For BMRB entry 18195: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.771 -0.480 RESID 25 (P): C 175.811 175.811 175.658 0.153 RESID 25 (P): CA 63.078 63.078 62.779 0.299 RESID 25 (P): CB 32.104 32.104 32.502 -0.398 RESID 26 (I): N 120.375 120.375 112.521 7.854 RESID 26 (I): HA 3.964 3.964 4.994 -1.030 RESID 26 (I): C 175.801 175.801 175.117 0.684 RESID 26 (I): CA 60.521 60.521 59.635 0.886 RESID 26 (I): CB 39.333 39.333 41.462 -2.129 RESID 26 (I): H 7.899 7.899 8.027 -0.128 RESID 27 (H): N 125.882 125.882 121.729 4.153 RESID 27 (H): C 173.582 173.582 172.740 0.842 RESID 27 (H): CA 55.003 55.003 55.706 -0.703 RESID 27 (H): CB 29.507 29.507 33.354 -3.847 RESID 27 (H): H 8.457 8.457 8.660 -0.203 RESID 28 (S): N 116.161 116.161 115.911 0.250 RESID 28 (S): C 173.532 173.532 172.945 0.587 RESID 28 (S): CA 55.642 55.642 56.522 -0.880 RESID 28 (S): CB 65.533 65.533 65.220 0.313 RESID 28 (S): H 8.027 8.027 7.631 0.396 RESID 29 (C): N 127.479 127.479 125.803 1.676 RESID 29 (C): CA 56.687 56.687 57.220 -0.533 RESID 29 (C): CB 31.385 31.385 26.768 4.617 RESID 29 (C): H 8.947 8.947 8.802 0.145 RESID 30 (P): HA 4.449 4.449 4.095 0.354 RESID 30 (P): C 176.651 176.651 177.448 -0.797 RESID 30 (P): CA 64.335 64.335 65.345 -1.010 RESID 30 (P): CB 32.424 32.424 31.953 0.471 RESID 31 (K): N 121.996 121.996 116.590 5.406 RESID 31 (K): HA 4.352 4.352 4.121 0.231 RESID 31 (K): C 177.321 177.321 176.909 0.412 RESID 31 (K): CA 58.621 58.621 58.060 0.561 RESID 31 (K): CB 33.662 33.662 32.859 0.803 RESID 31 (K): H 9.303 9.303 8.058 1.245 RESID 32 (C): N 117.337 117.337 114.808 2.529 RESID 32 (C): C 177.051 177.051 174.511 2.540 RESID 32 (C): CA 58.642 58.642 56.614 2.028 RESID 32 (C): CB 32.802 32.802 28.526 4.276 RESID 32 (C): H 8.556 8.556 7.804 0.752 RESID 33 (G): N 113.158 113.158 109.274 3.884 RESID 33 (G): C 173.711 173.711 173.594 0.117 RESID 33 (G): CA 46.179 46.179 45.851 0.328 RESID 33 (G): H 7.967 7.967 8.844 -0.877 RESID 34 (E): N 125.156 125.156 123.644 1.512 RESID 34 (E): HA 3.943 3.943 4.119 -0.176 RESID 34 (E): C 175.334 175.334 177.350 -2.016 RESID 34 (E): CA 58.048 58.048 57.275 0.773 RESID 34 (E): CB 30.292 30.292 29.873 0.419 RESID 34 (E): H 8.654 8.654 8.522 0.132 RESID 35 (V): N 124.618 124.618 121.777 2.841 RESID 35 (V): HA 4.166 4.166 3.870 0.296 RESID 35 (V): CA 62.733 62.733 65.469 -2.736 RESID 35 (V): CB 32.315 32.315 32.557 -0.242 RESID 35 (V): H 8.332 8.332 7.704 0.628 RESID 36 (L): N 108.308 108.308 117.613 -9.305 RESID 36 (L): CA 50.484 50.484 54.297 -3.813 RESID 36 (L): CB 41.192 41.192 43.542 -2.350 RESID 36 (L): H 8.688 8.688 7.769 0.919 RESID 37 (P): HA 4.390 4.390 5.065 -0.675 RESID 37 (P): C 176.240 176.240 176.529 -0.289 RESID 37 (P): CA 64.718 64.718 62.299 2.419 RESID 37 (P): CB 32.603 32.603 30.442 2.161 RESID 38 (D): N 111.540 111.540 122.493 -10.953 RESID 38 (D): HA 4.272 4.272 4.509 -0.237 RESID 38 (D): C 174.566 174.566 176.210 -1.644 RESID 38 (D): CA 52.589 52.589 56.414 -3.825 RESID 38 (D): CB 42.381 42.381 41.139 1.242 RESID 38 (D): H 7.107 7.107 8.359 -1.252 RESID 39 (I): N 118.049 118.049 117.860 0.189 RESID 39 (I): HA 3.563 3.563 4.250 -0.687 RESID 39 (I): C 176.609 176.609 176.885 -0.276 RESID 39 (I): CA 63.151 63.151 62.747 0.404 RESID 39 (I): CB 38.401 38.401 39.915 -1.514 RESID 39 (I): H 8.096 8.096 7.892 0.204 RESID 40 (D): N 123.096 123.096 121.155 1.941 RESID 40 (D): C 179.109 179.109 178.187 0.922 RESID 40 (D): CA 57.718 57.718 56.482 1.236 RESID 40 (D): CB 40.549 40.549 41.081 -0.532 RESID 40 (D): H 7.919 7.919 8.541 -0.622 RESID 41 (T): N 115.411 115.411 117.393 -1.982 RESID 41 (T): HA 3.933 3.933 4.047 -0.114 RESID 41 (T): C 177.991 177.991 176.830 1.161 RESID 41 (T): CA 66.222 66.222 66.485 -0.263 RESID 41 (T): CB 68.200 68.200 69.010 -0.810 RESID 41 (T): H 8.747 8.747 7.793 0.954 RESID 42 (L): N 124.027 124.027 121.463 2.564 RESID 42 (L): HA 4.097 4.097 4.223 -0.126 RESID 42 (L): C 177.171 177.171 178.234 -1.063 RESID 42 (L): CA 59.055 59.055 58.217 0.839 RESID 42 (L): CB 41.352 41.352 41.206 0.146 RESID 42 (L): H 7.957 7.957 8.302 -0.345 RESID 43 (Q): N 117.352 117.352 118.176 -0.824 RESID 43 (Q): HA 4.027 4.027 3.882 0.145 RESID 43 (Q): C 178.656 178.656 178.974 -0.318 RESID 43 (Q): CA 59.289 59.289 58.814 0.475 RESID 43 (Q): CB 28.094 28.094 28.408 -0.314 RESID 43 (Q): H 8.148 8.148 7.591 0.557 RESID 44 (I): N 118.482 118.482 119.046 -0.564 RESID 44 (I): HA 3.787 3.787 3.871 -0.084 RESID 44 (I): C 178.168 178.168 177.820 0.348 RESID 44 (I): CA 64.302 64.302 63.471 0.831 RESID 44 (I): CB 38.436 38.436 37.246 1.190 RESID 44 (I): H 7.423 7.423 7.771 -0.348 RESID 45 (H): N 119.300 119.300 120.680 -1.380 RESID 45 (H): HA 4.197 4.197 4.324 -0.127 RESID 45 (H): C 178.567 178.567 177.994 0.573 RESID 45 (H): CA 60.199 60.199 59.101 1.098 RESID 45 (H): CB 28.189 28.189 29.835 -1.646 RESID 45 (H): H 8.239 8.239 7.943 0.296 RESID 46 (V): N 116.775 116.775 119.708 -2.933 RESID 46 (V): HA 3.715 3.715 3.601 0.114 RESID 46 (V): C 177.814 177.814 177.341 0.473 RESID 46 (V): CA 66.524 66.524 65.498 1.026 RESID 46 (V): CB 32.167 32.167 31.083 1.084 RESID 46 (V): H 9.050 9.050 8.547 0.503 RESID 47 (M): N 117.452 117.452 115.962 1.490 RESID 47 (M): HA 4.173 4.173 4.211 -0.038 RESID 47 (M): C 176.758 176.758 176.959 -0.201 RESID 47 (M): CA 58.225 58.225 58.226 -0.001 RESID 47 (M): CB 32.404 32.404 32.425 -0.021 RESID 47 (M): H 7.371 7.371 7.334 0.037 RESID 48 (D): N 115.879 115.879 118.447 -2.568 RESID 48 (D): HA 4.813 4.813 4.729 0.084 RESID 48 (D): C 174.927 174.927 176.565 -1.638 RESID 48 (D): CA 54.080 54.080 54.548 -0.468 RESID 48 (D): CB 42.564 42.564 42.161 0.403 RESID 48 (D): H 6.887 6.887 7.728 -0.841 RESID 49 (C): N 124.146 124.146 118.365 5.781 RESID 49 (C): C 175.518 175.518 174.379 1.139 RESID 49 (C): CA 61.381 61.381 58.778 2.603 RESID 49 (C): CB 29.062 29.062 29.031 0.031 RESID 49 (C): H 7.381 7.381 7.708 -0.327 RESID 50 (I): N 124.784 124.784 123.510 1.274 RESID 50 (I): HA 4.306 4.306 4.311 -0.005 RESID 50 (I): C 175.110 175.110 175.408 -0.298 RESID 50 (I): CA 61.307 61.307 60.248 1.059 RESID 50 (I): CB 39.015 39.015 36.922 2.093 RESID 50 (I): H 8.102 8.102 8.388 -0.286 N HA C CA CB H RESID 26 (I): 7.854 -1.030 0.684 0.886 -2.129 -0.128 RESID 27 (H): 4.153 ----- 0.842 -0.703 -3.847 -0.203 RESID 28 (S): 0.250 ----- 0.587 -0.880 0.313 0.396 RESID 29 (C): 1.676 ----- ----- -0.533 4.617 0.145 RESID 30 (P): ----- 0.354 -0.797 -1.010 0.471 ----- RESID 31 (K): 5.406 0.231 0.412 0.561 0.803 1.245 RESID 32 (C): 2.529 ----- 2.540 2.028 4.276 0.752 RESID 33 (G): 3.884 ----- 0.117 0.328 ----- -0.877 RESID 34 (E): 1.512 -0.176 -2.016 0.773 0.419 0.132 RESID 35 (V): 2.841 0.296 ----- -2.736 -0.242 0.628 RESID 36 (L): -9.305 ----- ----- -3.813 -2.350 0.919 RESID 37 (P): ----- -0.675 -0.289 2.419 2.161 ----- RESID 38 (D): -10.953 -0.237 -1.644 -3.825 1.242 -1.252 RESID 39 (I): 0.189 -0.687 -0.276 0.404 -1.514 0.204 RESID 40 (D): 1.941 ----- 0.922 1.236 -0.532 -0.622 RESID 41 (T): -1.982 -0.114 1.161 -0.263 -0.810 0.954 RESID 42 (L): 2.564 -0.126 -1.063 0.839 0.146 -0.345 RESID 43 (Q): -0.824 0.145 -0.318 0.475 -0.314 0.557 RESID 44 (I): -0.564 -0.084 0.348 0.831 1.190 -0.348 RESID 45 (H): -1.380 -0.127 0.573 1.098 -1.646 0.296 RESID 46 (V): -2.933 0.114 0.473 1.026 1.084 0.503 RESID 47 (M): 1.490 -0.038 -0.201 -0.001 -0.021 0.037 RESID 48 (D): -2.568 0.084 -1.638 -0.468 0.403 -0.841 RESID 49 (C): 5.781 ----- 1.139 2.603 0.031 -0.327 RESID 50 (I): 1.274 -0.005 -0.298 1.059 2.093 -0.286 DATA CS_STAT_INFO N RMS: 4.269 ppm Count: 23 Average Difference: -0.558 +/- 4.327 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 20 Average Difference: 0.135 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 23 Average Difference: -0.061 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.579 ppm Count: 26 Average Difference: -0.101 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 25 Average Difference: -0.218 +/- 1.871 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 23 Average Difference: -0.067 +/- 0.638 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.529 -0.238 RESID 25 (P): C 175.811 175.811 175.420 0.391 RESID 25 (P): CA 63.078 63.078 62.750 0.328 RESID 25 (P): CB 32.104 32.104 32.159 -0.055 RESID 26 (I): N 120.375 120.375 120.540 -0.165 RESID 26 (I): HA 3.964 3.964 4.339 -0.375 RESID 26 (I): C 175.801 175.801 175.711 0.090 RESID 26 (I): CA 60.521 60.521 60.254 0.267 RESID 26 (I): CB 39.333 39.333 38.926 0.407 RESID 26 (I): H 7.899 7.899 8.053 -0.154 RESID 27 (H): N 125.882 125.882 127.087 -1.205 RESID 27 (H): C 173.582 173.582 173.438 0.144 RESID 27 (H): CA 55.003 55.003 55.975 -0.972 RESID 27 (H): CB 29.507 29.507 32.321 -2.813 RESID 27 (H): H 8.457 8.457 8.607 -0.150 RESID 28 (S): N 116.161 116.161 120.246 -4.085 RESID 28 (S): C 173.532 173.532 172.916 0.616 RESID 28 (S): CA 55.642 55.642 56.810 -1.168 RESID 28 (S): CB 65.533 65.533 66.521 -0.988 RESID 28 (S): H 8.027 8.027 7.892 0.135 RESID 29 (C): N 127.479 127.479 121.562 5.917 RESID 29 (C): CA 56.687 56.687 58.438 -1.751 RESID 29 (C): CB 31.385 31.385 27.260 4.125 RESID 29 (C): H 8.947 8.947 8.863 0.084 RESID 30 (P): HA 4.449 4.449 4.142 0.307 RESID 30 (P): C 176.651 176.651 177.423 -0.772 RESID 30 (P): CA 64.335 64.335 65.171 -0.837 RESID 30 (P): CB 32.424 32.424 31.845 0.579 RESID 31 (K): N 121.996 121.996 115.665 6.331 RESID 31 (K): HA 4.352 4.352 4.404 -0.052 RESID 31 (K): C 177.321 177.321 176.984 0.337 RESID 31 (K): CA 58.621 58.621 56.933 1.688 RESID 31 (K): CB 33.662 33.662 32.519 1.143 RESID 31 (K): H 9.303 9.303 8.094 1.209 RESID 32 (C): N 117.337 117.337 118.584 -1.247 RESID 32 (C): C 177.051 177.051 175.087 1.964 RESID 32 (C): CA 58.642 58.642 57.362 1.280 RESID 32 (C): CB 32.802 32.802 27.566 5.237 RESID 32 (C): H 8.556 8.556 8.040 0.516 RESID 33 (G): N 113.158 113.158 110.492 2.666 RESID 33 (G): C 173.711 173.711 173.719 -0.008 RESID 33 (G): CA 46.179 46.179 46.646 -0.467 RESID 33 (G): H 7.967 7.967 7.919 0.048 RESID 34 (E): N 125.156 125.156 124.700 0.456 