For BMRB entry 25102: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.766 -0.291 RESID 3 (R): N 117.071 117.071 116.619 0.452 RESID 3 (R): HA 4.625 4.625 5.022 -0.397 RESID 3 (R): H 8.107 8.107 8.425 -0.318 RESID 4 (M): N 117.614 117.614 121.343 -3.729 RESID 4 (M): HA 5.110 5.110 4.862 0.248 RESID 4 (M): H 8.381 8.381 8.476 -0.095 RESID 5 (Q): N 122.654 122.654 115.982 6.672 RESID 5 (Q): HA 5.037 5.037 5.281 -0.244 RESID 5 (Q): H 9.675 9.675 8.260 1.415 RESID 6 (C): N 135.155 135.155 119.838 15.317 RESID 6 (C): HA 2.658 2.658 4.487 -1.829 RESID 6 (C): H 9.415 9.415 8.313 1.102 RESID 7 (S): N 125.596 125.596 121.545 4.051 RESID 7 (S): HA 4.167 4.167 4.408 -0.241 RESID 7 (S): H 8.147 8.147 8.712 -0.565 RESID 8 (V): N 128.046 128.046 121.668 6.378 RESID 8 (V): HA 3.867 3.867 4.224 -0.357 RESID 8 (V): H 9.074 9.074 8.046 1.028 RESID 9 (C): N 124.350 124.350 118.146 6.204 RESID 9 (C): HA 4.877 4.877 4.748 0.129 RESID 9 (C): H 9.443 9.443 8.394 1.049 RESID 10 (Q): N 115.176 115.176 119.535 -4.359 RESID 10 (Q): HA 3.992 3.992 4.166 -0.174 RESID 10 (Q): H 7.596 7.596 8.262 -0.666 RESID 11 (W): N 128.644 128.644 121.908 6.736 RESID 11 (W): HA 4.098 4.098 4.941 -0.843 RESID 11 (W): H 9.200 9.200 7.762 1.438 RESID 12 (I): N 125.601 125.601 128.596 -2.995 RESID 12 (I): HA 4.314 4.314 4.477 -0.163 RESID 12 (I): H 6.788 6.788 8.394 -1.606 RESID 13 (Y): N 126.171 126.171 129.546 -3.375 RESID 13 (Y): HA 3.877 3.877 4.200 -0.323 RESID 13 (Y): H 8.986 8.986 8.927 0.059 RESID 14 (D): N 129.316 129.316 129.019 0.297 RESID 14 (D): HA 4.835 4.835 5.049 -0.214 RESID 14 (D): H 8.569 8.569 8.037 0.532 RESID 15 (P): HA 3.972 3.972 4.063 -0.091 RESID 16 (A): N 117.037 117.037 118.027 -0.990 RESID 16 (A): HA 3.848 3.848 4.206 -0.358 RESID 16 (A): H 7.923 7.923 8.403 -0.480 RESID 17 (K): N 115.236 115.236 115.772 -0.536 RESID 17 (K): HA 4.254 4.254 4.483 -0.229 RESID 17 (K): H 7.635 7.635 8.056 -0.421 RESID 18 (G): N 105.765 105.765 110.006 -4.241 RESID 18 (G): H 7.865 7.865 8.130 -0.265 RESID 19 (E): N 122.724 122.724 120.112 2.612 RESID 19 (E): HA 5.079 5.079 4.983 0.096 RESID 19 (E): H 9.072 9.072 8.349 0.723 RESID 20 (P): HA 4.198 4.198 4.304 -0.106 RESID 21 (M): N 120.818 120.818 115.591 5.227 RESID 21 (M): HA 4.259 4.259 4.625 -0.366 RESID 21 (M): H 9.643 9.643 7.876 1.767 RESID 22 (Q): N 118.335 118.335 119.454 -1.119 RESID 22 (Q): HA 4.455 4.455 4.508 -0.053 RESID 22 (Q): H 7.656 7.656 8.373 -0.717 RESID 23 (D): N 115.262 115.262 115.451 -0.189 RESID 23 (D): HA 4.164 4.164 4.479 -0.315 RESID 23 (D): H 7.757 7.757 7.967 -0.210 RESID 24 (V): N 119.478 119.478 119.293 0.185 RESID 24 (V): HA 4.163 4.163 4.296 -0.134 RESID 24 (V): H 7.534 7.534 7.529 0.005 RESID 25 (A): N 132.445 132.445 129.989 2.456 RESID 25 (A): HA 4.400 4.400 4.746 -0.346 RESID 25 (A): H 8.565 8.565 8.498 0.067 RESID 26 (P): HA 3.664 3.664 4.119 -0.455 RESID 27 (G): N 106.448 106.448 109.416 -2.968 RESID 27 (G): H 8.200 8.200 8.656 -0.456 RESID 28 (T): N 118.305 118.305 115.347 2.958 RESID 28 (T): HA 4.355 4.355 4.591 -0.236 RESID 28 (T): H 7.251 7.251 7.711 -0.460 RESID 29 (P): HA 4.684 4.684 4.561 0.123 RESID 30 (W): N 123.786 123.786 127.937 -4.151 RESID 30 (W): HA 3.957 3.957 3.976 -0.019 RESID 30 (W): H 9.563 9.563 8.885 0.678 RESID 31 (S): N 111.431 111.431 113.305 -1.874 RESID 31 (S): HA 3.859 3.859 3.977 -0.118 RESID 31 (S): H 8.443 8.443 7.953 0.490 RESID 32 (E): N 119.555 119.555 121.014 -1.459 RESID 32 (E): HA 4.169 4.169 4.140 0.029 RESID 32 (E): H 7.594 7.594 7.739 -0.145 RESID 33 (V): N 125.616 125.616 122.893 2.723 RESID 33 (V): HA 3.537 3.537 3.691 -0.153 RESID 33 (V): H 7.063 7.063 7.518 -0.455 RESID 34 (P): HA 4.155 4.155 4.342 -0.187 RESID 35 (D): N 118.884 118.884 122.530 -3.646 RESID 35 (D): HA 4.053 4.053 4.039 0.014 RESID 35 (D): H 8.381 8.381 8.853 -0.472 RESID 36 (N): N 115.350 115.350 117.154 -1.804 RESID 36 (N): HA 4.554 4.554 4.503 0.051 RESID 36 (N): H 7.864 7.864 7.888 -0.024 RESID 37 (F): N 122.004 122.004 120.133 1.871 RESID 37 (F): HA 3.864 3.864 4.323 -0.459 RESID 37 (F): H 7.397 7.397 7.961 -0.564 RESID 38 (L): N 127.420 127.420 128.219 -0.799 RESID 38 (L): HA 4.724 4.724 4.399 0.325 RESID 38 (L): H 7.907 7.907 7.242 0.665 RESID 39 (C): N 125.807 125.807 124.325 1.482 RESID 39 (C): HA 4.054 4.054 4.161 -0.107 RESID 39 (C): H 9.568 9.568 8.981 0.587 RESID 40 (P): HA 3.879 3.879 4.199 -0.320 RESID 41 (E): N 120.864 120.864 117.659 3.205 RESID 41 (E): HA 4.324 4.324 4.367 -0.043 RESID 41 (E): H 8.422 8.422 8.033 0.389 RESID 42 (C): N 121.478 121.478 117.332 4.146 RESID 42 (C): HA 4.774 4.774 4.979 -0.205 RESID 42 (C): H 8.562 8.562 7.483 1.079 RESID 43 (S): N 114.585 114.585 118.365 -3.780 RESID 43 (S): HA 4.048 4.048 4.007 0.041 RESID 43 (S): H 7.905 7.905 8.714 -0.809 RESID 44 (L): HA 4.627 4.627 4.175 0.452 RESID 44 (L): H 7.920 7.920 8.027 -0.107 RESID 45 (G): N 103.239 103.239 109.295 -6.056 RESID 45 (G): H 8.158 8.158 8.758 -0.600 RESID 46 (K): N 113.276 113.276 117.235 -3.959 RESID 46 (K): HA 4.114 4.114 4.277 -0.163 RESID 46 (K): H 8.269 8.269 8.423 -0.154 RESID 47 (D): N 115.186 115.186 118.103 -2.917 RESID 47 (D): HA 4.493 4.493 4.666 -0.173 RESID 47 (D): H 8.910 8.910 8.513 0.397 RESID 48 (V): N 110.836 110.836 118.427 -7.591 RESID 48 (V): HA 4.607 4.607 4.125 0.482 RESID 48 (V): H 7.756 7.756 7.887 -0.131 RESID 49 (F): N 124.366 124.366 118.679 5.687 RESID 49 (F): HA 4.869 4.869 4.631 0.238 RESID 49 (F): H 8.064 8.064 7.568 0.496 RESID 50 (E): N 120.147 120.147 121.385 -1.238 RESID 50 (E): HA 4.619 4.619 4.526 0.093 RESID 50 (E): H 8.729 8.729 8.341 0.388 RESID 51 (E): N 123.941 123.941 116.580 7.361 RESID 51 (E): HA 4.753 4.753 4.013 0.740 RESID 51 (E): H 8.739 8.739 8.434 0.305 RESID 52 (L): N 126.863 126.863 121.076 5.787 RESID 52 (L): HA 4.312 4.312 4.661 -0.349 RESID 52 (L): H 8.207 8.207 8.375 -0.168 RESID 53 (A): N 128.679 128.679 119.657 9.022 RESID 53 (A): HA 4.259 4.259 4.763 -0.504 RESID 53 (A): H 8.494 8.494 7.992 0.502 RESID 54 (S): N 113.369 113.369 113.461 -0.092 RESID 54 (S): HA 4.706 4.706 4.204 0.502 RESID 54 (S): H 8.893 8.893 8.723 0.170 RESID 55 (E): N 115.612 115.612 125.831 -10.219 RESID 55 (E): HA 3.776 3.776 4.540 -0.764 RESID 55 (E): H 8.296 8.296 8.466 -0.170 RESID 56 (A): N 125.675 125.675 125.652 0.023 RESID 56 (A): HA 4.223 4.223 4.426 -0.203 RESID 56 (A): H 8.185 8.185 7.976 0.209 N HA C CA CB H RESID 3 (R): 0.452 -0.397 ----- ----- ----- -0.318 RESID 4 (M): -3.729 0.248 ----- ----- ----- -0.095 RESID 5 (Q): 6.672 -0.244 ----- ----- ----- 1.415 RESID 6 (C): 15.317 -1.829 ----- ----- ----- 1.102 RESID 7 (S): 4.051 -0.241 ----- ----- ----- -0.565 RESID 8 (V): 6.378 -0.357 ----- ----- ----- 1.028 RESID 9 (C): 6.204 0.129 ----- ----- ----- 1.049 RESID 10 (Q): -4.359 -0.174 ----- ----- ----- -0.666 RESID 11 (W): 6.736 -0.843 ----- ----- ----- 1.438 RESID 12 (I): -2.995 -0.163 ----- ----- ----- -1.606 RESID 13 (Y): -3.375 -0.323 ----- ----- ----- 0.059 RESID 14 (D): 0.297 -0.214 ----- ----- ----- 0.532 RESID 15 (P): ----- -0.091 ----- ----- ----- ----- RESID 16 (A): -0.990 -0.358 ----- ----- ----- -0.480 RESID 17 (K): -0.536 -0.229 ----- ----- ----- -0.421 RESID 18 (G): -4.241 ----- ----- ----- ----- -0.265 RESID 19 (E): 2.612 0.096 ----- ----- ----- 0.723 RESID 20 (P): ----- -0.106 ----- ----- ----- ----- RESID 21 (M): 5.227 -0.366 ----- ----- ----- 1.767 RESID 22 (Q): -1.119 -0.053 ----- ----- ----- -0.717 RESID 23 (D): -0.189 -0.315 ----- ----- ----- -0.210 RESID 24 (V): 0.185 -0.134 ----- ----- ----- 0.005 RESID 25 (A): 2.456 -0.346 ----- ----- ----- 0.067 RESID 26 (P): ----- -0.455 ----- ----- ----- ----- RESID 27 (G): -2.968 ----- ----- ----- ----- -0.456 RESID 28 (T): 2.958 -0.236 ----- ----- ----- -0.460 RESID 29 (P): ----- 0.123 ----- ----- ----- ----- RESID 30 (W): -4.151 -0.019 ----- ----- ----- 0.678 RESID 31 (S): -1.874 -0.118 ----- ----- ----- 0.490 RESID 32 (E): -1.459 0.029 ----- ----- ----- -0.145 RESID 33 (V): 2.723 -0.153 ----- ----- ----- -0.455 RESID 34 (P): ----- -0.187 ----- ----- ----- ----- RESID 35 (D): -3.646 0.014 ----- ----- ----- -0.472 RESID 36 (N): -1.804 0.051 ----- ----- ----- -0.024 RESID 37 (F): 1.871 -0.459 ----- ----- ----- -0.564 RESID 38 (L): -0.799 0.325 ----- ----- ----- 0.665 RESID 39 (C): 1.482 -0.107 ----- ----- ----- 0.587 RESID 40 (P): ----- -0.320 ----- ----- ----- ----- RESID 41 (E): 3.205 -0.043 ----- ----- ----- 0.389 RESID 42 (C): 4.146 -0.205 ----- ----- ----- 1.079 RESID 43 (S): -3.780 0.041 ----- ----- ----- -0.809 RESID 44 (L): ----- 0.452 ----- ----- ----- -0.107 RESID 45 (G): -6.056 ----- ----- ----- ----- -0.600 RESID 46 (K): -3.959 -0.163 ----- ----- ----- -0.154 RESID 47 (D): -2.917 -0.173 ----- ----- ----- 0.397 RESID 48 (V): -7.591 0.482 ----- ----- ----- -0.131 RESID 49 (F): 5.687 0.238 ----- ----- ----- 0.496 RESID 50 (E): -1.238 0.093 ----- ----- ----- 0.388 RESID 51 (E): 7.361 0.740 ----- ----- ----- 0.305 RESID 52 (L): 5.787 -0.349 ----- ----- ----- -0.168 RESID 53 (A): 9.022 -0.504 ----- ----- ----- 0.502 RESID 54 (S): -0.092 0.502 ----- ----- ----- 0.170 RESID 55 (E): -10.219 -0.764 ----- ----- ----- -0.170 RESID 56 (A): 0.023 -0.203 ----- ----- ----- 0.209 DATA CS_STAT_INFO N RMS: 4.777 ppm Count: 47 Average Difference: -0.569 +/- 4.795 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 57 Average Difference: 0.104 +/- 0.408 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 48 Average Difference: -0.114 +/- 0.674 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.741 -0.266 RESID 3 (R): N 117.071 117.071 118.270 -1.199 RESID 3 (R): HA 4.625 4.625 5.160 -0.535 RESID 3 (R): H 8.107 8.107 8.448 -0.341 RESID 4 (M): N 117.614 117.614 120.271 -2.657 RESID 4 (M): HA 5.110 5.110 4.674 0.436 RESID 4 (M): H 8.381 8.381 8.293 0.088 RESID 5 (Q): N 122.654 122.654 117.725 4.929 RESID 5 (Q): HA 5.037 5.037 5.155 -0.118 RESID 5 (Q): H 9.675 9.675 8.276 1.399 RESID 6 (C): N 135.155 135.155 123.590 11.565 RESID 6 (C): HA 2.658 2.658 3.840 -1.182 RESID 6 (C): H 9.415 9.415 8.191 1.224 RESID 7 (S): N 125.596 125.596 123.113 2.483 RESID 7 (S): HA 4.167 4.167 4.576 -0.409 RESID 7 (S): H 8.147 8.147 8.752 -0.605 RESID 8 (V): N 128.046 128.046 120.254 7.792 RESID 8 (V): HA 3.867 3.867 4.180 -0.313 RESID 8 (V): H 9.074 9.074 7.888 1.186 RESID 9 (C): N 124.350 124.350 117.379 6.971 RESID 9 (C): HA 4.877 4.877 4.878 -0.001 RESID 9 (C): H 9.443 9.443 7.946 1.497 RESID 10 (Q): N 115.176 115.176 119.906 -4.730 RESID 10 (Q): HA 3.992 3.992 4.126 -0.134 RESID 10 (Q): H 7.596 7.596 7.854 -0.258 RESID 11 (W): N 128.644 128.644 127.372 1.272 RESID 11 (W): HA 4.098 4.098 4.904 -0.806 RESID 11 (W): H 9.200 9.200 8.135 1.065 RESID 12 (I): N 125.601 125.601 129.057 -3.456 RESID 12 (I): HA 4.314 4.314 4.780 -0.466 RESID 12 (I): H 6.788 6.788 7.851 -1.063 RESID 13 (Y): N 126.171 126.171 129.757 -3.586 RESID 13 (Y): HA 3.877 3.877 4.253 -0.376 RESID 13 (Y): H 8.986 8.986 8.559 0.427 RESID 14 (D): N 129.316 129.316 128.451 0.865 RESID 14 (D): HA 4.835 4.835 4.939 -0.104 RESID 14 (D): H 8.569 8.569 8.181 0.388 RESID 15 (P): HA 3.972 3.972 4.174 -0.202 RESID 16 (A): N 117.037 117.037 117.867 -0.830 RESID 16 (A): HA 3.848 3.848 4.248 -0.400 RESID 16 (A): H 7.923 7.923 8.449 -0.526 RESID 17 (K): N 115.236 115.236 115.474 -0.238 RESID 17 (K): HA 4.254 4.254 4.519 -0.265 RESID 17 (K): H 7.635 7.635 8.041 -0.406 RESID 18 (G): N 105.765 105.765 110.564 -4.799 RESID 18 (G): H 7.865 7.865 8.246 -0.381 RESID 19 (E): N 122.724 122.724 120.064 2.660 RESID 19 (E): HA 5.079 5.079 4.955 0.124 RESID 19 (E): H 9.072 9.072 8.354 0.718 RESID 20 (P): HA 4.198 4.198 4.293 -0.095 RESID 21 (M): N 120.818 120.818 115.751 5.067 RESID 21 (M): HA 4.259 4.259 4.582 -0.323 RESID 21 (M): H 9.643 9.643 8.042 1.601 RESID 22 (Q): N 118.335 118.335 119.395 -1.060 RESID 22 (Q): HA 4.455 4.455 4.531 -0.076 RESID 22 (Q): H 7.656 7.656 8.351 -0.695 RESID 23 (D): N 115.262 115.262 116.084 -0.822 RESID 23 (D): HA 4.164 4.164 4.447 -0.283 RESID 23 (D): H 7.757 7.757 8.001 -0.244 RESID 24 (V): N 119.478 119.478 119.038 0.440 RESID 24 (V): HA 4.163 4.163 4.200 -0.037 RESID 24 (V): H 7.534 7.534 7.454 0.080 RESID 25 (A): N 132.445 132.445 128.836 3.609 RESID 25 (A): HA 4.400 4.400 4.771 -0.371 RESID 25 (A): H 8.565 8.565 8.415 0.150 RESID 26 (P): HA 3.664 3.664 4.088 -0.424 RESID 27 (G): N 106.448 106.448 108.543 -2.095 RESID 27 (G): H 8.200 8.200 8.746 -0.546 RESID 28 (T): N 118.305 118.305 115.745 2.560 RESID 28 (T): HA 4.355 4.355 4.662 -0.307 RESID 28 (T): H 7.251 7.251 7.962 -0.711 RESID 29 (P): HA 4.684 4.684 4.395 0.289 RESID 30 (W): N 123.786 123.786 125.633 -1.847 RESID 30 (W): HA 3.957 3.957 4.062 -0.105 RESID 30 (W): H 9.563 9.563 8.520 1.043 RESID 31 (S): N 111.431 111.431 111.197 0.234 RESID 31 (S): HA 3.859 3.859 4.030 -0.171 RESID 31 (S): H 8.443 8.443 7.983 0.460 RESID 32 (E): N 119.555 119.555 119.666 -0.111 RESID 32 (E): HA 4.169 4.169 4.120 0.049 RESID 32 (E): H 7.594 7.594 7.936 -0.342 RESID 33 (V): N 125.616 125.616 122.069 3.547 RESID 33 (V): HA 3.537 3.537 3.760 -0.223 RESID 33 (V): H 7.063 7.063 7.461 -0.398 RESID 34 (P): HA 4.155 4.155 4.252 -0.097 RESID 35 (D): N 118.884 118.884 123.739 -4.855 RESID 35 (D): HA 4.053 4.053 4.183 -0.130 RESID 35 (D): H 8.381 8.381 8.451 -0.070 RESID 36 (N): N 115.350 115.350 123.292 -7.942 RESID 36 (N): HA 4.554 4.554 4.518 0.036 RESID 36 (N): H 7.864 7.864 8.145 -0.281 RESID 37 (F): N 122.004 122.004 123.366 -1.362 RESID 37 (F): HA 3.864 3.864 4.150 -0.286 RESID 37 (F): H 7.397 7.397 7.597 -0.200 RESID 38 (L): N 127.420 127.420 127.416 0.004 RESID 38 (L): HA 4.724 4.724 4.634 0.090 RESID 38 (L): H 7.907 7.907 7.738 0.169 RESID 39 (C): N 125.807 125.807 124.300 1.507 RESID 39 (C): HA 4.054 4.054 4.389 -0.335 RESID 39 (C): H 9.568 9.568 8.795 0.773 RESID 40 (P): HA 3.879 3.879 4.204 -0.325 RESID 41 (E): N 120.864 120.864 118.842 2.022 RESID 41 (E): HA 4.324 4.324 4.232 0.092 RESID 41 (E): H 8.422 8.422 8.234 0.188 RESID 42 (C): N 121.478 121.478 117.137 4.341 RESID 42 (C): HA 4.774 4.774 4.878 -0.104 RESID 42 (C): H 8.562 8.562 7.938 0.624 RESID 43 (S): N 114.585 114.585 115.880 -1.295 RESID 43 (S): HA 4.048 4.048 4.361 -0.313 RESID 43 (S): H 7.905 7.905 8.253 -0.348 RESID 44 (L): HA 4.627 4.627 4.719 -0.092 RESID 44 (L): H 7.920 7.920 8.227 -0.307 RESID 45 (G): N 103.239 103.239 108.775 -5.536 RESID 45 (G): H 8.158 8.158 8.932 -0.774 RESID 46 (K): N 113.276 113.276 115.307 -2.031 RESID 46 (K): HA 4.114 4.114 4.130 -0.016 RESID 46 (K): H 8.269 8.269 8.312 -0.043 RESID 47 (D): N 115.186 115.186 117.223 -2.037 RESID 47 (D): HA 4.493 4.493 4.614 -0.121 RESID 47 (D): H 8.910 8.910 8.281 0.629 RESID 48 (V): N 110.836 110.836 119.255 -8.419 RESID 48 (V): HA 4.607 4.607 3.908 0.699 RESID 48 (V): H 7.756 7.756 7.875 -0.119 RESID 49 (F): N 124.366 124.366 117.931 6.435 RESID 49 (F): HA 4.869 4.869 4.109 0.760 RESID 49 (F): H 8.064 8.064 8.426 -0.362 RESID 50 (E): N 120.147 120.147 123.602 -3.455 RESID 50 (E): HA 4.619 4.619 4.469 0.150 RESID 50 (E): H 8.729 8.729 8.121 0.608 RESID 51 (E): N 123.941 123.941 116.273 7.668 RESID 51 (E): HA 4.753 4.753 3.989 0.764 RESID 51 (E): H 8.739 8.739 8.487 0.252 RESID 52 (L): N 126.863 126.863 114.807 12.056 RESID 52 (L): HA 4.312 4.312 4.738 -0.426 RESID 52 (L): H 8.207 8.207 8.336 -0.129 RESID 53 (A): N 128.679 128.679 118.948 9.731 RESID 53 (A): HA 4.259 4.259 5.036 -0.777 RESID 53 (A): H 8.494 8.494 7.853 0.641 RESID 54 (S): N 113.369 113.369 113.864 -0.495 RESID 54 (S): HA 4.706 4.706 4.097 0.609 RESID 54 (S): H 8.893 8.893 8.905 -0.012 RESID 55 (E): N 115.612 115.612 119.891 -4.279 RESID 55 (E): HA 3.776 3.776 4.553 -0.777 RESID 55 (E): H 8.296 8.296 7.928 0.368 RESID 56 (A): N 125.675 125.675 123.430 2.245 RESID 56 (A): HA 4.223 4.223 4.475 -0.252 RESID 56 (A): H 8.185 8.185 8.415 -0.230 N HA C CA CB H RESID 3 (R): -1.199 -0.535 ----- ----- ----- -0.341 RESID 4 (M): -2.657 0.436 ----- ----- ----- 0.088 RESID 5 (Q): 4.929 -0.118 ----- ----- ----- 1.399 RESID 6 (C): 11.565 -1.182 ----- ----- ----- 1.224 RESID 7 (S): 2.483 -0.409 ----- ----- ----- -0.605 RESID 8 (V): 7.792 -0.313 ----- ----- ----- 1.186 RESID 9 (C): 6.971 -0.001 ----- ----- ----- 1.497 RESID 10 (Q): -4.730 -0.134 ----- ----- ----- -0.258 RESID 11 (W): 1.272 -0.806 ----- ----- ----- 1.065 RESID 12 (I): -3.456 -0.466 ----- ----- ----- -1.063 RESID 13 (Y): -3.586 -0.376 ----- ----- ----- 0.427 RESID 14 (D): 0.865 -0.104 ----- ----- ----- 0.388 RESID 15 (P): ----- -0.202 ----- ----- ----- ----- RESID 16 (A): -0.830 -0.400 ----- ----- ----- -0.526 RESID 17 (K): -0.238 -0.265 ----- ----- ----- -0.406 RESID 18 (G): -4.799 ----- ----- ----- ----- -0.381 RESID 19 (E): 2.660 0.124 ----- ----- ----- 0.718 RESID 20 (P): ----- -0.095 ----- ----- ----- ----- RESID 21 (M): 5.067 -0.323 ----- ----- ----- 1.601 RESID 22 (Q): -1.060 -0.076 ----- ----- ----- -0.695 RESID 23 (D): -0.822 -0.283 ----- ----- ----- -0.244 RESID 24 (V): 0.440 -0.037 ----- ----- ----- 0.080 RESID 25 (A): 3.609 -0.371 ----- ----- ----- 0.150 RESID 26 (P): ----- -0.424 ----- ----- ----- ----- RESID 27 (G): -2.095 ----- ----- ----- ----- -0.546 RESID 28 (T): 2.560 -0.307 ----- ----- ----- -0.711 RESID 29 (P): ----- 0.289 ----- ----- ----- ----- RESID 30 (W): -1.847 -0.105 ----- ----- ----- 1.043 RESID 31 (S): 0.234 -0.171 ----- ----- ----- 0.460 RESID 32 (E): -0.111 0.049 ----- ----- ----- -0.342 RESID 33 (V): 3.547 -0.223 ----- ----- ----- -0.398 RESID 34 (P): ----- -0.097 ----- ----- ----- ----- RESID 35 (D): -4.855 -0.130 ----- ----- ----- -0.070 RESID 36 (N): -7.942 0.036 ----- ----- ----- -0.281 RESID 37 (F): -1.362 -0.286 ----- ----- ----- -0.200 RESID 38 (L): 0.004 0.090 ----- ----- ----- 0.169 RESID 39 (C): 1.507 -0.335 ----- ----- ----- 0.773 RESID 40 (P): ----- -0.325 ----- ----- ----- ----- RESID 41 (E): 2.022 0.092 ----- ----- ----- 0.188 RESID 42 (C): 4.341 -0.104 ----- ----- ----- 0.624 RESID 43 (S): -1.295 -0.313 ----- ----- ----- -0.348 RESID 44 (L): ----- -0.092 ----- ----- ----- -0.307 RESID 45 (G): -5.536 ----- ----- ----- ----- -0.774 RESID 46 (K): -2.031 -0.016 ----- ----- ----- -0.043 RESID 47 (D): -2.037 -0.121 ----- ----- ----- 0.629 RESID 48 (V): -8.419 0.699 ----- ----- ----- -0.119 RESID 49 (F): 6.435 0.760 ----- ----- ----- -0.362 RESID 50 (E): -3.455 0.150 ----- ----- ----- 0.608 RESID 51 (E): 7.668 0.764 ----- ----- ----- 0.252 RESID 52 (L): 12.056 -0.426 ----- ----- ----- -0.129 RESID 53 (A): 9.731 -0.777 ----- ----- ----- 0.641 RESID 54 (S): -0.495 0.609 ----- ----- ----- -0.012 RESID 55 (E): -4.279 -0.777 ----- ----- ----- 0.368 RESID 56 (A): 2.245 -0.252 ----- ----- ----- -0.230 DATA CS_STAT_INFO N RMS: 4.684 ppm Count: 47 Average Difference: -0.657 +/- 4.688 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 57 Average Difference: 0.104 +/- 0.400 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 48 Average Difference: -0.129 +/- 0.647 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.754 -0.279 RESID 3 (R): N 117.071 117.071 120.820 -3.749 RESID 3 (R): HA 4.625 4.625 5.168 -0.543 RESID 3 (R): H 8.107 8.107 8.367 -0.260 RESID 4 (M): N 117.614 117.614 120.956 -3.342 RESID 4 (M): HA 5.110 5.110 4.735 0.375 RESID 4 (M): H 8.381 8.381 8.165 0.216 RESID 5 (Q): N 122.654 122.654 118.658 3.996 RESID 5 (Q): HA 5.037 5.037 4.899 0.138 RESID 5 (Q): H 9.675 9.675 8.404 1.271 RESID 6 (C): N 135.155 135.155 124.045 11.110 RESID 6 (C): HA 2.658 2.658 3.992 -1.334 RESID 6 (C): H 9.415 9.415 8.118 1.297 RESID 7 (S): N 125.596 125.596 122.625 2.971 RESID 7 (S): HA 4.167 4.167 4.479 -0.312 RESID 7 (S): H 8.147 8.147 8.585 -0.438 RESID 8 (V): N 128.046 128.046 122.297 5.749 RESID 8 (V): HA 3.867 3.867 4.194 -0.327 RESID 8 (V): H 9.074 9.074 7.778 1.296 RESID 9 (C): N 124.350 124.350 117.994 6.356 RESID 9 (C): HA 4.877 4.877 4.612 0.265 RESID 9 (C): H 9.443 9.443 7.878 1.565 RESID 10 (Q): N 115.176 115.176 120.554 -5.378 RESID 10 (Q): HA 3.992 3.992 4.214 -0.222 RESID 10 (Q): H 7.596 7.596 8.155 -0.559 RESID 11 (W): N 128.644 128.644 121.097 7.547 RESID 11 (W): HA 4.098 4.098 4.871 -0.773 RESID 11 (W): H 9.200 9.200 8.182 1.018 RESID 12 (I): N 125.601 125.601 129.515 -3.914 RESID 12 (I): HA 4.314 4.314 4.461 -0.147 RESID 12 (I): H 6.788 6.788 8.383 -1.595 RESID 13 (Y): N 126.171 126.171 130.360 -4.189 RESID 13 (Y): HA 3.877 3.877 4.003 -0.126 RESID 13 (Y): H 8.986 8.986 8.864 0.122 RESID 14 (D): N 129.316 129.316 128.901 0.415 RESID 14 (D): HA 4.835 4.835 4.841 -0.006 RESID 14 (D): H 8.569 8.569 7.893 0.676 RESID 15 (P): HA 3.972 3.972 4.119 -0.147 RESID 16 (A): N 117.037 117.037 117.520 -0.483 RESID 16 (A): HA 3.848 3.848 4.196 -0.348 RESID 16 (A): H 7.923 7.923 8.632 -0.709 RESID 17 (K): N 115.236 115.236 115.611 -0.375 RESID 17 (K): HA 4.254 4.254 4.598 -0.344 RESID 17 (K): H 7.635 7.635 8.123 -0.488 RESID 18 (G): N 105.765 105.765 110.699 -4.934 RESID 18 (G): H 7.865 7.865 8.251 -0.386 RESID 19 (E): N 122.724 122.724 120.702 2.022 RESID 19 (E): HA 5.079 5.079 4.881 0.198 RESID 19 (E): H 9.072 9.072 8.292 0.780 RESID 20 (P): HA 4.198 4.198 4.536 -0.338 RESID 21 (M): N 120.818 120.818 116.503 4.315 RESID 21 (M): HA 4.259 4.259 4.666 -0.407 RESID 21 (M): H 9.643 9.643 7.949 1.694 RESID 22 (Q): N 118.335 118.335 120.012 -1.677 RESID 22 (Q): HA 4.455 4.455 4.513 -0.059 RESID 22 (Q): H 7.656 7.656 7.842 -0.186 RESID 23 (D): N 115.262 115.262 115.539 -0.277 RESID 23 (D): HA 4.164 4.164 4.462 -0.298 RESID 23 (D): H 7.757 7.757 8.548 -0.791 RESID 24 (V): N 119.478 119.478 118.525 0.953 RESID 24 (V): HA 4.163 4.163 4.226 -0.063 RESID 24 (V): H 7.534 7.534 7.415 0.119 RESID 25 (A): N 132.445 132.445 129.224 3.221 RESID 25 (A): HA 4.400 4.400 4.650 -0.250 RESID 25 (A): H 8.565 8.565 8.307 0.258 RESID 26 (P): HA 3.664 3.664 4.403 -0.739 RESID 27 (G): N 106.448 106.448 110.780 -4.332 RESID 27 (G): H 8.200 8.200 8.794 -0.594 RESID 28 (T): N 118.305 118.305 115.259 3.046 RESID 28 (T): HA 4.355 4.355 4.677 -0.322 RESID 28 (T): H 7.251 7.251 7.994 -0.743 RESID 29 (P): HA 4.684 4.684 4.670 0.014 RESID 30 (W): N 123.786 123.786 126.528 -2.742 RESID 30 (W): HA 3.957 3.957 4.098 -0.141 RESID 30 (W): H 9.563 9.563 8.782 0.781 RESID 31 (S): N 111.431 111.431 113.279 -1.848 RESID 31 (S): HA 3.859 3.859 4.080 -0.221 RESID 31 (S): H 8.443 8.443 8.005 0.438 RESID 32 (E): N 119.555 119.555 122.243 -2.688 RESID 32 (E): HA 4.169 4.169 4.139 0.030 RESID 32 (E): H 7.594 7.594 7.681 -0.087 RESID 33 (V): N 125.616 125.616 121.961 3.655 RESID 33 (V): HA 3.537 3.537 3.635 -0.098 RESID 33 (V): H 7.063 7.063 7.642 -0.579 RESID 34 (P): HA 4.155 4.155 4.283 -0.128 RESID 35 (D): N 118.884 118.884 115.228 3.656 RESID 35 (D): HA 4.053 4.053 4.571 -0.518 RESID 35 (D): H 8.381 8.381 8.234 0.147 RESID 36 (N): N 115.350 115.350 118.087 -2.737 RESID 36 (N): HA 4.554 4.554 4.745 -0.191 RESID 36 (N): H 7.864 7.864 8.035 -0.171 RESID 37 (F): N 122.004 122.004 120.451 1.553 RESID 37 (F): HA 3.864 3.864 4.844 -0.980 RESID 37 (F): H 7.397 7.397 7.851 -0.454 RESID 38 (L): N 127.420 127.420 125.429 1.991 RESID 38 (L): HA 4.724 4.724 4.915 -0.191 RESID 38 (L): H 7.907 7.907 7.516 0.391 RESID 39 (C): N 125.807 125.807 123.021 2.786 RESID 39 (C): HA 4.054 4.054 4.315 -0.261 RESID 39 (C): H 9.568 9.568 8.400 1.168 RESID 40 (P): HA 3.879 3.879 4.249 -0.370 RESID 41 (E): N 120.864 120.864 116.368 4.496 RESID 41 (E): HA 4.324 4.324 4.389 -0.065 RESID 41 (E): H 8.422 8.422 8.317 0.105 RESID 42 (C): N 121.478 121.478 116.913 4.565 RESID 42 (C): HA 4.774 4.774 4.586 0.188 RESID 42 (C): H 8.562 8.562 7.511 1.051 RESID 43 (S): N 114.585 114.585 116.945 -2.360 RESID 43 (S): HA 4.048 