For BMRB entry 19869: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.571 -0.175 RESID 8 (P): CA 63.046 63.046 62.288 0.759 RESID 8 (P): CB 32.151 32.151 32.529 -0.378 RESID 9 (K): N 121.282 121.282 120.229 1.053 RESID 9 (K): HA 4.373 4.373 4.158 0.215 RESID 9 (K): CA 56.140 56.140 56.419 -0.279 RESID 9 (K): CB 33.680 33.680 31.680 2.000 RESID 9 (K): H 8.363 8.363 8.346 0.017 RESID 10 (T): N 117.787 117.787 117.251 0.536 RESID 10 (T): HA 4.357 4.357 4.352 0.005 RESID 10 (T): CA 61.620 61.620 61.186 0.434 RESID 10 (T): CB 70.393 70.393 70.087 0.306 RESID 10 (T): H 8.675 8.675 8.290 0.385 RESID 11 (R): N 123.980 123.980 124.206 -0.226 RESID 11 (R): HA 5.043 5.043 5.039 0.004 RESID 11 (R): CA 55.142 55.142 55.100 0.042 RESID 11 (R): CB 32.130 32.130 32.740 -0.610 RESID 11 (R): H 8.322 8.322 8.399 -0.077 RESID 12 (V): N 124.311 124.311 120.204 4.107 RESID 12 (V): HA 4.410 4.410 4.372 0.038 RESID 12 (V): CA 60.866 60.866 60.366 0.500 RESID 12 (V): CB 35.447 35.447 36.715 -1.268 RESID 12 (V): H 8.853 8.853 9.158 -0.305 RESID 13 (S): N 122.286 122.286 121.745 0.541 RESID 13 (S): HA 5.435 5.435 5.245 0.191 RESID 13 (S): CA 57.199 57.199 58.019 -0.820 RESID 13 (S): CB 63.535 63.535 63.155 0.380 RESID 13 (S): H 8.581 8.581 8.391 0.190 RESID 14 (V): N 119.340 119.340 119.959 -0.619 RESID 14 (V): HA 4.491 4.491 4.585 -0.094 RESID 14 (V): CA 56.271 56.271 59.031 -2.760 RESID 14 (V): CB 35.709 35.709 34.693 1.016 RESID 14 (V): H 9.154 9.154 9.091 0.063 RESID 15 (R): N 123.689 123.689 123.404 0.285 RESID 15 (R): HA 5.333 5.333 5.277 0.056 RESID 15 (R): CA 54.830 54.830 55.181 -0.351 RESID 15 (R): CB 31.780 31.780 31.341 0.439 RESID 15 (R): H 8.467 8.467 8.469 -0.002 RESID 16 (I): N 125.117 125.117 125.627 -0.510 RESID 16 (I): HA 4.189 4.189 4.461 -0.272 RESID 16 (I): CA 61.240 61.240 60.763 0.478 RESID 16 (I): CB 41.680 41.680 40.525 1.155 RESID 16 (I): H 9.174 9.174 9.249 -0.075 RESID 17 (Y): N 137.064 137.064 129.296 7.768 RESID 17 (Y): HA 3.836 3.836 4.161 -0.325 RESID 17 (Y): CA 59.876 59.876 59.829 0.047 RESID 17 (Y): CB 39.379 39.379 36.950 2.429 RESID 17 (Y): H 10.623 10.623 10.080 0.543 RESID 18 (G): N 102.991 102.991 104.651 -1.660 RESID 18 (G): CA 45.674 45.674 45.029 0.645 RESID 18 (G): H 8.604 8.604 8.684 -0.080 RESID 19 (Q): N 119.104 119.104 121.025 -1.921 RESID 19 (Q): HA 4.566 4.566 4.464 0.102 RESID 19 (Q): CA 53.719 53.719 54.332 -0.613 RESID 19 (Q): CB 32.230 32.230 30.367 1.863 RESID 19 (Q): H 7.724 7.724 7.805 -0.081 RESID 20 (D): N 121.913 121.913 119.959 1.954 RESID 20 (D): HA 5.340 5.340 5.293 0.047 RESID 20 (D): CA 54.370 54.370 53.039 1.331 RESID 20 (D): CB 42.600 42.600 41.994 0.606 RESID 20 (D): H 8.217 8.217 8.215 0.002 RESID 21 (Y): N 120.801 120.801 121.256 -0.455 RESID 21 (Y): HA 4.538 4.538 4.807 -0.269 RESID 21 (Y): CA 57.640 57.640 56.992 0.648 RESID 21 (Y): CB 42.201 42.201 42.798 -0.597 RESID 21 (Y): H 9.330 9.330 9.052 0.278 RESID 22 (T): N 118.813 118.813 120.962 -2.149 RESID 22 (T): HA 4.390 4.390 5.379 -0.989 RESID 22 (T): CA 63.230 63.230 61.490 1.740 RESID 22 (T): CB 69.380 69.380 69.287 0.093 RESID 22 (T): H 8.888 8.888 8.692 0.196 RESID 23 (I): N 129.291 129.291 124.155 5.136 RESID 23 (I): HA 4.268 4.268 4.842 -0.574 RESID 23 (I): CA 59.121 59.121 58.457 0.664 RESID 23 (I): CB 37.060 37.060 40.984 -3.924 RESID 23 (I): H 9.212 9.212 8.507 0.705 RESID 24 (V): N 127.112 127.112 120.813 6.299 RESID 24 (V): HA 5.073 5.073 4.228 0.845 RESID 24 (V): CA 60.246 60.246 63.490 -3.244 RESID 24 (V): CB 33.415 33.415 31.591 1.824 RESID 24 (V): H 8.345 8.345 8.313 0.032 RESID 25 (G): N 113.745 113.745 117.184 -3.439 RESID 25 (G): CA 45.920 45.920 44.817 1.103 RESID 25 (G): H 8.540 8.540 8.610 -0.070 RESID 26 (A): N 123.321 123.321 120.955 2.366 RESID 26 (A): HA 4.644 4.644 3.970 0.674 RESID 26 (A): CA 51.639 51.639 52.731 -1.092 RESID 26 (A): CB 19.725 19.725 17.714 2.011 RESID 26 (A): H 8.593 8.593 8.067 0.526 RESID 27 (E): N 118.135 118.135 116.595 1.540 RESID 27 (E): HA 4.302 4.302 4.396 -0.094 RESID 27 (E): CA 55.670 55.670 55.011 0.659 RESID 27 (E): CB 30.724 30.724 30.380 0.345 RESID 27 (E): H 8.120 8.120 7.932 0.188 RESID 28 (S): N 115.651 115.651 115.729 -0.078 RESID 28 (S): HA 4.700 4.700 4.441 0.259 RESID 28 (S): CA 56.044 56.044 56.467 -0.423 RESID 28 (S): H 8.723 8.723 8.295 0.428 RESID 29 (P): HA 4.111 4.111 4.316 -0.205 RESID 29 (P): CA 65.792 65.792 64.529 1.262 RESID 29 (P): CB 31.750 31.750 31.781 -0.031 RESID 30 (A): N 117.252 117.252 118.523 -1.271 RESID 30 (A): HA 4.028 4.028 4.293 -0.265 RESID 30 (A): CA 55.258 55.258 53.395 1.863 RESID 30 (A): CB 18.240 18.240 19.064 -0.824 RESID 30 (A): H 7.994 7.994 7.620 0.374 RESID 31 (H): N 119.161 119.161 119.874 -0.713 RESID 31 (H): HA 4.278 4.278 4.341 -0.063 RESID 31 (H): CA 59.697 59.697 60.415 -0.718 RESID 31 (H): CB 30.320 30.320 30.380 -0.060 RESID 31 (H): H 7.902 7.902 7.680 0.222 RESID 32 (I): N 118.000 118.000 116.444 1.556 RESID 32 (I): HA 3.478 3.478 3.841 -0.363 RESID 32 (I): CA 63.480 63.480 64.592 -1.112 RESID 32 (I): CB 36.290 36.290 37.501 -1.211 RESID 32 (I): H 8.092 8.092 7.793 0.299 RESID 33 (R): N 118.612 118.612 118.838 -0.226 RESID 33 (R): HA 3.911 3.911 4.184 -0.273 RESID 33 (R): CA 60.741 60.741 58.319 2.422 RESID 33 (R): CB 29.839 29.839 29.581 0.258 RESID 33 (R): H 8.436 8.436 8.190 0.246 RESID 34 (L): N 122.935 122.935 117.327 5.608 RESID 34 (L): HA 4.154 4.154 4.471 -0.317 RESID 34 (L): CA 57.400 57.400 57.278 0.122 RESID 34 (L): CB 41.998 41.998 41.294 0.704 RESID 34 (L): H 7.565 7.565 7.591 -0.026 RESID 35 (V): N 121.579 121.579 121.614 -0.035 RESID 35 (V): HA 3.333 3.333 3.560 -0.227 RESID 35 (V): CA 66.440 66.440 67.124 -0.684 RESID 35 (V): CB 31.149 31.149 31.166 -0.017 RESID 35 (V): H 8.414 8.414 7.497 0.917 RESID 36 (A): N 121.368 121.368 120.836 0.532 RESID 36 (A): HA 3.794 3.794 4.059 -0.265 RESID 36 (A): CA 55.555 55.555 55.178 0.377 RESID 36 (A): CB 18.310 18.310 18.154 0.156 RESID 36 (A): H 8.791 8.791 7.631 1.160 RESID 37 (A): N 119.373 119.373 121.820 -2.447 RESID 37 (A): HA 4.305 4.305 4.029 0.276 RESID 37 (A): CA 54.825 54.825 55.069 -0.244 RESID 37 (A): CB 18.020 18.020 18.441 -0.421 RESID 37 (A): H 7.648 7.648 7.713 -0.065 RESID 38 (F): N 120.906 120.906 119.651 1.255 RESID 38 (F): HA 4.449 4.449 4.234 0.215 RESID 38 (F): CA 61.148 61.148 60.897 0.251 RESID 38 (F): CB 39.350 39.350 39.179 0.171 RESID 38 (F): H 7.923 7.923 8.192 -0.269 RESID 39 (V): N 119.731 119.731 119.453 0.278 RESID 39 (V): HA 3.219 3.219 3.292 -0.073 RESID 39 (V): CA 67.520 67.520 66.532 0.987 RESID 39 (V): CB 32.059 32.059 31.486 0.573 RESID 39 (V): H 8.482 8.482 7.590 0.892 RESID 40 (D): N 120.200 120.200 120.428 -0.228 RESID 40 (D): HA 4.449 4.449 4.376 0.073 RESID 40 (D): CA 58.600 58.600 58.122 0.478 RESID 40 (D): CB 43.300 43.300 41.005 2.295 RESID 40 (D): H 8.851 8.851 8.552 0.299 RESID 41 (D): N 120.967 120.967 119.833 1.134 RESID 41 (D): HA 4.532 4.532 4.429 0.103 RESID 41 (D): CA 57.860 57.860 57.213 0.647 RESID 41 (D): CB 40.560 40.560 40.670 -0.110 RESID 41 (D): H 8.743 8.743 8.415 0.328 RESID 42 (K): N 120.600 120.600 120.892 -0.292 RESID 42 (K): HA 3.967 3.967 4.199 -0.232 RESID 42 (K): CA 57.880 57.880 58.931 -1.051 RESID 42 (K): CB 31.440 31.440 32.303 -0.863 RESID 42 (K): H 7.990 7.990 7.584 0.406 RESID 43 (M): N 119.600 119.600 118.167 1.433 RESID 43 (M): HA 3.957 3.957 4.221 -0.264 RESID 43 (M): CA 55.600 55.600 59.654 -4.054 RESID 43 (M): CB 33.950 33.950 32.692 1.258 RESID 43 (M): H 8.844 8.844 8.320 0.524 RESID 44 (H): N 115.981 115.981 119.994 -4.013 RESID 44 (H): HA 4.408 4.408 4.305 0.103 RESID 44 (H): CA 61.250 61.250 60.189 1.061 RESID 44 (H): CB 28.045 28.045 30.486 -2.441 RESID 44 (H): H 8.296 8.296 8.392 -0.096 RESID 45 (E): N 122.501 122.501 118.045 4.456 RESID 45 (E): HA 4.034 4.034 4.110 -0.076 RESID 45 (E): CA 59.580 59.580 58.563 1.017 RESID 45 (E): CB 29.533 29.533 29.178 0.355 RESID 45 (E): H 8.399 8.399 8.185 0.214 RESID 46 (F): N 118.451 118.451 116.724 1.727 RESID 46 (F): HA 4.183 4.183 4.608 -0.425 RESID 46 (F): CA 61.689 61.689 59.433 2.256 RESID 46 (F): CB 38.979 38.979 39.827 -0.848 RESID 46 (F): H 8.320 8.320 7.302 1.018 RESID 47 (S): N 114.878 114.878 115.716 -0.838 RESID 47 (S): HA 4.111 4.111 4.253 -0.142 RESID 47 (S): CA 60.281 60.281 61.769 -1.488 RESID 47 (S): CB 63.321 63.321 63.032 0.289 RESID 47 (S): H 8.278 8.278 8.269 0.009 RESID 48 (E): N 118.579 118.579 118.440 0.139 RESID 48 (E): HA 4.059 4.059 4.270 -0.211 RESID 48 (E): CA 58.641 58.641 58.201 0.440 RESID 48 (E): CB 29.720 29.720 29.544 0.176 RESID 48 (E): H 7.651 7.651 7.848 -0.197 RESID 49 (K): N 116.048 116.048 118.140 -2.092 RESID 49 (K): HA 4.211 4.211 4.300 -0.089 RESID 49 (K): CA 57.580 57.580 56.161 1.419 RESID 49 (K): CB 33.450 33.450 33.139 0.311 RESID 49 (K): H 7.281 7.281 7.339 -0.058 RESID 50 (Q): N 117.953 117.953 116.408 1.545 RESID 50 (Q): HA 4.249 4.249 4.112 0.137 RESID 50 (Q): CA 55.610 55.610 55.732 -0.122 RESID 50 (Q): CB 30.050 30.050 26.905 3.145 RESID 50 (Q): H 7.930 7.930 7.761 0.169 RESID 51 (P): HA 4.597 4.597 4.262 0.335 RESID 51 (P): CA 63.600 63.600 64.914 -1.314 RESID 51 (P): CB 32.522 32.522 31.974 0.548 RESID 52 (M): N 115.230 115.230 115.972 -0.742 RESID 52 (M): HA 4.513 4.513 4.679 -0.166 RESID 52 (M): CA 55.505 55.505 54.515 0.990 RESID 52 (M): CB 30.920 30.920 32.580 -1.660 RESID 52 (M): H 8.558 8.558 8.039 0.519 RESID 53 (L): N 120.540 120.540 118.727 1.813 RESID 53 (L): HA 4.252 4.252 4.084 0.168 RESID 53 (L): CA 55.690 55.690 55.326 0.364 RESID 53 (L): CB 42.728 42.728 41.314 1.414 RESID 53 (L): H 7.557 7.557 7.869 -0.312 RESID 54 (D): N 121.294 121.294 118.223 3.071 RESID 54 (D): HA 4.640 4.640 4.749 -0.109 RESID 54 (D): CA 52.280 52.280 53.080 -0.800 RESID 54 (D): CB 41.330 41.330 43.082 -1.752 RESID 54 (D): H 7.941 7.941 7.774 0.167 RESID 55 (V): N 118.701 118.701 121.952 -3.251 RESID 55 (V): HA 4.277 4.277 4.003 0.274 RESID 55 (V): CA 62.510 62.510 66.097 -3.587 RESID 55 (V): CB 29.900 29.900 29.857 0.043 RESID 55 (V): H 8.444 8.444 8.334 0.110 RESID 56 (P): HA 3.981 3.981 4.195 -0.214 RESID 56 (P): CA 66.840 66.840 65.627 1.213 RESID 56 (P): CB 30.875 30.875 31.148 -0.273 RESID 57 (K): N 114.335 114.335 116.332 -1.997 RESID 57 (K): HA 4.213 4.213 4.203 0.010 RESID 57 (K): CA 60.027 60.027 57.958 2.069 RESID 57 (K): CB 33.700 33.700 31.574 2.126 RESID 57 (K): H 7.224 7.224 8.401 -1.177 RESID 58 (L): N 119.010 119.010 119.879 -0.869 RESID 58 (L): HA 3.714 3.714 4.224 -0.510 RESID 58 (L): CA 57.900 57.900 56.630 1.270 RESID 58 (L): CB 42.966 42.966 41.819 1.147 RESID 58 (L): H 8.369 8.369 7.597 0.772 RESID 59 (A): N 122.559 122.559 122.544 0.015 RESID 59 (A): HA 3.720 3.720 4.027 -0.307 RESID 59 (A): CA 55.510 55.510 54.791 0.719 RESID 59 (A): CB 19.020 19.020 18.393 0.627 RESID 59 (A): H 8.686 8.686 7.508 1.178 RESID 60 (V): N 118.664 118.664 118.814 -0.150 RESID 60 (V): HA 3.251 3.251 3.743 -0.492 RESID 60 (V): CA 67.397 67.397 65.377 2.020 RESID 60 (V): CB 31.340 31.340 31.975 -0.635 RESID 60 (V): H 7.777 7.777 7.447 0.330 RESID 61 (L): N 118.415 118.415 119.403 -0.988 RESID 61 (L): HA 3.553 3.553 4.016 -0.463 RESID 61 (L): CA 58.150 58.150 57.798 0.352 RESID 61 (L): CB 40.340 40.340 41.567 -1.227 RESID 61 (L): H 8.328 8.328 7.154 1.174 RESID 62 (T): N 117.416 117.416 113.165 4.251 RESID 62 (T): HA 4.130 4.130 3.932 0.199 RESID 62 (T): CA 67.220 67.220 65.572 1.649 RESID 62 (T): CB 68.364 68.364 68.066 0.298 RESID 62 (T): H 7.787 7.787 7.548 0.239 RESID 63 (A): N 124.319 124.319 124.831 -0.512 RESID 63 (A): HA 3.746 3.746 4.084 -0.338 RESID 63 (A): CA 56.243 56.243 55.185 1.058 RESID 63 (A): CB 17.121 17.121 17.883 -0.762 RESID 63 (A): H 8.175 8.175 7.667 0.508 RESID 64 (V): N 116.756 116.756 118.093 -1.337 RESID 64 (V): HA 3.324 3.324 3.654 -0.330 RESID 64 (V): CA 66.543 66.543 65.433 1.111 RESID 64 (V): CB 31.340 31.340 31.758 -0.418 RESID 64 (V): H 8.422 8.422 7.613 0.809 RESID 65 (Q): N 120.091 120.091 120.221 -0.130 RESID 65 (Q): HA 4.015 4.015 4.194 -0.179 RESID 65 (Q): CA 59.290 59.290 58.548 0.742 RESID 65 (Q): CB 28.450 28.450 28.768 -0.318 RESID 65 (Q): H 7.924 7.924 7.532 0.392 RESID 66 (I): N 118.358 118.358 120.663 -2.305 RESID 66 (I): HA 3.526 3.526 4.304 -0.778 RESID 66 (I): CA 65.305 65.305 64.982 0.323 RESID 66 (I): H 8.441 8.441 8.640 -0.199 RESID 67 (A): N 121.518 121.518 121.178 0.340 RESID 67 (A): HA 4.025 4.025 4.109 -0.084 RESID 67 (A): CA 55.501 55.501 55.529 -0.028 RESID 67 (A): CB 19.668 19.668 18.386 1.282 RESID 67 (A): H 8.947 8.947 7.874 1.073 RESID 68 (S): N 112.523 112.523 114.284 -1.761 RESID 68 (S): HA 4.174 4.174 4.161 0.013 RESID 68 (S): CA 61.429 61.429 61.843 -0.414 RESID 68 (S): CB 63.011 63.011 63.091 -0.080 RESID 68 (S): H 8.492 8.492 7.919 0.573 RESID 69 (E): N 117.397 117.397 121.007 -3.610 RESID 69 (E): HA 3.998 3.998 4.121 -0.123 RESID 69 (E): CA 59.181 59.181 58.690 0.491 RESID 69 (E): CB 28.760 28.760 29.060 -0.300 RESID 69 (E): H 7.579 7.579 8.284 -0.705 RESID 70 (Y): N 120.853 120.853 117.400 3.453 RESID 70 (Y): HA 4.352 4.352 4.558 -0.206 RESID 70 (Y): CA 60.530 60.530 60.055 0.475 RESID 70 (Y): CB 38.480 38.480 39.758 -1.278 RESID 70 (Y): H 8.635 8.635 7.564 1.071 RESID 71 (L): N 119.400 119.400 121.492 -2.092 RESID 71 (L): HA 3.554 3.554 3.883 -0.329 RESID 71 (L): CA 58.368 58.368 58.610 -0.242 RESID 71 (L): CB 40.564 40.564 41.946 -1.382 RESID 71 (L): H 8.836 8.836 8.322 0.514 RESID 72 (K): N 119.127 119.127 118.373 0.754 RESID 72 (K): HA 4.095 4.095 4.032 0.063 RESID 72 (K): CA 59.780 59.780 59.146 0.634 RESID 72 (K): CB 32.640 32.640 31.824 0.816 RESID 72 (K): H 7.957 7.957 7.672 0.285 RESID 73 (L): N 122.487 122.487 121.337 1.150 RESID 73 (L): HA 4.127 4.127 4.185 -0.058 RESID 73 (L): CA 57.340 57.340 57.610 -0.270 RESID 73 (L): CB 41.020 41.020 41.718 -0.698 RESID 73 (L): H 8.033 8.033 7.362 0.671 RESID 74 (K): N 120.309 120.309 118.157 2.152 RESID 74 (K): HA 3.759 3.759 4.081 -0.322 RESID 74 (K): CA 60.700 60.700 59.475 1.225 RESID 74 (K): CB 32.140 32.140 31.983 0.157 RESID 74 (K): H 8.750 8.750 7.840 0.910 RESID 75 (E): N 118.296 118.296 120.458 -2.162 RESID 75 (E): HA 4.098 4.098 4.101 -0.003 RESID 75 (E): CA 59.330 59.330 59.060 0.270 RESID 75 (E): CB 29.500 29.500 29.244 0.256 RESID 75 (E): H 7.274 7.274 8.204 -0.930 RESID 76 (E): N 120.788 120.788 120.066 0.722 RESID 76 (E): HA 4.152 4.152 4.013 0.139 RESID 76 (E): CA 59.082 59.082 59.336 -0.254 RESID 76 (E): CB 29.235 29.235 29.645 -0.410 RESID 76 (E): H 7.756 7.756 7.552 0.204 RESID 77 (Y): N 121.399 121.399 120.570 0.829 RESID 77 (Y): HA 4.210 4.210 4.151 0.059 RESID 77 (Y): CA 61.704 61.704 61.280 0.424 RESID 77 (Y): CB 38.889 38.889 38.145 0.744 RESID 77 (Y): H 9.401 9.401 7.757 1.644 RESID 78 (Q): N 118.068 118.068 116.874 1.194 RESID 78 (Q): HA 3.784 3.784 3.881 -0.097 RESID 78 (Q): CA 58.915 58.915 58.830 0.085 RESID 78 (Q): CB 27.880 27.880 27.840 0.040 RESID 78 (Q): H 8.169 8.169 7.695 0.474 RESID 79 (R): N 118.446 118.446 119.326 -0.880 RESID 79 (R): HA 4.045 4.045 4.434 -0.389 RESID 79 (R): CA 59.310 59.310 56.882 2.428 RESID 79 (R): CB 30.220 30.220 29.886 0.334 RESID 79 (R): H 7.814 7.814 7.857 -0.043 RESID 80 (L): N 121.039 121.039 121.875 -0.836 RESID 80 (L): HA 4.130 4.130 4.080 0.050 RESID 80 (L): CA 57.689 57.689 57.883 -0.194 RESID 80 (L): CB 41.670 41.670 41.973 -0.303 RESID 80 (L): H 7.989 7.989 8.728 -0.739 RESID 81 (R): N 117.498 117.498 117.519 -0.021 RESID 81 (R): HA 3.717 3.717 3.982 -0.265 RESID 81 (R): CA 59.030 59.030 59.170 -0.140 RESID 81 (R): CB 29.500 29.500 29.870 -0.370 RESID 81 (R): H 8.241 8.241 7.920 0.321 RESID 82 (E): N 117.300 117.300 119.062 -1.762 RESID 82 (E): HA 4.060 4.060 4.024 0.036 RESID 82 (E): CA 58.205 58.205 58.719 -0.514 RESID 82 (E): CB 29.539 29.539 28.933 0.606 RESID 82 (E): H 7.671 7.671 7.652 0.019 RESID 83 (Q): N 117.205 117.205 118.105 -0.900 RESID 83 (Q): HA 4.192 4.192 4.205 -0.013 RESID 83 (Q): CA 56.940 56.940 57.674 -0.734 RESID 83 (Q): CB 29.110 29.110 28.858 0.252 RESID 83 (Q): H 7.745 7.745 7.516 0.229 RESID 84 (L): N 120.465 120.465 119.636 0.829 RESID 84 (L): HA 4.301 4.301 4.224 0.077 RESID 84 (L): CA 55.180 55.180 56.908 -1.728 RESID 84 (L): CB 42.190 42.190 41.799 0.391 RESID 84 (L): H 7.500 7.500 7.562 -0.062 RESID 85 (K): N 126.524 126.524 117.259 9.265 RESID 85 (K): HA 4.063 4.063 4.201 -0.138 RESID 85 (K): CA 57.499 57.499 56.682 0.817 RESID 85 (K): CB 33.640 33.640 32.917 0.723 RESID 85 (K): H 7.525 7.525 7.519 0.006 N HA C CA CB H RESID 9 (K): 1.053 0.215 ----- -0.279 2.000 0.017 RESID 10 (T): 0.536 0.005 ----- 0.434 0.306 0.385 RESID 11 (R): -0.226 0.004 ----- 0.042 -0.610 -0.077 RESID 12 (V): 4.107 0.038 ----- 0.500 -1.268 -0.305 RESID 13 (S): 0.541 0.191 ----- -0.820 0.380 0.190 RESID 14 (V): -0.619 -0.094 ----- -2.760 1.016 0.063 RESID 15 (R): 0.285 0.056 ----- -0.351 0.439 -0.002 RESID 16 (I): -0.510 -0.272 ----- 0.478 1.155 -0.075 RESID 17 (Y): 7.768 -0.325 ----- 0.047 2.429 0.543 RESID 18 (G): -1.660 ----- ----- 0.645 ----- -0.080 RESID 19 (Q): -1.921 0.102 ----- -0.613 1.863 -0.081 RESID 20 (D): 1.954 0.047 ----- 1.331 0.606 0.002 RESID 21 (Y): -0.455 -0.269 ----- 0.648 -0.597 0.278 RESID 22 (T): -2.149 -0.989 ----- 1.740 0.093 0.196 RESID 23 (I): 5.136 -0.574 ----- 0.664 -3.924 0.705 RESID 24 (V): 6.299 0.845 ----- -3.244 1.824 0.032 RESID 25 (G): -3.439 ----- ----- 1.103 ----- -0.070 RESID 26 (A): 2.366 0.674 ----- -1.092 2.011 0.526 RESID 27 (E): 1.540 -0.094 ----- 0.659 0.345 0.188 RESID 28 (S): -0.078 0.259 ----- -0.423 ----- 0.428 RESID 29 (P): ----- -0.205 ----- 1.262 -0.031 ----- RESID 30 (A): -1.271 -0.265 ----- 1.863 -0.824 0.374 RESID 31 (H): -0.713 -0.063 ----- -0.718 -0.060 0.222 RESID 32 (I): 1.556 -0.363 ----- -1.112 -1.211 0.299 RESID 33 (R): -0.226 -0.273 ----- 2.422 0.258 0.246 RESID 34 (L): 5.608 -0.317 ----- 0.122 0.704 -0.026 RESID 35 (V): -0.035 -0.227 ----- -0.684 -0.017 0.917 RESID 36 (A): 0.532 -0.265 ----- 0.377 0.156 1.160 RESID 37 (A): -2.447 0.276 ----- -0.244 -0.421 -0.065 RESID 38 (F): 1.255 0.215 ----- 0.251 0.171 -0.269 RESID 39 (V): 0.278 -0.073 ----- 0.987 0.573 0.892 RESID 40 (D): -0.228 0.073 ----- 0.478 2.295 0.299 RESID 41 (D): 1.134 0.103 ----- 0.647 -0.110 0.328 RESID 42 (K): -0.292 -0.232 ----- -1.051 -0.863 0.406 RESID 43 (M): 1.433 -0.264 ----- -4.054 1.258 0.524 RESID 44 (H): -4.013 0.103 ----- 1.061 -2.441 -0.096 RESID 45 (E): 4.456 -0.076 ----- 1.017 0.355 0.214 RESID 46 (F): 1.727 -0.425 ----- 2.256 -0.848 1.018 RESID 47 (S): -0.838 -0.142 ----- -1.488 0.289 0.009 RESID 48 (E): 0.139 -0.211 ----- 0.440 0.176 -0.197 RESID 49 (K): -2.092 -0.089 ----- 1.419 0.311 -0.058 RESID 50 (Q): 1.545 0.137 ----- -0.122 3.145 0.169 RESID 51 (P): ----- 0.335 ----- -1.314 0.548 ----- RESID 52 (M): -0.742 -0.166 ----- 0.990 -1.660 0.519 RESID 53 (L): 1.813 0.168 ----- 0.364 1.414 -0.312 RESID 54 (D): 3.071 -0.109 ----- -0.800 -1.752 0.167 RESID 55 (V): -3.251 0.274 ----- -3.587 0.043 0.110 RESID 56 (P): ----- -0.214 ----- 1.213 -0.273 ----- RESID 57 (K): -1.997 0.010 ----- 2.069 2.126 -1.177 RESID 58 (L): -0.869 -0.510 ----- 1.270 1.147 0.772 RESID 59 (A): 0.015 -0.307 ----- 0.719 0.627 1.178 RESID 60 (V): -0.150 -0.492 ----- 2.020 -0.635 0.330 RESID 61 (L): -0.988 -0.463 ----- 0.352 -1.227 1.174 RESID 62 (T): 4.251 0.199 ----- 1.649 0.298 0.239 RESID 63 (A): -0.512 -0.338 ----- 1.058 -0.762 0.508 RESID 64 (V): -1.337 -0.330 ----- 1.111 -0.418 0.809 RESID 65 (Q): -0.130 -0.179 ----- 0.742 -0.318 0.392 RESID 66 (I): -2.305 -0.778 ----- 0.323 ----- -0.199 RESID 67 (A): 0.340 -0.084 ----- -0.028 1.282 1.073 RESID 68 (S): -1.761 0.013 ----- -0.414 -0.080 0.573 RESID 69 (E): -3.610 -0.123 ----- 0.491 -0.300 -0.705 RESID 70 (Y): 3.453 -0.206 ----- 0.475 -1.278 1.071 RESID 71 (L): -2.092 -0.329 ----- -0.242 -1.382 0.514 RESID 72 (K): 0.754 0.063 ----- 0.634 0.816 0.285 RESID 73 (L): 1.150 -0.058 ----- -0.270 -0.698 0.671 RESID 74 (K): 2.152 -0.322 ----- 1.225 0.157 0.910 RESID 75 (E): -2.162 -0.003 ----- 0.270 0.256 -0.930 RESID 76 (E): 0.722 0.139 ----- -0.254 -0.410 0.204 RESID 77 (Y): 0.829 0.059 ----- 0.424 0.744 1.644 RESID 78 (Q): 1.194 -0.097 ----- 0.085 0.040 0.474 RESID 79 (R): -0.880 -0.389 ----- 2.428 0.334 -0.043 RESID 80 (L): -0.836 0.050 ----- -0.194 -0.303 -0.739 RESID 81 (R): -0.021 -0.265 ----- -0.140 -0.370 0.321 RESID 82 (E): -1.762 0.036 ----- -0.514 0.606 0.019 RESID 83 (Q): -0.900 -0.013 ----- -0.734 0.252 0.229 RESID 84 (L): 0.829 0.077 ----- -1.728 0.391 -0.062 RESID 85 (K): 9.265 -0.138 ----- 0.817 0.723 0.006 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 74 Average Difference: -0.427 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 80 Average Difference: 0.081 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 78 Average Difference: -0.194 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 74 Average Difference: -0.142 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 74 Average Difference: -0.260 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.826 -0.430 RESID 8 (P): CA 63.046 63.046 62.203 0.843 RESID 8 (P): CB 32.151 32.151 33.919 -1.768 RESID 9 (K): N 121.282 121.282 119.208 2.074 RESID 9 (K): HA 4.373 4.373 4.420 -0.047 RESID 9 (K): CA 56.140 56.140 55.906 0.234 RESID 9 (K): CB 33.680 33.680 32.916 0.764 RESID 9 (K): H 8.363 8.363 8.167 0.196 RESID 10 (T): N 117.787 117.787 115.676 2.111 RESID 10 (T): HA 4.357 4.357 4.448 -0.091 RESID 10 (T): CA 61.620 61.620 60.717 0.903 RESID 10 (T): CB 70.393 70.393 70.194 0.199 RESID 10 (T): H 8.675 8.675 8.350 0.325 RESID 11 (R): N 123.980 123.980 124.766 -0.786 RESID 11 (R): HA 5.043 5.043 5.225 -0.182 RESID 11 (R): CA 55.142 55.142 54.575 0.567 RESID 11 (R): CB 32.130 32.130 32.823 -0.693 RESID 11 (R): H 8.322 8.322 8.417 -0.095 RESID 12 (V): N 124.311 124.311 120.845 3.466 RESID 12 (V): HA 4.410 4.410 4.528 -0.118 RESID 12 (V): CA 60.866 60.866 60.392 0.475 RESID 12 (V): CB 35.447 35.447 36.069 -0.622 RESID 12 (V): H 8.853 8.853 9.089 -0.236 RESID 13 (S): N 122.286 122.286 124.170 -1.884 RESID 13 (S): HA 5.435 5.435 5.204 0.231 RESID 13 (S): CA 57.199 57.199 57.994 -0.795 RESID 13 (S): CB 63.535 63.535 63.397 0.138 RESID 13 (S): H 8.581 8.581 8.632 -0.051 RESID 14 (V): N 119.340 119.340 120.319 -0.979 RESID 14 (V): HA 4.491 4.491 4.593 -0.102 RESID 14 (V): CA 56.271 56.271 58.839 -2.568 RESID 14 (V): CB 35.709 35.709 34.541 1.168 RESID 14 (V): H 9.154 9.154 8.951 0.203 RESID 15 (R): N 123.689 123.689 122.370 1.319 RESID 15 (R): HA 5.333 5.333 5.223 0.110 RESID 15 (R): CA 54.830 54.830 55.225 -0.395 RESID 15 (R): CB 31.780 31.780 32.182 -0.402 RESID 15 (R): H 8.467 8.467 8.480 -0.013 RESID 16 (I): N 125.117 125.117 125.248 -0.131 RESID 16 (I): HA 4.189 4.189 4.688 -0.499 RESID 16 (I): CA 61.240 61.240 60.785 0.455 RESID 16 (I): CB 41.680 41.680 41.125 0.555 RESID 16 (I): H 9.174 9.174 9.245 -0.071 RESID 17 (Y): N 137.064 137.064 129.304 7.760 RESID 17 (Y): HA 3.836 3.836 4.125 -0.289 RESID 17 (Y): CA 59.876 59.876 59.642 0.233 RESID 17 (Y): CB 39.379 39.379 37.442 1.937 RESID 17 (Y): H 10.623 10.623 10.364 0.259 RESID 18 (G): N 102.991 102.991 104.944 -1.953 RESID 18 (G): CA 45.674 45.674 44.991 0.683 RESID 18 (G): H 8.604 8.604 8.656 -0.052 RESID 19 (Q): N 119.104 119.104 120.739 -1.635 RESID 19 (Q): HA 4.566 4.566 4.479 0.087 RESID 19 (Q): CA 53.719 53.719 54.468 -0.749 RESID 19 (Q): CB 32.230 32.230 30.610 1.620 RESID 19 (Q): H 7.724 7.724 7.758 -0.034 RESID 20 (D): N 121.913 121.913 120.214 1.699 RESID 20 (D): HA 5.340 5.340 5.259 0.081 RESID 20 (D): CA 54.370 54.370 53.110 1.260 RESID 20 (D): CB 42.600 42.600 41.992 0.608 RESID 20 (D): H 8.217 8.217 8.279 -0.062 RESID 21 (Y): N 120.801 120.801 120.755 0.046 RESID 21 (Y): HA 4.538 4.538 4.809 -0.271 RESID 21 (Y): CA 57.640 57.640 56.993 0.647 RESID 21 (Y): CB 42.201 42.201 42.784 -0.583 RESID 21 (Y): H 9.330 9.330 9.047 0.283 RESID 22 (T): N 118.813 118.813 119.606 -0.793 RESID 22 (T): HA 4.390 4.390 5.288 -0.898 RESID 22 (T): CA 63.230 63.230 61.805 1.425 RESID 22 (T): CB 69.380 69.380 69.207 0.173 RESID 22 (T): H 8.888 8.888 8.514 0.374 RESID 23 (I): N 129.291 129.291 121.942 7.349 RESID 23 (I): HA 4.268 4.268 4.729 -0.461 RESID 23 (I): CA 59.121 59.121 58.975 0.146 RESID 23 (I): CB 37.060 37.060 41.269 -4.209 RESID 23 (I): H 9.212 9.212 9.090 0.122 RESID 24 (V): N 127.112 127.112 121.163 5.949 RESID 24 (V): HA 5.073 5.073 4.508 0.565 RESID 24 (V): CA 60.246 60.246 62.533 -2.287 RESID 24 (V): CB 33.415 33.415 31.537 1.878 RESID 24 (V): H 8.345 8.345 8.491 -0.146 RESID 25 (G): N 113.745 113.745 117.067 -3.322 RESID 25 (G): CA 45.920 45.920 44.515 1.405 RESID 25 (G): H 8.540 8.540 8.011 0.529 RESID 26 (A): N 123.321 123.321 123.251 0.070 RESID 26 (A): HA 4.644 4.644 4.447 0.197 RESID 26 (A): CA 51.639 51.639 52.569 -0.930 RESID 26 (A): CB 19.725 19.725 18.723 1.002 RESID 26 (A): H 8.593 8.593 8.310 0.283 RESID 27 (E): N 118.135 118.135 120.240 -2.105 RESID 27 (E): HA 4.302 4.302 4.414 -0.112 RESID 27 (E): CA 55.670 55.670 57.667 -1.997 RESID 27 (E): CB 30.724 30.724 30.258 0.466 RESID 27 (E): H 8.120 8.120 8.484 -0.364 RESID 28 (S): N 115.651 115.651 113.224 2.427 RESID 28 (S): HA 4.700 4.700 4.732 -0.032 RESID 28 (S): CA 56.044 56.044 56.555 -0.511 RESID 28 (S): H 8.723 8.723 7.784 0.939 RESID 29 (P): HA 4.111 4.111 4.470 -0.359 RESID 29 (P): CA 65.792 65.792 64.590 1.202 RESID 29 (P): CB 31.750 31.750 31.785 -0.035 RESID 30 (A): N 117.252 117.252 121.609 -4.357 RESID 30 (A): HA 4.028 4.028 4.265 -0.237 RESID 30 (A): CA 55.258 55.258 54.404 0.854 RESID 30 (A): CB 18.240 18.240 18.460 -0.220 RESID 30 (A): H 7.994 7.994 8.291 -0.297 RESID 31 (H): N 119.161 119.161 119.664 -0.503 RESID 31 (H): HA 4.278 4.278 4.280 -0.002 RESID 31 (H): CA 59.697 59.697 59.395 0.302 RESID 31 (H): CB 30.320 30.320 30.121 0.199 RESID 31 (H): H 7.902 7.902 7.483 0.419 RESID 32 (I): N 118.000 118.000 115.481 2.519 RESID 32 (I): HA 3.478 3.478 3.925 -0.447 RESID 32 (I): CA 63.480 63.480 63.440 0.041 RESID 32 (I): CB 36.290 36.290 37.596 -1.306 RESID 32 (I): H 8.092 8.092 7.653 0.439 RESID 33 (R): N 118.612 118.612 118.966 -0.354 RESID 33 (R): HA 3.911 3.911 4.360 -0.449 RESID 33 (R): CA 60.741 60.741 57.741 3.000 RESID 33 (R): CB 29.839 29.839 30.948 -1.109 RESID 33 (R): H 8.436 8.436 7.637 0.799 RESID 34 (L): N 122.935 122.935 116.874 6.061 RESID 34 (L): HA 4.154 4.154 4.816 -0.662 RESID 34 (L): CA 57.400 57.400 57.078 0.322 RESID 34 (L): CB 41.998 41.998 42.535 -0.537 RESID 34 (L): H 7.565 7.565 7.727 -0.162 RESID 35 (V): N 121.579 121.579 118.001 3.578 RESID 35 (V): HA 3.333 3.333 3.731 -0.398 RESID 35 (V): CA 66.440 66.440 65.373 1.067 RESID 35 (V): CB 31.149 31.149 30.626 0.523 RESID 35 (V): H 8.414 8.414 7.826 0.588 RESID 36 (A): N 121.368 121.368 122.806 -1.438 RESID 36 (A): HA 3.794 3.794 4.106 -0.312 RESID 36 (A): CA 55.555 55.555 55.164 0.391 RESID 36 (A): CB 18.310 18.310 17.893 0.417 RESID 36 (A): H 8.791 8.791 8.330 0.461 RESID 37 (A): N 119.373 119.373 121.167 -1.794 RESID 37 (A): HA 4.305 4.305 4.080 0.225 RESID 37 (A): CA 54.825 54.825 54.690 0.135 RESID 37 (A): CB 18.020 18.020 18.414 -0.394 RESID 37 (A): H 7.648 7.648 8.294 -0.646 RESID 38 (F): N 120.906 120.906 120.099 0.807 RESID 38 (F): HA 4.449 4.449 4.213 0.236 RESID 38 (F): CA 61.148 61.148 62.083 -0.935 RESID 38 (F): CB 39.350 39.350 39.462 -0.112 RESID 38 (F): H 7.923 7.923 7.930 -0.007 RESID 39 (V): N 119.731 119.731 118.650 1.081 RESID 39 (V): HA 3.219 3.219 3.680 -0.461 RESID 39 (V): CA 67.520 67.520 66.811 0.709 RESID 39 (V): CB 32.059 32.059 31.568 0.491 RESID 39 (V): H 8.482 8.482 7.875 0.607 RESID 40 (D): N 120.200 120.200 120.570 -0.370 RESID 40 (D): HA 4.449 4.449 4.449 -0.000 RESID 40 (D): CA 58.600 58.600 58.140 0.460 RESID 40 (D): CB 43.300 43.300 40.803 2.497 RESID 40 (D): H 8.851 8.851 8.411 0.440 RESID 41 (D): N 120.967 120.967 120.047 0.920 RESID 41 (D): HA 4.532 4.532 4.492 0.040 RESID 41 (D): CA 57.860 57.860 56.888 0.973 RESID 41 (D): CB 40.560 40.560 40.546 0.014 RESID 41 (D): H 8.743 8.743 8.020 0.723 RESID 42 (K): N 120.600 120.600 120.295 0.305 RESID 42 (K): HA 3.967 3.967 4.107 -0.140 RESID 42 (K): CA 57.880 57.880 59.322 -1.442 RESID 42 (K): CB 31.440 31.440 32.521 -1.081 RESID 42 (K): H 7.990 7.990 7.556 0.434 RESID 43 (M): N 119.600 119.600 116.980 2.620 RESID 43 (M): HA 3.957 3.957 4.298 -0.341 RESID 43 (M): CA 55.600 55.600 59.070 -3.470 RESID 43 (M): CB 33.950 33.950 32.483 1.467 RESID 43 (M): H 8.844 8.844 8.558 0.286 RESID 44 (H): N 115.981 115.981 118.154 -2.173 RESID 44 (H): HA 4.408 4.408 4.401 0.007 RESID 44 (H): CA 61.250 61.250 60.385 0.865 RESID 44 (H): CB 28.045 28.045 30.125 -2.080 RESID 44 (H): H 8.296 8.296 7.880 0.416 RESID 45 (E): N 122.501 122.501 119.757 2.744 RESID 45 (E): HA 4.034 4.034 4.048 -0.014 RESID 45 (E): CA 59.580 59.580 58.509 1.071 RESID 45 (E): CB 29.533 29.533 29.404 0.129 RESID 45 (E): H 8.399 8.399 8.107 0.292 RESID 46 (F): N 118.451 118.451 118.278 0.173 RESID 46 (F): HA 4.183 4.183 4.471 -0.288 RESID 46 (F): CA 61.689 61.689 59.670 2.019 RESID 46 (F): CB 38.979 38.979 38.874 0.105 RESID 46 (F): H 8.320 8.320 8.150 0.170 RESID 47 (S): N 114.878 114.878 114.085 0.793 RESID 47 (S): HA 4.111 4.111 4.170 -0.059 RESID 47 (S): CA 60.281 60.281 61.814 -1.533 RESID 47 (S): CB 63.321 63.321 63.283 0.038 RESID 47 (S): H 8.278 8.278 7.765 0.513 RESID 48 (E): N 118.579 118.579 118.096 0.483 RESID 48 (E): HA 4.059 4.059 4.233 -0.174 RESID 48 (E): CA 58.641 58.641 58.174 0.467 RESID 48 (E): CB 29.720 29.720 29.152 0.568 RESID 48 (E): H 7.651 7.651 7.980 -0.329 RESID 49 (K): N 116.048 116.048 117.807 -1.759 RESID 49 (K): HA 4.211 4.211 4.225 -0.014 RESID 49 (K): CA 57.580 57.580 56.633 0.947 RESID 49 (K): CB 33.450 33.450 32.813 0.637 RESID 49 (K): H 7.281 7.281 7.467 -0.186 RESID 50 (Q): N 117.953 117.953 115.756 2.197 RESID 50 (Q): HA 4.249 4.249 4.172 0.077 RESID 50 (Q): CA 55.610 55.610 55.894 -0.284 RESID 50 (Q): CB 30.050 30.050 26.895 3.155 RESID 50 (Q): H 7.930 7.930 7.932 -0.002 RESID 51 (P): HA 4.597 4.597 4.367 0.230 RESID 51 (P): CA 63.600 63.600 64.640 -1.040 RESID 51 (P): CB 32.522 32.522 31.935 0.587 RESID 52 (M): N 115.230 115.230 116.547 -1.317 RESID 52 (M): HA 4.513 4.513 4.643 -0.130 RESID 52 (M): CA 55.505 55.505 54.364 1.141 RESID 52 (M): CB 30.920 30.920 32.965 -2.045 RESID 52 (M): H 8.558 8.558 8.063 0.495 RESID 53 (L): N 120.540 120.540 116.949 3.591 RESID 53 (L): HA 4.252 4.252 4.052 0.200 RESID 53 (L): CA 55.690 55.690 55.443 0.247 RESID 53 (L): CB 42.728 42.728 41.250 1.478 RESID 53 (L): H 7.557 7.557 7.994 -0.437 RESID 54 (D): N 121.294 121.294 117.326 3.968 RESID 54 (D): HA 4.640 4.640 4.794 -0.154 RESID 54 (D): CA 52.280 52.280 52.951 -0.671 RESID 54 (D): CB 41.330 41.330 43.146 -1.816 RESID 54 (D): H 7.941 7.941 7.728 0.213 RESID 55 (V): N 118.701 118.701 122.104 -3.403 RESID 55 (V): HA 4.277 4.277 3.965 0.312 RESID 55 (V): CA 62.510 62.510 66.059 -3.549 RESID 55 (V): CB 29.900 29.900 29.876 0.024 RESID 55 (V): H 8.444 8.444 8.332 0.112 RESID 56 (P): HA 3.981 3.981 4.202 -0.221 RESID 56 (P): CA 66.840 66.840 65.453 1.387 RESID 56 (P): CB 30.875 30.875 31.058 -0.183 RESID 57 (K): N 114.335 114.335 115.508 -1.173 RESID 57 (K): HA 4.213 4.213 4.308 -0.095 RESID 57 (K): CA 60.027 60.027 57.032 2.994 RESID 57 (K): CB 33.700 33.700 31.370 2.330 RESID 57 (K): H 7.224 7.224 8.373 -1.149 RESID 58 (L): N 119.010 119.010 121.116 -2.106 RESID 58 (L): HA 3.714 3.714 4.236 -0.522 RESID 58 (L): CA 57.900 57.900 56.741 1.159 RESID 58 (L): CB 42.966 42.966 42.033 0.933 RESID 58 (L): H 8.369 8.369 7.885 0.484 RESID 59 (A): N 122.559 122.559 122.197 0.362 RESID 59 (A): HA 3.720 3.720 4.006 -0.286 RESID 59 (A): CA 55.510 55.510 55.186 0.324 RESID 59 (A): CB 19.020 19.020 18.178 0.842 RESID 59 (A): H 8.686 8.686 7.667 1.019 RESID 60 (V): N 118.664 118.664 115.715 2.949 RESID 60 (V): HA 3.251 3.251 3.670 -0.419 RESID 60 (V): CA 67.397 67.397 65.625 1.772 RESID 60 (V): CB 31.340 31.340 31.247 0.093 RESID 60 (V): H 7.777 7.777 7.349 0.428 RESID 61 (L): N 118.415 118.415 120.228 -1.813 RESID 61 (L): HA 3.553 3.553 3.947 -0.394 RESID 61 (L): CA 58.150 58.150 58.175 -0.025 RESID 61 (L): CB 40.340 40.340 41.511 -1.171 RESID 61 (L): H 8.328 8.328 7.463 0.865 RESID 62 (T): N 117.416 117.416 116.016 1.400 RESID 62 (T): HA 4.130 4.130 3.700 0.430 RESID 62 (T): CA 67.220 67.220 67.245 -0.025 RESID 62 (T): CB 68.364 68.364 68.291 0.073 RESID 62 (T): H 7.787 7.787 7.767 0.020 RESID 63 (A): N 124.319 124.319 124.025 0.294 RESID 63 (A): HA 3.746 3.746 4.125 -0.379 RESID 63 (A): CA 56.243 56.243 55.169 1.074 RESID 63 (A): CB 17.121 17.121 18.092 -0.971 RESID 63 (A): H 8.175 8.175 8.069 0.106 RESID 64 (V): N 116.756 116.756 118.557 -1.801 RESID 64 (V): HA 3.324 3.324 3.585 -0.261 RESID 64 (V): CA 66.543 66.543 65.605 0.938 RESID 64 (V): CB 31.340 31.340 31.738 -0.398 RESID 64 (V): H 8.422 8.422 7.731 0.691 RESID 65 (Q): N 120.091 120.091 119.908 0.183 RESID 65 (Q): HA 4.015 4.015 4.047 -0.032 RESID 65 (Q): CA 59.290 59.290 58.682 0.608 RESID 65 (Q): CB 28.450 28.450 28.463 -0.013 RESID 65 (Q): H 7.924 7.924 7.673 0.251 RESID 66 (I): N 118.358 118.358 119.913 -1.555 RESID 66 (I): HA 3.526 3.526 3.858 -0.332 RESID 66 (I): CA 65.305 65.305 64.980 0.325 RESID 66 (I): H 8.441 8.441 8.104 0.337 RESID 67 (A): N 121.518 121.518 122.084 -0.566 RESID 67 (A): HA 4.025 4.025 3.981 0.044 RESID 67 (A): CA 55.501 55.501 55.636 -0.136 RESID 67 (A): CB 19.668 19.668 18.213 1.455 RESID 67 (A): H 8.947 8.947 7.697 1.250 RESID 68 (S): N 112.523 112.523 114.402 -1.879 RESID 68 (S): HA 4.174 4.174 4.101 0.073 RESID 68 (S): CA 61.429 61.429 62.215 -0.786 RESID 68 (S): CB 63.011 63.011 62.730 0.281 RESID 68 (S): H 8.492 8.492 7.993 0.499 RESID 69 (E): N 117.397 117.397 121.355 -3.958 RESID 69 (E): HA 3.998 3.998 4.060 -0.062 RESID 69 (E): CA 59.181 59.181 58.898 0.283 RESID 69 (E): CB 28.760 28.760 29.703 -0.943 RESID 69 (E): H 7.579 7.579 8.175 -0.596 RESID 70 (Y): N 120.853 120.853 115.741 5.112 RESID 70 (Y): HA 4.352 4.352 4.500 -0.148 RESID 70 (Y): CA 60.530 60.530 59.970 0.560 RESID 70 (Y): CB 38.480 38.480 39.505 -1.025 RESID 70 (Y): H 8.635 8.635 7.669 0.966 RESID 71 (L): N 119.400 119.400 121.626 -2.226 RESID 71 (L): HA 3.554 3.554 4.032 -0.478 RESID 71 (L): CA 58.368 58.368 57.573 0.795 RESID 71 (L): CB 40.564 40.564 41.420 -0.856 RESID 71 (L): H 8.836 8.836 8.416 0.420 RESID 72 (K): N 119.127 119.127 118.715 0.412 RESID 72 (K): HA 4.095 4.095 4.106 -0.011 RESID 72 (K): CA 59.780 59.780 59.124 0.656 RESID 72 (K): CB 32.640 32.640 31.960 0.680 RESID 72 (K): H 7.957 7.957 7.537 0.420 RESID 73 (L): N 122.487 122.487 121.443 1.044 RESID 73 (L): HA 4.127 4.127 4.201 -0.074 RESID 73 (L): CA 57.340 57.340 57.376 -0.036 RESID 73 (L): CB 41.020 41.020 42.003 -0.983 RESID 73 (L): H 8.033 8.033 7.265 0.768 RESID 74 (K): N 120.309 120.309 118.195 2.114 RESID 74 (K): HA 3.759 3.759 4.158 -0.399 RESID 74 (K): CA 60.700 60.700 58.943 1.757 RESID 74 (K): CB 32.140 32.140 31.827 0.313 RESID 74 (K): H 8.750 8.750 7.620 1.130 RESID 75 (E): N 118.296 118.296 121.075 -2.779 RESID 75 (E): HA 4.098 4.098 4.068 0.030 RESID 75 (E): CA 59.330 59.330 59.239 0.091 RESID 75 (E): CB 29.500 29.500 29.430 0.070 RESID 75 (E): H 7.274 7.274 7.831 -0.557 RESID 76 (E): N 120.788 120.788 119.128 1.660 RESID 76 (E): HA 4.152 4.152 4.007 0.145 RESID 76 (E): CA 59.082 59.082 58.846 0.236 RESID 76 (E): CB 29.235 29.235 29.070 0.165 RESID 76 (E): H 7.756 7.756 7.909 -0.153 RESID 77 (Y): N 121.399 121.399 122.318 -0.919 RESID 77 (Y): HA 4.210 4.210 4.045 0.165 RESID 77 (Y): CA 61.704 61.704 60.816 0.887 RESID 77 (Y): CB 38.889 38.889 38.377 0.512 RESID 77 (Y): H 9.401 9.401 7.557 1.844 RESID 78 (Q): N 118.068 118.068 117.307 0.761 RESID 78 (Q): HA 3.784 3.784 3.639 0.145 RESID 78 (Q): CA 58.915 58.915 58.462 0.453 RESID 78 (Q): CB 27.880 27.880 28.208 -0.328 RESID 78 (Q): H 8.169 8.169 7.860 0.309 RESID 79 (R): N 118.446 118.446 120.574 -2.128 RESID 79 (R): HA 4.045 4.045 4.301 -0.256 RESID 79 (R): CA 59.310 59.310 58.179 1.131 RESID 79 (R): CB 30.220 30.220 29.680 0.540 RESID 79 (R): H 7.814 7.814 7.740 0.074 RESID 80 (L): N 121.039 121.039 121.094 -0.055 RESID 80 (L): HA 4.130 4.130 4.100 0.030 RESID 80 (L): CA 57.689 57.689 57.917 -0.228 RESID 80 (L): CB 41.670 41.670 41.966 -0.296 RESID 80 (L): H 7.989 7.989 8.232 -0.243 RESID 81 (R): N 117.498 117.498 118.043 -0.545 RESID 81 (R): HA 3.717 3.717 3.870 -0.153 RESID 81 (R): CA 59.030 59.030 59.794 -0.764 RESID 81 (R): CB 29.500 29.500 29.902 -0.403 RESID 81 (R): H 8.241 8.241 7.836 0.405 RESID 82 (E): N 117.300 117.300 118.950 -1.650 RESID 82 (E): HA 4.060 4.060 3.967 0.093 RESID 82 (E): CA 58.205 58.205 59.101 -0.896 RESID 82 (E): CB 29.539 29.539 28.725 0.814 RESID 82 (E): H 7.671 7.671 8.268 -0.597 RESID 83 (Q): N 117.205 117.205 119.016 -1.811 RESID 83 (Q): HA 4.192 4.192 4.120 0.072 RESID 83 (Q): CA 56.940 56.940 58.159 -1.219 RESID 83 (Q): CB 29.110 29.110 28.834 0.276 RESID 83 (Q): H 7.745 7.745 7.750 -0.005 RESID 84 (L): N 120.465 120.465 119.517 0.948 RESID 84 (L): HA 4.301 4.301 4.327 -0.026 RESID 84 (L): CA 55.180 55.180 56.682 -1.502 RESID 84 (L): CB 42.190 42.190 42.935 -0.745 RESID 84 (L): H 7.500 7.500 7.401 0.099 RESID 85 (K): N 126.524 126.524 119.081 7.443 RESID 85 (K): HA 4.063 4.063 4.090 -0.027 RESID 85 (K): CA 57.499 57.499 58.119 -0.620 RESID 85 (K): CB 33.640 33.640 32.898 0.742 RESID 85 (K): H 7.525 7.525 8.229 -0.704 N HA C CA CB H RESID 9 (K): 2.074 -0.047 ----- 0.234 0.764 0.196 RESID 10 (T): 2.111 -0.091 ----- 0.903 0.199 0.325 RESID 11 (R): -0.786 -0.182 ----- 0.567 -0.693 -0.095 RESID 12 (V): 3.466 -0.118 ----- 0.475 -0.622 -0.236 RESID 13 (S): -1.884 0.231 ----- -0.795 0.138 -0.051 RESID 14 (V): -0.979 -0.102 ----- -2.568 1.168 0.203 RESID 15 (R): 1.319 0.110 ----- -0.395 -0.402 -0.013 RESID 16 (I): -0.131 -0.499 ----- 0.455 0.555 -0.071 RESID 17 (Y): 7.760 -0.289 ----- 0.233 1.937 0.259 RESID 18 (G): -1.953 ----- ----- 0.683 ----- -0.052 RESID 19 (Q): -1.635 0.087 ----- -0.749 1.620 -0.034 RESID 20 (D): 1.699 0.081 ----- 1.260 0.608 -0.062 RESID 21 (Y): 0.046 -0.271 ----- 0.647 -0.583 0.283 RESID 22 (T): -0.793 -0.898 ----- 1.425 0.173 0.374 RESID 23 (I): 7.349 -0.461 ----- 0.146 -4.209 0.122 RESID 24 (V): 5.949 0.565 ----- -2.287 1.878 -0.146 RESID 25 (G): -3.322 ----- ----- 1.405 ----- 0.529 RESID 26 (A): 0.070 0.197 ----- -0.930 1.002 0.283 RESID 27 (E): -2.105 -0.112 ----- -1.997 0.466 -0.364 RESID 28 (S): 2.427 -0.032 ----- -0.511 ----- 0.939 RESID 29 (P): ----- -0.359 ----- 1.202 -0.035 ----- RESID 30 (A): -4.357 -0.237 ----- 0.854 -0.220 -0.297 RESID 31 (H): -0.503 -0.002 ----- 0.302 0.199 0.419 RESID 32 (I): 2.519 -0.447 ----- 0.041 -1.306 0.439 RESID 33 (R): -0.354 -0.449 ----- 3.000 -1.109 0.799 RESID 34 (L): 6.061 -0.662 ----- 0.322 -0.537 -0.162 RESID 35 (V): 3.578 -0.398 ----- 1.067 0.523 0.588 RESID 36 (A): -1.438 -0.312 ----- 0.391 0.417 0.461 RESID 37 (A): -1.794 0.225 ----- 0.135 -0.394 -0.646 RESID 38 (F): 0.807 0.236 ----- -0.935 -0.112 -0.007 RESID 39 (V): 1.081 -0.461 ----- 0.709 0.491 0.607 RESID 40 (D): -0.370 -0.000 ----- 0.460 2.497 0.440 RESID 41 (D): 0.920 0.040 ----- 0.973 0.014 0.723 RESID 42 (K): 0.305 -0.140 ----- -1.442 -1.081 0.434 RESID 43 (M): 2.620 -0.341 ----- -3.470 1.467 0.286 RESID 44 (H): -2.173 0.007 ----- 0.865 -2.080 0.416 RESID 45 (E): 2.744 -0.014 ----- 1.071 0.129 0.292 RESID 46 (F): 0.173 -0.288 ----- 2.019 0.105 0.170 RESID 47 (S): 0.793 -0.059 ----- -1.533 0.038 0.513 RESID 48 (E): 0.483 -0.174 ----- 0.467 0.568 -0.329 RESID 49 (K): -1.759 -0.014 ----- 0.947 0.637 -0.186 RESID 50 (Q): 2.197 0.077 ----- -0.284 3.155 -0.002 RESID 51 (P): ----- 0.230 ----- -1.040 0.587 ----- RESID 52 (M): -1.317 -0.130 ----- 1.141 -2.045 0.495 RESID 53 (L): 3.591 0.200 ----- 0.247 1.478 -0.437 RESID 54 (D): 3.968 -0.154 ----- -0.671 -1.816 0.213 RESID 55 (V): -3.403 0.312 ----- -3.549 0.024 0.112 RESID 56 (P): ----- -0.221 ----- 1.387 -0.183 ----- RESID 57 (K): -1.173 -0.095 ----- 2.994 2.330 -1.149 RESID 58 (L): -2.106 -0.522 ----- 1.159 0.933 0.484 RESID 59 (A): 0.362 -0.286 ----- 0.324 0.842 1.019 RESID 60 (V): 2.949 -0.419 ----- 1.772 0.093 0.428 RESID 61 (L): -1.813 -0.394 ----- -0.025 -1.171 0.865 RESID 62 (T): 1.400 0.430 ----- -0.025 0.073 0.020 RESID 63 (A): 0.294 -0.379 ----- 1.074 -0.971 0.106 RESID 64 (V): -1.801 -0.261 ----- 0.938 -0.398 0.691 RESID 65 (Q): 0.183 -0.032 ----- 0.608 -0.013 0.251 RESID 66 (I): -1.555 -0.332 ----- 0.325 ----- 0.337 RESID 67 (A): -0.566 0.044 ----- -0.136 1.455 1.250 RESID 68 (S): -1.879 0.073 ----- -0.786 0.281 0.499 RESID 69 (E): -3.958 -0.062 ----- 0.283 -0.943 -0.596 RESID 70 (Y): 5.112 -0.148 ----- 0.560 -1.025 0.966 RESID 71 (L): -2.226 -0.478 ----- 0.795 -0.856 0.420 RESID 72 (K): 0.412 -0.011 ----- 0.656 0.680 0.420 RESID 73 (L): 1.044 -0.074 ----- -0.036 -0.983 0.768 RESID 74 (K): 2.114 -0.399 ----- 1.757 0.313 1.130 RESID 75 (E): -2.779 0.030 ----- 0.091 0.070 -0.557 RESID 76 (E): 1.660 0.145 ----- 0.236 0.165 -0.153 RESID 77 (Y): -0.919 0.165 ----- 0.887 0.512 1.844 RESID 78 (Q): 0.761 0.145 ----- 0.453 -0.328 0.309 RESID 79 (R): -2.128 -0.256 ----- 1.131 0.540 0.074 RESID 80 (L): -0.055 0.030 ----- -0.228 -0.296 -0.243 RESID 81 (R): -0.545 -0.153 ----- -0.764 -0.403 0.405 RESID 82 (E): -1.650 0.093 ----- -0.896 0.814 -0.597 RESID 83 (Q): -1.811 0.072 ----- -1.219 0.276 -0.005 RESID 84 (L): 0.948 -0.026 ----- -1.502 -0.745 0.099 RESID 85 (K): 7.443 -0.027 ----- -0.620 0.742 -0.704 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 74 Average Difference: -0.443 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 80 Average Difference: 0.108 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 78 Average Difference: -0.173 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 74 Average Difference: -0.076 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 74 Average Difference: -0.218 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.728 -0.332 RESID 8 (P): CA 63.046 63.046 61.950 1.096 RESID 8 (P): CB 32.151 32.151 33.202 -1.051 RESID 9 (K): N 121.282 121.282 120.352 0.930 RESID 9 (K): HA 4.373 4.373 4.268 0.105 RESID 9 (K): CA 56.140 56.140 56.665 -0.525 RESID 9 (K): CB 33.680 33.680 31.524 2.156 RESID 9 (K): H 8.363 8.363 8.417 -0.054 RESID 10 (T): N 117.787 117.787 118.144 -0.357 RESID 10 (T): HA 4.357 4.357 4.419 -0.062 RESID 10 (T): CA 61.620 61.620 61.148 0.471 RESID 10 (T): CB 70.393 70.393 69.790 0.603 RESID 10 (T): H 8.675 8.675 8.129 0.546 RESID 11 (R): N 123.980 123.980 120.873 3.107 RESID 11 (R): HA 5.043 5.043 5.177 -0.134 RESID 11 (R): CA 55.142 55.142 54.693 0.449 RESID 11 (R): CB 32.130 32.130 33.008 -0.878 RESID 11 (R): H 8.322 8.322 8.373 -0.051 RESID 12 (V): N 124.311 124.311 120.602 3.709 RESID 12 (V): HA 4.410 4.410 4.496 -0.086 RESID 12 (V): CA 60.866 60.866 59.980 0.886 RESID 12 (V): CB 35.447 35.447 36.114 -0.667 RESID 12 (V): H 8.853 8.853 9.040 -0.187 RESID 13 (S): N 122.286 122.286 122.918 -0.632 RESID 13 (S): HA 5.435 5.435 5.586 -0.151 RESID 13 (S): CA 57.199 57.199 57.760 -0.561 RESID 13 (S): CB 63.535 63.535 64.037 -0.502 RESID 13 (S): H 8.581 8.581 8.587 -0.006 RESID 14 (V): N 119.340 119.340 118.448 0.892 RESID 14 (V): HA 4.491 4.491 4.570 -0.079 RESID 14 (V): CA 56.271 56.271 59.283 -3.012 RESID 14 (V): CB 35.709 35.709 35.211 0.498 RESID 14 (V): H 9.154 9.154 9.205 -0.051 RESID 15 (R): N 123.689 123.689 123.320 0.369 RESID 15 (R): HA 5.333 5.333 5.081 0.252 RESID 15 (R): CA 54.830 54.830 55.378 -0.548 RESID 15 (R): CB 31.780 31.780 31.338 0.442 RESID 15 (R): H 8.467 8.467 8.530 -0.063 RESID 16 (I): N 125.117 125.117 126.169 -1.052 RESID 16 (I): HA 4.189 4.189 4.734 -0.545 RESID 16 (I): CA 61.240 61.240 60.508 0.732 RESID 16 (I): CB 41.680 41.680 40.623 1.057 RESID 16 (I): H 9.174 9.174 9.200 -0.026 RESID 17 (Y): N 137.064 137.064 129.331 7.733 RESID 17 (Y): HA 3.836 3.836 4.133 -0.297 RESID 17 (Y): CA 59.876 59.876 59.440 0.437 RESID 17 (Y): CB 39.379 39.379 37.160 2.219 RESID 17 (Y): H 10.623 10.623 10.234 0.389 RESID 18 (G): N 102.991 102.991 105.214 -2.223 RESID 18 (G): CA 45.674 45.674 44.941 0.733 RESID 18 (G): H 8.604 8.604 8.539 0.065 RESID 19 (Q): N 119.104 119.104 121.071 -1.967 RESID 19 (Q): HA 4.566 4.566 4.566 0.000 RESID 19 (Q): CA 53.719 53.719 53.718 0.001 RESID 19 (Q): CB 32.230 32.230 30.816 1.414 RESID 19 (Q): H 7.724 7.724 7.774 -0.050 RESID 20 (D): N 121.913 121.913 121.286 0.627 RESID 20 (D): HA 5.340 5.340 5.186 0.154 RESID 20 (D): CA 54.370 54.370 53.122 1.248 RESID 20 (D): CB 42.600 42.600 41.821 0.779 RESID 20 (D): H 8.217 8.217 8.186 0.031 RESID 21 (Y): N 120.801 120.801 121.202 -0.401 RESID 21 (Y): HA 4.538 4.538 4.762 -0.224 RESID 21 (Y): CA 57.640 57.640 56.301 1.339 RESID 21 (Y): CB 42.201 42.201 43.299 -1.098 RESID 21 (Y): H 9.330 9.330 9.089 0.241 RESID 22 (T): N 118.813 118.813 118.311 0.502 RESID 22 (T): HA 4.390 4.390 5.447 -1.057 RESID 22 (T): CA 63.230 63.230 61.520 1.710 RESID 22 (T): CB 69.380 69.380 70.297 -0.918 RESID 22 (T): H 8.888 8.888 8.537 0.351 RESID 23 (I): N 129.291 129.291 122.119 7.172 RESID 23 (I): HA 4.268 4.268 4.751 -0.483 RESID 23 (I): CA 59.121 59.121 58.991 0.130 RESID 23 (I): CB 37.060 37.060 41.245 -4.185 RESID 23 (I): H 9.212 9.212 8.897 0.315 RESID 24 (V): N 127.112 127.112 122.524 4.588 RESID 24 (V): HA 5.073 5.073 4.389 0.684 RESID 24 (V): CA 60.246 60.246 63.230 -2.984 RESID 24 (V): CB 33.415 33.415 31.470 1.945 RESID 24 (V): H 8.345 8.345 8.425 -0.080 RESID 25 (G): N 113.745 113.745 115.993 -2.248 RESID 25 (G): CA 45.920 45.920 45.620 0.300 RESID 25 (G): H 8.540 8.540 8.322 0.218 RESID 26 (A): N 123.321 123.321 125.021 -1.700 RESID 26 (A): HA 4.644 4.644 4.634 0.010 RESID 26 (A): CA 51.639 51.639 51.673 -0.035 RESID 26 (A): CB 19.725 19.725 19.568 0.157 RESID 26 (A): H 8.593 8.593 7.929 0.664 RESID 27 (E): N 118.135 118.135 119.708 -1.573 RESID 27 (E): HA 4.302 4.302 4.080 0.222 RESID 27 (E): CA 55.670 55.670 57.802 -2.132 RESID 27 (E): CB 30.724 30.724 29.696 1.028 RESID 27 (E): H 8.120 8.120 8.321 -0.201 RESID 28 (S): N 115.651 115.651 112.347 3.304 RESID 28 (S): HA 4.700 4.700 4.830 -0.130 RESID 28 (S): CA 56.044 56.044 55.504 0.540 RESID 28 (S): H 8.723 8.723 7.771 0.952 RESID 29 (P): HA 4.111 4.111 4.352 -0.241 RESID 29 (P): CA 65.792 65.792 65.067 0.725 RESID 29 (P): CB 31.750 31.750 32.020 -0.270 RESID 30 (A): N 117.252 117.252 120.292 -3.040 RESID 30 (A): HA 4.028 4.028 4.249 -0.221 RESID 30 (A): CA 55.258 55.258 54.281 0.977 RESID 30 (A): CB 18.240 18.240 18.599 -0.359 RESID 30 (A): H 7.994 7.994 7.700 0.294 RESID 31 (H): N 119.161 119.161 119.811 -0.650 RESID 31 (H): HA 4.278 4.278 4.295 -0.017 RESID 31 (H): CA 59.697 59.697 58.638 1.059 RESID 31 (H): CB 30.320 30.320 30.611 -0.291 RESID 31 (H): H 7.902 7.902 7.883 0.019 RESID 32 (I): N 118.000 118.000 116.379 1.621 RESID 32 (I): HA 3.478 3.478 3.738 -0.260 RESID 32 (I): CA 63.480 63.480 64.324 -0.844 RESID 32 (I): CB 36.290 36.290 37.619 -1.329 RESID 32 (I): H 8.092 8.092 8.578 -0.486 RESID 33 (R): N 118.612 118.612 119.557 -0.945 RESID 33 (R): HA 3.911 3.911 4.170 -0.259 RESID 33 (R): CA 60.741 60.741 58.759 1.982 RESID 33 (R): CB 29.839 29.839 29.859 -0.020 RESID 33 (R): H 8.436 8.436 7.576 0.860 RESID 34 (L): N 122.935 122.935 117.885 5.050 RESID 34 (L): HA 4.154 4.154 4.504 -0.350 RESID 34 (L): CA 57.400 57.400 57.486 -0.086 RESID 34 (L): CB 41.998 41.998 41.386 0.612 RESID 34 (L): H 7.565 7.565 7.626 -0.061 RESID 35 (V): N 121.579 121.579 121.402 0.177 RESID 35 (V): HA 3.333 3.333 3.605 -0.272 RESID 35 (V): CA 66.440 66.440 67.295 -0.855 RESID 35 (V): CB 31.149 31.149 30.988 0.161 RESID 35 (V): H 8.414 8.414 7.685 0.729 RESID 36 (A): N 121.368 121.368 121.134 0.234 RESID 36 (A): HA 3.794 3.794 4.102 -0.308 RESID 36 (A): CA 55.555 55.555 55.224 0.331 RESID 36 (A): CB 18.310 18.310 18.098 0.212 RESID 36 (A): H 8.791 8.791 7.595 1.196 RESID 37 (A): N 119.373 119.373 121.432 -2.059 RESID 37 (A): HA 4.305 4.305 4.064 0.241 RESID 37 (A): CA 54.825 54.825 54.827 -0.002 RESID 37 (A): CB 18.020 18.020 18.487 -0.467 RESID 37 (A): H 7.648 7.648 7.660 -0.012 RESID 38 (F): N 120.906 120.906 120.167 0.739 RESID 38 (F): HA 4.449 4.449 4.232 0.217 RESID 38 (F): CA 61.148 61.148 61.486 -0.339 RESID 38 (F): CB 39.350 39.350 39.499 -0.149 RESID 38 (F): H 7.923 7.923 8.273 -0.350 RESID 39 (V): N 119.731 119.731 118.532 1.199 RESID 39 (V): HA 3.219 3.219 3.483 -0.264 RESID 39 (V): CA 67.520 67.520 66.338 1.182 RESID 39 (V): CB 32.059 32.059 30.658 1.401 RESID 39 (V): H 8.482 8.482 7.751 0.731 RESID 40 (D): N 120.200 120.200 120.807 -0.607 RESID 40 (D): HA 4.449 4.449 4.420 0.029 RESID 40 (D): CA 58.600 58.600 58.353 0.247 RESID 40 (D): CB 43.300 43.300 40.861 2.439 RESID 40 (D): H 8.851 8.851 8.253 0.598 RESID 41 (D): N 120.967 120.967 120.566 0.401 RESID 41 (D): HA 4.532 4.532 4.404 0.128 RESID 41 (D): CA 57.860 57.860 57.249 0.611 RESID 41 (D): CB 40.560 40.560 41.122 -0.562 RESID 41 (D): H 8.743 8.743 8.204 0.539 RESID 42 (K): N 120.600 120.600 120.700 -0.100 RESID 42 (K): HA 3.967 3.967 3.921 0.046 RESID 42 (K): CA 57.880 57.880 58.578 -0.698 RESID 42 (K): CB 31.440 31.440 31.968 -0.528 RESID 42 (K): H 7.990 7.990 7.800 0.190 RESID 43 (M): N 119.600 119.600 118.974 0.626 RESID 43 (M): HA 3.957 3.957 4.131 -0.174 RESID 43 (M): CA 55.600 55.600 59.120 -3.520 RESID 43 (M): CB 33.950 33.950 32.551 1.399 RESID 43 (M): H 8.844 8.844 8.257 0.587 RESID 44 (H): N 115.981 115.981 120.323 -4.342 RESID 44 (H): HA 4.408 4.408 4.399 0.009 RESID 44 (H): CA 61.250 61.250 60.251 0.999 RESID 44 (H): CB 28.045 28.045 30.570 -2.525 RESID 44 (H): H 8.296 8.296 8.281 0.015 RESID 45 (E): N 122.501 122.501 118.159 4.342 RESID 45 (E): HA 4.034 4.034 4.050 -0.016 RESID 45 (E): CA 59.580 59.580 58.598 0.982 RESID 45 (E): CB 29.533 29.533 29.375 0.159 RESID 45 (E): H 8.399 8.399 8.542 -0.143 RESID 46 (F): N 118.451 118.451 121.145 -2.694 RESID 46 (F): HA 4.183 4.183 4.409 -0.226 RESID 46 (F): CA 61.689 61.689 58.634 3.055 RESID 46 (F): CB 38.979 38.979 39.654 -0.675 RESID 46 (F): H 8.320 8.320 7.841 0.479 RESID 47 (S): N 114.878 114.878 113.591 1.287 RESID 47 (S): HA 4.111 4.111 4.137 -0.026 RESID 47 (S): CA 60.281 60.281 60.859 -0.578 RESID 47 (S): CB 63.321 63.321 62.795 0.526 RESID 47 (S): H 8.278 8.278 7.885 0.393 RESID 48 (E): N 118.579 118.579 119.029 -0.450 RESID 48 (E): HA 4.059 4.059 4.142 -0.083 RESID 48 (E): CA 58.641 58.641 58.098 0.543 RESID 48 (E): CB 29.720 29.720 29.838 -0.118 RESID 48 (E): H 7.651 7.651 7.506 0.145 RESID 49 (K): N 116.048 116.048 117.434 -1.386 RESID 49 (K): HA 4.211 4.211 4.122 0.089 RESID 49 (K): CA 57.580 57.580 56.096 1.484 RESID 49 (K): CB 33.450 33.450 32.584 0.866 RESID 49 (K): H 7.281 7.281 7.251 0.030 RESID 50 (Q): N 117.953 117.953 116.138 1.815 RESID 50 (Q): HA 4.249 4.249 3.933 0.316 RESID 50 (Q): CA 55.610 55.610 55.750 -0.140 RESID 50 (Q): CB 30.050 30.050 26.894 3.156 RESID 50 (Q): H 7.930 7.930 7.437 0.493 RESID 51 (P): HA 4.597 4.597 4.181 0.416 RESID 51 (P): CA 63.600 63.600 65.013 -1.413 RESID 51 (P): CB 32.522 32.522 31.945 0.577 RESID 52 (M): N 115.230 115.230 116.732 -1.502 RESID 52 (M): HA 4.513 4.513 4.614 -0.101 RESID 52 (M): CA 55.505 55.505 54.742 0.763 RESID 52 (M): CB 30.920 30.920 33.130 -2.210 RESID 52 (M): H 8.558 8.558 7.940 0.618 RESID 53 (L): N 120.540 120.540 117.368 3.172 RESID 53 (L): HA 4.252 4.252 4.047 0.205 RESID 53 (L): CA 55.690 55.690 55.534 0.156 RESID 53 (L): CB 42.728 42.728 41.224 1.504 RESID 53 (L): H 7.557 7.557 7.736 -0.179 RESID 54 (D): N 121.294 121.294 118.504 2.790 RESID 54 (D): HA 4.640 4.640 4.729 -0.089 RESID 54 (D): CA 52.280 52.280 53.190 -0.910 RESID 54 (D): CB 41.330 41.330 42.943 -1.613 RESID 54 (D): H 7.941 7.941 7.816 0.125 RESID 55 (V): N 118.701 118.701 124.585 -5.884 RESID 55 (V): HA 4.277 4.277 4.032 0.245 RESID 55 (V): CA 62.510 62.510 66.718 -4.208 RESID 55 (V): CB 29.900 29.900 29.620 0.280 RESID 55 (V): H 8.444 8.444 8.509 -0.065 RESID 56 (P): HA 3.981 3.981 4.139 -0.159 RESID 56 (P): CA 66.840 66.840 66.292 0.548 RESID 56 (P): CB 30.875 30.875 30.911 -0.036 RESID 57 (K): N 114.335 114.335 116.875 -2.540 RESID 57 (K): HA 4.213 4.213 4.150 0.063 RESID 57 (K): CA 60.027 60.027 58.726 1.301 RESID 57 (K): CB 33.700 33.700 31.533 2.167 RESID 57 (K): H 7.224 7.224 7.890 -0.666 RESID 58 (L): N 119.010 119.010 121.093 -2.083 RESID 58 (L): HA 3.714 3.714 4.145 -0.431 RESID 58 (L): CA 57.900 