RESID 34 (E): HA 3.943 3.943 4.382 -0.439 RESID 34 (E): C 175.334 175.334 176.664 -1.330 RESID 34 (E): CA 58.048 58.048 57.258 0.790 RESID 34 (E): CB 30.292 30.292 31.003 -0.712 RESID 34 (E): H 8.654 8.654 8.041 0.613 RESID 35 (V): N 124.618 124.618 117.992 6.626 RESID 35 (V): HA 4.166 4.166 4.266 -0.100 RESID 35 (V): CA 62.733 62.733 62.000 0.733 RESID 35 (V): CB 32.315 32.315 32.100 0.215 RESID 35 (V): H 8.332 8.332 7.357 0.975 RESID 36 (L): N 108.308 108.308 121.638 -13.330 RESID 36 (L): CA 50.484 50.484 53.469 -2.985 RESID 36 (L): CB 41.192 41.192 41.089 0.103 RESID 36 (L): H 8.688 8.688 7.879 0.809 RESID 37 (P): HA 4.390 4.390 4.463 -0.073 RESID 37 (P): C 176.240 176.240 176.566 -0.326 RESID 37 (P): CA 64.718 64.718 63.985 0.733 RESID 37 (P): CB 32.603 32.603 32.294 0.309 RESID 38 (D): N 111.540 111.540 115.021 -3.481 RESID 38 (D): HA 4.272 4.272 4.751 -0.479 RESID 38 (D): C 174.566 174.566 176.065 -1.499 RESID 38 (D): CA 52.589 52.589 55.055 -2.466 RESID 38 (D): CB 42.381 42.381 43.297 -0.916 RESID 38 (D): H 7.107 7.107 8.275 -1.168 RESID 39 (I): N 118.049 118.049 116.407 1.642 RESID 39 (I): HA 3.563 3.563 4.338 -0.775 RESID 39 (I): C 176.609 176.609 176.710 -0.101 RESID 39 (I): CA 63.151 63.151 61.702 1.449 RESID 39 (I): CB 38.401 38.401 39.353 -0.952 RESID 39 (I): H 8.096 8.096 7.782 0.314 RESID 40 (D): N 123.096 123.096 123.214 -0.118 RESID 40 (D): C 179.109 179.109 177.662 1.447 RESID 40 (D): CA 57.718 57.718 57.265 0.453 RESID 40 (D): CB 40.549 40.549 39.929 0.620 RESID 40 (D): H 7.919 7.919 8.387 -0.468 RESID 41 (T): N 115.411 115.411 115.245 0.166 RESID 41 (T): HA 3.933 3.933 4.227 -0.294 RESID 41 (T): C 177.991 177.991 176.327 1.664 RESID 41 (T): CA 66.222 66.222 64.196 2.026 RESID 41 (T): CB 68.200 68.200 68.517 -0.317 RESID 41 (T): H 8.747 8.747 8.209 0.538 RESID 42 (L): N 124.027 124.027 122.396 1.631 RESID 42 (L): HA 4.097 4.097 3.781 0.316 RESID 42 (L): C 177.171 177.171 178.067 -0.896 RESID 42 (L): CA 59.055 59.055 58.453 0.602 RESID 42 (L): CB 41.352 41.352 41.306 0.046 RESID 42 (L): H 7.957 7.957 8.106 -0.149 RESID 43 (Q): N 117.352 117.352 118.215 -0.863 RESID 43 (Q): HA 4.027 4.027 4.077 -0.050 RESID 43 (Q): C 178.656 178.656 178.907 -0.251 RESID 43 (Q): CA 59.289 59.289 58.855 0.434 RESID 43 (Q): CB 28.094 28.094 28.975 -0.881 RESID 43 (Q): H 8.148 8.148 7.454 0.694 RESID 44 (I): N 118.482 118.482 118.945 -0.463 RESID 44 (I): HA 3.787 3.787 3.760 0.027 RESID 44 (I): C 178.168 178.168 177.933 0.235 RESID 44 (I): CA 64.302 64.302 64.876 -0.574 RESID 44 (I): CB 38.436 38.436 38.199 0.237 RESID 44 (I): H 7.423 7.423 7.711 -0.288 RESID 45 (H): N 119.300 119.300 118.410 0.890 RESID 45 (H): HA 4.197 4.197 4.431 -0.234 RESID 45 (H): C 178.567 178.567 177.203 1.364 RESID 45 (H): CA 60.199 60.199 57.167 3.032 RESID 45 (H): CB 28.189 28.189 28.617 -0.428 RESID 45 (H): H 8.239 8.239 7.793 0.446 RESID 46 (V): N 116.775 116.775 122.294 -5.519 RESID 46 (V): HA 3.715 3.715 3.731 -0.016 RESID 46 (V): C 177.814 177.814 177.295 0.519 RESID 46 (V): CA 66.524 66.524 66.554 -0.030 RESID 46 (V): CB 32.167 32.167 31.721 0.446 RESID 46 (V): H 9.050 9.050 7.863 1.187 RESID 47 (M): N 117.452 117.452 115.480 1.972 RESID 47 (M): HA 4.173 4.173 4.228 -0.055 RESID 47 (M): C 176.758 176.758 177.328 -0.570 RESID 47 (M): CA 58.225 58.225 57.096 1.129 RESID 47 (M): CB 32.404 32.404 31.824 0.580 RESID 47 (M): H 7.371 7.371 7.506 -0.135 RESID 48 (D): N 115.879 115.879 117.076 -1.197 RESID 48 (D): HA 4.813 4.813 4.679 0.134 RESID 48 (D): C 174.927 174.927 176.157 -1.230 RESID 48 (D): CA 54.080 54.080 54.512 -0.432 RESID 48 (D): CB 42.564 42.564 41.621 0.943 RESID 48 (D): H 6.887 6.887 8.173 -1.286 RESID 49 (C): N 124.146 124.146 117.544 6.602 RESID 49 (C): C 175.518 175.518 174.987 0.531 RESID 49 (C): CA 61.381 61.381 58.151 3.230 RESID 49 (C): CB 29.062 29.062 29.028 0.034 RESID 49 (C): H 7.381 7.381 7.840 -0.459 RESID 50 (I): N 124.784 124.784 121.585 3.199 RESID 50 (I): HA 4.306 4.306 4.363 -0.057 RESID 50 (I): C 175.110 175.110 175.668 -0.558 RESID 50 (I): CA 61.307 61.307 59.694 1.613 RESID 50 (I): CB 39.015 39.015 36.266 2.749 RESID 50 (I): H 8.102 8.102 8.269 -0.167 N HA C CA CB H RESID 26 (I): -0.165 -0.375 0.090 0.267 0.407 -0.154 RESID 27 (H): -1.205 ----- 0.144 -0.972 -2.813 -0.150 RESID 28 (S): -4.085 ----- 0.616 -1.168 -0.988 0.135 RESID 29 (C): 5.917 ----- ----- -1.751 4.125 0.084 RESID 30 (P): ----- 0.307 -0.772 -0.837 0.579 ----- RESID 31 (K): 6.331 -0.052 0.337 1.688 1.143 1.209 RESID 32 (C): -1.247 ----- 1.964 1.280 5.237 0.516 RESID 33 (G): 2.666 ----- -0.008 -0.467 ----- 0.048 RESID 34 (E): 0.456 -0.439 -1.330 0.790 -0.712 0.613 RESID 35 (V): 6.626 -0.100 ----- 0.733 0.215 0.975 RESID 36 (L): -13.330 ----- ----- -2.985 0.103 0.809 RESID 37 (P): ----- -0.073 -0.326 0.733 0.309 ----- RESID 38 (D): -3.481 -0.479 -1.499 -2.466 -0.916 -1.168 RESID 39 (I): 1.642 -0.775 -0.101 1.449 -0.952 0.314 RESID 40 (D): -0.118 ----- 1.447 0.453 0.620 -0.468 RESID 41 (T): 0.166 -0.294 1.664 2.026 -0.317 0.538 RESID 42 (L): 1.631 0.316 -0.896 0.602 0.046 -0.149 RESID 43 (Q): -0.863 -0.050 -0.251 0.434 -0.881 0.694 RESID 44 (I): -0.463 0.027 0.235 -0.574 0.237 -0.288 RESID 45 (H): 0.890 -0.234 1.364 3.032 -0.428 0.446 RESID 46 (V): -5.519 -0.016 0.519 -0.030 0.446 1.187 RESID 47 (M): 1.972 -0.055 -0.570 1.129 0.580 -0.135 RESID 48 (D): -1.197 0.134 -1.230 -0.432 0.943 -1.286 RESID 49 (C): 6.602 ----- 0.531 3.230 0.034 -0.459 RESID 50 (I): 3.199 -0.057 -0.558 1.613 2.749 -0.167 DATA CS_STAT_INFO N RMS: 4.337 ppm Count: 23 Average Difference: -0.279 +/- 4.425 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 20 Average Difference: 0.112 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 23 Average Difference: -0.077 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 26 Average Difference: -0.312 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 1.650 ppm Count: 25 Average Difference: -0.388 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 23 Average Difference: -0.137 +/- 0.655 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.743 -0.452 RESID 25 (P): C 175.811 175.811 176.380 -0.569 RESID 25 (P): CA 63.078 63.078 62.784 0.294 RESID 25 (P): CB 32.104 32.104 32.552 -0.448 RESID 26 (I): N 120.375 120.375 116.976 3.399 RESID 26 (I): HA 3.964 3.964 4.374 -0.410 RESID 26 (I): C 175.801 175.801 174.788 1.013 RESID 26 (I): CA 60.521 60.521 61.177 -0.656 RESID 26 (I): CB 39.333 39.333 38.557 0.776 RESID 26 (I): H 7.899 7.899 8.088 -0.189 RESID 27 (H): N 125.882 125.882 120.963 4.919 RESID 27 (H): C 173.582 173.582 173.164 0.418 RESID 27 (H): CA 55.003 55.003 55.520 -0.517 RESID 27 (H): CB 29.507 29.507 32.681 -3.174 RESID 27 (H): H 8.457 8.457 8.420 0.037 RESID 28 (S): N 116.161 116.161 117.981 -1.820 RESID 28 (S): C 173.532 173.532 172.986 0.546 RESID 28 (S): CA 55.642 55.642 55.635 0.007 RESID 28 (S): CB 65.533 65.533 65.045 0.488 RESID 28 (S): H 8.027 8.027 7.671 0.356 RESID 29 (C): N 127.479 127.479 123.927 3.552 RESID 29 (C): CA 56.687 56.687 56.610 0.077 RESID 29 (C): CB 31.385 31.385 26.340 5.045 RESID 29 (C): H 8.947 8.947 8.842 0.105 RESID 30 (P): HA 4.449 4.449 4.090 0.359 RESID 30 (P): C 176.651 176.651 177.464 -0.813 RESID 30 (P): CA 64.335 64.335 65.174 -0.839 RESID 30 (P): CB 32.424 32.424 31.959 0.465 RESID 31 (K): N 121.996 121.996 117.115 4.881 RESID 31 (K): HA 4.352 4.352 4.162 0.190 RESID 31 (K): C 177.321 177.321 177.320 0.001 RESID 31 (K): CA 58.621 58.621 58.010 0.611 RESID 31 (K): CB 33.662 33.662 32.921 0.741 RESID 31 (K): H 9.303 9.303 8.076 1.227 RESID 32 (C): N 117.337 117.337 115.211 2.126 RESID 32 (C): C 177.051 177.051 174.533 2.518 RESID 32 (C): CA 58.642 58.642 57.127 1.515 RESID 32 (C): CB 32.802 32.802 28.068 4.734 RESID 32 (C): H 8.556 8.556 7.811 0.745 RESID 33 (G): N 113.158 113.158 109.415 3.743 RESID 33 (G): C 173.711 173.711 173.409 0.302 RESID 33 (G): CA 46.179 46.179 44.804 1.375 RESID 33 (G): H 7.967 7.967 8.564 -0.597 RESID 34 (E): N 125.156 125.156 122.141 3.015 RESID 34 (E): HA 3.943 3.943 4.402 -0.459 RESID 34 (E): C 175.334 175.334 176.390 -1.056 RESID 34 (E): CA 58.048 58.048 57.015 1.033 RESID 34 (E): CB 30.292 30.292 29.786 0.506 RESID 34 (E): H 8.654 8.654 8.728 -0.074 RESID 35 (V): N 124.618 124.618 117.114 7.504 RESID 35 (V): HA 4.166 4.166 4.329 -0.163 RESID 35 (V): CA 62.733 62.733 62.001 0.732 RESID 35 (V): CB 32.315 32.315 32.424 -0.109 RESID 35 (V): H 8.332 8.332 7.986 0.346 RESID 36 (L): N 108.308 108.308 121.079 -12.771 RESID 36 (L): CA 50.484 50.484 53.362 -2.878 RESID 36 (L): CB 41.192 41.192 40.723 0.469 RESID 36 (L): H 8.688 8.688 7.606 1.082 RESID 37 (P): HA 4.390 4.390 4.214 0.176 RESID 37 (P): C 176.240 176.240 176.803 -0.563 RESID 37 (P): CA 64.718 64.718 64.431 0.286 RESID 37 (P): CB 32.603 32.603 32.248 0.354 RESID 38 (D): N 111.540 111.540 113.592 -2.052 RESID 38 (D): HA 4.272 4.272 5.130 -0.858 RESID 38 (D): C 174.566 174.566 176.546 -1.980 RESID 38 (D): CA 52.589 52.589 55.284 -2.695 RESID 38 (D): CB 42.381 42.381 43.430 -1.049 RESID 38 (D): H 7.107 7.107 8.473 -1.366 RESID 39 (I): N 118.049 118.049 109.919 8.130 RESID 39 (I): HA 3.563 3.563 4.397 -0.834 RESID 39 (I): C 176.609 176.609 175.987 0.622 RESID 39 (I): CA 63.151 63.151 61.786 1.365 RESID 39 (I): CB 38.401 38.401 39.184 -0.782 RESID 39 (I): H 8.096 8.096 7.637 0.459 RESID 40 (D): N 123.096 123.096 123.541 -0.445 RESID 40 (D): C 179.109 179.109 177.455 1.654 RESID 40 (D): CA 57.718 57.718 57.270 0.448 RESID 40 (D): CB 40.549 40.549 40.133 0.416 RESID 40 (D): H 7.919 7.919 8.563 -0.644 RESID 41 (T): N 115.411 115.411 115.526 -0.115 RESID 41 (T): HA 3.933 3.933 4.263 -0.330 RESID 41 (T): C 177.991 177.991 176.618 1.373 RESID 41 (T): CA 66.222 66.222 64.644 1.579 RESID 41 (T): CB 68.200 68.200 68.575 -0.375 RESID 41 (T): H 8.747 8.747 8.179 0.568 RESID 42 (L): N 124.027 124.027 123.057 0.970 RESID 42 (L): HA 4.097 4.097 4.348 -0.251 RESID 42 (L): C 177.171 177.171 178.852 -1.681 RESID 42 (L): CA 59.055 59.055 58.641 0.414 RESID 42 (L): CB 