For BMRB entry 25691: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 106.744 2.511 RESID 3 (G): N 108.760 108.760 107.316 1.444 RESID 4 (Q): N 119.481 119.481 119.238 0.243 RESID 4 (Q): HA 4.396 4.396 4.610 -0.214 RESID 5 (V): N 121.615 121.615 122.704 -1.089 RESID 5 (V): HA 4.125 4.125 4.096 0.029 RESID 6 (D): N 125.372 125.372 123.915 1.457 RESID 7 (C): N 123.728 123.728 122.861 0.867 RESID 7 (C): HA 5.026 5.026 4.252 0.774 RESID 8 (G): N 111.717 111.717 111.629 0.088 RESID 9 (E): N 119.502 119.502 119.861 -0.359 RESID 9 (E): HA 4.041 4.041 4.129 -0.088 RESID 10 (F): N 116.513 116.513 118.285 -1.772 RESID 10 (F): HA 4.782 4.782 4.264 0.518 RESID 11 (Q): N 118.042 118.042 115.334 2.708 RESID 11 (Q): HA 3.963 3.963 4.093 -0.130 RESID 12 (D): N 120.313 120.313 113.316 6.997 RESID 12 (D): HA 4.503 4.503 4.530 -0.027 RESID 13 (T): N 118.013 118.013 113.866 4.147 RESID 13 (T): HA 4.090 4.090 3.460 0.630 RESID 14 (K): N 119.942 119.942 121.244 -1.302 RESID 14 (K): HA 4.161 4.161 4.454 -0.293 RESID 15 (V): N 120.212 120.212 121.758 -1.546 RESID 15 (V): HA 3.888 3.888 4.069 -0.181 RESID 16 (Y): N 126.887 126.887 121.903 4.984 RESID 16 (Y): HA 4.683 4.683 5.183 -0.500 RESID 17 (C): N 120.474 120.474 120.203 0.271 RESID 17 (C): HA 4.948 4.948 4.726 0.222 RESID 18 (T): N 113.766 113.766 110.842 2.924 RESID 18 (T): HA 4.656 4.656 4.524 0.132 RESID 19 (R): N 116.621 116.621 121.246 -4.625 RESID 19 (R): HA 4.314 4.314 4.379 -0.065 RESID 20 (E): N 121.887 121.887 119.532 2.355 RESID 20 (E): HA 4.111 4.111 4.588 -0.477 RESID 21 (S): N 118.596 118.596 116.364 2.232 RESID 21 (S): HA 3.858 3.858 4.560 -0.702 RESID 22 (N): N 122.807 122.807 124.208 -1.401 RESID 22 (N): HA 5.019 5.019 5.195 -0.176 RESID 24 (H): N 121.461 121.461 119.480 1.981 RESID 24 (H): HA 4.129 4.129 5.247 -1.118 RESID 25 (C): N 122.306 122.306 125.836 -3.530 RESID 25 (C): HA 5.096 5.096 5.201 -0.105 RESID 26 (G): N 116.561 116.561 114.824 1.737 RESID 27 (S): N 116.705 116.705 116.861 -0.156 RESID 27 (S): HA 3.999 3.999 4.246 -0.247 RESID 28 (D): N 121.184 121.184 119.065 2.119 RESID 28 (D): HA 4.477 4.477 4.590 -0.113 RESID 29 (G): N 109.717 109.717 107.065 2.652 RESID 30 (Q): N 119.919 119.919 120.846 -0.927 RESID 30 (Q): HA 4.294 4.294 4.288 0.006 RESID 31 (T): N 120.852 120.852 116.210 4.642 RESID 31 (T): HA 4.612 4.612 5.039 -0.427 RESID 32 (Y): N 129.107 129.107 125.120 3.987 RESID 32 (Y): HA 4.485 4.485 4.724 -0.239 RESID 33 (G): N 109.097 109.097 110.612 -1.515 RESID 34 (N): N 109.942 109.942 113.601 -3.659 RESID 34 (N): HA 5.064 5.064 5.052 0.012 RESID 35 (K): N 119.128 119.128 119.585 -0.457 RESID 35 (K): HA 3.029 3.029 3.973 -0.944 RESID 36 (C): N 119.799 119.799 117.687 2.112 RESID 36 (C): HA 2.569 2.569 4.151 -1.582 RESID 37 (A): N 122.356 122.356 121.887 0.469 RESID 37 (A): HA 3.879 3.879 4.130 -0.251 RESID 38 (F): N 119.315 119.315 117.666 1.649 RESID 38 (F): HA 3.588 3.588 3.675 -0.087 RESID 39 (C): N 117.511 117.511 119.252 -1.741 RESID 39 (C): HA 3.986 3.986 3.680 0.306 RESID 40 (K): N 119.465 119.465 119.531 -0.066 RESID 40 (K): HA 3.854 3.854 3.964 -0.110 RESID 41 (A): N 123.083 123.083 120.822 2.261 RESID 41 (A): HA 4.052 4.052 4.077 -0.025 RESID 42 (I): N 120.832 120.832 119.077 1.755 RESID 42 (I): HA 3.210 3.210 3.411 -0.201 RESID 43 (V): N 121.341 121.341 119.250 2.091 RESID 43 (V): HA 3.690 3.690 3.499 0.191 RESID 44 (K): N 122.202 122.202 119.570 2.632 RESID 44 (K): HA 4.074 4.074 4.073 0.001 RESID 45 (S): N 111.517 111.517 112.711 -1.194 RESID 45 (S): HA 4.475 4.475 4.658 -0.183 RESID 46 (G): N 112.139 112.139 109.446 2.693 RESID 47 (G): N 105.513 105.513 106.982 -1.469 RESID 48 (K): N 118.918 118.918 120.401 -1.483 RESID 48 (K): HA 4.147 4.147 4.233 -0.086 RESID 49 (I): N 118.074 118.074 121.127 -3.053 RESID 49 (I): HA 3.963 3.963 3.949 0.014 RESID 50 (S): N 118.567 118.567 118.269 0.298 RESID 50 (S): HA 4.677 4.677 4.824 -0.147 RESID 51 (L): N 121.924 121.924 122.000 -0.076 RESID 51 (L): HA 4.336 4.336 4.485 -0.149 RESID 52 (K): N 131.859 131.859 124.660 7.199 RESID 52 (K): HA 4.315 4.315 4.334 -0.019 RESID 53 (H): N 107.367 107.367 117.484 -10.117 RESID 53 (H): HA 4.880 4.880 4.904 -0.024 RESID 55 (G): N 114.104 114.104 113.257 0.847 RESID 56 (K): N 113.793 113.793 118.175 -4.382 RESID 56 (K): HA 3.978 3.978 4.329 -0.351 N HA C CA CB H RESID 3 (G): 1.444 ----- ----- ----- ----- ----- RESID 4 (Q): 0.243 -0.214 ----- ----- ----- ----- RESID 5 (V): -1.089 0.029 ----- ----- ----- ----- RESID 6 (D): 1.457 ----- ----- ----- ----- ----- RESID 7 (C): 0.867 0.774 ----- ----- ----- ----- RESID 8 (G): 0.088 ----- ----- ----- ----- ----- RESID 9 (E): -0.359 -0.088 ----- ----- ----- ----- RESID 10 (F): -1.772 0.518 ----- ----- ----- ----- RESID 11 (Q): 2.708 -0.130 ----- ----- ----- ----- RESID 12 (D): 6.997 -0.027 ----- ----- ----- ----- RESID 13 (T): 4.147 0.630 ----- ----- ----- ----- RESID 14 (K): -1.302 -0.293 ----- ----- ----- ----- RESID 15 (V): -1.546 -0.181 ----- ----- ----- ----- RESID 16 (Y): 4.984 -0.500 ----- ----- ----- ----- RESID 17 (C): 0.271 0.222 ----- ----- ----- ----- RESID 18 (T): 2.924 0.132 ----- ----- ----- ----- RESID 19 (R): -4.625 -0.065 ----- ----- ----- ----- RESID 20 (E): 2.355 -0.477 ----- ----- ----- ----- RESID 21 (S): 2.232 -0.702 ----- ----- ----- ----- RESID 22 (N): -1.401 -0.176 ----- ----- ----- ----- RESID 24 (H): 1.981 -1.118 ----- ----- ----- ----- RESID 25 (C): -3.530 -0.105 ----- ----- ----- ----- RESID 26 (G): 1.737 ----- ----- ----- ----- ----- RESID 27 (S): -0.156 -0.247 ----- ----- ----- ----- RESID 28 (D): 2.119 -0.113 ----- ----- ----- ----- RESID 29 (G): 2.652 ----- ----- ----- ----- ----- RESID 30 (Q): -0.927 0.006 ----- ----- ----- ----- RESID 31 (T): 4.642 -0.427 ----- ----- ----- ----- RESID 32 (Y): 3.987 -0.239 ----- ----- ----- ----- RESID 33 (G): -1.515 ----- ----- ----- ----- ----- RESID 34 (N): -3.659 0.012 ----- ----- ----- ----- RESID 35 (K): -0.457 -0.944 ----- ----- ----- ----- RESID 36 (C): 2.112 -1.582 ----- ----- ----- ----- RESID 37 (A): 0.469 -0.251 ----- ----- ----- ----- RESID 38 (F): 1.649 -0.087 ----- ----- ----- ----- RESID 39 (C): -1.741 0.306 ----- ----- ----- ----- RESID 40 (K): -0.066 -0.110 ----- ----- ----- ----- RESID 41 (A): 2.261 -0.025 ----- ----- ----- ----- RESID 42 (I): 1.755 -0.201 ----- ----- ----- ----- RESID 43 (V): 2.091 0.191 ----- ----- ----- ----- RESID 44 (K): 2.632 0.001 ----- ----- ----- ----- RESID 45 (S): -1.194 -0.183 ----- ----- ----- ----- RESID 46 (G): 2.693 ----- ----- ----- ----- ----- RESID 47 (G): -1.469 ----- ----- ----- ----- ----- RESID 48 (K): -1.483 -0.086 ----- ----- ----- ----- RESID 49 (I): -3.053 0.014 ----- ----- ----- ----- RESID 50 (S): 0.298 -0.147 ----- ----- ----- ----- RESID 51 (L): -0.076 -0.149 ----- ----- ----- ----- RESID 52 (K): 7.199 -0.019 ----- ----- ----- ----- RESID 53 (H): -10.117 -0.024 ----- ----- ----- ----- RESID 55 (G): 0.847 ----- ----- ----- ----- ----- RESID 56 (K): -4.382 -0.351 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 53 Average Difference: -0.536 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 52 Average Difference: 0.051 +/- 0.438 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 113.153 -3.898 RESID 3 (G): N 108.760 108.760 113.169 -4.409 RESID 4 (Q): N 119.481 119.481 122.528 -3.047 RESID 4 (Q): HA 4.396 4.396 4.344 0.052 RESID 5 (V): N 121.615 121.615 120.879 0.736 RESID 5 (V): HA 4.125 4.125 3.983 0.142 RESID 6 (D): N 125.372 125.372 127.761 -2.389 RESID 7 (C): N 123.728 123.728 118.811 4.917 RESID 7 (C): HA 5.026 5.026 4.254 0.772 RESID 8 (G): N 111.717 111.717 109.734 1.983 RESID 9 (E): N 119.502 119.502 119.831 -0.329 RESID 9 (E): HA 4.041 4.041 4.199 -0.158 RESID 10 (F): N 116.513 116.513 114.062 2.451 RESID 10 (F): HA 4.782 4.782 4.078 0.704 RESID 11 (Q): N 118.042 118.042 114.827 3.215 RESID 11 (Q): HA 3.963 3.963 4.373 -0.410 RESID 12 (D): N 120.313 120.313 120.582 -0.269 RESID 12 (D): HA 4.503 4.503 4.631 -0.128 RESID 13 (T): N 118.013 118.013 113.637 4.376 RESID 13 (T): HA 4.090 4.090 4.296 -0.206 RESID 14 (K): N 119.942 119.942 121.958 -2.016 RESID 14 (K): HA 4.161 4.161 4.105 0.056 RESID 15 (V): N 120.212 120.212 121.148 -0.936 RESID 15 (V): HA 3.888 3.888 3.808 0.080 RESID 16 (Y): N 126.887 126.887 125.354 1.533 RESID 16 (Y): HA 4.683 4.683 4.402 0.281 RESID 17 (C): N 120.474 120.474 114.790 5.684 RESID 17 (C): HA 4.948 4.948 4.793 0.155 RESID 18 (T): N 113.766 113.766 112.240 1.526 RESID 18 (T): HA 4.656 4.656 4.647 0.009 RESID 19 (R): N 116.621 116.621 118.197 -1.576 RESID 19 (R): HA 4.314 4.314 4.270 0.044 RESID 20 (E): N 121.887 121.887 121.321 0.566 RESID 20 (E): HA 4.111 4.111 4.415 -0.304 RESID 21 (S): N 118.596 118.596 116.886 1.710 RESID 21 (S): HA 3.858 3.858 4.519 -0.661 RESID 22 (N): N 122.807 122.807 121.790 1.017 RESID 22 (N): HA 5.019 5.019 4.918 0.101 RESID 24 (H): N 121.461 121.461 119.839 1.622 RESID 24 (H): HA 4.129 4.129 4.981 -0.852 RESID 25 (C): N 122.306 122.306 124.562 -2.256 RESID 25 (C): HA 5.096 5.096 4.863 0.233 RESID 26 (G): N 116.561 116.561 115.801 0.760 RESID 27 (S): N 116.705 116.705 118.310 -1.605 RESID 27 (S): HA 3.999 3.999 4.220 -0.221 RESID 28 (D): N 121.184 121.184 119.405 1.779 RESID 28 (D): HA 4.477 4.477 4.587 -0.110 RESID 29 (G): N 109.717 109.717 107.777 1.940 RESID 30 (Q): N 119.919 119.919 121.493 -1.574 RESID 30 (Q): HA 4.294 4.294 4.203 0.091 RESID 31 (T): N 120.852 120.852 119.578 1.274 RESID 31 (T): HA 4.612 4.612 5.220 -0.608 RESID 32 (Y): N 129.107 129.107 126.030 3.077 RESID 32 (Y): HA 4.485 4.485 4.782 -0.297 RESID 33 (G): N 109.097 109.097 109.753 -0.656 RESID 34 (N): N 109.942 109.942 113.096 -3.154 RESID 34 (N): HA 5.064 5.064 4.874 0.190 RESID 35 (K): N 119.128 119.128 119.964 -0.836 RESID 35 (K): HA 3.029 3.029 4.019 -0.990 RESID 36 (C): N 119.799 119.799 118.346 1.453 RESID 36 (C): HA 2.569 2.569 4.256 -1.687 RESID 37 (A): N 122.356 122.356 122.599 -0.243 RESID 37 (A): HA 3.879 3.879 4.064 -0.185 RESID 38 (F): N 119.315 119.315 118.761 0.554 RESID 38 (F): HA 3.588 3.588 3.744 -0.156 RESID 39 (C): N 117.511 117.511 118.640 -1.129 RESID 39 (C): HA 3.986 3.986 4.037 -0.051 RESID 40 (K): N 119.465 119.465 118.784 0.681 RESID 40 (K): HA 3.854 3.854 4.093 -0.239 RESID 41 (A): N 123.083 123.083 120.248 2.835 RESID 41 (A): HA 4.052 4.052 4.141 -0.089 RESID 42 (I): N 120.832 120.832 120.182 0.650 RESID 42 (I): HA 3.210 3.210 3.302 -0.092 RESID 43 (V): N 121.341 121.341 118.483 2.858 RESID 43 (V): HA 3.690 3.690 3.593 0.097 RESID 44 (K): N 122.202 122.202 116.146 6.056 RESID 44 (K): HA 4.074 4.074 4.096 -0.022 RESID 45 (S): N 111.517 111.517 112.623 -1.106 RESID 45 (S): HA 4.475 4.475 4.313 0.162 RESID 46 (G): N 112.139 112.139 106.354 5.785 RESID 47 (G): N 105.513 105.513 108.666 -3.153 RESID 48 (K): N 118.918 118.918 119.170 -0.252 RESID 48 (K): HA 4.147 4.147 4.026 0.121 RESID 49 (I): N 118.074 118.074 117.887 0.187 RESID 49 (I): HA 3.963 3.963 4.108 -0.145 RESID 50 (S): N 118.567 118.567 120.998 -2.431 RESID 50 (S): HA 4.677 4.677 5.010 -0.333 RESID 51 (L): N 121.924 121.924 122.354 -0.430 RESID 51 (L): HA 4.336 4.336 4.698 -0.362 RESID 52 (K): N 131.859 131.859 126.062 5.797 RESID 52 (K): HA 4.315 4.315 4.379 -0.064 RESID 53 (H): N 107.367 107.367 117.316 -9.949 RESID 53 (H): HA 4.880 4.880 4.865 0.015 RESID 55 (G): N 114.104 114.104 111.422 2.682 RESID 56 (K): N 113.793 113.793 119.145 -5.352 RESID 56 (K): HA 3.978 3.978 4.152 -0.174 