4.048 4.162 -0.114 RESID 43 (S): H 7.905 7.905 8.071 -0.166 RESID 44 (L): HA 4.627 4.627 4.627 0.000 RESID 44 (L): H 7.920 7.920 8.038 -0.118 RESID 45 (G): N 103.239 103.239 112.340 -9.101 RESID 45 (G): H 8.158 8.158 8.633 -0.475 RESID 46 (K): N 113.276 113.276 117.187 -3.911 RESID 46 (K): HA 4.114 4.114 4.713 -0.599 RESID 46 (K): H 8.269 8.269 8.445 -0.176 RESID 47 (D): N 115.186 115.186 119.627 -4.441 RESID 47 (D): HA 4.493 4.493 4.875 -0.382 RESID 47 (D): H 8.910 8.910 8.355 0.555 RESID 48 (V): N 110.836 110.836 116.866 -6.030 RESID 48 (V): HA 4.607 4.607 4.147 0.460 RESID 48 (V): H 7.756 7.756 7.752 0.004 RESID 49 (F): N 124.366 124.366 122.292 2.074 RESID 49 (F): HA 4.869 4.869 4.081 0.788 RESID 49 (F): H 8.064 8.064 8.664 -0.600 RESID 50 (E): N 120.147 120.147 123.382 -3.235 RESID 50 (E): HA 4.619 4.619 4.462 0.157 RESID 50 (E): H 8.729 8.729 8.110 0.619 RESID 51 (E): N 123.941 123.941 116.275 7.666 RESID 51 (E): HA 4.753 4.753 4.004 0.749 RESID 51 (E): H 8.739 8.739 8.478 0.261 RESID 52 (L): N 126.863 126.863 115.392 11.471 RESID 52 (L): HA 4.312 4.312 4.742 -0.430 RESID 52 (L): H 8.207 8.207 8.268 -0.061 RESID 53 (A): N 128.679 128.679 120.259 8.420 RESID 53 (A): HA 4.259 4.259 5.198 -0.939 RESID 53 (A): H 8.494 8.494 8.033 0.461 RESID 54 (S): N 113.369 113.369 113.504 -0.135 RESID 54 (S): HA 4.706 4.706 4.269 0.437 RESID 54 (S): H 8.893 8.893 8.637 0.256 RESID 55 (E): N 115.612 115.612 123.289 -7.677 RESID 55 (E): HA 3.776 3.776 4.229 -0.453 RESID 55 (E): H 8.296 8.296 8.416 -0.120 RESID 56 (A): N 125.675 125.675 123.411 2.264 RESID 56 (A): HA 4.223 4.223 4.470 -0.247 RESID 56 (A): H 8.185 8.185 8.155 0.030 N HA C CA CB H RESID 3 (R): -3.749 -0.543 ----- ----- ----- -0.260 RESID 4 (M): -3.342 0.375 ----- ----- ----- 0.216 RESID 5 (Q): 3.996 0.138 ----- ----- ----- 1.271 RESID 6 (C): 11.110 -1.334 ----- ----- ----- 1.297 RESID 7 (S): 2.971 -0.312 ----- ----- ----- -0.438 RESID 8 (V): 5.749 -0.327 ----- ----- ----- 1.296 RESID 9 (C): 6.356 0.265 ----- ----- ----- 1.565 RESID 10 (Q): -5.378 -0.222 ----- ----- ----- -0.559 RESID 11 (W): 7.547 -0.773 ----- ----- ----- 1.018 RESID 12 (I): -3.914 -0.147 ----- ----- ----- -1.595 RESID 13 (Y): -4.189 -0.126 ----- ----- ----- 0.122 RESID 14 (D): 0.415 -0.006 ----- ----- ----- 0.676 RESID 15 (P): ----- -0.147 ----- ----- ----- ----- RESID 16 (A): -0.483 -0.348 ----- ----- ----- -0.709 RESID 17 (K): -0.375 -0.344 ----- ----- ----- -0.488 RESID 18 (G): -4.934 ----- ----- ----- ----- -0.386 RESID 19 (E): 2.022 0.198 ----- ----- ----- 0.780 RESID 20 (P): ----- -0.338 ----- ----- ----- ----- RESID 21 (M): 4.315 -0.407 ----- ----- ----- 1.694 RESID 22 (Q): -1.677 -0.059 ----- ----- ----- -0.186 RESID 23 (D): -0.277 -0.298 ----- ----- ----- -0.791 RESID 24 (V): 0.953 -0.063 ----- ----- ----- 0.119 RESID 25 (A): 3.221 -0.250 ----- ----- ----- 0.258 RESID 26 (P): ----- -0.739 ----- ----- ----- ----- RESID 27 (G): -4.332 ----- ----- ----- ----- -0.594 RESID 28 (T): 3.046 -0.322 ----- ----- ----- -0.743 RESID 29 (P): ----- 0.014 ----- ----- ----- ----- RESID 30 (W): -2.742 -0.141 ----- ----- ----- 0.781 RESID 31 (S): -1.848 -0.221 ----- ----- ----- 0.438 RESID 32 (E): -2.688 0.030 ----- ----- ----- -0.087 RESID 33 (V): 3.655 -0.098 ----- ----- ----- -0.579 RESID 34 (P): ----- -0.128 ----- ----- ----- ----- RESID 35 (D): 3.656 -0.518 ----- ----- ----- 0.147 RESID 36 (N): -2.737 -0.191 ----- ----- ----- -0.171 RESID 37 (F): 1.553 -0.980 ----- ----- ----- -0.454 RESID 38 (L): 1.991 -0.191 ----- ----- ----- 0.391 RESID 39 (C): 2.786 -0.261 ----- ----- ----- 1.168 RESID 40 (P): ----- -0.370 ----- ----- ----- ----- RESID 41 (E): 4.496 -0.065 ----- ----- ----- 0.105 RESID 42 (C): 4.565 0.188 ----- ----- ----- 1.051 RESID 43 (S): -2.360 -0.114 ----- ----- ----- -0.166 RESID 44 (L): ----- 0.000 ----- ----- ----- -0.118 RESID 45 (G): -9.101 ----- ----- ----- ----- -0.475 RESID 46 (K): -3.911 -0.599 ----- ----- ----- -0.176 RESID 47 (D): -4.441 -0.382 ----- ----- ----- 0.555 RESID 48 (V): -6.030 0.460 ----- ----- ----- 0.004 RESID 49 (F): 2.074 0.788 ----- ----- ----- -0.600 RESID 50 (E): -3.235 0.157 ----- ----- ----- 0.619 RESID 51 (E): 7.666 0.749 ----- ----- ----- 0.261 RESID 52 (L): 11.471 -0.430 ----- ----- ----- -0.061 RESID 53 (A): 8.420 -0.939 ----- ----- ----- 0.461 RESID 54 (S): -0.135 0.437 ----- ----- ----- 0.256 RESID 55 (E): -7.677 -0.453 ----- ----- ----- -0.120 RESID 56 (A): 2.264 -0.247 ----- ----- ----- 0.030 DATA CS_STAT_INFO N RMS: 4.756 ppm Count: 47 Average Difference: -0.569 +/- 4.772 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 57 Average Difference: 0.137 +/- 0.425 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 48 Average Difference: -0.142 +/- 0.698 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.759 -0.284 RESID 3 (R): N 117.071 117.071 117.891 -0.820 RESID 3 (R): HA 4.625 4.625 5.241 -0.616 RESID 3 (R): H 8.107 8.107 8.230 -0.123 RESID 4 (M): N 117.614 117.614 118.450 -0.836 RESID 4 (M): HA 5.110 5.110 4.691 0.419 RESID 4 (M): H 8.381 8.381 8.187 0.194 RESID 5 (Q): N 122.654 122.654 117.375 5.279 RESID 5 (Q): HA 5.037 5.037 4.689 0.348 RESID 5 (Q): H 9.675 9.675 7.976 1.699 RESID 6 (C): N 135.155 135.155 124.381 10.774 RESID 6 (C): HA 2.658 2.658 4.029 -1.371 RESID 6 (C): H 9.415 9.415 8.107 1.308 RESID 7 (S): N 125.596 125.596 125.808 -0.212 RESID 7 (S): HA 4.167 4.167 4.454 -0.287 RESID 7 (S): H 8.147 8.147 8.793 -0.646 RESID 8 (V): N 128.046 128.046 120.434 7.612 RESID 8 (V): HA 3.867 3.867 4.117 -0.250 RESID 8 (V): H 9.074 9.074 8.207 0.867 RESID 9 (C): N 124.350 124.350 118.053 6.297 RESID 9 (C): HA 4.877 4.877 4.612 0.265 RESID 9 (C): H 9.443 9.443 8.113 1.330 RESID 10 (Q): N 115.176 115.176 118.619 -3.443 RESID 10 (Q): HA 3.992 3.992 4.113 -0.121 RESID 10 (Q): H 7.596 7.596 8.205 -0.609 RESID 11 (W): N 128.644 128.644 120.995 7.649 RESID 11 (W): HA 4.098 4.098 4.865 -0.767 RESID 11 (W): H 9.200 9.200 8.191 1.009 RESID 12 (I): N 125.601 125.601 129.777 -4.176 RESID 12 (I): HA 4.314 4.314 4.363 -0.049 RESID 12 (I): H 6.788 6.788 8.342 -1.554 RESID 13 (Y): N 126.171 126.171 130.338 -4.167 RESID 13 (Y): HA 3.877 3.877 4.297 -0.420 RESID 13 (Y): H 8.986 8.986 8.377 0.609 RESID 14 (D): N 129.316 129.316 127.615 1.701 RESID 14 (D): HA 4.835 4.835 4.978 -0.143 RESID 14 (D): H 8.569 8.569 7.532 1.037 RESID 15 (P): HA 3.972 3.972 4.095 -0.123 RESID 16 (A): N 117.037 117.037 117.298 -0.261 RESID 16 (A): HA 3.848 3.848 4.214 -0.366 RESID 16 (A): H 7.923 7.923 8.390 -0.467 RESID 17 (K): N 115.236 115.236 114.880 0.356 RESID 17 (K): HA 4.254 4.254 4.571 -0.317 RESID 17 (K): H 7.635 7.635 8.227 -0.592 RESID 18 (G): N 105.765 105.765 110.837 -5.072 RESID 18 (G): H 7.865 7.865 8.043 -0.178 RESID 19 (E): N 122.724 122.724 121.373 1.351 RESID 19 (E): HA 5.079 5.079 5.028 0.051 RESID 19 (E): H 9.072 9.072 8.377 0.695 RESID 20 (P): HA 4.198 4.198 4.424 -0.226 RESID 21 (M): N 120.818 120.818 116.037 4.781 RESID 21 (M): HA 4.259 4.259 4.697 -0.438 RESID 21 (M): H 9.643 9.643 7.814 1.829 RESID 22 (Q): N 118.335 118.335 119.475 -1.140 RESID 22 (Q): HA 4.455 4.455 4.460 -0.005 RESID 22 (Q): H 7.656 7.656 7.926 -0.270 RESID 23 (D): N 115.262 115.262 117.460 -2.198 RESID 23 (D): HA 4.164 4.164 4.545 -0.381 RESID 23 (D): H 7.757 7.757 8.493 -0.736 RESID 24 (V): N 119.478 119.478 117.825 1.653 RESID 24 (V): HA 4.163 4.163 4.415 -0.252 RESID 24 (V): H 7.534 7.534 7.662 -0.128 RESID 25 (A): N 132.445 132.445 129.111 3.334 RESID 25 (A): HA 4.400 4.400 4.694 -0.294 RESID 25 (A): H 8.565 8.565 8.343 0.222 RESID 26 (P): HA 3.664 3.664 4.219 -0.555 RESID 27 (G): N 106.448 106.448 107.102 -0.654 RESID 27 (G): H 8.200 8.200 8.697 -0.497 RESID 28 (T): N 118.305 118.305 115.422 2.883 RESID 28 (T): HA 4.355 4.355 4.623 -0.268 RESID 28 (T): H 7.251 7.251 7.832 -0.581 RESID 29 (P): HA 4.684 4.684 4.411 0.273 RESID 30 (W): N 123.786 123.786 127.177 -3.391 RESID 30 (W): HA 3.957 3.957 4.010 -0.053 RESID 30 (W): H 9.563 9.563 8.824 0.739 RESID 31 (S): N 111.431 111.431 112.016 -0.585 RESID 31 (S): HA 3.859 3.859 3.915 -0.056 RESID 31 (S): H 8.443 8.443 7.982 0.461 RESID 32 (E): N 119.555 119.555 119.547 0.008 RESID 32 (E): HA 4.169 4.169 4.135 0.034 RESID 32 (E): H 7.594 7.594 7.801 -0.207 RESID 33 (V): N 125.616 125.616 122.227 3.389 RESID 33 (V): HA 3.537 3.537 3.746 -0.209 RESID 33 (V): H 7.063 7.063 7.773 -0.710 RESID 34 (P): HA 4.155 4.155 4.276 -0.121 RESID 35 (D): N 118.884 118.884 125.414 -6.530 RESID 35 (D): HA 4.053 4.053 4.305 -0.252 RESID 35 (D): H 8.381 8.381 8.518 -0.137 RESID 36 (N): N 115.350 115.350 120.469 -5.119 RESID 36 (N): HA 4.554 4.554 4.586 -0.032 RESID 36 (N): H 7.864 7.864 8.174 -0.310 RESID 37 (F): N 122.004 122.004 122.829 -0.825 RESID 37 (F): HA 3.864 3.864 4.156 -0.292 RESID 37 (F): H 7.397 7.397 7.638 -0.241 RESID 38 (L): N 127.420 127.420 125.490 1.930 RESID 38 (L): HA 4.724 4.724 4.638 0.086 RESID 38 (L): H 7.907 7.907 7.453 0.454 RESID 39 (C): N 125.807 125.807 119.003 6.804 RESID 39 (C): HA 4.054 4.054 4.430 -0.376 RESID 39 (C): H 9.568 9.568 8.638 0.930 RESID 40 (P): HA 3.879 3.879 4.251 -0.372 RESID 41 (E): N 120.864 120.864 120.963 -0.099 RESID 41 (E): HA 4.324 4.324 4.261 0.063 RESID 41 (E): H 8.422 8.422 8.602 -0.180 RESID 42 (C): N 121.478 121.478 118.926 2.552 RESID 42 (C): HA 4.774 4.774 4.883 -0.109 RESID 42 (C): H 8.562 8.562 8.090 0.472 RESID 43 (S): N 114.585 114.585 115.015 -0.430 RESID 43 (S): HA 4.048 4.048 4.350 -0.302 RESID 43 (S): H 7.905 7.905 8.036 -0.131 RESID 44 (L): HA 4.627 4.627 4.742 -0.115 RESID 44 (L): H 7.920 7.920 8.192 -0.272 RESID 45 (G): N 103.239 103.239 109.390 -6.151 RESID 45 (G): H 8.158 8.158 8.757 -0.599 RESID 46 (K): N 113.276 113.276 117.036 -3.760 RESID 46 (K): HA 4.114 4.114 4.231 -0.117 RESID 46 (K): H 8.269 8.269 8.400 -0.131 RESID 47 (D): N 115.186 115.186 116.659 -1.473 RESID 47 (D): HA 4.493 4.493 5.036 -0.543 RESID 47 (D): H 8.910 8.910 8.234 0.676 RESID 48 (V): N 110.836 110.836 117.758 -6.922 RESID 48 (V): HA 4.607 4.607 4.126 0.481 RESID 48 (V): H 7.756 7.756 7.964 -0.208 RESID 49 (F): N 124.366 124.366 120.034 4.332 RESID 49 (F): HA 4.869 4.869 4.027 0.842 RESID 49 (F): H 8.064 8.064 8.294 -0.230 RESID 50 (E): N 120.147 120.147 123.234 -3.087 RESID 50 (E): HA 4.619 4.619 3.932 0.687 RESID 50 (E): H 8.729 8.729 8.459 0.270 RESID 51 (E): N 123.941 123.941 116.188 7.753 RESID 51 (E): HA 4.753 4.753 3.750 1.003 RESID 51 (E): H 8.739 8.739 8.169 0.570 RESID 52 (L): N 126.863 126.863 121.253 5.610 RESID 52 (L): HA 4.312 4.312 4.514 -0.202 RESID 52 (L): H 8.207 8.207 7.957 0.250 RESID 53 (A): N 128.679 128.679 123.349 5.330 RESID 53 (A): HA 4.259 4.259 4.958 -0.699 RESID 53 (A): H 8.494 8.494 7.971 0.523 RESID 54 (S): N 113.369 113.369 115.132 -1.763 RESID 54 (S): HA 4.706 4.706 4.235 0.471 RESID 54 (S): H 8.893 8.893 8.695 0.198 RESID 55 (E): N 115.612 115.612 122.488 -6.876 RESID 55 (E): HA 3.776 3.776 4.193 -0.417 RESID 55 (E): H 8.296 8.296 8.279 0.017 RESID 56 (A): N 125.675 125.675 127.435 -1.760 RESID 56 (A): HA 4.223 4.223 4.126 0.097 RESID 56 (A): H 8.185 8.185 8.576 -0.391 N HA C CA CB H RESID 3 (R): -0.820 -0.616 ----- ----- ----- -0.123 RESID 4 (M): -0.836 0.419 ----- ----- ----- 0.194 RESID 5 (Q): 5.279 0.348 ----- ----- ----- 1.699 RESID 6 (C): 10.774 -1.371 ----- ----- ----- 1.308 RESID 7 (S): -0.212 -0.287 ----- ----- ----- -0.646 RESID 8 (V): 7.612 -0.250 ----- ----- ----- 0.867 RESID 9 (C): 6.297 0.265 ----- ----- ----- 1.330 RESID 10 (Q): -3.443 -0.121 ----- ----- ----- -0.609 RESID 11 (W): 7.649 -0.767 ----- ----- ----- 1.009 RESID 12 (I): -4.176 -0.049 ----- ----- ----- -1.554 RESID 13 (Y): -4.167 -0.420 ----- ----- ----- 0.609 RESID 14 (D): 1.701 -0.143 ----- ----- ----- 1.037 RESID 15 (P): ----- -0.123 ----- ----- ----- ----- RESID 16 (A): -0.261 -0.366 ----- ----- ----- -0.467 RESID 17 (K): 0.356 -0.317 ----- ----- ----- -0.592 RESID 18 (G): -5.072 ----- ----- ----- ----- -0.178 RESID 19 (E): 1.351 0.051 ----- ----- ----- 0.695 RESID 20 (P): ----- -0.226 ----- ----- ----- ----- RESID 21 (M): 4.781 -0.438 ----- ----- ----- 1.829 RESID 22 (Q): -1.140 -0.005 ----- ----- ----- -0.270 RESID 23 (D): -2.198 -0.381 ----- ----- ----- -0.736 RESID 24 (V): 1.653 -0.252 ----- ----- ----- -0.128 RESID 25 (A): 3.334 -0.294 ----- ----- ----- 0.222 RESID 26 (P): ----- -0.555 ----- ----- ----- ----- RESID 27 (G): -0.654 ----- ----- ----- ----- -0.497 RESID 28 (T): 2.883 -0.268 ----- ----- ----- -0.581 RESID 29 (P): ----- 0.273 ----- ----- ----- ----- RESID 30 (W): -3.391 -0.053 ----- ----- ----- 0.739 RESID 31 (S): -0.585 -0.056 ----- ----- ----- 0.461 RESID 32 (E): 0.008 0.034 ----- ----- ----- -0.207 RESID 33 (V): 3.389 -0.209 ----- ----- ----- -0.710 RESID 34 (P): ----- -0.121 ----- ----- ----- ----- RESID 35 (D): -6.530 -0.252 ----- ----- ----- -0.137 RESID 36 (N): -5.119 -0.032 ----- ----- ----- -0.310 RESID 37 (F): -0.825 -0.292 ----- ----- ----- -0.241 RESID 38 (L): 1.930 0.086 ----- ----- ----- 0.454 RESID 39 (C): 6.804 -0.376 ----- ----- ----- 0.930 RESID 40 (P): ----- -0.372 ----- ----- ----- ----- RESID 41 (E): -0.099 0.063 ----- ----- ----- -0.180 RESID 42 (C): 2.552 -0.109 ----- ----- ----- 0.472 RESID 43 (S): -0.430 -0.302 ----- ----- ----- -0.131 RESID 44 (L): ----- -0.115 ----- ----- ----- -0.272 RESID 45 (G): -6.151 ----- ----- ----- ----- -0.599 RESID 46 (K): -3.760 -0.117 ----- ----- ----- -0.131 RESID 47 (D): -1.473 -0.543 ----- ----- ----- 0.676 RESID 48 (V): -6.922 0.481 ----- ----- ----- -0.208 RESID 49 (F): 4.332 0.842 ----- ----- ----- -0.230 RESID 50 (E): -3.087 0.687 ----- ----- ----- 0.270 RESID 51 (E): 7.753 1.003 ----- ----- ----- 0.570 RESID 52 (L): 5.610 -0.202 ----- ----- ----- 0.250 RESID 53 (A): 5.330 -0.699 ----- ----- ----- 0.523 RESID 54 (S): -1.763 0.471 ----- ----- ----- 0.198 RESID 55 (E): -6.876 -0.417 ----- ----- ----- 0.017 RESID 56 (A): -1.760 0.097 ----- ----- ----- -0.391 DATA CS_STAT_INFO N RMS: 4.336 ppm Count: 47 Average Difference: -0.418 +/- 4.363 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 57 Average Difference: 0.087 +/- 0.420 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 48 Average Difference: -0.130 +/- 0.691 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.668 -0.193 RESID 3 (R): N 117.071 117.071 117.512 -0.441 RESID 3 (R): HA 4.625 4.625 5.227 -0.602 RESID 3 (R): H 8.107 8.107 8.319 -0.212 RESID 4 (M): N 117.614 117.614 120.018 -2.404 RESID 4 (M): HA 5.110 5.110 4.792 0.318 RESID 4 (M): H 8.381 8.381 8.316 0.065 RESID 5 (Q): N 122.654 122.654 117.754 4.900 RESID 5 (Q): HA 5.037 5.037 5.456 -0.419 RESID 5 (Q): H 9.675 9.675 8.280 1.395 RESID 6 (C): N 135.155 135.155 118.209 16.946 RESID 6 (C): HA 2.658 2.658 4.191 -1.533 RESID 6 (C): H 9.415 9.415 8.604 0.811 RESID 7 (S): N 125.596 125.596 118.374 7.222 RESID 7 (S): HA 4.167 4.167 4.506 -0.339 RESID 7 (S): H 8.147 8.147 8.520 -0.373 RESID 8 (V): N 128.046 128.046 121.460 6.586 RESID 8 (V): HA 3.867 3.867 4.187 -0.320 RESID 8 (V): H 9.074 9.074 8.012 1.062 RESID 9 (C): N 124.350 124.350 118.811 5.539 RESID 9 (C): HA 4.877 4.877 4.603 0.274 RESID 9 (C): H 9.443 9.443 8.322 1.121 RESID 10 (Q): N 115.176 115.176 119.632 -4.456 RESID 10 (Q): HA 3.992 3.992 4.117 -0.125 RESID 10 (Q): H 7.596 7.596 8.367 -0.771 RESID 11 (W): N 128.644 128.644 121.934 6.710 RESID 11 (W): HA 4.098 4.098 4.878 -0.780 RESID 11 (W): H 9.200 9.200 7.734 1.466 RESID 12 (I): N 125.601 125.601 130.252 -4.651 RESID 12 (I): HA 4.314 4.314 4.361 -0.047 RESID 12 (I): H 6.788 6.788 8.558 -1.770 RESID 13 (Y): N 126.171 126.171 130.697 -4.526 RESID 13 (Y): HA 3.877 3.877 3.743 0.134 RESID 13 (Y): H 8.986 8.986 9.109 -0.123 RESID 14 (D): N 129.316 129.316 127.083 2.233 RESID 14 (D): HA 4.835 4.835 4.885 -0.050 RESID 14 (D): H 8.569 8.569 7.565 1.004 RESID 15 (P): HA 3.972 3.972 3.962 0.010 RESID 16 (A): N 117.037 117.037 117.526 -0.489 RESID 16 (A): HA 3.848 3.848 4.154 -0.306 RESID 16 (A): H 7.923 7.923 8.344 -0.421 RESID 17 (K): N 115.236 115.236 114.647 0.589 RESID 17 (K): HA 4.254 4.254 4.558 -0.304 RESID 17 (K): H 7.635 7.635 8.122 -0.487 RESID 18 (G): N 105.765 105.765 110.755 -4.990 RESID 18 (G): H 7.865 7.865 8.478 -0.613 RESID 19 (E): N 122.724 122.724 121.215 1.509 RESID 19 (E): HA 5.079 5.079 4.987 0.092 RESID 19 (E): H 9.072 9.072 8.171 0.901 RESID 20 (P): HA 4.198 4.198 4.523 -0.325 RESID 21 (M): N 120.818 120.818 116.339 4.479 RESID 21 (M): HA 4.259 4.259 4.705 -0.446 RESID 21 (M): H 9.643 9.643 7.625 2.018 RESID 22 (Q): N 118.335 118.335 120.488 -2.153 RESID 22 (Q): HA 4.455 4.455 4.553 -0.098 RESID 22 (Q): H 7.656 7.656 7.797 -0.141 RESID 23 (D): N 115.262 115.262 116.978 -1.716 RESID 23 (D): HA 4.164 4.164 4.472 -0.308 RESID 23 (D): H 7.757 7.757 8.578 -0.821 RESID 24 (V): N 119.478 119.478 118.679 0.799 RESID 24 (V): HA 4.163 4.163 4.216 -0.053 RESID 24 (V): H 7.534 7.534 7.545 -0.011 RESID 25 (A): N 132.445 132.445 129.406 3.039 RESID 25 (A): HA 4.400 4.400 4.671 -0.271 RESID 25 (A): H 8.565 8.565 8.201 0.364 RESID 26 (P): HA 3.664 3.664 4.142 -0.478 RESID 27 (G): N 106.448 106.448 110.581 -4.133 RESID 27 (G): H 8.200 8.200 8.624 -0.424 RESID 28 (T): N 118.305 118.305 116.808 1.497 RESID 28 (T): HA 4.355 4.355 4.679 -0.324 RESID 28 (T): H 7.251 7.251 7.983 -0.732 RESID 29 (P): HA 4.684 4.684 4.345 0.339 RESID 30 (W): N 123.786 123.786 126.811 -3.025 RESID 30 (W): HA 3.957 3.957 4.017 -0.060 RESID 30 (W): H 9.563 9.563 8.882 0.681 RESID 31 (S): N 111.431 111.431 113.583 -2.152 RESID 31 (S): HA 3.859 3.859 3.981 -0.122 RESID 31 (S): H 8.443 8.443 8.164 0.279 RESID 32 (E): N 119.555 119.555 118.978 0.577 RESID 32 (E): HA 4.169 4.169 4.154 0.015 RESID 32 (E): H 7.594 7.594 7.839 -0.245 RESID 33 (V): N 125.616 125.616 122.085 3.531 RESID 33 (V): HA 3.537 3.537 3.914 -0.377 RESID 33 (V): H 7.063 7.063 7.138 -0.075 RESID 34 (P): HA 4.155 4.155 4.313 -0.158 RESID 35 (D): N 118.884 118.884 121.113 -2.229 RESID 35 (D): HA 4.053 4.053 4.119 -0.066 RESID 35 (D): H 8.381 8.381 8.712 -0.331 RESID 36 (N): N 115.350 115.350 116.436 -1.086 RESID 36 (N): HA 4.554 4.554 4.485 0.069 RESID 36 (N): H 7.864 7.864 8.062 -0.198 RESID 37 (F): N 122.004 122.004 120.329 1.675 RESID 37 (F): HA 3.864 3.864 4.305 -0.441 RESID 37 (F): H 7.397 7.397 7.759 -0.362 RESID 38 (L): N 127.420 127.420 128.321 -0.901 RESID 38 (L): HA 4.724 4.724 4.464 0.260 RESID 38 (L): H 7.907 7.907 7.240 0.667 RESID 39 (C): N 125.807 125.807 124.502 1.305 RESID 39 (C): HA 4.054 4.054 4.275 -0.221 RESID 39 (C): H 9.568 9.568 8.963 0.605 RESID 40 (P): HA 3.879 3.879 4.212 -0.333 RESID 41 (E): N 120.864 120.864 117.763 3.101 RESID 41 (E): HA 4.324 4.324 4.356 -0.032 RESID 41 (E): H 8.422 8.422 8.067 0.355 RESID 42 (C): N 121.478 121.478 117.365 4.113 RESID 42 (C): HA 4.774 4.774 4.994 -0.220 RESID 42 (C): H 8.562 8.562 7.539 1.023 RESID 43 (S): N 114.585 114.585 118.109 -3.524 RESID 43 (S): HA 4.048 4.048 4.002 0.046 RESID 43 (S): H 7.905 7.905 8.645 -0.740 RESID 44 (L): HA 4.627 4.627 4.276 0.351 RESID 44 (L): H 7.920 7.920 7.880 0.040 RESID 45 (G): N 103.239 103.239 112.816 -9.577 RESID 45 (G): H 8.158 8.158 8.735 -0.577 RESID 46 (K): N 113.276 113.276 116.737 -3.461 RESID 46 (K): HA 4.114 4.114 4.221 -0.107 RESID 46 (K): H 8.269 8.269 7.710 0.559 RESID 47 (D): N 115.186 115.186 117.273 -2.087 RESID 47 (D): HA 4.493 4.493 4.935 -0.442 RESID 47 (D): H 8.910 8.910 8.257 0.653 RESID 48 (V): N 110.836 110.836 116.720 -5.884 RESID 48 (V): HA 4.607 4.607 4.164 0.443 RESID 48 (V): H 7.756 7.756 7.773 -0.017 RESID 49 (F): N 124.366 124.366 121.104 3.262 RESID 49 (F): HA 4.869 4.869 4.108 0.761 RESID 49 (F): H 8.064 8.064 8.189 -0.125 RESID 50 (E): N 120.147 120.147 123.364 -3.217 RESID 50 (E): HA 4.619 4.619 4.453 0.166 RESID 50 (E): H 8.729 8.729 7.934 0.795 RESID 51 (E): N 123.941 123.941 116.455 7.486 RESID 51 (E): HA 4.753 4.753 4.006 0.747 RESID 51 (E): H 8.739 8.739 8.502 0.237 RESID 52 (L): N 126.863 126.863 115.978 10.885 RESID 52 (L): HA 4.312 4.312 4.734 -0.422 RESID 52 (L): H 8.207 8.207 8.165 0.042 RESID 53 (A): N 128.679 128.679 120.425 8.254 RESID 53 (A): HA 4.259 4.259 4.963 -0.704 RESID 53 (A): H 8.494 8.494 8.138 0.356 RESID 54 (S): N 113.369 113.369 113.939 -0.570 RESID 54 (S): HA 4.706 4.706 4.038 0.668 RESID 54 (S): H 8.893 8.893 8.807 0.086 RESID 55 (E): N 115.612 115.612 118.904 -3.292 RESID 55 (E): HA 3.776 3.776 4.477 -0.701 RESID 55 (E): H 8.296 8.296 7.892 0.404 RESID 56 (A): N 125.675 125.675 125.807 -0.132 RESID 56 (A): HA 4.223 4.223 4.385 -0.162 RESID 56 (A): H 8.185 8.185 8.459 -0.274 N HA C CA CB H RESID 3 (R): -0.441 -0.602 ----- ----- ----- -0.212 RESID 4 (M): -2.404 0.318 ----- ----- ----- 0.065 RESID 5 (Q): 4.900 -0.419 ----- ----- ----- 1.395 RESID 6 (C): 16.946 -1.533 ----- ----- ----- 0.811 RESID 7 (S): 7.222 -0.339 ----- ----- ----- -0.373 RESID 8 (V): 6.586 -0.320 ----- ----- ----- 1.062 RESID 9 (C): 5.539 0.274 ----- ----- ----- 1.121 RESID 10 (Q): -4.456 -0.125 ----- ----- ----- -0.771 RESID 11 (W): 6.710 -0.780 ----- ----- ----- 1.466 RESID 12 (I): -4.651 -0.047 ----- ----- ----- -1.770 RESID 13 (Y): -4.526 0.134 ----- ----- ----- -0.123 RESID 14 (D): 2.233 -0.050 ----- ----- ----- 1.004 RESID 15 (P): ----- 0.010 ----- ----- ----- ----- RESID 16 (A): -0.489 -0.306 ----- ----- ----- -0.421 RESID 17 (K): 0.589 -0.304 ----- ----- ----- -0.487 RESID 18 (G): -4.990 ----- ----- ----- ----- -0.613 RESID 19 (E): 1.509 0.092 ----- ----- ----- 0.901 RESID 20 (P): ----- -0.325 ----- ----- ----- ----- RESID 21 (M): 4.479 -0.446 ----- ----- ----- 2.018 RESID 22 (Q): -2.153 -0.098 ----- ----- ----- -0.141 RESID 23 (D): -1.716 -0.308 ----- ----- ----- -0.821 RESID 24 (V): 0.799 -0.053 ----- ----- ----- -0.011 RESID 25 (A): 3.039 -0.271 ----- ----- ----- 0.364 RESID 26 (P): ----- -0.478 ----- ----- ----- ----- RESID 27 (G): -4.133 ----- ----- ----- ----- -0.424 RESID 28 (T): 1.497 -0.324 ----- ----- ----- -0.732 RESID 29 (P): ----- 0.339 ----- ----- ----- ----- RESID 30 (W): -3.025 -0.060 ----- ----- ----- 0.681 RESID 31 (S): -2.152 -0.122 ----- ----- ----- 0.279 RESID 32 (E): 0.577 0.015 ----- ----- ----- -0.245 RESID 33 (V): 3.531 -0.377 ----- ----- ----- -0.075 RESID 34 (P): ----- -0.158 ----- ----- ----- ----- RESID 35 (D): -2.229 -0.066 ----- ----- ----- -0.331 RESID 36 (N): -1.086 0.069 ----- ----- ----- -0.198 RESID 37 (F): 1.675 -0.441 ----- ----- ----- -0.362 RESID 38 (L): -0.901 0.260 ----- ----- ----- 0.667 RESID 39 (C): 1.305 -0.221 ----- ----- ----- 0.605 RESID 40 (P): ----- -0.333 ----- ----- ----- ----- RESID 41 (E): 3.101 -0.032 ----- ----- ----- 0.355 RESID 42 (C): 4.113 -0.220 ----- ----- ----- 1.023 RESID 43 (S): -3.524 0.046 ----- ----- ----- -0.740 RESID 44 (L): ----- 0.351 ----- ----- ----- 0.040 RESID 45 (G): -9.577 ----- ----- ----- ----- -0.577 RESID 46 (K): -3.461 -0.107 ----- ----- ----- 0.559 RESID 47 (D): -2.087 -0.442 ----- ----- ----- 0.653 RESID 48 (V): -5.884 0.443 ----- ----- ----- -0.017 RESID 49 (F): 3.262 0.761 ----- ----- ----- -0.125 RESID 50 (E): -3.217 0.166 ----- ----- ----- 0.795 RESID 51 (E): 7.486 0.747 ----- ----- ----- 0.237 RESID 52 (L): 10.885 -0.422 ----- ----- ----- 0.042 RESID 53 (A): 8.254 -0.704 ----- ----- ----- 0.356 RESID 54 (S): -0.570 0.668 ----- ----- ----- 0.086 RESID 55 (E): -3.292 -0.701 ----- ----- ----- 0.404 RESID 56 (A): -0.132 -0.162 ----- ----- ----- -0.274 DATA CS_STAT_INFO N RMS: 4.913 ppm Count: 47 Average Difference: -0.748 +/- 4.908 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 57 Average Difference: 0.096 +/- 0.415 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 48 Average Difference: -0.149 +/- 0.712 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.749 -0.274 RESID 3 (R): N 117.071 117.071 115.281 1.790 RESID 3 (R): HA 4.625 4.625 4.554 0.071 RESID 3 (R): H 8.107 8.107 8.278 -0.171 RESID 4 (M): N 117.614 117.614 119.382 -1.768 RESID 4 (M): HA 5.110 5.110 4.795 0.315 RESID 4 (M): H 8.381 8.381 8.252 0.129 RESID 5 (Q): N 122.654 122.654 118.372 4.282 RESID 5 (Q): HA 5.037 5.037 4.724 0.313 RESID 5 (Q): H 9.675 9.675 8.348 1.327 RESID 6 (C): N 135.155 135.155 121.847 13.308 RESID 6 (C): HA 2.658 2.658 4.046 -1.388 RESID 6 (C): H 9.415 9.415 8.294 1.121 RESID 7 (S): N 125.596 125.596 119.611 5.985 RESID 7 (S): HA 4.167 4.167 4.616 -0.449 RESID 7 (S): H 8.147 8.147 8.508 -0.361 RESID 8 (V): N 128.046 128.046 119.117 8.929 RESID 8 (V): HA 3.867 3.867 4.163 -0.296 RESID 8 (V): H 9.074 9.074 7.995 1.079 RESID 9 (C): N 124.350 124.350 116.576 7.774 RESID 9 (C): HA 4.877 4.877 4.825 0.052 RESID 9 (C): H 9.443 9.443 8.008 1.435 RESID 10 (Q): N 115.176 115.176 120.019 -4.843 RESID 10 (Q): HA 3.992 3.992 4.134 -0.142 RESID 10 (Q): H 7.596 7.596 8.162 -0.566 RESID 11 (W): N 128.644 128.644 121.261 7.383 RESID 11 (W): HA 4.098 4.098 4.676 -0.578 RESID 11 (W): H 9.200 9.200 7.659 1.541 RESID 12 (I): N 125.601 125.601 128.438 -2.837 RESID 12 (I): HA 4.314 4.314 3.932 0.382 RESID 12 (I): H 6.788 6.788 8.152 -1.364 RESID 13 (Y): N 126.171 126.171 130.603 -4.432 RESID 13 (Y): HA 3.877 3.877 3.786 0.091 RESID 13 (Y): H 8.986 8.986 8.772 0.214 RESID 14 (D): N 129.316 129.316 126.183 3.133 RESID 14 (D): HA 4.835 4.835 4.512 0.323 RESID 14 (D): H 8.569 8.569 7.529 1.040 RESID 15 (P): HA 3.972 3.972 3.890 0.082 RESID 16 (A): N 117.037 117.037 118.788 -1.751 RESID 16 (A): HA 3.848 3.848 4.156 -0.308 RESID 16 (A): H 7.923 7.923 8.468 -0.545 RESID 17 (K): N 115.236 115.236 113.716 1.520 RESID 17 (K): HA 4.254 4.254 4.554 -0.300 RESID 17 (K): H 7.635 7.635 7.862 -0.227 RESID 18 (G): N 105.765 105.765 110.046 -4.281 RESID 18 (G): H 7.865 7.865 8.511 -0.646 RESID 19 (E): N 122.724 122.724 122.656 0.068 RESID 19 (E): HA 5.079 5.079 4.984 0.095 RESID 19 (E): H 9.072 9.072 8.398 0.674 RESID 20 (P): HA 4.198 4.198 4.313 -0.115 RESID 21 (M): N 120.818 120.818 117.635 3.183 RESID 21 (M): HA 4.259 4.259 4.215 0.044 RESID 21 (M): H 9.643 9.643 8.663 0.980 RESID 22 (Q): N 118.335 118.335 118.489 -0.154 RESID 22 (Q): HA 4.455 4.455 4.456 -0.001 RESID 22 (Q): H 7.656 7.656 8.132 -0.476 RESID 23 (D): N 115.262 115.262 117.235 -1.973 RESID 23 (D): HA 4.164 4.164 4.443 -0.279 RESID 23 (D): H 7.757 7.757 8.398 -0.641 RESID 24 (V): N 119.478 119.478 117.220 2.258 RESID 24 (V): HA 4.163 4.163 4.359 -0.196 RESID 24 (V): H 7.534 7.534 8.003 -0.469 RESID 25 (A): N 132.445 132.445 129.825 2.620 RESID 25 (A): HA 4.400 4.400 4.878 -0.478 RESID 25 (A): H 8.565 8.565 8.406 0.159 RESID 26 (P): HA 3.664 3.664 4.224 -0.560 RESID 27 (G): N 106.448 106.448 109.830 -3.382 RESID 27 (G): H 8.200 8.200 8.973 -0.773 RESID 28 (T): N 118.305 118.305 115.045 3.260 RESID 28 (T): HA 4.355 4.355 4.621 -0.266 RESID 28 (T): H 7.251 7.251 7.812 -0.561 RESID 29 (P): HA 4.684 4.684 4.432 0.252 RESID 30 (W): N 123.786 123.786 124.417 -0.631 RESID 30 (W): HA 3.957 3.957 4.165 -0.208 RESID 30 (W): H 9.563 9.563 8.727 0.836 RESID 31 (S): N 111.431 111.431 112.370 -0.939 RESID 31 (S): HA 3.859 3.859 4.184 -0.325 RESID 31 (S): H 8.443 8.443 7.988 0.455 RESID 32 (E): N 119.555 119.555 119.591 -0.036 RESID 32 (E): HA 4.169 4.169 4.142 0.027 RESID 32 (E): H 7.594 7.594 7.701 -0.107 RESID 33 (V): N 125.616 125.616 122.297 3.319 RESID 33 (V): HA 3.537 3.537 3.784 -0.247 RESID 33 (V): H 7.063 7.063 7.284 -0.221 RESID 34 (P): HA 4.155 4.155 4.273 -0.118 RESID 35 (D): N 118.884 118.884 116.269 2.615 RESID 35 (D): HA 4.053 4.053 4.545 -0.492 RESID 35 (D): H 8.381 8.381 8.595 -0.214 RESID 36 (N): N 115.350 115.350 116.665 -1.315 RESID 36 (N): HA 4.554 4.554 4.814 -0.260 RESID 36 (N): H 7.864 7.864 8.191 -0.327 RESID 37 (F): N 122.004 122.004 120.533 1.471 RESID 37 (F): HA 3.864 3.864 4.648 -0.784 RESID 37 (F): H 7.397 7.397 7.827 -0.429 RESID 38 (L): N 127.420 127.420 124.225 3.195 RESID 38 (L): HA 4.724 4.724 4.536 0.188 RESID 38 (L): H 7.907 7.907 7.505 0.402 RESID 39 (C): N 125.807 125.807 121.277 4.530 RESID 39 (C): HA 4.054 4.054 4.395 -0.341 RESID 39 (C): H 9.568 9.568 8.845 0.723 RESID 40 (P): HA 3.879 3.879 4.160 -0.281 RESID 41 (E): N 120.864 120.864 115.508 5.356 RESID 41 (E): HA 4.324 4.324 4.311 0.013 RESID 41 (E): H 8.422 8.422 7.992 0.430 RESID 42 (C): N 121.478 121.478 118.306 3.172 RESID 42 (C): HA 4.774 4.774 4.462 0.312 RESID 42 (C): H 8.562 8.562 8.669 -0.107 RESID 43 (S): N 114.585 114.585 115.177 -0.592 RESID 43 (S): HA 4.048 4.048 4.261 -0.213 RESID 43 (S): H 7.905 7.905 7.700 0.205 RESID 44 (L): HA 4.627 4.627 4.436 0.191 RESID 44 (L): H 7.920 7.920 7.880 0.040 RESID 45 (G): N 103.239 103.239 107.022 -3.783 RESID 45 (G): H 8.158 8.158 8.576 -0.418 RESID 46 (K): N 113.276 113.276 117.068 -3.792 RESID 46 (K): HA 4.114 4.114 4.248 -0.134 RESID 46 (K): H 8.269 8.269 8.471 -0.202 RESID 47 (D): N 115.186 115.186 116.770 -1.584 RESID 47 (D): HA 4.493 4.493 4.757 -0.264 RESID 47 (D): H 8.910 8.910 8.290 0.620 RESID 48 (V): N 110.836 110.836 116.796 -5.960 RESID 48 (V): HA 4.607 4.607 4.167 0.440 RESID 48 (V): H 7.756 7.756 7.834 -0.078 RESID 49 (F): N 124.366 124.366 122.343 2.023 RESID 49 (F): HA 4.869 4.869 4.115 0.754 RESID 49 (F): H 8.064 8.064 8.280 -0.216 RESID 50 (E): N 120.147 120.147 124.130 -3.983 RESID 50 (E): HA 4.619 4.619 4.391 0.228 RESID 50 (E): H 8.729 8.729 7.766 0.963 RESID 51 (E): N 123.941 123.941 116.035 7.906 RESID 51 (E): HA 4.753 4.753 4.005 0.748 RESID 51 (E): H 8.739 8.739 8.346 0.393 RESID 52 (L): N 126.863 126.863 115.484 11.379 RESID 52 (L): HA 4.312 4.312 4.869 -0.557 RESID 52 (L): H 8.207 8.207 8.175 0.032 RESID 53 (A): N 128.679 128.679 120.212 8.467 RESID 53 (A): HA 4.259 4.259 4.631 -0.372 RESID 53 (A): H 8.494 8.494 8.146 0.348 RESID 54 (S): N 113.369 113.369 116.196 -2.827 RESID 54 (S): HA 4.706 4.706 4.012 0.694 RESID 54 (S): H 8.893 8.893 8.544 0.349 RESID 55 (E): N 115.612 115.612 122.123 -6.511 RESID 55 (E): HA 3.776 3.776 4.005 -0.229 RESID 55 (E): H 8.296 8.296 8.701 -0.405 RESID 56 (A): N 125.675 125.675 123.410 2.265 RESID 56 (A): HA 4.223 4.223 4.555 -0.332 RESID 56 (A): H 8.185 8.185 8.070 0.115 N HA C CA CB H RESID 3 (R): 1.790 0.071 ----- ----- ----- -0.171 RESID 4 (M): -1.768 0.315 ----- ----- ----- 0.129 RESID 5 (Q): 4.282 0.313 ----- ----- ----- 1.327 RESID 6 (C): 13.308 -1.388 ----- ----- ----- 1.121 RESID 7 (S): 5.985 -0.449 ----- ----- ----- -0.361 RESID 8 (V): 8.929 -0.296 ----- ----- ----- 1.079 RESID 9 (C): 7.774 0.052 ----- ----- ----- 1.435 RESID 10 (Q): -4.843 -0.142 ----- ----- ----- -0.566 RESID 11 (W): 7.383 -0.578 ----- ----- ----- 1.541 RESID 12 (I): -2.837 0.382 ----- ----- ----- -1.364 RESID 13 (Y): -4.432 0.091 ----- ----- ----- 0.214 RESID 14 (D): 3.133 0.323 ----- ----- ----- 1.040 RESID 15 (P): ----- 0.082 ----- ----- ----- ----- RESID 16 (A): -1.751 -0.308 ----- ----- ----- -0.545 RESID 17 (K): 1.520 -0.300 ----- ----- ----- -0.227 RESID 18 (G): -4.281 ----- ----- ----- ----- -0.646 RESID 19 (E): 0.068 0.095 ----- ----- ----- 0.674 RESID 20 (P): ----- -0.115 ----- ----- ----- ----- RESID 21 (M): 3.183 0.044 ----- ----- ----- 0.980 RESID 22 (Q): -0.154 -0.001 ----- ----- ----- -0.476 RESID 23 (D): -1.973 -0.279 ----- ----- ----- -0.641 RESID 24 (V): 2.258 -0.196 ----- ----- ----- -0.469 RESID 25 (A): 2.620 -0.478 ----- ----- ----- 0.159 RESID 26 (P): ----- -0.560 ----- ----- ----- ----- RESID 27 (G): -3.382 ----- ----- ----- ----- -0.773 RESID 28 (T): 3.260 -0.266 ----- ----- ----- -0.561 RESID 29 (P): ----- 0.252 ----- ----- ----- ----- RESID 30 (W): -0.631 -0.208 ----- ----- ----- 0.836 RESID 31 (S): -0.939 -0.325 ----- ----- ----- 0.455 RESID 32 (E): -0.036 0.027 ----- ----- ----- -0.107 RESID 33 (V): 3.319 -0.247 ----- ----- ----- -0.221 RESID 34 (P): ----- -0.118 ----- ----- ----- ----- RESID 35 (D): 2.615 -0.492 ----- ----- ----- -0.214 RESID 36 (N): -1.315 -0.260 ----- ----- ----- -0.327 RESID 37 (F): 1.471 -0.784 ----- ----- ----- -0.429 RESID 38 (L): 3.195 0.188 ----- ----- ----- 0.402 RESID 39 (C): 4.530 -0.341 ----- ----- ----- 0.723 RESID 40 (P): ----- -0.281 ----- ----- ----- ----- RESID 41 (E): 5.356 0.013 ----- ----- ----- 0.430 RESID 42 (C): 3.172 0.312 ----- ----- ----- -0.107 RESID 43 (S): -0.592 -0.213 ----- ----- ----- 0.205 RESID 44 (L): ----- 0.191 ----- ----- ----- 0.040 RESID 45 (G): -3.783 ----- ----- ----- ----- -0.418 RESID 46 (K): -3.792 -0.134 ----- ----- ----- -0.202 RESID 47 (D): -1.584 -0.264 ----- ----- ----- 0.620 RESID 48 (V): -5.960 0.440 ----- ----- ----- -0.078 RESID 49 (F): 2.023 0.754 ----- ----- ----- -0.216 RESID 50 (E): -3.983 0.228 ----- ----- ----- 0.963 RESID 51 (E): 7.906 0.748 ----- ----- ----- 0.393 RESID 52 (L): 11.379 -0.557 ----- ----- ----- 0.032 RESID 53 (A): 8.467 -0.372 ----- ----- ----- 0.348 RESID 54 (S): -2.827 0.694 ----- ----- ----- 0.349 RESID 55 (E): -6.511 -0.229 ----- ----- ----- -0.405 RESID 56 (A): 2.265 -0.332 ----- ----- ----- 0.115 DATA CS_STAT_INFO N RMS: 4.757 ppm Count: 47 Average Difference: -1.358 +/- 4.609 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 57 Average Difference: 0.060 +/- 0.405 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 48 Average Difference: -0.127 +/- 0.647 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.698 -0.223 RESID 3 (R): N 117.071 117.071 118.288 -1.217 RESID 3 (R): HA 4.625 4.625 5.100 -0.475 RESID 3 (R): H 8.107 8.107 8.194 -0.087 RESID 4 (M): N 117.614 117.614 118.987 -1.373 RESID 4 (M): HA 5.110 5.110 5.001 0.109 RESID 4 (M): H 8.381 8.381 8.663 -0.282 RESID 5 (Q): N 122.654 122.654 116.155 6.499 RESID 5 (Q): HA 5.037 5.037 5.209 -0.172 RESID 5 (Q): H 9.675 9.675 8.244 1.431 RESID 6 (C): N 135.155 135.155 120.147 15.008 RESID 6 (C): HA 2.658 2.658 4.515 -1.857 RESID 6 (C): H 9.415 9.415 8.321 1.094 RESID 7 (S): N 125.596 125.596 121.447 4.149 RESID 7 (S): HA 4.167 4.167 4.450 -0.283 RESID 7 (S): H 8.147 8.147 8.726 -0.579 RESID 8 (V): N 128.046 128.046 121.443 6.603 RESID 8 (V): HA 3.867 3.867 4.226 -0.359 RESID 8 (V): H 9.074 9.074 8.276 0.798 RESID 9 (C): N 124.350 124.350 117.520 6.830 RESID 9 (C): HA 4.877 4.877 4.724 0.153 RESID 9 (C): H 9.443 9.443 8.403 1.040 RESID 10 (Q): N 115.176 115.176 119.478 -4.302 RESID 10 (Q): HA 3.992 3.992 4.152 -0.160 RESID 10 (Q): H 7.596 7.596 8.240 -0.644 RESID 11 (W): N 128.644 128.644 121.755 6.889 RESID 11 (W): HA 4.098 4.098 4.943 -0.845 RESID 11 (W): H 9.200 9.200 7.750 1.450 RESID 12 (I): N 125.601 125.601 129.176 -3.575 RESID 12 (I): HA 4.314 4.314 4.323 -0.009 RESID 12 (I): H 6.788 6.788 8.414 -1.626 RESID 13 (Y): N 126.171 126.171 129.923 -3.752 RESID 13 (Y): HA 3.877 3.877 4.064 -0.187 RESID 13 (Y): H 8.986 8.986 8.811 0.175 RESID 14 (D): N 129.316 129.316 130.363 -1.047 RESID 14 (D): HA 4.835 4.835 4.984 -0.149 RESID 14 (D): H 8.569 8.569 7.933 0.636 RESID 15 (P): HA 3.972 3.972 4.036 -0.064 RESID 16 (A): N 117.037 117.037 119.163 -2.126 RESID 16 (A): HA 3.848 3.848 4.095 -0.247 RESID 16 (A): H 7.923 7.923 8.385 -0.462 RESID 17 (K): N 115.236 115.236 114.663 0.573 RESID 17 (K): HA 4.254 4.254 4.529 -0.275 RESID 17 (K): H 7.635 7.635 8.022 -0.387 RESID 18 (G): N 105.765 105.765 109.363 -3.598 RESID 18 (G): H 7.865 7.865 8.156 -0.291 RESID 19 (E): N 122.724 122.724 121.193 1.531 RESID 19 (E): HA 5.079 5.079 4.996 0.083 RESID 19 (E): H 9.072 9.072 8.343 0.729 RESID 20 (P): HA 4.198 4.198 4.329 -0.131 RESID 21 (M): N 120.818 120.818 115.834 4.984 RESID 21 (M): HA 4.259 4.259 4.611 -0.352 RESID 21 (M): H 9.643 9.643 7.855 1.788 RESID 22 (Q): N 118.335 118.335 119.218 -0.883 RESID 22 (Q): HA 4.455 4.455 4.519 -0.064 RESID 22 (Q): H 7.656 7.656 8.139 -0.483 RESID 23 (D): N 115.262 115.262 117.439 -2.177 RESID 23 (D): HA 4.164 4.164 4.440 -0.276 RESID 23 (D): H 7.757 7.757 7.958 -0.201 RESID 24 (V): N 119.478 119.478 118.758 0.720 RESID 24 (V): HA 4.163 4.163 4.287 -0.124 RESID 24 (V): H 7.534 7.534 7.429 0.105 RESID 25 (A): N 132.445 132.445 128.484 3.961 RESID 25 (A): HA 4.400 4.400 4.676 -0.276 RESID 25 (A): H 8.565 8.565 8.408 0.157 RESID 26 (P): HA 3.664 3.664 4.228 -0.564 RESID 27 (G): N 106.448 106.448 110.600 -4.152 RESID 27 (G): H 8.200 8.200 8.415 -0.215 RESID 28 (T): N 118.305 118.305 115.281 3.024 RESID 28 (T): HA 4.355 4.355 4.573 -0.218 RESID 28 (T): H 7.251 7.251 7.842 -0.591 RESID 29 (P): HA 4.684 4.684 4.284 0.400 RESID 30 (W): N 123.786 123.786 127.053 -3.267 RESID 30 (W): HA 3.957 3.957 4.028 -0.071 RESID 30 (W): H 9.563 9.563 8.737 0.826 RESID 31 (S): N 111.431 111.431 112.414 -0.983 RESID 31 (S): HA 3.859 3.859 3.901 -0.042 RESID 31 (S): H 8.443 8.443 7.958 0.485 RESID 32 (E): N 119.555 119.555 120.878 -1.323 RESID 32 (E): HA 4.169 4.169 4.146 0.023 RESID 32 (E): H 7.594 7.594 7.813 -0.219 RESID 33 (V): N 125.616 125.616 122.256 3.360 RESID 33 (V): HA 3.537 3.537 3.877 -0.340 RESID 33 (V): H 7.063 7.063 7.396 -0.333 RESID 34 (P): HA 4.155 4.155 4.324 -0.169 RESID 35 (D): N 118.884 118.884 123.590 -4.706 RESID 35 (D): HA 4.053 4.053 4.051 0.002 RESID 35 (D): H 8.381 8.381 8.721 -0.340 RESID 36 (N): N 115.350 115.350 115.890 -0.540 RESID 36 (N): HA 4.554 4.554 4.500 0.054 RESID 36 (N): H 7.864 7.864 8.082 -0.218 RESID 37 (F): N 122.004 122.004 120.228 1.776 RESID 37 (F): HA 3.864 3.864 4.420 -0.556 RESID 37 (F): H 7.397 7.397 7.837 -0.440 RESID 38 (L): N 127.420 127.420 128.004 -0.584 RESID 38 (L): HA 4.724 4.724 4.470 0.254 RESID 38 (L): H 7.907 7.907 7.486 0.421 RESID 39 (C): N 125.807 125.807 123.970 1.837 RESID 39 (C): HA 4.054 4.054 4.260 -0.206 RESID 39 (C): H 9.568 9.568 8.956 0.612 RESID 40 (P): HA 3.879 3.879 4.183 -0.304 RESID 41 (E): N 120.864 120.864 117.534 3.330 RESID 41 (E): HA 4.324 4.324 4.353 -0.029 RESID 41 (E): H 8.422 8.422 8.077 0.345 RESID 42 (C): N 121.478 121.478 117.526 3.952 RESID 42 (C): HA 4.774 4.774 5.005 -0.231 RESID 42 (C): H 8.562 8.562 7.458 1.104 RESID 43 (S): N 114.585 114.585 118.571 -3.986 RESID 43 (S): HA 4.048 4.048 4.028 0.020 RESID 43 (S): H 7.905 7.905 8.679 -0.774 RESID 44 (L): HA 4.627 4.627 4.182 0.445 RESID 44 (L): H 7.920 7.920 7.864 0.056 RESID 45 (G): N 103.239 103.239 106.946 -3.707 RESID 45 (G): H 8.158 8.158 8.514 -0.356 RESID 46 (K): N 113.276 113.276 117.244 -3.968 RESID 46 (K): HA 4.114 4.114 4.205 -0.091 RESID 46 (K): H 8.269 8.269 8.446 -0.177 RESID 47 (D): N 115.186 115.186 116.795 -1.609 RESID 47 (D): HA 4.493 4.493 4.870 -0.377 RESID 47 (D): H 8.910 8.910 8.180 0.730 RESID 48 (V): N 110.836 110.836 117.872 -7.036 RESID 48 (V): HA 4.607 4.607 4.191 0.416 RESID 48 (V): H 7.756 7.756 7.889 -0.133 RESID 49 (F): N 124.366 124.366 121.508 2.858 RESID 49 (F): HA 4.869 4.869 4.071 0.798 RESID 49 (F): H 8.064 8.064 8.251 -0.187 RESID 50 (E): N 120.147 120.147 123.442 -3.295 RESID 50 (E): HA 4.619 4.619 4.485 0.134 RESID 50 (E): H 8.729 8.729 7.972 0.757 RESID 51 (E): N 123.941 123.941 116.938 7.003 RESID 51 (E): HA 4.753 4.753 4.017 0.736 RESID 51 (E): H 8.739 8.739 8.312 0.427 RESID 52 (L): N 126.863 126.863 114.579 12.284 RESID 52 (L): HA 4.312 4.312 4.745 -0.433 RESID 52 (L): H 8.207 8.207 8.041 0.166 RESID 53 (A): N 128.679 128.679 121.577 7.102 RESID 53 (A): HA 4.259 4.259 4.743 -0.484 RESID 53 (A): H 8.494 8.494 8.075 0.419 RESID 54 (S): N 113.369 113.369 113.180 0.189 RESID 54 (S): HA 4.706 4.706 4.294 0.412 RESID 54 (S): H 8.893 8.893 8.477 0.416 RESID 55 (E): N 115.612 115.612 122.323 -6.711 RESID 55 (E): HA 3.776 3.776 4.047 -0.271 RESID 55 (E): H 8.296 8.296 8.871 -0.575 RESID 56 (A): N 125.675 125.675 120.073 5.602 RESID 56 (A): HA 4.223 4.223 4.404 -0.181 RESID 56 (A): H 8.185 8.185 7.574 0.611 N HA C CA CB H RESID 3 (R): -1.217 -0.475 ----- ----- ----- -0.087 RESID 4 (M): -1.373 0.109 ----- ----- ----- -0.282 RESID 5 (Q): 6.499 -0.172 ----- ----- ----- 1.431 RESID 6 (C): 15.008 -1.857 ----- ----- ----- 1.094 RESID 7 (S): 4.149 -0.283 ----- ----- ----- -0.579 RESID 8 (V): 6.603 -0.359 ----- ----- ----- 0.798 RESID 9 (C): 6.830 0.153 ----- ----- ----- 1.040 RESID 10 (Q): -4.302 -0.160 ----- ----- ----- -0.644 RESID 11 (W): 6.889 -0.845 ----- ----- ----- 1.450 RESID 12 (I): -3.575 -0.009 ----- ----- ----- -1.626 RESID 13 (Y): -3.752 -0.187 ----- ----- ----- 0.175 RESID 14 (D): -1.047 -0.149 ----- ----- ----- 0.636 RESID 15 (P): ----- -0.064 ----- ----- ----- ----- RESID 16 (A): -2.126 -0.247 ----- ----- ----- -0.462 RESID 17 (K): 0.573 -0.275 ----- ----- ----- -0.387 RESID 18 (G): -3.598 ----- ----- ----- ----- -0.291 RESID 19 (E): 1.531 0.083 ----- ----- ----- 0.729 RESID 20 (P): ----- -0.131 ----- ----- ----- ----- RESID 21 (M): 4.984 -0.352 ----- ----- ----- 1.788 RESID 22 (Q): -0.883 -0.064 ----- ----- ----- -0.483 RESID 23 (D): -2.177 -0.276 ----- ----- ----- -0.201 RESID 24 (V): 0.720 -0.124 ----- ----- ----- 0.105 RESID 25 (A): 3.961 -0.276 ----- ----- ----- 0.157 RESID 26 (P): ----- -0.564 ----- ----- ----- ----- RESID 27 (G): -4.152 ----- ----- ----- ----- -0.215 RESID 28 (T): 3.024 -0.218 ----- ----- ----- -0.591 RESID 29 (P): ----- 0.400 ----- ----- ----- ----- RESID 30 (W): -3.267 -0.071 ----- ----- ----- 0.826 RESID 31 (S): -0.983 -0.042 ----- ----- ----- 0.485 RESID 32 (E): -1.323 0.023 ----- ----- ----- -0.219 RESID 33 (V): 3.360 -0.340 ----- ----- ----- -0.333 RESID 34 (P): ----- -0.169 ----- ----- ----- ----- RESID 35 (D): -4.706 0.002 ----- ----- ----- -0.340 RESID 36 (N): -0.540 0.054 ----- ----- ----- -0.218 RESID 37 (F): 1.776 -0.556 ----- ----- ----- -0.440 RESID 38 (L): -0.584 0.254 ----- ----- ----- 0.421 RESID 39 (C): 1.837 -0.206 ----- ----- ----- 0.612 RESID 40 (P): ----- -0.304 ----- ----- ----- ----- RESID 41 (E): 3.330 -0.029 ----- ----- ----- 0.345 RESID 42 (C): 3.952 -0.231 ----- ----- ----- 1.104 RESID 43 (S): -3.986 0.020 ----- ----- ----- -0.774 RESID 44 (L): ----- 0.445 ----- ----- ----- 0.056 RESID 45 (G): -3.707 ----- ----- ----- ----- -0.356 RESID 46 (K): -3.968 -0.091 ----- ----- ----- -0.177 RESID 47 (D): -1.609 -0.377 ----- ----- ----- 0.730 RESID 48 (V): -7.036 0.416 ----- ----- ----- -0.133 RESID 49 (F): 2.858 0.798 ----- ----- ----- -0.187 RESID 50 (E): -3.295 0.134 ----- ----- ----- 0.757 RESID 51 (E): 7.003 0.736 ----- ----- ----- 0.427 RESID 52 (L): 12.284 -0.433 ----- ----- ----- 0.166 RESID 53 (A): 7.102 -0.484 ----- ----- ----- 0.419 RESID 54 (S): 0.189 0.412 ----- ----- ----- 0.416 RESID 55 (E): -6.711 -0.271 ----- ----- ----- -0.575 RESID 56 (A): 5.602 -0.181 ----- ----- ----- 0.611 DATA CS_STAT_INFO N RMS: 4.814 ppm Count: 47 Average Difference: -0.854 +/- 4.789 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 57 Average Difference: 0.101 +/- 0.409 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 48 Average Difference: -0.149 +/- 0.673 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.858 -0.383 RESID 3 (R): N 117.071 117.071 117.091 -0.020 RESID 3 (R): HA 4.625 4.625 5.001 -0.376 RESID 3 (R): H 8.107 8.107 8.452 -0.345 RESID 4 (M): N 117.614 117.614 118.639 -1.025 RESID 4 (M): HA 5.110 5.110 4.834 0.276 RESID 4 (M): H 8.381 8.381 8.445 -0.064 RESID 5 (Q): N 122.654 122.654 116.169 6.485 RESID 5 (Q): HA 5.037 5.037 5.014 0.023 RESID 5 (Q): H 9.675 9.675 8.173 1.502 RESID 6 (C): N 135.155 135.155 119.785 15.370 RESID 6 (C): HA 2.658 2.658 4.263 -1.605 RESID 6 (C): H 9.415 9.415 8.609 0.806 RESID 7 (S): N 125.596 125.596 116.441 9.155 RESID 7 (S): HA 4.167 4.167 4.554 -0.387 RESID 7 (S): H 8.147 8.147 8.384 -0.237 RESID 8 (V): N 128.046 128.046 120.781 7.265 RESID 8 (V): HA 3.867 3.867 4.202 -0.335 RESID 8 (V): H 9.074 9.074 8.213 0.861 RESID 9 (C): N 124.350 124.350 117.434 6.916 RESID 9 (C): HA 4.877 4.877 4.552 0.325 RESID 9 (C): H 9.443 9.443 8.182 1.261 RESID 10 (Q): N 115.176 115.176 120.338 -5.162 RESID 10 (Q): HA 3.992 3.992 4.249 -0.257 RESID 10 (Q): H 7.596 7.596 8.354 -0.758 RESID 11 (W): N 128.644 128.644 121.869 6.775 RESID 11 (W): HA 4.098 4.098 4.803 -0.705 RESID 11 (W): H 9.200 9.200 7.656 1.544 RESID 12 (I): N 125.601 125.601 130.470 -4.869 RESID 12 (I): HA 4.314 4.314 4.278 0.036 RESID 12 (I): H 6.788 6.788 8.468 -1.680 RESID 13 (Y): N 126.171 126.171 130.566 -4.395 RESID 13 (Y): HA 3.877 3.877 3.782 0.095 RESID 13 (Y): H 8.986 8.986 8.640 0.346 RESID 14 (D): N 129.316 129.316 129.964 -0.648 RESID 14 (D): HA 4.835 4.835 4.941 -0.106 RESID 14 (D): H 8.569 8.569 7.978 0.591 RESID 15 (P): HA 3.972 3.972 4.026 -0.054 RESID 16 (A): N 117.037 117.037 117.441 -0.404 RESID 16 (A): HA 3.848 3.848 4.193 -0.345 RESID 16 (A): H 7.923 7.923 8.067 -0.144 RESID 17 (K): N 115.236 115.236 115.187 0.049 RESID 17 (K): HA 4.254 4.254 4.558 -0.304 RESID 17 (K): H 7.635 7.635 8.145 -0.510 RESID 18 (G): N 105.765 105.765 111.143 -5.378 RESID 18 (G): H 7.865 7.865 8.273 -0.408 RESID 19 (E): N 122.724 122.724 120.912 1.812 RESID 19 (E): HA 5.079 5.079 4.941 0.138 RESID 19 (E): H 9.072 9.072 8.175 0.897 RESID 20 (P): HA 4.198 4.198 4.558 -0.360 RESID 21 (M): N 120.818 120.818 116.085 4.733 RESID 21 (M): HA 4.259 4.259 4.744 -0.485 RESID 21 (M): H 9.643 9.643 7.820 1.823 RESID 22 (Q): N 118.335 118.335 120.800 -2.465 RESID 22 (Q): HA 4.455 4.455 4.496 -0.041 RESID 22 (Q): H 7.656 7.656 8.011 -0.355 RESID 23 (D): N 115.262 115.262 115.171 0.091 RESID 23 (D): HA 4.164 4.164 4.473 -0.309 RESID 23 (D): H 7.757 7.757 8.390 -0.633 RESID 24 (V): N 119.478 119.478 119.566 -0.088 RESID 24 (V): HA 4.163 4.163 4.192 -0.029 RESID 24 (V): H 7.534 7.534 7.470 0.064 RESID 25 (A): N 132.445 132.445 129.692 2.753 RESID 25 (A): HA 4.400 4.400 4.632 -0.232 RESID 25 (A): H 8.565 8.565 8.180 0.385 RESID 26 (P): HA 3.664 3.664 4.278 -0.614 RESID 27 (G): N 106.448 106.448 107.363 -0.915 RESID 27 (G): H 8.200 8.200 8.434 -0.234 RESID 28 (T): N 118.305 118.305 115.232 3.073 RESID 28 (T): HA 4.355 4.355 4.545 -0.190 RESID 28 (T): H 7.251 7.251 7.791 -0.540 RESID 29 (P): HA 4.684 4.684 4.258 0.426 RESID 30 (W): N 123.786 123.786 126.006 -2.220 RESID 30 (W): HA 3.957 3.957 4.071 -0.114 RESID 30 (W): H 9.563 9.563 8.806 0.757 RESID 31 (S): N 111.431 111.431 113.025 -1.594 RESID 31 (S): HA 3.859 3.859 4.060 -0.201 RESID 31 (S): H 8.443 8.443 7.952 0.491 RESID 32 (E): N 119.555 119.555 120.866 -1.311 RESID 32 (E): HA 4.169 4.169 4.133 0.036 RESID 32 (E): H 7.594 7.594 7.610 -0.016 RESID 33 (V): N 125.616 125.616 121.872 3.744 RESID 33 (V): HA 3.537 3.537 3.684 -0.147 RESID 33 (V): H 7.063 7.063 7.521 -0.458 RESID 34 (P): HA 4.155 4.155 4.262 -0.107 RESID 35 (D): N 118.884 118.884 120.428 -1.544 RESID 35 (D): HA 4.053 4.053 4.495 -0.442 RESID 35 (D): H 8.381 8.381 8.369 0.012 RESID 36 (N): N 115.350 115.350 123.497 -8.147 RESID 36 (N): HA 4.554 4.554 4.583 -0.029 RESID 36 (N): H 7.864 7.864 8.566 -0.702 RESID 37 (F): N 122.004 122.004 122.689 -0.685 RESID 37 (F): HA 3.864 3.864 4.197 -0.333 RESID 37 (F): H 7.397 7.397 8.174 -0.777 RESID 38 (L): N 127.420 127.420 129.665 -2.245 RESID 38 (L): HA 4.724 4.724 4.604 0.120 RESID 38 (L): H 7.907 7.907 7.798 0.109 RESID 39 (C): N 125.807 125.807 124.498 1.309 RESID 39 (C): HA 4.054 4.054 4.314 -0.260 RESID 39 (C): H 9.568 9.568 9.117 0.451 RESID 40 (P): HA 3.879 3.879 4.194 -0.315 RESID 41 (E): N 120.864 120.864 117.445 3.419 RESID 41 (E): HA 4.324 4.324 4.359 -0.035 RESID 41 (E): H 8.422 8.422 8.042 0.380 RESID 42 (C): N 121.478 121.478 117.712 3.766 RESID 42 (C): HA 4.774 4.774 5.011 -0.237 RESID 42 (C): H 8.562 8.562 7.565 0.997 RESID 43 (S): N 114.585 114.585 118.069 -3.484 RESID 43 (S): HA 4.048 4.048 3.983 0.065 RESID 43 (S): H 7.905 7.905 8.555 -0.650 RESID 44 (L): HA 4.627 4.627 4.227 0.400 RESID 44 (L): H 7.920 7.920 8.120 -0.200 RESID 45 (G): N 103.239 103.239 113.081 -9.842 RESID 45 (G): H 8.158 8.158 8.894 -0.736 RESID 46 (K): N 113.276 113.276 118.334 -5.058 RESID 46 (K): HA 4.114 4.114 4.256 -0.142 RESID 46 (K): H 8.269 8.269 8.336 -0.067 RESID 47 (D): N 115.186 115.186 116.381 -1.195 RESID 47 (D): HA 4.493 4.493 5.020 -0.527 RESID 47 (D): H 8.910 8.910 8.469 0.441 RESID 48 (V): N 110.836 110.836 118.823 -7.987 RESID 48 (V): HA 4.607 4.607 4.264 0.343 RESID 48 (V): H 7.756 7.756 7.931 -0.175 RESID 49 (F): N 124.366 124.366 119.969 4.397 RESID 49 (F): HA 4.869 4.869 4.647 0.222 RESID 49 (F): H 8.064 8.064 7.944 0.120 RESID 50 (E): N 120.147 120.147 123.580 -3.433 RESID 50 (E): HA 4.619 4.619 4.489 0.130 RESID 50 (E): H 8.729 8.729 8.138 0.591 RESID 51 (E): N 123.941 123.941 117.146 6.795 RESID 51 (E): HA 4.753 4.753 3.998 0.755 RESID 51 (E): H 8.739 8.739 8.363 0.376 RESID 52 (L): N 126.863 126.863 113.494 13.369 RESID 52 (L): HA 4.312 4.312 4.652 -0.340 RESID 52 (L): H 8.207 8.207 8.166 0.041 RESID 53 (A): N 128.679 128.679 119.517 9.162 RESID 53 (A): HA 4.259 4.259 4.794 -0.535 RESID 53 (A): H 8.494 8.494 8.160 0.334 RESID 54 (S): N 113.369 113.369 113.628 -0.259 RESID 54 (S): HA 4.706 4.706 4.294 0.412 RESID 54 (S): H 8.893 8.893 8.561 0.332 RESID 55 (E): N 115.612 115.612 124.377 -8.765 RESID 55 (E): HA 3.776 3.776 4.326 -0.550 RESID 55 (E): H 8.296 8.296 8.497 -0.201 RESID 56 (A): N 125.675 125.675 125.663 0.012 RESID 56 (A): HA 4.223 4.223 4.336 -0.113 RESID 56 (A): H 8.185 8.185 8.422 -0.237 N HA C CA CB H RESID 3 (R): -0.020 -0.376 ----- ----- ----- -0.345 RESID 4 (M): -1.025 0.276 ----- ----- ----- -0.064 RESID 5 (Q): 6.485 0.023 ----- ----- ----- 1.502 RESID 6 (C): 15.370 -1.605 ----- ----- ----- 0.806 RESID 7 (S): 9.155 -0.387 ----- ----- ----- -0.237 RESID 8 (V): 7.265 -0.335 ----- ----- ----- 0.861 RESID 9 (C): 6.916 0.325 ----- ----- ----- 1.261 RESID 10 (Q): -5.162 -0.257 ----- ----- ----- -0.758 RESID 11 (W): 6.775 -0.705 ----- ----- ----- 1.544 RESID 12 (I): -4.869 0.036 ----- ----- ----- -1.680 RESID 13 (Y): -4.395 0.095 ----- ----- ----- 0.346 RESID 14 (D): -0.648 -0.106 ----- ----- ----- 0.591 RESID 15 (P): ----- -0.054 ----- ----- ----- ----- RESID 16 (A): -0.404 -0.345 ----- ----- ----- -0.144 RESID 17 (K): 0.049 -0.304 ----- ----- ----- -0.510 RESID 18 (G): -5.378 ----- ----- ----- ----- -0.408 RESID 19 (E): 1.812 0.138 ----- ----- ----- 0.897 RESID 20 (P): ----- -0.360 ----- ----- ----- ----- RESID 21 (M): 4.733 -0.485 ----- ----- ----- 1.823 RESID 22 (Q): -2.465 -0.041 ----- ----- ----- -0.355 RESID 23 (D): 0.091 -0.309 ----- ----- ----- -0.633 RESID 24 (V): -0.088 -0.029 ----- ----- ----- 0.064 RESID 25 (A): 2.753 -0.232 ----- ----- ----- 0.385 RESID 26 (P): ----- -0.614 ----- ----- ----- ----- RESID 27 (G): -0.915 ----- ----- ----- ----- -0.234 RESID 28 (T): 3.073 -0.190 ----- ----- ----- -0.540 RESID 29 (P): ----- 0.426 ----- ----- ----- ----- RESID 30 (W): -2.220 -0.114 ----- ----- ----- 0.757 RESID 31 (S): -1.594 -0.201 ----- ----- ----- 0.491 RESID 32 (E): -1.311 0.036 ----- ----- ----- -0.016 RESID 33 (V): 3.744 -0.147 ----- ----- ----- -0.458 RESID 34 (P): ----- -0.107 ----- ----- ----- ----- RESID 35 (D): -1.544 -0.442 ----- ----- ----- 0.012 RESID 36 (N): -8.147 -0.029 ----- ----- ----- -0.702 RESID 37 (F): -0.685 -0.333 ----- ----- ----- -0.777 RESID 38 (L): -2.245 0.120 ----- ----- ----- 0.109 RESID 39 (C): 1.309 -0.260 ----- ----- ----- 0.451 RESID 40 (P): ----- -0.315 ----- ----- ----- ----- RESID 41 (E): 3.419 -0.035 ----- ----- ----- 0.380 RESID 42 (C): 3.766 -0.237 ----- ----- ----- 0.997 RESID 43 (S): -3.484 0.065 ----- ----- ----- -0.650 RESID 44 (L): ----- 0.400 ----- ----- ----- -0.200 RESID 45 (G): -9.842 ----- ----- ----- ----- -0.736 RESID 46 (K): -5.058 -0.142 ----- ----- ----- -0.067 RESID 47 (D): -1.195 -0.527 ----- ----- ----- 0.441 RESID 48 (V): -7.987 0.343 ----- ----- ----- -0.175 RESID 49 (F): 4.397 0.222 ----- ----- ----- 0.120 RESID 50 (E): -3.433 0.130 ----- ----- ----- 0.591 RESID 51 (E): 6.795 0.755 ----- ----- ----- 0.376 RESID 52 (L): 13.369 -0.340 ----- ----- ----- 0.041 RESID 53 (A): 9.162 -0.535 ----- ----- ----- 0.334 RESID 54 (S): -0.259 0.412 ----- ----- ----- 0.332 RESID 55 (E): -8.765 -0.550 ----- ----- ----- -0.201 RESID 56 (A): 0.012 -0.113 ----- ----- ----- -0.237 DATA CS_STAT_INFO N RMS: 5.458 ppm Count: 47 Average Difference: -0.581 +/- 5.486 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 57 Average Difference: 0.104 +/- 0.389 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 48 Average Difference: -0.112 +/- 0.687 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.938 -0.463 RESID 3 (R): N 117.071 117.071 118.135 -1.064 RESID 3 (R): HA 4.625 4.625 5.052 -0.427 RESID 3 (R): H 8.107 8.107 8.409 -0.302 RESID 4 (M): N 117.614 117.614 119.751 -2.137 RESID 4 (M): HA 5.110 5.110 4.840 0.270 RESID 4 (M): H 8.381 8.381 8.906 -0.525 RESID 5 (Q): N 122.654 122.654 121.233 1.421 RESID 5 (Q): HA 5.037 5.037 5.474 -0.437 RESID 5 (Q): H 9.675 9.675 8.302 1.373 RESID 6 (C): N 135.155 135.155 120.225 14.930 RESID 6 (C): HA 2.658 2.658 4.117 -1.459 RESID 6 (C): H 9.415 9.415 8.458 0.957 RESID 7 (S): N 125.596 125.596 125.079 0.517 RESID 7 (S): HA 4.167 4.167 4.414 -0.247 RESID 7 (S): H 8.147 8.147 8.741 -0.594 RESID 8 (V): N 128.046 128.046 120.516 7.530 RESID 8 (V): HA 3.867 3.867 4.156 -0.289 RESID 8 (V): H 9.074 9.074 8.203 0.871 RESID 9 (C): N 124.350 124.350 117.849 6.501 RESID 9 (C): HA 4.877 4.877 4.610 0.267 RESID 9 (C): H 9.443 9.443 8.082 1.361 RESID 10 (Q): N 115.176 115.176 118.454 -3.278 RESID 10 (Q): HA 3.992 3.992 4.125 -0.133 RESID 10 (Q): H 7.596 7.596 8.201 -0.605 RESID 11 (W): N 128.644 128.644 120.850 7.794 RESID 11 (W): HA 4.098 4.098 4.878 -0.780 RESID 11 (W): H 9.200 9.200 8.069 1.131 RESID 12 (I): N 125.601 125.601 128.495 -2.894 RESID 12 (I): HA 4.314 4.314 4.136 0.178 RESID 12 (I): H 6.788 6.788 8.371 -1.583 RESID 13 (Y): N 126.171 126.171 131.035 -4.864 RESID 13 (Y): HA 3.877 3.877 4.575 -0.698 RESID 13 (Y): H 8.986 8.986 9.604 -0.618 RESID 14 (D): N 129.316 129.316 129.757 -0.441 RESID 14 (D): HA 4.835 4.835 5.113 -0.278 RESID 14 (D): H 8.569 8.569 8.043 0.525 RESID 15 (P): HA 3.972 3.972 4.088 -0.116 RESID 16 (A): N 117.037 117.037 117.395 -0.358 RESID 16 (A): HA 3.848 3.848 4.189 -0.341 RESID 16 (A): H 7.923 7.923 8.410 -0.487 RESID 17 (K): N 115.236 115.236 114.763 0.473 RESID 17 (K): HA 4.254 4.254 4.568 -0.314 RESID 17 (K): H 7.635 7.635 8.253 -0.618 RESID 18 (G): N 105.765 105.765 110.916 -5.151 RESID 18 (G): H 7.865 7.865 8.100 -0.235 RESID 19 (E): N 122.724 122.724 121.299 1.425 RESID 19 (E): HA 5.079 5.079 4.979 0.100 RESID 19 (E): H 9.072 9.072 8.431 0.641 RESID 20 (P): HA 4.198 4.198 4.455 -0.257 RESID 21 (M): N 120.818 120.818 115.870 4.948 RESID 21 (M): HA 4.259 4.259 4.647 -0.388 RESID 21 (M): H 9.643 9.643 7.778 1.865 RESID 22 (Q): N 118.335 118.335 120.297 -1.962 RESID 22 (Q): HA 4.455 4.455 4.481 -0.026 RESID 22 (Q): H 7.656 7.656 7.827 -0.171 RESID 23 (D): N 115.262 115.262 115.540 -0.278 RESID 23 (D): HA 4.164 4.164 4.480 -0.316 RESID 23 (D): H 7.757 7.757 8.494 -0.737 RESID 24 (V): N 119.478 119.478 119.757 -0.279 RESID 24 (V): HA 4.163 4.163 4.226 -0.063 RESID 24 (V): H 7.534 7.534 7.512 0.022 RESID 25 (A): N 132.445 132.445 130.339 2.106 RESID 25 (A): HA 4.400 4.400 4.653 -0.253 RESID 25 (A): H 8.565 8.565 8.124 0.441 RESID 26 (P): HA 3.664 3.664 4.167 -0.503 RESID 27 (G): N 106.448 106.448 106.890 -0.442 RESID 27 (G): H 8.200 8.200 8.541 -0.341 RESID 28 (T): N 118.305 118.305 115.362 2.943 RESID 28 (T): HA 4.355 4.355 4.614 -0.259 RESID 28 (T): H 7.251 7.251 7.878 -0.627 RESID 29 (P): HA 4.684 4.684 4.395 0.289 RESID 30 (W): N 123.786 123.786 125.959 -2.173 RESID 30 (W): HA 3.957 3.957 4.045 -0.088 RESID 30 (W): H 9.563 9.563 8.520 1.043 RESID 31 (S): N 111.431 111.431 112.504 -1.073 RESID 31 (S): HA 3.859 3.859 4.009 -0.150 RESID 31 (S): H 8.443 8.443 7.888 0.555 RESID 32 (E): N 119.555 119.555 120.139 -0.584 RESID 32 (E): HA 4.169 4.169 4.107 0.062 RESID 32 (E): H 7.594 7.594 7.933 -0.339 RESID 33 (V): N 125.616 125.616 122.181 3.435 RESID 33 (V): HA 3.537 3.537 3.713 -0.176 RESID 33 (V): H 7.063 7.063 7.492 -0.429 RESID 34 (P): HA 4.155 4.155 4.285 -0.130 RESID 35 (D): N 118.884 118.884 122.184 -3.300 RESID 35 (D): HA 4.053 4.053 4.344 -0.291 RESID 35 (D): H 8.381 8.381 8.368 0.013 RESID 36 (N): N 115.350 115.350 120.151 -4.801 RESID 36 (N): HA 4.554 4.554 4.554 0.000 RESID 36 (N): H 7.864 7.864 8.239 -0.375 RESID 37 (F): N 122.004 122.004 122.332 -0.328 RESID 37 (F): HA 3.864 3.864 4.202 -0.338 RESID 37 (F): H 7.397 7.397 7.995 -0.598 RESID 38 (L): N 127.420 127.420 125.332 2.088 RESID 38 (L): HA 4.724 4.724 4.609 0.115 RESID 38 (L): H 7.907 7.907 7.450 0.457 RESID 39 (C): N 125.807 125.807 118.655 7.152 RESID 39 (C): HA 4.054 4.054 4.474 -0.420 RESID 39 (C): H 9.568 9.568 8.753 0.815 RESID 40 (P): HA 3.879 3.879 4.229 -0.350 RESID 41 (E): N 120.864 120.864 121.297 -0.433 RESID 41 (E): HA 4.324 4.324 4.237 0.087 RESID 41 (E): H 8.422 8.422 8.649 -0.227 RESID 42 (C): N 121.478 121.478 118.195 3.283 RESID 42 (C): HA 4.774 4.774 4.850 -0.076 RESID 42 (C): H 8.562 8.562 8.096 0.466 RESID 43 (S): N 114.585 114.585 114.870 -0.285 RESID 43 (S): HA 4.048 4.048 4.326 -0.278 RESID 43 (S): H 7.905 7.905 8.035 -0.130 RESID 44 (L): HA 4.627 4.627 4.611 0.016 RESID 44 (L): H 7.920 7.920 8.170 -0.250 RESID 45 (G): N 103.239 103.239 106.858 -3.619 RESID 45 (G): H 8.158 8.158 8.719 -0.561 RESID 46 (K): N 113.276 113.276 117.527 -4.251 RESID 46 (K): HA 4.114 4.114 4.287 -0.173 RESID 46 (K): H 8.269 8.269 8.380 -0.111 RESID 47 (D): N 115.186 115.186 117.129 -1.943 RESID 47 (D): HA 4.493 4.493 4.951 -0.458 RESID 47 (D): H 8.910 8.910 8.426 0.484 RESID 48 (V): N 110.836 110.836 117.801 -6.965 RESID 48 (V): HA 4.607 4.607 4.074 0.533 RESID 48 (V): H 7.756 7.756 8.051 -0.295 RESID 49 (F): N 124.366 124.366 121.113 3.253 RESID 49 (F): HA 4.869 4.869 4.116 0.753 RESID 49 (F): H 8.064 8.064 8.086 -0.022 RESID 50 (E): N 120.147 120.147 123.402 -3.255 RESID 50 (E): HA 4.619 4.619 4.079 0.540 RESID 50 (E): H 8.729 8.729 8.062 0.667 RESID 51 (E): N 123.941 123.941 117.102 6.839 RESID 51 (E): HA 4.753 4.753 4.249 0.504 RESID 51 (E): H 8.739 8.739 8.550 0.189 RESID 52 (L): N 126.863 126.863 121.292 5.571 RESID 52 (L): HA 4.312 4.312 4.497 -0.185 RESID 52 (L): H 8.207 8.207 8.033 0.174 RESID 53 (A): N 128.679 128.679 122.265 6.414 RESID 53 (A): HA 4.259 4.259 4.959 -0.700 RESID 53 (A): H 8.494 8.494 7.853 0.641 RESID 54 (S): N 113.369 113.369 115.740 -2.371 RESID 54 (S): HA 4.706 4.706 4.188 0.518 RESID 54 (S): H 8.893 8.893 8.785 0.108 RESID 55 (E): N 115.612 115.612 124.697 -9.085 RESID 55 (E): HA 3.776 3.776 4.411 -0.635 RESID 55 (E): H 8.296 8.296 8.258 0.038 RESID 56 (A): N 125.675 125.675 123.147 2.528 RESID 56 (A): HA 4.223 4.223 4.456 -0.233 RESID 56 (A): H 8.185 8.185 8.220 -0.035 N HA C CA CB H RESID 3 (R): -1.064 -0.427 ----- ----- ----- -0.302 RESID 4 (M): -2.137 0.270 ----- ----- ----- -0.525 RESID 5 (Q): 1.421 -0.437 ----- ----- ----- 1.373 RESID 6 (C): 14.930 -1.459 ----- ----- ----- 0.957 RESID 7 (S): 0.517 -0.247 ----- ----- ----- -0.594 RESID 8 (V): 7.530 -0.289 ----- ----- ----- 0.871 RESID 9 (C): 6.501 0.267 ----- ----- ----- 1.361 RESID 10 (Q): -3.278 -0.133 ----- ----- ----- -0.605 RESID 11 (W): 7.794 -0.780 ----- ----- ----- 1.131 RESID 12 (I): -2.894 0.178 ----- ----- ----- -1.583 RESID 13 (Y): -4.864 -0.698 ----- ----- ----- -0.618 RESID 14 (D): -0.441 -0.278 ----- ----- ----- 0.525 RESID 15 (P): ----- -0.116 ----- ----- ----- ----- RESID 16 (A): -0.358 -0.341 ----- ----- ----- -0.487 RESID 17 (K): 0.473 -0.314 ----- ----- ----- -0.618 RESID 18 (G): -5.151 ----- ----- ----- ----- -0.235 RESID 19 (E): 1.425 0.100 ----- ----- ----- 0.641 RESID 20 (P): ----- -0.257 ----- ----- ----- ----- RESID 21 (M): 4.948 -0.388 ----- ----- ----- 1.865 RESID 22 (Q): -1.962 -0.026 ----- ----- ----- -0.171 RESID 23 (D): -0.278 -0.316 ----- ----- ----- -0.737 RESID 24 (V): -0.279 -0.063 ----- ----- ----- 0.022 RESID 25 (A): 2.106 -0.253 ----- ----- ----- 0.441 RESID 26 (P): ----- -0.503 ----- ----- ----- ----- RESID 27 (G): -0.442 ----- ----- ----- ----- -0.341 RESID 28 (T): 2.943 -0.259 ----- ----- ----- -0.627 RESID 29 (P): ----- 0.289 ----- ----- ----- ----- RESID 30 (W): -2.173 -0.088 ----- ----- ----- 1.043 RESID 31 (S): -1.073 -0.150 ----- ----- ----- 0.555 RESID 32 (E): -0.584 0.062 ----- ----- ----- -0.339 RESID 33 (V): 3.435 -0.176 ----- ----- ----- -0.429 RESID 34 (P): ----- -0.130 ----- ----- ----- ----- RESID 35 (D): -3.300 -0.291 ----- ----- ----- 0.013 RESID 36 (N): -4.801 0.000 ----- ----- ----- -0.375 RESID 37 (F): -0.328 -0.338 ----- ----- ----- -0.598 RESID 38 (L): 2.088 0.115 ----- ----- ----- 0.457 RESID 39 (C): 7.152 -0.420 ----- ----- ----- 0.815 RESID 40 (P): ----- -0.350 ----- ----- ----- ----- RESID 41 (E): -0.433 0.087 ----- ----- ----- -0.227 RESID 42 (C): 3.283 -0.076 ----- ----- ----- 0.466 RESID 43 (S): -0.285 -0.278 ----- ----- ----- -0.130 RESID 44 (L): ----- 0.016 ----- ----- ----- -0.250 RESID 45 (G): -3.619 ----- ----- ----- ----- -0.561 RESID 46 (K): -4.251 -0.173 ----- ----- ----- -0.111 RESID 47 (D): -1.943 -0.458 ----- ----- ----- 0.484 RESID 48 (V): -6.965 0.533 ----- ----- ----- -0.295 RESID 49 (F): 3.253 0.753 ----- ----- ----- -0.022 RESID 50 (E): -3.255 0.540 ----- ----- ----- 0.667 RESID 51 (E): 6.839 0.504 ----- ----- ----- 0.189 RESID 52 (L): 5.571 -0.185 ----- ----- ----- 0.174 RESID 53 (A): 6.414 -0.700 ----- ----- ----- 0.641 RESID 54 (S): -2.371 0.518 ----- ----- ----- 0.108 RESID 55 (E): -9.085 -0.635 ----- ----- ----- 0.038 RESID 56 (A): 2.528 -0.233 ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 4.475 ppm Count: 47 Average Difference: -0.501 +/- 4.495 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 57 Average Difference: 0.119 +/- 0.403 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 48 Average Difference: -0.084 +/- 0.675 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.732 -0.257 RESID 3 (R): N 117.071 117.071 117.865 -0.794 RESID 3 (R): HA 4.625 4.625 5.098 -0.472 RESID 3 (R): H 8.107 8.107 8.095 0.012 RESID 4 (M): N 117.614 117.614 119.726 -2.112 RESID 4 (M): HA 5.110 5.110 4.691 0.419 RESID 4 (M): H 8.381 8.381 8.405 -0.024 RESID 5 (Q): N 122.654 122.654 115.767 6.887 RESID 5 (Q): HA 5.037 5.037 4.888 0.149 RESID 5 (Q): H 9.675 9.675 8.137 1.538 RESID 6 (C): N 135.155 135.155 123.469 11.686 RESID 6 (C): HA 2.658 2.658 3.968 -1.310 RESID 6 (C): H 9.415 9.415 8.223 1.192 RESID 7 (S): N 125.596 125.596 120.628 4.968 RESID 7 (S): HA 4.167 4.167 4.687 -0.520 RESID 7 (S): H 8.147 8.147 8.424 -0.277 RESID 8 (V): N 128.046 128.046 122.914 5.132 RESID 8 (V): HA 3.867 3.867 4.125 -0.258 RESID 8 (V): H 9.074 9.074 8.152 0.922 RESID 9 (C): N 124.350 124.350 118.505 5.845 RESID 9 (C): HA 4.877 4.877 4.620 0.257 RESID 9 (C): H 9.443 9.443 8.088 1.355 RESID 10 (Q): N 115.176 115.176 119.325 -4.149 RESID 10 (Q): HA 3.992 3.992 4.188 -0.196 RESID 10 (Q): H 7.596 7.596 7.996 -0.400 RESID 11 (W): N 128.644 128.644 122.653 5.991 RESID 11 (W): HA 4.098 4.098 4.925 -0.827 RESID 11 (W): H 9.200 9.200 8.142 1.058 RESID 12 (I): N 125.601 125.601 128.210 -2.609 RESID 12 (I): HA 4.314 4.314 4.219 0.095 RESID 12 (I): H 6.788 6.788 8.227 -1.439 RESID 13 (Y): N 126.171 126.171 129.367 -3.196 RESID 13 (Y): HA 3.877 3.877 3.970 -0.093 RESID 13 (Y): H 8.986 8.986 8.017 0.969 RESID 14 (D): N 129.316 129.316 129.947 -0.631 RESID 14 (D): HA 4.835 4.835 4.978 -0.143 RESID 14 (D): H 8.569 8.569 7.965 0.604 RESID 15 (P): HA 3.972 3.972 4.169 -0.197 RESID 16 (A): N 117.037 117.037 117.716 -0.679 RESID 16 (A): HA 3.848 3.848 4.195 -0.347 RESID 16 (A): H 7.923 7.923 7.871 0.052 RESID 17 (K): N 115.236 115.236 115.481 -0.245 RESID 17 (K): HA 4.254 4.254 4.555 -0.301 RESID 17 (K): H 7.635 7.635 8.104 -0.469 RESID 18 (G): N 105.765 105.765 109.470 -3.705 RESID 18 (G): H 7.865 7.865 8.160 -0.295 RESID 19 (E): N 122.724 122.724 120.835 1.889 RESID 19 (E): HA 5.079 5.079 4.942 0.137 RESID 19 (E): H 9.072 9.072 8.404 0.668 RESID 20 (P): HA 4.198 4.198 4.443 -0.245 RESID 21 (M): N 120.818 120.818 115.920 4.898 RESID 21 (M): HA 4.259 4.259 4.697 -0.438 RESID 21 (M): H 9.643 9.643 7.764 1.879 RESID 22 (Q): N 118.335 118.335 120.217 -1.882 RESID 22 (Q): HA 4.455 4.455 4.522 -0.067 RESID 22 (Q): H 7.656 7.656 7.797 -0.141 RESID 23 (D): N 115.262 115.262 117.146 -1.884 RESID 23 (D): HA 4.164 4.164 4.497 -0.333 RESID 23 (D): H 7.757 7.757 8.556 -0.799 RESID 24 (V): N 119.478 119.478 118.496 0.982 RESID 24 (V): HA 4.163 4.163 4.261 -0.098 RESID 24 (V): H 7.534 7.534 7.528 0.006 RESID 25 (A): N 132.445 132.445 129.817 2.628 RESID 25 (A): HA 4.400 4.400 4.789 -0.389 RESID 25 (A): H 8.565 8.565 8.343 0.222 RESID 26 (P): HA 3.664 3.664 4.230 -0.566 RESID 27 (G): N 106.448 106.448 107.381 -0.933 RESID 27 (G): H 8.200 8.200 8.590 -0.390 RESID 28 (T): N 118.305 118.305 116.042 2.263 RESID 28 (T): HA 4.355 4.355 4.588 -0.233 RESID 28 (T): H 7.251 7.251 7.803 -0.552 RESID 29 (P): HA 4.684 4.684 4.608 0.076 RESID 30 (W): N 123.786 123.786 126.566 -2.780 RESID 30 (W): HA 3.957 3.957 4.035 -0.078 RESID 30 (W): H 9.563 9.563 8.826 0.737 RESID 31 (S): N 111.431 111.431 114.407 -2.976 RESID 31 (S): HA 3.859 3.859 4.086 -0.227 RESID 31 (S): H 8.443 8.443 8.092 0.351 RESID 32 (E): N 119.555 119.555 119.255 0.300 RESID 32 (E): HA 4.169 4.169 4.118 0.051 RESID 32 (E): H 7.594 7.594 8.024 -0.430 RESID 33 (V): N 125.616 125.616 121.329 4.287 RESID 33 (V): HA 3.537 3.537 3.703 -0.166 RESID 33 (V): H 7.063 7.063 7.700 -0.637 RESID 34 (P): HA 4.155 4.155 4.314 -0.159 RESID 35 (D): N 118.884 118.884 120.943 -2.059 RESID 35 (D): HA 4.053 4.053 4.424 -0.371 RESID 35 (D): H 8.381 8.381 8.370 0.011 RESID 36 (N): N 115.350 115.350 121.483 -6.133 RESID 36 (N): HA 4.554 4.554 4.533 0.021 RESID 36 (N): H 7.864 7.864 8.002 -0.138 RESID 37 (F): N 122.004 122.004 121.736 0.268 RESID 37 (F): HA 3.864 3.864 4.231 -0.367 RESID 37 (F): H 7.397 7.397 8.212 -0.815 RESID 38 (L): N 127.420 127.420 129.719 -2.299 RESID 38 (L): HA 4.724 4.724 4.641 0.083 RESID 38 (L): H 7.907 7.907 7.830 0.077 RESID 39 (C): N 125.807 125.807 125.198 0.609 RESID 39 (C): HA 4.054 4.054 4.226 -0.172 RESID 39 (C): H 9.568 9.568 8.363 1.205 RESID 40 (P): HA 3.879 3.879 4.178 -0.299 RESID 41 (E): N 120.864 120.864 116.194 4.670 RESID 41 (E): HA 4.324 4.324 4.382 -0.058 RESID 41 (E): H 8.422 8.422 8.342 0.080 RESID 42 (C): N 121.478 121.478 116.551 4.927 RESID 42 (C): HA 4.774 4.774 4.596 0.178 RESID 42 (C): H 8.562 8.562 7.453 1.109 RESID 43 (S): N 114.585 114.585 117.862 -3.277 RESID 43 (S): HA 4.048 4.048 4.084 -0.036 RESID 43 (S): H 7.905 7.905 8.242 -0.337 RESID 44 (L): HA 4.627 4.627 4.626 0.001 RESID 44 (L): H 7.920 7.920 7.824 0.096 RESID 45 (G): N 103.239 103.239 110.390 -7.151 RESID 45 (G): H 8.158 8.158 8.713 -0.555 RESID 46 (K): N 113.276 113.276 117.831 -4.555 RESID 46 (K): HA 4.114 4.114 4.694 -0.580 RESID 46 (K): H 8.269 8.269 8.473 -0.204 RESID 47 (D): N 115.186 115.186 119.301 -4.115 RESID 47 (D): HA 4.493 4.493 4.616 -0.123 RESID 47 (D): H 8.910 8.910 8.204 0.706 RESID 48 (V): N 110.836 110.836 119.581 -8.745 RESID 48 (V): HA 4.607 4.607 3.912 0.695 RESID 48 (V): H 7.756 7.756 8.075 -0.319 RESID 49 (F): N 124.366 124.366 117.558 6.808 RESID 49 (F): HA 4.869 4.869 4.127 0.742 RESID 49 (F): H 8.064 8.064 8.641 -0.577 RESID 50 (E): N 120.147 120.147 121.821 -1.674 RESID 50 (E): HA 4.619 4.619 4.443 0.176 RESID 50 (E): H 8.729 8.729 8.203 0.526 RESID 51 (E): N 123.941 123.941 117.353 6.588 RESID 51 (E): HA 4.753 4.753 4.030 0.723 RESID 51 (E): H 8.739 8.739 8.449 0.290 RESID 52 (L): N 126.863 126.863 113.162 13.701 RESID 52 (L): HA 4.312 4.312 4.688 -0.376 RESID 52 (L): H 8.207 8.207 8.392 -0.185 RESID 53 (A): N 128.679 128.679 118.356 10.323 RESID 53 (A): HA 4.259 4.259 5.045 -0.786 RESID 53 (A): H 8.494 8.494 8.193 0.301 RESID 54 (S): N 113.369 113.369 114.620 -1.251 RESID 54 (S): HA 4.706 4.706 4.224 0.482 RESID 54 (S): H 8.893 8.893 8.755 0.138 RESID 55 (E): N 115.612 115.612 119.010 -3.398 RESID 55 (E): HA 3.776 3.776 3.970 -0.194 RESID 55 (E): H 8.296 8.296 8.980 -0.684 RESID 56 (A): N 125.675 125.675 120.817 4.858 RESID 56 (A): HA 4.223 4.223 3.981 0.242 RESID 56 (A): H 8.185 8.185 7.861 0.324 N HA C CA CB H RESID 3 (R): -0.794 -0.472 ----- ----- ----- 0.012 RESID 4 (M): -2.112 0.419 ----- ----- ----- -0.024 RESID 5 (Q): 6.887 0.149 ----- ----- ----- 1.538 RESID 6 (C): 11.686 -1.310 ----- ----- ----- 1.192 RESID 7 (S): 4.968 -0.520 ----- ----- ----- -0.277 RESID 8 (V): 5.132 -0.258 ----- ----- ----- 0.922 RESID 9 (C): 5.845 0.257 ----- ----- ----- 1.355 RESID 10 (Q): -4.149 -0.196 ----- ----- ----- -0.400 RESID 11 (W): 5.991 -0.827 ----- ----- ----- 1.058 RESID 12 (I): -2.609 0.095 ----- ----- ----- -1.439 RESID 13 (Y): -3.196 -0.093 ----- ----- ----- 0.969 RESID 14 (D): -0.631 -0.143 ----- ----- ----- 0.604 RESID 15 (P): ----- -0.197 ----- ----- ----- ----- RESID 16 (A): -0.679 -0.347 ----- ----- ----- 0.052 RESID 17 (K): -0.245 -0.301 ----- ----- ----- -0.469 RESID 18 (G): -3.705 ----- ----- ----- ----- -0.295 RESID 19 (E): 1.889 0.137 ----- ----- ----- 0.668 RESID 20 (P): ----- -0.245 ----- ----- ----- ----- RESID 21 (M): 4.898 -0.438 ----- ----- ----- 1.879 RESID 22 (Q): -1.882 -0.067 ----- ----- ----- -0.141 RESID 23 (D): -1.884 -0.333 ----- ----- ----- -0.799 RESID 24 (V): 0.982 -0.098 ----- ----- ----- 0.006 RESID 25 (A): 2.628 -0.389 ----- ----- ----- 0.222 RESID 26 (P): ----- -0.566 ----- ----- ----- ----- RESID 27 (G): -0.933 ----- ----- ----- ----- -0.390 RESID 28 (T): 2.263 -0.233 ----- ----- ----- -0.552 RESID 29 (P): ----- 0.076 ----- ----- ----- ----- RESID 30 (W): -2.780 -0.078 ----- ----- ----- 0.737 RESID 31 (S): -2.976 -0.227 ----- ----- ----- 0.351 RESID 32 (E): 0.300 0.051 ----- ----- ----- -0.430 RESID 33 (V): 4.287 -0.166 ----- ----- ----- -0.637 RESID 34 (P): ----- -0.159 ----- ----- ----- ----- RESID 35 (D): -2.059 -0.371 ----- ----- ----- 0.011 RESID 36 (N): -6.133 0.021 ----- ----- ----- -0.138 RESID 37 (F): 0.268 -0.367 ----- ----- ----- -0.815 RESID 38 (L): -2.299 0.083 ----- ----- ----- 0.077 RESID 39 (C): 0.609 -0.172 ----- ----- ----- 1.205 RESID 40 (P): ----- -0.299 ----- ----- ----- ----- RESID 41 (E): 4.670 -0.058 ----- ----- ----- 0.080 RESID 42 (C): 4.927 0.178 ----- ----- ----- 1.109 RESID 43 (S): -3.277 -0.036 ----- ----- ----- -0.337 RESID 44 (L): ----- 0.001 ----- ----- ----- 0.096 RESID 45 (G): -7.151 ----- ----- ----- ----- -0.555 RESID 46 (K): -4.555 -0.580 ----- ----- ----- -0.204 RESID 47 (D): -4.115 -0.123 ----- ----- ----- 0.706 RESID 48 (V): -8.745 0.695 ----- ----- ----- -0.319 RESID 49 (F): 6.808 0.742 ----- ----- ----- -0.577 RESID 50 (E): -1.674 0.176 ----- ----- ----- 0.526 RESID 51 (E): 6.588 0.723 ----- ----- ----- 0.290 RESID 52 (L): 13.701 -0.376 ----- ----- ----- -0.185 RESID 53 (A): 10.323 -0.786 ----- ----- ----- 0.301 RESID 54 (S): -1.251 0.482 ----- ----- ----- 0.138 RESID 55 (E): -3.398 -0.194 ----- ----- ----- -0.684 RESID 56 (A): 4.858 0.242 ----- ----- ----- 0.324 DATA CS_STAT_INFO N RMS: 4.916 ppm Count: 47 Average Difference: -0.793 +/- 4.904 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 57 Average Difference: 0.085 +/- 0.400 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 48 Average Difference: -0.141 +/- 0.697 