41.352 41.352 41.062 0.290 RESID 42 (L): H 7.957 7.957 8.440 -0.483 RESID 43 (Q): N 117.352 117.352 117.431 -0.079 RESID 43 (Q): HA 4.027 4.027 4.078 -0.051 RESID 43 (Q): C 178.656 178.656 178.756 -0.100 RESID 43 (Q): CA 59.289 59.289 58.779 0.510 RESID 43 (Q): CB 28.094 28.094 28.514 -0.420 RESID 43 (Q): H 8.148 8.148 7.708 0.440 RESID 44 (I): N 118.482 118.482 119.098 -0.616 RESID 44 (I): HA 3.787 3.787 3.971 -0.184 RESID 44 (I): C 178.168 178.168 178.148 0.020 RESID 44 (I): CA 64.302 64.302 62.090 2.212 RESID 44 (I): CB 38.436 38.436 36.844 1.592 RESID 44 (I): H 7.423 7.423 7.347 0.076 RESID 45 (H): N 119.300 119.300 121.041 -1.741 RESID 45 (H): HA 4.197 4.197 4.522 -0.325 RESID 45 (H): C 178.567 178.567 178.110 0.457 RESID 45 (H): CA 60.199 60.199 59.120 1.079 RESID 45 (H): CB 28.189 28.189 30.890 -2.701 RESID 45 (H): H 8.239 8.239 8.357 -0.118 RESID 46 (V): N 116.775 116.775 116.320 0.455 RESID 46 (V): HA 3.715 3.715 3.640 0.075 RESID 46 (V): C 177.814 177.814 177.537 0.277 RESID 46 (V): CA 66.524 66.524 66.030 0.494 RESID 46 (V): CB 32.167 32.167 31.633 0.534 RESID 46 (V): H 9.050 9.050 8.430 0.620 RESID 47 (M): N 117.452 117.452 118.530 -1.078 RESID 47 (M): HA 4.173 4.173 4.217 -0.044 RESID 47 (M): C 176.758 176.758 177.515 -0.757 RESID 47 (M): CA 58.225 58.225 58.376 -0.151 RESID 47 (M): CB 32.404 32.404 32.682 -0.279 RESID 47 (M): H 7.371 7.371 7.570 -0.199 RESID 48 (D): N 115.879 115.879 117.666 -1.787 RESID 48 (D): HA 4.813 4.813 4.699 0.114 RESID 48 (D): C 174.927 174.927 176.768 -1.841 RESID 48 (D): CA 54.080 54.080 55.001 -0.921 RESID 48 (D): CB 42.564 42.564 41.454 1.110 RESID 48 (D): H 6.887 6.887 7.777 -0.890 RESID 49 (C): N 124.146 124.146 118.243 5.903 RESID 49 (C): C 175.518 175.518 174.486 1.032 RESID 49 (C): CA 61.381 61.381 58.464 2.917 RESID 49 (C): CB 29.062 29.062 29.702 -0.640 RESID 49 (C): H 7.381 7.381 8.118 -0.737 RESID 50 (I): N 124.784 124.784 122.787 1.997 RESID 50 (I): HA 4.306 4.306 4.315 -0.009 RESID 50 (I): C 175.110 175.110 175.551 -0.441 RESID 50 (I): CA 61.307 61.307 59.303 2.004 RESID 50 (I): CB 39.015 39.015 35.967 3.048 RESID 50 (I): H 8.102 8.102 8.506 -0.404 N HA C CA CB H RESID 26 (I): 3.399 -0.410 1.013 -0.656 0.776 -0.189 RESID 27 (H): 4.919 ----- 0.418 -0.517 -3.174 0.037 RESID 28 (S): -1.820 ----- 0.546 0.007 0.488 0.356 RESID 29 (C): 3.552 ----- ----- 0.077 5.045 0.105 RESID 30 (P): ----- 0.359 -0.813 -0.839 0.465 ----- RESID 31 (K): 4.881 0.190 0.001 0.611 0.741 1.227 RESID 32 (C): 2.126 ----- 2.518 1.515 4.734 0.745 RESID 33 (G): 3.743 ----- 0.302 1.375 ----- -0.597 RESID 34 (E): 3.015 -0.459 -1.056 1.033 0.506 -0.074 RESID 35 (V): 7.504 -0.163 ----- 0.732 -0.109 0.346 RESID 36 (L): -12.771 ----- ----- -2.878 0.469 1.082 RESID 37 (P): ----- 0.176 -0.563 0.286 0.354 ----- RESID 38 (D): -2.052 -0.858 -1.980 -2.695 -1.049 -1.366 RESID 39 (I): 8.130 -0.834 0.622 1.365 -0.782 0.459 RESID 40 (D): -0.445 ----- 1.654 0.448 0.416 -0.644 RESID 41 (T): -0.115 -0.330 1.373 1.579 -0.375 0.568 RESID 42 (L): 0.970 -0.251 -1.681 0.414 0.290 -0.483 RESID 43 (Q): -0.079 -0.051 -0.100 0.510 -0.420 0.440 RESID 44 (I): -0.616 -0.184 0.020 2.212 1.592 0.076 RESID 45 (H): -1.741 -0.325 0.457 1.079 -2.701 -0.118 RESID 46 (V): 0.455 0.075 0.277 0.494 0.534 0.620 RESID 47 (M): -1.078 -0.044 -0.757 -0.151 -0.279 -0.199 RESID 48 (D): -1.787 0.114 -1.841 -0.921 1.110 -0.890 RESID 49 (C): 5.903 ----- 1.032 2.917 -0.640 -0.737 RESID 50 (I): 1.997 -0.009 -0.441 2.004 3.048 -0.404 DATA CS_STAT_INFO N RMS: 4.378 ppm Count: 23 Average Difference: -1.221 +/- 4.299 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 20 Average Difference: 0.197 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 23 Average Difference: -0.019 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 26 Average Difference: -0.396 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.831 ppm Count: 25 Average Difference: -0.424 +/- 1.818 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 23 Average Difference: -0.016 +/- 0.642 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.520 -0.229 RESID 25 (P): C 175.811 175.811 175.868 -0.057 RESID 25 (P): CA 63.078 63.078 62.601 0.477 RESID 25 (P): CB 32.104 32.104 32.547 -0.443 RESID 26 (I): N 120.375 120.375 121.446 -1.071 RESID 26 (I): HA 3.964 3.964 4.247 -0.283 RESID 26 (I): C 175.801 175.801 174.620 1.181 RESID 26 (I): CA 60.521 60.521 60.151 0.370 RESID 26 (I): CB 39.333 39.333 38.861 0.472 RESID 26 (I): H 7.899 7.899 8.082 -0.183 RESID 27 (H): N 125.882 125.882 127.570 -1.688 RESID 27 (H): C 173.582 173.582 173.496 0.086 RESID 27 (H): CA 55.003 55.003 54.906 0.097 RESID 27 (H): CB 29.507 29.507 33.224 -3.717 RESID 27 (H): H 8.457 8.457 8.475 -0.018 RESID 28 (S): N 116.161 116.161 117.290 -1.129 RESID 28 (S): C 173.532 173.532 173.840 -0.308 RESID 28 (S): CA 55.642 55.642 57.258 -1.616 RESID 28 (S): CB 65.533 65.533 66.079 -0.546 RESID 28 (S): H 8.027 8.027 8.398 -0.371 RESID 29 (C): N 127.479 127.479 121.524 5.955 RESID 29 (C): CA 56.687 56.687 59.363 -2.676 RESID 29 (C): CB 31.385 31.385 26.795 4.590 RESID 29 (C): H 8.947 8.947 8.721 0.226 RESID 30 (P): HA 4.449 4.449 4.234 0.215 RESID 30 (P): C 176.651 176.651 177.198 -0.547 RESID 30 (P): CA 64.335 64.335 65.253 -0.918 RESID 30 (P): CB 32.424 32.424 31.894 0.530 RESID 31 (K): N 121.996 121.996 116.823 5.173 RESID 31 (K): HA 4.352 4.352 4.287 0.065 RESID 31 (K): C 177.321 177.321 177.546 -0.225 RESID 31 (K): CA 58.621 58.621 57.541 1.080 RESID 31 (K): CB 33.662 33.662 32.684 0.979 RESID 31 (K): H 9.303 9.303 8.409 0.894 RESID 32 (C): N 117.337 117.337 117.076 0.261 RESID 32 (C): C 177.051 177.051 175.667 1.384 RESID 32 (C): CA 58.642 58.642 57.215 1.427 RESID 32 (C): CB 32.802 32.802 26.095 6.707 RESID 32 (C): H 8.556 8.556 8.392 0.164 RESID 33 (G): N 113.158 113.158 109.308 3.850 RESID 33 (G): C 173.711 173.711 173.633 0.078 RESID 33 (G): CA 46.179 46.179 45.678 0.501 RESID 33 (G): H 7.967 7.967 7.621 0.346 RESID 34 (E): N 125.156 125.156 125.406 -0.250 RESID 34 (E): HA 3.943 3.943 4.405 -0.462 RESID 34 (E): C 175.334 175.334 176.459 -1.125 RESID 34 (E): CA 58.048 58.048 57.699 0.349 RESID 34 (E): CB 30.292 30.292 30.770 -0.478 RESID 34 (E): H 8.654 8.654 8.231 0.423 RESID 35 (V): N 124.618 124.618 118.170 6.448 RESID 35 (V): HA 4.166 4.166 4.301 -0.135 RESID 35 (V): CA 62.733 62.733 62.183 0.550 RESID 35 (V): CB 32.315 32.315 32.270 0.045 RESID 35 (V): H 8.332 8.332 8.028 0.304 RESID 36 (L): N 108.308 108.308 123.088 -14.780 RESID 36 (L): CA 50.484 50.484 53.735 -3.251 RESID 36 (L): CB 41.192 41.192 40.965 0.227 RESID 36 (L): H 8.688 8.688 7.857 0.831 RESID 37 (P): HA 4.390 4.390 4.243 0.147 RESID 37 (P): C 176.240 176.240 176.973 -0.733 RESID 37 (P): CA 64.718 64.718 64.694 0.024 RESID 37 (P): CB 32.603 32.603 32.236 0.367 RESID 38 (D): N 111.540 111.540 113.861 -2.321 RESID 38 (D): HA 4.272 4.272 4.815 -0.543 RESID 38 (D): C 174.566 174.566 176.276 -1.710 RESID 38 (D): CA 52.589 52.589 55.293 -2.704 RESID 38 (D): CB 42.381 42.381 43.171 -0.790 RESID 38 (D): H 7.107 7.107 8.431 -1.324 RESID 39 (I): N 118.049 118.049 109.913 8.136 RESID 39 (I): HA 3.563 3.563 4.397 -0.834 RESID 39 (I): C 176.609 176.609 175.977 0.632 RESID 39 (I): CA 63.151 63.151 61.642 1.509 RESID 39 (I): CB 38.401 38.401 39.242 -0.841 RESID 39 (I): H 8.096 8.096 7.674 0.422 RESID 40 (D): N 123.096 123.096 123.837 -0.741 RESID 40 (D): C 179.109 179.109 177.697 1.412 RESID 40 (D): CA 57.718 57.718 57.307 0.411 RESID 40 (D): CB 40.549 40.549 40.170 0.379 RESID 40 (D): H 7.919 7.919 8.452 -0.533 RESID 41 (T): N 115.411 115.411 114.854 0.557 RESID 41 (T): HA 3.933 3.933 4.315 -0.382 RESID 41 (T): C 177.991 177.991 175.984 2.007 RESID 41 (T): CA 66.222 66.222 64.237 1.985 RESID 41 (T): CB 68.200 68.200 68.923 -0.723 RESID 41 (T): H 8.747 8.747 8.109 0.638 RESID 42 (L): N 124.027 124.027 122.709 1.318 RESID 42 (L): HA 4.097 4.097 4.204 -0.107 RESID 42 (L): C 177.171 177.171 177.659 -0.488 RESID 42 (L): CA 59.055 59.055 58.849 0.206 RESID 42 (L): CB 41.352 41.352 41.251 0.101 RESID 42 (L): H 7.957 7.957 8.407 -0.450 RESID 43 (Q): N 117.352 117.352 117.980 -0.628 RESID 43 (Q): HA 4.027 4.027 4.043 -0.016 RESID 43 (Q): C 178.656 178.656 178.865 -0.209 RESID 43 (Q): CA 59.289 59.289 58.786 0.503 RESID 43 (Q): CB 28.094 28.094 28.737 -0.643 RESID 43 (Q): H 8.148 8.148 7.505 0.643 RESID 44 (I): N 118.482 118.482 119.824 -1.342 RESID 44 (I): HA 3.787 3.787 3.758 0.029 RESID 44 (I): C 178.168 178.168 177.685 0.483 RESID 44 (I): CA 64.302 64.302 64.922 -0.620 RESID 44 (I): CB 38.436 38.436 38.171 0.265 RESID 44 (I): H 7.423 7.423 7.421 0.002 RESID 45 (H): N 119.300 119.300 119.480 -0.180 RESID 45 (H): HA 4.197 4.197 4.356 -0.159 RESID 45 (H): C 178.567 178.567 177.749 0.818 RESID 45 (H): CA 60.199 60.199 58.501 1.698 RESID 45 (H): CB 28.189 28.189 29.843 -1.653 RESID 45 (H): H 8.239 8.239 7.987 0.252 RESID 46 (V): N 116.775 116.775 120.097 -3.322 RESID 46 (V): HA 3.715 3.715 3.583 0.132 RESID 46 (V): C 177.814 177.814 176.765 1.049 RESID 46 (V): CA 66.524 66.524 65.715 0.809 RESID 46 (V): CB 32.167 32.167 31.755 0.412 RESID 46 (V): H 9.050 9.050 8.311 0.739 RESID 47 (M): N 117.452 117.452 115.902 1.550 RESID 47 (M): HA 4.173 4.173 4.228 -0.055 RESID 47 (M): C 176.758 176.758 176.943 -0.185 RESID 47 (M): CA 58.225 58.225 58.065 0.160 RESID 47 (M): CB 32.404 32.404 32.553 -0.149 RESID 47 (M): H 7.371 7.371 7.411 -0.040 RESID 48 (D): N 115.879 115.879 118.994 -3.115 RESID 48 (D): HA 4.813 4.813 4.683 0.130 RESID 48 (D): C 174.927 174.927 176.203 -1.276 RESID 48 (D): CA 54.080 54.080 54.747 -0.667 RESID 48 (D): CB 42.564 42.564 42.443 0.121 RESID 48 (D): H 6.887 6.887 7.817 -0.930 RESID 49 (C): N 124.146 124.146 118.008 6.138 RESID 49 (C): C 175.518 175.518 173.998 1.520 RESID 49 (C): CA 61.381 61.381 58.362 3.019 RESID 49 (C): CB 29.062 29.062 29.228 -0.166 RESID 49 (C): H 7.381 7.381 7.824 -0.443 RESID 50 (I): N 124.784 124.784 122.044 2.740 RESID 50 (I): HA 4.306 4.306 4.267 0.039 RESID 50 (I): C 175.110 