For BMRB entry 18951: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.557 -0.091 RESID 2 (P): CA 37.135 37.135 62.372 -25.237 RESID 2 (P): CB 32.410 32.410 32.336 0.074 RESID 3 (L): N 123.217 123.217 120.417 2.800 RESID 3 (L): HA 4.336 4.336 4.519 -0.183 RESID 3 (L): CA 29.405 29.405 54.679 -25.274 RESID 3 (L): CB 42.450 42.450 42.735 -0.285 RESID 3 (L): H 8.523 8.523 8.243 0.280 RESID 4 (G): N 110.431 110.431 110.306 0.125 RESID 4 (G): CA 45.314 45.314 45.475 -0.161 RESID 4 (G): H 8.399 8.399 8.683 -0.284 RESID 5 (S): N 116.309 116.309 116.138 0.171 RESID 5 (S): HA 4.460 4.460 4.441 0.019 RESID 5 (S): CA 32.148 32.148 58.322 -26.174 RESID 5 (S): CB 38.011 38.011 65.023 -27.012 RESID 5 (S): H 8.169 8.169 7.969 0.200 RESID 6 (V): N 122.407 122.407 125.166 -2.759 RESID 6 (V): HA 4.123 4.123 4.203 -0.080 RESID 6 (V): CA 36.145 36.145 61.945 -25.800 RESID 6 (V): CB 32.794 32.794 32.214 0.580 RESID 6 (V): H 8.138 8.138 8.340 -0.202 RESID 7 (A): N 128.473 128.473 128.233 0.240 RESID 7 (A): HA 4.285 4.285 4.404 -0.119 RESID 7 (A): CA 26.375 26.375 52.118 -25.744 RESID 7 (A): CB 45.395 45.395 19.711 25.684 RESID 7 (A): H 8.311 8.311 8.083 0.228 RESID 8 (K): N 121.756 121.756 120.714 1.042 RESID 8 (K): HA 4.257 4.257 3.963 0.294 RESID 8 (K): CA 30.073 30.073 56.876 -26.803 RESID 8 (K): CB 33.210 33.210 32.331 0.878 RESID 8 (K): H 8.224 8.224 8.242 -0.018 RESID 9 (K): N 124.006 124.006 120.528 3.478 RESID 9 (K): HA 4.307 4.307 4.284 0.023 RESID 9 (K): CA 30.071 30.071 55.977 -25.906 RESID 9 (K): CB 33.265 33.265 32.174 1.091 RESID 9 (K): H 8.286 8.286 8.301 -0.015 RESID 10 (I): N 125.481 125.481 121.932 3.549 RESID 10 (I): HA 4.108 4.108 4.088 0.020 RESID 10 (I): CA 33.853 33.853 60.682 -26.829 RESID 10 (I): CB 38.394 38.394 39.767 -1.373 RESID 10 (I): H 8.348 8.348 7.320 1.028 RESID 11 (T): N 122.767 122.767 123.517 -0.750 RESID 11 (T): HA 4.479 4.479 4.430 0.049 RESID 11 (T): CA 35.156 35.156 62.107 -26.951 RESID 11 (T): CB 44.249 44.249 68.187 -23.938 RESID 11 (T): H 8.492 8.492 8.281 0.211 RESID 12 (W): N 127.919 127.919 128.864 -0.945 RESID 12 (W): HA 4.432 4.432 4.413 0.019 RESID 12 (W): CA 30.705 30.705 57.889 -27.184 RESID 12 (W): CB 28.330 28.330 29.127 -0.797 RESID 12 (W): H 9.037 9.037 8.143 0.894 RESID 13 (R): N 125.359 125.359 124.963 0.396 RESID 13 (R): HA 4.634 4.634 4.629 0.005 RESID 13 (R): CA 28.685 28.685 55.064 -26.379 RESID 13 (R): CB 32.066 32.066 32.665 -0.599 RESID 13 (R): H 9.039 9.039 8.351 0.688 RESID 14 (K): N 126.125 126.125 121.863 4.262 RESID 14 (K): HA 4.008 4.008 3.949 0.059 RESID 14 (K): CA 34.875 34.875 59.548 -24.674 RESID 14 (K): CB 32.114 32.114 32.352 -0.238 RESID 14 (K): H 9.251 9.251 8.641 0.610 RESID 15 (Q): N 115.429 115.429 119.006 -3.577 RESID 15 (Q): HA 4.254 4.254 4.088 0.166 RESID 15 (Q): CA 33.152 33.152 59.307 -26.155 RESID 15 (Q): CB 28.193 28.193 28.178 0.015 RESID 15 (Q): H 9.132 9.132 8.673 0.459 RESID 16 (D): N 119.626 119.626 119.620 0.006 RESID 16 (D): HA 4.590 4.590 4.574 0.016 RESID 16 (D): CA 31.105 31.105 56.605 -25.500 RESID 16 (D): CB 42.936 42.936 40.757 2.179 RESID 16 (D): H 7.315 7.315 7.502 -0.187 RESID 17 (L): N 121.081 121.081 121.216 -0.135 RESID 17 (L): HA 4.155 4.155 4.289 -0.134 RESID 17 (L): CA 31.852 31.852 57.562 -25.710 RESID 17 (L): CB 41.200 41.200 41.421 -0.221 RESID 17 (L): H 7.864 7.864 8.101 -0.237 RESID 18 (D): N 120.789 120.789 119.607 1.182 RESID 18 (D): HA 4.412 4.412 4.318 0.094 RESID 18 (D): CA 31.556 31.556 57.695 -26.139 RESID 18 (D): CB 40.492 40.492 40.831 -0.339 RESID 18 (D): H 8.684 8.684 8.636 0.048 RESID 19 (R): N 121.558 121.558 119.231 2.327 RESID 19 (R): HA 4.045 4.045 4.120 -0.075 RESID 19 (R): CA 33.661 33.661 58.875 -25.214 RESID 19 (R): CB 30.150 30.150 30.345 -0.195 RESID 19 (R): H 7.759 7.759 7.420 0.339 RESID 20 (L): N 120.844 120.844 120.661 0.183 RESID 20 (L): HA 4.008 4.008 4.049 -0.041 RESID 20 (L): CA 32.109 32.109 58.032 -25.923 RESID 20 (L): CB 41.200 41.200 41.881 -0.681 RESID 20 (L): H 8.459 8.459 7.654 0.805 RESID 21 (K): N 119.771 119.771 118.217 1.554 RESID 21 (K): HA 3.850 3.850 3.871 -0.021 RESID 21 (K): CA 34.335 34.335 59.598 -25.263 RESID 21 (K): CB 32.986 32.986 32.188 0.798 RESID 21 (K): H 8.531 8.531 8.306 0.225 RESID 22 (R): N 119.843 119.843 117.992 1.851 RESID 22 (R): HA 4.130 4.130 4.109 0.021 RESID 22 (R): CA 33.390 33.390 58.746 -25.357 RESID 22 (R): CB 30.103 30.103 30.350 -0.247 RESID 22 (R): H 7.653 7.653 7.786 -0.133 RESID 23 (V): N 120.992 120.992 120.170 0.822 RESID 23 (V): HA 3.630 3.630 3.710 -0.080 RESID 23 (V): CA 40.891 40.891 65.743 -24.852 RESID 23 (V): CB 31.663 31.663 32.052 -0.389 RESID 23 (V): H 8.443 8.443 7.636 0.807 RESID 24 (I): N 121.095 121.095 119.996 1.099 RESID 24 (I): HA 3.156 3.156 3.420 -0.264 RESID 24 (I): CA 40.235 40.235 64.986 -24.751 RESID 24 (I): CB 38.413 38.413 37.183 1.230 RESID 24 (I): H 8.618 8.618 8.028 0.590 RESID 25 (A): N 122.768 122.768 121.056 1.712 RESID 25 (A): HA 4.172 4.172 4.150 0.022 RESID 25 (A): CA 28.655 28.655 54.438 -25.783 RESID 25 (A): CB 44.275 44.275 18.719 25.556 RESID 25 (A): H 7.795 7.795 7.463 0.332 RESID 26 (L): N 117.435 117.435 118.356 -0.921 RESID 26 (L): HA 4.210 4.210 4.218 -0.008 RESID 26 (L): CA 31.005 31.005 57.073 -26.068 RESID 26 (L): CB 43.345 43.345 42.223 1.122 RESID 26 (L): H 7.489 7.489 7.149 0.340 RESID 27 (K): N 116.796 116.796 117.199 -0.403 RESID 27 (K): HA 4.079 4.079 4.094 -0.015 RESID 27 (K): CA 29.196 29.196 56.641 -27.445 RESID 27 (K): CB 32.049 32.049 32.644 -0.595 RESID 27 (K): H 8.358 8.358 8.193 0.165 RESID 28 (K): N 116.168 116.168 118.109 -1.941 RESID 28 (K): HA 4.108 4.108 4.151 -0.043 RESID 28 (K): CA 30.475 30.475 56.059 -25.584 RESID 28 (K): CB 30.495 30.495 30.874 -0.379 RESID 28 (K): H 8.544 8.544 7.457 1.087 RESID 29 (P): HA 4.146 4.146 4.563 -0.417 RESID 29 (P): CA 37.125 37.125 62.039 -24.915 RESID 29 (P): CB 32.100 32.100 32.152 -0.052 RESID 30 (S): N 116.657 116.657 114.773 1.884 RESID 30 (S): HA 4.971 4.971 4.624 0.347 RESID 30 (S): CA 32.065 32.065 58.145 -26.080 RESID 30 (S): CB 39.086 39.086 63.212 -24.127 RESID 30 (S): H 9.003 9.003 8.230 0.773 RESID 31 (A): N 118.256 118.256 124.197 -5.941 RESID 31 (A): HA 4.773 4.773 4.587 0.186 RESID 31 (A): CA 27.985 27.985 53.172 -25.186 RESID 31 (A): CB 45.505 45.505 17.955 27.550 RESID 31 (A): H 9.031 9.031 8.620 0.411 RESID 32 (S): N 117.751 117.751 115.204 2.547 RESID 32 (S): HA 4.315 4.315 4.678 -0.363 RESID 32 (S): CA 32.525 32.525 57.341 -24.816 RESID 32 (S): CB 38.556 38.556 64.337 -25.781 RESID 32 (S): H 8.737 8.737 8.294 0.443 RESID 33 (D): N 124.239 124.239 126.535 -2.296 RESID 33 (D): HA 4.410 4.410 4.503 -0.093 RESID 33 (D): CA 31.926 31.926 58.225 -26.299 RESID 33 (D): CB 39.580 39.580 40.757 -1.177 RESID 33 (D): H 9.156 9.156 9.102 0.054 RESID 34 (A): N 124.661 124.661 121.115 3.546 RESID 34 (A): HA 4.152 4.152 4.096 0.056 RESID 34 (A): CA 29.705 29.705 55.057 -25.352 RESID 34 (A): CB 44.220 44.220 18.153 26.067 RESID 34 (A): H 8.716 8.716 8.420 0.296 RESID 35 (D): N 121.111 121.111 118.014 3.097 RESID 35 (D): HA 4.362 4.362 4.488 -0.126 RESID 35 (D): CA 31.085 31.085 56.815 -25.730 RESID 35 (D): CB 39.377 39.377 40.738 -1.361 RESID 35 (D): H 7.897 7.897 8.155 -0.258 RESID 36 (W): N 121.306 121.306 121.600 -0.294 RESID 36 (W): HA 3.880 3.880 4.352 -0.472 RESID 36 (W): CA 35.255 35.255 60.690 -25.435 RESID 36 (W): CB 28.515 28.515 29.405 -0.890 RESID 36 (W): H 8.061 8.061 8.804 -0.743 RESID 37 (T): N 122.204 122.204 114.740 7.464 RESID 37 (T): HA 3.975 3.975 3.978 -0.003 RESID 37 (T): CA 41.605 41.605 66.601 -24.996 RESID 37 (T): CB 42.055 42.055 68.197 -26.142 RESID 37 (T): H 8.658 8.658 8.109 0.549 RESID 38 (E): N 122.790 122.790 120.336 2.454 RESID 38 (E): HA 4.240 4.240 4.219 0.021 RESID 38 (E): CA 33.094 33.094 59.182 -26.088 RESID 38 (E): CB 28.775 28.775 29.614 -0.839 RESID 38 (E): H 7.229 7.229 7.595 -0.366 RESID 39 (V): N 118.792 118.792 120.958 -2.166 RESID 39 (V): HA 3.287 3.287 3.709 -0.422 RESID 39 (V): CA 40.331 40.331 65.564 -25.233 RESID 39 (V): CB 30.913 30.913 31.299 -0.386 RESID 39 (V): H 7.392 7.392 7.561 -0.169 RESID 40 (L): N 119.835 119.835 119.293 0.542 RESID 40 (L): HA 4.048 4.048 4.282 -0.234 RESID 40 (L): CA 32.754 32.754 56.983 -24.229 RESID 40 (L): CB 42.150 42.150 41.994 0.156 RESID 40 (L): H 8.305 8.305 8.643 -0.338 RESID 41 (R): N 123.317 123.317 118.654 4.663 RESID 41 (R): HA 4.059 4.059 4.093 -0.034 RESID 41 (R): CA 33.613 33.613 58.944 -25.331 RESID 41 (R): CB 30.288 30.288 30.120 0.168 RESID 41 (R): H 8.132 8.132 7.756 0.376 RESID 42 (L): N 119.831 119.831 118.478 1.353 RESID 42 (L): HA 4.123 4.123 4.273 -0.150 RESID 42 (L): CA 30.690 30.690 56.944 -26.254 RESID 42 (L): CB 42.780 42.780 42.441 0.339 RESID 42 (L): H 7.627 7.627 7.457 0.170 RESID 43 (L): N 121.439 121.439 119.489 1.950 RESID 43 (L): HA 3.870 3.870 4.093 -0.223 RESID 43 (L): CA 31.635 31.635 56.368 -24.733 RESID 43 (L): CB 43.324 43.324 41.729 1.595 RESID 43 (L): H 8.476 8.476 7.650 0.826 RESID 44 (A): N 118.277 118.277 123.011 -4.734 RESID 44 (A): HA 3.921 3.921 3.931 -0.010 RESID 44 (A): CA 26.718 26.718 55.010 -28.292 RESID 44 (A): CB 42.811 42.811 17.982 24.829 RESID 44 (A): H 7.871 7.871 8.391 -0.520 RESID 45 (K): N 122.047 122.047 118.582 3.465 RESID 45 (K): HA 4.386 4.386 4.034 0.352 RESID 45 (K): CA 28.835 28.835 58.651 -29.816 RESID 45 (K): CB 34.092 34.092 32.462 1.630 RESID 45 (K): H 8.864 8.864 7.545 1.319 RESID 46 (E): N 110.362 110.362 116.412 -6.050 RESID 46 (E): HA 3.900 3.900 4.418 -0.518 RESID 46 (E): CA 32.245 32.245 55.139 -22.894 RESID 46 (E): CB 29.406 29.406 28.831 0.575 RESID 46 (E): H 8.780 8.780 7.885 0.895 RESID 47 (G): N 112.932 112.932 108.723 4.209 RESID 47 (G): CA 45.100 45.100 45.918 -0.818 RESID 47 (G): H 8.877 8.877 7.961 0.916 N HA C CA CB H RESID 3 (L): 2.800 -0.183 ----- -25.274 -0.285 0.280 RESID 4 (G): 0.125 ----- ----- -0.161 ----- -0.284 RESID 5 (S): 0.171 0.019 ----- -26.174 -27.012 0.200 RESID 6 (V): -2.759 -0.080 ----- -25.800 0.580 -0.202 RESID 7 (A): 0.240 -0.119 ----- -25.744 25.684 0.228 RESID 8 (K): 1.042 0.294 ----- -26.803 0.878 -0.018 RESID 9 (K): 3.478 0.023 ----- -25.906 1.091 -0.015 RESID 10 (I): 3.549 0.020 ----- -26.829 -1.373 1.028 RESID 11 (T): -0.750 0.049 ----- -26.951 -23.938 0.211 RESID 12 (W): -0.945 0.019 ----- -27.184 -0.797 0.894 RESID 13 (R): 0.396 0.005 ----- -26.379 -0.599 0.688 RESID 14 (K): 4.262 0.059 ----- -24.674 -0.238 0.610 RESID 15 (Q): -3.577 0.166 ----- -26.155 0.015 0.459 RESID 16 (D): 0.006 0.016 ----- -25.500 2.179 -0.187 RESID 17 (L): -0.135 -0.134 ----- -25.710 -0.221 -0.237 RESID 18 (D): 1.182 0.094 ----- -26.139 -0.339 0.048 RESID 19 (R): 2.327 -0.075 ----- -25.214 -0.195 0.339 RESID 20 (L): 0.183 -0.041 ----- -25.923 -0.681 0.805 RESID 21 (K): 1.554 -0.021 ----- -25.263 0.798 0.225 RESID 22 (R): 1.851 0.021 ----- -25.357 -0.247 -0.133 RESID 23 (V): 0.822 -0.080 ----- -24.852 -0.389 0.807 RESID 24 (I): 1.099 -0.264 ----- -24.751 1.230 0.590 RESID 25 (A): 1.712 0.022 ----- -25.783 25.556 0.332 RESID 26 (L): -0.921 -0.008 ----- -26.068 1.122 0.340 RESID 27 (K): -0.403 -0.015 ----- -27.445 -0.595 0.165 RESID 28 (K): -1.941 -0.043 ----- -25.584 -0.379 1.087 RESID 29 (P): ----- -0.417 ----- -24.915 -0.052 ----- RESID 30 (S): 1.884 0.347 ----- -26.080 -24.127 0.773 RESID 31 (A): -5.941 0.186 ----- -25.186 27.550 0.411 RESID 32 (S): 2.547 -0.363 ----- -24.816 -25.781 0.443 RESID 33 (D): -2.296 -0.093 ----- -26.299 -1.177 0.054 RESID 34 (A): 3.546 0.056 ----- -25.352 26.067 0.296 RESID 35 (D): 3.097 -0.126 ----- -25.730 -1.361 -0.258 RESID 36 (W): -0.294 -0.472 ----- -25.435 -0.890 -0.743 RESID 37 (T): 7.464 -0.003 ----- -24.996 -26.142 0.549 RESID 38 (E): 2.454 0.021 ----- -26.088 -0.839 -0.366 RESID 39 (V): -2.166 -0.422 ----- -25.233 -0.386 -0.169 RESID 40 (L): 0.542 -0.234 ----- -24.229 0.156 -0.338 RESID 41 (R): 4.663 -0.034 ----- -25.331 0.168 0.376 RESID 42 (L): 1.353 -0.150 ----- -26.254 0.339 0.170 RESID 43 (L): 1.950 -0.223 ----- -24.733 1.595 0.826 RESID 44 (A): -4.734 -0.010 ----- -28.292 24.829 -0.520 RESID 45 (K): 3.465 0.352 ----- -29.816 1.630 1.319 RESID 46 (E): -6.050 -0.518 ----- -22.894 0.575 0.895 RESID 47 (G): 4.209 ----- ----- -0.818 ----- 0.916 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 44 Average Difference: -0.706 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 46 Average Difference: 0.056 +/- 0.187 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: 25.237 ppm Count: 46 Average Difference: 24.682 +/- 5.326 ppm DATA CS_STAT_INFO CB RMS: 12.272 ppm Count: 44 Average Difference: -0.093 +/- 12.413 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 44 Average Difference: -0.293 +/- 0.472 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.514 -0.048 RESID 2 (P): CA 37.135 37.135 62.317 -25.182 RESID 2 (P): CB 32.410 32.410 32.411 -0.001 RESID 3 (L): N 123.217 123.217 118.142 5.075 RESID 3 (L): HA 4.336 4.336 4.128 0.208 RESID 3 (L): CA 29.405 29.405 54.431 -25.026 RESID 3 (L): CB 42.450 42.450 41.289 1.161 RESID 3 (L): H 8.523 8.523 8.106 0.417 RESID 4 (G): N 110.431 110.431 109.566 0.865 RESID 4 (G): CA 45.314 45.314 44.634 0.680 RESID 4 (G): H 8.399 8.399 8.272 0.127 RESID 5 (S): N 116.309 116.309 116.463 -0.154 RESID 5 (S): HA 4.460 4.460 4.486 -0.026 RESID 5 (S): CA 32.148 32.148 58.228 -26.080 RESID 5 (S): CB 38.011 38.011 63.833 -25.822 RESID 5 (S): H 8.169 8.169 8.570 -0.401 RESID 6 (V): N 122.407 122.407 121.190 1.217 RESID 6 (V): HA 4.123 4.123 3.812 0.311 RESID 6 (V): CA 36.145 36.145 63.094 -26.949 RESID 6 (V): CB 32.794 32.794 31.082 1.712 RESID 6 (V): H 8.138 8.138 7.890 0.248 RESID 7 (A): N 128.473 128.473 127.826 0.647 RESID 7 (A): HA 4.285 4.285 4.463 -0.178 RESID 7 (A): CA 26.375 26.375 52.025 -25.649 RESID 7 (A): CB 45.395 45.395 19.488 25.907 RESID 7 (A): H 8.311 8.311 8.246 0.065 RESID 8 (K): N 121.756 121.756 118.381 3.375 RESID 8 (K): HA 4.257 4.257 4.512 -0.255 RESID 8 (K): CA 30.073 30.073 55.730 -25.657 RESID 8 (K): CB 33.210 33.210 33.691 -0.482 RESID 8 (K): H 8.224 8.224 7.657 0.567 RESID 9 (K): N 124.006 124.006 120.637 3.369 RESID 9 (K): HA 4.307 4.307 4.546 -0.239 RESID 9 (K): CA 30.071 30.071 55.608 -25.537 RESID 9 (K): CB 33.265 33.265 32.774 0.491 RESID 9 (K): H 8.286 8.286 8.428 -0.142 RESID 10 (I): N 125.481 125.481 120.863 4.618 RESID 10 (I): HA 4.108 4.108 4.111 -0.003 RESID 10 (I): CA 33.853 33.853 60.551 -26.698 RESID 10 (I): CB 38.394 38.394 39.588 -1.194 RESID 10 (I): H 8.348 8.348 7.654 0.694 RESID 11 (T): N 122.767 122.767 123.346 -0.579 RESID 11 (T): HA 4.479 4.479 4.347 0.132 RESID 11 (T): CA 35.156 35.156 62.167 -27.011 RESID 11 (T): CB 44.249 44.249 68.975 -24.726 RESID 11 (T): H 8.492 8.492 8.350 0.142 RESID 12 (W): N 127.919 127.919 128.302 -0.383 RESID 12 (W): HA 4.432 4.432 4.656 -0.224 RESID 12 (W): CA 30.705 30.705 56.697 -25.992 RESID 12 (W): CB 28.330 28.330 29.748 -1.419 RESID 12 (W): H 9.037 9.037 8.701 0.336 RESID 13 (R): N 125.359 125.359 124.893 0.466 RESID 13 (R): HA 4.634 4.634 4.635 -0.001 RESID 13 (R): CA 28.685 28.685 55.160 -26.475 RESID 13 (R): CB 32.066 32.066 32.174 -0.108 RESID 13 (R): H 9.039 9.039 8.470 0.569 RESID 14 (K): N 126.125 126.125 121.737 4.388 RESID 14 (K): HA 4.008 4.008 3.956 0.052 RESID 14 (K): CA 34.875 34.875 59.297 -24.422 RESID 14 (K): CB 32.114 32.114 32.415 -0.301 RESID 14 (K): H 9.251 9.251 8.641 0.610 RESID 15 (Q): N 115.429 115.429 119.942 -4.513 RESID 15 (Q): HA 4.254 4.254 4.136 0.118 RESID 15 (Q): CA 33.152 33.152 59.220 -26.068 RESID 15 (Q): CB 28.193 28.193 28.105 0.088 RESID 15 (Q): H 9.132 9.132 8.496 0.636 RESID 16 (D): N 119.626 119.626 119.459 0.167 RESID 16 (D): HA 4.590 4.590 4.409 0.181 RESID 16 (D): CA 31.105 31.105 57.559 -26.454 RESID 16 (D): CB 42.936 42.936 40.091 2.845 RESID 16 (D): H 7.315 7.315 8.564 -1.249 RESID 17 (L): N 121.081 121.081 