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.578 -0.103 RESID 3 (R): N 117.071 117.071 121.439 -4.368 RESID 3 (R): HA 4.625 4.625 5.158 -0.533 RESID 3 (R): H 8.107 8.107 8.224 -0.117 RESID 4 (M): N 117.614 117.614 121.171 -3.557 RESID 4 (M): HA 5.110 5.110 4.586 0.524 RESID 4 (M): H 8.381 8.381 8.562 -0.181 RESID 5 (Q): N 122.654 122.654 117.281 5.373 RESID 5 (Q): HA 5.037 5.037 4.650 0.387 RESID 5 (Q): H 9.675 9.675 8.472 1.203 RESID 6 (C): N 135.155 135.155 121.654 13.501 RESID 6 (C): HA 2.658 2.658 3.974 -1.316 RESID 6 (C): H 9.415 9.415 8.282 1.133 RESID 7 (S): N 125.596 125.596 121.637 3.959 RESID 7 (S): HA 4.167 4.167 4.476 -0.309 RESID 7 (S): H 8.147 8.147 8.790 -0.643 RESID 8 (V): N 128.046 128.046 120.997 7.049 RESID 8 (V): HA 3.867 3.867 4.237 -0.370 RESID 8 (V): H 9.074 9.074 7.652 1.422 RESID 9 (C): N 124.350 124.350 116.953 7.397 RESID 9 (C): HA 4.877 4.877 4.895 -0.018 RESID 9 (C): H 9.443 9.443 7.831 1.612 RESID 10 (Q): N 115.176 115.176 120.628 -5.452 RESID 10 (Q): HA 3.992 3.992 4.051 -0.059 RESID 10 (Q): H 7.596 7.596 7.922 -0.326 RESID 11 (W): N 128.644 128.644 127.550 1.094 RESID 11 (W): HA 4.098 4.098 4.932 -0.834 RESID 11 (W): H 9.200 9.200 7.700 1.500 RESID 12 (I): N 125.601 125.601 129.360 -3.759 RESID 12 (I): HA 4.314 4.314 4.387 -0.073 RESID 12 (I): H 6.788 6.788 8.337 -1.549 RESID 13 (Y): N 126.171 126.171 130.920 -4.749 RESID 13 (Y): HA 3.877 3.877 4.188 -0.311 RESID 13 (Y): H 8.986 8.986 8.224 0.762 RESID 14 (D): N 129.316 129.316 128.532 0.784 RESID 14 (D): HA 4.835 4.835 4.863 -0.028 RESID 14 (D): H 8.569 8.569 7.774 0.795 RESID 15 (P): HA 3.972 3.972 4.019 -0.047 RESID 16 (A): N 117.037 117.037 117.917 -0.880 RESID 16 (A): HA 3.848 3.848 4.259 -0.411 RESID 16 (A): H 7.923 7.923 8.346 -0.423 RESID 17 (K): N 115.236 115.236 115.797 -0.561 RESID 17 (K): HA 4.254 4.254 4.489 -0.235 RESID 17 (K): H 7.635 7.635 8.072 -0.437 RESID 18 (G): N 105.765 105.765 110.513 -4.748 RESID 18 (G): H 7.865 7.865 8.158 -0.293 RESID 19 (E): N 122.724 122.724 120.368 2.356 RESID 19 (E): HA 5.079 5.079 4.914 0.165 RESID 19 (E): H 9.072 9.072 8.267 0.805 RESID 20 (P): HA 4.198 4.198 4.439 -0.241 RESID 21 (M): N 120.818 120.818 116.514 4.304 RESID 21 (M): HA 4.259 4.259 4.707 -0.448 RESID 21 (M): H 9.643 9.643 7.812 1.831 RESID 22 (Q): N 118.335 118.335 120.228 -1.893 RESID 22 (Q): HA 4.455 4.455 4.470 -0.015 RESID 22 (Q): H 7.656 7.656 7.830 -0.174 RESID 23 (D): N 115.262 115.262 117.277 -2.015 RESID 23 (D): HA 4.164 4.164 4.479 -0.315 RESID 23 (D): H 7.757 7.757 8.404 -0.647 RESID 24 (V): N 119.478 119.478 118.751 0.727 RESID 24 (V): HA 4.163 4.163 4.315 -0.152 RESID 24 (V): H 7.534 7.534 7.507 0.027 RESID 25 (A): N 132.445 132.445 128.233 4.212 RESID 25 (A): HA 4.400 4.400 4.632 -0.232 RESID 25 (A): H 8.565 8.565 8.356 0.209 RESID 26 (P): HA 3.664 3.664 4.252 -0.588 RESID 27 (G): N 106.448 106.448 108.258 -1.810 RESID 27 (G): H 8.200 8.200 8.653 -0.453 RESID 28 (T): N 118.305 118.305 116.496 1.809 RESID 28 (T): HA 4.355 4.355 4.564 -0.209 RESID 28 (T): H 7.251 7.251 7.841 -0.590 RESID 29 (P): HA 4.684 4.684 4.283 0.401 RESID 30 (W): N 123.786 123.786 125.904 -2.118 RESID 30 (W): HA 3.957 3.957 4.042 -0.085 RESID 30 (W): H 9.563 9.563 8.536 1.027 RESID 31 (S): N 111.431 111.431 112.355 -0.924 RESID 31 (S): HA 3.859 3.859 4.002 -0.143 RESID 31 (S): H 8.443 8.443 7.980 0.463 RESID 32 (E): N 119.555 119.555 120.054 -0.499 RESID 32 (E): HA 4.169 4.169 4.099 0.070 RESID 32 (E): H 7.594 7.594 7.843 -0.249 RESID 33 (V): N 125.616 125.616 122.004 3.612 RESID 33 (V): HA 3.537 3.537 3.657 -0.120 RESID 33 (V): H 7.063 7.063 7.515 -0.452 RESID 34 (P): HA 4.155 4.155 4.326 -0.171 RESID 35 (D): N 118.884 118.884 117.466 1.418 RESID 35 (D): HA 4.053 4.053 4.383 -0.330 RESID 35 (D): H 8.381 8.381 8.482 -0.101 RESID 36 (N): N 115.350 115.350 116.117 -0.767 RESID 36 (N): HA 4.554 4.554 4.802 -0.248 RESID 36 (N): H 7.864 7.864 8.181 -0.317 RESID 37 (F): N 122.004 122.004 120.496 1.508 RESID 37 (F): HA 3.864 3.864 4.656 -0.792 RESID 37 (F): H 7.397 7.397 7.410 -0.013 RESID 38 (L): N 127.420 127.420 127.169 0.251 RESID 38 (L): HA 4.724 4.724 4.519 0.205 RESID 38 (L): H 7.907 7.907 7.664 0.243 RESID 39 (C): N 125.807 125.807 124.505 1.302 RESID 39 (C): HA 4.054 4.054 4.116 -0.062 RESID 39 (C): H 9.568 9.568 8.867 0.701 RESID 40 (P): HA 3.879 3.879 4.142 -0.263 RESID 41 (E): N 120.864 120.864 116.215 4.649 RESID 41 (E): HA 4.324 4.324 4.357 -0.033 RESID 41 (E): H 8.422 8.422 8.536 -0.114 RESID 42 (C): N 121.478 121.478 117.449 4.029 RESID 42 (C): HA 4.774 4.774 4.946 -0.172 RESID 42 (C): H 8.562 8.562 7.960 0.602 RESID 43 (S): N 114.585 114.585 117.467 -2.882 RESID 43 (S): HA 4.048 4.048 3.921 0.127 RESID 43 (S): H 7.905 7.905 8.557 -0.652 RESID 44 (L): HA 4.627 4.627 4.122 0.505 RESID 44 (L): H 7.920 7.920 8.043 -0.123 RESID 45 (G): N 103.239 103.239 107.895 -4.656 RESID 45 (G): H 8.158 8.158 8.275 -0.117 RESID 46 (K): N 113.276 113.276 118.282 -5.006 RESID 46 (K): HA 4.114 4.114 4.127 -0.013 RESID 46 (K): H 8.269 8.269 8.634 -0.365 RESID 47 (D): N 115.186 115.186 117.393 -2.207 RESID 47 (D): HA 4.493 4.493 4.942 -0.449 RESID 47 (D): H 8.910 8.910 8.376 0.534 RESID 48 (V): N 110.836 110.836 117.079 -6.243 RESID 48 (V): HA 4.607 4.607 4.205 0.402 RESID 48 (V): H 7.756 7.756 7.818 -0.062 RESID 49 (F): N 124.366 124.366 121.485 2.881 RESID 49 (F): HA 4.869 4.869 4.124 0.745 RESID 49 (F): H 8.064 8.064 8.328 -0.264 RESID 50 (E): N 120.147 120.147 122.455 -2.308 RESID 50 (E): HA 4.619 4.619 4.040 0.579 RESID 50 (E): H 8.729 8.729 8.470 0.259 RESID 51 (E): N 123.941 123.941 117.511 6.430 RESID 51 (E): HA 4.753 4.753 4.085 0.668 RESID 51 (E): H 8.739 8.739 8.354 0.385 RESID 52 (L): N 126.863 126.863 122.450 4.413 RESID 52 (L): HA 4.312 4.312 4.537 -0.225 RESID 52 (L): H 8.207 8.207 7.444 0.763 RESID 53 (A): N 128.679 128.679 124.070 4.609 RESID 53 (A): HA 4.259 4.259 5.178 -0.919 RESID 53 (A): H 8.494 8.494 7.978 0.516 RESID 54 (S): N 113.369 113.369 115.445 -2.076 RESID 54 (S): HA 4.706 4.706 4.185 0.521 RESID 54 (S): H 8.893 8.893 9.025 -0.132 RESID 55 (E): N 115.612 115.612 125.891 -10.279 RESID 55 (E): HA 3.776 3.776 4.227 -0.451 RESID 55 (E): H 8.296 8.296 8.431 -0.135 RESID 56 (A): N 125.675 125.675 129.258 -3.583 RESID 56 (A): HA 4.223 4.223 4.260 -0.037 RESID 56 (A): H 8.185 8.185 8.486 -0.301 N HA C CA CB H RESID 3 (R): -4.368 -0.533 ----- ----- ----- -0.117 RESID 4 (M): -3.557 0.524 ----- ----- ----- -0.181 RESID 5 (Q): 5.373 0.387 ----- ----- ----- 1.203 RESID 6 (C): 13.501 -1.316 ----- ----- ----- 1.133 RESID 7 (S): 3.959 -0.309 ----- ----- ----- -0.643 RESID 8 (V): 7.049 -0.370 ----- ----- ----- 1.422 RESID 9 (C): 7.397 -0.018 ----- ----- ----- 1.612 RESID 10 (Q): -5.452 -0.059 ----- ----- ----- -0.326 RESID 11 (W): 1.094 -0.834 ----- ----- ----- 1.500 RESID 12 (I): -3.759 -0.073 ----- ----- ----- -1.549 RESID 13 (Y): -4.749 -0.311 ----- ----- ----- 0.762 RESID 14 (D): 0.784 -0.028 ----- ----- ----- 0.795 RESID 15 (P): ----- -0.047 ----- ----- ----- ----- RESID 16 (A): -0.880 -0.411 ----- ----- ----- -0.423 RESID 17 (K): -0.561 -0.235 ----- ----- ----- -0.437 RESID 18 (G): -4.748 ----- ----- ----- ----- -0.293 RESID 19 (E): 2.356 0.165 ----- ----- ----- 0.805 RESID 20 (P): ----- -0.241 ----- ----- ----- ----- RESID 21 (M): 4.304 -0.448 ----- ----- ----- 1.831 RESID 22 (Q): -1.893 -0.015 ----- ----- ----- -0.174 RESID 23 (D): -2.015 -0.315 ----- ----- ----- -0.647 RESID 24 (V): 0.727 -0.152 ----- ----- ----- 0.027 RESID 25 (A): 4.212 -0.232 ----- ----- ----- 0.209 RESID 26 (P): ----- -0.588 ----- ----- ----- ----- RESID 27 (G): -1.810 ----- ----- ----- ----- -0.453 RESID 28 (T): 1.809 -0.209 ----- ----- ----- -0.590 RESID 29 (P): ----- 0.401 ----- ----- ----- ----- RESID 30 (W): -2.118 -0.085 ----- ----- ----- 1.027 RESID 31 (S): -0.924 -0.143 ----- ----- ----- 0.463 RESID 32 (E): -0.499 0.070 ----- ----- ----- -0.249 RESID 33 (V): 3.612 -0.120 ----- ----- ----- -0.452 RESID 34 (P): ----- -0.171 ----- ----- ----- ----- RESID 35 (D): 1.418 -0.330 ----- ----- ----- -0.101 RESID 36 (N): -0.767 -0.248 ----- ----- ----- -0.317 RESID 37 (F): 1.508 -0.792 ----- ----- ----- -0.013 RESID 38 (L): 0.251 0.205 ----- ----- ----- 0.243 RESID 39 (C): 1.302 -0.062 ----- ----- ----- 0.701 RESID 40 (P): ----- -0.263 ----- ----- ----- ----- RESID 41 (E): 4.649 -0.033 ----- ----- ----- -0.114 RESID 42 (C): 4.029 -0.172 ----- ----- ----- 0.602 RESID 43 (S): -2.882 0.127 ----- ----- ----- -0.652 RESID 44 (L): ----- 0.505 ----- ----- ----- -0.123 RESID 45 (G): -4.656 ----- ----- ----- ----- -0.117 RESID 46 (K): -5.006 -0.013 ----- ----- ----- -0.365 RESID 47 (D): -2.207 -0.449 ----- ----- ----- 0.534 RESID 48 (V): -6.243 0.402 ----- ----- ----- -0.062 RESID 49 (F): 2.881 0.745 ----- ----- ----- -0.264 RESID 50 (E): -2.308 0.579 ----- ----- ----- 0.259 RESID 51 (E): 6.430 0.668 ----- ----- ----- 0.385 RESID 52 (L): 4.413 -0.225 ----- ----- ----- 0.763 RESID 53 (A): 4.609 -0.919 ----- ----- ----- 0.516 RESID 54 (S): -2.076 0.521 ----- ----- ----- -0.132 RESID 55 (E): -10.279 -0.451 ----- ----- ----- -0.135 RESID 56 (A): -3.583 -0.037 ----- ----- ----- -0.301 DATA CS_STAT_INFO N RMS: 4.356 ppm Count: 47 Average Difference: -0.220 +/- 4.398 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 57 Average Difference: 0.076 +/- 0.421 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 48 Average Difference: -0.158 +/- 0.696 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.725 -0.250 RESID 3 (R): N 117.071 117.071 120.344 -3.273 RESID 3 (R): HA 4.625 4.625 5.278 -0.653 RESID 3 (R): H 8.107 8.107 8.452 -0.345 RESID 4 (M): N 117.614 117.614 119.940 -2.326 RESID 4 (M): HA 5.110 5.110 4.680 0.430 RESID 4 (M): H 8.381 8.381 8.242 0.139 RESID 5 (Q): N 122.654 122.654 117.345 5.309 RESID 5 (Q): HA 5.037 5.037 5.573 -0.536 RESID 5 (Q): H 9.675 9.675 8.199 1.476 RESID 6 (C): N 135.155 135.155 119.386 15.769 RESID 6 (C): HA 2.658 2.658 4.407 -1.749 RESID 6 (C): H 9.415 9.415 8.564 0.851 RESID 7 (S): N 125.596 125.596 121.672 3.924 RESID 7 (S): HA 4.167 4.167 4.393 -0.226 RESID 7 (S): H 8.147 8.147 8.787 -0.640 RESID 8 (V): N 128.046 128.046 120.477 7.569 RESID 8 (V): HA 3.867 3.867 4.216 -0.349 RESID 8 (V): H 9.074 9.074 8.261 0.813 RESID 9 (C): N 124.350 124.350 117.612 6.738 RESID 9 (C): HA 4.877 4.877 4.748 0.129 RESID 9 (C): H 9.443 9.443 8.429 1.014 RESID 10 (Q): N 115.176 115.176 119.158 -3.982 RESID 10 (Q): HA 3.992 3.992 4.108 -0.116 RESID 10 (Q): H 7.596 7.596 8.294 -0.698 RESID 11 (W): N 128.644 128.644 121.531 7.113 RESID 11 (W): HA 4.098 4.098 4.898 -0.800 RESID 11 (W): H 9.200 9.200 7.794 1.406 RESID 12 (I): N 125.601 125.601 128.485 -2.884 RESID 12 (I): HA 4.314 4.314 4.463 -0.149 RESID 12 (I): H 6.788 6.788 8.327 -1.539 RESID 13 (Y): N 126.171 126.171 130.351 -4.180 RESID 13 (Y): HA 3.877 3.877 3.934 -0.057 RESID 13 (Y): H 8.986 8.986 8.823 0.163 RESID 14 (D): N 129.316 129.316 129.057 0.259 RESID 14 (D): HA 4.835 4.835 4.867 -0.032 RESID 14 (D): H 8.569 8.569 7.980 0.589 RESID 15 (P): HA 3.972 3.972 4.112 -0.140 RESID 16 (A): N 117.037 117.037 119.306 -2.269 RESID 16 (A): HA 3.848 3.848 4.111 -0.263 RESID 16 (A): H 7.923 7.923 7.971 -0.048 RESID 17 (K): N 115.236 115.236 114.788 0.448 RESID 17 (K): HA 4.254 4.254 4.544 -0.290 RESID 17 (K): H 7.635 7.635 7.938 -0.303 RESID 18 (G): N 105.765 105.765 109.856 -4.091 RESID 18 (G): H 7.865 7.865 8.256 -0.391 RESID 19 (E): N 122.724 122.724 120.766 1.958 RESID 19 (E): HA 5.079 5.079 4.916 0.163 RESID 19 (E): H 9.072 9.072 8.120 0.952 RESID 20 (P): HA 4.198 4.198 4.546 -0.348 RESID 21 (M): N 120.818 120.818 116.401 4.417 RESID 21 (M): HA 4.259 4.259 4.747 -0.488 RESID 21 (M): H 9.643 9.643 7.864 1.779 RESID 22 (Q): N 118.335 118.335 120.420 -2.085 RESID 22 (Q): HA 4.455 4.455 4.475 -0.020 RESID 22 (Q): H 7.656 7.656 7.932 -0.276 RESID 23 (D): N 115.262 115.262 115.307 -0.045 RESID 23 (D): HA 4.164 4.164 4.487 -0.323 RESID 23 (D): H 7.757 7.757 8.399 -0.642 RESID 24 (V): N 119.478 119.478 119.345 0.133 RESID 24 (V): HA 4.163 4.163 4.356 -0.193 RESID 24 (V): H 7.534 7.534 7.658 -0.124 RESID 25 (A): N 132.445 132.445 128.704 3.741 RESID 25 (A): HA 4.400 4.400 4.498 -0.098 RESID 25 (A): H 8.565 8.565 8.226 0.339 RESID 26 (P): HA 3.664 3.664 4.205 -0.541 RESID 27 (G): N 106.448 106.448 107.180 -0.732 RESID 27 (G): H 8.200 8.200 8.837 -0.637 RESID 28 (T): N 118.305 118.305 115.376 2.929 RESID 28 (T): HA 4.355 4.355 4.558 -0.203 RESID 28 (T): H 7.251 7.251 7.916 -0.665 RESID 29 (P): HA 4.684 4.684 4.573 0.111 RESID 30 (W): N 123.786 123.786 125.690 -1.904 RESID 30 (W): HA 3.957 3.957 4.053 -0.096 RESID 30 (W): H 9.563 9.563 8.696 0.867 RESID 31 (S): N 111.431 111.431 112.682 -1.251 RESID 31 (S): HA 3.859 3.859 4.269 -0.410 RESID 31 (S): H 8.443 8.443 8.129 0.314 RESID 32 (E): N 119.555 119.555 120.115 -0.560 RESID 32 (E): HA 4.169 4.169 4.134 0.035 RESID 32 (E): H 7.594 7.594 8.017 -0.423 RESID 33 (V): N 125.616 125.616 122.958 2.658 RESID 33 (V): HA 3.537 3.537 3.640 -0.103 RESID 33 (V): H 7.063 7.063 7.371 -0.308 RESID 34 (P): HA 4.155 4.155 4.295 -0.140 RESID 35 (D): N 118.884 118.884 116.608 2.276 RESID 35 (D): HA 4.053 4.053 4.413 -0.360 RESID 35 (D): H 8.381 8.381 8.357 0.024 RESID 36 (N): N 115.350 115.350 117.346 -1.996 RESID 36 (N): HA 4.554 4.554 4.732 -0.178 RESID 36 (N): H 7.864 7.864 7.894 -0.030 RESID 37 (F): N 122.004 122.004 120.704 1.300 RESID 37 (F): HA 3.864 3.864 4.814 -0.950 RESID 37 (F): H 7.397 7.397 7.866 -0.469 RESID 38 (L): N 127.420 127.420 125.150 2.270 RESID 38 (L): HA 4.724 4.724 4.804 -0.080 RESID 38 (L): H 7.907 7.907 7.436 0.471 RESID 39 (C): N 125.807 125.807 123.847 1.960 RESID 39 (C): HA 4.054 4.054 4.304 -0.250 RESID 39 (C): H 9.568 9.568 9.004 0.564 RESID 40 (P): HA 3.879 3.879 4.237 -0.358 RESID 41 (E): N 120.864 120.864 116.662 4.202 RESID 41 (E): HA 4.324 4.324 4.374 -0.050 RESID 41 (E): H 8.422 8.422 8.359 0.063 RESID 42 (C): N 121.478 121.478 118.662 2.816 RESID 42 (C): HA 4.774 4.774 4.920 -0.146 RESID 42 (C): H 8.562 8.562 7.967 0.595 RESID 43 (S): N 114.585 114.585 116.455 -1.870 RESID 43 (S): HA 4.048 4.048 4.116 -0.068 RESID 43 (S): H 7.905 7.905 8.107 -0.202 RESID 44 (L): HA 4.627 4.627 4.674 -0.047 RESID 44 (L): H 7.920 7.920 7.996 -0.076 RESID 45 (G): N 103.239 103.239 105.808 -2.569 RESID 45 (G): H 8.158 8.158 8.620 -0.462 RESID 46 (K): N 113.276 113.276 118.069 -4.793 RESID 46 (K): HA 4.114 4.114 4.349 -0.235 RESID 46 (K): H 8.269 8.269 8.253 0.016 RESID 47 (D): N 115.186 115.186 117.769 -2.583 RESID 47 (D): HA 4.493 4.493 4.770 -0.277 RESID 47 (D): H 8.910 8.910 8.470 0.440 RESID 48 (V): N 110.836 110.836 118.114 -7.278 RESID 48 (V): HA 4.607 4.607 4.171 0.436 RESID 48 (V): H 7.756 7.756 7.727 0.029 RESID 49 (F): N 124.366 124.366 120.887 3.479 RESID 49 (F): HA 4.869 4.869 4.184 0.685 RESID 49 (F): H 8.064 8.064 8.263 -0.199 RESID 50 (E): N 120.147 120.147 124.238 -4.091 RESID 50 (E): HA 4.619 4.619 4.462 0.157 RESID 50 (E): H 8.729 8.729 7.838 0.891 RESID 51 (E): N 123.941 123.941 115.962 7.979 RESID 51 (E): HA 4.753 4.753 3.985 0.768 RESID 51 (E): H 8.739 8.739 8.477 0.262 RESID 52 (L): N 126.863 126.863 114.454 12.409 RESID 52 (L): HA 4.312 4.312 4.675 -0.363 RESID 52 (L): H 8.207 8.207 8.387 -0.180 RESID 53 (A): N 128.679 128.679 118.188 10.491 RESID 53 (A): HA 4.259 4.259 5.129 -0.870 RESID 53 (A): H 8.494 8.494 8.182 0.312 RESID 54 (S): N 113.369 113.369 113.526 -0.157 RESID 54 (S): HA 4.706 4.706 4.208 0.498 RESID 54 (S): H 8.893 8.893 8.701 0.192 RESID 55 (E): N 115.612 115.612 125.338 -9.726 RESID 55 (E): HA 3.776 3.776 4.082 -0.306 RESID 55 (E): H 8.296 8.296 8.976 -0.680 RESID 56 (A): N 125.675 125.675 118.729 6.946 RESID 56 (A): HA 4.223 4.223 4.410 -0.187 RESID 56 (A): H 8.185 8.185 8.177 0.008 N HA C CA CB H RESID 3 (R): -3.273 -0.653 ----- ----- ----- -0.345 RESID 4 (M): -2.326 0.430 ----- ----- ----- 0.139 RESID 5 (Q): 5.309 -0.536 ----- ----- ----- 1.476 RESID 6 (C): 15.769 -1.749 ----- ----- ----- 0.851 RESID 7 (S): 3.924 -0.226 ----- ----- ----- -0.640 RESID 8 (V): 7.569 -0.349 ----- ----- ----- 0.813 RESID 9 (C): 6.738 0.129 ----- ----- ----- 1.014 RESID 10 (Q): -3.982 -0.116 ----- ----- ----- -0.698 RESID 11 (W): 7.113 -0.800 ----- ----- ----- 1.406 RESID 12 (I): -2.884 -0.149 ----- ----- ----- -1.539 RESID 13 (Y): -4.180 -0.057 ----- ----- ----- 0.163 RESID 14 (D): 0.259 -0.032 ----- ----- ----- 0.589 RESID 15 (P): ----- -0.140 ----- ----- ----- ----- RESID 16 (A): -2.269 -0.263 ----- ----- ----- -0.048 RESID 17 (K): 0.448 -0.290 ----- ----- ----- -0.303 RESID 18 (G): -4.091 ----- ----- ----- ----- -0.391 RESID 19 (E): 1.958 0.163 ----- ----- ----- 0.952 RESID 20 (P): ----- -0.348 ----- ----- ----- ----- RESID 21 (M): 4.417 -0.488 ----- ----- ----- 1.779 RESID 22 (Q): -2.085 -0.020 ----- ----- ----- -0.276 RESID 23 (D): -0.045 -0.323 ----- ----- ----- -0.642 RESID 24 (V): 0.133 -0.193 ----- ----- ----- -0.124 RESID 25 (A): 3.741 -0.098 ----- ----- ----- 0.339 RESID 26 (P): ----- -0.541 ----- ----- ----- ----- RESID 27 (G): -0.732 ----- ----- ----- ----- -0.637 RESID 28 (T): 2.929 -0.203 ----- ----- ----- -0.665 RESID 29 (P): ----- 0.111 ----- ----- ----- ----- RESID 30 (W): -1.904 -0.096 ----- ----- ----- 0.867 RESID 31 (S): -1.251 -0.410 ----- ----- ----- 0.314 RESID 32 (E): -0.560 0.035 ----- ----- ----- -0.423 RESID 33 (V): 2.658 -0.103 ----- ----- ----- -0.308 RESID 34 (P): ----- -0.140 ----- ----- ----- ----- RESID 35 (D): 2.276 -0.360 ----- ----- ----- 0.024 RESID 36 (N): -1.996 -0.178 ----- ----- ----- -0.030 RESID 37 (F): 1.300 -0.950 ----- ----- ----- -0.469 RESID 38 (L): 2.270 -0.080 ----- ----- ----- 0.471 RESID 39 (C): 1.960 -0.250 ----- ----- ----- 0.564 RESID 40 (P): ----- -0.358 ----- ----- ----- ----- RESID 41 (E): 4.202 -0.050 ----- ----- ----- 0.063 RESID 42 (C): 2.816 -0.146 ----- ----- ----- 0.595 RESID 43 (S): -1.870 -0.068 ----- ----- ----- -0.202 RESID 44 (L): ----- -0.047 ----- ----- ----- -0.076 RESID 45 (G): -2.569 ----- ----- ----- ----- -0.462 RESID 46 (K): -4.793 -0.235 ----- ----- ----- 0.016 RESID 47 (D): -2.583 -0.277 ----- ----- ----- 0.440 RESID 48 (V): -7.278 0.436 ----- ----- ----- 0.029 RESID 49 (F): 3.479 0.685 ----- ----- ----- -0.199 RESID 50 (E): -4.091 0.157 ----- ----- ----- 0.891 RESID 51 (E): 7.979 0.768 ----- ----- ----- 0.262 RESID 52 (L): 12.409 -0.363 ----- ----- ----- -0.180 RESID 53 (A): 10.491 -0.870 ----- ----- ----- 0.312 RESID 54 (S): -0.157 0.498 ----- ----- ----- 0.192 RESID 55 (E): -9.726 -0.306 ----- ----- ----- -0.680 RESID 56 (A): 6.946 -0.187 ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 5.108 ppm Count: 47 Average Difference: -1.158 +/- 5.029 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 57 Average Difference: 0.148 +/- 0.420 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 48 Average Difference: -0.109 +/- 0.649 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.629 -0.154 RESID 3 (R): N 117.071 117.071 114.503 2.568 RESID 3 (R): HA 4.625 4.625 5.190 -0.565 RESID 3 (R): H 8.107 8.107 8.393 -0.286 RESID 4 (M): N 117.614 117.614 118.592 -0.978 RESID 4 (M): HA 5.110 5.110 4.789 0.321 RESID 4 (M): H 8.381 8.381 8.211 0.170 RESID 5 (Q): N 122.654 122.654 118.065 4.589 RESID 5 (Q): HA 5.037 5.037 5.295 -0.258 RESID 5 (Q): H 9.675 9.675 8.398 1.277 RESID 6 (C): N 135.155 135.155 119.989 15.166 RESID 6 (C): HA 2.658 2.658 4.228 -1.570 RESID 6 (C): H 9.415 9.415 8.614 0.801 RESID 7 (S): N 125.596 125.596 120.815 4.781 RESID 7 (S): HA 4.167 4.167 4.354 -0.187 RESID 7 (S): H 8.147 8.147 8.608 -0.461 RESID 8 (V): N 128.046 128.046 122.448 5.598 RESID 8 (V): HA 3.867 3.867 4.197 -0.330 RESID 8 (V): H 9.074 9.074 8.175 0.899 RESID 9 (C): N 124.350 124.350 118.280 6.070 RESID 9 (C): HA 4.877 4.877 4.788 0.089 RESID 9 (C): H 9.443 9.443 8.355 1.088 RESID 10 (Q): N 115.176 115.176 119.124 -3.948 RESID 10 (Q): HA 3.992 3.992 4.089 -0.097 RESID 10 (Q): H 7.596 7.596 8.292 -0.696 RESID 11 (W): N 128.644 128.644 121.736 6.908 RESID 11 (W): HA 4.098 4.098 4.814 -0.716 RESID 11 (W): H 9.200 9.200 7.757 1.443 RESID 12 (I): N 125.601 125.601 130.871 -5.270 RESID 12 (I): HA 4.314 4.314 4.303 0.011 RESID 12 (I): H 6.788 6.788 8.576 -1.788 RESID 13 (Y): N 126.171 126.171 130.403 -4.232 RESID 13 (Y): HA 3.877 3.877 3.416 0.461 RESID 13 (Y): H 8.986 8.986 8.955 0.031 RESID 14 (D): N 129.316 129.316 129.391 -0.075 RESID 14 (D): HA 4.835 4.835 4.893 -0.058 RESID 14 (D): H 8.569 8.569 7.501 1.068 RESID 15 (P): HA 3.972 3.972 3.965 0.007 RESID 16 (A): N 117.037 117.037 117.126 -0.089 RESID 16 (A): HA 3.848 3.848 4.200 -0.352 RESID 16 (A): H 7.923 7.923 8.396 -0.473 RESID 17 (K): N 115.236 115.236 115.808 -0.572 RESID 17 (K): HA 4.254 4.254 4.552 -0.298 RESID 17 (K): H 7.635 7.635 8.009 -0.374 RESID 18 (G): N 105.765 105.765 109.913 -4.148 RESID 18 (G): H 7.865 7.865 8.186 -0.321 RESID 19 (E): N 122.724 122.724 120.679 2.045 RESID 19 (E): HA 5.079 5.079 4.945 0.134 RESID 19 (E): H 9.072 9.072 8.250 0.822 RESID 20 (P): HA 4.198 4.198 4.522 -0.324 RESID 21 (M): N 120.818 120.818 116.024 4.794 RESID 21 (M): HA 4.259 4.259 4.716 -0.457 RESID 21 (M): H 9.643 9.643 7.840 1.803 RESID 22 (Q): N 118.335 118.335 120.768 -2.433 RESID 22 (Q): HA 4.455 4.455 4.527 -0.072 RESID 22 (Q): H 7.656 7.656 8.154 -0.498 RESID 23 (D): N 115.262 115.262 116.818 -1.556 RESID 23 (D): HA 4.164 4.164 4.468 -0.304 RESID 23 (D): H 7.757 7.757 8.465 -0.708 RESID 24 (V): N 119.478 119.478 118.584 0.894 RESID 24 (V): HA 4.163 4.163 4.189 -0.026 RESID 24 (V): H 7.534 7.534 7.407 0.127 RESID 25 (A): N 132.445 132.445 129.409 3.036 RESID 25 (A): HA 4.400 4.400 4.685 -0.285 RESID 25 (A): H 8.565 8.565 8.168 0.397 RESID 26 (P): HA 3.664 3.664 4.361 -0.697 RESID 27 (G): N 106.448 106.448 110.024 -3.576 RESID 27 (G): H 8.200 8.200 8.726 -0.526 RESID 28 (T): N 118.305 118.305 114.946 3.359 RESID 28 (T): HA 4.355 4.355 4.672 -0.317 RESID 28 (T): H 7.251 7.251 7.920 -0.669 RESID 29 (P): HA 4.684 4.684 4.682 0.002 RESID 30 (W): N 123.786 123.786 125.782 -1.996 RESID 30 (W): HA 3.957 3.957 4.063 -0.106 RESID 30 (W): H 9.563 9.563 8.724 0.839 RESID 31 (S): N 111.431 111.431 113.087 -1.656 RESID 31 (S): HA 3.859 3.859 4.244 -0.385 RESID 31 (S): H 8.443 8.443 7.887 0.556 RESID 32 (E): N 119.555 119.555 120.004 -0.449 RESID 32 (E): HA 4.169 4.169 4.155 0.014 RESID 32 (E): H 7.594 7.594 7.727 -0.133 RESID 33 (V): N 125.616 125.616 122.625 2.991 RESID 33 (V): HA 3.537 3.537 3.685 -0.148 RESID 33 (V): H 7.063 7.063 7.468 -0.405 RESID 34 (P): HA 4.155 4.155 4.290 -0.135 RESID 35 (D): N 118.884 118.884 124.121 -5.237 RESID 35 (D): HA 4.053 4.053 4.199 -0.146 RESID 35 (D): H 8.381 8.381 8.439 -0.058 RESID 36 (N): N 115.350 115.350 121.693 -6.343 RESID 36 (N): HA 4.554 4.554 4.553 0.001 RESID 36 (N): H 7.864 7.864 7.899 -0.035 RESID 37 (F): N 122.004 122.004 122.616 -0.612 RESID 37 (F): HA 3.864 3.864 4.189 -0.325 RESID 37 (F): H 7.397 7.397 7.574 -0.177 RESID 38 (L): N 127.420 127.420 126.661 0.759 RESID 38 (L): HA 4.724 4.724 4.597 0.127 RESID 38 (L): H 7.907 7.907 7.082 0.825 RESID 39 (C): N 125.807 125.807 123.672 2.135 RESID 39 (C): HA 4.054 4.054 4.381 -0.327 RESID 39 (C): H 9.568 9.568 8.992 0.576 RESID 40 (P): HA 3.879 3.879 4.210 -0.331 RESID 41 (E): N 120.864 120.864 117.661 3.203 RESID 41 (E): HA 4.324 4.324 4.358 -0.034 RESID 41 (E): H 8.422 8.422 8.083 0.339 RESID 42 (C): N 121.478 121.478 118.121 3.357 RESID 42 (C): HA 4.774 4.774 4.913 -0.139 RESID 42 (C): H 8.562 8.562 7.410 1.152 RESID 43 (S): N 114.585 114.585 116.231 -1.646 RESID 43 (S): HA 4.048 4.048 4.125 -0.077 