175.110 175.252 -0.142 RESID 50 (I): CA 61.307 61.307 60.755 0.552 RESID 50 (I): CB 39.015 39.015 38.530 0.485 RESID 50 (I): H 8.102 8.102 8.364 -0.262 N HA C CA CB H RESID 26 (I): -1.071 -0.283 1.181 0.370 0.472 -0.183 RESID 27 (H): -1.688 ----- 0.086 0.097 -3.717 -0.018 RESID 28 (S): -1.129 ----- -0.308 -1.616 -0.546 -0.371 RESID 29 (C): 5.955 ----- ----- -2.676 4.590 0.226 RESID 30 (P): ----- 0.215 -0.547 -0.918 0.530 ----- RESID 31 (K): 5.173 0.065 -0.225 1.080 0.979 0.894 RESID 32 (C): 0.261 ----- 1.384 1.427 6.707 0.164 RESID 33 (G): 3.850 ----- 0.078 0.501 ----- 0.346 RESID 34 (E): -0.250 -0.462 -1.125 0.349 -0.478 0.423 RESID 35 (V): 6.448 -0.135 ----- 0.550 0.045 0.304 RESID 36 (L): -14.780 ----- ----- -3.251 0.227 0.831 RESID 37 (P): ----- 0.147 -0.733 0.024 0.367 ----- RESID 38 (D): -2.321 -0.543 -1.710 -2.704 -0.790 -1.324 RESID 39 (I): 8.136 -0.834 0.632 1.509 -0.841 0.422 RESID 40 (D): -0.741 ----- 1.412 0.411 0.379 -0.533 RESID 41 (T): 0.557 -0.382 2.007 1.985 -0.723 0.638 RESID 42 (L): 1.318 -0.107 -0.488 0.206 0.101 -0.450 RESID 43 (Q): -0.628 -0.016 -0.209 0.503 -0.643 0.643 RESID 44 (I): -1.342 0.029 0.483 -0.620 0.265 0.002 RESID 45 (H): -0.180 -0.159 0.818 1.698 -1.653 0.252 RESID 46 (V): -3.322 0.132 1.049 0.809 0.412 0.739 RESID 47 (M): 1.550 -0.055 -0.185 0.160 -0.149 -0.040 RESID 48 (D): -3.115 0.130 -1.276 -0.667 0.121 -0.930 RESID 49 (C): 6.138 ----- 1.520 3.019 -0.166 -0.443 RESID 50 (I): 2.740 0.039 -0.142 0.552 0.485 -0.262 DATA CS_STAT_INFO N RMS: 4.602 ppm Count: 23 Average Difference: -0.503 +/- 4.678 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 20 Average Difference: 0.128 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 23 Average Difference: -0.158 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 26 Average Difference: -0.126 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.876 ppm Count: 25 Average Difference: -0.221 +/- 1.901 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 23 Average Difference: -0.058 +/- 0.565 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.725 -0.434 RESID 25 (P): C 175.811 175.811 175.550 0.261 RESID 25 (P): CA 63.078 63.078 62.898 0.180 RESID 25 (P): CB 32.104 32.104 32.286 -0.182 RESID 26 (I): N 120.375 120.375 116.525 3.850 RESID 26 (I): HA 3.964 3.964 4.676 -0.712 RESID 26 (I): C 175.801 175.801 174.208 1.593 RESID 26 (I): CA 60.521 60.521 58.791 1.730 RESID 26 (I): CB 39.333 39.333 41.311 -1.978 RESID 26 (I): H 7.899 7.899 8.081 -0.182 RESID 27 (H): N 125.882 125.882 120.350 5.532 RESID 27 (H): C 173.582 173.582 173.206 0.376 RESID 27 (H): CA 55.003 55.003 55.873 -0.870 RESID 27 (H): CB 29.507 29.507 33.050 -3.543 RESID 27 (H): H 8.457 8.457 8.598 -0.141 RESID 28 (S): N 116.161 116.161 118.762 -2.601 RESID 28 (S): C 173.532 173.532 173.247 0.285 RESID 28 (S): CA 55.642 55.642 56.575 -0.933 RESID 28 (S): CB 65.533 65.533 66.377 -0.844 RESID 28 (S): H 8.027 8.027 7.810 0.217 RESID 29 (C): N 127.479 127.479 121.356 6.123 RESID 29 (C): CA 56.687 56.687 58.930 -2.243 RESID 29 (C): CB 31.385 31.385 26.679 4.706 RESID 29 (C): H 8.947 8.947 8.746 0.201 RESID 30 (P): HA 4.449 4.449 4.121 0.328 RESID 30 (P): C 176.651 176.651 177.421 -0.770 RESID 30 (P): CA 64.335 64.335 65.526 -1.191 RESID 30 (P): CB 32.424 32.424 31.920 0.504 RESID 31 (K): N 121.996 121.996 116.804 5.192 RESID 31 (K): HA 4.352 4.352 4.214 0.138 RESID 31 (K): C 177.321 177.321 177.691 -0.370 RESID 31 (K): CA 58.621 58.621 57.360 1.261 RESID 31 (K): CB 33.662 33.662 32.584 1.078 RESID 31 (K): H 9.303 9.303 8.269 1.034 RESID 32 (C): N 117.337 117.337 119.342 -2.005 RESID 32 (C): C 177.051 177.051 175.833 1.218 RESID 32 (C): CA 58.642 58.642 58.579 0.063 RESID 32 (C): CB 32.802 32.802 25.894 6.908 RESID 32 (C): H 8.556 8.556 8.384 0.172 RESID 33 (G): N 113.158 113.158 109.387 3.771 RESID 33 (G): C 173.711 173.711 173.635 0.076 RESID 33 (G): CA 46.179 46.179 45.654 0.525 RESID 33 (G): H 7.967 7.967 7.652 0.315 RESID 34 (E): N 125.156 125.156 124.940 0.216 RESID 34 (E): HA 3.943 3.943 4.496 -0.553 RESID 34 (E): C 175.334 175.334 176.942 -1.608 RESID 34 (E): CA 58.048 58.048 56.725 1.323 RESID 34 (E): CB 30.292 30.292 30.382 -0.090 RESID 34 (E): H 8.654 8.654 8.082 0.572 RESID 35 (V): N 124.618 124.618 117.072 7.546 RESID 35 (V): HA 4.166 4.166 4.396 -0.230 RESID 35 (V): CA 62.733 62.733 61.665 1.068 RESID 35 (V): CB 32.315 32.315 32.307 0.008 RESID 35 (V): H 8.332 8.332 7.956 0.376 RESID 36 (L): N 108.308 108.308 121.889 -13.581 RESID 36 (L): CA 50.484 50.484 53.435 -2.951 RESID 36 (L): CB 41.192 41.192 40.935 0.257 RESID 36 (L): H 8.688 8.688 7.713 0.975 RESID 37 (P): HA 4.390 4.390 4.291 0.099 RESID 37 (P): C 176.240 176.240 176.630 -0.390 RESID 37 (P): CA 64.718 64.718 64.152 0.566 RESID 37 (P): CB 32.603 32.603 32.192 0.411 RESID 38 (D): N 111.540 111.540 115.160 -3.620 RESID 38 (D): HA 4.272 4.272 4.881 -0.609 RESID 38 (D): C 174.566 174.566 176.331 -1.765 RESID 38 (D): CA 52.589 52.589 55.145 -2.556 RESID 38 (D): CB 42.381 42.381 42.947 -0.566 RESID 38 (D): H 7.107 7.107 8.473 -1.366 RESID 39 (I): N 118.049 118.049 116.648 1.401 RESID 39 (I): HA 3.563 3.563 4.269 -0.706 RESID 39 (I): C 176.609 176.609 176.951 -0.342 RESID 39 (I): CA 63.151 63.151 61.701 1.450 RESID 39 (I): CB 38.401 38.401 39.559 -1.158 RESID 39 (I): H 8.096 8.096 7.666 0.430 RESID 40 (D): N 123.096 123.096 122.364 0.732 RESID 40 (D): C 179.109 179.109 177.554 1.555 RESID 40 (D): CA 57.718 57.718 57.240 0.477 RESID 40 (D): CB 40.549 40.549 40.149 0.400 RESID 40 (D): H 7.919 7.919 8.321 -0.402 RESID 41 (T): N 115.411 115.411 114.244 1.167 RESID 41 (T): HA 3.933 3.933 4.238 -0.305 RESID 41 (T): C 177.991 177.991 176.877 1.114 RESID 41 (T): CA 66.222 66.222 64.349 1.873 RESID 41 (T): CB 68.200 68.200 68.669 -0.469 RESID 41 (T): H 8.747 8.747 8.134 0.613 RESID 42 (L): N 124.027 124.027 122.621 1.406 RESID 42 (L): HA 4.097 4.097 4.314 -0.217 RESID 42 (L): C 177.171 177.171 177.856 -0.685 RESID 42 (L): CA 59.055 59.055 58.377 0.678 RESID 42 (L): CB 41.352 41.352 41.347 0.005 RESID 42 (L): H 7.957 7.957 8.191 -0.234 RESID 43 (Q): N 117.352 117.352 117.746 -0.394 RESID 43 (Q): HA 4.027 4.027 3.974 0.053 RESID 43 (Q): C 178.656 178.656 179.018 -0.362 RESID 43 (Q): CA 59.289 59.289 58.999 0.290 RESID 43 (Q): CB 28.094 28.094 28.505 -0.411 RESID 43 (Q): H 8.148 8.148 7.741 0.407 RESID 44 (I): N 118.482 118.482 118.579 -0.097 RESID 44 (I): HA 3.787 3.787 3.822 -0.035 RESID 44 (I): C 178.168 178.168 177.941 0.227 RESID 44 (I): CA 64.302 64.302 64.380 -0.078 RESID 44 (I): CB 38.436 38.436 37.980 0.457 RESID 44 (I): H 7.423 7.423 7.426 -0.003 RESID 45 (H): N 119.300 119.300 120.067 -0.767 RESID 45 (H): HA 4.197 4.197 4.289 -0.092 RESID 45 (H): C 178.567 178.567 177.612 0.955 RESID 45 (H): CA 60.199 60.199 58.105 2.094 RESID 45 (H): CB 28.189 28.189 29.444 -1.255 RESID 45 (H): H 8.239 8.239 7.937 0.302 RESID 46 (V): N 116.775 116.775 118.942 -2.167 RESID 46 (V): HA 3.715 3.715 3.523 0.192 RESID 46 (V): C 177.814 177.814 176.737 1.077 RESID 46 (V): CA 66.524 66.524 65.742 0.782 RESID 46 (V): CB 32.167 32.167 31.635 0.532 RESID 46 (V): H 9.050 9.050 8.222 0.828 RESID 47 (M): N 117.452 117.452 114.403 3.049 RESID 47 (M): HA 4.173 4.173 4.249 -0.076 RESID 47 (M): C 176.758 176.758 177.071 -0.313 RESID 47 (M): CA 58.225 58.225 57.719 0.506 RESID 47 (M): CB 32.404 32.404 32.382 0.022 RESID 47 (M): H 7.371 7.371 7.378 -0.007 RESID 48 (D): N 115.879 115.879 118.285 -2.406 RESID 48 (D): HA 4.813 4.813 4.730 0.083 RESID 48 (D): C 174.927 174.927 176.343 -1.416 RESID 48 (D): CA 54.080 54.080 55.070 -0.990 RESID 48 (D): CB 42.564 42.564 41.828 0.736 RESID 48 (D): H 6.887 6.887 8.043 -1.156 RESID 49 (C): N 124.146 124.146 117.531 6.615 RESID 49 (C): C 175.518 175.518 174.823 0.695 RESID 49 (C): CA 61.381 61.381 58.418 2.963 RESID 49 (C): CB 29.062 29.062 29.517 -0.455 RESID 49 (C): H 7.381 7.381 7.848 -0.467 RESID 50 (I): N 124.784 124.784 123.359 1.425 RESID 50 (I): HA 4.306 4.306 4.436 -0.130 RESID 50 (I): C 175.110 175.110 174.662 0.448 RESID 50 (I): CA 61.307 61.307 60.620 0.688 RESID 50 (I): CB 39.015 39.015 38.885 0.131 RESID 50 (I): H 8.102 8.102 8.219 -0.117 N HA C CA CB H RESID 26 (I): 3.850 -0.712 1.593 1.730 -1.978 -0.182 RESID 27 (H): 5.532 ----- 0.376 -0.870 -3.543 -0.141 RESID 28 (S): -2.601 ----- 0.285 -0.933 -0.844 0.217 RESID 29 (C): 6.123 ----- ----- -2.243 4.706 0.201 RESID 30 (P): ----- 0.328 -0.770 -1.191 0.504 ----- RESID 31 (K): 5.192 0.138 -0.370 1.261 1.078 1.034 RESID 32 (C): -2.005 ----- 1.218 0.063 6.908 0.172 RESID 33 (G): 3.771 ----- 0.076 0.525 ----- 0.315 RESID 34 (E): 0.216 -0.553 -1.608 1.323 -0.090 0.572 RESID 35 (V): 7.546 -0.230 ----- 1.068 0.008 0.376 RESID 36 (L): -13.581 ----- ----- -2.951 0.257 0.975 RESID 37 (P): ----- 0.099 -0.390 0.566 0.411 ----- RESID 38 (D): -3.620 -0.609 -1.765 -2.556 -0.566 -1.366 RESID 39 (I): 1.401 -0.706 -0.342 1.450 -1.158 0.430 RESID 40 (D): 0.732 ----- 1.555 0.477 0.400 -0.402 RESID 41 (T): 1.167 -0.305 1.114 1.873 -0.469 0.613 RESID 42 (L): 1.406 -0.217 -0.685 0.678 0.005 -0.234 RESID 43 (Q): -0.394 0.053 -0.362 0.290 -0.411 0.407 RESID 44 (I): -0.097 -0.035 0.227 -0.078 0.457 -0.003 RESID 45 (H): -0.767 -0.092 0.955 2.094 -1.255 0.302 RESID 46 (V): -2.167 0.192 1.077 0.782 0.532 0.828 RESID 47 (M): 3.049 -0.076 -0.313 0.506 0.022 -0.007 RESID 48 (D): -2.406 0.083 -1.416 -0.990 0.736 -1.156 RESID 49 (C): 6.615 ----- 0.695 2.963 -0.455 -0.467 RESID 50 (I): 1.425 -0.130 0.448 0.688 0.131 -0.117 DATA CS_STAT_INFO N RMS: 4.480 ppm Count: 23 Average Difference: -0.886 +/- 4.490 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 20 Average Difference: 0.166 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 23 Average Difference: -0.081 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 26 Average Difference: -0.258 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.937 ppm Count: 25 Average Difference: -0.208 +/- 1.965 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 23 Average Difference: -0.103 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.393 -0.102 RESID 25 (P): C 175.811 175.811 175.201 0.610 RESID 25 (P): CA 63.078 63.078 63.599 -0.521 RESID 25 (P): CB 32.104 32.104 32.044 0.060 RESID 26 (I): N 120.375 120.375 123.675 -3.300 RESID 26 (I): HA 3.964 3.964 4.365 -0.401 RESID 26 (I): C 175.801 175.801 173.972 1.829 RESID 26 (I): CA 60.521 60.521 59.730 0.791 RESID 26 (I): CB 39.333 39.333 40.511 -1.177 RESID 26 (I): H 7.899 7.899 7.729 0.171 RESID 27 (H): N 125.882 125.882 125.744 0.138 RESID 27 (H): C 173.582 173.582 173.819 -0.237 RESID 27 (H): CA 55.003 55.003 55.323 -0.320 RESID 27 (H): CB 29.507 29.507 33.723 -4.216 RESID 27 (H): H 8.457 8.457 8.580 -0.123 RESID 28 (S): N 116.161 116.161 117.050 -0.889 RESID 28 (S): C 173.532 173.532 173.668 -0.136 RESID 28 (S): CA 55.642 55.642 57.032 -1.390 RESID 28 (S): CB 65.533 65.533 66.345 -0.812 RESID 28 (S): H 8.027 8.027 8.398 -0.371 RESID 29 (C): N 127.479 127.479 122.256 5.223 RESID 29 (C): CA 56.687 56.687 57.819 -1.132 RESID 29 (C): CB 31.385 31.385 26.660 4.725 RESID 29 (C): H 8.947 8.947 8.801 0.146 RESID 30 (P): HA 4.449 4.449 4.085 0.364 RESID 30 (P): C 176.651 176.651 177.242 -0.591 RESID 30 (P): CA 64.335 64.335 65.393 -1.058 RESID 30 (P): CB 32.424 32.424 31.751 0.673 RESID 31 (K): N 121.996 121.996 116.204 5.792 RESID 31 (K): HA 4.352 4.352 4.288 0.064 RESID 31 (K): C 177.321 177.321 178.340 -1.019 RESID 31 (K): CA 58.621 58.621 57.267 1.355 RESID 31 (K): CB 33.662 33.662 31.883 1.779 RESID 31 (K): H 9.303 9.303 8.345 0.958 RESID 32 (C): N 117.337 117.337 118.062 -0.725 RESID 32 (C): C 177.051 177.051 175.825 1.226 RESID 32 (C): CA 58.642 58.642 58.652 -0.010 RESID 32 (C): CB 32.802 32.802 26.812 5.990 RESID 32 (C): H 8.556 8.556 8.305 0.251 RESID 33 (G): N 113.158 113.158 109.171 3.987 RESID 33 (G): C 173.711 173.711 173.749 -0.038 RESID 33 (G): CA 46.179 46.179 45.995 0.184 RESID 33 (G): H 7.967 7.967 7.730 0.237 RESID 34 (E): N 125.156 125.156 123.751 1.405 RESID 34 (E): HA 3.943 3.943 4.459 -0.516 RESID 34 (E): C 175.334 175.334 176.698 -1.364 RESID 34 (E): CA 58.048 58.048 57.020 1.028 RESID 34 (E): CB 30.292 30.292 32.226 -1.934 RESID 34 (E): H 8.654 8.654 8.147 0.507 RESID 35 (V): N 124.618 124.618 115.104 9.514 RESID 35 (V): HA 4.166 4.166 4.398 -0.232 RESID 35 (V): CA 62.733 62.733 61.583 1.150 RESID 35 (V): CB 32.315 32.315 32.546 -0.231 RESID 35 (V): H 8.332 8.332 8.025 0.307 RESID 36 (L): N 108.308 108.308 122.476 -14.168 RESID 36 (L): CA 50.484 50.484 53.717 -3.233 RESID 36 (L): CB 41.192 41.192 40.408 0.784 RESID 36 (L): H 8.688 8.688 8.007 0.681 RESID 37 (P): HA 4.390 4.390 4.264 0.126 RESID 37 (P): C 176.240 176.240 176.560 -0.320 RESID 37 (P): CA 64.718 64.718 64.206 0.512 RESID 37 (P): CB 32.603 32.603 32.324 0.279 RESID 38 (D): N 111.540 111.540 114.680 -3.140 RESID 38 (D): HA 4.272 4.272 4.958 -0.686 RESID 38 (D): C 174.566 174.566 176.150 -1.584 RESID 38 (D): CA 52.589 52.589 55.230 -2.641 RESID 38 (D): CB 42.381 42.381 44.184 -1.803 RESID 38 (D): H 7.107 7.107 8.822 -1.715 RESID 39 (I): N 118.049 118.049 112.320 5.729 RESID 39 (I): HA 3.563 3.563 4.310 -0.747 RESID 39 (I): C 176.609 176.609 176.427 0.182 RESID 39 (I): CA 63.151 63.151 62.093 1.058 RESID 39 (I): CB 38.401 38.401 39.562 -1.161 RESID 39 (I): H 8.096 8.096 7.904 0.192 RESID 40 (D): N 123.096 123.096 123.671 -0.575 RESID 40 (D): C 179.109 179.109 177.597 1.512 RESID 40 (D): CA 57.718 57.718 57.536 0.182 RESID 40 (D): CB 40.549 40.549 40.293 0.256 RESID 40 (D): H 7.919 7.919 8.480 -0.561 RESID 41 (T): N 115.411 115.411 113.051 2.360 RESID 41 (T): HA 3.933 3.933 4.253 -0.320 RESID 41 (T): C 177.991 177.991 176.515 1.476 RESID 41 (T): CA 66.222 66.222 64.583 1.639 RESID 41 (T): CB 68.200 68.200 68.870 -0.670 RESID 41 (T): H 8.747 8.747 8.159 0.588 RESID 42 (L): N 124.027 124.027 124.021 0.006 RESID 42 (L): HA 4.097 4.097 4.371 -0.274 RESID 42 (L): C 177.171 177.171 177.758 -0.587 RESID 42 (L): CA 59.055 59.055 58.287 0.768 RESID 42 (L): CB 41.352 41.352 41.172 0.180 RESID 42 (L): H 7.957 7.957 8.131 -0.174 RESID 43 (Q): N 117.352 117.352 118.393 -1.041 RESID 43 (Q): HA 4.027 4.027 4.016 0.011 RESID 43 (Q): C 178.656 178.656 178.556 0.100 RESID 43 (Q): CA 59.289 59.289 58.726 0.563 RESID 43 (Q): CB 28.094 28.094 28.107 -0.013 RESID 43 (Q): H 8.148 8.148 7.743 0.405 RESID 44 (I): N 118.482 118.482 119.637 -1.155 RESID 44 (I): HA 3.787 3.787 3.872 -0.085 RESID 44 (I): C 178.168 178.168 177.749 0.419 RESID 44 (I): CA 64.302 64.302 63.488 0.814 RESID 44 (I): CB 38.436 38.436 37.364 1.071 RESID 44 (I): H 7.423 7.423 7.458 -0.035 RESID 45 (H): N 119.300 119.300 120.566 -1.266 RESID 45 (H): HA 4.197 4.197 4.318 -0.121 RESID 45 (H): C 178.567 178.567 177.707 0.860 RESID 45 (H): CA 60.199 60.199 58.623 1.576 RESID 45 (H): CB 28.189 28.189 29.655 -1.466 RESID 45 (H): H 8.239 8.239 7.903 0.336 RESID 46 (V): N 116.775 116.775 119.806 -3.031 RESID 46 (V): HA 3.715 3.715 3.509 0.206 RESID 46 (V): C 177.814 177.814 176.689 1.125 RESID 46 (V): CA 66.524 66.524 66.036 0.488 RESID 46 (V): CB 32.167 32.167 31.748 0.419 RESID 46 (V): H 9.050 9.050 8.572 0.478 RESID 47 (M): N 117.452 117.452 115.724 1.728 RESID 47 (M): HA 4.173 4.173 4.216 -0.043 RESID 47 (M): C 176.758 176.758 176.808 -0.050 RESID 47 (M): CA 58.225 58.225 57.920 0.305 RESID 47 (M): CB 32.404 32.404 32.560 -0.156 RESID 47 (M): H 7.371 7.371 7.386 -0.015 RESID 48 (D): N 115.879 115.879 118.552 -2.673 RESID 48 (D): HA 4.813 4.813 4.694 0.119 RESID 48 (D): C 174.927 174.927 176.307 -1.380 RESID 48 (D): CA 54.080 54.080 55.141 -1.061 RESID 48 (D): CB 42.564 42.564 41.822 0.742 RESID 48 (D): H 6.887 6.887 7.905 -1.018 RESID 49 (C): N 124.146 124.146 117.388 6.758 RESID 49 (C): C 175.518 175.518 174.564 0.954 RESID 49 (C): CA 61.381 61.381 58.379 3.002 RESID 49 (C): CB 29.062 29.062 29.440 -0.378 RESID 49 (C): H 7.381 7.381 7.719 -0.338 RESID 50 (I): N 124.784 124.784 120.897 3.887 RESID 50 (I): HA 4.306 4.306 4.441 -0.135 RESID 50 (I): C 175.110 175.110 175.365 -0.255 RESID 50 (I): CA 61.307 61.307 60.579 0.728 RESID 50 (I): CB 39.015 39.015 37.691 1.324 RESID 50 (I): H 8.102 8.102 8.158 -0.056 N HA C CA CB H RESID 26 (I): -3.300 -0.401 1.829 0.791 -1.177 0.171 RESID 27 (H): 0.138 ----- -0.237 -0.320 -4.216 -0.123 RESID 28 (S): -0.889 ----- -0.136 -1.390 -0.812 -0.371 RESID 29 (C): 5.223 ----- ----- -1.132 4.725 0.146 RESID 30 (P): ----- 0.364 -0.591 -1.058 0.673 ----- RESID 31 (K): 5.792 0.064 -1.019 1.355 1.779 0.958 RESID 32 (C): -0.725 ----- 1.226 -0.010 5.990 0.251 RESID 33 (G): 3.987 ----- -0.038 0.184 ----- 0.237 RESID 34 (E): 1.405 -0.516 -1.364 1.028 -1.934 0.507 RESID 35 (V): 9.514 -0.232 ----- 1.150 -0.231 0.307 RESID 36 (L): -14.168 ----- ----- -3.233 0.784 0.681 RESID 37 (P): ----- 0.126 -0.320 0.512 0.279 ----- RESID 38 (D): -3.140 -0.686 -1.584 -2.641 -1.803 -1.715 RESID 39 (I): 5.729 -0.747 0.182 1.058 -1.161 0.192 RESID 40 (D): -0.575 ----- 1.512 0.182 0.256 -0.561 RESID 41 (T): 2.360 -0.320 1.476 1.639 -0.670 0.588 RESID 42 (L): 0.006 -0.274 -0.587 0.768 0.180 -0.174 RESID 43 (Q): -1.041 0.011 0.100 0.563 -0.013 0.405 RESID 44 (I): -1.155 -0.085 0.419 0.814 1.071 -0.035 RESID 45 (H): -1.266 -0.121 0.860 1.576 -1.466 0.336 RESID 46 (V): -3.031 0.206 1.125 0.488 0.419 0.478 RESID 47 (M): 1.728 -0.043 -0.050 0.305 -0.156 -0.015 RESID 48 (D): -2.673 0.119 -1.380 -1.061 0.742 -1.018 RESID 49 (C): 6.758 ----- 0.954 3.002 -0.378 -0.338 RESID 50 (I): 3.887 -0.135 -0.255 0.728 1.324 -0.056 DATA CS_STAT_INFO N RMS: 4.731 ppm Count: 23 Average Difference: -0.633 +/- 4.794 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 20 Average Difference: 0.140 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 23 Average Difference: -0.119 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 26 Average Difference: -0.184 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.972 ppm Count: 25 Average Difference: -0.171 +/- 2.005 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 23 Average Difference: -0.037 +/- 0.578 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.672 -0.381 RESID 25 (P): C 175.811 175.811 175.537 0.274 RESID 25 (P): CA 63.078 63.078 62.956 0.122 RESID 25 (P): CB 32.104 32.104 32.898 -0.794 RESID 26 (I): N 120.375 120.375 117.718 2.657 RESID 26 (I): HA 3.964 3.964 4.498 -0.534 RESID 26 (I): C 175.801 175.801 174.517 1.284 RESID 26 (I): CA 60.521 60.521 60.605 -0.083 RESID 26 (I): CB 39.333 39.333 39.426 -0.093 RESID 26 (I): H 7.899 7.899 8.229 -0.330 RESID 27 (H): N 125.882 125.882 125.329 0.553 RESID 27 (H): C 173.582 173.582 173.962 -0.380 RESID 27 (H): CA 55.003 55.003 55.648 -0.645 RESID 27 (H): CB 29.507 29.507 33.764 -4.257 RESID 27 (H): H 8.457 8.457 8.592 -0.135 RESID 28 (S): N 116.161 116.161 116.948 -0.787 RESID 28 (S): C 173.532 173.532 173.885 -0.353 RESID 28 (S): CA 55.642 55.642 56.949 -1.307 RESID 28 (S): CB 65.533 65.533 65.021 0.512 RESID 28 (S): H 8.027 8.027 8.466 -0.439 RESID 29 (C): N 127.479 127.479 122.435 5.044 RESID 29 (C): CA 56.687 56.687 56.494 0.193 RESID 29 (C): CB 31.385 31.385 27.544 3.841 RESID 29 (C): H 8.947 8.947 9.029 -0.082 RESID 30 (P): HA 4.449 4.449 4.295 0.154 RESID 30 (P): C 176.651 176.651 177.347 -0.696 RESID 30 (P): CA 64.335 64.335 64.759 -0.424 RESID 30 (P): CB 32.424 32.424 32.348 0.076 RESID 31 (K): N 121.996 121.996 117.952 4.044 RESID 31 (K): HA 4.352 4.352 4.131 0.221 RESID 31 (K): C 177.321 177.321 177.814 -0.493 RESID 31 (K): CA 58.621 58.621 58.293 0.328 RESID 31 (K): CB 33.662 33.662 32.672 0.990 RESID 31 (K): H 9.303 9.303 8.025 1.278 RESID 32 (C): N 117.337 117.337 112.296 5.041 RESID 32 (C): C 177.051 177.051 175.359 1.692 RESID 32 (C): CA 58.642 58.642 57.697 0.945 RESID 32 (C): CB 32.802 32.802 29.621 3.181 RESID 32 (C): H 8.556 8.556 7.869 0.687 RESID 33 (G): N 113.158 113.158 109.600 3.558 RESID 33 (G): C 173.711 173.711 172.946 0.765 RESID 33 (G): CA 46.179 46.179 44.839 1.340 RESID 33 (G): H 7.967 7.967 8.144 -0.177 RESID 34 (E): N 125.156 125.156 119.548 5.608 RESID 