For BMRB entry 19901: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.130 -3.211 RESID 2 (D): HA 4.547 4.547 4.548 -0.001 RESID 2 (D): CA 51.443 51.443 55.854 -4.411 RESID 2 (D): CB 37.826 37.826 40.501 -2.675 RESID 2 (D): H 8.403 8.403 8.793 -0.390 RESID 3 (A): N 124.021 124.021 122.228 1.793 RESID 3 (A): HA 4.208 4.208 4.089 0.119 RESID 3 (A): CA 49.830 49.830 54.017 -4.188 RESID 3 (A): CB 19.217 19.217 18.261 0.956 RESID 3 (A): H 8.037 8.037 8.337 -0.300 RESID 4 (A): N 123.330 123.330 121.227 2.103 RESID 4 (A): HA 4.273 4.273 4.040 0.233 RESID 4 (A): CA 53.661 53.661 54.281 -0.620 RESID 4 (A): CB 18.851 18.851 18.023 0.828 RESID 4 (A): H 8.154 8.154 7.809 0.345 RESID 5 (V): N 121.714 121.714 118.589 3.125 RESID 5 (V): HA 3.860 3.860 3.660 0.200 RESID 5 (V): CA 61.066 61.066 65.505 -4.439 RESID 5 (V): CB 29.555 29.555 31.743 -2.188 RESID 5 (V): H 7.879 7.879 7.630 0.249 RESID 6 (D): N 119.326 119.326 118.195 1.131 RESID 6 (D): HA 4.570 4.570 4.388 0.182 RESID 6 (D): CA 51.445 51.445 57.450 -6.005 RESID 6 (D): CB 36.700 36.700 40.535 -3.836 RESID 6 (D): H 8.119 8.119 8.385 -0.266 RESID 7 (T): N 114.710 114.710 116.747 -2.037 RESID 7 (T): HA 4.194 4.194 4.059 0.135 RESID 7 (T): CA 60.104 60.104 66.077 -5.973 RESID 7 (T): H 8.105 8.105 7.357 0.748 RESID 8 (S): N 117.416 117.416 117.058 0.358 RESID 8 (S): HA 4.414 4.414 4.121 0.293 RESID 8 (S): CA 55.884 55.884 60.794 -4.910 RESID 8 (S): CB 61.159 61.159 62.617 -1.458 RESID 8 (S): H 8.214 8.214 8.159 0.055 RESID 9 (S): N 118.098 118.098 118.133 -0.035 RESID 9 (S): HA 4.375 4.375 4.202 0.173 RESID 9 (S): CA 55.843 55.843 61.453 -5.610 RESID 9 (S): CB 61.159 61.159 63.270 -2.111 RESID 9 (S): H 8.336 8.336 7.638 0.698 RESID 10 (E): N 122.208 122.208 119.294 2.914 RESID 10 (E): HA 4.304 4.304 4.226 0.078 RESID 10 (E): CA 53.661 53.661 56.434 -2.773 RESID 10 (E): CB 26.455 26.455 30.159 -3.704 RESID 10 (E): H 8.208 8.208 8.033 0.175 RESID 11 (I): N 121.583 121.583 118.423 3.160 RESID 11 (I): HA 4.135 4.135 3.869 0.266 RESID 11 (I): CA 54.463 54.463 62.275 -7.812 RESID 11 (I): CB 35.883 35.883 35.149 0.734 RESID 11 (I): H 8.088 8.088 8.118 -0.030 RESID 12 (T): N 116.247 116.247 111.468 4.779 RESID 12 (T): HA 4.480 4.480 4.634 -0.154 RESID 12 (T): CA 58.814 58.814 63.015 -4.201 RESID 12 (T): CB 66.761 66.761 70.758 -3.997 RESID 12 (T): H 8.056 8.056 8.116 -0.060 RESID 13 (T): N 115.183 115.183 118.703 -3.520 RESID 13 (T): HA 4.250 4.250 3.920 0.330 RESID 13 (T): CA 59.306 59.306 66.842 -7.536 RESID 13 (T): H 8.160 8.160 8.683 -0.523 RESID 14 (K): N 120.221 120.221 118.667 1.554 RESID 14 (K): HA 4.173 4.173 4.194 -0.021 RESID 14 (K): CA 54.101 54.101 58.676 -4.575 RESID 14 (K): CB 29.927 29.927 31.739 -1.812 RESID 14 (K): H 8.160 8.160 8.031 0.129 RESID 15 (D): N 123.753 123.753 121.801 1.952 RESID 15 (D): HA 4.657 4.657 4.375 0.282 RESID 15 (D): CA 51.189 51.189 57.718 -6.529 RESID 15 (D): CB 37.920 37.920 40.020 -2.099 RESID 15 (D): H 8.378 8.378 8.176 0.202 RESID 16 (L): N 118.769 118.769 120.058 -1.289 RESID 16 (L): HA 4.031 4.031 3.922 0.109 RESID 16 (L): CA 54.535 54.535 58.053 -3.518 RESID 16 (L): CB 30.272 30.272 42.011 -11.739 RESID 16 (L): H 7.953 7.953 8.092 -0.139 RESID 17 (K): N 121.096 121.096 118.012 3.084 RESID 17 (K): HA 3.957 3.957 3.963 -0.006 RESID 17 (K): CA 56.012 56.012 59.763 -3.751 RESID 17 (K): CB 29.638 29.638 32.092 -2.454 RESID 17 (K): H 8.057 8.057 8.291 -0.234 RESID 18 (E): N 118.571 118.571 120.582 -2.011 RESID 18 (E): HA 4.137 4.137 4.063 0.074 RESID 18 (E): CA 54.293 54.293 59.485 -5.192 RESID 18 (E): CB 26.455 26.455 29.432 -2.977 RESID 18 (E): H 7.804 7.804 7.601 0.203 RESID 19 (K): N 120.047 120.047 118.653 1.394 RESID 19 (K): HA 4.097 4.097 3.950 0.147 RESID 19 (K): CA 54.934 54.934 59.745 -4.811 RESID 19 (K): CB 29.710 29.710 32.407 -2.696 RESID 19 (K): H 7.940 7.940 8.671 -0.731 RESID 20 (K): N 119.361 119.361 118.301 1.060 RESID 20 (K): HA 4.008 4.008 4.108 -0.100 RESID 20 (K): CA 54.580 54.580 58.780 -4.200 RESID 20 (K): CB 28.928 28.928 32.373 -3.445 RESID 20 (K): H 7.969 7.969 7.565 0.404 RESID 21 (E): N 121.206 121.206 119.100 2.106 RESID 21 (E): HA 4.141 4.141 4.148 -0.007 RESID 21 (E): CA 54.580 54.580 59.189 -4.609 RESID 21 (E): CB 26.455 26.455 30.189 -3.734 RESID 21 (E): H 8.180 8.180 7.827 0.353 RESID 22 (V): N 119.260 119.260 116.830 2.430 RESID 22 (V): HA 3.859 3.859 3.769 0.090 RESID 22 (V): CA 61.423 61.423 65.832 -4.409 RESID 22 (V): CB 29.547 29.547 30.697 -1.150 RESID 22 (V): H 7.881 7.881 8.621 -0.740 RESID 23 (V): N 120.382 120.382 121.111 -0.729 RESID 23 (V): HA 3.859 3.859 3.582 0.277 RESID 23 (V): CA 61.423 61.423 65.695 -4.272 RESID 23 (V): CB 29.547 29.547 31.433 -1.886 RESID 23 (V): H 7.881 7.881 7.393 0.488 RESID 24 (E): N 118.208 118.208 120.052 -1.844 RESID 24 (E): HA 4.210 4.210 4.002 0.208 RESID 24 (E): CA 53.453 53.453 59.515 -6.062 RESID 24 (E): CB 26.455 26.455 29.167 -2.712 RESID 24 (E): H 8.029 8.029 7.860 0.169 RESID 25 (E): N 121.979 121.979 119.913 2.066 RESID 25 (E): HA 4.274 4.274 4.068 0.206 RESID 25 (E): CA 53.407 53.407 58.142 -4.735 RESID 25 (E): CB 26.455 26.455 29.030 -2.575 RESID 25 (E): H 8.029 8.029 8.826 -0.797 RESID 26 (A): N 123.823 123.823 122.529 1.294 RESID 26 (A): HA 4.240 4.240 4.077 0.163 RESID 26 (A): CA 49.875 49.875 54.583 -4.708 RESID 26 (A): CB 16.491 16.491 18.155 -1.664 RESID 26 (A): H 7.998 7.998 7.859 0.139 RESID 27 (E): N 118.627 118.627 117.510 1.117 RESID 27 (E): HA 4.253 4.253 4.164 0.089 RESID 27 (E): CA 53.351 53.351 56.373 -3.022 RESID 27 (E): CB 26.455 26.455 29.487 -3.032 RESID 27 (E): H 8.018 8.018 7.896 0.122 N HA C CA CB H RESID 3 (A): 1.793 0.119 ----- -4.188 0.956 -0.300 RESID 4 (A): 2.103 0.233 ----- -0.620 0.828 0.345 RESID 5 (V): 3.125 0.200 ----- -4.439 -2.188 0.249 RESID 6 (D): 1.131 0.182 ----- -6.005 -3.836 -0.266 RESID 7 (T): -2.037 0.135 ----- -5.973 ----- 0.748 RESID 8 (S): 0.358 0.293 ----- -4.910 -1.458 0.055 RESID 9 (S): -0.035 0.173 ----- -5.610 -2.111 0.698 RESID 10 (E): 2.914 0.078 ----- -2.773 -3.704 0.175 RESID 11 (I): 3.160 0.266 ----- -7.812 0.734 -0.030 RESID 12 (T): 4.779 -0.154 ----- -4.201 -3.997 -0.060 RESID 13 (T): -3.520 0.330 ----- -7.536 ----- -0.523 RESID 14 (K): 1.554 -0.021 ----- -4.575 -1.812 0.129 RESID 15 (D): 1.952 0.282 ----- -6.529 -2.099 0.202 RESID 16 (L): -1.289 0.109 ----- -3.518 -11.739 -0.139 RESID 17 (K): 3.084 -0.006 ----- -3.751 -2.454 -0.234 RESID 18 (E): -2.011 0.074 ----- -5.192 -2.977 0.203 RESID 19 (K): 1.394 0.147 ----- -4.811 -2.696 -0.731 RESID 20 (K): 1.060 -0.100 ----- -4.200 -3.445 0.404 RESID 21 (E): 2.106 -0.007 ----- -4.609 -3.734 0.353 RESID 22 (V): 2.430 0.090 ----- -4.409 -1.150 -0.740 RESID 23 (V): -0.729 0.277 ----- -4.272 -1.886 0.488 RESID 24 (E): -1.844 0.208 ----- -6.062 -2.712 0.169 RESID 25 (E): 2.066 0.206 ----- -4.735 -2.575 -0.797 RESID 26 (A): 1.294 0.163 ----- -4.708 -1.664 0.139 RESID 27 (E): 1.117 0.089 ----- -3.022 -3.032 0.122 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 26 Average Difference: -0.875 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 26 Average Difference: -0.129 +/- 0.124 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.941 ppm Count: 26 Average Difference: 4.726 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 3.472 ppm Count: 24 Average Difference: 2.559 +/- 2.397 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 26 Average Difference: -0.010 +/- 0.416 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.042 -3.123 RESID 2 (D): HA 4.547 4.547 4.458 0.089 RESID 2 (D): CA 51.443 51.443 56.429 -4.986 RESID 2 (D): CB 37.826 37.826 40.475 -2.650 RESID 2 (D): H 8.403 8.403 8.610 -0.207 RESID 3 (A): N 124.021 124.021 122.201 1.820 RESID 3 (A): HA 4.208 4.208 4.146 0.062 RESID 3 (A): CA 49.830 49.830 54.258 -4.428 RESID 3 (A): CB 19.217 19.217 18.021 1.196 RESID 3 (A): H 8.037 8.037 8.371 -0.334 RESID 4 (A): N 123.330 123.330 122.120 1.210 RESID 4 (A): HA 4.273 4.273 3.982 0.291 RESID 4 (A): CA 53.661 53.661 54.898 -1.237 RESID 4 (A): CB 18.851 18.851 18.086 0.765 RESID 4 (A): H 8.154 8.154 7.945 0.209 RESID 5 (V): N 121.714 121.714 115.868 5.846 RESID 5 (V): HA 3.860 3.860 3.571 0.289 RESID 5 (V): CA 61.066 61.066 65.065 -3.999 RESID 5 (V): CB 29.555 29.555 31.192 -1.637 RESID 5 (V): H 7.879 7.879 7.567 0.312 RESID 6 (D): N 119.326 119.326 118.703 0.623 RESID 6 (D): HA 4.570 4.570 4.335 0.235 RESID 6 (D): CA 51.445 51.445 57.288 -5.843 RESID 6 (D): CB 36.700 36.700 40.689 -3.989 RESID 6 (D): H 8.119 8.119 8.636 -0.517 RESID 7 (T): N 114.710 114.710 111.993 2.717 RESID 7 (T): HA 4.194 4.194 4.228 -0.034 RESID 7 (T): CA 60.104 60.104 65.522 -5.418 RESID 7 (T): H 8.105 8.105 8.411 -0.306 RESID 8 (S): N 117.416 117.416 119.028 -1.612 RESID 8 (S): HA 4.414 4.414 4.198 0.216 RESID 8 (S): CA 55.884 55.884 61.375 -5.491 RESID 8 (S): CB 61.159 61.159 62.195 -1.036 RESID 8 (S): H 8.214 8.214 7.710 0.504 RESID 9 (S): N 118.098 118.098 117.900 0.198 RESID 9 (S): HA 4.375 4.375 4.215 0.160 RESID 9 (S): CA 55.843 55.843 61.042 -5.199 RESID 9 (S): CB 61.159 61.159 62.964 -1.805 RESID 9 (S): H 8.336 8.336 7.920 0.416 RESID 10 (E): N 122.208 122.208 120.199 2.009 RESID 10 (E): HA 4.304 4.304 4.125 0.179 RESID 10 (E): CA 53.661 53.661 58.000 -4.339 RESID 10 (E): CB 26.455 26.455 30.010 -3.555 RESID 10 (E): H 8.208 8.208 7.681 0.527 RESID 11 (I): N 121.583 121.583 119.521 2.062 RESID 11 (I): HA 4.135 4.135 4.107 0.028 RESID 11 (I): CA 54.463 54.463 61.660 -7.197 RESID 11 (I): CB 35.883 35.883 38.008 -2.125 RESID 11 (I): H 8.088 8.088 7.559 0.529 RESID 12 (T): N 116.247 116.247 120.537 -4.290 RESID 12 (T): HA 4.480 4.480 4.383 0.097 RESID 12 (T): CA 58.814 58.814 61.843 -3.029 RESID 12 (T): CB 66.761 66.761 69.154 -2.393 RESID 12 (T): H 8.056 8.056 8.427 -0.371 RESID 13 (T): N 115.183 115.183 119.889 -4.706 RESID 13 (T): HA 4.250 4.250 4.125 0.125 RESID 13 (T): CA 59.306 59.306 66.330 -7.024 RESID 13 (T): H 8.160 8.160 8.549 -0.389 RESID 14 (K): N 120.221 120.221 120.062 0.159 RESID 14 (K): HA 4.173 4.173 4.211 -0.038 RESID 14 (K): CA 54.101 54.101 58.639 -4.538 RESID 14 (K): CB 29.927 29.927 31.853 -1.926 RESID 14 (K): H 8.160 8.160 8.202 -0.042 RESID 15 (D): N 123.753 123.753 120.569 3.184 RESID 15 (D): HA 4.657 4.657 4.472 0.185 RESID 15 (D): CA 51.189 51.189 57.097 -5.908 RESID 15 (D): CB 37.920 37.920 40.294 -2.374 RESID 15 (D): H 8.378 8.378 8.220 0.158 RESID 16 (L): N 118.769 118.769 120.030 -1.261 RESID 16 (L): HA 4.031 4.031 3.964 0.067 RESID 16 (L): CA 54.535 54.535 58.170 -3.635 RESID 16 (L): CB 30.272 30.272 41.914 -11.642 RESID 16 (L): H 7.953 7.953 7.917 0.036 RESID 17 (K): N 121.096 121.096 118.489 2.607 RESID 17 (K): HA 3.957 3.957 3.852 0.105 RESID 17 (K): CA 56.012 56.012 60.434 -4.422 RESID 17 (K): CB 29.638 29.638 32.005 -2.367 RESID 17 (K): H 8.057 8.057 7.643 0.414 RESID 18 (E): N 118.571 118.571 119.624 -1.053 RESID 18 (E): HA 4.137 4.137 4.067 0.070 RESID 18 (E): CA 54.293 54.293 59.334 -5.041 RESID 18 (E): CB 26.455 26.455 29.477 -3.022 RESID 18 (E): H 7.804 7.804 7.757 0.047 RESID 19 (K): N 120.047 120.047 119.389 0.658 RESID 19 (K): HA 4.097 4.097 4.038 0.059 RESID 19 (K): CA 54.934 54.934 58.764 -3.830 RESID 19 (K): CB 29.710 29.710 32.349 -2.639 RESID 19 (K): H 7.940 7.940 7.990 -0.050 RESID 20 (K): N 119.361 119.361 118.861 0.500 RESID 20 (K): HA 4.008 4.008 4.049 -0.041 RESID 20 (K): CA 54.580 54.580 59.290 -4.710 RESID 20 (K): CB 28.928 28.928 32.419 -3.491 RESID 20 (K): H 7.969 7.969 8.165 -0.196 RESID 21 (E): N 121.206 121.206 120.686 0.520 RESID 21 (E): HA 4.141 4.141 4.079 0.062 RESID 21 (E): CA 54.580 54.580 59.245 -4.665 RESID 21 (E): CB 26.455 26.455 29.366 -2.911 RESID 21 (E): H 8.180 8.180 7.960 0.220 RESID 22 (V): N 119.260 119.260 119.531 -0.271 RESID 22 (V): HA 3.859 3.859 3.664 0.195 RESID 22 (V): CA 61.423 61.423 65.749 -4.325 RESID 22 (V): CB 29.547 29.547 31.710 -2.163 RESID 22 (V): H 7.881 7.881 7.789 0.092 RESID 23 (V): N 120.382 120.382 120.974 -0.592 RESID 23 (V): HA 3.859 3.859 3.570 0.289 RESID 23 (V): CA 61.423 61.423 65.862 -4.439 RESID 23 (V): CB 29.547 29.547 31.804 -2.257 RESID 23 (V): H 7.881 7.881 7.838 0.043 RESID 24 (E): N 118.208 118.208 120.591 -2.383 RESID 24 (E): HA 4.210 4.210 3.868 0.342 RESID 24 (E): CA 53.453 53.453 59.755 -6.302 RESID 24 (E): CB 26.455 26.455 29.312 -2.857 RESID 24 (E): H 8.029 8.029 8.002 0.027 RESID 25 (E): N 121.979 121.979 119.382 2.597 RESID 25 (E): HA 4.274 4.274 4.071 0.203 RESID 25 (E): CA 53.407 53.407 58.552 -5.145 RESID 25 (E): CB 26.455 26.455 29.422 -2.967 RESID 25 (E): H 8.029 8.029 8.175 -0.146 RESID 26 (A): N 123.823 123.823 122.542 1.281 RESID 26 (A): HA 4.240 4.240 4.122 0.118 RESID 26 (A): CA 49.875 49.875 54.487 -4.612 RESID 26 (A): CB 16.491 16.491 18.254 -1.763 RESID 26 (A): H 7.998 7.998 8.426 -0.428 RESID 27 (E): N 118.627 118.627 117.209 1.418 RESID 27 (E): HA 4.253 4.253 4.122 0.132 RESID 27 (E): CA 53.351 53.351 57.592 -4.241 RESID 27 (E): CB 26.455 26.455 30.222 -3.767 RESID 27 (E): H 8.018 8.018 8.113 -0.095 N HA C CA CB H RESID 3 (A): 1.820 0.062 ----- -4.428 1.196 -0.334 RESID 4 (A): 1.210 0.291 ----- -1.237 0.765 0.209 RESID 5 (V): 5.846 0.289 ----- -3.999 -1.637 0.312 RESID 6 (D): 0.623 0.235 ----- -5.843 -3.989 -0.517 RESID 7 (T): 2.717 -0.034 ----- -5.418 ----- -0.306 RESID 8 (S): -1.612 0.216 ----- -5.491 -1.036 0.504 RESID 9 (S): 0.198 0.160 ----- -5.199 -1.805 0.416 RESID 10 (E): 2.009 0.179 ----- -4.339 -3.555 0.527 RESID 11 (I): 2.062 0.028 ----- -7.197 -2.125 0.529 RESID 12 (T): -4.290 0.097 ----- -3.029 -2.393 -0.371 RESID 13 (T): -4.706 0.125 ----- -7.024 ----- -0.389 RESID 14 (K): 0.159 -0.038 ----- -4.538 -1.926 -0.042 RESID 15 (D): 3.184 0.185 ----- -5.908 -2.374 0.158 RESID 16 (L): -1.261 0.067 ----- -3.635 -11.642 0.036 RESID 17 (K): 2.607 0.105 ----- -4.422 -2.367 0.414 RESID 18 (E): -1.053 0.070 ----- -5.041 -3.022 0.047 RESID 19 (K): 0.658 0.059 ----- -3.830 -2.639 -0.050 RESID 20 (K): 0.500 -0.041 ----- -4.710 -3.491 -0.196 RESID 21 (E): 0.520 0.062 ----- -4.665 -2.911 0.220 RESID 22 (V): -0.271 0.195 ----- -4.325 -2.163 0.092 RESID 23 (V): -0.592 0.289 ----- -4.439 -2.257 0.043 RESID 24 (E): -2.383 0.342 ----- -6.302 -2.857 0.027 RESID 25 (E): 2.597 0.203 ----- -5.145 -2.967 -0.146 RESID 26 (A): 1.281 0.118 ----- -4.612 -1.763 -0.428 RESID 27 (E): 1.418 0.132 ----- -4.241 -3.767 -0.095 DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 26 Average Difference: -0.389 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 26 Average Difference: -0.134 +/- 0.105 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.914 ppm Count: 26 Average Difference: 4.769 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.453 ppm Count: 24 Average Difference: 2.641 +/- 2.272 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 26 Average Difference: -0.017 +/- 0.312 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.879 -3.960 RESID 2 (D): HA 4.547 4.547 4.461 0.086 RESID 2 (D): CA 51.443 51.443 56.096 -4.653 RESID 2 (D): CB 37.826 37.826 40.011 -2.185 RESID 2 (D): H 8.403 8.403 8.675 -0.272 RESID 3 (A): N 124.021 124.021 122.245 1.776 RESID 3 (A): HA 4.208 4.208 4.146 0.062 RESID 3 (A): CA 49.830 49.830 54.193 -4.363 RESID 3 (A): CB 19.217 19.217 17.956 1.261 RESID 3 (A): H 8.037 8.037 8.362 -0.325 RESID 4 (A): N 123.330 123.330 121.794 1.536 RESID 4 (A): HA 4.273 4.273 4.037 0.236 RESID 4 (A): CA 53.661 53.661 54.774 -1.113 RESID 4 (A): CB 18.851 18.851 18.260 0.591 RESID 4 (A): H 8.154 8.154 7.937 0.217 RESID 5 (V): N 121.714 121.714 117.977 3.737 RESID 5 (V): HA 3.860 3.860 3.632 0.228 RESID 5 (V): CA 61.066 61.066 66.067 -5.001 RESID 5 (V): CB 29.555 29.555 31.099 -1.544 RESID 5 (V): H 7.879 7.879 7.868 0.011 RESID 6 (D): N 119.326 119.326 118.643 0.683 RESID 6 (D): HA 4.570 4.570 4.418 0.152 RESID 6 (D): CA 51.445 51.445 57.201 -5.756 RESID 6 (D): CB 36.700 36.700 40.581 -3.881 RESID 6 (D): H 8.119 8.119 7.900 0.219 RESID 7 (T): N 114.710 114.710 113.721 0.989 RESID 7 (T): HA 4.194 4.194 4.030 0.164 RESID 7 (T): CA 60.104 60.104 65.751 -5.647 RESID 7 (T): H 8.105 8.105 7.472 0.633 RESID 8 (S): N 117.416 117.416 116.839 0.577 RESID 8 (S): HA 4.414 4.414 4.114 0.300 RESID 8 (S): CA 55.884 55.884 61.564 -5.680 RESID 8 (S): CB 61.159 61.159 62.317 -1.158 RESID 8 (S): H 8.214 8.214 8.119 0.095 RESID 9 (S): N 118.098 118.098 118.047 0.051 RESID 9 (S): HA 4.375 4.375 4.199 0.176 RESID 9 (S): CA 55.843 55.843 61.100 -5.257 RESID 9 (S): CB 61.159 61.159 63.109 -1.950 RESID 9 (S): H 8.336 8.336 7.687 0.649 RESID 10 (E): N 122.208 122.208 118.272 3.936 RESID 10 (E): HA 4.304 4.304 4.178 0.126 RESID 10 (E): CA 53.661 53.661 57.606 -3.945 RESID 10 (E): CB 26.455 26.455 30.511 -4.056 RESID 10 (E): H 8.208 8.208 7.872 0.336 RESID 11 (I): N 121.583 121.583 114.412 7.171 RESID 11 (I): HA 4.135 4.135 4.551 -0.416 RESID 11 (I): CA 54.463 54.463 60.614 -6.151 RESID 11 (I): CB 35.883 35.883 38.464 -2.581 RESID 11 (I): H 8.088 8.088 7.747 0.341 RESID 12 (T): N 116.247 116.247 117.150 -0.903 RESID 12 (T): HA 4.480 4.480 4.590 -0.110 RESID 12 (T): CA 58.814 58.814 62.347 -3.534 RESID 12 (T): CB 66.761 66.761 70.378 -3.617 RESID 12 (T): H 8.056 8.056 8.125 -0.069 RESID 13 (T): N 115.183 115.183 115.925 -0.742 RESID 13 (T): HA 4.250 4.250 3.968 0.282 RESID 13 (T): CA 59.306 59.306 65.803 -6.497 RESID 13 (T): H 8.160 8.160 8.643 -0.483 RESID 14 (K): N 120.221 120.221 119.337 0.884 RESID 14 (K): HA 4.173 4.173 4.204 -0.031 RESID 14 (K): CA 54.101 54.101 58.993 -4.892 RESID 14 (K): CB 29.927 29.927 32.202 -2.275 RESID 14 (K): H 8.160 8.160 8.471 -0.311 RESID 15 (D): N 123.753 123.753 121.186 2.567 RESID 15 (D): HA 4.657 4.657 4.421 0.236 RESID 15 (D): CA 51.189 51.189 57.241 -6.052 RESID 15 (D): CB 37.920 37.920 40.488 -2.568 RESID 15 (D): H 8.378 8.378 8.279 0.099 RESID 16 (L): N 118.769 118.769 120.276 -1.507 RESID 16 (L): HA 4.031 4.031 3.909 0.122 RESID 16 (L): CA 54.535 54.535 57.614 -3.079 RESID 16 (L): CB 30.272 30.272 41.896 -11.624 RESID 16 (L): H 7.953 7.953 8.148 -0.195 RESID 17 (K): N 121.096 121.096 118.067 3.029 RESID 17 (K): HA 3.957 3.957 3.949 0.008 RESID 17 (K): CA 56.012 56.012 59.522 -3.510 RESID 17 (K): CB 29.638 29.638 32.156 -2.518 RESID 17 (K): H 8.057 8.057 8.005 0.052 RESID 18 (E): N 118.571 118.571 119.401 -0.830 RESID 18 (E): HA 4.137 4.137 4.036 0.101 RESID 18 (E): CA 54.293 54.293 59.726 -5.433 RESID 18 (E): CB 26.455 26.455 29.408 -2.953 RESID 18 (E): H 7.804 7.804 8.337 -0.533 RESID 19 (K): N 120.047 120.047 118.488 1.559 RESID 19 (K): HA 