119.239 1.842 RESID 17 (L): HA 4.155 4.155 4.282 -0.127 RESID 17 (L): CA 31.852 31.852 57.459 -25.607 RESID 17 (L): CB 41.200 41.200 41.357 -0.157 RESID 17 (L): H 7.864 7.864 7.822 0.042 RESID 18 (D): N 120.789 120.789 118.758 2.031 RESID 18 (D): HA 4.412 4.412 4.358 0.054 RESID 18 (D): CA 31.556 31.556 57.736 -26.180 RESID 18 (D): CB 40.492 40.492 40.953 -0.460 RESID 18 (D): H 8.684 8.684 8.153 0.531 RESID 19 (R): N 121.558 121.558 119.182 2.376 RESID 19 (R): HA 4.045 4.045 4.209 -0.164 RESID 19 (R): CA 33.661 33.661 58.590 -24.929 RESID 19 (R): CB 30.150 30.150 30.361 -0.211 RESID 19 (R): H 7.759 7.759 7.491 0.268 RESID 20 (L): N 120.844 120.844 120.978 -0.134 RESID 20 (L): HA 4.008 4.008 4.161 -0.153 RESID 20 (L): CA 32.109 32.109 57.980 -25.872 RESID 20 (L): CB 41.200 41.200 42.119 -0.919 RESID 20 (L): H 8.459 8.459 7.534 0.925 RESID 21 (K): N 119.771 119.771 118.087 1.684 RESID 21 (K): HA 3.850 3.850 3.882 -0.032 RESID 21 (K): CA 34.335 34.335 59.382 -25.047 RESID 21 (K): CB 32.986 32.986 31.726 1.260 RESID 21 (K): H 8.531 8.531 8.696 -0.165 RESID 22 (R): N 119.843 119.843 118.386 1.457 RESID 22 (R): HA 4.130 4.130 4.172 -0.042 RESID 22 (R): CA 33.390 33.390 58.571 -25.181 RESID 22 (R): CB 30.103 30.103 29.912 0.191 RESID 22 (R): H 7.653 7.653 7.672 -0.019 RESID 23 (V): N 120.992 120.992 120.442 0.550 RESID 23 (V): HA 3.630 3.630 3.822 -0.192 RESID 23 (V): CA 40.891 40.891 65.379 -24.488 RESID 23 (V): CB 31.663 31.663 31.627 0.036 RESID 23 (V): H 8.443 8.443 7.844 0.599 RESID 24 (I): N 121.095 121.095 120.258 0.837 RESID 24 (I): HA 3.156 3.156 3.421 -0.265 RESID 24 (I): CA 40.235 40.235 65.336 -25.101 RESID 24 (I): CB 38.413 38.413 36.961 1.452 RESID 24 (I): H 8.618 8.618 8.127 0.491 RESID 25 (A): N 122.768 122.768 121.252 1.516 RESID 25 (A): HA 4.172 4.172 4.166 0.006 RESID 25 (A): CA 28.655 28.655 54.532 -25.877 RESID 25 (A): CB 44.275 44.275 18.731 25.544 RESID 25 (A): H 7.795 7.795 7.436 0.359 RESID 26 (L): N 117.435 117.435 118.909 -1.474 RESID 26 (L): HA 4.210 4.210 4.299 -0.089 RESID 26 (L): CA 31.005 31.005 56.679 -25.674 RESID 26 (L): CB 43.345 43.345 42.022 1.323 RESID 26 (L): H 7.489 7.489 7.265 0.224 RESID 27 (K): N 116.796 116.796 118.440 -1.644 RESID 27 (K): HA 4.079 4.079 4.224 -0.145 RESID 27 (K): CA 29.196 29.196 55.912 -26.716 RESID 27 (K): CB 32.049 32.049 33.760 -1.711 RESID 27 (K): H 8.358 8.358 8.252 0.106 RESID 28 (K): N 116.168 116.168 119.135 -2.967 RESID 28 (K): HA 4.108 4.108 4.113 -0.005 RESID 28 (K): CA 30.475 30.475 56.032 -25.557 RESID 28 (K): CB 30.495 30.495 30.342 0.153 RESID 28 (K): H 8.544 8.544 7.562 0.982 RESID 29 (P): HA 4.146 4.146 4.338 -0.193 RESID 29 (P): CA 37.125 37.125 62.501 -25.376 RESID 29 (P): CB 32.100 32.100 32.016 0.084 RESID 30 (S): N 116.657 116.657 115.097 1.560 RESID 30 (S): HA 4.971 4.971 4.556 0.415 RESID 30 (S): CA 32.065 32.065 57.337 -25.273 RESID 30 (S): CB 39.086 39.086 63.284 -24.198 RESID 30 (S): H 9.003 9.003 8.173 0.830 RESID 31 (A): N 118.256 118.256 123.111 -4.855 RESID 31 (A): HA 4.773 4.773 4.648 0.125 RESID 31 (A): CA 27.985 27.985 52.982 -24.997 RESID 31 (A): CB 45.505 45.505 18.554 26.951 RESID 31 (A): H 9.031 9.031 8.096 0.935 RESID 32 (S): N 117.751 117.751 115.305 2.446 RESID 32 (S): HA 4.315 4.315 4.733 -0.418 RESID 32 (S): CA 32.525 32.525 57.457 -24.932 RESID 32 (S): CB 38.556 38.556 64.304 -25.748 RESID 32 (S): H 8.737 8.737 8.231 0.506 RESID 33 (D): N 124.239 124.239 127.145 -2.906 RESID 33 (D): HA 4.410 4.410 4.448 -0.038 RESID 33 (D): CA 31.926 31.926 57.950 -26.024 RESID 33 (D): CB 39.580 39.580 40.818 -1.238 RESID 33 (D): H 9.156 9.156 9.066 0.090 RESID 34 (A): N 124.661 124.661 121.333 3.328 RESID 34 (A): HA 4.152 4.152 4.217 -0.065 RESID 34 (A): CA 29.705 29.705 54.856 -25.151 RESID 34 (A): CB 44.220 44.220 18.484 25.736 RESID 34 (A): H 8.716 8.716 7.842 0.874 RESID 35 (D): N 121.111 121.111 119.508 1.603 RESID 35 (D): HA 4.362 4.362 4.407 -0.045 RESID 35 (D): CA 31.085 31.085 56.933 -25.848 RESID 35 (D): CB 39.377 39.377 40.493 -1.117 RESID 35 (D): H 7.897 7.897 8.332 -0.435 RESID 36 (W): N 121.306 121.306 120.538 0.768 RESID 36 (W): HA 3.880 3.880 4.454 -0.574 RESID 36 (W): CA 35.255 35.255 61.414 -26.159 RESID 36 (W): CB 28.515 28.515 29.520 -1.005 RESID 36 (W): H 8.061 8.061 8.822 -0.761 RESID 37 (T): N 122.204 122.204 114.936 7.268 RESID 37 (T): HA 3.975 3.975 3.880 0.095 RESID 37 (T): CA 41.605 41.605 67.086 -25.481 RESID 37 (T): CB 42.055 42.055 68.296 -26.241 RESID 37 (T): H 8.658 8.658 7.571 1.087 RESID 38 (E): N 122.790 122.790 121.192 1.598 RESID 38 (E): HA 4.240 4.240 4.047 0.193 RESID 38 (E): CA 33.094 33.094 59.227 -26.133 RESID 38 (E): CB 28.775 28.775 29.503 -0.728 RESID 38 (E): H 7.229 7.229 7.663 -0.434 RESID 39 (V): N 118.792 118.792 119.660 -0.868 RESID 39 (V): HA 3.287 3.287 3.730 -0.443 RESID 39 (V): CA 40.331 40.331 66.431 -26.100 RESID 39 (V): CB 30.913 30.913 31.976 -1.063 RESID 39 (V): H 7.392 7.392 7.436 -0.044 RESID 40 (L): N 119.835 119.835 119.761 0.074 RESID 40 (L): HA 4.048 4.048 4.251 -0.203 RESID 40 (L): CA 32.754 32.754 57.252 -24.498 RESID 40 (L): CB 42.150 42.150 41.953 0.197 RESID 40 (L): H 8.305 8.305 8.745 -0.440 RESID 41 (R): N 123.317 123.317 117.866 5.451 RESID 41 (R): HA 4.059 4.059 4.084 -0.025 RESID 41 (R): CA 33.613 33.613 59.017 -25.404 RESID 41 (R): CB 30.288 30.288 30.044 0.243 RESID 41 (R): H 8.132 8.132 7.766 0.366 RESID 42 (L): N 119.831 119.831 118.789 1.042 RESID 42 (L): HA 4.123 4.123 4.310 -0.187 RESID 42 (L): CA 30.690 30.690 57.290 -26.600 RESID 42 (L): CB 42.780 42.780 42.716 0.064 RESID 42 (L): H 7.627 7.627 7.468 0.159 RESID 43 (L): N 121.439 121.439 119.969 1.470 RESID 43 (L): HA 3.870 3.870 4.074 -0.204 RESID 43 (L): CA 31.635 31.635 56.662 -25.027 RESID 43 (L): CB 43.324 43.324 41.674 1.650 RESID 43 (L): H 8.476 8.476 7.597 0.879 RESID 44 (A): N 118.277 118.277 123.031 -4.754 RESID 44 (A): HA 3.921 3.921 3.942 -0.021 RESID 44 (A): CA 26.718 26.718 55.053 -28.335 RESID 44 (A): CB 42.811 42.811 17.996 24.815 RESID 44 (A): H 7.871 7.871 8.398 -0.527 RESID 45 (K): N 122.047 122.047 118.844 3.203 RESID 45 (K): HA 4.386 4.386 4.038 0.348 RESID 45 (K): CA 28.835 28.835 58.710 -29.875 RESID 45 (K): CB 34.092 34.092 32.548 1.544 RESID 45 (K): H 8.864 8.864 7.567 1.297 RESID 46 (E): N 110.362 110.362 117.257 -6.895 RESID 46 (E): HA 3.900 3.900 4.393 -0.493 RESID 46 (E): CA 32.245 32.245 55.596 -23.351 RESID 46 (E): CB 29.406 29.406 29.701 -0.295 RESID 46 (E): H 8.780 8.780 7.884 0.896 RESID 47 (G): N 112.932 112.932 109.038 3.894 RESID 47 (G): CA 45.100 45.100 45.816 -0.716 RESID 47 (G): H 8.877 8.877 7.896 0.981 N HA C CA CB H RESID 3 (L): 5.075 0.208 ----- -25.026 1.161 0.417 RESID 4 (G): 0.865 ----- ----- 0.680 ----- 0.127 RESID 5 (S): -0.154 -0.026 ----- -26.080 -25.822 -0.401 RESID 6 (V): 1.217 0.311 ----- -26.949 1.712 0.248 RESID 7 (A): 0.647 -0.178 ----- -25.649 25.907 0.065 RESID 8 (K): 3.375 -0.255 ----- -25.657 -0.482 0.567 RESID 9 (K): 3.369 -0.239 ----- -25.537 0.491 -0.142 RESID 10 (I): 4.618 -0.003 ----- -26.698 -1.194 0.694 RESID 11 (T): -0.579 0.132 ----- -27.011 -24.726 0.142 RESID 12 (W): -0.383 -0.224 ----- -25.992 -1.419 0.336 RESID 13 (R): 0.466 -0.001 ----- -26.475 -0.108 0.569 RESID 14 (K): 4.388 0.052 ----- -24.422 -0.301 0.610 RESID 15 (Q): -4.513 0.118 ----- -26.068 0.088 0.636 RESID 16 (D): 0.167 0.181 ----- -26.454 2.845 -1.249 RESID 17 (L): 1.842 -0.127 ----- -25.607 -0.157 0.042 RESID 18 (D): 2.031 0.054 ----- -26.180 -0.460 0.531 RESID 19 (R): 2.376 -0.164 ----- -24.929 -0.211 0.268 RESID 20 (L): -0.134 -0.153 ----- -25.872 -0.919 0.925 RESID 21 (K): 1.684 -0.032 ----- -25.047 1.260 -0.165 RESID 22 (R): 1.457 -0.042 ----- -25.181 0.191 -0.019 RESID 23 (V): 0.550 -0.192 ----- -24.488 0.036 0.599 RESID 24 (I): 0.837 -0.265 ----- -25.101 1.452 0.491 RESID 25 (A): 1.516 0.006 ----- -25.877 25.544 0.359 RESID 26 (L): -1.474 -0.089 ----- -25.674 1.323 0.224 RESID 27 (K): -1.644 -0.145 ----- -26.716 -1.711 0.106 RESID 28 (K): -2.967 -0.005 ----- -25.557 0.153 0.982 RESID 29 (P): ----- -0.193 ----- -25.376 0.084 ----- RESID 30 (S): 1.560 0.415 ----- -25.273 -24.198 0.830 RESID 31 (A): -4.855 0.125 ----- -24.997 26.951 0.935 RESID 32 (S): 2.446 -0.418 ----- -24.932 -25.748 0.506 RESID 33 (D): -2.906 -0.038 ----- -26.024 -1.238 0.090 RESID 34 (A): 3.328 -0.065 ----- -25.151 25.736 0.874 RESID 35 (D): 1.603 -0.045 ----- -25.848 -1.117 -0.435 RESID 36 (W): 0.768 -0.574 ----- -26.159 -1.005 -0.761 RESID 37 (T): 7.268 0.095 ----- -25.481 -26.241 1.087 RESID 38 (E): 1.598 0.193 ----- -26.133 -0.728 -0.434 RESID 39 (V): -0.868 -0.443 ----- -26.100 -1.063 -0.044 RESID 40 (L): 0.074 -0.203 ----- -24.498 0.197 -0.440 RESID 41 (R): 5.451 -0.025 ----- -25.404 0.243 0.366 RESID 42 (L): 1.042 -0.187 ----- -26.600 0.064 0.159 RESID 43 (L): 1.470 -0.204 ----- -25.027 1.650 0.879 RESID 44 (A): -4.754 -0.021 ----- -28.335 24.815 -0.527 RESID 45 (K): 3.203 0.348 ----- -29.875 1.544 1.297 RESID 46 (E): -6.895 -0.493 ----- -23.351 -0.295 0.896 RESID 47 (G): 3.894 ----- ----- -0.716 ----- 0.981 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 44 Average Difference: -0.865 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 46 Average Difference: 0.073 +/- 0.208 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: 25.227 ppm Count: 46 Average Difference: 24.653 +/- 5.411 ppm DATA CS_STAT_INFO CB RMS: 12.229 ppm Count: 44 Average Difference: -0.098 +/- 12.370 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 44 Average Difference: -0.300 +/- 0.542 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.509 -0.043 RESID 2 (P): CA 37.135 37.135 62.859 -25.724 RESID 2 (P): CB 32.410 32.410 32.264 0.146 RESID 3 (L): N 123.217 123.217 118.574 4.643 RESID 3 (L): HA 4.336 4.336 4.608 -0.272 RESID 3 (L): CA 29.405 29.405 54.783 -25.378 RESID 3 (L): CB 42.450 42.450 43.006 -0.556 RESID 3 (L): H 8.523 8.523 8.394 0.129 RESID 4 (G): N 110.431 110.431 112.322 -1.891 RESID 4 (G): CA 45.314 45.314 44.726 0.588 RESID 4 (G): H 8.399 8.399 8.363 0.036 RESID 5 (S): N 116.309 116.309 116.510 -0.201 RESID 5 (S): HA 4.460 4.460 4.126 0.334 RESID 5 (S): CA 32.148 32.148 58.023 -25.875 RESID 5 (S): CB 38.011 38.011 63.024 -25.013 RESID 5 (S): H 8.169 8.169 8.333 -0.164 RESID 6 (V): N 122.407 122.407 120.235 2.172 RESID 6 (V): HA 4.123 4.123 4.128 -0.005 RESID 6 (V): CA 36.145 36.145 62.236 -26.091 RESID 6 (V): CB 32.794 32.794 32.684 0.110 RESID 6 (V): H 8.138 8.138 7.690 0.448 RESID 7 (A): N 128.473 128.473 129.727 -1.254 RESID 7 (A): HA 4.285 4.285 4.331 -0.046 RESID 7 (A): CA 26.375 26.375 51.703 -25.328 RESID 7 (A): CB 45.395 45.395 17.496 27.899 RESID 7 (A): H 8.311 8.311 8.357 -0.046 RESID 8 (K): N 121.756 121.756 121.775 -0.019 RESID 8 (K): HA 4.257 4.257 4.154 0.103 RESID 8 (K): CA 30.073 30.073 56.992 -26.919 RESID 8 (K): CB 33.210 33.210 33.110 0.100 RESID 8 (K): H 8.224 8.224 7.869 0.355 RESID 9 (K): N 124.006 124.006 119.815 4.191 RESID 9 (K): HA 4.307 4.307 4.301 0.006 RESID 9 (K): CA 30.071 30.071 56.235 -26.164 RESID 9 (K): CB 33.265 33.265 31.841 1.424 RESID 9 (K): H 8.286 8.286 8.575 -0.289 RESID 10 (I): N 125.481 125.481 121.522 3.959 RESID 10 (I): HA 4.108 4.108 4.176 -0.068 RESID 10 (I): CA 33.853 33.853 60.594 -26.741 RESID 10 (I): CB 38.394 38.394 39.950 -1.556 RESID 10 (I): H 8.348 8.348 7.561 0.787 RESID 11 (T): N 122.767 122.767 124.462 -1.695 RESID 11 (T): HA 4.479 4.479 4.432 0.047 RESID 11 (T): CA 35.156 35.156 61.984 -26.828 RESID 11 (T): CB 44.249 44.249 68.687 -24.438 RESID 11 (T): H 8.492 8.492 8.380 0.112 RESID 12 (W): N 127.919 127.919 128.628 -0.709 RESID 12 (W): HA 4.432 4.432 4.484 -0.052 RESID 12 (W): CA 30.705 30.705 57.600 -26.895 RESID 12 (W): CB 28.330 28.330 29.174 -0.844 RESID 12 (W): H 9.037 9.037 8.426 0.611 RESID 13 (R): N 125.359 125.359 123.726 1.633 RESID 13 (R): HA 4.634 4.634 4.557 0.077 RESID 13 (R): CA 28.685 28.685 54.629 -25.944 RESID 13 (R): CB 32.066 32.066 31.664 0.402 RESID 13 (R): H 9.039 9.039 8.191 0.848 RESID 14 (K): N 126.125 126.125 122.353 3.772 RESID 14 (K): HA 4.008 4.008 3.990 0.018 RESID 14 (K): CA 34.875 34.875 60.346 -25.471 RESID 14 (K): CB 32.114 32.114 32.218 -0.104 RESID 14 (K): H 9.251 9.251 8.860 0.391 RESID 15 (Q): N 115.429 115.429 116.403 -0.974 RESID 15 (Q): HA 4.254 4.254 4.101 0.153 RESID 15 (Q): CA 33.152 33.152 58.727 -25.575 RESID 15 (Q): CB 28.193 28.193 27.924 0.269 RESID 15 (Q): H 9.132 9.132 8.549 0.583 RESID 16 (D): N 119.626 119.626 121.040 -1.414 RESID 16 (D): HA 4.590 4.590 4.458 0.132 RESID 16 (D): CA 31.105 31.105 57.752 -26.647 RESID 16 (D): CB 42.936 42.936 40.516 2.420 RESID 16 (D): H 7.315 7.315 8.030 -0.715 RESID 17 (L): N 121.081 121.081 120.300 0.781 RESID 17 (L): HA 4.155 4.155 4.043 0.112 RESID 17 (L): CA 31.852 31.852 58.084 -26.232 RESID 17 (L): CB 41.200 41.200 42.086 -0.886 RESID 17 (L): H 7.864 7.864 7.747 0.117 RESID 18 (D): N 120.789 120.789 118.578 2.211 RESID 18 (D): HA 4.412 4.412 4.309 0.103 RESID 18 (D): CA 31.556 31.556 57.960 -26.404 RESID 18 (D): CB 40.492 40.492 40.860 -0.368 RESID 18 (D): H 8.684 8.684 8.038 0.646 RESID 19 (R): N 121.558 121.558 118.472 3.086 RESID 19 (R): HA 4.045 4.045 4.219 -0.174 RESID 19 (R): CA 33.661 33.661 58.497 -24.836 RESID 19 (R): CB 30.150 30.150 29.900 0.250 RESID 19 (R): H 7.759 7.759 7.471 0.288 RESID 20 (L): N 120.844 120.844 119.875 0.969 RESID 20 (L): HA 4.008 4.008 4.327 -0.319 RESID 20 (L): CA 32.109 32.109 56.936 -24.827 RESID 20 (L): CB 41.200 41.200 41.844 -0.644 RESID 20 (L): H 8.459 8.459 7.604 0.855 RESID 21 (K): N 119.771 119.771 120.610 -0.839 RESID 21 (K): HA 3.850 3.850 3.933 -0.083 RESID 21 (K): CA 34.335 34.335 59.849 -25.514 RESID 21 (K): CB 32.986 32.986 32.357 0.629 RESID 21 (K): H 8.531 8.531 8.605 -0.074 RESID 22 (R): N 119.843 119.843 117.786 2.057 RESID 22 (R): HA 4.130 4.130 4.082 0.048 RESID 22 (R): CA 33.390 33.390 58.863 -25.473 RESID 22 (R): CB 30.103 30.103 29.445 0.658 RESID 22 (R): H 7.653 7.653 7.693 -0.040 RESID 23 (V): N 120.992 120.992 119.932 1.060 RESID 23 (V): HA 3.630 3.630 3.806 -0.176 RESID 23 (V): CA 40.891 40.891 64.792 -23.901 RESID 23 (V): CB 31.663 31.663 31.227 0.436 RESID 23 (V): H 8.443 8.443 7.356 1.087 RESID 24 (I): N 121.095 121.095 120.297 0.798 RESID 24 (I): HA 3.156 3.156 3.399 -0.243 RESID 24 (I): CA 40.235 40.235 65.269 -25.034 RESID 24 (I): CB 38.413 38.413 37.057 1.356 RESID 24 (I): H 8.618 8.618 7.798 0.820 RESID 25 (A): N 122.768 122.768 121.185 1.583 RESID 25 (A): HA 4.172 4.172 4.160 0.012 RESID 25 (A): CA 28.655 28.655 54.509 -25.854 RESID 25 (A): CB 44.275 44.275 18.657 25.618 RESID 25 (A): H 7.795 7.795 7.666 0.129 RESID 26 (L): N 117.435 117.435 118.033 -0.598 RESID 26 (L): HA 4.210 4.210 4.242 -0.032 RESID 26 (L): CA 31.005 31.005 57.215 -26.210 RESID 26 (L): CB 43.345 43.345 42.504 0.841 RESID 26 (L): H 7.489 7.489 7.154 0.335 RESID 27 (K): N 116.796 116.796 115.978 0.818 RESID 27 (K): HA 4.079 4.079 4.109 -0.030 RESID 27 (K): CA 29.196 29.196 56.927 -27.731 RESID 27 (K): CB 32.049 32.049 32.826 -0.777 RESID 27 (K): H 8.358 8.358 8.227 0.131 RESID 28 (K): N 116.168 116.168 118.089 -1.921 RESID 28 (K): HA 4.108 4.108 4.115 -0.007 RESID 28 (K): CA 30.475 30.475 56.019 -25.544 RESID 28 (K): CB 30.495 30.495 30.087 0.408 RESID 28 (K): H 8.544 8.544 7.495 1.049 RESID 29 (P): HA 4.146 4.146 4.354 -0.208 RESID 29 (P): CA 37.125 37.125 62.592 -25.467 RESID 29 (P): CB 32.100 32.100 32.304 -0.204 RESID 30 (S): N 116.657 116.657 114.793 1.864 RESID 30 (S): HA 4.971 4.971 4.578 0.393 RESID 30 (S): CA 32.065 32.065 58.044 -25.979 RESID 30 (S): CB 39.086 39.086 63.624 -24.538 RESID 30 (S): H 9.003 9.003 8.246 0.757 RESID 31 (A): N 118.256 118.256 124.242 -5.986 RESID 31 (A): HA 4.773 4.773 4.596 0.177 RESID 31 (A): CA 27.985 27.985 53.166 -25.180 RESID 31 (A): CB 45.505 45.505 18.295 27.210 RESID 31 (A): H 9.031 9.031 8.105 