N HA C CA CB H RESID 3 (G): -4.409 ----- ----- ----- ----- ----- RESID 4 (Q): -3.047 0.052 ----- ----- ----- ----- RESID 5 (V): 0.736 0.142 ----- ----- ----- ----- RESID 6 (D): -2.389 ----- ----- ----- ----- ----- RESID 7 (C): 4.917 0.772 ----- ----- ----- ----- RESID 8 (G): 1.983 ----- ----- ----- ----- ----- RESID 9 (E): -0.329 -0.158 ----- ----- ----- ----- RESID 10 (F): 2.451 0.704 ----- ----- ----- ----- RESID 11 (Q): 3.215 -0.410 ----- ----- ----- ----- RESID 12 (D): -0.269 -0.128 ----- ----- ----- ----- RESID 13 (T): 4.376 -0.206 ----- ----- ----- ----- RESID 14 (K): -2.016 0.056 ----- ----- ----- ----- RESID 15 (V): -0.936 0.080 ----- ----- ----- ----- RESID 16 (Y): 1.533 0.281 ----- ----- ----- ----- RESID 17 (C): 5.684 0.155 ----- ----- ----- ----- RESID 18 (T): 1.526 0.009 ----- ----- ----- ----- RESID 19 (R): -1.576 0.044 ----- ----- ----- ----- RESID 20 (E): 0.566 -0.304 ----- ----- ----- ----- RESID 21 (S): 1.710 -0.661 ----- ----- ----- ----- RESID 22 (N): 1.017 0.101 ----- ----- ----- ----- RESID 24 (H): 1.622 -0.852 ----- ----- ----- ----- RESID 25 (C): -2.256 0.233 ----- ----- ----- ----- RESID 26 (G): 0.760 ----- ----- ----- ----- ----- RESID 27 (S): -1.605 -0.221 ----- ----- ----- ----- RESID 28 (D): 1.779 -0.110 ----- ----- ----- ----- RESID 29 (G): 1.940 ----- ----- ----- ----- ----- RESID 30 (Q): -1.574 0.091 ----- ----- ----- ----- RESID 31 (T): 1.274 -0.608 ----- ----- ----- ----- RESID 32 (Y): 3.077 -0.297 ----- ----- ----- ----- RESID 33 (G): -0.656 ----- ----- ----- ----- ----- RESID 34 (N): -3.154 0.190 ----- ----- ----- ----- RESID 35 (K): -0.836 -0.990 ----- ----- ----- ----- RESID 36 (C): 1.453 -1.687 ----- ----- ----- ----- RESID 37 (A): -0.243 -0.185 ----- ----- ----- ----- RESID 38 (F): 0.554 -0.156 ----- ----- ----- ----- RESID 39 (C): -1.129 -0.051 ----- ----- ----- ----- RESID 40 (K): 0.681 -0.239 ----- ----- ----- ----- RESID 41 (A): 2.835 -0.089 ----- ----- ----- ----- RESID 42 (I): 0.650 -0.092 ----- ----- ----- ----- RESID 43 (V): 2.858 0.097 ----- ----- ----- ----- RESID 44 (K): 6.056 -0.022 ----- ----- ----- ----- RESID 45 (S): -1.106 0.162 ----- ----- ----- ----- RESID 46 (G): 5.785 ----- ----- ----- ----- ----- RESID 47 (G): -3.153 ----- ----- ----- ----- ----- RESID 48 (K): -0.252 0.121 ----- ----- ----- ----- RESID 49 (I): 0.187 -0.145 ----- ----- ----- ----- RESID 50 (S): -2.431 -0.333 ----- ----- ----- ----- RESID 51 (L): -0.430 -0.362 ----- ----- ----- ----- RESID 52 (K): 5.797 -0.064 ----- ----- ----- ----- RESID 53 (H): -9.949 0.015 ----- ----- ----- ----- RESID 55 (G): 2.682 ----- ----- ----- ----- ----- RESID 56 (K): -5.352 -0.174 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 53 Average Difference: -0.315 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 52 Average Difference: 0.047 +/- 0.433 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 106.357 2.898 RESID 3 (G): N 108.760 108.760 112.650 -3.890 RESID 4 (Q): N 119.481 119.481 121.876 -2.395 RESID 4 (Q): HA 4.396 4.396 4.380 0.016 RESID 5 (V): N 121.615 121.615 119.190 2.425 RESID 5 (V): HA 4.125 4.125 3.988 0.137 RESID 6 (D): N 125.372 125.372 118.103 7.269 RESID 7 (C): N 123.728 123.728 125.208 -1.480 RESID 7 (C): HA 5.026 5.026 4.496 0.530 RESID 8 (G): N 111.717 111.717 110.687 1.030 RESID 9 (E): N 119.502 119.502 120.731 -1.229 RESID 9 (E): HA 4.041 4.041 4.405 -0.364 RESID 10 (F): N 116.513 116.513 118.856 -2.343 RESID 10 (F): HA 4.782 4.782 4.209 0.573 RESID 11 (Q): N 118.042 118.042 123.118 -5.076 RESID 11 (Q): HA 3.963 3.963 3.915 0.048 RESID 12 (D): N 120.313 120.313 112.286 8.027 RESID 12 (D): HA 4.503 4.503 4.404 0.099 RESID 13 (T): N 118.013 118.013 111.541 6.472 RESID 13 (T): HA 4.090 4.090 4.206 -0.116 RESID 14 (K): N 119.942 119.942 118.624 1.318 RESID 14 (K): HA 4.161 4.161 4.457 -0.296 RESID 15 (V): N 120.212 120.212 122.767 -2.555 RESID 15 (V): HA 3.888 3.888 4.162 -0.274 RESID 16 (Y): N 126.887 126.887 122.558 4.329 RESID 16 (Y): HA 4.683 4.683 5.319 -0.636 RESID 17 (C): N 120.474 120.474 116.493 3.981 RESID 17 (C): HA 4.948 4.948 4.883 0.065 RESID 18 (T): N 113.766 113.766 112.526 1.240 RESID 18 (T): HA 4.656 4.656 4.708 -0.052 RESID 19 (R): N 116.621 116.621 120.145 -3.524 RESID 19 (R): HA 4.314 4.314 4.416 -0.102 RESID 20 (E): N 121.887 121.887 121.321 0.566 RESID 20 (E): HA 4.111 4.111 4.204 -0.093 RESID 21 (S): N 118.596 118.596 119.500 -0.904 RESID 21 (S): HA 3.858 3.858 4.424 -0.566 RESID 22 (N): N 122.807 122.807 124.675 -1.868 RESID 22 (N): HA 5.019 5.019 5.098 -0.079 RESID 24 (H): N 121.461 121.461 122.711 -1.250 RESID 24 (H): HA 4.129 4.129 5.173 -1.044 RESID 25 (C): N 122.306 122.306 125.439 -3.133 RESID 25 (C): HA 5.096 5.096 5.039 0.057 RESID 26 (G): N 116.561 116.561 114.915 1.646 RESID 27 (S): N 116.705 116.705 117.155 -0.450 RESID 27 (S): HA 3.999 3.999 4.019 -0.020 RESID 28 (D): N 121.184 121.184 119.796 1.388 RESID 28 (D): HA 4.477 4.477 4.437 0.040 RESID 29 (G): N 109.717 109.717 107.659 2.058 RESID 30 (Q): N 119.919 119.919 121.441 -1.522 RESID 30 (Q): HA 4.294 4.294 4.092 0.202 RESID 31 (T): N 120.852 120.852 119.722 1.130 RESID 31 (T): HA 4.612 4.612 5.219 -0.607 RESID 32 (Y): N 129.107 129.107 126.317 2.790 RESID 32 (Y): HA 4.485 4.485 4.733 -0.248 RESID 33 (G): N 109.097 109.097 109.576 -0.479 RESID 34 (N): N 109.942 109.942 114.808 -4.866 RESID 34 (N): HA 5.064 5.064 5.021 0.043 RESID 35 (K): N 119.128 119.128 119.697 -0.569 RESID 35 (K): HA 3.029 3.029 4.147 -1.118 RESID 36 (C): N 119.799 119.799 117.842 1.957 RESID 36 (C): HA 2.569 2.569 4.080 -1.511 RESID 37 (A): N 122.356 122.356 122.567 -0.211 RESID 37 (A): HA 3.879 3.879 3.933 -0.054 RESID 38 (F): N 119.315 119.315 117.624 1.691 RESID 38 (F): HA 3.588 3.588 3.996 -0.408 RESID 39 (C): N 117.511 117.511 120.307 -2.796 RESID 39 (C): HA 3.986 3.986 3.734 0.252 RESID 40 (K): N 119.465 119.465 119.188 0.277 RESID 40 (K): HA 3.854 3.854 4.057 -0.203 RESID 41 (A): N 123.083 123.083 120.997 2.086 RESID 41 (A): HA 4.052 4.052 4.205 -0.153 RESID 42 (I): N 120.832 120.832 119.997 0.835 RESID 42 (I): HA 3.210 3.210 3.439 -0.229 RESID 43 (V): N 121.341 121.341 118.853 2.488 RESID 43 (V): HA 3.690 3.690 3.981 -0.291 RESID 44 (K): N 122.202 122.202 120.060 2.142 RESID 44 (K): HA 4.074 4.074 4.176 -0.102 RESID 45 (S): N 111.517 111.517 111.982 -0.465 RESID 45 (S): HA 4.475 4.475 4.700 -0.225 RESID 46 (G): N 112.139 112.139 107.777 4.362 RESID 47 (G): N 105.513 105.513 107.550 -2.037 RESID 48 (K): N 118.918 118.918 119.205 -0.287 RESID 48 (K): HA 4.147 4.147 4.171 -0.024 RESID 49 (I): N 118.074 118.074 120.598 -2.524 RESID 49 (I): HA 3.963 3.963 4.029 -0.066 RESID 50 (S): N 118.567 118.567 119.220 -0.653 RESID 50 (S): HA 4.677 4.677 4.857 -0.180 RESID 51 (L): N 121.924 121.924 121.483 0.441 RESID 51 (L): HA 4.336 4.336 4.374 -0.038 RESID 52 (K): N 131.859 131.859 125.655 6.204 RESID 52 (K): HA 4.315 4.315 4.163 0.152 RESID 53 (H): N 107.367 107.367 116.376 -9.009 RESID 53 (H): HA 4.880 4.880 4.918 -0.038 RESID 55 (G): N 114.104 114.104 113.014 1.090 RESID 56 (K): N 113.793 113.793 119.173 -5.380 RESID 56 (K): HA 3.978 3.978 4.257 -0.279 N HA C CA CB H RESID 3 (G): -3.890 ----- ----- ----- ----- ----- RESID 4 (Q): -2.395 0.016 ----- ----- ----- ----- RESID 5 (V): 2.425 0.137 ----- ----- ----- ----- RESID 6 (D): 7.269 ----- ----- ----- ----- ----- RESID 7 (C): -1.480 0.530 ----- ----- ----- ----- RESID 8 (G): 1.030 ----- ----- ----- ----- ----- RESID 9 (E): -1.229 -0.364 ----- ----- ----- ----- RESID 10 (F): -2.343 0.573 ----- ----- ----- ----- RESID 11 (Q): -5.076 0.048 ----- ----- ----- ----- RESID 12 (D): 8.027 0.099 ----- ----- ----- ----- RESID 13 (T): 6.472 -0.116 ----- ----- ----- ----- RESID 14 (K): 1.318 -0.296 ----- ----- ----- ----- RESID 15 (V): -2.555 -0.274 ----- ----- ----- ----- RESID 16 (Y): 4.329 -0.636 ----- ----- ----- ----- RESID 17 (C): 3.981 0.065 ----- ----- ----- ----- RESID 18 (T): 1.240 -0.052 ----- ----- ----- ----- RESID 19 (R): -3.524 -0.102 ----- ----- ----- ----- RESID 20 (E): 0.566 -0.093 ----- ----- ----- ----- RESID 21 (S): -0.904 -0.566 ----- ----- ----- ----- RESID 22 (N): -1.868 -0.079 ----- ----- ----- ----- RESID 24 (H): -1.250 -1.044 ----- ----- ----- ----- RESID 25 (C): -3.133 0.057 ----- ----- ----- ----- RESID 26 (G): 1.646 ----- ----- ----- ----- ----- RESID 27 (S): -0.450 -0.020 ----- ----- ----- ----- RESID 28 (D): 1.388 0.040 ----- ----- ----- ----- RESID 29 (G): 2.058 ----- ----- ----- ----- ----- RESID 30 (Q): -1.522 0.202 ----- ----- ----- ----- RESID 31 (T): 1.130 -0.607 ----- ----- ----- ----- RESID 32 (Y): 2.790 -0.248 ----- ----- ----- ----- RESID 33 (G): -0.479 ----- ----- ----- ----- ----- RESID 34 (N): -4.866 0.043 ----- ----- ----- ----- RESID 35 (K): -0.569 -1.118 ----- ----- ----- ----- RESID 36 (C): 1.957 -1.511 ----- ----- ----- ----- RESID 37 (A): -0.211 -0.054 ----- ----- ----- ----- RESID 38 (F): 1.691 -0.408 ----- ----- ----- ----- RESID 39 (C): -2.796 0.252 ----- ----- ----- ----- RESID 40 (K): 0.277 -0.203 ----- ----- ----- ----- RESID 41 (A): 2.086 -0.153 ----- ----- ----- ----- RESID 42 (I): 0.835 -0.229 ----- ----- ----- ----- RESID 43 (V): 2.488 -0.291 ----- ----- ----- ----- RESID 44 (K): 2.142 -0.102 ----- ----- ----- ----- RESID 45 (S): -0.465 -0.225 ----- ----- ----- ----- RESID 46 (G): 4.362 ----- ----- ----- ----- ----- RESID 47 (G): -2.037 ----- ----- ----- ----- ----- RESID 48 (K): -0.287 -0.024 ----- ----- ----- ----- RESID 49 (I): -2.524 -0.066 ----- ----- ----- ----- RESID 50 (S): -0.653 -0.180 ----- ----- ----- ----- RESID 51 (L): 0.441 -0.038 ----- ----- ----- ----- RESID 52 (K): 6.204 0.152 ----- ----- ----- ----- RESID 53 (H): -9.009 -0.038 ----- ----- ----- ----- RESID 55 (G): 1.090 ----- ----- ----- ----- ----- RESID 56 (K): -5.380 -0.279 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 53 Average Difference: -0.212 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 52 Average Difference: 0.068 +/- 0.424 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 109.281 -0.026 RESID 3 (G): N 108.760 108.760 107.459 1.301 RESID 4 (Q): N 119.481 119.481 122.534 -3.053 RESID 4 (Q): HA 4.396 4.396 4.359 0.037 RESID 5 (V): N 121.615 121.615 120.541 1.074 RESID 5 (V): HA 4.125 4.125 3.988 0.137 RESID 6 (D): N 125.372 125.372 118.460 6.912 RESID 7 (C): N 123.728 123.728 122.751 0.977 RESID 7 (C): HA 5.026 5.026 4.572 0.454 RESID 8 (G): N 111.717 111.717 111.498 0.219 RESID 9 (E): N 119.502 119.502 119.582 -0.080 RESID 9 (E): HA 4.041 4.041 4.199 -0.158 RESID 10 (F): N 116.513 116.513 116.061 0.452 RESID 10 (F): HA 4.782 4.782 4.234 0.548 RESID 11 (Q): N 118.042 118.042 116.754 1.288 RESID 11 (Q): HA 3.963 3.963 4.097 -0.134 RESID 12 (D): N 120.313 120.313 114.685 5.628 RESID 12 (D): HA 4.503 4.503 4.564 -0.061 RESID 13 (T): N 118.013 118.013 117.553 0.460 RESID 13 (T): HA 4.090 4.090 3.588 0.502 RESID 14 (K): N 119.942 119.942 120.318 -0.376 RESID 14 (K): HA 4.161 4.161 4.507 -0.346 RESID 15 (V): N 120.212 120.212 122.433 -2.221 RESID 15 (V): HA 3.888 3.888 4.003 -0.115 RESID 16 (Y): N 126.887 126.887 121.525 5.362 RESID 16 (Y): HA 4.683 4.683 5.410 -0.727 RESID 17 (C): N 120.474 120.474 117.972 2.502 RESID 17 (C): HA 4.948 4.948 4.783 0.165 RESID 18 (T): N 113.766 113.766 111.685 2.081 RESID 18 (T): HA 4.656 4.656 4.773 -0.117 RESID 19 (R): N 116.621 116.621 118.924 -2.303 RESID 19 (R): HA 4.314 4.314 4.441 -0.127 RESID 20 (E): N 121.887 121.887 120.303 