57.900 57.870 0.030 RESID 58 (L): CB 42.966 42.966 41.690 1.276 RESID 58 (L): H 8.369 8.369 7.866 0.503 RESID 59 (A): N 122.559 122.559 121.857 0.702 RESID 59 (A): HA 3.720 3.720 3.955 -0.235 RESID 59 (A): CA 55.510 55.510 55.294 0.216 RESID 59 (A): CB 19.020 19.020 18.301 0.719 RESID 59 (A): H 8.686 8.686 8.050 0.636 RESID 60 (V): N 118.664 118.664 116.412 2.252 RESID 60 (V): HA 3.251 3.251 3.748 -0.497 RESID 60 (V): CA 67.397 67.397 65.588 1.809 RESID 60 (V): CB 31.340 31.340 31.365 -0.025 RESID 60 (V): H 7.777 7.777 7.699 0.078 RESID 61 (L): N 118.415 118.415 119.653 -1.238 RESID 61 (L): HA 3.553 3.553 4.262 -0.709 RESID 61 (L): CA 58.150 58.150 57.442 0.708 RESID 61 (L): CB 40.340 40.340 41.484 -1.144 RESID 61 (L): H 8.328 8.328 7.904 0.424 RESID 62 (T): N 117.416 117.416 115.909 1.507 RESID 62 (T): HA 4.130 4.130 3.695 0.435 RESID 62 (T): CA 67.220 67.220 66.339 0.881 RESID 62 (T): CB 68.364 68.364 68.262 0.102 RESID 62 (T): H 7.787 7.787 7.677 0.110 RESID 63 (A): N 124.319 124.319 124.520 -0.201 RESID 63 (A): HA 3.746 3.746 4.138 -0.392 RESID 63 (A): CA 56.243 56.243 55.159 1.084 RESID 63 (A): CB 17.121 17.121 18.105 -0.984 RESID 63 (A): H 8.175 8.175 7.744 0.431 RESID 64 (V): N 116.756 116.756 118.501 -1.745 RESID 64 (V): HA 3.324 3.324 3.622 -0.298 RESID 64 (V): CA 66.543 66.543 65.445 1.099 RESID 64 (V): CB 31.340 31.340 31.765 -0.425 RESID 64 (V): H 8.422 8.422 7.630 0.792 RESID 65 (Q): N 120.091 120.091 119.794 0.297 RESID 65 (Q): HA 4.015 4.015 3.890 0.125 RESID 65 (Q): CA 59.290 59.290 59.426 -0.136 RESID 65 (Q): CB 28.450 28.450 28.385 0.065 RESID 65 (Q): H 7.924 7.924 7.327 0.597 RESID 66 (I): N 118.358 118.358 120.015 -1.657 RESID 66 (I): HA 3.526 3.526 3.662 -0.136 RESID 66 (I): CA 65.305 65.305 65.004 0.301 RESID 66 (I): H 8.441 8.441 7.623 0.818 RESID 67 (A): N 121.518 121.518 121.820 -0.302 RESID 67 (A): HA 4.025 4.025 4.023 0.002 RESID 67 (A): CA 55.501 55.501 55.565 -0.064 RESID 67 (A): CB 19.668 19.668 18.115 1.553 RESID 67 (A): H 8.947 8.947 8.180 0.767 RESID 68 (S): N 112.523 112.523 114.846 -2.323 RESID 68 (S): HA 4.174 4.174 4.082 0.092 RESID 68 (S): CA 61.429 61.429 62.523 -1.094 RESID 68 (S): CB 63.011 63.011 62.696 0.315 RESID 68 (S): H 8.492 8.492 8.286 0.206 RESID 69 (E): N 117.397 117.397 120.860 -3.463 RESID 69 (E): HA 3.998 3.998 4.039 -0.041 RESID 69 (E): CA 59.181 59.181 58.896 0.285 RESID 69 (E): CB 28.760 28.760 29.357 -0.597 RESID 69 (E): H 7.579 7.579 7.854 -0.275 RESID 70 (Y): N 120.853 120.853 119.682 1.171 RESID 70 (Y): HA 4.352 4.352 4.550 -0.198 RESID 70 (Y): CA 60.530 60.530 60.215 0.315 RESID 70 (Y): CB 38.480 38.480 38.603 -0.123 RESID 70 (Y): H 8.635 8.635 7.662 0.973 RESID 71 (L): N 119.400 119.400 120.858 -1.458 RESID 71 (L): HA 3.554 3.554 3.929 -0.375 RESID 71 (L): CA 58.368 58.368 58.276 0.092 RESID 71 (L): CB 40.564 40.564 41.922 -1.358 RESID 71 (L): H 8.836 8.836 8.703 0.133 RESID 72 (K): N 119.127 119.127 117.059 2.068 RESID 72 (K): HA 4.095 4.095 4.414 -0.319 RESID 72 (K): CA 59.780 59.780 58.444 1.336 RESID 72 (K): CB 32.640 32.640 32.044 0.596 RESID 72 (K): H 7.957 7.957 7.630 0.327 RESID 73 (L): N 122.487 122.487 121.687 0.800 RESID 73 (L): HA 4.127 4.127 4.273 -0.146 RESID 73 (L): CA 57.340 57.340 57.760 -0.420 RESID 73 (L): CB 41.020 41.020 41.948 -0.928 RESID 73 (L): H 8.033 8.033 7.755 0.278 RESID 74 (K): N 120.309 120.309 118.911 1.398 RESID 74 (K): HA 3.759 3.759 4.144 -0.385 RESID 74 (K): CA 60.700 60.700 59.219 1.481 RESID 74 (K): CB 32.140 32.140 31.886 0.254 RESID 74 (K): H 8.750 8.750 7.949 0.801 RESID 75 (E): N 118.296 118.296 120.034 -1.738 RESID 75 (E): HA 4.098 4.098 4.113 -0.015 RESID 75 (E): CA 59.330 59.330 58.925 0.405 RESID 75 (E): CB 29.500 29.500 29.443 0.057 RESID 75 (E): H 7.274 7.274 7.929 -0.655 RESID 76 (E): N 120.788 120.788 119.643 1.145 RESID 76 (E): HA 4.152 4.152 4.073 0.079 RESID 76 (E): CA 59.082 59.082 58.443 0.639 RESID 76 (E): CB 29.235 29.235 29.228 0.007 RESID 76 (E): H 7.756 7.756 7.771 -0.015 RESID 77 (Y): N 121.399 121.399 122.460 -1.061 RESID 77 (Y): HA 4.210 4.210 4.099 0.111 RESID 77 (Y): CA 61.704 61.704 60.469 1.235 RESID 77 (Y): CB 38.889 38.889 38.300 0.589 RESID 77 (Y): H 9.401 9.401 7.844 1.557 RESID 78 (Q): N 118.068 118.068 117.204 0.864 RESID 78 (Q): HA 3.784 3.784 3.692 0.092 RESID 78 (Q): CA 58.915 58.915 58.648 0.267 RESID 78 (Q): CB 27.880 27.880 28.474 -0.594 RESID 78 (Q): H 8.169 8.169 7.813 0.356 RESID 79 (R): N 118.446 118.446 121.017 -2.571 RESID 79 (R): HA 4.045 4.045 4.048 -0.003 RESID 79 (R): CA 59.310 59.310 59.438 -0.128 RESID 79 (R): CB 30.220 30.220 30.332 -0.112 RESID 79 (R): H 7.814 7.814 7.749 0.065 RESID 80 (L): N 121.039 121.039 117.142 3.897 RESID 80 (L): HA 4.130 4.130 4.291 -0.161 RESID 80 (L): CA 57.689 57.689 57.476 0.213 RESID 80 (L): CB 41.670 41.670 42.001 -0.331 RESID 80 (L): H 7.989 7.989 8.288 -0.299 RESID 81 (R): N 117.498 117.498 119.102 -1.604 RESID 81 (R): HA 3.717 3.717 4.069 -0.352 RESID 81 (R): CA 59.030 59.030 58.782 0.248 RESID 81 (R): CB 29.500 29.500 30.000 -0.500 RESID 81 (R): H 8.241 8.241 7.763 0.478 RESID 82 (E): N 117.300 117.300 119.341 -2.041 RESID 82 (E): HA 4.060 4.060 4.016 0.044 RESID 82 (E): CA 58.205 58.205 58.862 -0.657 RESID 82 (E): CB 29.539 29.539 28.644 0.895 RESID 82 (E): H 7.671 7.671 8.456 -0.785 RESID 83 (Q): N 117.205 117.205 119.215 -2.010 RESID 83 (Q): HA 4.192 4.192 4.173 0.019 RESID 83 (Q): CA 56.940 56.940 57.929 -0.990 RESID 83 (Q): CB 29.110 29.110 28.646 0.464 RESID 83 (Q): H 7.745 7.745 7.729 0.016 RESID 84 (L): N 120.465 120.465 116.620 3.845 RESID 84 (L): HA 4.301 4.301 4.535 -0.234 RESID 84 (L): CA 55.180 55.180 54.546 0.634 RESID 84 (L): CB 42.190 42.190 42.166 0.024 RESID 84 (L): H 7.500 7.500 7.616 -0.116 RESID 85 (K): N 126.524 126.524 117.224 9.300 RESID 85 (K): HA 4.063 4.063 4.357 -0.294 RESID 85 (K): CA 57.499 57.499 56.280 1.219 RESID 85 (K): CB 33.640 33.640 33.817 -0.177 RESID 85 (K): H 7.525 7.525 7.553 -0.028 N HA C CA CB H RESID 9 (K): 0.930 0.105 ----- -0.525 2.156 -0.054 RESID 10 (T): -0.357 -0.062 ----- 0.471 0.603 0.546 RESID 11 (R): 3.107 -0.134 ----- 0.449 -0.878 -0.051 RESID 12 (V): 3.709 -0.086 ----- 0.886 -0.667 -0.187 RESID 13 (S): -0.632 -0.151 ----- -0.561 -0.502 -0.006 RESID 14 (V): 0.892 -0.079 ----- -3.012 0.498 -0.051 RESID 15 (R): 0.369 0.252 ----- -0.548 0.442 -0.063 RESID 16 (I): -1.052 -0.545 ----- 0.732 1.057 -0.026 RESID 17 (Y): 7.733 -0.297 ----- 0.437 2.219 0.389 RESID 18 (G): -2.223 ----- ----- 0.733 ----- 0.065 RESID 19 (Q): -1.967 0.000 ----- 0.001 1.414 -0.050 RESID 20 (D): 0.627 0.154 ----- 1.248 0.779 0.031 RESID 21 (Y): -0.401 -0.224 ----- 1.339 -1.098 0.241 RESID 22 (T): 0.502 -1.057 ----- 1.710 -0.918 0.351 RESID 23 (I): 7.172 -0.483 ----- 0.130 -4.185 0.315 RESID 24 (V): 4.588 0.684 ----- -2.984 1.945 -0.080 RESID 25 (G): -2.248 ----- ----- 0.300 ----- 0.218 RESID 26 (A): -1.700 0.010 ----- -0.035 0.157 0.664 RESID 27 (E): -1.573 0.222 ----- -2.132 1.028 -0.201 RESID 28 (S): 3.304 -0.130 ----- 0.540 ----- 0.952 RESID 29 (P): ----- -0.241 ----- 0.725 -0.270 ----- RESID 30 (A): -3.040 -0.221 ----- 0.977 -0.359 0.294 RESID 31 (H): -0.650 -0.017 ----- 1.059 -0.291 0.019 RESID 32 (I): 1.621 -0.260 ----- -0.844 -1.329 -0.486 RESID 33 (R): -0.945 -0.259 ----- 1.982 -0.020 0.860 RESID 34 (L): 5.050 -0.350 ----- -0.086 0.612 -0.061 RESID 35 (V): 0.177 -0.272 ----- -0.855 0.161 0.729 RESID 36 (A): 0.234 -0.308 ----- 0.331 0.212 1.196 RESID 37 (A): -2.059 0.241 ----- -0.002 -0.467 -0.012 RESID 38 (F): 0.739 0.217 ----- -0.339 -0.149 -0.350 RESID 39 (V): 1.199 -0.264 ----- 1.182 1.401 0.731 RESID 40 (D): -0.607 0.029 ----- 0.247 2.439 0.598 RESID 41 (D): 0.401 0.128 ----- 0.611 -0.562 0.539 RESID 42 (K): -0.100 0.046 ----- -0.698 -0.528 0.190 RESID 43 (M): 0.626 -0.174 ----- -3.520 1.399 0.587 RESID 44 (H): -4.342 0.009 ----- 0.999 -2.525 0.015 RESID 45 (E): 4.342 -0.016 ----- 0.982 0.159 -0.143 RESID 46 (F): -2.694 -0.226 ----- 3.055 -0.675 0.479 RESID 47 (S): 1.287 -0.026 ----- -0.578 0.526 0.393 RESID 48 (E): -0.450 -0.083 ----- 0.543 -0.118 0.145 RESID 49 (K): -1.386 0.089 ----- 1.484 0.866 0.030 RESID 50 (Q): 1.815 0.316 ----- -0.140 3.156 0.493 RESID 51 (P): ----- 0.416 ----- -1.413 0.577 ----- RESID 52 (M): -1.502 -0.101 ----- 0.763 -2.210 0.618 RESID 53 (L): 3.172 0.205 ----- 0.156 1.504 -0.179 RESID 54 (D): 2.790 -0.089 ----- -0.910 -1.613 0.125 RESID 55 (V): -5.884 0.245 ----- -4.208 0.280 -0.065 RESID 56 (P): ----- -0.159 ----- 0.548 -0.036 ----- RESID 57 (K): -2.540 0.063 ----- 1.301 2.167 -0.666 RESID 58 (L): -2.083 -0.431 ----- 0.030 1.276 0.503 RESID 59 (A): 0.702 -0.235 ----- 0.216 0.719 0.636 RESID 60 (V): 2.252 -0.497 ----- 1.809 -0.025 0.078 RESID 61 (L): -1.238 -0.709 ----- 0.708 -1.144 0.424 RESID 62 (T): 1.507 0.435 ----- 0.881 0.102 0.110 RESID 63 (A): -0.201 -0.392 ----- 1.084 -0.984 0.431 RESID 64 (V): -1.745 -0.298 ----- 1.099 -0.425 0.792 RESID 65 (Q): 0.297 0.125 ----- -0.136 0.065 0.597 RESID 66 (I): -1.657 -0.136 ----- 0.301 ----- 0.818 RESID 67 (A): -0.302 0.002 ----- -0.064 1.553 0.767 RESID 68 (S): -2.323 0.092 ----- -1.094 0.315 0.206 RESID 69 (E): -3.463 -0.041 ----- 0.285 -0.597 -0.275 RESID 70 (Y): 1.171 -0.198 ----- 0.315 -0.123 0.973 RESID 71 (L): -1.458 -0.375 ----- 0.092 -1.358 0.133 RESID 72 (K): 2.068 -0.319 ----- 1.336 0.596 0.327 RESID 73 (L): 0.800 -0.146 ----- -0.420 -0.928 0.278 RESID 74 (K): 1.398 -0.385 ----- 1.481 0.254 0.801 RESID 75 (E): -1.738 -0.015 ----- 0.405 0.057 -0.655 RESID 76 (E): 1.145 0.079 ----- 0.639 0.007 -0.015 RESID 77 (Y): -1.061 0.111 ----- 1.235 0.589 1.557 RESID 78 (Q): 0.864 0.092 ----- 0.267 -0.594 0.356 RESID 79 (R): -2.571 -0.003 ----- -0.128 -0.112 0.065 RESID 80 (L): 3.897 -0.161 ----- 0.213 -0.331 -0.299 RESID 81 (R): -1.604 -0.352 ----- 0.248 -0.500 0.478 RESID 82 (E): -2.041 0.044 ----- -0.657 0.895 -0.785 RESID 83 (Q): -2.010 0.019 ----- -0.990 0.464 0.016 RESID 84 (L): 3.845 -0.234 ----- 0.634 0.024 -0.116 RESID 85 (K): 9.300 -0.294 ----- 1.219 -0.177 -0.028 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 74 Average Difference: -0.294 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 80 Average Difference: 0.082 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 78 Average Difference: -0.188 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 74 Average Difference: -0.094 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 74 Average Difference: -0.233 +/- 0.431 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.684 -0.288 RESID 8 (P): CA 63.046 63.046 62.120 0.926 RESID 8 (P): CB 32.151 32.151 32.558 -0.407 RESID 9 (K): N 121.282 121.282 120.285 0.997 RESID 9 (K): HA 4.373 4.373 4.309 0.064 RESID 9 (K): CA 56.140 56.140 56.219 -0.079 RESID 9 (K): CB 33.680 33.680 31.424 2.256 RESID 9 (K): H 8.363 8.363 8.360 0.003 RESID 10 (T): N 117.787 117.787 118.954 -1.167 RESID 10 (T): HA 4.357 4.357 4.297 0.060 RESID 10 (T): CA 61.620 61.620 61.753 -0.133 RESID 10 (T): CB 70.393 70.393 70.097 0.296 RESID 10 (T): H 8.675 8.675 8.286 0.389 RESID 11 (R): N 123.980 123.980 122.707 1.273 RESID 11 (R): HA 5.043 5.043 5.047 -0.004 RESID 11 (R): CA 55.142 55.142 55.158 -0.016 RESID 11 (R): CB 32.130 32.130 32.832 -0.702 RESID 11 (R): H 8.322 8.322 8.438 -0.116 RESID 12 (V): N 124.311 124.311 120.549 3.762 RESID 12 (V): HA 4.410 4.410 4.482 -0.072 RESID 12 (V): CA 60.866 60.866 60.001 0.865 RESID 12 (V): CB 35.447 35.447 36.131 -0.684 RESID 12 (V): H 8.853 8.853 9.172 -0.319 RESID 13 (S): N 122.286 122.286 123.332 -1.046 RESID 13 (S): HA 5.435 5.435 5.413 0.022 RESID 13 (S): CA 57.199 57.199 57.466 -0.267 RESID 13 (S): CB 63.535 63.535 64.085 -0.550 RESID 13 (S): H 8.581 8.581 8.552 0.029 RESID 14 (V): N 119.340 119.340 120.811 -1.471 RESID 14 (V): HA 4.491 4.491 4.576 -0.085 RESID 14 (V): CA 56.271 56.271 58.996 -2.725 RESID 14 (V): CB 35.709 35.709 35.211 0.498 RESID 14 (V): H 9.154 9.154 8.954 0.200 RESID 15 (R): N 123.689 123.689 122.876 0.813 RESID 15 (R): HA 5.333 5.333 4.977 0.356 RESID 15 (R): CA 54.830 54.830 55.390 -0.560 RESID 15 (R): CB 31.780 31.780 31.686 0.094 RESID 15 (R): H 8.467 8.467 8.488 -0.021 RESID 16 (I): N 125.117 125.117 124.572 0.545 RESID 16 (I): HA 4.189 4.189 4.414 -0.225 RESID 16 (I): CA 61.240 61.240 60.940 0.300 RESID 16 (I): CB 41.680 41.680 40.635 1.045 RESID 16 (I): H 9.174 9.174 9.103 0.071 RESID 17 (Y): N 137.064 137.064 128.696 8.368 RESID 17 (Y): HA 3.836 3.836 4.110 -0.274 RESID 17 (Y): CA 59.876 59.876 59.782 0.094 RESID 17 (Y): CB 39.379 39.379 37.027 2.352 RESID 17 (Y): H 10.623 10.623 9.659 0.964 RESID 18 (G): N 102.991 102.991 103.689 -0.698 RESID 18 (G): CA 45.674 45.674 45.038 0.636 RESID 18 (G): H 8.604 8.604 8.558 0.046 RESID 19 (Q): N 119.104 119.104 121.931 -2.827 RESID 19 (Q): HA 4.566 4.566 4.404 0.162 RESID 19 (Q): CA 53.719 53.719 54.278 -0.559 RESID 19 (Q): CB 32.230 32.230 29.769 2.461 RESID 19 (Q): H 7.724 7.724 7.637 0.087 RESID 20 (D): N 121.913 121.913 121.081 0.832 RESID 20 (D): HA 5.340 5.340 5.102 0.238 RESID 20 (D): CA 54.370 54.370 52.853 1.517 RESID 20 (D): CB 42.600 42.600 42.107 0.493 RESID 20 (D): H 8.217 8.217 8.134 0.083 RESID 21 (Y): N 120.801 120.801 120.754 0.047 RESID 21 (Y): HA 4.538 4.538 4.824 -0.286 RESID 21 (Y): CA 57.640 57.640 56.129 1.511 RESID 21 (Y): CB 42.201 42.201 43.049 -0.848 RESID 21 (Y): H 9.330 9.330 9.003 0.327 RESID 22 (T): N 118.813 118.813 117.964 0.849 RESID 22 (T): HA 4.390 4.390 5.185 -0.795 RESID 22 (T): CA 63.230 63.230 61.506 1.724 RESID 22 (T): CB 69.380 69.380 69.223 0.157 RESID 22 (T): H 8.888 8.888 8.470 0.418 RESID 23 (I): N 129.291 129.291 121.933 7.358 RESID 23 (I): HA 4.268 4.268 4.777 -0.509 RESID 23 (I): CA 59.121 59.121 58.859 0.262 RESID 23 (I): CB 37.060 37.060 41.035 -3.975 RESID 23 (I): H 9.212 9.212 9.125 0.087 RESID 24 (V): N 127.112 127.112 120.541 6.571 RESID 24 (V): HA 5.073 5.073 4.054 1.019 RESID 24 (V): CA 60.246 60.246 62.163 -1.917 RESID 24 (V): CB 33.415 33.415 32.857 0.558 RESID 24 (V): H 8.345 8.345 8.315 0.030 RESID 25 (G): N 113.745 113.745 115.655 -1.910 RESID 25 (G): CA 45.920 45.920 44.828 1.092 RESID 25 (G): H 8.540 8.540 8.647 -0.107 RESID 26 (A): N 123.321 123.321 123.429 -0.108 RESID 26 (A): HA 4.644 4.644 4.507 0.137 RESID 26 (A): CA 51.639 51.639 51.922 -0.283 RESID 26 (A): CB 19.725 19.725 17.433 2.292 RESID 26 (A): H 8.593 8.593 8.287 0.306 RESID 27 (E): N 118.135 118.135 121.342 -3.207 RESID 27 (E): HA 4.302 4.302 4.443 -0.141 RESID 27 (E): CA 55.670 55.670 56.943 -1.273 RESID 27 (E): CB 30.724 30.724 30.687 0.037 RESID 27 (E): H 8.120 8.120 8.624 -0.504 RESID 28 (S): N 115.651 115.651 116.324 -0.673 RESID 28 (S): HA 4.700 4.700 4.832 -0.132 RESID 28 (S): CA 56.044 56.044 56.835 -0.791 RESID 28 (S): H 8.723 8.723 8.196 0.527 RESID 29 (P): HA 4.111 4.111 4.276 -0.165 RESID 29 (P): CA 65.792 65.792 65.297 0.495 RESID 29 (P): CB 31.750 31.750 32.143 -0.393 RESID 30 (A): N 117.252 117.252 118.565 -1.313 RESID 30 (A): HA 4.028 4.028 4.235 -0.207 RESID 30 (A): CA 55.258 55.258 53.989 1.269 RESID 30 (A): CB 18.240 18.240 18.430 -0.190 RESID 30 (A): H 7.994 7.994 8.060 -0.066 RESID 31 (H): N 119.161 119.161 119.572 -0.411 RESID 31 (H): HA 4.278 4.278 4.373 -0.095 RESID 31 (H): CA 59.697 59.697 59.121 0.576 RESID 31 (H): CB 30.320 30.320 30.101 0.219 RESID 31 (H): H 7.902 7.902 8.162 -0.260 RESID 32 (I): N 118.000 118.000 114.350 3.650 RESID 32 (I): HA 3.478 3.478 4.018 -0.540 RESID 32 (I): CA 63.480 63.480 63.012 0.468 RESID 32 (I): CB 36.290 36.290 37.306 -1.016 RESID 32 (I): H 8.092 8.092 8.207 -0.115 RESID 33 (R): N 118.612 118.612 119.057 -0.445 RESID 33 (R): HA 3.911 3.911 4.263 -0.352 RESID 33 (R): CA 60.741 60.741 57.723 3.018 RESID 33 (R): CB 29.839 29.839 30.032 -0.193 RESID 33 (R): H 8.436 8.436 7.699 0.737 RESID 34 (L): N 122.935 122.935 118.018 4.917 RESID 34 (L): HA 4.154 4.154 4.465 -0.311 RESID 34 (L): CA 57.400 57.400 57.245 0.155 RESID 34 (L): CB 41.998 41.998 41.240 0.758 RESID 34 (L): H 7.565 7.565 7.389 0.176 RESID 35 (V): N 121.579 121.579 121.433 0.146 RESID 35 (V): HA 3.333 3.333 3.539 -0.206 RESID 35 (V): CA 66.440 66.440 67.454 -1.014 RESID 35 (V): CB 31.149 31.149 30.860 0.289 RESID 35 (V): H 8.414 8.414 7.570 0.844 RESID 36 (A): N 121.368 121.368 121.210 0.158 RESID 36 (A): HA 3.794 3.794 4.083 -0.289 RESID 36 (A): CA 55.555 55.555 55.140 0.415 RESID 36 (A): CB 18.310 18.310 17.972 0.338 RESID 36 (A): H 8.791 8.791 8.081 0.710 RESID 37 (A): N 119.373 119.373 121.377 -2.004 RESID 37 (A): HA 4.305 4.305 4.043 0.262 RESID 37 (A): CA 54.825 54.825 54.879 -0.054 RESID 37 (A): CB 18.020 18.020 18.506 -0.486 RESID 37 (A): H 7.648 7.648 7.883 -0.235 RESID 38 (F): N 120.906 120.906 119.944 0.962 RESID 38 (F): HA 4.449 4.449 4.208 0.241 RESID 38 (F): CA 61.148 61.148 60.942 0.206 RESID 38 (F): CB 39.350 39.350 39.326 0.024 RESID 38 (F): H 7.923 7.923 8.224 -0.301 RESID 39 (V): N 119.731 119.731 118.442 1.289 RESID 39 (V): HA 3.219 3.219 3.239 -0.020 RESID 39 (V): CA 67.520 67.520 65.937 1.583 RESID 39 (V): CB 32.059 32.059 30.677 1.382 RESID 39 (V): H 8.482 8.482 7.703 0.779 RESID 40 (D): N 120.200 120.200 120.386 -0.186 RESID 40 (D): HA 4.449 4.449 4.405 0.044 RESID 40 (D): CA 58.600 58.600 57.893 0.707 RESID 40 (D): CB 43.300 43.300 41.071 2.229 RESID 40 (D): H 8.851 8.851 8.440 0.411 RESID 41 (D): N 120.967 120.967 119.752 1.215 RESID 41 (D): HA 4.532 4.532 4.533 -0.001 RESID 41 (D): CA 57.860 57.860 56.882 0.978 RESID 41 (D): CB 40.560 40.560 41.144 -0.584 RESID 41 (D): H 8.743 8.743 7.952 0.791 RESID 42 (K): N 120.600 120.600 120.167 0.433 RESID 42 (K): HA 3.967 3.967 4.014 -0.047 RESID 42 (K): CA 57.880 57.880 58.861 -0.981 RESID 42 (K): CB 31.440 31.440 32.202 -0.762 RESID 42 (K): H 7.990 7.990 7.659 0.331 RESID 43 (M): N 119.600 119.600 117.522 2.078 RESID 43 (M): HA 3.957 3.957 4.294 -0.337 RESID 43 (M): CA 55.600 55.600 58.933 -3.333 RESID 43 (M): CB 33.950 33.950 32.611 1.339 RESID 43 (M): H 8.844 8.844 8.014 0.830 RESID 44 (H): N 115.981 115.981 119.216 -3.235 RESID 44 (H): HA 4.408 4.408 4.386 0.022 RESID 44 (H): CA 61.250 61.250 60.715 0.535 RESID 44 (H): CB 28.045 28.045 29.980 -1.935 RESID 44 (H): H 8.296 8.296 7.647 0.649 RESID 45 (E): N 122.501 122.501 118.471 4.030 RESID 45 (E): HA 4.034 4.034 4.048 -0.014 RESID 45 (E): CA 59.580 59.580 58.911 0.669 RESID 45 (E): CB 29.533 29.533 28.864 0.669 RESID 45 (E): H 8.399 8.399 7.745 0.654 RESID 46 (F): N 118.451 118.451 119.601 -1.150 RESID 46 (F): HA 4.183 4.183 4.360 -0.177 RESID 46 (F): CA 61.689 61.689 60.807 0.882 RESID 46 (F): CB 38.979 38.979 38.808 0.171 RESID 46 (F): H 8.320 8.320 7.485 0.835 RESID 47 (S): N 114.878 114.878 113.922 0.956 RESID 47 (S): HA 4.111 4.111 4.223 -0.112 RESID 47 (S): CA 60.281 60.281 61.385 -1.104 RESID 47 (S): CB 63.321 63.321 62.870 0.452 RESID 47 (S): H 8.278 8.278 7.977 0.301 RESID 48 (E): N 118.579 118.579 118.944 -0.365 RESID 48 (E): HA 4.059 4.059 4.251 -0.192 RESID 48 (E): CA 58.641 58.641 58.021 0.620 RESID 48 (E): CB 29.720 29.720 29.892 -0.172 RESID 48 (E): H 7.651 7.651 7.701 -0.050 RESID 49 (K): N 116.048 116.048 117.552 -1.504 RESID 49 (K): HA 4.211 4.211 4.258 -0.047 RESID 49 (K): CA 57.580 57.580 56.374 1.206 RESID 49 (K): CB 33.450 33.450 32.991 0.459 RESID 49 (K): H 7.281 7.281 7.468 -0.187 RESID 50 (Q): N 117.953 117.953 116.433 1.520 RESID 50 (Q): HA 4.249 4.249 4.123 0.126 RESID 50 (Q): CA 55.610 55.610 55.787 -0.177 RESID 50 (Q): CB 30.050 30.050 26.974 3.076 RESID 50 (Q): H 7.930 7.930 7.781 0.149 RESID 51 (P): HA 4.597 4.597 4.340 0.257 RESID 51 (P): CA 63.600 63.600 64.903 -1.303 RESID 51 (P): CB 32.522 32.522 32.094 0.428 RESID 52 (M): N 115.230 115.230 116.659 -1.429 RESID 52 (M): HA 4.513 4.513 4.555 -0.042 RESID 52 (M): CA 55.505 55.505 54.674 0.831 RESID 52 (M): CB 30.920 30.920 32.961 -2.041 RESID 52 (M): H 8.558 8.558 8.022 0.536 RESID 53 (L): N 120.540 120.540 118.223 2.317 RESID 53 (L): HA 4.252 4.252 3.958 0.294 RESID 53 (L): CA 55.690 55.690 55.452 0.238 RESID 53 (L): CB 42.728 42.728 41.387 1.341 RESID 53 (L): H 7.557 7.557 7.930 -0.373 RESID 54 (D): N 121.294 121.294 118.177 3.117 RESID 54 (D): HA 4.640 4.640 4.746 -0.106 RESID 54 (D): CA 52.280 52.280 52.961 -0.681 RESID 54 (D): CB 41.330 41.330 43.113 -1.783 RESID 54 (D): H 7.941 7.941 7.764 0.177 RESID 55 (V): N 118.701 118.701 123.927 -5.226 RESID 55 (V): HA 4.277 4.277 3.832 0.445 RESID 55 (V): CA 62.510 62.510 66.821 -4.311 RESID 55 (V): CB 29.900 29.900 29.479 0.421 RESID 55 (V): H 8.444 8.444 8.496 -0.052 RESID 56 (P): HA 3.981 3.981 4.215 -0.234 RESID 56 (P): CA 66.840 66.840 65.919 0.921 RESID 56 (P): CB 30.875 30.875 30.978 -0.103 RESID 57 (K): N 114.335 114.335 116.558 -2.223 RESID 57 (K): HA 4.213 4.213 4.144 0.069 RESID 57 (K): CA 60.027 60.027 58.424 1.603 RESID 57 (K): CB 33.700 33.700 31.652 2.048 RESID 57 (K): H 7.224 7.224 8.423 -1.199 RESID 58 (L): N 119.010 119.010 120.509 -1.499 RESID 58 (L): HA 3.714 3.714 4.059 -0.345 RESID 58 (L): CA 57.900 57.900 57.193 0.707 RESID 58 (L): CB 42.966 42.966 41.799 1.167 RESID 58 (L): H 8.369 8.369 7.648 0.721 RESID 59 (A): N 122.559 122.559 122.447 0.112 RESID 59 (A): HA 3.720 3.720 4.038 -0.318 RESID 59 (A): CA 55.510 55.510 54.897 0.613 RESID 59 (A): CB 19.020 19.020 18.321 0.699 RESID 59 (A): H 8.686 8.686 8.003 0.683 RESID 60 (V): N 118.664 118.664 118.188 0.476 RESID 60 (V): HA 3.251 3.251 3.827 -0.576 RESID 60 (V): CA 67.397 67.397 65.033 2.364 RESID 60 (V): CB 31.340 31.340 31.437 -0.097 RESID 60 (V): H 7.777 7.777 7.554 0.223 RESID 61 (L): N 118.415 118.415 120.694 -2.279 RESID 61 (L): HA 3.553 3.553 3.941 -0.388 RESID 61 (L): CA 58.150 58.150 57.898 0.252 RESID 61 (L): CB 40.340 40.340 41.693 -1.353 RESID 61 (L): H 8.328 8.328 7.309 1.019 RESID 62 (T): N 117.416 117.416 113.102 4.314 RESID 62 (T): HA 4.130 4.130 3.738 0.392 RESID 62 (T): CA 67.220 67.220 65.744 1.476 RESID 62 (T): CB 68.364 68.364 68.297 0.067 RESID 62 (T): H 7.787 7.787 7.694 0.093 RESID 63 (A): N 124.319 124.319 124.906 -0.587 RESID 63 (A): HA 3.746 3.746 4.038 -0.292 RESID 63 (A): CA 56.243 56.243 55.060 1.183 RESID 63 (A): CB 17.121 17.121 18.016 -0.895 RESID 63 (A): H 8.175 8.175 7.473 0.702 RESID 64 (V): N 116.756 116.756 118.431 -1.675 RESID 64 (V): HA 3.324 3.324 3.590 -0.266 RESID 64 (V): CA 66.543 66.543 65.710 0.833 RESID 64 (V): CB 31.340 31.340 31.767 -0.427 RESID 64 (V): H 8.422 8.422 7.666 0.756 RESID 65 (Q): N 120.091 120.091 119.939 0.152 RESID 65 (Q): HA 4.015 4.015 4.054 -0.039 RESID 65 (Q): CA 59.290 59.290 59.144 0.146 RESID 65 (Q): CB 28.450 28.450 28.626 -0.176 RESID 65 (Q): H 7.924 7.924 7.466 0.458 RESID 66 (I): N 118.358 118.358 120.127 -1.769 RESID 66 (I): HA 3.526 3.526 3.796 -0.270 RESID 66 (I): CA 65.305 65.305 65.398 -0.093 RESID 66 (I): H 8.441 8.441 8.526 -0.085 RESID 67 (A): N 121.518 121.518 122.241 -0.723 RESID 67 (A): HA 4.025 4.025 3.949 0.076 RESID 67 (A): CA 55.501 55.501 55.682 -0.181 RESID 67 (A): CB 19.668 19.668 18.007 1.661 RESID 67 (A): H 8.947 8.947 8.217 0.730 RESID 68 (S): N 112.523 112.523 114.637 -2.114 RESID 68 (S): HA 4.174 4.174 4.118 0.056 RESID 68 (S): CA 61.429 61.429 62.828 -1.399 RESID 68 (S): CB 63.011 63.011 62.930 0.081 RESID 68 (S): H 8.492 8.492 8.142 0.350 RESID 69 (E): N 117.397 117.397 121.970 -4.573 RESID 69 (E): HA 3.998 3.998 4.093 -0.095 RESID 69 (E): CA 59.181 59.181 59.578 -0.397 RESID 69 (E): CB 28.760 28.760 30.118 -1.358 RESID 69 (E): H 7.579 7.579 8.183 -0.604 RESID 70 (Y): N 120.853 120.853 117.839 3.014 RESID 70 (Y): HA 4.352 4.352 4.443 -0.091 RESID 70 (Y): CA 60.530 60.530 60.239 0.291 RESID 70 (Y): CB 38.480 38.480 38.593 -0.113 RESID 70 (Y): H 8.635 8.635 8.302 0.333 RESID 71 (L): N 119.400 119.400 120.790 -1.390 RESID 71 (L): HA 3.554 3.554 3.952 -0.398 RESID 71 (L): CA 58.368 58.368 58.179 0.189 RESID 71 (L): CB 40.564 40.564 42.052 -1.488 RESID 71 (L): H 8.836 8.836 8.554 0.282 RESID 72 (K): N 119.127 119.127 116.403 2.724 RESID 72 (K): HA 4.095 4.095 4.589 -0.494 RESID 72 (K): CA 59.780 59.780 58.136 1.644 RESID 72 (K): CB 32.640 32.640 32.213 0.427 RESID 72 (K): H 7.957 7.957 7.789 0.168 RESID 73 (L): N 122.487 122.487 121.677 0.810 RESID 73 (L): HA 4.127 4.127 4.312 -0.185 RESID 73 (L): CA 57.340 57.340 57.163 0.177 RESID 73 (L): CB 41.020 41.020 42.699 -1.679 RESID 73 (L): H 8.033 8.033 7.575 0.458 RESID 74 (K): N 120.309 120.309 118.817 1.492 RESID 74 (K): HA 3.759 3.759 4.122 -0.363 RESID 74 (K): CA 60.700 60.700 59.134 1.566 RESID 74 (K): CB 32.140 32.140 31.978 0.162 RESID 74 (K): H 8.750 8.750 8.110 0.640 RESID 75 (E): N 118.296 118.296 118.828 -0.532 RESID 75 (E): HA 4.098 4.098 4.165 -0.067 RESID 75 (E): CA 59.330 59.330 58.723 0.607 RESID 75 (E): CB 29.500 29.500 29.492 0.007 RESID 75 (E): H 7.274 7.274 7.867 -0.593 RESID 76 (E): N 120.788 120.788 119.569 1.219 RESID 76 (E): HA 4.152 4.152 4.034 0.118 RESID 76 (E): CA 59.082 59.082 58.586 0.496 RESID 76 (E): CB 29.235 29.235 29.146 0.089 RESID 76 (E): H 7.756 7.756 7.917 -0.161 RESID 77 (Y): N 121.399 121.399 121.505 -0.106 RESID 77 (Y): HA 4.210 4.210 4.101 0.109 RESID 77 (Y): CA 61.704 61.704 60.832 0.872 RESID 77 (Y): CB 38.889 38.889 38.246 0.643 RESID 77 (Y): H 9.401 9.401 7.738 1.663 RESID 78 (Q): N 118.068 118.068 117.283 0.785 RESID 78 (Q): HA 3.784 3.784 3.727 0.057 RESID 78 (Q): CA 58.915 58.915 58.725 0.190 RESID 78 (Q): CB 27.880 27.880 28.203 -0.323 RESID 78 (Q): H 8.169 8.169 7.670 0.499 RESID 79 (R): N 118.446 118.446 120.455 -2.009 RESID 79 (R): HA 4.045 4.045 4.335 -0.290 RESID 79 (R): CA 59.310 59.310 58.380 0.930 RESID 79 (R): CB 30.220 30.220 29.908 0.312 RESID 79 (R): H 7.814 7.814 7.577 0.237 RESID 80 (L): N 121.039 121.039 116.625 4.414 RESID 80 (L): HA 4.130 4.130 4.233 -0.103 RESID 80 (L): CA 57.689 57.689 57.785 -0.096 RESID 80 (L): CB 41.670 41.670 41.344 0.326 RESID 80 (L): H 7.989 7.989 7.643 0.346 RESID 81 (R): N 117.498 117.498 118.609 -1.111 RESID 81 (R): HA 3.717 3.717 3.992 -0.275 RESID 81 (R): CA 59.030 59.030 58.814 0.216 RESID 81 (R): CB 29.500 29.500 30.260 -0.760 RESID 81 (R): H 8.241 8.241 7.318 0.923 RESID 82 (E): N 117.300 117.300 118.149 -0.849 RESID 82 (E): HA 4.060 4.060 4.039 0.021 RESID 82 (E): CA 58.205 58.205 58.605 -0.400 RESID 82 (E): CB 29.539 29.539 29.211 0.328 RESID 82 (E): H 7.671 7.671 8.199 -0.528 RESID 83 (Q): N 117.205 117.205 118.923 -1.718 RESID 83 (Q): HA 4.192 4.192 4.115 0.077 RESID 83 (Q): CA 56.940 56.940 58.260 -1.320 RESID 83 (Q): CB 29.110 29.110 28.920 0.190 RESID 83 (Q): H 7.745 7.745 7.714 0.031 RESID 84 (L): N 120.465 120.465 117.367 3.098 RESID 84 (L): HA 4.301 4.301 4.312 -0.011 RESID 84 (L): CA 55.180 55.180 55.741 -0.561 RESID 84 (L): CB 42.190 42.190 42.138 0.052 RESID 84 (L): H 7.500 7.500 7.401 0.099 RESID 85 (K): N 126.524 126.524 119.213 7.311 RESID 85 (K): HA 4.063 4.063 4.291 -0.228 RESID 85 (K): CA 57.499 57.499 57.149 0.350 RESID 85 (K): CB 33.640 33.640 33.445 0.195 RESID 85 (K): H 7.525 7.525 7.531 -0.006 N HA C CA CB H RESID 9 (K): 0.997 0.064 ----- -0.079 2.256 0.003 RESID 10 (T): -1.167 0.060 ----- -0.133 0.296 0.389 RESID 11 (R): 1.273 -0.004 ----- -0.016 -0.702 -0.116 RESID 12 (V): 3.762 -0.072 ----- 0.865 -0.684 -0.319 RESID 13 (S): -1.046 0.022 ----- -0.267 -0.550 0.029 RESID 14 (V): -1.471 -0.085 ----- -2.725 0.498 0.200 RESID 15 (R): 0.813 0.356 ----- -0.560 0.094 -0.021 RESID 16 (I): 0.545 -0.225 ----- 0.300 1.045 0.071 RESID 17 (Y): 8.368 -0.274 ----- 0.094 2.352 0.964 RESID 18 (G): -0.698 ----- ----- 0.636 ----- 0.046 RESID 19 (Q): -2.827 0.162 ----- -0.559 2.461 0.087 RESID 20 (D): 0.832 0.238 ----- 1.517 0.493 0.083 RESID 21 (Y): 0.047 -0.286 ----- 1.511 -0.848 0.327 RESID 22 (T): 0.849 -0.795 ----- 1.724 0.157 0.418 RESID 23 (I): 7.358 -0.509 ----- 0.262 -3.975 0.087 RESID 24 (V): 6.571 1.019 ----- -1.917 0.558 0.030 RESID 25 (G): -1.910 ----- ----- 1.092 ----- -0.107 RESID 26 (A): -0.108 0.137 ----- -0.283 2.292 0.306 RESID 27 (E): -3.207 -0.141 ----- -1.273 0.037 -0.504 RESID 28 (S): -0.673 -0.132 ----- -0.791 ----- 0.527 RESID 29 (P): ----- -0.165 ----- 0.495 -0.393 ----- RESID 30 (A): -1.313 -0.207 ----- 1.269 -0.190 -0.066 RESID 31 (H): -0.411 -0.095 ----- 0.576 0.219 -0.260 RESID 32 (I): 3.650 -0.540 ----- 0.468 -1.016 -0.115 RESID 33 (R): -0.445 -0.352 ----- 3.018 -0.193 0.737 RESID 34 (L): 4.917 -0.311 ----- 0.155 0.758 0.176 RESID 35 (V): 0.146 -0.206 ----- -1.014 0.289 0.844 RESID 36 (A): 0.158 -0.289 ----- 0.415 0.338 0.710 RESID 37 (A): -2.004 0.262 ----- -0.054 -0.486 -0.235 RESID 38 (F): 0.962 0.241 ----- 0.206 0.024 -0.301 RESID 39 (V): 1.289 -0.020 ----- 1.583 1.382 0.779 RESID 40 (D): -0.186 0.044 ----- 0.707 2.229 0.411 RESID 41 (D): 1.215 -0.001 ----- 0.978 -0.584 0.791 RESID 42 (K): 0.433 -0.047 ----- -0.981 -0.762 0.331 RESID 43 (M): 2.078 -0.337 ----- -3.333 1.339 0.830 RESID 44 (H): -3.235 0.022 ----- 0.535 -1.935 0.649 RESID 45 (E): 4.030 -0.014 ----- 0.669 0.669 0.654 RESID 46 (F): -1.150 -0.177 ----- 0.882 0.171 0.835 RESID 47 (S): 0.956 -0.112 ----- -1.104 0.452 0.301 RESID 48 (E): -0.365 -0.192 ----- 0.620 -0.172 -0.050 RESID 49 (K): -1.504 -0.047 ----- 1.206 0.459 -0.187 RESID 50 (Q): 1.520 0.126 ----- -0.177 3.076 0.149 RESID 51 (P): ----- 0.257 ----- -1.303 0.428 ----- RESID 52 (M): -1.429 -0.042 ----- 0.831 -2.041 0.536 RESID 53 (L): 2.317 0.294 ----- 0.238 1.341 -0.373 RESID 54 (D): 3.117 -0.106 ----- -0.681 -1.783 0.177 RESID 55 (V): -5.226 0.445 ----- -4.311 0.421 -0.052 RESID 56 (P): ----- -0.234 ----- 0.921 -0.103 ----- RESID 57 (K): -2.223 0.069 ----- 1.603 2.048 -1.199 RESID 58 (L): -1.499 -0.345 ----- 0.707 1.167 0.721 RESID 59 (A): 0.112 -0.318 ----- 0.613 0.699 0.683 RESID 60 (V): 0.476 -0.576 ----- 2.364 -0.097 0.223 RESID 61 (L): -2.279 -0.388 ----- 0.252 -1.353 1.019 RESID 62 (T): 4.314 0.392 ----- 1.476 0.067 0.093 RESID 63 (A): -0.587 -0.292 ----- 1.183 -0.895 0.702 RESID 64 (V): -1.675 -0.266 ----- 0.833 -0.427 0.756 RESID 65 (Q): 0.152 -0.039 ----- 0.146 -0.176 0.458 RESID 66 (I): -1.769 -0.270 ----- -0.093 ----- -0.085 RESID 67 (A): -0.723 0.076 ----- -0.181 1.661 0.730 RESID 68 (S): -2.114 0.056 ----- -1.399 0.081 0.350 RESID 69 (E): -4.573 -0.095 ----- -0.397 -1.358 -0.604 RESID 70 (Y): 3.014 -0.091 ----- 0.291 -0.113 0.333 RESID 71 (L): -1.390 -0.398 ----- 0.189 -1.488 0.282 RESID 72 (K): 2.724 -0.494 ----- 1.644 0.427 0.168 RESID 73 (L): 0.810 -0.185 ----- 0.177 -1.679 0.458 RESID 74 (K): 1.492 -0.363 ----- 1.566 0.162 0.640 RESID 75 (E): -0.532 -0.067 ----- 0.607 0.007 -0.593 RESID 76 (E): 1.219 0.118 ----- 0.496 0.089 -0.161 RESID 77 (Y): -0.106 0.109 ----- 0.872 0.643 1.663 RESID 78 (Q): 0.785 0.057 ----- 0.190 -0.323 0.499 RESID 79 (R): -2.009 -0.290 ----- 0.930 0.312 0.237 RESID 80 (L): 4.414 -0.103 ----- -0.096 0.326 0.346 RESID 81 (R): -1.111 -0.275 ----- 0.216 -0.760 0.923 RESID 82 (E): -0.849 0.021 ----- -0.400 0.328 -0.528 RESID 83 (Q): -1.718 0.077 ----- -1.320 0.190 0.031 RESID 84 (L): 3.098 -0.011 ----- -0.561 0.052 0.099 RESID 85 (K): 7.311 -0.228 ----- 0.350 0.195 -0.006 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 74 Average Difference: -0.440 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 80 Average Difference: 0.077 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 78 Average Difference: -0.197 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 74 Average Difference: -0.123 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 74 Average Difference: -0.243 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.590 -0.194 RESID 8 (P): CA 63.046 63.046 62.198 0.848 RESID 8 (P): CB 32.151 32.151 32.225 -0.074 RESID 9 (K): N 121.282 121.282 119.908 1.374 RESID 9 (K): HA 4.373 4.373 4.148 0.225 RESID 9 (K): CA 56.140 56.140 56.884 -0.744 RESID 9 (K): CB 33.680 33.680 31.696 1.984 RESID 9 (K): H 8.363 8.363 8.223 0.140 RESID 10 (T): N 117.787 117.787 117.267 0.520 RESID 10 (T): HA 4.357 4.357 4.352 0.005 RESID 10 (T): CA 61.620 61.620 61.420 0.200 RESID 10 (T): CB 70.393 70.393 70.089 0.304 RESID 10 (T): H 8.675 8.675 8.424 0.251 RESID 11 (R): N 123.980 123.980 124.266 -0.286 RESID 11 (R): HA 5.043 5.043 5.199 -0.156 RESID 11 (R): CA 55.142 55.142 55.099 0.043 RESID 11 (R): CB 32.130 32.130 32.121 0.009 RESID 11 (R): H 8.322 8.322 8.487 -0.165 RESID 12 (V): N 124.311 124.311 124.076 0.235 RESID 12 (V): HA 4.410 4.410 4.533 -0.123 RESID 12 (V): CA 60.866 60.866 59.484 1.382 RESID 12 (V): CB 35.447 35.447 35.718 -0.271 RESID 12 (V): H 8.853 8.853 9.193 -0.340 RESID 13 (S): N 122.286 122.286 123.838 -1.552 RESID 13 (S): HA 5.435 5.435 5.343 0.092 RESID 13 (S): CA 57.199 57.199 57.621 -0.422 RESID 13 (S): CB 63.535 63.535 63.609 -0.074 RESID 13 (S): H 8.581 8.581 8.525 0.056 RESID 14 (V): N 119.340 119.340 120.467 -1.127 RESID 14 (V): HA 4.491 4.491 4.575 -0.084 RESID 14 (V): CA 56.271 56.271 59.325 -3.054 RESID 14 (V): CB 35.709 35.709 34.899 0.810 RESID 14 (V): H 9.154 9.154 9.066 0.088 RESID 15 (R): N 123.689 123.689 123.789 -0.100 RESID 15 (R): HA 5.333 5.333 5.479 -0.146 RESID 15 (R): CA 54.830 54.830 55.439 -0.609 RESID 15 (R): CB 31.780 31.780 31.660 0.120 RESID 15 (R): H 8.467 8.467 8.530 -0.063 RESID 16 (I): N 125.117 125.117 125.690 -0.573 RESID 16 (I): HA 4.189 4.189 4.527 -0.338 RESID 16 (I): CA 61.240 61.240 60.959 0.281 RESID 16 (I): CB 41.680 41.680 40.681 0.999 RESID 16 (I): H 9.174 9.174 9.335 -0.161 RESID 17 (Y): N 137.064 137.064 128.462 8.602 RESID 17 (Y): HA 3.836 3.836 4.154 -0.318 RESID 17 (Y): CA 59.876 59.876 59.705 0.171 RESID 17 (Y): CB 39.379 39.379 37.043 2.336 RESID 17 (Y): H 10.623 10.623 9.196 1.427 RESID 18 (G): N 102.991 102.991 103.389 -0.398 RESID 18 (G): CA 45.674 45.674 45.006 0.668 RESID 18 (G): H 8.604 8.604 8.532 0.072 RESID 19 (Q): N 119.104 119.104 121.050 -1.946 RESID 19 (Q): HA 4.566 4.566 4.507 0.059 RESID 19 (Q): CA 53.719 53.719 54.523 -0.804 RESID 19 (Q): CB 32.230 32.230 30.836 1.394 RESID 19 (Q): H 7.724 7.724 7.863 -0.139 RESID 20 (D): N 121.913 121.913 119.233 2.680 RESID 20 (D): HA 5.340 5.340 5.224 0.116 RESID 20 (D): CA 54.370 54.370 52.885 1.485 RESID 20 (D): CB 42.600 42.600 42.439 0.161 RESID 20 (D): H 8.217 8.217 8.180 0.037 RESID 21 (Y): N 120.801 120.801 122.259 -1.458 RESID 21 (Y): HA 4.538 4.538 4.725 -0.187 RESID 21 (Y): CA 57.640 57.640 56.950 0.690 RESID 21 (Y): CB 42.201 42.201 42.334 -0.133 RESID 21 (Y): H 9.330 9.330 9.184 0.146 RESID 22 (T): N 118.813 118.813 119.437 -0.624 RESID 22 (T): HA 4.390 4.390 4.915 -0.525 RESID 22 (T): CA 63.230 63.230 62.032 1.198 RESID 22 (T): CB 69.380 69.380 68.317 1.063 RESID 22 (T): H 8.888 8.888 8.556 0.333 RESID 23 (I): N 129.291 129.291 121.890 7.401 RESID 23 (I): HA 4.268 4.268 4.738 -0.470 RESID 23 (I): CA 59.121 59.121 58.809 0.312 RESID 23 (I): CB 37.060 37.060 41.258 -4.198 RESID 23 (I): H 9.212 9.212 9.135 0.077 RESID 24 (V): N 127.112 127.112 120.790 6.322 RESID 24 (V): HA 5.073 5.073 4.419 0.654 RESID 24 (V): CA 60.246 60.246 62.876 -2.630 RESID 24 (V): CB 33.415 33.415 31.302 2.113 RESID 24 (V): H 8.345 8.345 8.414 -0.069 RESID 25 (G): N 113.745 113.745 116.462 -2.717 RESID 25 (G): CA 45.920 45.920 44.630 1.290 RESID 25 (G): H 8.540 8.540 8.962 -0.422 RESID 26 (A): N 123.321 123.321 124.265 -0.944 RESID 26 (A): HA 4.644 4.644 4.417 0.227 RESID 26 (A): CA 51.639 51.639 52.446 -0.806 RESID 26 (A): CB 19.725 19.725 18.994 0.732 RESID 26 (A): H 8.593 8.593 8.179 0.414 RESID 27 (E): N 118.135 118.135 118.080 0.055 RESID 27 (E): HA 4.302 4.302 4.470 -0.168 RESID 27 (E): CA 55.670 55.670 54.741 0.929 RESID 27 (E): CB 30.724 30.724 31.320 -0.596 RESID 27 (E): H 8.120 8.120 7.697 0.423 RESID 28 (S): N 115.651 115.651 115.882 -0.231 RESID 28 (S): HA 4.700 4.700 4.681 0.019 RESID 28 (S): CA 56.044 56.044 57.203 -1.159 RESID 28 (S): H 8.723 8.723 8.620 0.103 RESID 29 (P): HA 4.111 4.111 4.253 -0.142 RESID 29 (P): CA 65.792 65.792 65.538 0.254 RESID 29 (P): CB 31.750 31.750 31.738 0.012 RESID 30 (A): N 117.252 117.252 117.962 -0.710 RESID 30 (A): HA 4.028 4.028 4.338 -0.310 RESID 30 (A): CA 55.258 55.258 53.821 1.437 RESID 30 (A): CB 18.240 18.240 18.217 0.023 RESID 30 (A): H 7.994 7.994 8.297 -0.303 RESID 31 (H): N 119.161 119.161 119.915 -0.754 RESID 31 (H): HA 4.278 4.278 4.430 -0.152 RESID 31 (H): CA 59.697 59.697 59.991 -0.294 RESID 31 (H): CB 30.320 30.320 30.865 -0.545 RESID 31 (H): H 7.902 7.902 7.489 0.413 RESID 32 (I): N 118.000 118.000 115.713 2.287 RESID 32 (I): HA 3.478 3.478 3.930 -0.452 RESID 32 (I): CA 63.480 63.480 64.488 -1.008 RESID 32 (I): CB 36.290 36.290 37.558 -1.268 RESID 32 (I): H 8.092 8.092 8.243 -0.151 RESID 33 (R): N 118.612 118.612 118.923 -0.311 RESID 33 (R): HA 3.911 3.911 4.193 -0.282 RESID 33 (R): CA 60.741 60.741 59.020 1.721 RESID 33 (R): CB 29.839 29.839 30.159 -0.320 RESID 33 (R): H 8.436 8.436 8.231 0.205 RESID 34 (L): N 122.935 122.935 118.537 4.398 RESID 34 (L): HA 4.154 4.154 4.364 -0.210 RESID 34 (L): CA 57.400 57.400 57.478 -0.078 RESID 34 (L): CB 41.998 41.998 41.186 0.812 RESID 34 (L): H 7.565 7.565 7.477 0.088 RESID 35 (V): N 121.579 121.579 121.425 0.154 RESID 35 (V): HA 3.333 3.333 3.517 -0.184 RESID 35 (V): CA 66.440 66.440 67.372 -0.932 RESID 35 (V): CB 31.149 31.149 30.793 0.356 RESID 35 (V): H 8.414 8.414 7.509 0.905 RESID 36 (A): N 121.368 121.368 121.220 0.148 RESID 36 (A): HA 3.794 3.794 4.094 -0.300 RESID 36 (A): CA 55.555 55.555 55.125 0.430 RESID 36 (A): CB 18.310 18.310 17.980 0.330 RESID 36 (A): H 8.791 8.791 7.990 0.801 RESID 37 (A): N 119.373 119.373 121.264 -1.891 RESID 37 (A): HA 4.305 4.305 4.058 0.247 RESID 37 (A): CA 54.825 54.825 54.822 0.003 RESID 37 (A): CB 18.020 18.020 18.502 -0.482 RESID 37 (A): H 7.648 7.648 7.658 -0.010 RESID 38 (F): N 120.906 120.906 119.793 1.113 RESID 38 (F): HA 4.449 4.449 4.189 0.260 RESID 38 (F): CA 61.148 61.148 61.758 -0.610 RESID 38 (F): CB 39.350 39.350 39.632 -0.282 RESID 38 (F): H 7.923 7.923 8.116 -0.193 RESID 39 (V): N 119.731 119.731 118.393 1.338 RESID 39 (V): HA 3.219 3.219 3.627 -0.408 RESID 39 (V): CA 67.520 67.520 65.827 1.693 RESID 39 (V): CB 32.059 32.059 30.867 1.192 RESID 39 (V): H 8.482 8.482 7.835 0.647 RESID 40 (D): N 120.200 120.200 120.384 -0.184 RESID 40 (D): HA 4.449 4.449 4.443 0.006 RESID 40 (D): CA 58.600 58.600 57.547 1.053 RESID 40 (D): CB 43.300 43.300 41.133 2.167 RESID 40 (D): H 8.851 8.851 8.544 0.307 RESID 41 (D): N 120.967 120.967 120.195 0.772 RESID 41 (D): HA 4.532 4.532 4.450 0.082 RESID 41 (D): CA 57.860 57.860 56.688 1.172 RESID 41 (D): CB 40.560 40.560 40.945 -0.385 RESID 41 (D): H 8.743 8.743 7.709 1.034 RESID 42 (K): N 120.600 120.600 120.338 0.262 RESID 42 (K): HA 3.967 3.967 4.274 -0.307 RESID 42 (K): CA 57.880 57.880 58.490 -0.610 RESID 42 (K): CB 31.440 31.440 32.308 -0.868 RESID 42 (K): H 7.990 7.990 7.350 0.640 RESID 43 (M): N 119.600 119.600 114.572 5.028 RESID 43 (M): HA 3.957 3.957 4.394 -0.437 RESID 43 (M): CA 55.600 55.600 59.055 -3.455 RESID 43 (M): CB 33.950 33.950 32.003 1.947 RESID 43 (M): H 8.844 8.844 7.917 0.927 RESID 44 (H): N 115.981 115.981 120.584 -4.603 RESID 44 (H): HA 4.408 4.408 4.383 0.025 RESID 44 (H): CA 61.250 61.250 61.348 -0.098 RESID 44 (H): CB 28.045 28.045 30.167 -2.122 RESID 44 (H): H 8.296 8.296 7.930 0.366 RESID 45 (E): N 122.501 122.501 118.360 4.141 RESID 45 (E): HA 4.034 4.034 4.156 -0.122 RESID 45 (E): CA 59.580 59.580 58.777 0.803 RESID 45 (E): CB 29.533 29.533 28.975 0.558 RESID 45 (E): H 8.399 8.399 8.219 0.180 RESID 46 (F): N 118.451 118.451 118.687 -0.236 RESID 46 (F): HA 4.183 4.183 4.568 -0.385 RESID 46 (F): CA 61.689 61.689 59.851 1.838 RESID 46 (F): CB 38.979 38.979 40.052 -1.073 RESID 46 (F): H 8.320 8.320 7.489 0.831 RESID 47 (S): N 114.878 114.878 115.553 -0.675 RESID 47 (S): HA 4.111 4.111 4.234 -0.123 RESID 47 (S): CA 60.281 60.281 61.886 -1.605 RESID 47 (S): CB 63.321 63.321 63.066 0.255 RESID 47 (S): H 8.278 8.278 8.374 -0.096 RESID 48 (E): N 118.579 118.579 118.876 -0.297 RESID 48 (E): HA 4.059 4.059 4.275 -0.216 RESID 48 (E): CA 58.641 58.641 58.407 0.234 RESID 48 (E): CB 29.720 29.720 29.285 0.435 RESID 48 (E): H 7.651 7.651 7.864 -0.213 RESID 49 (K): N 116.048 116.048 117.671 -1.623 RESID 49 (K): HA 4.211 4.211 4.253 -0.042 RESID 49 (K): CA 57.580 57.580 56.031 1.549 RESID 49 (K): CB 33.450 33.450 32.739 0.711 RESID 49 (K): H 7.281 7.281 7.541 -0.260 RESID 50 (Q): N 117.953 117.953 115.969 1.984 RESID 50 (Q): HA 4.249 4.249 4.137 0.112 RESID 50 (Q): CA 55.610 55.610 55.629 -0.019 RESID 50 (Q): CB 30.050 30.050 26.975 3.075 RESID 50 (Q): H 7.930 7.930 7.894 0.036 RESID 51 (P): HA 4.597 4.597 4.295 0.302 RESID 51 (P): CA 63.600 63.600 65.189 -1.589 RESID 51 (P): CB 32.522 32.522 32.002 0.520 RESID 52 (M): N 115.230 115.230 115.971 -0.741 RESID 52 (M): HA 4.513 4.513 4.683 -0.170 RESID 52 (M): CA 55.505 55.505 54.400 1.105 RESID 52 (M): CB 30.920 30.920 32.342 -1.422 RESID 52 (M): H 8.558 8.558 7.937 0.621 RESID 53 (L): N 120.540 120.540 119.589 0.951 RESID 53 (L): HA 4.252 4.252 3.984 0.268 RESID 53 (L): CA 55.690 55.690 55.306 0.384 RESID 53 (L): CB 42.728 42.728 41.109 1.619 RESID 53 (L): H 7.557 7.557 7.796 -0.239 RESID 54 (D): N 121.294 121.294 120.753 0.541 RESID 54 (D): HA 4.640 4.640 4.713 -0.073 RESID 54 (D): CA 52.280 52.280 53.206 -0.926 RESID 54 (D): CB 41.330 41.330 42.847 -1.517 RESID 54 (D): H 7.941 7.941 7.862 0.079 RESID 55 (V): N 118.701 118.701 125.752 -7.051 RESID 55 (V): HA 4.277 4.277 3.951 0.326 RESID 55 (V): CA 62.510 62.510 66.622 -4.112 RESID 55 (V): CB 29.900 29.900 29.527 0.373 RESID 55 (V): H 8.444 8.444 8.473 -0.029 RESID 56 (P): HA 3.981 3.981 4.221 -0.240 RESID 56 (P): CA 66.840 66.840 66.005 0.835 RESID 56 (P): CB 30.875 30.875 30.961 -0.086 RESID 57 (K): N 114.335 114.335 117.563 -3.228 RESID 57 (K): HA 4.213 4.213 4.107 0.106 RESID 57 (K): CA 60.027 60.027 58.567 1.460 RESID 57 (K): CB 33.700 33.700 31.656 2.044 RESID 57 (K): H 7.224 7.224 8.033 -0.809 RESID 58 (L): N 119.010 119.010 120.839 -1.829 RESID 58 (L): HA 3.714 3.714 4.031 -0.317 RESID 58 (L): CA 57.900 57.900 57.150 0.750 RESID 58 (L): CB 42.966 42.966 40.955 2.011 RESID 58 (L): H 8.369 8.369 7.693 0.676 RESID 59 (A): N 122.559 122.559 122.357 0.202 RESID 59 (A): HA 3.720 3.720 3.858 -0.138 RESID 59 (A): CA 55.510 55.510 55.049 0.461 RESID 59 (A): CB 19.020 19.020 18.213 0.807 RESID 59 (A): H 8.686 8.686 8.167 0.519 RESID 60 (V): N 118.664 118.664 118.902 -0.238 RESID 60 (V): HA 3.251 3.251 3.707 -0.456 RESID 60 (V): CA 67.397 67.397 65.577 1.820 RESID 60 (V): CB 31.340 31.340 31.980 -0.640 RESID 60 (V): H 7.777 7.777 7.689 0.088 RESID 61 (L): N 118.415 118.415 118.837 -0.422 RESID 61 (L): HA 3.553 3.553 3.939 -0.386 RESID 61 (L): CA 58.150 58.150 57.689 0.461 RESID 61 (L): CB 40.340 40.340 41.386 -1.046 RESID 61 (L): H 8.328 8.328 7.375 0.953 RESID 62 (T): N 117.416 117.416 111.513 5.903 RESID 62 (T): HA 4.130 4.130 3.893 0.237 RESID 62 (T): CA 67.220 67.220 65.427 1.793 RESID 62 (T): CB 68.364 68.364 68.605 -0.241 RESID 62 (T): H 7.787 7.787 7.305 0.482 RESID 63 (A): N 124.319 124.319 125.032 -0.713 RESID 63 (A): HA 3.746 3.746 4.051 -0.305 RESID 63 (A): CA 56.243 56.243 55.154 1.089 RESID 63 (A): CB 17.121 17.121 17.972 -0.851 RESID 63 (A): H 8.175 8.175 7.421 0.754 RESID 64 (V): N 116.756 116.756 118.436 -1.680 RESID 64 (V): HA 3.324 3.324 3.650 -0.326 RESID 64 (V): CA 66.543 66.543 65.577 0.966 RESID 64 (V): CB 31.340 31.340 31.674 -0.334 RESID 64 (V): H 8.422 8.422 7.525 0.897 RESID 65 (Q): N 120.091 120.091 120.283 -0.192 RESID 65 (Q): HA 4.015 4.015 4.102 -0.087 RESID 65 (Q): CA 59.290 59.290 58.951 0.339 RESID 65 (Q): CB 28.450 28.450 28.689 -0.239 RESID 65 (Q): H 7.924 7.924 7.367 0.557 RESID 66 (I): N 118.358 118.358 120.410 -2.052 RESID 66 (I): HA 3.526 3.526 3.952 -0.426 RESID 66 (I): CA 65.305 65.305 65.436 -0.132 RESID 66 (I): H 8.441 8.441 8.621 -0.180 RESID 67 (A): N 121.518 121.518 121.379 0.139 RESID 67 (A): HA 4.025 4.025 3.988 0.037 RESID 67 (A): CA 55.501 55.501 55.444 0.057 RESID 67 (A): CB 19.668 19.668 17.879 1.789 RESID 67 (A): H 8.947 8.947 8.248 0.699 RESID 68 (S): N 112.523 112.523 114.233 -1.710 RESID 68 (S): HA 4.174 4.174 4.125 0.049 RESID 68 (S): CA 61.429 61.429 61.762 -0.333 RESID 68 (S): CB 63.011 63.011 63.005 0.006 RESID 68 (S): H 8.492 8.492 8.135 0.357 RESID 69 (E): N 117.397 117.397 121.992 -4.595 RESID 69 (E): HA 3.998 3.998 4.071 -0.073 RESID 69 (E): CA 59.181 59.181 59.342 -0.161 RESID 69 (E): CB 28.760 28.760 29.771 -1.011 RESID 69 (E): H 7.579 7.579 7.876 -0.297 RESID 70 (Y): N 120.853 120.853 119.599 1.254 RESID 70 (Y): HA 4.352 4.352 4.276 0.076 RESID 70 (Y): CA 60.530 60.530 61.698 -1.168 RESID 70 (Y): CB 38.480 38.480 38.641 -0.161 RESID 70 (Y): H 8.635 8.635 8.307 0.328 RESID 71 (L): N 119.400 119.400 118.977 0.423 RESID 71 (L): HA 3.554 3.554 3.989 -0.435 RESID 71 (L): CA 58.368 58.368 58.151 0.217 RESID 71 (L): CB 40.564 40.564 41.777 -1.213 RESID 71 (L): H 8.836 8.836 8.585 0.251 RESID 72 (K): N 119.127 119.127 117.493 1.634 RESID 72 (K): HA 4.095 4.095 4.072 0.023 RESID 72 (K): CA 59.780 59.780 58.816 0.964 RESID 72 (K): CB 32.640 32.640 32.013 0.627 RESID 72 (K): H 7.957 7.957 7.567 0.390 RESID 73 (L): N 122.487 122.487 121.384 1.103 RESID 73 (L): HA 4.127 4.127 4.266 -0.139 RESID 73 (L): CA 57.340 57.340 57.806 -0.466 RESID 73 (L): CB 41.020 41.020 41.759 -0.739 RESID 73 (L): H 8.033 8.033 7.744 0.289 RESID 74 (K): N 120.309 120.309 117.687 2.622 RESID 74 (K): HA 3.759 3.759 4.147 -0.388 RESID 74 (K): CA 60.700 60.700 59.207 1.493 RESID 74 (K): CB 32.140 32.140 32.047 0.093 RESID 74 (K): H 8.750 8.750 7.585 1.165 RESID 75 (E): N 118.296 118.296 120.539 -2.243 RESID 75 (E): HA 4.098 4.098 4.133 -0.035 RESID 75 (E): CA 59.330 59.330 58.926 0.404 RESID 75 (E): CB 29.500 29.500 29.566 -0.066 RESID 75 (E): H 7.274 7.274 7.937 -0.663 RESID 76 (E): N 120.788 120.788 119.563 1.225 RESID 76 (E): HA 4.152 4.152 4.025 0.127 RESID 76 (E): CA 59.082 59.082 59.146 -0.064 RESID 76 (E): CB 29.235 29.235 29.024 0.211 RESID 76 (E): H 7.756 7.756 7.860 -0.104 RESID 77 (Y): N 121.399 121.399 122.119 -0.720 RESID 77 (Y): HA 4.210 4.210 4.147 0.063 RESID 77 (Y): CA 61.704 61.704 60.550 1.154 RESID 77 (Y): CB 38.889 38.889 38.173 0.716 RESID 77 (Y): H 9.401 9.401 7.654 1.747 RESID 78 (Q): N 118.068 118.068 117.114 0.954 RESID 78 (Q): HA 3.784 3.784 3.801 -0.017 RESID 78 (Q): CA 58.915 58.915 58.697 0.218 RESID 78 (Q): CB 27.880 27.880 27.893 -0.013 RESID 78 (Q): H 8.169 8.169 7.894 0.275 RESID 79 (R): N 118.446 118.446 121.284 -2.838 RESID 79 (R): HA 4.045 4.045 4.343 -0.298 RESID 79 (R): CA 59.310 59.310 57.952 1.358 RESID 79 (R): CB 30.220 30.220 29.669 0.550 RESID 79 (R): H 7.814 7.814 7.477 0.337 RESID 80 (L): N 121.039 121.039 120.323 0.716 RESID 80 (L): HA 4.130 4.130 4.080 0.050 RESID 80 (L): CA 57.689 57.689 58.055 -0.366 RESID 80 (L): CB 41.670 41.670 41.927 -0.257 RESID 80 (L): H 7.989 7.989 8.435 -0.446 RESID 81 (R): N 117.498 117.498 118.064 -0.566 RESID 81 (R): HA 3.717 3.717 3.926 -0.209 RESID 81 (R): CA 59.030 59.030 59.595 -0.565 RESID 81 (R): CB 29.500 29.500 29.975 -0.475 RESID 81 (R): H 8.241 8.241 8.081 0.160 RESID 82 (E): N 117.300 117.300 118.935 -1.635 RESID 82 (E): HA 4.060 4.060 4.083 -0.023 RESID 82 (E): CA 58.205 58.205 58.617 -0.411 RESID 82 (E): CB 29.539 29.539 28.893 0.646 RESID 82 (E): H 7.671 7.671 8.050 -0.379 RESID 83 (Q): N 117.205 117.205 118.939 -1.734 RESID 83 (Q): HA 4.192 4.192 4.105 0.087 RESID 83 (Q): CA 56.940 56.940 58.340 -1.400 RESID 83 (Q): CB 29.110 29.110 28.701 0.409 RESID 83 (Q): H 7.745 7.745 7.834 -0.089 RESID 84 (L): N 120.465 120.465 119.495 0.970 RESID 84 (L): HA 4.301 4.301 4.224 0.077 RESID 84 (L): CA 55.180 55.180 56.809 -1.629 RESID 84 (L): CB 42.190 42.190 42.250 -0.060 RESID 84 (L): H 7.500 7.500 7.362 0.138 RESID 85 (K): N 126.524 126.524 117.005 9.519 RESID 85 (K): HA 4.063 4.063 4.263 -0.200 RESID 85 (K): CA 57.499 57.499 56.067 1.432 RESID 85 (K): CB 33.640 33.640 32.998 0.642 RESID 85 (K): H 7.525 7.525 7.567 -0.042 N HA C CA CB H RESID 9 (K): 1.374 0.225 ----- -0.744 1.984 0.140 RESID 10 (T): 0.520 0.005 ----- 0.200 0.304 0.251 RESID 11 (R): -0.286 -0.156 ----- 0.043 0.009 -0.165 RESID 12 (V): 0.235 -0.123 ----- 1.382 -0.271 -0.340 RESID 13 (S): -1.552 0.092 ----- -0.422 -0.074 0.056 RESID 14 (V): -1.127 -0.084 ----- -3.054 0.810 0.088 RESID 15 (R): -0.100 -0.146 ----- -0.609 0.120 -0.063 RESID 16 (I): -0.573 -0.338 ----- 0.281 0.999 -0.161 RESID 17 (Y): 8.602 -0.318 ----- 0.171 2.336 1.427 RESID 18 (G): -0.398 ----- ----- 0.668 ----- 0.072 RESID 19 (Q): -1.946 0.059 ----- -0.804 1.394 -0.139 RESID 20 (D): 2.680 0.116 ----- 1.485 0.161 0.037 RESID 21 (Y): -1.458 -0.187 ----- 0.690 -0.133 0.146 RESID 22 (T): -0.624 -0.525 ----- 1.198 1.063 0.333 RESID 23 (I): 7.401 -0.470 ----- 0.312 -4.198 0.077 RESID 24 (V): 6.322 0.654 ----- -2.630 2.113 -0.069 RESID 25 (G): -2.717 ----- ----- 1.290 ----- -0.422 RESID 26 (A): -0.944 0.227 ----- -0.806 0.732 0.414 RESID 27 (E): 0.055 -0.168 ----- 0.929 -0.596 0.423 RESID 28 (S): -0.231 0.019 ----- -1.159 ----- 0.103 RESID 29 (P): ----- -0.142 ----- 0.254 0.012 ----- RESID 30 (A): -0.710 -0.310 ----- 1.437 0.023 -0.303 RESID 31 (H): -0.754 -0.152 ----- -0.294 -0.545 0.413 RESID 32 (I): 2.287 -0.452 ----- -1.008 -1.268 -0.151 RESID 33 (R): -0.311 -0.282 ----- 1.721 -0.320 0.205 RESID 34 (L): 4.398 -0.210 ----- -0.078 0.812 0.088 RESID 35 (V): 0.154 -0.184 ----- -0.932 0.356 0.905 RESID 36 (A): 0.148 -0.300 ----- 0.430 0.330 0.801 RESID 37 (A): -1.891 0.247 ----- 0.003 -0.482 -0.010 RESID 38 (F): 1.113 0.260 ----- -0.610 -0.282 -0.193 RESID 39 (V): 1.338 -0.408 ----- 1.693 1.192 0.647 RESID 40 (D): -0.184 0.006 ----- 1.053 2.167 0.307 RESID 41 (D): 0.772 0.082 ----- 1.172 -0.385 1.034 RESID 42 (K): 0.262 -0.307 ----- -0.610 -0.868 0.640 RESID 43 (M): 5.028 -0.437 ----- -3.455 1.947 0.927 RESID 44 (H): -4.603 0.025 ----- -0.098 -2.122 0.366 RESID 45 (E): 4.141 -0.122 ----- 0.803 0.558 0.180 RESID 46 (F): -0.236 -0.385 ----- 1.838 -1.073 0.831 RESID 47 (S): -0.675 -0.123 ----- -1.605 0.255 -0.096 RESID 48 (E): -0.297 -0.216 ----- 0.234 0.435 -0.213 RESID 49 (K): -1.623 -0.042 ----- 1.549 0.711 -0.260 RESID 50 (Q): 1.984 0.112 ----- -0.019 3.075 0.036 RESID 51 (P): ----- 0.302 ----- -1.589 0.520 ----- RESID 52 (M): -0.741 -0.170 ----- 1.105 -1.422 0.621 RESID 53 (L): 0.951 0.268 ----- 0.384 1.619 -0.239 RESID 54 (D): 0.541 -0.073 ----- -0.926 -1.517 0.079 RESID 55 (V): -7.051 0.326 ----- -4.112 0.373 -0.029 RESID 56 (P): ----- -0.240 ----- 0.835 -0.086 ----- RESID 57 (K): -3.228 0.106 ----- 1.460 2.044 -0.809 RESID 58 (L): -1.829 -0.317 ----- 0.750 2.011 0.676 RESID 59 (A): 0.202 -0.138 ----- 0.461 0.807 0.519 RESID 60 (V): -0.238 -0.456 ----- 1.820 -0.640 0.088 RESID 61 (L): -0.422 -0.386 ----- 0.461 -1.046 0.953 RESID 62 (T): 5.903 0.237 ----- 1.793 -0.241 0.482 RESID 63 (A): -0.713 -0.305 ----- 1.089 -0.851 0.754 RESID 64 (V): -1.680 -0.326 ----- 0.966 -0.334 0.897 RESID 65 (Q): -0.192 -0.087 ----- 0.339 -0.239 0.557 RESID 66 (I): -2.052 -0.426 ----- -0.132 ----- -0.180 RESID 67 (A): 0.139 0.037 ----- 0.057 1.789 0.699 RESID 68 (S): -1.710 0.049 ----- -0.333 0.006 0.357 RESID 69 (E): -4.595 -0.073 ----- -0.161 -1.011 -0.297 RESID 70 (Y): 1.254 0.076 ----- -1.168 -0.161 0.328 RESID 71 (L): 0.423 -0.435 ----- 0.217 -1.213 0.251 RESID 72 (K): 1.634 0.023 ----- 0.964 0.627 0.390 RESID 73 (L): 1.103 -0.139 ----- -0.466 -0.739 0.289 RESID 74 (K): 2.622 -0.388 ----- 1.493 0.093 1.165 RESID 75 (E): -2.243 -0.035 ----- 0.404 -0.066 -0.663 RESID 76 (E): 1.225 0.127 ----- -0.064 0.211 -0.104 RESID 77 (Y): -0.720 0.063 ----- 1.154 0.716 1.747 RESID 78 (Q): 0.954 -0.017 ----- 0.218 -0.013 0.275 RESID 79 (R): -2.838 -0.298 ----- 1.358 0.550 0.337 RESID 80 (L): 0.716 0.050 ----- -0.366 -0.257 -0.446 RESID 81 (R): -0.566 -0.209 ----- -0.565 -0.475 0.160 RESID 82 (E): -1.635 -0.023 ----- -0.411 0.646 -0.379 RESID 83 (Q): -1.734 0.087 ----- -1.400 0.409 -0.089 RESID 84 (L): 0.970 0.077 ----- -1.629 -0.060 0.138 RESID 85 (K): 9.519 -0.200 ----- 1.432 0.642 -0.042 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 74 Average Difference: -0.264 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 80 Average Difference: 0.092 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 78 Average Difference: -0.105 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 74 Average Difference: -0.188 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 74 Average Difference: -0.228 +/- 0.469 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.589 -0.193 RESID 8 (P): CA 63.046 63.046 62.331 0.715 RESID 8 (P): CB 32.151 32.151 33.247 -1.096 RESID 9 (K): N 121.282 121.282 120.406 0.876 RESID 9 (K): HA 4.373 4.373 4.251 0.122 RESID 9 (K): CA 56.140 56.140 56.203 -0.063 RESID 9 (K): CB 33.680 33.680 30.909 2.771 RESID 9 (K): H 8.363 8.363 8.441 -0.078 RESID 10 (T): N 117.787 117.787 117.577 0.210 RESID 10 (T): HA 4.357 4.357 4.339 0.018 RESID 10 (T): CA 61.620 61.620 61.588 0.032 RESID 10 (T): CB 70.393 70.393 70.312 0.081 RESID 10 (T): H 8.675 8.675 8.101 0.574 RESID 11 (R): N 123.980 123.980 123.477 0.503 RESID 11 (R): HA 5.043 5.043 5.321 -0.278 RESID 11 (R): CA 55.142 55.142 54.730 0.412 RESID 11 (R): CB 32.130 32.130 32.488 -0.358 RESID 11 (R): H 8.322 8.322 8.415 -0.093 RESID 12 (V): N 124.311 124.311 122.251 2.060 RESID 12 (V): HA 4.410 4.410 4.463 -0.053 RESID 12 (V): CA 60.866 60.866 60.197 0.669 RESID 12 (V): CB 35.447 35.447 36.029 -0.582 RESID 12 (V): H 8.853 8.853 9.055 -0.202 RESID 13 (S): N 122.286 122.286 124.719 -2.433 RESID 13 (S): HA 5.435 5.435 5.286 0.149 RESID 13 (S): CA 57.199 57.199 57.766 -0.567 RESID 13 (S): CB 63.535 63.535 63.577 -0.042 RESID 13 (S): H 8.581 8.581 8.762 -0.181 RESID 14 (V): N 119.340 119.340 120.162 -0.822 RESID 14 (V): HA 4.491 4.491 4.618 -0.127 RESID 14 (V): CA 56.271 56.271 59.138 -2.867 RESID 14 (V): CB 35.709 35.709 34.429 1.280 RESID 14 (V): H 9.154 9.154 9.059 0.095 RESID 15 (R): N 123.689 123.689 122.634 1.055 RESID 15 (R): HA 5.333 5.333 5.178 0.155 RESID 15 (R): CA 54.830 54.830 55.327 -0.497 RESID 15 (R): CB 31.780 31.780 31.407 0.373 RESID 15 (R): H 8.467 8.467 8.506 -0.039 RESID 16 (I): N 125.117 125.117 125.968 -0.851 RESID 16 (I): HA 4.189 4.189 4.440 -0.251 RESID 16 (I): CA 61.240 61.240 60.984 0.256 RESID 16 (I): CB 41.680 41.680 41.384 0.296 RESID 16 (I): H 9.174 9.174 9.245 -0.071 RESID 17 (Y): N 137.064 137.064 129.421 7.643 RESID 17 (Y): HA 3.836 3.836 4.209 -0.373 RESID 17 (Y): CA 59.876 59.876 59.508 0.368 RESID 17 (Y): CB 39.379 39.379 36.544 2.835 RESID 17 (Y): H 10.623 10.623 10.158 0.465 RESID 18 (G): N 102.991 102.991 104.949 -1.958 RESID 18 (G): CA 45.674 45.674 45.146 0.528 RESID 18 (G): H 8.604 8.604 8.818 -0.214 RESID 19 (Q): N 119.104 119.104 119.334 -0.230 RESID 19 (Q): HA 4.566 4.566 4.529 0.037 RESID 19 (Q): CA 53.719 53.719 53.971 -0.252 RESID 19 (Q): CB 32.230 32.230 32.029 0.201 RESID 19 (Q): H 7.724 7.724 7.789 -0.065 RESID 20 (D): N 121.913 121.913 120.147 1.766 RESID 20 (D): HA 5.340 5.340 5.344 -0.004 RESID 20 (D): CA 54.370 54.370 52.972 1.398 RESID 20 (D): CB 42.600 42.600 41.839 0.761 RESID 20 (D): H 8.217 8.217 8.292 -0.075 RESID 21 (Y): N 120.801 120.801 121.295 -0.494 RESID 21 (Y): HA 4.538 4.538 4.728 -0.190 RESID 21 (Y): CA 57.640 57.640 57.035 0.605 RESID 21 (Y): CB 42.201 42.201 42.378 -0.177 RESID 21 (Y): H 9.330 9.330 9.040 0.290 RESID 22 (T): N 118.813 118.813 121.452 -2.639 RESID 22 (T): HA 4.390 4.390 5.390 -1.000 RESID 22 (T): CA 63.230 63.230 61.682 1.548 RESID 22 (T): CB 69.380 69.380 69.534 -0.154 RESID 22 (T): H 8.888 8.888 8.547 0.341 RESID 23 (I): N 129.291 129.291 122.867 6.424 RESID 23 (I): HA 4.268 4.268 4.795 -0.527 RESID 23 (I): CA 59.121 59.121 58.850 0.271 RESID 23 (I): CB 37.060 37.060 40.314 -3.254 RESID 23 (I): H 9.212 9.212 9.164 0.048 RESID 24 (V): N 127.112 127.112 120.080 7.032 RESID 24 (V): HA 5.073 5.073 4.596 0.477 RESID 24 (V): CA 60.246 60.246 62.436 -2.190 RESID 24 (V): CB 33.415 33.415 31.817 1.598 RESID 24 (V): H 8.345 8.345 8.448 -0.103 RESID 25 (G): N 113.745 113.745 116.265 -2.520 RESID 25 (G): CA 45.920 45.920 44.435 1.485 RESID 25 (G): H 8.540 8.540 8.846 -0.306 RESID 26 (A): N 123.321 123.321 126.746 -3.425 RESID 26 (A): HA 4.644 4.644 4.501 0.143 RESID 26 (A): CA 51.639 51.639 52.608 -0.969 RESID 26 (A): CB 19.725 19.725 18.934 0.791 RESID 26 (A): H 8.593 8.593 7.947 0.646 RESID 27 (E): N 118.135 118.135 119.392 -1.257 RESID 27 (E): HA 4.302 4.302 4.242 0.060 RESID 27 (E): CA 55.670 55.670 57.530 -1.860 RESID 27 (E): CB 30.724 30.724 30.224 0.500 RESID 27 (E): H 8.120 8.120 8.674 -0.554 RESID 28 (S): N 115.651 115.651 111.297 4.354 RESID 28 (S): HA 4.700 4.700 4.762 -0.062 RESID 28 (S): CA 56.044 56.044 56.749 -0.706 RESID 28 (S): H 8.723 8.723 7.741 0.982 RESID 29 (P): HA 4.111 4.111 4.335 -0.224 RESID 29 (P): CA 65.792 65.792 65.296 0.496 RESID 29 (P): CB 31.750 31.750 31.861 -0.111 RESID 30 (A): N 117.252 117.252 119.264 -2.012 RESID 30 (A): HA 4.028 4.028 4.116 -0.088 RESID 30 (A): CA 55.258 55.258 54.825 0.433 RESID 30 (A): CB 18.240 18.240 18.157 0.083 RESID 30 (A): H 7.994 7.994 8.333 -0.339 RESID 31 (H): N 119.161 119.161 118.479 0.682 RESID 31 (H): HA 4.278 4.278 4.269 0.009 RESID 31 (H): CA 59.697 59.697 60.039 -0.342 RESID 31 (H): CB 30.320 30.320 30.013 0.307 RESID 31 (H): H 7.902 7.902 7.799 0.103 RESID 32 (I): N 118.000 118.000 115.937 2.063 RESID 32 (I): HA 3.478 3.478 3.831 -0.353 RESID 32 (I): CA 63.480 63.480 64.055 -0.575 RESID 32 (I): CB 36.290 36.290 37.882 -1.592 RESID 32 (I): H 8.092 8.092 8.035 0.057 RESID 33 (R): N 118.612 118.612 120.303 -1.691 RESID 33 (R): HA 3.911 3.911 4.164 -0.253 RESID 33 (R): CA 60.741 60.741 58.819 1.922 RESID 33 (R): CB 29.839 29.839 29.980 -0.141 RESID 33 (R): H 8.436 8.436 7.930 0.506 RESID 34 (L): N 122.935 122.935 117.696 5.239 RESID 34 (L): HA 4.154 4.154 4.398 -0.244 RESID 34 (L): CA 57.400 57.400 57.516 -0.116 RESID 34 (L): CB 41.998 41.998 41.444 0.554 RESID 34 (L): H 7.565 7.565 7.578 -0.013 RESID 35 (V): N 121.579 121.579 120.514 1.065 RESID 35 (V): HA 3.333 3.333 3.700 -0.367 RESID 35 (V): CA 66.440 66.440 66.835 -0.396 RESID 35 (V): CB 31.149 31.149 31.373 -0.224 RESID 35 (V): H 8.414 8.414 7.616 0.798 RESID 36 (A): N 121.368 121.368 121.968 -0.600 RESID 36 (A): HA 3.794 3.794 4.053 -0.259 RESID 36 (A): CA 55.555 55.555 55.302 0.253 RESID 36 (A): CB 18.310 18.310 18.045 0.265 RESID 36 (A): H 8.791 8.791 7.782 1.009 RESID 37 (A): N 119.373 119.373 120.805 -1.432 RESID 37 (A): HA 4.305 4.305 4.086 0.219 RESID 37 (A): CA 54.825 54.825 54.688 0.137 RESID 37 (A): CB 18.020 18.020 18.482 -0.462 RESID 37 (A): H 7.648 7.648 8.081 -0.433 RESID 38 (F): N 120.906 120.906 120.355 0.551 RESID 38 (F): HA 4.449 4.449 4.267 0.182 RESID 38 (F): CA 61.148 61.148 60.013 1.135 RESID 38 (F): CB 39.350 39.350 39.137 0.213 RESID 38 (F): H 7.923 7.923 7.893 0.030 RESID 39 (V): N 119.731 119.731 119.255 0.476 RESID 39 (V): HA 3.219 3.219 3.230 -0.011 RESID 39 (V): CA 67.520 67.520 66.294 1.226 RESID 39 (V): CB 32.059 32.059 31.462 0.597 RESID 39 (V): H 8.482 8.482 8.008 0.474 RESID 40 (D): N 120.200 120.200 120.459 -0.259 RESID 40 (D): HA 4.449 4.449 4.352 0.097 RESID 40 (D): CA 58.600 58.600 57.935 0.665 RESID 40 (D): CB 43.300 43.300 41.078 2.222 RESID 40 (D): H 8.851 8.851 8.429 0.422 RESID 41 (D): N 120.967 120.967 119.087 1.880 RESID 41 (D): HA 4.532 4.532 4.448 0.084 RESID 41 (D): CA 57.860 57.860 56.751 1.109 RESID 41 (D): CB 40.560 40.560 41.148 -0.588 RESID 41 (D): H 8.743 8.743 7.928 0.815 RESID 42 (K): N 120.600 120.600 119.558 1.042 RESID 42 (K): HA 3.967 3.967 4.193 -0.226 RESID 42 (K): CA 57.880 57.880 58.867 -0.987 RESID 42 (K): CB 31.440 31.440 32.311 -0.871 RESID 42 (K): H 7.990 7.990 7.400 0.590 RESID 43 (M): N 119.600 119.600 115.039 4.561 RESID 43 (M): HA 3.957 3.957 4.200 -0.243 RESID 43 (M): CA 55.600 55.600 58.851 -3.251 RESID 43 (M): CB 33.950 33.950 32.555 1.395 RESID 43 (M): H 8.844 8.844 8.350 0.494 RESID 44 (H): N 115.981 115.981 117.437 -1.456 RESID 44 (H): HA 4.408 4.408 4.840 -0.432 RESID 44 (H): CA 61.250 61.250 57.530 3.720 RESID 44 (H): CB 28.045 28.045 30.727 -2.682 RESID 44 (H): H 8.296 8.296 7.954 0.342 RESID 45 (E): N 122.501 122.501 118.662 3.839 RESID 45 (E): HA 4.034 4.034 4.128 -0.094 RESID 45 (E): CA 59.580 59.580 57.551 2.029 RESID 45 (E): CB 29.533 29.533 29.645 -0.112 RESID 45 (E): H 8.399 8.399 7.518 0.881 RESID 46 (F): N 118.451 118.451 118.627 -0.176 RESID 46 (F): HA 4.183 4.183 4.714 -0.531 RESID 46 (F): CA 61.689 61.689 56.954 4.735 RESID 46 (F): CB 38.979 38.979 39.436 -0.457 RESID 46 (F): H 8.320 8.320 7.712 0.608 RESID 47 (S): N 114.878 114.878 116.428 -1.550 RESID 47 (S): HA 4.111 4.111 4.255 -0.144 RESID 47 (S): CA 60.281 60.281 61.625 -1.344 RESID 47 (S): CB 63.321 63.321 62.849 0.472 RESID 47 (S): H 8.278 8.278 8.232 0.046 RESID 48 (E): N 118.579 118.579 118.978 -0.399 RESID 48 (E): HA 4.059 4.059 4.217 -0.158 RESID 48 (E): CA 58.641 58.641 58.210 0.431 RESID 48 (E): CB 29.720 29.720 28.933 0.787 RESID 48 (E): H 7.651 7.651 8.457 -0.806 RESID 49 (K): N 116.048 116.048 118.220 -2.172 RESID 49 (K): HA 4.211 4.211 4.222 -0.011 RESID 49 (K): CA 57.580 57.580 56.133 1.447 RESID 49 (K): CB 33.450 33.450 32.599 0.851 RESID 49 (K): H 7.281 7.281 7.559 -0.278 RESID 50 (Q): N 117.953 117.953 115.857 2.096 RESID 50 (Q): HA 4.249 4.249 4.148 0.101 RESID 50 (Q): CA 55.610 55.610 55.479 0.131 RESID 50 (Q): CB 30.050 30.050 27.038 3.012 RESID 50 (Q): H 7.930 7.930 8.203 -0.273 RESID 51 (P): HA 4.597 4.597 4.236 0.361 RESID 51 (P): CA 63.600 63.600 64.832 -1.232 RESID 51 (P): CB 32.522 32.522 31.963 0.559 RESID 52 (M): N 115.230 115.230 113.794 1.436 RESID 52 (M): HA 4.513 4.513 4.638 -0.125 RESID 52 (M): CA 55.505 55.505 53.997 1.508 RESID 52 (M): CB 30.920 30.920 33.372 -2.452 RESID 52 (M): H 8.558 8.558 7.915 0.643 RESID 53 (L): N 120.540 120.540 119.795 0.745 RESID 53 (L): HA 4.252 4.252 3.942 0.310 RESID 53 (L): CA 55.690 55.690 55.420 0.270 RESID 53 (L): CB 42.728 42.728 40.800 1.928 RESID 53 (L): H 7.557 7.557 7.997 -0.440 RESID 54 (D): N 121.294 121.294 121.667 -0.373 RESID 54 (D): HA 4.640 4.640 4.933 -0.293 RESID 54 (D): CA 52.280 52.280 54.200 -1.920 RESID 54 (D): CB 41.330 41.330 42.948 -1.618 RESID 54 (D): H 7.941 7.941 8.138 -0.197 RESID 55 (V): N 118.701 118.701 118.279 0.422 RESID 55 (V): HA 4.277 4.277 4.243 0.034 RESID 55 (V): CA 62.510 62.510 63.294 -0.784 RESID 55 (V): CB 29.900 29.900 31.232 -1.332 RESID 55 (V): H 8.444 8.444 7.963 0.481 RESID 56 (P): HA 3.981 3.981 4.557 -0.576 RESID 56 (P): CA 66.840 66.840 64.428 2.412 RESID 56 (P): CB 30.875 30.875 31.311 -0.436 RESID 57 (K): N 114.335 114.335 117.924 -3.589 RESID 57 (K): HA 4.213 4.213 4.200 0.013 RESID 57 (K): CA 60.027 60.027 57.888 2.139 RESID 57 (K): CB 33.700 33.700 31.299 2.401 RESID 57 (K): H 7.224 7.224 8.443 -1.219 RESID 58 (L): N 119.010 119.010 119.525 -0.515 RESID 58 (L): HA 3.714 3.714 4.385 -0.671 RESID 58 (L): CA 57.900 57.900 56.340 1.560 RESID 58 (L): CB 42.966 42.966 41.936 1.030 RESID 58 (L): H 8.369 8.369 7.480 0.889 RESID 59 (A): N 122.559 122.559 122.294 0.265 RESID 59 (A): HA 3.720 3.720 4.006 -0.286 RESID 59 (A): CA 55.510 55.510 54.819 0.691 RESID 59 (A): CB 19.020 19.020 18.573 0.447 RESID 59 (A): H 8.686 8.686 7.950 0.736 RESID 60 (V): N 118.664 118.664 115.432 3.232 RESID 60 (V): HA 3.251 3.251 3.787 -0.536 RESID 60 (V): CA 67.397 67.397 65.325 2.072 RESID 60 (V): CB 31.340 31.340 31.308 0.032 RESID 60 (V): H 7.777 7.777 7.540 0.237 RESID 61 (L): N 118.415 118.415 120.877 -2.462 RESID 61 (L): HA 3.553 3.553 4.013 -0.460 RESID 61 (L): CA 58.150 58.150 58.166 -0.016 RESID 61 (L): CB 40.340 40.340 41.677 -1.337 RESID 61 (L): H 8.328 8.328 7.517 0.811 RESID 62 (T): N 117.416 117.416 112.135 5.281 RESID 62 (T): HA 4.130 4.130 3.923 0.207 RESID 62 (T): CA 67.220 67.220 65.866 1.354 RESID 62 (T): CB 68.364 68.364 68.575 -0.211 RESID 62 (T): H 7.787 7.787 7.705 0.082 RESID 63 (A): N 124.319 124.319 125.017 -0.698 RESID 63 (A): HA 3.746 3.746 4.057 -0.311 RESID 63 (A): CA 56.243 56.243 55.089 1.154 RESID 63 (A): CB 17.121 17.121 17.975 -0.854 RESID 63 (A): H 8.175 8.175 7.528 0.647 RESID 64 (V): N 116.756 116.756 117.837 -1.081 RESID 64 (V): HA 3.324 3.324 3.578 -0.254 RESID 64 (V): CA 66.543 66.543 65.432 1.111 RESID 64 (V): CB 31.340 31.340 31.829 -0.489 RESID 64 (V): H 8.422 8.422 7.942 0.480 RESID 65 (Q): N 120.091 120.091 119.144 0.947 RESID 65 (Q): HA 4.015 4.015 4.075 -0.060 RESID 65 (Q): CA 59.290 59.290 58.516 0.774 RESID 65 (Q): CB 28.450 28.450 28.881 -0.431 RESID 65 (Q): H 7.924 7.924 7.358 0.566 RESID 66 (I): N 118.358 118.358 120.826 -2.468 RESID 66 (I): HA 3.526 3.526 3.670 -0.144 RESID 66 (I): CA 65.305 65.305 64.934 0.371 RESID 66 (I): H 8.441 8.441 8.429 0.012 RESID 67 (A): N 121.518 121.518 121.393 0.125 RESID 67 (A): HA 4.025 4.025 4.111 -0.086 RESID 67 (A): CA 55.501 55.501 55.596 -0.095 RESID 67 (A): CB 19.668 19.668 18.294 1.374 RESID 67 (A): H 8.947 8.947 7.824 1.123 RESID 68 (S): N 112.523 112.523 114.062 -1.539 RESID 68 (S): HA 4.174 4.174 4.173 0.001 RESID 68 (S): CA 61.429 61.429 61.769 -0.340 RESID 68 (S): CB 63.011 63.011 62.703 0.308 RESID 68 (S): H 8.492 8.492 7.673 0.819 RESID 69 (E): N 117.397 117.397 121.602 -4.205 RESID 69 (E): HA 3.998 3.998 4.074 -0.076 RESID 69 (E): CA 59.181 59.181 58.895 0.286 RESID 69 (E): CB 28.760 28.760 29.268 -0.508 RESID 69 (E): H 7.579 7.579 8.218 -0.639 RESID 70 (Y): N 120.853 120.853 117.191 3.662 RESID 70 (Y): HA 4.352 4.352 4.547 -0.195 RESID 70 (Y): CA 60.530 60.530 60.069 0.461 RESID 70 (Y): CB 38.480 38.480 39.162 -0.682 RESID 70 (Y): H 8.635 8.635 7.548 1.087 RESID 71 (L): N 119.400 119.400 121.171 -1.771 RESID 71 (L): HA 3.554 3.554 4.018 -0.464 RESID 71 (L): CA 58.368 58.368 57.830 0.538 RESID 71 (L): CB 40.564 40.564 41.763 -1.199 RESID 71 (L): H 8.836 8.836 8.232 0.604 RESID 72 (K): N 119.127 119.127 118.975 0.152 RESID 72 (K): HA 4.095 4.095 4.079 0.016 RESID 72 (K): CA 59.780 59.780 59.133 0.647 RESID 72 (K): CB 32.640 32.640 31.895 0.745 RESID 72 (K): H 7.957 7.957 7.840 0.117 RESID 73 (L): N 122.487 122.487 121.839 0.648 RESID 73 (L): HA 4.127 4.127 4.210 -0.083 RESID 73 (L): CA 57.340 57.340 57.688 -0.348 RESID 73 (L): CB 41.020 41.020 41.790 -0.770 RESID 73 (L): H 8.033 8.033 7.746 0.287 RESID 74 (K): N 120.309 120.309 118.693 1.616 RESID 74 (K): HA 3.759 3.759 4.095 -0.336 RESID 74 (K): CA 60.700 60.700 59.562 1.138 RESID 74 (K): CB 32.140 32.140 31.946 0.194 RESID 74 (K): H 8.750 8.750 7.712 1.038 RESID 75 (E): N 118.296 118.296 120.491 -2.195 RESID 75 (E): HA 4.098 4.098 4.106 -0.008 RESID 75 (E): CA 59.330 59.330 59.172 0.158 RESID 75 (E): CB 29.500 29.500 29.374 0.126 RESID 75 (E): H 7.274 7.274 7.853 -0.579 RESID 76 (E): N 120.788 120.788 120.395 0.393 RESID 76 (E): HA 4.152 4.152 4.042 0.110 RESID 76 (E): CA 59.082 59.082 59.093 -0.011 RESID 76 (E): CB 29.235 29.235 29.631 -0.396 RESID 76 (E): H 7.756 7.756 7.781 -0.025 RESID 77 (Y): N 121.399 121.399 119.678 1.721 RESID 77 (Y): HA 4.210 4.210 4.211 -0.001 RESID 77 (Y): CA 61.704 61.704 61.150 0.554 RESID 77 (Y): CB 38.889 38.889 38.512 0.377 RESID 77 (Y): H 9.401 9.401 8.219 1.182 RESID 78 (Q): N 118.068 118.068 116.163 1.905 RESID 78 (Q): HA 3.784 3.784 4.072 -0.288 RESID 78 (Q): CA 58.915 58.915 57.225 1.690 RESID 78 (Q): CB 27.880 27.880 28.821 -0.941 RESID 78 (Q): H 8.169 8.169 7.483 0.686 RESID 79 (R): N 118.446 118.446 120.702 -2.256 RESID 79 (R): HA 4.045 4.045 4.005 0.040 RESID 79 (R): CA 59.310 59.310 60.201 -0.891 RESID 79 (R): CB 30.220 30.220 30.407 -0.187 RESID 79 (R): H 7.814 7.814 7.759 0.055 RESID 80 (L): N 121.039 121.039 114.491 6.548 RESID 80 (L): HA 4.130 4.130 4.711 -0.581 RESID 80 (L): CA 57.689 57.689 56.510 1.179 RESID 80 (L): CB 41.670 41.670 40.875 0.795 RESID 80 (L): H 7.989 7.989 8.112 -0.123 RESID 81 (R): N 117.498 117.498 119.463 -1.965 RESID 81 (R): HA 3.717 3.717 4.288 -0.571 RESID 81 (R): CA 59.030 59.030 58.965 0.065 RESID 81 (R): CB 29.500 29.500 31.536 -2.036 RESID 81 (R): H 8.241 8.241 7.387 0.854 RESID 82 (E): N 117.300 117.300 119.914 -2.614 RESID 82 (E): HA 4.060 4.060 3.979 0.081 RESID 82 (E): CA 58.205 58.205 59.205 -1.000 RESID 82 (E): CB 29.539 29.539 29.043 0.496 RESID 82 (E): H 7.671 7.671 8.253 -0.582 RESID 83 (Q): N 117.205 117.205 117.106 0.099 RESID 83 (Q): HA 4.192 4.192 4.115 0.077 RESID 83 (Q): CA 56.940 56.940 57.830 -0.890 RESID 83 (Q): CB 29.110 29.110 28.447 0.663 RESID 83 (Q): H 7.745 7.745 7.794 -0.049 RESID 84 (L): N 120.465 120.465 119.553 0.912 RESID 84 (L): HA 4.301 4.301 4.340 -0.039 RESID 84 (L): CA 55.180 55.180 56.022 -0.842 RESID 84 (L): CB 42.190 42.190 43.021 -0.831 RESID 84 (L): H 7.500 7.500 7.483 0.017 RESID 85 (K): N 126.524 126.524 117.510 9.014 RESID 85 (K): HA 4.063 4.063 4.111 -0.048 RESID 85 (K): CA 57.499 57.499 57.431 0.068 RESID 85 (K): CB 33.640 33.640 32.767 0.873 RESID 85 (K): H 7.525 7.525 7.559 -0.034 N HA C CA CB H RESID 9 (K): 0.876 0.122 ----- -0.063 2.771 -0.078 RESID 10 (T): 0.210 0.018 ----- 0.032 0.081 0.574 RESID 11 (R): 0.503 -0.278 ----- 0.412 -0.358 -0.093 RESID 12 (V): 2.060 -0.053 ----- 0.669 -0.582 -0.202 RESID 13 (S): -2.433 0.149 ----- -0.567 -0.042 -0.181 RESID 14 (V): -0.822 -0.127 ----- -2.867 1.280 0.095 RESID 15 (R): 1.055 0.155 ----- -0.497 0.373 -0.039 RESID 16 (I): -0.851 -0.251 ----- 0.256 0.296 -0.071 RESID 17 (Y): 7.643 -0.373 ----- 0.368 2.835 0.465 RESID 18 (G): -1.958 ----- ----- 0.528 ----- -0.214 RESID 19 (Q): -0.230 0.037 ----- -0.252 0.201 -0.065 RESID 20 (D): 1.766 -0.004 ----- 1.398 0.761 -0.075 RESID 21 (Y): -0.494 -0.190 ----- 0.605 -0.177 0.290 RESID 22 (T): -2.639 -1.000 ----- 1.548 -0.154 0.341 RESID 23 (I): 6.424 -0.527 ----- 0.271 -3.254 0.048 RESID 24 (V): 7.032 0.477 ----- -2.190 1.598 -0.103 RESID 25 (G): -2.520 ----- ----- 1.485 ----- -0.306 RESID 26 (A): -3.425 0.143 ----- -0.969 0.791 0.646 RESID 27 (E): -1.257 0.060 ----- -1.860 0.500 -0.554 RESID 28 (S): 4.354 -0.062 ----- -0.706 ----- 0.982 RESID 29 (P): ----- -0.224 ----- 0.496 -0.111 ----- RESID 30 (A): -2.012 -0.088 ----- 0.433 0.083 -0.339 RESID 31 (H): 0.682 0.009 ----- -0.342 0.307 0.103 RESID 32 (I): 2.063 -0.353 ----- -0.575 -1.592 0.057 RESID 33 (R): -1.691 -0.253 ----- 1.922 -0.141 0.506 RESID 34 (L): 5.239 -0.244 ----- -0.116 0.554 -0.013 RESID 35 (V): 1.065 -0.367 ----- -0.396 -0.224 0.798 RESID 36 (A): -0.600 -0.259 ----- 0.253 0.265 1.009 RESID 37 (A): -1.432 0.219 ----- 0.137 -0.462 -0.433 RESID 38 (F): 0.551 0.182 ----- 1.135 0.213 0.030 RESID 39 (V): 0.476 -0.011 ----- 1.226 0.597 0.474 RESID 40 (D): -0.259 0.097 ----- 0.665 2.222 0.422 RESID 41 (D): 1.880 0.084 ----- 1.109 -0.588 0.815 RESID 42 (K): 1.042 -0.226 ----- -0.987 -0.871 0.590 RESID 43 (M): 4.561 -0.243 ----- -3.251 1.395 0.494 RESID 44 (H): -1.456 -0.432 ----- 3.720 -2.682 0.342 RESID 45 (E): 3.839 -0.094 ----- 2.029 -0.112 0.881 RESID 46 (F): -0.176 -0.531 ----- 4.735 -0.457 0.608 RESID 47 (S): -1.550 -0.144 ----- -1.344 0.472 0.046 RESID 48 (E): -0.399 -0.158 ----- 0.431 0.787 -0.806 RESID 49 (K): -2.172 -0.011 ----- 1.447 0.851 -0.278 RESID 50 (Q): 2.096 0.101 ----- 0.131 3.012 -0.273 RESID 51 (P): ----- 0.361 ----- -1.232 0.559 ----- RESID 52 (M): 1.436 -0.125 ----- 1.508 -2.452 0.643 RESID 53 (L): 0.745 0.310 ----- 0.270 1.928 -0.440 RESID 54 (D): -0.373 -0.293 ----- -1.920 -1.618 -0.197 RESID 55 (V): 0.422 0.034 ----- -0.784 -1.332 0.481 RESID 56 (P): ----- -0.576 ----- 2.412 -0.436 ----- RESID 57 (K): -3.589 0.013 ----- 2.139 2.401 -1.219 RESID 58 (L): -0.515 -0.671 ----- 1.560 1.030 0.889 RESID 59 (A): 0.265 -0.286 ----- 0.691 0.447 0.736 RESID 60 (V): 3.232 -0.536 ----- 2.072 0.032 0.237 RESID 61 (L): -2.462 -0.460 ----- -0.016 -1.337 0.811 RESID 62 (T): 5.281 0.207 ----- 1.354 -0.211 0.082 RESID 63 (A): -0.698 -0.311 ----- 1.154 -0.854 0.647 RESID 64 (V): -1.081 -0.254 ----- 1.111 -0.489 0.480 RESID 65 (Q): 0.947 -0.060 ----- 0.774 -0.431 0.566 RESID 66 (I): -2.468 -0.144 ----- 0.371 ----- 0.012 RESID 67 (A): 0.125 -0.086 ----- -0.095 1.374 1.123 RESID 68 (S): -1.539 0.001 ----- -0.340 0.308 0.819 RESID 69 (E): -4.205 -0.076 ----- 0.286 -0.508 -0.639 RESID 70 (Y): 3.662 -0.195 ----- 0.461 -0.682 1.087 RESID 71 (L): -1.771 -0.464 ----- 0.538 -1.199 0.604 RESID 72 (K): 0.152 0.016 ----- 0.647 0.745 0.117 RESID 73 (L): 0.648 -0.083 ----- -0.348 -0.770 0.287 RESID 74 (K): 1.616 -0.336 ----- 1.138 0.194 1.038 RESID 75 (E): -2.195 -0.008 ----- 0.158 0.126 -0.579 RESID 76 (E): 0.393 0.110 ----- -0.011 -0.396 -0.025 RESID 77 (Y): 1.721 -0.001 ----- 0.554 0.377 1.182 RESID 78 (Q): 1.905 -0.288 ----- 1.690 -0.941 0.686 RESID 79 (R): -2.256 0.040 ----- -0.891 -0.187 0.055 RESID 80 (L): 6.548 -0.581 ----- 1.179 0.795 -0.123 RESID 81 (R): -1.965 -0.571 ----- 0.065 -2.036 0.854 RESID 82 (E): -2.614 0.081 ----- -1.000 0.496 -0.582 RESID 83 (Q): 0.099 0.077 ----- -0.890 0.663 -0.049 RESID 84 (L): 0.912 -0.039 ----- -0.842 -0.831 0.017 RESID 85 (K): 9.014 -0.048 ----- 0.068 0.873 -0.034 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 74 Average Difference: -0.519 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 80 Average Difference: 0.122 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 78 Average Difference: -0.321 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 74 Average Difference: -0.067 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 74 Average Difference: -0.217 +/- 0.509 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.649 -0.253 RESID 8 (P): CA 63.046 63.046 62.159 0.887 RESID 8 (P): CB 32.151 32.151 32.454 -0.303 RESID 9 (K): N 121.282 121.282 119.272 2.010 RESID 9 (K): HA 4.373 4.373 4.216 0.157 RESID 9 (K): CA 56.140 56.140 56.431 -0.291 RESID 9 (K): CB 33.680 33.680 31.532 2.147 RESID 9 (K): H 8.363 8.363 8.223 0.140 RESID 10 (T): N 117.787 117.787 117.217 0.570 RESID 10 (T): HA 4.357 4.357 4.357 0.000 RESID 10 (T): CA 61.620 61.620 61.403 0.217 RESID 10 (T): CB 70.393 70.393 70.179 0.214 RESID 10 (T): H 8.675 8.675 8.424 0.251 RESID 11 (R): N 123.980 123.980 124.199 -0.219 RESID 11 (R): HA 5.043 5.043 5.241 -0.198 RESID 11 (R): CA 55.142 55.142 54.423 0.719 RESID 11 (R): CB 32.130 32.130 32.505 -0.375 RESID 11 (R): H 8.322 8.322 8.288 0.034 RESID 12 (V): N 124.311 124.311 123.561 0.750 RESID 12 (V): HA 4.410 4.410 4.523 -0.113 RESID 12 (V): CA 60.866 60.866 60.237 0.629 RESID 12 (V): CB 35.447 35.447 35.674 -0.227 RESID 12 (V): H 8.853 8.853 9.157 -0.304 RESID 13 (S): N 122.286 122.286 124.496 -2.210 RESID 13 (S): HA 5.435 5.435 4.999 0.436 RESID 13 (S): CA 57.199 57.199 58.150 -0.951 RESID 13 (S): CB 63.535 63.535 63.213 0.322 RESID 13 (S): H 8.581 8.581 8.609 -0.028 RESID 14 (V): N 119.340 119.340 122.029 -2.689 RESID 14 (V): HA 4.491 4.491 4.507 -0.016 RESID 14 (V): CA 56.271 56.271 59.502 -3.231 RESID 14 (V): CB 35.709 35.709 34.672 1.037 RESID 14 (V): H 9.154 9.154 8.790 0.364 RESID 15 (R): N 123.689 123.689 125.322 -1.633 RESID 15 (R): HA 5.333 5.333 4.708 0.625 RESID 15 (R): CA 54.830 54.830 55.789 -0.959 RESID 15 (R): CB 31.780 31.780 31.078 0.702 RESID 15 (R): H 8.467 8.467 8.524 -0.057 RESID 16 (I): N 125.117 125.117 126.615 -1.498 RESID 16 (I): HA 4.189 4.189 4.406 -0.217 RESID 16 (I): CA 61.240 61.240 61.133 0.107 RESID 16 (I): CB 41.680 41.680 40.682 0.998 RESID 16 (I): H 9.174 9.174 9.044 0.130 RESID 17 (Y): N 137.064 137.064 128.622 8.442 RESID 17 (Y): HA 3.836 3.836 4.229 -0.393 RESID 17 (Y): CA 59.876 59.876 59.724 0.152 RESID 17 (Y): CB 39.379 39.379 36.792 2.587 RESID 17 (Y): H 10.623 10.623 9.724 0.899 RESID 18 (G): N 102.991 102.991 105.002 -2.011 RESID 18 (G): CA 45.674 45.674 45.090 0.584 RESID 18 (G): H 8.604 8.604 8.676 -0.072 RESID 19 (Q): N 119.104 119.104 122.292 -3.188 RESID 19 (Q): HA 4.566 4.566 4.438 0.128 RESID 19 (Q): CA 53.719 53.719 54.447 -0.728 RESID 19 (Q): CB 32.230 32.230 29.549 2.681 RESID 19 (Q): H 7.724 7.724 7.832 -0.108 RESID 20 (D): N 121.913 121.913 119.853 2.060 RESID 20 (D): HA 5.340 5.340 5.290 0.050 RESID 20 (D): CA 54.370 54.370 52.619 1.751 RESID 20 (D): CB 42.600 42.600 42.916 -0.316 RESID 20 (D): H 8.217 8.217 8.224 -0.007 RESID 21 (Y): N 120.801 120.801 119.970 0.831 RESID 21 (Y): HA 4.538 4.538 4.757 -0.219 RESID 21 (Y): CA 57.640 57.640 56.472 1.168 RESID 21 (Y): CB 42.201 42.201 42.100 0.101 RESID 21 (Y): H 9.330 9.330 8.911 0.419 RESID 22 (T): N 118.813 118.813 119.300 -0.487 RESID 22 (T): HA 4.390 4.390 4.664 -0.274 RESID 22 (T): CA 63.230 63.230 62.242 0.988 RESID 22 (T): CB 69.380 69.380 67.504 1.876 RESID 22 (T): H 8.888 8.888 8.791 0.097 RESID 23 (I): N 129.291 129.291 121.269 8.022 RESID 23 (I): HA 4.268 4.268 4.725 -0.457 RESID 23 (I): CA 59.121 59.121 59.146 -0.025 RESID 23 (I): CB 37.060 37.060 40.666 -3.606 RESID 23 (I): H 9.212 9.212 8.791 0.421 RESID 24 (V): N 127.112 127.112 121.459 5.653 RESID 24 (V): HA 5.073 5.073 4.227 0.846 RESID 24 (V): CA 60.246 60.246 63.096 -2.850 RESID 24 (V): CB 33.415 33.415 31.495 1.919 RESID 24 (V): H 8.345 8.345 8.465 -0.120 RESID 25 (G): N 113.745 113.745 114.454 -0.709 RESID 25 (G): CA 45.920 45.920 44.169 1.751 RESID 25 (G): H 8.540 8.540 8.579 -0.039 RESID 26 (A): N 123.321 123.321 123.663 -0.342 RESID 26 (A): HA 4.644 4.644 4.361 0.283 RESID 26 (A): CA 51.639 51.639 51.923 -0.284 RESID 26 (A): CB 19.725 19.725 16.579 3.146 RESID 26 (A): H 8.593 8.593 8.372 0.221 RESID 27 (E): N 118.135 118.135 120.512 -2.377 RESID 27 (E): HA 4.302 4.302 4.377 -0.075 RESID 27 (E): CA 55.670 55.670 55.908 -0.238 RESID 27 (E): CB 30.724 30.724 30.216 0.508 RESID 27 (E): H 8.120 8.120 8.267 -0.147 RESID 28 (S): N 115.651 115.651 116.411 -0.760 RESID 28 (S): HA 4.700 4.700 4.979 -0.279 RESID 28 (S): CA 56.044 56.044 54.701 1.343 RESID 28 (S): H 8.723 8.723 8.096 0.627 RESID 29 (P): HA 4.111 4.111 4.367 -0.256 RESID 29 (P): CA 65.792 65.792 64.638 1.154 RESID 29 (P): CB 31.750 31.750 31.924 -0.174 RESID 30 (A): N 117.252 117.252 120.329 -3.077 RESID 30 (A): HA 4.028 4.028 4.301 -0.273 RESID 30 (A): CA 55.258 55.258 54.203 1.055 RESID 30 (A): CB 18.240 18.240 18.720 -0.479 RESID 30 (A): H 7.994 7.994 7.737 0.257 RESID 31 (H): N 119.161 119.161 119.415 -0.254 RESID 31 (H): HA 4.278 4.278 4.281 -0.003 RESID 31 (H): CA 59.697 59.697 60.359 -0.662 RESID 31 (H): CB 30.320 30.320 29.814 0.505 RESID 31 (H): H 7.902 7.902 7.748 0.154 RESID 32 (I): N 118.000 118.000 115.881 2.119 RESID 32 (I): HA 3.478 3.478 3.838 -0.360 RESID 32 (I): CA 63.480 63.480 64.744 -1.264 RESID 32 (I): CB 36.290 36.290 37.360 -1.070 RESID 32 (I): H 8.092 8.092 8.138 -0.046 RESID 33 (R): N 118.612 118.612 119.382 -0.770 RESID 33 (R): HA 3.911 3.911 4.213 -0.302 RESID 33 (R): CA 60.741 60.741 58.497 2.244 RESID 33 (R): CB 29.839 29.839 29.740 0.099 RESID 33 (R): H 8.436 8.436 7.458 0.978 RESID 34 (L): N 122.935 122.935 120.414 2.521 RESID 34 (L): HA 4.154 4.154 4.176 -0.022 RESID 34 (L): CA 57.400 57.400 57.721 -0.321 RESID 34 (L): CB 41.998 41.998 41.720 0.278 RESID 34 (L): H 7.565 7.565 7.559 0.006 RESID 35 (V): N 121.579 121.579 120.128 1.451 RESID 35 (V): HA 3.333 3.333 3.518 -0.185 RESID 35 (V): CA 66.440 66.440 67.630 -1.190 RESID 35 (V): CB 31.149 31.149 31.313 -0.164 RESID 35 (V): H 8.414 8.414 8.167 0.247 RESID 36 (A): N 121.368 121.368 120.652 0.716 RESID 36 (A): HA 3.794 3.794 4.125 -0.331 RESID 36 (A): CA 55.555 55.555 55.134 0.421 RESID 36 (A): CB 18.310 18.310 18.107 0.203 RESID 36 (A): H 8.791 8.791 7.579 1.212 RESID 37 (A): N 119.373 119.373 122.321 -2.948 RESID 37 (A): HA 4.305 4.305 4.043 0.262 RESID 37 (A): CA 54.825 54.825 55.151 -0.327 RESID 37 (A): CB 18.020 18.020 18.461 -0.441 RESID 37 (A): H 7.648 7.648 7.575 0.073 RESID 38 (F): N 120.906 120.906 118.567 2.339 RESID 38 (F): HA 4.449 4.449 4.214 0.235 RESID 38 (F): CA 61.148 61.148 61.918 -0.770 RESID 38 (F): CB 39.350 39.350 39.407 -0.057 RESID 38 (F): H 7.923 7.923 8.501 -0.578 RESID 39 (V): N 119.731 119.731 118.394 1.337 RESID 39 (V): HA 3.219 3.219 3.736 -0.517 RESID 39 (V): CA 67.520 67.520 65.831 1.689 RESID 39 (V): CB 32.059 32.059 31.321 0.738 RESID 39 (V): H 8.482 8.482 7.337 1.145 RESID 40 (D): N 120.200 120.200 120.952 -0.752 RESID 40 (D): HA 4.449 4.449 4.530 -0.081 RESID 40 (D): CA 58.600 58.600 58.244 0.356 RESID 40 (D): CB 43.300 43.300 41.164 2.136 RESID 40 (D): H 8.851 8.851 8.797 0.054 RESID 41 (D): N 120.967 120.967 119.749 1.218 RESID 41 (D): HA 4.532 4.532 4.452 0.080 RESID 41 (D): CA 57.860 57.860 57.071 0.789 RESID 41 (D): CB 40.560 40.560 41.198 -0.638 RESID 41 (D): H 8.743 8.743 8.313 0.430 RESID 42 (K): N 120.600 120.600 120.175 0.425 RESID 42 (K): HA 3.967 3.967 4.221 -0.254 RESID 42 (K): CA 57.880 57.880 59.016 -1.136 RESID 42 (K): CB 31.440 31.440 32.481 -1.041 RESID 42 (K): H 7.990 7.990 7.345 0.645 RESID 43 (M): N 119.600 119.600 116.648 2.952 RESID 43 (M): HA 3.957 3.957 4.179 -0.222 RESID 43 (M): CA 55.600 55.600 59.308 -3.708 RESID 43 (M): CB 33.950 33.950 32.463 1.487 RESID 43 (M): H 8.844 8.844 8.398 0.446 RESID 44 (H): N 115.981 115.981 117.518 -1.537 RESID 44 (H): HA 4.408 4.408 4.547 -0.139 RESID 44 (H): CA 61.250 61.250 60.585 0.665 RESID 44 (H): CB 28.045 28.045 29.934 -1.889 RESID 44 (H): H 8.296 8.296 7.963 0.333 RESID 45 (E): N 122.501 122.501 119.504 2.997 RESID 45 (E): HA 4.034 4.034 4.149 -0.115 RESID 45 (E): CA 59.580 59.580 58.522 1.058 RESID 45 (E): CB 29.533 29.533 28.809 0.724 RESID 45 (E): H 8.399 8.399 7.976 0.423 RESID 46 (F): N 118.451 118.451 117.883 0.568 RESID 46 (F): HA 4.183 4.183 4.670 -0.487 RESID 46 (F): CA 61.689 61.689 58.971 2.718 RESID 46 (F): CB 38.979 38.979 40.430 -1.451 RESID 46 (F): H 8.320 8.320 7.340 0.980 RESID 47 (S): N 114.878 114.878 115.685 -0.807 RESID 47 (S): HA 4.111 4.111 4.209 -0.098 RESID 47 (S): CA 60.281 60.281 61.702 -1.421 RESID 47 (S): CB 63.321 63.321 63.049 0.272 RESID 47 (S): H 8.278 8.278 7.959 0.319 RESID 48 (E): N 118.579 118.579 116.688 1.891 RESID 48 (E): HA 4.059 4.059 4.645 -0.586 RESID 48 (E): CA 58.641 58.641 56.789 1.852 RESID 48 (E): CB 29.720 29.720 29.735 -0.015 RESID 48 (E): H 7.651 7.651 8.308 -0.657 RESID 49 (K): N 116.048 116.048 119.269 -3.221 RESID 49 (K): HA 4.211 4.211 4.421 -0.210 RESID 49 (K): CA 57.580 57.580 56.169 1.411 RESID 49 (K): CB 33.450 33.450 33.741 -0.291 RESID 49 (K): H 7.281 7.281 7.872 -0.591 RESID 50 (Q): N 117.953 117.953 117.182 0.771 RESID 50 (Q): HA 4.249 4.249 4.092 0.157 RESID 50 (Q): CA 55.610 55.610 55.756 -0.146 RESID 50 (Q): CB 30.050 30.050 26.843 3.208 RESID 50 (Q): H 7.930 7.930 8.168 -0.238 RESID 51 (P): HA 4.597 4.597 4.224 0.373 RESID 51 (P): CA 63.600 63.600 64.948 -1.348 RESID 51 (P): CB 32.522 32.522 32.044 0.478 RESID 52 (M): N 115.230 115.230 114.141 1.089 RESID 52 (M): HA 4.513 4.513 4.597 -0.084 RESID 52 (M): CA 55.505 55.505 54.797 0.708 RESID 52 (M): CB 30.920 30.920 34.085 -3.165 RESID 52 (M): H 8.558 8.558 7.902 0.656 RESID 53 (L): N 120.540 120.540 118.937 1.603 RESID 53 (L): HA 4.252 4.252 4.034 0.218 RESID 53 (L): CA 55.690 55.690 55.275 0.415 RESID 53 (L): CB 42.728 42.728 41.153 1.575 RESID 53 (L): H 7.557 7.557 7.879 -0.322 RESID 54 (D): N 121.294 121.294 117.477 3.817 RESID 54 (D): HA 4.640 4.640 4.836 -0.196 RESID 54 (D): CA 52.280 52.280 52.784 -0.504 RESID 54 (D): CB 41.330 41.330 42.929 -1.599 RESID 54 (D): H 7.941 7.941 7.796 0.145 RESID 55 (V): N 118.701 118.701 122.293 -3.592 RESID 55 (V): HA 4.277 4.277 3.896 0.381 RESID 55 (V): CA 62.510 62.510 67.116 -4.606 RESID 55 (V): CB 29.900 29.900 30.122 -0.222 RESID 55 (V): H 8.444 8.444 8.660 -0.216 RESID 56 (P): HA 3.981 3.981 4.232 -0.251 RESID 56 (P): CA 66.840 66.840 65.740 1.100 RESID 56 (P): CB 30.875 30.875 31.161 -0.286 RESID 57 (K): N 114.335 114.335 116.289 -1.954 RESID 57 (K): HA 4.213 4.213 4.128 0.085 RESID 57 (K): CA 60.027 60.027 58.513 1.514 RESID 57 (K): CB 33.700 33.700 31.780 1.920 RESID 57 (K): H 7.224 7.224 8.001 -0.777 RESID 58 (L): N 119.010 119.010 119.687 -0.677 RESID 58 (L): HA 3.714 3.714 4.144 -0.430 RESID 58 (L): CA 57.900 57.900 56.979 0.921 RESID 58 (L): CB 42.966 42.966 42.355 0.611 RESID 58 (L): H 8.369 8.369 7.482 0.887 RESID 59 (A): N 122.559 122.559 122.109 0.450 RESID 59 (A): HA 3.720 3.720 3.948 -0.228 RESID 59 (A): CA 55.510 55.510 54.983 0.527 RESID 59 (A): CB 19.020 19.020 18.272 0.748 RESID 59 (A): H 8.686 8.686 7.680 1.006 RESID 60 (V): N 118.664 118.664 118.952 -0.288 RESID 60 (V): HA 3.251 3.251 3.768 -0.517 RESID 60 (V): CA 67.397 67.397 64.786 2.611 RESID 60 (V): CB 31.340 31.340 31.066 0.274 RESID 60 (V): H 7.777 7.777 7.857 -0.080 RESID 61 (L): N 118.415 118.415 119.392 -0.977 RESID 61 (L): HA 3.553 3.553 3.964 -0.411 RESID 61 (L): CA 58.150 58.150 58.279 -0.129 RESID 61 (L): CB 40.340 40.340 41.309 -0.969 RESID 61 (L): H 8.328 8.328 7.633 0.695 RESID 62 (T): N 117.416 117.416 113.172 4.244 RESID 62 (T): HA 4.130 4.130 3.912 0.218 RESID 62 (T): CA 67.220 67.220 65.493 1.728 RESID 62 (T): CB 68.364 68.364 68.097 0.267 RESID 62 (T): H 7.787 7.787 7.448 0.339 RESID 63 (A): N 124.319 124.319 124.843 -0.524 RESID 63 (A): HA 3.746 3.746 4.085 -0.339 RESID 63 (A): CA 56.243 56.243 55.120 1.123 RESID 63 (A): CB 17.121 17.121 17.914 -0.793 RESID 63 (A): H 8.175 8.175 7.384 0.791 RESID 64 (V): N 116.756 116.756 118.645 -1.889 RESID 64 (V): HA 3.324 3.324 3.668 -0.344 RESID 64 (V): CA 66.543 66.543 65.672 0.871 RESID 64 (V): CB 31.340 31.340 31.750 -0.410 RESID 64 (V): H 8.422 8.422 8.008 0.414 RESID 65 (Q): N 120.091 120.091 120.074 0.017 RESID 65 (Q): HA 4.015 4.015 4.164 -0.149 RESID 65 (Q): CA 59.290 59.290 58.750 0.540 RESID 65 (Q): CB 28.450 28.450 28.935 -0.485 RESID 65 (Q): H 7.924 7.924 7.457 0.467 RESID 66 (I): N 118.358 118.358 120.643 -2.285 RESID 66 (I): HA 3.526 3.526 3.864 -0.338 RESID 66 (I): CA 65.305 65.305 65.063 0.242 RESID 66 (I): H 8.441 8.441 8.579 -0.138 RESID 67 (A): N 121.518 121.518 121.879 -0.361 RESID 67 (A): HA 4.025 4.025 4.018 0.007 RESID 67 (A): CA 55.501 55.501 55.751 -0.250 RESID 67 (A): CB 19.668 19.668 18.184 1.484 RESID 67 (A): H 8.947 8.947 7.887 1.060 RESID 68 (S): N 112.523 112.523 114.598 -2.075 RESID 68 (S): HA 4.174 4.174 4.100 0.074 RESID 68 (S): CA 61.429 61.429 62.228 -0.799 RESID 68 (S): CB 63.011 63.011 62.625 0.386 RESID 68 (S): H 8.492 8.492 7.764 0.728 RESID 69 (E): N 117.397 117.397 122.511 -5.114 RESID 69 (E): HA 3.998 3.998 3.972 0.026 RESID 69 (E): CA 59.181 59.181 59.480 -0.299 RESID 69 (E): CB 28.760 28.760 29.650 -0.890 RESID 69 (E): H 7.579 7.579 8.365 -0.786 RESID 70 (Y): N 120.853 120.853 118.113 2.740 RESID 70 (Y): HA 4.352 4.352 4.478 -0.126 RESID 70 (Y): CA 60.530 60.530 60.783 -0.253 RESID 70 (Y): CB 38.480 38.480 38.881 -0.401 RESID 70 (Y): H 8.635 8.635 7.955 0.680 RESID 71 (L): N 119.400 119.400 121.536 -2.136 RESID 71 (L): HA 3.554 3.554 3.886 -0.332 RESID 71 (L): CA 58.368 58.368 58.540 -0.172 RESID 71 (L): CB 40.564 40.564 42.081 -1.518 RESID 71 (L): H 8.836 8.836 8.532 0.304 RESID 72 (K): N 119.127 119.127 118.471 0.656 RESID 72 (K): HA 4.095 4.095 4.062 0.033 RESID 72 (K): CA 59.780 59.780 59.083 0.697 RESID 72 (K): CB 32.640 32.640 32.031 0.609 RESID 72 (K): H 7.957 7.957 7.890 0.067 RESID 73 (L): N 122.487 122.487 118.953 3.534 RESID 73 (L): HA 4.127 4.127 4.365 -0.238 RESID 73 (L): CA 57.340 57.340 56.424 0.916 RESID 73 (L): CB 41.020 41.020 42.383 -1.363 RESID 73 (L): H 8.033 8.033 7.271 0.762 RESID 74 (K): N 120.309 120.309 119.088 1.221 RESID 74 (K): HA 3.759 3.759 4.242 -0.483 RESID 74 (K): CA 60.700 60.700 59.003 1.697 RESID 74 (K): CB 32.140 32.140 32.468 -0.328 RESID 74 (K): H 8.750 8.750 7.658 1.092 RESID 75 (E): N 118.296 118.296 119.947 -1.651 RESID 75 (E): HA 4.098 4.098 4.052 0.046 RESID 75 (E): CA 59.330 59.330 59.338 -0.008 RESID 75 (E): CB 29.500 29.500 28.947 0.553 RESID 75 (E): H 7.274 7.274 8.271 -0.997 RESID 76 (E): N 120.788 120.788 119.013 1.775 RESID 76 (E): HA 4.152 4.152 4.075 0.077 RESID 76 (E): CA 59.082 59.082 58.864 0.218 RESID 76 (E): CB 29.235 29.235 29.088 0.147 RESID 76 (E): H 7.756 7.756 7.901 -0.145 RESID 77 (Y): N 121.399 121.399 122.419 -1.020 RESID 77 (Y): HA 4.210 4.210 4.209 0.001 RESID 77 (Y): CA 61.704 61.704 60.368 1.336 RESID 77 (Y): CB 38.889 38.889 38.344 0.545 RESID 77 (Y): H 9.401 9.401 7.565 1.836 RESID 78 (Q): N 118.068 118.068 116.256 1.812 RESID 78 (Q): HA 3.784 3.784 3.854 -0.070 RESID 78 (Q): CA 58.915 58.915 58.227 0.688 RESID 78 (Q): CB 27.880 27.880 28.157 -0.277 RESID 78 (Q): H 8.169 8.169 7.720 0.449 RESID 79 (R): N 118.446 118.446 118.541 -0.095 RESID 79 (R): HA 4.045 4.045 4.343 -0.298 RESID 79 (R): CA 59.310 59.310 56.583 2.727 RESID 79 (R): CB 30.220 30.220 30.379 -0.159 RESID 79 (R): H 7.814 7.814 7.483 0.331 RESID 80 (L): N 121.039 121.039 122.071 -1.032 RESID 80 (L): HA 4.130 4.130 4.058 0.072 RESID 80 (L): CA 57.689 57.689 58.099 -0.410 RESID 80 (L): CB 41.670 41.670 42.002 -0.332 RESID 80 (L): H 7.989 7.989 8.638 -0.649 RESID 81 (R): N 117.498 117.498 116.413 1.085 RESID 81 (R): HA 3.717 3.717 4.131 -0.414 RESID 81 (R): CA 59.030 59.030 58.595 0.435 RESID 81 (R): CB 29.500 29.500 30.266 -0.766 RESID 81 (R): H 8.241 8.241 7.606 0.635 RESID 82 (E): N 117.300 117.300 118.537 -1.237 RESID 82 (E): HA 4.060 4.060 4.203 -0.143 RESID 82 (E): CA 58.205 58.205 58.347 -0.142 RESID 82 (E): CB 29.539 29.539 29.682 -0.143 RESID 82 (E): H 7.671 7.671 7.667 0.004 RESID 83 (Q): N 117.205 117.205 118.351 -1.146 RESID 83 (Q): HA 4.192 4.192 4.207 -0.015 RESID 83 (Q): CA 56.940 56.940 58.103 -1.163 RESID 83 (Q): CB 29.110 29.110 28.681 0.429 RESID 83 (Q): H 7.745 7.745 8.529 -0.784 RESID 84 (L): N 120.465 120.465 118.593 1.872 RESID 84 (L): HA 4.301 4.301 4.417 -0.116 RESID 84 (L): CA 55.180 55.180 54.965 0.215 RESID 84 (L): CB 42.190 42.190 42.323 -0.133 RESID 84 (L): H 7.500 7.500 7.916 -0.416 RESID 85 (K): N 126.524 126.524 120.445 6.079 RESID 85 (K): HA 4.063 4.063 4.355 -0.292 RESID 85 (K): CA 57.499 57.499 56.106 1.393 RESID 85 (K): CB 33.640 33.640 33.743 -0.103 RESID 85 (K): H 7.525 7.525 7.375 0.150 N HA C CA CB H RESID 9 (K): 2.010 0.157 ----- -0.291 2.147 0.140 RESID 10 (T): 0.570 0.000 ----- 0.217 0.214 0.251 RESID 11 (R): -0.219 -0.198 ----- 0.719 -0.375 0.034 RESID 12 (V): 0.750 -0.113 ----- 0.629 -0.227 -0.304 RESID 13 (S): -2.210 0.436 ----- -0.951 0.322 -0.028 RESID 14 (V): -2.689 -0.016 ----- -3.231 1.037 0.364 RESID 15 (R): -1.633 0.625 ----- -0.959 0.702 -0.057 RESID 16 (I): -1.498 -0.217 ----- 0.107 0.998 0.130 RESID 17 (Y): 8.442 -0.393 ----- 0.152 2.587 0.899 RESID 18 (G): -2.011 ----- ----- 0.584 ----- -0.072 RESID 19 (Q): -3.188 0.128 ----- -0.728 2.681 -0.108 RESID 20 (D): 2.060 0.050 ----- 1.751 -0.316 -0.007 RESID 21 (Y): 0.831 -0.219 ----- 1.168 0.101 0.419 RESID 22 (T): -0.487 -0.274 ----- 0.988 1.876 0.097 RESID 23 (I): 8.022 -0.457 ----- -0.025 -3.606 0.421 RESID 24 (V): 5.653 0.846 ----- -2.850 1.919 -0.120 RESID 25 (G): -0.709 ----- ----- 1.751 ----- -0.039 RESID 26 (A): -0.342 0.283 ----- -0.284 3.146 0.221 RESID 27 (E): -2.377 -0.075 ----- -0.238 0.508 -0.147 RESID 28 (S): -0.760 -0.279 ----- 1.343 ----- 0.627 RESID 29 (P): ----- -0.256 ----- 1.154 -0.174 ----- RESID 30 (A): -3.077 -0.273 ----- 1.055 -0.479 0.257 RESID 31 (H): -0.254 -0.003 ----- -0.662 0.505 0.154 RESID 32 (I): 2.119 -0.360 ----- -1.264 -1.070 -0.046 RESID 33 (R): -0.770 -0.302 ----- 2.244 0.099 0.978 RESID 34 (L): 2.521 -0.022 ----- -0.321 0.278 0.006 RESID 35 (V): 1.451 -0.185 ----- -1.190 -0.164 0.247 RESID 36 (A): 0.716 -0.331 ----- 0.421 0.203 1.212 RESID 37 (A): -2.948 0.262 ----- -0.327 -0.441 0.073 RESID 38 (F): 2.339 0.235 ----- -0.770 -0.057 -0.578 RESID 39 (V): 1.337 -0.517 ----- 1.689 0.738 1.145 RESID 40 (D): -0.752 -0.081 ----- 0.356 2.136 0.054 RESID 41 (D): 1.218 0.080 ----- 0.789 -0.638 0.430 RESID 42 (K): 0.425 -0.254 ----- -1.136 -1.041 0.645 RESID 43 (M): 2.952 -0.222 ----- -3.708 1.487 0.446 RESID 44 (H): -1.537 -0.139 ----- 0.665 -1.889 0.333 RESID 45 (E): 2.997 -0.115 ----- 1.058 0.724 0.423 RESID 46 (F): 0.568 -0.487 ----- 2.718 -1.451 0.980 RESID 47 (S): -0.807 -0.098 ----- -1.421 0.272 0.319 RESID 48 (E): 1.891 -0.586 ----- 1.852 -0.015 -0.657 RESID 49 (K): -3.221 -0.210 ----- 1.411 -0.291 -0.591 RESID 50 (Q): 0.771 0.157 ----- -0.146 3.208 -0.238 RESID 51 (P): ----- 0.373 ----- -1.348 0.478 ----- RESID 52 (M): 1.089 -0.084 ----- 0.708 -3.165 0.656 RESID 53 (L): 1.603 0.218 ----- 0.415 1.575 -0.322 RESID 54 (D): 3.817 -0.196 ----- -0.504 -1.599 0.145 RESID 55 (V): -3.592 0.381 ----- -4.606 -0.222 -0.216 RESID 56 (P): ----- -0.251 ----- 1.100 -0.286 ----- RESID 57 (K): -1.954 0.085 ----- 1.514 1.920 -0.777 RESID 58 (L): -0.677 -0.430 ----- 0.921 0.611 0.887 RESID 59 (A): 0.450 -0.228 ----- 0.527 0.748 1.006 RESID 60 (V): -0.288 -0.517 ----- 2.611 0.274 -0.080 RESID 61 (L): -0.977 -0.411 ----- -0.129 -0.969 0.695 RESID 62 (T): 4.244 0.218 ----- 1.728 0.267 0.339 RESID 63 (A): -0.524 -0.339 ----- 1.123 -0.793 0.791 RESID 64 (V): -1.889 -0.344 ----- 0.871 -0.410 0.414 RESID 65 (Q): 0.017 -0.149 ----- 0.540 -0.485 0.467 RESID 66 (I): -2.285 -0.338 ----- 0.242 ----- -0.138 RESID 67 (A): -0.361 0.007 ----- -0.250 1.484 1.060 RESID 68 (S): -2.075 0.074 ----- -0.799 0.386 0.728 RESID 69 (E): -5.114 0.026 ----- -0.299 -0.890 -0.786 RESID 70 (Y): 2.740 -0.126 ----- -0.253 -0.401 0.680 RESID 71 (L): -2.136 -0.332 ----- -0.172 -1.518 0.304 RESID 72 (K): 0.656 0.033 ----- 0.697 0.609 0.067 RESID 73 (L): 3.534 -0.238 ----- 0.916 -1.363 0.762 RESID 74 (K): 1.221 -0.483 ----- 1.697 -0.328 1.092 RESID 75 (E): -1.651 0.046 ----- -0.008 0.553 -0.997 RESID 76 (E): 1.775 0.077 ----- 0.218 0.147 -0.145 RESID 77 (Y): -1.020 0.001 ----- 1.336 0.545 1.836 RESID 78 (Q): 1.812 -0.070 ----- 0.688 -0.277 0.449 RESID 79 (R): -0.095 -0.298 ----- 2.727 -0.159 0.331 RESID 80 (L): -1.032 0.072 ----- -0.410 -0.332 -0.649 RESID 81 (R): 1.085 -0.414 ----- 0.435 -0.766 0.635 RESID 82 (E): -1.237 -0.143 ----- -0.142 -0.143 0.004 RESID 83 (Q): -1.146 -0.015 ----- -1.163 0.429 -0.784 RESID 84 (L): 1.872 -0.116 ----- 0.215 -0.133 -0.416 RESID 85 (K): 6.079 -0.292 ----- 1.393 -0.103 0.150 DATA CS_STAT_INFO N RMS: 2.520 ppm Count: 74 Average Difference: -0.299 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 80 Average Difference: 0.094 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 78 Average Difference: -0.227 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 74 Average Difference: -0.149 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 74 Average Difference: -0.223 +/- 0.538 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.494 -0.098 RESID 8 (P): CA 63.046 63.046 62.450 0.596 RESID 8 (P): CB 32.151 32.151 32.396 -0.245 RESID 9 (K): N 121.282 121.282 119.098 2.184 RESID 9 (K): HA 4.373 4.373 4.020 0.353 RESID 9 (K): CA 56.140 56.140 57.090 -0.950 RESID 9 (K): CB 33.680 33.680 31.574 2.106 RESID 9 (K): H 8.363 8.363 8.225 0.138 RESID 10 (T): N 117.787 117.787 118.228 -0.441 RESID 10 (T): HA 4.357 4.357 4.482 -0.125 RESID 10 (T): CA 61.620 61.620 60.046 1.574 RESID 10 (T): CB 70.393 70.393 71.642 -1.249 RESID 10 (T): H 8.675 8.675 8.325 0.350 RESID 11 (R): N 123.980 123.980 125.327 -1.347 RESID 11 (R): HA 5.043 5.043 5.131 -0.088 RESID 11 (R): CA 55.142 55.142 55.087 0.055 RESID 11 (R): CB 32.130 32.130 31.441 0.689 RESID 11 (R): H 8.322 8.322 8.449 -0.127 RESID 12 (V): N 124.311 124.311 121.974 2.337 RESID 12 (V): HA 4.410 4.410 4.483 -0.073 RESID 12 (V): CA 60.866 60.866 60.223 0.643 RESID 12 (V): CB 35.447 35.447 36.036 -0.590 RESID 12 (V): H 8.853 8.853 9.182 -0.329 RESID 13 (S): N 122.286 122.286 123.181 -0.895 RESID 13 (S): HA 5.435 5.435 5.331 0.104 RESID 13 (S): CA 57.199 57.199 57.970 -0.771 RESID 13 (S): CB 63.535 63.535 63.805 -0.270 RESID 13 (S): H 8.581 8.581 8.589 -0.008 RESID 14 (V): N 119.340 119.340 120.392 -1.052 RESID 14 (V): HA 4.491 4.491 4.571 -0.080 RESID 14 (V): CA 56.271 56.271 59.520 -3.249 RESID 14 (V): CB 35.709 35.709 35.379 0.330 RESID 14 (V): H 9.154 9.154 9.129 0.025 RESID 15 (R): N 123.689 123.689 125.395 -1.706 RESID 15 (R): HA 5.333 5.333 5.119 0.214 RESID 15 (R): CA 54.830 54.830 55.571 -0.741 RESID 15 (R): CB 31.780 31.780 31.003 0.777 RESID 15 (R): H 8.467 8.467 8.573 -0.106 RESID 16 (I): N 125.117 125.117 125.456 -0.339 RESID 16 (I): HA 4.189 4.189 4.445 -0.256 RESID 16 (I): CA 61.240 61.240 60.707 0.533 RESID 16 (I): CB 41.680 41.680 40.147 1.533 RESID 16 (I): H 9.174 9.174 9.127 0.047 RESID 17 (Y): N 137.064 137.064 129.109 7.955 RESID 17 (Y): HA 3.836 3.836 4.215 -0.379 RESID 17 (Y): CA 59.876 59.876 59.815 0.062 RESID 17 (Y): CB 39.379 39.379 37.027 2.352 RESID 17 (Y): H 10.623 10.623 9.930 0.693 RESID 18 (G): N 102.991 102.991 103.891 -0.900 RESID 18 (G): CA 45.674 45.674 44.901 0.773 RESID 18 (G): H 8.604 8.604 8.650 -0.046 RESID 19 (Q): N 119.104 119.104 121.160 -2.056 RESID 19 (Q): HA 4.566 4.566 4.576 -0.010 RESID 19 (Q): CA 53.719 53.719 54.207 -0.488 RESID 19 (Q): CB 32.230 32.230 31.874 0.356 RESID 19 (Q): H 7.724 7.724 7.840 -0.116 RESID 20 (D): N 121.913 121.913 123.708 -1.795 RESID 20 (D): HA 5.340 5.340 4.963 0.377 RESID 20 (D): CA 54.370 54.370 53.478 0.891 RESID 20 (D): CB 42.600 42.600 41.790 0.810 RESID 20 (D): H 8.217 8.217 8.322 -0.105 RESID 21 (Y): N 120.801 120.801 125.027 -4.226 RESID 21 (Y): HA 4.538 4.538 4.790 -0.252 RESID 21 (Y): CA 57.640 57.640 56.322 1.317 RESID 21 (Y): CB 42.201 42.201 42.528 -0.327 RESID 21 (Y): H 9.330 9.330 9.138 0.192 RESID 22 (T): N 118.813 118.813 117.221 1.592 RESID 22 (T): HA 4.390 4.390 5.031 -0.641 RESID 22 (T): CA 63.230 63.230 61.425 1.805 RESID 22 (T): CB 69.380 69.380 68.457 0.923 RESID 22 (T): H 8.888 8.888 8.518 0.370 RESID 23 (I): N 129.291 129.291 121.320 7.971 RESID 23 (I): HA 4.268 4.268 4.795 -0.527 RESID 23 (I): CA 59.121 59.121 58.906 0.215 RESID 23 (I): CB 37.060 37.060 41.677 -4.617 RESID 23 (I): H 9.212 9.212 9.196 0.016 RESID 24 (V): N 127.112 127.112 121.168 5.944 RESID 24 (V): HA 5.073 5.073 4.220 0.853 RESID 24 (V): CA 60.246 60.246 62.985 -2.739 RESID 24 (V): CB 33.415 33.415 31.660 1.755 RESID 24 (V): H 8.345 8.345 8.551 -0.206 RESID 25 (G): N 113.745 113.745 117.529 -3.784 RESID 25 (G): CA 45.920 45.920 44.463 1.457 RESID 25 (G): H 8.540 8.540 9.226 -0.686 RESID 26 (A): N 123.321 123.321 125.126 -1.805 RESID 26 (A): HA 4.644 4.644 4.434 0.210 RESID 26 (A): CA 51.639 51.639 52.413 -0.773 RESID 26 (A): CB 19.725 19.725 17.732 1.993 RESID 26 (A): H 8.593 8.593 7.821 0.772 RESID 27 (E): N 118.135 118.135 119.501 -1.366 RESID 27 (E): HA 4.302 4.302 4.501 -0.199 RESID 27 (E): CA 55.670 55.670 56.833 -1.163 RESID 27 (E): CB 30.724 30.724 31.445 -0.721 RESID 27 (E): H 8.120 8.120 8.345 -0.225 RESID 28 (S): N 115.651 115.651 114.191 1.460 RESID 28 (S): HA 4.700 4.700 4.675 0.025 RESID 28 (S): CA 56.044 56.044 56.289 -0.245 RESID 28 (S): H 8.723 8.723 7.825 0.898 RESID 29 (P): HA 4.111 4.111 4.339 -0.228 RESID 29 (P): CA 65.792 65.792 64.915 0.877 RESID 29 (P): CB 31.750 31.750 31.891 -0.141 RESID 30 (A): N 117.252 117.252 120.427 -3.175 RESID 30 (A): HA 4.028 4.028 4.222 -0.194 RESID 30 (A): CA 55.258 55.258 54.255 1.003 RESID 30 (A): CB 18.240 18.240 18.620 -0.380 RESID 30 (A): H 7.994 7.994 7.544 0.450 RESID 31 (H): N 119.161 119.161 120.114 -0.953 RESID 31 (H): HA 4.278 4.278 4.299 -0.021 RESID 31 (H): CA 59.697 59.697 58.418 1.279 RESID 31 (H): CB 30.320 30.320 29.775 0.545 RESID 31 (H): H 7.902 7.902 8.202 -0.300 RESID 32 (I): N 118.000 118.000 115.961 2.039 RESID 32 (I): HA 3.478 3.478 3.825 -0.347 RESID 32 (I): CA 63.480 63.480 64.112 -0.632 RESID 32 (I): CB 36.290 36.290 37.148 -0.858 RESID 32 (I): H 8.092 8.092 7.979 0.113 RESID 33 (R): N 118.612 118.612 118.838 -0.226 RESID 33 (R): HA 3.911 3.911 4.239 -0.328 RESID 33 (R): CA 60.741 60.741 58.733 2.009 RESID 33 (R): CB 29.839 29.839 30.450 -0.611 RESID 33 (R): H 8.436 8.436 7.879 0.557 RESID 34 (L): N 122.935 122.935 117.451 5.484 RESID 34 (L): HA 4.154 4.154 4.589 -0.435 RESID 34 (L): CA 57.400 57.400 57.062 0.338 RESID 34 (L): CB 41.998 41.998 41.885 0.113 RESID 34 (L): H 7.565 7.565 7.819 -0.254 RESID 35 (V): N 121.579 121.579 121.918 -0.339 RESID 35 (V): HA 3.333 3.333 3.622 -0.289 RESID 35 (V): CA 66.440 66.440 67.480 -1.040 RESID 35 (V): CB 31.149 31.149 30.883 0.266 RESID 35 (V): H 8.414 8.414 7.727 0.687 RESID 36 (A): N 121.368 121.368 120.768 0.600 RESID 36 (A): HA 3.794 3.794 4.088 -0.294 RESID 36 (A): CA 55.555 55.555 55.090 0.465 RESID 36 (A): CB 18.310 18.310 18.055 0.255 RESID 36 (A): H 8.791 8.791 8.033 0.758 RESID 37 (A): N 119.373 119.373 121.311 -1.938 RESID 37 (A): HA 4.305 4.305 4.048 0.257 RESID 37 (A): CA 54.825 54.825 54.790 0.035 RESID 37 (A): CB 18.020 18.020 18.374 -0.354 RESID 37 (A): H 7.648 7.648 8.105 -0.457 RESID 38 (F): N 120.906 120.906 119.517 1.389 RESID 38 (F): HA 4.449 4.449 4.229 0.220 RESID 38 (F): CA 61.148 61.148 60.131 1.017 RESID 38 (F): CB 39.350 39.350 39.260 0.090 RESID 38 (F): H 7.923 7.923 7.947 -0.024 RESID 39 (V): N 119.731 119.731 119.584 0.147 RESID 39 (V): HA 3.219 3.219 3.201 0.018 RESID 39 (V): CA 67.520 67.520 66.820 0.700 RESID 39 (V): CB 32.059 32.059 31.349 0.710 RESID 39 (V): H 8.482 8.482 7.469 1.013 RESID 40 (D): N 120.200 120.200 120.415 -0.215 RESID 40 (D): HA 4.449 4.449 4.394 0.055 RESID 40 (D): CA 58.600 58.600 58.254 0.346 RESID 40 (D): CB 43.300 43.300 40.981 2.319 RESID 40 (D): H 8.851 8.851 8.176 0.675 RESID 41 (D): N 120.967 120.967 120.631 0.336 RESID 41 (D): HA 4.532 4.532 4.289 0.243 RESID 41 (D): CA 57.860 57.860 57.361 0.499 RESID 41 (D): CB 40.560 40.560 40.875 -0.315 RESID 41 (D): H 8.743 8.743 7.991 0.752 RESID 42 (K): N 120.600 120.600 119.135 1.465 RESID 42 (K): HA 3.967 3.967 3.766 0.201 RESID 42 (K): CA 57.880 57.880 58.679 -0.799 RESID 42 (K): CB 31.440 31.440 31.969 -0.529 RESID 42 (K): H 7.990 7.990 7.482 0.508 RESID 43 (M): N 119.600 119.600 117.684 1.916 RESID 43 (M): HA 3.957 3.957 4.056 -0.099 RESID 43 (M): CA 55.600 55.600 59.476 -3.876 RESID 43 (M): CB 33.950 33.950 32.500 1.450 RESID 43 (M): H 8.844 8.844 8.457 0.387 RESID 44 (H): N 115.981 115.981 119.778 -3.797 RESID 44 (H): HA 4.408 4.408 4.333 0.075 RESID 44 (H): CA 61.250 61.250 60.650 0.600 RESID 44 (H): CB 28.045 28.045 30.394 -2.349 RESID 44 (H): H 8.296 8.296 8.602 -0.306 RESID 45 (E): N 122.501 122.501 116.222 6.279 RESID 45 (E): HA 4.034 4.034 4.308 -0.274 RESID 45 (E): CA 59.580 59.580 57.434 2.146 RESID 45 (E): CB 29.533 29.533 29.700 -0.167 RESID 45 (E): H 8.399 8.399 8.006 0.393 RESID 46 (F): N 118.451 118.451 117.091 1.360 RESID 46 (F): HA 4.183 4.183 4.728 -0.545 RESID 46 (F): CA 61.689 61.689 58.207 3.482 RESID 46 (F): CB 38.979 38.979 39.961 -0.982 RESID 46 (F): H 8.320 8.320 7.417 0.903 RESID 47 (S): N 114.878 114.878 115.906 -1.028 RESID 47 (S): HA 4.111 4.111 4.219 -0.108 RESID 47 (S): CA 60.281 60.281 61.836 -1.555 RESID 47 (S): CB 63.321 63.321 62.720 0.601 RESID 47 (S): H 8.278 8.278 8.541 -0.263 RESID 48 (E): N 118.579 118.579 119.595 -1.016 RESID 48 (E): HA 4.059 4.059 4.249 -0.190 RESID 48 (E): CA 58.641 58.641 58.443 0.198 RESID 48 (E): CB 29.720 29.720 29.123 0.597 RESID 48 (E): H 7.651 7.651 8.303 -0.652 RESID 49 (K): N 116.048 116.048 117.520 -1.472 RESID 49 (K): HA 4.211 4.211 4.274 -0.063 RESID 49 (K): CA 57.580 57.580 55.164 2.416 RESID 49 (K): CB 33.450 33.450 31.986 1.464 RESID 49 (K): H 7.281 7.281 7.577 -0.296 RESID 50 (Q): N 117.953 117.953 116.838 1.115 RESID 50 (Q): HA 4.249 4.249 4.028 0.221 RESID 50 (Q): CA 55.610 55.610 55.835 -0.225 RESID 50 (Q): CB 30.050 30.050 26.261 3.789 RESID 50 (Q): H 7.930 7.930 7.449 0.480 RESID 51 (P): HA 4.597 4.597 4.226 0.371 RESID 51 (P): CA 63.600 63.600 64.989 -1.389 RESID 51 (P): CB 32.522 32.522 31.976 0.546 RESID 52 (M): N 115.230 115.230 114.933 0.297 RESID 52 (M): HA 4.513 4.513 4.702 -0.189 RESID 52 (M): CA 55.505 55.505 54.203 1.302 RESID 52 (M): CB 30.920 30.920 32.356 -1.436 RESID 52 (M): H 8.558 8.558 7.882 0.676 RESID 53 (L): N 120.540 120.540 118.822 1.718 RESID 53 (L): HA 4.252 4.252 3.963 0.289 RESID 53 (L): CA 55.690 55.690 55.220 0.470 RESID 53 (L): CB 42.728 42.728 40.829 1.899 RESID 53 (L): H 7.557 7.557 7.879 -0.322 RESID 54 (D): N 121.294 121.294 117.479 3.815 RESID 54 (D): HA 4.640 4.640 4.840 -0.200 RESID 54 (D): CA 52.280 52.280 52.970 -0.690 RESID 54 (D): CB 41.330 41.330 43.166 -1.836 RESID 54 (D): H 7.941 7.941 7.683 0.258 RESID 55 (V): N 118.701 118.701 124.077 -5.376 RESID 55 (V): HA 4.277 4.277 3.869 0.408 RESID 55 (V): CA 62.510 62.510 66.642 -4.132 RESID 55 (V): CB 29.900 29.900 29.856 0.044 RESID 55 (V): H 8.444 8.444 8.642 -0.198 RESID 56 (P): HA 3.981 3.981 4.125 -0.144 RESID 56 (P): CA 66.840 66.840 65.900 0.940 RESID 56 (P): CB 30.875 30.875 30.976 -0.101 RESID 57 (K): N 114.335 114.335 116.454 -2.119 RESID 57 (K): HA 4.213 4.213 4.192 0.021 RESID 57 (K): CA 60.027 60.027 57.836 2.191 RESID 57 (K): CB 33.700 33.700 31.396 2.304 RESID 57 (K): H 7.224 7.224 7.894 -0.670 RESID 58 (L): N 119.010 119.010 121.116 -2.106 RESID 58 (L): HA 3.714 3.714 4.222 -0.508 RESID 58 (L): CA 57.900 57.900 