0.926 RESID 32 (S): N 117.751 117.751 116.718 1.033 RESID 32 (S): HA 4.315 4.315 4.930 -0.615 RESID 32 (S): CA 32.525 32.525 56.669 -24.144 RESID 32 (S): CB 38.556 38.556 64.014 -25.458 RESID 32 (S): H 8.737 8.737 7.925 0.812 RESID 33 (D): N 124.239 124.239 126.895 -2.656 RESID 33 (D): HA 4.410 4.410 4.454 -0.044 RESID 33 (D): CA 31.926 31.926 56.975 -25.049 RESID 33 (D): CB 39.580 39.580 40.574 -0.994 RESID 33 (D): H 9.156 9.156 8.968 0.188 RESID 34 (A): N 124.661 124.661 121.139 3.522 RESID 34 (A): HA 4.152 4.152 4.245 -0.093 RESID 34 (A): CA 29.705 29.705 53.963 -24.258 RESID 34 (A): CB 44.220 44.220 19.290 24.930 RESID 34 (A): H 8.716 8.716 7.637 1.079 RESID 35 (D): N 121.111 121.111 120.613 0.498 RESID 35 (D): HA 4.362 4.362 4.476 -0.114 RESID 35 (D): CA 31.085 31.085 57.404 -26.319 RESID 35 (D): CB 39.377 39.377 40.730 -1.353 RESID 35 (D): H 7.897 7.897 7.559 0.338 RESID 36 (W): N 121.306 121.306 120.108 1.198 RESID 36 (W): HA 3.880 3.880 4.308 -0.428 RESID 36 (W): CA 35.255 35.255 61.368 -26.113 RESID 36 (W): CB 28.515 28.515 29.162 -0.647 RESID 36 (W): H 8.061 8.061 8.572 -0.511 RESID 37 (T): N 122.204 122.204 115.708 6.496 RESID 37 (T): HA 3.975 3.975 3.869 0.106 RESID 37 (T): CA 41.605 41.605 67.253 -25.648 RESID 37 (T): CB 42.055 42.055 68.318 -26.263 RESID 37 (T): H 8.658 8.658 7.790 0.868 RESID 38 (E): N 122.790 122.790 120.867 1.923 RESID 38 (E): HA 4.240 4.240 4.088 0.152 RESID 38 (E): CA 33.094 33.094 59.547 -26.453 RESID 38 (E): CB 28.775 28.775 29.211 -0.436 RESID 38 (E): H 7.229 7.229 7.716 -0.487 RESID 39 (V): N 118.792 118.792 118.363 0.429 RESID 39 (V): HA 3.287 3.287 3.698 -0.411 RESID 39 (V): CA 40.331 40.331 66.041 -25.710 RESID 39 (V): CB 30.913 30.913 31.148 -0.235 RESID 39 (V): H 7.392 7.392 7.415 -0.023 RESID 40 (L): N 119.835 119.835 117.381 2.454 RESID 40 (L): HA 4.048 4.048 4.310 -0.262 RESID 40 (L): CA 32.754 32.754 57.248 -24.494 RESID 40 (L): CB 42.150 42.150 41.721 0.430 RESID 40 (L): H 8.305 8.305 8.565 -0.260 RESID 41 (R): N 123.317 123.317 120.566 2.751 RESID 41 (R): HA 4.059 4.059 3.958 0.101 RESID 41 (R): CA 33.613 33.613 58.910 -25.297 RESID 41 (R): CB 30.288 30.288 29.375 0.913 RESID 41 (R): H 8.132 8.132 7.936 0.196 RESID 42 (L): N 119.831 119.831 118.729 1.102 RESID 42 (L): HA 4.123 4.123 4.123 -0.000 RESID 42 (L): CA 30.690 30.690 57.582 -26.892 RESID 42 (L): CB 42.780 42.780 42.008 0.772 RESID 42 (L): H 7.627 7.627 7.735 -0.108 RESID 43 (L): N 121.439 121.439 118.376 3.063 RESID 43 (L): HA 3.870 3.870 4.345 -0.475 RESID 43 (L): CA 31.635 31.635 55.061 -23.426 RESID 43 (L): CB 43.324 43.324 41.977 1.347 RESID 43 (L): H 8.476 8.476 7.758 0.718 RESID 44 (A): N 118.277 118.277 122.968 -4.691 RESID 44 (A): HA 3.921 3.921 3.979 -0.058 RESID 44 (A): CA 26.718 26.718 55.153 -28.434 RESID 44 (A): CB 42.811 42.811 18.087 24.724 RESID 44 (A): H 7.871 7.871 8.150 -0.279 RESID 45 (K): N 122.047 122.047 118.312 3.735 RESID 45 (K): HA 4.386 4.386 4.050 0.336 RESID 45 (K): CA 28.835 28.835 58.500 -29.665 RESID 45 (K): CB 34.092 34.092 32.437 1.655 RESID 45 (K): H 8.864 8.864 7.956 0.908 RESID 46 (E): N 110.362 110.362 116.397 -6.035 RESID 46 (E): HA 3.900 3.900 4.412 -0.512 RESID 46 (E): CA 32.245 32.245 55.216 -22.971 RESID 46 (E): CB 29.406 29.406 28.928 0.478 RESID 46 (E): H 8.780 8.780 7.855 0.925 RESID 47 (G): N 112.932 112.932 108.533 4.399 RESID 47 (G): CA 45.100 45.100 45.932 -0.832 RESID 47 (G): H 8.877 8.877 8.002 0.875 N HA C CA CB H RESID 3 (L): 4.643 -0.272 ----- -25.378 -0.556 0.129 RESID 4 (G): -1.891 ----- ----- 0.588 ----- 0.036 RESID 5 (S): -0.201 0.334 ----- -25.875 -25.013 -0.164 RESID 6 (V): 2.172 -0.005 ----- -26.091 0.110 0.448 RESID 7 (A): -1.254 -0.046 ----- -25.328 27.899 -0.046 RESID 8 (K): -0.019 0.103 ----- -26.919 0.100 0.355 RESID 9 (K): 4.191 0.006 ----- -26.164 1.424 -0.289 RESID 10 (I): 3.959 -0.068 ----- -26.741 -1.556 0.787 RESID 11 (T): -1.695 0.047 ----- -26.828 -24.438 0.112 RESID 12 (W): -0.709 -0.052 ----- -26.895 -0.844 0.611 RESID 13 (R): 1.633 0.077 ----- -25.944 0.402 0.848 RESID 14 (K): 3.772 0.018 ----- -25.471 -0.104 0.391 RESID 15 (Q): -0.974 0.153 ----- -25.575 0.269 0.583 RESID 16 (D): -1.414 0.132 ----- -26.647 2.420 -0.715 RESID 17 (L): 0.781 0.112 ----- -26.232 -0.886 0.117 RESID 18 (D): 2.211 0.103 ----- -26.404 -0.368 0.646 RESID 19 (R): 3.086 -0.174 ----- -24.836 0.250 0.288 RESID 20 (L): 0.969 -0.319 ----- -24.827 -0.644 0.855 RESID 21 (K): -0.839 -0.083 ----- -25.514 0.629 -0.074 RESID 22 (R): 2.057 0.048 ----- -25.473 0.658 -0.040 RESID 23 (V): 1.060 -0.176 ----- -23.901 0.436 1.087 RESID 24 (I): 0.798 -0.243 ----- -25.034 1.356 0.820 RESID 25 (A): 1.583 0.012 ----- -25.854 25.618 0.129 RESID 26 (L): -0.598 -0.032 ----- -26.210 0.841 0.335 RESID 27 (K): 0.818 -0.030 ----- -27.731 -0.777 0.131 RESID 28 (K): -1.921 -0.007 ----- -25.544 0.408 1.049 RESID 29 (P): ----- -0.208 ----- -25.467 -0.204 ----- RESID 30 (S): 1.864 0.393 ----- -25.979 -24.538 0.757 RESID 31 (A): -5.986 0.177 ----- -25.180 27.210 0.926 RESID 32 (S): 1.033 -0.615 ----- -24.144 -25.458 0.812 RESID 33 (D): -2.656 -0.044 ----- -25.049 -0.994 0.188 RESID 34 (A): 3.522 -0.093 ----- -24.258 24.930 1.079 RESID 35 (D): 0.498 -0.114 ----- -26.319 -1.353 0.338 RESID 36 (W): 1.198 -0.428 ----- -26.113 -0.647 -0.511 RESID 37 (T): 6.496 0.106 ----- -25.648 -26.263 0.868 RESID 38 (E): 1.923 0.152 ----- -26.453 -0.436 -0.487 RESID 39 (V): 0.429 -0.411 ----- -25.710 -0.235 -0.023 RESID 40 (L): 2.454 -0.262 ----- -24.494 0.430 -0.260 RESID 41 (R): 2.751 0.101 ----- -25.297 0.913 0.196 RESID 42 (L): 1.102 -0.000 ----- -26.892 0.772 -0.108 RESID 43 (L): 3.063 -0.475 ----- -23.426 1.347 0.718 RESID 44 (A): -4.691 -0.058 ----- -28.434 24.724 -0.279 RESID 45 (K): 3.735 0.336 ----- -29.665 1.655 0.908 RESID 46 (E): -6.035 -0.512 ----- -22.971 0.478 0.925 RESID 47 (G): 4.399 ----- ----- -0.832 ----- 0.875 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 44 Average Difference: -0.848 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 46 Average Difference: 0.048 +/- 0.217 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: 25.248 ppm Count: 46 Average Difference: 24.671 +/- 5.423 ppm DATA CS_STAT_INFO CB RMS: 12.246 ppm Count: 44 Average Difference: -0.230 +/- 12.385 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 44 Average Difference: -0.349 +/- 0.482 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.505 -0.039 RESID 2 (P): CA 37.135 37.135 63.087 -25.952 RESID 2 (P): CB 32.410 32.410 32.428 -0.018 RESID 3 (L): N 123.217 123.217 119.290 3.927 RESID 3 (L): HA 4.336 4.336 4.115 0.221 RESID 3 (L): CA 29.405 29.405 54.782 -25.377 RESID 3 (L): CB 42.450 42.450 42.104 0.346 RESID 3 (L): H 8.523 8.523 7.763 0.760 RESID 4 (G): N 110.431 110.431 111.278 -0.847 RESID 4 (G): CA 45.314 45.314 45.348 -0.034 RESID 4 (G): H 8.399 8.399 8.806 -0.407 RESID 5 (S): N 116.309 116.309 115.649 0.660 RESID 5 (S): HA 4.460 4.460 4.746 -0.286 RESID 5 (S): CA 32.148 32.148 58.121 -25.973 RESID 5 (S): CB 38.011 38.011 63.841 -25.830 RESID 5 (S): H 8.169 8.169 8.135 0.034 RESID 6 (V): N 122.407 122.407 122.524 -0.117 RESID 6 (V): HA 4.123 4.123 4.227 -0.104 RESID 6 (V): CA 36.145 36.145 62.143 -25.998 RESID 6 (V): CB 32.794 32.794 32.408 0.386 RESID 6 (V): H 8.138 8.138 7.783 0.355 RESID 7 (A): N 128.473 128.473 128.160 0.313 RESID 7 (A): HA 4.285 4.285 4.697 -0.412 RESID 7 (A): CA 26.375 26.375 51.538 -25.163 RESID 7 (A): CB 45.395 45.395 19.555 25.840 RESID 7 (A): H 8.311 8.311 8.346 -0.035 RESID 8 (K): N 121.756 121.756 122.783 -1.027 RESID 8 (K): HA 4.257 4.257 4.440 -0.183 RESID 8 (K): CA 30.073 30.073 56.073 -26.000 RESID 8 (K): CB 33.210 33.210 33.274 -0.064 RESID 8 (K): H 8.224 8.224 8.506 -0.282 RESID 9 (K): N 124.006 124.006 120.635 3.371 RESID 9 (K): HA 4.307 4.307 4.362 -0.055 RESID 9 (K): CA 30.071 30.071 55.730 -25.659 RESID 9 (K): CB 33.265 33.265 32.534 0.731 RESID 9 (K): H 8.286 8.286 8.415 -0.129 RESID 10 (I): N 125.481 125.481 119.276 6.205 RESID 10 (I): HA 4.108 4.108 4.100 0.008 RESID 10 (I): CA 33.853 33.853 59.626 -25.773 RESID 10 (I): CB 38.394 38.394 39.936 -1.542 RESID 10 (I): H 8.348 8.348 7.552 0.796 RESID 11 (T): N 122.767 122.767 122.544 0.223 RESID 11 (T): HA 4.479 4.479 4.407 0.072 RESID 11 (T): CA 35.156 35.156 61.641 -26.485 RESID 11 (T): CB 44.249 44.249 68.900 -24.651 RESID 11 (T): H 8.492 8.492 8.203 0.289 RESID 12 (W): N 127.919 127.919 128.413 -0.494 RESID 12 (W): HA 4.432 4.432 4.615 -0.183 RESID 12 (W): CA 30.705 30.705 56.753 -26.048 RESID 12 (W): CB 28.330 28.330 29.566 -1.236 RESID 12 (W): H 9.037 9.037 8.450 0.587 RESID 13 (R): N 125.359 125.359 124.284 1.075 RESID 13 (R): HA 4.634 4.634 4.614 0.019 RESID 13 (R): CA 28.685 28.685 55.204 -26.519 RESID 13 (R): CB 32.066 32.066 31.961 0.105 RESID 13 (R): H 9.039 9.039 8.302 0.737 RESID 14 (K): N 126.125 126.125 121.725 4.400 RESID 14 (K): HA 4.008 4.008 3.987 0.021 RESID 14 (K): CA 34.875 34.875 59.547 -24.672 RESID 14 (K): CB 32.114 32.114 31.988 0.126 RESID 14 (K): H 9.251 9.251 8.733 0.518 RESID 15 (Q): N 115.429 115.429 118.820 -3.391 RESID 15 (Q): HA 4.254 4.254 4.196 0.058 RESID 15 (Q): CA 33.152 33.152 58.330 -25.177 RESID 15 (Q): CB 28.193 28.193 28.326 -0.133 RESID 15 (Q): H 9.132 9.132 8.496 0.635 RESID 16 (D): N 119.626 119.626 121.034 -1.408 RESID 16 (D): HA 4.590 4.590 4.455 0.135 RESID 16 (D): CA 31.105 31.105 57.204 -26.099 RESID 16 (D): CB 42.936 42.936 40.722 2.214 RESID 16 (D): H 7.315 7.315 8.324 -1.009 RESID 17 (L): N 121.081 121.081 119.876 1.205 RESID 17 (L): HA 4.155 4.155 4.013 0.142 RESID 17 (L): CA 31.852 31.852 57.927 -26.075 RESID 17 (L): CB 41.200 41.200 42.000 -0.800 RESID 17 (L): H 7.864 7.864 7.912 -0.048 RESID 18 (D): N 120.789 120.789 118.345 2.444 RESID 18 (D): HA 4.412 4.412 4.327 0.085 RESID 18 (D): CA 31.556 31.556 57.633 -26.077 RESID 18 (D): CB 40.492 40.492 40.855 -0.363 RESID 18 (D): H 8.684 8.684 7.857 0.827 RESID 19 (R): N 121.558 121.558 119.185 2.373 RESID 19 (R): HA 4.045 4.045 4.193 -0.148 RESID 19 (R): CA 33.661 33.661 58.872 -25.211 RESID 19 (R): CB 30.150 30.150 30.510 -0.360 RESID 19 (R): H 7.759 7.759 7.756 0.003 RESID 20 (L): N 120.844 120.844 121.317 -0.473 RESID 20 (L): HA 4.008 4.008 4.021 -0.013 RESID 20 (L): CA 32.109 32.109 57.998 -25.889 RESID 20 (L): CB 41.200 41.200 41.716 -0.516 RESID 20 (L): H 8.459 8.459 7.606 0.853 RESID 21 (K): N 119.771 119.771 119.134 0.637 RESID 21 (K): HA 3.850 3.850 3.811 0.039 RESID 21 (K): CA 34.335 34.335 60.257 -25.922 RESID 21 (K): CB 32.986 32.986 32.128 0.858 RESID 21 (K): H 8.531 8.531 8.065 0.466 RESID 22 (R): N 119.843 119.843 117.212 2.631 RESID 22 (R): HA 4.130 4.130 4.076 0.054 RESID 22 (R): CA 33.390 33.390 58.801 -25.411 RESID 22 (R): CB 30.103 30.103 30.002 0.102 RESID 22 (R): H 7.653 7.653 7.881 -0.228 RESID 23 (V): N 120.992 120.992 119.154 1.838 RESID 23 (V): HA 3.630 3.630 3.728 -0.098 RESID 23 (V): CA 40.891 40.891 65.729 -24.838 RESID 23 (V): CB 31.663 31.663 32.196 -0.533 RESID 23 (V): H 8.443 8.443 7.524 0.919 RESID 24 (I): N 121.095 121.095 120.561 0.534 RESID 24 (I): HA 3.156 3.156 3.321 -0.165 RESID 24 (I): CA 40.235 40.235 65.214 -24.979 RESID 24 (I): CB 38.413 38.413 37.279 1.134 RESID 24 (I): H 8.618 8.618 8.095 0.523 RESID 25 (A): N 122.768 122.768 120.445 2.323 RESID 25 (A): HA 4.172 4.172 4.144 0.028 RESID 25 (A): CA 28.655 28.655 54.490 -25.835 RESID 25 (A): CB 44.275 44.275 18.637 25.638 RESID 25 (A): H 7.795 7.795 7.856 -0.061 RESID 26 (L): N 117.435 117.435 119.132 -1.697 RESID 26 (L): HA 4.210 4.210 4.141 0.069 RESID 26 (L): CA 31.005 31.005 56.958 -25.953 RESID 26 (L): CB 43.345 43.345 42.419 0.926 RESID 26 (L): H 7.489 7.489 7.479 0.010 RESID 27 (K): N 116.796 116.796 116.688 0.108 RESID 27 (K): HA 4.079 4.079 4.155 -0.076 RESID 27 (K): CA 29.196 29.196 56.469 -27.273 RESID 27 (K): CB 32.049 32.049 32.827 -0.778 RESID 27 (K): H 8.358 8.358 8.264 0.094 RESID 28 (K): N 116.168 116.168 117.941 -1.773 RESID 28 (K): HA 4.108 4.108 4.085 0.023 RESID 28 (K): CA 30.475 30.475 56.082 -25.607 RESID 28 (K): CB 30.495 30.495 30.605 -0.110 RESID 28 (K): H 8.544 8.544 7.775 0.769 RESID 29 (P): HA 4.146 4.146 4.388 -0.242 RESID 29 (P): CA 37.125 37.125 62.386 -25.261 RESID 29 (P): CB 32.100 32.100 31.834 0.266 RESID 30 (S): N 116.657 116.657 114.101 2.556 RESID 30 (S): HA 4.971 4.971 4.606 0.365 RESID 30 (S): CA 32.065 32.065 57.764 -25.699 RESID 30 (S): CB 39.086 39.086 63.103 -24.017 RESID 30 (S): H 9.003 9.003 8.212 0.791 RESID 31 (A): N 118.256 118.256 123.918 -5.662 RESID 31 (A): HA 4.773 4.773 4.689 0.084 RESID 31 (A): CA 27.985 27.985 53.380 -25.395 RESID 31 (A): CB 45.505 45.505 18.101 27.404 RESID 31 (A): H 9.031 9.031 8.651 0.380 RESID 32 (S): N 117.751 117.751 115.694 2.057 RESID 32 (S): HA 4.315 4.315 4.737 -0.422 RESID 32 (S): CA 32.525 32.525 57.847 -25.322 RESID 32 (S): CB 38.556 38.556 64.331 -25.775 RESID 32 (S): H 8.737 8.737 8.380 0.357 RESID 33 (D): N 124.239 124.239 128.461 -4.222 RESID 33 (D): HA 4.410 4.410 4.465 -0.055 RESID 33 (D): CA 31.926 31.926 57.669 -25.743 RESID 33 (D): CB 39.580 39.580 40.784 -1.204 RESID 33 (D): H 9.156 9.156 9.073 0.083 RESID 34 (A): N 124.661 124.661 121.709 2.952 RESID 34 (A): HA 4.152 4.152 4.207 -0.055 RESID 34 (A): CA 29.705 29.705 54.736 -25.031 RESID 34 (A): CB 44.220 44.220 18.774 25.446 RESID 34 (A): H 8.716 8.716 7.657 1.059 RESID 35 (D): N 121.111 121.111 120.503 0.608 RESID 35 (D): HA 4.362 4.362 4.375 -0.013 RESID 35 (D): CA 31.085 31.085 57.521 -26.436 RESID 35 (D): CB 39.377 39.377 40.708 -1.331 RESID 35 (D): H 7.897 7.897 7.760 0.137 RESID 36 (W): N 121.306 121.306 120.782 0.524 RESID 36 (W): HA 3.880 3.880 4.431 -0.551 RESID 36 (W): CA 35.255 35.255 60.329 -25.074 RESID 36 (W): CB 28.515 28.515 29.358 -0.843 RESID 36 (W): H 8.061 8.061 8.792 -0.731 RESID 37 (T): N 122.204 122.204 115.259 6.945 RESID 37 (T): HA 3.975 3.975 3.977 -0.002 RESID 37 (T): CA 41.605 41.605 67.062 -25.457 RESID 37 (T): CB 42.055 42.055 68.456 -26.401 RESID 37 (T): H 8.658 8.658 8.097 0.561 RESID 38 (E): N 122.790 122.790 119.632 3.158 RESID 38 (E): HA 4.240 4.240 4.241 -0.001 RESID 38 (E): CA 33.094 33.094 58.934 -25.840 RESID 38 (E): CB 28.775 28.775 29.508 -0.733 RESID 38 (E): H 7.229 7.229 7.765 -0.536 RESID 39 (V): N 118.792 118.792 118.039 0.753 RESID 39 (V): HA 3.287 3.287 3.883 -0.596 RESID 39 (V): CA 40.331 40.331 64.371 -24.041 RESID 39 (V): CB 30.913 30.913 31.418 -0.505 RESID 39 (V): H 7.392 7.392 7.321 0.071 RESID 40 (L): N 119.835 119.835 118.933 0.902 RESID 40 (L): HA 4.048 4.048 4.457 -0.409 RESID 40 (L): CA 32.754 32.754 57.611 -24.857 RESID 40 (L): CB 42.150 42.150 41.748 0.402 RESID 40 (L): H 8.305 8.305 8.751 -0.446 RESID 41 (R): N 123.317 123.317 119.585 3.732 RESID 41 (R): HA 4.059 4.059 4.031 0.028 RESID 41 (R): CA 33.613 33.613 58.886 -25.273 RESID 41 (R): CB 30.288 30.288 29.492 0.796 RESID 41 (R): H 8.132 8.132 7.827 0.305 RESID 42 (L): N 119.831 119.831 118.942 0.889 RESID 42 (L): HA 4.123 4.123 4.265 -0.142 RESID 42 (L): CA 30.690 30.690 56.822 -26.132 RESID 42 (L): CB 42.780 42.780 42.450 0.330 RESID 42 (L): H 7.627 7.627 7.506 0.121 RESID 43 (L): N 121.439 121.439 120.108 1.331 RESID 43 (L): HA 3.870 3.870 4.043 -0.173 RESID 43 (L): CA 31.635 31.635 56.671 -25.036 RESID 43 (L): CB 43.324 43.324 41.556 1.768 RESID 43 (L): H 8.476 8.476 7.727 0.749 RESID 44 (A): N 118.277 118.277 122.716 -4.439 RESID 44 (A): HA 3.921 3.921 4.035 -0.114 RESID 44 (A): CA 26.718 26.718 54.690 -27.972 RESID 44 (A): CB 42.811 42.811 17.921 24.890 RESID 44 (A): H 7.871 7.871 8.494 -0.623 RESID 45 (K): N 122.047 122.047 119.123 2.924 RESID 45 (K): HA 4.386 4.386 4.047 0.339 RESID 45 (K): CA 28.835 28.835 58.632 -29.797 RESID 45 (K): CB 34.092 34.092 32.558 1.534 RESID 45 (K): H 8.864 8.864 7.612 1.252 RESID 46 (E): N 110.362 110.362 117.010 -6.648 RESID 46 (E): HA 3.900 3.900 4.438 -0.538 