1.584 RESID 20 (E): HA 4.111 4.111 4.497 -0.386 RESID 21 (S): N 118.596 118.596 118.406 0.190 RESID 21 (S): HA 3.858 3.858 4.482 -0.624 RESID 22 (N): N 122.807 122.807 125.441 -2.634 RESID 22 (N): HA 5.019 5.019 5.189 -0.170 RESID 24 (H): N 121.461 121.461 121.061 0.400 RESID 24 (H): HA 4.129 4.129 5.192 -1.063 RESID 25 (C): N 122.306 122.306 123.120 -0.814 RESID 25 (C): HA 5.096 5.096 4.736 0.360 RESID 26 (G): N 116.561 116.561 116.267 0.294 RESID 27 (S): N 116.705 116.705 119.375 -2.670 RESID 27 (S): HA 3.999 3.999 4.129 -0.130 RESID 28 (D): N 121.184 121.184 121.460 -0.276 RESID 28 (D): HA 4.477 4.477 4.515 -0.038 RESID 29 (G): N 109.717 109.717 107.944 1.773 RESID 30 (Q): N 119.919 119.919 120.523 -0.604 RESID 30 (Q): HA 4.294 4.294 4.239 0.055 RESID 31 (T): N 120.852 120.852 119.749 1.103 RESID 31 (T): HA 4.612 4.612 4.842 -0.230 RESID 32 (Y): N 129.107 129.107 125.104 4.003 RESID 32 (Y): HA 4.485 4.485 4.445 0.040 RESID 33 (G): N 109.097 109.097 108.328 0.769 RESID 34 (N): N 109.942 109.942 111.693 -1.751 RESID 34 (N): HA 5.064 5.064 5.462 -0.398 RESID 35 (K): N 119.128 119.128 119.715 -0.587 RESID 35 (K): HA 3.029 3.029 4.380 -1.351 RESID 36 (C): N 119.799 119.799 118.463 1.336 RESID 36 (C): HA 2.569 2.569 4.190 -1.621 RESID 37 (A): N 122.356 122.356 121.991 0.365 RESID 37 (A): HA 3.879 3.879 4.148 -0.269 RESID 38 (F): N 119.315 119.315 109.515 9.800 RESID 38 (F): HA 3.588 3.588 4.600 -1.012 RESID 39 (C): N 117.511 117.511 122.809 -5.298 RESID 39 (C): HA 3.986 3.986 3.816 0.170 RESID 40 (K): N 119.465 119.465 119.832 -0.367 RESID 40 (K): HA 3.854 3.854 4.119 -0.265 RESID 41 (A): N 123.083 123.083 121.335 1.748 RESID 41 (A): HA 4.052 4.052 4.200 -0.148 RESID 42 (I): N 120.832 120.832 120.590 0.242 RESID 42 (I): HA 3.210 3.210 3.490 -0.280 RESID 43 (V): N 121.341 121.341 118.768 2.573 RESID 43 (V): HA 3.690 3.690 3.466 0.224 RESID 44 (K): N 122.202 122.202 117.796 4.406 RESID 44 (K): HA 4.074 4.074 4.214 -0.140 RESID 45 (S): N 111.517 111.517 112.832 -1.315 RESID 45 (S): HA 4.475 4.475 4.443 0.032 RESID 46 (G): N 112.139 112.139 107.187 4.952 RESID 47 (G): N 105.513 105.513 107.986 -2.473 RESID 48 (K): N 118.918 118.918 120.266 -1.348 RESID 48 (K): HA 4.147 4.147 4.036 0.111 RESID 49 (I): N 118.074 118.074 119.137 -1.063 RESID 49 (I): HA 3.963 3.963 4.252 -0.289 RESID 50 (S): N 118.567 118.567 122.065 -3.498 RESID 50 (S): HA 4.677 4.677 4.806 -0.129 RESID 51 (L): N 121.924 121.924 122.433 -0.509 RESID 51 (L): HA 4.336 4.336 4.851 -0.515 RESID 52 (K): N 131.859 131.859 125.829 6.030 RESID 52 (K): HA 4.315 4.315 4.393 -0.078 RESID 53 (H): N 107.367 107.367 116.257 -8.890 RESID 53 (H): HA 4.880 4.880 4.949 -0.069 RESID 55 (G): N 114.104 114.104 111.854 2.250 RESID 56 (K): N 113.793 113.793 119.800 -6.007 RESID 56 (K): HA 3.978 3.978 4.084 -0.106 N HA C CA CB H RESID 3 (G): 1.301 ----- ----- ----- ----- ----- RESID 4 (Q): -3.053 0.037 ----- ----- ----- ----- RESID 5 (V): 1.074 0.137 ----- ----- ----- ----- RESID 6 (D): 6.912 ----- ----- ----- ----- ----- RESID 7 (C): 0.977 0.454 ----- ----- ----- ----- RESID 8 (G): 0.219 ----- ----- ----- ----- ----- RESID 9 (E): -0.080 -0.158 ----- ----- ----- ----- RESID 10 (F): 0.452 0.548 ----- ----- ----- ----- RESID 11 (Q): 1.288 -0.134 ----- ----- ----- ----- RESID 12 (D): 5.628 -0.061 ----- ----- ----- ----- RESID 13 (T): 0.460 0.502 ----- ----- ----- ----- RESID 14 (K): -0.376 -0.346 ----- ----- ----- ----- RESID 15 (V): -2.221 -0.115 ----- ----- ----- ----- RESID 16 (Y): 5.362 -0.727 ----- ----- ----- ----- RESID 17 (C): 2.502 0.165 ----- ----- ----- ----- RESID 18 (T): 2.081 -0.117 ----- ----- ----- ----- RESID 19 (R): -2.303 -0.127 ----- ----- ----- ----- RESID 20 (E): 1.584 -0.386 ----- ----- ----- ----- RESID 21 (S): 0.190 -0.624 ----- ----- ----- ----- RESID 22 (N): -2.634 -0.170 ----- ----- ----- ----- RESID 24 (H): 0.400 -1.063 ----- ----- ----- ----- RESID 25 (C): -0.814 0.360 ----- ----- ----- ----- RESID 26 (G): 0.294 ----- ----- ----- ----- ----- RESID 27 (S): -2.670 -0.130 ----- ----- ----- ----- RESID 28 (D): -0.276 -0.038 ----- ----- ----- ----- RESID 29 (G): 1.773 ----- ----- ----- ----- ----- RESID 30 (Q): -0.604 0.055 ----- ----- ----- ----- RESID 31 (T): 1.103 -0.230 ----- ----- ----- ----- RESID 32 (Y): 4.003 0.040 ----- ----- ----- ----- RESID 33 (G): 0.769 ----- ----- ----- ----- ----- RESID 34 (N): -1.751 -0.398 ----- ----- ----- ----- RESID 35 (K): -0.587 -1.351 ----- ----- ----- ----- RESID 36 (C): 1.336 -1.621 ----- ----- ----- ----- RESID 37 (A): 0.365 -0.269 ----- ----- ----- ----- RESID 38 (F): 9.800 -1.012 ----- ----- ----- ----- RESID 39 (C): -5.298 0.170 ----- ----- ----- ----- RESID 40 (K): -0.367 -0.265 ----- ----- ----- ----- RESID 41 (A): 1.748 -0.148 ----- ----- ----- ----- RESID 42 (I): 0.242 -0.280 ----- ----- ----- ----- RESID 43 (V): 2.573 0.224 ----- ----- ----- ----- RESID 44 (K): 4.406 -0.140 ----- ----- ----- ----- RESID 45 (S): -1.315 0.032 ----- ----- ----- ----- RESID 46 (G): 4.952 ----- ----- ----- ----- ----- RESID 47 (G): -2.473 ----- ----- ----- ----- ----- RESID 48 (K): -1.348 0.111 ----- ----- ----- ----- RESID 49 (I): -1.063 -0.289 ----- ----- ----- ----- RESID 50 (S): -3.498 -0.129 ----- ----- ----- ----- RESID 51 (L): -0.509 -0.515 ----- ----- ----- ----- RESID 52 (K): 6.030 -0.078 ----- ----- ----- ----- RESID 53 (H): -8.890 -0.069 ----- ----- ----- ----- RESID 55 (G): 2.250 ----- ----- ----- ----- ----- RESID 56 (K): -6.007 -0.106 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 53 Average Difference: -0.451 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 52 Average Difference: 0.093 +/- 0.466 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 108.594 0.661 RESID 3 (G): N 108.760 108.760 109.613 -0.853 RESID 4 (Q): N 119.481 119.481 117.947 1.534 RESID 4 (Q): HA 4.396 4.396 4.746 -0.350 RESID 5 (V): N 121.615 121.615 121.574 0.041 RESID 5 (V): HA 4.125 4.125 4.048 0.077 RESID 6 (D): N 125.372 125.372 126.374 -1.002 RESID 7 (C): N 123.728 123.728 122.511 1.217 RESID 7 (C): HA 5.026 5.026 4.350 0.676 RESID 8 (G): N 111.717 111.717 111.099 0.618 RESID 9 (E): N 119.502 119.502 119.133 0.369 RESID 9 (E): HA 4.041 4.041 4.132 -0.091 RESID 10 (F): N 116.513 116.513 115.575 0.938 RESID 10 (F): HA 4.782 4.782 4.177 0.605 RESID 11 (Q): N 118.042 118.042 115.730 2.312 RESID 11 (Q): HA 3.963 3.963 4.005 -0.042 RESID 12 (D): N 120.313 120.313 113.450 6.863 RESID 12 (D): HA 4.503 4.503 4.513 -0.010 RESID 13 (T): N 118.013 118.013 110.874 7.139 RESID 13 (T): HA 4.090 4.090 3.885 0.205 RESID 14 (K): N 119.942 119.942 120.371 -0.429 RESID 14 (K): HA 4.161 4.161 4.664 -0.503 RESID 15 (V): N 120.212 120.212 121.636 -1.424 RESID 15 (V): HA 3.888 3.888 3.929 -0.041 RESID 16 (Y): N 126.887 126.887 120.818 6.069 RESID 16 (Y): HA 4.683 4.683 4.917 -0.234 RESID 17 (C): N 120.474 120.474 121.116 -0.642 RESID 17 (C): HA 4.948 4.948 4.894 0.054 RESID 18 (T): N 113.766 113.766 112.482 1.284 RESID 18 (T): HA 4.656 4.656 4.459 0.197 RESID 19 (R): N 116.621 116.621 116.432 0.189 RESID 19 (R): HA 4.314 4.314 4.552 -0.238 RESID 20 (E): N 121.887 121.887 121.986 -0.099 RESID 20 (E): HA 4.111 4.111 4.557 -0.446 RESID 21 (S): N 118.596 118.596 113.574 5.022 RESID 21 (S): HA 3.858 3.858 4.466 -0.608 RESID 22 (N): N 122.807 122.807 121.357 1.450 RESID 22 (N): HA 5.019 5.019 4.661 0.358 RESID 24 (H): N 121.461 121.461 119.275 2.186 RESID 24 (H): HA 4.129 4.129 5.286 -1.157 RESID 25 (C): N 122.306 122.306 124.986 -2.680 RESID 25 (C): HA 5.096 5.096 5.081 0.015 RESID 26 (G): N 116.561 116.561 114.278 2.283 RESID 27 (S): N 116.705 116.705 116.059 0.646 RESID 27 (S): HA 3.999 3.999 4.274 -0.275 RESID 28 (D): N 121.184 121.184 119.233 1.951 RESID 28 (D): HA 4.477 4.477 4.610 -0.133 RESID 29 (G): N 109.717 109.717 107.106 2.611 RESID 30 (Q): N 119.919 119.919 119.723 0.196 RESID 30 (Q): HA 4.294 4.294 4.196 0.098 RESID 31 (T): N 120.852 120.852 117.543 3.309 RESID 31 (T): HA 4.612 4.612 5.198 -0.586 RESID 32 (Y): N 129.107 129.107 125.334 3.773 RESID 32 (Y): HA 4.485 4.485 4.734 -0.249 RESID 33 (G): N 109.097 109.097 108.741 0.356 RESID 34 (N): N 109.942 109.942 111.089 -1.147 RESID 34 (N): HA 5.064 5.064 5.236 -0.172 RESID 35 (K): N 119.128 119.128 120.237 -1.109 RESID 35 (K): HA 3.029 3.029 4.428 -1.399 RESID 36 (C): N 119.799 119.799 116.070 3.729 RESID 36 (C): HA 2.569 2.569 4.185 -1.616 RESID 37 (A): N 122.356 122.356 122.145 0.211 RESID 37 (A): HA 3.879 3.879 4.177 -0.298 RESID 38 (F): N 119.315 119.315 118.016 1.299 RESID 38 (F): HA 3.588 3.588 3.890 -0.302 RESID 39 (C): N 117.511 117.511 119.811 -2.300 RESID 39 (C): HA 3.986 3.986 3.825 0.161 RESID 40 (K): N 119.465 119.465 119.480 -0.015 RESID 40 (K): HA 3.854 3.854 4.168 -0.314 RESID 41 (A): N 123.083 123.083 118.375 4.708 RESID 41 (A): HA 4.052 4.052 4.245 -0.193 RESID 42 (I): N 120.832 120.832 119.462 1.370 RESID 42 (I): HA 3.210 3.210 3.403 -0.193 RESID 43 (V): N 121.341 121.341 119.419 1.922 RESID 43 (V): HA 3.690 3.690 3.445 0.245 RESID 44 (K): N 122.202 122.202 118.460 3.742 RESID 44 (K): HA 4.074 4.074 4.053 0.021 RESID 45 (S): N 111.517 111.517 111.522 -0.005 RESID 45 (S): HA 4.475 4.475 4.668 -0.193 RESID 46 (G): N 112.139 112.139 108.243 3.896 RESID 47 (G): N 105.513 105.513 107.160 -1.647 RESID 48 (K): N 118.918 118.918 119.520 -0.602 RESID 48 (K): HA 4.147 4.147 4.207 -0.060 RESID 49 (I): N 118.074 118.074 120.744 -2.670 RESID 49 (I): HA 3.963 3.963 3.970 -0.007 RESID 50 (S): N 118.567 118.567 118.130 0.437 RESID 50 (S): HA 4.677 4.677 4.724 -0.047 RESID 51 (L): N 121.924 121.924 121.913 0.011 RESID 51 (L): HA 4.336 4.336 4.452 -0.116 RESID 52 (K): N 131.859 131.859 124.675 7.184 RESID 52 (K): HA 4.315 4.315 4.402 -0.087 RESID 53 (H): N 107.367 107.367 118.125 -10.758 RESID 53 (H): HA 4.880 4.880 4.966 -0.086 RESID 55 (G): N 114.104 114.104 113.471 0.633 RESID 56 (K): N 113.793 113.793 118.011 -4.218 RESID 56 (K): HA 3.978 3.978 4.272 -0.294 N HA C CA CB H RESID 3 (G): -0.853 ----- ----- ----- ----- ----- RESID 4 (Q): 1.534 -0.350 ----- ----- ----- ----- RESID 5 (V): 0.041 0.077 ----- ----- ----- ----- RESID 6 (D): -1.002 ----- ----- ----- ----- ----- RESID 7 (C): 1.217 0.676 ----- ----- ----- ----- RESID 8 (G): 0.618 ----- ----- ----- ----- ----- RESID 9 (E): 0.369 -0.091 ----- ----- ----- ----- RESID 10 (F): 0.938 0.605 ----- ----- ----- ----- RESID 11 (Q): 2.312 -0.042 ----- ----- ----- ----- RESID 12 (D): 6.863 -0.010 ----- ----- ----- ----- RESID 13 (T): 7.139 0.205 ----- ----- ----- ----- RESID 14 (K): -0.429 -0.503 ----- ----- ----- ----- RESID 15 (V): -1.424 -0.041 ----- ----- ----- ----- RESID 16 (Y): 6.069 -0.234 ----- ----- ----- ----- RESID 17 (C): -0.642 0.054 ----- ----- ----- ----- RESID 18 (T): 1.284 0.197 ----- ----- ----- ----- RESID 19 (R): 0.189 -0.238 ----- ----- ----- ----- RESID 20 (E): -0.099 -0.446 ----- ----- ----- ----- RESID 21 (S): 5.022 -0.608 ----- ----- ----- ----- RESID 22 (N): 1.450 0.358 ----- ----- ----- ----- RESID 24 (H): 2.186 -1.157 ----- ----- ----- ----- RESID 25 (C): -2.680 0.015 ----- ----- ----- ----- RESID 26 (G): 2.283 ----- ----- ----- ----- ----- RESID 27 (S): 0.646 -0.275 ----- ----- ----- ----- RESID 28 (D): 1.951 -0.133 ----- ----- ----- ----- RESID 29 (G): 2.611 ----- ----- ----- ----- ----- RESID 30 (Q): 0.196 0.098 ----- ----- ----- ----- RESID 31 (T): 3.309 -0.586 ----- ----- ----- ----- RESID 32 (Y): 3.773 -0.249 ----- ----- ----- ----- RESID 