56.829 1.071 RESID 58 (L): CB 42.966 42.966 41.061 1.905 RESID 58 (L): H 8.369 8.369 7.689 0.680 RESID 59 (A): N 122.559 122.559 121.843 0.716 RESID 59 (A): HA 3.720 3.720 4.075 -0.355 RESID 59 (A): CA 55.510 55.510 54.912 0.598 RESID 59 (A): CB 19.020 19.020 18.584 0.436 RESID 59 (A): H 8.686 8.686 8.186 0.500 RESID 60 (V): N 118.664 118.664 115.104 3.560 RESID 60 (V): HA 3.251 3.251 3.883 -0.632 RESID 60 (V): CA 67.397 67.397 65.097 2.300 RESID 60 (V): CB 31.340 31.340 30.899 0.441 RESID 60 (V): H 7.777 7.777 7.515 0.262 RESID 61 (L): N 118.415 118.415 121.827 -3.412 RESID 61 (L): HA 3.553 3.553 4.151 -0.598 RESID 61 (L): CA 58.150 58.150 58.350 -0.200 RESID 61 (L): CB 40.340 40.340 41.813 -1.474 RESID 61 (L): H 8.328 8.328 7.481 0.847 RESID 62 (T): N 117.416 117.416 114.569 2.847 RESID 62 (T): HA 4.130 4.130 3.960 0.170 RESID 62 (T): CA 67.220 67.220 66.138 1.082 RESID 62 (T): CB 68.364 68.364 67.894 0.470 RESID 62 (T): H 7.787 7.787 7.693 0.094 RESID 63 (A): N 124.319 124.319 124.114 0.205 RESID 63 (A): HA 3.746 3.746 4.075 -0.329 RESID 63 (A): CA 56.243 56.243 54.949 1.294 RESID 63 (A): CB 17.121 17.121 18.131 -1.010 RESID 63 (A): H 8.175 8.175 7.500 0.675 RESID 64 (V): N 116.756 116.756 118.867 -2.111 RESID 64 (V): HA 3.324 3.324 3.752 -0.428 RESID 64 (V): CA 66.543 66.543 65.629 0.914 RESID 64 (V): CB 31.340 31.340 31.852 -0.512 RESID 64 (V): H 8.422 8.422 7.773 0.649 RESID 65 (Q): N 120.091 120.091 120.188 -0.097 RESID 65 (Q): HA 4.015 4.015 4.133 -0.118 RESID 65 (Q): CA 59.290 59.290 59.177 0.113 RESID 65 (Q): CB 28.450 28.450 28.716 -0.266 RESID 65 (Q): H 7.924 7.924 7.488 0.436 RESID 66 (I): N 118.358 118.358 120.326 -1.968 RESID 66 (I): HA 3.526 3.526 3.700 -0.174 RESID 66 (I): CA 65.305 65.305 64.954 0.351 RESID 66 (I): H 8.441 8.441 8.135 0.306 RESID 67 (A): N 121.518 121.518 121.124 0.394 RESID 67 (A): HA 4.025 4.025 4.076 -0.051 RESID 67 (A): CA 55.501 55.501 55.350 0.151 RESID 67 (A): CB 19.668 19.668 18.079 1.589 RESID 67 (A): H 8.947 8.947 7.951 0.996 RESID 68 (S): N 112.523 112.523 114.111 -1.588 RESID 68 (S): HA 4.174 4.174 4.241 -0.067 RESID 68 (S): CA 61.429 61.429 61.649 -0.220 RESID 68 (S): CB 63.011 63.011 62.896 0.115 RESID 68 (S): H 8.492 8.492 7.781 0.711 RESID 69 (E): N 117.397 117.397 119.933 -2.536 RESID 69 (E): HA 3.998 3.998 4.164 -0.166 RESID 69 (E): CA 59.181 59.181 58.064 1.117 RESID 69 (E): CB 28.760 28.760 29.684 -0.924 RESID 69 (E): H 7.579 7.579 7.979 -0.400 RESID 70 (Y): N 120.853 120.853 118.377 2.476 RESID 70 (Y): HA 4.352 4.352 4.547 -0.195 RESID 70 (Y): CA 60.530 60.530 59.934 0.596 RESID 70 (Y): CB 38.480 38.480 39.531 -1.050 RESID 70 (Y): H 8.635 8.635 7.661 0.974 RESID 71 (L): N 119.400 119.400 119.757 -0.357 RESID 71 (L): HA 3.554 3.554 4.038 -0.484 RESID 71 (L): CA 58.368 58.368 57.691 0.677 RESID 71 (L): CB 40.564 40.564 41.908 -1.344 RESID 71 (L): H 8.836 8.836 8.160 0.676 RESID 72 (K): N 119.127 119.127 118.393 0.734 RESID 72 (K): HA 4.095 4.095 4.162 -0.067 RESID 72 (K): CA 59.780 59.780 58.849 0.931 RESID 72 (K): CB 32.640 32.640 32.148 0.492 RESID 72 (K): H 7.957 7.957 7.624 0.333 RESID 73 (L): N 122.487 122.487 122.151 0.336 RESID 73 (L): HA 4.127 4.127 4.190 -0.063 RESID 73 (L): CA 57.340 57.340 58.083 -0.743 RESID 73 (L): CB 41.020 41.020 41.874 -0.854 RESID 73 (L): H 8.033 8.033 7.488 0.545 RESID 74 (K): N 120.309 120.309 117.491 2.818 RESID 74 (K): HA 3.759 3.759 4.169 -0.410 RESID 74 (K): CA 60.700 60.700 59.377 1.323 RESID 74 (K): CB 32.140 32.140 31.887 0.253 RESID 74 (K): H 8.750 8.750 7.633 1.117 RESID 75 (E): N 118.296 118.296 120.864 -2.568 RESID 75 (E): HA 4.098 4.098 4.101 -0.003 RESID 75 (E): CA 59.330 59.330 59.112 0.218 RESID 75 (E): CB 29.500 29.500 29.413 0.087 RESID 75 (E): H 7.274 7.274 7.790 -0.516 RESID 76 (E): N 120.788 120.788 120.110 0.678 RESID 76 (E): HA 4.152 4.152 4.044 0.108 RESID 76 (E): CA 59.082 59.082 59.117 -0.035 RESID 76 (E): CB 29.235 29.235 28.912 0.323 RESID 76 (E): H 7.756 7.756 7.944 -0.188 RESID 77 (Y): N 121.399 121.399 121.840 -0.441 RESID 77 (Y): HA 4.210 4.210 4.185 0.025 RESID 77 (Y): CA 61.704 61.704 60.202 1.502 RESID 77 (Y): CB 38.889 38.889 38.343 0.546 RESID 77 (Y): H 9.401 9.401 7.715 1.686 RESID 78 (Q): N 118.068 118.068 117.558 0.510 RESID 78 (Q): HA 3.784 3.784 3.723 0.061 RESID 78 (Q): CA 58.915 58.915 58.813 0.102 RESID 78 (Q): CB 27.880 27.880 28.248 -0.368 RESID 78 (Q): H 8.169 8.169 7.801 0.368 RESID 79 (R): N 118.446 118.446 120.683 -2.237 RESID 79 (R): HA 4.045 4.045 4.385 -0.340 RESID 79 (R): CA 59.310 59.310 58.345 0.965 RESID 79 (R): CB 30.220 30.220 29.950 0.270 RESID 79 (R): H 7.814 7.814 7.932 -0.118 RESID 80 (L): N 121.039 121.039 120.002 1.037 RESID 80 (L): HA 4.130 4.130 4.214 -0.084 RESID 80 (L): CA 57.689 57.689 57.772 -0.083 RESID 80 (L): CB 41.670 41.670 42.099 -0.429 RESID 80 (L): H 7.989 7.989 8.184 -0.195 RESID 81 (R): N 117.498 117.498 119.065 -1.567 RESID 81 (R): HA 3.717 3.717 4.063 -0.346 RESID 81 (R): CA 59.030 59.030 58.641 0.389 RESID 81 (R): CB 29.500 29.500 30.013 -0.513 RESID 81 (R): H 8.241 8.241 8.262 -0.021 RESID 82 (E): N 117.300 117.300 118.630 -1.330 RESID 82 (E): HA 4.060 4.060 4.104 -0.044 RESID 82 (E): CA 58.205 58.205 58.773 -0.568 RESID 82 (E): CB 29.539 29.539 28.914 0.625 RESID 82 (E): H 7.671 7.671 8.041 -0.370 RESID 83 (Q): N 117.205 117.205 118.107 -0.902 RESID 83 (Q): HA 4.192 4.192 4.229 -0.037 RESID 83 (Q): CA 56.940 56.940 57.474 -0.534 RESID 83 (Q): CB 29.110 29.110 28.721 0.389 RESID 83 (Q): H 7.745 7.745 7.443 0.302 RESID 84 (L): N 120.465 120.465 119.141 1.324 RESID 84 (L): HA 4.301 4.301 4.495 -0.194 RESID 84 (L): CA 55.180 55.180 54.791 0.389 RESID 84 (L): CB 42.190 42.190 41.245 0.945 RESID 84 (L): H 7.500 7.500 7.623 -0.123 RESID 85 (K): N 126.524 126.524 118.549 7.975 RESID 85 (K): HA 4.063 4.063 4.624 -0.561 RESID 85 (K): CA 57.499 57.499 55.110 2.389 RESID 85 (K): CB 33.640 33.640 35.444 -1.804 RESID 85 (K): H 7.525 7.525 7.265 0.260 N HA C CA CB H RESID 9 (K): 2.184 0.353 ----- -0.950 2.106 0.138 RESID 10 (T): -0.441 -0.125 ----- 1.574 -1.249 0.350 RESID 11 (R): -1.347 -0.088 ----- 0.055 0.689 -0.127 RESID 12 (V): 2.337 -0.073 ----- 0.643 -0.590 -0.329 RESID 13 (S): -0.895 0.104 ----- -0.771 -0.270 -0.008 RESID 14 (V): -1.052 -0.080 ----- -3.249 0.330 0.025 RESID 15 (R): -1.706 0.214 ----- -0.741 0.777 -0.106 RESID 16 (I): -0.339 -0.256 ----- 0.533 1.533 0.047 RESID 17 (Y): 7.955 -0.379 ----- 0.062 2.352 0.693 RESID 18 (G): -0.900 ----- ----- 0.773 ----- -0.046 RESID 19 (Q): -2.056 -0.010 ----- -0.488 0.356 -0.116 RESID 20 (D): -1.795 0.377 ----- 0.891 0.810 -0.105 RESID 21 (Y): -4.226 -0.252 ----- 1.317 -0.327 0.192 RESID 22 (T): 1.592 -0.641 ----- 1.805 0.923 0.370 RESID 23 (I): 7.971 -0.527 ----- 0.215 -4.617 0.016 RESID 24 (V): 5.944 0.853 ----- -2.739 1.755 -0.206 RESID 25 (G): -3.784 ----- ----- 1.457 ----- -0.686 RESID 26 (A): -1.805 0.210 ----- -0.773 1.993 0.772 RESID 27 (E): -1.366 -0.199 ----- -1.163 -0.721 -0.225 RESID 28 (S): 1.460 0.025 ----- -0.245 ----- 0.898 RESID 29 (P): ----- -0.228 ----- 0.877 -0.141 ----- RESID 30 (A): -3.175 -0.194 ----- 1.003 -0.380 0.450 RESID 31 (H): -0.953 -0.021 ----- 1.279 0.545 -0.300 RESID 32 (I): 2.039 -0.347 ----- -0.632 -0.858 0.113 RESID 33 (R): -0.226 -0.328 ----- 2.009 -0.611 0.557 RESID 34 (L): 5.484 -0.435 ----- 0.338 0.113 -0.254 RESID 35 (V): -0.339 -0.289 ----- -1.040 0.266 0.687 RESID 36 (A): 0.600 -0.294 ----- 0.465 0.255 0.758 RESID 37 (A): -1.938 0.257 ----- 0.035 -0.354 -0.457 RESID 38 (F): 1.389 0.220 ----- 1.017 0.090 -0.024 RESID 39 (V): 0.147 0.018 ----- 0.700 0.710 1.013 RESID 40 (D): -0.215 0.055 ----- 0.346 2.319 0.675 RESID 41 (D): 0.336 0.243 ----- 0.499 -0.315 0.752 RESID 42 (K): 1.465 0.201 ----- -0.799 -0.529 0.508 RESID 43 (M): 1.916 -0.099 ----- -3.876 1.450 0.387 RESID 44 (H): -3.797 0.075 ----- 0.600 -2.349 -0.306 RESID 45 (E): 6.279 -0.274 ----- 2.146 -0.167 0.393 RESID 46 (F): 1.360 -0.545 ----- 3.482 -0.982 0.903 RESID 47 (S): -1.028 -0.108 ----- -1.555 0.601 -0.263 RESID 48 (E): -1.016 -0.190 ----- 0.198 0.597 -0.652 RESID 49 (K): -1.472 -0.063 ----- 2.416 1.464 -0.296 RESID 50 (Q): 1.115 0.221 ----- -0.225 3.789 0.480 RESID 51 (P): ----- 0.371 ----- -1.389 0.546 ----- RESID 52 (M): 0.297 -0.189 ----- 1.302 -1.436 0.676 RESID 53 (L): 1.718 0.289 ----- 0.470 1.899 -0.322 RESID 54 (D): 3.815 -0.200 ----- -0.690 -1.836 0.258 RESID 55 (V): -5.376 0.408 ----- -4.132 0.044 -0.198 RESID 56 (P): ----- -0.144 ----- 0.940 -0.101 ----- RESID 57 (K): -2.119 0.021 ----- 2.191 2.304 -0.670 RESID 58 (L): -2.106 -0.508 ----- 1.071 1.905 0.680 RESID 59 (A): 0.716 -0.355 ----- 0.598 0.436 0.500 RESID 60 (V): 3.560 -0.632 ----- 2.300 0.441 0.262 RESID 61 (L): -3.412 -0.598 ----- -0.200 -1.474 0.847 RESID 62 (T): 2.847 0.170 ----- 1.082 0.470 0.094 RESID 63 (A): 0.205 -0.329 ----- 1.294 -1.010 0.675 RESID 64 (V): -2.111 -0.428 ----- 0.914 -0.512 0.649 RESID 65 (Q): -0.097 -0.118 ----- 0.113 -0.266 0.436 RESID 66 (I): -1.968 -0.174 ----- 0.351 ----- 0.306 RESID 67 (A): 0.394 -0.051 ----- 0.151 1.589 0.996 RESID 68 (S): -1.588 -0.067 ----- -0.220 0.115 0.711 RESID 69 (E): -2.536 -0.166 ----- 1.117 -0.924 -0.400 RESID 70 (Y): 2.476 -0.195 ----- 0.596 -1.050 0.974 RESID 71 (L): -0.357 -0.484 ----- 0.677 -1.344 0.676 RESID 72 (K): 0.734 -0.067 ----- 0.931 0.492 0.333 RESID 73 (L): 0.336 -0.063 ----- -0.743 -0.854 0.545 RESID 74 (K): 2.818 -0.410 ----- 1.323 0.253 1.117 RESID 75 (E): -2.568 -0.003 ----- 0.218 0.087 -0.516 RESID 76 (E): 0.678 0.108 ----- -0.035 0.323 -0.188 RESID 77 (Y): -0.441 0.025 ----- 1.502 0.546 1.686 RESID 78 (Q): 0.510 0.061 ----- 0.102 -0.368 0.368 RESID 79 (R): -2.237 -0.340 ----- 0.965 0.270 -0.118 RESID 80 (L): 1.037 -0.084 ----- -0.083 -0.429 -0.195 RESID 81 (R): -1.567 -0.346 ----- 0.389 -0.513 -0.021 RESID 82 (E): -1.330 -0.044 ----- -0.568 0.625 -0.370 RESID 83 (Q): -0.902 -0.037 ----- -0.534 0.389 0.302 RESID 84 (L): 1.324 -0.194 ----- 0.389 0.945 -0.123 RESID 85 (K): 7.975 -0.561 ----- 2.389 -1.804 0.260 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 74 Average Difference: -0.222 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 80 Average Difference: 0.092 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 78 Average Difference: -0.293 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 74 Average Difference: -0.147 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 74 Average Difference: -0.228 +/- 0.489 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.550 -0.154 RESID 8 (P): CA 63.046 63.046 62.260 0.786 RESID 8 (P): CB 32.151 32.151 32.499 -0.348 RESID 9 (K): N 121.282 121.282 119.713 1.569 RESID 9 (K): HA 4.373 4.373 4.125 0.248 RESID 9 (K): CA 56.140 56.140 56.828 -0.688 RESID 9 (K): CB 33.680 33.680 32.033 1.647 RESID 9 (K): H 8.363 8.363 8.327 0.036 RESID 10 (T): N 117.787 117.787 117.350 0.437 RESID 10 (T): HA 4.357 4.357 4.507 -0.150 RESID 10 (T): CA 61.620 61.620 60.034 1.586 RESID 10 (T): CB 70.393 70.393 71.622 -1.229 RESID 10 (T): H 8.675 8.675 8.257 0.418 RESID 11 (R): N 123.980 123.980 124.940 -0.960 RESID 11 (R): HA 5.043 5.043 5.106 -0.063 RESID 11 (R): CA 55.142 55.142 54.894 0.248 RESID 11 (R): CB 32.130 32.130 32.168 -0.038 RESID 11 (R): H 8.322 8.322 8.447 -0.125 RESID 12 (V): N 124.311 124.311 121.645 2.666 RESID 12 (V): HA 4.410 4.410 4.524 -0.114 RESID 12 (V): CA 60.866 60.866 60.478 0.388 RESID 12 (V): CB 35.447 35.447 36.225 -0.778 RESID 12 (V): H 8.853 8.853 9.139 -0.286 RESID 13 (S): N 122.286 122.286 124.131 -1.845 RESID 13 (S): HA 5.435 5.435 5.260 0.175 RESID 13 (S): CA 57.199 57.199 57.993 -0.794 RESID 13 (S): CB 63.535 63.535 63.635 -0.100 RESID 13 (S): H 8.581 8.581 8.629 -0.048 RESID 14 (V): N 119.340 119.340 122.213 -2.873 RESID 14 (V): HA 4.491 4.491 4.644 -0.153 RESID 14 (V): CA 56.271 56.271 59.350 -3.079 RESID 14 (V): CB 35.709 35.709 34.609 1.100 RESID 14 (V): H 9.154 9.154 8.891 0.263 RESID 15 (R): N 123.689 123.689 122.980 0.709 RESID 15 (R): HA 5.333 5.333 4.958 0.375 RESID 15 (R): CA 54.830 54.830 55.292 -0.462 RESID 15 (R): CB 31.780 31.780 31.452 0.328 RESID 15 (R): H 8.467 8.467 8.450 0.017 RESID 16 (I): N 125.117 125.117 125.694 -0.577 RESID 16 (I): HA 4.189 4.189 4.441 -0.252 RESID 16 (I): CA 61.240 61.240 61.028 0.212 RESID 16 (I): CB 41.680 41.680 41.324 0.356 RESID 16 (I): H 9.174 9.174 9.172 0.002 RESID 17 (Y): N 137.064 137.064 126.791 10.273 RESID 17 (Y): HA 3.836 3.836 4.225 -0.389 RESID 17 (Y): CA 59.876 59.876 59.798 0.078 RESID 17 (Y): CB 39.379 39.379 37.119 2.260 RESID 17 (Y): H 10.623 10.623 9.387 1.236 RESID 18 (G): N 102.991 102.991 105.160 -2.169 RESID 18 (G): CA 45.674 45.674 44.940 0.734 RESID 18 (G): H 8.604 8.604 8.606 -0.002 RESID 19 (Q): N 119.104 119.104 122.107 -3.003 RESID 19 (Q): HA 4.566 4.566 4.437 0.129 RESID 19 (Q): CA 53.719 53.719 55.228 -1.509 RESID 19 (Q): CB 32.230 32.230 29.978 2.252 RESID 19 (Q): H 7.724 7.724 7.972 -0.248 RESID 20 (D): N 121.913 121.913 119.313 2.600 RESID 20 (D): HA 5.340 5.340 5.201 0.139 RESID 20 (D): CA 54.370 54.370 52.870 1.500 RESID 20 (D): CB 42.600 42.600 42.583 0.017 RESID 20 (D): H 8.217 8.217 8.192 0.025 RESID 21 (Y): N 120.801 120.801 119.750 1.051 RESID 21 (Y): HA 4.538 4.538 4.802 -0.264 RESID 21 (Y): CA 57.640 57.640 56.958 0.682 RESID 21 (Y): CB 42.201 42.201 42.352 -0.151 RESID 21 (Y): H 9.330 9.330 9.142 0.188 RESID 22 (T): N 118.813 118.813 121.562 -2.749 RESID 22 (T): HA 4.390 4.390 4.963 -0.573 RESID 22 (T): CA 63.230 63.230 62.635 0.595 RESID 22 (T): CB 69.380 69.380 68.749 0.631 RESID 22 (T): H 8.888 8.888 8.657 0.231 RESID 23 (I): N 129.291 129.291 123.345 5.946 RESID 23 (I): HA 4.268 4.268 4.776 -0.508 RESID 23 (I): CA 59.121 59.121 58.835 0.286 RESID 23 (I): CB 37.060 37.060 41.282 -4.222 RESID 23 (I): H 9.212 9.212 9.156 0.056 RESID 24 (V): N 127.112 127.112 119.839 7.273 RESID 24 (V): HA 5.073 5.073 4.184 0.889 RESID 24 (V): CA 60.246 60.246 62.731 -2.485 RESID 24 (V): CB 33.415 33.415 31.527 1.888 RESID 24 (V): H 8.345 8.345 8.445 -0.100 RESID 25 (G): N 113.745 113.745 117.214 -3.469 RESID 25 (G): CA 45.920 45.920 44.204 1.716 RESID 25 (G): H 8.540 8.540 8.798 -0.258 RESID 26 (A): N 123.321 123.321 125.267 -1.946 RESID 26 (A): HA 4.644 4.644 4.317 0.327 RESID 26 (A): CA 51.639 51.639 52.073 -0.434 RESID 26 (A): CB 19.725 19.725 17.440 2.285 RESID 26 (A): H 8.593 8.593 8.139 0.454 RESID 27 (E): N 118.135 118.135 122.132 -3.997 RESID 27 (E): HA 4.302 4.302 4.353 -0.051 RESID 27 (E): CA 55.670 55.670 56.604 -0.934 RESID 27 (E): CB 30.724 30.724 30.955 -0.231 RESID 27 (E): H 8.120 8.120 8.074 0.046 RESID 28 (S): N 115.651 115.651 112.534 3.117 RESID 28 (S): HA 4.700 4.700 4.858 -0.158 RESID 28 (S): CA 56.044 56.044 56.644 -0.600 RESID 28 (S): H 8.723 8.723 7.887 0.836 RESID 29 (P): HA 4.111 4.111 4.215 -0.104 RESID 29 (P): CA 65.792 65.792 65.852 -0.060 RESID 29 (P): CB 31.750 31.750 31.838 -0.088 RESID 30 (A): N 117.252 117.252 120.432 -3.180 RESID 30 (A): HA 4.028 4.028 4.201 -0.173 RESID 30 (A): CA 55.258 55.258 54.696 0.562 RESID 30 (A): CB 18.240 18.240 18.062 0.178 RESID 30 (A): H 7.994 7.994 8.424 -0.430 RESID 31 (H): N 119.161 119.161 119.092 0.069 RESID 31 (H): HA 4.278 4.278 4.338 -0.060 RESID 31 (H): CA 59.697 59.697 59.619 0.078 RESID 31 (H): CB 30.320 30.320 29.836 0.484 RESID 31 (H): H 7.902 7.902 8.186 -0.284 RESID 32 (I): N 118.000 118.000 115.000 3.000 RESID 32 (I): HA 3.478 3.478 3.984 -0.506 RESID 32 (I): CA 63.480 63.480 63.602 -0.122 RESID 32 (I): CB 36.290 36.290 37.670 -1.380 RESID 32 (I): H 8.092 8.092 8.418 -0.326 RESID 33 (R): N 118.612 118.612 120.348 -1.736 RESID 33 (R): HA 3.911 3.911 4.201 -0.290 RESID 33 (R): CA 60.741 60.741 58.412 2.329 RESID 33 (R): CB 29.839 29.839 29.956 -0.117 RESID 33 (R): H 8.436 8.436 7.316 1.120 RESID 34 (L): N 122.935 122.935 118.589 4.346 RESID 34 (L): HA 4.154 4.154 4.243 -0.089 RESID 34 (L): CA 57.400 57.400 57.937 -0.537 RESID 34 (L): CB 41.998 41.998 40.914 1.084 RESID 34 (L): H 7.565 7.565 7.497 0.068 RESID 35 (V): N 121.579 121.579 120.694 0.885 RESID 35 (V): HA 3.333 3.333 3.580 -0.247 RESID 35 (V): CA 66.440 66.440 67.404 -0.964 RESID 35 (V): CB 31.149 31.149 31.003 0.146 RESID 35 (V): H 8.414 8.414 7.537 0.877 RESID 36 (A): N 121.368 121.368 121.549 -0.181 RESID 36 (A): HA 3.794 3.794 4.082 -0.288 RESID 36 (A): CA 55.555 55.555 55.221 0.334 RESID 36 (A): CB 18.310 18.310 17.912 0.398 RESID 36 (A): H 8.791 8.791 7.641 1.150 RESID 37 (A): N 119.373 119.373 121.785 -2.412 RESID 37 (A): HA 4.305 4.305 4.053 0.252 RESID 37 (A): CA 54.825 54.825 55.072 -0.247 RESID 37 (A): CB 18.020 18.020 18.553 -0.533 RESID 37 (A): H 7.648 7.648 7.622 0.026 RESID 38 (F): N 120.906 120.906 119.593 1.313 RESID 38 (F): HA 4.449 4.449 4.203 0.246 RESID 38 (F): CA 61.148 61.148 61.377 -0.229 RESID 38 (F): CB 39.350 39.350 39.482 -0.132 RESID 38 (F): H 7.923 7.923 8.356 -0.433 RESID 39 (V): N 119.731 119.731 119.132 0.599 RESID 39 (V): HA 3.219 3.219 3.479 -0.260 RESID 39 (V): CA 67.520 67.520 66.622 0.898 RESID 39 (V): CB 32.059 32.059 30.968 1.091 RESID 39 (V): H 8.482 8.482 7.894 0.588 RESID 40 (D): N 120.200 120.200 119.665 0.535 RESID 40 (D): HA 4.449 4.449 4.421 0.028 RESID 40 (D): CA 58.600 58.600 57.946 0.654 RESID 40 (D): CB 43.300 43.300 41.041 2.259 RESID 40 (D): H 8.851 8.851 8.506 0.345 RESID 41 (D): N 120.967 120.967 120.033 0.934 RESID 41 (D): HA 4.532 4.532 4.436 0.096 RESID 41 (D): CA 57.860 57.860 56.511 1.349 RESID 41 (D): CB 40.560 40.560 40.921 -0.361 RESID 41 (D): H 8.743 8.743 8.080 0.663 RESID 42 (K): N 120.600 120.600 119.328 1.272 RESID 42 (K): HA 3.967 3.967 3.860 0.107 RESID 42 (K): CA 57.880 57.880 58.718 -0.838 RESID 42 (K): CB 31.440 31.440 32.188 -0.748 RESID 42 (K): H 7.990 7.990 7.737 0.253 RESID 43 (M): N 119.600 119.600 118.502 1.098 RESID 43 (M): HA 3.957 3.957 4.077 -0.120 RESID 43 (M): CA 55.600 55.600 59.699 -4.099 RESID 43 (M): CB 33.950 33.950 32.555 1.395 RESID 43 (M): H 8.844 8.844 8.459 0.385 RESID 44 (H): N 115.981 115.981 116.222 -0.241 RESID 44 (H): HA 4.408 4.408 4.666 -0.258 RESID 44 (H): CA 61.250 61.250 57.890 3.360 RESID 44 (H): CB 28.045 28.045 28.769 -0.724 RESID 44 (H): H 8.296 8.296 8.074 0.222 RESID 45 (E): N 122.501 122.501 120.773 1.728 RESID 45 (E): HA 4.034 4.034 3.890 0.144 RESID 45 (E): CA 59.580 59.580 58.694 0.886 RESID 45 (E): CB 29.533 29.533 29.208 0.325 RESID 45 (E): H 8.399 8.399 7.355 1.044 RESID 46 (F): N 118.451 118.451 118.308 0.143 RESID 46 (F): HA 4.183 4.183 4.483 -0.300 RESID 46 (F): CA 61.689 61.689 60.365 1.324 RESID 46 (F): CB 38.979 38.979 38.803 0.176 RESID 46 (F): H 8.320 8.320 8.061 0.259 RESID 47 (S): N 114.878 114.878 114.697 0.181 RESID 47 (S): HA 4.111 4.111 4.232 -0.121 RESID 47 (S): CA 60.281 60.281 61.230 -0.949 RESID 47 (S): CB 63.321 63.321 62.884 0.437 RESID 47 (S): H 8.278 8.278 7.745 0.533 RESID 48 (E): N 118.579 118.579 118.922 -0.343 RESID 48 (E): HA 4.059 4.059 4.253 -0.194 RESID 48 (E): CA 58.641 58.641 58.310 0.331 RESID 48 (E): CB 29.720 29.720 29.867 -0.147 RESID 48 (E): H 7.651 7.651 7.556 0.095 RESID 49 (K): N 116.048 116.048 116.604 -0.556 RESID 49 (K): HA 4.211 4.211 4.299 -0.088 RESID 49 (K): CA 57.580 57.580 56.126 1.454 RESID 49 (K): CB 33.450 33.450 32.978 0.472 RESID 49 (K): H 7.281 7.281 7.529 -0.248 RESID 50 (Q): N 117.953 117.953 116.999 0.954 RESID 50 (Q): HA 4.249 4.249 4.135 0.114 RESID 50 (Q): CA 55.610 55.610 55.526 0.084 RESID 50 (Q): CB 30.050 30.050 27.358 2.692 RESID 50 (Q): H 7.930 7.930 7.716 0.214 RESID 51 (P): HA 4.597 4.597 4.240 0.357 RESID 51 (P): CA 63.600 63.600 64.952 -1.352 RESID 51 (P): CB 32.522 32.522 32.101 0.421 RESID 52 (M): N 115.230 115.230 116.757 -1.527 RESID 52 (M): HA 4.513 4.513 4.667 -0.154 RESID 52 (M): CA 55.505 55.505 54.736 0.769 RESID 52 (M): CB 30.920 30.920 33.359 -2.439 RESID 52 (M): H 8.558 8.558 7.958 0.600 RESID 53 (L): N 120.540 120.540 118.793 1.747 RESID 53 (L): HA 4.252 4.252 4.107 0.145 RESID 53 (L): CA 55.690 55.690 55.505 0.185 RESID 53 (L): CB 42.728 42.728 41.166 1.562 RESID 53 (L): H 7.557 7.557 7.953 -0.396 RESID 54 (D): N 121.294 121.294 118.270 3.024 RESID 54 (D): HA 4.640 4.640 4.750 -0.110 RESID 54 (D): CA 52.280 52.280 53.183 -0.903 RESID 54 (D): CB 41.330 41.330 43.133 -1.803 RESID 54 (D): H 7.941 7.941 7.796 0.145 RESID 55 (V): N 118.701 118.701 125.355 -6.654 RESID 55 (V): HA 4.277 4.277 3.922 0.355 RESID 55 (V): CA 62.510 62.510 66.615 -4.105 RESID 55 (V): CB 29.900 29.900 30.203 -0.303 RESID 55 (V): H 8.444 8.444 8.499 -0.055 RESID 56 (P): HA 3.981 3.981 4.250 -0.269 RESID 56 (P): CA 66.840 66.840 65.945 0.895 RESID 56 (P): CB 30.875 30.875 30.931 -0.056 RESID 57 (K): N 114.335 114.335 115.199 -0.864 RESID 57 (K): HA 4.213 4.213 4.163 0.050 RESID 57 (K): CA 60.027 60.027 57.719 2.308 RESID 57 (K): CB 33.700 33.700 31.293 2.407 RESID 57 (K): H 7.224 7.224 8.485 -1.261 RESID 58 (L): N 119.010 119.010 120.876 -1.866 RESID 58 (L): HA 3.714 3.714 4.159 -0.445 RESID 58 (L): CA 57.900 57.900 57.120 0.781 RESID 58 (L): CB 42.966 42.966 41.901 1.065 RESID 58 (L): H 8.369 8.369 7.615 0.754 RESID 59 (A): N 122.559 122.559 122.378 0.181 RESID 59 (A): HA 3.720 3.720 4.085 -0.365 RESID 59 (A): CA 55.510 55.510 54.930 0.580 RESID 59 (A): CB 19.020 19.020 18.517 0.503 RESID 59 (A): H 8.686 8.686 8.218 0.468 RESID 60 (V): N 118.664 118.664 115.236 3.428 RESID 60 (V): HA 3.251 3.251 3.769 -0.518 RESID 60 (V): CA 67.397 67.397 65.158 2.239 RESID 60 (V): CB 31.340 31.340 30.767 0.573 RESID 60 (V): H 7.777 7.777 7.560 0.217 RESID 61 (L): N 118.415 118.415 121.442 -3.027 RESID 61 (L): HA 3.553 3.553 4.013 -0.460 RESID 61 (L): CA 58.150 58.150 58.042 0.108 RESID 61 (L): CB 40.340 40.340 41.793 -1.453 RESID 61 (L): H 8.328 8.328 7.351 0.977 RESID 62 (T): N 117.416 117.416 112.831 4.585 RESID 62 (T): HA 4.130 4.130 4.025 0.105 RESID 62 (T): CA 67.220 67.220 65.271 1.949 RESID 62 (T): CB 68.364 68.364 68.417 -0.053 RESID 62 (T): H 7.787 7.787 7.826 -0.039 RESID 63 (A): N 124.319 124.319 124.534 -0.215 RESID 63 (A): HA 3.746 3.746 4.088 -0.342 RESID 63 (A): CA 56.243 56.243 55.000 1.243 RESID 63 (A): CB 17.121 17.121 18.134 -1.013 RESID 63 (A): H 8.175 8.175 7.639 0.536 RESID 64 (V): N 116.756 116.756 117.826 -1.070 RESID 64 (V): HA 3.324 3.324 3.736 -0.412 RESID 64 (V): CA 66.543 66.543 64.775 1.768 RESID 64 (V): CB 31.340 31.340 31.995 -0.655 RESID 64 (V): H 8.422 8.422 7.485 0.937 RESID 65 (Q): N 120.091 120.091 120.095 -0.004 RESID 65 (Q): HA 4.015 4.015 4.105 -0.090 RESID 65 (Q): CA 59.290 59.290 58.803 0.487 RESID 65 (Q): CB 28.450 28.450 28.858 -0.408 RESID 65 (Q): H 7.924 7.924 7.465 0.459 RESID 66 (I): N 118.358 118.358 120.030 -1.672 RESID 66 (I): HA 3.526 3.526 3.766 -0.240 RESID 66 (I): CA 65.305 65.305 64.883 0.422 RESID 66 (I): H 8.441 8.441 8.534 -0.093 RESID 67 (A): N 121.518 121.518 121.403 0.115 RESID 67 (A): HA 4.025 4.025 4.119 -0.094 RESID 67 (A): CA 55.501 55.501 55.495 0.006 RESID 67 (A): CB 19.668 19.668 18.299 1.369 RESID 67 (A): H 8.947 8.947 7.713 1.234 RESID 68 (S): N 112.523 112.523 113.427 -0.904 RESID 68 (S): HA 4.174 4.174 4.210 -0.036 RESID 68 (S): CA 61.429 61.429 61.561 -0.132 RESID 68 (S): CB 63.011 63.011 62.618 0.393 RESID 68 (S): H 8.492 8.492 7.831 0.661 RESID 69 (E): N 117.397 117.397 122.170 -4.773 RESID 69 (E): HA 3.998 3.998 4.066 -0.068 RESID 69 (E): CA 59.181 59.181 59.127 0.054 RESID 69 (E): CB 28.760 28.760 29.316 -0.556 RESID 69 (E): H 7.579 7.579 7.881 -0.302 RESID 70 (Y): N 120.853 120.853 119.018 1.835 RESID 70 (Y): HA 4.352 4.352 4.592 -0.240 RESID 70 (Y): CA 60.530 60.530 59.576 0.954 RESID 70 (Y): CB 38.480 38.480 38.967 -0.487 RESID 70 (Y): H 8.635 8.635 7.507 1.128 RESID 71 (L): N 119.400 119.400 121.238 -1.838 RESID 71 (L): HA 3.554 3.554 3.946 -0.392 RESID 71 (L): CA 58.368 58.368 58.564 -0.196 RESID 71 (L): CB 40.564 40.564 42.038 -1.474 RESID 71 (L): H 8.836 8.836 8.710 0.126 RESID 72 (K): N 119.127 119.127 116.786 2.341 RESID 72 (K): HA 4.095 4.095 4.181 -0.087 RESID 72 (K): CA 59.780 59.780 58.359 1.421 RESID 72 (K): CB 32.640 32.640 32.127 0.513 RESID 72 (K): H 7.957 7.957 7.550 0.407 RESID 73 (L): N 122.487 122.487 121.371 1.116 RESID 73 (L): HA 4.127 4.127 4.524 -0.397 RESID 73 (L): CA 57.340 57.340 57.014 0.326 RESID 73 (L): CB 41.020 41.020 43.070 -2.050 RESID 73 (L): H 8.033 8.033 7.821 0.212 RESID 74 (K): N 120.309 120.309 119.069 1.240 RESID 74 (K): HA 3.759 3.759 4.084 -0.325 RESID 74 (K): CA 60.700 60.700 59.360 1.340 RESID 74 (K): CB 32.140 32.140 31.852 0.288 RESID 74 (K): H 8.750 8.750 8.397 0.353 RESID 75 (E): N 118.296 118.296 119.624 -1.328 RESID 75 (E): HA 4.098 4.098 4.141 -0.043 RESID 75 (E): CA 59.330 59.330 58.964 0.366 RESID 75 (E): CB 29.500 29.500 29.125 0.375 RESID 75 (E): H 7.274 7.274 7.794 -0.520 RESID 76 (E): N 120.788 120.788 119.743 1.045 RESID 76 (E): HA 4.152 4.152 4.058 0.094 RESID 76 (E): CA 59.082 59.082 59.272 -0.190 RESID 76 (E): CB 29.235 29.235 28.989 0.246 RESID 76 (E): H 7.756 7.756 7.696 0.060 RESID 77 (Y): N 121.399 121.399 119.765 1.634 RESID 77 (Y): HA 4.210 4.210 4.101 0.109 RESID 77 (Y): CA 61.704 61.704 61.688 0.016 RESID 77 (Y): CB 38.889 38.889 38.170 0.718 RESID 77 (Y): H 9.401 9.401 7.701 1.700 RESID 78 (Q): N 118.068 118.068 117.331 0.737 RESID 78 (Q): HA 3.784 3.784 3.673 0.111 RESID 78 (Q): CA 58.915 58.915 58.988 -0.073 RESID 78 (Q): CB 27.880 27.880 28.094 -0.214 RESID 78 (Q): H 8.169 8.169 7.993 0.176 RESID 79 (R): N 118.446 118.446 119.171 -0.725 RESID 79 (R): HA 4.045 4.045 4.482 -0.437 RESID 79 (R): CA 59.310 59.310 57.275 2.035 RESID 79 (R): CB 30.220 30.220 29.897 0.323 RESID 79 (R): H 7.814 7.814 7.768 0.046 RESID 80 (L): N 121.039 121.039 121.529 -0.490 RESID 80 (L): HA 4.130 4.130 4.130 0.000 RESID 80 (L): CA 57.689 57.689 57.346 0.343 RESID 80 (L): CB 41.670 41.670 42.023 -0.353 RESID 80 (L): H 7.989 7.989 8.198 -0.209 RESID 81 (R): N 117.498 117.498 118.029 -0.531 RESID 81 (R): HA 3.717 3.717 3.951 -0.234 RESID 81 (R): CA 59.030 59.030 59.216 -0.186 RESID 81 (R): CB 29.500 29.500 29.763 -0.263 RESID 81 (R): H 8.241 8.241 8.052 0.189 RESID 82 (E): N 117.300 117.300 116.802 0.498 RESID 82 (E): HA 4.060 4.060 3.969 0.091 RESID 82 (E): CA 58.205 58.205 58.736 -0.531 RESID 82 (E): CB 29.539 29.539 29.101 0.438 RESID 82 (E): H 7.671 7.671 7.791 -0.120 RESID 83 (Q): N 117.205 117.205 116.780 0.425 RESID 83 (Q): HA 4.192 4.192 4.264 -0.072 RESID 83 (Q): CA 56.940 56.940 56.538 0.402 RESID 83 (Q): CB 29.110 29.110 29.378 -0.268 RESID 83 (Q): H 7.745 7.745 7.470 0.275 RESID 84 (L): N 120.465 120.465 120.764 -0.299 RESID 84 (L): HA 4.301 4.301 4.225 0.076 RESID 84 (L): CA 55.180 55.180 56.169 -0.988 RESID 84 (L): CB 42.190 42.190 42.656 -0.466 RESID 84 (L): H 7.500 7.500 7.506 -0.006 RESID 85 (K): N 126.524 126.524 119.787 6.737 RESID 85 (K): HA 4.063 4.063 4.356 -0.293 RESID 85 (K): CA 57.499 57.499 55.605 1.894 RESID 85 (K): CB 33.640 33.640 33.283 0.357 RESID 85 (K): H 7.525 7.525 7.498 0.027 N HA C CA CB H RESID 9 (K): 1.569 0.248 ----- -0.688 1.647 0.036 RESID 10 (T): 0.437 -0.150 ----- 1.586 -1.229 0.418 RESID 11 (R): -0.960 -0.063 ----- 0.248 -0.038 -0.125 RESID 12 (V): 2.666 -0.114 ----- 0.388 -0.778 -0.286 RESID 13 (S): -1.845 0.175 ----- -0.794 -0.100 -0.048 RESID 14 (V): -2.873 -0.153 ----- -3.079 1.100 0.263 RESID 15 (R): 0.709 0.375 ----- -0.462 0.328 0.017 RESID 16 (I): -0.577 -0.252 ----- 0.212 0.356 0.002 RESID 17 (Y): 10.273 -0.389 ----- 0.078 2.260 1.236 RESID 18 (G): -2.169 ----- ----- 0.734 ----- -0.002 RESID 19 (Q): -3.003 0.129 ----- -1.509 2.252 -0.248 RESID 20 (D): 2.600 0.139 ----- 1.500 0.017 0.025 RESID 21 (Y): 1.051 -0.264 ----- 0.682 -0.151 0.188 RESID 22 (T): -2.749 -0.573 ----- 0.595 0.631 0.231 RESID 23 (I): 5.946 -0.508 ----- 0.286 -4.222 0.056 RESID 24 (V): 7.273 0.889 ----- -2.485 1.888 -0.100 RESID 25 (G): -3.469 ----- ----- 1.716 ----- -0.258 RESID 26 (A): -1.946 0.327 ----- -0.434 2.285 0.454 RESID 27 (E): -3.997 -0.051 ----- -0.934 -0.231 0.046 RESID 28 (S): 3.117 -0.158 ----- -0.600 ----- 0.836 RESID 29 (P): ----- -0.104 ----- -0.060 -0.088 ----- RESID 30 (A): -3.180 -0.173 ----- 0.562 0.178 -0.430 RESID 31 (H): 0.069 -0.060 ----- 0.078 0.484 -0.284 RESID 32 (I): 3.000 -0.506 ----- -0.122 -1.380 -0.326 RESID 33 (R): -1.736 -0.290 ----- 2.329 -0.117 1.120 RESID 34 (L): 4.346 -0.089 ----- -0.537 1.084 0.068 RESID 35 (V): 0.885 -0.247 ----- -0.964 0.146 0.877 RESID 36 (A): -0.181 -0.288 ----- 0.334 0.398 1.150 RESID 37 (A): -2.412 0.252 ----- -0.247 -0.533 0.026 RESID 38 (F): 1.313 0.246 ----- -0.229 -0.132 -0.433 RESID 39 (V): 0.599 -0.260 ----- 0.898 1.091 0.588 RESID 40 (D): 0.535 0.028 ----- 0.654 2.259 0.345 RESID 41 (D): 0.934 0.096 ----- 1.349 -0.361 0.663 RESID 42 (K): 1.272 0.107 ----- -0.838 -0.748 0.253 RESID 43 (M): 1.098 -0.120 ----- -4.099 1.395 0.385 RESID 44 (H): -0.241 -0.258 ----- 3.360 -0.724 0.222 RESID 45 (E): 1.728 0.144 ----- 0.886 0.325 1.044 RESID 46 (F): 0.143 -0.300 ----- 1.324 0.176 0.259 RESID 47 (S): 0.181 -0.121 ----- -0.949 0.437 0.533 RESID 48 (E): -0.343 -0.194 ----- 0.331 -0.147 0.095 RESID 49 (K): -0.556 -0.088 ----- 1.454 0.472 -0.248 RESID 50 (Q): 0.954 0.114 ----- 0.084 2.692 0.214 RESID 51 (P): ----- 0.357 ----- -1.352 0.421 ----- RESID 52 (M): -1.527 -0.154 ----- 0.769 -2.439 0.600 RESID 53 (L): 1.747 0.145 ----- 0.185 1.562 -0.396 RESID 54 (D): 3.024 -0.110 ----- -0.903 -1.803 0.145 RESID 55 (V): -6.654 0.355 ----- -4.105 -0.303 -0.055 RESID 56 (P): ----- -0.269 ----- 0.895 -0.056 ----- RESID 57 (K): -0.864 0.050 ----- 2.308 2.407 -1.261 RESID 58 (L): -1.866 -0.445 ----- 0.781 1.065 0.754 RESID 59 (A): 0.181 -0.365 ----- 0.580 0.503 0.468 RESID 60 (V): 3.428 -0.518 ----- 2.239 0.573 0.217 RESID 61 (L): -3.027 -0.460 ----- 0.108 -1.453 0.977 RESID 62 (T): 4.585 0.105 ----- 1.949 -0.053 -0.039 RESID 63 (A): -0.215 -0.342 ----- 1.243 -1.013 0.536 RESID 64 (V): -1.070 -0.412 ----- 1.768 -0.655 0.937 RESID 65 (Q): -0.004 -0.090 ----- 0.487 -0.408 0.459 RESID 66 (I): -1.672 -0.240 ----- 0.422 ----- -0.093 RESID 67 (A): 0.115 -0.094 ----- 0.006 1.369 1.234 RESID 68 (S): -0.904 -0.036 ----- -0.132 0.393 0.661 RESID 69 (E): -4.773 -0.068 ----- 0.054 -0.556 -0.302 RESID 70 (Y): 1.835 -0.240 ----- 0.954 -0.487 1.128 RESID 71 (L): -1.838 -0.392 ----- -0.196 -1.474 0.126 RESID 72 (K): 2.341 -0.087 ----- 1.421 0.513 0.407 RESID 73 (L): 1.116 -0.397 ----- 0.326 -2.050 0.212 RESID 74 (K): 1.240 -0.325 ----- 1.340 0.288 0.353 RESID 75 (E): -1.328 -0.043 ----- 0.366 0.375 -0.520 RESID 76 (E): 1.045 0.094 ----- -0.190 0.246 0.060 RESID 77 (Y): 1.634 0.109 ----- 0.016 0.718 1.700 RESID 78 (Q): 0.737 0.111 ----- -0.073 -0.214 0.176 RESID 79 (R): -0.725 -0.437 ----- 2.035 0.323 0.046 RESID 80 (L): -0.490 0.000 ----- 0.343 -0.353 -0.209 RESID 81 (R): -0.531 -0.234 ----- -0.186 -0.263 0.189 RESID 82 (E): 0.498 0.091 ----- -0.531 0.438 -0.120 RESID 83 (Q): 0.425 -0.072 ----- 0.402 -0.268 0.275 RESID 84 (L): -0.299 0.076 ----- -0.988 -0.466 -0.006 RESID 85 (K): 6.737 -0.293 ----- 1.894 0.357 0.027 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 74 Average Difference: -0.316 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 80 Average Difference: 0.088 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 78 Average Difference: -0.226 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 74 Average Difference: -0.133 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 74 Average Difference: -0.237 +/- 0.494 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.591 -0.195 RESID 8 (P): CA 63.046 63.046 61.932 1.114 RESID 8 (P): CB 32.151 32.151 32.582 -0.431 RESID 9 (K): N 121.282 121.282 119.457 1.825 RESID 9 (K): HA 4.373 4.373 4.102 0.271 RESID 9 (K): CA 56.140 56.140 56.858 -0.718 RESID 9 (K): CB 33.680 33.680 31.353 2.327 RESID 9 (K): H 8.363 8.363 8.271 0.092 RESID 10 (T): N 117.787 117.787 117.622 0.165 RESID 10 (T): HA 4.357 4.357 4.368 -0.011 RESID 10 (T): CA 61.620 61.620 61.017 0.603 RESID 10 (T): CB 70.393 70.393 71.126 -0.733 RESID 10 (T): H 8.675 8.675 8.344 0.331 RESID 11 (R): N 123.980 123.980 124.506 -0.526 RESID 11 (R): HA 5.043 5.043 5.190 -0.147 RESID 11 (R): CA 55.142 55.142 54.983 0.159 RESID 11 (R): CB 32.130 32.130 32.236 -0.106 RESID 11 (R): H 8.322 8.322 8.322 0.000 RESID 12 (V): N 124.311 124.311 120.593 3.718 RESID 12 (V): HA 4.410 4.410 4.457 -0.047 RESID 12 (V): CA 60.866 60.866 60.538 0.328 RESID 12 (V): CB 35.447 35.447 36.234 -0.787 RESID 12 (V): H 8.853 8.853 9.098 -0.245 RESID 13 (S): N 122.286 122.286 121.963 0.323 RESID 13 (S): HA 5.435 5.435 5.079 0.356 RESID 13 (S): CA 57.199 57.199 57.389 -0.190 RESID 13 (S): CB 63.535 63.535 63.168 0.367 RESID 13 (S): H 8.581 8.581 8.494 0.087 RESID 14 (V): N 119.340 119.340 124.159 -4.819 RESID 14 (V): HA 4.491 4.491 4.566 -0.075 RESID 14 (V): CA 56.271 56.271 59.707 -3.436 RESID 14 (V): CB 35.709 35.709 35.025 0.684 RESID 14 (V): H 9.154 9.154 9.033 0.121 RESID 15 (R): N 123.689 123.689 125.533 -1.844 RESID 15 (R): HA 5.333 5.333 4.798 0.535 RESID 15 (R): CA 54.830 54.830 55.638 -0.807 RESID 15 (R): CB 31.780 31.780 31.112 0.668 RESID 15 (R): H 8.467 8.467 8.570 -0.103 RESID 16 (I): N 125.117 125.117 125.606 -0.489 RESID 16 (I): HA 4.189 4.189 4.607 -0.418 RESID 16 (I): CA 61.240 61.240 60.592 0.648 RESID 16 (I): CB 41.680 41.680 40.015 1.665 RESID 16 (I): H 9.174 9.174 9.089 0.085 RESID 17 (Y): N 137.064 137.064 129.126 7.938 RESID 17 (Y): HA 3.836 3.836 4.082 -0.246 RESID 17 (Y): CA 59.876 59.876 59.628 0.248 RESID 17 (Y): CB 39.379 39.379 37.096 2.283 RESID 17 (Y): H 10.623 10.623 10.155 0.468 RESID 18 (G): N 102.991 102.991 105.041 -2.050 RESID 18 (G): CA 45.674 45.674 44.962 0.712 RESID 18 (G): H 8.604 8.604 8.667 -0.063 RESID 19 (Q): N 119.104 119.104 121.599 -2.495 RESID 19 (Q): HA 4.566 4.566 4.502 0.064 RESID 19 (Q): CA 53.719 53.719 54.397 -0.678 RESID 19 (Q): CB 32.230 32.230 30.246 1.984 RESID 19 (Q): H 7.724 7.724 7.745 -0.021 RESID 20 (D): N 121.913 121.913 121.266 0.647 RESID 20 (D): HA 5.340 5.340 5.337 0.003 RESID 20 (D): CA 54.370 54.370 52.533 1.837 RESID 20 (D): CB 42.600 42.600 42.767 -0.167 RESID 20 (D): H 8.217 8.217 8.211 0.006 RESID 21 (Y): N 120.801 120.801 119.704 1.097 RESID 21 (Y): HA 4.538 4.538 4.745 -0.207 RESID 21 (Y): CA 57.640 57.640 55.838 1.802 RESID 21 (Y): CB 42.201 42.201 42.906 -0.705 RESID 21 (Y): H 9.330 9.330 8.946 0.384 RESID 22 (T): N 118.813 118.813 116.982 1.831 RESID 22 (T): HA 4.390 4.390 5.146 -0.756 RESID 22 (T): CA 63.230 63.230 61.647 1.583 RESID 22 (T): CB 69.380 69.380 68.437 0.943 RESID 22 (T): H 8.888 8.888 8.599 0.289 RESID 23 (I): N 129.291 129.291 121.802 7.489 RESID 23 (I): HA 4.268 4.268 4.808 -0.540 RESID 23 (I): CA 59.121 59.121 58.855 0.266 RESID 23 (I): CB 37.060 37.060 40.706 -3.647 RESID 23 (I): H 9.212 9.212 8.939 0.273 RESID 24 (V): N 127.112 127.112 119.928 7.184 RESID 24 (V): HA 5.073 5.073 4.325 0.748 RESID 24 (V): CA 60.246 60.246 62.594 -2.349 RESID 24 (V): CB 33.415 33.415 31.848 1.567 RESID 24 (V): H 8.345 8.345 8.340 0.005 RESID 25 (G): N 113.745 113.745 116.352 -2.607 RESID 25 (G): CA 45.920 45.920 45.061 0.859 RESID 25 (G): H 8.540 8.540 8.753 -0.213 RESID 26 (A): N 123.321 123.321 126.083 -2.762 RESID 26 (A): HA 4.644 4.644 4.581 0.063 RESID 26 (A): CA 51.639 51.639 52.046 -0.407 RESID 26 (A): CB 19.725 19.725 19.081 0.644 RESID 26 (A): H 8.593 8.593 8.319 0.274 RESID 27 (E): N 118.135 118.135 120.024 -1.889 RESID 27 (E): HA 4.302 4.302 4.320 -0.018 RESID 27 (E): CA 55.670 55.670 57.484 -1.814 RESID 27 (E): CB 30.724 30.724 30.232 0.492 RESID 27 (E): H 8.120 8.120 8.586 -0.466 RESID 28 (S): N 115.651 115.651 112.601 3.050 RESID 28 (S): HA 4.700 4.700 4.817 -0.117 RESID 28 (S): CA 56.044 56.044 56.413 -0.369 RESID 28 (S): H 8.723 8.723 7.753 0.970 RESID 29 (P): HA 4.111 4.111 4.159 -0.048 RESID 29 (P): CA 65.792 65.792 66.088 -0.296 RESID 29 (P): CB 31.750 31.750 31.882 -0.132 RESID 30 (A): N 117.252 117.252 118.910 -1.658 RESID 30 (A): HA 4.028 4.028 4.304 -0.276 RESID 30 (A): CA 55.258 55.258 54.303 0.955 RESID 30 (A): CB 18.240 18.240 18.397 -0.157 RESID 30 (A): H 7.994 7.994 8.108 -0.114 RESID 31 (H): N 119.161 119.161 119.562 -0.401 RESID 31 (H): HA 4.278 4.278 4.315 -0.037 RESID 31 (H): CA 59.697 59.697 59.194 0.503 RESID 31 (H): CB 30.320 30.320 29.825 0.495 RESID 31 (H): H 7.902 7.902 8.075 -0.173 RESID 32 (I): N 118.000 118.000 114.934 3.066 RESID 32 (I): HA 3.478 3.478 3.923 -0.445 RESID 32 (I): CA 63.480 63.480 63.249 0.231 RESID 32 (I): CB 36.290 36.290 37.281 -0.991 RESID 32 (I): H 8.092 8.092 8.095 -0.003 RESID 33 (R): N 118.612 118.612 120.144 -1.532 RESID 33 (R): HA 3.911 3.911 4.227 -0.316 RESID 33 (R): CA 60.741 60.741 58.824 1.917 RESID 33 (R): CB 29.839 29.839 30.519 -0.680 RESID 33 (R): H 8.436 8.436 7.653 0.783 RESID 34 (L): N 122.935 122.935 118.201 4.734 RESID 34 (L): HA 4.154 4.154 4.249 -0.095 RESID 34 (L): CA 57.400 57.400 57.737 -0.337 RESID 34 (L): CB 41.998 41.998 40.972 1.026 RESID 34 (L): H 7.565 7.565 7.448 0.117 RESID 35 (V): N 121.579 121.579 120.772 0.807 RESID 35 (V): HA 3.333 3.333 3.517 -0.184 RESID 35 (V): CA 66.440 66.440 66.254 0.186 RESID 35 (V): CB 31.149 31.149 30.471 0.678 RESID 35 (V): H 8.414 8.414 7.477 0.937 RESID 36 (A): N 121.368 121.368 121.529 -0.161 RESID 36 (A): HA 3.794 3.794 4.104 -0.310 RESID 36 (A): CA 55.555 55.555 55.047 0.508 RESID 36 (A): CB 18.310 18.310 18.075 0.235 RESID 36 (A): H 8.791 8.791 7.734 1.057 RESID 37 (A): N 119.373 119.373 121.889 -2.516 RESID 37 (A): HA 4.305 4.305 4.017 0.288 RESID 37 (A): CA 54.825 54.825 54.981 -0.156 RESID 37 (A): CB 18.020 18.020 18.479 -0.459 RESID 37 (A): H 7.648 7.648 7.555 0.093 RESID 38 (F): N 120.906 120.906 119.481 1.425 RESID 38 (F): HA 4.449 4.449 4.202 0.247 RESID 38 (F): CA 61.148 61.148 61.117 0.031 RESID 38 (F): CB 39.350 39.350 39.498 -0.148 RESID 38 (F): H 7.923 7.923 8.107 -0.184 RESID 39 (V): N 119.731 119.731 119.108 0.623 RESID 39 (V): HA 3.219 3.219 3.287 -0.068 RESID 39 (V): CA 67.520 67.520 66.177 1.343 RESID 39 (V): CB 32.059 32.059 30.689 1.370 RESID 39 (V): H 8.482 8.482 7.596 0.886 RESID 40 (D): N 120.200 120.200 120.575 -0.375 RESID 40 (D): HA 4.449 4.449 4.396 0.053 RESID 40 (D): CA 58.600 58.600 58.260 0.340 RESID 40 (D): CB 43.300 43.300 40.750 2.550 RESID 40 (D): H 8.851 8.851 8.379 0.472 RESID 41 (D): N 120.967 120.967 119.873 1.094 RESID 41 (D): HA 4.532 4.532 4.343 0.189 RESID 41 (D): CA 57.860 57.860 57.241 0.619 RESID 41 (D): CB 40.560 40.560 41.046 -0.486 RESID 41 (D): H 8.743 8.743 7.740 1.003 RESID 42 (K): N 120.600 120.600 119.923 0.677 RESID 42 (K): HA 3.967 3.967 3.955 0.012 RESID 42 (K): CA 57.880 57.880 58.936 -1.056 RESID 42 (K): CB 31.440 31.440 31.964 -0.524 RESID 42 (K): H 7.990 7.990 7.320 0.670 RESID 43 (M): N 119.600 119.600 117.729 1.871 RESID 43 (M): HA 3.957 3.957 4.040 -0.083 RESID 43 (M): CA 55.600 55.600 59.279 -3.679 RESID 43 (M): CB 33.950 33.950 32.549 1.401 RESID 43 (M): H 8.844 8.844 8.341 0.503 RESID 44 (H): N 115.981 115.981 119.992 -4.011 RESID 44 (H): HA 4.408 4.408 4.418 -0.010 RESID 44 (H): CA 61.250 61.250 60.312 0.938 RESID 44 (H): CB 28.045 28.045 30.496 -2.451 RESID 44 (H): H 8.296 8.296 7.946 0.350 RESID 45 (E): N 122.501 122.501 118.475 4.026 RESID 45 (E): HA 4.034 4.034 4.266 -0.232 RESID 45 (E): CA 59.580 59.580 58.948 0.632 RESID 45 (E): CB 29.533 29.533 29.418 0.115 RESID 45 (E): H 8.399 8.399 7.976 0.423 RESID 46 (F): N 118.451 118.451 120.577 -2.126 RESID 46 (F): HA 4.183 4.183 4.562 -0.379 RESID 46 (F): CA 61.689 61.689 58.135 3.554 RESID 46 (F): CB 38.979 38.979 38.245 0.734 RESID 46 (F): H 8.320 8.320 8.295 0.025 RESID 47 (S): N 114.878 114.878 115.463 -0.585 RESID 47 (S): HA 4.111 4.111 4.219 -0.108 RESID 47 (S): CA 60.281 60.281 61.609 -1.329 RESID 47 (S): CB 63.321 63.321 62.535 0.786 RESID 47 (S): H 8.278 8.278 8.111 0.167 RESID 48 (E): N 118.579 118.579 119.731 -1.152 RESID 48 (E): HA 4.059 4.059 4.196 -0.137 RESID 48 (E): CA 58.641 58.641 58.274 0.367 RESID 48 (E): CB 29.720 29.720 29.781 -0.061 RESID 48 (E): H 7.651 7.651 7.810 -0.159 RESID 49 (K): N 116.048 116.048 117.297 -1.249 RESID 49 (K): HA 4.211 4.211 4.171 0.040 RESID 49 (K): CA 57.580 57.580 56.557 1.023 RESID 49 (K): CB 33.450 33.450 32.639 0.811 RESID 49 (K): H 7.281 7.281 7.505 -0.224 RESID 50 (Q): N 117.953 117.953 115.561 2.392 RESID 50 (Q): HA 4.249 4.249 4.125 0.124 RESID 50 (Q): CA 55.610 55.610 55.486 0.124 RESID 50 (Q): CB 30.050 30.050 27.058 2.992 RESID 50 (Q): H 7.930 7.930 7.976 -0.046 RESID 51 (P): HA 4.597 4.597 4.218 0.379 RESID 51 (P): CA 63.600 63.600 65.005 -1.405 RESID 51 (P): CB 32.522 32.522 31.973 0.549 RESID 52 (M): N 115.230 115.230 113.410 1.820 RESID 52 (M): HA 4.513 4.513 4.672 -0.159 RESID 52 (M): CA 55.505 55.505 54.156 1.349 RESID 52 (M): CB 30.920 30.920 33.725 -2.805 RESID 52 (M): H 8.558 8.558 8.073 0.485 RESID 53 (L): N 120.540 120.540 118.365 2.175 RESID 53 (L): HA 4.252 4.252 3.990 0.262 RESID 53 (L): CA 55.690 55.690 55.062 0.628 RESID 53 (L): CB 42.728 42.728 41.143 1.585 RESID 53 (L): H 7.557 7.557 7.999 -0.442 RESID 54 (D): N 121.294 121.294 117.612 3.682 RESID 54 (D): HA 4.640 4.640 4.811 -0.171 RESID 54 (D): CA 52.280 52.280 52.685 -0.406 RESID 54 (D): CB 41.330 41.330 42.929 -1.599 RESID 54 (D): H 7.941 7.941 7.670 0.271 RESID 55 (V): N 118.701 118.701 124.054 -5.353 RESID 55 (V): HA 4.277 4.277 3.808 0.469 RESID 55 (V): CA 62.510 62.510 67.065 -4.555 RESID 55 (V): CB 29.900 29.900 29.576 0.324 RESID 55 (V): H 8.444 8.444 8.679 -0.235 RESID 56 (P): HA 3.981 3.981 4.080 -0.099 RESID 56 (P): CA 66.840 66.840 66.037 0.803 RESID 56 (P): CB 30.875 30.875 31.105 -0.230 RESID 57 (K): N 114.335 114.335 117.019 -2.684 RESID 57 (K): HA 4.213 4.213 4.107 0.106 RESID 57 (K): CA 60.027 60.027 58.904 1.123 RESID 57 (K): CB 33.700 33.700 32.045 1.655 RESID 57 (K): H 7.224 7.224 8.501 -1.277 RESID 58 (L): N 119.010 119.010 120.700 -1.690 RESID 58 (L): HA 3.714 3.714 4.182 -0.468 RESID 58 (L): CA 57.900 57.900 57.408 0.492 RESID 58 (L): CB 42.966 42.966 41.057 1.909 RESID 58 (L): H 8.369 8.369 7.684 0.685 RESID 59 (A): N 122.559 122.559 122.824 -0.265 RESID 59 (A): HA 3.720 3.720 3.956 -0.236 RESID 59 (A): CA 55.510 55.510 55.071 0.439 RESID 59 (A): CB 19.020 19.020 18.182 0.838 RESID 59 (A): H 8.686 8.686 8.029 0.657 RESID 60 (V): N 118.664 118.664 118.543 0.121 RESID 60 (V): HA 3.251 3.251 3.750 -0.499 RESID 60 (V): CA 67.397 67.397 65.352 2.045 RESID 60 (V): CB 31.340 31.340 31.913 -0.573 RESID 60 (V): H 7.777 7.777 7.889 -0.112 RESID 61 (L): N 118.415 118.415 120.742 -2.327 RESID 61 (L): HA 3.553 3.553 4.077 -0.524 RESID 61 (L): CA 58.150 58.150 58.217 -0.067 RESID 61 (L): CB 40.340 40.340 41.659 -1.319 RESID 61 (L): H 8.328 8.328 7.454 0.874 RESID 62 (T): N 117.416 117.416 115.900 1.516 RESID 62 (T): HA 4.130 4.130 4.235 -0.105 RESID 62 (T): CA 67.220 67.220 67.076 0.144 RESID 62 (T): CB 68.364 68.364 68.188 0.176 RESID 62 (T): H 7.787 7.787 7.724 0.063 RESID 63 (A): N 124.319 124.319 124.614 -0.295 RESID 63 (A): HA 3.746 3.746 4.140 -0.394 RESID 63 (A): CA 56.243 56.243 55.183 1.060 RESID 63 (A): CB 17.121 17.121 18.147 -1.026 RESID 63 (A): H 8.175 8.175 7.650 0.525 RESID 64 (V): N 116.756 116.756 119.158 -2.402 RESID 64 (V): HA 3.324 3.324 3.764 -0.440 RESID 64 (V): CA 66.543 66.543 65.687 0.856 RESID 64 (V): CB 31.340 31.340 31.748 -0.408 RESID 64 (V): H 8.422 8.422 7.985 0.437 RESID 65 (Q): N 120.091 120.091 120.410 -0.319 RESID 65 (Q): HA 4.015 4.015 4.182 -0.167 RESID 65 (Q): CA 59.290 59.290 58.880 0.409 RESID 65 (Q): CB 28.450 28.450 28.822 -0.371 RESID 65 (Q): H 7.924 7.924 7.676 0.248 RESID 66 (I): N 118.358 118.358 120.627 -2.269 RESID 66 (I): HA 3.526 3.526 3.816 -0.290 RESID 66 (I): CA 65.305 65.305 64.989 0.316 RESID 66 (I): H 8.441 8.441 8.440 0.001 RESID 67 (A): N 121.518 121.518 122.116 -0.598 RESID 67 (A): HA 4.025 4.025 4.052 -0.027 RESID 67 (A): CA 55.501 55.501 55.745 -0.243 RESID 67 (A): CB 19.668 19.668 18.244 1.424 RESID 67 (A): H 8.947 8.947 7.894 1.053 RESID 68 (S): N 112.523 112.523 114.081 -1.558 RESID 68 (S): HA 4.174 4.174 4.148 0.026 RESID 68 (S): CA 61.429 61.429 61.703 -0.274 RESID 68 (S): CB 63.011 63.011 62.384 0.627 RESID 68 (S): H 8.492 8.492 8.068 0.424 RESID 69 (E): N 117.397 117.397 122.005 -4.608 RESID 69 (E): HA 3.998 3.998 4.014 -0.016 RESID 69 (E): CA 59.181 59.181 59.063 0.118 RESID 69 (E): CB 28.760 28.760 29.449 -0.689 RESID 69 (E): H 7.579 7.579 8.012 -0.433 RESID 70 (Y): N 120.853 120.853 116.839 4.014 RESID 70 (Y): HA 4.352 4.352 4.501 -0.149 RESID 70 (Y): CA 60.530 60.530 60.249 0.281 RESID 70 (Y): CB 38.480 38.480 39.118 -0.638 RESID 70 (Y): H 8.635 8.635 7.763 0.872 RESID 71 (L): N 119.400 119.400 121.524 -2.124 RESID 71 (L): HA 3.554 3.554 3.950 -0.396 RESID 71 (L): CA 58.368 58.368 58.430 -0.062 RESID 71 (L): CB 40.564 40.564 42.025 -1.461 RESID 71 (L): H 8.836 8.836 8.686 0.150 RESID 72 (K): N 119.127 119.127 117.220 1.907 RESID 72 (K): HA 4.095 4.095 4.137 -0.042 RESID 72 (K): CA 59.780 59.780 58.733 1.048 RESID 72 (K): CB 32.640 32.640 32.157 0.483 RESID 72 (K): H 7.957 7.957 7.843 0.114 RESID 73 (L): N 122.487 122.487 121.226 1.261 RESID 73 (L): HA 4.127 4.127 4.391 -0.264 RESID 73 (L): CA 57.340 57.340 56.781 0.559 RESID 73 (L): CB 41.020 41.020 43.182 -2.162 RESID 73 (L): H 8.033 8.033 7.522 0.511 RESID 74 (K): N 120.309 120.309 119.047 1.262 RESID 74 (K): HA 3.759 3.759 4.083 -0.324 RESID 74 (K): CA 60.700 60.700 59.263 1.437 RESID 74 (K): CB 32.140 32.140 31.948 0.192 RESID 74 (K): H 8.750 8.750 8.435 0.315 RESID 75 (E): N 118.296 118.296 120.236 -1.940 RESID 75 (E): HA 4.098 4.098 4.336 -0.238 RESID 75 (E): CA 59.330 59.330 59.252 0.078 RESID 75 (E): CB 29.500 29.500 29.392 0.108 RESID 75 (E): H 7.274 7.274 7.940 -0.666 RESID 76 (E): N 120.788 120.788 118.711 2.077 RESID 76 (E): HA 4.152 4.152 4.084 0.068 RESID 76 (E): CA 59.082 59.082 59.299 -0.217 RESID 76 (E): CB 29.235 29.235 28.968 0.267 RESID 76 (E): H 7.756 7.756 8.089 -0.333 RESID 77 (Y): N 121.399 121.399 119.187 2.212 RESID 77 (Y): HA 4.210 4.210 4.214 -0.004 RESID 77 (Y): CA 61.704 61.704 61.242 0.462 RESID 77 (Y): CB 38.889 38.889 38.227 0.661 RESID 77 (Y): H 9.401 9.401 7.464 1.937 RESID 78 (Q): N 118.068 118.068 117.489 0.579 RESID 78 (Q): HA 3.784 3.784 3.847 -0.063 RESID 78 (Q): CA 58.915 58.915 59.026 -0.111 RESID 78 (Q): CB 27.880 27.880 28.433 -0.553 RESID 78 (Q): H 8.169 8.169 7.715 0.454 RESID 79 (R): N 118.446 118.446 119.699 -1.253 RESID 79 (R): HA 4.045 4.045 4.392 -0.347 RESID 79 (R): CA 59.310 59.310 58.842 0.468 RESID 79 (R): CB 30.220 30.220 30.297 -0.077 RESID 79 (R): H 7.814 7.814 7.723 0.091 RESID 80 (L): N 121.039 121.039 121.231 -0.192 RESID 80 (L): HA 4.130 4.130 4.077 0.053 RESID 80 (L): CA 57.689 57.689 57.746 -0.057 RESID 80 (L): CB 41.670 41.670 42.017 -0.348 RESID 80 (L): H 7.989 7.989 8.359 -0.370 RESID 81 (R): N 117.498 117.498 117.825 -0.327 RESID 81 (R): HA 3.717 3.717 3.847 -0.130 RESID 81 (R): CA 59.030 59.030 59.784 -0.754 RESID 81 (R): CB 29.500 29.500 29.838 -0.338 RESID 81 (R): H 8.241 8.241 7.960 0.281 RESID 82 (E): N 117.300 117.300 117.665 -0.365 RESID 82 (E): HA 4.060 4.060 4.014 0.046 RESID 82 (E): CA 58.205 58.205 58.861 -0.656 RESID 82 (E): CB 29.539 29.539 28.920 0.619 RESID 82 (E): H 7.671 7.671 7.777 -0.106 RESID 83 (Q): N 117.205 117.205 117.125 0.080 RESID 83 (Q): HA 4.192 4.192 4.246 -0.054 RESID 83 (Q): CA 56.940 56.940 57.046 -0.106 RESID 83 (Q): CB 29.110 29.110 28.820 0.290 RESID 83 (Q): H 7.745 7.745 7.533 0.212 RESID 84 (L): N 120.465 120.465 120.491 -0.026 RESID 84 (L): HA 4.301 4.301 4.438 -0.137 RESID 84 (L): CA 55.180 55.180 56.302 -1.122 RESID 84 (L): CB 42.190 42.190 43.055 -0.865 RESID 84 (L): H 7.500 7.500 7.527 -0.027 RESID 85 (K): N 126.524 126.524 118.198 8.326 RESID 85 (K): HA 4.063 4.063 4.127 -0.064 RESID 85 (K): CA 57.499 57.499 57.507 -0.008 RESID 85 (K): CB 33.640 33.640 32.584 1.056 RESID 85 (K): H 7.525 7.525 8.003 -0.478 N HA C CA CB H RESID 9 (K): 1.825 0.271 ----- -0.718 2.327 0.092 RESID 10 (T): 0.165 -0.011 ----- 0.603 -0.733 0.331 RESID 11 (R): -0.526 -0.147 ----- 0.159 -0.106 0.000 RESID 12 (V): 3.718 -0.047 ----- 0.328 -0.787 -0.245 RESID 13 (S): 0.323 0.356 ----- -0.190 0.367 0.087 RESID 14 (V): -4.819 -0.075 ----- -3.436 0.684 0.121 RESID 15 (R): -1.844 0.535 ----- -0.807 0.668 -0.103 RESID 16 (I): -0.489 -0.418 ----- 0.648 1.665 0.085 RESID 17 (Y): 7.938 -0.246 ----- 0.248 2.283 0.468 RESID 18 (G): -2.050 ----- ----- 0.712 ----- -0.063 RESID 19 (Q): -2.495 0.064 ----- -0.678 1.984 -0.021 RESID 20 (D): 0.647 0.003 ----- 1.837 -0.167 0.006 RESID 21 (Y): 1.097 -0.207 ----- 1.802 -0.705 0.384 RESID 22 (T): 1.831 -0.756 ----- 1.583 0.943 0.289 RESID 23 (I): 7.489 -0.540 ----- 0.266 -3.647 0.273 RESID 24 (V): 7.184 0.748 ----- -2.349 1.567 0.005 RESID 25 (G): -2.607 ----- ----- 0.859 ----- -0.213 RESID 26 (A): -2.762 0.063 ----- -0.407 0.644 0.274 RESID 27 (E): -1.889 -0.018 ----- -1.814 0.492 -0.466 RESID 28 (S): 3.050 -0.117 ----- -0.369 ----- 0.970 RESID 29 (P): ----- -0.048 ----- -0.296 -0.132 ----- RESID 30 (A): -1.658 -0.276 ----- 0.955 -0.157 -0.114 RESID 31 (H): -0.401 -0.037 ----- 0.503 0.495 -0.173 RESID 32 (I): 3.066 -0.445 ----- 0.231 -0.991 -0.003 RESID 33 (R): -1.532 -0.316 ----- 1.917 -0.680 0.783 RESID 34 (L): 4.734 -0.095 ----- -0.337 1.026 0.117 RESID 35 (V): 0.807 -0.184 ----- 0.186 0.678 0.937 RESID 36 (A): -0.161 -0.310 ----- 0.508 0.235 1.057 RESID 37 (A): -2.516 0.288 ----- -0.156 -0.459 0.093 RESID 38 (F): 1.425 0.247 ----- 0.031 -0.148 -0.184 RESID 39 (V): 0.623 -0.068 ----- 1.343 1.370 0.886 RESID 40 (D): -0.375 0.053 ----- 0.340 2.550 0.472 RESID 41 (D): 1.094 0.189 ----- 0.619 -0.486 1.003 RESID 42 (K): 0.677 0.012 ----- -1.056 -0.524 0.670 RESID 43 (M): 1.871 -0.083 ----- -3.679 1.401 0.503 RESID 44 (H): -4.011 -0.010 ----- 0.938 -2.451 0.350 RESID 45 (E): 4.026 -0.232 ----- 0.632 0.115 0.423 RESID 46 (F): -2.126 -0.379 ----- 3.554 0.734 0.025 RESID 47 (S): -0.585 -0.108 ----- -1.329 0.786 0.167 RESID 48 (E): -1.152 -0.137 ----- 0.367 -0.061 -0.159 RESID 49 (K): -1.249 0.040 ----- 1.023 0.811 -0.224 RESID 50 (Q): 2.392 0.124 ----- 0.124 2.992 -0.046 RESID 51 (P): ----- 0.379 ----- -1.405 0.549 ----- RESID 52 (M): 1.820 -0.159 ----- 1.349 -2.805 0.485 RESID 53 (L): 2.175 0.262 ----- 0.628 1.585 -0.442 RESID 54 (D): 3.682 -0.171 ----- -0.406 -1.599 0.271 RESID 55 (V): -5.353 0.469 ----- -4.555 0.324 -0.235 RESID 56 (P): ----- -0.099 ----- 0.803 -0.230 ----- RESID 57 (K): -2.684 0.106 ----- 1.123 1.655 -1.277 RESID 58 (L): -1.690 -0.468 ----- 0.492 1.909 0.685 RESID 59 (A): -0.265 -0.236 ----- 0.439 0.838 0.657 RESID 60 (V): 0.121 -0.499 ----- 2.045 -0.573 -0.112 RESID 61 (L): -2.327 -0.524 ----- -0.067 -1.319 0.874 RESID 62 (T): 1.516 -0.105 ----- 0.144 0.176 0.063 RESID 63 (A): -0.295 -0.394 ----- 1.060 -1.026 0.525 RESID 64 (V): -2.402 -0.440 ----- 0.856 -0.408 0.437 RESID 65 (Q): -0.319 -0.167 ----- 0.409 -0.371 0.248 RESID 66 (I): -2.269 -0.290 ----- 0.316 ----- 0.001 RESID 67 (A): -0.598 -0.027 ----- -0.243 1.424 1.053 RESID 68 (S): -1.558 0.026 ----- -0.274 0.627 0.424 RESID 69 (E): -4.608 -0.016 ----- 0.118 -0.689 -0.433 RESID 70 (Y): 4.014 -0.149 ----- 0.281 -0.638 0.872 RESID 71 (L): -2.124 -0.396 ----- -0.062 -1.461 0.150 RESID 72 (K): 1.907 -0.042 ----- 1.048 0.483 0.114 RESID 73 (L): 1.261 -0.264 ----- 0.559 -2.162 0.511 RESID 74 (K): 1.262 -0.324 ----- 1.437 0.192 0.315 RESID 75 (E): -1.940 -0.238 ----- 0.078 0.108 -0.666 RESID 76 (E): 2.077 0.068 ----- -0.217 0.267 -0.333 RESID 77 (Y): 2.212 -0.004 ----- 0.462 0.661 1.937 RESID 78 (Q): 0.579 -0.063 ----- -0.111 -0.553 0.454 RESID 79 (R): -1.253 -0.347 ----- 0.468 -0.077 0.091 RESID 80 (L): -0.192 0.053 ----- -0.057 -0.348 -0.370 RESID 81 (R): -0.327 -0.130 ----- -0.754 -0.338 0.281 RESID 82 (E): -0.365 0.046 ----- -0.656 0.619 -0.106 RESID 83 (Q): 0.080 -0.054 ----- -0.106 0.290 0.212 RESID 84 (L): -0.026 -0.137 ----- -1.122 -0.865 -0.027 RESID 85 (K): 8.326 -0.064 ----- -0.008 1.056 -0.478 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 74 Average Difference: -0.286 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 80 Average Difference: 0.083 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 78 Average Difference: -0.127 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 74 Average Difference: -0.155 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 74 Average Difference: -0.203 +/- 0.481 