RESID 46 (E): CA 32.245 32.245 55.350 -23.105 RESID 46 (E): CB 29.406 29.406 29.917 -0.511 RESID 46 (E): H 8.780 8.780 7.570 1.210 RESID 47 (G): N 112.932 112.932 108.766 4.166 RESID 47 (G): CA 45.100 45.100 46.022 -0.922 RESID 47 (G): H 8.877 8.877 8.122 0.755 N HA C CA CB H RESID 3 (L): 3.927 0.221 ----- -25.377 0.346 0.760 RESID 4 (G): -0.847 ----- ----- -0.034 ----- -0.407 RESID 5 (S): 0.660 -0.286 ----- -25.973 -25.830 0.034 RESID 6 (V): -0.117 -0.104 ----- -25.998 0.386 0.355 RESID 7 (A): 0.313 -0.412 ----- -25.163 25.840 -0.035 RESID 8 (K): -1.027 -0.183 ----- -26.000 -0.064 -0.282 RESID 9 (K): 3.371 -0.055 ----- -25.659 0.731 -0.129 RESID 10 (I): 6.205 0.008 ----- -25.773 -1.542 0.796 RESID 11 (T): 0.223 0.072 ----- -26.485 -24.651 0.289 RESID 12 (W): -0.494 -0.183 ----- -26.048 -1.236 0.587 RESID 13 (R): 1.075 0.019 ----- -26.519 0.105 0.737 RESID 14 (K): 4.400 0.021 ----- -24.672 0.126 0.518 RESID 15 (Q): -3.391 0.058 ----- -25.177 -0.133 0.635 RESID 16 (D): -1.408 0.135 ----- -26.099 2.214 -1.009 RESID 17 (L): 1.205 0.142 ----- -26.075 -0.800 -0.048 RESID 18 (D): 2.444 0.085 ----- -26.077 -0.363 0.827 RESID 19 (R): 2.373 -0.148 ----- -25.211 -0.360 0.003 RESID 20 (L): -0.473 -0.013 ----- -25.889 -0.516 0.853 RESID 21 (K): 0.637 0.039 ----- -25.922 0.858 0.466 RESID 22 (R): 2.631 0.054 ----- -25.411 0.102 -0.228 RESID 23 (V): 1.838 -0.098 ----- -24.838 -0.533 0.919 RESID 24 (I): 0.534 -0.165 ----- -24.979 1.134 0.523 RESID 25 (A): 2.323 0.028 ----- -25.835 25.638 -0.061 RESID 26 (L): -1.697 0.069 ----- -25.953 0.926 0.010 RESID 27 (K): 0.108 -0.076 ----- -27.273 -0.778 0.094 RESID 28 (K): -1.773 0.023 ----- -25.607 -0.110 0.769 RESID 29 (P): ----- -0.242 ----- -25.261 0.266 ----- RESID 30 (S): 2.556 0.365 ----- -25.699 -24.017 0.791 RESID 31 (A): -5.662 0.084 ----- -25.395 27.404 0.380 RESID 32 (S): 2.057 -0.422 ----- -25.322 -25.775 0.357 RESID 33 (D): -4.222 -0.055 ----- -25.743 -1.204 0.083 RESID 34 (A): 2.952 -0.055 ----- -25.031 25.446 1.059 RESID 35 (D): 0.608 -0.013 ----- -26.436 -1.331 0.137 RESID 36 (W): 0.524 -0.551 ----- -25.074 -0.843 -0.731 RESID 37 (T): 6.945 -0.002 ----- -25.457 -26.401 0.561 RESID 38 (E): 3.158 -0.001 ----- -25.840 -0.733 -0.536 RESID 39 (V): 0.753 -0.596 ----- -24.041 -0.505 0.071 RESID 40 (L): 0.902 -0.409 ----- -24.857 0.402 -0.446 RESID 41 (R): 3.732 0.028 ----- -25.273 0.796 0.305 RESID 42 (L): 0.889 -0.142 ----- -26.132 0.330 0.121 RESID 43 (L): 1.331 -0.173 ----- -25.036 1.768 0.749 RESID 44 (A): -4.439 -0.114 ----- -27.972 24.890 -0.623 RESID 45 (K): 2.924 0.339 ----- -29.797 1.534 1.252 RESID 46 (E): -6.648 -0.538 ----- -23.105 -0.511 1.210 RESID 47 (G): 4.166 ----- ----- -0.922 ----- 0.755 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 44 Average Difference: -0.808 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 46 Average Difference: 0.061 +/- 0.218 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: 25.168 ppm Count: 46 Average Difference: 24.617 +/- 5.295 ppm DATA CS_STAT_INFO CB RMS: 12.231 ppm Count: 44 Average Difference: -0.068 +/- 12.372 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 44 Average Difference: -0.284 +/- 0.532 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.720 -0.254 RESID 2 (P): CA 37.135 37.135 62.645 -25.510 RESID 2 (P): CB 32.410 32.410 32.209 0.201 RESID 3 (L): N 123.217 123.217 116.779 6.438 RESID 3 (L): HA 4.336 4.336 4.664 -0.328 RESID 3 (L): CA 29.405 29.405 54.302 -24.897 RESID 3 (L): CB 42.450 42.450 42.142 0.309 RESID 3 (L): H 8.523 8.523 8.274 0.249 RESID 4 (G): N 110.431 110.431 109.946 0.485 RESID 4 (G): CA 45.314 45.314 44.948 0.366 RESID 4 (G): H 8.399 8.399 8.047 0.352 RESID 5 (S): N 116.309 116.309 118.234 -1.925 RESID 5 (S): HA 4.460 4.460 4.631 -0.172 RESID 5 (S): CA 32.148 32.148 57.512 -25.364 RESID 5 (S): CB 38.011 38.011 63.144 -25.133 RESID 5 (S): H 8.169 8.169 8.592 -0.423 RESID 6 (V): N 122.407 122.407 120.486 1.921 RESID 6 (V): HA 4.123 4.123 3.789 0.334 RESID 6 (V): CA 36.145 36.145 62.591 -26.446 RESID 6 (V): CB 32.794 32.794 29.700 3.095 RESID 6 (V): H 8.138 8.138 7.914 0.224 RESID 7 (A): N 128.473 128.473 125.676 2.797 RESID 7 (A): HA 4.285 4.285 4.004 0.281 RESID 7 (A): CA 26.375 26.375 53.337 -26.962 RESID 7 (A): CB 45.395 45.395 19.001 26.394 RESID 7 (A): H 8.311 8.311 8.400 -0.089 RESID 8 (K): N 121.756 121.756 119.554 2.202 RESID 8 (K): HA 4.257 4.257 4.245 0.012 RESID 8 (K): CA 30.073 30.073 58.241 -28.168 RESID 8 (K): CB 33.210 33.210 32.747 0.463 RESID 8 (K): H 8.224 8.224 8.264 -0.040 RESID 9 (K): N 124.006 124.006 116.440 7.566 RESID 9 (K): HA 4.307 4.307 4.374 -0.067 RESID 9 (K): CA 30.071 30.071 55.944 -25.873 RESID 9 (K): CB 33.265 33.265 32.709 0.556 RESID 9 (K): H 8.286 8.286 7.951 0.335 RESID 10 (I): N 125.481 125.481 120.713 4.768 RESID 10 (I): HA 4.108 4.108 4.210 -0.102 RESID 10 (I): CA 33.853 33.853 60.505 -26.652 RESID 10 (I): CB 38.394 38.394 40.917 -2.523 RESID 10 (I): H 8.348 8.348 7.763 0.585 RESID 11 (T): N 122.767 122.767 124.622 -1.855 RESID 11 (T): HA 4.479 4.479 4.539 -0.060 RESID 11 (T): CA 35.156 35.156 62.093 -26.937 RESID 11 (T): CB 44.249 44.249 68.473 -24.224 RESID 11 (T): H 8.492 8.492 8.280 0.212 RESID 12 (W): N 127.919 127.919 128.953 -1.034 RESID 12 (W): HA 4.432 4.432 4.694 -0.262 RESID 12 (W): CA 30.705 30.705 56.620 -25.915 RESID 12 (W): CB 28.330 28.330 29.904 -1.573 RESID 12 (W): H 9.037 9.037 8.482 0.555 RESID 13 (R): N 125.359 125.359 123.822 1.537 RESID 13 (R): HA 4.634 4.634 4.774 -0.140 RESID 13 (R): CA 28.685 28.685 54.989 -26.304 RESID 13 (R): CB 32.066 32.066 32.455 -0.389 RESID 13 (R): H 9.039 9.039 8.486 0.553 RESID 14 (K): N 126.125 126.125 124.264 1.861 RESID 14 (K): HA 4.008 4.008 3.925 0.083 RESID 14 (K): CA 34.875 34.875 59.379 -24.503 RESID 14 (K): CB 32.114 32.114 31.966 0.148 RESID 14 (K): H 9.251 9.251 8.936 0.315 RESID 15 (Q): N 115.429 115.429 117.988 -2.559 RESID 15 (Q): HA 4.254 4.254 4.142 0.112 RESID 15 (Q): CA 33.152 33.152 59.205 -26.053 RESID 15 (Q): CB 28.193 28.193 28.184 0.009 RESID 15 (Q): H 9.132 9.132 8.563 0.569 RESID 16 (D): N 119.626 119.626 120.951 -1.325 RESID 16 (D): HA 4.590 4.590 4.551 0.039 RESID 16 (D): CA 31.105 31.105 57.205 -26.100 RESID 16 (D): CB 42.936 42.936 41.107 1.829 RESID 16 (D): H 7.315 7.315 7.758 -0.443 RESID 17 (L): N 121.081 121.081 120.699 0.382 RESID 17 (L): HA 4.155 4.155 3.971 0.184 RESID 17 (L): CA 31.852 31.852 58.256 -26.404 RESID 17 (L): CB 41.200 41.200 41.938 -0.738 RESID 17 (L): H 7.864 7.864 8.564 -0.700 RESID 18 (D): N 120.789 120.789 118.032 2.757 RESID 18 (D): HA 4.412 4.412 4.318 0.094 RESID 18 (D): CA 31.556 31.556 57.394 -25.838 RESID 18 (D): CB 40.492 40.492 40.761 -0.269 RESID 18 (D): H 8.684 8.684 7.957 0.727 RESID 19 (R): N 121.558 121.558 119.640 1.918 RESID 19 (R): HA 4.045 4.045 4.183 -0.138 RESID 19 (R): CA 33.661 33.661 58.699 -25.038 RESID 19 (R): CB 30.150 30.150 30.242 -0.092 RESID 19 (R): H 7.759 7.759 7.491 0.268 RESID 20 (L): N 120.844 120.844 120.986 -0.142 RESID 20 (L): HA 4.008 4.008 3.973 0.035 RESID 20 (L): CA 32.109 32.109 58.167 -26.058 RESID 20 (L): CB 41.200 41.200 41.944 -0.744 RESID 20 (L): H 8.459 8.459 7.772 0.687 RESID 21 (K): N 119.771 119.771 119.404 0.367 RESID 21 (K): HA 3.850 3.850 3.882 -0.032 RESID 21 (K): CA 34.335 34.335 60.231 -25.896 RESID 21 (K): CB 32.986 32.986 32.123 0.863 RESID 21 (K): H 8.531 8.531 7.782 0.749 RESID 22 (R): N 119.843 119.843 117.070 2.773 RESID 22 (R): HA 4.130 4.130 4.075 0.055 RESID 22 (R): CA 33.390 33.390 58.899 -25.509 RESID 22 (R): CB 30.103 30.103 29.938 0.165 RESID 22 (R): H 7.653 7.653 7.915 -0.262 RESID 23 (V): N 120.992 120.992 119.552 1.440 RESID 23 (V): HA 3.630 3.630 3.726 -0.096 RESID 23 (V): CA 40.891 40.891 65.744 -24.853 RESID 23 (V): CB 31.663 31.663 32.211 -0.548 RESID 23 (V): H 8.443 8.443 7.418 1.025 RESID 24 (I): N 121.095 121.095 120.127 0.968 RESID 24 (I): HA 3.156 3.156 3.368 -0.212 RESID 24 (I): CA 40.235 40.235 65.051 -24.816 RESID 24 (I): CB 38.413 38.413 37.200 1.213 RESID 24 (I): H 8.618 8.618 8.157 0.461 RESID 25 (A): N 122.768 122.768 120.949 1.819 RESID 25 (A): HA 4.172 4.172 4.153 0.019 RESID 25 (A): CA 28.655 28.655 54.492 -25.837 RESID 25 (A): CB 44.275 44.275 18.721 25.554 RESID 25 (A): H 7.795 7.795 7.954 -0.159 RESID 26 (L): N 117.435 117.435 119.475 -2.040 RESID 26 (L): HA 4.210 4.210 4.213 -0.003 RESID 26 (L): CA 31.005 31.005 57.290 -26.285 RESID 26 (L): CB 43.345 43.345 42.616 0.729 RESID 26 (L): H 7.489 7.489 7.493 -0.004 RESID 27 (K): N 116.796 116.796 116.764 0.032 RESID 27 (K): HA 4.079 4.079 4.076 0.003 RESID 27 (K): CA 29.196 29.196 57.191 -27.995 RESID 27 (K): CB 32.049 32.049 32.675 -0.626 RESID 27 (K): H 8.358 8.358 8.285 0.073 RESID 28 (K): N 116.168 116.168 117.259 -1.091 RESID 28 (K): HA 4.108 4.108 4.157 -0.049 RESID 28 (K): CA 30.475 30.475 56.312 -25.837 RESID 28 (K): CB 30.495 30.495 29.973 0.523 RESID 28 (K): H 8.544 8.544 7.534 1.010 RESID 29 (P): HA 4.146 4.146 4.675 -0.529 RESID 29 (P): CA 37.125 37.125 62.468 -25.343 RESID 29 (P): CB 32.100 32.100 32.213 -0.113 RESID 30 (S): N 116.657 116.657 115.121 1.536 RESID 30 (S): HA 4.971 4.971 4.636 0.335 RESID 30 (S): CA 32.065 32.065 57.889 -25.824 RESID 30 (S): CB 39.086 39.086 63.604 -24.518 RESID 30 (S): H 9.003 9.003 8.184 0.819 RESID 31 (A): N 118.256 118.256 123.610 -5.354 RESID 31 (A): HA 4.773 4.773 4.609 0.164 RESID 31 (A): CA 27.985 27.985 53.092 -25.107 RESID 31 (A): CB 45.505 45.505 18.631 26.874 RESID 31 (A): H 9.031 9.031 8.353 0.678 RESID 32 (S): N 117.751 117.751 115.599 2.152 RESID 32 (S): HA 4.315 4.315 4.754 -0.439 RESID 32 (S): CA 32.525 32.525 57.410 -24.885 RESID 32 (S): CB 38.556 38.556 65.277 -26.721 RESID 32 (S): H 8.737 8.737 8.089 0.648 RESID 33 (D): N 124.239 124.239 128.333 -4.094 RESID 33 (D): HA 4.410 4.410 4.505 -0.095 RESID 33 (D): CA 31.926 31.926 57.133 -25.207 RESID 33 (D): CB 39.580 39.580 40.782 -1.202 RESID 33 (D): H 9.156 9.156 9.107 0.050 RESID 34 (A): N 124.661 124.661 120.744 3.917 RESID 34 (A): HA 4.152 4.152 4.207 -0.055 RESID 34 (A): CA 29.705 29.705 54.390 -24.685 RESID 34 (A): CB 44.220 44.220 18.884 25.336 RESID 34 (A): H 8.716 8.716 8.088 0.628 RESID 35 (D): N 121.111 121.111 120.554 0.557 RESID 35 (D): HA 4.362 4.362 4.501 -0.139 RESID 35 (D): CA 31.085 31.085 57.106 -26.021 RESID 35 (D): CB 39.377 39.377 40.782 -1.405 RESID 35 (D): H 7.897 7.897 7.607 0.290 RESID 36 (W): N 121.306 121.306 119.992 1.314 RESID 36 (W): HA 3.880 3.880 4.351 -0.471 RESID 36 (W): CA 35.255 35.255 61.065 -25.810 RESID 36 (W): CB 28.515 28.515 29.284 -0.769 RESID 36 (W): H 8.061 8.061 8.662 -0.601 RESID 37 (T): N 122.204 122.204 115.449 6.755 RESID 37 (T): HA 3.975 3.975 4.005 -0.030 RESID 37 (T): CA 41.605 41.605 66.962 -25.357 RESID 37 (T): CB 42.055 42.055 68.106 -26.051 RESID 37 (T): H 8.658 8.658 7.911 0.747 RESID 38 (E): N 122.790 122.790 120.936 1.854 RESID 38 (E): HA 4.240 4.240 4.168 0.072 RESID 38 (E): CA 33.094 33.094 59.346 -26.252 RESID 38 (E): CB 28.775 28.775 29.429 -0.654 RESID 38 (E): H 7.229 7.229 7.701 -0.472 RESID 39 (V): N 118.792 118.792 119.120 -0.328 RESID 39 (V): HA 3.287 3.287 3.707 -0.420 RESID 39 (V): CA 40.331 40.331 66.426 -26.095 RESID 39 (V): CB 30.913 30.913 31.744 -0.831 RESID 39 (V): H 7.392 7.392 7.340 0.052 RESID 40 (L): N 119.835 119.835 116.376 3.459 RESID 40 (L): HA 4.048 4.048 4.430 -0.382 RESID 40 (L): CA 32.754 32.754 56.837 -24.083 RESID 40 (L): CB 42.150 42.150 41.785 0.365 RESID 40 (L): H 8.305 8.305 8.588 -0.283 RESID 41 (R): N 123.317 123.317 120.321 2.996 RESID 41 (R): HA 4.059 4.059 3.899 0.160 RESID 41 (R): CA 33.613 33.613 59.759 -26.146 RESID 41 (R): CB 30.288 30.288 29.957 0.331 RESID 41 (R): H 8.132 8.132 7.707 0.425 RESID 42 (L): N 119.831 119.831 118.755 1.076 RESID 42 (L): HA 4.123 4.123 4.122 0.001 RESID 42 (L): CA 30.690 30.690 57.600 -26.910 RESID 42 (L): CB 42.780 42.780 41.948 0.832 RESID 42 (L): H 7.627 7.627 7.799 -0.172 RESID 43 (L): N 121.439 121.439 118.084 3.355 RESID 43 (L): HA 3.870 3.870 4.334 -0.464 RESID 43 (L): CA 31.635 31.635 55.174 -23.539 RESID 43 (L): CB 43.324 43.324 42.028 1.296 RESID 43 (L): H 8.476 8.476 7.723 0.753 RESID 44 (A): N 118.277 118.277 122.861 -4.584 RESID 44 (A): HA 3.921 3.921 4.015 -0.094 RESID 44 (A): CA 26.718 26.718 55.048 -28.330 RESID 44 (A): CB 42.811 42.811 18.136 24.675 RESID 44 (A): H 7.871 7.871 8.109 -0.238 RESID 45 (K): N 122.047 122.047 118.952 3.095 RESID 45 (K): HA 4.386 4.386 4.026 0.360 RESID 45 (K): CA 28.835 28.835 58.647 -29.812 RESID 45 (K): CB 34.092 34.092 32.358 1.734 RESID 45 (K): H 8.864 8.864 8.217 0.647 RESID 46 (E): N 110.362 110.362 116.801 -6.439 RESID 46 (E): HA 3.900 3.900 4.340 -0.440 RESID 46 (E): CA 32.245 32.245 55.616 -23.371 RESID 46 (E): CB 29.406 29.406 29.636 -0.230 RESID 46 (E): H 8.780 8.780 7.947 0.833 RESID 47 (G): N 112.932 112.932 108.133 4.799 RESID 47 (G): CA 45.100 45.100 44.801 0.299 RESID 47 (G): H 8.877 8.877 7.863 1.014 N HA C CA CB H RESID 3 (L): 6.438 -0.328 ----- -24.897 0.309 0.249 RESID 4 (G): 0.485 ----- ----- 0.366 ----- 0.352 RESID 5 (S): -1.925 -0.172 ----- -25.364 -25.133 -0.423 RESID 6 (V): 1.921 0.334 ----- -26.446 3.095 0.224 RESID 7 (A): 2.797 0.281 ----- -26.962 26.394 -0.089 RESID 8 (K): 2.202 0.012 ----- -28.168 0.463 -0.040 RESID 9 (K): 7.566 -0.067 ----- -25.873 0.556 0.335 RESID 10 (I): 4.768 -0.102 ----- -26.652 -2.523 0.585 RESID 11 (T): -1.855 -0.060 ----- -26.937 -24.224 0.212 RESID 12 (W): -1.034 -0.262 ----- -25.915 -1.573 0.555 RESID 13 (R): 1.537 -0.140 ----- -26.304 -0.389 0.553 RESID 14 (K): 1.861 0.083 ----- -24.503 0.148 0.315 RESID 15 (Q): -2.559 0.112 ----- -26.053 0.009 0.569 RESID 16 (D): -1.325 0.039 ----- -26.100 1.829 -0.443 RESID 17 (L): 0.382 0.184 ----- -26.404 -0.738 -0.700 RESID 18 (D): 2.757 0.094 ----- -25.838 -0.269 0.727 RESID 19 (R): 1.918 -0.138 ----- -25.038 -0.092 0.268 RESID 20 (L): -0.142 0.035 ----- -26.058 -0.744 0.687 RESID 21 (K): 0.367 -0.032 ----- -25.896 0.863 0.749 RESID 22 (R): 2.773 0.055 ----- -25.509 0.165 -0.262 RESID 23 (V): 1.440 -0.096 ----- -24.853 -0.548 1.025 RESID 24 (I): 0.968 -0.212 ----- -24.816 1.213 0.461 RESID 25 (A): 1.819 0.019 ----- -25.837 25.554 -0.159 RESID 26 (L): -2.040 -0.003 ----- -26.285 0.729 -0.004 RESID 27 (K): 0.032 0.003 ----- -27.995 -0.626 0.073 RESID 28 (K): -1.091 -0.049 ----- -25.837 0.523 1.010 RESID 29 (P): ----- -0.529 ----- -25.343 -0.113 ----- RESID 30 (S): 1.536 0.335 ----- -25.824 -24.518 0.819 RESID 31 (A): -5.354 0.164 ----- -25.107 26.874 0.678 RESID 32 (S): 2.152 -0.439 ----- -24.885 -26.721 0.648 RESID 33 (D): -4.094 -0.095 ----- -25.207 -1.202 0.050 RESID 34 (A): 3.917 -0.055 ----- -24.685 25.336 0.628 RESID 35 (D): 0.557 -0.139 ----- -26.021 -1.405 0.290 RESID 36 (W): 1.314 -0.471 ----- -25.810 -0.769 -0.601 RESID 37 (T): 6.755 -0.030 ----- -25.357 -26.051 0.747 RESID 38 (E): 1.854 0.072 ----- -26.252 -0.654 -0.472 RESID 39 (V): -0.328 -0.420 ----- -26.095 -0.831 0.052 RESID 40 (L): 3.459 -0.382 ----- -24.083 0.365 -0.283 RESID 41 (R): 2.996 0.160 ----- -26.146 0.331 0.425 RESID 42 (L): 1.076 0.001 ----- -26.910 0.832 -0.172 RESID 43 (L): 3.355 -0.464 ----- -23.539 1.296 0.753 RESID 44 (A): -4.584 -0.094 ----- -28.330 24.675 -0.238 RESID 45 (K): 3.095 0.360 ----- -29.812 1.734 0.647 RESID 46 (E): -6.439 -0.440 ----- -23.371 -0.230 0.833 RESID 47 (G): 4.799 ----- ----- 0.299 ----- 1.014 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 44 Average Difference: -1.048 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 46 Average Difference: 0.054 +/- 0.235 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: 25.340 ppm Count: 46 Average Difference: 24.743 +/- 5.531 ppm DATA CS_STAT_INFO CB RMS: 12.223 ppm Count: 44 Average Difference: -0.094 +/- 12.364 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 44 Average Difference: -0.287 +/- 0.464 