4.097 4.097 4.079 0.018 RESID 19 (K): CA 54.934 54.934 58.849 -3.916 RESID 19 (K): CB 29.710 29.710 31.944 -2.234 RESID 19 (K): H 7.940 7.940 7.382 0.558 RESID 20 (K): N 119.361 119.361 118.608 0.753 RESID 20 (K): HA 4.008 4.008 4.151 -0.143 RESID 20 (K): CA 54.580 54.580 58.631 -4.051 RESID 20 (K): CB 28.928 28.928 32.009 -3.081 RESID 20 (K): H 7.969 7.969 7.411 0.558 RESID 21 (E): N 121.206 121.206 120.161 1.045 RESID 21 (E): HA 4.141 4.141 4.400 -0.259 RESID 21 (E): CA 54.580 54.580 58.677 -4.097 RESID 21 (E): CB 26.455 26.455 29.593 -3.138 RESID 21 (E): H 8.180 8.180 7.804 0.376 RESID 22 (V): N 119.260 119.260 118.763 0.497 RESID 22 (V): HA 3.859 3.859 3.705 0.154 RESID 22 (V): CA 61.423 61.423 66.411 -4.988 RESID 22 (V): CB 29.547 29.547 31.758 -2.211 RESID 22 (V): H 7.881 7.881 8.093 -0.212 RESID 23 (V): N 120.382 120.382 117.193 3.189 RESID 23 (V): HA 3.859 3.859 3.693 0.166 RESID 23 (V): CA 61.423 61.423 65.194 -3.771 RESID 23 (V): CB 29.547 29.547 30.334 -0.787 RESID 23 (V): H 7.881 7.881 7.497 0.384 RESID 24 (E): N 118.208 118.208 120.864 -2.656 RESID 24 (E): HA 4.210 4.210 3.913 0.297 RESID 24 (E): CA 53.453 53.453 59.703 -6.250 RESID 24 (E): CB 26.455 26.455 29.048 -2.593 RESID 24 (E): H 8.029 8.029 7.828 0.201 RESID 25 (E): N 121.979 121.979 119.732 2.247 RESID 25 (E): HA 4.274 4.274 4.084 0.190 RESID 25 (E): CA 53.407 53.407 57.991 -4.584 RESID 25 (E): CB 26.455 26.455 29.412 -2.957 RESID 25 (E): H 8.029 8.029 7.652 0.377 RESID 26 (A): N 123.823 123.823 123.235 0.588 RESID 26 (A): HA 4.240 4.240 4.050 0.190 RESID 26 (A): CA 49.875 49.875 54.816 -4.941 RESID 26 (A): CB 16.491 16.491 18.093 -1.601 RESID 26 (A): H 7.998 7.998 8.469 -0.471 RESID 27 (E): N 118.627 118.627 116.431 2.196 RESID 27 (E): HA 4.253 4.253 4.251 0.002 RESID 27 (E): CA 53.351 53.351 56.380 -3.029 RESID 27 (E): CB 26.455 26.455 30.100 -3.645 RESID 27 (E): H 8.018 8.018 7.897 0.121 N HA C CA CB H RESID 3 (A): 1.776 0.062 ----- -4.363 1.261 -0.325 RESID 4 (A): 1.536 0.236 ----- -1.113 0.591 0.217 RESID 5 (V): 3.737 0.228 ----- -5.001 -1.544 0.011 RESID 6 (D): 0.683 0.152 ----- -5.756 -3.881 0.219 RESID 7 (T): 0.989 0.164 ----- -5.647 ----- 0.633 RESID 8 (S): 0.577 0.300 ----- -5.680 -1.158 0.095 RESID 9 (S): 0.051 0.176 ----- -5.257 -1.950 0.649 RESID 10 (E): 3.936 0.126 ----- -3.945 -4.056 0.336 RESID 11 (I): 7.171 -0.416 ----- -6.151 -2.581 0.341 RESID 12 (T): -0.903 -0.110 ----- -3.534 -3.617 -0.069 RESID 13 (T): -0.742 0.282 ----- -6.497 ----- -0.483 RESID 14 (K): 0.884 -0.031 ----- -4.892 -2.275 -0.311 RESID 15 (D): 2.567 0.236 ----- -6.052 -2.568 0.099 RESID 16 (L): -1.507 0.122 ----- -3.079 -11.624 -0.195 RESID 17 (K): 3.029 0.008 ----- -3.510 -2.518 0.052 RESID 18 (E): -0.830 0.101 ----- -5.433 -2.953 -0.533 RESID 19 (K): 1.559 0.018 ----- -3.916 -2.234 0.558 RESID 20 (K): 0.753 -0.143 ----- -4.051 -3.081 0.558 RESID 21 (E): 1.045 -0.259 ----- -4.097 -3.138 0.376 RESID 22 (V): 0.497 0.154 ----- -4.988 -2.211 -0.212 RESID 23 (V): 3.189 0.166 ----- -3.771 -0.787 0.384 RESID 24 (E): -2.656 0.297 ----- -6.250 -2.593 0.201 RESID 25 (E): 2.247 0.190 ----- -4.584 -2.957 0.377 RESID 26 (A): 0.588 0.190 ----- -4.941 -1.601 -0.471 RESID 27 (E): 2.196 0.002 ----- -3.029 -3.645 0.121 DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 26 Average Difference: -1.093 +/- 2.240 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 26 Average Difference: -0.090 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.776 ppm Count: 26 Average Difference: 4.623 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 3.468 ppm Count: 24 Average Difference: 2.638 +/- 2.300 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 26 Average Difference: -0.091 +/- 0.356 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 123.646 -1.727 RESID 2 (D): HA 4.547 4.547 4.497 0.050 RESID 2 (D): CA 51.443 51.443 56.508 -5.065 RESID 2 (D): CB 37.826 37.826 40.796 -2.970 RESID 2 (D): H 8.403 8.403 8.563 -0.160 RESID 3 (A): N 124.021 124.021 121.964 2.057 RESID 3 (A): HA 4.208 4.208 4.137 0.071 RESID 3 (A): CA 49.830 49.830 54.073 -4.243 RESID 3 (A): CB 19.217 19.217 18.108 1.109 RESID 3 (A): H 8.037 8.037 8.283 -0.246 RESID 4 (A): N 123.330 123.330 121.454 1.876 RESID 4 (A): HA 4.273 4.273 4.008 0.265 RESID 4 (A): CA 53.661 53.661 54.526 -0.865 RESID 4 (A): CB 18.851 18.851 18.014 0.837 RESID 4 (A): H 8.154 8.154 8.339 -0.185 RESID 5 (V): N 121.714 121.714 119.786 1.928 RESID 5 (V): HA 3.860 3.860 3.593 0.267 RESID 5 (V): CA 61.066 61.066 66.397 -5.331 RESID 5 (V): CB 29.555 29.555 31.520 -1.965 RESID 5 (V): H 7.879 7.879 7.684 0.195 RESID 6 (D): N 119.326 119.326 118.582 0.744 RESID 6 (D): HA 4.570 4.570 4.384 0.186 RESID 6 (D): CA 51.445 51.445 57.196 -5.751 RESID 6 (D): CB 36.700 36.700 40.961 -4.261 RESID 6 (D): H 8.119 8.119 8.323 -0.204 RESID 7 (T): N 114.710 114.710 112.050 2.660 RESID 7 (T): HA 4.194 4.194 4.034 0.160 RESID 7 (T): CA 60.104 60.104 65.825 -5.721 RESID 7 (T): H 8.105 8.105 8.458 -0.353 RESID 8 (S): N 117.416 117.416 117.433 -0.017 RESID 8 (S): HA 4.414 4.414 4.064 0.350 RESID 8 (S): CA 55.884 55.884 60.669 -4.785 RESID 8 (S): CB 61.159 61.159 62.350 -1.191 RESID 8 (S): H 8.214 8.214 8.319 -0.105 RESID 9 (S): N 118.098 118.098 120.031 -1.933 RESID 9 (S): HA 4.375 4.375 4.154 0.221 RESID 9 (S): CA 55.843 55.843 60.995 -5.152 RESID 9 (S): CB 61.159 61.159 63.175 -2.015 RESID 9 (S): H 8.336 8.336 7.719 0.617 RESID 10 (E): N 122.208 122.208 119.783 2.425 RESID 10 (E): HA 4.304 4.304 4.229 0.075 RESID 10 (E): CA 53.661 53.661 56.682 -3.021 RESID 10 (E): CB 26.455 26.455 30.009 -3.554 RESID 10 (E): H 8.208 8.208 8.235 -0.027 RESID 11 (I): N 121.583 121.583 115.994 5.589 RESID 11 (I): HA 4.135 4.135 3.697 0.438 RESID 11 (I): CA 54.463 54.463 63.188 -8.725 RESID 11 (I): CB 35.883 35.883 36.717 -0.834 RESID 11 (I): H 8.088 8.088 8.031 0.057 RESID 12 (T): N 116.247 116.247 106.857 9.390 RESID 12 (T): HA 4.480 4.480 4.205 0.275 RESID 12 (T): CA 58.814 58.814 64.658 -5.844 RESID 12 (T): CB 66.761 66.761 67.325 -0.564 RESID 12 (T): H 8.056 8.056 8.552 -0.496 RESID 13 (T): N 115.183 115.183 116.676 -1.493 RESID 13 (T): HA 4.250 4.250 3.923 0.327 RESID 13 (T): CA 59.306 59.306 66.388 -7.082 RESID 13 (T): H 8.160 8.160 8.486 -0.326 RESID 14 (K): N 120.221 120.221 120.234 -0.013 RESID 14 (K): HA 4.173 4.173 4.140 0.033 RESID 14 (K): CA 54.101 54.101 59.369 -5.268 RESID 14 (K): CB 29.927 29.927 31.916 -1.989 RESID 14 (K): H 8.160 8.160 8.167 -0.007 RESID 15 (D): N 123.753 123.753 121.091 2.662 RESID 15 (D): HA 4.657 4.657 4.361 0.296 RESID 15 (D): CA 51.189 51.189 56.933 -5.744 RESID 15 (D): CB 37.920 37.920 40.181 -2.261 RESID 15 (D): H 8.378 8.378 8.277 0.101 RESID 16 (L): N 118.769 118.769 119.924 -1.155 RESID 16 (L): HA 4.031 4.031 4.014 0.017 RESID 16 (L): CA 54.535 54.535 57.406 -2.871 RESID 16 (L): CB 30.272 30.272 41.260 -10.988 RESID 16 (L): H 7.953 7.953 8.055 -0.102 RESID 17 (K): N 121.096 121.096 118.885 2.211 RESID 17 (K): HA 3.957 3.957 4.012 -0.055 RESID 17 (K): CA 56.012 56.012 59.771 -3.759 RESID 17 (K): CB 29.638 29.638 32.239 -2.601 RESID 17 (K): H 8.057 8.057 8.164 -0.107 RESID 18 (E): N 118.571 118.571 119.429 -0.858 RESID 18 (E): HA 4.137 4.137 4.120 0.017 RESID 18 (E): CA 54.293 54.293 59.173 -4.880 RESID 18 (E): CB 26.455 26.455 29.782 -3.328 RESID 18 (E): H 7.804 7.804 7.872 -0.068 RESID 19 (K): N 120.047 120.047 119.614 0.433 RESID 19 (K): HA 4.097 4.097 4.088 0.009 RESID 19 (K): CA 54.934 54.934 59.069 -4.135 RESID 19 (K): CB 29.710 29.710 32.594 -2.884 RESID 19 (K): H 7.940 7.940 8.327 -0.387 RESID 20 (K): N 119.361 119.361 118.672 0.689 RESID 20 (K): HA 4.008 4.008 4.059 -0.051 RESID 20 (K): CA 54.580 54.580 59.196 -4.615 RESID 20 (K): CB 28.928 28.928 32.523 -3.595 RESID 20 (K): H 7.969 7.969 8.088 -0.119 RESID 21 (E): N 121.206 121.206 119.510 1.696 RESID 21 (E): HA 4.141 4.141 4.120 0.021 RESID 21 (E): CA 54.580 54.580 58.698 -4.118 RESID 21 (E): CB 26.455 26.455 28.965 -2.510 RESID 21 (E): H 8.180 8.180 7.680 0.500 RESID 22 (V): N 119.260 119.260 120.333 -1.073 RESID 22 (V): HA 3.859 3.859 3.739 0.120 RESID 22 (V): CA 61.423 61.423 65.842 -4.419 RESID 22 (V): CB 29.547 29.547 31.977 -2.429 RESID 22 (V): H 7.881 7.881 7.553 0.328 RESID 23 (V): N 120.382 120.382 119.282 1.100 RESID 23 (V): HA 3.859 3.859 3.599 0.260 RESID 23 (V): CA 61.423 61.423 65.874 -4.451 RESID 23 (V): CB 29.547 29.547 31.324 -1.777 RESID 23 (V): H 7.881 7.881 7.215 0.666 RESID 24 (E): N 118.208 118.208 119.405 -1.197 RESID 24 (E): HA 4.210 4.210 4.053 0.157 RESID 24 (E): CA 53.453 53.453 59.219 -5.766 RESID 24 (E): CB 26.455 26.455 28.880 -2.425 RESID 24 (E): H 8.029 8.029 7.850 0.179 RESID 25 (E): N 121.979 121.979 119.220 2.759 RESID 25 (E): HA 4.274 4.274 4.108 0.166 RESID 25 (E): CA 53.407 53.407 58.464 -5.057 RESID 25 (E): CB 26.455 26.455 29.159 -2.704 RESID 25 (E): H 8.029 8.029 7.880 0.149 RESID 26 (A): N 123.823 123.823 122.864 0.959 RESID 26 (A): HA 4.240 4.240 4.035 0.205 RESID 26 (A): CA 49.875 49.875 54.687 -4.812 RESID 26 (A): CB 16.491 16.491 18.110 -1.619 RESID 26 (A): H 7.998 7.998 7.833 0.165 RESID 27 (E): N 118.627 118.627 118.105 0.522 RESID 27 (E): HA 4.253 4.253 3.996 0.257 RESID 27 (E): CA 53.351 53.351 56.189 -2.838 RESID 27 (E): CB 26.455 26.455 29.553 -3.098 RESID 27 (E): H 8.018 8.018 7.915 0.103 N HA C CA CB H RESID 3 (A): 2.057 0.071 ----- -4.243 1.109 -0.246 RESID 4 (A): 1.876 0.265 ----- -0.865 0.837 -0.185 RESID 5 (V): 1.928 0.267 ----- -5.331 -1.965 0.195 RESID 6 (D): 0.744 0.186 ----- -5.751 -4.261 -0.204 RESID 7 (T): 2.660 0.160 ----- -5.721 ----- -0.353 RESID 8 (S): -0.017 0.350 ----- -4.785 -1.191 -0.105 RESID 9 (S): -1.933 0.221 ----- -5.152 -2.015 0.617 RESID 10 (E): 2.425 0.075 ----- -3.021 -3.554 -0.027 RESID 11 (I): 5.589 0.438 ----- -8.725 -0.834 0.057 RESID 12 (T): 9.390 0.275 ----- -5.844 -0.564 -0.496 RESID 13 (T): -1.493 0.327 ----- -7.082 ----- -0.326 RESID 14 (K): -0.013 0.033 ----- -5.268 -1.989 -0.007 RESID 15 (D): 2.662 0.296 ----- -5.744 -2.261 0.101 RESID 16 (L): -1.155 0.017 ----- -2.871 -10.988 -0.102 RESID 17 (K): 2.211 -0.055 ----- -3.759 -2.601 -0.107 RESID 18 (E): -0.858 0.017 ----- -4.880 -3.328 -0.068 RESID 19 (K): 0.433 0.009 ----- -4.135 -2.884 -0.387 RESID 20 (K): 0.689 -0.051 ----- -4.615 -3.595 -0.119 RESID 21 (E): 1.696 0.021 ----- -4.118 -2.510 0.500 RESID 22 (V): -1.073 0.120 ----- -4.419 -2.429 0.328 RESID 23 (V): 1.100 0.260 ----- -4.451 -1.777 0.666 RESID 24 (E): -1.197 0.157 ----- -5.766 -2.425 0.179 RESID 25 (E): 2.759 0.166 ----- -5.057 -2.704 0.149 RESID 26 (A): 0.959 0.205 ----- -4.812 -1.619 0.165 RESID 27 (E): 0.522 0.257 ----- -2.838 -3.098 0.103 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 26 Average Difference: -1.163 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 26 Average Difference: -0.159 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.997 ppm Count: 26 Average Difference: 4.782 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 3.301 ppm Count: 24 Average Difference: 2.484 +/- 2.221 ppm DATA CS_STAT_INFO HN RMS: 0.289 ppm Count: 26 Average Difference: -0.006 +/- 0.294 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.363 -2.444 RESID 2 (D): HA 4.547 4.547 4.547 -0.000 RESID 2 (D): CA 51.443 51.443 55.789 -4.346 RESID 2 (D): CB 37.826 37.826 40.564 -2.738 RESID 2 (D): H 8.403 8.403 8.647 -0.244 RESID 3 (A): N 124.021 124.021 122.397 1.624 RESID 3 (A): HA 4.208 4.208 4.233 -0.025 RESID 3 (A): CA 49.830 49.830 54.100 -4.270 RESID 3 (A): CB 19.217 19.217 18.414 0.803 RESID 3 (A): H 8.037 8.037 8.387 -0.350 RESID 4 (A): N 123.330 123.330 121.488 1.842 RESID 4 (A): HA 4.273 4.273 4.080 0.193 RESID 4 (A): CA 53.661 53.661 54.287 -0.626 RESID 4 (A): CB 18.851 18.851 18.282 0.569 RESID 4 (A): H 8.154 8.154 7.763 0.391 RESID 5 (V): N 121.714 121.714 118.340 3.374 RESID 5 (V): HA 3.860 3.860 3.541 0.319 RESID 5 (V): CA 61.066 61.066 66.877 -5.811 RESID 5 (V): CB 29.555 29.555 31.628 -2.074 RESID 5 (V): H 7.879 7.879 7.978 -0.099 RESID 6 (D): N 119.326 119.326 118.927 0.399 RESID 6 (D): HA 4.570 4.570 4.366 0.204 RESID 6 (D): CA 51.445 51.445 57.406 -5.960 RESID 6 (D): CB 36.700 36.700 40.414 -3.714 RESID 6 (D): H 8.119 8.119 7.990 0.129 RESID 7 (T): N 114.710 114.710 117.314 -2.604 RESID 7 (T): HA 4.194 4.194 3.997 0.197 RESID 7 (T): CA 60.104 60.104 66.202 -6.098 RESID 7 (T): H 8.105 8.105 7.550 0.555 RESID 8 (S): N 117.416 117.416 116.677 0.739 RESID 8 (S): HA 4.414 4.414 4.116 0.298 RESID 8 (S): CA 55.884 55.884 61.270 -5.386 RESID 8 (S): CB 61.159 61.159 62.787 -1.628 RESID 8 (S): H 8.214 8.214 7.954 0.260 RESID 9 (S): N 118.098 118.098 116.295 1.803 RESID 9 (S): HA 4.375 4.375 4.163 0.212 RESID 9 (S): CA 55.843 55.843 61.208 -5.365 RESID 9 (S): CB 61.159 61.159 63.040 -1.881 RESID 9 (S): H 8.336 8.336 7.793 0.543 RESID 10 (E): N 122.208 122.208 119.302 2.906 RESID 10 (E): HA 4.304 4.304 4.208 0.096 RESID 10 (E): CA 53.661 53.661 58.053 -4.392 RESID 10 (E): CB 26.455 26.455 30.683 -4.228 RESID 10 (E): H 8.208 8.208 7.917 0.291 RESID 11 (I): N 121.583 121.583 115.602 5.981 RESID 11 (I): HA 4.135 4.135 4.598 -0.463 RESID 11 (I): CA 54.463 54.463 60.222 -5.759 RESID 11 (I): CB 35.883 35.883 40.049 -4.166 RESID 11 (I): H 8.088 8.088 8.041 0.047 RESID 12 (T): N 116.247 116.247 114.717 1.530 RESID 12 (T): HA 4.480 4.480 4.642 -0.162 RESID 12 (T): CA 58.814 58.814 61.515 -2.701 RESID 12 (T): CB 66.761 66.761 69.790 -3.029 RESID 12 (T): H 8.056 8.056 8.629 -0.573 RESID 13 (T): N 115.183 115.183 117.037 -1.854 RESID 13 (T): HA 4.250 4.250 3.981 0.269 RESID 13 (T): CA 59.306 59.306 65.393 -6.087 RESID 13 (T): H 8.160 8.160 8.224 -0.064 RESID 14 (K): N 120.221 120.221 120.482 -0.261 RESID 14 (K): HA 4.173 4.173 4.094 0.079 RESID 14 (K): CA 54.101 54.101 59.261 -5.160 RESID 14 (K): CB 29.927 29.927 32.025 -2.098 RESID 14 (K): H 8.160 8.160 8.363 -0.203 RESID 15 (D): N 123.753 123.753 120.568 3.185 RESID 15 (D): HA 4.657 4.657 4.449 0.208 RESID 15 (D): CA 51.189 51.189 56.589 -5.400 RESID 15 (D): CB 37.920 37.920 40.151 -2.232 RESID 15 (D): H 8.378 8.378 8.181 0.197 RESID 16 (L): N 118.769 118.769 120.697 -1.928 RESID 16 (L): HA 4.031 4.031 3.976 0.055 RESID 16 (L): CA 54.535 54.535 57.730 -3.195 RESID 16 (L): CB 30.272 30.272 42.021 -11.749 RESID 16 (L): H 7.953 7.953 7.813 0.140 RESID 17 (K): N 121.096 121.096 118.628 2.468 RESID 17 (K): HA 3.957 3.957 3.843 0.114 RESID 17 (K): CA 56.012 56.012 59.935 -3.923 RESID 17 (K): CB 29.638 29.638 31.888 -2.250 RESID 17 (K): H 8.057 8.057 7.782 0.275 RESID 18 (E): N 118.571 118.571 118.908 -0.337 RESID 18 (E): HA 4.137 4.137 4.113 0.024 RESID 18 (E): CA 54.293 54.293 58.972 -4.679 RESID 18 (E): CB 26.455 26.455 29.354 -2.899 RESID 18 (E): H 7.804 7.804 7.887 -0.083 RESID 19 (K): N 120.047 120.047 118.955 1.092 RESID 19 (K): HA 4.097 4.097 4.076 0.021 RESID 19 (K): CA 54.934 54.934 59.326 -4.392 RESID 19 (K): CB 29.710 29.710 32.510 -2.800 RESID 19 (K): H 7.940 7.940 7.402 0.538 RESID 20 (K): N 119.361 119.361 119.002 0.359 RESID 20 (K): HA 4.008 4.008 4.121 -0.113 RESID 20 (K): CA 54.580 54.580 58.602 -4.022 RESID 20 (K): CB 28.928 28.928 32.190 -3.262 RESID 20 (K): H 7.969 7.969 8.276 -0.307 RESID 21 (E): N 121.206 121.206 119.227 1.979 RESID 21 (E): HA 4.141 4.141 4.143 -0.002 RESID 21 (E): CA 54.580 54.580 59.153 -4.573 RESID 21 (E): CB 26.455 26.455 29.576 -3.121 RESID 21 (E): H 8.180 8.180 7.794 0.386 RESID 22 (V): N 119.260 119.260 117.259 2.001 RESID 22 (V): HA 3.859 3.859 3.800 0.059 RESID 22 (V): CA 61.423 61.423 65.754 -4.331 RESID 22 (V): CB 29.547 29.547 30.525 -0.978 RESID 22 (V): H 7.881 7.881 7.726 0.155 RESID 23 (V): N 120.382 120.382 121.394 -1.012 RESID 23 (V): HA 3.859 3.859 3.650 0.209 RESID 23 (V): CA 61.423 61.423 65.727 -4.304 RESID 23 (V): CB 29.547 29.547 30.475 -0.928 RESID 23 (V): H 7.881 7.881 7.543 0.338 RESID 24 (E): N 118.208 118.208 120.552 -2.344 RESID 24 (E): HA 4.210 4.210 3.924 0.286 RESID 24 (E): CA 53.453 53.453 59.610 -6.157 RESID 24 (E): CB 26.455 26.455 29.130 -2.675 RESID 24 (E): H 8.029 8.029 7.849 0.180 RESID 25 (E): N 121.979 121.979 118.444 3.535 RESID 25 (E): HA 4.274 4.274 4.097 0.177 RESID 25 (E): CA 53.407 53.407 58.152 -4.745 RESID 25 (E): CB 26.455 26.455 29.182 -2.727 RESID 25 (E): H 8.029 8.029 7.910 0.119 RESID 26 (A): N 123.823 123.823 123.229 0.594 RESID 26 (A): HA 4.240 4.240 4.088 0.152 RESID 26 (A): CA 49.875 49.875 54.595 -4.720 RESID 26 (A): CB 16.491 16.491 18.879 -2.388 RESID 26 (A): H 7.998 7.998 8.545 -0.547 RESID 27 (E): N 118.627 118.627 119.379 -0.752 RESID 27 (E): HA 4.253 4.253 4.077 0.176 RESID 27 (E): CA 53.351 53.351 57.227 -3.876 RESID 27 (E): CB 26.455 26.455 30.013 -3.558 RESID 27 (E): H 8.018 8.018 8.171 -0.153 N HA C CA CB H RESID 3 (A): 1.624 -0.025 ----- -4.270 0.803 -0.350 RESID 4 (A): 1.842 0.193 ----- -0.626 0.569 0.391 RESID 5 (V): 3.374 0.319 ----- -5.811 -2.074 -0.099 RESID 6 (D): 0.399 0.204 ----- -5.960 -3.714 0.129 RESID 7 (T): -2.604 0.197 ----- -6.098 ----- 0.555 RESID 8 (S): 0.739 0.298 ----- -5.386 -1.628 0.260 RESID 9 (S): 1.803 0.212 ----- -5.365 -1.881 0.543 RESID 10 (E): 2.906 0.096 ----- -4.392 -4.228 0.291 RESID 11 (I): 5.981 -0.463 ----- -5.759 -4.166 0.047 RESID 12 (T): 1.530 -0.162 ----- -2.701 -3.029 -0.573 RESID 13 (T): -1.854 0.269 ----- -6.087 ----- -0.064 RESID 14 (K): -0.261 0.079 ----- -5.160 -2.098 -0.203 RESID 15 (D): 3.185 0.208 ----- -5.400 -2.232 0.197 RESID 16 (L): -1.928 0.055 ----- -3.195 -11.749 0.140 RESID 17 (K): 2.468 0.114 ----- -3.923 -2.250 0.275 RESID 18 (E): -0.337 0.024 ----- -4.679 -2.899 -0.083 RESID 19 (K): 1.092 0.021 ----- -4.392 -2.800 0.538 RESID 20 (K): 0.359 -0.113 ----- -4.022 -3.262 -0.307 RESID 21 (E): 1.979 -0.002 ----- -4.573 -3.121 0.386 RESID 22 (V): 2.001 0.059 ----- -4.331 -0.978 0.155 RESID 23 (V): -1.012 0.209 ----- -4.304 -0.928 0.338 RESID 24 (E): -2.344 0.286 ----- -6.157 -2.675 0.180 RESID 25 (E): 3.535 0.177 ----- -4.745 -2.727 0.119 RESID 26 (A): 0.594 0.152 ----- -4.720 -2.388 -0.547 RESID 27 (E): -0.752 0.176 ----- -3.876 -3.558 -0.153 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 26 Average Difference: -0.841 +/- 2.145 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 26 Average Difference: -0.099 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.777 ppm Count: 26 Average Difference: 4.626 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 3.542 ppm Count: 24 Average Difference: 2.740 +/- 2.293 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 26 Average Difference: -0.074 +/- 0.318 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.828 -3.909 RESID 2 (D): HA 4.547 4.547 4.462 0.085 RESID 2 (D): CA 51.443 51.443 56.232 -4.789 RESID 2 (D): CB 37.826 37.826 39.595 -1.769 RESID 2 (D): H 8.403 8.403 8.793 -0.390 RESID 3 (A): N 124.021 124.021 121.853 2.168 RESID 3 (A): HA 4.208 4.208 4.106 0.102 RESID 3 (A): CA 49.830 49.830 54.090 -4.261 RESID 3 (A): CB 19.217 19.217 17.879 1.338 RESID 3 (A): H 8.037 8.037 8.249 -0.212 RESID 4 (A): N 123.330 123.330 121.788 1.542 RESID 4 (A): HA 4.273 4.273 4.096 0.177 RESID 4 (A): CA 53.661 53.661 54.574 -0.913 RESID 4 (A): CB 18.851 18.851 18.484 0.367 RESID 4 (A): H 8.154 8.154 8.360 -0.206 RESID 5 (V): N 121.714 121.714 118.561 3.153 RESID 5 (V): HA 3.860 3.860 3.705 0.155 RESID 5 (V): CA 61.066 61.066 66.243 -5.177 RESID 5 (V): CB 29.555 29.555 31.468 -1.913 RESID 5 (V): H 7.879 7.879 7.968 -0.089 RESID 6 (D): N 119.326 119.326 119.166 0.160 RESID 6 (D): HA 4.570 4.570 4.405 0.165 RESID 6 (D): CA 51.445 51.445 57.783 -6.338 RESID 6 (D): CB 36.700 36.700 40.665 -3.965 RESID 6 (D): H 8.119 8.119 7.849 0.270 RESID 7 (T): N 114.710 114.710 116.434 -1.724 RESID 7 (T): HA 4.194 4.194 4.039 0.155 RESID 7 (T): CA 60.104 60.104 65.971 -5.867 RESID 7 (T): H 8.105 8.105 7.278 0.827 RESID 8 (S): N 117.416 117.416 117.702 -0.286 RESID 8 (S): HA 4.414 4.414 4.105 0.309 RESID 8 (S): CA 55.884 55.884 61.120 -5.236 RESID 8 (S): CB 61.159 61.159 62.431 -1.272 RESID 8 (S): H 8.214 8.214 8.050 0.164 RESID 9 (S): N 118.098 118.098 118.020 0.078 RESID 9 (S): HA 4.375 4.375 4.137 0.238 RESID 9 (S): CA 55.843 55.843 60.842 -4.999 RESID 9 (S): CB 61.159 61.159 62.946 -1.787 RESID 9 (S): H 8.336 8.336 7.932 0.404 RESID 10 (E): N 122.208 122.208 118.970 3.238 RESID 10 (E): HA 4.304 4.304 4.099 0.205 RESID 10 (E): CA 53.661 53.661 58.383 -4.723 RESID 10 (E): CB 26.455 26.455 30.231 -3.776 RESID 10 (E): H 8.208 8.208 7.862 0.346 RESID 11 (I): N 121.583 121.583 114.743 6.840 RESID 11 (I): HA 4.135 4.135 4.403 -0.268 RESID 11 (I): CA 54.463 54.463 60.003 -5.540 RESID 11 (I): CB 35.883 35.883 39.395 -3.512 RESID 11 (I): H 8.088 8.088 7.669 0.419 RESID 12 (T): N 116.247 116.247 108.114 8.133 RESID 12 (T): HA 4.480 4.480 4.025 0.455 RESID 12 (T): CA 58.814 58.814 63.505 -4.691 RESID 12 (T): CB 66.761 66.761 68.284 -1.523 RESID 12 (T): H 8.056 8.056 8.368 -0.312 RESID 13 (T): N 115.183 115.183 115.135 0.048 RESID 13 (T): HA 4.250 4.250 3.990 0.260 RESID 13 (T): CA 59.306 59.306 65.780 -6.474 RESID 13 (T): H 8.160 8.160 8.576 -0.416 RESID 14 (K): N 120.221 120.221 119.964 0.257 RESID 14 (K): HA 4.173 4.173 4.192 -0.019 RESID 14 (K): CA 54.101 54.101 58.912 -4.811 RESID 14 (K): CB 29.927 29.927 32.050 -2.123 RESID 14 (K): H 8.160 8.160 8.105 0.055 RESID 15 (D): N 123.753 123.753 121.123 2.630 RESID 15 (D): HA 4.657 4.657 4.620 0.037 RESID 15 (D): CA 51.189 51.189 56.803 -5.614 RESID 15 (D): CB 37.920 37.920 40.241 -2.321 RESID 15 (D): H 8.378 8.378 8.234 0.144 RESID 16 (L): N 118.769 118.769 120.540 -1.771 RESID 16 (L): HA 4.031 4.031 3.964 0.067 RESID 16 (L): CA 54.535 54.535 57.854 -3.319 RESID 16 (L): CB 30.272 30.272 41.934 -11.662 RESID 16 (L): H 7.953 7.953 8.043 -0.090 RESID 17 (K): N 121.096 121.096 118.427 2.669 RESID 17 (K): HA 3.957 3.957 3.868 0.089 RESID 17 (K): CA 56.012 56.012 59.305 -3.293 RESID 17 (K): CB 29.638 29.638 31.780 -2.142 RESID 17 (K): H 8.057 8.057 7.709 0.348 RESID 18 (E): N 118.571 118.571 118.632 -0.061 RESID 18 (E): HA 4.137 4.137 4.092 0.045 RESID 18 (E): CA 54.293 54.293 59.338 -5.045 RESID 18 (E): CB 26.455 26.455 29.087 -2.632 RESID 18 (E): H 7.804 7.804 8.207 -0.403 RESID 19 (K): N 120.047 120.047 119.726 0.321 RESID 19 (K): HA 4.097 4.097 4.022 0.075 RESID 19 (K): CA 54.934 54.934 59.168 -4.234 RESID 19 (K): CB 29.710 29.710 32.473 -2.763 RESID 19 (K): H 7.940 7.940 8.011 -0.071 RESID 20 (K): N 119.361 119.361 118.510 0.851 RESID 20 (K): HA 4.008 4.008 4.066 -0.058 RESID 20 (K): CA 54.580 54.580 59.243 -4.663 RESID 20 (K): CB 28.928 28.928 32.557 -3.629 RESID 20 (K): H 7.969 7.969 7.754 0.215 RESID 21 (E): N 121.206 121.206 120.300 0.906 RESID 21 (E): HA 4.141 4.141 4.053 0.088 RESID 21 (E): CA 54.580 54.580 59.484 -4.904 RESID 21 (E): CB 26.455 26.455 29.417 -2.962 RESID 21 (E): H 8.180 8.180 8.150 0.030 RESID 22 (V): N 119.260 119.260 119.579 -0.319 RESID 22 (V): HA 3.859 3.859 3.756 0.103 RESID 22 (V): CA 61.423 61.423 64.689 -3.266 RESID 22 (V): CB 29.547 29.547 31.480 -1.933 RESID 22 (V): H 7.881 7.881 7.284 0.597 RESID 23 (V): N 120.382 120.382 120.871 -0.489 RESID 23 (V): HA 3.859 3.859 3.500 0.359 RESID 23 (V): CA 61.423 61.423 65.821 -4.398 RESID 23 (V): CB 29.547 29.547 31.436 -1.889 RESID 23 (V): H 7.881 7.881 8.287 -0.406 RESID 24 (E): N 118.208 118.208 120.836 -2.628 RESID 24 (E): HA 4.210 4.210 3.951 0.259 RESID 24 (E): CA 53.453 53.453 60.010 -6.557 RESID 24 (E): CB 26.455 26.455 29.069 -2.614 RESID 24 (E): H 8.029 8.029 7.954 0.075 RESID 25 (E): N 121.979 121.979 119.024 2.955 RESID 25 (E): HA 4.274 4.274 4.029 0.245 RESID 25 (E): CA 53.407 53.407 58.966 -5.559 RESID 25 (E): CB 26.455 26.455 29.111 -2.656 RESID 25 (E): H 8.029 8.029 8.824 -0.795 RESID 26 (A): N 123.823 123.823 122.771 1.052 RESID 26 (A): HA 4.240 4.240 4.131 0.109 RESID 26 (A): CA 49.875 49.875 54.259 -4.384 RESID 26 (A): CB 16.491 16.491 18.504 -2.013 RESID 26 (A): H 7.998 7.998 8.496 -0.498 RESID 27 (E): N 118.627 118.627 118.462 0.165 RESID 27 (E): HA 4.253 4.253 4.052 0.201 RESID 27 (E): CA 53.351 53.351 56.858 -3.507 RESID 27 (E): CB 26.455 26.455 29.756 -3.301 RESID 27 (E): H 8.018 8.018 8.450 -0.432 N HA C CA CB H RESID 3 (A): 2.168 0.102 ----- -4.261 1.338 -0.212 RESID 4 (A): 1.542 0.177 ----- -0.913 0.367 -0.206 RESID 5 (V): 3.153 0.155 ----- -5.177 -1.913 -0.089 RESID 6 (D): 0.160 0.165 ----- -6.338 -3.965 0.270 RESID 7 (T): -1.724 0.155 ----- -5.867 ----- 0.827 RESID 8 (S): -0.286 0.309 ----- -5.236 -1.272 0.164 RESID 9 (S): 0.078 0.238 ----- -4.999 -1.787 0.404 RESID 10 (E): 3.238 0.205 ----- -4.723 -3.776 0.346 RESID 11 (I): 6.840 -0.268 ----- -5.540 -3.512 0.419 RESID 12 (T): 8.133 0.455 ----- -4.691 -1.523 -0.312 RESID 13 (T): 0.048 0.260 ----- -6.474 ----- -0.416 RESID 14 (K): 0.257 -0.019 ----- -4.811 -2.123 0.055 RESID 15 (D): 2.630 0.037 ----- -5.614 -2.321 0.144 RESID 16 (L): -1.771 0.067 ----- -3.319 -11.662 -0.090 RESID 17 (K): 2.669 0.089 ----- -3.293 -2.142 0.348 RESID 18 (E): -0.061 0.045 ----- -5.045 -2.632 -0.403 RESID 19 (K): 0.321 0.075 ----- -4.234 -2.763 -0.071 RESID 20 (K): 0.851 -0.058 ----- -4.663 -3.629 0.215 RESID 21 (E): 0.906 0.088 ----- -4.904 -2.962 0.030 RESID 22 (V): -0.319 0.103 ----- -3.266 -1.933 0.597 RESID 23 (V): -0.489 0.359 ----- -4.398 -1.889 -0.406 RESID 24 (E): -2.628 0.259 ----- -6.557 -2.614 0.075 RESID 25 (E): 2.955 0.245 ----- -5.559 -2.656 -0.795 RESID 26 (A): 1.052 0.109 ----- -4.384 -2.013 -0.498 RESID 27 (E): 0.165 0.201 ----- -3.507 -3.301 -0.432 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 26 Average Difference: -0.999 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 26 Average Difference: -0.140 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.859 ppm Count: 26 Average Difference: 4.714 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 3.424 ppm Count: 24 Average Difference: 2.602 +/- 2.273 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 26 Average Difference: 0.016 +/- 0.385 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.107 -3.188 RESID 2 (D): HA 4.547 4.547 4.445 0.102 RESID 2 (D): CA 51.443 51.443 56.621 -5.178 RESID 2 (D): CB 37.826 37.826 40.234 -2.408 RESID 2 (D): H 8.403 8.403 8.758 -0.355 RESID 3 (A): N 124.021 124.021 122.822 1.199 RESID 3 (A): HA 4.208 4.208 4.126 0.082 RESID 3 (A): CA 49.830 49.830 54.059 -4.229 RESID 3 (A): CB 19.217 19.217 17.985 1.232 RESID 3 (A): H 8.037 8.037 8.263 -0.226 RESID 4 (A): N 123.330 123.330 121.281 2.049 RESID 4 (A): HA 4.273 4.273 4.111 0.162 RESID 4 (A): CA 53.661 53.661 53.895 -0.234 RESID 4 (A): CB 18.851 18.851 18.132 0.719 RESID 4 (A): H 8.154 8.154 8.516 -0.362 RESID 5 (V): N 121.714 121.714 119.895 1.819 RESID 5 (V): HA 3.860 3.860 3.531 0.329 RESID 5 (V): CA 61.066 61.066 66.398 -5.332 RESID 5 (V): CB 29.555 29.555 31.875 -2.321 RESID 5 (V): H 7.879 7.879 8.016 -0.137 RESID 6 (D): N 119.326 119.326 117.027 2.299 RESID 6 (D): HA 4.570 4.570 4.430 0.140 RESID 6 (D): CA 51.445 51.445 56.829 -5.384 RESID 6 (D): CB 36.700 36.700 40.703 -4.003 RESID 6 (D): H 8.119 8.119 7.793 0.326 RESID 7 (T): N 114.710 114.710 117.136 -2.426 RESID 7 (T): HA 4.194 4.194 4.078 0.116 RESID 7 (T): CA 60.104 60.104 65.909 -5.805 RESID 7 (T): H 8.105 8.105 8.413 -0.308 RESID 8 (S): N 117.416 117.416 116.757 0.659 RESID 8 (S): HA 4.414 4.414 4.201 0.213 RESID 8 (S): CA 55.884 55.884 61.270 -5.386 RESID 8 (S): CB 61.159 61.159 62.442 -1.283 RESID 8 (S): H 8.214 8.214 8.039 0.175 RESID 9 (S): N 118.098 118.098 117.512 0.586 RESID 9 (S): HA 4.375 4.375 4.231 0.144 RESID 9 (S): CA 55.843 55.843 60.918 -5.075 RESID 9 (S): CB 61.159 61.159 62.747 -1.588 RESID 9 (S): H 8.336 8.336 7.722 0.614 RESID 10 (E): N 122.208 122.208 119.941 2.267 RESID 10 (E): HA 4.304 4.304 4.118 0.186 RESID 10 (E): CA 53.661 53.661 57.396 -3.735 RESID 10 (E): CB 26.455 26.455 30.045 -3.590 RESID 10 (E): H 8.208 8.208 7.782 0.426 RESID 11 (I): N 121.583 121.583 117.514 4.069 RESID 11 (I): HA 4.135 4.135 3.700 0.435 RESID 11 (I): CA 54.463 54.463 63.217 -8.754 RESID 11 (I): CB 35.883 35.883 37.243 -1.360 RESID 11 (I): H 8.088 8.088 8.284 -0.196 RESID 12 (T): N 116.247 116.247 113.226 3.021 RESID 12 (T): HA 4.480 4.480 4.044 0.436 RESID 12 (T): CA 58.814 58.814 65.780 -6.966 RESID 12 (T): CB 66.761 66.761 67.944 -1.183 RESID 12 (T): H 8.056 8.056 8.328 -0.272 RESID 13 (T): N 115.183 115.183 114.047 1.136 RESID 13 (T): HA 4.250 4.250 4.094 0.156 RESID 13 (T): CA 59.306 59.306 65.203 -5.897 RESID 13 (T): H 8.160 8.160 8.263 -0.103 RESID 14 (K): N 120.221 120.221 120.815 -0.594 RESID 14 (K): HA 4.173 4.173 4.109 0.064 RESID 14 (K): CA 54.101 54.101 59.099 -4.997 RESID 14 (K): CB 29.927 29.927 32.271 -2.344 RESID 14 (K): H 8.160 8.160 7.296 0.864 RESID 15 (D): N 123.753 123.753 120.898 2.855 RESID 15 (D): HA 4.657 4.657 4.394 0.263 RESID 15 (D): CA 51.189 51.189 57.410 -6.221 RESID 15 (D): CB 37.920 37.920 40.551 -2.631 RESID 15 (D): H 8.378 8.378 7.930 0.448 RESID 16 (L): N 118.769 118.769 120.878 -2.109 RESID 16 (L): HA 4.031 4.031 4.005 0.026 RESID 16 (L): CA 54.535 54.535 57.604 -3.069 RESID 16 (L): CB 30.272 30.272 42.088 -11.816 RESID 16 (L): H 7.953 7.953 7.831 0.122 RESID 17 (K): N 121.096 121.096 119.230 1.866 RESID 17 (K): HA 3.957 3.957 3.881 0.076 RESID 17 (K): CA 56.012 56.012 59.781 -3.769 RESID 17 (K): CB 29.638 29.638 31.970 -2.332 RESID 17 (K): H 8.057 8.057 8.065 -0.008 RESID 18 (E): N 118.571 118.571 118.446 0.125 RESID 18 (E): HA 4.137 4.137 4.048 0.089 RESID 18 (E): CA 54.293 54.293 59.635 -5.342 RESID 18 (E): CB 26.455 26.455 29.219 -2.764 RESID 18 (E): H 7.804 7.804 7.952 -0.148 RESID 19 (K): N 120.047 120.047 118.443 1.604 RESID 19 (K): HA 4.097 4.097 4.091 0.006 RESID 19 (K): CA 54.934 54.934 58.932 -3.998 RESID 19 (K): CB 29.710 29.710 32.374 -2.664 RESID 19 (K): H 7.940 7.940 7.440 0.500 RESID 20 (K): N 119.361 119.361 119.346 0.015 RESID 20 (K): HA 4.008 4.008 4.064 -0.056 RESID 20 (K): CA 54.580 54.580 59.099 -4.519 RESID 20 (K): CB 28.928 28.928 32.489 -3.561 RESID 20 (K): H 7.969 7.969 8.013 -0.044 RESID 21 (E): N 121.206 121.206 119.056 2.150 RESID 21 (E): HA 4.141 4.141 4.074 0.067 RESID 21 (E): CA 54.580 54.580 59.440 -4.860 RESID 21 (E): CB 26.455 26.455 29.668 -3.212 RESID 21 (E): H 8.180 8.180 8.262 -0.082 RESID 22 (V): N 119.260 119.260 116.535 2.725 RESID 22 (V): HA 3.859 3.859 3.945 -0.086 RESID 22 (V): CA 61.423 61.423 65.591 -4.168 RESID 22 (V): CB 29.547 29.547 31.395 -1.848 RESID 22 (V): H 7.881 7.881 7.576 0.305 RESID 23 (V): N 120.382 120.382 120.401 -0.019 RESID 23 (V): HA 3.859 3.859 3.593 0.266 RESID 23 (V): CA 61.423 61.423 66.868 -5.446 RESID 23 (V): CB 29.547 29.547 31.462 -1.915 RESID 23 (V): H 7.881 7.881 7.354 0.527 RESID 24 (E): N 118.208 118.208 120.057 -1.849 RESID 24 (E): HA 4.210 4.210 4.086 0.124 RESID 24 (E): CA 53.453 53.453 59.367 -5.913 RESID 24 (E): CB 26.455 26.455 29.401 -2.946 RESID 24 (E): H 8.029 8.029 7.812 0.217 RESID 25 (E): N 121.979 121.979 119.235 2.744 RESID 25 (E): HA 4.274 4.274 4.284 -0.010 RESID 25 (E): CA 53.407 53.407 58.432 -5.026 RESID 25 (E): CB 26.455 26.455 29.163 -2.708 RESID 25 (E): H 8.029 8.029 7.781 0.248 RESID 26 (A): N 123.823 123.823 123.599 0.224 RESID 26 (A): HA 4.240 4.240 4.121 0.119 RESID 26 (A): CA 49.875 49.875 54.807 -4.932 RESID 26 (A): CB 16.491 16.491 18.365 -1.874 RESID 26 (A): H 7.998 7.998 8.163 -0.165 RESID 27 (E): N 118.627 118.627 117.679 0.948 RESID 27 (E): HA 4.253 4.253 4.179 0.074 RESID 27 (E): CA 53.351 53.351 57.071 -3.720 RESID 27 (E): CB 26.455 26.455 29.329 -2.874 RESID 27 (E): H 8.018 8.018 8.273 -0.255 N HA C CA CB H RESID 3 (A): 1.199 0.082 ----- -4.229 1.232 -0.226 RESID 4 (A): 2.049 0.162 ----- -0.234 0.719 -0.362 RESID 5 (V): 1.819 0.329 ----- -5.332 -2.321 -0.137 RESID 6 (D): 2.299 0.140 ----- -5.384 -4.003 0.326 RESID 7 (T): -2.426 0.116 ----- -5.805 ----- -0.308 RESID 8 (S): 0.659 0.213 ----- -5.386 -1.283 0.175 RESID 9 (S): 0.586 0.144 ----- -5.075 -1.588 0.614 RESID 10 (E): 2.267 0.186 ----- -3.735 -3.590 0.426 RESID 11 (I): 4.069 0.435 ----- -8.754 -1.360 -0.196 RESID 12 (T): 3.021 0.436 ----- -6.966 -1.183 -0.272 RESID 13 (T): 1.136 0.156 ----- -5.897 ----- -0.103 RESID 14 (K): -0.594 0.064 ----- -4.997 -2.344 0.864 RESID 15 (D): 2.855 0.263 ----- -6.221 -2.631 0.448 RESID 16 (L): -2.109 0.026 ----- -3.069 -11.816 0.122 RESID 17 (K): 1.866 0.076 ----- -3.769 -2.332 -0.008 RESID 18 (E): 0.125 0.089 ----- -5.342 -2.764 -0.148 RESID 19 (K): 1.604 0.006 ----- -3.998 -2.664 0.500 RESID 20 (K): 0.015 -0.056 ----- -4.519 -3.561 -0.044 RESID 21 (E): 2.150 0.067 ----- -4.860 -3.212 -0.082 RESID 22 (V): 2.725 -0.086 ----- -4.168 -1.848 0.305 RESID 23 (V): -0.019 0.266 ----- -5.446 -1.915 0.527 RESID 24 (E): -1.849 0.124 ----- -5.913 -2.946 0.217 RESID 25 (E): 2.744 -0.010 ----- -5.026 -2.708 0.248 RESID 26 (A): 0.224 0.119 ----- -4.932 -1.874 -0.165 RESID 27 (E): 0.948 0.074 ----- -3.720 -2.874 -0.255 DATA CS_STAT_INFO N RMS: 2.020 ppm Count: 26 Average Difference: -0.930 +/- 1.829 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 26 Average Difference: -0.135 +/- 0.130 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.136 ppm Count: 26 Average Difference: 4.921 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 3.413 ppm Count: 24 Average Difference: 2.553 +/- 2.314 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 26 Average Difference: -0.081 +/- 0.339 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.841 -2.922 RESID 2 (D): HA 4.547 4.547 4.506 0.041 RESID 2 (D): CA 51.443 51.443 56.394 -4.951 RESID 2 (D): CB 37.826 37.826 40.206 -2.380 RESID 2 (D): H 8.403 8.403 8.593 -0.190 RESID 3 (A): N 124.021 124.021 123.086 0.935 RESID 3 (A): HA 4.208 4.208 4.013 0.195 RESID 3 (A): CA 49.830 49.830 54.280 -4.450 RESID 3 (A): CB 19.217 19.217 17.998 1.219 RESID 3 (A): H 8.037 8.037 8.266 -0.229 RESID 4 (A): N 123.330 123.330 121.842 1.488 RESID 4 (A): HA 4.273 4.273 3.995 0.278 RESID 4 (A): CA 53.661 53.661 54.491 -0.830 RESID 4 (A): CB 18.851 18.851 17.998 0.853 RESID 4 (A): H 8.154 8.154 8.207 -0.053 RESID 5 (V): N 121.714 121.714 119.141 2.573 RESID 5 (V): HA 3.860 3.860 3.660 0.200 RESID 5 (V): CA 61.066 61.066 66.697 -5.631 RESID 5 (V): CB 29.555 29.555 31.247 -1.692 RESID 5 (V): H 7.879 7.879 8.269 -0.390 RESID 6 (D): N 119.326 119.326 118.690 0.636 RESID 6 (D): HA 4.570 4.570 4.447 0.123 RESID 6 (D): CA 51.445 51.445 57.273 -5.828 RESID 6 (D): CB 36.700 36.700 40.691 -3.991 RESID 6 (D): H 8.119 8.119 8.733 -0.614 RESID 7 (T): N 114.710 114.710 115.176 -0.466 RESID 7 (T): HA 4.194 4.194 4.050 0.144 RESID 7 (T): CA 60.104 60.104 66.499 -6.395 RESID 7 (T): H 8.105 8.105 8.055 0.050 RESID 8 (S): N 117.416 117.416 116.297 1.119 RESID 8 (S): HA 4.414 4.414 4.100 0.314 RESID 8 (S): CA 55.884 55.884 61.586 -5.702 RESID 8 (S): CB 61.159 61.159 62.628 -1.469 RESID 8 (S): H 8.214 8.214 7.685 0.529 RESID 9 (S): N 118.098 118.098 118.047 0.051 RESID 9 (S): HA 4.375 4.375 4.236 0.139 RESID 9 (S): CA 55.843 55.843 61.064 -5.221 RESID 9 (S): CB 61.159 61.159 63.123 -1.964 RESID 9 (S): H 8.336 8.336 7.917 0.419 RESID 10 (E): N 122.208 122.208 119.668 2.540 RESID 10 (E): HA 4.304 4.304 4.149 0.155 RESID 10 (E): CA 53.661 53.661 56.782 -3.121 RESID 10 (E): CB 26.455 26.455 29.662 -3.207 RESID 10 (E): H 8.208 8.208 8.156 0.052 RESID 11 (I): N 121.583 121.583 113.665 7.918 RESID 11 (I): HA 4.135 4.135 3.559 0.576 RESID 11 (I): CA 54.463 54.463 63.370 -8.907 RESID 11 (I): CB 35.883 35.883 37.222 -1.339 RESID 11 (I): H 8.088 8.088 8.099 -0.011 RESID 12 (T): N 116.247 116.247 108.055 8.192 RESID 12 (T): HA 4.480 4.480 4.252 0.228 RESID 12 (T): CA 58.814 58.814 63.392 -4.578 RESID 12 (T): CB 66.761 66.761 67.814 -1.052 RESID 12 (T): H 8.056 8.056 8.750 -0.694 RESID 13 (T): N 115.183 115.183 116.475 -1.292 RESID 13 (T): HA 4.250 4.250 4.222 0.028 RESID 13 (T): CA 59.306 59.306 64.943 -5.637 RESID 13 (T): H 8.160 8.160 8.469 -0.309 RESID 14 (K): N 120.221 120.221 121.054 -0.833 RESID 14 (K): HA 4.173 4.173 4.219 -0.046 RESID 14 (K): CA 54.101 54.101 59.039 -4.938 RESID 14 (K): CB 29.927 29.927 32.224 -2.297 RESID 14 (K): H 8.160 8.160 8.186 -0.026 RESID 15 (D): N 123.753 123.753 119.501 4.252 RESID 15 (D): HA 4.657 4.657 4.345 0.312 RESID 15 (D): CA 51.189 51.189 57.596 -6.407 RESID 15 (D): CB 37.920 37.920 40.346 -2.426 RESID 15 (D): H 8.378 8.378 8.561 -0.183 RESID 16 (L): N 118.769 118.769 119.902 -1.133 RESID 16 (L): HA 4.031 4.031 4.011 0.020 RESID 16 (L): CA 54.535 54.535 57.765 -3.230 RESID 16 (L): CB 30.272 30.272 42.088 -11.816 RESID 16 (L): H 7.953 7.953 7.609 0.344 RESID 17 (K): N 121.096 121.096 117.257 3.839 RESID 17 (K): HA 3.957 3.957 4.031 -0.074 RESID 17 (K): CA 56.012 56.012 58.618 -2.607 RESID 17 (K): CB 29.638 29.638 31.793 -2.155 RESID 17 (K): H 8.057 8.057 7.890 0.167 RESID 18 (E): N 118.571 118.571 120.529 -1.958 RESID 18 (E): HA 4.137 4.137 4.063 0.074 RESID 18 (E): CA 54.293 54.293 59.461 -5.168 RESID 18 (E): CB 26.455 26.455 29.160 -2.705 RESID 18 (E): H 7.804 7.804 8.067 -0.263 RESID 19 (K): N 120.047 120.047 118.725 1.322 RESID 19 (K): HA 4.097 4.097 4.008 