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.370 0.026 RESID 8 (P): CA 63.046 63.046 62.987 0.059 RESID 8 (P): CB 32.151 32.151 31.274 0.877 RESID 9 (K): N 121.282 121.282 123.586 -2.304 RESID 9 (K): HA 4.373 4.373 4.786 -0.413 RESID 9 (K): CA 56.140 56.140 55.340 0.800 RESID 9 (K): CB 33.680 33.680 34.850 -1.170 RESID 9 (K): H 8.363 8.363 8.058 0.305 RESID 10 (T): N 117.787 117.787 114.143 3.644 RESID 10 (T): HA 4.357 4.357 4.528 -0.171 RESID 10 (T): CA 61.620 61.620 61.186 0.434 RESID 10 (T): CB 70.393 70.393 70.472 -0.079 RESID 10 (T): H 8.675 8.675 8.246 0.429 RESID 11 (R): N 123.980 123.980 122.747 1.233 RESID 11 (R): HA 5.043 5.043 5.228 -0.185 RESID 11 (R): CA 55.142 55.142 55.024 0.118 RESID 11 (R): CB 32.130 32.130 32.181 -0.051 RESID 11 (R): H 8.322 8.322 8.456 -0.134 RESID 12 (V): N 124.311 124.311 122.514 1.797 RESID 12 (V): HA 4.410 4.410 4.539 -0.129 RESID 12 (V): CA 60.866 60.866 60.002 0.864 RESID 12 (V): CB 35.447 35.447 36.046 -0.599 RESID 12 (V): H 8.853 8.853 9.199 -0.346 RESID 13 (S): N 122.286 122.286 124.539 -2.253 RESID 13 (S): HA 5.435 5.435 5.470 -0.035 RESID 13 (S): CA 57.199 57.199 57.508 -0.308 RESID 13 (S): CB 63.535 63.535 63.677 -0.142 RESID 13 (S): H 8.581 8.581 8.528 0.053 RESID 14 (V): N 119.340 119.340 120.893 -1.553 RESID 14 (V): HA 4.491 4.491 4.595 -0.104 RESID 14 (V): CA 56.271 56.271 59.193 -2.921 RESID 14 (V): CB 35.709 35.709 35.297 0.412 RESID 14 (V): H 9.154 9.154 9.011 0.143 RESID 15 (R): N 123.689 123.689 123.706 -0.017 RESID 15 (R): HA 5.333 5.333 5.027 0.306 RESID 15 (R): CA 54.830 54.830 55.450 -0.620 RESID 15 (R): CB 31.780 31.780 31.301 0.479 RESID 15 (R): H 8.467 8.467 8.552 -0.085 RESID 16 (I): N 125.117 125.117 126.323 -1.206 RESID 16 (I): HA 4.189 4.189 4.683 -0.494 RESID 16 (I): CA 61.240 61.240 60.949 0.291 RESID 16 (I): CB 41.680 41.680 41.200 0.480 RESID 16 (I): H 9.174 9.174 9.106 0.068 RESID 17 (Y): N 137.064 137.064 129.188 7.876 RESID 17 (Y): HA 3.836 3.836 4.172 -0.336 RESID 17 (Y): CA 59.876 59.876 59.686 0.190 RESID 17 (Y): CB 39.379 39.379 37.831 1.548 RESID 17 (Y): H 10.623 10.623 10.247 0.376 RESID 18 (G): N 102.991 102.991 104.971 -1.980 RESID 18 (G): CA 45.674 45.674 44.977 0.697 RESID 18 (G): H 8.604 8.604 8.576 0.028 RESID 19 (Q): N 119.104 119.104 121.652 -2.548 RESID 19 (Q): HA 4.566 4.566 4.494 0.072 RESID 19 (Q): CA 53.719 53.719 54.683 -0.964 RESID 19 (Q): CB 32.230 32.230 30.317 1.913 RESID 19 (Q): H 7.724 7.724 7.840 -0.116 RESID 20 (D): N 121.913 121.913 120.301 1.612 RESID 20 (D): HA 5.340 5.340 5.263 0.077 RESID 20 (D): CA 54.370 54.370 52.869 1.501 RESID 20 (D): CB 42.600 42.600 42.317 0.283 RESID 20 (D): H 8.217 8.217 8.236 -0.019 RESID 21 (Y): N 120.801 120.801 120.325 0.476 RESID 21 (Y): HA 4.538 4.538 4.752 -0.214 RESID 21 (Y): CA 57.640 57.640 56.765 0.875 RESID 21 (Y): CB 42.201 42.201 42.527 -0.326 RESID 21 (Y): H 9.330 9.330 9.092 0.238 RESID 22 (T): N 118.813 118.813 119.623 -0.810 RESID 22 (T): HA 4.390 4.390 4.921 -0.531 RESID 22 (T): CA 63.230 63.230 62.341 0.889 RESID 22 (T): CB 69.380 69.380 68.546 0.834 RESID 22 (T): H 8.888 8.888 8.543 0.345 RESID 23 (I): N 129.291 129.291 122.929 6.362 RESID 23 (I): HA 4.268 4.268 4.843 -0.575 RESID 23 (I): CA 59.121 59.121 58.983 0.138 RESID 23 (I): CB 37.060 37.060 41.199 -4.139 RESID 23 (I): H 9.212 9.212 9.189 0.023 RESID 24 (V): N 127.112 127.112 119.758 7.354 RESID 24 (V): HA 5.073 5.073 4.442 0.631 RESID 24 (V): CA 60.246 60.246 62.118 -1.872 RESID 24 (V): CB 33.415 33.415 32.800 0.615 RESID 24 (V): H 8.345 8.345 8.301 0.044 RESID 25 (G): N 113.745 113.745 114.745 -1.000 RESID 25 (G): CA 45.920 45.920 44.963 0.957 RESID 25 (G): H 8.540 8.540 8.705 -0.165 RESID 26 (A): N 123.321 123.321 121.960 1.361 RESID 26 (A): HA 4.644 4.644 4.263 0.381 RESID 26 (A): CA 51.639 51.639 52.717 -1.078 RESID 26 (A): CB 19.725 19.725 17.409 2.316 RESID 26 (A): H 8.593 8.593 8.364 0.229 RESID 27 (E): N 118.135 118.135 118.543 -0.408 RESID 27 (E): HA 4.302 4.302 4.599 -0.297 RESID 27 (E): CA 55.670 55.670 58.089 -2.419 RESID 27 (E): CB 30.724 30.724 30.646 0.078 RESID 27 (E): H 8.120 8.120 8.527 -0.407 RESID 28 (S): N 115.651 115.651 114.172 1.479 RESID 28 (S): HA 4.700 4.700 4.930 -0.230 RESID 28 (S): CA 56.044 56.044 55.846 0.198 RESID 28 (S): H 8.723 8.723 8.041 0.682 RESID 29 (P): HA 4.111 4.111 4.188 -0.077 RESID 29 (P): CA 65.792 65.792 65.789 0.003 RESID 29 (P): CB 31.750 31.750 31.830 -0.080 RESID 30 (A): N 117.252 117.252 118.860 -1.608 RESID 30 (A): HA 4.028 4.028 4.117 -0.089 RESID 30 (A): CA 55.258 55.258 54.515 0.743 RESID 30 (A): CB 18.240 18.240 18.224 0.016 RESID 30 (A): H 7.994 7.994 7.819 0.175 RESID 31 (H): N 119.161 119.161 119.079 0.082 RESID 31 (H): HA 4.278 4.278 4.221 0.057 RESID 31 (H): CA 59.697 59.697 59.038 0.659 RESID 31 (H): CB 30.320 30.320 30.231 0.089 RESID 31 (H): H 7.902 7.902 7.705 0.197 RESID 32 (I): N 118.000 118.000 115.498 2.502 RESID 32 (I): HA 3.478 3.478 3.910 -0.432 RESID 32 (I): CA 63.480 63.480 63.884 -0.404 RESID 32 (I): CB 36.290 36.290 37.615 -1.325 RESID 32 (I): H 8.092 8.092 8.539 -0.447 RESID 33 (R): N 118.612 118.612 120.694 -2.082 RESID 33 (R): HA 3.911 3.911 4.174 -0.263 RESID 33 (R): CA 60.741 60.741 59.261 1.480 RESID 33 (R): CB 29.839 29.839 30.414 -0.575 RESID 33 (R): H 8.436 8.436 7.505 0.931 RESID 34 (L): N 122.935 122.935 118.084 4.851 RESID 34 (L): HA 4.154 4.154 4.371 -0.217 RESID 34 (L): CA 57.400 57.400 57.709 -0.309 RESID 34 (L): CB 41.998 41.998 41.633 0.366 RESID 34 (L): H 7.565 7.565 7.706 -0.141 RESID 35 (V): N 121.579 121.579 120.471 1.108 RESID 35 (V): HA 3.333 3.333 3.528 -0.195 RESID 35 (V): CA 66.440 66.440 66.810 -0.370 RESID 35 (V): CB 31.149 31.149 31.257 -0.108 RESID 35 (V): H 8.414 8.414 7.464 0.950 RESID 36 (A): N 121.368 121.368 121.759 -0.391 RESID 36 (A): HA 3.794 3.794 4.096 -0.302 RESID 36 (A): CA 55.555 55.555 55.221 0.334 RESID 36 (A): CB 18.310 18.310 18.086 0.224 RESID 36 (A): H 8.791 8.791 7.860 0.931 RESID 37 (A): N 119.373 119.373 120.533 -1.160 RESID 37 (A): HA 4.305 4.305 4.106 0.199 RESID 37 (A): CA 54.825 54.825 54.593 0.232 RESID 37 (A): CB 18.020 18.020 18.490 -0.470 RESID 37 (A): H 7.648 7.648 7.975 -0.327 RESID 38 (F): N 120.906 120.906 120.560 0.346 RESID 38 (F): HA 4.449 4.449 4.268 0.181 RESID 38 (F): CA 61.148 61.148 61.542 -0.394 RESID 38 (F): CB 39.350 39.350 39.526 -0.177 RESID 38 (F): H 7.923 7.923 7.879 0.044 RESID 39 (V): N 119.731 119.731 119.559 0.172 RESID 39 (V): HA 3.219 3.219 3.498 -0.279 RESID 39 (V): CA 67.520 67.520 65.613 1.907 RESID 39 (V): CB 32.059 32.059 31.934 0.125 RESID 39 (V): H 8.482 8.482 8.010 0.472 RESID 40 (D): N 120.200 120.200 120.680 -0.480 RESID 40 (D): HA 4.449 4.449 4.462 -0.013 RESID 40 (D): CA 58.600 58.600 58.034 0.566 RESID 40 (D): CB 43.300 43.300 40.822 2.478 RESID 40 (D): H 8.851 8.851 8.430 0.421 RESID 41 (D): N 120.967 120.967 120.544 0.423 RESID 41 (D): HA 4.532 4.532 4.465 0.067 RESID 41 (D): CA 57.860 57.860 57.148 0.712 RESID 41 (D): CB 40.560 40.560 40.634 -0.074 RESID 41 (D): H 8.743 8.743 7.946 0.797 RESID 42 (K): N 120.600 120.600 120.492 0.108 RESID 42 (K): HA 3.967 3.967 4.190 -0.223 RESID 42 (K): CA 57.880 57.880 59.145 -1.265 RESID 42 (K): CB 31.440 31.440 32.598 -1.158 RESID 42 (K): H 7.990 7.990 7.418 0.572 RESID 43 (M): N 119.600 119.600 114.584 5.016 RESID 43 (M): HA 3.957 3.957 4.389 -0.432 RESID 43 (M): CA 55.600 55.600 58.859 -3.259 RESID 43 (M): CB 33.950 33.950 32.111 1.839 RESID 43 (M): H 8.844 8.844 8.164 0.680 RESID 44 (H): N 115.981 115.981 119.823 -3.842 RESID 44 (H): HA 4.408 4.408 4.537 -0.129 RESID 44 (H): CA 61.250 61.250 60.401 0.849 RESID 44 (H): CB 28.045 28.045 30.503 -2.458 RESID 44 (H): H 8.296 8.296 7.678 0.618 RESID 45 (E): N 122.501 122.501 119.995 2.506 RESID 45 (E): HA 4.034 4.034 4.049 -0.015 RESID 45 (E): CA 59.580 59.580 58.838 0.742 RESID 45 (E): CB 29.533 29.533 29.132 0.401 RESID 45 (E): H 8.399 8.399 7.899 0.500 RESID 46 (F): N 118.451 118.451 120.216 -1.765 RESID 46 (F): HA 4.183 4.183 4.422 -0.239 RESID 46 (F): CA 61.689 61.689 60.736 0.953 RESID 46 (F): CB 38.979 38.979 38.672 0.307 RESID 46 (F): H 8.320 8.320 7.965 0.355 RESID 47 (S): N 114.878 114.878 112.921 1.957 RESID 47 (S): HA 4.111 4.111 4.249 -0.138 RESID 47 (S): CA 60.281 60.281 61.320 -1.039 RESID 47 (S): CB 63.321 63.321 62.711 0.610 RESID 47 (S): H 8.278 8.278 7.857 0.421 RESID 48 (E): N 118.579 118.579 119.120 -0.541 RESID 48 (E): HA 4.059 4.059 4.218 -0.159 RESID 48 (E): CA 58.641 58.641 58.410 0.231 RESID 48 (E): CB 29.720 29.720 29.991 -0.271 RESID 48 (E): H 7.651 7.651 7.552 0.099 RESID 49 (K): N 116.048 116.048 117.380 -1.332 RESID 49 (K): HA 4.211 4.211 4.294 -0.083 RESID 49 (K): CA 57.580 57.580 56.456 1.124 RESID 49 (K): CB 33.450 33.450 33.295 0.155 RESID 49 (K): H 7.281 7.281 7.483 -0.202 RESID 50 (Q): N 117.953 117.953 116.465 1.488 RESID 50 (Q): HA 4.249 4.249 4.110 0.139 RESID 50 (Q): CA 55.610 55.610 55.576 0.034 RESID 50 (Q): CB 30.050 30.050 27.344 2.706 RESID 50 (Q): H 7.930 7.930 8.219 -0.289 RESID 51 (P): HA 4.597 4.597 4.225 0.372 RESID 51 (P): CA 63.600 63.600 64.942 -1.342 RESID 51 (P): CB 32.522 32.522 32.033 0.489 RESID 52 (M): N 115.230 115.230 116.685 -1.455 RESID 52 (M): HA 4.513 4.513 4.605 -0.092 RESID 52 (M): CA 55.505 55.505 54.725 0.780 RESID 52 (M): CB 30.920 30.920 32.891 -1.971 RESID 52 (M): H 8.558 8.558 8.093 0.465 RESID 53 (L): N 120.540 120.540 118.775 1.765 RESID 53 (L): HA 4.252 4.252 4.001 0.251 RESID 53 (L): CA 55.690 55.690 55.712 -0.022 RESID 53 (L): CB 42.728 42.728 41.397 1.331 RESID 53 (L): H 7.557 7.557 7.774 -0.217 RESID 54 (D): N 121.294 121.294 117.578 3.716 RESID 54 (D): HA 4.640 4.640 4.731 -0.091 RESID 54 (D): CA 52.280 52.280 53.127 -0.847 RESID 54 (D): CB 41.330 41.330 43.025 -1.694 RESID 54 (D): H 7.941 7.941 7.760 0.181 RESID 55 (V): N 118.701 118.701 122.463 -3.762 RESID 55 (V): HA 4.277 4.277 3.965 0.312 RESID 55 (V): CA 62.510 62.510 65.993 -3.483 RESID 55 (V): CB 29.900 29.900 30.398 -0.499 RESID 55 (V): H 8.444 8.444 8.259 0.185 RESID 56 (P): HA 3.981 3.981 4.285 -0.304 RESID 56 (P): CA 66.840 66.840 65.663 1.177 RESID 56 (P): CB 30.875 30.875 31.063 -0.188 RESID 57 (K): N 114.335 114.335 115.176 -0.841 RESID 57 (K): HA 4.213 4.213 4.243 -0.030 RESID 57 (K): CA 60.027 60.027 56.540 3.487 RESID 57 (K): CB 33.700 33.700 31.465 2.235 RESID 57 (K): H 7.224 7.224 8.253 -1.029 RESID 58 (L): N 119.010 119.010 119.331 -0.321 RESID 58 (L): HA 3.714 3.714 4.267 -0.553 RESID 58 (L): CA 57.900 57.900 56.465 1.435 RESID 58 (L): CB 42.966 42.966 43.420 -0.455 RESID 58 (L): H 8.369 8.369 7.781 0.588 RESID 59 (A): N 122.559 122.559 121.139 1.420 RESID 59 (A): HA 3.720 3.720 4.155 -0.435 RESID 59 (A): CA 55.510 55.510 54.626 0.884 RESID 59 (A): CB 19.020 19.020 18.417 0.603 RESID 59 (A): H 8.686 8.686 8.011 0.675 RESID 60 (V): N 118.664 118.664 114.438 4.226 RESID 60 (V): HA 3.251 3.251 3.899 -0.648 RESID 60 (V): CA 67.397 67.397 64.872 2.525 RESID 60 (V): CB 31.340 31.340 31.031 0.309 RESID 60 (V): H 7.777 7.777 7.436 0.341 RESID 61 (L): N 118.415 118.415 121.594 -3.179 RESID 61 (L): HA 3.553 3.553 4.037 -0.484 RESID 61 (L): CA 58.150 58.150 57.791 0.359 RESID 61 (L): CB 40.340 40.340 41.501 -1.161 RESID 61 (L): H 8.328 8.328 7.507 0.821 RESID 62 (T): N 117.416 117.416 113.205 4.211 RESID 62 (T): HA 4.130 4.130 3.879 0.251 RESID 62 (T): CA 67.220 67.220 66.044 1.176 RESID 62 (T): CB 68.364 68.364 68.039 0.325 RESID 62 (T): H 7.787 7.787 7.462 0.325 RESID 63 (A): N 124.319 124.319 124.284 0.035 RESID 63 (A): HA 3.746 3.746 4.095 -0.349 RESID 63 (A): CA 56.243 56.243 54.999 1.244 RESID 63 (A): CB 17.121 17.121 17.986 -0.865 RESID 63 (A): H 8.175 8.175 7.404 0.771 RESID 64 (V): N 116.756 116.756 118.711 -1.955 RESID 64 (V): HA 3.324 3.324 3.701 -0.377 RESID 64 (V): CA 66.543 66.543 65.498 1.045 RESID 64 (V): CB 31.340 31.340 31.848 -0.508 RESID 64 (V): H 8.422 8.422 7.537 0.885 RESID 65 (Q): N 120.091 120.091 120.576 -0.485 RESID 65 (Q): HA 4.015 4.015 4.177 -0.162 RESID 65 (Q): CA 59.290 59.290 59.081 0.209 RESID 65 (Q): CB 28.450 28.450 28.924 -0.474 RESID 65 (Q): H 7.924 7.924 7.667 0.257 RESID 66 (I): N 118.358 118.358 120.532 -2.174 RESID 66 (I): HA 3.526 3.526 3.782 -0.256 RESID 66 (I): CA 65.305 65.305 65.065 0.240 RESID 66 (I): H 8.441 8.441 8.322 0.119 RESID 67 (A): N 121.518 121.518 121.589 -0.071 RESID 67 (A): HA 4.025 4.025 4.074 -0.049 RESID 67 (A): CA 55.501 55.501 55.583 -0.082 RESID 67 (A): CB 19.668 19.668 18.346 1.322 RESID 67 (A): H 8.947 8.947 7.923 1.024 RESID 68 (S): N 112.523 112.523 114.054 -1.531 RESID 68 (S): HA 4.174 4.174 4.187 -0.013 RESID 68 (S): CA 61.429 61.429 61.641 -0.212 RESID 68 (S): CB 63.011 63.011 62.771 0.240 RESID 68 (S): H 8.492 8.492 7.783 0.709 RESID 69 (E): N 117.397 117.397 122.440 -5.043 RESID 69 (E): HA 3.998 3.998 4.076 -0.078 RESID 69 (E): CA 59.181 59.181 59.183 -0.002 RESID 69 (E): CB 28.760 28.760 29.465 -0.705 RESID 69 (E): H 7.579 7.579 8.186 -0.607 RESID 70 (Y): N 120.853 120.853 118.862 1.991 RESID 70 (Y): HA 4.352 4.352 4.467 -0.115 RESID 70 (Y): CA 60.530 60.530 60.456 0.073 RESID 70 (Y): CB 38.480 38.480 38.259 0.221 RESID 70 (Y): H 8.635 8.635 8.083 0.552 RESID 71 (L): N 119.400 119.400 121.909 -2.509 RESID 71 (L): HA 3.554 3.554 4.038 -0.484 RESID 71 (L): CA 58.368 58.368 57.947 0.421 RESID 71 (L): CB 40.564 40.564 41.957 -1.393 RESID 71 (L): H 8.836 8.836 7.770 1.066 RESID 72 (K): N 119.127 119.127 118.569 0.558 RESID 72 (K): HA 4.095 4.095 4.122 -0.027 RESID 72 (K): CA 59.780 59.780 59.009 0.771 RESID 72 (K): CB 32.640 32.640 31.953 0.687 RESID 72 (K): H 7.957 7.957 7.663 0.294 RESID 73 (L): N 122.487 122.487 121.931 0.556 RESID 73 (L): HA 4.127 4.127 4.256 -0.129 RESID 73 (L): CA 57.340 57.340 57.843 -0.503 RESID 73 (L): CB 41.020 41.020 41.812 -0.792 RESID 73 (L): H 8.033 8.033 7.335 0.698 RESID 74 (K): N 120.309 120.309 118.537 1.772 RESID 74 (K): HA 3.759 3.759 4.119 -0.360 RESID 74 (K): CA 60.700 60.700 59.475 1.225 RESID 74 (K): CB 32.140 32.140 31.858 0.282 RESID 74 (K): H 8.750 8.750 7.971 0.779 RESID 75 (E): N 118.296 118.296 120.327 -2.031 RESID 75 (E): HA 4.098 4.098 4.134 -0.036 RESID 75 (E): CA 59.330 59.330 58.948 0.382 RESID 75 (E): CB 29.500 29.500 29.362 0.138 RESID 75 (E): H 7.274 7.274 7.985 -0.711 RESID 76 (E): N 120.788 120.788 120.156 0.632 RESID 76 (E): HA 4.152 4.152 4.053 0.099 RESID 76 (E): CA 59.082 59.082 59.352 -0.271 RESID 76 (E): CB 29.235 29.235 29.638 -0.403 RESID 76 (E): H 7.756 7.756 7.634 0.122 RESID 77 (Y): N 121.399 121.399 120.188 1.211 RESID 77 (Y): HA 4.210 4.210 4.081 0.129 RESID 77 (Y): CA 61.704 61.704 60.809 0.895 RESID 77 (Y): CB 38.889 38.889 38.303 0.586 RESID 77 (Y): H 9.401 9.401 7.807 1.594 RESID 78 (Q): N 118.068 118.068 116.878 1.190 RESID 78 (Q): HA 3.784 3.784 3.647 0.137 RESID 78 (Q): CA 58.915 58.915 58.261 0.654 RESID 78 (Q): CB 27.880 27.880 28.120 -0.241 RESID 78 (Q): H 8.169 8.169 7.789 0.380 RESID 79 (R): N 118.446 118.446 120.801 -2.355 RESID 79 (R): HA 4.045 4.045 4.425 -0.380 RESID 79 (R): CA 59.310 59.310 59.081 0.229 RESID 79 (R): CB 30.220 30.220 30.147 0.073 RESID 79 (R): H 7.814 7.814 8.144 -0.330 RESID 80 (L): N 121.039 121.039 120.251 0.788 RESID 80 (L): HA 4.130 4.130 4.123 0.007 RESID 80 (L): CA 57.689 57.689 57.793 -0.104 RESID 80 (L): CB 41.670 41.670 42.036 -0.366 RESID 80 (L): H 7.989 7.989 7.880 0.109 RESID 81 (R): N 117.498 117.498 118.176 -0.678 RESID 81 (R): HA 3.717 3.717 3.946 -0.229 RESID 81 (R): CA 59.030 59.030 59.434 -0.405 RESID 81 (R): CB 29.500 29.500 29.961 -0.461 RESID 81 (R): H 8.241 8.241 7.710 0.531 RESID 82 (E): N 117.300 117.300 117.993 -0.693 RESID 82 (E): HA 4.060 4.060 3.979 0.081 RESID 82 (E): CA 58.205 58.205 58.729 -0.524 RESID 82 (E): CB 29.539 29.539 28.820 0.719 RESID 82 (E): H 7.671 7.671 8.248 -0.577 RESID 83 (Q): N 117.205 117.205 117.864 -0.659 RESID 83 (Q): HA 4.192 4.192 4.170 0.022 RESID 83 (Q): CA 56.940 56.940 57.841 -0.901 RESID 83 (Q): CB 29.110 29.110 28.909 0.201 RESID 83 (Q): H 7.745 7.745 7.519 0.226 RESID 84 (L): N 120.465 120.465 118.553 1.912 RESID 84 (L): HA 4.301 4.301 4.309 -0.008 RESID 84 (L): CA 55.180 55.180 55.257 -0.076 RESID 84 (L): CB 42.190 42.190 43.462 -1.272 RESID 84 (L): H 7.500 7.500 7.416 0.084 RESID 85 (K): N 126.524 126.524 119.598 6.926 RESID 85 (K): HA 4.063 4.063 4.283 -0.220 RESID 85 (K): CA 57.499 57.499 56.371 1.128 RESID 85 (K): CB 33.640 33.640 32.179 1.461 RESID 85 (K): H 7.525 7.525 7.720 -0.195 N HA C CA CB H RESID 9 (K): -2.304 -0.413 ----- 0.800 -1.170 0.305 RESID 10 (T): 3.644 -0.171 ----- 0.434 -0.079 0.429 RESID 11 (R): 1.233 -0.185 ----- 0.118 -0.051 -0.134 RESID 12 (V): 1.797 -0.129 ----- 0.864 -0.599 -0.346 RESID 13 (S): -2.253 -0.035 ----- -0.308 -0.142 0.053 RESID 14 (V): -1.553 -0.104 ----- -2.921 0.412 0.143 RESID 15 (R): -0.017 0.306 ----- -0.620 0.479 -0.085 RESID 16 (I): -1.206 -0.494 ----- 0.291 0.480 0.068 RESID 17 (Y): 7.876 -0.336 ----- 0.190 1.548 0.376 RESID 18 (G): -1.980 ----- ----- 0.697 ----- 0.028 RESID 19 (Q): -2.548 0.072 ----- -0.964 1.913 -0.116 RESID 20 (D): 1.612 0.077 ----- 1.501 0.283 -0.019 RESID 21 (Y): 0.476 -0.214 ----- 0.875 -0.326 0.238 RESID 22 (T): -0.810 -0.531 ----- 0.889 0.834 0.345 RESID 23 (I): 6.362 -0.575 ----- 0.138 -4.139 0.023 RESID 24 (V): 7.354 0.631 ----- -1.872 0.615 0.044 RESID 25 (G): -1.000 ----- ----- 0.957 ----- -0.165 RESID 26 (A): 1.361 0.381 ----- -1.078 2.316 0.229 RESID 27 (E): -0.408 -0.297 ----- -2.419 0.078 -0.407 RESID 28 (S): 1.479 -0.230 ----- 0.198 ----- 0.682 RESID 29 (P): ----- -0.077 ----- 0.003 -0.080 ----- RESID 30 (A): -1.608 -0.089 ----- 0.743 0.016 0.175 RESID 31 (H): 0.082 0.057 ----- 0.659 0.089 0.197 RESID 32 (I): 2.502 -0.432 ----- -0.404 -1.325 -0.447 RESID 33 (R): -2.082 -0.263 ----- 1.480 -0.575 0.931 RESID 34 (L): 4.851 -0.217 ----- -0.309 0.366 -0.141 RESID 35 (V): 1.108 -0.195 ----- -0.370 -0.108 0.950 RESID 36 (A): -0.391 -0.302 ----- 0.334 0.224 0.931 RESID 37 (A): -1.160 0.199 ----- 0.232 -0.470 -0.327 RESID 38 (F): 0.346 0.181 ----- -0.394 -0.177 0.044 RESID 39 (V): 0.172 -0.279 ----- 1.907 0.125 0.472 RESID 40 (D): -0.480 -0.013 ----- 0.566 2.478 0.421 RESID 41 (D): 0.423 0.067 ----- 0.712 -0.074 0.797 RESID 42 (K): 0.108 -0.223 ----- -1.265 -1.158 0.572 RESID 43 (M): 5.016 -0.432 ----- -3.259 1.839 0.680 RESID 44 (H): -3.842 -0.129 ----- 0.849 -2.458 0.618 RESID 45 (E): 2.506 -0.015 ----- 0.742 0.401 0.500 RESID 46 (F): -1.765 -0.239 ----- 0.953 0.307 0.355 RESID 47 (S): 1.957 -0.138 ----- -1.039 0.610 0.421 RESID 48 (E): -0.541 -0.159 ----- 0.231 -0.271 0.099 RESID 49 (K): -1.332 -0.083 ----- 1.124 0.155 -0.202 RESID 50 (Q): 1.488 0.139 ----- 0.034 2.706 -0.289 RESID 51 (P): ----- 0.372 ----- -1.342 0.489 ----- RESID 52 (M): -1.455 -0.092 ----- 0.780 -1.971 0.465 RESID 53 (L): 1.765 0.251 ----- -0.022 1.331 -0.217 RESID 54 (D): 3.716 -0.091 ----- -0.847 -1.694 0.181 RESID 55 (V): -3.762 0.312 ----- -3.483 -0.499 0.185 RESID 56 (P): ----- -0.304 ----- 1.177 -0.188 ----- RESID 57 (K): -0.841 -0.030 ----- 3.487 2.235 -1.029 RESID 58 (L): -0.321 -0.553 ----- 1.435 -0.455 0.588 RESID 59 (A): 1.420 -0.435 ----- 0.884 0.603 0.675 RESID 60 (V): 4.226 -0.648 ----- 2.525 0.309 0.341 RESID 61 (L): -3.179 -0.484 ----- 0.359 -1.161 0.821 RESID 62 (T): 4.211 0.251 ----- 1.176 0.325 0.325 RESID 63 (A): 0.035 -0.349 ----- 1.244 -0.865 0.771 RESID 64 (V): -1.955 -0.377 ----- 1.045 -0.508 0.885 RESID 65 (Q): -0.485 -0.162 ----- 0.209 -0.474 0.257 RESID 66 (I): -2.174 -0.256 ----- 0.240 ----- 0.119 RESID 67 (A): -0.071 -0.049 ----- -0.082 1.322 1.024 RESID 68 (S): -1.531 -0.013 ----- -0.212 0.240 0.709 RESID 69 (E): -5.043 -0.078 ----- -0.002 -0.705 -0.607 RESID 70 (Y): 1.991 -0.115 ----- 0.073 0.221 0.552 RESID 71 (L): -2.509 -0.484 ----- 0.421 -1.393 1.066 RESID 72 (K): 0.558 -0.027 ----- 0.771 0.687 0.294 RESID 73 (L): 0.556 -0.129 ----- -0.503 -0.792 0.698 RESID 74 (K): 1.772 -0.360 ----- 1.225 0.282 0.779 RESID 75 (E): -2.031 -0.036 ----- 0.382 0.138 -0.711 RESID 76 (E): 0.632 0.099 ----- -0.271 -0.403 0.122 RESID 77 (Y): 1.211 0.129 ----- 0.895 0.586 1.594 RESID 78 (Q): 1.190 0.137 ----- 0.654 -0.241 0.380 RESID 79 (R): -2.355 -0.380 ----- 0.229 0.073 -0.330 RESID 80 (L): 0.788 0.007 ----- -0.104 -0.366 0.109 RESID 81 (R): -0.678 -0.229 ----- -0.405 -0.461 0.531 RESID 82 (E): -0.693 0.081 ----- -0.524 0.719 -0.577 RESID 83 (Q): -0.659 0.022 ----- -0.901 0.201 0.226 RESID 84 (L): 1.912 -0.008 ----- -0.076 -1.272 0.084 RESID 85 (K): 6.926 -0.220 ----- 1.128 1.461 -0.195 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 74 Average Difference: -0.401 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 80 Average Difference: 0.104 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 78 Average Difference: -0.166 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 74 Average Difference: -0.050 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 74 Average Difference: -0.251 +/- 0.467 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.651 -0.255 RESID 8 (P): CA 63.046 63.046 61.872 1.174 RESID 8 (P): CB 32.151 32.151 32.826 -0.675 RESID 9 (K): N 121.282 121.282 119.689 1.593 RESID 9 (K): HA 4.373 4.373 4.109 0.264 RESID 9 (K): CA 56.140 56.140 57.352 -1.212 RESID 9 (K): CB 33.680 33.680 31.715 1.964 RESID 9 (K): H 8.363 8.363 8.429 -0.066 RESID 10 (T): N 117.787 117.787 117.715 0.072 RESID 10 (T): HA 4.357 4.357 4.650 -0.293 RESID 10 (T): CA 61.620 61.620 59.790 1.830 RESID 10 (T): CB 70.393 70.393 70.190 0.203 RESID 10 (T): H 8.675 8.675 8.140 0.535 RESID 11 (R): N 123.980 123.980 121.614 2.366 RESID 11 (R): HA 5.043 5.043 5.419 -0.376 RESID 11 (R): CA 55.142 55.142 54.809 0.334 RESID 11 (R): CB 32.130 32.130 32.331 -0.201 RESID 11 (R): H 8.322 8.322 8.412 -0.090 RESID 12 (V): N 124.311 124.311 123.055 1.256 RESID 12 (V): HA 4.410 4.410 4.568 -0.158 RESID 12 (V): CA 60.866 60.866 59.842 1.024 RESID 12 (V): CB 35.447 35.447 36.106 -0.659 RESID 12 (V): H 8.853 8.853 9.053 -0.200 RESID 13 (S): N 122.286 122.286 122.862 -0.576 RESID 13 (S): HA 5.435 5.435 5.299 0.136 RESID 13 (S): CA 57.199 57.199 56.617 0.582 RESID 13 (S): CB 63.535 63.535 63.858 -0.323 RESID 13 (S): H 8.581 8.581 8.424 0.157 RESID 14 (V): N 119.340 119.340 119.701 -0.361 RESID 14 (V): HA 4.491 4.491 4.580 -0.089 RESID 14 (V): CA 56.271 56.271 59.174 -2.903 RESID 14 (V): CB 35.709 35.709 35.609 0.099 RESID 14 (V): H 9.154 9.154 9.169 -0.015 RESID 15 (R): N 123.689 123.689 123.190 0.499 RESID 15 (R): HA 5.333 5.333 5.273 0.060 RESID 15 (R): CA 54.830 54.830 55.128 -0.298 RESID 15 (R): CB 31.780 31.780 31.466 0.314 RESID 15 (R): H 8.467 8.467 8.519 -0.052 RESID 16 (I): N 125.117 125.117 126.083 -0.966 RESID 16 (I): HA 4.189 4.189 4.697 -0.508 RESID 16 (I): CA 61.240 61.240 60.565 0.675 RESID 16 (I): CB 41.680 41.680 40.816 0.864 RESID 16 (I): H 9.174 9.174 9.239 -0.065 RESID 17 (Y): N 137.064 137.064 129.441 7.623 RESID 17 (Y): HA 3.836 3.836 4.153 -0.317 RESID 17 (Y): CA 59.876 59.876 59.669 0.207 RESID 17 (Y): CB 39.379 39.379 37.578 1.801 RESID 17 (Y): H 10.623 10.623 10.172 0.451 RESID 18 (G): N 102.991 102.991 104.806 -1.815 RESID 18 (G): CA 45.674 45.674 44.878 0.796 RESID 18 (G): H 8.604 8.604 8.644 -0.040 RESID 19 (Q): N 119.104 119.104 119.509 -0.405 RESID 19 (Q): HA 4.566 4.566 4.523 0.043 RESID 19 (Q): CA 53.719 53.719 54.135 -0.416 RESID 19 (Q): CB 32.230 32.230 31.968 0.262 RESID 19 (Q): H 7.724 7.724 7.820 -0.096 RESID 20 (D): N 121.913 121.913 120.909 1.004 RESID 20 (D): HA 5.340 5.340 5.176 0.164 RESID 20 (D): CA 54.370 54.370 53.508 0.862 RESID 20 (D): CB 42.600 42.600 41.631 0.969 RESID 20 (D): H 8.217 8.217 8.286 -0.069 RESID 21 (Y): N 120.801 120.801 124.797 -3.996 RESID 21 (Y): HA 4.538 4.538 4.780 -0.242 RESID 21 (Y): CA 57.640 57.640 56.784 0.856 RESID 21 (Y): CB 42.201 42.201 42.577 -0.376 RESID 21 (Y): H 9.330 9.330 9.143 0.187 RESID 22 (T): N 118.813 118.813 120.839 -2.026 RESID 22 (T): HA 4.390 4.390 5.509 -1.119 RESID 22 (T): CA 63.230 63.230 61.488 1.742 RESID 22 (T): CB 69.380 69.380 69.718 -0.338 RESID 22 (T): H 8.888 8.888 8.535 0.353 RESID 23 (I): N 129.291 129.291 121.440 7.851 RESID 23 (I): HA 4.268 4.268 4.782 -0.514 RESID 23 (I): CA 59.121 59.121 58.948 0.173 RESID 23 (I): CB 37.060 37.060 41.087 -4.027 RESID 23 (I): H 9.212 9.212 9.031 0.181 RESID 24 (V): N 127.112 127.112 121.004 6.108 RESID 24 (V): HA 5.073 5.073 4.888 0.185 RESID 24 (V): CA 60.246 60.246 61.599 -1.353 RESID 24 (V): CB 33.415 33.415 31.577 1.838 RESID 24 (V): H 8.345 8.345 8.434 -0.089 RESID 25 (G): N 113.745 113.745 114.828 -1.083 RESID 25 (G): CA 45.920 45.920 45.501 0.419 RESID 25 (G): H 8.540 8.540 8.238 0.302 RESID 26 (A): N 123.321 123.321 126.173 -2.852 RESID 26 (A): HA 4.644 4.644 4.599 0.045 RESID 26 (A): CA 51.639 51.639 52.621 -0.982 RESID 26 (A): CB 19.725 19.725 19.963 -0.238 RESID 26 (A): H 8.593 8.593 8.226 0.367 RESID 27 (E): N 118.135 118.135 118.489 -0.354 RESID 27 (E): HA 4.302 4.302 4.216 0.086 RESID 27 (E): CA 55.670 55.670 57.029 -1.359 RESID 27 (E): CB 30.724 30.724 30.054 0.670 RESID 27 (E): H 8.120 8.120 8.487 -0.367 RESID 28 (S): N 115.651 115.651 114.515 1.136 RESID 28 (S): HA 4.700 4.700 4.739 -0.039 RESID 28 (S): CA 56.044 56.044 56.421 -0.377 RESID 28 (S): H 8.723 8.723 7.625 1.098 RESID 29 (P): HA 4.111 4.111 4.184 -0.073 RESID 29 (P): CA 65.792 65.792 65.133 0.659 RESID 29 (P): CB 31.750 31.750 32.086 -0.336 RESID 30 (A): N 117.252 117.252 120.370 -3.118 RESID 30 (A): HA 4.028 4.028 4.149 -0.121 RESID 30 (A): CA 55.258 55.258 54.320 0.938 RESID 30 (A): CB 18.240 18.240 18.346 -0.106 RESID 30 (A): H 7.994 7.994 8.149 -0.155 RESID 31 (H): N 119.161 119.161 119.375 -0.214 RESID 31 (H): HA 4.278 4.278 4.264 0.014 RESID 31 (H): CA 59.697 59.697 59.607 0.090 RESID 31 (H): CB 30.320 30.320 30.035 0.284 RESID 31 (H): H 7.902 7.902 8.092 -0.190 RESID 32 (I): N 118.000 118.000 114.968 3.032 RESID 32 (I): HA 3.478 3.478 3.808 -0.330 RESID 32 (I): CA 63.480 63.480 64.930 -1.450 RESID 32 (I): CB 36.290 36.290 37.642 -1.352 RESID 32 (I): H 8.092 8.092 8.000 0.092 RESID 33 (R): N 118.612 118.612 119.541 -0.929 RESID 33 (R): HA 3.911 3.911 4.191 -0.280 RESID 33 (R): CA 60.741 60.741 58.892 1.849 RESID 33 (R): CB 29.839 29.839 30.298 -0.459 RESID 33 (R): H 8.436 8.436 7.278 1.158 RESID 34 (L): N 122.935 122.935 118.831 4.104 RESID 34 (L): HA 4.154 4.154 4.299 -0.145 RESID 34 (L): CA 57.400 57.400 57.737 -0.337 RESID 34 (L): CB 41.998 41.998 41.117 0.881 RESID 34 (L): H 7.565 7.565 7.893 -0.328 RESID 35 (V): N 121.579 121.579 120.582 0.997 RESID 35 (V): HA 3.333 3.333 3.470 -0.137 RESID 35 (V): CA 66.440 66.440 67.419 -0.979 RESID 35 (V): CB 31.149 31.149 30.979 0.170 RESID 35 (V): H 8.414 8.414 7.982 0.432 RESID 36 (A): N 121.368 121.368 121.468 -0.100 RESID 36 (A): HA 3.794 3.794 4.094 -0.300 RESID 36 (A): CA 55.555 55.555 55.153 0.402 RESID 36 (A): CB 18.310 18.310 17.965 0.344 RESID 36 (A): H 8.791 8.791 7.671 1.120 RESID 37 (A): N 119.373 119.373 121.497 -2.124 RESID 37 (A): HA 4.305 4.305 4.027 0.278 RESID 37 (A): CA 54.825 54.825 54.905 -0.080 RESID 37 (A): CB 18.020 18.020 18.405 -0.385 RESID 37 (A): H 7.648 7.648 7.595 0.053 RESID 38 (F): N 120.906 120.906 119.622 1.284 RESID 38 (F): HA 4.449 4.449 4.178 0.271 RESID 38 (F): CA 61.148 61.148 61.851 -0.703 RESID 38 (F): CB 39.350 39.350 39.389 -0.039 RESID 38 (F): H 7.923 7.923 8.038 -0.115 RESID 39 (V): N 119.731 119.731 118.764 0.967 RESID 39 (V): HA 3.219 3.219 3.577 -0.358 RESID 39 (V): CA 67.520 67.520 67.040 0.480 RESID 39 (V): CB 32.059 32.059 31.438 0.621 RESID 39 (V): H 8.482 8.482 7.760 0.722 RESID 40 (D): N 120.200 120.200 120.802 -0.602 RESID 40 (D): HA 4.449 4.449 4.406 0.043 RESID 40 (D): CA 58.600 58.600 58.287 0.313 RESID 40 (D): CB 43.300 43.300 40.943 2.357 RESID 40 (D): H 8.851 8.851 8.370 0.481 RESID 41 (D): N 120.967 120.967 119.772 1.195 RESID 41 (D): HA 4.532 4.532 4.437 0.095 RESID 41 (D): CA 57.860 57.860 56.738 1.122 RESID 41 (D): CB 40.560 40.560 40.985 -0.425 RESID 41 (D): H 8.743 8.743 7.992 0.751 RESID 42 (K): N 120.600 120.600 119.918 0.682 RESID 42 (K): HA 3.967 3.967 4.207 -0.240 RESID 42 (K): CA 57.880 57.880 59.080 -1.200 RESID 42 (K): CB 31.440 31.440 32.262 -0.822 RESID 42 (K): H 7.990 7.990 7.686 0.304 RESID 43 (M): N 119.600 119.600 118.005 1.595 RESID 43 (M): HA 3.957 3.957 4.186 -0.229 RESID 43 (M): CA 55.600 55.600 59.655 -4.055 RESID 43 (M): CB 33.950 33.950 32.529 1.421 RESID 43 (M): H 8.844 8.844 8.607 0.237 RESID 44 (H): N 115.981 115.981 120.225 -4.244 RESID 44 (H): HA 4.408 4.408 4.320 0.088 RESID 44 (H): CA 61.250 61.250 60.741 0.509 RESID 44 (H): CB 28.045 28.045 30.495 -2.450 RESID 44 (H): H 8.296 8.296 7.965 0.331 RESID 45 (E): N 122.501 122.501 117.749 4.752 RESID 45 (E): HA 4.034 4.034 3.969 0.065 RESID 45 (E): CA 59.580 59.580 58.423 1.157 RESID 45 (E): CB 29.533 29.533 28.911 0.622 RESID 45 (E): H 8.399 8.399 8.244 0.155 RESID 46 (F): N 118.451 118.451 117.761 0.690 RESID 46 (F): HA 4.183 4.183 4.587 -0.404 RESID 46 (F): CA 61.689 61.689 59.915 1.774 RESID 46 (F): CB 38.979 38.979 39.231 -0.252 RESID 46 (F): H 8.320 8.320 7.699 0.621 RESID 47 (S): N 114.878 114.878 115.152 -0.274 RESID 47 (S): HA 4.111 4.111 4.188 -0.077 RESID 47 (S): CA 60.281 60.281 61.951 -1.670 RESID 47 (S): CB 63.321 63.321 62.774 0.547 RESID 47 (S): H 8.278 8.278 7.969 0.309 RESID 48 (E): N 118.579 118.579 120.194 -1.615 RESID 48 (E): HA 4.059 4.059 4.123 -0.064 RESID 48 (E): CA 58.641 58.641 58.376 0.265 RESID 48 (E): CB 29.720 29.720 29.168 0.552 RESID 48 (E): H 7.651 7.651 8.205 -0.554 RESID 49 (K): N 116.048 116.048 116.707 -0.659 RESID 49 (K): HA 4.211 4.211 4.274 -0.063 RESID 49 (K): CA 57.580 57.580 56.025 1.555 RESID 49 (K): CB 33.450 33.450 32.832 0.618 RESID 49 (K): H 7.281 7.281 7.404 -0.123 RESID 50 (Q): N 117.953 117.953 116.316 1.637 RESID 50 (Q): HA 4.249 4.249 4.102 0.147 RESID 50 (Q): CA 55.610 55.610 55.530 0.080 RESID 50 (Q): CB 30.050 30.050 27.024 3.026 RESID 50 (Q): H 7.930 7.930 7.588 0.342 RESID 51 (P): HA 4.597 4.597 4.269 0.328 RESID 51 (P): CA 63.600 63.600 64.927 -1.327 RESID 51 (P): CB 32.522 32.522 32.019 0.503 RESID 52 (M): N 115.230 115.230 113.737 1.493 RESID 52 (M): HA 4.513 4.513 4.746 -0.233 RESID 52 (M): CA 55.505 55.505 54.195 1.310 RESID 52 (M): CB 30.920 30.920 33.360 -2.440 RESID 52 (M): H 8.558 8.558 8.147 0.411 RESID 53 (L): N 120.540 120.540 120.266 0.274 RESID 53 (L): HA 4.252 4.252 4.034 0.218 RESID 53 (L): CA 55.690 55.690 55.211 0.479 RESID 53 (L): CB 42.728 42.728 40.981 1.747 RESID 53 (L): H 7.557 7.557 8.028 -0.471 RESID 54 (D): N 121.294 121.294 118.572 2.722 RESID 54 (D): HA 4.640 4.640 4.736 -0.096 RESID 54 (D): CA 52.280 52.280 53.117 -0.837 RESID 54 (D): CB 41.330 41.330 43.066 -1.736 RESID 54 (D): H 7.941 7.941 7.816 0.125 RESID 55 (V): N 118.701 118.701 123.869 -5.168 RESID 55 (V): HA 4.277 4.277 3.981 0.296 RESID 55 (V): CA 62.510 62.510 66.519 -4.009 RESID 55 (V): CB 29.900 29.900 29.541 0.359 RESID 55 (V): H 8.444 8.444 8.430 0.014 RESID 56 (P): HA 3.981 3.981 4.172 -0.191 RESID 56 (P): CA 66.840 66.840 65.864 0.976 RESID 56 (P): CB 30.875 30.875 30.968 -0.093 RESID 57 (K): N 114.335 114.335 116.900 -2.565 RESID 57 (K): HA 4.213 4.213 4.195 0.018 RESID 57 (K): CA 60.027 60.027 58.215 1.812 RESID 57 (K): CB 33.700 33.700 31.509 2.191 RESID 57 (K): H 7.224 7.224 8.514 -1.290 RESID 58 (L): N 119.010 119.010 120.791 -1.781 RESID 58 (L): HA 3.714 3.714 4.179 -0.465 RESID 58 (L): CA 57.900 57.900 56.958 0.942 RESID 58 (L): CB 42.966 42.966 41.166 1.800 RESID 58 (L): H 8.369 8.369 7.688 0.681 RESID 59 (A): N 122.559 122.559 122.458 0.101 RESID 59 (A): HA 3.720 3.720 3.979 -0.259 RESID 59 (A): CA 55.510 55.510 54.976 0.534 RESID 59 (A): CB 19.020 19.020 18.624 0.396 RESID 59 (A): H 8.686 8.686 8.155 0.531 RESID 60 (V): N 118.664 118.664 115.470 3.194 RESID 60 (V): HA 3.251 3.251 3.768 -0.517 RESID 60 (V): CA 67.397 67.397 65.333 2.064 RESID 60 (V): CB 31.340 31.340 31.299 0.041 RESID 60 (V): H 7.777 7.777 7.679 0.098 RESID 61 (L): N 118.415 118.415 121.119 -2.704 RESID 61 (L): HA 3.553 3.553 3.956 -0.403 RESID 61 (L): CA 58.150 58.150 58.317 -0.167 RESID 61 (L): CB 40.340 40.340 41.523 -1.183 RESID 61 (L): H 8.328 8.328 7.359 0.969 RESID 62 (T): N 117.416 117.416 114.047 3.369 RESID 62 (T): HA 4.130 4.130 3.793 0.337 RESID 62 (T): CA 67.220 67.220 65.975 1.245 RESID 62 (T): CB 68.364 68.364 67.922 0.442 RESID 62 (T): H 7.787 7.787 7.604 0.183 RESID 63 (A): N 124.319 124.319 124.212 0.107 RESID 63 (A): HA 3.746 3.746 4.081 -0.335 RESID 63 (A): CA 56.243 56.243 55.067 1.176 RESID 63 (A): CB 17.121 17.121 18.051 -0.930 RESID 63 (A): H 8.175 8.175 7.504 0.671 RESID 64 (V): N 116.756 116.756 118.139 -1.383 RESID 64 (V): HA 3.324 3.324 3.600 -0.276 RESID 64 (V): CA 66.543 66.543 65.579 0.964 RESID 64 (V): CB 31.340 31.340 31.830 -0.490 RESID 64 (V): H 8.422 8.422 7.836 0.586 RESID 65 (Q): N 120.091 120.091 119.977 0.114 RESID 65 (Q): HA 4.015 4.015 4.045 -0.030 RESID 65 (Q): CA 59.290 59.290 58.814 0.476 RESID 65 (Q): CB 28.450 28.450 28.799 -0.349 RESID 65 (Q): H 7.924 7.924 7.566 0.358 RESID 66 (I): N 118.358 118.358 120.524 -2.166 RESID 66 (I): HA 3.526 3.526 3.856 -0.330 RESID 66 (I): CA 65.305 65.305 64.986 0.319 RESID 66 (I): H 8.441 8.441 8.559 -0.118 RESID 67 (A): N 121.518 121.518 121.939 -0.421 RESID 67 (A): HA 4.025 4.025 4.037 -0.012 RESID 67 (A): CA 55.501 55.501 55.629 -0.128 RESID 67 (A): CB 19.668 19.668 18.244 1.423 RESID 67 (A): H 8.947 8.947 7.729 1.218 RESID 68 (S): N 112.523 112.523 114.391 -1.868 RESID 68 (S): HA 4.174 4.174 4.114 0.060 RESID 68 (S): CA 61.429 61.429 61.731 -0.302 RESID 68 (S): CB 63.011 63.011 62.429 0.582 RESID 68 (S): H 8.492 8.492 8.048 0.444 RESID 69 (E): N 117.397 117.397 121.621 -4.224 RESID 69 (E): HA 3.998 3.998 4.058 -0.060 RESID 69 (E): CA 59.181 59.181 58.987 0.194 RESID 69 (E): CB 28.760 28.760 29.391 -0.631 RESID 69 (E): H 7.579 7.579 8.075 -0.496 RESID 70 (Y): N 120.853 120.853 117.900 2.953 RESID 70 (Y): HA 4.352 4.352 4.503 -0.151 RESID 70 (Y): CA 60.530 60.530 60.637 -0.107 RESID 70 (Y): CB 38.480 38.480 39.088 -0.608 RESID 70 (Y): H 8.635 8.635 7.716 0.919 RESID 71 (L): N 119.400 119.400 121.102 -1.702 RESID 71 (L): HA 3.554 3.554 3.964 -0.410 RESID 71 (L): CA 58.368 58.368 58.084 0.284 RESID 71 (L): CB 40.564 40.564 42.002 -1.438 RESID 71 (L): H 8.836 8.836 8.417 0.419 RESID 72 (K): N 119.127 119.127 119.666 -0.539 RESID 72 (K): HA 4.095 4.095 4.096 -0.001 RESID 72 (K): CA 59.780 59.780 59.030 0.750 RESID 72 (K): CB 32.640 32.640 31.662 0.978 RESID 72 (K): H 7.957 7.957 7.916 0.041 RESID 73 (L): N 122.487 122.487 121.698 0.789 RESID 73 (L): HA 4.127 4.127 4.215 -0.088 RESID 73 (L): CA 57.340 57.340 57.740 -0.400 RESID 73 (L): CB 41.020 41.020 41.927 -0.907 RESID 73 (L): H 8.033 8.033 7.656 0.377 RESID 74 (K): N 120.309 120.309 118.644 1.665 RESID 74 (K): HA 3.759 3.759 4.119 -0.359 RESID 74 (K): CA 60.700 60.700 59.207 1.493 RESID 74 (K): CB 32.140 32.140 31.665 0.475 RESID 74 (K): H 8.750 8.750 7.904 0.846 RESID 75 (E): N 118.296 118.296 121.246 -2.950 RESID 75 (E): HA 4.098 4.098 4.077 0.021 RESID 75 (E): CA 59.330 59.330 59.130 0.201 RESID 75 (E): CB 29.500 29.500 29.261 0.239 RESID 75 (E): H 7.274 7.274 7.979 -0.705 RESID 76 (E): N 120.788 120.788 119.736 1.052 RESID 76 (E): HA 4.152 4.152 4.084 0.068 RESID 76 (E): CA 59.082 59.082 59.136 -0.054 RESID 76 (E): CB 29.235 29.235 29.663 -0.428 RESID 76 (E): H 7.756 7.756 7.655 0.101 RESID 77 (Y): N 121.399 121.399 120.541 0.858 RESID 77 (Y): HA 4.210 4.210 4.120 0.090 RESID 77 (Y): CA 61.704 61.704 60.457 1.247 RESID 77 (Y): CB 38.889 38.889 38.230 0.659 RESID 77 (Y): H 9.401 9.401 7.723 1.678 RESID 78 (Q): N 118.068 118.068 117.261 0.807 RESID 78 (Q): HA 3.784 3.784 3.821 -0.037 RESID 78 (Q): CA 58.915 58.915 58.580 0.335 RESID 78 (Q): CB 27.880 27.880 28.439 -0.559 RESID 78 (Q): H 8.169 8.169 7.946 0.223 RESID 79 (R): N 118.446 118.446 120.482 -2.036 RESID 79 (R): HA 4.045 4.045 4.148 -0.103 RESID 79 (R): CA 59.310 59.310 57.971 1.339 RESID 79 (R): CB 30.220 30.220 29.920 0.300 RESID 79 (R): H 7.814 7.814 7.496 0.318 RESID 80 (L): N 121.039 121.039 119.483 1.556 RESID 80 (L): HA 4.130 4.130 4.202 -0.072 RESID 80 (L): CA 57.689 57.689 57.751 -0.062 RESID 80 (L): CB 41.670 41.670 42.106 -0.436 RESID 80 (L): H 7.989 7.989 8.460 -0.471 RESID 81 (R): N 117.498 117.498 118.640 -1.142 RESID 81 (R): HA 3.717 3.717 3.992 -0.275 RESID 81 (R): CA 59.030 59.030 59.203 -0.173 RESID 81 (R): CB 29.500 29.500 29.948 -0.448 RESID 81 (R): H 8.241 8.241 8.029 0.212 RESID 82 (E): N 117.300 117.300 117.810 -0.510 RESID 82 (E): HA 4.060 4.060 4.140 -0.080 RESID 82 (E): CA 58.205 58.205 58.258 -0.053 RESID 82 (E): CB 29.539 29.539 28.591 0.948 RESID 82 (E): H 7.671 7.671 7.858 -0.187 RESID 83 (Q): N 117.205 117.205 119.705 -2.500 RESID 83 (Q): HA 4.192 4.192 4.160 0.032 RESID 83 (Q): CA 56.940 56.940 57.848 -0.908 RESID 83 (Q): CB 29.110 29.110 28.905 0.205 RESID 83 (Q): H 7.745 7.745 7.527 0.218 RESID 84 (L): N 120.465 120.465 119.252 1.213 RESID 84 (L): HA 4.301 4.301 4.356 -0.055 RESID 84 (L): CA 55.180 55.180 54.689 0.491 RESID 84 (L): CB 42.190 42.190 41.124 1.066 RESID 84 (L): H 7.500 7.500 7.497 0.003 RESID 85 (K): N 126.524 126.524 119.135 7.389 RESID 85 (K): HA 4.063 4.063 4.548 -0.485 RESID 85 (K): CA 57.499 57.499 55.131 2.368 RESID 85 (K): CB 33.640 33.640 34.754 -1.114 RESID 85 (K): H 7.525 7.525 7.472 0.053 N HA C CA CB H RESID 9 (K): 1.593 0.264 ----- -1.212 1.964 -0.066 RESID 10 (T): 0.072 -0.293 ----- 1.830 0.203 0.535 RESID 11 (R): 2.366 -0.376 ----- 0.334 -0.201 -0.090 RESID 12 (V): 1.256 -0.158 ----- 1.024 -0.659 -0.200 RESID 13 (S): -0.576 0.136 ----- 0.582 -0.323 0.157 RESID 14 (V): -0.361 -0.089 ----- -2.903 0.099 -0.015 RESID 15 (R): 0.499 0.060 ----- -0.298 0.314 -0.052 RESID 16 (I): -0.966 -0.508 ----- 0.675 0.864 -0.065 RESID 17 (Y): 7.623 -0.317 ----- 0.207 1.801 0.451 RESID 18 (G): -1.815 ----- ----- 0.796 ----- -0.040 RESID 19 (Q): -0.405 0.043 ----- -0.416 0.262 -0.096 RESID 20 (D): 1.004 0.164 ----- 0.862 0.969 -0.069 RESID 21 (Y): -3.996 -0.242 ----- 0.856 -0.376 0.187 RESID 22 (T): -2.026 -1.119 ----- 1.742 -0.338 0.353 RESID 23 (I): 7.851 -0.514 ----- 0.173 -4.027 0.181 RESID 24 (V): 6.108 0.185 ----- -1.353 1.838 -0.089 RESID 25 (G): -1.083 ----- ----- 0.419 ----- 0.302 RESID 26 (A): -2.852 0.045 ----- -0.982 -0.238 0.367 RESID 27 (E): -0.354 0.086 ----- -1.359 0.670 -0.367 RESID 28 (S): 1.136 -0.039 ----- -0.377 ----- 1.098 RESID 29 (P): ----- -0.073 ----- 0.659 -0.336 ----- RESID 30 (A): -3.118 -0.121 ----- 0.938 -0.106 -0.155 RESID 31 (H): -0.214 0.014 ----- 0.090 0.284 -0.190 RESID 32 (I): 3.032 -0.330 ----- -1.450 -1.352 0.092 RESID 33 (R): -0.929 -0.280 ----- 1.849 -0.459 1.158 RESID 34 (L): 4.104 -0.145 ----- -0.337 0.881 -0.328 RESID 35 (V): 0.997 -0.137 ----- -0.979 0.170 0.432 RESID 36 (A): -0.100 -0.300 ----- 0.402 0.344 1.120 RESID 37 (A): -2.124 0.278 ----- -0.080 -0.385 0.053 RESID 38 (F): 1.284 0.271 ----- -0.703 -0.039 -0.115 RESID 39 (V): 0.967 -0.358 ----- 0.480 0.621 0.722 RESID 40 (D): -0.602 0.043 ----- 0.313 2.357 0.481 RESID 41 (D): 1.195 0.095 ----- 1.122 -0.425 0.751 RESID 42 (K): 0.682 -0.240 ----- -1.200 -0.822 0.304 RESID 43 (M): 1.595 -0.229 ----- -4.055 1.421 0.237 RESID 44 (H): -4.244 0.088 ----- 0.509 -2.450 0.331 RESID 45 (E): 4.752 0.065 ----- 1.157 0.622 0.155 RESID 46 (F): 0.690 -0.404 ----- 1.774 -0.252 0.621 RESID 47 (S): -0.274 -0.077 ----- -1.670 0.547 0.309 RESID 48 (E): -1.615 -0.064 ----- 0.265 0.552 -0.554 RESID 49 (K): -0.659 -0.063 ----- 1.555 0.618 -0.123 RESID 50 (Q): 1.637 0.147 ----- 0.080 3.026 0.342 RESID 51 (P): ----- 0.328 ----- -1.327 0.503 ----- RESID 52 (M): 1.493 -0.233 ----- 1.310 -2.440 0.411 RESID 53 (L): 0.274 0.218 ----- 0.479 1.747 -0.471 RESID 54 (D): 2.722 -0.096 ----- -0.837 -1.736 0.125 RESID 55 (V): -5.168 0.296 ----- -4.009 0.359 0.014 RESID 56 (P): ----- -0.191 ----- 0.976 -0.093 ----- RESID 57 (K): -2.565 0.018 ----- 1.812 2.191 -1.290 RESID 58 (L): -1.781 -0.465 ----- 0.942 1.800 0.681 RESID 59 (A): 0.101 -0.259 ----- 0.534 0.396 0.531 RESID 60 (V): 3.194 -0.517 ----- 2.064 0.041 0.098 RESID 61 (L): -2.704 -0.403 ----- -0.167 -1.183 0.969 RESID 62 (T): 3.369 0.337 ----- 1.245 0.442 0.183 RESID 63 (A): 0.107 -0.335 ----- 1.176 -0.930 0.671 RESID 64 (V): -1.383 -0.276 ----- 0.964 -0.490 0.586 RESID 65 (Q): 0.114 -0.030 ----- 0.476 -0.349 0.358 RESID 66 (I): -2.166 -0.330 ----- 0.319 ----- -0.118 RESID 67 (A): -0.421 -0.012 ----- -0.128 1.423 1.218 RESID 68 (S): -1.868 0.060 ----- -0.302 0.582 0.444 RESID 69 (E): -4.224 -0.060 ----- 0.194 -0.631 -0.496 RESID 70 (Y): 2.953 -0.151 ----- -0.107 -0.608 0.919 RESID 71 (L): -1.702 -0.410 ----- 0.284 -1.438 0.419 RESID 72 (K): -0.539 -0.001 ----- 0.750 0.978 0.041 RESID 73 (L): 0.789 -0.088 ----- -0.400 -0.907 0.377 RESID 74 (K): 1.665 -0.359 ----- 1.493 0.475 0.846 RESID 75 (E): -2.950 0.021 ----- 0.201 0.239 -0.705 RESID 76 (E): 1.052 0.068 ----- -0.054 -0.428 0.101 RESID 77 (Y): 0.858 0.090 ----- 1.247 0.659 1.678 RESID 78 (Q): 0.807 -0.037 ----- 0.335 -0.559 0.223 RESID 79 (R): -2.036 -0.103 ----- 1.339 0.300 0.318 RESID 80 (L): 1.556 -0.072 ----- -0.062 -0.436 -0.471 RESID 81 (R): -1.142 -0.275 ----- -0.173 -0.448 0.212 RESID 82 (E): -0.510 -0.080 ----- -0.053 0.948 -0.187 RESID 83 (Q): -2.500 0.032 ----- -0.908 0.205 0.218 RESID 84 (L): 1.213 -0.055 ----- 0.491 1.066 0.003 RESID 85 (K): 7.389 -0.485 ----- 2.368 -1.114 0.053 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 74 Average Difference: -0.245 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 80 Average Difference: 0.100 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 78 Average Difference: -0.192 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 74 Average Difference: -0.102 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 74 Average Difference: -0.217 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.726 -0.330 RESID 8 (P): CA 63.046 63.046 62.079 0.967 RESID 8 (P): CB 32.151 32.151 32.724 -0.573 RESID 9 (K): N 121.282 121.282 119.345 1.937 RESID 9 (K): HA 4.373 4.373 4.169 0.204 RESID 9 (K): CA 56.140 56.140 56.756 -0.616 RESID 9 (K): CB 33.680 33.680 31.746 1.934 RESID 9 (K): H 8.363 8.363 8.243 0.120 RESID 10 (T): N 117.787 117.787 118.165 -0.378 RESID 10 (T): HA 4.357 4.357 4.289 0.068 RESID 10 (T): CA 61.620 61.620 61.725 -0.105 RESID 10 (T): CB 70.393 70.393 69.544 0.849 RESID 10 (T): H 8.675 8.675 8.436 0.239 RESID 11 (R): N 123.980 123.980 125.139 -1.159 RESID 11 (R): HA 5.043 5.043 5.322 -0.279 RESID 11 (R): CA 55.142 55.142 54.394 0.748 RESID 11 (R): CB 32.130 32.130 33.216 -1.086 RESID 11 (R): H 8.322 8.322 8.401 -0.079 RESID 12 (V): N 124.311 124.311 121.335 2.976 RESID 12 (V): HA 4.410 4.410 4.467 -0.057 RESID 12 (V): CA 60.866 60.866 59.955 0.911 RESID 12 (V): CB 35.447 35.447 36.280 -0.833 RESID 12 (V): H 8.853 8.853 9.106 -0.253 RESID 13 (S): N 122.286 122.286 123.392 -1.106 RESID 13 (S): HA 5.435 5.435 5.262 0.173 RESID 13 (S): CA 57.199 57.199 58.269 -1.070 RESID 13 (S): CB 63.535 63.535 63.754 -0.219 RESID 13 (S): H 8.581 8.581 8.726 -0.145 RESID 14 (V): N 119.340 119.340 120.258 -0.918 RESID 14 (V): HA 4.491 4.491 4.608 -0.117 RESID 14 (V): CA 56.271 56.271 59.476 -3.205 RESID 14 (V): CB 35.709 35.709 35.129 0.580 RESID 14 (V): H 9.154 9.154 9.092 0.062 RESID 15 (R): N 123.689 123.689 125.785 -2.096 RESID 15 (R): HA 5.333 5.333 4.882 0.451 RESID 15 (R): CA 54.830 54.830 55.752 -0.922 RESID 15 (R): CB 31.780 31.780 30.993 0.787 RESID 15 (R): H 8.467 8.467 8.537 -0.070 RESID 16 (I): N 125.117 125.117 125.970 -0.853 RESID 16 (I): HA 4.189 4.189 4.542 -0.353 RESID 16 (I): CA 61.240 61.240 60.763 0.477 RESID 16 (I): CB 41.680 41.680 40.161 1.519 RESID 16 (I): H 9.174 9.174 8.953 0.221 RESID 17 (Y): N 137.064 137.064 127.309 9.755 RESID 17 (Y): HA 3.836 3.836 4.131 -0.295 RESID 17 (Y): CA 59.876 59.876 59.915 -0.039 RESID 17 (Y): CB 39.379 39.379 37.597 1.782 RESID 17 (Y): H 10.623 10.623 10.109 0.514 RESID 18 (G): N 102.991 102.991 104.617 -1.626 RESID 18 (G): CA 45.674 45.674 44.992 0.682 RESID 18 (G): H 8.604 8.604 8.642 -0.038 RESID 19 (Q): N 119.104 119.104 122.075 -2.971 RESID 19 (Q): HA 4.566 4.566 4.208 0.358 RESID 19 (Q): CA 53.719 53.719 55.347 -1.628 RESID 19 (Q): CB 32.230 32.230 29.311 2.919 RESID 19 (Q): H 7.724 7.724 8.133 -0.409 RESID 20 (D): N 121.913 121.913 119.572 2.341 RESID 20 (D): HA 5.340 5.340 5.083 0.257 RESID 20 (D): CA 54.370 54.370 52.710 1.660 RESID 20 (D): CB 42.600 42.600 42.795 -0.195 RESID 20 (D): H 8.217 8.217 8.105 0.112 RESID 21 (Y): N 120.801 120.801 120.715 0.086 RESID 21 (Y): HA 4.538 4.538 4.772 -0.234 RESID 21 (Y): CA 57.640 57.640 56.329 1.311 RESID 21 (Y): CB 42.201 42.201 41.999 0.202 RESID 21 (Y): H 9.330 9.330 8.870 0.460 RESID 22 (T): N 118.813 118.813 118.950 -0.137 RESID 22 (T): HA 4.390 4.390 4.964 -0.574 RESID 22 (T): CA 63.230 63.230 61.838 1.392 RESID 22 (T): CB 69.380 69.380 67.931 1.449 RESID 22 (T): H 8.888 8.888 8.693 0.195 RESID 23 (I): N 129.291 129.291 121.855 7.436 RESID 23 (I): HA 4.268 4.268 4.821 -0.553 RESID 23 (I): CA 59.121 59.121 59.008 0.113 RESID 23 (I): CB 37.060 37.060 40.596 -3.536 RESID 23 (I): H 9.212 9.212 8.821 0.391 RESID 24 (V): N 127.112 127.112 120.277 6.835 RESID 24 (V): HA 5.073 5.073 4.552 0.521 RESID 24 (V): CA 60.246 60.246 62.773 -2.527 RESID 24 (V): CB 33.415 33.415 31.826 1.589 RESID 24 (V): H 8.345 8.345 8.397 -0.052 RESID 25 (G): N 113.745 113.745 116.421 -2.676 RESID 25 (G): CA 45.920 45.920 44.252 1.668 RESID 25 (G): H 8.540 8.540 8.261 0.279 RESID 26 (A): N 123.321 123.321 125.645 -2.324 RESID 26 (A): HA 4.644 4.644 4.407 0.236 RESID 26 (A): CA 51.639 51.639 52.834 -1.195 RESID 26 (A): CB 19.725 19.725 18.955 0.770 RESID 26 (A): H 8.593 8.593 8.440 0.153 RESID 27 (E): N 118.135 118.135 117.736 0.399 RESID 27 (E): HA 4.302 4.302 4.471 -0.169 RESID 27 (E): CA 55.670 55.670 54.106 1.564 RESID 27 (E): CB 30.724 30.724 31.313 -0.589 RESID 27 (E): H 8.120 8.120 7.783 0.337 RESID 28 (S): N 115.651 115.651 115.818 -0.167 RESID 28 (S): HA 4.700 4.700 4.539 0.161 RESID 28 (S): CA 56.044 56.044 57.184 -1.140 RESID 28 (S): H 8.723 8.723 8.484 0.239 RESID 29 (P): HA 4.111 4.111 4.207 -0.096 RESID 29 (P): CA 65.792 65.792 65.740 0.052 RESID 29 (P): CB 31.750 31.750 31.660 0.090 RESID 30 (A): N 117.252 117.252 118.411 -1.159 RESID 30 (A): HA 4.028 4.028 4.201 -0.173 RESID 30 (A): CA 55.258 55.258 54.607 0.651 RESID 30 (A): CB 18.240 18.240 17.990 0.250 RESID 30 (A): H 7.994 7.994 8.412 -0.418 RESID 31 (H): N 119.161 119.161 119.521 -0.360 RESID 31 (H): HA 4.278 4.278 4.397 -0.119 RESID 31 (H): CA 59.697 59.697 59.959 -0.262 RESID 31 (H): CB 30.320 30.320 30.546 -0.226 RESID 31 (H): H 7.902 7.902 7.484 0.418 RESID 32 (I): N 118.000 118.000 115.189 2.811 RESID 32 (I): HA 3.478 3.478 4.053 -0.575 RESID 32 (I): CA 63.480 63.480 63.830 -0.350 RESID 32 (I): CB 36.290 36.290 37.490 -1.200 RESID 32 (I): H 8.092 8.092 8.464 -0.372 RESID 33 (R): N 118.612 118.612 120.557 -1.945 RESID 33 (R): HA 3.911 3.911 4.184 -0.273 RESID 33 (R): CA 60.741 60.741 58.639 2.102 RESID 33 (R): CB 29.839 29.839 29.986 -0.147 RESID 33 (R): H 8.436 8.436 7.580 0.857 RESID 34 (L): N 122.935 122.935 118.537 4.398 RESID 34 (L): HA 4.154 4.154 4.262 -0.108 RESID 34 (L): CA 57.400 57.400 57.878 -0.478 RESID 34 (L): CB 41.998 41.998 41.195 0.803 RESID 34 (L): H 7.565 7.565 7.553 0.012 RESID 35 (V): N 121.579 121.579 120.021 1.558 RESID 35 (V): HA 3.333 3.333 3.488 -0.155 RESID 35 (V): CA 66.440 66.440 66.825 -0.385 RESID 35 (V): CB 31.149 31.149 31.336 -0.187 RESID 35 (V): H 8.414 8.414 7.474 0.940 RESID 36 (A): N 121.368 121.368 121.265 0.103 RESID 36 (A): HA 3.794 3.794 4.140 -0.346 RESID 36 (A): CA 55.555 55.555 55.013 0.542 RESID 36 (A): CB 18.310 18.310 18.103 0.207 RESID 36 (A): H 8.791 8.791 7.637 1.154 RESID 37 (A): N 119.373 119.373 121.579 -2.206 RESID 37 (A): HA 4.305 4.305 4.060 0.245 RESID 37 (A): CA 54.825 54.825 54.812 0.013 RESID 37 (A): CB 18.020 18.020 18.483 -0.463 RESID 37 (A): H 7.648 7.648 7.610 0.038 RESID 38 (F): N 120.906 120.906 119.567 1.339 RESID 38 (F): HA 4.449 4.449 4.228 0.221 RESID 38 (F): CA 61.148 61.148 61.864 -0.716 RESID 38 (F): CB 39.350 39.350 39.692 -0.342 RESID 38 (F): H 7.923 7.923 8.169 -0.246 RESID 39 (V): N 119.731 119.731 119.193 0.538 RESID 39 (V): HA 3.219 3.219 3.777 -0.558 RESID 39 (V): CA 67.520 67.520 66.612 0.908 RESID 39 (V): CB 32.059 32.059 31.006 1.053 RESID 39 (V): H 8.482 8.482 7.687 0.795 RESID 40 (D): N 120.200 120.200 120.051 0.149 RESID 40 (D): HA 4.449 4.449 4.446 0.003 RESID 40 (D): CA 58.600 58.600 57.900 0.700 RESID 40 (D): CB 43.300 43.300 40.946 2.354 RESID 40 (D): H 8.851 8.851 8.318 0.533 RESID 41 (D): N 120.967 120.967 118.724 2.243 RESID 41 (D): HA 4.532 4.532 4.411 0.121 RESID 41 (D): CA 57.860 57.860 56.582 1.278 RESID 41 (D): CB 40.560 40.560 41.152 -0.592 RESID 41 (D): H 8.743 8.743 7.790 0.953 RESID 42 (K): N 120.600 120.600 118.788 1.812 RESID 42 (K): HA 3.967 3.967 4.128 -0.161 RESID 42 (K): CA 57.880 57.880 58.797 -0.917 RESID 42 (K): CB 31.440 31.440 32.852 -1.412 RESID 42 (K): H 7.990 7.990 7.588 0.402 RESID 43 (M): N 119.600 119.600 115.045 4.555 RESID 43 (M): HA 3.957 3.957 4.585 -0.628 RESID 43 (M): CA 55.600 55.600 58.206 -2.606 RESID 43 (M): CB 33.950 33.950 32.409 1.541 RESID 43 (M): H 8.844 8.844 8.551 0.293 RESID 44 (H): N 115.981 115.981 119.044 -3.063 RESID 44 (H): HA 4.408 4.408 4.662 -0.254 RESID 44 (H): CA 61.250 61.250 58.669 2.581 RESID 44 (H): CB 28.045 28.045 30.537 -2.492 RESID 44 (H): H 8.296 8.296 7.597 0.699 RESID 45 (E): N 122.501 122.501 118.950 3.551 RESID 45 (E): HA 4.034 4.034 4.302 -0.268 RESID 45 (E): CA 59.580 59.580 57.505 2.075 RESID 45 (E): CB 29.533 29.533 29.615 -0.082 RESID 45 (E): H 8.399 8.399 7.813 0.586 RESID 46 (F): N 118.451 118.451 118.764 -0.313 RESID 46 (F): HA 4.183 4.183 4.723 -0.540 RESID 46 (F): CA 61.689 61.689 59.344 2.345 RESID 46 (F): CB 38.979 38.979 40.046 -1.067 RESID 46 (F): H 8.320 8.320 7.637 0.683 RESID 47 (S): N 114.878 114.878 116.341 -1.463 RESID 47 (S): HA 4.111 4.111 4.244 -0.133 RESID 47 (S): CA 60.281 60.281 61.108 -0.827 RESID 47 (S): CB 63.321 63.321 62.675 0.646 RESID 47 (S): H 8.278 8.278 8.094 0.184 RESID 48 (E): N 118.579 118.579 118.620 -0.041 RESID 48 (E): HA 4.059 4.059 4.306 -0.247 RESID 48 (E): CA 58.641 58.641 56.948 1.693 RESID 48 (E): CB 29.720 29.720 29.472 0.248 RESID 48 (E): H 7.651 7.651 8.112 -0.461 RESID 49 (K): N 116.048 116.048 119.357 -3.309 RESID 49 (K): HA 4.211 4.211 4.257 -0.046 RESID 49 (K): CA 57.580 57.580 56.439 1.141 RESID 49 (K): CB 33.450 33.450 33.091 0.359 RESID 49 (K): H 7.281 7.281 7.651 -0.370 RESID 50 (Q): N 117.953 117.953 116.672 1.281 RESID 50 (Q): HA 4.249 4.249 4.122 0.127 RESID 50 (Q): CA 55.610 55.610 55.463 0.147 RESID 50 (Q): CB 30.050 30.050 27.596 2.454 RESID 50 (Q): H 7.930 7.930 7.793 0.137 RESID 51 (P): HA 4.597 4.597 4.314 0.283 RESID 51 (P): CA 63.600 63.600 64.634 -1.034 RESID 51 (P): CB 32.522 32.522 32.105 0.417 RESID 52 (M): N 115.230 115.230 114.552 0.678 RESID 52 (M): HA 4.513 4.513 4.615 -0.102 RESID 52 (M): CA 55.505 55.505 54.878 0.627 RESID 52 (M): CB 30.920 30.920 33.833 -2.913 RESID 52 (M): H 8.558 8.558 7.672 0.886 RESID 53 (L): N 120.540 120.540 121.354 -0.814 RESID 53 (L): HA 4.252 4.252 3.941 0.311 RESID 53 (L): CA 55.690 55.690 55.370 0.320 RESID 53 (L): CB 42.728 42.728 39.959 2.769 RESID 53 (L): H 7.557 7.557 8.045 -0.488 RESID 54 (D): N 121.294 121.294 120.218 1.076 RESID 54 (D): HA 4.640 4.640 4.709 -0.069 RESID 54 (D): CA 52.280 52.280 53.769 -1.489 RESID 54 (D): CB 41.330 41.330 41.983 -0.653 RESID 54 (D): H 7.941 7.941 7.945 -0.004 RESID 55 (V): N 118.701 118.701 116.941 1.760 RESID 55 (V): HA 4.277 4.277 4.281 -0.004 RESID 55 (V): CA 62.510 62.510 62.760 -0.250 RESID 55 (V): CB 29.900 29.900 30.950 -1.050 RESID 55 (V): H 8.444 8.444 7.828 0.616 RESID 56 (P): HA 3.981 3.981 4.385 -0.404 RESID 56 (P): CA 66.840 66.840 64.968 1.873 RESID 56 (P): CB 30.875 30.875 31.223 -0.348 RESID 57 (K): N 114.335 114.335 118.161 -3.826 RESID 57 (K): HA 4.213 4.213 4.074 0.139 RESID 57 (K): CA 60.027 60.027 58.964 1.063 RESID 57 (K): CB 33.700 33.700 31.392 2.308 RESID 57 (K): H 7.224 7.224 8.358 -1.134 RESID 58 (L): N 119.010 119.010 118.923 0.087 RESID 58 (L): HA 3.714 3.714 4.196 -0.482 RESID 58 (L): CA 57.900 