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.534 -0.068 RESID 2 (P): CA 37.135 37.135 63.314 -26.179 RESID 2 (P): CB 32.410 32.410 31.189 1.221 RESID 3 (L): N 123.217 123.217 125.425 -2.208 RESID 3 (L): HA 4.336 4.336 4.544 -0.208 RESID 3 (L): CA 29.405 29.405 55.705 -26.300 RESID 3 (L): CB 42.450 42.450 43.738 -1.288 RESID 3 (L): H 8.523 8.523 7.974 0.549 RESID 4 (G): N 110.431 110.431 110.748 -0.317 RESID 4 (G): CA 45.314 45.314 44.632 0.682 RESID 4 (G): H 8.399 8.399 8.276 0.123 RESID 5 (S): N 116.309 116.309 113.334 2.975 RESID 5 (S): HA 4.460 4.460 4.530 -0.070 RESID 5 (S): CA 32.148 32.148 58.209 -26.061 RESID 5 (S): CB 38.011 38.011 64.221 -26.210 RESID 5 (S): H 8.169 8.169 8.299 -0.130 RESID 6 (V): N 122.407 122.407 119.818 2.589 RESID 6 (V): HA 4.123 4.123 4.326 -0.203 RESID 6 (V): CA 36.145 36.145 62.270 -26.125 RESID 6 (V): CB 32.794 32.794 32.237 0.557 RESID 6 (V): H 8.138 8.138 8.242 -0.104 RESID 7 (A): N 128.473 128.473 121.993 6.480 RESID 7 (A): HA 4.285 4.285 4.463 -0.178 RESID 7 (A): CA 26.375 26.375 52.124 -25.749 RESID 7 (A): CB 45.395 45.395 18.779 26.616 RESID 7 (A): H 8.311 8.311 8.326 -0.015 RESID 8 (K): N 121.756 121.756 118.905 2.851 RESID 8 (K): HA 4.257 4.257 4.433 -0.176 RESID 8 (K): CA 30.073 30.073 55.631 -25.558 RESID 8 (K): CB 33.210 33.210 35.495 -2.285 RESID 8 (K): H 8.224 8.224 7.680 0.544 RESID 9 (K): N 124.006 124.006 119.719 4.287 RESID 9 (K): HA 4.307 4.307 4.039 0.268 RESID 9 (K): CA 30.071 30.071 56.724 -26.653 RESID 9 (K): CB 33.265 33.265 32.666 0.599 RESID 9 (K): H 8.286 8.286 8.268 0.018 RESID 10 (I): N 125.481 125.481 120.834 4.647 RESID 10 (I): HA 4.108 4.108 3.987 0.121 RESID 10 (I): CA 33.853 33.853 61.095 -27.242 RESID 10 (I): CB 38.394 38.394 37.455 0.940 RESID 10 (I): H 8.348 8.348 8.215 0.133 RESID 11 (T): N 122.767 122.767 123.799 -1.032 RESID 11 (T): HA 4.479 4.479 4.466 0.013 RESID 11 (T): CA 35.156 35.156 61.499 -26.343 RESID 11 (T): CB 44.249 44.249 68.664 -24.415 RESID 11 (T): H 8.492 8.492 8.219 0.273 RESID 12 (W): N 127.919 127.919 128.478 -0.559 RESID 12 (W): HA 4.432 4.432 4.506 -0.074 RESID 12 (W): CA 30.705 30.705 57.619 -26.914 RESID 12 (W): CB 28.330 28.330 29.476 -1.146 RESID 12 (W): H 9.037 9.037 8.528 0.509 RESID 13 (R): N 125.359 125.359 122.106 3.253 RESID 13 (R): HA 4.634 4.634 4.668 -0.034 RESID 13 (R): CA 28.685 28.685 54.167 -25.482 RESID 13 (R): CB 32.066 32.066 32.364 -0.298 RESID 13 (R): H 9.039 9.039 8.118 0.921 RESID 14 (K): N 126.125 126.125 121.615 4.510 RESID 14 (K): HA 4.008 4.008 4.031 -0.023 RESID 14 (K): CA 34.875 34.875 59.499 -24.624 RESID 14 (K): CB 32.114 32.114 32.236 -0.122 RESID 14 (K): H 9.251 9.251 8.830 0.421 RESID 15 (Q): N 115.429 115.429 118.297 -2.868 RESID 15 (Q): HA 4.254 4.254 4.110 0.144 RESID 15 (Q): CA 33.152 33.152 59.128 -25.976 RESID 15 (Q): CB 28.193 28.193 28.201 -0.008 RESID 15 (Q): H 9.132 9.132 8.300 0.832 RESID 16 (D): N 119.626 119.626 120.690 -1.064 RESID 16 (D): HA 4.590 4.590 4.502 0.088 RESID 16 (D): CA 31.105 31.105 57.275 -26.170 RESID 16 (D): CB 42.936 42.936 40.300 2.635 RESID 16 (D): H 7.315 7.315 8.028 -0.713 RESID 17 (L): N 121.081 121.081 119.833 1.248 RESID 17 (L): HA 4.155 4.155 4.106 0.049 RESID 17 (L): CA 31.852 31.852 57.900 -26.048 RESID 17 (L): CB 41.200 41.200 41.190 0.010 RESID 17 (L): H 7.864 7.864 8.323 -0.459 RESID 18 (D): N 120.789 120.789 119.006 1.783 RESID 18 (D): HA 4.412 4.412 4.325 0.087 RESID 18 (D): CA 31.556 31.556 57.630 -26.074 RESID 18 (D): CB 40.492 40.492 41.036 -0.544 RESID 18 (D): H 8.684 8.684 7.930 0.754 RESID 19 (R): N 121.558 121.558 119.297 2.261 RESID 19 (R): HA 4.045 4.045 4.162 -0.117 RESID 19 (R): CA 33.661 33.661 58.874 -25.213 RESID 19 (R): CB 30.150 30.150 30.351 -0.201 RESID 19 (R): H 7.759 7.759 7.462 0.297 RESID 20 (L): N 120.844 120.844 121.117 -0.273 RESID 20 (L): HA 4.008 4.008 4.017 -0.009 RESID 20 (L): CA 32.109 32.109 58.292 -26.183 RESID 20 (L): CB 41.200 41.200 41.903 -0.703 RESID 20 (L): H 8.459 8.459 7.932 0.527 RESID 21 (K): N 119.771 119.771 118.989 0.782 RESID 21 (K): HA 3.850 3.850 3.917 -0.067 RESID 21 (K): CA 34.335 34.335 59.814 -25.479 RESID 21 (K): CB 32.986 32.986 32.125 0.861 RESID 21 (K): H 8.531 8.531 7.960 0.571 RESID 22 (R): N 119.843 119.843 117.946 1.897 RESID 22 (R): HA 4.130 4.130 4.096 0.034 RESID 22 (R): CA 33.390 33.390 58.767 -25.378 RESID 22 (R): CB 30.103 30.103 29.825 0.278 RESID 22 (R): H 7.653 7.653 7.613 0.040 RESID 23 (V): N 120.992 120.992 119.505 1.487 RESID 23 (V): HA 3.630 3.630 3.754 -0.124 RESID 23 (V): CA 40.891 40.891 65.564 -24.673 RESID 23 (V): CB 31.663 31.663 31.987 -0.324 RESID 23 (V): H 8.443 8.443 7.131 1.312 RESID 24 (I): N 121.095 121.095 120.035 1.060 RESID 24 (I): HA 3.156 3.156 3.350 -0.194 RESID 24 (I): CA 40.235 40.235 65.099 -24.864 RESID 24 (I): CB 38.413 38.413 37.145 1.268 RESID 24 (I): H 8.618 8.618 7.848 0.770 RESID 25 (A): N 122.768 122.768 120.817 1.951 RESID 25 (A): HA 4.172 4.172 4.136 0.036 RESID 25 (A): CA 28.655 28.655 54.532 -25.877 RESID 25 (A): CB 44.275 44.275 18.687 25.588 RESID 25 (A): H 7.795 7.795 7.552 0.243 RESID 26 (L): N 117.435 117.435 118.134 -0.699 RESID 26 (L): HA 4.210 4.210 4.192 0.018 RESID 26 (L): CA 31.005 31.005 57.340 -26.335 RESID 26 (L): CB 43.345 43.345 42.465 0.880 RESID 26 (L): H 7.489 7.489 7.568 -0.079 RESID 27 (K): N 116.796 116.796 117.549 -0.753 RESID 27 (K): HA 4.079 4.079 4.105 -0.026 RESID 27 (K): CA 29.196 29.196 57.119 -27.923 RESID 27 (K): CB 32.049 32.049 32.934 -0.885 RESID 27 (K): H 8.358 8.358 8.202 0.156 RESID 28 (K): N 116.168 116.168 117.676 -1.508 RESID 28 (K): HA 4.108 4.108 4.136 -0.028 RESID 28 (K): CA 30.475 30.475 56.155 -25.680 RESID 28 (K): CB 30.495 30.495 30.042 0.453 RESID 28 (K): H 8.544 8.544 7.444 1.099 RESID 29 (P): HA 4.146 4.146 4.523 -0.377 RESID 29 (P): CA 37.125 37.125 62.175 -25.049 RESID 29 (P): CB 32.100 32.100 31.911 0.189 RESID 30 (S): N 116.657 116.657 114.794 1.863 RESID 30 (S): HA 4.971 4.971 4.631 0.340 RESID 30 (S): CA 32.065 32.065 57.964 -25.899 RESID 30 (S): CB 39.086 39.086 63.517 -24.431 RESID 30 (S): H 9.003 9.003 8.231 0.772 RESID 31 (A): N 118.256 118.256 124.254 -5.998 RESID 31 (A): HA 4.773 4.773 4.682 0.091 RESID 31 (A): CA 27.985 27.985 53.628 -25.643 RESID 31 (A): CB 45.505 45.505 18.114 27.391 RESID 31 (A): H 9.031 9.031 8.716 0.315 RESID 32 (S): N 117.751 117.751 115.093 2.658 RESID 32 (S): HA 4.315 4.315 4.637 -0.322 RESID 32 (S): CA 32.525 32.525 57.720 -25.195 RESID 32 (S): CB 38.556 38.556 64.827 -26.271 RESID 32 (S): H 8.737 8.737 8.328 0.409 RESID 33 (D): N 124.239 124.239 126.257 -2.018 RESID 33 (D): HA 4.410 4.410 4.567 -0.157 RESID 33 (D): CA 31.926 31.926 57.168 -25.242 RESID 33 (D): CB 39.580 39.580 40.742 -1.162 RESID 33 (D): H 9.156 9.156 8.928 0.228 RESID 34 (A): N 124.661 124.661 120.536 4.125 RESID 34 (A): HA 4.152 4.152 4.191 -0.039 RESID 34 (A): CA 29.705 29.705 54.552 -24.847 RESID 34 (A): CB 44.220 44.220 18.311 25.909 RESID 34 (A): H 8.716 8.716 8.129 0.587 RESID 35 (D): N 121.111 121.111 118.489 2.622 RESID 35 (D): HA 4.362 4.362 4.732 -0.370 RESID 35 (D): CA 31.085 31.085 56.544 -25.459 RESID 35 (D): CB 39.377 39.377 41.531 -2.154 RESID 35 (D): H 7.897 7.897 7.853 0.044 RESID 36 (W): N 121.306 121.306 121.700 -0.394 RESID 36 (W): HA 3.880 3.880 4.449 -0.569 RESID 36 (W): CA 35.255 35.255 60.594 -25.339 RESID 36 (W): CB 28.515 28.515 29.532 -1.017 RESID 36 (W): H 8.061 8.061 8.867 -0.806 RESID 37 (T): N 122.204 122.204 115.162 7.042 RESID 37 (T): HA 3.975 3.975 3.983 -0.008 RESID 37 (T): CA 41.605 41.605 66.871 -25.266 RESID 37 (T): CB 42.055 42.055 68.654 -26.599 RESID 37 (T): H 8.658 8.658 8.014 0.644 RESID 38 (E): N 122.790 122.790 120.148 2.642 RESID 38 (E): HA 4.240 4.240 4.198 0.042 RESID 38 (E): CA 33.094 33.094 58.912 -25.818 RESID 38 (E): CB 28.775 28.775 29.754 -0.979 RESID 38 (E): H 7.229 7.229 7.698 -0.469 RESID 39 (V): N 118.792 118.792 119.561 -0.769 RESID 39 (V): HA 3.287 3.287 3.784 -0.497 RESID 39 (V): CA 40.331 40.331 66.533 -26.202 RESID 39 (V): CB 30.913 30.913 32.003 -1.090 RESID 39 (V): H 7.392 7.392 7.299 0.093 RESID 40 (L): N 119.835 119.835 118.575 1.260 RESID 40 (L): HA 4.048 4.048 4.405 -0.357 RESID 40 (L): CA 32.754 32.754 57.355 -24.602 RESID 40 (L): CB 42.150 42.150 41.731 0.419 RESID 40 (L): H 8.305 8.305 8.588 -0.283 RESID 41 (R): N 123.317 123.317 119.096 4.221 RESID 41 (R): HA 4.059 4.059 3.949 0.110 RESID 41 (R): CA 33.613 33.613 59.379 -25.766 RESID 41 (R): CB 30.288 30.288 29.948 0.340 RESID 41 (R): H 8.132 8.132 7.454 0.678 RESID 42 (L): N 119.831 119.831 118.373 1.458 RESID 42 (L): HA 4.123 4.123 4.163 -0.040 RESID 42 (L): CA 30.690 30.690 57.598 -26.908 RESID 42 (L): CB 42.780 42.780 42.083 0.697 RESID 42 (L): H 7.627 7.627 7.765 -0.138 RESID 43 (L): N 121.439 121.439 119.588 1.851 RESID 43 (L): HA 3.870 3.870 4.054 -0.184 RESID 43 (L): CA 31.635 31.635 56.690 -25.055 RESID 43 (L): CB 43.324 43.324 41.550 1.774 RESID 43 (L): H 8.476 8.476 7.740 0.736 RESID 44 (A): N 118.277 118.277 122.729 -4.452 RESID 44 (A): HA 3.921 3.921 3.991 -0.070 RESID 44 (A): CA 26.718 26.718 55.023 -28.305 RESID 44 (A): CB 42.811 42.811 18.072 24.739 RESID 44 (A): H 7.871 7.871 8.255 -0.384 RESID 45 (K): N 122.047 122.047 118.459 3.588 RESID 45 (K): HA 4.386 4.386 4.066 0.320 RESID 45 (K): CA 28.835 28.835 58.711 -29.876 RESID 45 (K): CB 34.092 34.092 32.235 1.857 RESID 45 (K): H 8.864 8.864 7.636 1.228 RESID 46 (E): N 110.362 110.362 117.474 -7.112 RESID 46 (E): HA 3.900 3.900 4.416 -0.516 RESID 46 (E): CA 32.245 32.245 55.460 -23.215 RESID 46 (E): CB 29.406 29.406 29.389 0.017 RESID 46 (E): H 8.780 8.780 7.977 0.803 RESID 47 (G): N 112.932 112.932 109.205 3.727 RESID 47 (G): CA 45.100 45.100 46.025 -0.925 RESID 47 (G): H 8.877 8.877 8.115 0.762 N HA C CA CB H RESID 3 (L): -2.208 -0.208 ----- -26.300 -1.288 0.549 RESID 4 (G): -0.317 ----- ----- 0.682 ----- 0.123 RESID 5 (S): 2.975 -0.070 ----- -26.061 -26.210 -0.130 RESID 6 (V): 2.589 -0.203 ----- -26.125 0.557 -0.104 RESID 7 (A): 6.480 -0.178 ----- -25.749 26.616 -0.015 RESID 8 (K): 2.851 -0.176 ----- -25.558 -2.285 0.544 RESID 9 (K): 4.287 0.268 ----- -26.653 0.599 0.018 RESID 10 (I): 4.647 0.121 ----- -27.242 0.940 0.133 RESID 11 (T): -1.032 0.013 ----- -26.343 -24.415 0.273 RESID 12 (W): -0.559 -0.074 ----- -26.914 -1.146 0.509 RESID 13 (R): 3.253 -0.034 ----- -25.482 -0.298 0.921 RESID 14 (K): 4.510 -0.023 ----- -24.624 -0.122 0.421 RESID 15 (Q): -2.868 0.144 ----- -25.976 -0.008 0.832 RESID 16 (D): -1.064 0.088 ----- -26.170 2.635 -0.713 RESID 17 (L): 1.248 0.049 ----- -26.048 0.010 -0.459 RESID 18 (D): 1.783 0.087 ----- -26.074 -0.544 0.754 RESID 19 (R): 2.261 -0.117 ----- -25.213 -0.201 0.297 RESID 20 (L): -0.273 -0.009 ----- -26.183 -0.703 0.527 RESID 21 (K): 0.782 -0.067 ----- -25.479 0.861 0.571 RESID 22 (R): 1.897 0.034 ----- -25.378 0.278 0.040 RESID 23 (V): 1.487 -0.124 ----- -24.673 -0.324 1.312 RESID 24 (I): 1.060 -0.194 ----- -24.864 1.268 0.770 RESID 25 (A): 1.951 0.036 ----- -25.877 25.588 0.243 RESID 26 (L): -0.699 0.018 ----- -26.335 0.880 -0.079 RESID 27 (K): -0.753 -0.026 ----- -27.923 -0.885 0.156 RESID 28 (K): -1.508 -0.028 ----- -25.680 0.453 1.099 RESID 29 (P): ----- -0.377 ----- -25.049 0.189 ----- RESID 30 (S): 1.863 0.340 ----- -25.899 -24.431 0.772 RESID 31 (A): -5.998 0.091 ----- -25.643 27.391 0.315 RESID 32 (S): 2.658 -0.322 ----- -25.195 -26.271 0.409 RESID 33 (D): -2.018 -0.157 ----- -25.242 -1.162 0.228 RESID 34 (A): 4.125 -0.039 ----- -24.847 25.909 0.587 RESID 35 (D): 2.622 -0.370 ----- -25.459 -2.154 0.044 RESID 36 (W): -0.394 -0.569 ----- -25.339 -1.017 -0.806 RESID 37 (T): 7.042 -0.008 ----- -25.266 -26.599 0.644 RESID 38 (E): 2.642 0.042 ----- -25.818 -0.979 -0.469 RESID 39 (V): -0.769 -0.497 ----- -26.202 -1.090 0.093 RESID 40 (L): 1.260 -0.357 ----- -24.602 0.419 -0.283 RESID 41 (R): 4.221 0.110 ----- -25.766 0.340 0.678 RESID 42 (L): 1.458 -0.040 ----- -26.908 0.697 -0.138 RESID 43 (L): 1.851 -0.184 ----- -25.055 1.774 0.736 RESID 44 (A): -4.452 -0.070 ----- -28.305 24.739 -0.384 RESID 45 (K): 3.588 0.320 ----- -29.876 1.857 1.228 RESID 46 (E): -7.112 -0.516 ----- -23.215 0.017 0.803 RESID 47 (G): 3.727 ----- ----- -0.925 ----- 0.762 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 44 Average Difference: -1.116 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 46 Average Difference: 0.081 +/- 0.199 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: 25.335 ppm Count: 46 Average Difference: 24.762 +/- 5.417 ppm DATA CS_STAT_INFO CB RMS: 12.353 ppm Count: 44 Average Difference: -0.071 +/- 12.496 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 44 Average Difference: -0.314 +/- 0.494 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.508 -0.042 RESID 2 (P): CA 37.135 37.135 62.095 -24.960 RESID 2 (P): CB 32.410 32.410 32.897 -0.487 RESID 3 (L): N 123.217 123.217 123.405 -0.188 RESID 3 (L): HA 4.336 4.336 4.272 0.064 RESID 3 (L): CA 29.405 29.405 55.057 -25.652 RESID 3 (L): CB 42.450 42.450 41.269 1.181 RESID 3 (L): H 8.523 8.523 8.323 0.200 RESID 4 (G): N 110.431 110.431 110.989 -0.558 RESID 4 (G): CA 45.314 45.314 44.489 0.825 RESID 4 (G): H 8.399 8.399 7.815 0.584 RESID 5 (S): N 116.309 116.309 114.998 1.311 RESID 5 (S): HA 4.460 4.460 4.824 -0.364 RESID 5 (S): CA 32.148 32.148 57.305 -25.157 RESID 5 (S): CB 38.011 38.011 65.865 -27.854 RESID 5 (S): H 8.169 8.169 8.313 -0.144 RESID 6 (V): N 122.407 122.407 119.208 3.199 RESID 6 (V): HA 4.123 4.123 4.196 -0.073 RESID 6 (V): CA 36.145 36.145 62.773 -26.628 RESID 6 (V): CB 32.794 32.794 31.955 0.839 RESID 6 (V): H 8.138 8.138 8.079 0.059 RESID 7 (A): N 128.473 128.473 122.962 5.511 RESID 7 (A): HA 4.285 4.285 4.097 0.188 RESID 7 (A): CA 26.375 26.375 52.428 -26.053 RESID 7 (A): CB 45.395 45.395 18.549 26.846 RESID 7 (A): H 8.311 8.311 8.272 0.039 RESID 8 (K): N 121.756 121.756 117.837 3.919 RESID 8 (K): HA 4.257 4.257 4.062 0.195 RESID 8 (K): CA 30.073 30.073 56.869 -26.796 RESID 8 (K): CB 33.210 33.210 32.478 0.732 RESID 8 (K): H 8.224 8.224 8.375 -0.151 RESID 9 (K): N 124.006 124.006 120.116 3.890 RESID 9 (K): HA 4.307 4.307 4.419 -0.112 RESID 9 (K): CA 30.071 30.071 55.926 -25.855 RESID 9 (K): CB 33.265 33.265 32.999 0.266 RESID 9 (K): H 8.286 8.286 8.303 -0.017 RESID 10 (I): N 125.481 125.481 121.340 4.141 RESID 10 (I): HA 4.108 4.108 4.106 0.002 RESID 10 (I): CA 33.853 33.853 60.693 -26.840 RESID 10 (I): CB 38.394 38.394 39.139 -0.744 RESID 10 (I): H 8.348 8.348 7.918 0.430 RESID 11 (T): N 122.767 122.767 123.550 -0.783 RESID 11 (T): HA 4.479 4.479 4.451 0.028 RESID 11 (T): CA 35.156 35.156 62.253 -27.097 RESID 11 (T): CB 44.249 44.249 68.990 -24.741 RESID 11 (T): H 8.492 8.492 8.293 0.199 RESID 12 (W): N 127.919 127.919 128.798 -0.879 RESID 12 (W): HA 4.432 4.432 4.527 -0.095 RESID 12 (W): CA 30.705 30.705 57.550 -26.845 RESID 12 (W): CB 28.330 28.330 29.068 -0.738 RESID 12 (W): H 9.037 9.037 8.497 0.540 RESID 13 (R): N 125.359 125.359 125.271 0.088 RESID 13 (R): HA 4.634 4.634 4.447 0.187 RESID 13 (R): CA 28.685 28.685 55.477 -26.791 RESID 13 (R): CB 32.066 32.066 31.938 0.128 RESID 13 (R): H 9.039 9.039 8.276 0.763 RESID 14 (K): N 126.125 126.125 121.971 4.154 RESID 14 (K): HA 4.008 4.008 3.987 0.021 RESID 14 (K): CA 34.875 34.875 59.969 -25.095 RESID 14 (K): CB 32.114 32.114 32.259 -0.145 RESID 14 (K): H 9.251 9.251 8.775 0.476 RESID 15 (Q): N 115.429 115.429 116.258 -0.829 RESID 15 (Q): HA 4.254 4.254 4.195 0.059 RESID 15 (Q): CA 33.152 33.152 58.766 -25.614 RESID 15 (Q): CB 28.193 28.193 28.538 -0.345 RESID 15 (Q): H 9.132 9.132 8.159 0.973 RESID 16 (D): N 119.626 119.626 121.028 -1.402 RESID 16 (D): HA 4.590 4.590 4.411 0.179 RESID 16 (D): CA 31.105 31.105 57.138 -26.033 RESID 16 (D): CB 42.936 42.936 40.085 2.851 RESID 16 (D): H 7.315 7.315 8.231 -0.916 RESID 17 (L): N 121.081 121.081 119.114 1.967 RESID 17 (L): HA 4.155 4.155 4.286 -0.131 RESID 17 (L): CA 31.852 31.852 57.729 -25.877 RESID 17 (L): CB 41.200 41.200 41.153 0.047 RESID 17 (L): H 7.864 7.864 8.033 -0.169 RESID 18 (D): N 120.789 120.789 119.201 1.588 RESID 18 (D): HA 4.412 4.412 4.329 0.083 RESID 18 (D): CA 31.556 31.556 57.843 -26.287 RESID 18 (D): CB 40.492 40.492 40.830 -0.338 RESID 18 (D): H 8.684 8.684 8.061 0.623 RESID 19 (R): N 121.558 121.558 119.576 1.982 RESID 19 (R): HA 4.045 4.045 4.137 -0.092 RESID 19 (R): CA 33.661 33.661 58.757 -25.096 RESID 19 (R): CB 30.150 30.150 30.195 -0.045 RESID 19 (R): H 7.759 7.759 7.511 0.248 RESID 20 (L): N 120.844 120.844 121.046 -0.202 RESID 20 (L): HA 4.008 4.008 4.058 -0.050 RESID 20 (L): CA 32.109 32.109 58.146 -26.037 RESID 20 (L): CB 41.200 41.200 41.992 -0.792 RESID 20 (L): H 8.459 8.459 7.616 0.843 RESID 21 (K): N 119.771 119.771 118.717 1.054 RESID 21 (K): HA 3.850 3.850 3.875 -0.025 RESID 21 (K): CA 34.335 34.335 59.856 -25.521 RESID 21 (K): CB 32.986 32.986 32.268 0.718 RESID 21 (K): H 8.531 8.531 8.433 0.098 RESID 22 (R): N 119.843 119.843 117.584 2.259 RESID 22 (R): HA 4.130 4.130 4.084 0.046 RESID 22 (R): CA 33.390 33.390 58.980 -25.590 RESID 22 (R): CB 30.103 30.103 30.018 0.085 RESID 22 (R): H 7.653 7.653 7.504 0.149 RESID 23 (V): N 120.992 120.992 118.915 2.077 RESID 23 (V): HA 3.630 3.630 3.768 -0.138 RESID 23 (V): CA 40.891 40.891 65.346 -24.455 RESID 23 (V): CB 31.663 31.663 32.156 -0.493 RESID 23 (V): H 8.443 8.443 7.759 0.684 RESID 24 (I): N 121.095 121.095 120.371 0.724 RESID 24 (I): HA 3.156 3.156 3.243 -0.087 RESID 24 (I): CA 40.235 40.235 65.112 -24.877 RESID 24 (I): CB 38.413 38.413 37.292 1.121 RESID 24 (I): H 8.618 8.618 7.857 0.761 RESID 25 (A): N 122.768 122.768 120.103 2.665 RESID 25 (A): HA 4.172 4.172 4.183 -0.011 RESID 25 (A): CA 28.655 28.655 54.066 -25.411 RESID 25 (A): CB 44.275 44.275 18.677 25.598 RESID 25 (A): H 7.795 7.795 7.532 0.263 RESID 26 (L): N 117.435 117.435 118.686 -1.251 RESID 26 (L): HA 4.210 4.210 4.081 0.129 RESID 26 (L): CA 31.005 31.005 57.437 -26.432 RESID 26 (L): CB 43.345 43.345 42.283 1.062 RESID 26 (L): H 7.489 7.489 7.532 -0.043 RESID 27 (K): N 116.796 116.796 115.864 0.932 RESID 27 (K): HA 4.079 4.079 4.199 -0.120 RESID 27 (K): CA 29.196 29.196 56.796 -27.600 RESID 27 (K): CB 32.049 32.049 33.294 -1.245 RESID 27 (K): H 8.358 8.358 7.798 0.560 RESID 28 (K): N 116.168 116.168 118.510 -2.342 RESID 28 (K): HA 4.108 4.108 4.022 0.086 RESID 28 (K): CA 30.475 30.475 55.933 -25.458 RESID 28 (K): CB 30.495 30.495 30.686 -0.191 RESID 28 (K): H 8.544 8.544 7.657 0.887 RESID 29 (P): HA 4.146 4.146 4.512 -0.366 RESID 29 (P): CA 37.125 37.125 62.476 -25.351 RESID 29 (P): CB 32.100 32.100 32.076 0.024 RESID 30 (S): N 116.657 116.657 114.076 2.581 RESID 30 (S): HA 4.971 4.971 4.549 0.422 RESID 30 (S): CA 32.065 32.065 60.170 -28.105 RESID 30 (S): CB 39.086 39.086 63.821 -24.735 RESID 30 (S): H 9.003 9.003 8.676 0.327 RESID 31 (A): N 118.256 118.256 121.752 -3.496 RESID 31 (A): HA 4.773 4.773 4.794 -0.021 RESID 31 (A): CA 27.985 27.985 52.359 -24.374 RESID 31 (A): CB 45.505 45.505 19.838 25.667 RESID 31 (A): H 9.031 9.031 7.867 1.164 RESID 32 (S): N 117.751 117.751 117.751 0.000 RESID 32 (S): HA 4.315 4.315 4.777 -0.462 RESID 32 (S): CA 32.525 32.525 58.059 -25.534 RESID 32 (S): CB 38.556 38.556 63.989 -25.433 RESID 32 (S): H 8.737 8.737 8.206 0.531 RESID 33 (D): N 124.239 124.239 123.960 0.279 RESID 33 (D): HA 4.410 4.410 4.536 -0.126 RESID 33 (D): CA 31.926 31.926 56.755 -24.829 RESID 33 (D): CB 39.580 39.580 40.614 -1.034 RESID 33 (D): H 9.156 9.156 8.871 0.285 RESID 34 (A): N 124.661 124.661 122.330 2.331 RESID 34 (A): HA 4.152 4.152 4.085 0.067 RESID 34 (A): CA 29.705 29.705 54.687 -24.982 RESID 34 (A): CB 44.220 44.220 18.544 25.676 RESID 34 (A): H 8.716 8.716 7.837 0.879 RESID 35 (D): N 121.111 121.111 118.894 2.217 RESID 35 (D): HA 4.362 4.362 4.687 -0.325 RESID 35 (D): CA 31.085 31.085 57.208 -26.123 RESID 35 (D): CB 39.377 39.377 41.282 -1.905 RESID 35 (D): H 7.897 7.897 7.550 0.347 RESID 36 (W): N 121.306 121.306 121.851 -0.545 RESID 36 (W): HA 3.880 3.880 4.430 -0.550 RESID 36 (W): CA 35.255 35.255 61.266 -26.011 RESID 36 (W): CB 28.515 28.515 29.403 -0.888 RESID 36 (W): H 8.061 8.061 8.383 -0.322 RESID 37 (T): N 122.204 122.204 115.302 6.902 RESID 37 (T): HA 3.975 3.975 3.959 0.016 RESID 37 (T): CA 41.605 41.605 66.827 -25.222 RESID 37 (T): CB 42.055 42.055 68.644 -26.589 RESID 37 (T): H 8.658 8.658 8.652 0.007 RESID 38 (E): N 122.790 122.790 119.059 3.731 RESID 38 (E): HA 4.240 4.240 4.202 0.038 RESID 38 (E): CA 33.094 33.094 58.882 -25.788 RESID 38 (E): CB 28.775 28.775 29.527 -0.752 RESID 38 (E): H 7.229 7.229 7.799 -0.570 RESID 39 (V): N 118.792 118.792 118.479 0.313 RESID 39 (V): HA 3.287 3.287 3.792 -0.505 RESID 39 (V): CA 40.331 40.331 65.755 -25.424 RESID 39 (V): CB 30.913 30.913 31.761 -0.848 RESID 39 (V): H 7.392 7.392 7.776 -0.384 RESID 40 (L): N 119.835 119.835 117.835 2.000 RESID 40 (L): HA 4.048 4.048 4.314 -0.266 RESID 40 (L): CA 32.754 32.754 56.973 -24.219 RESID 40 (L): CB 42.150 42.150 41.693 0.457 RESID 40 (L): H 8.305 8.305 8.047 0.258 RESID 41 (R): N 123.317 123.317 120.173 3.144 RESID 41 (R): HA 4.059 4.059 3.886 0.173 RESID 41 (R): CA 33.613 33.613 59.852 -26.239 RESID 41 (R): CB 30.288 30.288 29.901 0.387 RESID 41 (R): H 8.132 8.132 7.492 0.640 RESID 42 (L): N 119.831 119.831 118.442 1.389 RESID 42 (L): HA 4.123 4.123 4.116 0.007 RESID 42 (L): CA 30.690 30.690 57.500 -26.810 RESID 42 (L): CB 42.780 42.780 41.946 0.834 RESID 42 (L): H 7.627 7.627 8.277 -0.650 RESID 43 (L): N 121.439 121.439 118.447 2.992 RESID 43 (L): HA 3.870 3.870 4.315 -0.445 RESID 43 (L): CA 31.635 31.635 55.083 -23.448 RESID 43 (L): CB 43.324 43.324 41.916 1.408 RESID 43 (L): H 8.476 8.476 7.760 0.716 RESID 44 (A): N 118.277 118.277 122.852 -4.575 RESID 44 (A): HA 3.921 3.921 4.003 -0.082 RESID 44 (A): CA 26.718 26.718 55.179 -28.462 RESID 44 (A): CB 42.811 42.811 18.200 24.611 RESID 44 (A): H 7.871 7.871 8.175 -0.304 RESID 45 (K): N 122.047 122.047 116.761 5.286 RESID 45 (K): HA 4.386 4.386 4.062 0.324 RESID 45 (K): CA 28.835 28.835 58.445 -29.610 RESID 45 (K): CB 34.092 34.092 32.165 1.927 RESID 45 (K): H 8.864 8.864 7.986 0.878 RESID 46 (E): N 110.362 110.362 116.643 -6.281 RESID 46 (E): HA 3.900 3.900 4.471 -0.571 RESID 46 (E): CA 32.245 32.245 55.057 -22.812 RESID 46 (E): CB 29.406 29.406 30.359 -0.953 RESID 46 (E): H 8.780 8.780 8.121 0.659 RESID 47 (G): N 112.932 112.932 109.573 3.359 RESID 47 (G): CA 45.100 45.100 46.045 -0.945 RESID 47 (G): H 8.877 8.877 8.077 0.800 N HA C CA CB H RESID 3 (L): -0.188 0.064 ----- -25.652 1.181 0.200 RESID 4 (G): -0.558 ----- ----- 0.825 ----- 0.584 RESID 5 (S): 1.311 -0.364 ----- -25.157 -27.854 -0.144 RESID 6 (V): 3.199 -0.073 ----- -26.628 0.839 0.059 RESID 7 (A): 5.511 0.188 ----- -26.053 26.846 0.039 RESID 8 (K): 3.919 0.195 ----- -26.796 0.732 -0.151 RESID 9 (K): 3.890 -0.112 ----- -25.855 0.266 -0.017 RESID 10 (I): 4.141 0.002 ----- -26.840 -0.744 0.430 RESID 11 (T): -0.783 0.028 ----- -27.097 -24.741 0.199 RESID 12 (W): -0.879 -0.095 ----- -26.845 -0.738 0.540 RESID 13 (R): 0.088 0.187 ----- -26.791 0.128 0.763 RESID 14 (K): 4.154 0.021 ----- -25.095 -0.145 0.476 RESID 15 (Q): -0.829 0.059 ----- -25.614 -0.345 0.973 RESID 16 (D): -1.402 0.179 ----- -26.033 2.851 -0.916 RESID 17 (L): 1.967 -0.131 ----- -25.877 0.047 -0.169 RESID 18 (D): 1.588 0.083 ----- -26.287 -0.338 0.623 RESID 19 (R): 1.982 -0.092 ----- -25.096 -0.045 0.248 RESID 20 (L): -0.202 -0.050 ----- -26.037 -0.792 0.843 RESID 21 (K): 1.054 -0.025 ----- -25.521 0.718 0.098 RESID 22 (R): 2.259 0.046 ----- -25.590 0.085 0.149 RESID 23 (V): 2.077 -0.138 ----- -24.455 -0.493 0.684 RESID 24 (I): 0.724 -0.087 ----- -24.877 1.121 0.761 RESID 25 (A): 2.665 -0.011 ----- -25.411 25.598 0.263 RESID 26 (L): -1.251 0.129 ----- -26.432 1.062 -0.043 RESID 27 (K): 0.932 -0.120 ----- -27.600 -1.245 0.560 RESID 28 (K): -2.342 0.086 ----- -25.458 -0.191 0.887 RESID 29 (P): ----- -0.366 ----- -25.351 0.024 ----- RESID 30 (S): 2.581 0.422 ----- -28.105 -24.735 0.327 RESID 31 (A): -3.496 -0.021 ----- -24.374 25.667 1.164 RESID 32 (S): 0.000 -0.462 ----- -25.534 -25.433 0.531 RESID 33 (D): 0.279 -0.126 ----- -24.829 -1.034 0.285 RESID 34 (A): 2.331 0.067 ----- -24.982 25.676 0.879 RESID 35 (D): 2.217 -0.325 ----- -26.123 -1.905 0.347 RESID 36 (W): -0.545 -0.550 ----- -26.011 -0.888 -0.322 RESID 37 (T): 6.902 0.016 ----- -25.222 -26.589 0.007 RESID 38 (E): 3.731 0.038 ----- -25.788 -0.752 -0.570 RESID 39 (V): 0.313 -0.505 ----- -25.424 -0.848 -0.384 RESID 40 (L): 2.000 -0.266 ----- -24.219 0.457 0.258 RESID 41 (R): 3.144 0.173 ----- -26.239 0.387 0.640 RESID 42 (L): 1.389 0.007 ----- -26.810 0.834 -0.650 RESID 43 (L): 2.992 -0.445 ----- -23.448 1.408 0.716 RESID 44 (A): -4.575 -0.082 ----- -28.462 24.611 -0.304 RESID 45 (K): 5.286 0.324 ----- -29.610 1.927 0.878 RESID 46 (E): -6.281 -0.571 ----- -22.812 -0.953 0.659 RESID 47 (G): 3.359 ----- ----- -0.945 ----- 0.800 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 44 Average Difference: -1.242 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 46 Average Difference: 0.059 +/- 0.221 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: 25.311 ppm Count: 46 Average Difference: 24.729 +/- 5.455 ppm DATA CS_STAT_INFO CB RMS: 12.327 ppm Count: 44 Average Difference: -0.027 +/- 12.469 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 44 Average Difference: -0.300 +/- 0.474 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.542 -0.076 RESID 2 (P): CA 37.135 37.135 63.612 -26.477 RESID 2 (P): CB 32.410 32.410 31.858 0.552 RESID 3 (L): N 123.217 123.217 120.365 2.852 RESID 3 (L): HA 4.336 4.336 4.285 0.051 RESID 3 (L): CA 29.405 29.405 56.212 -26.807 RESID 3 (L): CB 42.450 42.450 41.709 0.741 RESID 3 (L): H 8.523 8.523 8.026 0.497 RESID 4 (G): N 110.431 110.431 106.201 4.230 RESID 4 (G): CA 45.314 45.314 44.686 0.628 RESID 4 (G): H 8.399 8.399 7.916 0.483 RESID 5 (S): N 116.309 116.309 117.481 -1.172 RESID 5 (S): HA 4.460 4.460 4.804 -0.344 RESID 5 (S): CA 32.148 32.148 57.802 -25.654 RESID 5 (S): CB 38.011 38.011 64.679 -26.668 RESID 5 (S): H 8.169 8.169 8.169 0.000 RESID 6 (V): N 122.407 122.407 122.137 0.270 RESID 6 (V): HA 4.123 4.123 4.275 -0.152 RESID 6 (V): CA 36.145 36.145 60.771 -24.626 RESID 6 (V): CB 32.794 32.794 32.174 0.620 RESID 6 (V): H 8.138 8.138 8.123 0.015 RESID 7 (A): N 128.473 128.473 124.172 4.301 RESID 7 (A): HA 4.285 4.285 4.363 -0.078 RESID 7 (A): CA 26.375 26.375 52.474 -26.099 RESID 7 (A): CB 45.395 45.395 18.660 26.735 RESID 7 (A): H 8.311 8.311 8.240 0.071 RESID 8 (K): N 121.756 121.756 123.627 -1.871 RESID 8 (K): HA 4.257 4.257 4.423 -0.166 RESID 8 (K): CA 30.073 30.073 56.319 -26.246 RESID 8 (K): CB 33.210 33.210 33.793 -0.583 RESID 8 (K): H 8.224 8.224 8.494 -0.270 RESID 9 (K): N 124.006 124.006 123.259 0.747 RESID 9 (K): HA 4.307 4.307 4.501 -0.194 RESID 9 (K): CA 30.071 30.071 55.706 -25.635 RESID 9 (K): CB 33.265 33.265 32.834 0.431 RESID 9 (K): H 8.286 8.286 8.488 -0.202 RESID 10 (I): N 125.481 125.481 121.720 3.761 RESID 10 (I): HA 4.108 4.108 4.173 -0.065 RESID 10 (I): CA 33.853 33.853 59.728 -25.875 RESID 10 (I): CB 38.394 38.394 38.453 -0.059 RESID 10 (I): H 8.348 8.348 7.887 0.461 RESID 11 (T): N 122.767 122.767 124.082 -1.315 RESID 11 (T): HA 4.479 4.479 4.463 0.016 RESID 11 (T): CA 35.156 35.156 61.679 -26.523 RESID 11 (T): CB 44.249 44.249 68.441 -24.192 RESID 11 (T): H 8.492 8.492 8.363 0.129 RESID 12 (W): N 127.919 127.919 127.363 0.556 RESID 12 (W): HA 4.432 4.432 4.512 -0.080 RESID 12 (W): CA 30.705 30.705 57.276 -26.570 RESID 12 (W): CB 28.330 28.330 29.791 -1.461 RESID 12 (W): H 9.037 9.037 8.245 0.792 RESID 13 (R): N 125.359 125.359 124.082 1.277 RESID 13 (R): HA 4.634 4.634 4.601 0.033 RESID 13 (R): CA 28.685 28.685 55.062 -26.377 RESID 13 (R): CB 32.066 32.066 31.742 0.324 RESID 13 (R): H 9.039 9.039 8.451 0.588 RESID 14 (K): N 126.125 126.125 123.870 2.255 RESID 14 (K): HA 4.008 4.008 3.952 0.056 RESID 14 (K): CA 34.875 34.875 59.689 -24.814 RESID 14 (K): CB 32.114 32.114 32.278 -0.164 RESID 14 (K): H 9.251 9.251 8.899 0.352 RESID 15 (Q): N 115.429 115.429 117.540 -2.111 RESID 15 (Q): HA 4.254 4.254 4.178 0.076 RESID 15 (Q): CA 33.152 33.152 59.154 -26.003 RESID 15 (Q): CB 28.193 28.193 28.195 -0.002 RESID 15 (Q): H 9.132 9.132 8.555 0.577 RESID 16 (D): N 119.626 119.626 119.908 -0.282 RESID 16 (D): HA 4.590 4.590 4.489 0.101 RESID 16 (D): CA 31.105 31.105 57.126 -26.021 RESID 16 (D): CB 42.936 42.936 40.488 2.448 RESID 16 (D): H 7.315 7.315 8.271 -0.956 RESID 17 (L): N 121.081 121.081 119.298 1.783 RESID 17 (L): HA 4.155 4.155 4.133 0.022 RESID 17 (L): CA 31.852 31.852 57.785 -25.933 RESID 17 (L): CB 41.200 41.200 41.162 0.038 RESID 17 (L): H 7.864 7.864 8.085 -0.221 RESID 18 (D): N 120.789 120.789 118.896 1.893 RESID 18 (D): HA 4.412 4.412 4.346 0.066 RESID 18 (D): CA 31.556 31.556 57.801 -26.245 RESID 18 (D): CB 40.492 40.492 40.715 -0.223 RESID 18 (D): H 8.684 8.684 7.565 1.119 RESID 19 (R): N 121.558 121.558 119.292 2.266 RESID 19 (R): HA 4.045 4.045 4.114 -0.069 RESID 19 (R): CA 33.661 33.661 58.877 -25.216 RESID 19 (R): CB 30.150 30.150 30.184 -0.035 RESID 19 (R): H 7.759 7.759 7.634 0.125 RESID 20 (L): N 120.844 120.844 118.807 2.037 RESID 20 (L): HA 4.008 4.008 4.091 -0.083 RESID 20 (L): CA 32.109 32.109 58.054 -25.945 RESID 20 (L): CB 41.200 41.200 41.956 -0.756 RESID 20 (L): H 8.459 8.459 7.818 0.641 RESID 21 (K): N 119.771 119.771 118.984 0.787 RESID 21 (K): HA 3.850 3.850 3.992 -0.142 RESID 21 (K): CA 34.335 34.335 59.703 -25.369 RESID 21 (K): CB 32.986 32.986 32.241 0.745 RESID 21 (K): H 8.531 8.531 7.428 1.103 RESID 22 (R): N 119.843 119.843 118.763 1.080 RESID 22 (R): HA 4.130 4.130 4.083 0.047 RESID 22 (R): CA 33.390 33.390 58.947 -25.557 RESID 22 (R): CB 30.103 30.103 29.429 0.674 RESID 22 (R): H 7.653 7.653 7.617 0.036 RESID 23 (V): N 120.992 120.992 119.234 1.758 RESID 23 (V): HA 3.630 3.630 3.811 -0.181 RESID 23 (V): CA 40.891 40.891 65.765 -24.874 RESID 23 (V): CB 31.663 31.663 31.615 0.048 RESID 23 (V): H 8.443 8.443 7.454 0.989 RESID 24 (I): N 121.095 121.095 120.392 0.703 RESID 24 (I): HA 3.156 3.156 3.342 -0.186 RESID 24 (I): CA 40.235 40.235 65.252 -25.017 RESID 24 (I): CB 38.413 38.413 37.022 1.391 RESID 24 (I): H 8.618 8.618 7.457 1.161 RESID 25 (A): N 122.768 122.768 120.820 1.948 RESID 25 (A): HA 4.172 4.172 4.122 0.050 RESID 25 (A): CA 28.655 28.655 54.785 -26.130 RESID 25 (A): CB 44.275 44.275 18.566 25.709 RESID 25 (A): H 7.795 7.795 7.747 0.048 RESID 26 (L): N 117.435 117.435 118.437 -1.002 RESID 26 (L): HA 4.210 4.210 4.164 0.046 RESID 26 (L): CA 31.005 31.005 57.596 -26.591 RESID 26 (L): CB 43.345 43.345 42.304 1.041 RESID 26 (L): H 7.489 7.489 7.681 -0.192 RESID 27 (K): N 116.796 116.796 117.529 -0.733 RESID 27 (K): HA 4.079 4.079 4.107 -0.028 RESID 27 (K): CA 29.196 29.196 56.842 -27.646 RESID 27 (K): CB 32.049 32.049 32.830 -0.781 RESID 27 (K): H 8.358 8.358 8.239 0.119 RESID 28 (K): N 116.168 116.168 118.398 -2.230 RESID 28 (K): HA 4.108 4.108 4.120 -0.012 RESID 28 (K): CA 30.475 30.475 55.997 -25.522 RESID 28 (K): CB 30.495 30.495 30.413 0.082 RESID 28 (K): H 8.544 8.544 7.513 1.031 RESID 29 (P): HA 4.146 4.146 4.309 -0.163 RESID 29 (P): CA 37.125 37.125 62.631 -25.506 RESID 29 (P): CB 32.100 32.100 32.145 -0.045 RESID 30 (S): N 116.657 116.657 114.738 1.919 RESID 30 (S): HA 4.971 4.971 4.625 0.346 RESID 30 (S): CA 32.065 32.065 57.886 -25.821 RESID 30 (S): CB 39.086 39.086 63.424 -24.338 RESID 30 (S): H 9.003 9.003 8.151 0.852 RESID 31 (A): N 118.256 118.256 123.979 -5.723 RESID 31 (A): HA 4.773 4.773 4.711 0.062 RESID 31 (A): CA 27.985 27.985 53.469 -25.484 RESID 31 (A): CB 45.505 45.505 18.125 27.380 RESID 31 (A): H 9.031 9.031 8.521 0.510 RESID 32 (S): N 117.751 117.751 