34 (E): HA 3.943 3.943 4.407 -0.464 RESID 34 (E): C 175.334 175.334 176.732 -1.398 RESID 34 (E): CA 58.048 58.048 57.243 0.805 RESID 34 (E): CB 30.292 30.292 32.027 -1.735 RESID 34 (E): H 8.654 8.654 8.714 -0.060 RESID 35 (V): N 124.618 124.618 114.608 10.010 RESID 35 (V): HA 4.166 4.166 4.221 -0.055 RESID 35 (V): CA 62.733 62.733 63.264 -0.531 RESID 35 (V): CB 32.315 32.315 32.519 -0.204 RESID 35 (V): H 8.332 8.332 8.260 0.072 RESID 36 (L): N 108.308 108.308 122.202 -13.894 RESID 36 (L): CA 50.484 50.484 52.208 -1.724 RESID 36 (L): CB 41.192 41.192 41.350 -0.158 RESID 36 (L): H 8.688 8.688 7.673 1.015 RESID 37 (P): HA 4.390 4.390 5.040 -0.650 RESID 37 (P): C 176.240 176.240 176.223 0.017 RESID 37 (P): CA 64.718 64.718 62.556 2.162 RESID 37 (P): CB 32.603 32.603 32.518 0.085 RESID 38 (D): N 111.540 111.540 124.386 -12.846 RESID 38 (D): HA 4.272 4.272 4.794 -0.522 RESID 38 (D): C 174.566 174.566 177.437 -2.871 RESID 38 (D): CA 52.589 52.589 53.553 -0.964 RESID 38 (D): CB 42.381 42.381 41.040 1.341 RESID 38 (D): H 7.107 7.107 8.558 -1.451 RESID 39 (I): N 118.049 118.049 122.684 -4.635 RESID 39 (I): HA 3.563 3.563 3.582 -0.019 RESID 39 (I): C 176.609 176.609 176.276 0.333 RESID 39 (I): CA 63.151 63.151 64.584 -1.433 RESID 39 (I): CB 38.401 38.401 38.357 0.044 RESID 39 (I): H 8.096 8.096 8.566 -0.470 RESID 40 (D): N 123.096 123.096 117.493 5.603 RESID 40 (D): C 179.109 179.109 178.351 0.758 RESID 40 (D): CA 57.718 57.718 57.541 0.177 RESID 40 (D): CB 40.549 40.549 40.330 0.219 RESID 40 (D): H 7.919 7.919 8.478 -0.559 RESID 41 (T): N 115.411 115.411 116.334 -0.923 RESID 41 (T): HA 3.933 3.933 4.233 -0.300 RESID 41 (T): C 177.991 177.991 176.354 1.637 RESID 41 (T): CA 66.222 66.222 65.354 0.868 RESID 41 (T): CB 68.200 68.200 68.933 -0.733 RESID 41 (T): H 8.747 8.747 8.334 0.413 RESID 42 (L): N 124.027 124.027 122.513 1.514 RESID 42 (L): HA 4.097 4.097 4.292 -0.195 RESID 42 (L): C 177.171 177.171 177.061 0.110 RESID 42 (L): CA 59.055 59.055 59.022 0.033 RESID 42 (L): CB 41.352 41.352 41.925 -0.573 RESID 42 (L): H 7.957 7.957 8.729 -0.772 RESID 43 (Q): N 117.352 117.352 118.834 -1.482 RESID 43 (Q): HA 4.027 4.027 4.078 -0.051 RESID 43 (Q): C 178.656 178.656 178.563 0.093 RESID 43 (Q): CA 59.289 59.289 58.435 0.854 RESID 43 (Q): CB 28.094 28.094 27.853 0.241 RESID 43 (Q): H 8.148 8.148 7.850 0.298 RESID 44 (I): N 118.482 118.482 119.710 -1.228 RESID 44 (I): HA 3.787 3.787 3.914 -0.127 RESID 44 (I): C 178.168 178.168 177.655 0.513 RESID 44 (I): CA 64.302 64.302 62.177 2.125 RESID 44 (I): CB 38.436 38.436 37.002 1.434 RESID 44 (I): H 7.423 7.423 7.306 0.117 RESID 45 (H): N 119.300 119.300 120.817 -1.517 RESID 45 (H): HA 4.197 4.197 4.327 -0.130 RESID 45 (H): C 178.567 178.567 177.600 0.967 RESID 45 (H): CA 60.199 60.199 58.729 1.470 RESID 45 (H): CB 28.189 28.189 29.796 -1.607 RESID 45 (H): H 8.239 8.239 8.147 0.092 RESID 46 (V): N 116.775 116.775 119.164 -2.389 RESID 46 (V): HA 3.715 3.715 3.511 0.204 RESID 46 (V): C 177.814 177.814 177.255 0.559 RESID 46 (V): CA 66.524 66.524 65.545 0.979 RESID 46 (V): CB 32.167 32.167 31.697 0.470 RESID 46 (V): H 9.050 9.050 8.648 0.402 RESID 47 (M): N 117.452 117.452 116.385 1.067 RESID 47 (M): HA 4.173 4.173 4.256 -0.083 RESID 47 (M): C 176.758 176.758 177.020 -0.262 RESID 47 (M): CA 58.225 58.225 57.409 0.816 RESID 47 (M): CB 32.404 32.404 32.223 0.181 RESID 47 (M): H 7.371 7.371 7.495 -0.124 RESID 48 (D): N 115.879 115.879 117.909 -2.030 RESID 48 (D): HA 4.813 4.813 4.739 0.074 RESID 48 (D): C 174.927 174.927 176.344 -1.417 RESID 48 (D): CA 54.080 54.080 55.045 -0.965 RESID 48 (D): CB 42.564 42.564 42.011 0.553 RESID 48 (D): H 6.887 6.887 7.769 -0.882 RESID 49 (C): N 124.146 124.146 117.431 6.715 RESID 49 (C): C 175.518 175.518 174.136 1.382 RESID 49 (C): CA 61.381 61.381 59.004 2.377 RESID 49 (C): CB 29.062 29.062 29.841 -0.779 RESID 49 (C): H 7.381 7.381 7.994 -0.613 RESID 50 (I): N 124.784 124.784 121.991 2.793 RESID 50 (I): HA 4.306 4.306 4.322 -0.016 RESID 50 (I): C 175.110 175.110 175.671 -0.561 RESID 50 (I): CA 61.307 61.307 59.273 2.034 RESID 50 (I): CB 39.015 39.015 36.437 2.578 RESID 50 (I): H 8.102 8.102 8.453 -0.351 N HA C CA CB H RESID 26 (I): 2.657 -0.534 1.284 -0.083 -0.093 -0.330 RESID 27 (H): 0.553 ----- -0.380 -0.645 -4.257 -0.135 RESID 28 (S): -0.787 ----- -0.353 -1.307 0.512 -0.439 RESID 29 (C): 5.044 ----- ----- 0.193 3.841 -0.082 RESID 30 (P): ----- 0.154 -0.696 -0.424 0.076 ----- RESID 31 (K): 4.044 0.221 -0.493 0.328 0.990 1.278 RESID 32 (C): 5.041 ----- 1.692 0.945 3.181 0.687 RESID 33 (G): 3.558 ----- 0.765 1.340 ----- -0.177 RESID 34 (E): 5.608 -0.464 -1.398 0.805 -1.735 -0.060 RESID 35 (V): 10.010 -0.055 ----- -0.531 -0.204 0.072 RESID 36 (L): -13.894 ----- ----- -1.724 -0.158 1.015 RESID 37 (P): ----- -0.650 0.017 2.162 0.085 ----- RESID 38 (D): -12.846 -0.522 -2.871 -0.964 1.341 -1.451 RESID 39 (I): -4.635 -0.019 0.333 -1.433 0.044 -0.470 RESID 40 (D): 5.603 ----- 0.758 0.177 0.219 -0.559 RESID 41 (T): -0.923 -0.300 1.637 0.868 -0.733 0.413 RESID 42 (L): 1.514 -0.195 0.110 0.033 -0.573 -0.772 RESID 43 (Q): -1.482 -0.051 0.093 0.854 0.241 0.298 RESID 44 (I): -1.228 -0.127 0.513 2.125 1.434 0.117 RESID 45 (H): -1.517 -0.130 0.967 1.470 -1.607 0.092 RESID 46 (V): -2.389 0.204 0.559 0.979 0.470 0.402 RESID 47 (M): 1.067 -0.083 -0.262 0.816 0.181 -0.124 RESID 48 (D): -2.030 0.074 -1.417 -0.965 0.553 -0.882 RESID 49 (C): 6.715 ----- 1.382 2.377 -0.779 -0.613 RESID 50 (I): 2.793 -0.016 -0.561 2.034 2.578 -0.351 DATA CS_STAT_INFO N RMS: 5.530 ppm Count: 23 Average Difference: -0.542 +/- 5.627 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 20 Average Difference: 0.178 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 23 Average Difference: -0.085 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 26 Average Difference: -0.367 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 25 Average Difference: -0.193 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 23 Average Difference: 0.090 +/- 0.614 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.541 -0.250 RESID 25 (P): C 175.811 175.811 175.707 0.104 RESID 25 (P): CA 63.078 63.078 63.670 -0.592 RESID 25 (P): CB 32.104 32.104 31.844 0.260 RESID 26 (I): N 120.375 120.375 116.486 3.889 RESID 26 (I): HA 3.964 3.964 4.559 -0.595 RESID 26 (I): C 175.801 175.801 174.051 1.750 RESID 26 (I): CA 60.521 60.521 58.965 1.556 RESID 26 (I): CB 39.333 39.333 41.720 -2.387 RESID 26 (I): H 7.899 7.899 7.888 0.011 RESID 27 (H): N 125.882 125.882 121.087 4.795 RESID 27 (H): C 173.582 173.582 173.295 0.287 RESID 27 (H): CA 55.003 55.003 54.783 0.220 RESID 27 (H): CB 29.507 29.507 33.180 -3.673 RESID 27 (H): H 8.457 8.457 8.594 -0.137 RESID 28 (S): N 116.161 116.161 118.984 -2.823 RESID 28 (S): C 173.532 173.532 173.613 -0.081 RESID 28 (S): CA 55.642 55.642 56.599 -0.957 RESID 28 (S): CB 65.533 65.533 66.106 -0.573 RESID 28 (S): H 8.027 8.027 7.862 0.165 RESID 29 (C): N 127.479 127.479 119.933 7.546 RESID 29 (C): CA 56.687 56.687 55.189 1.498 RESID 29 (C): CB 31.385 31.385 26.463 4.922 RESID 29 (C): H 8.947 8.947 8.657 0.290 RESID 30 (P): HA 4.449 4.449 4.034 0.415 RESID 30 (P): C 176.651 176.651 177.860 -1.209 RESID 30 (P): CA 64.335 64.335 65.595 -1.260 RESID 30 (P): CB 32.424 32.424 31.847 0.577 RESID 31 (K): N 121.996 121.996 116.749 5.247 RESID 31 (K): HA 4.352 4.352 4.151 0.201 RESID 31 (K): C 177.321 177.321 177.278 0.043 RESID 31 (K): CA 58.621 58.621 58.154 0.467 RESID 31 (K): CB 33.662 33.662 32.593 1.069 RESID 31 (K): H 9.303 9.303 8.189 1.114 RESID 32 (C): N 117.337 117.337 113.685 3.652 RESID 32 (C): C 177.051 177.051 174.394 2.657 RESID 32 (C): CA 58.642 58.642 56.568 2.074 RESID 32 (C): CB 32.802 32.802 28.297 4.505 RESID 32 (C): H 8.556 8.556 8.084 0.472 RESID 33 (G): N 113.158 113.158 110.813 2.345 RESID 33 (G): C 173.711 173.711 173.746 -0.035 RESID 33 (G): CA 46.179 46.179 46.483 -0.305 RESID 33 (G): H 7.967 7.967 8.625 -0.658 RESID 34 (E): N 125.156 125.156 124.361 0.795 RESID 34 (E): HA 3.943 3.943 4.416 -0.473 RESID 34 (E): C 175.334 175.334 176.449 -1.115 RESID 34 (E): CA 58.048 58.048 57.072 0.976 RESID 34 (E): CB 30.292 30.292 31.640 -1.348 RESID 34 (E): H 8.654 8.654 8.309 0.345 RESID 35 (V): N 124.618 124.618 115.821 8.797 RESID 35 (V): HA 4.166 4.166 4.388 -0.222 RESID 35 (V): CA 62.733 62.733 61.708 1.025 RESID 35 (V): CB 32.315 32.315 32.585 -0.270 RESID 35 (V): H 8.332 8.332 8.179 0.153 RESID 36 (L): N 108.308 108.308 119.593 -11.285 RESID 36 (L): CA 50.484 50.484 52.712 -2.228 RESID 36 (L): CB 41.192 41.192 39.960 1.232 RESID 36 (L): H 8.688 8.688 7.737 0.951 RESID 37 (P): HA 4.390 4.390 4.200 0.190 RESID 37 (P): C 176.240 176.240 176.372 -0.132 RESID 37 (P): CA 64.718 64.718 64.259 0.459 RESID 37 (P): CB 32.603 32.603 32.075 0.527 RESID 38 (D): N 111.540 111.540 115.475 -3.935 RESID 38 (D): HA 4.272 4.272 4.787 -0.514 RESID 38 (D): C 174.566 174.566 176.750 -2.184 RESID 38 (D): CA 52.589 52.589 55.964 -3.375 RESID 38 (D): CB 42.381 42.381 42.353 0.028 RESID 38 (D): H 7.107 7.107 8.517 -1.410 RESID 39 (I): N 118.049 118.049 116.820 1.229 RESID 39 (I): HA 3.563 3.563 4.285 -0.722 RESID 39 (I): C 176.609 176.609 176.040 0.569 RESID 39 (I): CA 63.151 63.151 62.680 0.471 RESID 39 (I): CB 38.401 38.401 39.539 -1.138 RESID 39 (I): H 8.096 8.096 7.838 0.258 RESID 40 (D): N 123.096 123.096 122.592 0.504 RESID 40 (D): C 179.109 179.109 178.090 1.019 RESID 40 (D): CA 57.718 57.718 57.296 0.422 RESID 40 (D): CB 40.549 40.549 39.872 0.677 RESID 40 (D): H 7.919 7.919 8.455 -0.536 RESID 41 (T): N 115.411 115.411 115.116 0.295 RESID 41 (T): HA 3.933 3.933 4.229 -0.296 RESID 41 (T): C 177.991 177.991 176.169 1.822 RESID 41 (T): CA 66.222 66.222 64.658 1.564 RESID 41 (T): CB 68.200 68.200 68.803 -0.604 RESID 41 (T): H 8.747 8.747 8.097 0.650 RESID 42 (L): N 124.027 124.027 123.043 0.984 RESID 42 (L): HA 4.097 4.097 4.345 -0.248 RESID 42 (L): C 177.171 177.171 178.254 -1.083 RESID 42 (L): CA 59.055 59.055 58.547 0.508 RESID 42 (L): CB 41.352 41.352 