33 (G): 0.356 ----- ----- ----- ----- ----- RESID 34 (N): -1.147 -0.172 ----- ----- ----- ----- RESID 35 (K): -1.109 -1.399 ----- ----- ----- ----- RESID 36 (C): 3.729 -1.616 ----- ----- ----- ----- RESID 37 (A): 0.211 -0.298 ----- ----- ----- ----- RESID 38 (F): 1.299 -0.302 ----- ----- ----- ----- RESID 39 (C): -2.300 0.161 ----- ----- ----- ----- RESID 40 (K): -0.015 -0.314 ----- ----- ----- ----- RESID 41 (A): 4.708 -0.193 ----- ----- ----- ----- RESID 42 (I): 1.370 -0.193 ----- ----- ----- ----- RESID 43 (V): 1.922 0.245 ----- ----- ----- ----- RESID 44 (K): 3.742 0.021 ----- ----- ----- ----- RESID 45 (S): -0.005 -0.193 ----- ----- ----- ----- RESID 46 (G): 3.896 ----- ----- ----- ----- ----- RESID 47 (G): -1.647 ----- ----- ----- ----- ----- RESID 48 (K): -0.602 -0.060 ----- ----- ----- ----- RESID 49 (I): -2.670 -0.007 ----- ----- ----- ----- RESID 50 (S): 0.437 -0.047 ----- ----- ----- ----- RESID 51 (L): 0.011 -0.116 ----- ----- ----- ----- RESID 52 (K): 7.184 -0.087 ----- ----- ----- ----- RESID 53 (H): -10.758 -0.086 ----- ----- ----- ----- RESID 55 (G): 0.633 ----- ----- ----- ----- ----- RESID 56 (K): -4.218 -0.294 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 53 Average Difference: -0.954 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 52 Average Difference: 0.078 +/- 0.459 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 109.980 -0.725 RESID 3 (G): N 108.760 108.760 110.728 -1.968 RESID 4 (Q): N 119.481 119.481 126.889 -7.408 RESID 4 (Q): HA 4.396 4.396 4.125 0.271 RESID 5 (V): N 121.615 121.615 117.508 4.107 RESID 5 (V): HA 4.125 4.125 4.299 -0.174 RESID 6 (D): N 125.372 125.372 120.329 5.043 RESID 7 (C): N 123.728 123.728 119.059 4.669 RESID 7 (C): HA 5.026 5.026 4.186 0.840 RESID 8 (G): N 111.717 111.717 111.689 0.028 RESID 9 (E): N 119.502 119.502 119.247 0.255 RESID 9 (E): HA 4.041 4.041 4.074 -0.033 RESID 10 (F): N 116.513 116.513 114.110 2.403 RESID 10 (F): HA 4.782 4.782 4.213 0.569 RESID 11 (Q): N 118.042 118.042 121.583 -3.541 RESID 11 (Q): HA 3.963 3.963 3.961 0.002 RESID 12 (D): N 120.313 120.313 116.466 3.847 RESID 12 (D): HA 4.503 4.503 4.901 -0.398 RESID 13 (T): N 118.013 118.013 115.865 2.148 RESID 13 (T): HA 4.090 4.090 4.049 0.041 RESID 14 (K): N 119.942 119.942 119.066 0.876 RESID 14 (K): HA 4.161 4.161 4.428 -0.267 RESID 15 (V): N 120.212 120.212 124.215 -4.003 RESID 15 (V): HA 3.888 3.888 4.003 -0.115 RESID 16 (Y): N 126.887 126.887 123.036 3.851 RESID 16 (Y): HA 4.683 4.683 5.086 -0.403 RESID 17 (C): N 120.474 120.474 120.143 0.331 RESID 17 (C): HA 4.948 4.948 4.838 0.110 RESID 18 (T): N 113.766 113.766 112.799 0.967 RESID 18 (T): HA 4.656 4.656 4.429 0.227 RESID 19 (R): N 116.621 116.621 121.073 -4.452 RESID 19 (R): HA 4.314 4.314 4.419 -0.105 RESID 20 (E): N 121.887 121.887 120.596 1.291 RESID 20 (E): HA 4.111 4.111 4.511 -0.400 RESID 21 (S): N 118.596 118.596 115.952 2.644 RESID 21 (S): HA 3.858 3.858 4.545 -0.687 RESID 22 (N): N 122.807 122.807 123.953 -1.146 RESID 22 (N): HA 5.019 5.019 5.052 -0.033 RESID 24 (H): N 121.461 121.461 119.557 1.904 RESID 24 (H): HA 4.129 4.129 5.312 -1.183 RESID 25 (C): N 122.306 122.306 124.764 -2.458 RESID 25 (C): HA 5.096 5.096 5.047 0.049 RESID 26 (G): N 116.561 116.561 114.954 1.607 RESID 27 (S): N 116.705 116.705 117.590 -0.885 RESID 27 (S): HA 3.999 3.999 4.147 -0.148 RESID 28 (D): N 121.184 121.184 117.270 3.914 RESID 28 (D): HA 4.477 4.477 4.533 -0.056 RESID 29 (G): N 109.717 109.717 108.495 1.222 RESID 30 (Q): N 119.919 119.919 120.910 -0.991 RESID 30 (Q): HA 4.294 4.294 4.318 -0.024 RESID 31 (T): N 120.852 120.852 119.198 1.654 RESID 31 (T): HA 4.612 4.612 5.450 -0.838 RESID 32 (Y): N 129.107 129.107 124.941 4.166 RESID 32 (Y): HA 4.485 4.485 4.723 -0.238 RESID 33 (G): N 109.097 109.097 109.203 -0.106 RESID 34 (N): N 109.942 109.942 112.217 -2.275 RESID 34 (N): HA 5.064 5.064 5.029 0.035 RESID 35 (K): N 119.128 119.128 119.879 -0.751 RESID 35 (K): HA 3.029 3.029 4.450 -1.421 RESID 36 (C): N 119.799 119.799 116.649 3.150 RESID 36 (C): HA 2.569 2.569 4.236 -1.667 RESID 37 (A): N 122.356 122.356 121.859 0.497 RESID 37 (A): HA 3.879 3.879 4.109 -0.230 RESID 38 (F): N 119.315 119.315 118.169 1.146 RESID 38 (F): HA 3.588 3.588 4.349 -0.761 RESID 39 (C): N 117.511 117.511 119.253 -1.742 RESID 39 (C): HA 3.986 3.986 3.898 0.088 RESID 40 (K): N 119.465 119.465 119.784 -0.319 RESID 40 (K): HA 3.854 3.854 4.182 -0.328 RESID 41 (A): N 123.083 123.083 121.936 1.147 RESID 41 (A): HA 4.052 4.052 4.136 -0.084 RESID 42 (I): N 120.832 120.832 119.696 1.136 RESID 42 (I): HA 3.210 3.210 3.446 -0.236 RESID 43 (V): N 121.341 121.341 120.274 1.067 RESID 43 (V): HA 3.690 3.690 3.721 -0.031 RESID 44 (K): N 122.202 122.202 119.869 2.333 RESID 44 (K): HA 4.074 4.074 4.056 0.018 RESID 45 (S): N 111.517 111.517 113.189 -1.672 RESID 45 (S): HA 4.475 4.475 4.484 -0.009 RESID 46 (G): N 112.139 112.139 106.538 5.601 RESID 47 (G): N 105.513 105.513 108.457 -2.944 RESID 48 (K): N 118.918 118.918 119.251 -0.333 RESID 48 (K): HA 4.147 4.147 4.121 0.026 RESID 49 (I): N 118.074 118.074 120.459 -2.385 RESID 49 (I): HA 3.963 3.963 4.024 -0.061 RESID 50 (S): N 118.567 118.567 118.582 -0.015 RESID 50 (S): HA 4.677 4.677 4.755 -0.078 RESID 51 (L): N 121.924 121.924 122.092 -0.168 RESID 51 (L): HA 4.336 4.336 4.458 -0.122 RESID 52 (K): N 131.859 131.859 124.590 7.269 RESID 52 (K): HA 4.315 4.315 4.291 0.024 RESID 53 (H): N 107.367 107.367 117.253 -9.886 RESID 53 (H): HA 4.880 4.880 4.961 -0.081 RESID 55 (G): N 114.104 114.104 113.129 0.975 RESID 56 (K): N 113.793 113.793 117.764 -3.971 RESID 56 (K): HA 3.978 3.978 4.308 -0.330 N HA C CA CB H RESID 3 (G): -1.968 ----- ----- ----- ----- ----- RESID 4 (Q): -7.408 0.271 ----- ----- ----- ----- RESID 5 (V): 4.107 -0.174 ----- ----- ----- ----- RESID 6 (D): 5.043 ----- ----- ----- ----- ----- RESID 7 (C): 4.669 0.840 ----- ----- ----- ----- RESID 8 (G): 0.028 ----- ----- ----- ----- ----- RESID 9 (E): 0.255 -0.033 ----- ----- ----- ----- RESID 10 (F): 2.403 0.569 ----- ----- ----- ----- RESID 11 (Q): -3.541 0.002 ----- ----- ----- ----- RESID 12 (D): 3.847 -0.398 ----- ----- ----- ----- RESID 13 (T): 2.148 0.041 ----- ----- ----- ----- RESID 14 (K): 0.876 -0.267 ----- ----- ----- ----- RESID 15 (V): -4.003 -0.115 ----- ----- ----- ----- RESID 16 (Y): 3.851 -0.403 ----- ----- ----- ----- RESID 17 (C): 0.331 0.110 ----- ----- ----- ----- RESID 18 (T): 0.967 0.227 ----- ----- ----- ----- RESID 19 (R): -4.452 -0.105 ----- ----- ----- ----- RESID 20 (E): 1.291 -0.400 ----- ----- ----- ----- RESID 21 (S): 2.644 -0.687 ----- ----- ----- ----- RESID 22 (N): -1.146 -0.033 ----- ----- ----- ----- RESID 24 (H): 1.904 -1.183 ----- ----- ----- ----- RESID 25 (C): -2.458 0.049 ----- ----- ----- ----- RESID 26 (G): 1.607 ----- ----- ----- ----- ----- RESID 27 (S): -0.885 -0.148 ----- ----- ----- ----- RESID 28 (D): 3.914 -0.056 ----- ----- ----- ----- RESID 29 (G): 1.222 ----- ----- ----- ----- ----- RESID 30 (Q): -0.991 -0.024 ----- ----- ----- ----- RESID 31 (T): 1.654 -0.838 ----- ----- ----- ----- RESID 32 (Y): 4.166 -0.238 ----- ----- ----- ----- RESID 33 (G): -0.106 ----- ----- ----- ----- ----- RESID 34 (N): -2.275 0.035 ----- ----- ----- ----- RESID 35 (K): -0.751 -1.421 ----- ----- ----- ----- RESID 36 (C): 3.150 -1.667 ----- ----- ----- ----- RESID 37 (A): 0.497 -0.230 ----- ----- ----- ----- RESID 38 (F): 1.146 -0.761 ----- ----- ----- ----- RESID 39 (C): -1.742 0.088 ----- ----- ----- ----- RESID 40 (K): -0.319 -0.328 ----- ----- ----- ----- RESID 41 (A): 1.147 -0.084 ----- ----- ----- ----- RESID 42 (I): 1.136 -0.236 ----- ----- ----- ----- RESID 43 (V): 1.067 -0.031 ----- ----- ----- ----- RESID 44 (K): 2.333 0.018 ----- ----- ----- ----- RESID 45 (S): -1.672 -0.009 ----- ----- ----- ----- RESID 46 (G): 5.601 ----- ----- ----- ----- ----- RESID 47 (G): -2.944 ----- ----- ----- ----- ----- RESID 48 (K): -0.333 0.026 ----- ----- ----- ----- RESID 49 (I): -2.385 -0.061 ----- ----- ----- ----- RESID 50 (S): -0.015 -0.078 ----- ----- ----- ----- RESID 51 (L): -0.168 -0.122 ----- ----- ----- ----- RESID 52 (K): 7.269 0.024 ----- ----- ----- ----- RESID 53 (H): -9.886 -0.081 ----- ----- ----- ----- RESID 55 (G): 0.975 ----- ----- ----- ----- ----- RESID 56 (K): -3.971 -0.330 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.132 ppm Count: 53 Average Difference: -0.323 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 52 Average Difference: 0.105 +/- 0.468 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 108.665 0.590 RESID 3 (G): N 108.760 108.760 108.714 0.046 RESID 4 (Q): N 119.481 119.481 120.306 -0.825 RESID 4 (Q): HA 4.396 4.396 4.378 0.018 RESID 5 (V): N 121.615 121.615 127.097 -5.482 RESID 5 (V): HA 4.125 4.125 4.209 -0.084 RESID 6 (D): N 125.372 125.372 120.823 4.549 RESID 7 (C): N 123.728 123.728 119.399 4.329 RESID 7 (C): HA 5.026 5.026 3.727 1.299 RESID 8 (G): N 111.717 111.717 111.184 0.533 RESID 9 (E): N 119.502 119.502 122.354 -2.852 RESID 9 (E): HA 4.041 4.041 4.287 -0.246 RESID 10 (F): N 116.513 116.513 117.550 -1.037 RESID 10 (F): HA 4.782 4.782 4.190 0.592 RESID 11 (Q): N 118.042 118.042 114.028 4.014 RESID 11 (Q): HA 3.963 3.963 4.173 -0.210 RESID 12 (D): N 120.313 120.313 118.559 1.754 RESID 12 (D): HA 4.503 4.503 4.604 -0.101 RESID 13 (T): N 118.013 118.013 108.788 9.225 RESID 13 (T): HA 4.090 4.090 4.373 -0.283 RESID 14 (K): N 119.942 119.942 121.735 -1.793 RESID 14 (K): HA 4.161 4.161 4.104 0.057 RESID 15 (V): N 120.212 120.212 121.203 -0.991 RESID 15 (V): HA 3.888 3.888 2.994 0.894 RESID 16 (Y): N 126.887 126.887 126.259 0.628 RESID 16 (Y): HA 4.683 4.683 4.496 0.187 RESID 17 (C): N 120.474 120.474 118.906 1.568 RESID 17 (C): HA 4.948 4.948 4.861 0.087 RESID 18 (T): N 113.766 113.766 112.926 0.840 RESID 18 (T): HA 4.656 4.656 4.251 0.405 RESID 19 (R): N 116.621 116.621 117.719 -1.098 RESID 19 (R): HA 4.314 4.314 4.384 -0.070 RESID 20 (E): N 121.887 121.887 121.558 0.329 RESID 20 (E): HA 4.111 4.111 4.291 -0.180 RESID 21 (S): N 118.596 118.596 116.372 2.224 RESID 21 (S): HA 3.858 3.858 4.440 -0.582 RESID 22 (N): N 122.807 122.807 121.751 1.056 RESID 22 (N): HA 5.019 5.019 5.005 0.014 RESID 24 (H): N 121.461 121.461 119.881 1.580 RESID 24 (H): HA 4.129 4.129 5.028 -0.899 RESID 25 (C): N 122.306 122.306 125.932 -3.626 RESID 25 (C): HA 5.096 5.096 5.219 -0.123 RESID 26 (G): N 116.561 116.561 114.504 2.057 RESID 27 (S): N 116.705 116.705 115.830 0.875 RESID 27 (S): HA 3.999 3.999 4.389 -0.390 RESID 28 (D): N 121.184 121.184 120.437 0.747 RESID 28 (D): HA 4.477 4.477 4.591 -0.114 RESID 29 (G): N 109.717 109.717 108.222 1.495 RESID 30 (Q): N 119.919 119.919 121.023 -1.104 RESID 30 (Q): HA 4.294 4.294 4.350 -0.056 RESID 31 (T): N 120.852 120.852 117.201 3.651 RESID 31 (T): HA 4.612 4.612 4.673 -0.061 RESID 32 (Y): N 129.107 129.107 127.189 1.918 RESID 32 (Y): HA 4.485 4.485 4.730 -0.245 RESID 33 (G): N 109.097 109.097 110.062 -0.965 RESID 34 (N): N 109.942 109.942 113.323 -3.381 RESID 34 (N): HA 5.064 5.064 5.126 -0.062 RESID 35 (K): N 119.128 119.128 120.345 -1.217 RESID 35 (K): HA 3.029 3.029 3.908 -0.879 RESID 36 (C): N 119.799 119.799 116.976 2.823 RESID 36 (C): HA 2.569 2.569 4.166 -1.597 RESID 37 (A): N 122.356 122.356 124.196 -1.840 RESID 37 (A): HA 3.879 3.879 4.010 -0.131 RESID 38 (F): N 119.315 119.315 116.651 2.664 RESID 38 (F): HA 3.588 3.588 4.342 -0.754 RESID 39 (C): N 117.511 117.511 119.425 -1.914 RESID 