114.829 2.922 RESID 32 (S): HA 4.315 4.315 4.688 -0.373 RESID 32 (S): CA 32.525 32.525 57.866 -25.341 RESID 32 (S): CB 38.556 38.556 65.180 -26.624 RESID 32 (S): H 8.737 8.737 8.388 0.349 RESID 33 (D): N 124.239 124.239 125.152 -0.913 RESID 33 (D): HA 4.410 4.410 4.483 -0.073 RESID 33 (D): CA 31.926 31.926 56.936 -25.010 RESID 33 (D): CB 39.580 39.580 40.610 -1.030 RESID 33 (D): H 9.156 9.156 8.813 0.343 RESID 34 (A): N 124.661 124.661 121.474 3.187 RESID 34 (A): HA 4.152 4.152 4.102 0.050 RESID 34 (A): CA 29.705 29.705 54.907 -25.202 RESID 34 (A): CB 44.220 44.220 18.341 25.879 RESID 34 (A): H 8.716 8.716 8.135 0.581 RESID 35 (D): N 121.111 121.111 119.595 1.516 RESID 35 (D): HA 4.362 4.362 4.427 -0.065 RESID 35 (D): CA 31.085 31.085 56.994 -25.909 RESID 35 (D): CB 39.377 39.377 40.492 -1.115 RESID 35 (D): H 7.897 7.897 7.760 0.137 RESID 36 (W): N 121.306 121.306 119.839 1.467 RESID 36 (W): HA 3.880 3.880 4.475 -0.595 RESID 36 (W): CA 35.255 35.255 60.512 -25.257 RESID 36 (W): CB 28.515 28.515 29.146 -0.631 RESID 36 (W): H 8.061 8.061 8.551 -0.490 RESID 37 (T): N 122.204 122.204 115.292 6.912 RESID 37 (T): HA 3.975 3.975 3.919 0.056 RESID 37 (T): CA 41.605 41.605 67.356 -25.750 RESID 37 (T): CB 42.055 42.055 68.337 -26.282 RESID 37 (T): H 8.658 8.658 7.576 1.082 RESID 38 (E): N 122.790 122.790 120.134 2.656 RESID 38 (E): HA 4.240 4.240 4.169 0.071 RESID 38 (E): CA 33.094 33.094 58.997 -25.903 RESID 38 (E): CB 28.775 28.775 29.776 -1.001 RESID 38 (E): H 7.229 7.229 7.540 -0.311 RESID 39 (V): N 118.792 118.792 118.831 -0.039 RESID 39 (V): HA 3.287 3.287 3.707 -0.420 RESID 39 (V): CA 40.331 40.331 65.706 -25.375 RESID 39 (V): CB 30.913 30.913 31.268 -0.355 RESID 39 (V): H 7.392 7.392 7.405 -0.013 RESID 40 (L): N 119.835 119.835 117.647 2.188 RESID 40 (L): HA 4.048 4.048 4.451 -0.403 RESID 40 (L): CA 32.754 32.754 57.490 -24.736 RESID 40 (L): CB 42.150 42.150 41.680 0.470 RESID 40 (L): H 8.305 8.305 8.604 -0.299 RESID 41 (R): N 123.317 123.317 119.820 3.497 RESID 41 (R): HA 4.059 4.059 4.070 -0.011 RESID 41 (R): CA 33.613 33.613 58.713 -25.100 RESID 41 (R): CB 30.288 30.288 29.641 0.647 RESID 41 (R): H 8.132 8.132 7.699 0.433 RESID 42 (L): N 119.831 119.831 119.730 0.101 RESID 42 (L): HA 4.123 4.123 4.190 -0.067 RESID 42 (L): CA 30.690 30.690 58.093 -27.402 RESID 42 (L): CB 42.780 42.780 42.198 0.582 RESID 42 (L): H 7.627 7.627 7.656 -0.029 RESID 43 (L): N 121.439 121.439 119.401 2.038 RESID 43 (L): HA 3.870 3.870 4.128 -0.258 RESID 43 (L): CA 31.635 31.635 55.299 -23.664 RESID 43 (L): CB 43.324 43.324 40.495 2.829 RESID 43 (L): H 8.476 8.476 7.739 0.737 RESID 44 (A): N 118.277 118.277 122.631 -4.354 RESID 44 (A): HA 3.921 3.921 3.956 -0.035 RESID 44 (A): CA 26.718 26.718 54.780 -28.062 RESID 44 (A): CB 42.811 42.811 18.055 24.756 RESID 44 (A): H 7.871 7.871 8.192 -0.321 RESID 45 (K): N 122.047 122.047 118.628 3.419 RESID 45 (K): HA 4.386 4.386 4.068 0.318 RESID 45 (K): CA 28.835 28.835 58.617 -29.782 RESID 45 (K): CB 34.092 34.092 32.171 1.921 RESID 45 (K): H 8.864 8.864 7.613 1.251 RESID 46 (E): N 110.362 110.362 117.811 -7.449 RESID 46 (E): HA 3.900 3.900 4.422 -0.522 RESID 46 (E): CA 32.245 32.245 55.432 -23.187 RESID 46 (E): CB 29.406 29.406 29.088 0.318 RESID 46 (E): H 8.780 8.780 7.781 0.999 RESID 47 (G): N 112.932 112.932 109.632 3.300 RESID 47 (G): CA 45.100 45.100 45.855 -0.755 RESID 47 (G): H 8.877 8.877 8.039 0.838 N HA C CA CB H RESID 3 (L): 2.852 0.051 ----- -26.807 0.741 0.497 RESID 4 (G): 4.230 ----- ----- 0.628 ----- 0.483 RESID 5 (S): -1.172 -0.344 ----- -25.654 -26.668 0.000 RESID 6 (V): 0.270 -0.152 ----- -24.626 0.620 0.015 RESID 7 (A): 4.301 -0.078 ----- -26.099 26.735 0.071 RESID 8 (K): -1.871 -0.166 ----- -26.246 -0.583 -0.270 RESID 9 (K): 0.747 -0.194 ----- -25.635 0.431 -0.202 RESID 10 (I): 3.761 -0.065 ----- -25.875 -0.059 0.461 RESID 11 (T): -1.315 0.016 ----- -26.523 -24.192 0.129 RESID 12 (W): 0.556 -0.080 ----- -26.570 -1.461 0.792 RESID 13 (R): 1.277 0.033 ----- -26.377 0.324 0.588 RESID 14 (K): 2.255 0.056 ----- -24.814 -0.164 0.352 RESID 15 (Q): -2.111 0.076 ----- -26.003 -0.002 0.577 RESID 16 (D): -0.282 0.101 ----- -26.021 2.448 -0.956 RESID 17 (L): 1.783 0.022 ----- -25.933 0.038 -0.221 RESID 18 (D): 1.893 0.066 ----- -26.245 -0.223 1.119 RESID 19 (R): 2.266 -0.069 ----- -25.216 -0.035 0.125 RESID 20 (L): 2.037 -0.083 ----- -25.945 -0.756 0.641 RESID 21 (K): 0.787 -0.142 ----- -25.369 0.745 1.103 RESID 22 (R): 1.080 0.047 ----- -25.557 0.674 0.036 RESID 23 (V): 1.758 -0.181 ----- -24.874 0.048 0.989 RESID 24 (I): 0.703 -0.186 ----- -25.017 1.391 1.161 RESID 25 (A): 1.948 0.050 ----- -26.130 25.709 0.048 RESID 26 (L): -1.002 0.046 ----- -26.591 1.041 -0.192 RESID 27 (K): -0.733 -0.028 ----- -27.646 -0.781 0.119 RESID 28 (K): -2.230 -0.012 ----- -25.522 0.082 1.031 RESID 29 (P): ----- -0.163 ----- -25.506 -0.045 ----- RESID 30 (S): 1.919 0.346 ----- -25.821 -24.338 0.852 RESID 31 (A): -5.723 0.062 ----- -25.484 27.380 0.510 RESID 32 (S): 2.922 -0.373 ----- -25.341 -26.624 0.349 RESID 33 (D): -0.913 -0.073 ----- -25.010 -1.030 0.343 RESID 34 (A): 3.187 0.050 ----- -25.202 25.879 0.581 RESID 35 (D): 1.516 -0.065 ----- -25.909 -1.115 0.137 RESID 36 (W): 1.467 -0.595 ----- -25.257 -0.631 -0.490 RESID 37 (T): 6.912 0.056 ----- -25.750 -26.282 1.082 RESID 38 (E): 2.656 0.071 ----- -25.903 -1.001 -0.311 RESID 39 (V): -0.039 -0.420 ----- -25.375 -0.355 -0.013 RESID 40 (L): 2.188 -0.403 ----- -24.736 0.470 -0.299 RESID 41 (R): 3.497 -0.011 ----- -25.100 0.647 0.433 RESID 42 (L): 0.101 -0.067 ----- -27.402 0.582 -0.029 RESID 43 (L): 2.038 -0.258 ----- -23.664 2.829 0.737 RESID 44 (A): -4.354 -0.035 ----- -28.062 24.756 -0.321 RESID 45 (K): 3.419 0.318 ----- -29.782 1.921 1.251 RESID 46 (E): -7.449 -0.522 ----- -23.187 0.318 0.999 RESID 47 (G): 3.300 ----- ----- -0.755 ----- 0.838 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 44 Average Difference: -0.919 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 46 Average Difference: 0.068 +/- 0.190 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: 25.279 ppm Count: 46 Average Difference: 24.704 +/- 5.418 ppm DATA CS_STAT_INFO CB RMS: 12.366 ppm Count: 44 Average Difference: -0.228 +/- 12.507 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 44 Average Difference: -0.344 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.513 -0.047 RESID 2 (P): CA 37.135 37.135 62.348 -25.213 RESID 2 (P): CB 32.410 32.410 32.654 -0.244 RESID 3 (L): N 123.217 123.217 115.908 7.309 RESID 3 (L): HA 4.336 4.336 4.017 0.319 RESID 3 (L): CA 29.405 29.405 54.647 -25.242 RESID 3 (L): CB 42.450 42.450 40.291 2.159 RESID 3 (L): H 8.523 8.523 8.240 0.283 RESID 4 (G): N 110.431 110.431 107.343 3.088 RESID 4 (G): CA 45.314 45.314 45.023 0.291 RESID 4 (G): H 8.399 8.399 8.103 0.296 RESID 5 (S): N 116.309 116.309 116.876 -0.567 RESID 5 (S): HA 4.460 4.460 4.226 0.234 RESID 5 (S): CA 32.148 32.148 59.108 -26.960 RESID 5 (S): CB 38.011 38.011 63.894 -25.883 RESID 5 (S): H 8.169 8.169 8.263 -0.094 RESID 6 (V): N 122.407 122.407 120.292 2.115 RESID 6 (V): HA 4.123 4.123 4.268 -0.145 RESID 6 (V): CA 36.145 36.145 61.453 -25.308 RESID 6 (V): CB 32.794 32.794 33.436 -0.642 RESID 6 (V): H 8.138 8.138 8.163 -0.025 RESID 7 (A): N 128.473 128.473 129.101 -0.628 RESID 7 (A): HA 4.285 4.285 4.374 -0.089 RESID 7 (A): CA 26.375 26.375 52.876 -26.501 RESID 7 (A): CB 45.395 45.395 18.888 26.507 RESID 7 (A): H 8.311 8.311 8.122 0.189 RESID 8 (K): N 121.756 121.756 122.519 -0.763 RESID 8 (K): HA 4.257 4.257 4.821 -0.564 RESID 8 (K): CA 30.073 30.073 55.264 -25.191 RESID 8 (K): CB 33.210 33.210 35.337 -2.127 RESID 8 (K): H 8.224 8.224 8.291 -0.067 RESID 9 (K): N 124.006 124.006 121.938 2.068 RESID 9 (K): HA 4.307 4.307 4.471 -0.164 RESID 9 (K): CA 30.071 30.071 56.178 -26.107 RESID 9 (K): CB 33.265 33.265 33.119 0.146 RESID 9 (K): H 8.286 8.286 8.431 -0.145 RESID 10 (I): N 125.481 125.481 119.902 5.579 RESID 10 (I): HA 4.108 4.108 4.231 -0.123 RESID 10 (I): CA 33.853 33.853 60.766 -26.913 RESID 10 (I): CB 38.394 38.394 39.861 -1.467 RESID 10 (I): H 8.348 8.348 7.660 0.688 RESID 11 (T): N 122.767 122.767 124.023 -1.256 RESID 11 (T): HA 4.479 4.479 4.432 0.047 RESID 11 (T): CA 35.156 35.156 62.120 -26.964 RESID 11 (T): CB 44.249 44.249 69.129 -24.880 RESID 11 (T): H 8.492 8.492 8.322 0.170 RESID 12 (W): N 127.919 127.919 128.314 -0.395 RESID 12 (W): HA 4.432 4.432 4.553 -0.121 RESID 12 (W): CA 30.705 30.705 57.554 -26.849 RESID 12 (W): CB 28.330 28.330 29.245 -0.915 RESID 12 (W): H 9.037 9.037 8.617 0.420 RESID 13 (R): N 125.359 125.359 124.300 1.059 RESID 13 (R): HA 4.634 4.634 4.643 -0.009 RESID 13 (R): CA 28.685 28.685 54.999 -26.314 RESID 13 (R): CB 32.066 32.066 32.303 -0.237 RESID 13 (R): H 9.039 9.039 8.348 0.691 RESID 14 (K): N 126.125 126.125 120.457 5.668 RESID 14 (K): HA 4.008 4.008 3.984 0.024 RESID 14 (K): CA 34.875 34.875 59.813 -24.938 RESID 14 (K): CB 32.114 32.114 32.065 0.049 RESID 14 (K): H 9.251 9.251 8.731 0.520 RESID 15 (Q): N 115.429 115.429 119.843 -4.414 RESID 15 (Q): HA 4.254 4.254 4.102 0.152 RESID 15 (Q): CA 33.152 33.152 59.096 -25.944 RESID 15 (Q): CB 28.193 28.193 28.017 0.176 RESID 15 (Q): H 9.132 9.132 8.319 0.813 RESID 16 (D): N 119.626 119.626 119.877 -0.251 RESID 16 (D): HA 4.590 4.590 4.431 0.159 RESID 16 (D): CA 31.105 31.105 57.214 -26.109 RESID 16 (D): CB 42.936 42.936 40.470 2.466 RESID 16 (D): H 7.315 7.315 8.406 -1.091 RESID 17 (L): N 121.081 121.081 120.954 0.127 RESID 17 (L): HA 4.155 4.155 4.093 0.062 RESID 17 (L): CA 31.852 31.852 58.472 -26.620 RESID 17 (L): CB 41.200 41.200 41.949 -0.749 RESID 17 (L): H 7.864 7.864 8.196 -0.332 RESID 18 (D): N 120.789 120.789 118.513 2.276 RESID 18 (D): HA 4.412 4.412 4.323 0.089 RESID 18 (D): CA 31.556 31.556 57.391 -25.835 RESID 18 (D): CB 40.492 40.492 40.889 -0.397 RESID 18 (D): H 8.684 8.684 8.068 0.616 RESID 19 (R): N 121.558 121.558 119.430 2.128 RESID 19 (R): HA 4.045 4.045 4.124 -0.079 RESID 19 (R): CA 33.661 33.661 59.054 -25.393 RESID 19 (R): CB 30.150 30.150 30.438 -0.288 RESID 19 (R): H 7.759 7.759 7.454 0.305 RESID 20 (L): N 120.844 120.844 120.855 -0.011 RESID 20 (L): HA 4.008 4.008 4.085 -0.077 RESID 20 (L): CA 32.109 32.109 58.157 -26.048 RESID 20 (L): CB 41.200 41.200 42.025 -0.825 RESID 20 (L): H 8.459 8.459 8.431 0.028 RESID 21 (K): N 119.771 119.771 117.831 1.940 RESID 21 (K): HA 3.850 3.850 3.976 -0.126 RESID 21 (K): CA 34.335 34.335 59.269 -24.934 RESID 21 (K): CB 32.986 32.986 32.262 0.724 RESID 21 (K): H 8.531 8.531 8.302 0.230 RESID 22 (R): N 119.843 119.843 118.897 0.946 RESID 22 (R): HA 4.130 4.130 4.159 -0.029 RESID 22 (R): CA 33.390 33.390 58.586 -25.196 RESID 22 (R): CB 30.103 30.103 30.585 -0.482 RESID 22 (R): H 7.653 7.653 7.789 -0.136 RESID 23 (V): N 120.992 120.992 120.953 0.039 RESID 23 (V): HA 3.630 3.630 3.598 0.032 RESID 23 (V): CA 40.891 40.891 66.605 -25.714 RESID 23 (V): CB 31.663 31.663 31.795 -0.132 RESID 23 (V): H 8.443 8.443 7.670 0.773 RESID 24 (I): N 121.095 121.095 118.793 2.302 RESID 24 (I): HA 3.156 3.156 3.384 -0.228 RESID 24 (I): CA 40.235 40.235 64.823 -24.588 RESID 24 (I): CB 38.413 38.413 37.089 1.324 RESID 24 (I): H 8.618 8.618 7.764 0.854 RESID 25 (A): N 122.768 122.768 120.544 2.224 RESID 25 (A): HA 4.172 4.172 4.159 0.013 RESID 25 (A): CA 28.655 28.655 54.437 -25.782 RESID 25 (A): CB 44.275 44.275 18.461 25.814 RESID 25 (A): H 7.795 7.795 7.554 0.241 RESID 26 (L): N 117.435 117.435 118.393 -0.958 RESID 26 (L): HA 4.210 4.210 4.195 0.015 RESID 26 (L): CA 31.005 31.005 56.927 -25.922 RESID 26 (L): CB 43.345 43.345 42.379 0.966 RESID 26 (L): H 7.489 7.489 7.576 -0.087 RESID 27 (K): N 116.796 116.796 117.365 -0.569 RESID 27 (K): HA 4.079 4.079 4.127 -0.048 RESID 27 (K): CA 29.196 29.196 56.712 -27.516 RESID 27 (K): CB 32.049 32.049 32.875 -0.826 RESID 27 (K): H 8.358 8.358 8.288 0.070 RESID 28 (K): N 116.168 116.168 117.433 -1.265 RESID 28 (K): HA 4.108 4.108 4.121 -0.013 RESID 28 (K): CA 30.475 30.475 55.967 -25.492 RESID 28 (K): CB 30.495 30.495 30.818 -0.323 RESID 28 (K): H 8.544 8.544 7.451 1.093 RESID 29 (P): HA 4.146 4.146 4.547 -0.401 RESID 29 (P): CA 37.125 37.125 62.326 -25.201 RESID 29 (P): CB 32.100 32.100 31.883 0.217 RESID 30 (S): N 116.657 116.657 114.945 1.712 RESID 30 (S): HA 4.971 4.971 4.621 0.350 RESID 30 (S): CA 32.065 32.065 57.972 -25.907 RESID 30 (S): CB 39.086 39.086 63.471 -24.385 RESID 30 (S): H 9.003 9.003 8.251 0.752 RESID 31 (A): N 118.256 118.256 124.135 -5.879 RESID 31 (A): HA 4.773 4.773 4.601 0.172 RESID 31 (A): CA 27.985 27.985 53.368 -25.383 RESID 31 (A): CB 45.505 45.505 18.761 26.744 RESID 31 (A): H 9.031 9.031 8.230 0.801 RESID 32 (S): N 117.751 117.751 116.126 1.625 RESID 32 (S): HA 4.315 4.315 4.626 -0.311 RESID 32 (S): CA 32.525 32.525 58.001 -25.476 RESID 32 (S): CB 38.556 38.556 65.480 -26.924 RESID 32 (S): H 8.737 8.737 8.077 0.660 RESID 33 (D): N 124.239 124.239 125.738 -1.499 RESID 33 (D): HA 4.410 4.410 4.504 -0.094 RESID 33 (D): CA 31.926 31.926 57.365 -25.439 RESID 33 (D): CB 39.580 39.580 40.777 -1.197 RESID 33 (D): H 9.156 9.156 9.189 -0.033 RESID 34 (A): N 124.661 124.661 122.889 1.772 RESID 34 (A): HA 4.152 4.152 4.123 0.029 RESID 34 (A): CA 29.705 29.705 54.901 -25.196 RESID 34 (A): CB 44.220 44.220 18.448 25.772 RESID 34 (A): H 8.716 8.716 8.179 0.537 RESID 35 (D): N 121.111 121.111 120.334 0.777 RESID 35 (D): HA 4.362 4.362 4.439 -0.077 RESID 35 (D): CA 31.085 31.085 56.946 -25.860 RESID 35 (D): CB 39.377 39.377 40.653 -1.276 RESID 35 (D): H 7.897 7.897 7.800 0.097 RESID 36 (W): N 121.306 121.306 119.643 1.663 RESID 36 (W): HA 3.880 3.880 4.470 -0.590 RESID 36 (W): CA 35.255 35.255 59.845 -24.590 RESID 36 (W): CB 28.515 28.515 29.412 -0.897 RESID 36 (W): H 8.061 8.061 8.531 -0.470 RESID 37 (T): N 122.204 122.204 114.570 7.634 RESID 37 (T): HA 3.975 3.975 3.993 -0.018 RESID 37 (T): CA 41.605 41.605 66.626 -25.021 RESID 37 (T): CB 42.055 42.055 68.193 -26.138 RESID 37 (T): H 8.658 8.658 7.567 1.091 RESID 38 (E): N 122.790 122.790 120.096 2.694 RESID 38 (E): HA 4.240 4.240 4.300 -0.060 RESID 38 (E): CA 33.094 33.094 58.718 -25.624 RESID 38 (E): CB 28.775 28.775 29.737 -0.962 RESID 38 (E): H 7.229 7.229 7.529 -0.300 RESID 39 (V): N 118.792 118.792 118.932 -0.140 RESID 39 (V): HA 3.287 3.287 3.723 -0.436 RESID 39 (V): CA 40.331 40.331 65.745 -25.414 RESID 39 (V): CB 30.913 30.913 31.250 -0.337 RESID 39 (V): H 7.392 7.392 7.431 -0.039 RESID 40 (L): N 119.835 119.835 117.529 2.306 RESID 40 (L): HA 4.048 4.048 4.455 -0.407 RESID 40 (L): CA 32.754 32.754 57.310 -24.556 RESID 40 (L): CB 42.150 42.150 41.764 0.387 RESID 40 (L): H 8.305 8.305 8.578 -0.273 RESID 41 (R): N 123.317 123.317 119.685 3.632 RESID 41 (R): HA 4.059 4.059 3.993 0.066 RESID 41 (R): CA 33.613 33.613 59.351 -25.738 RESID 41 (R): CB 30.288 30.288 30.143 0.145 RESID 41 (R): H 8.132 8.132 7.737 0.395 RESID 42 (L): N 119.831 119.831 117.055 2.776 RESID 42 (L): HA 4.123 4.123 4.297 -0.174 RESID 42 (L): CA 30.690 30.690 57.007 -26.317 RESID 42 (L): CB 42.780 42.780 42.429 0.351 RESID 42 (L): H 7.627 7.627 7.613 0.014 RESID 43 (L): N 121.439 121.439 119.872 1.567 RESID 43 (L): HA 3.870 3.870 4.181 -0.311 RESID 43 (L): CA 31.635 31.635 55.440 -23.805 RESID 43 (L): CB 43.324 43.324 40.828 2.496 RESID 43 (L): H 8.476 8.476 7.508 0.968 RESID 44 (A): N 118.277 118.277 120.577 -2.300 RESID 44 (A): HA 3.921 3.921 4.259 -0.338 RESID 44 (A): CA 26.718 26.718 52.568 -25.850 RESID 44 (A): CB 42.811 42.811 17.559 25.252 RESID 44 (A): H 7.871 7.871 7.965 -0.094 RESID 45 (K): N 122.047 122.047 120.185 1.862 RESID 45 (K): HA 4.386 4.386 4.104 0.282 RESID 45 (K): CA 28.835 28.835 58.467 -29.632 RESID 45 (K): CB 34.092 34.092 32.591 1.501 RESID 45 (K): H 8.864 8.864 7.928 0.936 RESID 46 (E): N 110.362 110.362 116.898 -6.536 RESID 46 (E): HA 3.900 3.900 4.451 -0.551 RESID 46 (E): CA 32.245 32.245 55.306 -23.061 RESID 46 (E): CB 29.406 29.406 29.008 0.398 RESID 46 (E): H 8.780 8.780 7.763 1.017 RESID 47 (G): N 112.932 112.932 109.963 2.969 RESID 47 (G): CA 45.100 45.100 45.581 -0.481 RESID 47 (G): H 8.877 8.877 7.739 1.138 N HA C CA CB H RESID 3 (L): 7.309 0.319 ----- -25.242 2.159 0.283 RESID 4 (G): 3.088 ----- ----- 0.291 ----- 0.296 RESID 5 (S): -0.567 0.234 ----- -26.960 -25.883 -0.094 RESID 6 (V): 2.115 -0.145 ----- -25.308 -0.642 -0.025 RESID 7 (A): -0.628 -0.089 ----- -26.501 26.507 0.189 RESID 8 (K): -0.763 -0.564 ----- -25.191 -2.127 -0.067 RESID 9 (K): 2.068 -0.164 ----- -26.107 0.146 -0.145 RESID 10 (I): 5.579 -0.123 ----- -26.913 -1.467 0.688 RESID 11 (T): -1.256 0.047 ----- -26.964 -24.880 0.170 RESID 12 (W): -0.395 -0.121 ----- -26.849 -0.915 0.420 RESID 13 (R): 1.059 -0.009 ----- -26.314 -0.237 0.691 RESID 14 (K): 5.668 0.024 ----- -24.938 0.049 0.520 RESID 15 (Q): -4.414 0.152 ----- -25.944 0.176 0.813 RESID 16 (D): -0.251 0.159 ----- -26.109 2.466 -1.091 RESID 17 (L): 0.127 0.062 ----- -26.620 -0.749 -0.332 RESID 18 (D): 2.276 0.089 ----- -25.835 -0.397 0.616 RESID 19 (R): 2.128 -0.079 ----- -25.393 -0.288 0.305 RESID 20 (L): -0.011 -0.077 ----- -26.048 -0.825 0.028 RESID 21 (K): 1.940 -0.126 ----- -24.934 0.724 0.230 RESID 22 (R): 0.946 -0.029 ----- -25.196 -0.482 -0.136 RESID 23 (V): 0.039 0.032 ----- -25.714 -0.132 0.773 RESID 24 (I): 2.302 -0.228 ----- -24.588 1.324 0.854 RESID 25 (A): 2.224 0.013 ----- -25.782 25.814 0.241 RESID 26 (L): -0.958 0.015 ----- -25.922 0.966 -0.087 RESID 27 (K): -0.569 -0.048 ----- -27.516 -0.826 0.070 RESID 28 (K): -1.265 -0.013 ----- -25.492 -0.323 1.093 RESID 29 (P): ----- -0.401 ----- -25.201 0.217 ----- RESID 30 (S): 1.712 0.350 ----- -25.907 -24.385 0.752 RESID 31 (A): -5.879 0.172 ----- -25.383 26.744 0.801 RESID 32 (S): 1.625 -0.311 ----- -25.476 -26.924 0.660 RESID 33 (D): -1.499 -0.094 ----- -25.439 -1.197 -0.033 RESID 34 (A): 1.772 0.029 ----- -25.196 25.772 0.537 RESID 35 (D): 0.777 -0.077 ----- -25.860 -1.276 0.097 RESID 36 (W): 1.663 -0.590 ----- -24.590 -0.897 -0.470 RESID 37 (T): 7.634 -0.018 ----- -25.021 -26.138 1.091 RESID 38 (E): 2.694 -0.060 ----- -25.624 -0.962 -0.300 RESID 39 (V): -0.140 -0.436 ----- -25.414 -0.337 -0.039 RESID 40 (L): 2.306 -0.407 ----- -24.556 0.387 -0.273 RESID 41 (R): 3.632 0.066 ----- -25.738 0.145 0.395 RESID 42 (L): 2.776 -0.174 ----- -26.317 0.351 0.014 RESID 43 (L): 1.567 -0.311 ----- -23.805 2.496 0.968 RESID 44 (A): -2.300 -0.338 ----- -25.850 25.252 -0.094 RESID 45 (K): 1.862 0.282 ----- -29.632 1.501 0.936 RESID 46 (E): -6.536 -0.551 ----- -23.061 0.398 1.017 RESID 47 (G): 2.969 ----- ----- -0.481 ----- 1.138 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 44 Average Difference: -1.010 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 46 Average Difference: 0.080 +/- 0.220 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: 25.174 ppm Count: 46 Average Difference: 24.605 +/- 5.379 ppm DATA CS_STAT_INFO CB RMS: 12.355 ppm Count: 44 Average Difference: -0.024 +/- 12.498 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 44 Average Difference: -0.307 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.466 4.466 4.441 0.025 RESID 2 (P): CA 37.135 37.135 63.536 -26.401 RESID 2 (P): CB 32.410 32.410 32.432 -0.022 RESID 3 (L): N 123.217 123.217 120.050 3.167 RESID 3 (L): HA 4.336 4.336 4.594 -0.258 RESID 3 (L): CA 29.405 29.405 54.963 -25.558 RESID 3 (L): CB 42.450 42.450 42.982 -0.532 RESID 3 (L): H 8.523 8.523 7.617 0.906 RESID 4 (G): N 110.431 110.431 112.337 -1.906 RESID 4 (G): CA 45.314 45.314 45.423 -0.109 RESID 4 (G): H 8.399 8.399 8.586 -0.187 RESID 5 (S): N 116.309 116.309 116.172 0.137 RESID 5 (S): HA 4.460 4.460 4.793 -0.333 RESID 5 (S): CA 32.148 32.148 57.966 -25.818 RESID 5 (S): CB 38.011 38.011 64.076 -26.065 RESID 5 (S): H 8.169 8.169 8.045 0.124 RESID 6 (V): N 122.407 122.407 116.722 5.685 RESID 6 (V): HA 4.123 4.123 4.360 -0.237 RESID 6 (V): CA 36.145 36.145 61.504 -25.359 RESID 6 (V): CB 32.794 32.794 34.932 -2.138 RESID 6 (V): H 8.138 8.138 8.183 -0.045 RESID 7 (A): N 128.473 128.473 126.167 2.306 RESID 7 (A): HA 4.285 4.285 4.228 0.057 RESID 7 (A): CA 26.375 26.375 52.944 -26.569 RESID 7 (A): CB 45.395 45.395 18.584 26.811 RESID 7 (A): H 8.311 8.311 8.325 -0.014 RESID 8 (K): N 121.756 121.756 123.920 -2.164 RESID 8 (K): HA 4.257 4.257 4.409 -0.152 RESID 8 (K): CA 30.073 30.073 56.397 -26.324 RESID 8 (K): CB 33.210 33.210 33.586 -0.376 RESID 8 (K): H 8.224 8.224 8.354 -0.130 RESID 9 (K): N 124.006 124.006 124.529 -0.523 RESID 9 (K): HA 4.307 4.307 4.508 -0.201 RESID 9 (K): CA 30.071 30.071 55.706 -25.634 RESID 9 (K): CB 33.265 33.265 33.922 -0.657 RESID 9 (K): H 8.286 8.286 8.359 -0.073 RESID 10 (I): N 125.481 125.481 123.813 1.668 RESID 10 (I): HA 4.108 4.108 4.187 -0.079 RESID 10 (I): CA 33.853 33.853 60.730 -26.877 RESID 10 (I): CB 38.394 38.394 39.053 -0.659 RESID 10 (I): H 8.348 8.348 8.403 -0.055 RESID 11 (T): N 122.767 122.767 122.472 0.295 RESID 11 (T): HA 4.479 4.479 4.546 -0.067 RESID 11 (T): CA 35.156 35.156 61.618 -26.462 RESID 11 (T): CB 44.249 44.249 68.960 -24.711 RESID 11 (T): H 8.492 8.492 8.357 0.135 RESID 12 (W): N 127.919 127.919 128.452 -0.533 RESID 12 (W): HA 4.432 4.432 4.515 -0.083 RESID 12 (W): CA 30.705 30.705 57.489 -26.784 RESID 12 (W): CB 28.330 28.330 28.889 -0.558 RESID 12 (W): H 9.037 9.037 8.879 0.158 RESID 13 (R): N 125.359 125.359 126.139 -0.780 RESID 13 (R): HA 4.634 4.634 4.335 0.299 RESID 13 (R): CA 28.685 28.685 55.823 -27.138 RESID 13 (R): CB 32.066 32.066 31.018 1.048 RESID 13 (R): H 9.039 9.039 8.095 0.944 RESID 14 (K): N 126.125 126.125 121.195 4.930 RESID 14 (K): HA 4.008 4.008 4.048 -0.040 RESID 14 (K): CA 34.875 34.875 59.617 -24.742 RESID 14 (K): CB 32.114 32.114 32.295 -0.181 RESID 14 (K): H 9.251 9.251 8.653 0.598 RESID 15 (Q): N 115.429 115.429 117.307 -1.878 RESID 15 (Q): HA 4.254 4.254 4.153 0.101 RESID 15 (Q): CA 33.152 33.152 58.992 -25.840 RESID 15 (Q): CB 28.193 28.193 28.456 -0.263 RESID 15 (Q): H 9.132 9.132 8.280 0.852 RESID 16 (D): N 119.626 119.626 120.441 -0.815 RESID 16 (D): HA 4.590 4.590 4.450 0.140 RESID 16 (D): CA 31.105 31.105 57.158 -26.053 RESID 16 (D): CB 42.936 42.936 40.382 2.554 RESID 16 (D): H 7.315 7.315 8.504 -1.189 RESID 17 (L): N 121.081 121.081 118.698 2.383 RESID 17 (L): HA 4.155 4.155 4.284 -0.129 RESID 17 (L): CA 31.852 31.852 57.163 -25.311 RESID 17 (L): CB 41.200 41.200 42.053 -0.854 RESID 17 (L): H 7.864 7.864 7.620 0.244 RESID 18 (D): N 120.789 120.789 120.112 0.677 RESID 18 (D): HA 4.412 4.412 4.311 0.101 RESID 18 (D): CA 31.556 31.556 57.500 -25.944 RESID 18 (D): CB 40.492 40.492 40.743 -0.251 RESID 18 (D): H 8.684 8.684 7.664 1.020 RESID 19 (R): N 121.558 121.558 118.809 2.749 RESID 19 (R): HA 4.045 4.045 4.242 -0.197 RESID 19 (R): CA 33.661 33.661 58.676 -25.015 RESID 19 (R): CB 30.150 30.150 30.439 -0.289 RESID 19 (R): H 7.759 7.759 7.508 0.251 RESID 20 (L): N 120.844 120.844 120.932 -0.088 RESID 20 (L): HA 4.008 4.008 4.061 -0.053 RESID 20 (L): CA 32.109 32.109 58.068 -25.959 RESID 20 (L): CB 41.200 41.200 41.974 -0.774 RESID 20 (L): H 8.459 8.459 7.697 0.762 RESID 21 (K): N 119.771 119.771 119.371 0.400 RESID 21 (K): HA 3.850 3.850 3.907 -0.057 RESID 21 (K): CA 34.335 34.335 60.057 -25.722 RESID 21 (K): CB 32.986 32.986 32.197 0.789 RESID 21 (K): H 8.531 8.531 8.145 0.386 RESID 22 (R): N 119.843 119.843 118.692 1.151 RESID 22 (R): HA 4.130 4.130 4.045 0.085 RESID 22 (R): CA 33.390 33.390 58.948 -25.558 RESID 22 (R): CB 30.103 30.103 29.659 0.444 RESID 22 (R): H 7.653 7.653 7.737 -0.084 RESID 23 (V): N 120.992 120.992 120.200 0.792 RESID 23 (V): HA 3.630 3.630 3.637 -0.007 RESID 23 (V): CA 40.891 40.891 66.334 -25.443 RESID 23 (V): CB 31.663 31.663 31.643 0.020 RESID 23 (V): H 8.443 8.443 7.333 1.110 RESID 24 (I): N 121.095 121.095 119.687 1.408 RESID 24 (I): HA 3.156 3.156 3.413 -0.257 RESID 24 (I): CA 40.235 40.235 64.818 -24.583 RESID 24 (I): CB 38.413 38.413 37.241 1.172 RESID 24 (I): H 8.618 8.618 7.570 1.048 RESID 25 (A): N 122.768 122.768 120.941 1.827 RESID 25 (A): HA 4.172 4.172 4.164 0.008 RESID 25 (A): CA 28.655 28.655 54.691 -26.036 RESID 25 (A): CB 44.275 44.275 18.648 25.627 RESID 25 (A): H 7.795 7.795 7.574 0.221 RESID 26 (L): N 117.435 117.435 117.492 -0.057 RESID 26 (L): HA 4.210 4.210 4.278 -0.068 RESID 26 (L): CA 31.005 31.005 57.060 -26.055 RESID 26 (L): CB 43.345 43.345 42.311 1.034 RESID 26 (L): H 7.489 7.489 7.190 0.299 RESID 27 (K): N 116.796 116.796 116.770 0.026 RESID 27 (K): HA 4.079 4.079 4.230 -0.151 RESID 27 (K): CA 29.196 29.196 56.227 -27.031 RESID 27 (K): CB 32.049 32.049 33.092 -1.043 RESID 27 (K): H 8.358 8.358 8.293 0.065 RESID 28 (K): N 116.168 116.168 118.467 -2.299 RESID 28 (K): HA 4.108 4.108 4.113 -0.005 RESID 28 (K): CA 30.475 30.475 56.056 -25.581 RESID 28 (K): CB 30.495 30.495 30.355 0.140 RESID 28 (K): H 8.544 8.544 7.557 0.987 RESID 29 (P): HA 4.146 4.146 4.382 -0.236 RESID 29 (P): CA 37.125 37.125 62.284 -25.159 RESID 29 (P): CB 32.100 32.100 32.110 -0.010 RESID 30 (S): N 116.657 116.657 115.786 0.871 RESID 30 (S): HA 4.971 4.971 4.512 0.459 RESID 30 (S): CA 32.065 32.065 57.697 -25.632 RESID 30 (S): CB 39.086 39.086 63.082 -23.996 RESID 30 (S): H 9.003 9.003 8.251 0.752 RESID 31 (A): N 118.256 118.256 124.037 -5.781 RESID 31 (A): HA 4.773 4.773 4.692 0.081 RESID 31 (A): CA 27.985 27.985 53.430 -25.445 RESID 31 (A): CB 45.505 45.505 18.285 27.220 RESID 31 (A): H 9.031 9.031 8.324 0.707 RESID 32 (S): N 117.751 117.751 115.543 2.208 RESID 32 (S): HA 4.315 4.315 4.693 -0.378 RESID 32 (S): CA 32.525 32.525 57.848 -25.323 RESID 32 (S): CB 38.556 38.556 64.837 -26.281 RESID 32 (S): H 8.737 8.737 8.381 0.356 RESID 33 (D): N 124.239 124.239 125.274 -1.035 RESID 33 (D): HA 4.410 4.410 4.532 -0.122 RESID 33 (D): CA 31.926 31.926 57.143 -25.217 RESID 33 (D): CB 39.580 39.580 40.855 -1.275 RESID 33 (D): H 9.156 9.156 8.923 0.233 RESID 34 (A): N 124.661 124.661 121.256 3.405 RESID 34 (A): HA 4.152 4.152 4.203 -0.051 RESID 34 (A): CA 29.705 29.705 54.546 -24.841 RESID 34 (A): CB 44.220 44.220 18.815 25.405 RESID 34 (A): H 8.716 8.716 8.136 0.580 RESID 35 (D): N 121.111 121.111 119.225 1.886 RESID 35 (D): HA 4.362 4.362 4.504 -0.142 RESID 35 (D): CA 31.085 31.085 57.504 -26.419 RESID 35 (D): CB 39.377 39.377 40.931 -1.554 RESID 35 (D): H 7.897 7.897 7.846 0.051 RESID 36 (W): N 121.306 121.306 120.259 1.047 RESID 36 (W): HA 3.880 3.880 4.544 -0.664 RESID 36 (W): CA 35.255 35.255 60.239 -24.984 RESID 36 (W): CB 28.515 28.515 29.424 -0.909 RESID 36 (W): H 8.061 8.061 8.504 -0.443 RESID 37 (T): N 122.204 122.204 115.274 6.930 RESID 37 (T): HA 3.975 3.975 3.985 -0.010 RESID 37 (T): CA 41.605 41.605 66.476 -24.871 RESID 37 (T): CB 42.055 42.055 68.140 -26.085 RESID 37 (T): H 8.658 8.658 7.769 0.889 RESID 38 (E): N 122.790 122.790 119.959 2.831 RESID 38 (E): HA 4.240 4.240 4.238 0.002 RESID 38 (E): CA 33.094 33.094 58.956 -25.862 RESID 38 (E): CB 28.775 28.775 29.828 -1.053 RESID 38 (E): H 7.229 7.229 7.462 -0.233 RESID 39 (V): N 118.792 118.792 119.191 -0.399 RESID 39 (V): HA 3.287 3.287 3.722 -0.435 RESID 39 (V): CA 40.331 40.331 65.744 -25.413 RESID 39 (V): CB 30.913 30.913 31.229 -0.316 RESID 39 (V): H 7.392 7.392 7.468 -0.076 RESID 40 (L): N 119.835 119.835 116.751 3.084 RESID 40 (L): HA 4.048 4.048 4.318 -0.270 RESID 40 (L): CA 32.754 32.754 57.492 -24.738 RESID 40 (L): CB 42.150 42.150 41.645 0.505 RESID 40 (L): H 8.305 8.305 8.508 -0.203 RESID 41 (R): N 123.317 123.317 120.193 3.124 RESID 41 (R): HA 4.059 4.059 4.069 -0.010 RESID 41 (R): CA 33.613 33.613 59.245 -25.632 RESID 41 (R): CB 30.288 30.288 30.175 0.113 RESID 41 (R): H 8.132 8.132 7.702 0.430 RESID 42 (L): N 119.831 119.831 119.783 0.048 RESID 42 (L): HA 4.123 4.123 4.076 0.047 RESID 42 (L): CA 30.690 30.690 58.080 -27.390 RESID 42 (L): CB 42.780 42.780 41.729 1.051 RESID 42 (L): H 7.627 7.627 7.863 -0.236 RESID 43 (L): N 121.439 121.439 118.991 2.448 RESID 43 (L): HA 3.870 3.870 4.373 -0.503 RESID 43 (L): CA 31.635 31.635 54.576 -22.941 RESID 43 (L): CB 43.324 43.324 40.788 2.536 RESID 43 (L): H 8.476 8.476 7.609 0.867 RESID 44 (A): N 118.277 118.277 122.022 -3.745 RESID 44 (A): HA 3.921 3.921 4.026 -0.105 RESID 44 (A): CA 26.718 26.718 54.944 -28.226 RESID 44 (A): CB 42.811 42.811 18.150 24.661 RESID 44 (A): H 7.871 7.871 8.062 -0.191 RESID 45 (K): N 122.047 122.047 118.552 3.495 RESID 45 (K): HA 4.386 4.386 4.050 0.336 RESID 45 (K): CA 28.835 28.835 58.635 -29.800 RESID 45 (K): CB 34.092 34.092 32.078 2.014 RESID 45 (K): H 8.864 8.864 7.683 1.181 RESID 46 (E): N 110.362 110.362 117.842 -7.480 RESID 46 (E): HA 3.900 3.900 4.404 -0.504 RESID 46 (E): CA 32.245 32.245 55.419 -23.174 RESID 46 (E): CB 29.406 29.406 29.370 0.036 RESID 46 (E): H 8.780 8.780 7.749 1.031 RESID 47 (G): N 112.932 112.932 108.762 4.170 RESID 47 (G): CA 45.100 45.100 45.912 -0.812 RESID 47 (G): H 8.877 8.877 8.082 0.795 N HA C CA CB H RESID 3 (L): 3.167 -0.258 ----- -25.558 -0.532 0.906 RESID 4 (G): -1.906 ----- ----- -0.109 ----- -0.187 RESID 5 (S): 0.137 -0.333 ----- -25.818 -26.065 0.124 RESID 6 (V): 5.685 -0.237 ----- -25.359 -2.138 -0.045 RESID 7 (A): 2.306 0.057 ----- -26.569 26.811 -0.014 RESID 8 (K): -2.164 -0.152 ----- -26.324 -0.376 -0.130 RESID 9 (K): -0.523 -0.201 ----- -25.634 -0.657 -0.073 RESID 10 (I): 1.668 -0.079 ----- -26.877 -0.659 -0.055 RESID 11 (T): 0.295 -0.067 ----- -26.462 -24.711 0.135 RESID 12 (W): -0.533 -0.083 ----- -26.784 -0.558 0.158 RESID 13 (R): -0.780 0.299 ----- -27.138 1.048 0.944 RESID 14 (K): 4.930 -0.040 ----- -24.742 -0.181 0.598 RESID 15 (Q): -1.878 0.101 ----- -25.840 -0.263 0.852 RESID 16 (D): -0.815 0.140 ----- -26.053 2.554 -1.189 RESID 17 (L): 2.383 -0.129 ----- -25.311 -0.854 0.244 RESID 18 (D): 0.677 0.101 ----- -25.944 -0.251 1.020 RESID 19 (R): 2.749 -0.197 ----- -25.015 -0.289 0.251 RESID 20 (L): -0.088 -0.053 ----- -25.959 -0.774 0.762 RESID 21 (K): 0.400 -0.057 ----- -25.722 0.789 0.386 RESID 22 (R): 1.151 0.085 ----- -25.558 0.444 -0.084 RESID 23 (V): 0.792 -0.007 ----- -25.443 0.020 1.110 RESID 24 (I): 1.408 -0.257 ----- -24.583 1.172 1.048 RESID 25 (A): 1.827 0.008 ----- -26.036 25.627 0.221 RESID 26 (L): -0.057 -0.068 ----- -26.055 1.034 0.299 RESID 27 (K): 0.026 -0.151 ----- -27.031 -1.043 0.065 RESID 28 (K): -2.299 -0.005 ----- -25.581 0.140 0.987 RESID 29 (P): ----- -0.236 ----- -25.159 -0.010 ----- RESID 30 (S): 0.871 0.459 ----- -25.632 -23.996 0.752 RESID 31 (A): -5.781 0.081 ----- -25.445 27.220 0.707 RESID 32 (S): 2.208 -0.378 ----- -25.323 -26.281 0.356 RESID 33 (D): -1.035 -0.122 ----- -25.217 -1.275 0.233 RESID 34 (A): 3.405 -0.051 ----- -24.841 25.405 0.580 RESID 35 (D): 1.886 -0.142 ----- -26.419 -1.554 0.051 RESID 36 (W): 1.047 -0.664 ----- -24.984 -0.909 -0.443 RESID 37 (T): 6.930 -0.010 ----- -24.871 -26.085 0.889 RESID 38 (E): 2.831 0.002 ----- -25.862 -1.053 -0.233 RESID 39 (V): -0.399 -0.435 ----- -25.413 -0.316 -0.076 RESID 40 (L): 3.084 -0.270 ----- -24.738 0.505 -0.203 RESID 41 (R): 3.124 -0.010 ----- -25.632 0.113 0.430 RESID 42 (L): 0.048 0.047 ----- -27.390 1.051 -0.236 RESID 43 (L): 2.448 -0.503 ----- -22.941 2.536 0.867 RESID 44 (A): -3.745 -0.105 ----- -28.226 24.661 -0.191 RESID 45 (K): 3.495 0.336 ----- -29.800 2.014 1.181 RESID 46 (E): -7.480 -0.504 ----- -23.174 0.036 1.031 RESID 47 (G): 4.170 ----- ----- -0.812 ----- 0.795 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 44 Average Difference: -0.811 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 46 Average Difference: 0.087 +/- 0.214 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: 25.250 ppm Count: 46 Average Difference: 24.691 +/- 5.341 ppm DATA CS_STAT_INFO CB RMS: 12.289 ppm Count: 44 Average Difference: -0.053 +/- 12.431 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 44 Average Difference: -0.337 +/- 0.517 ppm