57.900 56.886 1.014 RESID 58 (L): CB 42.966 42.966 41.300 1.666 RESID 58 (L): H 8.369 8.369 7.695 0.674 RESID 59 (A): N 122.559 122.559 122.122 0.437 RESID 59 (A): HA 3.720 3.720 4.172 -0.452 RESID 59 (A): CA 55.510 55.510 54.500 1.010 RESID 59 (A): CB 19.020 19.020 18.814 0.207 RESID 59 (A): H 8.686 8.686 7.554 1.132 RESID 60 (V): N 118.664 118.664 115.990 2.674 RESID 60 (V): HA 3.251 3.251 3.712 -0.461 RESID 60 (V): CA 67.397 67.397 65.644 1.753 RESID 60 (V): CB 31.340 31.340 31.249 0.091 RESID 60 (V): H 7.777 7.777 8.343 -0.566 RESID 61 (L): N 118.415 118.415 120.338 -1.923 RESID 61 (L): HA 3.553 3.553 3.970 -0.417 RESID 61 (L): CA 58.150 58.150 58.056 0.094 RESID 61 (L): CB 40.340 40.340 41.301 -0.961 RESID 61 (L): H 8.328 8.328 7.507 0.821 RESID 62 (T): N 117.416 117.416 113.445 3.971 RESID 62 (T): HA 4.130 4.130 3.778 0.352 RESID 62 (T): CA 67.220 67.220 65.181 2.039 RESID 62 (T): CB 68.364 68.364 67.714 0.650 RESID 62 (T): H 7.787 7.787 7.458 0.329 RESID 63 (A): N 124.319 124.319 124.403 -0.084 RESID 63 (A): HA 3.746 3.746 4.069 -0.323 RESID 63 (A): CA 56.243 56.243 55.164 1.079 RESID 63 (A): CB 17.121 17.121 17.935 -0.814 RESID 63 (A): H 8.175 8.175 7.905 0.270 RESID 64 (V): N 116.756 116.756 118.217 -1.461 RESID 64 (V): HA 3.324 3.324 3.684 -0.360 RESID 64 (V): CA 66.543 66.543 65.251 1.292 RESID 64 (V): CB 31.340 31.340 31.766 -0.426 RESID 64 (V): H 8.422 8.422 7.428 0.994 RESID 65 (Q): N 120.091 120.091 120.527 -0.436 RESID 65 (Q): HA 4.015 4.015 4.150 -0.135 RESID 65 (Q): CA 59.290 59.290 58.746 0.544 RESID 65 (Q): CB 28.450 28.450 28.735 -0.285 RESID 65 (Q): H 7.924 7.924 7.748 0.176 RESID 66 (I): N 118.358 118.358 120.191 -1.833 RESID 66 (I): HA 3.526 3.526 3.890 -0.364 RESID 66 (I): CA 65.305 65.305 65.106 0.199 RESID 66 (I): H 8.441 8.441 8.707 -0.266 RESID 67 (A): N 121.518 121.518 121.602 -0.084 RESID 67 (A): HA 4.025 4.025 4.029 -0.004 RESID 67 (A): CA 55.501 55.501 55.560 -0.059 RESID 67 (A): CB 19.668 19.668 18.330 1.338 RESID 67 (A): H 8.947 8.947 7.673 1.274 RESID 68 (S): N 112.523 112.523 114.144 -1.621 RESID 68 (S): HA 4.174 4.174 4.125 0.049 RESID 68 (S): CA 61.429 61.429 61.623 -0.194 RESID 68 (S): CB 63.011 63.011 62.354 0.657 RESID 68 (S): H 8.492 8.492 8.193 0.299 RESID 69 (E): N 117.397 117.397 120.171 -2.774 RESID 69 (E): HA 3.998 3.998 4.102 -0.104 RESID 69 (E): CA 59.181 59.181 58.458 0.723 RESID 69 (E): CB 28.760 28.760 29.674 -0.914 RESID 69 (E): H 7.579 7.579 7.992 -0.413 RESID 70 (Y): N 120.853 120.853 116.027 4.826 RESID 70 (Y): HA 4.352 4.352 4.476 -0.124 RESID 70 (Y): CA 60.530 60.530 59.778 0.752 RESID 70 (Y): CB 38.480 38.480 39.627 -1.147 RESID 70 (Y): H 8.635 8.635 7.674 0.961 RESID 71 (L): N 119.400 119.400 121.330 -1.930 RESID 71 (L): HA 3.554 3.554 3.998 -0.444 RESID 71 (L): CA 58.368 58.368 57.843 0.525 RESID 71 (L): CB 40.564 40.564 41.374 -0.811 RESID 71 (L): H 8.836 8.836 8.194 0.642 RESID 72 (K): N 119.127 119.127 118.018 1.109 RESID 72 (K): HA 4.095 4.095 4.057 0.038 RESID 72 (K): CA 59.780 59.780 58.760 1.020 RESID 72 (K): CB 32.640 32.640 31.429 1.211 RESID 72 (K): H 7.957 7.957 7.632 0.325 RESID 73 (L): N 122.487 122.487 121.304 1.183 RESID 73 (L): HA 4.127 4.127 4.562 -0.435 RESID 73 (L): CA 57.340 57.340 58.158 -0.818 RESID 73 (L): CB 41.020 41.020 41.577 -0.557 RESID 73 (L): H 8.033 8.033 7.765 0.268 RESID 74 (K): N 120.309 120.309 117.913 2.396 RESID 74 (K): HA 3.759 3.759 4.217 -0.458 RESID 74 (K): CA 60.700 60.700 59.197 1.503 RESID 74 (K): CB 32.140 32.140 31.857 0.283 RESID 74 (K): H 8.750 8.750 7.666 1.084 RESID 75 (E): N 118.296 118.296 121.120 -2.824 RESID 75 (E): HA 4.098 4.098 4.079 0.019 RESID 75 (E): CA 59.330 59.330 59.192 0.138 RESID 75 (E): CB 29.500 29.500 29.420 0.080 RESID 75 (E): H 7.274 7.274 7.781 -0.507 RESID 76 (E): N 120.788 120.788 119.455 1.333 RESID 76 (E): HA 4.152 4.152 4.028 0.124 RESID 76 (E): CA 59.082 59.082 58.864 0.218 RESID 76 (E): CB 29.235 29.235 29.291 -0.056 RESID 76 (E): H 7.756 7.756 8.229 -0.473 RESID 77 (Y): N 121.399 121.399 122.761 -1.362 RESID 77 (Y): HA 4.210 4.210 4.090 0.120 RESID 77 (Y): CA 61.704 61.704 60.232 1.472 RESID 77 (Y): CB 38.889 38.889 38.134 0.755 RESID 77 (Y): H 9.401 9.401 7.954 1.447 RESID 78 (Q): N 118.068 118.068 118.183 -0.115 RESID 78 (Q): HA 3.784 3.784 3.614 0.170 RESID 78 (Q): CA 58.915 58.915 59.156 -0.241 RESID 78 (Q): CB 27.880 27.880 28.352 -0.472 RESID 78 (Q): H 8.169 8.169 8.018 0.151 RESID 79 (R): N 118.446 118.446 119.308 -0.862 RESID 79 (R): HA 4.045 4.045 4.055 -0.010 RESID 79 (R): CA 59.310 59.310 59.225 0.085 RESID 79 (R): CB 30.220 30.220 30.198 0.022 RESID 79 (R): H 7.814 7.814 7.636 0.178 RESID 80 (L): N 121.039 121.039 121.030 0.009 RESID 80 (L): HA 4.130 4.130 4.157 -0.027 RESID 80 (L): CA 57.689 57.689 57.912 -0.223 RESID 80 (L): CB 41.670 41.670 42.026 -0.356 RESID 80 (L): H 7.989 7.989 8.194 -0.205 RESID 81 (R): N 117.498 117.498 118.488 -0.990 RESID 81 (R): HA 3.717 3.717 3.890 -0.173 RESID 81 (R): CA 59.030 59.030 59.770 -0.740 RESID 81 (R): CB 29.500 29.500 29.982 -0.482 RESID 81 (R): H 8.241 8.241 7.802 0.439 RESID 82 (E): N 117.300 117.300 117.600 -0.300 RESID 82 (E): HA 4.060 4.060 4.037 0.023 RESID 82 (E): CA 58.205 58.205 58.523 -0.318 RESID 82 (E): CB 29.539 29.539 28.846 0.693 RESID 82 (E): H 7.671 7.671 7.779 -0.108 RESID 83 (Q): N 117.205 117.205 120.002 -2.797 RESID 83 (Q): HA 4.192 4.192 4.103 0.089 RESID 83 (Q): CA 56.940 56.940 58.392 -1.452 RESID 83 (Q): CB 29.110 29.110 28.657 0.453 RESID 83 (Q): H 7.745 7.745 7.724 0.021 RESID 84 (L): N 120.465 120.465 119.585 0.880 RESID 84 (L): HA 4.301 4.301 4.267 0.034 RESID 84 (L): CA 55.180 55.180 57.120 -1.940 RESID 84 (L): CB 42.190 42.190 42.193 -0.003 RESID 84 (L): H 7.500 7.500 7.598 -0.098 RESID 85 (K): N 126.524 126.524 117.266 9.258 RESID 85 (K): HA 4.063 4.063 4.213 -0.150 RESID 85 (K): CA 57.499 57.499 56.704 0.795 RESID 85 (K): CB 33.640 33.640 33.050 0.590 RESID 85 (K): H 7.525 7.525 7.606 -0.081 N HA C CA CB H RESID 9 (K): 1.937 0.204 ----- -0.616 1.934 0.120 RESID 10 (T): -0.378 0.068 ----- -0.105 0.849 0.239 RESID 11 (R): -1.159 -0.279 ----- 0.748 -1.086 -0.079 RESID 12 (V): 2.976 -0.057 ----- 0.911 -0.833 -0.253 RESID 13 (S): -1.106 0.173 ----- -1.070 -0.219 -0.145 RESID 14 (V): -0.918 -0.117 ----- -3.205 0.580 0.062 RESID 15 (R): -2.096 0.451 ----- -0.922 0.787 -0.070 RESID 16 (I): -0.853 -0.353 ----- 0.477 1.519 0.221 RESID 17 (Y): 9.755 -0.295 ----- -0.039 1.782 0.514 RESID 18 (G): -1.626 ----- ----- 0.682 ----- -0.038 RESID 19 (Q): -2.971 0.358 ----- -1.628 2.919 -0.409 RESID 20 (D): 2.341 0.257 ----- 1.660 -0.195 0.112 RESID 21 (Y): 0.086 -0.234 ----- 1.311 0.202 0.460 RESID 22 (T): -0.137 -0.574 ----- 1.392 1.449 0.195 RESID 23 (I): 7.436 -0.553 ----- 0.113 -3.536 0.391 RESID 24 (V): 6.835 0.521 ----- -2.527 1.589 -0.052 RESID 25 (G): -2.676 ----- ----- 1.668 ----- 0.279 RESID 26 (A): -2.324 0.236 ----- -1.195 0.770 0.153 RESID 27 (E): 0.399 -0.169 ----- 1.564 -0.589 0.337 RESID 28 (S): -0.167 0.161 ----- -1.140 ----- 0.239 RESID 29 (P): ----- -0.096 ----- 0.052 0.090 ----- RESID 30 (A): -1.159 -0.173 ----- 0.651 0.250 -0.418 RESID 31 (H): -0.360 -0.119 ----- -0.262 -0.226 0.418 RESID 32 (I): 2.811 -0.575 ----- -0.350 -1.200 -0.372 RESID 33 (R): -1.945 -0.273 ----- 2.102 -0.147 0.857 RESID 34 (L): 4.398 -0.108 ----- -0.478 0.803 0.012 RESID 35 (V): 1.558 -0.155 ----- -0.385 -0.187 0.940 RESID 36 (A): 0.103 -0.346 ----- 0.542 0.207 1.154 RESID 37 (A): -2.206 0.245 ----- 0.013 -0.463 0.038 RESID 38 (F): 1.339 0.221 ----- -0.716 -0.342 -0.246 RESID 39 (V): 0.538 -0.558 ----- 0.908 1.053 0.795 RESID 40 (D): 0.149 0.003 ----- 0.700 2.354 0.533 RESID 41 (D): 2.243 0.121 ----- 1.278 -0.592 0.953 RESID 42 (K): 1.812 -0.161 ----- -0.917 -1.412 0.402 RESID 43 (M): 4.555 -0.628 ----- -2.606 1.541 0.293 RESID 44 (H): -3.063 -0.254 ----- 2.581 -2.492 0.699 RESID 45 (E): 3.551 -0.268 ----- 2.075 -0.082 0.586 RESID 46 (F): -0.313 -0.540 ----- 2.345 -1.067 0.683 RESID 47 (S): -1.463 -0.133 ----- -0.827 0.646 0.184 RESID 48 (E): -0.041 -0.247 ----- 1.693 0.248 -0.461 RESID 49 (K): -3.309 -0.046 ----- 1.141 0.359 -0.370 RESID 50 (Q): 1.281 0.127 ----- 0.147 2.454 0.137 RESID 51 (P): ----- 0.283 ----- -1.034 0.417 ----- RESID 52 (M): 0.678 -0.102 ----- 0.627 -2.913 0.886 RESID 53 (L): -0.814 0.311 ----- 0.320 2.769 -0.488 RESID 54 (D): 1.076 -0.069 ----- -1.489 -0.653 -0.004 RESID 55 (V): 1.760 -0.004 ----- -0.250 -1.050 0.616 RESID 56 (P): ----- -0.404 ----- 1.873 -0.348 ----- RESID 57 (K): -3.826 0.139 ----- 1.063 2.308 -1.134 RESID 58 (L): 0.087 -0.482 ----- 1.014 1.666 0.674 RESID 59 (A): 0.437 -0.452 ----- 1.010 0.207 1.132 RESID 60 (V): 2.674 -0.461 ----- 1.753 0.091 -0.566 RESID 61 (L): -1.923 -0.417 ----- 0.094 -0.961 0.821 RESID 62 (T): 3.971 0.352 ----- 2.039 0.650 0.329 RESID 63 (A): -0.084 -0.323 ----- 1.079 -0.814 0.270 RESID 64 (V): -1.461 -0.360 ----- 1.292 -0.426 0.994 RESID 65 (Q): -0.436 -0.135 ----- 0.544 -0.285 0.176 RESID 66 (I): -1.833 -0.364 ----- 0.199 ----- -0.266 RESID 67 (A): -0.084 -0.004 ----- -0.059 1.338 1.274 RESID 68 (S): -1.621 0.049 ----- -0.194 0.657 0.299 RESID 69 (E): -2.774 -0.104 ----- 0.723 -0.914 -0.413 RESID 70 (Y): 4.826 -0.124 ----- 0.752 -1.147 0.961 RESID 71 (L): -1.930 -0.444 ----- 0.525 -0.811 0.642 RESID 72 (K): 1.109 0.038 ----- 1.020 1.211 0.325 RESID 73 (L): 1.183 -0.435 ----- -0.818 -0.557 0.268 RESID 74 (K): 2.396 -0.458 ----- 1.503 0.283 1.084 RESID 75 (E): -2.824 0.019 ----- 0.138 0.080 -0.507 RESID 76 (E): 1.333 0.124 ----- 0.218 -0.056 -0.473 RESID 77 (Y): -1.362 0.120 ----- 1.472 0.755 1.447 RESID 78 (Q): -0.115 0.170 ----- -0.241 -0.472 0.151 RESID 79 (R): -0.862 -0.010 ----- 0.085 0.022 0.178 RESID 80 (L): 0.009 -0.027 ----- -0.223 -0.356 -0.205 RESID 81 (R): -0.990 -0.173 ----- -0.740 -0.482 0.439 RESID 82 (E): -0.300 0.023 ----- -0.318 0.693 -0.108 RESID 83 (Q): -2.797 0.089 ----- -1.452 0.453 0.021 RESID 84 (L): 0.880 0.034 ----- -1.940 -0.003 -0.098 RESID 85 (K): 9.258 -0.150 ----- 0.795 0.590 -0.081 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 74 Average Difference: -0.425 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 80 Average Difference: 0.099 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 78 Average Difference: -0.258 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 74 Average Difference: -0.150 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 74 Average Difference: -0.240 +/- 0.504 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.633 -0.237 RESID 8 (P): CA 63.046 63.046 62.203 0.843 RESID 8 (P): CB 32.151 32.151 32.626 -0.475 RESID 9 (K): N 121.282 121.282 120.507 0.775 RESID 9 (K): HA 4.373 4.373 4.199 0.174 RESID 9 (K): CA 56.140 56.140 57.089 -0.949 RESID 9 (K): CB 33.680 33.680 31.900 1.780 RESID 9 (K): H 8.363 8.363 8.346 0.017 RESID 10 (T): N 117.787 117.787 118.243 -0.456 RESID 10 (T): HA 4.357 4.357 4.480 -0.123 RESID 10 (T): CA 61.620 61.620 60.571 1.049 RESID 10 (T): CB 70.393 70.393 70.163 0.230 RESID 10 (T): H 8.675 8.675 8.439 0.236 RESID 11 (R): N 123.980 123.980 121.937 2.043 RESID 11 (R): HA 5.043 5.043 5.151 -0.108 RESID 11 (R): CA 55.142 55.142 55.050 0.092 RESID 11 (R): CB 32.130 32.130 32.834 -0.704 RESID 11 (R): H 8.322 8.322 8.481 -0.159 RESID 12 (V): N 124.311 124.311 122.110 2.201 RESID 12 (V): HA 4.410 4.410 4.563 -0.153 RESID 12 (V): CA 60.866 60.866 59.693 1.173 RESID 12 (V): CB 35.447 35.447 35.947 -0.500 RESID 12 (V): H 8.853 8.853 9.138 -0.285 RESID 13 (S): N 122.286 122.286 122.997 -0.711 RESID 13 (S): HA 5.435 5.435 5.498 -0.063 RESID 13 (S): CA 57.199 57.199 57.059 0.140 RESID 13 (S): CB 63.535 63.535 63.780 -0.245 RESID 13 (S): H 8.581 8.581 8.468 0.113 RESID 14 (V): N 119.340 119.340 120.581 -1.241 RESID 14 (V): HA 4.491 4.491 4.601 -0.110 RESID 14 (V): CA 56.271 56.271 59.212 -2.941 RESID 14 (V): CB 35.709 35.709 35.537 0.172 RESID 14 (V): H 9.154 9.154 9.071 0.083 RESID 15 (R): N 123.689 123.689 123.056 0.633 RESID 15 (R): HA 5.333 5.333 5.067 0.266 RESID 15 (R): CA 54.830 54.830 55.460 -0.630 RESID 15 (R): CB 31.780 31.780 31.593 0.187 RESID 15 (R): H 8.467 8.467 8.483 -0.016 RESID 16 (I): N 125.117 125.117 125.318 -0.201 RESID 16 (I): HA 4.189 4.189 4.552 -0.363 RESID 16 (I): CA 61.240 61.240 60.874 0.366 RESID 16 (I): CB 41.680 41.680 40.972 0.708 RESID 16 (I): H 9.174 9.174 9.121 0.053 RESID 17 (Y): N 137.064 137.064 128.342 8.722 RESID 17 (Y): HA 3.836 3.836 4.102 -0.266 RESID 17 (Y): CA 59.876 59.876 59.738 0.138 RESID 17 (Y): CB 39.379 39.379 37.001 2.378 RESID 17 (Y): H 10.623 10.623 10.108 0.515 RESID 18 (G): N 102.991 102.991 105.158 -2.167 RESID 18 (G): CA 45.674 45.674 45.158 0.516 RESID 18 (G): H 8.604 8.604 8.690 -0.086 RESID 19 (Q): N 119.104 119.104 121.456 -2.352 RESID 19 (Q): HA 4.566 4.566 4.381 0.185 RESID 19 (Q): CA 53.719 53.719 54.830 -1.111 RESID 19 (Q): CB 32.230 32.230 29.932 2.298 RESID 19 (Q): H 7.724 7.724 7.759 -0.035 RESID 20 (D): N 121.913 121.913 119.679 2.234 RESID 20 (D): HA 5.340 5.340 5.133 0.207 RESID 20 (D): CA 54.370 54.370 52.859 1.511 RESID 20 (D): CB 42.600 42.600 42.631 -0.031 RESID 20 (D): H 8.217 8.217 8.045 0.172 RESID 21 (Y): N 120.801 120.801 119.784 1.017 RESID 21 (Y): HA 4.538 4.538 4.820 -0.282 RESID 21 (Y): CA 57.640 57.640 56.332 1.308 RESID 21 (Y): CB 42.201 42.201 43.353 -1.152 RESID 21 (Y): H 9.330 9.330 8.988 0.342 RESID 22 (T): N 118.813 118.813 117.794 1.019 RESID 22 (T): HA 4.390 4.390 5.377 -0.987 RESID 22 (T): CA 63.230 63.230 61.332 1.898 RESID 22 (T): CB 69.380 69.380 69.443 -0.063 RESID 22 (T): H 8.888 8.888 8.449 0.439 RESID 23 (I): N 129.291 129.291 121.629 7.662 RESID 23 (I): HA 4.268 4.268 4.716 -0.448 RESID 23 (I): CA 59.121 59.121 58.967 0.154 RESID 23 (I): CB 37.060 37.060 40.959 -3.899 RESID 23 (I): H 9.212 9.212 9.005 0.207 RESID 24 (V): N 127.112 127.112 121.171 5.941 RESID 24 (V): HA 5.073 5.073 4.364 0.709 RESID 24 (V): CA 60.246 60.246 62.500 -2.254 RESID 24 (V): CB 33.415 33.415 32.740 0.674 RESID 24 (V): H 8.345 8.345 8.431 -0.086 RESID 25 (G): N 113.745 113.745 117.898 -4.153 RESID 25 (G): CA 45.920 45.920 44.349 1.571 RESID 25 (G): H 8.540 8.540 9.061 -0.521 RESID 26 (A): N 123.321 123.321 125.612 -2.291 RESID 26 (A): HA 4.644 4.644 4.495 0.149 RESID 26 (A): CA 51.639 51.639 52.185 -0.546 RESID 26 (A): CB 19.725 19.725 17.961 1.764 RESID 26 (A): H 8.593 8.593 7.775 0.818 RESID 27 (E): N 118.135 118.135 120.316 -2.181 RESID 27 (E): HA 4.302 4.302 4.441 -0.139 RESID 27 (E): CA 55.670 55.670 55.464 0.206 RESID 27 (E): CB 30.724 30.724 32.108 -1.384 RESID 27 (E): H 8.120 8.120 7.931 0.189 RESID 28 (S): N 115.651 115.651 117.552 -1.901 RESID 28 (S): HA 4.700 4.700 4.635 0.065 RESID 28 (S): CA 56.044 56.044 57.578 -1.534 RESID 28 (S): H 8.723 8.723 8.589 0.134 RESID 29 (P): HA 4.111 4.111 4.199 -0.088 RESID 29 (P): CA 65.792 65.792 65.547 0.245 RESID 29 (P): CB 31.750 31.750 31.812 -0.062 RESID 30 (A): N 117.252 117.252 117.964 -0.712 RESID 30 (A): HA 4.028 4.028 4.313 -0.285 RESID 30 (A): CA 55.258 55.258 54.060 1.198 RESID 30 (A): CB 18.240 18.240 18.144 0.096 RESID 30 (A): H 7.994 7.994 8.361 -0.367 RESID 31 (H): N 119.161 119.161 119.392 -0.231 RESID 31 (H): HA 4.278 4.278 4.453 -0.175 RESID 31 (H): CA 59.697 59.697 58.475 1.222 RESID 31 (H): CB 30.320 30.320 30.407 -0.087 RESID 31 (H): H 7.902 7.902 7.694 0.208 RESID 32 (I): N 118.000 118.000 114.644 3.356 RESID 32 (I): HA 3.478 3.478 4.158 -0.680 RESID 32 (I): CA 63.480 63.480 62.680 0.800 RESID 32 (I): CB 36.290 36.290 37.441 -1.151 RESID 32 (I): H 8.092 8.092 7.884 0.208 RESID 33 (R): N 118.612 118.612 119.264 -0.652 RESID 33 (R): HA 3.911 3.911 4.335 -0.424 RESID 33 (R): CA 60.741 60.741 57.693 3.048 RESID 33 (R): CB 29.839 29.839 30.218 -0.379 RESID 33 (R): H 8.436 8.436 7.590 0.846 RESID 34 (L): N 122.935 122.935 118.072 4.863 RESID 34 (L): HA 4.154 4.154 4.503 -0.349 RESID 34 (L): CA 57.400 57.400 57.369 0.031 RESID 34 (L): CB 41.998 41.998 41.329 0.669 RESID 34 (L): H 7.565 7.565 7.453 0.112 RESID 35 (V): N 121.579 121.579 121.338 0.241 RESID 35 (V): HA 3.333 3.333 3.694 -0.361 RESID 35 (V): CA 66.440 66.440 67.199 -0.759 RESID 35 (V): CB 31.149 31.149 30.852 0.298 RESID 35 (V): H 8.414 8.414 7.732 0.682 RESID 36 (A): N 121.368 121.368 121.553 -0.185 RESID 36 (A): HA 3.794 3.794 4.100 -0.306 RESID 36 (A): CA 55.555 55.555 55.205 0.350 RESID 36 (A): CB 18.310 18.310 18.002 0.308 RESID 36 (A): H 8.791 8.791 8.050 0.741 RESID 37 (A): N 119.373 119.373 121.228 -1.855 RESID 37 (A): HA 4.305 4.305 4.086 0.219 RESID 37 (A): CA 54.825 54.825 54.877 -0.052 RESID 37 (A): CB 18.020 18.020 18.546 -0.526 RESID 37 (A): H 7.648 7.648 7.926 -0.278 RESID 38 (F): N 120.906 120.906 119.856 1.050 RESID 38 (F): HA 4.449 4.449 4.273 0.176 RESID 38 (F): CA 61.148 61.148 60.837 0.311 RESID 38 (F): CB 39.350 39.350 39.402 -0.052 RESID 38 (F): H 7.923 7.923 8.129 -0.206 RESID 39 (V): N 119.731 119.731 118.405 1.326 RESID 39 (V): HA 3.219 3.219 3.324 -0.105 RESID 39 (V): CA 67.520 67.520 65.596 1.925 RESID 39 (V): CB 32.059 32.059 30.814 1.245 RESID 39 (V): H 8.482 8.482 7.688 0.794 RESID 40 (D): N 120.200 120.200 120.925 -0.725 RESID 40 (D): HA 4.449 4.449 4.359 0.090 RESID 40 (D): CA 58.600 58.600 58.178 0.422 RESID 40 (D): CB 43.300 43.300 41.180 2.120 RESID 40 (D): H 8.851 8.851 8.373 0.478 RESID 41 (D): N 120.967 120.967 119.844 1.123 RESID 41 (D): HA 4.532 4.532 4.518 0.014 RESID 41 (D): CA 57.860 57.860 57.444 0.416 RESID 41 (D): CB 40.560 40.560 41.177 -0.617 RESID 41 (D): H 8.743 8.743 8.057 0.686 RESID 42 (K): N 120.600 120.600 120.073 0.527 RESID 42 (K): HA 3.967 3.967 4.276 -0.309 RESID 42 (K): CA 57.880 57.880 59.126 -1.246 RESID 42 (K): CB 31.440 31.440 32.335 -0.895 RESID 42 (K): H 7.990 7.990 7.393 0.597 RESID 43 (M): N 119.600 119.600 117.190 2.410 RESID 43 (M): HA 3.957 3.957 4.171 -0.214 RESID 43 (M): CA 55.600 55.600 59.604 -4.004 RESID 43 (M): CB 33.950 33.950 32.507 1.443 RESID 43 (M): H 8.844 8.844 7.918 0.926 RESID 44 (H): N 115.981 115.981 118.857 -2.876 RESID 44 (H): HA 4.408 4.408 4.440 -0.032 RESID 44 (H): CA 61.250 61.250 60.569 0.681 RESID 44 (H): CB 28.045 28.045 29.883 -1.838 RESID 44 (H): H 8.296 8.296 7.639 0.657 RESID 45 (E): N 122.501 122.501 119.190 3.311 RESID 45 (E): HA 4.034 4.034 4.073 -0.039 RESID 45 (E): CA 59.580 59.580 58.929 0.651 RESID 45 (E): CB 29.533 29.533 28.958 0.575 RESID 45 (E): H 8.399 8.399 8.078 0.321 RESID 46 (F): N 118.451 118.451 120.067 -1.616 RESID 46 (F): HA 4.183 4.183 4.341 -0.158 RESID 46 (F): CA 61.689 61.689 61.032 0.656 RESID 46 (F): CB 38.979 38.979 39.169 -0.190 RESID 46 (F): H 8.320 8.320 7.859 0.461 RESID 47 (S): N 114.878 114.878 113.736 1.142 RESID 47 (S): HA 4.111 4.111 4.324 -0.213 RESID 47 (S): CA 60.281 60.281 60.997 -0.716 RESID 47 (S): CB 63.321 63.321 62.893 0.428 RESID 47 (S): H 8.278 8.278 7.949 0.329 RESID 48 (E): N 118.579 118.579 119.078 -0.499 RESID 48 (E): HA 4.059 4.059 4.284 -0.225 RESID 48 (E): CA 58.641 58.641 58.025 0.616 RESID 48 (E): CB 29.720 29.720 29.890 -0.171 RESID 48 (E): H 7.651 7.651 7.516 0.135 RESID 49 (K): N 116.048 116.048 116.971 -0.923 RESID 49 (K): HA 4.211 4.211 4.410 -0.199 RESID 49 (K): CA 57.580 57.580 55.919 1.661 RESID 49 (K): CB 33.450 33.450 33.404 0.047 RESID 49 (K): H 7.281 7.281 7.516 -0.235 RESID 50 (Q): N 117.953 117.953 117.985 -0.032 RESID 50 (Q): HA 4.249 4.249 4.170 0.079 RESID 50 (Q): CA 55.610 55.610 56.002 -0.392 RESID 50 (Q): CB 30.050 30.050 26.799 3.251 RESID 50 (Q): H 7.930 7.930 7.727 0.203 RESID 51 (P): HA 4.597 4.597 4.298 0.299 RESID 51 (P): CA 63.600 63.600 65.073 -1.473 RESID 51 (P): CB 32.522 32.522 31.995 0.527 RESID 52 (M): N 115.230 115.230 115.626 -0.396 RESID 52 (M): HA 4.513 4.513 4.548 -0.035 RESID 52 (M): CA 55.505 55.505 54.765 0.740 RESID 52 (M): CB 30.920 30.920 32.539 -1.619 RESID 52 (M): H 8.558 8.558 8.115 0.443 RESID 53 (L): N 120.540 120.540 117.816 2.724 RESID 53 (L): HA 4.252 4.252 3.974 0.278 RESID 53 (L): CA 55.690 55.690 55.353 0.336 RESID 53 (L): CB 42.728 42.728 41.415 1.313 RESID 53 (L): H 7.557 7.557 7.878 -0.321 RESID 54 (D): N 121.294 121.294 118.306 2.988 RESID 54 (D): HA 4.640 4.640 4.757 -0.117 RESID 54 (D): CA 52.280 52.280 53.251 -0.971 RESID 54 (D): CB 41.330 41.330 42.862 -1.532 RESID 54 (D): H 7.941 7.941 7.784 0.158 RESID 55 (V): N 118.701 118.701 125.559 -6.858 RESID 55 (V): HA 4.277 4.277 3.890 0.387 RESID 55 (V): CA 62.510 62.510 66.998 -4.487 RESID 55 (V): CB 29.900 29.900 29.675 0.225 RESID 55 (V): H 8.444 8.444 8.527 -0.083 RESID 56 (P): HA 3.981 3.981 4.108 -0.127 RESID 56 (P): CA 66.840 66.840 66.225 0.615 RESID 56 (P): CB 30.875 30.875 30.986 -0.111 RESID 57 (K): N 114.335 114.335 117.294 -2.959 RESID 57 (K): HA 4.213 4.213 4.122 0.091 RESID 57 (K): CA 60.027 60.027 58.702 1.325 RESID 57 (K): CB 33.700 33.700 31.731 1.969 RESID 57 (K): H 7.224 7.224 8.213 -0.989 RESID 58 (L): N 119.010 119.010 120.591 -1.581 RESID 58 (L): HA 3.714 3.714 3.909 -0.195 RESID 58 (L): CA 57.900 57.900 57.661 0.239 RESID 58 (L): CB 42.966 42.966 41.734 1.232 RESID 58 (L): H 8.369 8.369 7.651 0.718 RESID 59 (A): N 122.559 122.559 121.709 0.850 RESID 59 (A): HA 3.720 3.720 3.790 -0.070 RESID 59 (A): CA 55.510 55.510 54.981 0.528 RESID 59 (A): CB 19.020 19.020 18.065 0.955 RESID 59 (A): H 8.686 8.686 8.096 0.590 RESID 60 (V): N 118.664 118.664 118.613 0.051 RESID 60 (V): HA 3.251 3.251 3.713 -0.462 RESID 60 (V): CA 67.397 67.397 64.828 2.569 RESID 60 (V): CB 31.340 31.340 31.687 -0.347 RESID 60 (V): H 7.777 7.777 7.448 0.329 RESID 61 (L): N 118.415 118.415 118.936 -0.521 RESID 61 (L): HA 3.553 3.553 3.943 -0.390 RESID 61 (L): CA 58.150 58.150 57.840 0.310 RESID 61 (L): CB 40.340 40.340 41.359 -1.020 RESID 61 (L): H 8.328 8.328 7.370 0.958 RESID 62 (T): N 117.416 117.416 110.714 6.702 RESID 62 (T): HA 4.130 4.130 3.812 0.318 RESID 62 (T): CA 67.220 67.220 65.074 2.146 RESID 62 (T): CB 68.364 68.364 68.549 -0.185 RESID 62 (T): H 7.787 7.787 7.206 0.581 RESID 63 (A): N 124.319 124.319 125.077 -0.758 RESID 63 (A): HA 3.746 3.746 4.056 -0.310 RESID 63 (A): CA 56.243 56.243 55.147 1.096 RESID 63 (A): CB 17.121 17.121 17.937 -0.816 RESID 63 (A): H 8.175 8.175 7.407 0.768 RESID 64 (V): N 116.756 116.756 118.674 -1.918 RESID 64 (V): HA 3.324 3.324 3.589 -0.265 RESID 64 (V): CA 66.543 66.543 65.749 0.794 RESID 64 (V): CB 31.340 31.340 31.631 -0.291 RESID 64 (V): H 8.422 8.422 7.742 0.680 RESID 65 (Q): N 120.091 120.091 120.260 -0.169 RESID 65 (Q): HA 4.015 4.015 4.106 -0.091 RESID 65 (Q): CA 59.290 59.290 59.352 -0.062 RESID 65 (Q): CB 28.450 28.450 28.900 -0.450 RESID 65 (Q): H 7.924 7.924 7.371 0.553 RESID 66 (I): N 118.358 118.358 121.102 -2.744 RESID 66 (I): HA 3.526 3.526 4.054 -0.528 RESID 66 (I): CA 65.305 65.305 65.360 -0.055 RESID 66 (I): H 8.441 8.441 8.646 -0.205 RESID 67 (A): N 121.518 121.518 121.558 -0.040 RESID 67 (A): HA 4.025 4.025 4.048 -0.023 RESID 67 (A): CA 55.501 55.501 55.741 -0.240 RESID 67 (A): CB 19.668 19.668 18.059 1.609 RESID 67 (A): H 8.947 8.947 8.354 0.593 RESID 68 (S): N 112.523 112.523 114.930 -2.407 RESID 68 (S): HA 4.174 4.174 4.080 0.094 RESID 68 (S): CA 61.429 61.429 62.800 -1.371 RESID 68 (S): CB 63.011 63.011 62.984 0.027 RESID 68 (S): H 8.492 8.492 7.815 0.677 RESID 69 (E): N 117.397 117.397 121.762 -4.365 RESID 69 (E): HA 3.998 3.998 4.005 -0.007 RESID 69 (E): CA 59.181 59.181 59.313 -0.132 RESID 69 (E): CB 28.760 28.760 29.703 -0.943 RESID 69 (E): H 7.579 7.579 8.157 -0.578 RESID 70 (Y): N 120.853 120.853 118.007 2.846 RESID 70 (Y): HA 4.352 4.352 4.375 -0.023 RESID 70 (Y): CA 60.530 60.530 61.162 -0.632 RESID 70 (Y): CB 38.480 38.480 38.764 -0.284 RESID 70 (Y): H 8.635 8.635 7.931 0.704 RESID 71 (L): N 119.400 119.400 120.533 -1.133 RESID 71 (L): HA 3.554 3.554 3.892 -0.338 RESID 71 (L): CA 58.368 58.368 58.344 0.024 RESID 71 (L): CB 40.564 40.564 41.965 -1.401 RESID 71 (L): H 8.836 8.836 8.593 0.243 RESID 72 (K): N 119.127 119.127 117.919 1.208 RESID 72 (K): HA 4.095 4.095 4.147 -0.052 RESID 72 (K): CA 59.780 59.780 58.754 1.026 RESID 72 (K): CB 32.640 32.640 32.015 0.625 RESID 72 (K): H 7.957 7.957 7.724 0.233 RESID 73 (L): N 122.487 122.487 120.929 1.558 RESID 73 (L): HA 4.127 4.127 4.405 -0.278 RESID 73 (L): CA 57.340 57.340 56.788 0.552 RESID 73 (L): CB 41.020 41.020 42.561 -1.541 RESID 73 (L): H 8.033 8.033 7.319 0.714 RESID 74 (K): N 120.309 120.309 118.865 1.444 RESID 74 (K): HA 3.759 3.759 4.187 -0.428 RESID 74 (K): CA 60.700 60.700 58.979 1.721 RESID 74 (K): CB 32.140 32.140 32.385 -0.245 RESID 74 (K): H 8.750 8.750 8.411 0.339 RESID 75 (E): N 118.296 118.296 120.027 -1.731 RESID 75 (E): HA 4.098 4.098 4.133 -0.035 RESID 75 (E): CA 59.330 59.330 59.220 0.110 RESID 75 (E): CB 29.500 29.500 29.590 -0.090 RESID 75 (E): H 7.274 7.274 7.929 -0.655 RESID 76 (E): N 120.788 120.788 119.448 1.340 RESID 76 (E): HA 4.152 4.152 3.995 0.157 RESID 76 (E): CA 59.082 59.082 58.654 0.428 RESID 76 (E): CB 29.235 29.235 28.882 0.353 RESID 76 (E): H 7.756 7.756 7.912 -0.156 RESID 77 (Y): N 121.399 121.399 121.806 -0.407 RESID 77 (Y): HA 4.210 4.210 4.112 0.099 RESID 77 (Y): CA 61.704 61.704 60.929 0.774 RESID 77 (Y): CB 38.889 38.889 38.211 0.678 RESID 77 (Y): H 9.401 9.401 7.775 1.626 RESID 78 (Q): N 118.068 118.068 116.793 1.275 RESID 78 (Q): HA 3.784 3.784 3.746 0.038 RESID 78 (Q): CA 58.915 58.915 58.195 0.720 RESID 78 (Q): CB 27.880 27.880 27.846 0.034 RESID 78 (Q): H 8.169 8.169 7.749 0.420 RESID 79 (R): N 118.446 118.446 120.476 -2.030 RESID 79 (R): HA 4.045 4.045 4.261 -0.216 RESID 79 (R): CA 59.310 59.310 58.352 0.958 RESID 79 (R): CB 30.220 30.220 29.672 0.547 RESID 79 (R): H 7.814 7.814 7.670 0.144 RESID 80 (L): N 121.039 121.039 115.596 5.443 RESID 80 (L): HA 4.130 4.130 4.493 -0.363 RESID 80 (L): CA 57.689 57.689 57.283 0.406 RESID 80 (L): CB 41.670 41.670 41.604 0.066 RESID 80 (L): H 7.989 7.989 7.652 0.337 RESID 81 (R): N 117.498 117.498 119.807 -2.309 RESID 81 (R): HA 3.717 3.717 4.032 -0.315 RESID 81 (R): CA 59.030 59.030 59.219 -0.189 RESID 81 (R): CB 29.500 29.500 30.049 -0.549 RESID 81 (R): H 8.241 8.241 7.424 0.817 RESID 82 (E): N 117.300 117.300 119.042 -1.742 RESID 82 (E): HA 4.060 4.060 3.937 0.123 RESID 82 (E): CA 58.205 58.205 59.295 -1.090 RESID 82 (E): CB 29.539 29.539 28.702 0.837 RESID 82 (E): H 7.671 7.671 8.657 -0.986 RESID 83 (Q): N 117.205 117.205 118.325 -1.120 RESID 83 (Q): HA 4.192 4.192 4.078 0.114 RESID 83 (Q): CA 56.940 56.940 58.096 -1.155 RESID 83 (Q): CB 29.110 29.110 28.872 0.239 RESID 83 (Q): H 7.745 7.745 7.579 0.166 RESID 84 (L): N 120.465 120.465 118.183 2.282 RESID 84 (L): HA 4.301 4.301 4.224 0.077 RESID 84 (L): CA 55.180 55.180 56.286 -1.106 RESID 84 (L): CB 42.190 42.190 42.031 0.159 RESID 84 (L): H 7.500 7.500 7.377 0.123 RESID 85 (K): N 126.524 126.524 118.721 7.803 RESID 85 (K): HA 4.063 4.063 4.080 -0.017 RESID 85 (K): CA 57.499 57.499 58.714 -1.215 RESID 85 (K): CB 33.640 33.640 33.052 0.588 RESID 85 (K): H 7.525 7.525 7.681 -0.156 N HA C CA CB H RESID 9 (K): 0.775 0.174 ----- -0.949 1.780 0.017 RESID 10 (T): -0.456 -0.123 ----- 1.049 0.230 0.236 RESID 11 (R): 2.043 -0.108 ----- 0.092 -0.704 -0.159 RESID 12 (V): 2.201 -0.153 ----- 1.173 -0.500 -0.285 RESID 13 (S): -0.711 -0.063 ----- 0.140 -0.245 0.113 RESID 14 (V): -1.241 -0.110 ----- -2.941 0.172 0.083 RESID 15 (R): 0.633 0.266 ----- -0.630 0.187 -0.016 RESID 16 (I): -0.201 -0.363 ----- 0.366 0.708 0.053 RESID 17 (Y): 8.722 -0.266 ----- 0.138 2.378 0.515 RESID 18 (G): -2.167 ----- ----- 0.516 ----- -0.086 RESID 19 (Q): -2.352 0.185 ----- -1.111 2.298 -0.035 RESID 20 (D): 2.234 0.207 ----- 1.511 -0.031 0.172 RESID 21 (Y): 1.017 -0.282 ----- 1.308 -1.152 0.342 RESID 22 (T): 1.019 -0.987 ----- 1.898 -0.063 0.439 RESID 23 (I): 7.662 -0.448 ----- 0.154 -3.899 0.207 RESID 24 (V): 5.941 0.709 ----- -2.254 0.674 -0.086 RESID 25 (G): -4.153 ----- ----- 1.571 ----- -0.521 RESID 26 (A): -2.291 0.149 ----- -0.546 1.764 0.818 RESID 27 (E): -2.181 -0.139 ----- 0.206 -1.384 0.189 RESID 28 (S): -1.901 0.065 ----- -1.534 ----- 0.134 RESID 29 (P): ----- -0.088 ----- 0.245 -0.062 ----- RESID 30 (A): -0.712 -0.285 ----- 1.198 0.096 -0.367 RESID 31 (H): -0.231 -0.175 ----- 1.222 -0.087 0.208 RESID 32 (I): 3.356 -0.680 ----- 0.800 -1.151 0.208 RESID 33 (R): -0.652 -0.424 ----- 3.048 -0.379 0.846 RESID 34 (L): 4.863 -0.349 ----- 0.031 0.669 0.112 RESID 35 (V): 0.241 -0.361 ----- -0.759 0.298 0.682 RESID 36 (A): -0.185 -0.306 ----- 0.350 0.308 0.741 RESID 37 (A): -1.855 0.219 ----- -0.052 -0.526 -0.278 RESID 38 (F): 1.050 0.176 ----- 0.311 -0.052 -0.206 RESID 39 (V): 1.326 -0.105 ----- 1.925 1.245 0.794 RESID 40 (D): -0.725 0.090 ----- 0.422 2.120 0.478 RESID 41 (D): 1.123 0.014 ----- 0.416 -0.617 0.686 RESID 42 (K): 0.527 -0.309 ----- -1.246 -0.895 0.597 RESID 43 (M): 2.410 -0.214 ----- -4.004 1.443 0.926 RESID 44 (H): -2.876 -0.032 ----- 0.681 -1.838 0.657 RESID 45 (E): 3.311 -0.039 ----- 0.651 0.575 0.321 RESID 46 (F): -1.616 -0.158 ----- 0.656 -0.190 0.461 RESID 47 (S): 1.142 -0.213 ----- -0.716 0.428 0.329 RESID 48 (E): -0.499 -0.225 ----- 0.616 -0.171 0.135 RESID 49 (K): -0.923 -0.199 ----- 1.661 0.047 -0.235 RESID 50 (Q): -0.032 0.079 ----- -0.392 3.251 0.203 RESID 51 (P): ----- 0.299 ----- -1.473 0.527 ----- RESID 52 (M): -0.396 -0.035 ----- 0.740 -1.619 0.443 RESID 53 (L): 2.724 0.278 ----- 0.336 1.313 -0.321 RESID 54 (D): 2.988 -0.117 ----- -0.971 -1.532 0.158 RESID 55 (V): -6.858 0.387 ----- -4.487 0.225 -0.083 RESID 56 (P): ----- -0.127 ----- 0.615 -0.111 ----- RESID 57 (K): -2.959 0.091 ----- 1.325 1.969 -0.989 RESID 58 (L): -1.581 -0.195 ----- 0.239 1.232 0.718 RESID 59 (A): 0.850 -0.070 ----- 0.528 0.955 0.590 RESID 60 (V): 0.051 -0.462 ----- 2.569 -0.347 0.329 RESID 61 (L): -0.521 -0.390 ----- 0.310 -1.020 0.958 RESID 62 (T): 6.702 0.318 ----- 2.146 -0.185 0.581 RESID 63 (A): -0.758 -0.310 ----- 1.096 -0.816 0.768 RESID 64 (V): -1.918 -0.265 ----- 0.794 -0.291 0.680 RESID 65 (Q): -0.169 -0.091 ----- -0.062 -0.450 0.553 RESID 66 (I): -2.744 -0.528 ----- -0.055 ----- -0.205 RESID 67 (A): -0.040 -0.023 ----- -0.240 1.609 0.593 RESID 68 (S): -2.407 0.094 ----- -1.371 0.027 0.677 RESID 69 (E): -4.365 -0.007 ----- -0.132 -0.943 -0.578 RESID 70 (Y): 2.846 -0.023 ----- -0.632 -0.284 0.704 RESID 71 (L): -1.133 -0.338 ----- 0.024 -1.401 0.243 RESID 72 (K): 1.208 -0.052 ----- 1.026 0.625 0.233 RESID 73 (L): 1.558 -0.278 ----- 0.552 -1.541 0.714 RESID 74 (K): 1.444 -0.428 ----- 1.721 -0.245 0.339 RESID 75 (E): -1.731 -0.035 ----- 0.110 -0.090 -0.655 RESID 76 (E): 1.340 0.157 ----- 0.428 0.353 -0.156 RESID 77 (Y): -0.407 0.099 ----- 0.774 0.678 1.626 RESID 78 (Q): 1.275 0.038 ----- 0.720 0.034 0.420 RESID 79 (R): -2.030 -0.216 ----- 0.958 0.547 0.144 RESID 80 (L): 5.443 -0.363 ----- 0.406 0.066 0.337 RESID 81 (R): -2.309 -0.315 ----- -0.189 -0.549 0.817 RESID 82 (E): -1.742 0.123 ----- -1.090 0.837 -0.986 RESID 83 (Q): -1.120 0.114 ----- -1.155 0.239 0.166 RESID 84 (L): 2.282 0.077 ----- -1.106 0.159 0.123 RESID 85 (K): 7.803 -0.017 ----- -1.215 0.588 -0.156 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 74 Average Difference: -0.364 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 80 Average Difference: 0.089 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 78 Average Difference: -0.145 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 74 Average Difference: -0.092 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 74 Average Difference: -0.246 +/- 0.459 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.570 -0.174 RESID 8 (P): CA 63.046 63.046 62.224 0.822 RESID 8 (P): CB 32.151 32.151 32.301 -0.150 RESID 9 (K): N 121.282 121.282 120.376 0.906 RESID 9 (K): HA 4.373 4.373 4.118 0.255 RESID 9 (K): CA 56.140 56.140 56.745 -0.605 RESID 9 (K): CB 33.680 33.680 31.786 1.894 RESID 9 (K): H 8.363 8.363 8.233 0.130 RESID 10 (T): N 117.787 117.787 116.582 1.205 RESID 10 (T): HA 4.357 4.357 4.353 0.004 RESID 10 (T): CA 61.620 61.620 61.435 0.184 RESID 10 (T): CB 70.393 70.393 70.135 0.258 RESID 10 (T): H 8.675 8.675 8.320 0.355 RESID 11 (R): N 123.980 123.980 123.419 0.561 RESID 11 (R): HA 5.043 5.043 5.032 0.011 RESID 11 (R): CA 55.142 55.142 55.121 0.021 RESID 11 (R): CB 32.130 32.130 33.072 -0.942 RESID 11 (R): H 8.322 8.322 8.412 -0.090 RESID 12 (V): N 124.311 124.311 121.681 2.630 RESID 12 (V): HA 4.410 4.410 4.490 -0.080 RESID 12 (V): CA 60.866 60.866 59.596 1.270 RESID 12 (V): CB 35.447 35.447 36.140 -0.693 RESID 12 (V): H 8.853 8.853 9.169 -0.316 RESID 13 (S): N 122.286 122.286 122.699 -0.413 RESID 13 (S): HA 5.435 5.435 5.500 -0.065 RESID 13 (S): CA 57.199 57.199 56.949 0.250 RESID 13 (S): CB 63.535 63.535 63.283 0.252 RESID 13 (S): H 8.581 8.581 8.511 0.070 RESID 14 (V): N 119.340 119.340 119.482 -0.142 RESID 14 (V): HA 4.491 4.491 4.599 -0.108 RESID 14 (V): CA 56.271 56.271 59.388 -3.117 RESID 14 (V): CB 35.709 35.709 34.616 1.093 RESID 14 (V): H 9.154 9.154 8.862 0.292 RESID 15 (R): N 123.689 123.689 123.358 0.331 RESID 15 (R): HA 5.333 5.333 5.284 0.049 RESID 15 (R): CA 54.830 54.830 55.516 -0.686 RESID 15 (R): CB 31.780 31.780 31.428 0.352 RESID 15 (R): H 8.467 8.467 8.512 -0.045 RESID 16 (I): N 125.117 125.117 125.450 -0.333 RESID 16 (I): HA 4.189 4.189 4.458 -0.269 RESID 16 (I): CA 61.240 61.240 60.952 0.289 RESID 16 (I): CB 41.680 41.680 40.838 0.842 RESID 16 (I): H 9.174 9.174 9.319 -0.145 RESID 17 (Y): N 137.064 137.064 128.255 8.809 RESID 17 (Y): HA 3.836 3.836 4.194 -0.358 RESID 17 (Y): CA 59.876 59.876 59.771 0.105 RESID 17 (Y): CB 39.379 39.379 37.023 2.356 RESID 17 (Y): H 10.623 10.623 9.595 1.028 RESID 18 (G): N 102.991 102.991 103.287 -0.296 RESID 18 (G): CA 45.674 45.674 45.034 0.640 RESID 18 (G): H 8.604 8.604 8.645 -0.041 RESID 19 (Q): N 119.104 119.104 121.549 -2.445 RESID 19 (Q): HA 4.566 4.566 4.553 0.013 RESID 19 (Q): CA 53.719 53.719 53.685 0.034 RESID 19 (Q): CB 32.230 32.230 30.392 1.838 RESID 19 (Q): H 7.724 7.724 7.789 -0.065 RESID 20 (D): N 121.913 121.913 118.339 3.574 RESID 20 (D): HA 5.340 5.340 5.308 0.032 RESID 20 (D): CA 54.370 54.370 52.887 1.483 RESID 20 (D): CB 42.600 42.600 42.520 0.080 RESID 20 (D): H 8.217 8.217 8.185 0.032 RESID 21 (Y): N 120.801 120.801 120.197 0.604 RESID 21 (Y): HA 4.538 4.538 4.754 -0.216 RESID 21 (Y): CA 57.640 57.640 56.662 0.978 RESID 21 (Y): CB 42.201 42.201 42.362 -0.161 RESID 21 (Y): H 9.330 9.330 9.099 0.231 RESID 22 (T): N 118.813 118.813 119.124 -0.311 RESID 22 (T): HA 4.390 4.390 4.896 -0.506 RESID 22 (T): CA 63.230 63.230 62.096 1.135 RESID 22 (T): CB 69.380 69.380 68.213 1.167 RESID 22 (T): H 8.888 8.888 8.643 0.245 RESID 23 (I): N 129.291 129.291 121.882 7.409 RESID 23 (I): HA 4.268 4.268 4.794 -0.526 RESID 23 (I): CA 59.121 59.121 58.954 0.167 RESID 23 (I): CB 37.060 37.060 41.186 -4.126 RESID 23 (I): H 9.212 9.212 8.910 0.302 RESID 24 (V): N 127.112 127.112 120.831 6.281 RESID 24 (V): HA 5.073 5.073 4.224 0.849 RESID 24 (V): CA 60.246 60.246 62.488 -2.242 RESID 24 (V): CB 33.415 33.415 31.625 1.790 RESID 24 (V): H 8.345 8.345 8.402 -0.057 RESID 25 (G): N 113.745 113.745 114.045 -0.300 RESID 25 (G): CA 45.920 45.920 44.734 1.186 RESID 25 (G): H 8.540 8.540 8.790 -0.250 RESID 26 (A): N 123.321 123.321 124.571 -1.250 RESID 26 (A): HA 4.644 4.644 4.335 0.309 RESID 26 (A): CA 51.639 51.639 52.017 -0.378 RESID 26 (A): CB 19.725 19.725 17.262 2.463 RESID 26 (A): H 8.593 8.593 8.562 0.031 RESID 27 (E): N 118.135 118.135 120.504 -2.369 RESID 27 (E): HA 4.302 4.302 4.529 -0.227 RESID 27 (E): CA 55.670 55.670 55.291 0.379 RESID 27 (E): CB 30.724 30.724 32.228 -1.504 RESID 27 (E): H 8.120 8.120 8.156 -0.036 RESID 28 (S): N 115.651 115.651 117.158 -1.507 RESID 28 (S): HA 4.700 4.700 4.844 -0.144 RESID 28 (S): CA 56.044 56.044 56.628 -0.584 RESID 28 (S): H 8.723 8.723 8.740 -0.017 RESID 29 (P): HA 4.111 4.111 4.221 -0.110 RESID 29 (P): CA 65.792 65.792 65.478 0.314 RESID 29 (P): CB 31.750 31.750 31.721 0.029 RESID 30 (A): N 117.252 117.252 118.239 -0.987 RESID 30 (A): HA 4.028 4.028 4.233 -0.205 RESID 30 (A): CA 55.258 55.258 54.398 0.860 RESID 30 (A): CB 18.240 18.240 18.035 0.204 RESID 30 (A): H 7.994 7.994 8.354 -0.360 RESID 31 (H): N 119.161 119.161 119.420 -0.259 RESID 31 (H): HA 4.278 4.278 4.381 -0.103 RESID 31 (H): CA 59.697 59.697 59.389 0.308 RESID 31 (H): CB 30.320 30.320 30.663 -0.343 RESID 31 (H): H 7.902 7.902 7.492 0.410 RESID 32 (I): N 118.000 118.000 115.133 2.867 RESID 32 (I): HA 3.478 3.478 3.922 -0.444 RESID 32 (I): CA 63.480 63.480 63.856 -0.376 RESID 32 (I): CB 36.290 36.290 37.483 -1.194 RESID 32 (I): H 8.092 8.092 8.204 -0.112 RESID 33 (R): N 118.612 118.612 119.149 -0.537 RESID 33 (R): HA 3.911 3.911 4.222 -0.311 RESID 33 (R): CA 60.741 60.741 58.882 1.859 RESID 33 (R): CB 29.839 29.839 30.410 -0.571 RESID 33 (R): H 8.436 8.436 7.650 0.786 RESID 34 (L): N 122.935 122.935 117.924 5.011 RESID 34 (L): HA 4.154 4.154 4.401 -0.247 RESID 34 (L): CA 57.400 57.400 57.229 0.171 RESID 34 (L): CB 41.998 41.998 41.229 0.769 RESID 34 (L): H 7.565 7.565 7.491 0.074 RESID 35 (V): N 121.579 121.579 121.513 0.066 RESID 35 (V): HA 3.333 3.333 3.527 -0.194 RESID 35 (V): CA 66.440 66.440 67.438 -0.998 RESID 35 (V): CB 31.149 31.149 30.854 0.295 RESID 35 (V): H 8.414 8.414 7.420 0.994 RESID 36 (A): N 121.368 121.368 121.252 0.116 RESID 36 (A): HA 3.794 3.794 4.027 -0.233 RESID 36 (A): CA 55.555 55.555 55.185 0.370 RESID 36 (A): CB 18.310 18.310 17.924 0.386 RESID 36 (A): H 8.791 8.791 8.059 0.732 RESID 37 (A): N 119.373 119.373 121.653 -2.280 RESID 37 (A): HA 4.305 4.305 4.016 0.289 RESID 37 (A): CA 54.825 54.825 55.022 -0.197 RESID 37 (A): CB 18.020 18.020 18.469 -0.449 RESID 37 (A): H 7.648 7.648 7.943 -0.295 RESID 38 (F): N 120.906 120.906 119.278 1.628 RESID 38 (F): HA 4.449 4.449 4.204 0.245 RESID 38 (F): CA 61.148 61.148 60.992 0.156 RESID 38 (F): CB 39.350 39.350 39.410 -0.060 RESID 38 (F): H 7.923 7.923 8.207 -0.284 RESID 39 (V): N 119.731 119.731 118.590 1.141 RESID 39 (V): HA 3.219 3.219 3.388 -0.169 RESID 39 (V): CA 67.520 67.520 66.135 1.385 RESID 39 (V): CB 32.059 32.059 30.900 1.159 RESID 39 (V): H 8.482 8.482 7.800 0.682 RESID 40 (D): N 120.200 120.200 120.749 -0.549 RESID 40 (D): HA 4.449 4.449 4.360 0.089 RESID 40 (D): CA 58.600 58.600 57.876 0.724 RESID 40 (D): CB 43.300 43.300 40.843 2.458 RESID 40 (D): H 8.851 8.851 8.462 0.389 RESID 41 (D): N 120.967 120.967 119.876 1.091 RESID 41 (D): HA 4.532 4.532 4.479 0.053 RESID 41 (D): CA 57.860 57.860 57.106 0.754 RESID 41 (D): CB 40.560 40.560 41.132 -0.572 RESID 41 (D): H 8.743 8.743 8.000 0.743 RESID 42 (K): N 120.600 120.600 120.388 0.212 RESID 42 (K): HA 3.967 3.967 3.975 -0.008 RESID 42 (K): CA 57.880 57.880 58.618 -0.738 RESID 42 (K): CB 31.440 31.440 32.053 -0.614 RESID 42 (K): H 7.990 7.990 7.321 0.669 RESID 43 (M): N 119.600 119.600 114.282 5.318 RESID 43 (M): HA 3.957 3.957 4.473 -0.516 RESID 43 (M): CA 55.600 55.600 58.898 -3.299 RESID 43 (M): CB 33.950 33.950 31.881 2.069 RESID 43 (M): H 8.844 8.844 7.772 1.072 RESID 44 (H): N 115.981 115.981 121.515 -5.534 RESID 44 (H): HA 4.408 4.408 4.350 0.058 RESID 44 (H): CA 61.250 61.250 60.832 0.418 RESID 44 (H): CB 28.045 28.045 30.584 -2.539 RESID 44 (H): H 8.296 8.296 7.853 0.443 RESID 45 (E): N 122.501 122.501 117.689 4.812 RESID 45 (E): HA 4.034 4.034 4.147 -0.113 RESID 45 (E): CA 59.580 59.580 58.346 1.234 RESID 45 (E): CB 29.533 29.533 29.054 0.479 RESID 45 (E): H 8.399 8.399 7.894 0.505 RESID 46 (F): N 118.451 118.451 117.986 0.465 RESID 46 (F): HA 4.183 4.183 4.693 -0.510 RESID 46 (F): CA 61.689 61.689 59.701 1.988 RESID 46 (F): CB 38.979 38.979 39.870 -0.891 RESID 46 (F): H 8.320 8.320 7.435 0.885 RESID 47 (S): N 114.878 114.878 114.538 0.340 RESID 47 (S): HA 4.111 4.111 4.276 -0.165 RESID 47 (S): CA 60.281 60.281 61.549 -1.268 RESID 47 (S): CB 63.321 63.321 63.087 0.233 RESID 47 (S): H 8.278 8.278 8.062 0.216 RESID 48 (E): N 118.579 118.579 117.822 0.757 RESID 48 (E): HA 4.059 4.059 4.300 -0.241 RESID 48 (E): CA 58.641 58.641 57.821 0.820 RESID 48 (E): CB 29.720 29.720 29.517 0.203 RESID 48 (E): H 7.651 7.651 7.746 -0.095 RESID 49 (K): N 116.048 116.048 118.387 -2.339 RESID 49 (K): HA 4.211 4.211 4.183 0.028 RESID 49 (K): CA 57.580 57.580 56.929 0.651 RESID 49 (K): CB 33.450 33.450 32.825 0.625 RESID 49 (K): H 7.281 7.281 7.303 -0.022 RESID 50 (Q): N 117.953 117.953 116.066 1.887 RESID 50 (Q): HA 4.249 4.249 4.158 0.091 RESID 50 (Q): CA 55.610 55.610 55.841 -0.231 RESID 50 (Q): CB 30.050 30.050 26.770 3.280 RESID 50 (Q): H 7.930 7.930 7.763 0.167 RESID 51 (P): HA 4.597 4.597 4.294 0.303 RESID 51 (P): CA 63.600 63.600 65.105 -1.505 RESID 51 (P): CB 32.522 32.522 31.926 0.596 RESID 52 (M): N 115.230 115.230 116.738 -1.508 RESID 52 (M): HA 4.513 4.513 4.617 -0.104 RESID 52 (M): CA 55.505 55.505 54.860 0.645 RESID 52 (M): CB 30.920 30.920 33.128 -2.208 RESID 52 (M): H 8.558 8.558 7.930 0.628 RESID 53 (L): N 120.540 120.540 119.712 0.828 RESID 53 (L): HA 4.252 4.252 4.118 0.134 RESID 53 (L): CA 55.690 55.690 55.307 0.383 RESID 53 (L): CB 42.728 42.728 41.274 1.454 RESID 53 (L): H 7.557 7.557 7.853 -0.296 RESID 54 (D): N 121.294 121.294 121.501 -0.207 RESID 54 (D): HA 4.640 4.640 4.705 -0.065 RESID 54 (D): CA 52.280 52.280 53.201 -0.921 RESID 54 (D): CB 41.330 41.330 42.998 -1.668 RESID 54 (D): H 7.941 7.941 7.868 0.073 RESID 55 (V): N 118.701 118.701 125.097 -6.396 RESID 55 (V): HA 4.277 4.277 4.033 0.244 RESID 55 (V): CA 62.510 62.510 66.340 -3.830 RESID 55 (V): CB 29.900 29.900 29.674 0.226 RESID 55 (V): H 8.444 8.444 8.493 -0.049 RESID 56 (P): HA 3.981 3.981 4.198 -0.217 RESID 56 (P): CA 66.840 66.840 66.132 0.707 RESID 56 (P): CB 30.875 30.875 31.111 -0.236 RESID 57 (K): N 114.335 114.335 116.956 -2.621 RESID 57 (K): HA 4.213 4.213 4.094 0.119 RESID 57 (K): CA 60.027 60.027 58.490 1.537 RESID 57 (K): CB 33.700 33.700 31.689 2.010 RESID 57 (K): H 7.224 7.224 8.121 -0.897 RESID 58 (L): N 119.010 119.010 120.679 -1.669 RESID 58 (L): HA 3.714 3.714 3.990 -0.276 RESID 58 (L): CA 57.900 57.900 57.122 0.778 RESID 58 (L): CB 42.966 42.966 40.879 2.087 RESID 58 (L): H 8.369 8.369 7.571 0.798 RESID 59 (A): N 122.559 122.559 122.172 0.387 RESID 59 (A): HA 3.720 3.720 3.837 -0.117 RESID 59 (A): CA 55.510 55.510 55.021 0.489 RESID 59 (A): CB 19.020 19.020 18.178 0.842 RESID 59 (A): H 8.686 8.686 8.115 0.571 RESID 60 (V): N 118.664 118.664 118.698 -0.034 RESID 60 (V): HA 3.251 3.251 3.651 -0.400 RESID 60 (V): CA 67.397 67.397 65.258 2.139 RESID 60 (V): CB 31.340 31.340 31.864 -0.524 RESID 60 (V): H 7.777 7.777 7.457 0.320 RESID 61 (L): N 118.415 118.415 119.327 -0.912 RESID 61 (L): HA 3.553 3.553 3.900 -0.347 RESID 61 (L): CA 58.150 58.150 57.873 0.277 RESID 61 (L): CB 40.340 40.340 41.310 -0.970 RESID 61 (L): H 8.328 8.328 7.474 0.854 RESID 62 (T): N 117.416 117.416 112.357 5.059 RESID 62 (T): HA 4.130 4.130 4.015 0.115 RESID 62 (T): CA 67.220 67.220 65.159 2.061 RESID 62 (T): CB 68.364 68.364 68.064 0.300 RESID 62 (T): H 7.787 7.787 7.445 0.342 RESID 63 (A): N 124.319 124.319 124.936 -0.617 RESID 63 (A): HA 3.746 3.746 4.071 -0.325 RESID 63 (A): CA 56.243 56.243 55.217 1.026 RESID 63 (A): CB 17.121 17.121 17.856 -0.735 RESID 63 (A): H 8.175 8.175 7.372 0.803 RESID 64 (V): N 116.756 116.756 118.346 -1.590 RESID 64 (V): HA 3.324 3.324 3.682 -0.358 RESID 64 (V): CA 66.543 66.543 65.413 1.130 RESID 64 (V): CB 31.340 31.340 31.715 -0.375 RESID 64 (V): H 8.422 8.422 7.508 0.914 RESID 65 (Q): N 120.091 120.091 120.306 -0.215 RESID 65 (Q): HA 4.015 4.015 4.100 -0.085 RESID 65 (Q): CA 59.290 59.290 59.049 0.241 RESID 65 (Q): CB 28.450 28.450 28.899 -0.449 RESID 65 (Q): H 7.924 7.924 7.386 0.538 RESID 66 (I): N 118.358 118.358 120.087 -1.729 RESID 66 (I): HA 3.526 3.526 3.802 -0.276 RESID 66 (I): CA 65.305 65.305 65.066 0.239 RESID 66 (I): H 8.441 8.441 8.621 -0.180 RESID 67 (A): N 121.518 121.518 121.583 -0.065 RESID 67 (A): HA 4.025 4.025 4.026 -0.001 RESID 67 (A): CA 55.501 55.501 55.473 0.028 RESID 67 (A): CB 19.668 19.668 17.908 1.760 RESID 67 (A): H 8.947 8.947 8.003 0.944 RESID 68 (S): N 112.523 112.523 112.491 0.032 RESID 68 (S): HA 4.174 4.174 4.163 0.011 RESID 68 (S): CA 61.429 61.429 61.268 0.161 RESID 68 (S): CB 63.011 63.011 62.961 0.050 RESID 68 (S): H 8.492 8.492 8.155 0.337 RESID 69 (E): N 117.397 117.397 121.728 -4.331 RESID 69 (E): HA 3.998 3.998 4.125 -0.127 RESID 69 (E): CA 59.181 59.181 59.220 -0.039 RESID 69 (E): CB 28.760 28.760 29.892 -1.132 RESID 69 (E): H 7.579 7.579 7.622 -0.043 RESID 70 (Y): N 120.853 120.853 120.589 0.264 RESID 70 (Y): HA 4.352 4.352 4.339 0.013 RESID 70 (Y): CA 60.530 60.530 61.708 -1.178 RESID 70 (Y): CB 38.480 38.480 38.515 -0.035 RESID 70 (Y): H 8.635 8.635 8.242 0.393 RESID 71 (L): N 119.400 119.400 118.811 0.589 RESID 71 (L): HA 3.554 3.554 3.989 -0.435 RESID 71 (L): CA 58.368 58.368 57.838 0.530 RESID 71 (L): CB 40.564 40.564 41.659 -1.095 RESID 71 (L): H 8.836 8.836 8.778 0.058 RESID 72 (K): N 119.127 119.127 118.397 0.730 RESID 72 (K): HA 4.095 4.095 4.117 -0.022 RESID 72 (K): CA 59.780 59.780 58.922 0.857 RESID 72 (K): CB 32.640 32.640 32.241 0.399 RESID 72 (K): H 7.957 7.957 7.468 0.489 RESID 73 (L): N 122.487 122.487 121.674 0.813 RESID 73 (L): HA 4.127 4.127 4.172 -0.045 RESID 73 (L): CA 57.340 57.340 58.167 -0.827 RESID 73 (L): CB 41.020 41.020 41.696 -0.676 RESID 73 (L): H 8.033 8.033 7.670 0.363 RESID 74 (K): N 120.309 120.309 116.779 3.530 RESID 74 (K): HA 3.759 3.759 4.191 -0.432 RESID 74 (K): CA 60.700 60.700 59.128 1.572 RESID 74 (K): CB 32.140 32.140 32.002 0.138 RESID 74 (K): H 8.750 8.750 7.960 0.790 RESID 75 (E): N 118.296 118.296 120.746 -2.450 RESID 75 (E): HA 4.098 4.098 4.193 -0.095 RESID 75 (E): CA 59.330 59.330 58.970 0.360 RESID 75 (E): CB 29.500 29.500 29.599 -0.099 RESID 75 (E): H 7.274 7.274 7.782 -0.508 RESID 76 (E): N 120.788 120.788 119.994 0.794 RESID 76 (E): HA 4.152 4.152 4.028 0.124 RESID 76 (E): CA 59.082 59.082 59.200 -0.118 RESID 76 (E): CB 29.235 29.235 28.979 0.256 RESID 76 (E): H 7.756 7.756 8.476 -0.720 RESID 77 (Y): N 121.399 121.399 122.142 -0.743 RESID 77 (Y): HA 4.210 4.210 4.125 0.085 RESID 77 (Y): CA 61.704 61.704 61.114 0.590 RESID 77 (Y): CB 38.889 38.889 38.238 0.651 RESID 77 (Y): H 9.401 9.401 7.661 1.740 RESID 78 (Q): N 118.068 118.068 116.948 1.120 RESID 78 (Q): HA 3.784 3.784 3.704 0.080 RESID 78 (Q): CA 58.915 58.915 58.638 0.278 RESID 78 (Q): CB 27.880 27.880 27.708 0.172 RESID 78 (Q): H 8.169 8.169 8.015 0.154 RESID 79 (R): N 118.446 118.446 121.503 -3.057 RESID 79 (R): HA 4.045 4.045 4.322 -0.277 RESID 79 (R): CA 59.310 59.310 58.113 1.197 RESID 79 (R): CB 30.220 30.220 29.651 0.569 RESID 79 (R): H 7.814 7.814 7.446 0.368 RESID 80 (L): N 121.039 121.039 120.269 0.770 RESID 80 (L): HA 4.130 4.130 4.055 0.075 RESID 80 (L): CA 57.689 57.689 58.192 -0.503 RESID 80 (L): CB 41.670 41.670 41.904 -0.234 RESID 80 (L): H 7.989 7.989 8.394 -0.405 RESID 81 (R): N 117.498 117.498 117.630 -0.132 RESID 81 (R): HA 3.717 3.717 3.964 -0.247 RESID 81 (R): CA 59.030 59.030 59.169 -0.140 RESID 81 (R): CB 29.500 29.500 29.759 -0.259 RESID 81 (R): H 8.241 8.241 8.058 0.183 RESID 82 (E): N 117.300 117.300 119.785 -2.485 RESID 82 (E): HA 4.060 4.060 3.997 0.063 RESID 82 (E): CA 58.205 58.205 59.152 -0.947 RESID 82 (E): CB 29.539 29.539 28.809 0.730 RESID 82 (E): H 7.671 7.671 8.216 -0.545 RESID 83 (Q): N 117.205 117.205 119.242 -2.037 RESID 83 (Q): HA 4.192 4.192 4.093 0.099 RESID 83 (Q): CA 56.940 56.940 58.496 -1.556 RESID 83 (Q): CB 29.110 29.110 28.754 0.356 RESID 83 (Q): H 7.745 7.745 7.926 -0.181 RESID 84 (L): N 120.465 120.465 117.969 2.496 RESID 84 (L): HA 4.301 4.301 4.181 0.120 RESID 84 (L): CA 55.180 55.180 56.468 -1.288 RESID 84 (L): CB 42.190 42.190 42.335 -0.145 RESID 84 (L): H 7.500 7.500 7.267 0.233 RESID 85 (K): N 126.524 126.524 118.566 7.958 RESID 85 (K): HA 4.063 4.063 4.099 -0.036 RESID 85 (K): CA 57.499 57.499 58.242 -0.743 RESID 85 (K): CB 33.640 33.640 32.961 0.679 RESID 85 (K): H 7.525 7.525 7.772 -0.247 N HA C CA CB H RESID 9 (K): 0.906 0.255 ----- -0.605 1.894 0.130 RESID 10 (T): 1.205 0.004 ----- 0.184 0.258 0.355 RESID 11 (R): 0.561 0.011 ----- 0.021 -0.942 -0.090 RESID 12 (V): 2.630 -0.080 ----- 1.270 -0.693 -0.316 RESID 13 (S): -0.413 -0.065 ----- 0.250 0.252 0.070 RESID 14 (V): -0.142 -0.108 ----- -3.117 1.093 0.292 RESID 15 (R): 0.331 0.049 ----- -0.686 0.352 -0.045 RESID 16 (I): -0.333 -0.269 ----- 0.289 0.842 -0.145 RESID 17 (Y): 8.809 -0.358 ----- 0.105 2.356 1.028 RESID 18 (G): -0.296 ----- ----- 0.640 ----- -0.041 RESID 19 (Q): -2.445 0.013 ----- 0.034 1.838 -0.065 RESID 20 (D): 3.574 0.032 ----- 1.483 0.080 0.032 RESID 21 (Y): 0.604 -0.216 ----- 0.978 -0.161 0.231 RESID 22 (T): -0.311 -0.506 ----- 1.135 1.167 0.245 RESID 23 (I): 7.409 -0.526 ----- 0.167 -4.126 0.302 RESID 24 (V): 6.281 0.849 ----- -2.242 1.790 -0.057 RESID 25 (G): -0.300 ----- ----- 1.186 ----- -0.250 RESID 26 (A): -1.250 0.309 ----- -0.378 2.463 0.031 RESID 27 (E): -2.369 -0.227 ----- 0.379 -1.504 -0.036 RESID 28 (S): -1.507 -0.144 ----- -0.584 ----- -0.017 RESID 29 (P): ----- -0.110 ----- 0.314 0.029 ----- RESID 30 (A): -0.987 -0.205 ----- 0.860 0.204 -0.360 RESID 31 (H): -0.259 -0.103 ----- 0.308 -0.343 0.410 RESID 32 (I): 2.867 -0.444 ----- -0.376 -1.194 -0.112 RESID 33 (R): -0.537 -0.311 ----- 1.859 -0.571 0.786 RESID 34 (L): 5.011 -0.247 ----- 0.171 0.769 0.074 RESID 35 (V): 0.066 -0.194 ----- -0.998 0.295 0.994 RESID 36 (A): 0.116 -0.233 ----- 0.370 0.386 0.732 RESID 37 (A): -2.280 0.289 ----- -0.197 -0.449 -0.295 RESID 38 (F): 1.628 0.245 ----- 0.156 -0.060 -0.284 RESID 39 (V): 1.141 -0.169 ----- 1.385 1.159 0.682 RESID 40 (D): -0.549 0.089 ----- 0.724 2.458 0.389 RESID 41 (D): 1.091 0.053 ----- 0.754 -0.572 0.743 RESID 42 (K): 0.212 -0.008 ----- -0.738 -0.614 0.669 RESID 43 (M): 5.318 -0.516 ----- -3.299 2.069 1.072 RESID 44 (H): -5.534 0.058 ----- 0.418 -2.539 0.443 RESID 45 (E): 4.812 -0.113 ----- 1.234 0.479 0.505 RESID 46 (F): 0.465 -0.510 ----- 1.988 -0.891 0.885 RESID 47 (S): 0.340 -0.165 ----- -1.268 0.233 0.216 RESID 48 (E): 0.757 -0.241 ----- 0.820 0.203 -0.095 RESID 49 (K): -2.339 0.028 ----- 0.651 0.625 -0.022 RESID 50 (Q): 1.887 0.091 ----- -0.231 3.280 0.167 RESID 51 (P): ----- 0.303 ----- -1.505 0.596 ----- RESID 52 (M): -1.508 -0.104 ----- 0.645 -2.208 0.628 RESID 53 (L): 0.828 0.134 ----- 0.383 1.454 -0.296 RESID 54 (D): -0.207 -0.065 ----- -0.921 -1.668 0.073 RESID 55 (V): -6.396 0.244 ----- -3.830 0.226 -0.049 RESID 56 (P): ----- -0.217 ----- 0.707 -0.236 ----- RESID 57 (K): -2.621 0.119 ----- 1.537 2.010 -0.897 RESID 58 (L): -1.669 -0.276 ----- 0.778 2.087 0.798 RESID 59 (A): 0.387 -0.117 ----- 0.489 0.842 0.571 RESID 60 (V): -0.034 -0.400 ----- 2.139 -0.524 0.320 RESID 61 (L): -0.912 -0.347 ----- 0.277 -0.970 0.854 RESID 62 (T): 5.059 0.115 ----- 2.061 0.300 0.342 RESID 63 (A): -0.617 -0.325 ----- 1.026 -0.735 0.803 RESID 64 (V): -1.590 -0.358 ----- 1.130 -0.375 0.914 RESID 65 (Q): -0.215 -0.085 ----- 0.241 -0.449 0.538 RESID 66 (I): -1.729 -0.276 ----- 0.239 ----- -0.180 RESID 67 (A): -0.065 -0.001 ----- 0.028 1.760 0.944 RESID 68 (S): 0.032 0.011 ----- 0.161 0.050 0.337 RESID 69 (E): -4.331 -0.127 ----- -0.039 -1.132 -0.043 RESID 70 (Y): 0.264 0.013 ----- -1.178 -0.035 0.393 RESID 71 (L): 0.589 -0.435 ----- 0.530 -1.095 0.058 RESID 72 (K): 0.730 -0.022 ----- 0.857 0.399 0.489 RESID 73 (L): 0.813 -0.045 ----- -0.827 -0.676 0.363 RESID 74 (K): 3.530 -0.432 ----- 1.572 0.138 0.790 RESID 75 (E): -2.450 -0.095 ----- 0.360 -0.099 -0.508 RESID 76 (E): 0.794 0.124 ----- -0.118 0.256 -0.720 RESID 77 (Y): -0.743 0.085 ----- 0.590 0.651 1.740 RESID 78 (Q): 1.120 0.080 ----- 0.278 0.172 0.154 RESID 79 (R): -3.057 -0.277 ----- 1.197 0.569 0.368 RESID 80 (L): 0.770 0.075 ----- -0.503 -0.234 -0.405 RESID 81 (R): -0.132 -0.247 ----- -0.140 -0.259 0.183 RESID 82 (E): -2.485 0.063 ----- -0.947 0.730 -0.545 RESID 83 (Q): -2.037 0.099 ----- -1.556 0.356 -0.181 RESID 84 (L): 2.496 0.120 ----- -1.288 -0.145 0.233 RESID 85 (K): 7.958 -0.036 ----- -0.743 0.679 -0.247 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 74 Average Difference: -0.388 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 80 Average Difference: 0.079 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 78 Average Difference: -0.126 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 74 Average Difference: -0.192 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 74 Average Difference: -0.231 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.592 -0.196 RESID 8 (P): CA 63.046 63.046 61.917 1.129 RESID 8 (P): CB 32.151 32.151 32.543 -0.392 RESID 9 (K): N 121.282 121.282 120.071 1.211 RESID 9 (K): HA 4.373 4.373 4.144 0.229 RESID 9 (K): CA 56.140 56.140 56.772 -0.632 RESID 9 (K): CB 33.680 33.680 31.253 2.427 RESID 9 (K): H 8.363 8.363 8.358 0.005 RESID 10 (T): N 117.787 117.787 117.530 0.257 RESID 10 (T): HA 4.357 4.357 4.380 -0.023 RESID 10 (T): CA 61.620 61.620 61.146 0.474 RESID 10 (T): CB 70.393 70.393 70.221 0.172 RESID 10 (T): H 8.675 8.675 8.212 0.463 RESID 11 (R): N 123.980 123.980 123.823 0.157 RESID 11 (R): HA 5.043 5.043 5.276 -0.233 RESID 11 (R): CA 55.142 55.142 54.697 0.445 RESID 11 (R): CB 32.130 32.130 32.627 -0.497 RESID 11 (R): H 8.322 8.322 8.355 -0.033 RESID 12 (V): N 124.311 124.311 120.752 3.559 RESID 12 (V): HA 4.410 4.410 4.471 -0.061 RESID 12 (V): CA 60.866 60.866 60.039 0.827 RESID 12 (V): CB 35.447 35.447 36.230 -0.783 RESID 12 (V): H 8.853 8.853 9.118 -0.265 RESID 13 (S): N 122.286 122.286 123.208 -0.922 RESID 13 (S): HA 5.435 5.435 5.300 0.135 RESID 13 (S): CA 57.199 57.199 57.431 -0.232 RESID 13 (S): CB 63.535 63.535 64.007 -0.472 RESID 13 (S): H 8.581 8.581 8.519 0.062 RESID 14 (V): N 119.340 119.340 121.082 -1.742 RESID 14 (V): HA 4.491 4.491 4.718 -0.227 RESID 14 (V): CA 56.271 56.271 59.446 -3.175 RESID 14 (V): CB 35.709 35.709 35.181 0.528 RESID 14 (V): H 9.154 9.154 9.083 0.071 RESID 15 (R): N 123.689 123.689 124.645 -0.956 RESID 15 (R): HA 5.333 5.333 4.739 0.594 RESID 15 (R): CA 54.830 54.830 55.446 -0.616 RESID 15 (R): CB 31.780 31.780 31.008 0.772 RESID 15 (R): H 8.467 8.467 8.506 -0.039 RESID 16 (I): N 125.117 125.117 125.260 -0.143 RESID 16 (I): HA 4.189 4.189 4.293 -0.104 RESID 16 (I): CA 61.240 61.240 60.827 0.413 RESID 16 (I): CB 41.680 41.680 41.156 0.524 RESID 16 (I): H 9.174 9.174 8.656 0.518 RESID 17 (Y): N 137.064 137.064 128.601 8.463 RESID 17 (Y): HA 3.836 3.836 4.078 -0.242 RESID 17 (Y): CA 59.876 59.876 59.922 -0.046 RESID 17 (Y): CB 39.379 39.379 37.047 2.332 RESID 17 (Y): H 10.623 10.623 9.825 0.798 RESID 18 (G): N 102.991 102.991 105.116 -2.125 RESID 18 (G): CA 45.674 45.674 45.065 0.609 RESID 18 (G): H 8.604 8.604 8.531 0.073 RESID 19 (Q): N 119.104 119.104 121.501 -2.397 RESID 19 (Q): HA 4.566 4.566 4.485 0.081 RESID 19 (Q): CA 53.719 53.719 55.141 -1.422 RESID 19 (Q): CB 32.230 32.230 30.359 1.871 RESID 19 (Q): H 7.724 7.724 7.928 -0.204 RESID 20 (D): N 121.913 121.913 119.305 2.608 RESID 20 (D): HA 5.340 5.340 5.186 0.154 RESID 20 (D): CA 54.370 54.370 52.811 1.559 RESID 20 (D): CB 42.600 42.600 42.829 -0.229 RESID 20 (D): H 8.217 8.217 8.385 -0.168 RESID 21 (Y): N 120.801 120.801 120.309 0.492 RESID 21 (Y): HA 4.538 4.538 4.868 -0.330 RESID 21 (Y): CA 57.640 57.640 55.867 1.774 RESID 21 (Y): CB 42.201 42.201 41.514 0.687 RESID 21 (Y): H 9.330 9.330 8.920 0.410 RESID 22 (T): N 118.813 118.813 120.973 -2.160 RESID 22 (T): HA 4.390 4.390 5.140 -0.750 RESID 22 (T): CA 63.230 63.230 61.904 1.326 RESID 22 (T): CB 69.380 69.380 69.520 -0.140 RESID 22 (T): H 8.888 8.888 8.580 0.308 RESID 23 (I): N 129.291 129.291 123.787 5.504 RESID 23 (I): HA 4.268 4.268 4.746 -0.478 RESID 23 (I): CA 59.121 59.121 58.737 0.384 RESID 23 (I): CB 37.060 37.060 40.866 -3.806 RESID 23 (I): H 9.212 9.212 9.259 -0.047 RESID 24 (V): N 127.112 127.112 120.748 6.364 RESID 24 (V): HA 5.073 5.073 4.483 0.590 RESID 24 (V): CA 60.246 60.246 62.525 -2.279 RESID 24 (V): CB 33.415 33.415 30.902 2.513 RESID 24 (V): H 8.345 8.345 8.494 -0.149 RESID 25 (G): N 113.745 113.745 116.406 -2.661 RESID 25 (G): CA 45.920 45.920 44.292 1.628 RESID 25 (G): H 8.540 8.540 8.496 0.044 RESID 26 (A): N 123.321 123.321 127.046 -3.725 RESID 26 (A): HA 4.644 4.644 4.331 0.313 RESID 26 (A): CA 51.639 51.639 53.278 -1.639 RESID 26 (A): CB 19.725 19.725 19.290 0.435 RESID 26 (A): H 8.593 8.593 8.218 0.375 RESID 27 (E): N 118.135 118.135 119.822 -1.687 RESID 27 (E): HA 4.302 4.302 4.191 0.111 RESID 27 (E): CA 55.670 55.670 58.127 -2.458 RESID 27 (E): CB 30.724 30.724 29.761 0.963 RESID 27 (E): H 8.120 8.120 8.729 -0.609 RESID 28 (S): N 115.651 115.651 110.887 4.764 RESID 28 (S): HA 4.700 4.700 4.773 -0.073 RESID 28 (S): CA 56.044 56.044 56.605 -0.562 RESID 28 (S): H 8.723 8.723 7.804 0.919 RESID 29 (P): HA 4.111 4.111 4.352 -0.241 RESID 29 (P): CA 65.792 65.792 65.161 0.631 RESID 29 (P): CB 31.750 31.750 31.941 -0.191 RESID 30 (A): N 117.252 117.252 117.394 -0.142 RESID 30 (A): HA 4.028 4.028 4.392 -0.364 RESID 30 (A): CA 55.258 55.258 53.159 2.099 RESID 30 (A): CB 18.240 18.240 18.366 -0.126 RESID 30 (A): H 7.994 7.994 8.284 -0.290 RESID 31 (H): N 119.161 119.161 119.581 -0.420 RESID 31 (H): HA 4.278 4.278 4.443 -0.165 RESID 31 (H): CA 59.697 59.697 59.544 0.153 RESID 31 (H): CB 30.320 30.320 30.887 -0.567 RESID 31 (H): H 7.902 7.902 7.600 0.302 RESID 32 (I): N 118.000 118.000 117.153 0.847 RESID 32 (I): HA 3.478 3.478 4.043 -0.565 RESID 32 (I): CA 63.480 63.480 62.989 0.491 RESID 32 (I): CB 36.290 36.290 37.407 -1.117 RESID 32 (I): H 8.092 8.092 7.711 0.381 RESID 33 (R): N 118.612 118.612 121.168 -2.556 RESID 33 (R): HA 3.911 3.911 4.153 -0.242 RESID 33 (R): CA 60.741 60.741 59.336 1.405 RESID 33 (R): CB 29.839 29.839 30.059 -0.220 RESID 33 (R): H 8.436 8.436 7.933 0.503 RESID 34 (L): N 122.935 122.935 118.825 4.110 RESID 34 (L): HA 4.154 4.154 4.144 0.010 RESID 34 (L): CA 57.400 57.400 57.298 0.102 RESID 34 (L): CB 41.998 41.998 41.889 0.109 RESID 34 (L): H 7.565 7.565 7.577 -0.012 RESID 35 (V): N 121.579 121.579 118.919 2.660 RESID 35 (V): HA 3.333 3.333 3.799 -0.466 RESID 35 (V): CA 66.440 66.440 66.546 -0.106 RESID 35 (V): CB 31.149 31.149 30.910 0.239 RESID 35 (V): H 8.414 8.414 7.732 0.682 RESID 36 (A): N 121.368 121.368 122.445 -1.077 RESID 36 (A): HA 3.794 3.794 4.079 -0.285 RESID 36 (A): CA 55.555 55.555 55.370 0.185 RESID 36 (A): CB 18.310 18.310 17.894 0.416 RESID 36 (A): H 8.791 8.791 7.497 1.294 RESID 37 (A): N 119.373 119.373 120.569 -1.196 RESID 37 (A): HA 4.305 4.305 4.101 0.204 RESID 37 (A): CA 54.825 54.825 54.636 0.189 RESID 37 (A): CB 18.020 18.020 18.596 -0.576 RESID 37 (A): H 7.648 7.648 7.702 -0.054 RESID 38 (F): N 120.906 120.906 120.320 0.586 RESID 38 (F): HA 4.449 4.449 4.289 0.160 RESID 38 (F): CA 61.148 61.148 60.148 1.000 RESID 38 (F): CB 39.350 39.350 39.411 -0.061 RESID 38 (F): H 7.923 7.923 7.946 -0.023 RESID 39 (V): N 119.731 119.731 118.790 0.941 RESID 39 (V): HA 3.219 3.219 3.372 -0.153 RESID 39 (V): CA 67.520 67.520 66.464 1.056 RESID 39 (V): CB 32.059 32.059 30.869 1.190 RESID 39 (V): H 8.482 8.482 8.549 -0.067 RESID 40 (D): N 120.200 120.200 120.061 0.139 RESID 40 (D): HA 4.449 4.449 4.458 -0.009 RESID 40 (D): CA 58.600 58.600 57.961 0.639 RESID 40 (D): CB 43.300 43.300 41.065 2.235 RESID 40 (D): H 8.851 8.851 8.181 0.670 RESID 41 (D): N 120.967 120.967 120.467 0.500 RESID 41 (D): HA 4.532 4.532 4.447 0.084 RESID 41 (D): CA 57.860 57.860 57.116 0.744 RESID 41 (D): CB 40.560 40.560 41.099 -0.539 RESID 41 (D): H 8.743 8.743 7.878 0.865 RESID 42 (K): N 120.600 120.600 119.344 1.256 RESID 42 (K): HA 3.967 3.967 4.032 -0.065 RESID 42 (K): CA 57.880 57.880 59.400 -1.520 RESID 42 (K): CB 31.440 31.440 32.383 -0.942 RESID 42 (K): H 7.990 7.990 7.585 0.405 RESID 43 (M): N 119.600 119.600 117.466 2.134 RESID 43 (M): HA 3.957 3.957 4.151 -0.194 RESID 43 (M): CA 55.600 55.600 59.542 -3.942 RESID 43 (M): CB 33.950 33.950 32.436 1.514 RESID 43 (M): H 8.844 8.844 8.485 0.359 RESID 44 (H): N 115.981 115.981 118.711 -2.730 RESID 44 (H): HA 4.408 4.408 4.397 0.011 RESID 44 (H): CA 61.250 61.250 61.013 0.237 RESID 44 (H): CB 28.045 28.045 29.923 -1.878 RESID 44 (H): H 8.296 8.296 8.007 0.289 RESID 45 (E): N 122.501 122.501 119.454 3.047 RESID 45 (E): HA 4.034 4.034 4.087 -0.053 RESID 45 (E): CA 59.580 59.580 58.916 0.664 RESID 45 (E): CB 29.533 29.533 29.073 0.460 RESID 45 (E): H 8.399 8.399 8.114 0.285 RESID 46 (F): N 118.451 118.451 120.200 -1.749 RESID 46 (F): HA 4.183 4.183 4.503 -0.320 RESID 46 (F): CA 61.689 61.689 61.088 0.601 RESID 46 (F): CB 38.979 38.979 38.925 0.054 RESID 46 (F): H 8.320 8.320 8.058 0.262 RESID 47 (S): N 114.878 114.878 113.747 1.131 RESID 47 (S): HA 4.111 4.111 4.247 -0.136 RESID 47 (S): CA 60.281 60.281 61.666 -1.385 RESID 47 (S): CB 63.321 63.321 62.708 0.613 RESID 47 (S): H 8.278 8.278 8.199 0.079 RESID 48 (E): N 118.579 118.579 119.175 -0.596 RESID 48 (E): HA 4.059 4.059 4.202 -0.143 RESID 48 (E): CA 58.641 58.641 58.396 0.245 RESID 48 (E): CB 29.720 29.720 30.047 -0.327 RESID 48 (E): H 7.651 7.651 7.616 0.035 RESID 49 (K): N 116.048 116.048 117.697 -1.649 RESID 49 (K): HA 4.211 4.211 4.308 -0.097 RESID 49 (K): CA 57.580 57.580 56.301 1.279 RESID 49 (K): CB 33.450 33.450 33.139 0.311 RESID 49 (K): H 7.281 7.281 7.451 -0.170 RESID 50 (Q): N 117.953 117.953 117.071 0.882 RESID 50 (Q): HA 4.249 4.249 4.107 0.142 RESID 50 (Q): CA 55.610 55.610 55.602 0.008 RESID 50 (Q): CB 30.050 30.050 27.749 2.301 RESID 50 (Q): H 7.930 7.930 8.128 -0.198 RESID 51 (P): HA 4.597 4.597 4.268 0.329 RESID 51 (P): CA 63.600 63.600 65.038 -1.438 RESID 51 (P): CB 32.522 32.522 32.116 0.406 RESID 52 (M): N 115.230 115.230 116.591 -1.361 RESID 52 (M): HA 4.513 4.513 4.608 -0.095 RESID 52 (M): CA 55.505 55.505 54.583 0.922 RESID 52 (M): CB 30.920 30.920 32.951 -2.031 RESID 52 (M): H 8.558 8.558 7.843 0.715 RESID 53 (L): N 120.540 120.540 119.675 0.865 RESID 53 (L): HA 4.252 4.252 4.196 0.056 RESID 53 (L): CA 55.690 55.690 55.530 0.160 RESID 53 (L): CB 42.728 42.728 40.942 1.786 RESID 53 (L): H 7.557 7.557 7.683 -0.126 RESID 54 (D): N 121.294 121.294 119.163 2.131 RESID 54 (D): HA 4.640 4.640 4.745 -0.105 RESID 54 (D): CA 52.280 52.280 53.092 -0.812 RESID 54 (D): CB 41.330 41.330 42.950 -1.619 RESID 54 (D): H 7.941 7.941 7.894 0.047 RESID 55 (V): N 118.701 118.701 125.052 -6.351 RESID 55 (V): HA 4.277 4.277 3.895 0.382 RESID 55 (V): CA 62.510 62.510 66.244 -3.734 RESID 55 (V): CB 29.900 29.900 29.711 0.189 RESID 55 (V): H 8.444 8.444 8.618 -0.174 RESID 56 (P): HA 3.981 3.981 4.140 -0.159 RESID 56 (P): CA 66.840 66.840 66.018 0.822 RESID 56 (P): CB 30.875 30.875 31.165 -0.290 RESID 57 (K): N 114.335 114.335 118.045 -3.710 RESID 57 (K): HA 4.213 4.213 4.054 0.159 RESID 57 (K): CA 60.027 60.027 59.234 0.793 RESID 57 (K): CB 33.700 33.700 32.153 1.547 RESID 57 (K): H 7.224 7.224 7.511 -0.287 RESID 58 (L): N 119.010 119.010 119.893 -0.883 RESID 58 (L): HA 3.714 3.714 3.987 -0.273 RESID 58 (L): CA 57.900 57.900 57.310 0.590 RESID 58 (L): CB 42.966 42.966 41.007 1.959 RESID 58 (L): H 8.369 8.369 7.667 0.702 RESID 59 (A): N 122.559 122.559 122.021 0.538 RESID 59 (A): HA 3.720 3.720 3.855 -0.135 RESID 59 (A): CA 55.510 55.510 55.009 0.501 RESID 59 (A): CB 19.020 19.020 18.231 0.789 RESID 59 (A): H 8.686 8.686 7.492 1.194 RESID 60 (V): N 118.664 118.664 118.990 -0.326 RESID 60 (V): HA 3.251 3.251 3.728 -0.477 RESID 60 (V): CA 67.397 67.397 64.508 2.889 RESID 60 (V): CB 31.340 31.340 31.631 -0.291 RESID 60 (V): H 7.777 7.777 7.508 0.269 RESID 61 (L): N 118.415 118.415 119.261 -0.846 RESID 61 (L): HA 3.553 3.553 3.869 -0.316 RESID 61 (L): CA 58.150 58.150 57.920 0.230 RESID 61 (L): CB 40.340 40.340 41.321 -0.981 RESID 61 (L): H 8.328 8.328 7.838 0.490 RESID 62 (T): N 117.416 117.416 111.637 5.779 RESID 62 (T): HA 4.130 4.130 3.658 0.472 RESID 62 (T): CA 67.220 67.220 65.542 1.678 RESID 62 (T): CB 68.364 68.364 68.439 -0.076 RESID 62 (T): H 7.787 7.787 7.203 0.584 RESID 63 (A): N 124.319 124.319 124.593 -0.274 RESID 63 (A): HA 3.746 3.746 3.991 -0.245 RESID 63 (A): CA 56.243 56.243 54.931 1.312 RESID 63 (A): CB 17.121 17.121 18.013 -0.892 RESID 63 (A): H 8.175 8.175 7.423 0.752 RESID 64 (V): N 116.756 116.756 117.781 -1.025 RESID 64 (V): HA 3.324 3.324 3.734 -0.410 RESID 64 (V): CA 66.543 66.543 65.423 1.120 RESID 64 (V): CB 31.340 31.340 31.829 -0.489 RESID 64 (V): H 8.422 8.422 7.699 0.723 RESID 65 (Q): N 120.091 120.091 119.237 0.854 RESID 65 (Q): HA 4.015 4.015 4.360 -0.345 RESID 65 (Q): CA 59.290 59.290 58.111 1.179 RESID 65 (Q): CB 28.450 28.450 29.046 -0.596 RESID 65 (Q): H 7.924 7.924 7.279 0.645 RESID 66 (I): N 118.358 118.358 121.130 -2.772 RESID 66 (I): HA 3.526 3.526 3.645 -0.119 RESID 66 (I): CA 65.305 65.305 64.879 0.426 RESID 66 (I): H 8.441 8.441 8.635 -0.194 RESID 67 (A): N 121.518 121.518 120.688 0.830 RESID 67 (A): HA 4.025 4.025 4.124 -0.099 RESID 67 (A): CA 55.501 55.501 55.317 0.184 RESID 67 (A): CB 19.668 19.668 18.305 1.363 RESID 67 (A): H 8.947 8.947 7.980 0.967 RESID 68 (S): N 112.523 112.523 114.359 -1.836 RESID 68 (S): HA 4.174 4.174 4.193 -0.019 RESID 68 (S): CA 61.429 61.429 61.741 -0.312 RESID 68 (S): CB 63.011 63.011 63.151 -0.140 RESID 68 (S): H 8.492 8.492 7.731 0.761 RESID 69 (E): N 117.397 117.397 120.650 -3.253 RESID 69 (E): HA 3.998 3.998 4.254 -0.256 RESID 69 (E): CA 59.181 59.181 58.759 0.422 RESID 69 (E): CB 28.760 28.760 29.209 -0.449 RESID 69 (E): H 7.579 7.579 7.963 -0.384 RESID 70 (Y): N 120.853 120.853 117.569 3.284 RESID 70 (Y): HA 4.352 4.352 4.581 -0.229 RESID 70 (Y): CA 60.530 60.530 58.528 2.002 RESID 70 (Y): CB 38.480 38.480 39.179 -0.699 RESID 70 (Y): H 8.635 8.635 7.712 0.923 RESID 71 (L): N 119.400 119.400 122.101 -2.701 RESID 71 (L): HA 3.554 3.554 4.031 -0.477 RESID 71 (L): CA 58.368 58.368 58.123 0.245 RESID 71 (L): CB 40.564 40.564 42.074 -1.510 RESID 71 (L): H 8.836 8.836 8.253 0.583 RESID 72 (K): N 119.127 119.127 115.812 3.315 RESID 72 (K): HA 4.095 4.095 4.478 -0.383 RESID 72 (K): CA 59.780 59.780 58.193 1.587 RESID 72 (K): CB 32.640 32.640 31.979 0.661 RESID 72 (K): H 7.957 7.957 7.681 0.276 RESID 73 (L): N 122.487 122.487 121.037 1.450 RESID 73 (L): HA 4.127 4.127 4.478 -0.351 RESID 73 (L): CA 57.340 57.340 56.759 0.581 RESID 73 (L): CB 41.020 41.020 42.637 -1.617 RESID 73 (L): H 8.033 8.033 7.620 0.413 RESID 74 (K): N 120.309 120.309 118.304 2.005 RESID 74 (K): HA 3.759 3.759 4.009 -0.250 RESID 74 (K): CA 60.700 60.700 59.163 1.536 RESID 74 (K): CB 32.140 32.140 31.971 0.169 RESID 74 (K): H 8.750 8.750 8.040 0.710 RESID 75 (E): N 118.296 118.296 118.370 -0.074 RESID 75 (E): HA 4.098 4.098 4.141 -0.043 RESID 75 (E): CA 59.330 59.330 58.692 0.638 RESID 75 (E): CB 29.500 29.500 29.161 0.339 RESID 75 (E): H 7.274 7.274 7.881 -0.607 RESID 76 (E): N 120.788 120.788 120.115 0.673 RESID 76 (E): HA 4.152 4.152 4.055 0.097 RESID 76 (E): CA 59.082 59.082 59.188 -0.106 RESID 76 (E): CB 29.235 29.235 29.131 0.104 RESID 76 (E): H 7.756 7.756 7.743 0.013 RESID 77 (Y): N 121.399 121.399 119.330 2.069 RESID 77 (Y): HA 4.210 4.210 4.237 -0.027 RESID 77 (Y): CA 61.704 61.704 60.657 1.047 RESID 77 (Y): CB 38.889 38.889 38.221 0.668 RESID 77 (Y): H 9.401 9.401 7.380 2.021 RESID 78 (Q): N 118.068 118.068 117.401 0.667 RESID 78 (Q): HA 3.784 3.784 3.737 0.047 RESID 78 (Q): CA 58.915 58.915 58.227 0.688 RESID 78 (Q): CB 27.880 27.880 28.063 -0.183 RESID 78 (Q): H 8.169 8.169 7.758 0.411 RESID 79 (R): N 118.446 118.446 118.947 -0.501 RESID 79 (R): HA 4.045 4.045 3.939 0.106 RESID 79 (R): CA 59.310 59.310 59.931 -0.621 RESID 79 (R): CB 30.220 30.220 30.222 -0.002 RESID 79 (R): H 7.814 7.814 8.439 -0.625 RESID 80 (L): N 121.039 121.039 114.351 6.688 RESID 80 (L): HA 4.130 4.130 4.458 -0.328 RESID 80 (L): CA 57.689 57.689 57.465 0.224 RESID 80 (L): CB 41.670 41.670 41.772 -0.102 RESID 80 (L): H 7.989 7.989 7.372 0.617 RESID 81 (R): N 117.498 117.498 120.298 -2.800 RESID 81 (R): HA 3.717 3.717 3.972 -0.255 RESID 81 (R): CA 59.030 59.030 59.207 -0.177 RESID 81 (R): CB 29.500 29.500 29.719 -0.219 RESID 81 (R): H 8.241 8.241 7.746 0.495 RESID 82 (E): N 117.300 117.300 117.045 0.255 RESID 82 (E): HA 4.060 4.060 3.976 0.084 RESID 82 (E): CA 58.205 58.205 58.905 -0.700 RESID 82 (E): CB 29.539 29.539 29.097 0.442 RESID 82 (E): H 7.671 7.671 8.423 -0.752 RESID 83 (Q): N 117.205 117.205 117.222 -0.017 RESID 83 (Q): HA 4.192 4.192 4.248 -0.056 RESID 83 (Q): CA 56.940 56.940 57.407 -0.467 RESID 83 (Q): CB 29.110 29.110 29.359 -0.249 RESID 83 (Q): H 7.745 7.745 7.494 0.251 RESID 84 (L): N 120.465 120.465 120.269 0.196 RESID 84 (L): HA 4.301 4.301 4.358 -0.057 RESID 84 (L): CA 55.180 55.180 55.846 -0.666 RESID 84 (L): CB 42.190 42.190 42.508 -0.318 RESID 84 (L): H 7.500 7.500 7.657 -0.157 RESID 85 (K): N 126.524 126.524 119.176 7.348 RESID 85 (K): HA 4.063 4.063 4.413 -0.350 RESID 85 (K): CA 57.499 57.499 55.598 1.901 RESID 85 (K): CB 33.640 33.640 33.748 -0.108 RESID 85 (K): H 7.525 7.525 7.643 -0.118 N HA C CA CB H RESID 9 (K): 1.211 0.229 ----- -0.632 2.427 0.005 RESID 10 (T): 0.257 -0.023 ----- 0.474 0.172 0.463 RESID 11 (R): 0.157 -0.233 ----- 0.445 -0.497 -0.033 RESID 12 (V): 3.559 -0.061 ----- 0.827 -0.783 -0.265 RESID 13 (S): -0.922 0.135 ----- -0.232 -0.472 0.062 RESID 14 (V): -1.742 -0.227 ----- -3.175 0.528 0.071 RESID 15 (R): -0.956 0.594 ----- -0.616 0.772 -0.039 RESID 16 (I): -0.143 -0.104 ----- 0.413 0.524 0.518 RESID 17 (Y): 8.463 -0.242 ----- -0.046 2.332 0.798 RESID 18 (G): -2.125 ----- ----- 0.609 ----- 0.073 RESID 19 (Q): -2.397 0.081 ----- -1.422 1.871 -0.204 RESID 20 (D): 2.608 0.154 ----- 1.559 -0.229 -0.168 RESID 21 (Y): 0.492 -0.330 ----- 1.774 0.687 0.410 RESID 22 (T): -2.160 -0.750 ----- 1.326 -0.140 0.308 RESID 23 (I): 5.504 -0.478 ----- 0.384 -3.806 -0.047 RESID 24 (V): 6.364 0.590 ----- -2.279 2.513 -0.149 RESID 25 (G): -2.661 ----- ----- 1.628 ----- 0.044 RESID 26 (A): -3.725 0.313 ----- -1.639 0.435 0.375 RESID 27 (E): -1.687 0.111 ----- -2.458 0.963 -0.609 RESID 28 (S): 4.764 -0.073 ----- -0.562 ----- 0.919 RESID 29 (P): ----- -0.241 ----- 0.631 -0.191 ----- RESID 30 (A): -0.142 -0.364 ----- 2.099 -0.126 -0.290 RESID 31 (H): -0.420 -0.165 ----- 0.153 -0.567 0.302 RESID 32 (I): 0.847 -0.565 ----- 0.491 -1.117 0.381 RESID 33 (R): -2.556 -0.242 ----- 1.405 -0.220 0.503 RESID 34 (L): 4.110 0.010 ----- 0.102 0.109 -0.012 RESID 35 (V): 2.660 -0.466 ----- -0.106 0.239 0.682 RESID 36 (A): -1.077 -0.285 ----- 0.185 0.416 1.294 RESID 37 (A): -1.196 0.204 ----- 0.189 -0.576 -0.054 RESID 38 (F): 0.586 0.160 ----- 1.000 -0.061 -0.023 RESID 39 (V): 0.941 -0.153 ----- 1.056 1.190 -0.067 RESID 40 (D): 0.139 -0.009 ----- 0.639 2.235 0.670 RESID 41 (D): 0.500 0.084 ----- 0.744 -0.539 0.865 RESID 42 (K): 1.256 -0.065 ----- -1.520 -0.942 0.405 RESID 43 (M): 2.134 -0.194 ----- -3.942 1.514 0.359 RESID 44 (H): -2.730 0.011 ----- 0.237 -1.878 0.289 RESID 45 (E): 3.047 -0.053 ----- 0.664 0.460 0.285 RESID 46 (F): -1.749 -0.320 ----- 0.601 0.054 0.262 RESID 47 (S): 1.131 -0.136 ----- -1.385 0.613 0.079 RESID 48 (E): -0.596 -0.143 ----- 0.245 -0.327 0.035 RESID 49 (K): -1.649 -0.097 ----- 1.279 0.311 -0.170 RESID 50 (Q): 0.882 0.142 ----- 0.008 2.301 -0.198 RESID 51 (P): ----- 0.329 ----- -1.438 0.406 ----- RESID 52 (M): -1.361 -0.095 ----- 0.922 -2.031 0.715 RESID 53 (L): 0.865 0.056 ----- 0.160 1.786 -0.126 RESID 54 (D): 2.131 -0.105 ----- -0.812 -1.619 0.047 RESID 55 (V): -6.351 0.382 ----- -3.734 0.189 -0.174 RESID 56 (P): ----- -0.159 ----- 0.822 -0.290 ----- RESID 57 (K): -3.710 0.159 ----- 0.793 1.547 -0.287 RESID 58 (L): -0.883 -0.273 ----- 0.590 1.959 0.702 RESID 59 (A): 0.538 -0.135 ----- 0.501 0.789 1.194 RESID 60 (V): -0.326 -0.477 ----- 2.889 -0.291 0.269 RESID 61 (L): -0.846 -0.316 ----- 0.230 -0.981 0.490 RESID 62 (T): 5.779 0.472 ----- 1.678 -0.076 0.584 RESID 63 (A): -0.274 -0.245 ----- 1.312 -0.892 0.752 RESID 64 (V): -1.025 -0.410 ----- 1.120 -0.489 0.723 RESID 65 (Q): 0.854 -0.345 ----- 1.179 -0.596 0.645 RESID 66 (I): -2.772 -0.119 ----- 0.426 ----- -0.194 RESID 67 (A): 0.830 -0.099 ----- 0.184 1.363 0.967 RESID 68 (S): -1.836 -0.019 ----- -0.312 -0.140 0.761 RESID 69 (E): -3.253 -0.256 ----- 0.422 -0.449 -0.384 RESID 70 (Y): 3.284 -0.229 ----- 2.002 -0.699 0.923 RESID 71 (L): -2.701 -0.477 ----- 0.245 -1.510 0.583 RESID 72 (K): 3.315 -0.383 ----- 1.587 0.661 0.276 RESID 73 (L): 1.450 -0.351 ----- 0.581 -1.617 0.413 RESID 74 (K): 2.005 -0.250 ----- 1.536 0.169 0.710 RESID 75 (E): -0.074 -0.043 ----- 0.638 0.339 -0.607 RESID 76 (E): 0.673 0.097 ----- -0.106 0.104 0.013 RESID 77 (Y): 2.069 -0.027 ----- 1.047 0.668 2.021 RESID 78 (Q): 0.667 0.047 ----- 0.688 -0.183 0.411 RESID 79 (R): -0.501 0.106 ----- -0.621 -0.002 -0.625 RESID 80 (L): 6.688 -0.328 ----- 0.224 -0.102 0.617 RESID 81 (R): -2.800 -0.255 ----- -0.177 -0.219 0.495 RESID 82 (E): 0.255 0.084 ----- -0.700 0.442 -0.752 RESID 83 (Q): -0.017 -0.056 ----- -0.467 -0.249 0.251 RESID 84 (L): 0.196 -0.057 ----- -0.666 -0.318 -0.157 RESID 85 (K): 7.348 -0.350 ----- 1.901 -0.108 -0.118 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 74 Average Difference: -0.422 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 80 Average Difference: 0.092 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 78 Average Difference: -0.217 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 74 Average Difference: -0.099 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 74 Average Difference: -0.260 +/- 0.484 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.637 -0.241 RESID 8 (P): CA 63.046 63.046 62.162 0.884 RESID 8 (P): CB 32.151 32.151 32.723 -0.572 RESID 9 (K): N 121.282 121.282 120.502 0.780 RESID 9 (K): HA 4.373 4.373 4.202 0.171 RESID 9 (K): CA 56.140 56.140 56.940 -0.799 RESID 9 (K): CB 33.680 33.680 32.293 1.387 RESID 9 (K): H 8.363 8.363 8.357 0.006 RESID 10 (T): N 117.787 117.787 118.225 -0.438 RESID 10 (T): HA 4.357 4.357 4.586 -0.229 RESID 10 (T): CA 61.620 61.620 60.209 1.411 RESID 10 (T): CB 70.393 70.393 69.869 0.524 RESID 10 (T): H 8.675 8.675 8.516 0.159 RESID 11 (R): N 123.980 123.980 124.133 -0.153 RESID 11 (R): HA 5.043 5.043 5.388 -0.345 RESID 11 (R): CA 55.142 55.142 54.598 0.544 RESID 11 (R): CB 32.130 32.130 32.256 -0.126 RESID 11 (R): H 8.322 8.322 8.485 -0.163 RESID 12 (V): N 124.311 124.311 123.390 0.921 RESID 12 (V): HA 4.410 4.410 4.485 -0.075 RESID 12 (V): CA 60.866 60.866 59.647 1.219 RESID 12 (V): CB 35.447 35.447 36.054 -0.608 RESID 12 (V): H 8.853 8.853 9.064 -0.211 RESID 13 (S): N 122.286 122.286 121.728 0.558 RESID 13 (S): HA 5.435 5.435 5.565 -0.130 RESID 13 (S): CA 57.199 57.199 56.596 0.603 RESID 13 (S): CB 63.535 63.535 64.057 -0.522 RESID 13 (S): H 8.581 8.581 8.391 0.190 RESID 14 (V): N 119.340 119.340 119.807 -0.467 RESID 14 (V): HA 4.491 4.491 4.592 -0.101 RESID 14 (V): CA 56.271 56.271 59.045 -2.774 RESID 14 (V): CB 35.709 35.709 35.209 0.500 RESID 14 (V): H 9.154 9.154 9.165 -0.011 RESID 15 (R): N 123.689 123.689 122.732 0.957 RESID 15 (R): HA 5.333 5.333 5.119 0.214 RESID 15 (R): CA 54.830 54.830 55.081 -0.251 RESID 15 (R): CB 31.780 31.780 31.436 0.345 RESID 15 (R): H 8.467 8.467 8.491 -0.024 RESID 16 (I): N 125.117 125.117 126.283 -1.166 RESID 16 (I): HA 4.189 4.189 4.527 -0.338 RESID 16 (I): CA 61.240 61.240 60.910 0.330 RESID 16 (I): CB 41.680 41.680 40.403 1.277 RESID 16 (I): H 9.174 9.174 9.302 -0.128 RESID 17 (Y): N 137.064 137.064 129.973 7.091 RESID 17 (Y): HA 3.836 3.836 4.137 -0.301 RESID 17 (Y): CA 59.876 59.876 59.682 0.194 RESID 17 (Y): CB 39.379 39.379 36.780 2.599 RESID 17 (Y): H 10.623 10.623 10.120 0.503 RESID 18 (G): N 102.991 102.991 105.055 -2.064 RESID 18 (G): CA 45.674 45.674 45.047 0.627 RESID 18 (G): H 8.604 8.604 8.772 -0.168 RESID 19 (Q): N 119.104 119.104 121.107 -2.003 RESID 19 (Q): HA 4.566 4.566 4.657 -0.091 RESID 19 (Q): CA 53.719 53.719 54.339 -0.620 RESID 19 (Q): CB 32.230 32.230 30.984 1.246 RESID 19 (Q): H 7.724 7.724 7.945 -0.221 RESID 20 (D): N 121.913 121.913 120.997 0.916 RESID 20 (D): HA 5.340 5.340 5.423 -0.083 RESID 20 (D): CA 54.370 54.370 53.169 1.200 RESID 20 (D): CB 42.600 42.600 41.962 0.638 RESID 20 (D): H 8.217 8.217 8.388 -0.171 RESID 21 (Y): N 120.801 120.801 120.560 0.241 RESID 21 (Y): HA 4.538 4.538 4.764 -0.226 RESID 21 (Y): CA 57.640 57.640 57.387 0.253 RESID 21 (Y): CB 42.201 42.201 43.401 -1.200 RESID 21 (Y): H 9.330 9.330 9.096 0.234 RESID 22 (T): N 118.813 118.813 116.649 2.164 RESID 22 (T): HA 4.390 4.390 5.454 -1.064 RESID 22 (T): CA 63.230 63.230 60.475 2.755 RESID 22 (T): CB 69.380 69.380 69.709 -0.329 RESID 22 (T): H 8.888 8.888 8.435 0.452 RESID 23 (I): N 129.291 129.291 120.818 8.473 RESID 23 (I): HA 4.268 4.268 4.713 -0.445 RESID 23 (I): CA 59.121 59.121 58.956 0.165 RESID 23 (I): CB 37.060 37.060 41.792 -4.732 RESID 23 (I): H 9.212 9.212 9.261 -0.049 RESID 24 (V): N 127.112 127.112 121.978 5.134 RESID 24 (V): HA 5.073 5.073 4.725 0.348 RESID 24 (V): CA 60.246 60.246 62.222 -1.976 RESID 24 (V): CB 33.415 33.415 31.066 2.349 RESID 24 (V): H 8.345 8.345 8.589 -0.244 RESID 25 (G): N 113.745 113.745 116.233 -2.488 RESID 25 (G): CA 45.920 45.920 44.474 1.446 RESID 25 (G): H 8.540 8.540 8.329 0.211 RESID 26 (A): N 123.321 123.321 127.248 -3.927 RESID 26 (A): HA 4.644 4.644 4.503 0.141 RESID 26 (A): CA 51.639 51.639 53.525 -1.886 RESID 26 (A): CB 19.725 19.725 19.059 0.666 RESID 26 (A): H 8.593 8.593 8.106 0.487 RESID 27 (E): N 118.135 118.135 119.893 -1.758 RESID 27 (E): HA 4.302 4.302 4.584 -0.282 RESID 27 (E): CA 55.670 55.670 56.963 -1.293 RESID 27 (E): CB 30.724 30.724 30.223 0.501 RESID 27 (E): H 8.120 8.120 8.372 -0.252 RESID 28 (S): N 115.651 115.651 112.353 3.298 RESID 28 (S): HA 4.700 4.700 4.745 -0.045 RESID 28 (S): CA 56.044 56.044 57.003 -0.959 RESID 28 (S): H 8.723 8.723 7.797 0.926 RESID 29 (P): HA 4.111 4.111 4.325 -0.214 RESID 29 (P): CA 65.792 65.792 65.208 0.584 RESID 29 (P): CB 31.750 31.750 32.078 -0.328 RESID 30 (A): N 117.252 117.252 117.145 0.107 RESID 30 (A): HA 4.028 4.028 4.332 -0.304 RESID 30 (A): CA 55.258 55.258 53.290 1.968 RESID 30 (A): CB 18.240 18.240 17.909 0.331 RESID 30 (A): H 7.994 7.994 8.237 -0.243 RESID 31 (H): N 119.161 119.161 117.166 1.995 RESID 31 (H): HA 4.278 4.278 4.659 -0.381 RESID 31 (H): CA 59.697 59.697 57.266 2.431 RESID 31 (H): CB 30.320 30.320 32.144 -1.823 RESID 31 (H): H 7.902 7.902 7.718 0.184 RESID 32 (I): N 118.000 118.000 116.740 1.260 RESID 32 (I): HA 3.478 3.478 4.180 -0.702 RESID 32 (I): CA 63.480 63.480 62.074 1.406 RESID 32 (I): CB 36.290 36.290 37.573 -1.283 RESID 32 (I): H 8.092 8.092 7.836 0.256 RESID 33 (R): N 118.612 118.612 121.063 -2.451 RESID 33 (R): HA 3.911 3.911 4.146 -0.235 RESID 33 (R): CA 60.741 60.741 59.538 1.203 RESID 33 (R): CB 29.839 29.839 30.335 -0.496 RESID 33 (R): H 8.436 8.436 7.707 0.729 RESID 34 (L): N 122.935 122.935 115.895 7.040 RESID 34 (L): HA 4.154 4.154 4.362 -0.208 RESID 34 (L): CA 57.400 57.400 57.411 -0.011 RESID 34 (L): CB 41.998 41.998 41.201 0.797 RESID 34 (L): H 7.565 7.565 7.663 -0.098 RESID 35 (V): N 121.579 121.579 120.807 0.772 RESID 35 (V): HA 3.333 3.333 3.642 -0.309 RESID 35 (V): CA 66.440 66.440 66.891 -0.451 RESID 35 (V): CB 31.149 31.149 30.850 0.299 RESID 35 (V): H 8.414 8.414 7.755 0.659 RESID 36 (A): N 121.368 121.368 121.835 -0.467 RESID 36 (A): HA 3.794 3.794 4.003 -0.209 RESID 36 (A): CA 55.555 55.555 55.350 0.205 RESID 36 (A): CB 18.310 18.310 17.870 0.440 RESID 36 (A): H 8.791 8.791 7.808 0.983 RESID 37 (A): N 119.373 119.373 121.126 -1.753 RESID 37 (A): HA 4.305 4.305 4.003 0.302 RESID 37 (A): CA 54.825 54.825 54.871 -0.046 RESID 37 (A): CB 18.020 18.020 18.454 -0.434 RESID 37 (A): H 7.648 7.648 8.016 -0.368 RESID 38 (F): N 120.906 120.906 119.821 1.085 RESID 38 (F): HA 4.449 4.449 4.178 0.271 RESID 38 (F): CA 61.148 61.148 61.957 -0.809 RESID 38 (F): CB 39.350 39.350 39.524 -0.174 RESID 38 (F): H 7.923 7.923 7.863 0.060 RESID 39 (V): N 119.731 119.731 118.690 1.041 RESID 39 (V): HA 3.219 3.219 3.735 -0.516 RESID 39 (V): CA 67.520 67.520 66.432 1.088 RESID 39 (V): CB 32.059 32.059 30.761 1.298 RESID 39 (V): H 8.482 8.482 8.352 0.130 RESID 40 (D): N 120.200 120.200 120.832 -0.632 RESID 40 (D): HA 4.449 4.449 4.273 0.176 RESID 40 (D): CA 58.600 58.600 58.355 0.245 RESID 40 (D): CB 43.300 43.300 40.853 2.447 RESID 40 (D): H 8.851 8.851 8.578 0.273 RESID 41 (D): N 120.967 120.967 120.284 0.683 RESID 41 (D): HA 4.532 4.532 4.321 0.211 RESID 41 (D): CA 57.860 57.860 57.401 0.459 RESID 41 (D): CB 40.560 40.560 40.745 -0.185 RESID 41 (D): H 8.743 8.743 7.971 0.772 RESID 42 (K): N 120.600 120.600 120.296 0.304 RESID 42 (K): HA 3.967 3.967 4.334 -0.367 RESID 42 (K): CA 57.880 57.880 59.144 -1.264 RESID 42 (K): CB 31.440 31.440 32.531 -1.091 RESID 42 (K): H 7.990 7.990 7.462 0.528 RESID 43 (M): N 119.600 119.600 117.820 1.780 RESID 43 (M): HA 3.957 3.957 4.288 -0.331 RESID 43 (M): CA 55.600 55.600 59.866 -4.266 RESID 43 (M): CB 33.950 33.950 32.944 1.006 RESID 43 (M): H 8.844 8.844 8.620 0.224 RESID 44 (H): N 115.981 115.981 119.151 -3.170 RESID 44 (H): HA 4.408 4.408 4.658 -0.250 RESID 44 (H): CA 61.250 61.250 59.090 2.160 RESID 44 (H): CB 28.045 28.045 29.865 -1.820 RESID 44 (H): H 8.296 8.296 8.258 0.038 RESID 45 (E): N 122.501 122.501 120.244 2.257 RESID 45 (E): HA 4.034 4.034 3.935 0.099 RESID 45 (E): CA 59.580 59.580 59.034 0.546 RESID 45 (E): CB 29.533 29.533 29.114 0.419 RESID 45 (E): H 8.399 8.399 8.347 0.052 RESID 46 (F): N 118.451 118.451 118.640 -0.189 RESID 46 (F): HA 4.183 4.183 4.682 -0.499 RESID 46 (F): CA 61.689 61.689 58.659 3.030 RESID 46 (F): CB 38.979 38.979 39.093 -0.114 RESID 46 (F): H 8.320 8.320 8.080 0.240 RESID 47 (S): N 114.878 114.878 115.046 -0.168 RESID 47 (S): HA 4.111 4.111 4.296 -0.185 RESID 47 (S): CA 60.281 60.281 60.684 -0.403 RESID 47 (S): CB 63.321 63.321 62.826 0.495 RESID 47 (S): H 8.278 8.278 7.598 0.680 RESID 48 (E): N 118.579 118.579 117.982 0.597 RESID 48 (E): HA 4.059 4.059 4.236 -0.177 RESID 48 (E): CA 58.641 58.641 58.027 0.614 RESID 48 (E): CB 29.720 29.720 29.503 0.217 RESID 48 (E): H 7.651 7.651 7.673 -0.022 RESID 49 (K): N 116.048 116.048 119.131 -3.083 RESID 49 (K): HA 4.211 4.211 4.216 -0.005 RESID 49 (K): CA 57.580 57.580 56.661 0.919 RESID 49 (K): CB 33.450 33.450 32.957 0.493 RESID 49 (K): H 7.281 7.281 7.605 -0.324 RESID 50 (Q): N 117.953 117.953 116.210 1.743 RESID 50 (Q): HA 4.249 4.249 4.175 0.074 RESID 50 (Q): CA 55.610 55.610 55.889 -0.279 RESID 50 (Q): CB 30.050 30.050 27.086 2.964 RESID 50 (Q): H 7.930 7.930 8.023 -0.093 RESID 51 (P): HA 4.597 4.597 4.296 0.301 RESID 51 (P): CA 63.600 63.600 64.880 -1.280 RESID 51 (P): CB 32.522 32.522 32.127 0.395 RESID 52 (M): N 115.230 115.230 115.145 0.085 RESID 52 (M): HA 4.513 4.513 4.611 -0.098 RESID 52 (M): CA 55.505 55.505 54.563 0.942 RESID 52 (M): CB 30.920 30.920 33.153 -2.233 RESID 52 (M): H 8.558 8.558 8.077 0.481 RESID 53 (L): N 120.540 120.540 119.325 1.215 RESID 53 (L): HA 4.252 4.252 4.179 0.073 RESID 53 (L): CA 55.690 55.690 55.464 0.226 RESID 53 (L): CB 42.728 42.728 40.317 2.411 RESID 53 (L): H 7.557 7.557 7.653 -0.096 RESID 54 (D): N 121.294 121.294 119.904 1.390 RESID 54 (D): HA 4.640 4.640 4.654 -0.014 RESID 54 (D): CA 52.280 52.280 53.463 -1.183 RESID 54 (D): CB 41.330 41.330 43.343 -2.013 RESID 54 (D): H 7.941 7.941 8.100 -0.159 RESID 55 (V): N 118.701 118.701 123.656 -4.955 RESID 55 (V): HA 4.277 4.277 3.901 0.376 RESID 55 (V): CA 62.510 62.510 67.055 -4.545 RESID 55 (V): CB 29.900 29.900 29.413 0.487 RESID 55 (V): H 8.444 8.444 8.525 -0.081 RESID 56 (P): HA 3.981 3.981 4.303 -0.322 RESID 56 (P): CA 66.840 66.840 65.958 0.882 RESID 56 (P): CB 30.875 30.875 30.835 0.040 RESID 57 (K): N 114.335 114.335 116.279 -1.944 RESID 57 (K): HA 4.213 4.213 4.208 0.005 RESID 57 (K): CA 60.027 60.027 58.423 1.604 RESID 57 (K): CB 33.700 33.700 31.549 2.151 RESID 57 (K): H 7.224 7.224 8.561 -1.337 RESID 58 (L): N 119.010 119.010 121.380 -2.370 RESID 58 (L): HA 3.714 3.714 4.218 -0.504 RESID 58 (L): CA 57.900 57.900 57.154 0.746 RESID 58 (L): CB 42.966 42.966 41.236 1.730 RESID 58 (L): H 8.369 8.369 7.648 0.721 RESID 59 (A): N 122.559 122.559 122.900 -0.341 RESID 59 (A): HA 3.720 3.720 4.129 -0.409 RESID 59 (A): CA 55.510 55.510 55.010 0.500 RESID 59 (A): CB 19.020 19.020 18.346 0.674 RESID 59 (A): H 8.686 8.686 8.365 0.321 RESID 60 (V): N 118.664 118.664 118.620 0.044 RESID 60 (V): HA 3.251 3.251 3.834 -0.583 RESID 60 (V): CA 67.397 67.397 65.213 2.184 RESID 60 (V): CB 31.340 31.340 31.317 0.023 RESID 60 (V): H 7.777 7.777 7.828 -0.051 RESID 61 (L): N 118.415 118.415 120.615 -2.200 RESID 61 (L): HA 3.553 3.553 4.009 -0.456 RESID 61 (L): CA 58.150 58.150 58.214 -0.064 RESID 61 (L): CB 40.340 40.340 41.622 -1.282 RESID 61 (L): H 8.328 8.328 7.397 0.931 RESID 62 (T): N 117.416 117.416 112.076 5.340 RESID 62 (T): HA 4.130 4.130 4.050 0.080 RESID 62 (T): CA 67.220 67.220 64.944 2.276 RESID 62 (T): CB 68.364 68.364 67.935 0.429 RESID 62 (T): H 7.787 7.787 7.678 0.109 RESID 63 (A): N 124.319 124.319 124.979 -0.660 RESID 63 (A): HA 3.746 3.746 4.103 -0.357 RESID 63 (A): CA 56.243 56.243 55.256 0.987 RESID 63 (A): CB 17.121 17.121 17.868 -0.747 RESID 63 (A): H 8.175 8.175 7.680 0.495 RESID 64 (V): N 116.756 116.756 118.104 -1.348 RESID 64 (V): HA 3.324 3.324 3.600 -0.276 RESID 64 (V): CA 66.543 66.543 65.433 1.110 RESID 64 (V): CB 31.340 31.340 31.787 -0.447 RESID 64 (V): H 8.422 8.422 7.615 0.807 RESID 65 (Q): N 120.091 120.091 120.237 -0.146 RESID 65 (Q): HA 4.015 4.015 3.965 0.050 RESID 65 (Q): CA 59.290 59.290 59.335 -0.045 RESID 65 (Q): CB 28.450 28.450 28.619 -0.169 RESID 65 (Q): H 7.924 7.924 7.400 0.524 RESID 66 (I): N 118.358 118.358 120.416 -2.058 RESID 66 (I): HA 3.526 3.526 3.660 -0.134 RESID 66 (I): CA 65.305 65.305 65.197 0.108 RESID 66 (I): H 8.441 8.441 8.537 -0.096 RESID 67 (A): N 121.518 121.518 121.606 -0.088 RESID 67 (A): HA 4.025 4.025 4.050 -0.025 RESID 67 (A): CA 55.501 55.501 55.578 -0.077 RESID 67 (A): CB 19.668 19.668 18.099 1.569 RESID 67 (A): H 8.947 8.947 7.722 1.225 RESID 68 (S): N 112.523 112.523 114.536 -2.013 RESID 68 (S): HA 4.174 4.174 4.109 0.065 RESID 68 (S): CA 61.429 61.429 62.633 -1.204 RESID 68 (S): CB 63.011 63.011 62.815 0.197 RESID 68 (S): H 8.492 8.492 7.843 0.649 RESID 69 (E): N 117.397 117.397 121.628 -4.231 RESID 69 (E): HA 3.998 3.998 4.026 -0.028 RESID 69 (E): CA 59.181 59.181 59.540 -0.359 RESID 69 (E): CB 28.760 28.760 29.503 -0.743 RESID 69 (E): H 7.579 7.579 8.309 -0.730 RESID 70 (Y): N 120.853 120.853 119.625 1.228 RESID 70 (Y): HA 4.352 4.352 4.439 -0.087 RESID 70 (Y): CA 60.530 60.530 61.105 -0.575 RESID 70 (Y): CB 38.480 38.480 38.443 0.037 RESID 70 (Y): H 8.635 8.635 7.683 0.952 RESID 71 (L): N 119.400 119.400 120.347 -0.947 RESID 71 (L): HA 3.554 3.554 3.903 -0.349 RESID 71 (L): CA 58.368 58.368 58.212 0.157 RESID 71 (L): CB 40.564 40.564 41.874 -1.310 RESID 71 (L): H 8.836 8.836 8.480 0.356 RESID 72 (K): N 119.127 119.127 117.838 1.289 RESID 72 (K): HA 4.095 4.095 4.110 -0.015 RESID 72 (K): CA 59.780 59.780 58.803 0.977 RESID 72 (K): CB 32.640 32.640 32.205 0.435 RESID 72 (K): H 7.957 7.957 7.800 0.157 RESID 73 (L): N 122.487 122.487 121.818 0.669 RESID 73 (L): HA 4.127 4.127 4.385 -0.258 RESID 73 (L): CA 57.340 57.340 57.304 0.036 RESID 73 (L): CB 41.020 41.020 42.679 -1.659 RESID 73 (L): H 8.033 8.033 7.728 0.305 RESID 74 (K): N 120.309 120.309 118.219 2.090 RESID 74 (K): HA 3.759 3.759 4.165 -0.406 RESID 74 (K): CA 60.700 60.700 59.110 1.590 RESID 74 (K): CB 32.140 32.140 31.903 0.237 RESID 74 (K): H 8.750 8.750 7.867 0.883 RESID 75 (E): N 118.296 118.296 120.466 -2.170 RESID 75 (E): HA 4.098 4.098 4.081 0.017 RESID 75 (E): CA 59.330 59.330 59.236 0.094 RESID 75 (E): CB 29.500 29.500 29.294 0.206 RESID 75 (E): H 7.274 7.274 7.850 -0.576 RESID 76 (E): N 120.788 120.788 118.436 2.352 RESID 76 (E): HA 4.152 4.152 4.073 0.079 RESID 76 (E): CA 59.082 59.082 58.887 0.195 RESID 76 (E): CB 29.235 29.235 28.858 0.377 RESID 76 (E): H 7.756 7.756 8.000 -0.244 RESID 77 (Y): N 121.399 121.399 122.686 -1.287 RESID 77 (Y): HA 4.210 4.210 4.039 0.171 RESID 77 (Y): CA 61.704 61.704 60.436 1.268 RESID 77 (Y): CB 38.889 38.889 38.219 0.670 RESID 77 (Y): H 9.401 9.401 7.570 1.831 RESID 78 (Q): N 118.068 118.068 116.982 1.086 RESID 78 (Q): HA 3.784 3.784 3.648 0.136 RESID 78 (Q): CA 58.915 58.915 58.105 0.810 RESID 78 (Q): CB 27.880 27.880 28.122 -0.242 RESID 78 (Q): H 8.169 8.169 7.761 0.408 RESID 79 (R): N 118.446 118.446 121.819 -3.373 RESID 79 (R): HA 4.045 4.045 4.407 -0.362 RESID 79 (R): CA 59.310 59.310 59.094 0.216 RESID 79 (R): CB 30.220 30.220 30.329 -0.109 RESID 79 (R): H 7.814 7.814 7.530 0.284 RESID 80 (L): N 121.039 121.039 116.756 4.283 RESID 80 (L): HA 4.130 4.130 4.239 -0.109 RESID 80 (L): CA 57.689 57.689 57.831 -0.142 RESID 80 (L): CB 41.670 41.670 41.544 0.126 RESID 80 (L): H 7.989 7.989 8.235 -0.246 RESID 81 (R): N 117.498 117.498 119.211 -1.713 RESID 81 (R): HA 3.717 3.717 4.066 -0.349 RESID 81 (R): CA 59.030 59.030 59.117 -0.088 RESID 81 (R): CB 29.500 29.500 30.006 -0.506 RESID 81 (R): H 8.241 8.241 7.582 0.659 RESID 82 (E): N 117.300 117.300 119.844 -2.544 RESID 82 (E): HA 4.060 4.060 4.046 0.014 RESID 82 (E): CA 58.205 58.205 59.039 -0.834 RESID 82 (E): CB 29.539 29.539 28.635 0.904 RESID 82 (E): H 7.671 7.671 8.411 -0.740 RESID 83 (Q): N 117.205 117.205 118.652 -1.447 RESID 83 (Q): HA 4.192 4.192 4.146 0.046 RESID 83 (Q): CA 56.940 56.940 57.965 -1.025 RESID 83 (Q): CB 29.110 29.110 28.795 0.315 RESID 83 (Q): H 7.745 7.745 7.564 0.181 RESID 84 (L): N 120.465 120.465 118.385 2.080 RESID 84 (L): HA 4.301 4.301 4.338 -0.037 RESID 84 (L): CA 55.180 55.180 55.963 -0.783 RESID 84 (L): CB 42.190 42.190 42.133 0.056 RESID 84 (L): H 7.500 7.500 7.569 -0.069 RESID 85 (K): N 126.524 126.524 118.456 8.068 RESID 85 (K): HA 4.063 4.063 4.268 -0.205 RESID 85 (K): CA 57.499 57.499 57.367 0.132 RESID 85 (K): CB 33.640 33.640 34.218 -0.578 RESID 85 (K): H 7.525 7.525 7.542 -0.017 N HA C CA CB H RESID 9 (K): 0.780 0.171 ----- -0.799 1.387 0.006 RESID 10 (T): -0.438 -0.229 ----- 1.411 0.524 0.159 RESID 11 (R): -0.153 -0.345 ----- 0.544 -0.126 -0.163 RESID 12 (V): 0.921 -0.075 ----- 1.219 -0.608 -0.211 RESID 13 (S): 0.558 -0.130 ----- 0.603 -0.522 0.190 RESID 14 (V): -0.467 -0.101 ----- -2.774 0.500 -0.011 RESID 15 (R): 0.957 0.214 ----- -0.251 0.345 -0.024 RESID 16 (I): -1.166 -0.338 ----- 0.330 1.277 -0.128 RESID 17 (Y): 7.091 -0.301 ----- 0.194 2.599 0.503 RESID 18 (G): -2.064 ----- ----- 0.627 ----- -0.168 RESID 19 (Q): -2.003 -0.091 ----- -0.620 1.246 -0.221 RESID 20 (D): 0.916 -0.083 ----- 1.200 0.638 -0.171 RESID 21 (Y): 0.241 -0.226 ----- 0.253 -1.200 0.234 RESID 22 (T): 2.164 -1.064 ----- 2.755 -0.329 0.452 RESID 23 (I): 8.473 -0.445 ----- 0.165 -4.732 -0.049 RESID 24 (V): 5.134 0.348 ----- -1.976 2.349 -0.244 RESID 25 (G): -2.488 ----- ----- 1.446 ----- 0.211 RESID 26 (A): -3.927 0.141 ----- -1.886 0.666 0.487 RESID 27 (E): -1.758 -0.282 ----- -1.293 0.501 -0.252 RESID 28 (S): 3.298 -0.045 ----- -0.959 ----- 0.926 RESID 29 (P): ----- -0.214 ----- 0.584 -0.328 ----- RESID 30 (A): 0.107 -0.304 ----- 1.968 0.331 -0.243 RESID 31 (H): 1.995 -0.381 ----- 2.431 -1.823 0.184 RESID 32 (I): 1.260 -0.702 ----- 1.406 -1.283 0.256 RESID 33 (R): -2.451 -0.235 ----- 1.203 -0.496 0.729 RESID 34 (L): 7.040 -0.208 ----- -0.011 0.797 -0.098 RESID 35 (V): 0.772 -0.309 ----- -0.451 0.299 0.659 RESID 36 (A): -0.467 -0.209 ----- 0.205 0.440 0.983 RESID 37 (A): -1.753 0.302 ----- -0.046 -0.434 -0.368 RESID 38 (F): 1.085 0.271 ----- -0.809 -0.174 0.060 RESID 39 (V): 1.041 -0.516 ----- 1.088 1.298 0.130 RESID 40 (D): -0.632 0.176 ----- 0.245 2.447 0.273 RESID 41 (D): 0.683 0.211 ----- 0.459 -0.185 0.772 RESID 42 (K): 0.304 -0.367 ----- -1.264 -1.091 0.528 RESID 43 (M): 1.780 -0.331 ----- -4.266 1.006 0.224 RESID 44 (H): -3.170 -0.250 ----- 2.160 -1.820 0.038 RESID 45 (E): 2.257 0.099 ----- 0.546 0.419 0.052 RESID 46 (F): -0.189 -0.499 ----- 3.030 -0.114 0.240 RESID 47 (S): -0.168 -0.185 ----- -0.403 0.495 0.680 RESID 48 (E): 0.597 -0.177 ----- 0.614 0.217 -0.022 RESID 49 (K): -3.083 -0.005 ----- 0.919 0.493 -0.324 RESID 50 (Q): 1.743 0.074 ----- -0.279 2.964 -0.093 RESID 51 (P): ----- 0.301 ----- -1.280 0.395 ----- RESID 52 (M): 0.085 -0.098 ----- 0.942 -2.233 0.481 RESID 53 (L): 1.215 0.073 ----- 0.226 2.411 -0.096 RESID 54 (D): 1.390 -0.014 ----- -1.183 -2.013 -0.159 RESID 55 (V): -4.955 0.376 ----- -4.545 0.487 -0.081 RESID 56 (P): ----- -0.322 ----- 0.882 0.040 ----- RESID 57 (K): -1.944 0.005 ----- 1.604 2.151 -1.337 RESID 58 (L): -2.370 -0.504 ----- 0.746 1.730 0.721 RESID 59 (A): -0.341 -0.409 ----- 0.500 0.674 0.321 RESID 60 (V): 0.044 -0.583 ----- 2.184 0.023 -0.051 RESID 61 (L): -2.200 -0.456 ----- -0.064 -1.282 0.931 RESID 62 (T): 5.340 0.080 ----- 2.276 0.429 0.109 RESID 63 (A): -0.660 -0.357 ----- 0.987 -0.747 0.495 RESID 64 (V): -1.348 -0.276 ----- 1.110 -0.447 0.807 RESID 65 (Q): -0.146 0.050 ----- -0.045 -0.169 0.524 RESID 66 (I): -2.058 -0.134 ----- 0.108 ----- -0.096 RESID 67 (A): -0.088 -0.025 ----- -0.077 1.569 1.225 RESID 68 (S): -2.013 0.065 ----- -1.204 0.197 0.649 RESID 69 (E): -4.231 -0.028 ----- -0.359 -0.743 -0.730 RESID 70 (Y): 1.228 -0.087 ----- -0.575 0.037 0.952 RESID 71 (L): -0.947 -0.349 ----- 0.157 -1.310 0.356 RESID 72 (K): 1.289 -0.015 ----- 0.977 0.435 0.157 RESID 73 (L): 0.669 -0.258 ----- 0.036 -1.659 0.305 RESID 74 (K): 2.090 -0.406 ----- 1.590 0.237 0.883 RESID 75 (E): -2.170 0.017 ----- 0.094 0.206 -0.576 RESID 76 (E): 2.352 0.079 ----- 0.195 0.377 -0.244 RESID 77 (Y): -1.287 0.171 ----- 1.268 0.670 1.831 RESID 78 (Q): 1.086 0.136 ----- 0.810 -0.242 0.408 RESID 79 (R): -3.373 -0.362 ----- 0.216 -0.109 0.284 RESID 80 (L): 4.283 -0.109 ----- -0.142 0.126 -0.246 RESID 81 (R): -1.713 -0.349 ----- -0.088 -0.506 0.659 RESID 82 (E): -2.544 0.014 ----- -0.834 0.904 -0.740 RESID 83 (Q): -1.447 0.046 ----- -1.025 0.315 0.181 RESID 84 (L): 2.080 -0.037 ----- -0.783 0.056 -0.069 RESID 85 (K): 8.068 -0.205 ----- 0.132 -0.578 -0.017 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 74 Average Difference: -0.273 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 80 Average Difference: 0.131 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 78 Average Difference: -0.195 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 74 Average Difference: -0.119 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 74 Average Difference: -0.190 +/- 0.489 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.610 -0.214 RESID 8 (P): CA 63.046 63.046 62.083 0.963 RESID 8 (P): CB 32.151 32.151 32.620 -0.469 RESID 9 (K): N 121.282 121.282 119.789 1.493 RESID 9 (K): HA 4.373 4.373 4.182 0.191 RESID 9 (K): CA 56.140 56.140 56.386 -0.246 RESID 9 (K): CB 33.680 33.680 31.321 2.359 RESID 9 (K): H 8.363 8.363 8.346 0.017 RESID 10 (T): N 117.787 117.787 118.841 -1.054 RESID 10 (T): HA 4.357 4.357 4.341 0.016 RESID 10 (T): CA 61.620 61.620 61.456 0.164 RESID 10 (T): CB 70.393 70.393 70.895 -0.503 RESID 10 (T): H 8.675 8.675 8.120 0.555 RESID 11 (R): N 123.980 123.980 125.415 -1.435 RESID 11 (R): HA 5.043 5.043 4.982 0.061 RESID 11 (R): CA 55.142 55.142 54.769 0.373 RESID 11 (R): CB 32.130 32.130 31.787 0.343 RESID 11 (R): H 8.322 8.322 8.388 -0.066 RESID 12 (V): N 124.311 124.311 122.172 2.139 RESID 12 (V): HA 4.410 4.410 4.475 -0.065 RESID 12 (V): CA 60.866 60.866 60.564 0.302 RESID 12 (V): CB 35.447 35.447 35.544 -0.097 RESID 12 (V): H 8.853 8.853 9.098 -0.245 RESID 13 (S): N 122.286 122.286 124.018 -1.732 RESID 13 (S): HA 5.435 5.435 5.201 0.234 RESID 13 (S): CA 57.199 57.199 57.413 -0.214 RESID 13 (S): CB 63.535 63.535 62.890 0.645 RESID 13 (S): H 8.581 8.581 8.689 -0.108 RESID 14 (V): N 119.340 119.340 119.956 -0.616 RESID 14 (V): HA 4.491 4.491 4.549 -0.058 RESID 14 (V): CA 56.271 56.271 59.245 -2.974 RESID 14 (V): CB 35.709 35.709 34.013 1.696 RESID 14 (V): H 9.154 9.154 8.668 0.486 RESID 15 (R): N 123.689 123.689 122.411 1.278 RESID 15 (R): HA 5.333 5.333 5.306 0.027 RESID 15 (R): CA 54.830 54.830 55.253 -0.423 RESID 15 (R): CB 31.780 31.780 32.282 -0.502 RESID 15 (R): H 8.467 8.467 8.480 -0.013 RESID 16 (I): N 125.117 125.117 124.625 0.492 RESID 16 (I): HA 4.189 4.189 4.491 -0.302 RESID 16 (I): CA 61.240 61.240 60.908 0.332 RESID 16 (I): CB 41.680 41.680 41.359 0.320 RESID 16 (I): H 9.174 9.174 9.378 -0.204 RESID 17 (Y): N 137.064 137.064 129.073 7.991 RESID 17 (Y): HA 3.836 3.836 4.194 -0.358 RESID 17 (Y): CA 59.876 59.876 59.570 0.306 RESID 17 (Y): CB 39.379 39.379 36.661 2.718 RESID 17 (Y): H 10.623 10.623 10.091 0.532 RESID 18 (G): N 102.991 102.991 104.920 -1.929 RESID 18 (G): CA 45.674 45.674 45.071 0.603 RESID 18 (G): H 8.604 8.604 8.840 -0.236 RESID 19 (Q): N 119.104 119.104 119.767 -0.663 RESID 19 (Q): HA 4.566 4.566 4.566 0.000 RESID 19 (Q): CA 53.719 53.719 54.094 -0.375 RESID 19 (Q): CB 32.230 32.230 32.037 0.193 RESID 19 (Q): H 7.724 7.724 7.826 -0.102 RESID 20 (D): N 121.913 121.913 120.391 1.522 RESID 20 (D): HA 5.340 5.340 5.149 0.191 RESID 20 (D): CA 54.370 54.370 53.210 1.160 RESID 20 (D): CB 42.600 42.600 41.858 0.743 RESID 20 (D): H 8.217 8.217 8.342 -0.125 RESID 21 (Y): N 120.801 120.801 120.360 0.441 RESID 21 (Y): HA 4.538 4.538 4.715 -0.177 RESID 21 (Y): CA 57.640 57.640 57.057 0.583 RESID 21 (Y): CB 42.201 42.201 42.114 0.087 RESID 21 (Y): H 9.330 9.330 9.038 0.292 RESID 22 (T): N 118.813 118.813 121.165 -2.352 RESID 22 (T): HA 4.390 4.390 5.029 -0.639 RESID 22 (T): CA 63.230 63.230 62.289 0.941 RESID 22 (T): CB 69.380 69.380 68.634 0.746 RESID 22 (T): H 8.888 8.888 8.506 0.382 RESID 23 (I): N 129.291 129.291 122.403 6.888 RESID 23 (I): HA 4.268 4.268 4.823 -0.555 RESID 23 (I): CA 59.121 59.121 58.941 0.180 RESID 23 (I): CB 37.060 37.060 41.318 -4.258 RESID 23 (I): H 9.212 9.212 9.097 0.115 RESID 24 (V): N 127.112 127.112 119.908 7.204 RESID 24 (V): HA 5.073 5.073 4.372 0.701 RESID 24 (V): CA 60.246 60.246 62.260 -2.014 RESID 24 (V): CB 33.415 33.415 32.298 1.117 RESID 24 (V): H 8.345 8.345 8.355 -0.010 RESID 25 (G): N 113.745 113.745 115.943 -2.198 RESID 25 (G): CA 45.920 45.920 44.850 1.070 RESID 25 (G): H 8.540 8.540 8.767 -0.227 RESID 26 (A): N 123.321 123.321 125.818 -2.497 RESID 26 (A): HA 4.644 4.644 4.588 0.056 RESID 26 (A): CA 51.639 51.639 52.308 -0.669 RESID 26 (A): CB 19.725 19.725 19.120 0.605 RESID 26 (A): H 8.593 8.593 8.375 0.218 RESID 27 (E): N 118.135 118.135 118.999 -0.864 RESID 27 (E): HA 4.302 4.302 4.356 -0.054 RESID 27 (E): CA 55.670 55.670 56.611 -0.942 RESID 27 (E): CB 30.724 30.724 30.498 0.226 RESID 27 (E): H 8.120 8.120 8.325 -0.205 RESID 28 (S): N 115.651 115.651 115.138 0.513 RESID 28 (S): HA 4.700 4.700 4.847 -0.147 RESID 28 (S): CA 56.044 56.044 56.019 0.025 RESID 28 (S): H 8.723 8.723 7.922 0.801 RESID 29 (P): HA 4.111 4.111 4.191 -0.080 RESID 29 (P): CA 65.792 65.792 65.683 0.109 RESID 29 (P): CB 31.750 31.750 31.810 -0.060 RESID 30 (A): N 117.252 117.252 119.141 -1.889 RESID 30 (A): HA 4.028 4.028 4.181 -0.153 RESID 30 (A): CA 55.258 55.258 54.505 0.753 RESID 30 (A): CB 18.240 18.240 18.192 0.048 RESID 30 (A): H 7.994 7.994 8.310 -0.316 RESID 31 (H): N 119.161 119.161 118.586 0.575 RESID 31 (H): HA 4.278 4.278 4.363 -0.085 RESID 31 (H): CA 59.697 59.697 59.010 0.687 RESID 31 (H): CB 30.320 30.320 30.180 0.140 RESID 31 (H): H 7.902 7.902 7.980 -0.078 RESID 32 (I): N 118.000 118.000 115.759 2.241 RESID 32 (I): HA 3.478 3.478 3.827 -0.349 RESID 32 (I): CA 63.480 63.480 64.092 -0.612 RESID 32 (I): CB 36.290 36.290 37.605 -1.315 RESID 32 (I): H 8.092 8.092 8.647 -0.555 RESID 33 (R): N 118.612 118.612 119.265 -0.653 RESID 33 (R): HA 3.911 3.911 4.184 -0.273 RESID 33 (R): CA 60.741 60.741 58.179 2.562 RESID 33 (R): CB 29.839 29.839 30.051 -0.212 RESID 33 (R): H 8.436 8.436 7.572 0.864 RESID 34 (L): N 122.935 122.935 120.334 2.601 RESID 34 (L): HA 4.154 4.154 4.272 -0.118 RESID 34 (L): CA 57.400 57.400 57.058 0.342 RESID 34 (L): CB 41.998 41.998 42.223 -0.225 RESID 34 (L): H 7.565 7.565 7.525 0.040 RESID 35 (V): N 121.579 121.579 119.616 1.963 RESID 35 (V): HA 3.333 3.333 3.364 -0.031 RESID 35 (V): CA 66.440 66.440 66.946 -0.506 RESID 35 (V): CB 31.149 31.149 31.116 0.033 RESID 35 (V): H 8.414 8.414 7.377 1.037 RESID 36 (A): N 121.368 121.368 121.192 0.176 RESID 36 (A): HA 3.794 3.794 3.978 -0.184 RESID 36 (A): CA 55.555 55.555 55.290 0.265 RESID 36 (A): CB 18.310 18.310 18.007 0.303 RESID 36 (A): H 8.791 8.791 7.786 1.005 RESID 37 (A): N 119.373 119.373 121.150 -1.777 RESID 37 (A): HA 4.305 4.305 4.063 0.242 RESID 37 (A): CA 54.825 54.825 54.793 0.032 RESID 37 (A): CB 18.020 18.020 18.510 -0.490 RESID 37 (A): H 7.648 7.648 7.900 -0.252 RESID 38 (F): N 120.906 120.906 119.803 1.103 RESID 38 (F): HA 4.449 4.449 4.201 0.248 RESID 38 (F): CA 61.148 61.148 61.958 -0.810 RESID 38 (F): CB 39.350 39.350 39.623 -0.273 RESID 38 (F): H 7.923 7.923 7.869 0.054 RESID 39 (V): N 119.731 119.731 118.847 0.884 RESID 39 (V): HA 3.219 3.219 3.645 -0.426 RESID 39 (V): CA 67.520 67.520 66.606 0.914 RESID 39 (V): CB 32.059 32.059 30.841 1.218 RESID 39 (V): H 8.482 8.482 8.185 0.297 RESID 40 (D): N 120.200 120.200 120.292 -0.092 RESID 40 (D): HA 4.449 4.449 4.407 0.042 RESID 40 (D): CA 58.600 58.600 58.216 0.384 RESID 40 (D): CB 43.300 43.300 40.878 2.422 RESID 40 (D): H 8.851 8.851 8.416 0.435 RESID 41 (D): N 120.967 120.967 120.601 0.366 RESID 41 (D): HA 4.532 4.532 4.481 0.051 RESID 41 (D): CA 57.860 57.860 57.095 0.765 RESID 41 (D): CB 40.560 40.560 41.072 -0.512 RESID 41 (D): H 8.743 8.743 8.082 0.661 RESID 42 (K): N 120.600 120.600 120.140 0.460 RESID 42 (K): HA 3.967 3.967 4.045 -0.078 RESID 42 (K): CA 57.880 57.880 59.425 -1.545 RESID 42 (K): CB 31.440 31.440 32.518 -1.078 RESID 42 (K): H 7.990 7.990 7.662 0.328 RESID 43 (M): N 119.600 119.600 115.346 4.254 RESID 43 (M): HA 3.957 3.957 4.230 -0.273 RESID 43 (M): CA 55.600 55.600 58.036 -2.436 RESID 43 (M): CB 33.950 33.950 32.050 1.900 RESID 43 (M): H 8.844 8.844 8.428 0.416 RESID 44 (H): N 115.981 115.981 117.092 -1.111 RESID 44 (H): HA 4.408 4.408 4.840 -0.432 RESID 44 (H): CA 61.250 61.250 58.697 2.553 RESID 44 (H): CB 28.045 28.045 31.160 -3.115 RESID 44 (H): H 8.296 8.296 7.956 0.340 RESID 45 (E): N 122.501 122.501 119.874 2.627 RESID 45 (E): HA 4.034 4.034 4.203 -0.169 RESID 45 (E): CA 59.580 59.580 58.039 1.541 RESID 45 (E): CB 29.533 29.533 29.597 -0.064 RESID 45 (E): H 8.399 8.399 7.698 0.701 RESID 46 (F): N 118.451 118.451 120.823 -2.372 RESID 46 (F): HA 4.183 4.183 4.446 -0.263 RESID 46 (F): CA 61.689 61.689 60.606 1.083 RESID 46 (F): CB 38.979 38.979 39.262 -0.283 RESID 46 (F): H 8.320 8.320 8.176 0.144 RESID 47 (S): N 114.878 114.878 114.070 0.808 RESID 47 (S): HA 4.111 4.111 4.281 -0.170 RESID 47 (S): CA 60.281 60.281 61.053 -0.772 RESID 47 (S): CB 63.321 63.321 62.690 0.631 RESID 47 (S): H 8.278 8.278 8.492 -0.214 RESID 48 (E): N 118.579 118.579 120.436 -1.857 RESID 48 (E): HA 4.059 4.059 4.310 -0.251 RESID 48 (E): CA 58.641 58.641 57.701 0.940 RESID 48 (E): CB 29.720 29.720 29.256 0.464 RESID 48 (E): H 7.651 7.651 7.813 -0.162 RESID 49 (K): N 116.048 116.048 117.823 -1.775 RESID 49 (K): HA 4.211 4.211 4.283 -0.072 RESID 49 (K): CA 57.580 57.580 55.935 1.645 RESID 49 (K): CB 33.450 33.450 32.917 0.533 RESID 49 (K): H 7.281 7.281 7.480 -0.199 RESID 50 (Q): N 117.953 117.953 116.457 1.496 RESID 50 (Q): HA 4.249 4.249 4.159 0.090 RESID 50 (Q): CA 55.610 55.610 55.943 -0.333 RESID 50 (Q): CB 30.050 30.050 26.669 3.381 RESID 50 (Q): H 7.930 7.930 7.887 0.043 RESID 51 (P): HA 4.597 4.597 4.311 0.286 RESID 51 (P): CA 63.600 63.600 64.860 -1.260 RESID 51 (P): CB 32.522 32.522 31.977 0.545 RESID 52 (M): N 115.230 115.230 115.761 -0.531 RESID 52 (M): HA 4.513 4.513 4.603 -0.090 RESID 52 (M): CA 55.505 55.505 54.684 0.821 RESID 52 (M): CB 30.920 30.920 32.120 -1.200 RESID 52 (M): H 8.558 8.558 8.048 0.510 RESID 53 (L): N 120.540 120.540 118.848 1.692 RESID 53 (L): HA 4.252 4.252 3.980 0.272 RESID 53 (L): CA 55.690 55.690 55.181 0.509 RESID 53 (L): CB 42.728 42.728 40.851 1.877 RESID 53 (L): H 7.557 7.557 7.853 -0.296 RESID 54 (D): N 121.294 121.294 117.713 3.581 RESID 54 (D): HA 4.640 4.640 4.839 -0.199 RESID 54 (D): CA 52.280 52.280 52.899 -0.619 RESID 54 (D): CB 41.330 41.330 43.149 -1.819 RESID 54 (D): H 7.941 7.941 7.731 0.210 RESID 55 (V): N 118.701 118.701 122.474 -3.773 RESID 55 (V): HA 4.277 4.277 3.939 0.338 RESID 55 (V): CA 62.510 62.510 66.722 -4.212 RESID 55 (V): CB 29.900 29.900 30.045 -0.145 RESID 55 (V): H 8.444 8.444 8.618 -0.174 RESID 56 (P): HA 3.981 3.981 4.158 -0.177 RESID 56 (P): CA 66.840 66.840 65.573 1.267 RESID 56 (P): CB 30.875 30.875 30.987 -0.112 RESID 57 (K): N 114.335 114.335 116.604 -2.269 RESID 57 (K): HA 4.213 4.213 4.212 0.001 RESID 57 (K): CA 60.027 60.027 57.746 2.281 RESID 57 (K): CB 33.700 33.700 31.322 2.378 RESID 57 (K): H 7.224 7.224 8.506 -1.282 RESID 58 (L): N 119.010 119.010 121.258 -2.248 RESID 58 (L): HA 3.714 3.714 4.176 -0.462 RESID 58 (L): CA 57.900 