RESID 43 (S): H 7.905 7.905 8.144 -0.239 RESID 44 (L): HA 4.627 4.627 4.704 -0.077 RESID 44 (L): H 7.920 7.920 8.106 -0.186 RESID 45 (G): N 103.239 103.239 107.225 -3.986 RESID 45 (G): H 8.158 8.158 8.792 -0.634 RESID 46 (K): N 113.276 113.276 117.296 -4.020 RESID 46 (K): HA 4.114 4.114 4.265 -0.151 RESID 46 (K): H 8.269 8.269 8.255 0.014 RESID 47 (D): N 115.186 115.186 118.724 -3.538 RESID 47 (D): HA 4.493 4.493 4.776 -0.283 RESID 47 (D): H 8.910 8.910 8.467 0.443 RESID 48 (V): N 110.836 110.836 118.191 -7.355 RESID 48 (V): HA 4.607 4.607 4.244 0.363 RESID 48 (V): H 7.756 7.756 7.814 -0.058 RESID 49 (F): N 124.366 124.366 119.713 4.653 RESID 49 (F): HA 4.869 4.869 4.684 0.185 RESID 49 (F): H 8.064 8.064 7.836 0.228 RESID 50 (E): N 120.147 120.147 121.127 -0.980 RESID 50 (E): HA 4.619 4.619 4.517 0.102 RESID 50 (E): H 8.729 8.729 8.265 0.464 RESID 51 (E): N 123.941 123.941 116.043 7.898 RESID 51 (E): HA 4.753 4.753 4.017 0.736 RESID 51 (E): H 8.739 8.739 8.325 0.414 RESID 52 (L): N 126.863 126.863 120.534 6.329 RESID 52 (L): HA 4.312 4.312 4.772 -0.460 RESID 52 (L): H 8.207 8.207 8.157 0.050 RESID 53 (A): N 128.679 128.679 120.073 8.606 RESID 53 (A): HA 4.259 4.259 4.660 -0.401 RESID 53 (A): H 8.494 8.494 8.100 0.394 RESID 54 (S): N 113.369 113.369 114.277 -0.908 RESID 54 (S): HA 4.706 4.706 4.274 0.432 RESID 54 (S): H 8.893 8.893 8.628 0.265 RESID 55 (E): N 115.612 115.612 125.000 -9.388 RESID 55 (E): HA 3.776 3.776 4.306 -0.530 RESID 55 (E): H 8.296 8.296 8.419 -0.123 RESID 56 (A): N 125.675 125.675 129.194 -3.519 RESID 56 (A): HA 4.223 4.223 4.125 0.098 RESID 56 (A): H 8.185 8.185 8.432 -0.247 N HA C CA CB H RESID 3 (R): 2.568 -0.565 ----- ----- ----- -0.286 RESID 4 (M): -0.978 0.321 ----- ----- ----- 0.170 RESID 5 (Q): 4.589 -0.258 ----- ----- ----- 1.277 RESID 6 (C): 15.166 -1.570 ----- ----- ----- 0.801 RESID 7 (S): 4.781 -0.187 ----- ----- ----- -0.461 RESID 8 (V): 5.598 -0.330 ----- ----- ----- 0.899 RESID 9 (C): 6.070 0.089 ----- ----- ----- 1.088 RESID 10 (Q): -3.948 -0.097 ----- ----- ----- -0.696 RESID 11 (W): 6.908 -0.716 ----- ----- ----- 1.443 RESID 12 (I): -5.270 0.011 ----- ----- ----- -1.788 RESID 13 (Y): -4.232 0.461 ----- ----- ----- 0.031 RESID 14 (D): -0.075 -0.058 ----- ----- ----- 1.068 RESID 15 (P): ----- 0.007 ----- ----- ----- ----- RESID 16 (A): -0.089 -0.352 ----- ----- ----- -0.473 RESID 17 (K): -0.572 -0.298 ----- ----- ----- -0.374 RESID 18 (G): -4.148 ----- ----- ----- ----- -0.321 RESID 19 (E): 2.045 0.134 ----- ----- ----- 0.822 RESID 20 (P): ----- -0.324 ----- ----- ----- ----- RESID 21 (M): 4.794 -0.457 ----- ----- ----- 1.803 RESID 22 (Q): -2.433 -0.072 ----- ----- ----- -0.498 RESID 23 (D): -1.556 -0.304 ----- ----- ----- -0.708 RESID 24 (V): 0.894 -0.026 ----- ----- ----- 0.127 RESID 25 (A): 3.036 -0.285 ----- ----- ----- 0.397 RESID 26 (P): ----- -0.697 ----- ----- ----- ----- RESID 27 (G): -3.576 ----- ----- ----- ----- -0.526 RESID 28 (T): 3.359 -0.317 ----- ----- ----- -0.669 RESID 29 (P): ----- 0.002 ----- ----- ----- ----- RESID 30 (W): -1.996 -0.106 ----- ----- ----- 0.839 RESID 31 (S): -1.656 -0.385 ----- ----- ----- 0.556 RESID 32 (E): -0.449 0.014 ----- ----- ----- -0.133 RESID 33 (V): 2.991 -0.148 ----- ----- ----- -0.405 RESID 34 (P): ----- -0.135 ----- ----- ----- ----- RESID 35 (D): -5.237 -0.146 ----- ----- ----- -0.058 RESID 36 (N): -6.343 0.001 ----- ----- ----- -0.035 RESID 37 (F): -0.612 -0.325 ----- ----- ----- -0.177 RESID 38 (L): 0.759 0.127 ----- ----- ----- 0.825 RESID 39 (C): 2.135 -0.327 ----- ----- ----- 0.576 RESID 40 (P): ----- -0.331 ----- ----- ----- ----- RESID 41 (E): 3.203 -0.034 ----- ----- ----- 0.339 RESID 42 (C): 3.357 -0.139 ----- ----- ----- 1.152 RESID 43 (S): -1.646 -0.077 ----- ----- ----- -0.239 RESID 44 (L): ----- -0.077 ----- ----- ----- -0.186 RESID 45 (G): -3.986 ----- ----- ----- ----- -0.634 RESID 46 (K): -4.020 -0.151 ----- ----- ----- 0.014 RESID 47 (D): -3.538 -0.283 ----- ----- ----- 0.443 RESID 48 (V): -7.355 0.363 ----- ----- ----- -0.058 RESID 49 (F): 4.653 0.185 ----- ----- ----- 0.228 RESID 50 (E): -0.980 0.102 ----- ----- ----- 0.464 RESID 51 (E): 7.898 0.736 ----- ----- ----- 0.414 RESID 52 (L): 6.329 -0.460 ----- ----- ----- 0.050 RESID 53 (A): 8.606 -0.401 ----- ----- ----- 0.394 RESID 54 (S): -0.908 0.432 ----- ----- ----- 0.265 RESID 55 (E): -9.388 -0.530 ----- ----- ----- -0.123 RESID 56 (A): -3.519 0.098 ----- ----- ----- -0.247 DATA CS_STAT_INFO N RMS: 4.745 ppm Count: 47 Average Difference: -0.452 +/- 4.774 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 57 Average Difference: 0.108 +/- 0.378 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 48 Average Difference: -0.154 +/- 0.677 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.825 -0.350 RESID 3 (R): N 117.071 117.071 117.400 -0.329 RESID 3 (R): HA 4.625 4.625 4.874 -0.249 RESID 3 (R): H 8.107 8.107 8.510 -0.403 RESID 4 (M): N 117.614 117.614 118.729 -1.115 RESID 4 (M): HA 5.110 5.110 4.898 0.212 RESID 4 (M): H 8.381 8.381 8.271 0.110 RESID 5 (Q): N 122.654 122.654 120.601 2.053 RESID 5 (Q): HA 5.037 5.037 4.896 0.141 RESID 5 (Q): H 9.675 9.675 8.491 1.184 RESID 6 (C): N 135.155 135.155 123.587 11.568 RESID 6 (C): HA 2.658 2.658 3.866 -1.208 RESID 6 (C): H 9.415 9.415 8.301 1.114 RESID 7 (S): N 125.596 125.596 121.500 4.096 RESID 7 (S): HA 4.167 4.167 4.423 -0.256 RESID 7 (S): H 8.147 8.147 8.743 -0.596 RESID 8 (V): N 128.046 128.046 120.939 7.107 RESID 8 (V): HA 3.867 3.867 4.251 -0.384 RESID 8 (V): H 9.074 9.074 7.736 1.338 RESID 9 (C): N 124.350 124.350 117.295 7.055 RESID 9 (C): HA 4.877 4.877 4.888 -0.011 RESID 9 (C): H 9.443 9.443 7.793 1.650 RESID 10 (Q): N 115.176 115.176 120.496 -5.320 RESID 10 (Q): HA 3.992 3.992 4.085 -0.093 RESID 10 (Q): H 7.596 7.596 7.966 -0.370 RESID 11 (W): N 128.644 128.644 127.550 1.094 RESID 11 (W): HA 4.098 4.098 4.944 -0.846 RESID 11 (W): H 9.200 9.200 8.220 0.980 RESID 12 (I): N 125.601 125.601 128.829 -3.228 RESID 12 (I): HA 4.314 4.314 4.239 0.075 RESID 12 (I): H 6.788 6.788 8.183 -1.395 RESID 13 (Y): N 126.171 126.171 130.533 -4.362 RESID 13 (Y): HA 3.877 3.877 3.834 0.043 RESID 13 (Y): H 8.986 8.986 8.866 0.120 RESID 14 (D): N 129.316 129.316 129.979 -0.663 RESID 14 (D): HA 4.835 4.835 4.865 -0.030 RESID 14 (D): H 8.569 8.569 7.683 0.886 RESID 15 (P): HA 3.972 3.972 4.008 -0.036 RESID 16 (A): N 117.037 117.037 117.496 -0.459 RESID 16 (A): HA 3.848 3.848 4.086 -0.238 RESID 16 (A): H 7.923 7.923 7.883 0.040 RESID 17 (K): N 115.236 115.236 114.991 0.245 RESID 17 (K): HA 4.254 4.254 4.569 -0.315 RESID 17 (K): H 7.635 7.635 8.064 -0.429 RESID 18 (G): N 105.765 105.765 110.573 -4.808 RESID 18 (G): H 7.865 7.865 8.203 -0.338 RESID 19 (E): N 122.724 122.724 121.258 1.466 RESID 19 (E): HA 5.079 5.079 4.989 0.090 RESID 19 (E): H 9.072 9.072 8.194 0.878 RESID 20 (P): HA 4.198 4.198 4.412 -0.214 RESID 21 (M): N 120.818 120.818 112.657 8.161 RESID 21 (M): HA 4.259 4.259 4.786 -0.527 RESID 21 (M): H 9.643 9.643 7.666 1.977 RESID 22 (Q): N 118.335 118.335 121.155 -2.820 RESID 22 (Q): HA 4.455 4.455 4.527 -0.072 RESID 22 (Q): H 7.656 7.656 7.956 -0.300 RESID 23 (D): N 115.262 115.262 116.990 -1.728 RESID 23 (D): HA 4.164 4.164 4.494 -0.330 RESID 23 (D): H 7.757 7.757 8.552 -0.795 RESID 24 (V): N 119.478 119.478 117.439 2.039 RESID 24 (V): HA 4.163 4.163 4.332 -0.169 RESID 24 (V): H 7.534 7.534 7.394 0.140 RESID 25 (A): N 132.445 132.445 128.250 4.195 RESID 25 (A): HA 4.400 4.400 4.527 -0.127 RESID 25 (A): H 8.565 8.565 8.468 0.097 RESID 26 (P): HA 3.664 3.664 4.199 -0.535 RESID 27 (G): N 106.448 106.448 110.467 -4.019 RESID 27 (G): H 8.200 8.200 8.556 -0.356 RESID 28 (T): N 118.305 118.305 116.354 1.951 RESID 28 (T): HA 4.355 4.355 4.696 -0.341 RESID 28 (T): H 7.251 7.251 7.967 -0.716 RESID 29 (P): HA 4.684 4.684 4.581 0.103 RESID 30 (W): N 123.786 123.786 126.795 -3.009 RESID 30 (W): HA 3.957 3.957 4.049 -0.092 RESID 30 (W): H 9.563 9.563 8.744 0.819 RESID 31 (S): N 111.431 111.431 111.710 -0.279 RESID 31 (S): HA 3.859 3.859 4.064 -0.204 RESID 31 (S): H 8.443 8.443 7.995 0.448 RESID 32 (E): N 119.555 119.555 121.169 -1.614 RESID 32 (E): HA 4.169 4.169 4.131 0.038 RESID 32 (E): H 7.594 7.594 7.816 -0.222 RESID 33 (V): N 125.616 125.616 122.832 2.784 RESID 33 (V): HA 3.537 3.537 3.689 -0.152 RESID 33 (V): H 7.063 7.063 7.536 -0.473 RESID 34 (P): HA 4.155 4.155 4.271 -0.116 RESID 35 (D): N 118.884 118.884 120.683 -1.799 RESID 35 (D): HA 4.053 4.053 4.486 -0.433 RESID 35 (D): H 8.381 8.381 8.316 0.065 RESID 36 (N): N 115.350 115.350 123.140 -7.790 RESID 36 (N): HA 4.554 4.554 4.582 -0.028 RESID 36 (N): H 7.864 7.864 8.660 -0.796 RESID 37 (F): N 122.004 122.004 122.273 -0.269 RESID 37 (F): HA 3.864 3.864 4.186 -0.322 RESID 37 (F): H 7.397 7.397 8.181 -0.784 RESID 38 (L): N 127.420 127.420 128.813 -1.393 RESID 38 (L): HA 4.724 4.724 4.458 0.266 RESID 38 (L): H 7.907 7.907 7.650 0.257 RESID 39 (C): N 125.807 125.807 124.679 1.128 RESID 39 (C): HA 4.054 4.054 4.093 -0.039 RESID 39 (C): H 9.568 9.568 9.111 0.457 RESID 40 (P): HA 3.879 3.879 4.048 -0.169 RESID 41 (E): N 120.864 120.864 115.940 4.924 RESID 41 (E): HA 4.324 4.324 4.327 -0.003 RESID 41 (E): H 8.422 8.422 8.257 0.165 RESID 42 (C): N 121.478 121.478 118.246 3.232 RESID 42 (C): HA 4.774 4.774 4.984 -0.210 RESID 42 (C): H 8.562 8.562 8.141 0.421 RESID 43 (S): N 114.585 114.585 119.302 -4.717 RESID 43 (S): HA 4.048 4.048 3.867 0.181 RESID 43 (S): H 7.905 7.905 8.812 -0.907 RESID 44 (L): HA 4.627 4.627 4.185 0.442 RESID 44 (L): H 7.920 7.920 7.823 0.097 RESID 45 (G): N 103.239 103.239 107.058 -3.819 RESID 45 (G): H 8.158 8.158 8.636 -0.478 RESID 46 (K): N 113.276 113.276 117.470 -4.194 RESID 46 (K): HA 4.114 4.114 4.230 -0.116 RESID 46 (K): H 8.269 8.269 8.448 -0.179 RESID 47 (D): N 115.186 115.186 118.473 -3.287 RESID 47 (D): HA 4.493 4.493 4.811 -0.318 RESID 47 (D): H 8.910 8.910 8.442 0.468 RESID 48 (V): N 110.836 110.836 118.899 -8.063 RESID 48 (V): HA 4.607 4.607 4.200 0.407 RESID 48 (V): H 7.756 7.756 7.736 0.020 RESID 49 (F): N 124.366 124.366 121.109 3.257 RESID 49 (F): HA 4.869 4.869 4.145 0.724 RESID 49 (F): H 8.064 8.064 8.120 -0.056 RESID 50 (E): N 120.147 120.147 122.809 -2.662 RESID 50 (E): HA 4.619 4.619 4.416 0.203 RESID 50 (E): H 8.729 8.729 8.149 0.580 RESID 51 (E): N 123.941 123.941 116.384 7.557 RESID 51 (E): HA 4.753 4.753 4.019 0.734 RESID 51 (E): H 8.739 8.739 8.323 0.416 RESID 52 (L): N 126.863 126.863 114.017 12.846 RESID 52 (L): HA 4.312 4.312 4.727 -0.415 RESID 52 (L): H 8.207 8.207 8.099 0.108 RESID 53 (A): N 128.679 128.679 118.074 10.605 RESID 53 (A): HA 4.259 4.259 4.856 -0.597 RESID 53 (A): H 8.494 8.494 8.245 0.249 RESID 54 (S): N 113.369 113.369 112.880 0.489 RESID 54 (S): HA 4.706 4.706 4.348 0.358 RESID 54 (S): H 8.893 8.893 8.542 0.351 RESID 55 (E): N 115.612 115.612 124.824 -9.212 RESID 55 (E): HA 3.776 3.776 4.385 -0.609 RESID 55 (E): H 8.296 8.296 8.528 -0.232 RESID 56 (A): N 125.675 125.675 124.281 1.394 RESID 56 (A): HA 4.223 4.223 4.277 -0.054 RESID 56 (A): H 8.185 8.185 8.471 -0.286 N HA C CA CB H RESID 3 (R): -0.329 -0.249 ----- ----- ----- -0.403 RESID 4 (M): -1.115 0.212 ----- ----- ----- 0.110 RESID 5 (Q): 2.053 0.141 ----- ----- ----- 1.184 RESID 6 (C): 11.568 -1.208 ----- ----- ----- 1.114 RESID 7 (S): 4.096 -0.256 ----- ----- ----- -0.596 RESID 8 (V): 7.107 -0.384 ----- ----- ----- 1.338 RESID 9 (C): 7.055 -0.011 ----- ----- ----- 1.650 RESID 10 (Q): -5.320 -0.093 ----- ----- ----- -0.370 RESID 11 (W): 1.094 -0.846 ----- ----- ----- 0.980 RESID 12 (I): -3.228 0.075 ----- ----- ----- -1.395 RESID 13 (Y): -4.362 0.043 ----- ----- ----- 0.120 RESID 14 (D): -0.663 -0.030 ----- ----- ----- 0.886 RESID 15 (P): ----- -0.036 ----- ----- ----- ----- RESID 16 (A): -0.459 -0.238 ----- ----- ----- 0.040 RESID 17 (K): 0.245 -0.315 ----- ----- ----- -0.429 RESID 18 (G): -4.808 ----- ----- ----- ----- -0.338 RESID 19 (E): 1.466 0.090 ----- ----- ----- 0.878 RESID 20 (P): ----- -0.214 ----- ----- ----- ----- RESID 21 (M): 8.161 -0.527 ----- ----- ----- 1.977 RESID 22 (Q): -2.820 -0.072 ----- ----- ----- -0.300 RESID 23 (D): -1.728 -0.330 ----- ----- ----- -0.795 RESID 24 (V): 2.039 -0.169 ----- ----- ----- 0.140 RESID 25 (A): 4.195 -0.127 ----- ----- ----- 0.097 RESID 26 (P): ----- -0.535 ----- ----- ----- ----- RESID 27 (G): -4.019 ----- ----- ----- ----- -0.356 RESID 28 (T): 1.951 -0.341 ----- ----- ----- -0.716 RESID 29 (P): ----- 0.103 ----- ----- ----- ----- RESID 30 (W): -3.009 -0.092 ----- ----- ----- 0.819 RESID 31 (S): -0.279 -0.204 ----- ----- ----- 0.448 RESID 32 (E): -1.614 0.038 ----- ----- ----- -0.222 RESID 33 (V): 2.784 -0.152 ----- ----- ----- -0.473 RESID 34 (P): ----- -0.116 ----- ----- ----- ----- RESID 35 (D): -1.799 -0.433 ----- ----- ----- 0.065 RESID 36 (N): -7.790 -0.028 ----- ----- ----- -0.796 RESID 37 (F): -0.269 -0.322 ----- ----- ----- -0.784 RESID 38 (L): -1.393 0.266 ----- ----- ----- 0.257 RESID 39 (C): 1.128 -0.039 ----- ----- ----- 0.457 RESID 40 (P): ----- -0.169 ----- ----- ----- ----- RESID 41 (E): 4.924 -0.003 ----- ----- ----- 0.165 RESID 42 (C): 3.232 -0.210 ----- ----- ----- 0.421 RESID 43 (S): -4.717 0.181 ----- ----- ----- -0.907 RESID 44 (L): ----- 0.442 ----- ----- ----- 0.097 RESID 45 (G): -3.819 ----- ----- ----- ----- -0.478 RESID 46 (K): -4.194 -0.116 ----- ----- ----- -0.179 RESID 47 (D): -3.287 -0.318 ----- ----- ----- 0.468 RESID 48 (V): -8.063 0.407 ----- ----- ----- 0.020 RESID 49 (F): 3.257 0.724 ----- ----- ----- -0.056 RESID 50 (E): -2.662 0.203 ----- ----- ----- 0.580 RESID 51 (E): 7.557 0.734 ----- ----- ----- 0.416 RESID 52 (L): 12.846 -0.415 ----- ----- ----- 0.108 RESID 53 (A): 10.605 -0.597 ----- ----- ----- 0.249 RESID 54 (S): 0.489 0.358 ----- ----- ----- 0.351 RESID 55 (E): -9.212 -0.609 ----- ----- ----- -0.232 RESID 56 (A): 1.394 -0.054 ----- ----- ----- -0.286 DATA CS_STAT_INFO N RMS: 4.950 ppm Count: 47 Average Difference: -0.389 +/- 4.988 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 57 Average Difference: 0.078 +/- 0.371 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 48 Average Difference: -0.111 +/- 0.689 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.813 -0.338 RESID 3 (R): N 117.071 117.071 116.709 0.362 RESID 3 (R): HA 4.625 4.625 5.077 -0.452 RESID 3 (R): H 8.107 8.107 8.428 -0.321 RESID 4 (M): N 117.614 117.614 116.283 1.331 RESID 4 (M): HA 5.110 5.110 5.085 0.025 RESID 4 (M): H 8.381 8.381 8.555 -0.174 RESID 5 (Q): N 122.654 122.654 117.113 5.541 RESID 5 (Q): HA 5.037 5.037 5.244 -0.207 RESID 5 (Q): H 9.675 9.675 8.324 1.351 RESID 6 (C): N 135.155 135.155 119.965 15.190 RESID 6 (C): HA 2.658 2.658 4.504 -1.846 RESID 6 (C): H 9.415 9.415 8.419 0.996 RESID 7 (S): N 125.596 125.596 121.689 3.907 RESID 7 (S): HA 4.167 4.167 4.443 -0.276 RESID 7 (S): H 8.147 8.147 8.793 -0.646 RESID 8 (V): N 128.046 128.046 120.686 7.360 RESID 8 (V): HA 3.867 3.867 4.244 -0.377 RESID 8 (V): H 9.074 9.074 8.179 0.895 RESID 9 (C): N 124.350 124.350 118.482 5.868 RESID 9 (C): HA 4.877 4.877 4.620 0.257 RESID 9 (C): H 9.443 9.443 8.313 1.130 RESID 10 (Q): N 115.176 115.176 120.565 -5.389 RESID 10 (Q): HA 3.992 3.992 4.120 -0.128 RESID 10 (Q): H 7.596 7.596 8.156 -0.560 RESID 11 (W): N 128.644 128.644 123.384 5.260 RESID 11 (W): HA 4.098 4.098 4.993 -0.895 RESID 11 (W): H 9.200 9.200 7.837 1.363 RESID 12 (I): N 125.601 125.601 129.853 -4.252 RESID 12 (I): HA 4.314 4.314 4.330 -0.016 RESID 12 (I): H 6.788 6.788 8.513 -1.725 RESID 13 (Y): N 126.171 126.171 130.505 -4.334 RESID 13 (Y): HA 3.877 3.877 3.971 -0.094 RESID 13 (Y): H 8.986 8.986 9.087 -0.101 RESID 14 (D): N 129.316 129.316 130.039 -0.723 RESID 14 (D): HA 4.835 4.835 4.998 -0.163 RESID 14 (D): H 8.569 8.569 8.002 0.567 RESID 15 (P): HA 3.972 3.972 4.087 -0.115 RESID 16 (A): N 117.037 117.037 119.241 -2.204 RESID 16 (A): HA 3.848 3.848 4.095 -0.247 RESID 16 (A): H 7.923 7.923 7.851 0.072 RESID 17 (K): N 115.236 115.236 114.429 0.807 RESID 17 (K): HA 4.254 4.254 4.505 -0.251 RESID 17 (K): H 7.635 7.635 7.952 -0.317 RESID 18 (G): N 105.765 105.765 109.716 -3.951 RESID 18 (G): H 7.865 7.865 8.159 -0.294 RESID 19 (E): N 122.724 122.724 120.729 1.995 RESID 19 (E): HA 5.079 5.079 5.022 0.057 RESID 19 (E): H 9.072 9.072 8.317 0.755 RESID 20 (P): HA 4.198 4.198 4.305 -0.107 RESID 21 (M): N 120.818 120.818 115.420 5.398 RESID 21 (M): HA 4.259 4.259 4.588 -0.329 RESID 21 (M): H 9.643 9.643 7.823 1.820 RESID 22 (Q): N 118.335 118.335 119.467 -1.132 RESID 22 (Q): HA 4.455 4.455 4.536 -0.081 RESID 22 (Q): H 7.656 7.656 8.270 -0.614 RESID 23 (D): N 115.262 115.262 116.303 -1.041 RESID 23 (D): HA 4.164 4.164 4.412 -0.248 RESID 23 (D): H 7.757 7.757 8.186 -0.429 RESID 24 (V): N 119.478 119.478 118.672 0.806 RESID 24 (V): HA 4.163 4.163 4.266 -0.103 RESID 24 (V): H 7.534 7.534 7.396 0.138 RESID 25 (A): N 132.445 132.445 128.483 3.962 RESID 25 (A): HA 4.400 4.400 4.569 -0.169 RESID 25 (A): H 8.565 8.565 8.381 0.184 RESID 26 (P): HA 3.664 3.664 4.248 -0.584 RESID 27 (G): N 106.448 106.448 111.144 -4.696 RESID 27 (G): H 8.200 8.200 8.503 -0.303 RESID 28 (T): N 118.305 118.305 115.504 2.801 RESID 28 (T): HA 4.355 4.355 4.704 -0.349 RESID 28 (T): H 7.251 7.251 8.020 -0.769 RESID 29 (P): HA 4.684 4.684 4.648 0.036 RESID 30 (W): N 123.786 123.786 127.767 -3.981 RESID 30 (W): HA 3.957 3.957 3.950 0.007 RESID 30 (W): H 9.563 9.563 8.895 0.668 RESID 31 (S): N 111.431 111.431 113.474 -2.043 RESID 31 (S): HA 3.859 3.859 4.007 -0.148 RESID 31 (S): H 8.443 8.443 7.981 0.462 RESID 32 (E): N 119.555 119.555 119.532 0.023 RESID 32 (E): HA 4.169 4.169 4.048 0.121 RESID 32 (E): H 7.594 7.594 7.798 -0.204 RESID 33 (V): N 125.616 125.616 122.111 3.505 RESID 33 (V): HA 3.537 3.537 3.643 -0.106 RESID 33 (V): H 7.063 7.063 7.241 -0.178 RESID 34 (P): HA 4.155 4.155 4.302 -0.147 RESID 35 (D): N 118.884 118.884 124.227 -5.343 RESID 35 (D): HA 4.053 4.053 4.036 0.017 RESID 35 (D): H 8.381 8.381 8.743 -0.362 RESID 36 (N): N 115.350 115.350 116.312 -0.962 RESID 36 (N): HA 4.554 4.554 4.471 0.083 RESID 36 (N): H 7.864 7.864 8.053 -0.189 RESID 37 (F): N 122.004 122.004 119.887 2.117 RESID 37 (F): HA 3.864 3.864 4.432 -0.568 RESID 37 (F): H 7.397 7.397 8.059 -0.662 RESID 38 (L): N 127.420 127.420 128.435 -1.015 RESID 38 (L): HA 4.724 4.724 4.487 0.237 RESID 38 (L): H 7.907 7.907 7.431 0.476 RESID 39 (C): N 125.807 125.807 124.251 1.556 RESID 39 (C): HA 4.054 4.054 4.244 -0.190 RESID 39 (C): H 9.568 9.568 9.007 0.561 RESID 40 (P): HA 3.879 3.879 4.185 -0.306 RESID 41 (E): N 120.864 120.864 117.535 3.329 RESID 41 (E): HA 4.324 4.324 4.358 -0.034 RESID 41 (E): H 8.422 8.422 8.010 0.412 RESID 42 (C): N 121.478 121.478 117.662 3.816 RESID 42 (C): HA 4.774 4.774 4.987 -0.213 RESID 42 (C): H 8.562 8.562 7.510 1.052 RESID 43 (S): N 114.585 114.585 117.839 -3.254 RESID 43 (S): HA 4.048 4.048 3.990 0.058 RESID 43 (S): H 7.905 7.905 8.571 -0.666 RESID 44 (L): HA 4.627 4.627 4.175 0.452 RESID 44 (L): H 7.920 7.920 7.885 0.035 RESID 45 (G): N 103.239 103.239 108.223 -4.984 RESID 45 (G): H 8.158 8.158 8.670 -0.512 RESID 46 (K): N 113.276 113.276 116.929 -3.653 RESID 46 (K): HA 4.114 4.114 4.231 -0.117 RESID 46 (K): H 8.269 8.269 8.396 -0.127 RESID 47 (D): N 115.186 115.186 116.040 -0.854 RESID 47 (D): HA 4.493 4.493 4.842 -0.349 RESID 47 (D): H 8.910 8.910 8.304 0.606 RESID 48 (V): N 110.836 110.836 116.558 -5.722 RESID 48 (V): HA 4.607 4.607 4.189 0.418 RESID 48 (V): H 7.756 7.756 7.778 -0.022 RESID 49 (F): N 124.366 124.366 121.479 2.887 RESID 49 (F): HA 4.869 4.869 4.094 0.775 RESID 49 (F): H 8.064 8.064 8.245 -0.181 RESID 50 (E): N 120.147 120.147 126.004 -5.857 RESID 50 (E): HA 4.619 4.619 4.539 0.080 RESID 50 (E): H 8.729 8.729 8.382 0.347 RESID 51 (E): N 123.941 123.941 120.288 3.653 RESID 51 (E): HA 4.753 4.753 4.582 0.171 RESID 51 (E): H 8.739 8.739 8.313 0.426 RESID 52 (L): N 126.863 126.863 117.220 9.643 RESID 52 (L): HA 4.312 4.312 4.972 -0.660 RESID 52 (L): H 8.207 8.207 8.186 0.021 RESID 53 (A): N 128.679 128.679 120.168 8.511 RESID 53 (A): HA 4.259 4.259 4.811 -0.552 RESID 53 (A): H 8.494 8.494 8.123 0.371 RESID 54 (S): N 113.369 113.369 113.756 -0.387 RESID 54 (S): HA 4.706 4.706 4.284 0.422 RESID 54 (S): H 8.893 8.893 8.628 0.265 RESID 55 (E): N 115.612 115.612 127.329 -11.717 RESID 55 (E): HA 3.776 3.776 4.378 -0.602 RESID 55 (E): H 8.296 8.296 8.716 -0.421 RESID 56 (A): N 125.675 125.675 129.577 -3.902 RESID 56 (A): HA 4.223 4.223 4.282 -0.059 RESID 56 (A): H 8.185 8.185 8.167 0.018 N HA C CA CB H RESID 3 (R): 0.362 -0.452 ----- ----- ----- -0.321 RESID 4 (M): 1.331 0.025 ----- ----- ----- -0.174 RESID 5 (Q): 5.541 -0.207 ----- ----- ----- 1.351 RESID 6 (C): 15.190 -1.846 ----- ----- ----- 0.996 RESID 7 (S): 3.907 -0.276 ----- ----- ----- -0.646 RESID 8 (V): 7.360 -0.377 ----- ----- ----- 0.895 RESID 9 (C): 5.868 0.257 ----- ----- ----- 1.130 RESID 10 (Q): -5.389 -0.128 ----- ----- ----- -0.560 RESID 11 (W): 5.260 -0.895 ----- ----- ----- 1.363 RESID 12 (I): -4.252 -0.016 ----- ----- ----- -1.725 RESID 13 (Y): -4.334 -0.094 ----- ----- ----- -0.101 RESID 14 (D): -0.723 -0.163 ----- ----- ----- 0.567 RESID 15 (P): ----- -0.115 ----- ----- ----- ----- RESID 16 (A): -2.204 -0.247 ----- ----- ----- 0.072 RESID 17 (K): 0.807 -0.251 ----- ----- ----- -0.317 RESID 18 (G): -3.951 ----- ----- ----- ----- -0.294 RESID 19 (E): 1.995 0.057 ----- ----- ----- 0.755 RESID 20 (P): ----- -0.107 ----- ----- ----- ----- RESID 21 (M): 5.398 -0.329 ----- ----- ----- 1.820 RESID 22 (Q): -1.132 -0.081 ----- ----- ----- -0.614 RESID 23 (D): -1.041 -0.248 ----- ----- ----- -0.429 RESID 24 (V): 0.806 -0.103 ----- ----- ----- 0.138 RESID 25 (A): 3.962 -0.169 ----- ----- ----- 0.184 RESID 26 (P): ----- -0.584 ----- ----- ----- ----- RESID 27 (G): -4.696 ----- ----- ----- ----- -0.303 RESID 28 (T): 2.801 -0.349 ----- ----- ----- -0.769 RESID 29 (P): ----- 0.036 ----- ----- ----- ----- RESID 30 (W): -3.981 0.007 ----- ----- ----- 0.668 RESID 31 (S): -2.043 -0.148 ----- ----- ----- 0.462 RESID 32 (E): 0.023 0.121 ----- ----- ----- -0.204 RESID 33 (V): 3.505 -0.106 ----- ----- ----- -0.178 RESID 34 (P): ----- -0.147 ----- ----- ----- ----- RESID 35 (D): -5.343 0.017 ----- ----- ----- -0.362 RESID 36 (N): -0.962 0.083 ----- ----- ----- -0.189 RESID 37 (F): 2.117 -0.568 ----- ----- ----- -0.662 RESID 38 (L): -1.015 0.237 ----- ----- ----- 0.476 RESID 39 (C): 1.556 -0.190 ----- ----- ----- 0.561 RESID 40 (P): ----- -0.306 ----- ----- ----- ----- RESID 41 (E): 3.329 -0.034 ----- ----- ----- 0.412 RESID 42 (C): 3.816 -0.213 ----- ----- ----- 1.052 RESID 43 (S): -3.254 0.058 ----- ----- ----- -0.666 RESID 44 (L): ----- 0.452 ----- ----- ----- 0.035 RESID 45 (G): -4.984 ----- ----- ----- ----- -0.512 RESID 46 (K): -3.653 -0.117 ----- ----- ----- -0.127 RESID 47 (D): -0.854 -0.349 ----- ----- ----- 0.606 RESID 48 (V): -5.722 0.418 ----- ----- ----- -0.022 RESID 49 (F): 2.887 0.775 ----- ----- ----- -0.181 RESID 50 (E): -5.857 0.080 ----- ----- ----- 0.347 RESID 51 (E): 3.653 0.171 ----- ----- ----- 0.426 RESID 52 (L): 9.643 -0.660 ----- ----- ----- 0.021 RESID 53 (A): 8.511 -0.552 ----- ----- ----- 0.371 RESID 54 (S): -0.387 0.422 ----- ----- ----- 0.265 RESID 55 (E): -11.717 -0.602 ----- ----- ----- -0.421 RESID 56 (A): -3.902 -0.059 ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 4.872 ppm Count: 47 Average Difference: -0.388 +/- 4.910 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 57 Average Difference: 0.113 +/- 0.407 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 48 Average Difference: -0.109 +/- 0.664 