39 (C): HA 3.986 3.986 3.788 0.198 RESID 40 (K): N 119.465 119.465 120.749 -1.284 RESID 40 (K): HA 3.854 3.854 3.927 -0.073 RESID 41 (A): N 123.083 123.083 121.198 1.885 RESID 41 (A): HA 4.052 4.052 4.137 -0.085 RESID 42 (I): N 120.832 120.832 120.176 0.656 RESID 42 (I): HA 3.210 3.210 3.619 -0.409 RESID 43 (V): N 121.341 121.341 120.287 1.054 RESID 43 (V): HA 3.690 3.690 4.057 -0.367 RESID 44 (K): N 122.202 122.202 118.613 3.589 RESID 44 (K): HA 4.074 4.074 4.222 -0.148 RESID 45 (S): N 111.517 111.517 112.709 -1.192 RESID 45 (S): HA 4.475 4.475 4.464 0.011 RESID 46 (G): N 112.139 112.139 106.693 5.446 RESID 47 (G): N 105.513 105.513 108.167 -2.654 RESID 48 (K): N 118.918 118.918 119.575 -0.657 RESID 48 (K): HA 4.147 4.147 4.136 0.011 RESID 49 (I): N 118.074 118.074 120.490 -2.416 RESID 49 (I): HA 3.963 3.963 4.038 -0.075 RESID 50 (S): N 118.567 118.567 118.627 -0.060 RESID 50 (S): HA 4.677 4.677 4.898 -0.221 RESID 51 (L): N 121.924 121.924 122.206 -0.282 RESID 51 (L): HA 4.336 4.336 4.397 -0.061 RESID 52 (K): N 131.859 131.859 124.948 6.911 RESID 52 (K): HA 4.315 4.315 4.301 0.014 RESID 53 (H): N 107.367 107.367 117.933 -10.566 RESID 53 (H): HA 4.880 4.880 4.871 0.009 RESID 55 (G): N 114.104 114.104 112.884 1.220 RESID 56 (K): N 113.793 113.793 119.177 -5.384 RESID 56 (K): HA 3.978 3.978 4.319 -0.341 N HA C CA CB H RESID 3 (G): 0.046 ----- ----- ----- ----- ----- RESID 4 (Q): -0.825 0.018 ----- ----- ----- ----- RESID 5 (V): -5.482 -0.084 ----- ----- ----- ----- RESID 6 (D): 4.549 ----- ----- ----- ----- ----- RESID 7 (C): 4.329 1.299 ----- ----- ----- ----- RESID 8 (G): 0.533 ----- ----- ----- ----- ----- RESID 9 (E): -2.852 -0.246 ----- ----- ----- ----- RESID 10 (F): -1.037 0.592 ----- ----- ----- ----- RESID 11 (Q): 4.014 -0.210 ----- ----- ----- ----- RESID 12 (D): 1.754 -0.101 ----- ----- ----- ----- RESID 13 (T): 9.225 -0.283 ----- ----- ----- ----- RESID 14 (K): -1.793 0.057 ----- ----- ----- ----- RESID 15 (V): -0.991 0.894 ----- ----- ----- ----- RESID 16 (Y): 0.628 0.187 ----- ----- ----- ----- RESID 17 (C): 1.568 0.087 ----- ----- ----- ----- RESID 18 (T): 0.840 0.405 ----- ----- ----- ----- RESID 19 (R): -1.098 -0.070 ----- ----- ----- ----- RESID 20 (E): 0.329 -0.180 ----- ----- ----- ----- RESID 21 (S): 2.224 -0.582 ----- ----- ----- ----- RESID 22 (N): 1.056 0.014 ----- ----- ----- ----- RESID 24 (H): 1.580 -0.899 ----- ----- ----- ----- RESID 25 (C): -3.626 -0.123 ----- ----- ----- ----- RESID 26 (G): 2.057 ----- ----- ----- ----- ----- RESID 27 (S): 0.875 -0.390 ----- ----- ----- ----- RESID 28 (D): 0.747 -0.114 ----- ----- ----- ----- RESID 29 (G): 1.495 ----- ----- ----- ----- ----- RESID 30 (Q): -1.104 -0.056 ----- ----- ----- ----- RESID 31 (T): 3.651 -0.061 ----- ----- ----- ----- RESID 32 (Y): 1.918 -0.245 ----- ----- ----- ----- RESID 33 (G): -0.965 ----- ----- ----- ----- ----- RESID 34 (N): -3.381 -0.062 ----- ----- ----- ----- RESID 35 (K): -1.217 -0.879 ----- ----- ----- ----- RESID 36 (C): 2.823 -1.597 ----- ----- ----- ----- RESID 37 (A): -1.840 -0.131 ----- ----- ----- ----- RESID 38 (F): 2.664 -0.754 ----- ----- ----- ----- RESID 39 (C): -1.914 0.198 ----- ----- ----- ----- RESID 40 (K): -1.284 -0.073 ----- ----- ----- ----- RESID 41 (A): 1.885 -0.085 ----- ----- ----- ----- RESID 42 (I): 0.656 -0.409 ----- ----- ----- ----- RESID 43 (V): 1.054 -0.367 ----- ----- ----- ----- RESID 44 (K): 3.589 -0.148 ----- ----- ----- ----- RESID 45 (S): -1.192 0.011 ----- ----- ----- ----- RESID 46 (G): 5.446 ----- ----- ----- ----- ----- RESID 47 (G): -2.654 ----- ----- ----- ----- ----- RESID 48 (K): -0.657 0.011 ----- ----- ----- ----- RESID 49 (I): -2.416 -0.075 ----- ----- ----- ----- RESID 50 (S): -0.060 -0.221 ----- ----- ----- ----- RESID 51 (L): -0.282 -0.061 ----- ----- ----- ----- RESID 52 (K): 6.911 0.014 ----- ----- ----- ----- RESID 53 (H): -10.566 0.009 ----- ----- ----- ----- RESID 55 (G): 1.220 ----- ----- ----- ----- ----- RESID 56 (K): -5.384 -0.341 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 53 Average Difference: -0.333 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 52 Average Difference: 0.028 +/- 0.464 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 111.070 -1.815 RESID 3 (G): N 108.760 108.760 112.726 -3.966 RESID 4 (Q): N 119.481 119.481 124.795 -5.314 RESID 4 (Q): HA 4.396 4.396 4.172 0.224 RESID 5 (V): N 121.615 121.615 121.162 0.453 RESID 5 (V): HA 4.125 4.125 4.575 -0.450 RESID 6 (D): N 125.372 125.372 123.623 1.749 RESID 7 (C): N 123.728 123.728 121.817 1.911 RESID 7 (C): HA 5.026 5.026 4.720 0.306 RESID 8 (G): N 111.717 111.717 109.413 2.304 RESID 9 (E): N 119.502 119.502 119.463 0.039 RESID 9 (E): HA 4.041 4.041 4.109 -0.068 RESID 10 (F): N 116.513 116.513 115.216 1.297 RESID 10 (F): HA 4.782 4.782 4.223 0.559 RESID 11 (Q): N 118.042 118.042 115.673 2.369 RESID 11 (Q): HA 3.963 3.963 4.087 -0.124 RESID 12 (D): N 120.313 120.313 115.277 5.036 RESID 12 (D): HA 4.503 4.503 4.549 -0.046 RESID 13 (T): N 118.013 118.013 117.221 0.792 RESID 13 (T): HA 4.090 4.090 3.620 0.470 RESID 14 (K): N 119.942 119.942 119.452 0.490 RESID 14 (K): HA 4.161 4.161 4.412 -0.251 RESID 15 (V): N 120.212 120.212 121.662 -1.450 RESID 15 (V): HA 3.888 3.888 3.943 -0.055 RESID 16 (Y): N 126.887 126.887 120.484 6.403 RESID 16 (Y): HA 4.683 4.683 5.240 -0.557 RESID 17 (C): N 120.474 120.474 118.876 1.598 RESID 17 (C): HA 4.948 4.948 4.881 0.067 RESID 18 (T): N 113.766 113.766 112.546 1.220 RESID 18 (T): HA 4.656 4.656 5.031 -0.375 RESID 19 (R): N 116.621 116.621 119.692 -3.071 RESID 19 (R): HA 4.314 4.314 4.408 -0.094 RESID 20 (E): N 121.887 121.887 122.719 -0.832 RESID 20 (E): HA 4.111 4.111 4.338 -0.227 RESID 21 (S): N 118.596 118.596 118.376 0.220 RESID 21 (S): HA 3.858 3.858 4.379 -0.521 RESID 22 (N): N 122.807 122.807 124.021 -1.214 RESID 22 (N): HA 5.019 5.019 4.938 0.081 RESID 24 (H): N 121.461 121.461 122.624 -1.163 RESID 24 (H): HA 4.129 4.129 5.418 -1.289 RESID 25 (C): N 122.306 122.306 125.148 -2.842 RESID 25 (C): HA 5.096 5.096 5.363 -0.267 RESID 26 (G): N 116.561 116.561 115.454 1.107 RESID 27 (S): N 116.705 116.705 116.954 -0.249 RESID 27 (S): HA 3.999 3.999 4.150 -0.151 RESID 28 (D): N 121.184 121.184 118.949 2.235 RESID 28 (D): HA 4.477 4.477 4.612 -0.135 RESID 29 (G): N 109.717 109.717 107.493 2.224 RESID 30 (Q): N 119.919 119.919 119.966 -0.047 RESID 30 (Q): HA 4.294 4.294 4.342 -0.048 RESID 31 (T): N 120.852 120.852 117.068 3.784 RESID 31 (T): HA 4.612 4.612 5.474 -0.862 RESID 32 (Y): N 129.107 129.107 125.331 3.776 RESID 32 (Y): HA 4.485 4.485 4.594 -0.109 RESID 33 (G): N 109.097 109.097 109.356 -0.259 RESID 34 (N): N 109.942 109.942 113.028 -3.086 RESID 34 (N): HA 5.064 5.064 5.100 -0.036 RESID 35 (K): N 119.128 119.128 119.381 -0.253 RESID 35 (K): HA 3.029 3.029 4.352 -1.323 RESID 36 (C): N 119.799 119.799 118.461 1.338 RESID 36 (C): HA 2.569 2.569 4.253 -1.684 RESID 37 (A): N 122.356 122.356 122.835 -0.479 RESID 37 (A): HA 3.879 3.879 3.946 -0.067 RESID 38 (F): N 119.315 119.315 116.111 3.204 RESID 38 (F): HA 3.588 3.588 4.189 -0.601 RESID 39 (C): N 117.511 117.511 120.860 -3.349 RESID 39 (C): HA 3.986 3.986 3.977 0.009 RESID 40 (K): N 119.465 119.465 120.088 -0.623 RESID 40 (K): HA 3.854 3.854 4.325 -0.471 RESID 41 (A): N 123.083 123.083 121.459 1.624 RESID 41 (A): HA 4.052 4.052 4.265 -0.213 RESID 42 (I): N 120.832 120.832 120.544 0.288 RESID 42 (I): HA 3.210 3.210 3.593 -0.383 RESID 43 (V): N 121.341 121.341 119.256 2.085 RESID 43 (V): HA 3.690 3.690 3.564 0.126 RESID 44 (K): N 122.202 122.202 117.757 4.445 RESID 44 (K): HA 4.074 4.074 4.215 -0.141 RESID 45 (S): N 111.517 111.517 112.573 -1.056 RESID 45 (S): HA 4.475 4.475 4.405 0.070 RESID 46 (G): N 112.139 112.139 106.532 5.607 RESID 47 (G): N 105.513 105.513 109.207 -3.694 RESID 48 (K): N 118.918 118.918 119.871 -0.953 RESID 48 (K): HA 4.147 4.147 3.932 0.215 RESID 49 (I): N 118.074 118.074 119.471 -1.397 RESID 49 (I): HA 3.963 3.963 3.843 0.120 RESID 50 (S): N 118.567 118.567 119.840 -1.273 RESID 50 (S): HA 4.677 4.677 4.506 0.171 RESID 51 (L): N 121.924 121.924 121.490 0.434 RESID 51 (L): HA 4.336 4.336 4.394 -0.058 RESID 52 (K): N 131.859 131.859 126.219 5.640 RESID 52 (K): HA 4.315 4.315 4.273 0.042 RESID 53 (H): N 107.367 107.367 117.117 -9.750 RESID 53 (H): HA 4.880 4.880 5.011 -0.131 RESID 55 (G): N 114.104 114.104 113.195 0.909 RESID 56 (K): N 113.793 113.793 118.053 -4.260 RESID 56 (K): HA 3.978 3.978 4.321 -0.343 N HA C CA CB H RESID 3 (G): -3.966 ----- ----- ----- ----- ----- RESID 4 (Q): -5.314 0.224 ----- ----- ----- ----- RESID 5 (V): 0.453 -0.450 ----- ----- ----- ----- RESID 6 (D): 1.749 ----- ----- ----- ----- ----- RESID 7 (C): 1.911 0.306 ----- ----- ----- ----- RESID 8 (G): 2.304 ----- ----- ----- ----- ----- RESID 9 (E): 0.039 -0.068 ----- ----- ----- ----- RESID 10 (F): 1.297 0.559 ----- ----- ----- ----- RESID 11 (Q): 2.369 -0.124 ----- ----- ----- ----- RESID 12 (D): 5.036 -0.046 ----- ----- ----- ----- RESID 13 (T): 0.792 0.470 ----- ----- ----- ----- RESID 14 (K): 0.490 -0.251 ----- ----- ----- ----- RESID 15 (V): -1.450 -0.055 ----- ----- ----- ----- RESID 16 (Y): 6.403 -0.557 ----- ----- ----- ----- RESID 17 (C): 1.598 0.067 ----- ----- ----- ----- RESID 18 (T): 1.220 -0.375 ----- ----- ----- ----- RESID 19 (R): -3.071 -0.094 ----- ----- ----- ----- RESID 20 (E): -0.832 -0.227 ----- ----- ----- ----- RESID 21 (S): 0.220 -0.521 ----- ----- ----- ----- RESID 22 (N): -1.214 0.081 ----- ----- ----- ----- RESID 24 (H): -1.163 -1.289 ----- ----- ----- ----- RESID 25 (C): -2.842 -0.267 ----- ----- ----- ----- RESID 26 (G): 1.107 ----- ----- ----- ----- ----- RESID 27 (S): -0.249 -0.151 ----- ----- ----- ----- RESID 28 (D): 2.235 -0.135 ----- ----- ----- ----- RESID 29 (G): 2.224 ----- ----- ----- ----- ----- RESID 30 (Q): -0.047 -0.048 ----- ----- ----- ----- RESID 31 (T): 3.784 -0.862 ----- ----- ----- ----- RESID 32 (Y): 3.776 -0.109 ----- ----- ----- ----- RESID 33 (G): -0.259 ----- ----- ----- ----- ----- RESID 34 (N): -3.086 -0.036 ----- ----- ----- ----- RESID 35 (K): -0.253 -1.323 ----- ----- ----- ----- RESID 36 (C): 1.338 -1.684 ----- ----- ----- ----- RESID 37 (A): -0.479 -0.067 ----- ----- ----- ----- RESID 38 (F): 3.204 -0.601 ----- ----- ----- ----- RESID 39 (C): -3.349 0.009 ----- ----- ----- ----- RESID 40 (K): -0.623 -0.471 ----- ----- ----- ----- RESID 41 (A): 1.624 -0.213 ----- ----- ----- ----- RESID 42 (I): 0.288 -0.383 ----- ----- ----- ----- RESID 43 (V): 2.085 0.126 ----- ----- ----- ----- RESID 44 (K): 4.445 -0.141 ----- ----- ----- ----- RESID 45 (S): -1.056 0.070 ----- ----- ----- ----- RESID 46 (G): 5.607 ----- ----- ----- ----- ----- RESID 47 (G): -3.694 ----- ----- ----- ----- ----- RESID 48 (K): -0.953 0.215 ----- ----- ----- ----- RESID 49 (I): -1.397 0.120 ----- ----- ----- ----- RESID 50 (S): -1.273 0.171 ----- ----- ----- ----- RESID 51 (L): 0.434 -0.058 ----- ----- ----- ----- RESID 52 (K): 5.640 0.042 ----- ----- ----- ----- RESID 53 (H): -9.750 -0.131 ----- ----- ----- ----- RESID 55 (G): 0.909 ----- ----- ----- ----- ----- RESID 56 (K): -4.260 -0.343 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 53 Average Difference: -0.230 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 52 Average Difference: 0.111 +/- 0.459 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 113.777 -4.522 RESID 3 (G): N 108.760 108.760 110.557 -1.797 RESID 4 (Q): N 119.481 119.481 