57.900 57.223 0.677 RESID 58 (L): CB 42.966 42.966 41.180 1.786 RESID 58 (L): H 8.369 8.369 7.817 0.552 RESID 59 (A): N 122.559 122.559 122.859 -0.300 RESID 59 (A): HA 3.720 3.720 3.941 -0.221 RESID 59 (A): CA 55.510 55.510 54.831 0.679 RESID 59 (A): CB 19.020 19.020 18.220 0.800 RESID 59 (A): H 8.686 8.686 7.543 1.143 RESID 60 (V): N 118.664 118.664 118.366 0.298 RESID 60 (V): HA 3.251 3.251 3.689 -0.438 RESID 60 (V): CA 67.397 67.397 65.234 2.163 RESID 60 (V): CB 31.340 31.340 31.791 -0.451 RESID 60 (V): H 7.777 7.777 7.490 0.287 RESID 61 (L): N 118.415 118.415 120.485 -2.070 RESID 61 (L): HA 3.553 3.553 3.908 -0.355 RESID 61 (L): CA 58.150 58.150 57.963 0.187 RESID 61 (L): CB 40.340 40.340 41.774 -1.434 RESID 61 (L): H 8.328 8.328 7.346 0.982 RESID 62 (T): N 117.416 117.416 112.151 5.265 RESID 62 (T): HA 4.130 4.130 3.720 0.410 RESID 62 (T): CA 67.220 67.220 65.505 1.715 RESID 62 (T): CB 68.364 68.364 68.494 -0.130 RESID 62 (T): H 7.787 7.787 7.699 0.088 RESID 63 (A): N 124.319 124.319 124.899 -0.580 RESID 63 (A): HA 3.746 3.746 4.078 -0.332 RESID 63 (A): CA 56.243 56.243 54.976 1.267 RESID 63 (A): CB 17.121 17.121 18.085 -0.964 RESID 63 (A): H 8.175 8.175 7.733 0.442 RESID 64 (V): N 116.756 116.756 119.110 -2.354 RESID 64 (V): HA 3.324 3.324 3.691 -0.367 RESID 64 (V): CA 66.543 66.543 65.551 0.992 RESID 64 (V): CB 31.340 31.340 31.715 -0.375 RESID 64 (V): H 8.422 8.422 7.926 0.496 RESID 65 (Q): N 120.091 120.091 120.486 -0.395 RESID 65 (Q): HA 4.015 4.015 4.135 -0.120 RESID 65 (Q): CA 59.290 59.290 59.092 0.198 RESID 65 (Q): CB 28.450 28.450 28.707 -0.257 RESID 65 (Q): H 7.924 7.924 7.379 0.545 RESID 66 (I): N 118.358 118.358 120.542 -2.184 RESID 66 (I): HA 3.526 3.526 3.868 -0.342 RESID 66 (I): CA 65.305 65.305 64.915 0.390 RESID 66 (I): H 8.441 8.441 8.301 0.140 RESID 67 (A): N 121.518 121.518 121.353 0.165 RESID 67 (A): HA 4.025 4.025 4.026 -0.001 RESID 67 (A): CA 55.501 55.501 55.525 -0.024 RESID 67 (A): CB 19.668 19.668 18.293 1.375 RESID 67 (A): H 8.947 8.947 8.184 0.763 RESID 68 (S): N 112.523 112.523 114.305 -1.782 RESID 68 (S): HA 4.174 4.174 4.192 -0.018 RESID 68 (S): CA 61.429 61.429 61.833 -0.404 RESID 68 (S): CB 63.011 63.011 62.788 0.223 RESID 68 (S): H 8.492 8.492 7.897 0.595 RESID 69 (E): N 117.397 117.397 121.352 -3.955 RESID 69 (E): HA 3.998 3.998 4.101 -0.103 RESID 69 (E): CA 59.181 59.181 58.782 0.399 RESID 69 (E): CB 28.760 28.760 29.330 -0.570 RESID 69 (E): H 7.579 7.579 8.154 -0.575 RESID 70 (Y): N 120.853 120.853 117.751 3.102 RESID 70 (Y): HA 4.352 4.352 4.511 -0.159 RESID 70 (Y): CA 60.530 60.530 60.601 -0.071 RESID 70 (Y): CB 38.480 38.480 39.571 -1.091 RESID 70 (Y): H 8.635 8.635 7.770 0.865 RESID 71 (L): N 119.400 119.400 120.650 -1.250 RESID 71 (L): HA 3.554 3.554 3.962 -0.408 RESID 71 (L): CA 58.368 58.368 57.937 0.431 RESID 71 (L): CB 40.564 40.564 42.048 -1.484 RESID 71 (L): H 8.836 8.836 8.171 0.665 RESID 72 (K): N 119.127 119.127 119.276 -0.149 RESID 72 (K): HA 4.095 4.095 4.100 -0.005 RESID 72 (K): CA 59.780 59.780 59.168 0.612 RESID 72 (K): CB 32.640 32.640 32.174 0.466 RESID 72 (K): H 7.957 7.957 7.770 0.187 RESID 73 (L): N 122.487 122.487 121.476 1.011 RESID 73 (L): HA 4.127 4.127 4.140 -0.013 RESID 73 (L): CA 57.340 57.340 57.054 0.286 RESID 73 (L): CB 41.020 41.020 41.917 -0.897 RESID 73 (L): H 8.033 8.033 7.199 0.834 RESID 74 (K): N 120.309 120.309 118.706 1.603 RESID 74 (K): HA 3.759 3.759 4.058 -0.299 RESID 74 (K): CA 60.700 60.700 59.378 1.322 RESID 74 (K): CB 32.140 32.140 32.084 0.056 RESID 74 (K): H 8.750 8.750 7.843 0.907 RESID 75 (E): N 118.296 118.296 119.711 -1.415 RESID 75 (E): HA 4.098 4.098 4.148 -0.050 RESID 75 (E): CA 59.330 59.330 59.129 0.201 RESID 75 (E): CB 29.500 29.500 29.225 0.275 RESID 75 (E): H 7.274 7.274 7.757 -0.483 RESID 76 (E): N 120.788 120.788 119.386 1.402 RESID 76 (E): HA 4.152 4.152 4.101 0.051 RESID 76 (E): CA 59.082 59.082 58.927 0.155 RESID 76 (E): CB 29.235 29.235 29.046 0.189 RESID 76 (E): H 7.756 7.756 7.558 0.198 RESID 77 (Y): N 121.399 121.399 120.466 0.933 RESID 77 (Y): HA 4.210 4.210 4.105 0.105 RESID 77 (Y): CA 61.704 61.704 61.082 0.622 RESID 77 (Y): CB 38.889 38.889 38.285 0.604 RESID 77 (Y): H 9.401 9.401 7.548 1.853 RESID 78 (Q): N 118.068 118.068 116.910 1.158 RESID 78 (Q): HA 3.784 3.784 3.745 0.039 RESID 78 (Q): CA 58.915 58.915 58.117 0.798 RESID 78 (Q): CB 27.880 27.880 27.916 -0.036 RESID 78 (Q): H 8.169 8.169 7.906 0.263 RESID 79 (R): N 118.446 118.446 121.336 -2.890 RESID 79 (R): HA 4.045 4.045 4.113 -0.068 RESID 79 (R): CA 59.310 59.310 58.345 0.965 RESID 79 (R): CB 30.220 30.220 29.784 0.436 RESID 79 (R): H 7.814 7.814 7.512 0.302 RESID 80 (L): N 121.039 121.039 120.645 0.394 RESID 80 (L): HA 4.130 4.130 4.354 -0.224 RESID 80 (L): CA 57.689 57.689 57.830 -0.140 RESID 80 (L): CB 41.670 41.670 41.893 -0.223 RESID 80 (L): H 7.989 7.989 8.407 -0.418 RESID 81 (R): N 117.498 117.498 116.930 0.568 RESID 81 (R): HA 3.717 3.717 3.929 -0.212 RESID 81 (R): CA 59.030 59.030 59.298 -0.268 RESID 81 (R): CB 29.500 29.500 30.028 -0.528 RESID 81 (R): H 8.241 8.241 7.523 0.718 RESID 82 (E): N 117.300 117.300 119.326 -2.026 RESID 82 (E): HA 4.060 4.060 4.117 -0.057 RESID 82 (E): CA 58.205 58.205 58.589 -0.383 RESID 82 (E): CB 29.539 29.539 28.694 0.845 RESID 82 (E): H 7.671 7.671 7.770 -0.099 RESID 83 (Q): N 117.205 117.205 118.433 -1.228 RESID 83 (Q): HA 4.192 4.192 4.150 0.042 RESID 83 (Q): CA 56.940 56.940 57.966 -1.026 RESID 83 (Q): CB 29.110 29.110 28.795 0.315 RESID 83 (Q): H 7.745 7.745 8.259 -0.514 RESID 84 (L): N 120.465 120.465 118.516 1.949 RESID 84 (L): HA 4.301 4.301 4.365 -0.064 RESID 84 (L): CA 55.180 55.180 55.388 -0.208 RESID 84 (L): CB 42.190 42.190 42.497 -0.307 RESID 84 (L): H 7.500 7.500 7.580 -0.080 RESID 85 (K): N 126.524 126.524 118.814 7.710 RESID 85 (K): HA 4.063 4.063 4.587 -0.524 RESID 85 (K): CA 57.499 57.499 55.204 2.295 RESID 85 (K): CB 33.640 33.640 34.674 -1.034 RESID 85 (K): H 7.525 7.525 7.320 0.205 N HA C CA CB H RESID 9 (K): 1.493 0.191 ----- -0.246 2.359 0.017 RESID 10 (T): -1.054 0.016 ----- 0.164 -0.503 0.555 RESID 11 (R): -1.435 0.061 ----- 0.373 0.343 -0.066 RESID 12 (V): 2.139 -0.065 ----- 0.302 -0.097 -0.245 RESID 13 (S): -1.732 0.234 ----- -0.214 0.645 -0.108 RESID 14 (V): -0.616 -0.058 ----- -2.974 1.696 0.486 RESID 15 (R): 1.278 0.027 ----- -0.423 -0.502 -0.013 RESID 16 (I): 0.492 -0.302 ----- 0.332 0.320 -0.204 RESID 17 (Y): 7.991 -0.358 ----- 0.306 2.718 0.532 RESID 18 (G): -1.929 ----- ----- 0.603 ----- -0.236 RESID 19 (Q): -0.663 0.000 ----- -0.375 0.193 -0.102 RESID 20 (D): 1.522 0.191 ----- 1.160 0.743 -0.125 RESID 21 (Y): 0.441 -0.177 ----- 0.583 0.087 0.292 RESID 22 (T): -2.352 -0.639 ----- 0.941 0.746 0.382 RESID 23 (I): 6.888 -0.555 ----- 0.180 -4.258 0.115 RESID 24 (V): 7.204 0.701 ----- -2.014 1.117 -0.010 RESID 25 (G): -2.198 ----- ----- 1.070 ----- -0.227 RESID 26 (A): -2.497 0.056 ----- -0.669 0.605 0.218 RESID 27 (E): -0.864 -0.054 ----- -0.942 0.226 -0.205 RESID 28 (S): 0.513 -0.147 ----- 0.025 ----- 0.801 RESID 29 (P): ----- -0.080 ----- 0.109 -0.060 ----- RESID 30 (A): -1.889 -0.153 ----- 0.753 0.048 -0.316 RESID 31 (H): 0.575 -0.085 ----- 0.687 0.140 -0.078 RESID 32 (I): 2.241 -0.349 ----- -0.612 -1.315 -0.555 RESID 33 (R): -0.653 -0.273 ----- 2.562 -0.212 0.864 RESID 34 (L): 2.601 -0.118 ----- 0.342 -0.225 0.040 RESID 35 (V): 1.963 -0.031 ----- -0.506 0.033 1.037 RESID 36 (A): 0.176 -0.184 ----- 0.265 0.303 1.005 RESID 37 (A): -1.777 0.242 ----- 0.032 -0.490 -0.252 RESID 38 (F): 1.103 0.248 ----- -0.810 -0.273 0.054 RESID 39 (V): 0.884 -0.426 ----- 0.914 1.218 0.297 RESID 40 (D): -0.092 0.042 ----- 0.384 2.422 0.435 RESID 41 (D): 0.366 0.051 ----- 0.765 -0.512 0.661 RESID 42 (K): 0.460 -0.078 ----- -1.545 -1.078 0.328 RESID 43 (M): 4.254 -0.273 ----- -2.436 1.900 0.416 RESID 44 (H): -1.111 -0.432 ----- 2.553 -3.115 0.340 RESID 45 (E): 2.627 -0.169 ----- 1.541 -0.064 0.701 RESID 46 (F): -2.372 -0.263 ----- 1.083 -0.283 0.144 RESID 47 (S): 0.808 -0.170 ----- -0.772 0.631 -0.214 RESID 48 (E): -1.857 -0.251 ----- 0.940 0.464 -0.162 RESID 49 (K): -1.775 -0.072 ----- 1.645 0.533 -0.199 RESID 50 (Q): 1.496 0.090 ----- -0.333 3.381 0.043 RESID 51 (P): ----- 0.286 ----- -1.260 0.545 ----- RESID 52 (M): -0.531 -0.090 ----- 0.821 -1.200 0.510 RESID 53 (L): 1.692 0.272 ----- 0.509 1.877 -0.296 RESID 54 (D): 3.581 -0.199 ----- -0.619 -1.819 0.210 RESID 55 (V): -3.773 0.338 ----- -4.212 -0.145 -0.174 RESID 56 (P): ----- -0.177 ----- 1.267 -0.112 ----- RESID 57 (K): -2.269 0.001 ----- 2.281 2.378 -1.282 RESID 58 (L): -2.248 -0.462 ----- 0.677 1.786 0.552 RESID 59 (A): -0.300 -0.221 ----- 0.679 0.800 1.143 RESID 60 (V): 0.298 -0.438 ----- 2.163 -0.451 0.287 RESID 61 (L): -2.070 -0.355 ----- 0.187 -1.434 0.982 RESID 62 (T): 5.265 0.410 ----- 1.715 -0.130 0.088 RESID 63 (A): -0.580 -0.332 ----- 1.267 -0.964 0.442 RESID 64 (V): -2.354 -0.367 ----- 0.992 -0.375 0.496 RESID 65 (Q): -0.395 -0.120 ----- 0.198 -0.257 0.545 RESID 66 (I): -2.184 -0.342 ----- 0.390 ----- 0.140 RESID 67 (A): 0.165 -0.001 ----- -0.024 1.375 0.763 RESID 68 (S): -1.782 -0.018 ----- -0.404 0.223 0.595 RESID 69 (E): -3.955 -0.103 ----- 0.399 -0.570 -0.575 RESID 70 (Y): 3.102 -0.159 ----- -0.071 -1.091 0.865 RESID 71 (L): -1.250 -0.408 ----- 0.431 -1.484 0.665 RESID 72 (K): -0.149 -0.005 ----- 0.612 0.466 0.187 RESID 73 (L): 1.011 -0.013 ----- 0.286 -0.897 0.834 RESID 74 (K): 1.603 -0.299 ----- 1.322 0.056 0.907 RESID 75 (E): -1.415 -0.050 ----- 0.201 0.275 -0.483 RESID 76 (E): 1.402 0.051 ----- 0.155 0.189 0.198 RESID 77 (Y): 0.933 0.105 ----- 0.622 0.604 1.853 RESID 78 (Q): 1.158 0.039 ----- 0.798 -0.036 0.263 RESID 79 (R): -2.890 -0.068 ----- 0.965 0.436 0.302 RESID 80 (L): 0.394 -0.224 ----- -0.140 -0.223 -0.418 RESID 81 (R): 0.568 -0.212 ----- -0.268 -0.528 0.718 RESID 82 (E): -2.026 -0.057 ----- -0.383 0.845 -0.099 RESID 83 (Q): -1.228 0.042 ----- -1.026 0.315 -0.514 RESID 84 (L): 1.949 -0.064 ----- -0.208 -0.307 -0.080 RESID 85 (K): 7.710 -0.524 ----- 2.295 -1.034 0.205 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 74 Average Difference: -0.298 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 80 Average Difference: 0.092 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 78 Average Difference: -0.248 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 74 Average Difference: -0.115 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 74 Average Difference: -0.220 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.670 -0.274 RESID 8 (P): CA 63.046 63.046 62.353 0.693 RESID 8 (P): CB 32.151 32.151 32.652 -0.501 RESID 9 (K): N 121.282 121.282 120.458 0.824 RESID 9 (K): HA 4.373 4.373 4.114 0.259 RESID 9 (K): CA 56.140 56.140 56.825 -0.685 RESID 9 (K): CB 33.680 33.680 31.670 2.010 RESID 9 (K): H 8.363 8.363 8.268 0.095 RESID 10 (T): N 117.787 117.787 116.906 0.881 RESID 10 (T): HA 4.357 4.357 4.387 -0.030 RESID 10 (T): CA 61.620 61.620 61.008 0.612 RESID 10 (T): CB 70.393 70.393 70.360 0.033 RESID 10 (T): H 8.675 8.675 8.279 0.396 RESID 11 (R): N 123.980 123.980 124.485 -0.505 RESID 11 (R): HA 5.043 5.043 5.156 -0.113 RESID 11 (R): CA 55.142 55.142 55.196 -0.054 RESID 11 (R): CB 32.130 32.130 32.100 0.030 RESID 11 (R): H 8.322 8.322 8.497 -0.175 RESID 12 (V): N 124.311 124.311 122.772 1.539 RESID 12 (V): HA 4.410 4.410 4.476 -0.066 RESID 12 (V): CA 60.866 60.866 60.256 0.610 RESID 12 (V): CB 35.447 35.447 35.444 0.003 RESID 12 (V): H 8.853 8.853 9.183 -0.330 RESID 13 (S): N 122.286 122.286 123.256 -0.970 RESID 13 (S): HA 5.435 5.435 5.428 0.007 RESID 13 (S): CA 57.199 57.199 57.377 -0.178 RESID 13 (S): CB 63.535 63.535 64.142 -0.607 RESID 13 (S): H 8.581 8.581 8.563 0.018 RESID 14 (V): N 119.340 119.340 120.152 -0.812 RESID 14 (V): HA 4.491 4.491 4.713 -0.222 RESID 14 (V): CA 56.271 56.271 59.674 -3.403 RESID 14 (V): CB 35.709 35.709 35.349 0.360 RESID 14 (V): H 9.154 9.154 9.062 0.092 RESID 15 (R): N 123.689 123.689 123.933 -0.244 RESID 15 (R): HA 5.333 5.333 5.214 0.119 RESID 15 (R): CA 54.830 54.830 55.482 -0.652 RESID 15 (R): CB 31.780 31.780 31.260 0.520 RESID 15 (R): H 8.467 8.467 8.512 -0.045 RESID 16 (I): N 125.117 125.117 127.038 -1.921 RESID 16 (I): HA 4.189 4.189 4.403 -0.214 RESID 16 (I): CA 61.240 61.240 60.911 0.329 RESID 16 (I): CB 41.680 41.680 39.852 1.828 RESID 16 (I): H 9.174 9.174 9.276 -0.102 RESID 17 (Y): N 137.064 137.064 128.969 8.095 RESID 17 (Y): HA 3.836 3.836 4.196 -0.360 RESID 17 (Y): CA 59.876 59.876 59.671 0.205 RESID 17 (Y): CB 39.379 39.379 36.845 2.534 RESID 17 (Y): H 10.623 10.623 9.565 1.058 RESID 18 (G): N 102.991 102.991 104.503 -1.512 RESID 18 (G): CA 45.674 45.674 44.995 0.680 RESID 18 (G): H 8.604 8.604 8.611 -0.007 RESID 19 (Q): N 119.104 119.104 121.493 -2.389 RESID 19 (Q): HA 4.566 4.566 4.407 0.160 RESID 19 (Q): CA 53.719 53.719 54.826 -1.107 RESID 19 (Q): CB 32.230 32.230 30.326 1.904 RESID 19 (Q): H 7.724 7.724 7.772 -0.048 RESID 20 (D): N 121.913 121.913 121.558 0.355 RESID 20 (D): HA 5.340 5.340 4.883 0.458 RESID 20 (D): CA 54.370 54.370 53.792 0.578 RESID 20 (D): CB 42.600 42.600 41.665 0.935 RESID 20 (D): H 8.217 8.217 8.281 -0.064 RESID 21 (Y): N 120.801 120.801 125.624 -4.823 RESID 21 (Y): HA 4.538 4.538 4.791 -0.253 RESID 21 (Y): CA 57.640 57.640 56.720 0.920 RESID 21 (Y): CB 42.201 42.201 42.739 -0.537 RESID 21 (Y): H 9.330 9.330 9.177 0.153 RESID 22 (T): N 118.813 118.813 120.423 -1.610 RESID 22 (T): HA 4.390 4.390 5.422 -1.032 RESID 22 (T): CA 63.230 63.230 61.351 1.879 RESID 22 (T): CB 69.380 69.380 69.835 -0.455 RESID 22 (T): H 8.888 8.888 8.522 0.366 RESID 23 (I): N 129.291 129.291 122.266 7.025 RESID 23 (I): HA 4.268 4.268 4.784 -0.516 RESID 23 (I): CA 59.121 59.121 58.945 0.176 RESID 23 (I): CB 37.060 37.060 40.825 -3.765 RESID 23 (I): H 9.212 9.212 9.031 0.181 RESID 24 (V): N 127.112 127.112 120.452 6.660 RESID 24 (V): HA 5.073 5.073 4.342 0.731 RESID 24 (V): CA 60.246 60.246 63.062 -2.816 RESID 24 (V): CB 33.415 33.415 31.615 1.800 RESID 24 (V): H 8.345 8.345 8.413 -0.068 RESID 25 (G): N 113.745 113.745 117.221 -3.476 RESID 25 (G): CA 45.920 45.920 44.558 1.362 RESID 25 (G): H 8.540 8.540 8.832 -0.292 RESID 26 (A): N 123.321 123.321 123.860 -0.539 RESID 26 (A): HA 4.644 4.644 4.369 0.275 RESID 26 (A): CA 51.639 51.639 52.103 -0.464 RESID 26 (A): CB 19.725 19.725 17.024 2.701 RESID 26 (A): H 8.593 8.593 8.246 0.347 RESID 27 (E): N 118.135 118.135 120.710 -2.575 RESID 27 (E): HA 4.302 4.302 4.462 -0.160 RESID 27 (E): CA 55.670 55.670 56.736 -1.066 RESID 27 (E): CB 30.724 30.724 31.142 -0.418 RESID 27 (E): H 8.120 8.120 8.266 -0.146 RESID 28 (S): N 115.651 115.651 114.714 0.937 RESID 28 (S): HA 4.700 4.700 4.970 -0.270 RESID 28 (S): CA 56.044 56.044 56.032 0.012 RESID 28 (S): H 8.723 8.723 7.843 0.880 RESID 29 (P): HA 4.111 4.111 4.187 -0.076 RESID 29 (P): CA 65.792 65.792 65.760 0.032 RESID 29 (P): CB 31.750 31.750 31.939 -0.189 RESID 30 (A): N 117.252 117.252 119.933 -2.681 RESID 30 (A): HA 4.028 4.028 4.169 -0.141 RESID 30 (A): CA 55.258 55.258 54.641 0.617 RESID 30 (A): CB 18.240 18.240 18.128 0.112 RESID 30 (A): H 7.994 7.994 8.280 -0.286 RESID 31 (H): N 119.161 119.161 118.266 0.895 RESID 31 (H): HA 4.278 4.278 4.305 -0.027 RESID 31 (H): CA 59.697 59.697 58.734 0.963 RESID 31 (H): CB 30.320 30.320 30.009 0.312 RESID 31 (H): H 7.902 7.902 8.127 -0.225 RESID 32 (I): N 118.000 118.000 114.452 3.548 RESID 32 (I): HA 3.478 3.478 4.016 -0.538 RESID 32 (I): CA 63.480 63.480 63.516 -0.036 RESID 32 (I): CB 36.290 36.290 37.766 -1.476 RESID 32 (I): H 8.092 8.092 8.374 -0.282 RESID 33 (R): N 118.612 118.612 118.719 -0.107 RESID 33 (R): HA 3.911 3.911 4.368 -0.457 RESID 33 (R): CA 60.741 60.741 58.169 2.572 RESID 33 (R): CB 29.839 29.839 30.759 -0.920 RESID 33 (R): H 8.436 8.436 7.244 1.192 RESID 34 (L): N 122.935 122.935 121.453 1.482 RESID 34 (L): HA 4.154 4.154 4.365 -0.211 RESID 34 (L): CA 57.400 57.400 57.545 -0.145 RESID 34 (L): CB 41.998 41.998 42.214 -0.216 RESID 34 (L): H 7.565 7.565 7.721 -0.156 RESID 35 (V): N 121.579 121.579 117.140 4.439 RESID 35 (V): HA 3.333 3.333 3.679 -0.346 RESID 35 (V): CA 66.440 66.440 66.034 0.406 RESID 35 (V): CB 31.149 31.149 30.527 0.622 RESID 35 (V): H 8.414 8.414 7.847 0.567 RESID 36 (A): N 121.368 121.368 122.145 -0.777 RESID 36 (A): HA 3.794 3.794 4.024 -0.230 RESID 36 (A): CA 55.555 55.555 54.909 0.646 RESID 36 (A): CB 18.310 18.310 18.094 0.216 RESID 36 (A): H 8.791 8.791 8.437 0.354 RESID 37 (A): N 119.373 119.373 121.023 -1.650 RESID 37 (A): HA 4.305 4.305 4.153 0.152 RESID 37 (A): CA 54.825 54.825 54.386 0.439 RESID 37 (A): CB 18.020 18.020 18.612 -0.592 RESID 37 (A): H 7.648 7.648 7.423 0.225 RESID 38 (F): N 120.906 120.906 120.118 0.788 RESID 38 (F): HA 4.449 4.449 4.218 0.231 RESID 38 (F): CA 61.148 61.148 60.981 0.167 RESID 38 (F): CB 39.350 39.350 39.421 -0.071 RESID 38 (F): H 7.923 7.923 8.265 -0.342 RESID 39 (V): N 119.731 119.731 118.544 1.187 RESID 39 (V): HA 3.219 3.219 3.260 -0.041 RESID 39 (V): CA 67.520 67.520 66.668 0.852 RESID 39 (V): CB 32.059 32.059 31.367 0.692 RESID 39 (V): H 8.482 8.482 7.872 0.610 RESID 40 (D): N 120.200 120.200 119.114 1.086 RESID 40 (D): HA 4.449 4.449 4.411 0.038 RESID 40 (D): CA 58.600 58.600 57.393 1.207 RESID 40 (D): CB 43.300 43.300 40.904 2.396 RESID 40 (D): H 8.851 8.851 7.874 0.977 RESID 41 (D): N 120.967 120.967 118.672 2.295 RESID 41 (D): HA 4.532 4.532 4.572 -0.040 RESID 41 (D): CA 57.860 57.860 56.444 1.416 RESID 41 (D): CB 40.560 40.560 41.798 -1.238 RESID 41 (D): H 8.743 8.743 7.535 1.208 RESID 42 (K): N 120.600 120.600 119.447 1.153 RESID 42 (K): HA 3.967 3.967 4.213 -0.246 RESID 42 (K): CA 57.880 57.880 58.745 -0.865 RESID 42 (K): CB 31.440 31.440 32.433 -0.993 RESID 42 (K): H 7.990 7.990 7.678 0.312 RESID 43 (M): N 119.600 119.600 112.624 6.976 RESID 43 (M): HA 3.957 3.957 4.408 -0.451 RESID 43 (M): CA 55.600 55.600 57.839 -2.239 RESID 43 (M): CB 33.950 33.950 31.901 2.050 RESID 43 (M): H 8.844 8.844 8.468 0.376 RESID 44 (H): N 115.981 115.981 121.092 -5.111 RESID 44 (H): HA 4.408 4.408 4.917 -0.509 RESID 44 (H): CA 61.250 61.250 58.983 2.267 RESID 44 (H): CB 28.045 28.045 31.725 -3.680 RESID 44 (H): H 8.296 8.296 8.043 0.253 RESID 45 (E): N 122.501 122.501 119.097 3.404 RESID 45 (E): HA 4.034 4.034 4.074 -0.040 RESID 45 (E): CA 59.580 59.580 57.943 1.637 RESID 45 (E): CB 29.533 29.533 29.110 0.423 RESID 45 (E): H 8.399 8.399 8.023 0.376 RESID 46 (F): N 118.451 118.451 120.949 -2.498 RESID 46 (F): HA 4.183 4.183 4.400 -0.217 RESID 46 (F): CA 61.689 61.689 61.005 0.683 RESID 46 (F): CB 38.979 38.979 39.245 -0.266 RESID 46 (F): H 8.320 8.320 7.835 0.485 RESID 47 (S): N 114.878 114.878 113.181 1.697 RESID 47 (S): HA 4.111 4.111 4.246 -0.135 RESID 47 (S): CA 60.281 60.281 60.459 -0.178 RESID 47 (S): CB 63.321 63.321 62.760 0.561 RESID 47 (S): H 8.278 8.278 8.015 0.263 RESID 48 (E): N 118.579 118.579 119.248 -0.669 RESID 48 (E): HA 4.059 4.059 4.310 -0.251 RESID 48 (E): CA 58.641 58.641 57.400 1.241 RESID 48 (E): CB 29.720 29.720 29.894 -0.174 RESID 48 (E): H 7.651 7.651 7.447 0.204 RESID 49 (K): N 116.048 116.048 117.854 -1.806 RESID 49 (K): HA 4.211 4.211 4.192 0.019 RESID 49 (K): CA 57.580 57.580 56.793 0.787 RESID 49 (K): CB 33.450 33.450 33.070 0.380 RESID 49 (K): H 7.281 7.281 7.581 -0.300 RESID 50 (Q): N 117.953 117.953 115.779 2.174 RESID 50 (Q): HA 4.249 4.249 4.132 0.117 RESID 50 (Q): CA 55.610 55.610 55.971 -0.361 RESID 50 (Q): CB 30.050 30.050 26.829 3.221 RESID 50 (Q): H 7.930 7.930 7.865 0.065 RESID 51 (P): HA 4.597 4.597 4.331 0.266 RESID 51 (P): CA 63.600 63.600 65.200 -1.600 RESID 51 (P): CB 32.522 32.522 32.051 0.471 RESID 52 (M): N 115.230 115.230 116.524 -1.294 RESID 52 (M): HA 4.513 4.513 4.660 -0.147 RESID 52 (M): CA 55.505 55.505 54.860 0.645 RESID 52 (M): CB 30.920 30.920 33.710 -2.790 RESID 52 (M): H 8.558 8.558 7.873 0.685 RESID 53 (L): N 120.540 120.540 116.752 3.788 RESID 53 (L): HA 4.252 4.252 4.046 0.206 RESID 53 (L): CA 55.690 55.690 55.280 0.410 RESID 53 (L): CB 42.728 42.728 40.727 2.001 RESID 53 (L): H 7.557 7.557 8.005 -0.448 RESID 54 (D): N 121.294 121.294 117.533 3.761 RESID 54 (D): HA 4.640 4.640 4.792 -0.152 RESID 54 (D): CA 52.280 52.280 52.853 -0.573 RESID 54 (D): CB 41.330 41.330 43.489 -2.159 RESID 54 (D): H 7.941 7.941 7.614 0.327 RESID 55 (V): N 118.701 118.701 125.311 -6.610 RESID 55 (V): HA 4.277 4.277 3.891 0.386 RESID 55 (V): CA 62.510 62.510 66.939 -4.429 RESID 55 (V): CB 29.900 29.900 30.120 -0.220 RESID 55 (V): H 8.444 8.444 8.700 -0.256 RESID 56 (P): HA 3.981 3.981 4.157 -0.176 RESID 56 (P): CA 66.840 66.840 65.933 0.906 RESID 56 (P): CB 30.875 30.875 31.188 -0.313 RESID 57 (K): N 114.335 114.335 117.135 -2.800 RESID 57 (K): HA 4.213 4.213 4.059 0.154 RESID 57 (K): CA 60.027 60.027 58.302 1.725 RESID 57 (K): CB 33.700 33.700 31.655 2.045 RESID 57 (K): H 7.224 7.224 8.490 -1.266 RESID 58 (L): N 119.010 119.010 120.945 -1.935 RESID 58 (L): HA 3.714 3.714 3.950 -0.236 RESID 58 (L): CA 57.900 57.900 58.269 -0.369 RESID 58 (L): CB 42.966 42.966 41.642 1.324 RESID 58 (L): H 8.369 8.369 7.596 0.773 RESID 59 (A): N 122.559 122.559 120.215 2.344 RESID 59 (A): HA 3.720 3.720 4.127 -0.407 RESID 59 (A): CA 55.510 55.510 54.498 1.012 RESID 59 (A): CB 19.020 19.020 18.405 0.615 RESID 59 (A): H 8.686 8.686 7.866 0.820 RESID 60 (V): N 118.664 118.664 118.852 -0.188 RESID 60 (V): HA 3.251 3.251 3.833 -0.582 RESID 60 (V): CA 67.397 67.397 64.896 2.501 RESID 60 (V): CB 31.340 31.340 31.447 -0.107 RESID 60 (V): H 7.777 7.777 7.133 0.644 RESID 61 (L): N 118.415 118.415 121.297 -2.882 RESID 61 (L): HA 3.553 3.553 3.858 -0.305 RESID 61 (L): CA 58.150 58.150 58.546 -0.396 RESID 61 (L): CB 40.340 40.340 41.583 -1.243 RESID 61 (L): H 8.328 8.328 8.461 -0.133 RESID 62 (T): N 117.416 117.416 112.761 4.655 RESID 62 (T): HA 4.130 4.130 3.340 0.790 RESID 62 (T): CA 67.220 67.220 65.729 1.491 RESID 62 (T): CB 68.364 68.364 68.071 0.293 RESID 62 (T): H 7.787 7.787 7.475 0.312 RESID 63 (A): N 124.319 124.319 124.481 -0.162 RESID 63 (A): HA 3.746 3.746 3.970 -0.224 RESID 63 (A): CA 56.243 56.243 54.854 1.389 RESID 63 (A): CB 17.121 17.121 18.046 -0.925 RESID 63 (A): H 8.175 8.175 7.335 0.840 RESID 64 (V): N 116.756 116.756 118.706 -1.950 RESID 64 (V): HA 3.324 3.324 3.622 -0.298 RESID 64 (V): CA 66.543 66.543 65.902 0.641 RESID 64 (V): CB 31.340 31.340 31.780 -0.440 RESID 64 (V): H 8.422 8.422 8.067 0.355 RESID 65 (Q): N 120.091 120.091 120.246 -0.155 RESID 65 (Q): HA 4.015 4.015 4.245 -0.230 RESID 65 (Q): CA 59.290 59.290 58.775 0.515 RESID 65 (Q): CB 28.450 28.450 29.051 -0.601 RESID 65 (Q): H 7.924 7.924 7.468 0.456 RESID 66 (I): N 118.358 118.358 120.681 -2.323 RESID 66 (I): HA 3.526 3.526 3.762 -0.236 RESID 66 (I): CA 65.305 65.305 65.333 -0.028 RESID 66 (I): H 8.441 8.441 8.673 -0.232 RESID 67 (A): N 121.518 121.518 121.182 0.336 RESID 67 (A): HA 4.025 4.025 4.000 0.025 RESID 67 (A): CA 55.501 55.501 55.530 -0.029 RESID 67 (A): CB 19.668 19.668 18.286 1.382 RESID 67 (A): H 8.947 8.947 8.187 0.760 RESID 68 (S): N 112.523 112.523 114.617 -2.094 RESID 68 (S): HA 4.174 4.174 4.193 -0.019 RESID 68 (S): CA 61.429 61.429 62.030 -0.601 RESID 68 (S): CB 63.011 63.011 62.862 0.149 RESID 68 (S): H 8.492 8.492 7.834 0.658 RESID 69 (E): N 117.397 117.397 122.779 -5.382 RESID 69 (E): HA 3.998 3.998 4.098 -0.100 RESID 69 (E): CA 59.181 59.181 59.640 -0.459 RESID 69 (E): CB 28.760 28.760 29.692 -0.932 RESID 69 (E): H 7.579 7.579 8.691 -1.112 RESID 70 (Y): N 120.853 120.853 118.544 2.309 RESID 70 (Y): HA 4.352 4.352 4.480 -0.128 RESID 70 (Y): CA 60.530 60.530 60.563 -0.034 RESID 70 (Y): CB 38.480 38.480 38.544 -0.064 RESID 70 (Y): H 8.635 8.635 8.072 0.563 RESID 71 (L): N 119.400 119.400 122.011 -2.611 RESID 71 (L): HA 3.554 3.554 3.965 -0.411 RESID 71 (L): CA 58.368 58.368 58.266 0.102 RESID 71 (L): CB 40.564 40.564 42.028 -1.464 RESID 71 (L): H 8.836 8.836 8.376 0.460 RESID 72 (K): N 119.127 119.127 116.634 2.493 RESID 72 (K): HA 4.095 4.095 4.340 -0.245 RESID 72 (K): CA 59.780 59.780 58.669 1.111 RESID 72 (K): CB 32.640 32.640 31.921 0.719 RESID 72 (K): H 7.957 7.957 8.127 -0.170 RESID 73 (L): N 122.487 122.487 120.948 1.539 RESID 73 (L): HA 4.127 4.127 4.679 -0.552 RESID 73 (L): CA 57.340 57.340 56.647 0.693 RESID 73 (L): CB 41.020 41.020 42.796 -1.776 RESID 73 (L): H 8.033 8.033 7.583 0.450 RESID 74 (K): N 120.309 120.309 119.552 0.757 RESID 74 (K): HA 3.759 3.759 4.129 -0.370 RESID 74 (K): CA 60.700 60.700 59.455 1.245 RESID 74 (K): CB 32.140 32.140 32.204 -0.064 RESID 74 (K): H 8.750 8.750 7.827 0.923 RESID 75 (E): N 118.296 118.296 119.448 -1.152 RESID 75 (E): HA 4.098 4.098 4.165 -0.067 RESID 75 (E): CA 59.330 59.330 58.785 0.545 RESID 75 (E): CB 29.500 29.500 29.463 0.037 RESID 75 (E): H 7.274 7.274 8.079 -0.805 RESID 76 (E): N 120.788 120.788 119.793 0.995 RESID 76 (E): HA 4.152 4.152 4.028 0.124 RESID 76 (E): CA 59.082 59.082 58.463 0.619 RESID 76 (E): CB 29.235 29.235 29.071 0.164 RESID 76 (E): H 7.756 7.756 7.839 -0.083 RESID 77 (Y): N 121.399 121.399 122.254 -0.855 RESID 77 (Y): HA 4.210 4.210 4.077 0.133 RESID 77 (Y): CA 61.704 61.704 60.267 1.437 RESID 77 (Y): CB 38.889 38.889 38.149 0.740 RESID 77 (Y): H 9.401 9.401 7.636 1.765 RESID 78 (Q): N 118.068 118.068 117.487 0.581 RESID 78 (Q): HA 3.784 3.784 3.662 0.122 RESID 78 (Q): CA 58.915 58.915 58.693 0.222 RESID 78 (Q): CB 27.880 27.880 28.438 -0.558 RESID 78 (Q): H 8.169 8.169 7.677 0.492 RESID 79 (R): N 118.446 118.446 120.815 -2.369 RESID 79 (R): HA 4.045 4.045 4.014 0.031 RESID 79 (R): CA 59.310 59.310 59.567 -0.257 RESID 79 (R): CB 30.220 30.220 30.364 -0.145 RESID 79 (R): H 7.814 7.814 7.894 -0.080 RESID 80 (L): N 121.039 121.039 115.423 5.616 RESID 80 (L): HA 4.130 4.130 4.698 -0.568 RESID 80 (L): CA 57.689 57.689 57.303 0.386 RESID 80 (L): CB 41.670 41.670 41.646 0.024 RESID 80 (L): H 7.989 7.989 8.233 -0.244 RESID 81 (R): N 117.498 117.498 119.426 -1.928 RESID 81 (R): HA 3.717 3.717 4.032 -0.315 RESID 81 (R): CA 59.030 59.030 59.054 -0.024 RESID 81 (R): CB 29.500 29.500 29.891 -0.391 RESID 81 (R): H 8.241 8.241 7.812 0.429 RESID 82 (E): N 117.300 117.300 117.867 -0.567 RESID 82 (E): HA 4.060 4.060 4.147 -0.087 RESID 82 (E): CA 58.205 58.205 58.537 -0.332 RESID 82 (E): CB 29.539 29.539 28.834 0.705 RESID 82 (E): H 7.671 7.671 8.374 -0.703 RESID 83 (Q): N 117.205 117.205 117.564 -0.359 RESID 83 (Q): HA 4.192 4.192 4.281 -0.089 RESID 83 (Q): CA 56.940 56.940 57.176 -0.236 RESID 83 (Q): CB 29.110 29.110 29.113 -0.002 RESID 83 (Q): H 7.745 7.745 7.511 0.234 RESID 84 (L): N 120.465 120.465 120.075 0.390 RESID 84 (L): HA 4.301 4.301 4.368 -0.067 RESID 84 (L): CA 55.180 55.180 54.769 0.411 RESID 84 (L): CB 42.190 42.190 41.718 0.472 RESID 84 (L): H 7.500 7.500 7.382 0.118 RESID 85 (K): N 126.524 126.524 119.729 6.795 RESID 85 (K): HA 4.063 4.063 4.555 -0.492 RESID 85 (K): CA 57.499 57.499 55.210 2.289 RESID 85 (K): CB 33.640 33.640 33.804 -0.164 RESID 85 (K): H 7.525 7.525 7.224 0.301 N HA C CA CB H RESID 9 (K): 0.824 0.259 ----- -0.685 2.010 0.095 RESID 10 (T): 0.881 -0.030 ----- 0.612 0.033 0.396 RESID 11 (R): -0.505 -0.113 ----- -0.054 0.030 -0.175 RESID 12 (V): 1.539 -0.066 ----- 0.610 0.003 -0.330 RESID 13 (S): -0.970 0.007 ----- -0.178 -0.607 0.018 RESID 14 (V): -0.812 -0.222 ----- -3.403 0.360 0.092 RESID 15 (R): -0.244 0.119 ----- -0.652 0.520 -0.045 RESID 16 (I): -1.921 -0.214 ----- 0.329 1.828 -0.102 RESID 17 (Y): 8.095 -0.360 ----- 0.205 2.534 1.058 RESID 18 (G): -1.512 ----- ----- 0.680 ----- -0.007 RESID 19 (Q): -2.389 0.160 ----- -1.107 1.904 -0.048 RESID 20 (D): 0.355 0.458 ----- 0.578 0.935 -0.064 RESID 21 (Y): -4.823 -0.253 ----- 0.920 -0.537 0.153 RESID 22 (T): -1.610 -1.032 ----- 1.879 -0.455 0.366 RESID 23 (I): 7.025 -0.516 ----- 0.176 -3.765 0.181 RESID 24 (V): 6.660 0.731 ----- -2.816 1.800 -0.068 RESID 25 (G): -3.476 ----- ----- 1.362 ----- -0.292 RESID 26 (A): -0.539 0.275 ----- -0.464 2.701 0.347 RESID 27 (E): -2.575 -0.160 ----- -1.066 -0.418 -0.146 RESID 28 (S): 0.937 -0.270 ----- 0.012 ----- 0.880 RESID 29 (P): ----- -0.076 ----- 0.032 -0.189 ----- RESID 30 (A): -2.681 -0.141 ----- 0.617 0.112 -0.286 RESID 31 (H): 0.895 -0.027 ----- 0.963 0.312 -0.225 RESID 32 (I): 3.548 -0.538 ----- -0.036 -1.476 -0.282 RESID 33 (R): -0.107 -0.457 ----- 2.572 -0.920 1.192 RESID 34 (L): 1.482 -0.211 ----- -0.145 -0.216 -0.156 RESID 35 (V): 4.439 -0.346 ----- 0.406 0.622 0.567 RESID 36 (A): -0.777 -0.230 ----- 0.646 0.216 0.354 RESID 37 (A): -1.650 0.152 ----- 0.439 -0.592 0.225 RESID 38 (F): 0.788 0.231 ----- 0.167 -0.071 -0.342 RESID 39 (V): 1.187 -0.041 ----- 0.852 0.692 0.610 RESID 40 (D): 1.086 0.038 ----- 1.207 2.396 0.977 RESID 41 (D): 2.295 -0.040 ----- 1.416 -1.238 1.208 RESID 42 (K): 1.153 -0.246 ----- -0.865 -0.993 0.312 RESID 43 (M): 6.976 -0.451 ----- -2.239 2.050 0.376 RESID 44 (H): -5.111 -0.509 ----- 2.267 -3.680 0.253 RESID 45 (E): 3.404 -0.040 ----- 1.637 0.423 0.376 RESID 46 (F): -2.498 -0.217 ----- 0.683 -0.266 0.485 RESID 47 (S): 1.697 -0.135 ----- -0.178 0.561 0.263 RESID 48 (E): -0.669 -0.251 ----- 1.241 -0.174 0.204 RESID 49 (K): -1.806 0.019 ----- 0.787 0.380 -0.300 RESID 50 (Q): 2.174 0.117 ----- -0.361 3.221 0.065 RESID 51 (P): ----- 0.266 ----- -1.600 0.471 ----- RESID 52 (M): -1.294 -0.147 ----- 0.645 -2.790 0.685 RESID 53 (L): 3.788 0.206 ----- 0.410 2.001 -0.448 RESID 54 (D): 3.761 -0.152 ----- -0.573 -2.159 0.327 RESID 55 (V): -6.610 0.386 ----- -4.429 -0.220 -0.256 RESID 56 (P): ----- -0.176 ----- 0.906 -0.313 ----- RESID 57 (K): -2.800 0.154 ----- 1.725 2.045 -1.266 RESID 58 (L): -1.935 -0.236 ----- -0.369 1.324 0.773 RESID 59 (A): 2.344 -0.407 ----- 1.012 0.615 0.820 RESID 60 (V): -0.188 -0.582 ----- 2.501 -0.107 0.644 RESID 61 (L): -2.882 -0.305 ----- -0.396 -1.243 -0.133 RESID 62 (T): 4.655 0.790 ----- 1.491 0.293 0.312 RESID 63 (A): -0.162 -0.224 ----- 1.389 -0.925 0.840 RESID 64 (V): -1.950 -0.298 ----- 0.641 -0.440 0.355 RESID 65 (Q): -0.155 -0.230 ----- 0.515 -0.601 0.456 RESID 66 (I): -2.323 -0.236 ----- -0.028 ----- -0.232 RESID 67 (A): 0.336 0.025 ----- -0.029 1.382 0.760 RESID 68 (S): -2.094 -0.019 ----- -0.601 0.149 0.658 RESID 69 (E): -5.382 -0.100 ----- -0.459 -0.932 -1.112 RESID 70 (Y): 2.309 -0.128 ----- -0.034 -0.064 0.563 RESID 71 (L): -2.611 -0.411 ----- 0.102 -1.464 0.460 RESID 72 (K): 2.493 -0.245 ----- 1.111 0.719 -0.170 RESID 73 (L): 1.539 -0.552 ----- 0.693 -1.776 0.450 RESID 74 (K): 0.757 -0.370 ----- 1.245 -0.064 0.923 RESID 75 (E): -1.152 -0.067 ----- 0.545 0.037 -0.805 RESID 76 (E): 0.995 0.124 ----- 0.619 0.164 -0.083 RESID 77 (Y): -0.855 0.133 ----- 1.437 0.740 1.765 RESID 78 (Q): 0.581 0.122 ----- 0.222 -0.558 0.492 RESID 79 (R): -2.369 0.031 ----- -0.257 -0.145 -0.080 RESID 80 (L): 5.616 -0.568 ----- 0.386 0.024 -0.244 RESID 81 (R): -1.928 -0.315 ----- -0.024 -0.391 0.429 RESID 82 (E): -0.567 -0.087 ----- -0.332 0.705 -0.703 RESID 83 (Q): -0.359 -0.089 ----- -0.236 -0.002 0.234 RESID 84 (L): 0.390 -0.067 ----- 0.411 0.472 0.118 RESID 85 (K): 6.795 -0.492 ----- 2.289 -0.164 0.301 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 74 Average Difference: -0.264 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 80 Average Difference: 0.111 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 78 Average Difference: -0.265 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 74 Average Difference: -0.085 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 74 Average Difference: -0.203 +/- 0.519 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.396 4.396 4.636 -0.240 RESID 8 (P): CA 63.046 63.046 62.038 1.008 RESID 8 (P): CB 32.151 32.151 32.998 -0.847 RESID 9 (K): N 121.282 121.282 120.117 1.165 RESID 9 (K): HA 4.373 4.373 4.164 0.209 RESID 9 (K): CA 56.140 56.140 56.756 -0.616 RESID 9 (K): CB 33.680 33.680 31.067 2.613 RESID 9 (K): H 8.363 8.363 8.397 -0.034 RESID 10 (T): N 117.787 117.787 117.882 -0.095 RESID 10 (T): HA 4.357 4.357 4.481 -0.124 RESID 10 (T): CA 61.620 61.620 60.322 1.298 RESID 10 (T): CB 70.393 70.393 70.441 -0.048 RESID 10 (T): H 8.675 8.675 8.018 0.657 RESID 11 (R): N 123.980 123.980 123.147 0.833 RESID 11 (R): HA 5.043 5.043 5.081 -0.038 RESID 11 (R): CA 55.142 55.142 55.308 -0.166 RESID 11 (R): CB 32.130 32.130 31.702 0.428 RESID 11 (R): H 8.322 8.322 8.473 -0.151 RESID 12 (V): N 124.311 124.311 123.548 0.763 RESID 12 (V): HA 4.410 4.410 4.479 -0.069 RESID 12 (V): CA 60.866 60.866 60.426 0.440 RESID 12 (V): CB 35.447 35.447 35.253 0.194 RESID 12 (V): H 8.853 8.853 9.128 -0.275 RESID 13 (S): N 122.286 122.286 123.608 -1.322 RESID 13 (S): HA 5.435 5.435 5.537 -0.102 RESID 13 (S): CA 57.199 57.199 57.023 0.177 RESID 13 (S): CB 63.535 63.535 63.467 0.068 RESID 13 (S): H 8.581 8.581 8.471 0.110 RESID 14 (V): N 119.340 119.340 120.321 -0.981 RESID 14 (V): HA 4.491 4.491 4.511 -0.020 RESID 14 (V): CA 56.271 56.271 59.610 -3.339 RESID 14 (V): CB 35.709 35.709 35.443 0.266 RESID 14 (V): H 9.154 9.154 8.937 0.217 RESID 15 (R): N 123.689 123.689 125.948 -2.259 RESID 15 (R): HA 5.333 5.333 4.704 0.629 RESID 15 (R): CA 54.830 54.830 55.874 -1.044 RESID 15 (R): CB 31.780 31.780 30.691 1.089 RESID 15 (R): H 8.467 8.467 8.550 -0.083 RESID 16 (I): N 125.117 125.117 126.328 -1.211 RESID 16 (I): HA 4.189 4.189 4.413 -0.224 RESID 16 (I): CA 61.240 61.240 60.823 0.417 RESID 16 (I): CB 41.680 41.680 40.056 1.624 RESID 16 (I): H 9.174 9.174 8.988 0.186 RESID 17 (Y): N 137.064 137.064 128.377 8.687 RESID 17 (Y): HA 3.836 3.836 4.159 -0.323 RESID 17 (Y): CA 59.876 59.876 60.462 -0.587 RESID 17 (Y): CB 39.379 39.379 37.730 1.649 RESID 17 (Y): H 10.623 10.623 9.995 0.628 RESID 18 (G): N 102.991 102.991 103.610 -0.619 RESID 18 (G): CA 45.674 45.674 44.939 0.735 RESID 18 (G): H 8.604 8.604 8.288 0.316 RESID 19 (Q): N 119.104 119.104 120.712 -1.608 RESID 19 (Q): HA 4.566 4.566 4.595 -0.029 RESID 19 (Q): CA 53.719 53.719 54.031 -0.312 RESID 19 (Q): CB 32.230 32.230 30.679 1.551 RESID 19 (Q): H 7.724 7.724 7.852 -0.128 RESID 20 (D): N 121.913 121.913 120.262 1.651 RESID 20 (D): HA 5.340 5.340 5.226 0.114 RESID 20 (D): CA 54.370 54.370 52.559 1.811 RESID 20 (D): CB 42.600 42.600 42.393 0.207 RESID 20 (D): H 8.217 8.217 8.180 0.037 RESID 21 (Y): N 120.801 120.801 120.486 0.315 RESID 21 (Y): HA 4.538 4.538 4.740 -0.202 RESID 21 (Y): CA 57.640 57.640 55.746 1.894 RESID 21 (Y): CB 42.201 42.201 42.748 -0.547 RESID 21 (Y): H 9.330 9.330 8.799 0.531 RESID 22 (T): N 118.813 118.813 118.688 0.125 RESID 22 (T): HA 4.390 4.390 5.070 -0.680 RESID 22 (T): CA 63.230 63.230 61.914 1.316 RESID 22 (T): CB 69.380 69.380 68.482 0.898 RESID 22 (T): H 8.888 8.888 8.622 0.266 RESID 23 (I): N 129.291 129.291 122.109 7.182 RESID 23 (I): HA 4.268 4.268 4.799 -0.531 RESID 23 (I): CA 59.121 59.121 58.949 0.172 RESID 23 (I): CB 37.060 37.060 41.071 -4.011 RESID 23 (I): H 9.212 9.212 9.071 0.141 RESID 24 (V): N 127.112 127.112 121.509 5.603 RESID 24 (V): HA 5.073 5.073 4.276 0.797 RESID 24 (V): CA 60.246 60.246 62.745 -2.499 RESID 24 (V): CB 33.415 33.415 31.767 1.648 RESID 24 (V): H 8.345 8.345 8.417 -0.072 RESID 25 (G): N 113.745 113.745 116.221 -2.476 RESID 25 (G): CA 45.920 45.920 45.423 0.497 RESID 25 (G): H 8.540 8.540 8.304 0.236 RESID 26 (A): N 123.321 123.321 124.191 -0.870 RESID 26 (A): HA 4.644 4.644 4.517 0.127 RESID 26 (A): CA 51.639 51.639 52.501 -0.862 RESID 26 (A): CB 19.725 19.725 19.104 0.621 RESID 26 (A): H 8.593 8.593 8.108 0.485 RESID 27 (E): N 118.135 118.135 119.318 -1.183 RESID 27 (E): HA 4.302 4.302 4.279 0.023 RESID 27 (E): CA 55.670 55.670 57.492 -1.822 RESID 27 (E): CB 30.724 30.724 30.050 0.674 RESID 27 (E): H 8.120 8.120 8.453 -0.333 RESID 28 (S): N 115.651 115.651 110.562 5.089 RESID 28 (S): HA 4.700 4.700 4.689 0.011 RESID 28 (S): CA 56.044 56.044 56.619 -0.575 RESID 28 (S): H 8.723 8.723 7.700 1.023 RESID 29 (P): HA 4.111 4.111 4.443 -0.332 RESID 29 (P): CA 65.792 65.792 64.705 1.087 RESID 29 (P): CB 31.750 31.750 32.167 -0.417 RESID 30 (A): N 117.252 117.252 119.027 -1.775 RESID 30 (A): HA 4.028 4.028 4.320 -0.292 RESID 30 (A): CA 55.258 55.258 53.535 1.723 RESID 30 (A): CB 18.240 18.240 19.016 -0.776 RESID 30 (A): H 7.994 7.994 7.687 0.307 RESID 31 (H): N 119.161 119.161 119.455 -0.294 RESID 31 (H): HA 4.278 4.278 4.409 -0.131 RESID 31 (H): CA 59.697 59.697 59.352 0.345 RESID 31 (H): CB 30.320 30.320 30.982 -0.662 RESID 31 (H): H 7.902 7.902 7.604 0.298 RESID 32 (I): N 118.000 118.000 115.923 2.077 RESID 32 (I): HA 3.478 3.478 3.784 -0.306 RESID 32 (I): CA 63.480 63.480 64.343 -0.862 RESID 32 (I): CB 36.290 36.290 37.572 -1.282 RESID 32 (I): H 8.092 8.092 8.208 -0.116 RESID 33 (R): N 118.612 118.612 119.683 -1.071 RESID 33 (R): HA 3.911 3.911 4.126 -0.215 RESID 33 (R): CA 60.741 60.741 59.208 1.533 RESID 33 (R): CB 29.839 29.839 30.008 -0.169 RESID 33 (R): H 8.436 8.436 8.200 0.236 RESID 34 (L): N 122.935 122.935 116.836 6.099 RESID 34 (L): HA 4.154 4.154 4.329 -0.175 RESID 34 (L): CA 57.400 57.400 57.176 0.224 RESID 34 (L): CB 41.998 41.998 41.004 0.994 RESID 34 (L): H 7.565 7.565 7.427 0.138 RESID 35 (V): N 121.579 121.579 120.949 0.630 RESID 35 (V): HA 3.333 3.333 3.515 -0.182 RESID 35 (V): CA 66.440 66.440 67.225 -0.785 RESID 35 (V): CB 31.149 31.149 30.983 0.166 RESID 35 (V): H 8.414 8.414 7.382 1.032 RESID 36 (A): N 121.368 121.368 121.739 -0.371 RESID 36 (A): HA 3.794 3.794 4.052 -0.258 RESID 36 (A): CA 55.555 55.555 55.218 0.337 RESID 36 (A): CB 18.310 18.310 17.878 0.432 RESID 36 (A): H 8.791 8.791 7.804 0.987 RESID 37 (A): N 119.373 119.373 120.984 -1.611 RESID 37 (A): HA 4.305 4.305 4.037 0.268 RESID 37 (A): CA 54.825 54.825 54.824 0.001 RESID 37 (A): CB 18.020 18.020 18.441 -0.421 RESID 37 (A): H 7.648 7.648 7.807 -0.159 RESID 38 (F): N 120.906 120.906 119.949 0.957 RESID 38 (F): HA 4.449 4.449 4.196 0.253 RESID 38 (F): CA 61.148 61.148 61.910 -0.762 RESID 38 (F): CB 39.350 39.350 39.409 -0.059 RESID 38 (F): H 7.923 7.923 7.762 0.161 RESID 39 (V): N 119.731 119.731 119.022 0.709 RESID 39 (V): HA 3.219 3.219 3.610 -0.391 RESID 39 (V): CA 67.520 67.520 66.859 0.661 RESID 39 (V): CB 32.059 32.059 31.604 0.455 RESID 39 (V): H 8.482 8.482 7.907 0.575 RESID 40 (D): N 120.200 120.200 120.033 0.167 RESID 40 (D): HA 4.449 4.449 4.380 0.069 RESID 40 (D): CA 58.600 58.600 57.997 0.603 RESID 40 (D): CB 43.300 43.300 41.024 2.276 RESID 40 (D): H 8.851 8.851 8.529 0.322 RESID 41 (D): N 120.967 120.967 119.252 1.715 RESID 41 (D): HA 4.532 4.532 4.380 0.152 RESID 41 (D): CA 57.860 57.860 56.882 0.978 RESID 41 (D): CB 40.560 40.560 40.969 -0.409 RESID 41 (D): H 8.743 8.743 8.077 0.666 RESID 42 (K): N 120.600 120.600 120.181 0.419 RESID 42 (K): HA 3.967 3.967 4.482 -0.515 RESID 42 (K): CA 57.880 57.880 58.877 -0.996 RESID 42 (K): CB 31.440 31.440 32.405 -0.965 RESID 42 (K): H 7.990 7.990 7.377 0.613 RESID 43 (M): N 119.600 119.600 115.984 3.616 RESID 43 (M): HA 3.957 3.957 4.316 -0.359 RESID 43 (M): CA 55.600 55.600 59.046 -3.446 RESID 43 (M): CB 33.950 33.950 32.958 0.992 RESID 43 (M): H 8.844 8.844 8.186 0.658 RESID 44 (H): N 115.981 115.981 117.152 -1.171 RESID 44 (H): HA 4.408 4.408 4.545 -0.137 RESID 44 (H): CA 61.250 61.250 59.685 1.565 RESID 44 (H): CB 28.045 28.045 30.622 -2.577 RESID 44 (H): H 8.296 8.296 7.564 0.732 RESID 45 (E): N 122.501 122.501 119.739 2.762 RESID 45 (E): HA 4.034 4.034 4.076 -0.042 RESID 45 (E): CA 59.580 59.580 59.003 0.577 RESID 45 (E): CB 29.533 29.533 28.911 0.622 RESID 45 (E): H 8.399 8.399 8.081 0.318 RESID 46 (F): N 118.451 118.451 118.934 -0.483 RESID 46 (F): HA 4.183 4.183 4.624 -0.441 RESID 46 (F): CA 61.689 61.689 58.280 3.409 RESID 46 (F): CB 38.979 38.979 38.920 0.059 RESID 46 (F): H 8.320 8.320 7.795 0.525 RESID 47 (S): N 114.878 114.878 114.881 -0.003 RESID 47 (S): HA 4.111 4.111 4.321 -0.210 RESID 47 (S): CA 60.281 60.281 60.758 -0.477 RESID 47 (S): CB 63.321 63.321 63.264 0.057 RESID 47 (S): H 8.278 8.278 7.429 0.849 RESID 48 (E): N 118.579 118.579 119.514 -0.935 RESID 48 (E): HA 4.059 4.059 4.350 -0.291 RESID 48 (E): CA 58.641 58.641 57.365 1.276 RESID 48 (E): CB 29.720 29.720 29.638 0.082 RESID 48 (E): H 7.651 7.651 7.692 -0.041 RESID 49 (K): N 116.048 116.048 119.114 -3.066 RESID 49 (K): HA 4.211 4.211 4.272 -0.061 RESID 49 (K): CA 57.580 57.580 56.379 1.201 RESID 49 (K): CB 33.450 33.450 33.157 0.293 RESID 49 (K): H 7.281 7.281 7.428 -0.147 RESID 50 (Q): N 117.953 117.953 116.007 1.946 RESID 50 (Q): HA 4.249 4.249 4.132 0.117 RESID 50 (Q): CA 55.610 55.610 55.899 -0.289 RESID 50 (Q): CB 30.050 30.050 26.889 3.161 RESID 50 (Q): H 7.930 7.930 8.284 -0.354 RESID 51 (P): HA 4.597 4.597 4.292 0.305 RESID 51 (P): CA 63.600 63.600 64.908 -1.308 RESID 51 (P): CB 32.522 32.522 31.977 0.545 RESID 52 (M): N 115.230 115.230 115.009 0.221 RESID 52 (M): HA 4.513 4.513 4.591 -0.078 RESID 52 (M): CA 55.505 55.505 54.629 0.876 RESID 52 (M): CB 30.920 30.920 33.275 -2.355 RESID 52 (M): H 8.558 8.558 7.940 0.618 RESID 53 (L): N 120.540 120.540 119.207 1.333 RESID 53 (L): HA 4.252 4.252 4.010 0.242 RESID 53 (L): CA 55.690 55.690 54.938 0.752 RESID 53 (L): CB 42.728 42.728 41.097 1.631 RESID 53 (L): H 7.557 7.557 7.869 -0.312 RESID 54 (D): N 121.294 121.294 118.114 3.180 RESID 54 (D): HA 4.640 4.640 4.862 -0.222 RESID 54 (D): CA 52.280 52.280 52.872 -0.592 RESID 54 (D): CB 41.330 41.330 42.950 -1.620 RESID 54 (D): H 7.941 7.941 7.765 0.176 RESID 55 (V): N 118.701 118.701 124.267 -5.566 RESID 55 (V): HA 4.277 4.277 3.887 0.390 RESID 55 (V): CA 62.510 62.510 66.352 -3.842 RESID 55 (V): CB 29.900 29.900 29.942 -0.042 RESID 55 (V): H 8.444 8.444 8.675 -0.231 RESID 56 (P): HA 3.981 3.981 4.088 -0.107 RESID 56 (P): CA 66.840 66.840 65.638 1.202 RESID 56 (P): CB 30.875 30.875 30.960 -0.085 RESID 57 (K): N 114.335 114.335 117.021 -2.686 RESID 57 (K): HA 4.213 4.213 4.120 0.093 RESID 57 (K): CA 60.027 60.027 57.703 2.324 RESID 57 (K): CB 33.700 33.700 31.652 2.048 RESID 57 (K): H 7.224 7.224 7.634 -0.410 RESID 58 (L): N 119.010 119.010 119.716 -0.706 RESID 58 (L): HA 3.714 3.714 4.136 -0.422 RESID 58 (L): CA 57.900 57.900 57.216 0.684 RESID 58 (L): CB 42.966 42.966 42.188 0.778 RESID 58 (L): H 8.369 8.369 7.802 0.567 RESID 59 (A): N 122.559 122.559 122.183 0.376 RESID 59 (A): HA 3.720 3.720 3.962 -0.242 RESID 59 (A): CA 55.510 55.510 54.885 0.625 RESID 59 (A): CB 19.020 19.020 18.300 0.720 RESID 59 (A): H 8.686 8.686 7.565 1.121 RESID 60 (V): N 118.664 118.664 117.893 0.771 RESID 60 (V): HA 3.251 3.251 3.810 -0.559 RESID 60 (V): CA 67.397 67.397 65.238 2.159 RESID 60 (V): CB 31.340 31.340 31.358 -0.018 RESID 60 (V): H 7.777 7.777 7.829 -0.052 RESID 61 (L): N 118.415 118.415 120.573 -2.158 RESID 61 (L): HA 3.553 3.553 4.066 -0.513 RESID 61 (L): CA 58.150 58.150 57.862 0.288 RESID 61 (L): CB 40.340 40.340 41.491 -1.151 RESID 61 (L): H 8.328 8.328 7.249 1.079 RESID 62 (T): N 117.416 117.416 113.552 3.864 RESID 62 (T): HA 4.130 4.130 3.885 0.245 RESID 62 (T): CA 67.220 67.220 65.817 1.403 RESID 62 (T): CB 68.364 68.364 68.008 0.356 RESID 62 (T): H 7.787 7.787 8.046 -0.259 RESID 63 (A): N 124.319 124.319 124.204 0.115 RESID 63 (A): HA 3.746 3.746 4.073 -0.327 RESID 63 (A): CA 56.243 56.243 54.992 1.251 RESID 63 (A): CB 17.121 17.121 18.027 -0.906 RESID 63 (A): H 8.175 8.175 7.647 0.528 RESID 64 (V): N 116.756 116.756 119.139 -2.383 RESID 64 (V): HA 3.324 3.324 3.712 -0.388 RESID 64 (V): CA 66.543 66.543 65.447 1.096 RESID 64 (V): CB 31.340 31.340 31.686 -0.346 RESID 64 (V): H 8.422 8.422 7.517 0.905 RESID 65 (Q): N 120.091 120.091 120.497 -0.406 RESID 65 (Q): HA 4.015 4.015 4.107 -0.092 RESID 65 (Q): CA 59.290 59.290 59.176 0.114 RESID 65 (Q): CB 28.450 28.450 28.731 -0.281 RESID 65 (Q): H 7.924 7.924 7.790 0.134 RESID 66 (I): N 118.358 118.358 120.157 -1.799 RESID 66 (I): HA 3.526 3.526 3.839 -0.313 RESID 66 (I): CA 65.305 65.305 64.698 0.607 RESID 66 (I): H 8.441 8.441 8.239 0.202 RESID 67 (A): N 121.518 121.518 121.865 -0.347 RESID 67 (A): HA 4.025 4.025 3.965 0.060 RESID 67 (A): CA 55.501 55.501 55.610 -0.109 RESID 67 (A): CB 19.668 19.668 18.255 1.413 RESID 67 (A): H 8.947 8.947 8.223 0.724 RESID 68 (S): N 112.523 112.523 114.270 -1.747 RESID 68 (S): HA 4.174 4.174 4.154 0.020 RESID 68 (S): CA 61.429 61.429 61.962 -0.533 RESID 68 (S): CB 63.011 63.011 62.641 0.370 RESID 68 (S): H 8.492 8.492 8.121 0.371 RESID 69 (E): N 117.397 117.397 121.929 -4.532 RESID 69 (E): HA 3.998 3.998 4.160 -0.162 RESID 69 (E): CA 59.181 59.181 58.921 0.260 RESID 69 (E): CB 28.760 28.760 29.451 -0.691 RESID 69 (E): H 7.579 7.579 7.803 -0.224 RESID 70 (Y): N 120.853 120.853 118.058 2.795 RESID 70 (Y): HA 4.352 4.352 4.477 -0.125 RESID 70 (Y): CA 60.530 60.530 60.527 0.003 RESID 70 (Y): CB 38.480 38.480 38.959 -0.479 RESID 70 (Y): H 8.635 8.635 7.888 0.747 RESID 71 (L): N 119.400 119.400 120.291 -0.891 RESID 71 (L): HA 3.554 3.554 3.944 -0.390 RESID 71 (L): CA 58.368 58.368 58.019 0.349 RESID 71 (L): CB 40.564 40.564 41.932 -1.368 RESID 71 (L): H 8.836 8.836 8.496 0.340 RESID 72 (K): N 119.127 119.127 118.310 0.817 RESID 72 (K): HA 4.095 4.095 4.102 -0.007 RESID 72 (K): CA 59.780 59.780 58.925 0.855 RESID 72 (K): CB 32.640 32.640 32.213 0.427 RESID 72 (K): H 7.957 7.957 7.797 0.160 RESID 73 (L): N 122.487 122.487 121.104 1.383 RESID 73 (L): HA 4.127 4.127 4.235 -0.108 RESID 73 (L): CA 57.340 57.340 56.919 0.421 RESID 73 (L): CB 41.020 41.020 42.478 -1.458 RESID 73 (L): H 8.033 8.033 7.529 0.504 RESID 74 (K): N 120.309 120.309 119.041 1.268 RESID 74 (K): HA 3.759 3.759 4.027 -0.268 RESID 74 (K): CA 60.700 60.700 59.450 1.250 RESID 74 (K): CB 32.140 32.140 32.019 0.121 RESID 74 (K): H 8.750 8.750 7.917 0.833 RESID 75 (E): N 118.296 118.296 118.605 -0.309 RESID 75 (E): HA 4.098 4.098 4.132 -0.034 RESID 75 (E): CA 59.330 59.330 58.900 0.430 RESID 75 (E): CB 29.500 29.500 29.169 0.331 RESID 75 (E): H 7.274 7.274 7.867 -0.594 RESID 76 (E): N 120.788 120.788 120.629 0.159 RESID 76 (E): HA 4.152 4.152 4.050 0.102 RESID 76 (E): CA 59.082 59.082 59.135 -0.053 RESID 76 (E): CB 29.235 29.235 29.093 0.141 RESID 76 (E): H 7.756 7.756 7.474 0.282 RESID 77 (Y): N 121.399 121.399 120.352 1.047 RESID 77 (Y): HA 4.210 4.210 4.096 0.114 RESID 77 (Y): CA 61.704 61.704 60.684 1.020 RESID 77 (Y): CB 38.889 38.889 38.306 0.583 RESID 77 (Y): H 9.401 9.401 7.687 1.714 RESID 78 (Q): N 118.068 118.068 116.947 1.121 RESID 78 (Q): HA 3.784 3.784 3.638 0.146 RESID 78 (Q): CA 58.915 58.915 58.197 0.718 RESID 78 (Q): CB 27.880 27.880 28.137 -0.257 RESID 78 (Q): H 8.169 8.169 7.846 0.323 RESID 79 (R): N 118.446 118.446 121.836 -3.390 RESID 79 (R): HA 4.045 4.045 4.321 -0.276 RESID 79 (R): CA 59.310 59.310 58.304 1.006 RESID 79 (R): CB 30.220 30.220 29.877 0.343 RESID 79 (R): H 7.814 7.814 7.753 0.061 RESID 80 (L): N 121.039 121.039 119.428 1.611 RESID 80 (L): HA 4.130 4.130 4.184 -0.054 RESID 80 (L): CA 57.689 57.689 57.508 0.181 RESID 80 (L): CB 41.670 41.670 42.085 -0.415 RESID 80 (L): H 7.989 7.989 8.247 -0.258 RESID 81 (R): N 117.498 117.498 117.161 0.337 RESID 81 (R): HA 3.717 3.717 4.152 -0.435 RESID 81 (R): CA 59.030 59.030 58.399 0.631 RESID 81 (R): CB 29.500 29.500 30.270 -0.770 RESID 81 (R): H 8.241 8.241 7.739 0.502 RESID 82 (E): N 117.300 117.300 119.621 -2.321 RESID 82 (E): HA 4.060 4.060 4.033 0.027 RESID 82 (E): CA 58.205 58.205 59.006 -0.801 RESID 82 (E): CB 29.539 29.539 28.907 0.632 RESID 82 (E): H 7.671 7.671 8.171 -0.500 RESID 83 (Q): N 117.205 117.205 116.248 0.957 RESID 83 (Q): HA 4.192 4.192 4.237 -0.045 RESID 83 (Q): CA 56.940 56.940 57.033 -0.094 RESID 83 (Q): CB 29.110 29.110 28.928 0.182 RESID 83 (Q): H 7.745 7.745 7.571 0.174 RESID 84 (L): N 120.465 120.465 120.644 -0.179 RESID 84 (L): HA 4.301 4.301 4.448 -0.147 RESID 84 (L): CA 55.180 55.180 54.302 0.878 RESID 84 (L): CB 42.190 42.190 42.407 -0.218 RESID 84 (L): H 7.500 7.500 7.484 0.016 RESID 85 (K): N 126.524 126.524 117.656 8.868 RESID 85 (K): HA 4.063 4.063 4.533 -0.470 RESID 85 (K): CA 57.499 57.499 54.835 2.664 RESID 85 (K): CB 33.640 33.640 34.429 -0.789 RESID 85 (K): H 7.525 7.525 7.286 0.239 N HA C CA CB H RESID 9 (K): 1.165 0.209 ----- -0.616 2.613 -0.034 RESID 10 (T): -0.095 -0.124 ----- 1.298 -0.048 0.657 RESID 11 (R): 0.833 -0.038 ----- -0.166 0.428 -0.151 RESID 12 (V): 0.763 -0.069 ----- 0.440 0.194 -0.275 RESID 13 (S): -1.322 -0.102 ----- 0.177 0.068 0.110 RESID 14 (V): -0.981 -0.020 ----- -3.339 0.266 0.217 RESID 15 (R): -2.259 0.629 ----- -1.044 1.089 -0.083 RESID 16 (I): -1.211 -0.224 ----- 0.417 1.624 0.186 RESID 17 (Y): 8.687 -0.323 ----- -0.587 1.649 0.628 RESID 18 (G): -0.619 ----- ----- 0.735 ----- 0.316 RESID 19 (Q): -1.608 -0.029 ----- -0.312 1.551 -0.128 RESID 20 (D): 1.651 0.114 ----- 1.811 0.207 0.037 RESID 21 (Y): 0.315 -0.202 ----- 1.894 -0.547 0.531 RESID 22 (T): 0.125 -0.680 ----- 1.316 0.898 0.266 RESID 23 (I): 7.182 -0.531 ----- 0.172 -4.011 0.141 RESID 24 (V): 5.603 0.797 ----- -2.499 1.648 -0.072 RESID 25 (G): -2.476 ----- ----- 0.497 ----- 0.236 RESID 26 (A): -0.870 0.127 ----- -0.862 0.621 0.485 RESID 27 (E): -1.183 0.023 ----- -1.822 0.674 -0.333 RESID 28 (S): 5.089 0.011 ----- -0.575 ----- 1.023 RESID 29 (P): ----- -0.332 ----- 1.087 -0.417 ----- RESID 30 (A): -1.775 -0.292 ----- 1.723 -0.776 0.307 RESID 31 (H): -0.294 -0.131 ----- 0.345 -0.662 0.298 RESID 32 (I): 2.077 -0.306 ----- -0.862 -1.282 -0.116 RESID 33 (R): -1.071 -0.215 ----- 1.533 -0.169 0.236 RESID 34 (L): 6.099 -0.175 ----- 0.224 0.994 0.138 RESID 35 (V): 0.630 -0.182 ----- -0.785 0.166 1.032 RESID 36 (A): -0.371 -0.258 ----- 0.337 0.432 0.987 RESID 37 (A): -1.611 0.268 ----- 0.001 -0.421 -0.159 RESID 38 (F): 0.957 0.253 ----- -0.762 -0.059 0.161 RESID 39 (V): 0.709 -0.391 ----- 0.661 0.455 0.575 RESID 40 (D): 0.167 0.069 ----- 0.603 2.276 0.322 RESID 41 (D): 1.715 0.152 ----- 0.978 -0.409 0.666 RESID 42 (K): 0.419 -0.515 ----- -0.996 -0.965 0.613 RESID 43 (M): 3.616 -0.359 ----- -3.446 0.992 0.658 RESID 44 (H): -1.171 -0.137 ----- 1.565 -2.577 0.732 RESID 45 (E): 2.762 -0.042 ----- 0.577 0.622 0.318 RESID 46 (F): -0.483 -0.441 ----- 3.409 0.059 0.525 RESID 47 (S): -0.003 -0.210 ----- -0.477 0.057 0.849 RESID 48 (E): -0.935 -0.291 ----- 1.276 0.082 -0.041 RESID 49 (K): -3.066 -0.061 ----- 1.201 0.293 -0.147 RESID 50 (Q): 1.946 0.117 ----- -0.289 3.161 -0.354 RESID 51 (P): ----- 0.305 ----- -1.308 0.545 ----- RESID 52 (M): 0.221 -0.078 ----- 0.876 -2.355 0.618 RESID 53 (L): 1.333 0.242 ----- 0.752 1.631 -0.312 RESID 54 (D): 3.180 -0.222 ----- -0.592 -1.620 0.176 RESID 55 (V): -5.566 0.390 ----- -3.842 -0.042 -0.231 RESID 56 (P): ----- -0.107 ----- 1.202 -0.085 ----- RESID 57 (K): -2.686 0.093 ----- 2.324 2.048 -0.410 RESID 58 (L): -0.706 -0.422 ----- 0.684 0.778 0.567 RESID 59 (A): 0.376 -0.242 ----- 0.625 0.720 1.121 RESID 60 (V): 0.771 -0.559 ----- 2.159 -0.018 -0.052 RESID 61 (L): -2.158 -0.513 ----- 0.288 -1.151 1.079 RESID 62 (T): 3.864 0.245 ----- 1.403 0.356 -0.259 RESID 63 (A): 0.115 -0.327 ----- 1.251 -0.906 0.528 RESID 64 (V): -2.383 -0.388 ----- 1.096 -0.346 0.905 RESID 65 (Q): -0.406 -0.092 ----- 0.114 -0.281 0.134 RESID 66 (I): -1.799 -0.313 ----- 0.607 ----- 0.202 RESID 67 (A): -0.347 0.060 ----- -0.109 1.413 0.724 RESID 68 (S): -1.747 0.020 ----- -0.533 0.370 0.371 RESID 69 (E): -4.532 -0.162 ----- 0.260 -0.691 -0.224 RESID 70 (Y): 2.795 -0.125 ----- 0.003 -0.479 0.747 RESID 71 (L): -0.891 -0.390 ----- 0.349 -1.368 0.340 RESID 72 (K): 0.817 -0.007 ----- 0.855 0.427 0.160 RESID 73 (L): 1.383 -0.108 ----- 0.421 -1.458 0.504 RESID 74 (K): 1.268 -0.268 ----- 1.250 0.121 0.833 RESID 75 (E): -0.309 -0.034 ----- 0.430 0.331 -0.594 RESID 76 (E): 0.159 0.102 ----- -0.053 0.141 0.282 RESID 77 (Y): 1.047 0.114 ----- 1.020 0.583 1.714 RESID 78 (Q): 1.121 0.146 ----- 0.718 -0.257 0.323 RESID 79 (R): -3.390 -0.276 ----- 1.006 0.343 0.061 RESID 80 (L): 1.611 -0.054 ----- 0.181 -0.415 -0.258 RESID 81 (R): 0.337 -0.435 ----- 0.631 -0.770 0.502 RESID 82 (E): -2.321 0.027 ----- -0.801 0.632 -0.500 RESID 83 (Q): 0.957 -0.045 ----- -0.094 0.182 0.174 RESID 84 (L): -0.179 -0.147 ----- 0.878 -0.218 0.016 RESID 85 (K): 8.868 -0.470 ----- 2.664 -0.789 0.239 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 74 Average Difference: -0.404 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 80 Average Difference: 0.105 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 78 Average Difference: -0.289 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 74 Average Difference: -0.099 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 74 Average Difference: -0.282 +/- 0.440 ppm