0.089 RESID 19 (K): CA 54.934 54.934 59.986 -5.052 RESID 19 (K): CB 29.710 29.710 32.347 -2.638 RESID 19 (K): H 7.940 7.940 7.545 0.395 RESID 20 (K): N 119.361 119.361 119.208 0.153 RESID 20 (K): HA 4.008 4.008 4.064 -0.056 RESID 20 (K): CA 54.580 54.580 59.300 -4.720 RESID 20 (K): CB 28.928 28.928 32.040 -3.112 RESID 20 (K): H 7.969 7.969 7.385 0.584 RESID 21 (E): N 121.206 121.206 118.670 2.536 RESID 21 (E): HA 4.141 4.141 4.118 0.023 RESID 21 (E): CA 54.580 54.580 59.117 -4.537 RESID 21 (E): CB 26.455 26.455 29.860 -3.405 RESID 21 (E): H 8.180 8.180 7.968 0.212 RESID 22 (V): N 119.260 119.260 121.104 -1.844 RESID 22 (V): HA 3.859 3.859 3.705 0.154 RESID 22 (V): CA 61.423 61.423 65.707 -4.284 RESID 22 (V): CB 29.547 29.547 31.221 -1.674 RESID 22 (V): H 7.881 7.881 8.665 -0.784 RESID 23 (V): N 120.382 120.382 119.980 0.402 RESID 23 (V): HA 3.859 3.859 3.590 0.269 RESID 23 (V): CA 61.423 61.423 66.280 -4.857 RESID 23 (V): CB 29.547 29.547 30.806 -1.259 RESID 23 (V): H 7.881 7.881 7.574 0.307 RESID 24 (E): N 118.208 118.208 119.925 -1.717 RESID 24 (E): HA 4.210 4.210 4.012 0.198 RESID 24 (E): CA 53.453 53.453 59.377 -5.924 RESID 24 (E): CB 26.455 26.455 28.945 -2.490 RESID 24 (E): H 8.029 8.029 7.834 0.195 RESID 25 (E): N 121.979 121.979 119.140 2.839 RESID 25 (E): HA 4.274 4.274 4.091 0.183 RESID 25 (E): CA 53.407 53.407 58.458 -5.051 RESID 25 (E): CB 26.455 26.455 29.334 -2.878 RESID 25 (E): H 8.029 8.029 8.565 -0.536 RESID 26 (A): N 123.823 123.823 122.530 1.293 RESID 26 (A): HA 4.240 4.240 4.120 0.120 RESID 26 (A): CA 49.875 49.875 54.324 -4.449 RESID 26 (A): CB 16.491 16.491 18.301 -1.810 RESID 26 (A): H 7.998 7.998 7.789 0.209 RESID 27 (E): N 118.627 118.627 117.505 1.122 RESID 27 (E): HA 4.253 4.253 3.979 0.274 RESID 27 (E): CA 53.351 53.351 57.247 -3.896 RESID 27 (E): CB 26.455 26.455 29.610 -3.155 RESID 27 (E): H 8.018 8.018 8.175 -0.157 N HA C CA CB H RESID 3 (A): 0.935 0.195 ----- -4.450 1.219 -0.229 RESID 4 (A): 1.488 0.278 ----- -0.830 0.853 -0.053 RESID 5 (V): 2.573 0.200 ----- -5.631 -1.692 -0.390 RESID 6 (D): 0.636 0.123 ----- -5.828 -3.991 -0.614 RESID 7 (T): -0.466 0.144 ----- -6.395 ----- 0.050 RESID 8 (S): 1.119 0.314 ----- -5.702 -1.469 0.529 RESID 9 (S): 0.051 0.139 ----- -5.221 -1.964 0.419 RESID 10 (E): 2.540 0.155 ----- -3.121 -3.207 0.052 RESID 11 (I): 7.918 0.576 ----- -8.907 -1.339 -0.011 RESID 12 (T): 8.192 0.228 ----- -4.578 -1.052 -0.694 RESID 13 (T): -1.292 0.028 ----- -5.637 ----- -0.309 RESID 14 (K): -0.833 -0.046 ----- -4.938 -2.297 -0.026 RESID 15 (D): 4.252 0.312 ----- -6.407 -2.426 -0.183 RESID 16 (L): -1.133 0.020 ----- -3.230 -11.816 0.344 RESID 17 (K): 3.839 -0.074 ----- -2.607 -2.155 0.167 RESID 18 (E): -1.958 0.074 ----- -5.168 -2.705 -0.263 RESID 19 (K): 1.322 0.089 ----- -5.052 -2.638 0.395 RESID 20 (K): 0.153 -0.056 ----- -4.720 -3.112 0.584 RESID 21 (E): 2.536 0.023 ----- -4.537 -3.405 0.212 RESID 22 (V): -1.844 0.154 ----- -4.284 -1.674 -0.784 RESID 23 (V): 0.402 0.269 ----- -4.857 -1.259 0.307 RESID 24 (E): -1.717 0.198 ----- -5.924 -2.490 0.195 RESID 25 (E): 2.839 0.183 ----- -5.051 -2.878 -0.536 RESID 26 (A): 1.293 0.120 ----- -4.449 -1.810 0.209 RESID 27 (E): 1.122 0.274 ----- -3.896 -3.155 -0.157 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 26 Average Difference: -1.194 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 26 Average Difference: -0.152 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.070 ppm Count: 26 Average Difference: 4.860 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 3.348 ppm Count: 24 Average Difference: 2.452 +/- 2.328 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 26 Average Difference: 0.038 +/- 0.375 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.464 -3.545 RESID 2 (D): HA 4.547 4.547 4.527 0.020 RESID 2 (D): CA 51.443 51.443 56.046 -4.603 RESID 2 (D): CB 37.826 37.826 40.557 -2.731 RESID 2 (D): H 8.403 8.403 8.807 -0.404 RESID 3 (A): N 124.021 124.021 122.938 1.083 RESID 3 (A): HA 4.208 4.208 4.112 0.096 RESID 3 (A): CA 49.830 49.830 54.042 -4.212 RESID 3 (A): CB 19.217 19.217 18.068 1.149 RESID 3 (A): H 8.037 8.037 8.425 -0.388 RESID 4 (A): N 123.330 123.330 121.677 1.653 RESID 4 (A): HA 4.273 4.273 4.090 0.183 RESID 4 (A): CA 53.661 53.661 54.427 -0.766 RESID 4 (A): CB 18.851 18.851 18.071 0.780 RESID 4 (A): H 8.154 8.154 7.673 0.481 RESID 5 (V): N 121.714 121.714 119.276 2.438 RESID 5 (V): HA 3.860 3.860 3.570 0.290 RESID 5 (V): CA 61.066 61.066 65.740 -4.674 RESID 5 (V): CB 29.555 29.555 31.847 -2.292 RESID 5 (V): H 7.879 7.879 7.760 0.119 RESID 6 (D): N 119.326 119.326 117.502 1.824 RESID 6 (D): HA 4.570 4.570 4.351 0.219 RESID 6 (D): CA 51.445 51.445 56.983 -5.538 RESID 6 (D): CB 36.700 36.700 39.558 -2.858 RESID 6 (D): H 8.119 8.119 8.771 -0.652 RESID 7 (T): N 114.710 114.710 117.190 -2.480 RESID 7 (T): HA 4.194 4.194 4.044 0.150 RESID 7 (T): CA 60.104 60.104 66.267 -6.163 RESID 7 (T): H 8.105 8.105 7.972 0.133 RESID 8 (S): N 117.416 117.416 116.813 0.603 RESID 8 (S): HA 4.414 4.414 4.106 0.308 RESID 8 (S): CA 55.884 55.884 61.279 -5.396 RESID 8 (S): CB 61.159 61.159 62.875 -1.716 RESID 8 (S): H 8.214 8.214 7.909 0.305 RESID 9 (S): N 118.098 118.098 116.886 1.212 RESID 9 (S): HA 4.375 4.375 4.244 0.131 RESID 9 (S): CA 55.843 55.843 61.048 -5.205 RESID 9 (S): CB 61.159 61.159 63.111 -1.952 RESID 9 (S): H 8.336 8.336 7.767 0.569 RESID 10 (E): N 122.208 122.208 121.782 0.426 RESID 10 (E): HA 4.304 4.304 4.142 0.162 RESID 10 (E): CA 53.661 53.661 58.822 -5.161 RESID 10 (E): CB 26.455 26.455 29.934 -3.479 RESID 10 (E): H 8.208 8.208 8.216 -0.008 RESID 11 (I): N 121.583 121.583 118.425 3.158 RESID 11 (I): HA 4.135 4.135 4.129 0.006 RESID 11 (I): CA 54.463 54.463 60.822 -6.359 RESID 11 (I): CB 35.883 35.883 37.342 -1.459 RESID 11 (I): H 8.088 8.088 8.029 0.059 RESID 12 (T): N 116.247 116.247 117.581 -1.334 RESID 12 (T): HA 4.480 4.480 4.295 0.185 RESID 12 (T): CA 58.814 58.814 64.687 -5.873 RESID 12 (T): CB 66.761 66.761 69.209 -2.448 RESID 12 (T): H 8.056 8.056 7.547 0.509 RESID 13 (T): N 115.183 115.183 117.996 -2.813 RESID 13 (T): HA 4.250 4.250 3.967 0.283 RESID 13 (T): CA 59.306 59.306 67.115 -7.809 RESID 13 (T): H 8.160 8.160 7.543 0.617 RESID 14 (K): N 120.221 120.221 119.147 1.074 RESID 14 (K): HA 4.173 4.173 4.203 -0.030 RESID 14 (K): CA 54.101 54.101 59.047 -4.946 RESID 14 (K): CB 29.927 29.927 32.128 -2.201 RESID 14 (K): H 8.160 8.160 8.402 -0.242 RESID 15 (D): N 123.753 123.753 121.864 1.889 RESID 15 (D): HA 4.657 4.657 4.453 0.204 RESID 15 (D): CA 51.189 51.189 56.626 -5.437 RESID 15 (D): CB 37.920 37.920 40.085 -2.165 RESID 15 (D): H 8.378 8.378 7.921 0.457 RESID 16 (L): N 118.769 118.769 120.038 -1.269 RESID 16 (L): HA 4.031 4.031 3.922 0.109 RESID 16 (L): CA 54.535 54.535 57.748 -3.213 RESID 16 (L): CB 30.272 30.272 41.985 -11.713 RESID 16 (L): H 7.953 7.953 8.305 -0.352 RESID 17 (K): N 121.096 121.096 119.068 2.028 RESID 17 (K): HA 3.957 3.957 3.997 -0.040 RESID 17 (K): CA 56.012 56.012 59.623 -3.611 RESID 17 (K): CB 29.638 29.638 32.134 -2.496 RESID 17 (K): H 8.057 8.057 7.690 0.367 RESID 18 (E): N 118.571 118.571 119.566 -0.995 RESID 18 (E): HA 4.137 4.137 4.079 0.058 RESID 18 (E): CA 54.293 54.293 59.030 -4.737 RESID 18 (E): CB 26.455 26.455 29.261 -2.806 RESID 18 (E): H 7.804 7.804 7.624 0.180 RESID 19 (K): N 120.047 120.047 119.524 0.523 RESID 19 (K): HA 4.097 4.097 4.042 0.055 RESID 19 (K): CA 54.934 54.934 58.901 -3.967 RESID 19 (K): CB 29.710 29.710 32.445 -2.735 RESID 19 (K): H 7.940 7.940 8.385 -0.445 RESID 20 (K): N 119.361 119.361 117.800 1.561 RESID 20 (K): HA 4.008 4.008 4.155 -0.147 RESID 20 (K): CA 54.580 54.580 58.800 -4.220 RESID 20 (K): CB 28.928 28.928 32.602 -3.674 RESID 20 (K): H 7.969 7.969 7.696 0.273 RESID 21 (E): N 121.206 121.206 120.575 0.631 RESID 21 (E): HA 4.141 4.141 4.069 0.072 RESID 21 (E): CA 54.580 54.580 59.508 -4.928 RESID 21 (E): CB 26.455 26.455 29.383 -2.928 RESID 21 (E): H 8.180 8.180 7.906 0.274 RESID 22 (V): N 119.260 119.260 116.929 2.331 RESID 22 (V): HA 3.859 3.859 3.730 0.129 RESID 22 (V): CA 61.423 61.423 65.625 -4.202 RESID 22 (V): CB 29.547 29.547 31.401 -1.854 RESID 22 (V): H 7.881 7.881 7.496 0.385 RESID 23 (V): N 120.382 120.382 115.267 5.115 RESID 23 (V): HA 3.859 3.859 3.735 0.124 RESID 23 (V): CA 61.423 61.423 65.726 -4.303 RESID 23 (V): CB 29.547 29.547 31.430 -1.883 RESID 23 (V): H 7.881 7.881 7.664 0.217 RESID 24 (E): N 118.208 118.208 120.087 -1.879 RESID 24 (E): HA 4.210 4.210 4.007 0.203 RESID 24 (E): CA 53.453 53.453 59.574 -6.121 RESID 24 (E): CB 26.455 26.455 28.911 -2.456 RESID 24 (E): H 8.029 8.029 8.383 -0.354 RESID 25 (E): N 121.979 121.979 119.471 2.508 RESID 25 (E): HA 4.274 4.274 4.097 0.177 RESID 25 (E): CA 53.407 53.407 58.577 -5.170 RESID 25 (E): CB 26.455 26.455 29.135 -2.680 RESID 25 (E): H 8.029 8.029 7.692 0.337 RESID 26 (A): N 123.823 123.823 122.604 1.219 RESID 26 (A): HA 4.240 4.240 4.063 0.177 RESID 26 (A): CA 49.875 49.875 54.748 -4.873 RESID 26 (A): CB 16.491 16.491 18.308 -1.817 RESID 26 (A): H 7.998 7.998 8.031 -0.033 RESID 27 (E): N 118.627 118.627 118.123 0.504 RESID 27 (E): HA 4.253 4.253 4.083 0.170 RESID 27 (E): CA 53.351 53.351 57.390 -4.039 RESID 27 (E): CB 26.455 26.455 30.084 -3.629 RESID 27 (E): H 8.018 8.018 8.145 -0.127 N HA C CA CB H RESID 3 (A): 1.083 0.096 ----- -4.212 1.149 -0.388 RESID 4 (A): 1.653 0.183 ----- -0.766 0.780 0.481 RESID 5 (V): 2.438 0.290 ----- -4.674 -2.292 0.119 RESID 6 (D): 1.824 0.219 ----- -5.538 -2.858 -0.652 RESID 7 (T): -2.480 0.150 ----- -6.163 ----- 0.133 RESID 8 (S): 0.603 0.308 ----- -5.396 -1.716 0.305 RESID 9 (S): 1.212 0.131 ----- -5.205 -1.952 0.569 RESID 10 (E): 0.426 0.162 ----- -5.161 -3.479 -0.008 RESID 11 (I): 3.158 0.006 ----- -6.359 -1.459 0.059 RESID 12 (T): -1.334 0.185 ----- -5.873 -2.448 0.509 RESID 13 (T): -2.813 0.283 ----- -7.809 ----- 0.617 RESID 14 (K): 1.074 -0.030 ----- -4.946 -2.201 -0.242 RESID 15 (D): 1.889 0.204 ----- -5.437 -2.165 0.457 RESID 16 (L): -1.269 0.109 ----- -3.213 -11.713 -0.352 RESID 17 (K): 2.028 -0.040 ----- -3.611 -2.496 0.367 RESID 18 (E): -0.995 0.058 ----- -4.737 -2.806 0.180 RESID 19 (K): 0.523 0.055 ----- -3.967 -2.735 -0.445 RESID 20 (K): 1.561 -0.147 ----- -4.220 -3.674 0.273 RESID 21 (E): 0.631 0.072 ----- -4.928 -2.928 0.274 RESID 22 (V): 2.331 0.129 ----- -4.202 -1.854 0.385 RESID 23 (V): 5.115 0.124 ----- -4.303 -1.883 0.217 RESID 24 (E): -1.879 0.203 ----- -6.121 -2.456 -0.354 RESID 25 (E): 2.508 0.177 ----- -5.170 -2.680 0.337 RESID 26 (A): 1.219 0.177 ----- -4.873 -1.817 -0.033 RESID 27 (E): 0.504 0.170 ----- -4.039 -3.629 -0.127 DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 26 Average Difference: -0.672 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 26 Average Difference: -0.127 +/- 0.107 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.988 ppm Count: 26 Average Difference: 4.828 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 3.396 ppm Count: 24 Average Difference: 2.585 +/- 2.250 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 26 Average Difference: -0.087 +/- 0.359 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.870 -2.951 RESID 2 (D): HA 4.547 4.547 4.510 0.037 RESID 2 (D): CA 51.443 51.443 56.546 -5.103 RESID 2 (D): CB 37.826 37.826 40.499 -2.673 RESID 2 (D): H 8.403 8.403 8.666 -0.263 RESID 3 (A): N 124.021 124.021 122.248 1.773 RESID 3 (A): HA 4.208 4.208 4.082 0.126 RESID 3 (A): CA 49.830 49.830 54.126 -4.296 RESID 3 (A): CB 19.217 19.217 18.179 1.038 RESID 3 (A): H 8.037 8.037 8.253 -0.216 RESID 4 (A): N 123.330 123.330 122.405 0.925 RESID 4 (A): HA 4.273 4.273 4.114 0.159 RESID 4 (A): CA 53.661 53.661 54.327 -0.666 RESID 4 (A): CB 18.851 18.851 18.254 0.597 RESID 4 (A): H 8.154 8.154 8.480 -0.326 RESID 5 (V): N 121.714 121.714 120.209 1.505 RESID 5 (V): HA 3.860 3.860 3.626 0.234 RESID 5 (V): CA 61.066 61.066 65.602 -4.536 RESID 5 (V): CB 29.555 29.555 31.373 -1.818 RESID 5 (V): H 7.879 7.879 7.938 -0.059 RESID 6 (D): N 119.326 119.326 117.636 1.690 RESID 6 (D): HA 4.570 4.570 4.437 0.133 RESID 6 (D): CA 51.445 51.445 57.185 -5.740 RESID 6 (D): CB 36.700 36.700 40.714 -4.014 RESID 6 (D): H 8.119 8.119 8.176 -0.057 RESID 7 (T): N 114.710 114.710 116.913 -2.203 RESID 7 (T): HA 4.194 4.194 3.958 0.236 RESID 7 (T): CA 60.104 60.104 66.444 -6.340 RESID 7 (T): H 8.105 8.105 8.341 -0.236 RESID 8 (S): N 117.416 117.416 116.951 0.465 RESID 8 (S): HA 4.414 4.414 3.997 0.417 RESID 8 (S): CA 55.884 55.884 61.012 -5.128 RESID 8 (S): CB 61.159 61.159 62.656 -1.497 RESID 8 (S): H 8.214 8.214 8.003 0.211 RESID 9 (S): N 118.098 118.098 118.350 -0.252 RESID 9 (S): HA 4.375 4.375 4.126 0.249 RESID 9 (S): CA 55.843 55.843 61.363 -5.520 RESID 9 (S): CB 61.159 61.159 63.289 -2.130 RESID 9 (S): H 8.336 8.336 7.783 0.553 RESID 10 (E): N 122.208 122.208 119.694 2.514 RESID 10 (E): HA 4.304 4.304 4.202 0.102 RESID 10 (E): CA 53.661 53.661 57.088 -3.427 RESID 10 (E): CB 26.455 26.455 29.861 -3.406 RESID 10 (E): H 8.208 8.208 7.751 0.457 RESID 11 (I): N 121.583 121.583 117.846 3.737 RESID 11 (I): HA 4.135 4.135 3.888 0.247 RESID 11 (I): CA 54.463 54.463 62.085 -7.622 RESID 11 (I): CB 35.883 35.883 35.870 0.013 RESID 11 (I): H 8.088 8.088 8.008 0.080 RESID 12 (T): N 116.247 116.247 113.635 2.612 RESID 12 (T): HA 4.480 4.480 4.813 -0.333 RESID 12 (T): CA 58.814 58.814 60.512 -1.698 RESID 12 (T): CB 66.761 66.761 69.317 -2.556 RESID 12 (T): H 8.056 8.056 8.140 -0.084 RESID 13 (T): N 115.183 115.183 117.577 -2.394 RESID 13 (T): HA 4.250 4.250 4.111 0.139 RESID 13 (T): CA 59.306 59.306 65.917 -6.611 RESID 13 (T): H 8.160 8.160 8.279 -0.119 RESID 14 (K): N 120.221 120.221 121.469 -1.248 RESID 14 (K): HA 4.173 4.173 4.084 0.089 RESID 14 (K): CA 54.101 54.101 59.225 -5.125 RESID 14 (K): CB 29.927 29.927 31.945 -2.018 RESID 14 (K): H 8.160 8.160 8.248 -0.088 RESID 15 (D): N 123.753 123.753 120.382 3.371 RESID 15 (D): HA 4.657 4.657 4.378 0.279 RESID 15 (D): CA 51.189 51.189 57.304 -6.115 RESID 15 (D): CB 37.920 37.920 40.334 -2.414 RESID 15 (D): H 8.378 8.378 8.378 0.000 RESID 16 (L): N 118.769 118.769 121.087 -2.318 RESID 16 (L): HA 4.031 4.031 4.025 0.006 RESID 16 (L): CA 54.535 54.535 57.490 -2.955 RESID 16 (L): CB 30.272 30.272 41.865 -11.594 RESID 16 (L): H 7.953 7.953 7.748 0.205 RESID 17 (K): N 121.096 121.096 119.565 1.531 RESID 17 (K): HA 3.957 3.957 3.878 0.079 RESID 17 (K): CA 56.012 56.012 59.467 -3.455 RESID 17 (K): CB 29.638 29.638 32.073 -2.435 RESID 17 (K): H 8.057 8.057 7.842 0.215 RESID 18 (E): N 118.571 118.571 116.696 1.875 RESID 18 (E): HA 4.137 4.137 4.128 0.009 RESID 18 (E): CA 54.293 54.293 59.123 -4.830 RESID 18 (E): CB 26.455 26.455 29.175 -2.720 RESID 18 (E): H 7.804 7.804 8.008 -0.204 RESID 19 (K): N 120.047 120.047 119.989 0.058 RESID 19 (K): HA 4.097 4.097 4.117 -0.020 RESID 19 (K): CA 54.934 54.934 58.812 -3.878 RESID 19 (K): CB 29.710 29.710 32.432 -2.722 RESID 19 (K): H 7.940 7.940 7.766 0.174 RESID 20 (K): N 119.361 119.361 119.181 0.180 RESID 20 (K): HA 4.008 4.008 4.056 -0.048 RESID 20 (K): CA 54.580 54.580 58.929 -4.349 RESID 20 (K): CB 28.928 28.928 32.238 -3.310 RESID 20 (K): H 7.969 7.969 8.348 -0.379 RESID 21 (E): N 121.206 121.206 118.820 2.386 RESID 21 (E): HA 4.141 4.141 4.024 0.117 RESID 21 (E): CA 54.580 54.580 59.521 -4.941 RESID 21 (E): CB 26.455 26.455 29.505 -3.050 RESID 21 (E): H 8.180 8.180 7.563 0.617 RESID 22 (V): N 119.260 119.260 116.917 2.343 RESID 22 (V): HA 3.859 3.859 4.134 -0.275 RESID 22 (V): CA 61.423 61.423 65.132 -3.709 RESID 22 (V): CB 29.547 29.547 31.561 -2.014 RESID 22 (V): H 7.881 7.881 7.435 0.446 RESID 23 (V): N 120.382 120.382 119.795 0.587 RESID 23 (V): HA 3.859 3.859 3.655 0.204 RESID 23 (V): CA 61.423 61.423 65.570 -4.147 RESID 23 (V): CB 29.547 29.547 30.345 -0.797 RESID 23 (V): H 7.881 7.881 7.522 0.359 RESID 24 (E): N 118.208 118.208 121.756 -3.548 RESID 24 (E): HA 4.210 4.210 3.906 0.304 RESID 24 (E): CA 53.453 53.453 59.924 -6.471 RESID 24 (E): CB 26.455 26.455 29.279 -2.824 RESID 24 (E): H 8.029 8.029 8.140 -0.111 RESID 25 (E): N 121.979 121.979 119.570 2.409 RESID 25 (E): HA 4.274 4.274 4.051 0.223 RESID 25 (E): CA 53.407 53.407 58.793 -5.386 RESID 25 (E): CB 26.455 26.455 29.122 -2.667 RESID 25 (E): H 8.029 8.029 7.872 0.157 RESID 26 (A): N 123.823 123.823 123.241 0.582 RESID 26 (A): HA 4.240 4.240 4.170 0.070 RESID 26 (A): CA 49.875 49.875 54.537 -4.662 RESID 26 (A): CB 16.491 16.491 18.291 -1.800 RESID 26 (A): H 7.998 7.998 8.419 -0.421 RESID 27 (E): N 118.627 118.627 118.104 0.523 RESID 27 (E): HA 4.253 4.253 4.098 0.155 RESID 27 (E): CA 53.351 53.351 56.762 -3.411 RESID 27 (E): CB 26.455 26.455 29.942 -3.487 RESID 27 (E): H 8.018 8.018 8.225 -0.207 N HA C CA CB H RESID 3 (A): 1.773 0.126 ----- -4.296 1.038 -0.216 RESID 4 (A): 0.925 0.159 ----- -0.666 0.597 -0.326 RESID 5 (V): 1.505 0.234 ----- -4.536 -1.818 -0.059 RESID 6 (D): 1.690 0.133 ----- -5.740 -4.014 -0.057 RESID 7 (T): -2.203 0.236 ----- -6.340 ----- -0.236 RESID 8 (S): 0.465 0.417 ----- -5.128 -1.497 0.211 RESID 9 (S): -0.252 0.249 ----- -5.520 -2.130 0.553 RESID 10 (E): 2.514 0.102 ----- -3.427 -3.406 0.457 RESID 11 (I): 3.737 0.247 ----- -7.622 0.013 0.080 RESID 12 (T): 2.612 -0.333 ----- -1.698 -2.556 -0.084 RESID 13 (T): -2.394 0.139 ----- -6.611 ----- -0.119 RESID 14 (K): -1.248 0.089 ----- -5.125 -2.018 -0.088 RESID 15 (D): 3.371 0.279 ----- -6.115 -2.414 0.000 RESID 16 (L): -2.318 0.006 ----- -2.955 -11.594 0.205 RESID 17 (K): 1.531 0.079 ----- -3.455 -2.435 0.215 RESID 18 (E): 1.875 0.009 ----- -4.830 -2.720 -0.204 RESID 19 (K): 0.058 -0.020 ----- -3.878 -2.722 0.174 RESID 20 (K): 0.180 -0.048 ----- -4.349 -3.310 -0.379 RESID 21 (E): 2.386 0.117 ----- -4.941 -3.050 0.617 RESID 22 (V): 2.343 -0.275 ----- -3.709 -2.014 0.446 RESID 23 (V): 0.587 0.204 ----- -4.147 -0.797 0.359 RESID 24 (E): -3.548 0.304 ----- -6.471 -2.824 -0.111 RESID 25 (E): 2.409 0.223 ----- -5.386 -2.667 0.157 RESID 26 (A): 0.582 0.070 ----- -4.662 -1.800 -0.421 RESID 27 (E): 0.523 0.155 ----- -3.411 -3.487 -0.207 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 26 Average Difference: -0.621 +/- 2.005 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 26 Average Difference: -0.113 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.856 ppm Count: 26 Average Difference: 4.620 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 3.375 ppm Count: 24 Average Difference: 2.513 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.287 ppm Count: 26 Average Difference: -0.027 +/- 0.292 