122.077 -2.596 RESID 4 (Q): HA 4.396 4.396 4.220 0.176 RESID 5 (V): N 121.615 121.615 122.145 -0.530 RESID 5 (V): HA 4.125 4.125 4.133 -0.008 RESID 6 (D): N 125.372 125.372 125.507 -0.135 RESID 7 (C): N 123.728 123.728 122.613 1.115 RESID 7 (C): HA 5.026 5.026 4.278 0.748 RESID 8 (G): N 111.717 111.717 108.255 3.462 RESID 9 (E): N 119.502 119.502 122.878 -3.376 RESID 9 (E): HA 4.041 4.041 4.285 -0.244 RESID 10 (F): N 116.513 116.513 114.985 1.528 RESID 10 (F): HA 4.782 4.782 4.187 0.595 RESID 11 (Q): N 118.042 118.042 115.678 2.364 RESID 11 (Q): HA 3.963 3.963 4.558 -0.595 RESID 12 (D): N 120.313 120.313 120.886 -0.573 RESID 12 (D): HA 4.503 4.503 4.713 -0.210 RESID 13 (T): N 118.013 118.013 118.926 -0.913 RESID 13 (T): HA 4.090 4.090 3.826 0.264 RESID 14 (K): N 119.942 119.942 118.294 1.648 RESID 14 (K): HA 4.161 4.161 4.479 -0.318 RESID 15 (V): N 120.212 120.212 120.634 -0.422 RESID 15 (V): HA 3.888 3.888 4.229 -0.341 RESID 16 (Y): N 126.887 126.887 123.495 3.392 RESID 16 (Y): HA 4.683 4.683 5.095 -0.412 RESID 17 (C): N 120.474 120.474 118.813 1.661 RESID 17 (C): HA 4.948 4.948 4.307 0.641 RESID 18 (T): N 113.766 113.766 116.510 -2.744 RESID 18 (T): HA 4.656 4.656 4.708 -0.052 RESID 19 (R): N 116.621 116.621 120.319 -3.698 RESID 19 (R): HA 4.314 4.314 4.187 0.127 RESID 20 (E): N 121.887 121.887 122.265 -0.378 RESID 20 (E): HA 4.111 4.111 4.380 -0.269 RESID 21 (S): N 118.596 118.596 118.467 0.129 RESID 21 (S): HA 3.858 3.858 4.474 -0.616 RESID 22 (N): N 122.807 122.807 122.171 0.636 RESID 22 (N): HA 5.019 5.019 5.003 0.017 RESID 24 (H): N 121.461 121.461 121.960 -0.499 RESID 24 (H): HA 4.129 4.129 5.269 -1.140 RESID 25 (C): N 122.306 122.306 125.580 -3.274 RESID 25 (C): HA 5.096 5.096 5.204 -0.108 RESID 26 (G): N 116.561 116.561 113.991 2.570 RESID 27 (S): N 116.705 116.705 115.465 1.240 RESID 27 (S): HA 3.999 3.999 4.341 -0.342 RESID 28 (D): N 121.184 121.184 119.975 1.209 RESID 28 (D): HA 4.477 4.477 4.620 -0.143 RESID 29 (G): N 109.717 109.717 108.124 1.593 RESID 30 (Q): N 119.919 119.919 120.558 -0.639 RESID 30 (Q): HA 4.294 4.294 4.403 -0.109 RESID 31 (T): N 120.852 120.852 117.178 3.674 RESID 31 (T): HA 4.612 4.612 4.960 -0.348 RESID 32 (Y): N 129.107 129.107 126.375 2.732 RESID 32 (Y): HA 4.485 4.485 4.735 -0.250 RESID 33 (G): N 109.097 109.097 109.656 -0.559 RESID 34 (N): N 109.942 109.942 113.638 -3.696 RESID 34 (N): HA 5.064 5.064 4.866 0.198 RESID 35 (K): N 119.128 119.128 120.138 -1.010 RESID 35 (K): HA 3.029 3.029 3.994 -0.965 RESID 36 (C): N 119.799 119.799 118.142 1.657 RESID 36 (C): HA 2.569 2.569 4.085 -1.516 RESID 37 (A): N 122.356 122.356 123.953 -1.597 RESID 37 (A): HA 3.879 3.879 4.150 -0.271 RESID 38 (F): N 119.315 119.315 117.532 1.783 RESID 38 (F): HA 3.588 3.588 3.779 -0.191 RESID 39 (C): N 117.511 117.511 120.914 -3.403 RESID 39 (C): HA 3.986 3.986 3.706 0.280 RESID 40 (K): N 119.465 119.465 119.845 -0.380 RESID 40 (K): HA 3.854 3.854 3.822 0.032 RESID 41 (A): N 123.083 123.083 121.490 1.593 RESID 41 (A): HA 4.052 4.052 3.954 0.098 RESID 42 (I): N 120.832 120.832 119.148 1.684 RESID 42 (I): HA 3.210 3.210 3.380 -0.170 RESID 43 (V): N 121.341 121.341 120.798 0.543 RESID 43 (V): HA 3.690 3.690 3.586 0.104 RESID 44 (K): N 122.202 122.202 117.179 5.023 RESID 44 (K): HA 4.074 4.074 4.066 0.008 RESID 45 (S): N 111.517 111.517 111.845 -0.328 RESID 45 (S): HA 4.475 4.475 4.558 -0.083 RESID 46 (G): N 112.139 112.139 107.602 4.537 RESID 47 (G): N 105.513 105.513 107.155 -1.642 RESID 48 (K): N 118.918 118.918 119.869 -0.951 RESID 48 (K): HA 4.147 4.147 4.201 -0.054 RESID 49 (I): N 118.074 118.074 120.110 -2.036 RESID 49 (I): HA 3.963 3.963 4.004 -0.041 RESID 50 (S): N 118.567 118.567 117.760 0.807 RESID 50 (S): HA 4.677 4.677 4.816 -0.139 RESID 51 (L): N 121.924 121.924 122.354 -0.430 RESID 51 (L): HA 4.336 4.336 4.415 -0.079 RESID 52 (K): N 131.859 131.859 126.686 5.173 RESID 52 (K): HA 4.315 4.315 4.185 0.130 RESID 53 (H): N 107.367 107.367 116.485 -9.118 RESID 53 (H): HA 4.880 4.880 4.903 -0.023 RESID 55 (G): N 114.104 114.104 113.206 0.898 RESID 56 (K): N 113.793 113.793 118.990 -5.197 RESID 56 (K): HA 3.978 3.978 4.161 -0.183 N HA C CA CB H RESID 3 (G): -1.797 ----- ----- ----- ----- ----- RESID 4 (Q): -2.596 0.176 ----- ----- ----- ----- RESID 5 (V): -0.530 -0.008 ----- ----- ----- ----- RESID 6 (D): -0.135 ----- ----- ----- ----- ----- RESID 7 (C): 1.115 0.748 ----- ----- ----- ----- RESID 8 (G): 3.462 ----- ----- ----- ----- ----- RESID 9 (E): -3.376 -0.244 ----- ----- ----- ----- RESID 10 (F): 1.528 0.595 ----- ----- ----- ----- RESID 11 (Q): 2.364 -0.595 ----- ----- ----- ----- RESID 12 (D): -0.573 -0.210 ----- ----- ----- ----- RESID 13 (T): -0.913 0.264 ----- ----- ----- ----- RESID 14 (K): 1.648 -0.318 ----- ----- ----- ----- RESID 15 (V): -0.422 -0.341 ----- ----- ----- ----- RESID 16 (Y): 3.392 -0.412 ----- ----- ----- ----- RESID 17 (C): 1.661 0.641 ----- ----- ----- ----- RESID 18 (T): -2.744 -0.052 ----- ----- ----- ----- RESID 19 (R): -3.698 0.127 ----- ----- ----- ----- RESID 20 (E): -0.378 -0.269 ----- ----- ----- ----- RESID 21 (S): 0.129 -0.616 ----- ----- ----- ----- RESID 22 (N): 0.636 0.017 ----- ----- ----- ----- RESID 24 (H): -0.499 -1.140 ----- ----- ----- ----- RESID 25 (C): -3.274 -0.108 ----- ----- ----- ----- RESID 26 (G): 2.570 ----- ----- ----- ----- ----- RESID 27 (S): 1.240 -0.342 ----- ----- ----- ----- RESID 28 (D): 1.209 -0.143 ----- ----- ----- ----- RESID 29 (G): 1.593 ----- ----- ----- ----- ----- RESID 30 (Q): -0.639 -0.109 ----- ----- ----- ----- RESID 31 (T): 3.674 -0.348 ----- ----- ----- ----- RESID 32 (Y): 2.732 -0.250 ----- ----- ----- ----- RESID 33 (G): -0.559 ----- ----- ----- ----- ----- RESID 34 (N): -3.696 0.198 ----- ----- ----- ----- RESID 35 (K): -1.010 -0.965 ----- ----- ----- ----- RESID 36 (C): 1.657 -1.516 ----- ----- ----- ----- RESID 37 (A): -1.597 -0.271 ----- ----- ----- ----- RESID 38 (F): 1.783 -0.191 ----- ----- ----- ----- RESID 39 (C): -3.403 0.280 ----- ----- ----- ----- RESID 40 (K): -0.380 0.032 ----- ----- ----- ----- RESID 41 (A): 1.593 0.098 ----- ----- ----- ----- RESID 42 (I): 1.684 -0.170 ----- ----- ----- ----- RESID 43 (V): 0.543 0.104 ----- ----- ----- ----- RESID 44 (K): 5.023 0.008 ----- ----- ----- ----- RESID 45 (S): -0.328 -0.083 ----- ----- ----- ----- RESID 46 (G): 4.537 ----- ----- ----- ----- ----- RESID 47 (G): -1.642 ----- ----- ----- ----- ----- RESID 48 (K): -0.951 -0.054 ----- ----- ----- ----- RESID 49 (I): -2.036 -0.041 ----- ----- ----- ----- RESID 50 (S): 0.807 -0.139 ----- ----- ----- ----- RESID 51 (L): -0.430 -0.079 ----- ----- ----- ----- RESID 52 (K): 5.173 0.130 ----- ----- ----- ----- RESID 53 (H): -9.118 -0.023 ----- ----- ----- ----- RESID 55 (G): 0.898 ----- ----- ----- ----- ----- RESID 56 (K): -5.197 -0.183 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 53 Average Difference: 0.072 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 52 Average Difference: 0.030 +/- 0.460 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 112.608 -3.353 RESID 3 (G): N 108.760 108.760 109.034 -0.274 RESID 4 (Q): N 119.481 119.481 120.369 -0.888 RESID 4 (Q): HA 4.396 4.396 4.401 -0.005 RESID 5 (V): N 121.615 121.615 121.223 0.392 RESID 5 (V): HA 4.125 4.125 4.200 -0.075 RESID 6 (D): N 125.372 125.372 121.509 3.863 RESID 7 (C): N 123.728 123.728 123.520 0.208 RESID 7 (C): HA 5.026 5.026 4.066 0.960 RESID 8 (G): N 111.717 111.717 115.608 -3.891 RESID 9 (E): N 119.502 119.502 121.437 -1.935 RESID 9 (E): HA 4.041 4.041 4.358 -0.317 RESID 10 (F): N 116.513 116.513 119.105 -2.592 RESID 10 (F): HA 4.782 4.782 4.164 0.618 RESID 11 (Q): N 118.042 118.042 116.099 1.943 RESID 11 (Q): HA 3.963 3.963 3.976 -0.013 RESID 12 (D): N 120.313 120.313 114.403 5.910 RESID 12 (D): HA 4.503 4.503 4.499 0.004 RESID 13 (T): N 118.013 118.013 114.394 3.619 RESID 13 (T): HA 4.090 4.090 3.749 0.341 RESID 14 (K): N 119.942 119.942 121.214 -1.272 RESID 14 (K): HA 4.161 4.161 4.586 -0.425 RESID 15 (V): N 120.212 120.212 123.472 -3.260 RESID 15 (V): HA 3.888 3.888 4.121 -0.233 RESID 16 (Y): N 126.887 126.887 121.651 5.236 RESID 16 (Y): HA 4.683 4.683 5.445 -0.762 RESID 17 (C): N 120.474 120.474 120.101 0.373 RESID 17 (C): HA 4.948 4.948 4.686 0.262 RESID 18 (T): N 113.766 113.766 112.077 1.689 RESID 18 (T): HA 4.656 4.656 4.774 -0.118 RESID 19 (R): N 116.621 116.621 119.334 -2.713 RESID 19 (R): HA 4.314 4.314 4.413 -0.099 RESID 20 (E): N 121.887 121.887 120.855 1.032 RESID 20 (E): HA 4.111 4.111 4.379 -0.268 RESID 21 (S): N 118.596 118.596 117.451 1.145 RESID 21 (S): HA 3.858 3.858 4.439 -0.581 RESID 22 (N): N 122.807 122.807 124.821 -2.014 RESID 22 (N): HA 5.019 5.019 4.934 0.085 RESID 24 (H): N 121.461 121.461 124.787 -3.326 RESID 24 (H): HA 4.129 4.129 5.200 -1.071 RESID 25 (C): N 122.306 122.306 124.987 -2.681 RESID 25 (C): HA 5.096 5.096 4.802 0.294 RESID 26 (G): N 116.561 116.561 115.340 1.221 RESID 27 (S): N 116.705 116.705 118.220 -1.515 RESID 27 (S): HA 3.999 3.999 4.227 -0.228 RESID 28 (D): N 121.184 121.184 118.008 3.176 RESID 28 (D): HA 4.477 4.477 4.776 -0.299 RESID 29 (G): N 109.717 109.717 107.646 2.071 RESID 30 (Q): N 119.919 119.919 120.821 -0.902 RESID 30 (Q): HA 4.294 4.294 4.166 0.128 RESID 31 (T): N 120.852 120.852 118.898 1.954 RESID 31 (T): HA 4.612 4.612 5.263 -0.651 RESID 32 (Y): N 129.107 129.107 124.885 4.222 RESID 32 (Y): HA 4.485 4.485 4.680 -0.195 RESID 33 (G): N 109.097 109.097 108.559 0.538 RESID 34 (N): N 109.942 109.942 113.844 -3.902 RESID 34 (N): HA 5.064 5.064 5.055 0.009 RESID 35 (K): N 119.128 119.128 119.297 -0.169 RESID 35 (K): HA 3.029 3.029 4.118 -1.089 RESID 36 (C): N 119.799 119.799 117.303 2.496 RESID 36 (C): HA 2.569 2.569 4.161 -1.592 RESID 37 (A): N 122.356 122.356 122.147 0.209 RESID 37 (A): HA 3.879 3.879 3.894 -0.015 RESID 38 (F): N 119.315 119.315 114.260 5.055 RESID 38 (F): HA 3.588 3.588 4.345 -0.757 RESID 39 (C): N 117.511 117.511 121.044 -3.533 RESID 39 (C): HA 3.986 3.986 3.934 0.052 RESID 40 (K): N 119.465 119.465 119.618 -0.153 RESID 40 (K): HA 3.854 3.854 4.043 -0.189 RESID 41 (A): N 123.083 123.083 121.016 2.067 RESID 41 (A): HA 4.052 4.052 4.164 -0.112 RESID 42 (I): N 120.832 120.832 120.161 0.671 RESID 42 (I): HA 3.210 3.210 3.380 -0.170 RESID 43 (V): N 121.341 121.341 118.019 3.322 RESID 43 (V): HA 3.690 3.690 3.582 0.108 RESID 44 (K): N 122.202 122.202 118.534 3.668 RESID 44 (K): HA 4.074 4.074 4.250 -0.176 RESID 45 (S): N 111.517 111.517 113.961 -2.444 RESID 45 (S): HA 4.475 4.475 4.484 -0.009 RESID 46 (G): N 112.139 112.139 107.925 4.214 RESID 47 (G): N 105.513 105.513 108.025 -2.512 RESID 48 (K): N 118.918 118.918 119.812 -0.894 RESID 48 (K): HA 4.147 4.147 3.983 0.164 RESID 49 (I): N 118.074 118.074 117.982 0.092 RESID 49 (I): HA 3.963 3.963 4.058 -0.095 RESID 50 (S): N 118.567 118.567 121.514 -2.947 RESID 50 (S): HA 4.677 4.677 4.721 -0.044 RESID 51 (L): N 121.924 121.924 121.384 0.540 RESID 51 (L): HA 4.336 4.336 4.465 -0.129 RESID 52 (K): N 131.859 131.859 126.919 4.940 RESID 52 (K): HA 4.315 4.315 4.435 -0.120 RESID 53 (H): N 107.367 107.367 117.481 -10.114 RESID 53 (H): HA 4.880 4.880 4.920 -0.040 RESID 55 (G): N 114.104 114.104 113.354 0.750 RESID 56 (K): N 113.793 113.793 119.442 -5.649 RESID 56 (K): HA 3.978 3.978 4.139 -0.161 N HA C CA CB H RESID 3 (G): -0.274 ----- ----- ----- ----- ----- RESID 4 (Q): -0.888 -0.005 ----- ----- ----- ----- RESID 5 (V): 0.392 -0.075 ----- ----- ----- ----- RESID 6 (D): 3.863 ----- ----- ----- ----- ----- RESID 7 (C): 0.208 0.960 ----- ----- ----- ----- RESID 8 (G): -3.891 ----- ----- ----- ----- ----- RESID 9 (E): -1.935 -0.317 ----- ----- ----- ----- RESID 10 (F): -2.592 0.618 ----- ----- ----- ----- RESID 11 (Q): 1.943 -0.013 ----- ----- ----- ----- RESID 12 (D): 5.910 0.004 ----- ----- ----- ----- RESID 13 (T): 3.619 0.341 ----- ----- ----- ----- RESID 14 (K): -1.272 -0.425 ----- ----- ----- ----- RESID 15 (V): -3.260 -0.233 ----- ----- ----- ----- RESID 16 (Y): 5.236 -0.762 ----- ----- ----- ----- RESID 17 (C): 0.373 0.262 ----- ----- ----- ----- RESID 18 (T): 1.689 -0.118 ----- ----- ----- ----- RESID 19 (R): -2.713 -0.099 ----- ----- ----- ----- RESID 20 (E): 1.032 -0.268 ----- ----- ----- ----- RESID 21 (S): 1.145 -0.581 ----- ----- ----- ----- RESID 22 (N): -2.014 0.085 ----- ----- ----- ----- RESID 24 (H): -3.326 -1.071 ----- ----- ----- ----- RESID 25 (C): -2.681 0.294 ----- ----- ----- ----- RESID 26 (G): 1.221 ----- ----- ----- ----- ----- RESID 27 (S): -1.515 -0.228 ----- ----- ----- ----- RESID 28 (D): 3.176 -0.299 ----- ----- ----- ----- RESID 29 (G): 2.071 ----- ----- ----- ----- ----- RESID 30 (Q): -0.902 0.128 ----- ----- ----- ----- RESID 31 (T): 1.954 -0.651 ----- ----- ----- ----- RESID 32 (Y): 4.222 -0.195 ----- ----- ----- ----- RESID 33 (G): 0.538 ----- ----- ----- ----- ----- RESID 34 (N): -3.902 0.009 ----- ----- ----- ----- RESID 35 (K): -0.169 -1.089 ----- ----- ----- ----- RESID 36 (C): 2.496 -1.592 ----- ----- ----- ----- RESID 37 (A): 0.209 -0.015 ----- ----- ----- ----- RESID 38 (F): 5.055 -0.757 ----- ----- ----- ----- RESID 39 (C): -3.533 0.052 ----- ----- ----- ----- RESID 40 (K): -0.153 -0.189 ----- ----- ----- ----- RESID 41 (A): 2.067 -0.112 ----- ----- ----- ----- RESID 42 (I): 0.671 -0.170 ----- ----- ----- ----- RESID 43 (V): 3.322 0.108 ----- ----- ----- ----- RESID 44 (K): 3.668 -0.176 ----- ----- ----- ----- RESID 45 (S): -2.444 -0.009 ----- ----- ----- ----- RESID 46 (G): 4.214 ----- ----- ----- ----- ----- RESID 47 (G): -2.512 ----- ----- ----- ----- ----- RESID 48 (K): -0.894 0.164 ----- ----- ----- ----- RESID 49 (I): 0.092 -0.095 ----- ----- ----- ----- RESID 50 (S): -2.947 -0.044 ----- ----- ----- ----- RESID 51 (L): 0.540 -0.129 ----- ----- ----- ----- RESID 52 (K): 4.940 -0.120 ----- ----- ----- ----- RESID 53 (H): -10.114 -0.040 ----- ----- ----- ----- RESID 55 (G): 0.750 ----- ----- ----- ----- ----- RESID 56 (K): -5.649 -0.161 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 53 Average Difference: -0.069 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 52 Average Difference: 0.080 +/- 0.457 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 109.355 -0.100 RESID 3 (G): N 108.760 108.760 109.776 -1.016 RESID 4 (Q): N 119.481 119.481 123.238 -3.757 RESID 4 (Q): HA 4.396 4.396 4.323 0.073 RESID 5 (V): N 121.615 121.615 119.274 2.341 RESID 5 (V): HA 4.125 4.125 4.185 -0.060 RESID 6 (D): N 125.372 125.372 124.545 0.827 RESID 7 (C): N 123.728 123.728 122.169 1.559 RESID 7 (C): HA 5.026 5.026 4.712 0.314 RESID 8 (G): N 111.717 111.717 110.230 1.487 RESID 9 (E): N 119.502 119.502 119.416 0.086 RESID 9 (E): HA 4.041 4.041 4.215 -0.174 RESID 10 (F): N 116.513 116.513 118.514 -2.001 RESID 10 (F): HA 4.782 4.782 4.268 0.514 RESID 11 (Q): N 118.042 118.042 119.428 -1.386 RESID 11 (Q): HA 3.963 3.963 4.000 -0.037 RESID 12 (D): N 120.313 120.313 115.720 4.593 RESID 12 (D): HA 4.503 4.503 4.613 -0.110 RESID 13 (T): N 118.013 118.013 115.134 2.879 RESID 13 (T): HA 4.090 4.090 2.987 1.103 RESID 14 (K): N 119.942 119.942 118.253 1.689 RESID 14 (K): HA 4.161 4.161 4.438 -0.277 RESID 15 (V): N 120.212 120.212 124.162 -3.950 RESID 15 (V): HA 3.888 3.888 4.051 -0.163 RESID 16 (Y): N 126.887 126.887 122.216 4.671 RESID 16 (Y): HA 4.683 4.683 5.121 -0.438 RESID 17 (C): N 120.474 120.474 119.865 0.609 RESID 17 (C): HA 4.948 4.948 4.530 0.418 RESID 18 (T): N 113.766 113.766 112.081 1.685 RESID 18 (T): HA 4.656 4.656 4.256 0.400 RESID 19 (R): N 116.621 116.621 119.761 -3.140 RESID 19 (R): HA 4.314 4.314 4.472 -0.158 RESID 20 (E): N 121.887 121.887 120.149 1.738 RESID 20 (E): HA 4.111 4.111 4.519 -0.408 RESID 21 (S): N 118.596 118.596 116.273 2.323 RESID 21 (S): HA 3.858 3.858 4.495 -0.637 RESID 22 (N): N 122.807 122.807 124.301 -1.494 RESID 22 (N): HA 5.019 5.019 4.999 0.020 RESID 24 (H): N 121.461 121.461 122.289 -0.828 RESID 24 (H): HA 4.129 4.129 5.200 -1.071 RESID 25 (C): N 122.306 122.306 124.708 -2.402 RESID 25 (C): HA 5.096 5.096 5.035 0.061 RESID 26 (G): N 116.561 116.561 115.426 1.135 RESID 27 (S): N 116.705 116.705 116.141 0.564 RESID 27 (S): HA 3.999 3.999 4.219 -0.220 RESID 28 (D): N 121.184 121.184 120.319 0.865 RESID 28 (D): HA 4.477 4.477 4.542 -0.065 RESID 29 (G): N 109.717 109.717 108.629 1.088 RESID 30 (Q): N 119.919 119.919 121.482 -1.563 RESID 30 (Q): HA 4.294 4.294 4.440 -0.146 RESID 31 (T): N 120.852 120.852 119.032 1.820 RESID 31 (T): HA 4.612 4.612 5.270 -0.658 RESID 32 (Y): N 129.107 129.107 123.673 5.434 RESID 32 (Y): HA 4.485 4.485 4.865 -0.380 RESID 33 (G): N 109.097 109.097 109.567 -0.470 RESID 34 (N): N 109.942 109.942 112.897 -2.955 RESID 34 (N): HA 5.064 5.064 5.109 -0.045 RESID 35 (K): N 119.128 119.128 119.066 0.062 RESID 35 (K): HA 3.029 3.029 3.334 -0.305 RESID 36 (C): N 119.799 119.799 117.962 1.837 RESID 36 (C): HA 2.569 2.569 4.086 -1.517 RESID 37 (A): N 122.356 122.356 122.737 -0.381 RESID 37 (A): HA 3.879 3.879 4.125 -0.246 RESID 38 (F): N 119.315 119.315 108.842 10.473 RESID 38 (F): HA 3.588 3.588 4.811 -1.223 RESID 39 (C): N 117.511 117.511 122.756 -5.245 RESID 39 (C): HA 3.986 3.986 3.945 0.041 RESID 40 (K): N 119.465 119.465 120.146 -0.681 RESID 40 (K): HA 3.854 3.854 4.010 -0.156 RESID 41 (A): N 123.083 123.083 120.478 2.605 RESID 41 (A): HA 4.052 4.052 4.220 -0.168 RESID 42 (I): N 120.832 120.832 120.189 0.643 RESID 42 (I): HA 3.210 3.210 3.741 -0.531 RESID 43 (V): N 121.341 121.341 119.865 1.476 RESID 43 (V): HA 3.690 3.690 3.570 0.120 RESID 44 (K): N 122.202 122.202 118.752 3.450 RESID 44 (K): HA 4.074 4.074 4.122 -0.048 RESID 45 (S): N 111.517 111.517 112.596 -1.079 RESID 45 (S): HA 4.475 4.475 4.310 0.165 RESID 46 (G): N 112.139 112.139 104.288 7.851 RESID 47 (G): N 105.513 105.513 109.139 -3.626 RESID 48 (K): N 118.918 118.918 118.829 0.089 RESID 48 (K): HA 4.147 4.147 4.100 0.047 RESID 49 (I): N 118.074 118.074 119.649 -1.575 RESID 49 (I): HA 3.963 3.963 4.015 -0.052 RESID 50 (S): N 118.567 118.567 121.786 -3.219 RESID 50 (S): HA 4.677 4.677 4.766 -0.089 RESID 51 (L): N 121.924 121.924 122.128 -0.204 RESID 51 (L): HA 4.336 4.336 4.463 -0.127 RESID 52 (K): N 131.859 131.859 126.505 5.354 RESID 52 (K): HA 4.315 4.315 4.439 -0.124 RESID 53 (H): N 107.367 107.367 117.653 -10.286 RESID 53 (H): HA 4.880 4.880 4.971 -0.091 RESID 55 (G): N 114.104 114.104 113.596 0.508 RESID 56 (K): N 113.793 113.793 118.450 -4.657 RESID 56 (K): HA 3.978 3.978 4.305 -0.327 N HA C CA CB H RESID 3 (G): -1.016 ----- ----- ----- ----- ----- RESID 4 (Q): -3.757 0.073 ----- ----- ----- ----- RESID 5 (V): 2.341 -0.060 ----- ----- ----- ----- RESID 6 (D): 0.827 ----- ----- ----- ----- ----- RESID 7 (C): 1.559 0.314 ----- ----- ----- ----- RESID 8 (G): 1.487 ----- ----- ----- ----- ----- RESID 9 (E): 0.086 -0.174 ----- ----- ----- ----- RESID 10 (F): -2.001 0.514 ----- ----- ----- ----- RESID 11 (Q): -1.386 -0.037 ----- ----- ----- ----- RESID 12 (D): 4.593 -0.110 ----- ----- ----- ----- RESID 13 (T): 2.879 1.103 ----- ----- ----- ----- RESID 14 (K): 1.689 -0.277 ----- ----- ----- ----- RESID 15 (V): -3.950 -0.163 ----- ----- ----- ----- RESID 16 (Y): 4.671 -0.438 ----- ----- ----- ----- RESID 17 (C): 0.609 0.418 ----- ----- ----- ----- RESID 18 (T): 1.685 0.400 ----- ----- ----- ----- RESID 19 (R): -3.140 -0.158 ----- ----- ----- ----- RESID 20 (E): 1.738 -0.408 ----- ----- ----- ----- RESID 21 (S): 2.323 -0.637 ----- ----- ----- ----- RESID 22 (N): -1.494 0.020 ----- ----- ----- ----- RESID 24 (H): -0.828 -1.071 ----- ----- ----- ----- RESID 25 (C): -2.402 0.061 ----- ----- ----- ----- RESID 26 (G): 1.135 ----- ----- ----- ----- ----- RESID 27 (S): 0.564 -0.220 ----- ----- ----- ----- RESID 28 (D): 0.865 -0.065 ----- ----- ----- ----- RESID 29 (G): 1.088 ----- ----- ----- ----- ----- RESID 30 (Q): -1.563 -0.146 ----- ----- ----- ----- RESID 31 (T): 1.820 -0.658 ----- ----- ----- ----- RESID 32 (Y): 5.434 -0.380 ----- ----- ----- ----- RESID 33 (G): -0.470 ----- ----- ----- ----- ----- RESID 34 (N): -2.955 -0.045 ----- ----- ----- ----- RESID 35 (K): 0.062 -0.305 ----- ----- ----- ----- RESID 36 (C): 1.837 -1.517 ----- ----- ----- ----- RESID 37 (A): -0.381 -0.246 ----- ----- ----- ----- RESID 38 (F): 10.473 -1.223 ----- ----- ----- ----- RESID 39 (C): -5.245 0.041 ----- ----- ----- ----- RESID 40 (K): -0.681 -0.156 ----- ----- ----- ----- RESID 41 (A): 2.605 -0.168 ----- ----- ----- ----- RESID 42 (I): 0.643 -0.531 ----- ----- ----- ----- RESID 43 (V): 1.476 0.120 ----- ----- ----- ----- RESID 44 (K): 3.450 -0.048 ----- ----- ----- ----- RESID 45 (S): -1.079 0.165 ----- ----- ----- ----- RESID 46 (G): 7.851 ----- ----- ----- ----- ----- RESID 47 (G): -3.626 ----- ----- ----- ----- ----- RESID 48 (K): 0.089 0.047 ----- ----- ----- ----- RESID 49 (I): -1.575 -0.052 ----- ----- ----- ----- RESID 50 (S): -3.219 -0.089 ----- ----- ----- ----- RESID 51 (L): -0.204 -0.127 ----- ----- ----- ----- RESID 52 (K): 5.354 -0.124 ----- ----- ----- ----- RESID 53 (H): -10.286 -0.091 ----- ----- ----- ----- RESID 55 (G): 0.508 ----- ----- ----- ----- ----- RESID 56 (K): -4.657 -0.327 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.329 ppm Count: 53 Average Difference: -0.297 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 52 Average Difference: 0.071 +/- 0.455 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 108.166 1.089 RESID 3 (G): N 108.760 108.760 105.936 2.824 RESID 4 (Q): N 119.481 119.481 123.523 -4.042 RESID 4 (Q): HA 4.396 4.396 4.254 0.142 RESID 5 (V): N 121.615 121.615 126.481 -4.866 RESID 5 (V): HA 4.125 4.125 4.180 -0.055 RESID 6 (D): N 125.372 125.372 126.704 -1.332 RESID 7 (C): N 123.728 123.728 125.925 -2.197 RESID 7 (C): HA 5.026 5.026 4.659 0.367 RESID 8 (G): N 111.717 111.717 109.677 2.040 RESID 9 (E): N 119.502 119.502 120.734 -1.232 RESID 9 (E): HA 4.041 4.041 3.906 0.135 RESID 10 (F): N 116.513 116.513 116.026 0.487 RESID 10 (F): HA 4.782 4.782 4.722 0.060 RESID 11 (Q): N 118.042 118.042 118.573 -0.531 RESID 11 (Q): HA 3.963 3.963 4.153 -0.190 RESID 12 (D): N 120.313 120.313 112.716 7.597 RESID 12 (D): HA 4.503 4.503 4.682 -0.179 RESID 13 (T): N 118.013 118.013 113.002 5.011 RESID 13 (T): HA 4.090 4.090 4.425 -0.335 RESID 14 (K): N 119.942 119.942 121.626 -1.684 RESID 14 (K): HA 4.161 4.161 4.531 -0.370 RESID 15 (V): N 120.212 120.212 123.308 -3.096 RESID 15 (V): HA 3.888 3.888 4.014 -0.126 RESID 16 (Y): N 126.887 126.887 122.158 4.729 RESID 16 (Y): HA 4.683 4.683 4.755 -0.072 RESID 17 (C): N 120.474 120.474 115.430 5.044 RESID 17 (C): HA 4.948 4.948 5.033 -0.085 RESID 18 (T): N 113.766 113.766 112.255 1.511 RESID 18 (T): HA 4.656 4.656 4.733 -0.077 RESID 19 (R): N 116.621 116.621 122.697 -6.076 RESID 19 (R): HA 4.314 4.314 4.702 -0.388 RESID 20 (E): N 121.887 121.887 122.378 -0.491 RESID 20 (E): HA 4.111 4.111 4.459 -0.348 RESID 21 (S): N 118.596 118.596 115.971 2.625 RESID 21 (S): HA 3.858 3.858 