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.947 -0.472 RESID 3 (R): N 117.071 117.071 118.883 -1.812 RESID 3 (R): HA 4.625 4.625 5.033 -0.408 RESID 3 (R): H 8.107 8.107 8.357 -0.250 RESID 4 (M): N 117.614 117.614 120.675 -3.061 RESID 4 (M): HA 5.110 5.110 4.582 0.528 RESID 4 (M): H 8.381 8.381 8.378 0.003 RESID 5 (Q): N 122.654 122.654 117.561 5.093 RESID 5 (Q): HA 5.037 5.037 4.796 0.241 RESID 5 (Q): H 9.675 9.675 8.128 1.547 RESID 6 (C): N 135.155 135.155 123.055 12.100 RESID 6 (C): HA 2.658 2.658 3.956 -1.298 RESID 6 (C): H 9.415 9.415 8.176 1.239 RESID 7 (S): N 125.596 125.596 122.585 3.011 RESID 7 (S): HA 4.167 4.167 4.481 -0.314 RESID 7 (S): H 8.147 8.147 8.782 -0.635 RESID 8 (V): N 128.046 128.046 119.415 8.631 RESID 8 (V): HA 3.867 3.867 4.264 -0.397 RESID 8 (V): H 9.074 9.074 7.840 1.234 RESID 9 (C): N 124.350 124.350 117.289 7.061 RESID 9 (C): HA 4.877 4.877 4.866 0.011 RESID 9 (C): H 9.443 9.443 8.001 1.442 RESID 10 (Q): N 115.176 115.176 120.369 -5.193 RESID 10 (Q): HA 3.992 3.992 4.029 -0.037 RESID 10 (Q): H 7.596 7.596 8.029 -0.433 RESID 11 (W): N 128.644 128.644 125.286 3.358 RESID 11 (W): HA 4.098 4.098 4.899 -0.801 RESID 11 (W): H 9.200 9.200 7.664 1.536 RESID 12 (I): N 125.601 125.601 128.744 -3.143 RESID 12 (I): HA 4.314 4.314 4.593 -0.279 RESID 12 (I): H 6.788 6.788 8.320 -1.532 RESID 13 (Y): N 126.171 126.171 129.780 -3.609 RESID 13 (Y): HA 3.877 3.877 4.397 -0.520 RESID 13 (Y): H 8.986 8.986 8.221 0.765 RESID 14 (D): N 129.316 129.316 128.650 0.666 RESID 14 (D): HA 4.835 4.835 4.911 -0.076 RESID 14 (D): H 8.569 8.569 8.154 0.415 RESID 15 (P): HA 3.972 3.972 4.016 -0.044 RESID 16 (A): N 117.037 117.037 117.952 -0.915 RESID 16 (A): HA 3.848 3.848 4.207 -0.359 RESID 16 (A): H 7.923 7.923 8.263 -0.340 RESID 17 (K): N 115.236 115.236 115.051 0.185 RESID 17 (K): HA 4.254 4.254 4.550 -0.296 RESID 17 (K): H 7.635 7.635 8.152 -0.517 RESID 18 (G): N 105.765 105.765 111.115 -5.350 RESID 18 (G): H 7.865 7.865 8.061 -0.196 RESID 19 (E): N 122.724 122.724 120.525 2.199 RESID 19 (E): HA 5.079 5.079 4.957 0.122 RESID 19 (E): H 9.072 9.072 8.293 0.779 RESID 20 (P): HA 4.198 4.198 4.536 -0.338 RESID 21 (M): N 120.818 120.818 116.580 4.238 RESID 21 (M): HA 4.259 4.259 4.729 -0.470 RESID 21 (M): H 9.643 9.643 7.845 1.798 RESID 22 (Q): N 118.335 118.335 120.080 -1.745 RESID 22 (Q): HA 4.455 4.455 4.474 -0.019 RESID 22 (Q): H 7.656 7.656 7.811 -0.155 RESID 23 (D): N 115.262 115.262 116.853 -1.591 RESID 23 (D): HA 4.164 4.164 4.485 -0.321 RESID 23 (D): H 7.757 7.757 8.529 -0.772 RESID 24 (V): N 119.478 119.478 117.096 2.382 RESID 24 (V): HA 4.163 4.163 4.382 -0.219 RESID 24 (V): H 7.534 7.534 7.415 0.119 RESID 25 (A): N 132.445 132.445 128.272 4.173 RESID 25 (A): HA 4.400 4.400 4.570 -0.170 RESID 25 (A): H 8.565 8.565 8.353 0.212 RESID 26 (P): HA 3.664 3.664 4.296 -0.632 RESID 27 (G): N 106.448 106.448 109.650 -3.202 RESID 27 (G): H 8.200 8.200 8.482 -0.282 RESID 28 (T): N 118.305 118.305 115.486 2.819 RESID 28 (T): HA 4.355 4.355 4.618 -0.263 RESID 28 (T): H 7.251 7.251 7.860 -0.609 RESID 29 (P): HA 4.684 4.684 4.404 0.280 RESID 30 (W): N 123.786 123.786 127.493 -3.707 RESID 30 (W): HA 3.957 3.957 4.037 -0.080 RESID 30 (W): H 9.563 9.563 8.673 0.890 RESID 31 (S): N 111.431 111.431 112.663 -1.232 RESID 31 (S): HA 3.859 3.859 3.977 -0.118 RESID 31 (S): H 8.443 8.443 8.069 0.374 RESID 32 (E): N 119.555 119.555 121.467 -1.912 RESID 32 (E): HA 4.169 4.169 4.097 0.072 RESID 32 (E): H 7.594 7.594 7.885 -0.291 RESID 33 (V): N 125.616 125.616 121.691 3.925 RESID 33 (V): HA 3.537 3.537 3.665 -0.128 RESID 33 (V): H 7.063 7.063 7.423 -0.360 RESID 34 (P): HA 4.155 4.155 4.458 -0.303 RESID 35 (D): N 118.884 118.884 124.665 -5.781 RESID 35 (D): HA 4.053 4.053 3.976 0.077 RESID 35 (D): H 8.381 8.381 8.680 -0.299 RESID 36 (N): N 115.350 115.350 116.761 -1.411 RESID 36 (N): HA 4.554 4.554 4.481 0.073 RESID 36 (N): H 7.864 7.864 7.849 0.015 RESID 37 (F): N 122.004 122.004 119.658 2.346 RESID 37 (F): HA 3.864 3.864 4.182 -0.318 RESID 37 (F): H 7.397 7.397 8.229 -0.832 RESID 38 (L): N 127.420 127.420 123.533 3.887 RESID 38 (L): HA 4.724 4.724 4.479 0.245 RESID 38 (L): H 7.907 7.907 7.220 0.687 RESID 39 (C): N 125.807 125.807 122.855 2.952 RESID 39 (C): HA 4.054 4.054 4.334 -0.280 RESID 39 (C): H 9.568 9.568 8.802 0.766 RESID 40 (P): HA 3.879 3.879 4.238 -0.359 RESID 41 (E): N 120.864 120.864 119.094 1.770 RESID 41 (E): HA 4.324 4.324 4.250 0.074 RESID 41 (E): H 8.422 8.422 8.192 0.230 RESID 42 (C): N 121.478 121.478 117.541 3.937 RESID 42 (C): HA 4.774 4.774 4.916 -0.142 RESID 42 (C): H 8.562 8.562 7.845 0.717 RESID 43 (S): N 114.585 114.585 114.354 0.231 RESID 43 (S): HA 4.048 4.048 4.326 -0.278 RESID 43 (S): H 7.905 7.905 8.094 -0.189 RESID 44 (L): HA 4.627 4.627 4.577 0.050 RESID 44 (L): H 7.920 7.920 8.205 -0.285 RESID 45 (G): N 103.239 103.239 108.683 -5.444 RESID 45 (G): H 8.158 8.158 8.955 -0.797 RESID 46 (K): N 113.276 113.276 116.101 -2.825 RESID 46 (K): HA 4.114 4.114 4.246 -0.132 RESID 46 (K): H 8.269 8.269 8.270 -0.001 RESID 47 (D): N 115.186 115.186 117.770 -2.584 RESID 47 (D): HA 4.493 4.493 4.877 -0.384 RESID 47 (D): H 8.910 8.910 8.549 0.361 RESID 48 (V): N 110.836 110.836 117.198 -6.362 RESID 48 (V): HA 4.607 4.607 4.081 0.526 RESID 48 (V): H 7.756 7.756 7.461 0.295 RESID 49 (F): N 124.366 124.366 119.745 4.621 RESID 49 (F): HA 4.869 4.869 4.111 0.758 RESID 49 (F): H 8.064 8.064 8.434 -0.370 RESID 50 (E): N 120.147 120.147 122.822 -2.675 RESID 50 (E): HA 4.619 4.619 4.058 0.561 RESID 50 (E): H 8.729 8.729 8.530 0.199 RESID 51 (E): N 123.941 123.941 114.665 9.276 RESID 51 (E): HA 4.753 4.753 4.229 0.524 RESID 51 (E): H 8.739 8.739 8.397 0.342 RESID 52 (L): N 126.863 126.863 120.662 6.201 RESID 52 (L): HA 4.312 4.312 4.597 -0.285 RESID 52 (L): H 8.207 8.207 7.349 0.858 RESID 53 (A): N 128.679 128.679 123.844 4.835 RESID 53 (A): HA 4.259 4.259 5.380 -1.121 RESID 53 (A): H 8.494 8.494 7.928 0.566 RESID 54 (S): N 113.369 113.369 115.459 -2.090 RESID 54 (S): HA 4.706 4.706 4.053 0.653 RESID 54 (S): H 8.893 8.893 8.863 0.030 RESID 55 (E): N 115.612 115.612 122.090 -6.478 RESID 55 (E): HA 3.776 3.776 4.025 -0.249 RESID 55 (E): H 8.296 8.296 8.319 -0.023 RESID 56 (A): N 125.675 125.675 126.406 -0.731 RESID 56 (A): HA 4.223 4.223 4.454 -0.231 RESID 56 (A): H 8.185 8.185 8.168 0.017 N HA C CA CB H RESID 3 (R): -1.812 -0.408 ----- ----- ----- -0.250 RESID 4 (M): -3.061 0.528 ----- ----- ----- 0.003 RESID 5 (Q): 5.093 0.241 ----- ----- ----- 1.547 RESID 6 (C): 12.100 -1.298 ----- ----- ----- 1.239 RESID 7 (S): 3.011 -0.314 ----- ----- ----- -0.635 RESID 8 (V): 8.631 -0.397 ----- ----- ----- 1.234 RESID 9 (C): 7.061 0.011 ----- ----- ----- 1.442 RESID 10 (Q): -5.193 -0.037 ----- ----- ----- -0.433 RESID 11 (W): 3.358 -0.801 ----- ----- ----- 1.536 RESID 12 (I): -3.143 -0.279 ----- ----- ----- -1.532 RESID 13 (Y): -3.609 -0.520 ----- ----- ----- 0.765 RESID 14 (D): 0.666 -0.076 ----- ----- ----- 0.415 RESID 15 (P): ----- -0.044 ----- ----- ----- ----- RESID 16 (A): -0.915 -0.359 ----- ----- ----- -0.340 RESID 17 (K): 0.185 -0.296 ----- ----- ----- -0.517 RESID 18 (G): -5.350 ----- ----- ----- ----- -0.196 RESID 19 (E): 2.199 0.122 ----- ----- ----- 0.779 RESID 20 (P): ----- -0.338 ----- ----- ----- ----- RESID 21 (M): 4.238 -0.470 ----- ----- ----- 1.798 RESID 22 (Q): -1.745 -0.019 ----- ----- ----- -0.155 RESID 23 (D): -1.591 -0.321 ----- ----- ----- -0.772 RESID 24 (V): 2.382 -0.219 ----- ----- ----- 0.119 RESID 25 (A): 4.173 -0.170 ----- ----- ----- 0.212 RESID 26 (P): ----- -0.632 ----- ----- ----- ----- RESID 27 (G): -3.202 ----- ----- ----- ----- -0.282 RESID 28 (T): 2.819 -0.263 ----- ----- ----- -0.609 RESID 29 (P): ----- 0.280 ----- ----- ----- ----- RESID 30 (W): -3.707 -0.080 ----- ----- ----- 0.890 RESID 31 (S): -1.232 -0.118 ----- ----- ----- 0.374 RESID 32 (E): -1.912 0.072 ----- ----- ----- -0.291 RESID 33 (V): 3.925 -0.128 ----- ----- ----- -0.360 RESID 34 (P): ----- -0.303 ----- ----- ----- ----- RESID 35 (D): -5.781 0.077 ----- ----- ----- -0.299 RESID 36 (N): -1.411 0.073 ----- ----- ----- 0.015 RESID 37 (F): 2.346 -0.318 ----- ----- ----- -0.832 RESID 38 (L): 3.887 0.245 ----- ----- ----- 0.687 RESID 39 (C): 2.952 -0.280 ----- ----- ----- 0.766 RESID 40 (P): ----- -0.359 ----- ----- ----- ----- RESID 41 (E): 1.770 0.074 ----- ----- ----- 0.230 RESID 42 (C): 3.937 -0.142 ----- ----- ----- 0.717 RESID 43 (S): 0.231 -0.278 ----- ----- ----- -0.189 RESID 44 (L): ----- 0.050 ----- ----- ----- -0.285 RESID 45 (G): -5.444 ----- ----- ----- ----- -0.797 RESID 46 (K): -2.825 -0.132 ----- ----- ----- -0.001 RESID 47 (D): -2.584 -0.384 ----- ----- ----- 0.361 RESID 48 (V): -6.362 0.526 ----- ----- ----- 0.295 RESID 49 (F): 4.621 0.758 ----- ----- ----- -0.370 RESID 50 (E): -2.675 0.561 ----- ----- ----- 0.199 RESID 51 (E): 9.276 0.524 ----- ----- ----- 0.342 RESID 52 (L): 6.201 -0.285 ----- ----- ----- 0.858 RESID 53 (A): 4.835 -1.121 ----- ----- ----- 0.566 RESID 54 (S): -2.090 0.653 ----- ----- ----- 0.030 RESID 55 (E): -6.478 -0.249 ----- ----- ----- -0.023 RESID 56 (A): -0.731 -0.231 ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 4.388 ppm Count: 47 Average Difference: -0.575 +/- 4.397 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 57 Average Difference: 0.096 +/- 0.417 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 48 Average Difference: -0.172 +/- 0.707 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.728 -0.253 RESID 3 (R): N 117.071 117.071 121.530 -4.459 RESID 3 (R): HA 4.625 4.625 4.880 -0.255 RESID 3 (R): H 8.107 8.107 8.382 -0.275 RESID 4 (M): N 117.614 117.614 121.051 -3.437 RESID 4 (M): HA 5.110 5.110 4.692 0.418 RESID 4 (M): H 8.381 8.381 8.617 -0.236 RESID 5 (Q): N 122.654 122.654 119.437 3.217 RESID 5 (Q): HA 5.037 5.037 4.926 0.111 RESID 5 (Q): H 9.675 9.675 8.401 1.274 RESID 6 (C): N 135.155 135.155 120.866 14.289 RESID 6 (C): HA 2.658 2.658 4.220 -1.562 RESID 6 (C): H 9.415 9.415 8.682 0.733 RESID 7 (S): N 125.596 125.596 121.644 3.952 RESID 7 (S): HA 4.167 4.167 4.396 -0.229 RESID 7 (S): H 8.147 8.147 8.707 -0.560 RESID 8 (V): N 128.046 128.046 120.982 7.064 RESID 8 (V): HA 3.867 3.867 4.182 -0.315 RESID 8 (V): H 9.074 9.074 8.283 0.791 RESID 9 (C): N 124.350 124.350 118.613 5.737 RESID 9 (C): HA 4.877 4.877 4.570 0.307 RESID 9 (C): H 9.443 9.443 8.359 1.084 RESID 10 (Q): N 115.176 115.176 120.665 -5.489 RESID 10 (Q): HA 3.992 3.992 4.160 -0.168 RESID 10 (Q): H 7.596 7.596 8.216 -0.620 RESID 11 (W): N 128.644 128.644 122.492 6.152 RESID 11 (W): HA 4.098 4.098 4.893 -0.795 RESID 11 (W): H 9.200 9.200 7.804 1.396 RESID 12 (I): N 125.601 125.601 129.793 -4.192 RESID 12 (I): HA 4.314 4.314 4.182 0.132 RESID 12 (I): H 6.788 6.788 8.562 -1.774 RESID 13 (Y): N 126.171 126.171 130.767 -4.596 RESID 13 (Y): HA 3.877 3.877 3.921 -0.044 RESID 13 (Y): H 8.986 8.986 8.544 0.442 RESID 14 (D): N 129.316 129.316 127.397 1.919 RESID 14 (D): HA 4.835 4.835 4.558 0.277 RESID 14 (D): H 8.569 8.569 7.484 1.085 RESID 15 (P): HA 3.972 3.972 4.065 -0.093 RESID 16 (A): N 117.037 117.037 118.543 -1.506 RESID 16 (A): HA 3.848 3.848 4.088 -0.240 RESID 16 (A): H 7.923 7.923 7.891 0.032 RESID 17 (K): N 115.236 115.236 114.855 0.381 RESID 17 (K): HA 4.254 4.254 4.614 -0.360 RESID 17 (K): H 7.635 7.635 7.855 -0.220 RESID 18 (G): N 105.765 105.765 110.634 -4.869 RESID 18 (G): H 7.865 7.865 8.174 -0.309 RESID 19 (E): N 122.724 122.724 121.148 1.576 RESID 19 (E): HA 5.079 5.079 5.011 0.068 RESID 19 (E): H 9.072 9.072 8.325 0.747 RESID 20 (P): HA 4.198 4.198 4.361 -0.163 RESID 21 (M): N 120.818 120.818 115.853 4.965 RESID 21 (M): HA 4.259 4.259 4.612 -0.353 RESID 21 (M): H 9.643 9.643 7.817 1.826 RESID 22 (Q): N 118.335 118.335 119.437 -1.102 RESID 22 (Q): HA 4.455 4.455 4.547 -0.092 RESID 22 (Q): H 7.656 7.656 8.133 -0.477 RESID 23 (D): N 115.262 115.262 117.405 -2.143 RESID 23 (D): HA 4.164 4.164 4.438 -0.274 RESID 23 (D): H 7.757 7.757 8.183 -0.426 RESID 24 (V): N 119.478 119.478 118.493 0.985 RESID 24 (V): HA 4.163 4.163 4.267 -0.104 RESID 24 (V): H 7.534 7.534 7.447 0.087 RESID 25 (A): N 132.445 132.445 128.745 3.700 RESID 25 (A): HA 4.400 4.400 4.574 -0.174 RESID 25 (A): H 8.565 8.565 8.332 0.233 RESID 26 (P): HA 3.664 3.664 4.470 -0.806 RESID 27 (G): N 106.448 106.448 108.896 -2.448 RESID 27 (G): H 8.200 8.200 8.724 -0.524 RESID 28 (T): N 118.305 118.305 114.872 3.433 RESID 28 (T): HA 4.355 4.355 4.640 -0.285 RESID 28 (T): H 7.251 7.251 7.810 -0.559 RESID 29 (P): HA 4.684 4.684 4.688 -0.004 RESID 30 (W): N 123.786 123.786 126.180 -2.394 RESID 30 (W): HA 3.957 3.957 3.955 0.002 RESID 30 (W): H 9.563 9.563 8.765 0.798 RESID 31 (S): N 111.431 111.431 113.640 -2.209 RESID 31 (S): HA 3.859 3.859 4.147 -0.288 RESID 31 (S): H 8.443 8.443 7.895 0.548 RESID 32 (E): N 119.555 119.555 121.070 -1.515 RESID 32 (E): HA 4.169 4.169 4.126 0.043 RESID 32 (E): H 7.594 7.594 7.996 -0.402 RESID 33 (V): N 125.616 125.616 122.587 3.029 RESID 33 (V): HA 3.537 3.537 3.605 -0.068 RESID 33 (V): H 7.063 7.063 7.432 -0.369 RESID 34 (P): HA 4.155 4.155 4.330 -0.175 RESID 35 (D): N 118.884 118.884 115.794 3.090 RESID 35 (D): HA 4.053 4.053 4.389 -0.336 RESID 35 (D): H 8.381 8.381 8.373 0.007 RESID 36 (N): N 115.350 115.350 116.864 -1.514 RESID 36 (N): HA 4.554 4.554 4.758 -0.204 RESID 36 (N): H 7.864 7.864 7.966 -0.102 RESID 37 (F): N 122.004 122.004 120.597 1.407 RESID 37 (F): HA 3.864 3.864 4.743 -0.879 RESID 37 (F): H 7.397 7.397 7.463 -0.066 RESID 38 (L): N 127.420 127.420 126.949 0.471 RESID 38 (L): HA 4.724 4.724 4.566 0.158 RESID 38 (L): H 7.907 7.907 7.656 0.251 RESID 39 (C): N 125.807 125.807 123.515 2.292 RESID 39 (C): HA 4.054 4.054 4.363 -0.309 RESID 39 (C): H 9.568 9.568 9.015 0.553 RESID 40 (P): HA 3.879 3.879 4.204 -0.325 RESID 41 (E): N 120.864 120.864 117.673 3.191 RESID 41 (E): HA 4.324 4.324 4.355 -0.031 RESID 41 (E): H 8.422 8.422 7.999 0.423 RESID 42 (C): N 121.478 121.478 117.782 3.696 RESID 42 (C): HA 4.774 4.774 4.992 -0.218 RESID 42 (C): H 8.562 8.562 7.495 1.067 RESID 43 (S): N 114.585 114.585 118.231 -3.646 RESID 43 (S): HA 4.048 4.048 3.996 0.052 RESID 43 (S): H 7.905 7.905 8.678 -0.773 RESID 44 (L): HA 4.627 4.627 4.300 0.327 RESID 44 (L): H 7.920 7.920 8.079 -0.159 RESID 45 (G): N 103.239 103.239 111.205 -7.966 RESID 45 (G): H 8.158 8.158 8.727 -0.569 RESID 46 (K): N 113.276 113.276 117.981 -4.705 RESID 46 (K): HA 4.114 4.114 4.202 -0.088 RESID 46 (K): H 8.269 8.269 7.800 0.469 RESID 47 (D): N 115.186 115.186 117.285 -2.099 RESID 47 (D): HA 4.493 4.493 4.874 -0.381 RESID 47 (D): H 8.910 8.910 8.270 0.640 RESID 48 (V): N 110.836 110.836 118.591 -7.755 RESID 48 (V): HA 4.607 4.607 4.164 0.443 RESID 48 (V): H 7.756 7.756 7.779 -0.023 RESID 49 (F): N 124.366 124.366 120.575 3.791 RESID 49 (F): HA 4.869 4.869 4.074 0.795 RESID 49 (F): H 8.064 8.064 8.203 -0.139 RESID 50 (E): N 120.147 120.147 121.538 -1.391 RESID 50 (E): HA 4.619 4.619 4.099 0.520 RESID 50 (E): H 8.729 8.729 8.407 0.322 RESID 51 (E): N 123.941 123.941 115.838 8.103 RESID 51 (E): HA 4.753 4.753 4.259 0.494 RESID 51 (E): H 8.739 8.739 8.402 0.337 RESID 52 (L): N 126.863 126.863 121.469 5.394 RESID 52 (L): HA 4.312 4.312 4.611 -0.299 RESID 52 (L): H 8.207 8.207 7.883 0.324 RESID 53 (A): N 128.679 128.679 124.171 4.508 RESID 53 (A): HA 4.259 4.259 5.201 -0.942 RESID 53 (A): H 8.494 8.494 7.734 0.760 RESID 54 (S): N 113.369 113.369 114.444 -1.075 RESID 54 (S): HA 4.706 4.706 4.152 0.554 RESID 54 (S): H 8.893 8.893 8.820 0.073 RESID 55 (E): N 115.612 115.612 124.255 -8.643 RESID 55 (E): HA 3.776 3.776 4.250 -0.474 RESID 55 (E): H 8.296 8.296 8.515 -0.219 RESID 56 (A): N 125.675 125.675 129.073 -3.398 RESID 56 (A): HA 4.223 4.223 4.254 -0.031 RESID 56 (A): H 8.185 8.185 8.725 -0.540 N HA C CA CB H RESID 3 (R): -4.459 -0.255 ----- ----- ----- -0.275 RESID 4 (M): -3.437 0.418 ----- ----- ----- -0.236 RESID 5 (Q): 3.217 0.111 ----- ----- ----- 1.274 RESID 6 (C): 14.289 -1.562 ----- ----- ----- 0.733 RESID 7 (S): 3.952 -0.229 ----- ----- ----- -0.560 RESID 8 (V): 7.064 -0.315 ----- ----- ----- 0.791 RESID 9 (C): 5.737 0.307 ----- ----- ----- 1.084 RESID 10 (Q): -5.489 -0.168 ----- ----- ----- -0.620 RESID 11 (W): 6.152 -0.795 ----- ----- ----- 1.396 RESID 12 (I): -4.192 0.132 ----- ----- ----- -1.774 RESID 13 (Y): -4.596 -0.044 ----- ----- ----- 0.442 RESID 14 (D): 1.919 0.277 ----- ----- ----- 1.085 RESID 15 (P): ----- -0.093 ----- ----- ----- ----- RESID 16 (A): -1.506 -0.240 ----- ----- ----- 0.032 RESID 17 (K): 0.381 -0.360 ----- ----- ----- -0.220 RESID 18 (G): -4.869 ----- ----- ----- ----- -0.309 RESID 19 (E): 1.576 0.068 ----- ----- ----- 0.747 RESID 20 (P): ----- -0.163 ----- ----- ----- ----- RESID 21 (M): 4.965 -0.353 ----- ----- ----- 1.826 RESID 22 (Q): -1.102 -0.092 ----- ----- ----- -0.477 RESID 23 (D): -2.143 -0.274 ----- ----- ----- -0.426 RESID 24 (V): 0.985 -0.104 ----- ----- ----- 0.087 RESID 25 (A): 3.700 -0.174 ----- ----- ----- 0.233 RESID 26 (P): ----- -0.806 ----- ----- ----- ----- RESID 27 (G): -2.448 ----- ----- ----- ----- -0.524 RESID 28 (T): 3.433 -0.285 ----- ----- ----- -0.559 RESID 29 (P): ----- -0.004 ----- ----- ----- ----- RESID 30 (W): -2.394 0.002 ----- ----- ----- 0.798 RESID 31 (S): -2.209 -0.288 ----- ----- ----- 0.548 RESID 32 (E): -1.515 0.043 ----- ----- ----- -0.402 RESID 33 (V): 3.029 -0.068 ----- ----- ----- -0.369 RESID 34 (P): ----- -0.175 ----- ----- ----- ----- RESID 35 (D): 3.090 -0.336 ----- ----- ----- 0.007 RESID 36 (N): -1.514 -0.204 ----- ----- ----- -0.102 RESID 37 (F): 1.407 -0.879 ----- ----- ----- -0.066 RESID 38 (L): 0.471 0.158 ----- ----- ----- 0.251 RESID 39 (C): 2.292 -0.309 ----- ----- ----- 0.553 RESID 40 (P): ----- -0.325 ----- ----- ----- ----- RESID 41 (E): 3.191 -0.031 ----- ----- ----- 0.423 RESID 42 (C): 3.696 -0.218 ----- ----- ----- 1.067 RESID 43 (S): -3.646 0.052 ----- ----- ----- -0.773 RESID 44 (L): ----- 0.327 ----- ----- ----- -0.159 RESID 45 (G): -7.966 ----- ----- ----- ----- -0.569 RESID 46 (K): -4.705 -0.088 ----- ----- ----- 0.469 RESID 47 (D): -2.099 -0.381 ----- ----- ----- 0.640 RESID 48 (V): -7.755 0.443 ----- ----- ----- -0.023 RESID 49 (F): 3.791 0.795 ----- ----- ----- -0.139 RESID 50 (E): -1.391 0.520 ----- ----- ----- 0.322 RESID 51 (E): 8.103 0.494 ----- ----- ----- 0.337 RESID 52 (L): 5.394 -0.299 ----- ----- ----- 0.324 RESID 53 (A): 4.508 -0.942 ----- ----- ----- 0.760 RESID 54 (S): -1.075 0.554 ----- ----- ----- 0.073 RESID 55 (E): -8.643 -0.474 ----- ----- ----- -0.219 RESID 56 (A): -3.398 -0.031 ----- ----- ----- -0.540 DATA CS_STAT_INFO N RMS: 4.599 ppm Count: 47 Average Difference: -0.293 +/- 4.639 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 57 Average Difference: 0.093 +/- 0.422 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 48 Average Difference: -0.145 +/- 0.670 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.919 -0.444 RESID 3 (R): N 117.071 117.071 120.478 -3.407 RESID 3 (R): HA 4.625 4.625 4.966 -0.341 RESID 3 (R): H 8.107 8.107 8.328 -0.221 RESID 4 (M): N 117.614 117.614 121.656 -4.042 RESID 4 (M): HA 5.110 5.110 4.725 0.385 RESID 4 (M): H 8.381 8.381 8.283 0.098 RESID 5 (Q): N 122.654 122.654 121.829 0.825 RESID 5 (Q): HA 5.037 5.037 4.856 0.181 RESID 5 (Q): H 9.675 9.675 8.550 1.125 RESID 6 (C): N 135.155 135.155 124.061 11.094 RESID 6 (C): HA 2.658 2.658 4.091 -1.433 RESID 6 (C): H 9.415 9.415 8.172 1.243 RESID 7 (S): N 125.596 125.596 123.012 2.584 RESID 7 (S): HA 4.167 4.167 4.563 -0.396 RESID 7 (S): H 8.147 8.147 8.551 -0.404 RESID 8 (V): N 128.046 128.046 121.218 6.828 RESID 8 (V): HA 3.867 3.867 4.207 -0.340 RESID 8 (V): H 9.074 9.074 7.680 1.394 RESID 9 (C): N 124.350 124.350 117.965 6.385 RESID 9 (C): HA 4.877 4.877 4.657 0.220 RESID 9 (C): H 9.443 9.443 7.831 1.612 RESID 10 (Q): N 115.176 115.176 120.358 -5.182 RESID 10 (Q): HA 3.992 3.992 4.175 -0.183 RESID 10 (Q): H 7.596 7.596 7.786 -0.190 RESID 11 (W): N 128.644 128.644 125.116 3.528 RESID 11 (W): HA 4.098 4.098 4.970 -0.872 RESID 11 (W): H 9.200 9.200 8.309 0.891 RESID 12 (I): N 125.601 125.601 129.611 -4.010 RESID 12 (I): HA 4.314 4.314 4.344 -0.030 RESID 12 (I): H 6.788 6.788 8.524 -1.736 RESID 13 (Y): N 126.171 126.171 131.242 -5.071 RESID 13 (Y): HA 3.877 3.877 4.026 -0.149 RESID 13 (Y): H 8.986 8.986 9.229 -0.243 RESID 14 (D): N 129.316 129.316 127.847 1.469 RESID 14 (D): HA 4.835 4.835 4.800 0.035 RESID 14 (D): H 8.569 8.569 7.630 0.939 RESID 15 (P): HA 3.972 3.972 4.011 -0.039 RESID 16 (A): N 117.037 117.037 118.223 -1.186 RESID 16 (A): HA 3.848 3.848 4.159 -0.311 RESID 16 (A): H 7.923 7.923 8.325 -0.402 RESID 17 (K): N 115.236 115.236 114.628 0.608 RESID 17 (K): HA 4.254 4.254 4.526 -0.272 RESID 17 (K): H 7.635 7.635 7.931 -0.296 RESID 18 (G): N 105.765 105.765 111.367 -5.602 RESID 18 (G): H 7.865 7.865 8.802 -0.937 RESID 19 (E): N 122.724 122.724 121.126 1.598 RESID 19 (E): HA 5.079 5.079 4.920 0.159 RESID 19 (E): H 9.072 9.072 8.113 0.959 RESID 20 (P): HA 4.198 4.198 4.630 -0.432 RESID 21 (M): N 120.818 120.818 116.521 4.297 RESID 21 (M): HA 4.259 4.259 4.763 -0.504 RESID 21 (M): H 9.643 9.643 7.763 1.880 RESID 22 (Q): N 118.335 118.335 120.114 -1.779 RESID 22 (Q): HA 4.455 4.455 4.462 -0.007 RESID 22 (Q): H 7.656 7.656 7.934 -0.278 RESID 23 (D): N 115.262 115.262 116.801 -1.539 RESID 23 (D): HA 4.164 4.164 4.534 -0.370 RESID 23 (D): H 7.757 7.757 8.516 -0.759 RESID 24 (V): N 119.478 119.478 119.482 -0.004 RESID 24 (V): HA 4.163 4.163 4.255 -0.092 RESID 24 (V): H 7.534 7.534 7.735 -0.201 RESID 25 (A): N 132.445 132.445 129.409 3.036 RESID 25 (A): HA 4.400 4.400 4.611 -0.211 RESID 25 (A): H 8.565 8.565 8.147 0.418 RESID 26 (P): HA 3.664 3.664 4.200 -0.536 RESID 27 (G): N 106.448 106.448 107.822 -1.374 RESID 27 (G): H 8.200 8.200 8.668 -0.468 RESID 28 (T): N 118.305 118.305 116.249 2.056 RESID 28 (T): HA 4.355 4.355 4.666 -0.311 RESID 28 (T): H 7.251 7.251 7.950 -0.699 RESID 29 (P): HA 4.684 4.684 4.387 0.297 RESID 30 (W): N 123.786 123.786 125.880 -2.094 RESID 30 (W): HA 3.957 3.957 4.043 -0.086 RESID 30 (W): H 9.563 9.563 8.737 0.826 RESID 31 (S): N 111.431 111.431 112.802 -1.371 RESID 31 (S): HA 3.859 3.859 4.090 -0.231 RESID 31 (S): H 8.443 8.443 7.842 0.601 RESID 32 (E): N 119.555 119.555 119.846 -0.291 RESID 32 (E): HA 4.169 4.169 4.122 0.047 RESID 32 (E): H 7.594 7.594 7.830 -0.236 RESID 33 (V): N 125.616 125.616 122.225 3.391 RESID 33 (V): HA 3.537 3.537 3.651 -0.114 RESID 33 (V): H 7.063 7.063 7.525 -0.462 RESID 34 (P): HA 4.155 4.155 4.283 -0.128 RESID 35 (D): N 118.884 118.884 115.528 3.356 RESID 35 (D): HA 4.053 4.053 4.396 -0.343 RESID 35 (D): H 8.381 8.381 8.447 -0.066 RESID 36 (N): N 115.350 115.350 117.830 -2.480 RESID 36 (N): HA 4.554 4.554 4.737 -0.183 RESID 36 (N): H 7.864 7.864 8.017 -0.153 RESID 37 (F): N 122.004 122.004 120.325 1.679 RESID 37 (F): HA 3.864 3.864 4.830 -0.966 RESID 37 (F): H 7.397 7.397 7.403 -0.006 RESID 38 (L): N 127.420 127.420 124.911 2.509 RESID 38 (L): HA 4.724 4.724 4.668 0.056 RESID 38 (L): H 7.907 7.907 7.520 0.387 RESID 39 (C): N 125.807 125.807 122.331 3.476 RESID 39 (C): HA 4.054 4.054 4.407 -0.353 RESID 39 (C): H 9.568 9.568 8.962 0.606 RESID 40 (P): HA 3.879 3.879 4.200 -0.321 RESID 41 (E): N 120.864 120.864 116.431 4.433 RESID 41 (E): HA 4.324 4.324 4.427 -0.103 RESID 41 (E): H 8.422 8.422 8.489 -0.067 RESID 42 (C): N 121.478 121.478 116.712 4.766 RESID 42 (C): HA 4.774 4.774 4.555 0.219 RESID 42 (C): H 8.562 8.562 7.415 1.147 RESID 43 (S): N 114.585 114.585 116.349 -1.764 RESID 43 (S): HA 4.048 4.048 4.145 -0.097 RESID 43 (S): H 7.905 7.905 