41.255 0.097 RESID 42 (L): H 7.957 7.957 8.358 -0.401 RESID 43 (Q): N 117.352 117.352 117.925 -0.573 RESID 43 (Q): HA 4.027 4.027 4.047 -0.020 RESID 43 (Q): C 178.656 178.656 178.976 -0.320 RESID 43 (Q): CA 59.289 59.289 59.091 0.198 RESID 43 (Q): CB 28.094 28.094 28.639 -0.545 RESID 43 (Q): H 8.148 8.148 7.832 0.316 RESID 44 (I): N 118.482 118.482 118.189 0.293 RESID 44 (I): HA 3.787 3.787 3.790 -0.003 RESID 44 (I): C 178.168 178.168 177.399 0.769 RESID 44 (I): CA 64.302 64.302 64.010 0.292 RESID 44 (I): CB 38.436 38.436 37.959 0.478 RESID 44 (I): H 7.423 7.423 7.302 0.121 RESID 45 (H): N 119.300 119.300 120.776 -1.476 RESID 45 (H): HA 4.197 4.197 4.204 -0.007 RESID 45 (H): C 178.567 178.567 177.522 1.045 RESID 45 (H): CA 60.199 60.199 59.104 1.095 RESID 45 (H): CB 28.189 28.189 30.567 -2.378 RESID 45 (H): H 8.239 8.239 7.867 0.372 RESID 46 (V): N 116.775 116.775 119.902 -3.127 RESID 46 (V): HA 3.715 3.715 3.580 0.135 RESID 46 (V): C 177.814 177.814 177.449 0.365 RESID 46 (V): CA 66.524 66.524 65.687 0.837 RESID 46 (V): CB 32.167 32.167 31.522 0.645 RESID 46 (V): H 9.050 9.050 8.659 0.391 RESID 47 (M): N 117.452 117.452 115.418 2.034 RESID 47 (M): HA 4.173 4.173 4.275 -0.102 RESID 47 (M): C 176.758 176.758 177.376 -0.618 RESID 47 (M): CA 58.225 58.225 57.373 0.852 RESID 47 (M): CB 32.404 32.404 32.185 0.219 RESID 47 (M): H 7.371 7.371 7.526 -0.155 RESID 48 (D): N 115.879 115.879 118.156 -2.277 RESID 48 (D): HA 4.813 4.813 4.714 0.099 RESID 48 (D): C 174.927 174.927 176.356 -1.429 RESID 48 (D): CA 54.080 54.080 54.968 -0.888 RESID 48 (D): CB 42.564 42.564 41.953 0.611 RESID 48 (D): H 6.887 6.887 7.896 -1.009 RESID 49 (C): N 124.146 124.146 117.641 6.505 RESID 49 (C): C 175.518 175.518 173.945 1.573 RESID 49 (C): CA 61.381 61.381 57.993 3.388 RESID 49 (C): CB 29.062 29.062 29.327 -0.265 RESID 49 (C): H 7.381 7.381 7.994 -0.613 RESID 50 (I): N 124.784 124.784 122.608 2.176 RESID 50 (I): HA 4.306 4.306 4.346 -0.040 RESID 50 (I): C 175.110 175.110 175.156 -0.046 RESID 50 (I): CA 61.307 61.307 59.397 1.910 RESID 50 (I): CB 39.015 39.015 36.343 2.672 RESID 50 (I): H 8.102 8.102 8.341 -0.239 N HA C CA CB H RESID 26 (I): 3.889 -0.595 1.750 1.556 -2.387 0.011 RESID 27 (H): 4.795 ----- 0.287 0.220 -3.673 -0.137 RESID 28 (S): -2.823 ----- -0.081 -0.957 -0.573 0.165 RESID 29 (C): 7.546 ----- ----- 1.498 4.922 0.290 RESID 30 (P): ----- 0.415 -1.209 -1.260 0.577 ----- RESID 31 (K): 5.247 0.201 0.043 0.467 1.069 1.114 RESID 32 (C): 3.652 ----- 2.657 2.074 4.505 0.472 RESID 33 (G): 2.345 ----- -0.035 -0.305 ----- -0.658 RESID 34 (E): 0.795 -0.473 -1.115 0.976 -1.348 0.345 RESID 35 (V): 8.797 -0.222 ----- 1.025 -0.270 0.153 RESID 36 (L): -11.285 ----- ----- -2.228 1.232 0.951 RESID 37 (P): ----- 0.190 -0.132 0.459 0.527 ----- RESID 38 (D): -3.935 -0.514 -2.184 -3.375 0.028 -1.410 RESID 39 (I): 1.229 -0.722 0.569 0.471 -1.138 0.258 RESID 40 (D): 0.504 ----- 1.019 0.422 0.677 -0.536 RESID 41 (T): 0.295 -0.296 1.822 1.564 -0.604 0.650 RESID 42 (L): 0.984 -0.248 -1.083 0.508 0.097 -0.401 RESID 43 (Q): -0.573 -0.020 -0.320 0.198 -0.545 0.316 RESID 44 (I): 0.293 -0.003 0.769 0.292 0.478 0.121 RESID 45 (H): -1.476 -0.007 1.045 1.095 -2.378 0.372 RESID 46 (V): -3.127 0.135 0.365 0.837 0.645 0.391 RESID 47 (M): 2.034 -0.102 -0.618 0.852 0.219 -0.155 RESID 48 (D): -2.277 0.099 -1.429 -0.888 0.611 -1.009 RESID 49 (C): 6.505 ----- 1.573 3.388 -0.265 -0.613 RESID 50 (I): 2.176 -0.040 -0.046 1.910 2.672 -0.239 DATA CS_STAT_INFO N RMS: 4.383 ppm Count: 23 Average Difference: -1.113 +/- 4.335 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 20 Average Difference: 0.100 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 23 Average Difference: -0.163 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 26 Average Difference: -0.393 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.851 ppm Count: 25 Average Difference: -0.214 +/- 1.876 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 23 Average Difference: -0.020 +/- 0.598 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.563 -0.272 RESID 25 (P): C 175.811 175.811 176.289 -0.478 RESID 25 (P): CA 63.078 63.078 62.295 0.782 RESID 25 (P): CB 32.104 32.104 32.436 -0.332 RESID 26 (I): N 120.375 120.375 119.054 1.321 RESID 26 (I): HA 3.964 3.964 4.106 -0.142 RESID 26 (I): C 175.801 175.801 176.137 -0.336 RESID 26 (I): CA 60.521 60.521 61.239 -0.717 RESID 26 (I): CB 39.333 39.333 39.311 0.022 RESID 26 (I): H 7.899 7.899 8.100 -0.201 RESID 27 (H): N 125.882 125.882 123.148 2.734 RESID 27 (H): C 173.582 173.582 173.751 -0.169 RESID 27 (H): CA 55.003 55.003 54.933 0.070 RESID 27 (H): CB 29.507 29.507 27.241 2.267 RESID 27 (H): H 8.457 8.457 7.884 0.573 RESID 28 (S): N 116.161 116.161 116.618 -0.457 RESID 28 (S): C 173.532 173.532 171.806 1.726 RESID 28 (S): CA 55.642 55.642 57.334 -1.692 RESID 28 (S): CB 65.533 65.533 65.334 0.199 RESID 28 (S): H 8.027 8.027 7.969 0.058 RESID 29 (C): N 127.479 127.479 121.039 6.440 RESID 29 (C): CA 56.687 56.687 56.736 -0.049 RESID 29 (C): CB 31.385 31.385 29.824 1.561 RESID 29 (C): H 8.947 8.947 8.629 0.318 RESID 30 (P): HA 4.449 4.449 4.139 0.310 RESID 30 (P): C 176.651 176.651 177.370 -0.719 RESID 30 (P): CA 64.335 64.335 64.856 -0.521 RESID 30 (P): CB 32.424 32.424 32.091 0.333 RESID 31 (K): N 121.996 121.996 116.610 5.386 RESID 31 (K): HA 4.352 4.352 4.194 0.158 RESID 31 (K): C 177.321 177.321 177.114 0.207 RESID 31 (K): CA 58.621 58.621 57.781 0.840 RESID 31 (K): CB 33.662 33.662 32.623 1.039 RESID 31 (K): H 9.303 9.303 8.125 1.178 RESID 32 (C): N 117.337 117.337 115.738 1.599 RESID 32 (C): C 177.051 177.051 174.596 2.455 RESID 32 (C): CA 58.642 58.642 57.335 1.307 RESID 32 (C): CB 32.802 32.802 28.672 4.130 RESID 32 (C): H 8.556 8.556 7.890 0.666 RESID 33 (G): N 113.158 113.158 110.042 3.116 RESID 33 (G): C 173.711 173.711 173.705 0.006 RESID 33 (G): CA 46.179 46.179 45.894 0.285 RESID 33 (G): H 7.967 7.967 8.701 -0.734 RESID 34 (E): N 125.156 125.156 124.304 0.852 RESID 34 (E): HA 3.943 3.943 4.512 -0.569 RESID 34 (E): C 175.334 175.334 176.468 -1.134 RESID 34 (E): CA 58.048 58.048 56.986 1.062 RESID 34 (E): CB 30.292 30.292 32.289 -1.997 RESID 34 (E): H 8.654 8.654 8.083 0.571 RESID 35 (V): N 124.618 124.618 115.190 9.428 RESID 35 (V): HA 4.166 4.166 4.464 -0.298 RESID 35 (V): CA 62.733 62.733 61.288 1.444 RESID 35 (V): CB 32.315 32.315 33.058 -0.743 RESID 35 (V): H 8.332 8.332 7.888 0.444 RESID 36 (L): N 108.308 108.308 124.720 -16.412 RESID 36 (L): CA 50.484 50.484 53.256 -2.772 RESID 36 (L): CB 41.192 41.192 40.309 0.883 RESID 36 (L): H 8.688 8.688 8.169 0.519 RESID 37 (P): HA 4.390 4.390 4.344 0.046 RESID 37 (P): C 176.240 176.240 176.922 -0.682 RESID 37 (P): CA 64.718 64.718 63.513 1.205 RESID 37 (P): CB 32.603 32.603 32.477 0.126 RESID 38 (D): N 111.540 111.540 116.689 -5.149 RESID 38 (D): HA 4.272 4.272 4.765 -0.493 RESID 38 (D): C 174.566 174.566 178.177 -3.611 RESID 38 (D): CA 52.589 52.589 55.399 -2.810 RESID 38 (D): CB 42.381 42.381 40.332 2.049 RESID 38 (D): H 7.107 7.107 8.386 -1.279 RESID 39 (I): N 118.049 118.049 121.920 -3.871 RESID 39 (I): HA 3.563 3.563 3.597 -0.034 RESID 39 (I): C 176.609 176.609 177.394 -0.785 RESID 39 (I): CA 63.151 63.151 66.152 -3.001 RESID 39 (I): CB 38.401 38.401 38.030 0.371 RESID 39 (I): H 8.096 8.096 8.524 -0.428 RESID 40 (D): N 123.096 123.096 116.146 6.950 RESID 40 (D): C 179.109 179.109 177.928 1.181 RESID 40 (D): CA 57.718 57.718 56.903 0.815 RESID 40 (D): CB 40.549 40.549 40.586 -0.037 RESID 40 (D): H 7.919 7.919 8.794 -0.875 RESID 41 (T): N 115.411 115.411 116.301 -0.890 RESID 41 (T): HA 3.933 3.933 4.219 -0.286 RESID 41 (T): C 177.991 177.991 176.189 1.802 RESID 41 (T): CA 66.222 66.222 66.833 -0.611 RESID 41 (T): CB 68.200 68.200 69.150 -0.950 RESID 41 (T): H 8.747 8.747 7.940 0.807 RESID 42 (L): N 124.027 124.027 121.774 2.253 RESID 42 (L): HA 4.097 4.097 4.085 0.012 RESID 42 (L): C 177.171 177.171 179.357 -2.186 RESID 42 (L): CA 59.055 59.055 58.404 0.651 RESID 42 (L): CB 41.352 41.352 41.007 0.345 RESID 42 (L): H 7.957 7.957 7.730 0.227 RESID 43 (Q): N 117.352 117.352 119.399 -2.047 RESID 43 (Q): HA 4.027 4.027 4.113 -0.086 RESID 43 (Q): C 178.656 178.656 178.498 0.158 RESID 43 (Q): CA 59.289 59.289 58.600 0.689 RESID 43 (Q): CB 28.094 28.094 28.667 -0.573 RESID 43 (Q): H 8.148 8.148 8.018 0.130 RESID 44 (I): N 118.482 118.482 118.933 -0.451 RESID 44 (I): HA 3.787 3.787 3.878 -0.091 RESID 44 (I): C 178.168 178.168 178.151 0.017 RESID 44 (I): CA 64.302 64.302 63.795 0.507 RESID 44 (I): CB 38.436 38.436 38.194 0.242 RESID 44 (I): H 7.423 7.423 7.535 -0.112 RESID 45 (H): N 119.300 119.300 120.150 -0.850 RESID 45 (H): HA 4.197 4.197 4.583 -0.386 RESID 45 (H): C 178.567 178.567 177.379 1.188 RESID 45 (H): CA 60.199 60.199 59.012 1.187 RESID 45 (H): CB 28.189 28.189 29.770 -1.581 RESID 45 (H): H 8.239 8.239 8.789 -0.550 RESID 46 (V): N 116.775 116.775 116.670 0.105 RESID 46 (V): HA 3.715 3.715 3.709 0.006 RESID 46 (V): C 177.814 177.814 177.736 0.078 RESID 46 (V): CA 66.524 66.524 65.582 0.943 RESID 46 (V): CB 32.167 32.167 30.758 1.409 RESID 46 (V): H 9.050 9.050 7.361 1.689 RESID 47 (M): N 117.452 117.452 118.802 -1.350 RESID 47 (M): HA 4.173 4.173 4.216 -0.043 RESID 47 (M): C 176.758 176.758 177.166 -0.408 RESID 47 (M): CA 58.225 58.225 58.032 0.193 RESID 47 (M): CB 32.404 32.404 32.352 0.051 RESID 47 (M): H 7.371 7.371 7.730 -0.359 RESID 48 (D): N 115.879 115.879 116.391 -0.512 RESID 48 (D): HA 4.813 4.813 4.606 0.207 RESID 48 (D): C 174.927 174.927 176.589 -1.662 RESID 48 (D): CA 54.080 54.080 54.828 -0.748 RESID 48 (D): CB 42.564 42.564 42.193 0.371 RESID 48 (D): H 6.887 6.887 7.853 -0.966 RESID 49 (C): N 124.146 124.146 119.482 4.664 RESID 49 (C): C 175.518 175.518 173.705 1.813 RESID 49 (C): CA 61.381 61.381 59.651 1.730 RESID 49 (C): CB 29.062 29.062 29.587 -0.525 RESID 49 (C): H 7.381 7.381 8.236 -0.855 RESID 50 (I): N 124.784 124.784 123.593 1.191 RESID 50 (I): HA 4.306 4.306 4.201 0.105 RESID 50 (I): C 175.110 175.110 175.040 0.070 RESID 