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.614 -3.695 RESID 2 (D): HA 4.547 4.547 4.417 0.130 RESID 2 (D): CA 51.443 51.443 56.580 -5.137 RESID 2 (D): CB 37.826 37.826 40.283 -2.457 RESID 2 (D): H 8.403 8.403 8.575 -0.172 RESID 3 (A): N 124.021 124.021 121.913 2.108 RESID 3 (A): HA 4.208 4.208 4.147 0.061 RESID 3 (A): CA 49.830 49.830 53.697 -3.867 RESID 3 (A): CB 19.217 19.217 17.839 1.378 RESID 3 (A): H 8.037 8.037 8.254 -0.217 RESID 4 (A): N 123.330 123.330 121.805 1.525 RESID 4 (A): HA 4.273 4.273 4.033 0.240 RESID 4 (A): CA 53.661 53.661 54.638 -0.977 RESID 4 (A): CB 18.851 18.851 18.226 0.625 RESID 4 (A): H 8.154 8.154 8.544 -0.390 RESID 5 (V): N 121.714 121.714 115.973 5.741 RESID 5 (V): HA 3.860 3.860 3.686 0.174 RESID 5 (V): CA 61.066 61.066 64.747 -3.681 RESID 5 (V): CB 29.555 29.555 30.784 -1.229 RESID 5 (V): H 7.879 7.879 7.470 0.409 RESID 6 (D): N 119.326 119.326 119.106 0.220 RESID 6 (D): HA 4.570 4.570 4.342 0.228 RESID 6 (D): CA 51.445 51.445 57.345 -5.900 RESID 6 (D): CB 36.700 36.700 40.665 -3.965 RESID 6 (D): H 8.119 8.119 8.462 -0.343 RESID 7 (T): N 114.710 114.710 115.354 -0.644 RESID 7 (T): HA 4.194 4.194 3.979 0.215 RESID 7 (T): CA 60.104 60.104 66.500 -6.396 RESID 7 (T): H 8.105 8.105 7.429 0.676 RESID 8 (S): N 117.416 117.416 116.553 0.863 RESID 8 (S): HA 4.414 4.414 4.173 0.241 RESID 8 (S): CA 55.884 55.884 61.310 -5.426 RESID 8 (S): CB 61.159 61.159 62.812 -1.653 RESID 8 (S): H 8.214 8.214 8.287 -0.073 RESID 9 (S): N 118.098 118.098 118.235 -0.137 RESID 9 (S): HA 4.375 4.375 4.178 0.197 RESID 9 (S): CA 55.843 55.843 61.451 -5.608 RESID 9 (S): CB 61.159 61.159 62.975 -1.816 RESID 9 (S): H 8.336 8.336 7.837 0.499 RESID 10 (E): N 122.208 122.208 120.914 1.294 RESID 10 (E): HA 4.304 4.304 4.113 0.191 RESID 10 (E): CA 53.661 53.661 58.269 -4.608 RESID 10 (E): CB 26.455 26.455 30.111 -3.656 RESID 10 (E): H 8.208 8.208 7.803 0.405 RESID 11 (I): N 121.583 121.583 119.619 1.964 RESID 11 (I): HA 4.135 4.135 4.436 -0.301 RESID 11 (I): CA 54.463 54.463 60.360 -5.897 RESID 11 (I): CB 35.883 35.883 38.985 -3.102 RESID 11 (I): H 8.088 8.088 7.668 0.420 RESID 12 (T): N 116.247 116.247 120.182 -3.935 RESID 12 (T): HA 4.480 4.480 4.241 0.239 RESID 12 (T): CA 58.814 58.814 64.892 -6.078 RESID 12 (T): CB 66.761 66.761 68.686 -1.925 RESID 12 (T): H 8.056 8.056 8.805 -0.749 RESID 13 (T): N 115.183 115.183 115.228 -0.045 RESID 13 (T): HA 4.250 4.250 3.976 0.274 RESID 13 (T): CA 59.306 59.306 65.290 -5.984 RESID 13 (T): H 8.160 8.160 8.096 0.064 RESID 14 (K): N 120.221 120.221 120.716 -0.495 RESID 14 (K): HA 4.173 4.173 4.121 0.052 RESID 14 (K): CA 54.101 54.101 58.920 -4.819 RESID 14 (K): CB 29.927 29.927 32.541 -2.614 RESID 14 (K): H 8.160 8.160 7.471 0.689 RESID 15 (D): N 123.753 123.753 121.701 2.052 RESID 15 (D): HA 4.657 4.657 4.373 0.284 RESID 15 (D): CA 51.189 51.189 57.204 -6.015 RESID 15 (D): CB 37.920 37.920 40.476 -2.556 RESID 15 (D): H 8.378 8.378 7.601 0.777 RESID 16 (L): N 118.769 118.769 119.309 -0.540 RESID 16 (L): HA 4.031 4.031 4.000 0.031 RESID 16 (L): CA 54.535 54.535 57.853 -3.318 RESID 16 (L): CB 30.272 30.272 42.106 -11.834 RESID 16 (L): H 7.953 7.953 7.948 0.005 RESID 17 (K): N 121.096 121.096 118.607 2.489 RESID 17 (K): HA 3.957 3.957 3.973 -0.016 RESID 17 (K): CA 56.012 56.012 59.412 -3.400 RESID 17 (K): CB 29.638 29.638 31.891 -2.253 RESID 17 (K): H 8.057 8.057 8.213 -0.156 RESID 18 (E): N 118.571 118.571 121.177 -2.606 RESID 18 (E): HA 4.137 4.137 4.078 0.059 RESID 18 (E): CA 54.293 54.293 59.475 -5.182 RESID 18 (E): CB 26.455 26.455 29.456 -3.001 RESID 18 (E): H 7.804 7.804 8.001 -0.197 RESID 19 (K): N 120.047 120.047 118.657 1.390 RESID 19 (K): HA 4.097 4.097 4.097 -0.000 RESID 19 (K): CA 54.934 54.934 59.076 -4.142 RESID 19 (K): CB 29.710 29.710 32.471 -2.760 RESID 19 (K): H 7.940 7.940 7.622 0.318 RESID 20 (K): N 119.361 119.361 119.424 -0.063 RESID 20 (K): HA 4.008 4.008 4.061 -0.053 RESID 20 (K): CA 54.580 54.580 58.946 -4.366 RESID 20 (K): CB 28.928 28.928 31.984 -3.056 RESID 20 (K): H 7.969 7.969 8.157 -0.188 RESID 21 (E): N 121.206 121.206 119.782 1.424 RESID 21 (E): HA 4.141 4.141 4.026 0.115 RESID 21 (E): CA 54.580 54.580 59.484 -4.904 RESID 21 (E): CB 26.455 26.455 29.525 -3.070 RESID 21 (E): H 8.180 8.180 8.006 0.174 RESID 22 (V): N 119.260 119.260 117.293 1.967 RESID 22 (V): HA 3.859 3.859 3.750 0.109 RESID 22 (V): CA 61.423 61.423 66.026 -4.603 RESID 22 (V): CB 29.547 29.547 30.629 -1.082 RESID 22 (V): H 7.881 7.881 7.595 0.286 RESID 23 (V): N 120.382 120.382 121.222 -0.840 RESID 23 (V): HA 3.859 3.859 3.736 0.123 RESID 23 (V): CA 61.423 61.423 65.096 -3.673 RESID 23 (V): CB 29.547 29.547 30.730 -1.183 RESID 23 (V): H 7.881 7.881 7.811 0.070 RESID 24 (E): N 118.208 118.208 121.622 -3.414 RESID 24 (E): HA 4.210 4.210 3.945 0.265 RESID 24 (E): CA 53.453 53.453 59.794 -6.340 RESID 24 (E): CB 26.455 26.455 29.266 -2.811 RESID 24 (E): H 8.029 8.029 8.742 -0.713 RESID 25 (E): N 121.979 121.979 119.434 2.545 RESID 25 (E): HA 4.274 4.274 4.028 0.246 RESID 25 (E): CA 53.407 53.407 58.673 -5.266 RESID 25 (E): CB 26.455 26.455 29.489 -3.034 RESID 25 (E): H 8.029 8.029 7.800 0.229 RESID 26 (A): N 123.823 123.823 121.634 2.189 RESID 26 (A): HA 4.240 4.240 4.144 0.096 RESID 26 (A): CA 49.875 49.875 54.357 -4.482 RESID 26 (A): CB 16.491 16.491 18.840 -2.349 RESID 26 (A): H 7.998 7.998 8.250 -0.252 RESID 27 (E): N 118.627 118.627 118.154 0.473 RESID 27 (E): HA 4.253 4.253 4.140 0.113 RESID 27 (E): CA 53.351 53.351 58.334 -4.982 RESID 27 (E): CB 26.455 26.455 29.936 -3.481 RESID 27 (E): H 8.018 8.018 8.522 -0.504 N HA C CA CB H RESID 3 (A): 2.108 0.061 ----- -3.867 1.378 -0.217 RESID 4 (A): 1.525 0.240 ----- -0.977 0.625 -0.390 RESID 5 (V): 5.741 0.174 ----- -3.681 -1.229 0.409 RESID 6 (D): 0.220 0.228 ----- -5.900 -3.965 -0.343 RESID 7 (T): -0.644 0.215 ----- -6.396 ----- 0.676 RESID 8 (S): 0.863 0.241 ----- -5.426 -1.653 -0.073 RESID 9 (S): -0.137 0.197 ----- -5.608 -1.816 0.499 RESID 10 (E): 1.294 0.191 ----- -4.608 -3.656 0.405 RESID 11 (I): 1.964 -0.301 ----- -5.897 -3.102 0.420 RESID 12 (T): -3.935 0.239 ----- -6.078 -1.925 -0.749 RESID 13 (T): -0.045 0.274 ----- -5.984 ----- 0.064 RESID 14 (K): -0.495 0.052 ----- -4.819 -2.614 0.689 RESID 15 (D): 2.052 0.284 ----- -6.015 -2.556 0.777 RESID 16 (L): -0.540 0.031 ----- -3.318 -11.834 0.005 RESID 17 (K): 2.489 -0.016 ----- -3.400 -2.253 -0.156 RESID 18 (E): -2.606 0.059 ----- -5.182 -3.001 -0.197 RESID 19 (K): 1.390 -0.000 ----- -4.142 -2.760 0.318 RESID 20 (K): -0.063 -0.053 ----- -4.366 -3.056 -0.188 RESID 21 (E): 1.424 0.115 ----- -4.904 -3.070 0.174 RESID 22 (V): 1.967 0.109 ----- -4.603 -1.082 0.286 RESID 23 (V): -0.840 0.123 ----- -3.673 -1.183 0.070 RESID 24 (E): -3.414 0.265 ----- -6.340 -2.811 -0.713 RESID 25 (E): 2.545 0.246 ----- -5.266 -3.034 0.229 RESID 26 (A): 2.189 0.096 ----- -4.482 -2.349 -0.252 RESID 27 (E): 0.473 0.113 ----- -4.982 -3.481 -0.504 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 26 Average Difference: -0.455 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 26 Average Difference: -0.127 +/- 0.130 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.953 ppm Count: 26 Average Difference: 4.810 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 3.473 ppm Count: 24 Average Difference: 2.620 +/- 2.328 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 26 Average Difference: -0.041 +/- 0.418 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.763 -2.844 RESID 2 (D): HA 4.547 4.547 4.473 0.074 RESID 2 (D): CA 51.443 51.443 56.195 -4.752 RESID 2 (D): CB 37.826 37.826 40.542 -2.716 RESID 2 (D): H 8.403 8.403 8.765 -0.362 RESID 3 (A): N 124.021 124.021 123.226 0.795 RESID 3 (A): HA 4.208 4.208 4.083 0.125 RESID 3 (A): CA 49.830 49.830 54.045 -4.215 RESID 3 (A): CB 19.217 19.217 18.130 1.087 RESID 3 (A): H 8.037 8.037 8.333 -0.296 RESID 4 (A): N 123.330 123.330 122.314 1.016 RESID 4 (A): HA 4.273 4.273 4.003 0.270 RESID 4 (A): CA 53.661 53.661 54.681 -1.020 RESID 4 (A): CB 18.851 18.851 17.950 0.901 RESID 4 (A): H 8.154 8.154 8.072 0.082 RESID 5 (V): N 121.714 121.714 118.805 2.909 RESID 5 (V): HA 3.860 3.860 3.567 0.293 RESID 5 (V): CA 61.066 61.066 65.526 -4.460 RESID 5 (V): CB 29.555 29.555 31.800 -2.245 RESID 5 (V): H 7.879 7.879 7.805 0.074 RESID 6 (D): N 119.326 119.326 118.541 0.785 RESID 6 (D): HA 4.570 4.570 4.363 0.207 RESID 6 (D): CA 51.445 51.445 57.890 -6.445 RESID 6 (D): CB 36.700 36.700 40.782 -4.082 RESID 6 (D): H 8.119 8.119 8.328 -0.209 RESID 7 (T): N 114.710 114.710 112.319 2.391 RESID 7 (T): HA 4.194 4.194 4.009 0.185 RESID 7 (T): CA 60.104 60.104 65.638 -5.534 RESID 7 (T): H 8.105 8.105 8.149 -0.044 RESID 8 (S): N 117.416 117.416 118.122 -0.706 RESID 8 (S): HA 4.414 4.414 4.185 0.229 RESID 8 (S): CA 55.884 55.884 61.479 -5.595 RESID 8 (S): CB 61.159 61.159 62.828 -1.669 RESID 8 (S): H 8.214 8.214 8.077 0.137 RESID 9 (S): N 118.098 118.098 116.546 1.552 RESID 9 (S): HA 4.375 4.375 4.187 0.188 RESID 9 (S): CA 55.843 55.843 60.846 -5.003 RESID 9 (S): CB 61.159 61.159 63.063 -1.904 RESID 9 (S): H 8.336 8.336 7.847 0.489 RESID 10 (E): N 122.208 122.208 120.983 1.225 RESID 10 (E): HA 4.304 4.304 4.181 0.123 RESID 10 (E): CA 53.661 53.661 58.381 -4.720 RESID 10 (E): CB 26.455 26.455 29.662 -3.207 RESID 10 (E): H 8.208 8.208 7.897 0.311 RESID 11 (I): N 121.583 121.583 119.169 2.414 RESID 11 (I): HA 4.135 4.135 4.246 -0.111 RESID 11 (I): CA 54.463 54.463 61.877 -7.414 RESID 11 (I): CB 35.883 35.883 35.878 0.005 RESID 11 (I): H 8.088 8.088 7.917 0.171 RESID 12 (T): N 116.247 116.247 114.245 2.002 RESID 12 (T): HA 4.480 4.480 4.481 -0.001 RESID 12 (T): CA 58.814 58.814 63.556 -4.742 RESID 12 (T): CB 66.761 66.761 70.187 -3.426 RESID 12 (T): H 8.056 8.056 8.375 -0.319 RESID 13 (T): N 115.183 115.183 117.641 -2.458 RESID 13 (T): HA 4.250 4.250 3.973 0.277 RESID 13 (T): CA 59.306 59.306 66.603 -7.297 RESID 13 (T): H 8.160 8.160 7.624 0.536 RESID 14 (K): N 120.221 120.221 120.003 0.218 RESID 14 (K): HA 4.173 4.173 4.173 0.000 RESID 14 (K): CA 54.101 54.101 59.381 -5.280 RESID 14 (K): CB 29.927 29.927 32.269 -2.342 RESID 14 (K): H 8.160 8.160 8.274 -0.114 RESID 15 (D): N 123.753 123.753 120.601 3.152 RESID 15 (D): HA 4.657 4.657 4.418 0.239 RESID 15 (D): CA 51.189 51.189 57.029 -5.840 RESID 15 (D): CB 37.920 37.920 40.354 -2.434 RESID 15 (D): H 8.378 8.378 8.248 0.130 RESID 16 (L): N 118.769 118.769 120.262 -1.493 RESID 16 (L): HA 4.031 4.031 3.933 0.098 RESID 16 (L): CA 54.535 54.535 57.679 -3.144 RESID 16 (L): CB 30.272 30.272 41.903 -11.631 RESID 16 (L): H 7.953 7.953 8.234 -0.281 RESID 17 (K): N 121.096 121.096 117.988 3.108 RESID 17 (K): HA 3.957 3.957 3.969 -0.012 RESID 17 (K): CA 56.012 56.012 59.191 -3.179 RESID 17 (K): CB 29.638 29.638 31.852 -2.214 RESID 17 (K): H 8.057 8.057 7.799 0.258 RESID 18 (E): N 118.571 118.571 120.445 -1.874 RESID 18 (E): HA 4.137 4.137 4.075 0.062 RESID 18 (E): CA 54.293 54.293 59.410 -5.117 RESID 18 (E): CB 26.455 26.455 29.356 -2.901 RESID 18 (E): H 7.804 7.804 8.185 -0.381 RESID 19 (K): N 120.047 120.047 118.874 1.173 RESID 19 (K): HA 4.097 4.097 4.006 0.091 RESID 19 (K): CA 54.934 54.934 59.325 -4.391 RESID 19 (K): CB 29.710 29.710 32.546 -2.836 RESID 19 (K): H 7.940 7.940 7.494 0.446 RESID 20 (K): N 119.361 119.361 119.335 0.026 RESID 20 (K): HA 4.008 4.008 4.071 -0.063 RESID 20 (K): CA 54.580 54.580 58.689 -4.109 RESID 20 (K): CB 28.928 28.928 32.145 -3.217 RESID 20 (K): H 7.969 7.969 8.098 -0.129 RESID 21 (E): N 121.206 121.206 120.093 1.113 RESID 21 (E): HA 4.141 4.141 4.076 0.065 RESID 21 (E): CA 54.580 54.580 59.547 -4.967 RESID 21 (E): CB 26.455 26.455 29.271 -2.816 RESID 21 (E): H 8.180 8.180 7.853 0.327 RESID 22 (V): N 119.260 119.260 118.175 1.085 RESID 22 (V): HA 3.859 3.859 3.735 0.124 RESID 22 (V): CA 61.423 61.423 65.320 -3.897 RESID 22 (V): CB 29.547 29.547 30.945 -1.399 RESID 22 (V): H 7.881 7.881 7.342 0.539 RESID 23 (V): N 120.382 120.382 121.136 -0.754 RESID 23 (V): HA 3.859 3.859 3.556 0.303 RESID 23 (V): CA 61.423 61.423 65.743 -4.320 RESID 23 (V): CB 29.547 29.547 31.497 -1.950 RESID 23 (V): H 7.881 7.881 7.957 -0.076 RESID 24 (E): N 118.208 118.208 119.817 -1.609 RESID 24 (E): HA 4.210 4.210 3.934 0.276 RESID 24 (E): CA 53.453 53.453 59.732 -6.279 RESID 24 (E): CB 26.455 26.455 29.197 -2.742 RESID 24 (E): H 8.029 8.029 7.897 0.132 RESID 25 (E): N 121.979 121.979 119.056 2.923 RESID 25 (E): HA 4.274 4.274 4.039 0.235 RESID 25 (E): CA 53.407 53.407 58.343 -4.936 RESID 25 (E): CB 26.455 26.455 29.052 -2.597 RESID 25 (E): H 8.029 8.029 8.216 -0.187 RESID 26 (A): N 123.823 123.823 123.547 0.276 RESID 26 (A): HA 4.240 4.240 4.096 0.144 RESID 26 (A): CA 49.875 49.875 54.798 -4.923 RESID 26 (A): CB 16.491 16.491 18.324 -1.833 RESID 26 (A): H 7.998 7.998 8.364 -0.366 RESID 27 (E): N 118.627 118.627 118.363 0.264 RESID 27 (E): HA 4.253 4.253 4.158 0.095 RESID 27 (E): CA 53.351 53.351 56.587 -3.236 RESID 27 (E): CB 26.455 26.455 29.579 -3.124 RESID 27 (E): H 8.018 8.018 8.098 -0.080 N HA C CA CB H RESID 3 (A): 0.795 0.125 ----- -4.215 1.087 -0.296 RESID 4 (A): 1.016 0.270 ----- -1.020 0.901 0.082 RESID 5 (V): 2.909 0.293 ----- -4.460 -2.245 0.074 RESID 6 (D): 0.785 0.207 ----- -6.445 -4.082 -0.209 RESID 7 (T): 2.391 0.185 ----- -5.534 ----- -0.044 RESID 8 (S): -0.706 0.229 ----- -5.595 -1.669 0.137 RESID 9 (S): 1.552 0.188 ----- -5.003 -1.904 0.489 RESID 10 (E): 1.225 0.123 ----- -4.720 -3.207 0.311 RESID 11 (I): 2.414 -0.111 ----- -7.414 0.005 0.171 RESID 12 (T): 2.002 -0.001 ----- -4.742 -3.426 -0.319 RESID 13 (T): -2.458 0.277 ----- -7.297 ----- 0.536 RESID 14 (K): 0.218 0.000 ----- -5.280 -2.342 -0.114 RESID 15 (D): 3.152 0.239 ----- -5.840 -2.434 0.130 RESID 16 (L): -1.493 0.098 ----- -3.144 -11.631 -0.281 RESID 17 (K): 3.108 -0.012 ----- -3.179 -2.214 0.258 RESID 18 (E): -1.874 0.062 ----- -5.117 -2.901 -0.381 RESID 19 (K): 1.173 0.091 ----- -4.391 -2.836 0.446 RESID 20 (K): 0.026 -0.063 ----- -4.109 -3.217 -0.129 RESID 21 (E): 1.113 0.065 ----- -4.967 -2.816 0.327 RESID 22 (V): 1.085 0.124 ----- -3.897 -1.399 0.539 RESID 23 (V): -0.754 0.303 ----- -4.320 -1.950 -0.076 RESID 24 (E): -1.609 0.276 ----- -6.279 -2.742 0.132 RESID 25 (E): 2.923 0.235 ----- -4.936 -2.597 -0.187 RESID 26 (A): 0.276 0.144 ----- -4.923 -1.833 -0.366 RESID 27 (E): 0.264 0.095 ----- -3.236 -3.124 -0.080 DATA CS_STAT_INFO N RMS: 1.817 ppm Count: 26 Average Difference: -0.642 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 26 Average Difference: -0.135 +/- 0.115 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.977 ppm Count: 26 Average Difference: 4.800 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 3.409 ppm Count: 24 Average Difference: 2.554 +/- 2.307 ppm DATA CS_STAT_INFO HN RMS: 0.290 ppm Count: 26 Average Difference: -0.030 +/- 0.294 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.620 -2.701 RESID 2 (D): HA 4.547 4.547 4.467 0.080 RESID 2 (D): CA 51.443 51.443 56.336 -4.893 RESID 2 (D): CB 37.826 37.826 40.503 -2.677 RESID 2 (D): H 8.403 8.403 8.543 -0.140 RESID 3 (A): N 124.021 124.021 121.831 2.190 RESID 3 (A): HA 4.208 4.208 4.110 0.098 RESID 3 (A): CA 49.830 49.830 53.937 -4.107 RESID 3 (A): CB 19.217 19.217 18.069 1.148 RESID 3 (A): H 8.037 8.037 8.308 -0.271 RESID 4 (A): N 123.330 123.330 121.979 1.351 RESID 4 (A): HA 4.273 4.273 4.060 0.213 RESID 4 (A): CA 53.661 53.661 54.615 -0.955 RESID 4 (A): CB 18.851 18.851 18.368 0.483 RESID 4 (A): H 8.154 8.154 8.027 0.127 RESID 5 (V): N 121.714 121.714 115.464 6.250 RESID 5 (V): HA 3.860 3.860 3.694 0.166 RESID 5 (V): CA 61.066 61.066 65.257 -4.191 RESID 5 (V): CB 29.555 29.555 30.561 -1.006 RESID 5 (V): H 7.879 7.879 7.722 0.157 RESID 6 (D): N 119.326 119.326 119.466 -0.140 RESID 6 (D): HA 4.570 4.570 4.416 0.154 RESID 6 (D): CA 51.445 51.445 57.689 -6.244 RESID 6 (D): CB 36.700 36.700 41.351 -4.651 RESID 6 (D): H 8.119 8.119 7.767 0.352 RESID 7 (T): N 114.710 114.710 113.099 1.611 RESID 7 (T): HA 4.194 4.194 3.976 0.218 RESID 7 (T): CA 60.104 60.104 65.771 -5.667 RESID 7 (T): H 8.105 8.105 7.452 0.653 RESID 8 (S): N 117.416 117.416 116.930 0.486 RESID 8 (S): HA 4.414 4.414 4.125 0.289 RESID 8 (S): CA 55.884 55.884 61.134 -5.250 RESID 8 (S): CB 61.159 61.159 62.752 -1.593 RESID 8 (S): H 8.214 8.214 8.155 0.059 RESID 9 (S): N 118.098 118.098 116.826 1.272 RESID 9 (S): HA 4.375 4.375 4.195 0.180 RESID 9 (S): CA 55.843 55.843 60.767 -4.924 RESID 9 (S): CB 61.159 61.159 62.774 -1.615 RESID 9 (S): H 8.336 8.336 7.751 0.585 RESID 10 (E): N 122.208 122.208 119.285 2.923 RESID 10 (E): HA 4.304 4.304 4.175 0.129 RESID 10 (E): CA 53.661 53.661 58.113 -4.452 RESID 10 (E): CB 26.455 26.455 30.298 -3.843 RESID 10 (E): H 8.208 8.208 7.661 0.547 RESID 11 (I): N 121.583 121.583 116.105 5.478 RESID 11 (I): HA 4.135 4.135 3.685 0.450 RESID 11 (I): CA 54.463 54.463 63.933 -9.470 RESID 11 (I): CB 35.883 35.883 36.498 -0.615 RESID 11 (I): H 8.088 8.088 8.409 -0.321 RESID 12 (T): N 116.247 116.247 109.423 6.824 RESID 12 (T): HA 4.480 4.480 4.552 -0.072 RESID 12 (T): CA 58.814 58.814 61.117 -2.303 RESID 12 (T): CB 66.761 66.761 69.031 -2.270 RESID 12 (T): H 8.056 8.056 7.996 0.060 RESID 13 (T): N 115.183 115.183 118.761 -3.578 RESID 13 (T): HA 4.250 4.250 4.290 -0.040 RESID 13 (T): CA 59.306 59.306 65.954 -6.649 RESID 13 (T): H 8.160 8.160 8.179 -0.019 RESID 14 (K): N 120.221 120.221 121.313 -1.092 RESID 14 (K): HA 4.173 4.173 4.144 0.029 RESID 14 (K): CA 54.101 54.101 58.843 -4.742 RESID 14 (K): CB 29.927 29.927 32.384 -2.457 RESID 14 (K): H 8.160 8.160 8.230 -0.070 RESID 15 (D): N 123.753 123.753 120.426 3.327 RESID 15 (D): HA 4.657 4.657 4.426 0.231 RESID 15 (D): CA 51.189 51.189 57.032 -5.843 RESID 15 (D): CB 37.920 37.920 40.254 -2.334 RESID 15 (D): H 8.378 8.378 8.470 -0.092 RESID 16 (L): N 118.769 118.769 120.220 -1.451 RESID 16 (L): HA 4.031 4.031 4.005 0.026 RESID 16 (L): CA 54.535 54.535 57.456 -2.921 RESID 16 (L): CB 30.272 30.272 42.115 -11.843 RESID 16 (L): H 7.953 7.953 7.658 0.295 RESID 17 (K): N 121.096 121.096 119.186 1.910 RESID 17 (K): HA 3.957 3.957 3.882 0.075 RESID 17 (K): CA 56.012 56.012 60.032 -4.021 RESID 17 (K): CB 29.638 29.638 32.022 -2.384 RESID 17 (K): H 8.057 8.057 7.828 0.229 RESID 18 (E): N 118.571 118.571 119.284 -0.713 RESID 18 (E): HA 4.137 4.137 4.054 0.083 RESID 18 (E): CA 54.293 54.293 59.320 -5.027 RESID 18 (E): CB 26.455 26.455 29.301 -2.846 RESID 18 (E): H 7.804 7.804 7.810 -0.006 RESID 19 (K): N 120.047 120.047 119.170 0.877 RESID 19 (K): HA 4.097 4.097 4.122 -0.025 RESID 19 (K): CA 54.934 54.934 58.525 -3.591 RESID 19 (K): CB 29.710 29.710 32.610 -2.900 RESID 19 (K): H 7.940 7.940 7.574 0.366 RESID 20 (K): N 119.361 119.361 120.277 -0.916 RESID 20 (K): HA 4.008 4.008 4.077 -0.069 RESID 20 (K): CA 54.580 54.580 59.279 -4.699 RESID 20 (K): CB 28.928 28.928 32.371 -3.443 RESID 20 (K): H 7.969 7.969 8.477 -0.508 RESID 21 (E): N 121.206 121.206 119.380 1.826 RESID 21 (E): HA 4.141 4.141 4.079 0.062 RESID 21 (E): CA 54.580 54.580 59.246 -4.666 RESID 21 (E): CB 26.455 26.455 29.575 -3.120 RESID 21 (E): H 8.180 8.180 7.942 0.238 RESID 22 (V): N 119.260 119.260 119.939 -0.679 RESID 22 (V): HA 3.859 3.859 3.709 0.149 RESID 22 (V): CA 61.423 61.423 65.587 -4.164 RESID 22 (V): CB 29.547 29.547 31.580 -2.033 RESID 22 (V): H 7.881 7.881 7.546 0.335 RESID 23 (V): N 120.382 120.382 120.712 -0.330 RESID 23 (V): HA 3.859 3.859 3.581 0.278 RESID 23 (V): CA 61.423 61.423 65.495 -4.072 RESID 23 (V): CB 29.547 29.547 31.650 -2.103 RESID 23 (V): H 7.881 7.881 7.764 0.117 RESID 24 (E): N 118.208 118.208 120.665 -2.457 RESID 24 (E): HA 4.210 4.210 3.859 0.351 RESID 24 (E): CA 53.453 53.453 59.836 -6.383 RESID 24 (E): CB 26.455 26.455 29.202 -2.747 RESID 24 (E): H 8.029 8.029 8.112 -0.083 RESID 25 (E): N 121.979 121.979 119.304 2.675 RESID 25 (E): HA 4.274 4.274 4.077 0.197 RESID 25 (E): CA 53.407 53.407 58.487 -5.080 RESID 25 (E): CB 26.455 26.455 29.449 -2.994 RESID 25 (E): H 8.029 8.029 8.176 -0.147 RESID 26 (A): N 123.823 123.823 122.458 1.365 RESID 26 (A): HA 4.240 4.240 4.138 0.102 RESID 26 (A): CA 49.875 49.875 54.375 -4.500 RESID 26 (A): CB 16.491 16.491 18.546 -2.055 RESID 26 (A): H 7.998 7.998 8.550 -0.552 RESID 27 (E): N 118.627 118.627 116.918 1.709 RESID 27 (E): HA 4.253 4.253 4.137 0.116 RESID 27 (E): CA 53.351 53.351 57.170 -3.819 RESID 27 (E): CB 26.455 26.455 30.144 -3.689 RESID 27 (E): H 8.018 8.018 8.295 -0.277 N HA C CA CB H RESID 3 (A): 2.190 0.098 ----- -4.107 1.148 -0.271 RESID 4 (A): 1.351 0.213 ----- -0.955 0.483 0.127 RESID 5 (V): 6.250 0.166 ----- -4.191 -1.006 0.157 RESID 6 (D): -0.140 0.154 ----- -6.244 -4.651 0.352 RESID 7 (T): 1.611 0.218 ----- -5.667 ----- 0.653 RESID 8 (S): 0.486 0.289 ----- -5.250 -1.593 0.059 RESID 9 (S): 1.272 0.180 ----- -4.924 -1.615 0.585 RESID 10 (E): 2.923 0.129 ----- -4.452 -3.843 0.547 RESID 11 (I): 5.478 0.450 ----- -9.470 -0.615 -0.321 RESID 12 (T): 6.824 -0.072 ----- -2.303 -2.270 0.060 RESID 13 (T): -3.578 -0.040 ----- -6.649 ----- -0.019 RESID 14 (K): -1.092 0.029 ----- -4.742 -2.457 -0.070 RESID 15 (D): 3.327 0.231 ----- -5.843 -2.334 -0.092 RESID 16 (L): -1.451 0.026 ----- -2.921 -11.843 0.295 RESID 17 (K): 1.910 0.075 ----- -4.021 -2.384 0.229 RESID 18 (E): -0.713 0.083 ----- -5.027 -2.846 -0.006 RESID 19 (K): 0.877 -0.025 ----- -3.591 -2.900 0.366 RESID 20 (K): -0.916 -0.069 ----- -4.699 -3.443 -0.508 RESID 21 (E): 1.826 0.062 ----- -4.666 -3.120 0.238 RESID 22 (V): -0.679 0.149 ----- -4.164 -2.033 0.335 RESID 23 (V): -0.330 0.278 ----- -4.072 -2.103 0.117 RESID 24 (E): -2.457 0.351 ----- -6.383 -2.747 -0.083 RESID 25 (E): 2.675 0.197 ----- -5.080 -2.994 -0.147 RESID 26 (A): 1.365 0.102 ----- -4.500 -2.055 -0.552 RESID 27 (E): 1.709 0.116 ----- -3.819 -3.689 -0.277 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 26 Average Difference: -1.078 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 26 Average Difference: -0.133 +/- 0.127 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.961 ppm Count: 26 Average Difference: 4.717 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 3.507 ppm Count: 24 Average Difference: 2.649 +/- 2.348 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 26 Average Difference: -0.063 +/- 0.314 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.796 -3.877 RESID 2 (D): HA 4.547 4.547 4.483 0.064 RESID 2 (D): CA 51.443 51.443 56.369 -4.926 RESID 2 (D): CB 37.826 37.826 39.946 -2.120 RESID 2 (D): H 8.403 8.403 8.824 -0.421 RESID 3 (A): N 124.021 124.021 122.663 1.358 RESID 3 (A): HA 4.208 4.208 4.114 0.094 RESID 3 (A): CA 49.830 49.830 54.530 -4.700 RESID 3 (A): CB 19.217 19.217 18.044 1.173 RESID 3 (A): H 8.037 8.037 8.346 -0.309 RESID 4 (A): N 123.330 123.330 120.879 2.451 RESID 4 (A): HA 4.273 4.273 4.082 0.191 RESID 4 (A): CA 53.661 53.661 54.324 -0.663 RESID 4 (A): CB 18.851 18.851 18.071 0.780 RESID 4 (A): H 8.154 8.154 8.108 0.046 RESID 5 (V): N 121.714 121.714 118.772 2.942 RESID 5 (V): HA 3.860 3.860 3.529 0.331 RESID 5 (V): CA 61.066 61.066 66.866 -5.800 RESID 5 (V): CB 29.555 29.555 31.581 -2.026 RESID 5 (V): H 7.879 7.879 8.178 -0.299 RESID 6 (D): N 119.326 119.326 118.148 1.178 RESID 6 (D): HA 4.570 4.570 4.354 0.216 RESID 6 (D): CA 51.445 51.445 57.551 -6.106 RESID 6 (D): CB 36.700 36.700 40.997 -4.297 RESID 6 (D): H 8.119 8.119 7.836 0.283 RESID 7 (T): N 114.710 114.710 111.863 2.847 RESID 7 (T): HA 4.194 4.194 4.049 0.145 RESID 7 (T): CA 60.104 60.104 65.709 -5.605 RESID 7 (T): H 8.105 8.105 7.355 0.750 RESID 8 (S): N 117.416 117.416 117.581 -0.165 RESID 8 (S): HA 4.414 4.414 4.138 0.276 RESID 8 (S): CA 55.884 55.884 61.200 -5.316 RESID 8 (S): CB 61.159 61.159 62.456 -1.297 RESID 8 (S): H 8.214 8.214 8.146 0.068 RESID 9 (S): N 118.098 118.098 117.939 0.159 RESID 9 (S): HA 4.375 4.375 4.254 0.121 RESID 9 (S): CA 55.843 55.843 60.588 -4.745 RESID 9 (S): CB 61.159 61.159 62.978 -1.819 RESID 9 (S): H 8.336 8.336 7.724 0.612 RESID 10 (E): N 122.208 122.208 120.504 1.704 RESID 10 (E): HA 4.304 4.304 4.143 0.161 RESID 10 (E): CA 53.661 53.661 57.901 -4.239 RESID 10 (E): CB 26.455 26.455 29.754 -3.299 RESID 10 (E): H 8.208 8.208 8.305 -0.097 RESID 11 (I): N 121.583 121.583 119.712 1.871 RESID 11 (I): HA 4.135 4.135 3.980 0.155 RESID 11 (I): CA 54.463 54.463 61.989 -7.527 RESID 11 (I): CB 35.883 35.883 37.103 -1.220 RESID 11 (I): H 8.088 8.088 7.283 0.805 RESID 12 (T): N 116.247 116.247 109.707 6.540 RESID 12 (T): HA 4.480 4.480 4.524 -0.044 RESID 12 (T): CA 58.814 58.814 62.353 -3.539 RESID 12 (T): CB 66.761 66.761 70.042 -3.281 RESID 12 (T): H 8.056 8.056 7.379 0.677 RESID 13 (T): N 115.183 115.183 118.351 -3.168 RESID 13 (T): HA 4.250 4.250 3.905 0.345 RESID 13 (T): CA 59.306 59.306 67.183 -7.877 RESID 13 (T): H 8.160 8.160 8.241 -0.081 RESID 14 (K): N 120.221 120.221 118.601 1.620 RESID 14 (K): HA 4.173 4.173 4.100 0.073 RESID 14 (K): CA 54.101 54.101 59.085 -4.984 RESID 14 (K): CB 29.927 29.927 31.640 -1.712 RESID 14 (K): H 8.160 8.160 8.326 -0.166 RESID 15 (D): N 123.753 123.753 121.920 1.833 RESID 15 (D): HA 4.657 4.657 4.555 0.102 RESID 15 (D): CA 51.189 51.189 56.635 -5.446 RESID 15 (D): CB 37.920 37.920 40.113 -2.193 RESID 15 (D): H 8.378 8.378 7.986 0.392 RESID 16 (L): N 118.769 118.769 119.407 -0.638 RESID 16 (L): HA 4.031 4.031 3.938 0.093 RESID 16 (L): CA 54.535 54.535 57.543 -3.008 RESID 16 (L): CB 30.272 30.272 41.963 -11.691 RESID 16 (L): H 7.953 7.953 8.488 -0.535 RESID 17 (K): N 121.096 121.096 119.842 1.254 RESID 17 (K): HA 3.957 3.957 3.952 0.005 RESID 17 (K): CA 56.012 56.012 59.765 -3.753 RESID 17 (K): CB 29.638 29.638 32.270 -2.632 RESID 17 (K): H 8.057 8.057 8.076 -0.019 RESID 18 (E): N 118.571 118.571 118.666 -0.095 RESID 18 (E): HA 4.137 4.137 3.984 0.153 RESID 18 (E): CA 54.293 54.293 59.436 -5.143 RESID 18 (E): CB 26.455 26.455 29.561 -3.106 RESID 18 (E): H 7.804 7.804 7.822 -0.018 RESID 19 (K): N 120.047 120.047 118.379 1.668 RESID 19 (K): HA 4.097 4.097 4.109 -0.012 RESID 19 (K): CA 54.934 54.934 58.498 -3.564 RESID 19 (K): CB 29.710 29.710 32.500 -2.790 RESID 19 (K): H 7.940 7.940 8.270 -0.330 RESID 20 (K): N 119.361 119.361 119.020 0.341 RESID 20 (K): HA 4.008 4.008 4.153 -0.145 RESID 20 (K): CA 54.580 54.580 58.870 -4.290 RESID 20 (K): CB 28.928 28.928 32.468 -3.540 RESID 20 (K): H 7.969 7.969 7.669 0.300 RESID 21 (E): N 121.206 121.206 120.148 1.058 RESID 21 (E): HA 4.141 4.141 4.069 0.072 RESID 21 (E): CA 54.580 54.580 59.350 -4.770 RESID 21 (E): CB 26.455 26.455 29.673 -3.218 RESID 21 (E): H 8.180 8.180 8.119 0.061 RESID 22 (V): N 119.260 119.260 117.546 1.714 RESID 22 (V): HA 3.859 3.859 3.766 0.093 RESID 22 (V): CA 61.423 61.423 65.324 -3.901 RESID 22 (V): CB 29.547 29.547 30.626 -1.079 RESID 22 (V): H 7.881 7.881 7.487 0.394 RESID 23 (V): N 120.382 120.382 121.834 -1.452 RESID 23 (V): HA 3.859 3.859 3.484 0.375 RESID 23 (V): CA 61.423 61.423 66.293 -4.870 RESID 23 (V): CB 29.547 29.547 31.329 -1.782 RESID 23 (V): H 7.881 7.881 7.638 0.243 RESID 24 (E): N 118.208 118.208 120.235 -2.027 RESID 24 (E): HA 4.210 4.210 3.957 0.253 RESID 24 (E): CA 53.453 53.453 59.572 -6.119 RESID 24 (E): CB 26.455 26.455 29.299 -2.844 RESID 24 (E): H 8.029 8.029 7.866 0.163 RESID 25 (E): N 121.979 121.979 118.950 3.029 RESID 25 (E): HA 4.274 4.274 4.067 0.207 RESID 25 (E): CA 53.407 53.407 58.364 -4.957 RESID 25 (E): CB 26.455 26.455 29.546 -3.091 RESID 25 (E): H 8.029 8.029 8.567 -0.538 RESID 26 (A): N 123.823 123.823 122.083 1.740 RESID 26 (A): HA 4.240 4.240 4.149 0.091 RESID 26 (A): CA 49.875 49.875 54.089 -4.214 RESID 26 (A): CB 16.491 16.491 19.075 -2.584 RESID 26 (A): H 7.998 7.998 7.837 0.161 RESID 27 (E): N 118.627 118.627 119.047 -0.420 RESID 27 (E): HA 4.253 4.253 4.281 -0.028 RESID 27 (E): CA 53.351 53.351 56.980 -3.630 RESID 27 (E): CB 26.455 26.455 30.474 -4.019 RESID 27 (E): H 8.018 8.018 8.085 -0.067 N HA C CA CB H RESID 3 (A): 1.358 0.094 ----- -4.700 1.173 -0.309 RESID 4 (A): 2.451 0.191 ----- -0.663 0.780 0.046 RESID 5 (V): 2.942 0.331 ----- -5.800 -2.026 -0.299 RESID 6 (D): 1.178 0.216 ----- -6.106 -4.297 0.283 RESID 7 (T): 2.847 0.145 ----- -5.605 ----- 0.750 RESID 8 (S): -0.165 0.276 ----- -5.316 -1.297 0.068 RESID 9 (S): 0.159 0.121 ----- -4.745 -1.819 0.612 RESID 10 (E): 1.704 0.161 ----- -4.239 -3.299 -0.097 RESID 11 (I): 1.871 0.155 ----- -7.527 -1.220 0.805 RESID 12 (T): 6.540 -0.044 ----- -3.539 -3.281 0.677 RESID 13 (T): -3.168 0.345 ----- -7.877 ----- -0.081 RESID 14 (K): 1.620 0.073 ----- -4.984 -1.712 -0.166 RESID 15 (D): 1.833 0.102 ----- -5.446 -2.193 0.392 RESID 16 (L): -0.638 0.093 ----- -3.008 -11.691 -0.535 RESID 17 (K): 1.254 0.005 ----- -3.753 -2.632 -0.019 RESID 18 (E): -0.095 0.153 ----- -5.143 -3.106 -0.018 RESID 19 (K): 1.668 -0.012 ----- -3.564 -2.790 -0.330 RESID 20 (K): 0.341 -0.145 ----- -4.290 -3.540 0.300 RESID 21 (E): 1.058 0.072 ----- -4.770 -3.218 0.061 RESID 22 (V): 1.714 0.093 ----- -3.901 -1.079 0.394 RESID 23 (V): -1.452 0.375 ----- -4.870 -1.782 0.243 RESID 24 (E): -2.027 0.253 ----- -6.119 -2.844 0.163 RESID 25 (E): 3.029 0.207 ----- -4.957 -3.091 -0.538 RESID 26 (A): 1.740 0.091 ----- -4.214 -2.584 0.161 RESID 27 (E): -0.420 -0.028 ----- -3.630 -4.019 -0.067 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 26 Average Difference: -0.903 +/- 2.123 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 26 Average Difference: -0.130 +/- 0.124 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.957 ppm Count: 26 Average Difference: 4.757 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 3.498 ppm Count: 24 Average Difference: 2.654 +/- 2.328 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 26 Average Difference: -0.080 +/- 0.378 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.048 -3.129 RESID 2 (D): HA 4.547 4.547 4.464 0.083 RESID 2 (D): CA 51.443 51.443 56.246 -4.803 RESID 2 (D): CB 37.826 37.826 40.246 -2.420 RESID 2 (D): H 8.403 8.403 8.719 -0.316 RESID 3 (A): N 124.021 124.021 122.101 1.920 RESID 3 (A): HA 4.208 4.208 4.142 0.066 RESID 3 (A): CA 49.830 49.830 54.205 -4.375 RESID 3 (A): CB 19.217 19.217 18.170 1.047 RESID 3 (A): H 8.037 8.037 8.283 -0.246 RESID 4 (A): N 123.330 123.330 121.467 1.863 RESID 4 (A): HA 4.273 4.273 4.069 0.204 RESID 4 (A): CA 53.661 53.661 54.727 -1.066 RESID 4 (A): CB 18.851 18.851 18.358 0.493 RESID 4 (A): H 8.154 8.154 8.313 -0.159 RESID 5 (V): N 121.714 121.714 117.716 3.998 RESID 5 (V): HA 3.860 3.860 3.754 0.106 RESID 5 (V): CA 61.066 61.066 65.986 -4.920 RESID 5 (V): CB 29.555 29.555 31.319 -1.764 RESID 5 (V): H 7.879 7.879 7.603 0.276 RESID 6 (D): N 119.326 119.326 118.678 0.648 RESID 6 (D): HA 4.570 4.570 4.456 0.114 RESID 6 (D): CA 51.445 51.445 56.911 -5.466 RESID 6 (D): CB 36.700 36.700 40.917 -4.217 RESID 6 (D): H 8.119 8.119 7.623 0.496 RESID 7 (T): N 114.710 114.710 117.662 -2.952 RESID 7 (T): HA 4.194 4.194 4.034 0.160 RESID 7 (T): CA 60.104 60.104 65.954 -5.850 RESID 7 (T): H 8.105 8.105 7.956 0.149 RESID 8 (S): N 117.416 117.416 117.294 0.122 RESID 8 (S): HA 4.414 4.414 4.120 0.294 RESID 8 (S): CA 55.884 55.884 61.463 -5.579 RESID 8 (S): CB 61.159 61.159 62.538 -1.379 RESID 8 (S): H 8.214 8.214 7.952 0.262 RESID 9 (S): N 118.098 118.098 118.540 -0.442 RESID 9 (S): HA 4.375 4.375 4.196 0.179 RESID 9 (S): CA 55.843 55.843 61.070 -5.227 RESID 9 (S): CB 61.159 61.159 63.099 -1.940 RESID 9 (S): H 8.336 8.336 8.009 0.327 RESID 10 (E): N 122.208 122.208 119.958 2.250 RESID 10 (E): HA 4.304 4.304 4.227 0.077 RESID 10 (E): CA 53.661 53.661 56.638 -2.977 RESID 10 (E): CB 26.455 26.455 29.655 -3.200 RESID 10 (E): H 8.208 8.208 7.977 0.231 RESID 11 (I): N 121.583 121.583 116.733 4.850 RESID 11 (I): HA 4.135 4.135 3.949 0.186 RESID 11 (I): CA 54.463 54.463 62.619 -8.156 RESID 11 (I): CB 35.883 35.883 37.306 -1.423 RESID 11 (I): H 8.088 8.088 7.910 0.178 RESID 12 (T): N 116.247 116.247 116.365 -0.118 RESID 12 (T): HA 4.480 4.480 4.558 -0.078 RESID 12 (T): CA 58.814 58.814 61.501 -2.687 RESID 12 (T): CB 66.761 66.761 69.666 -2.905 RESID 12 (T): H 8.056 8.056 8.232 -0.176 RESID 13 (T): N 115.183 115.183 120.075 -4.892 RESID 13 (T): HA 4.250 4.250 3.920 0.330 RESID 13 (T): CA 59.306 59.306 66.075 -6.769 RESID 13 (T): H 8.160 8.160 8.428 -0.268 RESID 14 (K): N 120.221 120.221 118.743 1.478 RESID 14 (K): HA 4.173 4.173 4.190 -0.017 RESID 14 (K): CA 54.101 54.101 58.984 -4.883 RESID 14 (K): CB 29.927 29.927 32.239 -2.312 RESID 14 (K): H 8.160 8.160 8.127 0.033 RESID 15 (D): N 123.753 123.753 119.578 4.175 RESID 15 (D): HA 4.657 4.657 4.637 0.020 RESID 15 (D): CA 51.189 51.189 56.678 -5.489 RESID 15 (D): CB 37.920 37.920 40.523 -2.603 RESID 15 (D): H 8.378 8.378 8.080 0.298 RESID 16 (L): N 118.769 118.769 120.030 -1.261 RESID 16 (L): HA 4.031 4.031 3.987 0.044 RESID 16 (L): CA 54.535 54.535 57.736 -3.200 RESID 16 (L): CB 30.272 30.272 42.086 -11.814 RESID 16 (L): H 7.953 7.953 8.676 -0.723 RESID 17 (K): N 121.096 121.096 119.156 1.940 RESID 17 (K): HA 3.957 3.957 3.837 0.120 RESID 17 (K): CA 56.012 56.012 59.964 -3.952 RESID 17 (K): CB 29.638 29.638 32.039 -2.401 RESID 17 (K): H 8.057 8.057 7.576 0.481 RESID 18 (E): N 118.571 118.571 118.810 -0.239 RESID 18 (E): HA 4.137 4.137 4.016 0.121 RESID 18 (E): CA 54.293 54.293 59.672 -5.379 RESID 18 (E): CB 26.455 26.455 29.466 -3.011 RESID 18 (E): H 7.804 7.804 7.794 0.010 RESID 19 (K): N 120.047 120.047 118.393 1.654 RESID 19 (K): HA 4.097 4.097 4.089 0.008 RESID 19 (K): CA 54.934 54.934 58.899 -3.965 RESID 19 (K): CB 29.710 29.710 32.590 -2.880 RESID 19 (K): H 7.940 7.940 7.496 0.444 RESID 20 (K): N 119.361 119.361 120.058 -0.697 RESID 20 (K): HA 4.008 4.008 4.084 -0.076 RESID 20 (K): CA 54.580 54.580 59.099 -4.519 RESID 20 (K): CB 28.928 28.928 32.391 -3.463 RESID 20 (K): H 7.969 7.969 8.168 -0.199 RESID 21 (E): N 121.206 121.206 120.313 0.893 RESID 21 (E): HA 4.141 4.141 4.104 0.037 RESID 21 (E): CA 54.580 54.580 59.202 -4.622 RESID 21 (E): CB 26.455 26.455 29.720 -3.264 RESID 21 (E): H 8.180 8.180 8.118 0.062 RESID 22 (V): N 119.260 119.260 120.250 -0.990 RESID 22 (V): HA 3.859 3.859 3.729 0.130 RESID 22 (V): CA 61.423 61.423 65.855 -4.432 RESID 22 (V): CB 29.547 29.547 31.485 -1.938 RESID 22 (V): H 7.881 7.881 7.625 0.256 RESID 23 (V): N 120.382 120.382 120.782 -0.400 RESID 23 (V): HA 3.859 3.859 3.629 0.230 RESID 23 (V): CA 61.423 61.423 65.373 -3.950 RESID 23 (V): CB 29.547 29.547 31.033 -1.486 RESID 23 (V): H 7.881 7.881 7.502 0.379 RESID 24 (E): N 118.208 118.208 120.241 -2.033 RESID 24 (E): HA 4.210 4.210 3.924 0.286 RESID 24 (E): CA 53.453 53.453 59.842 -6.389 RESID 24 (E): CB 26.455 26.455 29.003 -2.548 RESID 24 (E): H 8.029 8.029 7.812 0.217 RESID 25 (E): N 121.979 121.979 119.663 2.316 RESID 25 (E): HA 4.274 4.274 4.011 0.264 RESID 25 (E): CA 53.407 53.407 58.617 -5.210 RESID 25 (E): CB 26.455 26.455 29.407 -2.952 RESID 25 (E): H 8.029 8.029 8.650 -0.621 RESID 26 (A): N 123.823 123.823 122.565 1.258 RESID 26 (A): HA 4.240 4.240 4.123 0.117 RESID 26 (A): CA 49.875 49.875 54.524 -4.649 RESID 26 (A): CB 16.491 16.491 18.406 -1.915 RESID 26 (A): H 7.998 7.998 8.379 -0.381 RESID 27 (E): N 118.627 118.627 117.159 1.468 RESID 27 (E): HA 4.253 4.253 4.171 0.082 RESID 27 (E): CA 53.351 53.351 56.337 -2.986 RESID 27 (E): CB 26.455 26.455 29.721 -3.266 RESID 27 (E): H 8.018 8.018 8.338 -0.320 N HA C CA CB H RESID 3 (A): 1.920 0.066 ----- -4.375 1.047 -0.246 RESID 4 (A): 1.863 0.204 ----- -1.066 0.493 -0.159 RESID 5 (V): 3.998 0.106 ----- -4.920 -1.764 0.276 RESID 6 (D): 0.648 0.114 ----- -5.466 -4.217 0.496 RESID 7 (T): -2.952 0.160 ----- -5.850 ----- 0.149 RESID 8 (S): 0.122 0.294 ----- -5.579 -1.379 0.262 RESID 9 (S): -0.442 0.179 ----- -5.227 -1.940 0.327 RESID 10 (E): 2.250 0.077 ----- -2.977 -3.200 0.231 RESID 11 (I): 4.850 0.186 ----- -8.156 -1.423 0.178 RESID 12 (T): -0.118 -0.078 ----- -2.687 -2.905 -0.176 RESID 13 (T): -4.892 0.330 ----- -6.769 ----- -0.268 RESID 14 (K): 1.478 -0.017 ----- -4.883 -2.312 0.033 RESID 15 (D): 4.175 0.020 ----- -5.489 -2.603 0.298 RESID 16 (L): -1.261 0.044 ----- -3.200 -11.814 -0.723 RESID 17 (K): 1.940 0.120 ----- -3.952 -2.401 0.481 RESID 18 (E): -0.239 0.121 ----- -5.379 -3.011 0.010 RESID 19 (K): 1.654 0.008 ----- -3.965 -2.880 0.444 RESID 20 (K): -0.697 -0.076 ----- -4.519 -3.463 -0.199 RESID 21 (E): 0.893 0.037 ----- -4.622 -3.264 0.062 RESID 22 (V): -0.990 0.130 ----- -4.432 -1.938 0.256 RESID 23 (V): -0.400 0.230 ----- -3.950 -1.486 0.379 RESID 24 (E): -2.033 0.286 ----- -6.389 -2.548 0.217 RESID 25 (E): 2.316 0.264 ----- -5.210 -2.952 -0.621 RESID 26 (A): 1.258 0.117 ----- -4.649 -1.915 -0.381 RESID 27 (E): 1.468 0.082 ----- -2.986 -3.266 -0.320 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 26 Average Difference: -0.526 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 26 Average Difference: -0.119 +/- 0.108 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.877 ppm Count: 26 Average Difference: 4.673 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 3.461 ppm Count: 24 Average Difference: 2.648 +/- 2.276 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 26 Average Difference: -0.027 +/- 