7.993 -0.088 RESID 44 (L): HA 4.627 4.627 4.649 -0.022 RESID 44 (L): H 7.920 7.920 8.040 -0.120 RESID 45 (G): N 103.239 103.239 106.337 -3.098 RESID 45 (G): H 8.158 8.158 8.636 -0.478 RESID 46 (K): N 113.276 113.276 117.965 -4.689 RESID 46 (K): HA 4.114 4.114 4.253 -0.139 RESID 46 (K): H 8.269 8.269 8.239 0.030 RESID 47 (D): N 115.186 115.186 118.219 -3.033 RESID 47 (D): HA 4.493 4.493 4.913 -0.420 RESID 47 (D): H 8.910 8.910 8.369 0.541 RESID 48 (V): N 110.836 110.836 118.348 -7.512 RESID 48 (V): HA 4.607 4.607 4.150 0.457 RESID 48 (V): H 7.756 7.756 7.893 -0.137 RESID 49 (F): N 124.366 124.366 121.277 3.089 RESID 49 (F): HA 4.869 4.869 4.077 0.792 RESID 49 (F): H 8.064 8.064 8.284 -0.220 RESID 50 (E): N 120.147 120.147 123.635 -3.488 RESID 50 (E): HA 4.619 4.619 4.054 0.565 RESID 50 (E): H 8.729 8.729 8.224 0.505 RESID 51 (E): N 123.941 123.941 115.586 8.355 RESID 51 (E): HA 4.753 4.753 4.128 0.625 RESID 51 (E): H 8.739 8.739 8.308 0.431 RESID 52 (L): N 126.863 126.863 122.322 4.541 RESID 52 (L): HA 4.312 4.312 4.511 -0.199 RESID 52 (L): H 8.207 8.207 7.797 0.410 RESID 53 (A): N 128.679 128.679 123.412 5.267 RESID 53 (A): HA 4.259 4.259 5.311 -1.052 RESID 53 (A): H 8.494 8.494 7.882 0.612 RESID 54 (S): N 113.369 113.369 113.732 -0.363 RESID 54 (S): HA 4.706 4.706 4.234 0.472 RESID 54 (S): H 8.893 8.893 8.660 0.233 RESID 55 (E): N 115.612 115.612 123.955 -8.343 RESID 55 (E): HA 3.776 3.776 4.265 -0.489 RESID 55 (E): H 8.296 8.296 8.553 -0.257 RESID 56 (A): N 125.675 125.675 128.013 -2.338 RESID 56 (A): HA 4.223 4.223 4.302 -0.079 RESID 56 (A): H 8.185 8.185 8.628 -0.443 N HA C CA CB H RESID 3 (R): -3.407 -0.341 ----- ----- ----- -0.221 RESID 4 (M): -4.042 0.385 ----- ----- ----- 0.098 RESID 5 (Q): 0.825 0.181 ----- ----- ----- 1.125 RESID 6 (C): 11.094 -1.433 ----- ----- ----- 1.243 RESID 7 (S): 2.584 -0.396 ----- ----- ----- -0.404 RESID 8 (V): 6.828 -0.340 ----- ----- ----- 1.394 RESID 9 (C): 6.385 0.220 ----- ----- ----- 1.612 RESID 10 (Q): -5.182 -0.183 ----- ----- ----- -0.190 RESID 11 (W): 3.528 -0.872 ----- ----- ----- 0.891 RESID 12 (I): -4.010 -0.030 ----- ----- ----- -1.736 RESID 13 (Y): -5.071 -0.149 ----- ----- ----- -0.243 RESID 14 (D): 1.469 0.035 ----- ----- ----- 0.939 RESID 15 (P): ----- -0.039 ----- ----- ----- ----- RESID 16 (A): -1.186 -0.311 ----- ----- ----- -0.402 RESID 17 (K): 0.608 -0.272 ----- ----- ----- -0.296 RESID 18 (G): -5.602 ----- ----- ----- ----- -0.937 RESID 19 (E): 1.598 0.159 ----- ----- ----- 0.959 RESID 20 (P): ----- -0.432 ----- ----- ----- ----- RESID 21 (M): 4.297 -0.504 ----- ----- ----- 1.880 RESID 22 (Q): -1.779 -0.007 ----- ----- ----- -0.278 RESID 23 (D): -1.539 -0.370 ----- ----- ----- -0.759 RESID 24 (V): -0.004 -0.092 ----- ----- ----- -0.201 RESID 25 (A): 3.036 -0.211 ----- ----- ----- 0.418 RESID 26 (P): ----- -0.536 ----- ----- ----- ----- RESID 27 (G): -1.374 ----- ----- ----- ----- -0.468 RESID 28 (T): 2.056 -0.311 ----- ----- ----- -0.699 RESID 29 (P): ----- 0.297 ----- ----- ----- ----- RESID 30 (W): -2.094 -0.086 ----- ----- ----- 0.826 RESID 31 (S): -1.371 -0.231 ----- ----- ----- 0.601 RESID 32 (E): -0.291 0.047 ----- ----- ----- -0.236 RESID 33 (V): 3.391 -0.114 ----- ----- ----- -0.462 RESID 34 (P): ----- -0.128 ----- ----- ----- ----- RESID 35 (D): 3.356 -0.343 ----- ----- ----- -0.066 RESID 36 (N): -2.480 -0.183 ----- ----- ----- -0.153 RESID 37 (F): 1.679 -0.966 ----- ----- ----- -0.006 RESID 38 (L): 2.509 0.056 ----- ----- ----- 0.387 RESID 39 (C): 3.476 -0.353 ----- ----- ----- 0.606 RESID 40 (P): ----- -0.321 ----- ----- ----- ----- RESID 41 (E): 4.433 -0.103 ----- ----- ----- -0.067 RESID 42 (C): 4.766 0.219 ----- ----- ----- 1.147 RESID 43 (S): -1.764 -0.097 ----- ----- ----- -0.088 RESID 44 (L): ----- -0.022 ----- ----- ----- -0.120 RESID 45 (G): -3.098 ----- ----- ----- ----- -0.478 RESID 46 (K): -4.689 -0.139 ----- ----- ----- 0.030 RESID 47 (D): -3.033 -0.420 ----- ----- ----- 0.541 RESID 48 (V): -7.512 0.457 ----- ----- ----- -0.137 RESID 49 (F): 3.089 0.792 ----- ----- ----- -0.220 RESID 50 (E): -3.488 0.565 ----- ----- ----- 0.505 RESID 51 (E): 8.355 0.625 ----- ----- ----- 0.431 RESID 52 (L): 4.541 -0.199 ----- ----- ----- 0.410 RESID 53 (A): 5.267 -1.052 ----- ----- ----- 0.612 RESID 54 (S): -0.363 0.472 ----- ----- ----- 0.233 RESID 55 (E): -8.343 -0.489 ----- ----- ----- -0.257 RESID 56 (A): -2.338 -0.079 ----- ----- ----- -0.443 DATA CS_STAT_INFO N RMS: 4.173 ppm Count: 47 Average Difference: -0.321 +/- 4.205 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 57 Average Difference: 0.109 +/- 0.432 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 48 Average Difference: -0.152 +/- 0.707 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.714 -0.239 RESID 3 (R): N 117.071 117.071 120.982 -3.911 RESID 3 (R): HA 4.625 4.625 5.147 -0.522 RESID 3 (R): H 8.107 8.107 8.395 -0.288 RESID 4 (M): N 117.614 117.614 121.907 -4.293 RESID 4 (M): HA 5.110 5.110 4.760 0.350 RESID 4 (M): H 8.381 8.381 8.181 0.200 RESID 5 (Q): N 122.654 122.654 117.329 5.325 RESID 5 (Q): HA 5.037 5.037 5.551 -0.514 RESID 5 (Q): H 9.675 9.675 8.414 1.261 RESID 6 (C): N 135.155 135.155 118.336 16.819 RESID 6 (C): HA 2.658 2.658 4.415 -1.757 RESID 6 (C): H 9.415 9.415 8.658 0.757 RESID 7 (S): N 125.596 125.596 121.483 4.113 RESID 7 (S): HA 4.167 4.167 4.413 -0.246 RESID 7 (S): H 8.147 8.147 8.860 -0.713 RESID 8 (V): N 128.046 128.046 120.227 7.819 RESID 8 (V): HA 3.867 3.867 4.165 -0.298 RESID 8 (V): H 9.074 9.074 8.261 0.813 RESID 9 (C): N 124.350 124.350 117.548 6.802 RESID 9 (C): HA 4.877 4.877 4.765 0.112 RESID 9 (C): H 9.443 9.443 8.394 1.049 RESID 10 (Q): N 115.176 115.176 119.216 -4.040 RESID 10 (Q): HA 3.992 3.992 4.115 -0.123 RESID 10 (Q): H 7.596 7.596 8.292 -0.696 RESID 11 (W): N 128.644 128.644 121.615 7.029 RESID 11 (W): HA 4.098 4.098 4.890 -0.792 RESID 11 (W): H 9.200 9.200 7.771 1.429 RESID 12 (I): N 125.601 125.601 128.152 -2.551 RESID 12 (I): HA 4.314 4.314 4.404 -0.090 RESID 12 (I): H 6.788 6.788 8.339 -1.551 RESID 13 (Y): N 126.171 126.171 129.834 -3.663 RESID 13 (Y): HA 3.877 3.877 4.066 -0.189 RESID 13 (Y): H 8.986 8.986 8.900 0.086 RESID 14 (D): N 129.316 129.316 129.380 -0.064 RESID 14 (D): HA 4.835 4.835 4.905 -0.070 RESID 14 (D): H 8.569 8.569 8.001 0.568 RESID 15 (P): HA 3.972 3.972 4.120 -0.148 RESID 16 (A): N 117.037 117.037 117.394 -0.357 RESID 16 (A): HA 3.848 3.848 4.116 -0.268 RESID 16 (A): H 7.923 7.923 8.432 -0.509 RESID 17 (K): N 115.236 115.236 114.434 0.802 RESID 17 (K): HA 4.254 4.254 4.595 -0.341 RESID 17 (K): H 7.635 7.635 8.113 -0.478 RESID 18 (G): N 105.765 105.765 109.912 -4.147 RESID 18 (G): H 7.865 7.865 8.229 -0.364 RESID 19 (E): N 122.724 122.724 122.293 0.431 RESID 19 (E): HA 5.079 5.079 4.986 0.093 RESID 19 (E): H 9.072 9.072 8.356 0.716 RESID 20 (P): HA 4.198 4.198 4.510 -0.312 RESID 21 (M): N 120.818 120.818 115.098 5.720 RESID 21 (M): HA 4.259 4.259 4.174 0.085 RESID 21 (M): H 9.643 9.643 8.577 1.066 RESID 22 (Q): N 118.335 118.335 118.083 0.252 RESID 22 (Q): HA 4.455 4.455 4.440 0.015 RESID 22 (Q): H 7.656 7.656 8.200 -0.544 RESID 23 (D): N 115.262 115.262 117.201 -1.939 RESID 23 (D): HA 4.164 4.164 4.457 -0.293 RESID 23 (D): H 7.757 7.757 8.424 -0.667 RESID 24 (V): N 119.478 119.478 118.476 1.002 RESID 24 (V): HA 4.163 4.163 4.271 -0.108 RESID 24 (V): H 7.534 7.534 7.669 -0.135 RESID 25 (A): N 132.445 132.445 128.835 3.610 RESID 25 (A): HA 4.400 4.400 4.694 -0.294 RESID 25 (A): H 8.565 8.565 8.325 0.240 RESID 26 (P): HA 3.664 3.664 4.224 -0.560 RESID 27 (G): N 106.448 106.448 110.231 -3.783 RESID 27 (G): H 8.200 8.200 8.799 -0.599 RESID 28 (T): N 118.305 118.305 114.708 3.597 RESID 28 (T): HA 4.355 4.355 4.669 -0.314 RESID 28 (T): H 7.251 7.251 7.743 -0.492 RESID 29 (P): HA 4.684 4.684 4.685 -0.001 RESID 30 (W): N 123.786 123.786 126.204 -2.418 RESID 30 (W): HA 3.957 3.957 4.045 -0.088 RESID 30 (W): H 9.563 9.563 8.723 0.840 RESID 31 (S): N 111.431 111.431 111.074 0.357 RESID 31 (S): HA 3.859 3.859 4.131 -0.272 RESID 31 (S): H 8.443 8.443 8.104 0.339 RESID 32 (E): N 119.555 119.555 121.053 -1.498 RESID 32 (E): HA 4.169 4.169 4.161 0.008 RESID 32 (E): H 7.594 7.594 7.951 -0.357 RESID 33 (V): N 125.616 125.616 123.014 2.602 RESID 33 (V): HA 3.537 3.537 3.637 -0.100 RESID 33 (V): H 7.063 7.063 7.366 -0.303 RESID 34 (P): HA 4.155 4.155 4.280 -0.125 RESID 35 (D): N 118.884 118.884 124.891 -6.007 RESID 35 (D): HA 4.053 4.053 4.166 -0.113 RESID 35 (D): H 8.381 8.381 8.487 -0.106 RESID 36 (N): N 115.350 115.350 120.917 -5.567 RESID 36 (N): HA 4.554 4.554 4.499 0.055 RESID 36 (N): H 7.864 7.864 8.086 -0.222 RESID 37 (F): N 122.004 122.004 122.827 -0.823 RESID 37 (F): HA 3.864 3.864 4.093 -0.229 RESID 37 (F): H 7.397 7.397 7.612 -0.215 RESID 38 (L): N 127.420 127.420 127.100 0.320 RESID 38 (L): HA 4.724 4.724 4.497 0.227 RESID 38 (L): H 7.907 7.907 7.572 0.335 RESID 39 (C): N 125.807 125.807 123.483 2.324 RESID 39 (C): HA 4.054 4.054 4.371 -0.317 RESID 39 (C): H 9.568 9.568 8.881 0.687 RESID 40 (P): HA 3.879 3.879 4.233 -0.354 RESID 41 (E): N 120.864 120.864 117.672 3.192 RESID 41 (E): HA 4.324 4.324 4.358 -0.034 RESID 41 (E): H 8.422 8.422 8.084 0.338 RESID 42 (C): N 121.478 121.478 118.315 3.163 RESID 42 (C): HA 4.774 4.774 4.960 -0.186 RESID 42 (C): H 8.562 8.562 7.418 1.144 RESID 43 (S): N 114.585 114.585 115.047 -0.462 RESID 43 (S): HA 4.048 4.048 4.089 -0.041 RESID 43 (S): H 7.905 7.905 8.106 -0.201 RESID 44 (L): HA 4.627 4.627 4.656 -0.029 RESID 44 (L): H 7.920 7.920 8.068 -0.148 RESID 45 (G): N 103.239 103.239 106.131 -2.892 RESID 45 (G): H 8.158 8.158 8.682 -0.524 RESID 46 (K): N 113.276 113.276 117.266 -3.990 RESID 46 (K): HA 4.114 4.114 4.357 -0.243 RESID 46 (K): H 8.269 8.269 8.282 -0.013 RESID 47 (D): N 115.186 115.186 118.276 -3.090 RESID 47 (D): HA 4.493 4.493 4.798 -0.305 RESID 47 (D): H 8.910 8.910 8.374 0.536 RESID 48 (V): N 110.836 110.836 117.932 -7.096 RESID 48 (V): HA 4.607 4.607 4.164 0.443 RESID 48 (V): H 7.756 7.756 7.690 0.066 RESID 49 (F): N 124.366 124.366 121.812 2.554 RESID 49 (F): HA 4.869 4.869 4.083 0.786 RESID 49 (F): H 8.064 8.064 8.176 -0.112 RESID 50 (E): N 120.147 120.147 124.779 -4.632 RESID 50 (E): HA 4.619 4.619 4.371 0.248 RESID 50 (E): H 8.729 8.729 7.852 0.877 RESID 51 (E): N 123.941 123.941 117.747 6.194 RESID 51 (E): HA 4.753 4.753 3.979 0.774 RESID 51 (E): H 8.739 8.739 8.322 0.417 RESID 52 (L): N 126.863 126.863 113.574 13.289 RESID 52 (L): HA 4.312 4.312 4.610 -0.298 RESID 52 (L): H 8.207 8.207 8.332 -0.125 RESID 53 (A): N 128.679 128.679 120.035 8.644 RESID 53 (A): HA 4.259 4.259 5.289 -1.030 RESID 53 (A): H 8.494 8.494 7.987 0.507 RESID 54 (S): N 113.369 113.369 113.451 -0.082 RESID 54 (S): HA 4.706 4.706 4.238 0.468 RESID 54 (S): H 8.893 8.893 8.556 0.337 RESID 55 (E): N 115.612 115.612 123.211 -7.599 RESID 55 (E): HA 3.776 3.776 4.544 -0.768 RESID 55 (E): H 8.296 8.296 8.457 -0.161 RESID 56 (A): N 125.675 125.675 127.147 -1.472 RESID 56 (A): HA 4.223 4.223 4.521 -0.298 RESID 56 (A): H 8.185 8.185 8.331 -0.146 N HA C CA CB H RESID 3 (R): -3.911 -0.522 ----- ----- ----- -0.288 RESID 4 (M): -4.293 0.350 ----- ----- ----- 0.200 RESID 5 (Q): 5.325 -0.514 ----- ----- ----- 1.261 RESID 6 (C): 16.819 -1.757 ----- ----- ----- 0.757 RESID 7 (S): 4.113 -0.246 ----- ----- ----- -0.713 RESID 8 (V): 7.819 -0.298 ----- ----- ----- 0.813 RESID 9 (C): 6.802 0.112 ----- ----- ----- 1.049 RESID 10 (Q): -4.040 -0.123 ----- ----- ----- -0.696 RESID 11 (W): 7.029 -0.792 ----- ----- ----- 1.429 RESID 12 (I): -2.551 -0.090 ----- ----- ----- -1.551 RESID 13 (Y): -3.663 -0.189 ----- ----- ----- 0.086 RESID 14 (D): -0.064 -0.070 ----- ----- ----- 0.568 RESID 15 (P): ----- -0.148 ----- ----- ----- ----- RESID 16 (A): -0.357 -0.268 ----- ----- ----- -0.509 RESID 17 (K): 0.802 -0.341 ----- ----- ----- -0.478 RESID 18 (G): -4.147 ----- ----- ----- ----- -0.364 RESID 19 (E): 0.431 0.093 ----- ----- ----- 0.716 RESID 20 (P): ----- -0.312 ----- ----- ----- ----- RESID 21 (M): 5.720 0.085 ----- ----- ----- 1.066 RESID 22 (Q): 0.252 0.015 ----- ----- ----- -0.544 RESID 23 (D): -1.939 -0.293 ----- ----- ----- -0.667 RESID 24 (V): 1.002 -0.108 ----- ----- ----- -0.135 RESID 25 (A): 3.610 -0.294 ----- ----- ----- 0.240 RESID 26 (P): ----- -0.560 ----- ----- ----- ----- RESID 27 (G): -3.783 ----- ----- ----- ----- -0.599 RESID 28 (T): 3.597 -0.314 ----- ----- ----- -0.492 RESID 29 (P): ----- -0.001 ----- ----- ----- ----- RESID 30 (W): -2.418 -0.088 ----- ----- ----- 0.840 RESID 31 (S): 0.357 -0.272 ----- ----- ----- 0.339 RESID 32 (E): -1.498 0.008 ----- ----- ----- -0.357 RESID 33 (V): 2.602 -0.100 ----- ----- ----- -0.303 RESID 34 (P): ----- -0.125 ----- ----- ----- ----- RESID 35 (D): -6.007 -0.113 ----- ----- ----- -0.106 RESID 36 (N): -5.567 0.055 ----- ----- ----- -0.222 RESID 37 (F): -0.823 -0.229 ----- ----- ----- -0.215 RESID 38 (L): 0.320 0.227 ----- ----- ----- 0.335 RESID 39 (C): 2.324 -0.317 ----- ----- ----- 0.687 RESID 40 (P): ----- -0.354 ----- ----- ----- ----- RESID 41 (E): 3.192 -0.034 ----- ----- ----- 0.338 RESID 42 (C): 3.163 -0.186 ----- ----- ----- 1.144 RESID 43 (S): -0.462 -0.041 ----- ----- ----- -0.201 RESID 44 (L): ----- -0.029 ----- ----- ----- -0.148 RESID 45 (G): -2.892 ----- ----- ----- ----- -0.524 RESID 46 (K): -3.990 -0.243 ----- ----- ----- -0.013 RESID 47 (D): -3.090 -0.305 ----- ----- ----- 0.536 RESID 48 (V): -7.096 0.443 ----- ----- ----- 0.066 RESID 49 (F): 2.554 0.786 ----- ----- ----- -0.112 RESID 50 (E): -4.632 0.248 ----- ----- ----- 0.877 RESID 51 (E): 6.194 0.774 ----- ----- ----- 0.417 RESID 52 (L): 13.289 -0.298 ----- ----- ----- -0.125 RESID 53 (A): 8.644 -1.030 ----- ----- ----- 0.507 RESID 54 (S): -0.082 0.468 ----- ----- ----- 0.337 RESID 55 (E): -7.599 -0.768 ----- ----- ----- -0.161 RESID 56 (A): -1.472 -0.298 ----- ----- ----- -0.146 DATA CS_STAT_INFO N RMS: 5.098 ppm Count: 47 Average Difference: -0.629 +/- 5.113 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 57 Average Difference: 0.117 +/- 0.430 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 48 Average Difference: -0.103 +/- 0.622 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.475 4.475 4.740 -0.265 RESID 3 (R): N 117.071 117.071 119.585 -2.514 RESID 3 (R): HA 4.625 4.625 5.108 -0.483 RESID 3 (R): H 8.107 8.107 8.234 -0.127 RESID 4 (M): N 117.614 117.614 120.269 -2.655 RESID 4 (M): HA 5.110 5.110 4.720 0.390 RESID 4 (M): H 8.381 8.381 8.246 0.135 RESID 5 (Q): N 122.654 122.654 118.626 4.028 RESID 5 (Q): HA 5.037 5.037 5.548 -0.511 RESID 5 (Q): H 9.675 9.675 8.219 1.456 RESID 6 (C): N 135.155 135.155 119.284 15.871 RESID 6 (C): HA 2.658 2.658 4.570 -1.912 RESID 6 (C): H 9.415 9.415 8.404 1.011 RESID 7 (S): N 125.596 125.596 118.861 6.735 RESID 7 (S): HA 4.167 4.167 4.505 -0.338 RESID 7 (S): H 8.147 8.147 8.463 -0.316 RESID 8 (V): N 128.046 128.046 122.250 5.796 RESID 8 (V): HA 3.867 3.867 4.208 -0.342 RESID 8 (V): H 9.074 9.074 7.856 1.218 RESID 9 (C): N 124.350 124.350 119.827 4.523 RESID 9 (C): HA 4.877 4.877 4.603 0.274 RESID 9 (C): H 9.443 9.443 8.373 1.070 RESID 10 (Q): N 115.176 115.176 119.484 -4.308 RESID 10 (Q): HA 3.992 3.992 4.133 -0.141 RESID 10 (Q): H 7.596 7.596 8.358 -0.762 RESID 11 (W): N 128.644 128.644 121.330 7.314 RESID 11 (W): HA 4.098 4.098 4.894 -0.796 RESID 11 (W): H 9.200 9.200 7.745 1.455 RESID 12 (I): N 125.601 125.601 127.756 -2.155 RESID 12 (I): HA 4.314 4.314 4.313 0.001 RESID 12 (I): H 6.788 6.788 8.153 -1.365 RESID 13 (Y): N 126.171 126.171 130.119 -3.948 RESID 13 (Y): HA 3.877 3.877 3.899 -0.022 RESID 13 (Y): H 8.986 8.986 8.765 0.221 RESID 14 (D): N 129.316 129.316 129.213 0.103 RESID 14 (D): HA 4.835 4.835 4.848 -0.013 RESID 14 (D): H 8.569 8.569 7.792 0.777 RESID 15 (P): HA 3.972 3.972 4.136 -0.164 RESID 16 (A): N 117.037 117.037 118.676 -1.639 RESID 16 (A): HA 3.848 3.848 4.166 -0.318 RESID 16 (A): H 7.923 7.923 8.332 -0.409 RESID 17 (K): N 115.236 115.236 114.346 0.890 RESID 17 (K): HA 4.254 4.254 4.631 -0.377 RESID 17 (K): H 7.635 7.635 8.035 -0.400 RESID 18 (G): N 105.765 105.765 109.383 -3.618 RESID 18 (G): H 7.865 7.865 7.924 -0.059 RESID 19 (E): N 122.724 122.724 120.845 1.879 RESID 19 (E): HA 5.079 5.079 5.002 0.077 RESID 19 (E): H 9.072 9.072 8.408 0.664 RESID 20 (P): HA 4.198 4.198 4.330 -0.132 RESID 21 (M): N 120.818 120.818 115.584 5.234 RESID 21 (M): HA 4.259 4.259 4.628 -0.369 RESID 21 (M): H 9.643 9.643 7.852 1.791 RESID 22 (Q): N 118.335 118.335 119.445 -1.110 RESID 22 (Q): HA 4.455 4.455 4.520 -0.065 RESID 22 (Q): H 7.656 7.656 8.282 -0.626 RESID 23 (D): N 115.262 115.262 115.705 -0.443 RESID 23 (D): HA 4.164 4.164 4.425 -0.261 RESID 23 (D): H 7.757 7.757 7.961 -0.204 RESID 24 (V): N 119.478 119.478 116.692 2.786 RESID 24 (V): HA 4.163 4.163 4.348 -0.185 RESID 24 (V): H 7.534 7.534 7.453 0.081 RESID 25 (A): N 132.445 132.445 128.638 3.807 RESID 25 (A): HA 4.400 4.400 4.840 -0.440 RESID 25 (A): H 8.565 8.565 8.398 0.167 RESID 26 (P): HA 3.664 3.664 4.210 -0.546 RESID 27 (G): N 106.448 106.448 108.221 -1.773 RESID 27 (G): H 8.200 8.200 8.688 -0.488 RESID 28 (T): N 118.305 118.305 115.650 2.655 RESID 28 (T): HA 4.355 4.355 4.611 -0.256 RESID 28 (T): H 7.251 7.251 7.785 -0.534 RESID 29 (P): HA 4.684 4.684 4.613 0.071 RESID 30 (W): N 123.786 123.786 127.655 -3.869 RESID 30 (W): HA 3.957 3.957 3.992 -0.035 RESID 30 (W): H 9.563 9.563 8.902 0.661 RESID 31 (S): N 111.431 111.431 114.960 -3.529 RESID 31 (S): HA 3.859 3.859 3.977 -0.118 RESID 31 (S): H 8.443 8.443 8.058 0.385 RESID 32 (E): N 119.555 119.555 120.612 -1.057 RESID 32 (E): HA 4.169 4.169 4.091 0.078 RESID 32 (E): H 7.594 7.594 8.051 -0.457 RESID 33 (V): N 125.616 125.616 122.134 3.482 RESID 33 (V): HA 3.537 3.537 3.684 -0.147 RESID 33 (V): H 7.063 7.063 7.731 -0.668 RESID 34 (P): HA 4.155 4.155 4.273 -0.118 RESID 35 (D): N 118.884 118.884 125.662 -6.778 RESID 35 (D): HA 4.053 4.053 4.259 -0.206 RESID 35 (D): H 8.381 8.381 8.451 -0.070 RESID 36 (N): N 115.350 115.350 121.979 -6.629 RESID 36 (N): HA 4.554 4.554 4.543 0.011 RESID 36 (N): H 7.864 7.864 8.224 -0.360 RESID 37 (F): N 122.004 122.004 123.239 -1.235 RESID 37 (F): HA 3.864 3.864 4.238 -0.374 RESID 37 (F): H 7.397 7.397 7.649 -0.252 RESID 38 (L): N 127.420 127.420 128.514 -1.094 RESID 38 (L): HA 4.724 4.724 4.484 0.240 RESID 38 (L): H 7.907 7.907 7.265 0.642 RESID 39 (C): N 125.807 125.807 123.646 2.161 RESID 39 (C): HA 4.054 4.054 4.422 -0.368 RESID 39 (C): H 9.568 9.568 9.158 0.410 RESID 40 (P): HA 3.879 3.879 4.222 -0.343 RESID 41 (E): N 120.864 120.864 117.058 3.806 RESID 41 (E): HA 4.324 4.324 4.356 -0.032 RESID 41 (E): H 8.422 8.422 8.171 0.251 RESID 42 (C): N 121.478 121.478 116.995 4.483 RESID 42 (C): HA 4.774 4.774 5.000 -0.226 RESID 42 (C): H 8.562 8.562 7.864 0.698 RESID 43 (S): N 114.585 114.585 118.391 -3.806 RESID 43 (S): HA 4.048 4.048 4.048 -0.000 RESID 43 (S): H 7.905 7.905 8.602 -0.697 RESID 44 (L): HA 4.627 4.627 4.110 0.517 RESID 44 (L): H 7.920 7.920 8.159 -0.239 RESID 45 (G): N 103.239 103.239 109.512 -6.273 RESID 45 (G): H 8.158 8.158 9.009 -0.851 RESID 46 (K): N 113.276 113.276 115.146 -1.870 RESID 46 (K): HA 4.114 4.114 4.594 -0.480 RESID 46 (K): H 8.269 8.269 8.015 0.254 RESID 47 (D): N 115.186 115.186 119.149 -3.963 RESID 47 (D): HA 4.493 4.493 4.632 -0.139 RESID 47 (D): H 8.910 8.910 8.595 0.315 RESID 48 (V): N 110.836 110.836 118.315 -7.479 RESID 48 (V): HA 4.607 4.607 4.127 0.480 RESID 48 (V): H 7.756 7.756 7.767 -0.011 RESID 49 (F): N 124.366 124.366 118.360 6.006 RESID 49 (F): HA 4.869 4.869 4.916 -0.047 RESID 49 (F): H 8.064 8.064 7.617 0.447 RESID 50 (E): N 120.147 120.147 121.874 -1.727 RESID 50 (E): HA 4.619 4.619 4.151 0.468 RESID 50 (E): H 8.729 8.729 8.341 0.388 RESID 51 (E): N 123.941 123.941 115.397 8.544 RESID 51 (E): HA 4.753 4.753 4.269 0.484 RESID 51 (E): H 8.739 8.739 8.419 0.320 RESID 52 (L): N 126.863 126.863 121.825 5.038 RESID 52 (L): HA 4.312 4.312 4.548 -0.236 RESID 52 (L): H 8.207 8.207 7.880 0.327 RESID 53 (A): N 128.679 128.679 123.258 5.421 RESID 53 (A): HA 4.259 4.259 5.182 -0.923 RESID 53 (A): H 8.494 8.494 7.580 0.914 RESID 54 (S): N 113.369 113.369 116.885 -3.516 RESID 54 (S): HA 4.706 4.706 4.101 0.606 RESID 54 (S): H 8.893 8.893 8.958 -0.065 RESID 55 (E): N 115.612 115.612 120.585 -4.973 RESID 55 (E): HA 3.776 3.776 4.065 -0.289 RESID 55 (E): H 8.296 8.296 8.471 -0.175 RESID 56 (A): N 125.675 125.675 126.842 -1.167 RESID 56 (A): HA 4.223 4.223 4.756 -0.533 RESID 56 (A): H 8.185 8.185 8.410 -0.225 N HA C CA CB H RESID 3 (R): -2.514 -0.483 ----- ----- ----- -0.127 RESID 4 (M): -2.655 0.390 ----- ----- ----- 0.135 RESID 5 (Q): 4.028 -0.511 ----- ----- ----- 1.456 RESID 6 (C): 15.871 -1.912 ----- ----- ----- 1.011 RESID 7 (S): 6.735 -0.338 ----- ----- ----- -0.316 RESID 8 (V): 5.796 -0.342 ----- ----- ----- 1.218 RESID 9 (C): 4.523 0.274 ----- ----- ----- 1.070 RESID 10 (Q): -4.308 -0.141 ----- ----- ----- -0.762 RESID 11 (W): 7.314 -0.796 ----- ----- ----- 1.455 RESID 12 (I): -2.155 0.001 ----- ----- ----- -1.365 RESID 13 (Y): -3.948 -0.022 ----- ----- ----- 0.221 RESID 14 (D): 0.103 -0.013 ----- ----- ----- 0.777 RESID 15 (P): ----- -0.164 ----- ----- ----- ----- RESID 16 (A): -1.639 -0.318 ----- ----- ----- -0.409 RESID 17 (K): 0.890 -0.377 ----- ----- ----- -0.400 RESID 18 (G): -3.618 ----- ----- ----- ----- -0.059 RESID 19 (E): 1.879 0.077 ----- ----- ----- 0.664 RESID 20 (P): ----- -0.132 ----- ----- ----- ----- RESID 21 (M): 5.234 -0.369 ----- ----- ----- 1.791 RESID 22 (Q): -1.110 -0.065 ----- ----- ----- -0.626 RESID 23 (D): -0.443 -0.261 ----- ----- ----- -0.204 RESID 24 (V): 2.786 -0.185 ----- ----- ----- 0.081 RESID 25 (A): 3.807 -0.440 ----- ----- ----- 0.167 RESID 26 (P): ----- -0.546 ----- ----- ----- ----- RESID 27 (G): -1.773 ----- ----- ----- ----- -0.488 RESID 28 (T): 2.655 -0.256 ----- ----- ----- -0.534 RESID 29 (P): ----- 0.071 ----- ----- ----- ----- RESID 30 (W): -3.869 -0.035 ----- ----- ----- 0.661 RESID 31 (S): -3.529 -0.118 ----- ----- ----- 0.385 RESID 32 (E): -1.057 0.078 ----- ----- ----- -0.457 RESID 33 (V): 3.482 -0.147 ----- ----- ----- -0.668 RESID 34 (P): ----- -0.118 ----- ----- ----- ----- RESID 35 (D): -6.778 -0.206 ----- ----- ----- -0.070 RESID 36 (N): -6.629 0.011 ----- ----- ----- -0.360 RESID 37 (F): -1.235 -0.374 ----- ----- ----- -0.252 RESID 38 (L): -1.094 0.240 ----- ----- ----- 0.642 RESID 39 (C): 2.161 -0.368 ----- ----- ----- 0.410 RESID 40 (P): ----- -0.343 ----- ----- ----- ----- RESID 41 (E): 3.806 -0.032 ----- ----- ----- 0.251 RESID 42 (C): 4.483 -0.226 ----- ----- ----- 0.698 RESID 43 (S): -3.806 -0.000 ----- ----- ----- -0.697 RESID 44 (L): ----- 0.517 ----- ----- ----- -0.239 RESID 45 (G): -6.273 ----- ----- ----- ----- -0.851 RESID 46 (K): -1.870 -0.480 ----- ----- ----- 0.254 RESID 47 (D): -3.963 -0.139 ----- ----- ----- 0.315 RESID 48 (V): -7.479 0.480 ----- ----- ----- -0.011 RESID 49 (F): 6.006 -0.047 ----- ----- ----- 0.447 RESID 50 (E): -1.727 0.468 ----- ----- ----- 0.388 RESID 51 (E): 8.544 0.484 ----- ----- ----- 0.320 RESID 52 (L): 5.038 -0.236 ----- ----- ----- 0.327 RESID 53 (A): 5.421 -0.923 ----- ----- ----- 0.914 RESID 54 (S): -3.516 0.606 ----- ----- ----- -0.065 RESID 55 (E): -4.973 -0.289 ----- ----- ----- -0.175 RESID 56 (A): -1.167 -0.533 ----- ----- ----- -0.225 DATA CS_STAT_INFO N RMS: 4.752 ppm Count: 47 Average Difference: -0.371 +/- 4.789 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 57 Average Difference: 0.116 +/- 0.437 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 48 Average Difference: -0.140 +/- 0.663 ppm