50 (I): CA 61.307 61.307 60.175 1.132 RESID 50 (I): CB 39.015 39.015 37.070 1.945 RESID 50 (I): H 8.102 8.102 8.387 -0.285 N HA C CA CB H RESID 26 (I): 1.321 -0.142 -0.336 -0.717 0.022 -0.201 RESID 27 (H): 2.734 ----- -0.169 0.070 2.267 0.573 RESID 28 (S): -0.457 ----- 1.726 -1.692 0.199 0.058 RESID 29 (C): 6.440 ----- ----- -0.049 1.561 0.318 RESID 30 (P): ----- 0.310 -0.719 -0.521 0.333 ----- RESID 31 (K): 5.386 0.158 0.207 0.840 1.039 1.178 RESID 32 (C): 1.599 ----- 2.455 1.307 4.130 0.666 RESID 33 (G): 3.116 ----- 0.006 0.285 ----- -0.734 RESID 34 (E): 0.852 -0.569 -1.134 1.062 -1.997 0.571 RESID 35 (V): 9.428 -0.298 ----- 1.444 -0.743 0.444 RESID 36 (L): -16.412 ----- ----- -2.772 0.883 0.519 RESID 37 (P): ----- 0.046 -0.682 1.205 0.126 ----- RESID 38 (D): -5.149 -0.493 -3.611 -2.810 2.049 -1.279 RESID 39 (I): -3.871 -0.034 -0.785 -3.001 0.371 -0.428 RESID 40 (D): 6.950 ----- 1.181 0.815 -0.037 -0.875 RESID 41 (T): -0.890 -0.286 1.802 -0.611 -0.950 0.807 RESID 42 (L): 2.253 0.012 -2.186 0.651 0.345 0.227 RESID 43 (Q): -2.047 -0.086 0.158 0.689 -0.573 0.130 RESID 44 (I): -0.451 -0.091 0.017 0.507 0.242 -0.112 RESID 45 (H): -0.850 -0.386 1.188 1.187 -1.581 -0.550 RESID 46 (V): 0.105 0.006 0.078 0.943 1.409 1.689 RESID 47 (M): -1.350 -0.043 -0.408 0.193 0.051 -0.359 RESID 48 (D): -0.512 0.207 -1.662 -0.748 0.371 -0.966 RESID 49 (C): 4.664 ----- 1.813 1.730 -0.525 -0.855 RESID 50 (I): 1.191 0.105 0.070 1.132 1.945 -0.285 DATA CS_STAT_INFO N RMS: 5.010 ppm Count: 23 Average Difference: -0.611 +/- 5.084 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 20 Average Difference: 0.096 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.358 ppm Count: 23 Average Difference: 0.064 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 26 Average Difference: -0.074 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 25 Average Difference: -0.424 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 23 Average Difference: -0.023 +/- 0.738 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 25 (P): HA 4.291 4.291 4.383 -0.092 RESID 25 (P): C 175.811 175.811 175.567 0.244 RESID 25 (P): CA 63.078 63.078 63.186 -0.108 RESID 25 (P): CB 32.104 32.104 32.236 -0.132 RESID 26 (I): N 120.375 120.375 116.859 3.516 RESID 26 (I): HA 3.964 3.964 4.378 -0.414 RESID 26 (I): C 175.801 175.801 174.054 1.747 RESID 26 (I): CA 60.521 60.521 60.441 0.079 RESID 26 (I): CB 39.333 39.333 39.814 -0.481 RESID 26 (I): H 7.899 7.899 7.851 0.048 RESID 27 (H): N 125.882 125.882 124.570 1.312 RESID 27 (H): C 173.582 173.582 174.137 -0.555 RESID 27 (H): CA 55.003 55.003 55.278 -0.275 RESID 27 (H): CB 29.507 29.507 33.705 -4.198 RESID 27 (H): H 8.457 8.457 8.062 0.395 RESID 28 (S): N 116.161 116.161 118.920 -2.759 RESID 28 (S): C 173.532 173.532 174.115 -0.583 RESID 28 (S): CA 55.642 55.642 57.938 -2.296 RESID 28 (S): CB 65.533 65.533 64.572 0.961 RESID 28 (S): H 8.027 8.027 8.539 -0.512 RESID 29 (C): N 127.479 127.479 121.292 6.187 RESID 29 (C): CA 56.687 56.687 59.403 -2.716 RESID 29 (C): CB 31.385 31.385 27.093 4.292 RESID 29 (C): H 8.947 8.947 8.767 0.180 RESID 30 (P): HA 4.449 4.449 4.372 0.077 RESID 30 (P): C 176.651 176.651 177.861 -1.210 RESID 30 (P): CA 64.335 64.335 64.711 -0.376 RESID 30 (P): CB 32.424 32.424 32.175 0.249 RESID 31 (K): N 121.996 121.996 119.009 2.987 RESID 31 (K): HA 4.352 4.352 4.133 0.219 RESID 31 (K): C 177.321 177.321 178.298 -0.977 RESID 31 (K): CA 58.621 58.621 58.843 -0.222 RESID 31 (K): CB 33.662 33.662 32.259 1.403 RESID 31 (K): H 9.303 9.303 8.591 0.712 RESID 32 (C): N 117.337 117.337 115.994 1.343 RESID 32 (C): C 177.051 177.051 175.985 1.066 RESID 32 (C): CA 58.642 58.642 58.505 0.137 RESID 32 (C): CB 32.802 32.802 27.249 5.553 RESID 32 (C): H 8.556 8.556 8.610 -0.054 RESID 33 (G): N 113.158 113.158 107.898 5.260 RESID 33 (G): C 173.711 173.711 172.710 1.001 RESID 33 (G): CA 46.179 46.179 44.698 1.481 RESID 33 (G): H 7.967 7.967 7.458 0.509 RESID 34 (E): N 125.156 125.156 116.389 8.767 RESID 34 (E): HA 3.943 3.943 4.452 -0.509 RESID 34 (E): C 175.334 175.334 176.047 -0.713 RESID 34 (E): CA 58.048 58.048 57.482 0.566 RESID 34 (E): CB 30.292 30.292 30.795 -0.503 RESID 34 (E): H 8.654 8.654 8.505 0.149 RESID 35 (V): N 124.618 124.618 115.012 9.606 RESID 35 (V): HA 4.166 4.166 4.305 -0.139 RESID 35 (V): CA 62.733 62.733 62.484 0.249 RESID 35 (V): CB 32.315 32.315 32.212 0.103 RESID 35 (V): H 8.332 8.332 8.012 0.320 RESID 36 (L): N 108.308 108.308 122.308 -14.000 RESID 36 (L): CA 50.484 50.484 52.008 -1.524 RESID 36 (L): CB 41.192 41.192 42.040 -0.848 RESID 36 (L): H 8.688 8.688 7.629 1.059 RESID 37 (P): HA 4.390 4.390 4.600 -0.210 RESID 37 (P): C 176.240 176.240 175.835 0.405 RESID 37 (P): CA 64.718 64.718 62.175 2.543 RESID 37 (P): CB 32.603 32.603 31.957 0.646 RESID 38 (D): N 111.540 111.540 124.543 -13.003 RESID 38 (D): HA 4.272 4.272 4.639 -0.367 RESID 38 (D): C 174.566 174.566 175.665 -1.099 RESID 38 (D): CA 52.589 52.589 55.935 -3.346 RESID 38 (D): CB 42.381 42.381 41.659 0.722 RESID 38 (D): H 7.107 7.107 8.704 -1.597 RESID 39 (I): N 118.049 118.049 117.193 0.856 RESID 39 (I): HA 3.563 3.563 4.241 -0.678 RESID 39 (I): C 176.609 176.609 175.872 0.737 RESID 39 (I): CA 63.151 63.151 61.999 1.152 RESID 39 (I): CB 38.401 38.401 39.106 -0.705 RESID 39 (I): H 8.096 8.096 7.720 0.376 RESID 40 (D): N 123.096 123.096 118.875 4.221 RESID 40 (D): C 179.109 179.109 177.849 1.260 RESID 40 (D): CA 57.718 57.718 56.653 1.065 RESID 40 (D): CB 40.549 40.549 40.570 -0.021 RESID 40 (D): H 7.919 7.919 8.556 -0.637 RESID 41 (T): N 115.411 115.411 115.667 -0.256 RESID 41 (T): HA 3.933 3.933 4.176 -0.243 RESID 41 (T): C 177.991 177.991 176.735 1.256 RESID 41 (T): CA 66.222 66.222 65.468 0.754 RESID 41 (T): CB 68.200 68.200 68.651 -0.451 RESID 41 (T): H 8.747 8.747 8.161 0.586 RESID 42 (L): N 124.027 124.027 121.285 2.742 RESID 42 (L): HA 4.097 4.097 4.337 -0.240 RESID 42 (L): C 177.171 177.171 178.951 -1.780 RESID 42 (L): CA 59.055 59.055 58.221 0.834 RESID 42 (L): CB 41.352 41.352 40.930 0.422 RESID 42 (L): H 7.957 7.957 8.232 -0.275 RESID 43 (Q): N 117.352 117.352 118.526 -1.174 RESID 43 (Q): HA 4.027 4.027 4.120 -0.093 RESID 43 (Q): C 178.656 178.656 179.114 -0.458 RESID 43 (Q): CA 59.289 59.289 58.730 0.559 RESID 43 (Q): CB 28.094 28.094 28.687 -0.593 RESID 43 (Q): H 8.148 8.148 7.762 0.386 RESID 44 (I): N 118.482 118.482 119.762 -1.280 RESID 44 (I): HA 3.787 3.787 3.768 0.019 RESID 44 (I): C 178.168 178.168 177.805 0.363 RESID 44 (I): CA 64.302 64.302 64.880 -0.578 RESID 44 (I): CB 38.436 38.436 38.009 0.427 RESID 44 (I): H 7.423 7.423 8.550 -1.127 RESID 45 (H): N 119.300 119.300 119.736 -0.436 RESID 45 (H): HA 4.197 4.197 4.258 -0.061 RESID 45 (H): C 178.567 178.567 177.529 1.038 RESID 45 (H): CA 60.199 60.199 58.430 1.769 RESID 45 (H): CB 28.189 28.189 29.622 -1.433 RESID 45 (H): H 8.239 8.239 8.123 0.116 RESID 46 (V): N 116.775 116.775 120.033 -3.258 RESID 46 (V): HA 3.715 3.715 3.523 0.192 RESID 46 (V): C 177.814 177.814 177.433 0.381 RESID 46 (V): CA 66.524 66.524 65.518 1.006 RESID 46 (V): CB 32.167 32.167 31.054 1.113 RESID 46 (V): H 9.050 9.050 8.095 0.955 RESID 47 (M): N 117.452 117.452 115.677 1.775 RESID 47 (M): HA 4.173 4.173 4.213 -0.040 RESID 47 (M): C 176.758 176.758 176.915 -0.157 RESID 47 (M): CA 58.225 58.225 58.134 0.091 RESID 47 (M): CB 32.404 32.404 32.518 -0.114 RESID 47 (M): H 7.371 7.371 7.364 0.007 RESID 48 (D): N 115.879 115.879 117.993 -2.114 RESID 48 (D): HA 4.813 4.813 4.744 0.069 RESID 48 (D): C 174.927 174.927 176.101 -1.174 RESID 48 (D): CA 54.080 54.080 54.739 -0.659 RESID 48 (D): CB 42.564 42.564 41.693 0.871 RESID 48 (D): H 6.887 6.887 7.806 -0.919 RESID 49 (C): N 124.146 124.146 117.735 6.411 RESID 49 (C): C 175.518 175.518 174.061 1.457 RESID 49 (C): CA 61.381 61.381 57.778 3.603 RESID 49 (C): CB 29.062 29.062 29.062 -0.000 RESID 49 (C): H 7.381 7.381 7.617 -0.236 RESID 50 (I): N 124.784 124.784 123.386 1.398 RESID 50 (I): HA 4.306 4.306 4.347 -0.041 RESID 50 (I): C 175.110 175.110 175.378 -0.268 RESID 50 (I): CA 61.307 61.307 59.824 1.483 RESID 50 (I): CB 39.015 39.015 37.372 1.643 RESID 50 (I): H 8.102 8.102 8.411 -0.309 N HA C CA CB H RESID 26 (I): 3.516 -0.414 1.747 0.079 -0.481 0.048 RESID 27 (H): 1.312 ----- -0.555 -0.275 -4.198 0.395 RESID 28 (S): -2.759 ----- -0.583 -2.296 0.961 -0.512 RESID 29 (C): 6.187 ----- ----- -2.716 4.292 0.180 RESID 30 (P): ----- 0.077 -1.210 -0.376 0.249 ----- RESID 31 (K): 2.987 0.219 -0.977 -0.222 1.403 0.712 RESID 32 (C): 1.343 ----- 1.066 0.137 5.553 -0.054 RESID 33 (G): 5.260 ----- 1.001 1.481 ----- 0.509 RESID 34 (E): 8.767 -0.509 -0.713 0.566 -0.503 0.149 RESID 35 (V): 9.606 -0.139 ----- 0.249 0.103 0.320 RESID 36 (L): -14.000 ----- ----- -1.524 -0.848 1.059 RESID 37 (P): ----- -0.210 0.405 2.543 0.646 ----- RESID 38 (D): -13.003 -0.367 -1.099 -3.346 0.722 -1.597 RESID 39 (I): 0.856 -0.678 0.737 1.152 -0.705 0.376 RESID 40 (D): 4.221 ----- 1.260 1.065 -0.021 -0.637 RESID 41 (T): -0.256 -0.243 1.256 0.754 -0.451 0.586 RESID 42 (L): 2.742 -0.240 -1.780 0.834 0.422 -0.275 RESID 43 (Q): -1.174 -0.093 -0.458 0.559 -0.593 0.386 RESID 44 (I): -1.280 0.019 0.363 -0.578 0.427 -1.127 RESID 45 (H): -0.436 -0.061 1.038 1.769 -1.433 0.116 RESID 46 (V): -3.258 0.192 0.381 1.006 1.113 0.955 RESID 47 (M): 1.775 -0.040 -0.157 0.091 -0.114 0.007 RESID 48 (D): -2.114 0.069 -1.174 -0.659 0.871 -0.919 RESID 49 (C): 6.411 ----- 1.457 3.603 -0.000 -0.236 RESID 50 (I): 1.398 -0.041 -0.268 1.483 1.643 -0.309 DATA CS_STAT_INFO N RMS: 5.607 ppm Count: 23 Average Difference: -0.787 +/- 5.677 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 20 Average Difference: 0.156 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 23 Average Difference: -0.086 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 26 Average Difference: -0.203 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 25 Average Difference: -0.357 +/- 1.791 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 23 Average Difference: -0.006 +/- 0.651 ppm