0.338 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.286 -3.367 RESID 2 (D): HA 4.547 4.547 4.463 0.084 RESID 2 (D): CA 51.443 51.443 56.349 -4.906 RESID 2 (D): CB 37.826 37.826 40.276 -2.450 RESID 2 (D): H 8.403 8.403 8.832 -0.429 RESID 3 (A): N 124.021 124.021 122.150 1.871 RESID 3 (A): HA 4.208 4.208 4.149 0.059 RESID 3 (A): CA 49.830 49.830 54.300 -4.470 RESID 3 (A): CB 19.217 19.217 18.134 1.083 RESID 3 (A): H 8.037 8.037 8.382 -0.345 RESID 4 (A): N 123.330 123.330 121.870 1.460 RESID 4 (A): HA 4.273 4.273 3.952 0.321 RESID 4 (A): CA 53.661 53.661 54.701 -1.040 RESID 4 (A): CB 18.851 18.851 18.113 0.738 RESID 4 (A): H 8.154 8.154 7.947 0.207 RESID 5 (V): N 121.714 121.714 117.645 4.069 RESID 5 (V): HA 3.860 3.860 3.581 0.279 RESID 5 (V): CA 61.066 61.066 66.345 -5.279 RESID 5 (V): CB 29.555 29.555 31.472 -1.917 RESID 5 (V): H 7.879 7.879 7.700 0.179 RESID 6 (D): N 119.326 119.326 118.244 1.082 RESID 6 (D): HA 4.570 4.570 4.398 0.172 RESID 6 (D): CA 51.445 51.445 56.745 -5.300 RESID 6 (D): CB 36.700 36.700 40.146 -3.446 RESID 6 (D): H 8.119 8.119 8.420 -0.301 RESID 7 (T): N 114.710 114.710 116.912 -2.202 RESID 7 (T): HA 4.194 4.194 3.976 0.218 RESID 7 (T): CA 60.104 60.104 66.505 -6.401 RESID 7 (T): H 8.105 8.105 7.447 0.658 RESID 8 (S): N 117.416 117.416 117.054 0.362 RESID 8 (S): HA 4.414 4.414 4.029 0.385 RESID 8 (S): CA 55.884 55.884 61.097 -5.213 RESID 8 (S): CB 61.159 61.159 62.506 -1.347 RESID 8 (S): H 8.214 8.214 7.981 0.233 RESID 9 (S): N 118.098 118.098 119.123 -1.025 RESID 9 (S): HA 4.375 4.375 4.197 0.178 RESID 9 (S): CA 55.843 55.843 61.108 -5.266 RESID 9 (S): CB 61.159 61.159 62.823 -1.664 RESID 9 (S): H 8.336 8.336 7.829 0.507 RESID 10 (E): N 122.208 122.208 120.314 1.894 RESID 10 (E): HA 4.304 4.304 4.090 0.214 RESID 10 (E): CA 53.661 53.661 58.761 -5.100 RESID 10 (E): CB 26.455 26.455 30.123 -3.668 RESID 10 (E): H 8.208 8.208 7.890 0.318 RESID 11 (I): N 121.583 121.583 115.991 5.592 RESID 11 (I): HA 4.135 4.135 3.609 0.526 RESID 11 (I): CA 54.463 54.463 64.302 -9.839 RESID 11 (I): CB 35.883 35.883 36.867 -0.984 RESID 11 (I): H 8.088 8.088 8.821 -0.733 RESID 12 (T): N 116.247 116.247 114.448 1.799 RESID 12 (T): HA 4.480 4.480 4.220 0.260 RESID 12 (T): CA 58.814 58.814 63.725 -4.911 RESID 12 (T): CB 66.761 66.761 68.493 -1.732 RESID 12 (T): H 8.056 8.056 8.353 -0.297 RESID 13 (T): N 115.183 115.183 117.531 -2.348 RESID 13 (T): HA 4.250 4.250 4.112 0.138 RESID 13 (T): CA 59.306 59.306 66.138 -6.832 RESID 13 (T): H 8.160 8.160 8.270 -0.110 RESID 14 (K): N 120.221 120.221 120.749 -0.528 RESID 14 (K): HA 4.173 4.173 4.175 -0.002 RESID 14 (K): CA 54.101 54.101 58.372 -4.271 RESID 14 (K): CB 29.927 29.927 32.088 -2.161 RESID 14 (K): H 8.160 8.160 7.483 0.677 RESID 15 (D): N 123.753 123.753 120.169 3.584 RESID 15 (D): HA 4.657 4.657 4.583 0.074 RESID 15 (D): CA 51.189 51.189 57.837 -6.648 RESID 15 (D): CB 37.920 37.920 40.774 -2.854 RESID 15 (D): H 8.378 8.378 7.620 0.758 RESID 16 (L): N 118.769 118.769 119.686 -0.917 RESID 16 (L): HA 4.031 4.031 4.026 0.005 RESID 16 (L): CA 54.535 54.535 57.073 -2.538 RESID 16 (L): CB 30.272 30.272 41.967 -11.695 RESID 16 (L): H 7.953 7.953 7.629 0.324 RESID 17 (K): N 121.096 121.096 119.472 1.624 RESID 17 (K): HA 3.957 3.957 3.919 0.038 RESID 17 (K): CA 56.012 56.012 59.724 -3.712 RESID 17 (K): CB 29.638 29.638 32.085 -2.447 RESID 17 (K): H 8.057 8.057 8.141 -0.084 RESID 18 (E): N 118.571 118.571 118.796 -0.225 RESID 18 (E): HA 4.137 4.137 3.997 0.140 RESID 18 (E): CA 54.293 54.293 59.900 -5.607 RESID 18 (E): CB 26.455 26.455 29.251 -2.796 RESID 18 (E): H 7.804 7.804 7.698 0.106 RESID 19 (K): N 120.047 120.047 118.636 1.411 RESID 19 (K): HA 4.097 4.097 4.122 -0.025 RESID 19 (K): CA 54.934 54.934 58.828 -3.893 RESID 19 (K): CB 29.710 29.710 32.111 -2.401 RESID 19 (K): H 7.940 7.940 7.690 0.250 RESID 20 (K): N 119.361 119.361 119.531 -0.170 RESID 20 (K): HA 4.008 4.008 4.058 -0.050 RESID 20 (K): CA 54.580 54.580 59.292 -4.712 RESID 20 (K): CB 28.928 28.928 32.656 -3.728 RESID 20 (K): H 7.969 7.969 8.044 -0.075 RESID 21 (E): N 121.206 121.206 120.008 1.198 RESID 21 (E): HA 4.141 4.141 4.366 -0.225 RESID 21 (E): CA 54.580 54.580 59.187 -4.607 RESID 21 (E): CB 26.455 26.455 29.471 -3.016 RESID 21 (E): H 8.180 8.180 8.251 -0.071 RESID 22 (V): N 119.260 119.260 119.752 -0.492 RESID 22 (V): HA 3.859 3.859 3.640 0.219 RESID 22 (V): CA 61.423 61.423 65.760 -4.337 RESID 22 (V): CB 29.547 29.547 31.618 -2.071 RESID 22 (V): H 7.881 7.881 7.506 0.375 RESID 23 (V): N 120.382 120.382 119.224 1.158 RESID 23 (V): HA 3.859 3.859 3.658 0.201 RESID 23 (V): CA 61.423 61.423 65.915 -4.492 RESID 23 (V): CB 29.547 29.547 30.680 -1.133 RESID 23 (V): H 7.881 7.881 7.523 0.358 RESID 24 (E): N 118.208 118.208 120.735 -2.527 RESID 24 (E): HA 4.210 4.210 3.998 0.212 RESID 24 (E): CA 53.453 53.453 59.609 -6.156 RESID 24 (E): CB 26.455 26.455 28.931 -2.476 RESID 24 (E): H 8.029 8.029 7.929 0.100 RESID 25 (E): N 121.979 121.979 119.843 2.136 RESID 25 (E): HA 4.274 4.274 4.036 0.238 RESID 25 (E): CA 53.407 53.407 59.021 -5.614 RESID 25 (E): CB 26.455 26.455 29.317 -2.862 RESID 25 (E): H 8.029 8.029 7.924 0.105 RESID 26 (A): N 123.823 123.823 121.914 1.909 RESID 26 (A): HA 4.240 4.240 4.188 0.052 RESID 26 (A): CA 49.875 49.875 54.346 -4.471 RESID 26 (A): CB 16.491 16.491 18.441 -1.950 RESID 26 (A): H 7.998 7.998 8.291 -0.293 RESID 27 (E): N 118.627 118.627 117.891 0.736 RESID 27 (E): HA 4.253 4.253 4.050 0.203 RESID 27 (E): CA 53.351 53.351 57.544 -4.193 RESID 27 (E): CB 26.455 26.455 29.729 -3.274 RESID 27 (E): H 8.018 8.018 7.963 0.055 N HA C CA CB H RESID 3 (A): 1.871 0.059 ----- -4.470 1.083 -0.345 RESID 4 (A): 1.460 0.321 ----- -1.040 0.738 0.207 RESID 5 (V): 4.069 0.279 ----- -5.279 -1.917 0.179 RESID 6 (D): 1.082 0.172 ----- -5.300 -3.446 -0.301 RESID 7 (T): -2.202 0.218 ----- -6.401 ----- 0.658 RESID 8 (S): 0.362 0.385 ----- -5.213 -1.347 0.233 RESID 9 (S): -1.025 0.178 ----- -5.266 -1.664 0.507 RESID 10 (E): 1.894 0.214 ----- -5.100 -3.668 0.318 RESID 11 (I): 5.592 0.526 ----- -9.839 -0.984 -0.733 RESID 12 (T): 1.799 0.260 ----- -4.911 -1.732 -0.297 RESID 13 (T): -2.348 0.138 ----- -6.832 ----- -0.110 RESID 14 (K): -0.528 -0.002 ----- -4.271 -2.161 0.677 RESID 15 (D): 3.584 0.074 ----- -6.648 -2.854 0.758 RESID 16 (L): -0.917 0.005 ----- -2.538 -11.695 0.324 RESID 17 (K): 1.624 0.038 ----- -3.712 -2.447 -0.084 RESID 18 (E): -0.225 0.140 ----- -5.607 -2.796 0.106 RESID 19 (K): 1.411 -0.025 ----- -3.893 -2.401 0.250 RESID 20 (K): -0.170 -0.050 ----- -4.712 -3.728 -0.075 RESID 21 (E): 1.198 -0.225 ----- -4.607 -3.016 -0.071 RESID 22 (V): -0.492 0.219 ----- -4.337 -2.071 0.375 RESID 23 (V): 1.158 0.201 ----- -4.492 -1.133 0.358 RESID 24 (E): -2.527 0.212 ----- -6.156 -2.476 0.100 RESID 25 (E): 2.136 0.238 ----- -5.614 -2.862 0.105 RESID 26 (A): 1.909 0.052 ----- -4.471 -1.950 -0.293 RESID 27 (E): 0.736 0.203 ----- -4.193 -3.274 0.055 DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 26 Average Difference: -0.696 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 26 Average Difference: -0.150 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.223 ppm Count: 26 Average Difference: 4.993 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 3.366 ppm Count: 24 Average Difference: 2.511 +/- 2.290 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 26 Average Difference: -0.095 +/- 0.365 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.658 -2.739 RESID 2 (D): HA 4.547 4.547 4.550 -0.003 RESID 2 (D): CA 51.443 51.443 56.019 -4.576 RESID 2 (D): CB 37.826 37.826 40.848 -3.022 RESID 2 (D): H 8.403 8.403 8.575 -0.172 RESID 3 (A): N 124.021 124.021 121.817 2.204 RESID 3 (A): HA 4.208 4.208 4.170 0.038 RESID 3 (A): CA 49.830 49.830 54.160 -4.330 RESID 3 (A): CB 19.217 19.217 18.408 0.809 RESID 3 (A): H 8.037 8.037 8.352 -0.315 RESID 4 (A): N 123.330 123.330 121.292 2.038 RESID 4 (A): HA 4.273 4.273 4.028 0.245 RESID 4 (A): CA 53.661 53.661 54.529 -0.868 RESID 4 (A): CB 18.851 18.851 17.933 0.918 RESID 4 (A): H 8.154 8.154 7.718 0.436 RESID 5 (V): N 121.714 121.714 114.850 6.864 RESID 5 (V): HA 3.860 3.860 3.549 0.311 RESID 5 (V): CA 61.066 61.066 65.687 -4.621 RESID 5 (V): CB 29.555 29.555 31.410 -1.855 RESID 5 (V): H 7.879 7.879 7.467 0.412 RESID 6 (D): N 119.326 119.326 120.053 -0.727 RESID 6 (D): HA 4.570 4.570 4.319 0.251 RESID 6 (D): CA 51.445 51.445 58.018 -6.573 RESID 6 (D): CB 36.700 36.700 40.538 -3.838 RESID 6 (D): H 8.119 8.119 8.254 -0.135 RESID 7 (T): N 114.710 114.710 111.980 2.730 RESID 7 (T): HA 4.194 4.194 3.966 0.228 RESID 7 (T): CA 60.104 60.104 65.812 -5.708 RESID 7 (T): H 8.105 8.105 7.566 0.539 RESID 8 (S): N 117.416 117.416 117.678 -0.262 RESID 8 (S): HA 4.414 4.414 4.081 0.333 RESID 8 (S): CA 55.884 55.884 61.508 -5.624 RESID 8 (S): CB 61.159 61.159 62.851 -1.692 RESID 8 (S): H 8.214 8.214 7.991 0.223 RESID 9 (S): N 118.098 118.098 117.503 0.595 RESID 9 (S): HA 4.375 4.375 4.214 0.161 RESID 9 (S): CA 55.843 55.843 61.100 -5.257 RESID 9 (S): CB 61.159 61.159 62.778 -1.619 RESID 9 (S): H 8.336 8.336 7.843 0.493 RESID 10 (E): N 122.208 122.208 119.688 2.520 RESID 10 (E): HA 4.304 4.304 4.105 0.199 RESID 10 (E): CA 53.661 53.661 58.225 -4.564 RESID 10 (E): CB 26.455 26.455 29.984 -3.529 RESID 10 (E): H 8.208 8.208 7.985 0.223 RESID 11 (I): N 121.583 121.583 121.158 0.425 RESID 11 (I): HA 4.135 4.135 3.895 0.240 RESID 11 (I): CA 54.463 54.463 62.504 -8.040 RESID 11 (I): CB 35.883 35.883 35.931 -0.048 RESID 11 (I): H 8.088 8.088 8.065 0.023 RESID 12 (T): N 116.247 116.247 115.518 0.729 RESID 12 (T): HA 4.480 4.480 4.800 -0.320 RESID 12 (T): CA 58.814 58.814 61.452 -2.638 RESID 12 (T): CB 66.761 66.761 69.688 -2.927 RESID 12 (T): H 8.056 8.056 8.155 -0.099 RESID 13 (T): N 115.183 115.183 116.960 -1.777 RESID 13 (T): HA 4.250 4.250 4.207 0.043 RESID 13 (T): CA 59.306 59.306 64.551 -5.245 RESID 13 (T): H 8.160 8.160 8.345 -0.185 RESID 14 (K): N 120.221 120.221 120.477 -0.256 RESID 14 (K): HA 4.173 4.173 4.199 -0.026 RESID 14 (K): CA 54.101 54.101 58.744 -4.643 RESID 14 (K): CB 29.927 29.927 32.252 -2.325 RESID 14 (K): H 8.160 8.160 8.203 -0.043 RESID 15 (D): N 123.753 123.753 120.813 2.940 RESID 15 (D): HA 4.657 4.657 4.396 0.261 RESID 15 (D): CA 51.189 51.189 57.206 -6.018 RESID 15 (D): CB 37.920 37.920 40.361 -2.442 RESID 15 (D): H 8.378 8.378 8.442 -0.064 RESID 16 (L): N 118.769 118.769 119.776 -1.007 RESID 16 (L): HA 4.031 4.031 3.976 0.055 RESID 16 (L): CA 54.535 54.535 57.492 -2.957 RESID 16 (L): CB 30.272 30.272 41.984 -11.712 RESID 16 (L): H 7.953 7.953 7.582 0.371 RESID 17 (K): N 121.096 121.096 117.632 3.464 RESID 17 (K): HA 3.957 3.957 3.966 -0.009 RESID 17 (K): CA 56.012 56.012 59.538 -3.526 RESID 17 (K): CB 29.638 29.638 31.985 -2.347 RESID 17 (K): H 8.057 8.057 7.916 0.141 RESID 18 (E): N 118.571 118.571 119.755 -1.184 RESID 18 (E): HA 4.137 4.137 4.088 0.049 RESID 18 (E): CA 54.293 54.293 59.257 -4.964 RESID 18 (E): CB 26.455 26.455 29.476 -3.021 RESID 18 (E): H 7.804 7.804 7.956 -0.152 RESID 19 (K): N 120.047 120.047 119.564 0.483 RESID 19 (K): HA 4.097 4.097 4.108 -0.011 RESID 19 (K): CA 54.934 54.934 58.697 -3.763 RESID 19 (K): CB 29.710 29.710 32.431 -2.721 RESID 19 (K): H 7.940 7.940 7.501 0.439 RESID 20 (K): N 119.361 119.361 119.361 0.000 RESID 20 (K): HA 4.008 4.008 4.004 0.004 RESID 20 (K): CA 54.580 54.580 59.427 -4.847 RESID 20 (K): CB 28.928 28.928 32.369 -3.441 RESID 20 (K): H 7.969 7.969 7.994 -0.025 RESID 21 (E): N 121.206 121.206 118.343 2.863 RESID 21 (E): HA 4.141 4.141 4.057 0.084 RESID 21 (E): CA 54.580 54.580 59.398 -4.819 RESID 21 (E): CB 26.455 26.455 29.383 -2.928 RESID 21 (E): H 8.180 8.180 7.734 0.446 RESID 22 (V): N 119.260 119.260 116.797 2.463 RESID 22 (V): HA 3.859 3.859 3.827 0.032 RESID 22 (V): CA 61.423 61.423 65.742 -4.319 RESID 22 (V): CB 29.547 29.547 31.418 -1.871 RESID 22 (V): H 7.881 7.881 7.569 0.311 RESID 23 (V): N 120.382 120.382 120.486 -0.104 RESID 23 (V): HA 3.859 3.859 3.677 0.182 RESID 23 (V): CA 61.423 61.423 65.201 -3.778 RESID 23 (V): CB 29.547 29.547 31.290 -1.743 RESID 23 (V): H 7.881 7.881 7.416 0.465 RESID 24 (E): N 118.208 118.208 120.435 -2.227 RESID 24 (E): HA 4.210 4.210 3.939 0.271 RESID 24 (E): CA 53.453 53.453 59.670 -6.217 RESID 24 (E): CB 26.455 26.455 28.840 -2.385 RESID 24 (E): H 8.029 8.029 7.918 0.111 RESID 25 (E): N 121.979 121.979 119.539 2.440 RESID 25 (E): HA 4.274 4.274 4.096 0.178 RESID 25 (E): CA 53.407 53.407 58.505 -5.098 RESID 25 (E): CB 26.455 26.455 29.438 -2.983 RESID 25 (E): H 8.029 8.029 7.898 0.131 RESID 26 (A): N 123.823 123.823 122.588 1.235 RESID 26 (A): HA 4.240 4.240 4.188 0.052 RESID 26 (A): CA 49.875 49.875 54.334 -4.459 RESID 26 (A): CB 16.491 16.491 18.505 -2.014 RESID 26 (A): H 7.998 7.998 8.395 -0.397 RESID 27 (E): N 118.627 118.627 117.807 0.820 RESID 27 (E): HA 4.253 4.253 4.218 0.035 RESID 27 (E): CA 53.351 53.351 57.185 -3.834 RESID 27 (E): CB 26.455 26.455 29.652 -3.197 RESID 27 (E): H 8.018 8.018 8.184 -0.166 N HA C CA CB H RESID 3 (A): 2.204 0.038 ----- -4.330 0.809 -0.315 RESID 4 (A): 2.038 0.245 ----- -0.868 0.918 0.436 RESID 5 (V): 6.864 0.311 ----- -4.621 -1.855 0.412 RESID 6 (D): -0.727 0.251 ----- -6.573 -3.838 -0.135 RESID 7 (T): 2.730 0.228 ----- -5.708 ----- 0.539 RESID 8 (S): -0.262 0.333 ----- -5.624 -1.692 0.223 RESID 9 (S): 0.595 0.161 ----- -5.257 -1.619 0.493 RESID 10 (E): 2.520 0.199 ----- -4.564 -3.529 0.223 RESID 11 (I): 0.425 0.240 ----- -8.040 -0.048 0.023 RESID 12 (T): 0.729 -0.320 ----- -2.638 -2.927 -0.099 RESID 13 (T): -1.777 0.043 ----- -5.245 ----- -0.185 RESID 14 (K): -0.256 -0.026 ----- -4.643 -2.325 -0.043 RESID 15 (D): 2.940 0.261 ----- -6.018 -2.442 -0.064 RESID 16 (L): -1.007 0.055 ----- -2.957 -11.712 0.371 RESID 17 (K): 3.464 -0.009 ----- -3.526 -2.347 0.141 RESID 18 (E): -1.184 0.049 ----- -4.964 -3.021 -0.152 RESID 19 (K): 0.483 -0.011 ----- -3.763 -2.721 0.439 RESID 20 (K): 0.000 0.004 ----- -4.847 -3.441 -0.025 RESID 21 (E): 2.863 0.084 ----- -4.819 -2.928 0.446 RESID 22 (V): 2.463 0.032 ----- -4.319 -1.871 0.311 RESID 23 (V): -0.104 0.182 ----- -3.778 -1.743 0.465 RESID 24 (E): -2.227 0.271 ----- -6.217 -2.385 0.111 RESID 25 (E): 2.440 0.178 ----- -5.098 -2.983 0.131 RESID 26 (A): 1.235 0.052 ----- -4.459 -2.014 -0.397 RESID 27 (E): 0.820 0.035 ----- -3.834 -3.197 -0.166 DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 26 Average Difference: -0.943 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 26 Average Difference: -0.111 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.857 ppm Count: 26 Average Difference: 4.665 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 3.426 ppm Count: 24 Average Difference: 2.581 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.297 ppm Count: 26 Average Difference: -0.116 +/- 0.279 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.880 -2.961 RESID 2 (D): HA 4.547 4.547 4.396 0.151 RESID 2 (D): CA 51.443 51.443 57.231 -5.788 RESID 2 (D): CB 37.826 37.826 40.425 -2.599 RESID 2 (D): H 8.403 8.403 8.977 -0.574 RESID 3 (A): N 124.021 124.021 122.808 1.213 RESID 3 (A): HA 4.208 4.208 4.010 0.198 RESID 3 (A): CA 49.830 49.830 54.191 -4.361 RESID 3 (A): CB 19.217 19.217 18.264 0.953 RESID 3 (A): H 8.037 8.037 8.350 -0.313 RESID 4 (A): N 123.330 123.330 121.801 1.529 RESID 4 (A): HA 4.273 4.273 4.064 0.209 RESID 4 (A): CA 53.661 53.661 54.702 -1.041 RESID 4 (A): CB 18.851 18.851 18.320 0.531 RESID 4 (A): H 8.154 8.154 8.514 -0.360 RESID 5 (V): N 121.714 121.714 118.673 3.041 RESID 5 (V): HA 3.860 3.860 3.581 0.279 RESID 5 (V): CA 61.066 61.066 66.594 -5.528 RESID 5 (V): CB 29.555 29.555 31.356 -1.801 RESID 5 (V): H 7.879 7.879 8.055 -0.176 RESID 6 (D): N 119.326 119.326 119.041 0.285 RESID 6 (D): HA 4.570 4.570 4.444 0.126 RESID 6 (D): CA 51.445 51.445 57.264 -5.819 RESID 6 (D): CB 36.700 36.700 40.863 -4.163 RESID 6 (D): H 8.119 8.119 8.377 -0.258 RESID 7 (T): N 114.710 114.710 115.789 -1.079 RESID 7 (T): HA 4.194 4.194 4.027 0.167 RESID 7 (T): CA 60.104 60.104 66.255 -6.151 RESID 7 (T): H 8.105 8.105 7.530 0.575 RESID 8 (S): N 117.416 117.416 116.575 0.841 RESID 8 (S): HA 4.414 4.414 4.142 0.272 RESID 8 (S): CA 55.884 55.884 60.922 -5.038 RESID 8 (S): CB 61.159 61.159 62.585 -1.426 RESID 8 (S): H 8.214 8.214 7.973 0.241 RESID 9 (S): N 118.098 118.098 117.072 1.026 RESID 9 (S): HA 4.375 4.375 4.203 0.172 RESID 9 (S): CA 55.843 55.843 60.862 -5.019 RESID 9 (S): CB 61.159 61.159 62.737 -1.578 RESID 9 (S): H 8.336 8.336 7.809 0.527 RESID 10 (E): N 122.208 122.208 119.659 2.549 RESID 10 (E): HA 4.304 4.304 4.141 0.163 RESID 10 (E): CA 53.661 53.661 58.261 -4.600 RESID 10 (E): CB 26.455 26.455 30.478 -4.023 RESID 10 (E): H 8.208 8.208 7.883 0.325 RESID 11 (I): N 121.583 121.583 115.176 6.407 RESID 11 (I): HA 4.135 4.135 4.207 -0.072 RESID 11 (I): CA 54.463 54.463 62.501 -8.038 RESID 11 (I): CB 35.883 35.883 39.315 -3.432 RESID 11 (I): H 8.088 8.088 7.603 0.485 RESID 12 (T): N 116.247 116.247 110.853 5.394 RESID 12 (T): HA 4.480 4.480 4.115 0.365 RESID 12 (T): CA 58.814 58.814 63.554 -4.740 RESID 12 (T): CB 66.761 66.761 67.125 -0.364 RESID 12 (T): H 8.056 8.056 8.108 -0.052 RESID 13 (T): N 115.183 115.183 111.135 4.048 RESID 13 (T): HA 4.250 4.250 3.973 0.277 RESID 13 (T): CA 59.306 59.306 64.730 -5.424 RESID 13 (T): H 8.160 8.160 8.079 0.081 RESID 14 (K): N 120.221 120.221 119.852 0.369 RESID 14 (K): HA 4.173 4.173 4.174 -0.001 RESID 14 (K): CA 54.101 54.101 58.957 -4.856 RESID 14 (K): CB 29.927 29.927 32.324 -2.397 RESID 14 (K): H 8.160 8.160 8.214 -0.054 RESID 15 (D): N 123.753 123.753 121.050 2.703 RESID 15 (D): HA 4.657 4.657 4.393 0.264 RESID 15 (D): CA 51.189 51.189 57.346 -6.157 RESID 15 (D): CB 37.920 37.920 40.481 -2.561 RESID 15 (D): H 8.378 8.378 8.247 0.131 RESID 16 (L): N 118.769 118.769 119.524 -0.755 RESID 16 (L): HA 4.031 4.031 4.020 0.011 RESID 16 (L): CA 54.535 54.535 57.446 -2.911 RESID 16 (L): CB 30.272 30.272 41.535 -11.264 RESID 16 (L): H 7.953 7.953 7.699 0.254 RESID 17 (K): N 121.096 121.096 119.139 1.957 RESID 17 (K): HA 3.957 3.957 3.952 0.005 RESID 17 (K): CA 56.012 56.012 59.762 -3.750 RESID 17 (K): CB 29.638 29.638 32.219 -2.581 RESID 17 (K): H 8.057 8.057 7.862 0.195 RESID 18 (E): N 118.571 118.571 118.835 -0.264 RESID 18 (E): HA 4.137 4.137 4.023 0.114 RESID 18 (E): CA 54.293 54.293 59.411 -5.118 RESID 18 (E): CB 26.455 26.455 29.353 -2.898 RESID 18 (E): H 7.804 7.804 7.812 -0.008 RESID 19 (K): N 120.047 120.047 117.764 2.283 RESID 19 (K): HA 4.097 4.097 4.134 -0.037 RESID 19 (K): CA 54.934 54.934 58.612 -3.678 RESID 19 (K): CB 29.710 29.710 32.353 -2.643 RESID 19 (K): H 7.940 7.940 7.644 0.296 RESID 20 (K): N 119.361 119.361 119.843 -0.482 RESID 20 (K): HA 4.008 4.008 4.097 -0.089 RESID 20 (K): CA 54.580 54.580 58.880 -4.300 RESID 20 (K): CB 28.928 28.928 32.388 -3.460 RESID 20 (K): H 7.969 7.969 7.853 0.116 RESID 21 (E): N 121.206 121.206 119.398 1.808 RESID 21 (E): HA 4.141 4.141 4.115 0.026 RESID 21 (E): CA 54.580 54.580 59.339 -4.759 RESID 21 (E): CB 26.455 26.455 29.193 -2.738 RESID 21 (E): H 8.180 8.180 8.057 0.123 RESID 22 (V): N 119.260 119.260 116.822 2.438 RESID 22 (V): HA 3.859 3.859 3.859 -0.000 RESID 22 (V): CA 61.423 61.423 65.466 -4.043 RESID 22 (V): CB 29.547 29.547 31.142 -1.595 RESID 22 (V): H 7.881 7.881 7.279 0.602 RESID 23 (V): N 120.382 120.382 120.844 -0.462 RESID 23 (V): HA 3.859 3.859 3.613 0.246 RESID 23 (V): CA 61.423 61.423 65.778 -4.355 RESID 23 (V): CB 29.547 29.547 30.505 -0.958 RESID 23 (V): H 7.881 7.881 7.516 0.365 RESID 24 (E): N 118.208 118.208 121.226 -3.018 RESID 24 (E): HA 4.210 4.210 3.950 0.260 RESID 24 (E): CA 53.453 53.453 59.874 -6.421 RESID 24 (E): CB 26.455 26.455 29.006 -2.551 RESID 24 (E): H 8.029 8.029 8.155 -0.126 RESID 25 (E): N 121.979 121.979 118.913 3.066 RESID 25 (E): HA 4.274 4.274 4.093 0.181 RESID 25 (E): CA 53.407 53.407 58.734 -5.327 RESID 25 (E): CB 26.455 26.455 29.087 -2.632 RESID 25 (E): H 8.029 8.029 8.235 -0.206 RESID 26 (A): N 123.823 123.823 122.746 1.077 RESID 26 (A): HA 4.240 4.240 4.189 0.051 RESID 26 (A): CA 49.875 49.875 54.498 -4.623 RESID 26 (A): CB 16.491 16.491 18.572 -2.081 RESID 26 (A): H 7.998 7.998 8.371 -0.373 RESID 27 (E): N 118.627 118.627 117.948 0.679 RESID 27 (E): HA 4.253 4.253 4.242 0.011 RESID 27 (E): CA 53.351 53.351 55.880 -2.529 RESID 27 (E): CB 26.455 26.455 29.362 -2.907 RESID 27 (E): H 8.018 8.018 8.629 -0.611 N HA C CA CB H RESID 3 (A): 1.213 0.198 ----- -4.361 0.953 -0.313 RESID 4 (A): 1.529 0.209 ----- -1.041 0.531 -0.360 RESID 5 (V): 3.041 0.279 ----- -5.528 -1.801 -0.176 RESID 6 (D): 0.285 0.126 ----- -5.819 -4.163 -0.258 RESID 7 (T): -1.079 0.167 ----- -6.151 ----- 0.575 RESID 8 (S): 0.841 0.272 ----- -5.038 -1.426 0.241 RESID 9 (S): 1.026 0.172 ----- -5.019 -1.578 0.527 RESID 10 (E): 2.549 0.163 ----- -4.600 -4.023 0.325 RESID 11 (I): 6.407 -0.072 ----- -8.038 -3.432 0.485 RESID 12 (T): 5.394 0.365 ----- -4.740 -0.364 -0.052 RESID 13 (T): 4.048 0.277 ----- -5.424 ----- 0.081 RESID 14 (K): 0.369 -0.001 ----- -4.856 -2.397 -0.054 RESID 15 (D): 2.703 0.264 ----- -6.157 -2.561 0.131 RESID 16 (L): -0.755 0.011 ----- -2.911 -11.264 0.254 RESID 17 (K): 1.957 0.005 ----- -3.750 -2.581 0.195 RESID 18 (E): -0.264 0.114 ----- -5.118 -2.898 -0.008 RESID 19 (K): 2.283 -0.037 ----- -3.678 -2.643 0.296 RESID 20 (K): -0.482 -0.089 ----- -4.300 -3.460 0.116 RESID 21 (E): 1.808 0.026 ----- -4.759 -2.738 0.123 RESID 22 (V): 2.438 -0.000 ----- -4.043 -1.595 0.602 RESID 23 (V): -0.462 0.246 ----- -4.355 -0.958 0.365 RESID 24 (E): -3.018 0.260 ----- -6.421 -2.551 -0.126 RESID 25 (E): 3.066 0.181 ----- -5.327 -2.632 -0.206 RESID 26 (A): 1.077 0.051 ----- -4.623 -2.081 -0.373 RESID 27 (E): 0.679 0.011 ----- -2.529 -2.907 -0.611 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 26 Average Difference: -1.296 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 26 Average Difference: -0.129 +/- 0.126 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.968 ppm Count: 26 Average Difference: 4.784 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 3.363 ppm Count: 24 Average Difference: 2.549 +/- 2.242 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 26 Average Difference: -0.046 +/- 0.342 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 124.754 -2.835 RESID 2 (D): HA 4.547 4.547 4.506 0.041 RESID 2 (D): CA 51.443 51.443 56.334 -4.891 RESID 2 (D): CB 37.826 37.826 40.538 -2.712 RESID 2 (D): H 8.403 8.403 8.560 -0.157 RESID 3 (A): N 124.021 124.021 121.683 2.338 RESID 3 (A): HA 4.208 4.208 4.151 0.057 RESID 3 (A): CA 49.830 49.830 53.918 -4.088 RESID 3 (A): CB 19.217 19.217 18.025 1.192 RESID 3 (A): H 8.037 8.037 8.332 -0.295 RESID 4 (A): N 123.330 123.330 122.471 0.859 RESID 4 (A): HA 4.273 4.273 4.089 0.184 RESID 4 (A): CA 53.661 53.661 54.553 -0.892 RESID 4 (A): CB 18.851 18.851 18.177 0.673 RESID 4 (A): H 8.154 8.154 8.377 -0.223 RESID 5 (V): N 121.714 121.714 119.534 2.180 RESID 5 (V): HA 3.860 3.860 3.783 0.077 RESID 5 (V): CA 61.066 61.066 65.485 -4.419 RESID 5 (V): CB 29.555 29.555 31.254 -1.699 RESID 5 (V): H 7.879 7.879 7.683 0.196 RESID 6 (D): N 119.326 119.326 118.218 1.108 RESID 6 (D): HA 4.570 4.570 4.430 0.140 RESID 6 (D): CA 51.445 51.445 57.785 -6.340 RESID 6 (D): CB 36.700 36.700 40.850 -4.150 RESID 6 (D): H 8.119 8.119 8.371 -0.252 RESID 7 (T): N 114.710 114.710 114.954 -0.244 RESID 7 (T): HA 4.194 4.194 4.021 0.173 RESID 7 (T): CA 60.104 60.104 65.427 -5.322 RESID 7 (T): H 8.105 8.105 7.281 0.824 RESID 8 (S): N 117.416 117.416 118.677 -1.261 RESID 8 (S): HA 4.414 4.414 4.032 0.382 RESID 8 (S): CA 55.884 55.884 61.771 -5.887 RESID 8 (S): CB 61.159 61.159 62.432 -1.273 RESID 8 (S): H 8.214 8.214 7.963 0.251 RESID 9 (S): N 118.098 118.098 117.958 0.140 RESID 9 (S): HA 4.375 4.375 4.222 0.153 RESID 9 (S): CA 55.843 55.843 60.966 -5.123 RESID 9 (S): CB 61.159 61.159 63.063 -1.904 RESID 9 (S): H 8.336 8.336 7.781 0.555 RESID 10 (E): N 122.208 122.208 121.419 0.789 RESID 10 (E): HA 4.304 4.304 4.137 0.167 RESID 10 (E): CA 53.661 53.661 57.330 -3.669 RESID 10 (E): CB 26.455 26.455 30.149 -3.694 RESID 10 (E): H 8.208 8.208 8.233 -0.025 RESID 11 (I): N 121.583 121.583 115.153 6.430 RESID 11 (I): HA 4.135 4.135 3.976 0.159 RESID 11 (I): CA 54.463 54.463 61.846 -7.383 RESID 11 (I): CB 35.883 35.883 38.604 -2.721 RESID 11 (I): H 8.088 8.088 7.859 0.229 RESID 12 (T): N 116.247 116.247 119.825 -3.578 RESID 12 (T): HA 4.480 4.480 4.435 0.045 RESID 12 (T): CA 58.814 58.814 61.893 -3.079 RESID 12 (T): CB 66.761 66.761 68.825 -2.064 RESID 12 (T): H 8.056 8.056 8.302 -0.246 RESID 13 (T): N 115.183 115.183 118.698 -3.515 RESID 13 (T): HA 4.250 4.250 4.076 0.174 RESID 13 (T): CA 59.306 59.306 66.471 -7.165 RESID 13 (T): H 8.160 8.160 8.224 -0.064 RESID 14 (K): N 120.221 120.221 120.004 0.217 RESID 14 (K): HA 4.173 4.173 4.151 0.022 RESID 14 (K): CA 54.101 54.101 58.950 -4.849 RESID 14 (K): CB 29.927 29.927 31.951 -2.024 RESID 14 (K): H 8.160 8.160 8.392 -0.232 RESID 15 (D): N 123.753 123.753 120.643 3.110 RESID 15 (D): HA 4.657 4.657 4.608 0.049 RESID 15 (D): CA 51.189 51.189 57.521 -6.332 RESID 15 (D): CB 37.920 37.920 40.706 -2.786 RESID 15 (D): H 8.378 8.378 8.345 0.033 RESID 16 (L): N 118.769 118.769 119.979 -1.210 RESID 16 (L): HA 4.031 4.031 3.953 0.078 RESID 16 (L): CA 54.535 54.535 57.485 -2.950 RESID 16 (L): CB 30.272 30.272 41.866 -11.594 RESID 16 (L): H 7.953 7.953 7.785 0.168 RESID 17 (K): N 121.096 121.096 119.827 1.269 RESID 17 (K): HA 3.957 3.957 3.912 0.045 RESID 17 (K): CA 56.012 56.012 59.488 -3.476 RESID 17 (K): CB 29.638 29.638 32.135 -2.497 RESID 17 (K): H 8.057 8.057 7.964 0.093 RESID 18 (E): N 118.571 118.571 118.921 -0.350 RESID 18 (E): HA 4.137 4.137 4.265 -0.128 RESID 18 (E): CA 54.293 54.293 59.726 -5.433 RESID 18 (E): CB 26.455 26.455 29.408 -2.953 RESID 18 (E): H 7.804 7.804 8.387 -0.583 RESID 19 (K): N 120.047 120.047 118.499 1.548 RESID 19 (K): HA 4.097 4.097 4.043 0.054 RESID 19 (K): CA 54.934 54.934 59.091 -4.157 RESID 19 (K): CB 29.710 29.710 32.546 -2.836 RESID 19 (K): H 7.940 7.940 7.827 0.113 RESID 20 (K): N 119.361 119.361 119.265 0.096 RESID 20 (K): HA 4.008 4.008 4.108 -0.100 RESID 20 (K): CA 54.580 54.580 58.818 -4.238 RESID 20 (K): CB 28.928 28.928 32.154 -3.227 RESID 20 (K): H 7.969 7.969 7.352 0.617 RESID 21 (E): N 121.206 121.206 120.702 0.504 RESID 21 (E): HA 4.141 4.141 4.074 0.067 RESID 21 (E): CA 54.580 54.580 59.465 -4.885 RESID 21 (E): CB 26.455 26.455 29.478 -3.023 RESID 21 (E): H 8.180 8.180 8.257 -0.077 RESID 22 (V): N 119.260 119.260 120.237 -0.977 RESID 22 (V): HA 3.859 3.859 3.749 0.110 RESID 22 (V): CA 61.423 61.423 65.526 -4.103 RESID 22 (V): CB 29.547 29.547 31.679 -2.132 RESID 22 (V): H 7.881 7.881 7.354 0.527 RESID 23 (V): N 120.382 120.382 118.736 1.646 RESID 23 (V): HA 3.859 3.859 3.660 0.199 RESID 23 (V): CA 61.423 61.423 65.656 -4.233 RESID 23 (V): CB 29.547 29.547 30.894 -1.347 RESID 23 (V): H 7.881 7.881 7.846 0.035 RESID 24 (E): N 118.208 118.208 121.222 -3.014 RESID 24 (E): HA 4.210 4.210 3.978 0.232 RESID 24 (E): CA 53.453 53.453 59.774 -6.321 RESID 24 (E): CB 26.455 26.455 29.258 -2.803 RESID 24 (E): H 8.029 8.029 8.288 -0.259 RESID 25 (E): N 121.979 121.979 118.201 3.778 RESID 25 (E): HA 4.274 4.274 4.066 0.208 RESID 25 (E): CA 53.407 53.407 58.069 -4.662 RESID 25 (E): CB 26.455 26.455 28.655 -2.200 RESID 25 (E): H 8.029 8.029 7.868 0.161 RESID 26 (A): N 123.823 123.823 122.984 0.839 RESID 26 (A): HA 4.240 4.240 4.119 0.121 RESID 26 (A): CA 49.875 49.875 54.691 -4.816 RESID 26 (A): CB 16.491 16.491 18.470 -1.979 RESID 26 (A): H 7.998 7.998 8.143 -0.145 RESID 27 (E): N 118.627 118.627 117.596 1.031 RESID 27 (E): HA 4.253 4.253 4.239 0.014 RESID 27 (E): CA 53.351 53.351 56.450 -3.099 RESID 27 (E): CB 26.455 26.455 29.911 -3.456 RESID 27 (E): H 8.018 8.018 8.012 0.006 N HA C CA CB H RESID 3 (A): 2.338 0.057 ----- -4.088 1.192 -0.295 RESID 4 (A): 0.859 0.184 ----- -0.892 0.673 -0.223 RESID 5 (V): 2.180 0.077 ----- -4.419 -1.699 0.196 RESID 6 (D): 1.108 0.140 ----- -6.340 -4.150 -0.252 RESID 7 (T): -0.244 0.173 ----- -5.322 ----- 0.824 RESID 8 (S): -1.261 0.382 ----- -5.887 -1.273 0.251 RESID 9 (S): 0.140 0.153 ----- -5.123 -1.904 0.555 RESID 10 (E): 0.789 0.167 ----- -3.669 -3.694 -0.025 RESID 11 (I): 6.430 0.159 ----- -7.383 -2.721 0.229 RESID 12 (T): -3.578 0.045 ----- -3.079 -2.064 -0.246 RESID 13 (T): -3.515 0.174 ----- -7.165 ----- -0.064 RESID 14 (K): 0.217 0.022 ----- -4.849 -2.024 -0.232 RESID 15 (D): 3.110 0.049 ----- -6.332 -2.786 0.033 RESID 16 (L): -1.210 0.078 ----- -2.950 -11.594 0.168 RESID 17 (K): 1.269 0.045 ----- -3.476 -2.497 0.093 RESID 18 (E): -0.350 -0.128 ----- -5.433 -2.953 -0.583 RESID 19 (K): 1.548 0.054 ----- -4.157 -2.836 0.113 RESID 20 (K): 0.096 -0.100 ----- -4.238 -3.227 0.617 RESID 21 (E): 0.504 0.067 ----- -4.885 -3.023 -0.077 RESID 22 (V): -0.977 0.110 ----- -4.103 -2.132 0.527 RESID 23 (V): 1.646 0.199 ----- -4.233 -1.347 0.035 RESID 24 (E): -3.014 0.232 ----- -6.321 -2.803 -0.259 RESID 25 (E): 3.778 0.208 ----- -4.662 -2.200 0.161 RESID 26 (A): 0.839 0.121 ----- -4.816 -1.979 -0.145 RESID 27 (E): 1.031 0.014 ----- -3.099 -3.456 0.006 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 26 Average Difference: -0.419 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 26 Average Difference: -0.105 +/- 0.104 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.889 ppm Count: 26 Average Difference: 4.685 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 3.438 ppm Count: 24 Average Difference: 2.634 +/- 2.257 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 26 Average Difference: -0.048 +/- 0.322 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.919 121.919 125.305 -3.386 RESID 2 (D): HA 4.547 4.547 4.494 0.053 RESID 2 (D): CA 51.443 51.443 56.527 -5.084 RESID 2 (D): CB 37.826 37.826 39.865 -2.039 RESID 2 (D): H 8.403 8.403 8.583 -0.180 RESID 3 (A): N 124.021 124.021 122.359 1.662 RESID 3 (A): HA 4.208 4.208 4.072 0.136 RESID 3 (A): CA 49.830 49.830 53.917 -4.087 RESID 3 (A): CB 19.217 19.217 18.021 1.196 RESID 3 (A): H 8.037 8.037 8.237 -0.200 RESID 4 (A): N 123.330 123.330 122.962 0.368 RESID 4 (A): HA 4.273 4.273 3.992 0.281 RESID 4 (A): CA 53.661 53.661 54.676 -1.015 RESID 4 (A): CB 18.851 18.851 18.044 0.807 RESID 4 (A): H 8.154 8.154 8.449 -0.295 RESID 5 (V): N 121.714 121.714 118.493 3.221 RESID 5 (V): HA 3.860 3.860 3.484 0.376 RESID 5 (V): CA 61.066 61.066 65.809 -4.743 RESID 5 (V): CB 29.555 29.555 31.921 -2.366 RESID 5 (V): H 7.879 7.879 7.746 0.133 RESID 6 (D): N 119.326 119.326 119.325 0.001 RESID 6 (D): HA 4.570 4.570 4.356 0.214 RESID 6 (D): CA 51.445 51.445 57.851 -6.406 RESID 6 (D): CB 36.700 36.700 40.827 -4.127 RESID 6 (D): H 8.119 8.119 8.550 -0.431 RESID 7 (T): N 114.710 114.710 116.491 -1.781 RESID 7 (T): HA 4.194 4.194 4.001 0.193 RESID 7 (T): CA 60.104 60.104 66.508 -6.404 RESID 7 (T): H 8.105 8.105 8.447 -0.342 RESID 8 (S): N 117.416 117.416 116.614 0.802 RESID 8 (S): HA 4.414 4.414 4.211 0.203 RESID 8 (S): CA 55.884 55.884 60.946 -5.062 RESID 8 (S): CB 61.159 61.159 63.042 -1.883 RESID 8 (S): H 8.214 8.214 7.812 0.402 RESID 9 (S): N 118.098 118.098 117.065 1.033 RESID 9 (S): HA 4.375 4.375 4.338 0.037 RESID 9 (S): CA 55.843 55.843 60.572 -4.729 RESID 9 (S): CB 61.159 61.159 63.180 -2.021 RESID 9 (S): H 8.336 8.336 7.808 0.528 RESID 10 (E): N 122.208 122.208 121.505 0.703 RESID 10 (E): HA 4.304 4.304 4.122 0.182 RESID 10 (E): CA 53.661 53.661 56.672 -3.011 RESID 10 (E): CB 26.455 26.455 30.033 -3.578 RESID 10 (E): H 8.208 8.208 7.642 0.566 RESID 11 (I): N 121.583 121.583 119.712 1.871 RESID 11 (I): HA 4.135 4.135 3.849 0.286 RESID 11 (I): CA 54.463 54.463 62.836 -8.373 RESID 11 (I): CB 35.883 35.883 37.312 -1.429 RESID 11 (I): H 8.088 8.088 7.447 0.641 RESID 12 (T): N 116.247 116.247 120.235 -3.988 RESID 12 (T): HA 4.480 4.480 4.435 0.045 RESID 12 (T): CA 58.814 58.814 62.502 -3.688 RESID 12 (T): CB 66.761 66.761 69.606 -2.845 RESID 12 (T): H 8.056 8.056 7.877 0.179 RESID 13 (T): N 115.183 115.183 118.191 -3.008 RESID 13 (T): HA 4.250 4.250 4.149 0.101 RESID 13 (T): CA 59.306 59.306 66.205 -6.899 RESID 13 (T): H 8.160 8.160 8.130 0.030 RESID 14 (K): N 120.221 120.221 120.662 -0.441 RESID 14 (K): HA 4.173 4.173 4.092 0.081 RESID 14 (K): CA 54.101 54.101 59.358 -5.257 RESID 14 (K): CB 29.927 29.927 32.332 -2.405 RESID 14 (K): H 8.160 8.160 8.278 -0.118 RESID 15 (D): N 123.753 123.753 120.605 3.148 RESID 15 (D): HA 4.657 4.657 4.381 0.276 RESID 15 (D): CA 51.189 51.189 57.351 -6.162 RESID 15 (D): CB 37.920 37.920 40.349 -2.429 RESID 15 (D): H 8.378 8.378 8.334 0.044 RESID 16 (L): N 118.769 118.769 120.612 -1.843 RESID 16 (L): HA 4.031 4.031 3.997 0.034 RESID 16 (L): CA 54.535 54.535 57.689 -3.154 RESID 16 (L): CB 30.272 30.272 42.187 -11.915 RESID 16 (L): H 7.953 7.953 7.642 0.311 RESID 17 (K): N 121.096 121.096 119.066 2.030 RESID 17 (K): HA 3.957 3.957 3.878 0.079 RESID 17 (K): CA 56.012 56.012 59.680 -3.668 RESID 17 (K): CB 29.638 29.638 32.070 -2.432 RESID 17 (K): H 8.057 8.057 7.956 0.101 RESID 18 (E): N 118.571 118.571 118.466 0.105 RESID 18 (E): HA 4.137 4.137 4.250 -0.113 RESID 18 (E): CA 54.293 54.293 59.549 -5.256 RESID 18 (E): CB 26.455 26.455 29.282 -2.827 RESID 18 (E): H 7.804 7.804 7.982 -0.178 RESID 19 (K): N 120.047 120.047 119.037 1.010 RESID 19 (K): HA 4.097 4.097 4.063 0.034 RESID 19 (K): CA 54.934 54.934 59.077 -4.143 RESID 19 (K): CB 29.710 29.710 32.417 -2.707 RESID 19 (K): H 7.940 7.940 7.489 0.451 RESID 20 (K): N 119.361 119.361 120.321 -0.960 RESID 20 (K): HA 4.008 4.008 4.079 -0.071 RESID 20 (K): CA 54.580 54.580 58.791 -4.211 RESID 20 (K): CB 28.928 28.928 32.151 -3.223 RESID 20 (K): H 7.969 7.969 7.821 0.148 RESID 21 (E): N 121.206 121.206 120.058 1.148 RESID 21 (E): HA 4.141 4.141 4.022 0.119 RESID 21 (E): CA 54.580 54.580 59.421 -4.841 RESID 21 (E): CB 26.455 26.455 29.593 -3.138 RESID 21 (E): H 8.180 8.180 8.028 0.152 RESID 22 (V): N 119.260 119.260 119.498 -0.238 RESID 22 (V): HA 3.859 3.859 3.791 0.068 RESID 22 (V): CA 61.423 61.423 65.246 -3.824 RESID 22 (V): CB 29.547 29.547 31.131 -1.585 RESID 22 (V): H 7.881 7.881 7.635 0.246 RESID 23 (V): N 120.382 120.382 120.208 0.174 RESID 23 (V): HA 3.859 3.859 3.616 0.243 RESID 23 (V): CA 61.423 61.423 65.685 -4.262 RESID 23 (V): CB 29.547 29.547 31.113 -1.566 RESID 23 (V): H 7.881 7.881 7.762 0.119 RESID 24 (E): N 118.208 118.208 120.459 -2.251 RESID 24 (E): HA 4.210 4.210 3.936 0.274 RESID 24 (E): CA 53.453 53.453 59.686 -6.233 RESID 24 (E): CB 26.455 26.455 29.285 -2.830 RESID 24 (E): H 8.029 8.029 8.124 -0.095 RESID 25 (E): N 121.979 121.979 119.586 2.393 RESID 25 (E): HA 4.274 4.274 4.037 0.237 RESID 25 (E): CA 53.407 53.407 58.492 -5.085 RESID 25 (E): CB 26.455 26.455 29.151 -2.696 RESID 25 (E): H 8.029 8.029 7.992 0.037 RESID 26 (A): N 123.823 123.823 123.028 0.795 RESID 26 (A): HA 4.240 4.240 4.036 0.204 RESID 26 (A): CA 49.875 49.875 54.627 -4.752 RESID 26 (A): CB 16.491 16.491 18.467 -1.976 RESID 26 (A): H 7.998 7.998 8.338 -0.340 RESID 27 (E): N 118.627 118.627 118.182 0.445 RESID 27 (E): HA 4.253 4.253 4.056 0.197 RESID 27 (E): CA 53.351 53.351 58.031 -4.680 RESID 27 (E): CB 26.455 26.455 30.044 -3.589 RESID 27 (E): H 8.018 8.018 8.147 -0.129 N HA C CA CB H RESID 3 (A): 1.662 0.136 ----- -4.087 1.196 -0.200 RESID 4 (A): 0.368 0.281 ----- -1.015 0.807 -0.295 RESID 5 (V): 3.221 0.376 ----- -4.743 -2.366 0.133 RESID 6 (D): 0.001 0.214 ----- -6.406 -4.127 -0.431 RESID 7 (T): -1.781 0.193 ----- -6.404 ----- -0.342 RESID 8 (S): 0.802 0.203 ----- -5.062 -1.883 0.402 RESID 9 (S): 1.033 0.037 ----- -4.729 -2.021 0.528 RESID 10 (E): 0.703 0.182 ----- -3.011 -3.578 0.566 RESID 11 (I): 1.871 0.286 ----- -8.373 -1.429 0.641 RESID 12 (T): -3.988 0.045 ----- -3.688 -2.845 0.179 RESID 13 (T): -3.008 0.101 ----- -6.899 ----- 0.030 RESID 14 (K): -0.441 0.081 ----- -5.257 -2.405 -0.118 RESID 15 (D): 3.148 0.276 ----- -6.162 -2.429 0.044 RESID 16 (L): -1.843 0.034 ----- -3.154 -11.915 0.311 RESID 17 (K): 2.030 0.079 ----- -3.668 -2.432 0.101 RESID 18 (E): 0.105 -0.113 ----- -5.256 -2.827 -0.178 RESID 19 (K): 1.010 0.034 ----- -4.143 -2.707 0.451 RESID 20 (K): -0.960 -0.071 ----- -4.211 -3.223 0.148 RESID 21 (E): 1.148 0.119 ----- -4.841 -3.138 0.152 RESID 22 (V): -0.238 0.068 ----- -3.824 -1.585 0.246 RESID 23 (V): 0.174 0.243 ----- -4.262 -1.566 0.119 RESID 24 (E): -2.251 0.274 ----- -6.233 -2.830 -0.095 RESID 25 (E): 2.393 0.237 ----- -5.085 -2.696 0.037 RESID 26 (A): 0.795 0.204 ----- -4.752 -1.976 -0.340 RESID 27 (E): 0.445 0.197 ----- -4.680 -3.589 -0.129 DATA CS_STAT_INFO N RMS: 1.873 ppm Count: 26 Average Difference: -0.116 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 26 Average Difference: -0.145 +/- 0.118 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.013 ppm Count: 26 Average Difference: 4.809 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 3.486 ppm Count: 24 Average Difference: 2.650 +/- 2.313 ppm DATA CS_STAT_INFO HN RMS: 0.298 ppm Count: 26 Average Difference: -0.069 +/- 0.295 ppm