4.376 -0.518 RESID 22 (N): N 122.807 122.807 121.894 0.913 RESID 22 (N): HA 5.019 5.019 5.182 -0.163 RESID 24 (H): N 121.461 121.461 119.347 2.114 RESID 24 (H): HA 4.129 4.129 5.102 -0.973 RESID 25 (C): N 122.306 122.306 125.719 -3.413 RESID 25 (C): HA 5.096 5.096 5.246 -0.150 RESID 26 (G): N 116.561 116.561 115.355 1.206 RESID 27 (S): N 116.705 116.705 116.362 0.343 RESID 27 (S): HA 3.999 3.999 4.243 -0.244 RESID 28 (D): N 121.184 121.184 120.616 0.568 RESID 28 (D): HA 4.477 4.477 4.574 -0.097 RESID 29 (G): N 109.717 109.717 108.327 1.390 RESID 30 (Q): N 119.919 119.919 121.608 -1.689 RESID 30 (Q): HA 4.294 4.294 4.162 0.132 RESID 31 (T): N 120.852 120.852 118.996 1.856 RESID 31 (T): HA 4.612 4.612 5.229 -0.617 RESID 32 (Y): N 129.107 129.107 126.319 2.788 RESID 32 (Y): HA 4.485 4.485 4.683 -0.198 RESID 33 (G): N 109.097 109.097 109.566 -0.469 RESID 34 (N): N 109.942 109.942 112.810 -2.868 RESID 34 (N): HA 5.064 5.064 5.513 -0.449 RESID 35 (K): N 119.128 119.128 120.085 -0.957 RESID 35 (K): HA 3.029 3.029 3.601 -0.572 RESID 36 (C): N 119.799 119.799 117.717 2.082 RESID 36 (C): HA 2.569 2.569 4.408 -1.839 RESID 37 (A): N 122.356 122.356 122.785 -0.429 RESID 37 (A): HA 3.879 3.879 4.120 -0.241 RESID 38 (F): N 119.315 119.315 115.009 4.306 RESID 38 (F): HA 3.588 3.588 4.280 -0.692 RESID 39 (C): N 117.511 117.511 121.887 -4.376 RESID 39 (C): HA 3.986 3.986 3.860 0.126 RESID 40 (K): N 119.465 119.465 120.136 -0.671 RESID 40 (K): HA 3.854 3.854 3.994 -0.140 RESID 41 (A): N 123.083 123.083 120.878 2.205 RESID 41 (A): HA 4.052 4.052 4.048 0.004 RESID 42 (I): N 120.832 120.832 119.648 1.184 RESID 42 (I): HA 3.210 3.210 3.357 -0.147 RESID 43 (V): N 121.341 121.341 118.168 3.173 RESID 43 (V): HA 3.690 3.690 3.780 -0.090 RESID 44 (K): N 122.202 122.202 120.031 2.171 RESID 44 (K): HA 4.074 4.074 4.168 -0.094 RESID 45 (S): N 111.517 111.517 113.006 -1.489 RESID 45 (S): HA 4.475 4.475 4.613 -0.138 RESID 46 (G): N 112.139 112.139 108.023 4.116 RESID 47 (G): N 105.513 105.513 106.899 -1.386 RESID 48 (K): N 118.918 118.918 119.344 -0.426 RESID 48 (K): HA 4.147 4.147 4.153 -0.006 RESID 49 (I): N 118.074 118.074 119.855 -1.781 RESID 49 (I): HA 3.963 3.963 4.124 -0.161 RESID 50 (S): N 118.567 118.567 120.507 -1.940 RESID 50 (S): HA 4.677 4.677 4.838 -0.161 RESID 51 (L): N 121.924 121.924 122.599 -0.675 RESID 51 (L): HA 4.336 4.336 4.512 -0.176 RESID 52 (K): N 131.859 131.859 128.174 3.685 RESID 52 (K): HA 4.315 4.315 4.342 -0.027 RESID 53 (H): N 107.367 107.367 112.582 -5.215 RESID 53 (H): HA 4.880 4.880 4.785 0.095 RESID 55 (G): N 114.104 114.104 109.211 4.893 RESID 56 (K): N 113.793 113.793 119.086 -5.293 RESID 56 (K): HA 3.978 3.978 4.135 -0.157 N HA C CA CB H RESID 3 (G): 2.824 ----- ----- ----- ----- ----- RESID 4 (Q): -4.042 0.142 ----- ----- ----- ----- RESID 5 (V): -4.866 -0.055 ----- ----- ----- ----- RESID 6 (D): -1.332 ----- ----- ----- ----- ----- RESID 7 (C): -2.197 0.367 ----- ----- ----- ----- RESID 8 (G): 2.040 ----- ----- ----- ----- ----- RESID 9 (E): -1.232 0.135 ----- ----- ----- ----- RESID 10 (F): 0.487 0.060 ----- ----- ----- ----- RESID 11 (Q): -0.531 -0.190 ----- ----- ----- ----- RESID 12 (D): 7.597 -0.179 ----- ----- ----- ----- RESID 13 (T): 5.011 -0.335 ----- ----- ----- ----- RESID 14 (K): -1.684 -0.370 ----- ----- ----- ----- RESID 15 (V): -3.096 -0.126 ----- ----- ----- ----- RESID 16 (Y): 4.729 -0.072 ----- ----- ----- ----- RESID 17 (C): 5.044 -0.085 ----- ----- ----- ----- RESID 18 (T): 1.511 -0.077 ----- ----- ----- ----- RESID 19 (R): -6.076 -0.388 ----- ----- ----- ----- RESID 20 (E): -0.491 -0.348 ----- ----- ----- ----- RESID 21 (S): 2.625 -0.518 ----- ----- ----- ----- RESID 22 (N): 0.913 -0.163 ----- ----- ----- ----- RESID 24 (H): 2.114 -0.973 ----- ----- ----- ----- RESID 25 (C): -3.413 -0.150 ----- ----- ----- ----- RESID 26 (G): 1.206 ----- ----- ----- ----- ----- RESID 27 (S): 0.343 -0.244 ----- ----- ----- ----- RESID 28 (D): 0.568 -0.097 ----- ----- ----- ----- RESID 29 (G): 1.390 ----- ----- ----- ----- ----- RESID 30 (Q): -1.689 0.132 ----- ----- ----- ----- RESID 31 (T): 1.856 -0.617 ----- ----- ----- ----- RESID 32 (Y): 2.788 -0.198 ----- ----- ----- ----- RESID 33 (G): -0.469 ----- ----- ----- ----- ----- RESID 34 (N): -2.868 -0.449 ----- ----- ----- ----- RESID 35 (K): -0.957 -0.572 ----- ----- ----- ----- RESID 36 (C): 2.082 -1.839 ----- ----- ----- ----- RESID 37 (A): -0.429 -0.241 ----- ----- ----- ----- RESID 38 (F): 4.306 -0.692 ----- ----- ----- ----- RESID 39 (C): -4.376 0.126 ----- ----- ----- ----- RESID 40 (K): -0.671 -0.140 ----- ----- ----- ----- RESID 41 (A): 2.205 0.004 ----- ----- ----- ----- RESID 42 (I): 1.184 -0.147 ----- ----- ----- ----- RESID 43 (V): 3.173 -0.090 ----- ----- ----- ----- RESID 44 (K): 2.171 -0.094 ----- ----- ----- ----- RESID 45 (S): -1.489 -0.138 ----- ----- ----- ----- RESID 46 (G): 4.116 ----- ----- ----- ----- ----- RESID 47 (G): -1.386 ----- ----- ----- ----- ----- RESID 48 (K): -0.426 -0.006 ----- ----- ----- ----- RESID 49 (I): -1.781 -0.161 ----- ----- ----- ----- RESID 50 (S): -1.940 -0.161 ----- ----- ----- ----- RESID 51 (L): -0.675 -0.176 ----- ----- ----- ----- RESID 52 (K): 3.685 -0.027 ----- ----- ----- ----- RESID 53 (H): -5.215 0.095 ----- ----- ----- ----- RESID 55 (G): 4.893 ----- ----- ----- ----- ----- RESID 56 (K): -5.293 -0.157 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 53 Average Difference: -0.251 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 52 Average Difference: 0.127 +/- 0.398 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 108.345 0.910 RESID 3 (G): N 108.760 108.760 107.186 1.574 RESID 4 (Q): N 119.481 119.481 118.924 0.557 RESID 4 (Q): HA 4.396 4.396 4.186 0.210 RESID 5 (V): N 121.615 121.615 120.777 0.838 RESID 5 (V): HA 4.125 4.125 3.659 0.466 RESID 6 (D): N 125.372 125.372 125.797 -0.425 RESID 7 (C): N 123.728 123.728 121.992 1.736 RESID 7 (C): HA 5.026 5.026 4.299 0.727 RESID 8 (G): N 111.717 111.717 110.329 1.388 RESID 9 (E): N 119.502 119.502 123.524 -4.022 RESID 9 (E): HA 4.041 4.041 4.335 -0.294 RESID 10 (F): N 116.513 116.513 121.142 -4.629 RESID 10 (F): HA 4.782 4.782 4.703 0.079 RESID 11 (Q): N 118.042 118.042 118.792 -0.750 RESID 11 (Q): HA 3.963 3.963 3.882 0.081 RESID 12 (D): N 120.313 120.313 117.331 2.982 RESID 12 (D): HA 4.503 4.503 4.566 -0.063 RESID 13 (T): N 118.013 118.013 122.843 -4.830 RESID 13 (T): HA 4.090 4.090 4.183 -0.093 RESID 14 (K): N 119.942 119.942 120.543 -0.601 RESID 14 (K): HA 4.161 4.161 4.416 -0.255 RESID 15 (V): N 120.212 120.212 122.907 -2.695 RESID 15 (V): HA 3.888 3.888 4.065 -0.177 RESID 16 (Y): N 126.887 126.887 120.952 5.935 RESID 16 (Y): HA 4.683 4.683 4.920 -0.237 RESID 17 (C): N 120.474 120.474 118.697 1.777 RESID 17 (C): HA 4.948 4.948 4.920 0.028 RESID 18 (T): N 113.766 113.766 115.401 -1.635 RESID 18 (T): HA 4.656 4.656 4.451 0.205 RESID 19 (R): N 116.621 116.621 120.072 -3.451 RESID 19 (R): HA 4.314 4.314 4.401 -0.087 RESID 20 (E): N 121.887 121.887 122.753 -0.866 RESID 20 (E): HA 4.111 4.111 4.210 -0.099 RESID 21 (S): N 118.596 118.596 119.129 -0.533 RESID 21 (S): HA 3.858 3.858 4.379 -0.521 RESID 22 (N): N 122.807 122.807 122.706 0.101 RESID 22 (N): HA 5.019 5.019 4.785 0.234 RESID 24 (H): N 121.461 121.461 120.678 0.783 RESID 24 (H): HA 4.129 4.129 5.046 -0.917 RESID 25 (C): N 122.306 122.306 125.865 -3.559 RESID 25 (C): HA 5.096 5.096 4.932 0.164 RESID 26 (G): N 116.561 116.561 114.816 1.745 RESID 27 (S): N 116.705 116.705 116.023 0.682 RESID 27 (S): HA 3.999 3.999 4.401 -0.402 RESID 28 (D): N 121.184 121.184 120.065 1.119 RESID 28 (D): HA 4.477 4.477 4.582 -0.105 RESID 29 (G): N 109.717 109.717 108.348 1.369 RESID 30 (Q): N 119.919 119.919 120.542 -0.623 RESID 30 (Q): HA 4.294 4.294 4.385 -0.091 RESID 31 (T): N 120.852 120.852 117.697 3.155 RESID 31 (T): HA 4.612 4.612 5.046 -0.434 RESID 32 (Y): N 129.107 129.107 126.921 2.186 RESID 32 (Y): HA 4.485 4.485 4.767 -0.282 RESID 33 (G): N 109.097 109.097 109.841 -0.744 RESID 34 (N): N 109.942 109.942 114.371 -4.429 RESID 34 (N): HA 5.064 5.064 5.142 -0.078 RESID 35 (K): N 119.128 119.128 119.940 -0.812 RESID 35 (K): HA 3.029 3.029 4.312 -1.283 RESID 36 (C): N 119.799 119.799 117.276 2.523 RESID 36 (C): HA 2.569 2.569 4.216 -1.647 RESID 37 (A): N 122.356 122.356 122.430 -0.074 RESID 37 (A): HA 3.879 3.879 3.935 -0.056 RESID 38 (F): N 119.315 119.315 117.707 1.608 RESID 38 (F): HA 3.588 3.588 4.341 -0.753 RESID 39 (C): N 117.511 117.511 120.654 -3.143 RESID 39 (C): HA 3.986 3.986 3.883 0.103 RESID 40 (K): N 119.465 119.465 120.334 -0.869 RESID 40 (K): HA 3.854 3.854 3.918 -0.064 RESID 41 (A): N 123.083 123.083 122.042 1.041 RESID 41 (A): HA 4.052 4.052 4.075 -0.023 RESID 42 (I): N 120.832 120.832 119.041 1.791 RESID 42 (I): HA 3.210 3.210 3.523 -0.313 RESID 43 (V): N 121.341 121.341 119.151 2.190 RESID 43 (V): HA 3.690 3.690 3.839 -0.149 RESID 44 (K): N 122.202 122.202 116.821 5.381 RESID 44 (K): HA 4.074 4.074 4.299 -0.225 RESID 45 (S): N 111.517 111.517 113.671 -2.154 RESID 45 (S): HA 4.475 4.475 4.305 0.170 RESID 46 (G): N 112.139 112.139 104.546 7.593 RESID 47 (G): N 105.513 105.513 108.453 -2.940 RESID 48 (K): N 118.918 118.918 118.640 0.278 RESID 48 (K): HA 4.147 4.147 4.066 0.081 RESID 49 (I): N 118.074 118.074 118.569 -0.495 RESID 49 (I): HA 3.963 3.963 4.047 -0.084 RESID 50 (S): N 118.567 118.567 119.545 -0.978 RESID 50 (S): HA 4.677 4.677 4.758 -0.081 RESID 51 (L): N 121.924 121.924 120.929 0.995 RESID 51 (L): HA 4.336 4.336 4.468 -0.132 RESID 52 (K): N 131.859 131.859 124.403 7.456 RESID 52 (K): HA 4.315 4.315 4.070 0.245 RESID 53 (H): N 107.367 107.367 115.860 -8.493 RESID 53 (H): HA 4.880 4.880 4.899 -0.019 RESID 55 (G): N 114.104 114.104 112.392 1.712 RESID 56 (K): N 113.793 113.793 118.878 -5.085 RESID 56 (K): HA 3.978 3.978 4.296 -0.318 N HA C CA CB H RESID 3 (G): 1.574 ----- ----- ----- ----- ----- RESID 4 (Q): 0.557 0.210 ----- ----- ----- ----- RESID 5 (V): 0.838 0.466 ----- ----- ----- ----- RESID 6 (D): -0.425 ----- ----- ----- ----- ----- RESID 7 (C): 1.736 0.727 ----- ----- ----- ----- RESID 8 (G): 1.388 ----- ----- ----- ----- ----- RESID 9 (E): -4.022 -0.294 ----- ----- ----- ----- RESID 10 (F): -4.629 0.079 ----- ----- ----- ----- RESID 11 (Q): -0.750 0.081 ----- ----- ----- ----- RESID 12 (D): 2.982 -0.063 ----- ----- ----- ----- RESID 13 (T): -4.830 -0.093 ----- ----- ----- ----- RESID 14 (K): -0.601 -0.255 ----- ----- ----- ----- RESID 15 (V): -2.695 -0.177 ----- ----- ----- ----- RESID 16 (Y): 5.935 -0.237 ----- ----- ----- ----- RESID 17 (C): 1.777 0.028 ----- ----- ----- ----- RESID 18 (T): -1.635 0.205 ----- ----- ----- ----- RESID 19 (R): -3.451 -0.087 ----- ----- ----- ----- RESID 20 (E): -0.866 -0.099 ----- ----- ----- ----- RESID 21 (S): -0.533 -0.521 ----- ----- ----- ----- RESID 22 (N): 0.101 0.234 ----- ----- ----- ----- RESID 24 (H): 0.783 -0.917 ----- ----- ----- ----- RESID 25 (C): -3.559 0.164 ----- ----- ----- ----- RESID 26 (G): 1.745 ----- ----- ----- ----- ----- RESID 27 (S): 0.682 -0.402 ----- ----- ----- ----- RESID 28 (D): 1.119 -0.105 ----- ----- ----- ----- RESID 29 (G): 1.369 ----- ----- ----- ----- ----- RESID 30 (Q): -0.623 -0.091 ----- ----- ----- ----- RESID 31 (T): 3.155 -0.434 ----- ----- ----- ----- RESID 32 (Y): 2.186 -0.282 ----- ----- ----- ----- RESID 33 (G): -0.744 ----- ----- ----- ----- ----- RESID 34 (N): -4.429 -0.078 ----- ----- ----- ----- RESID 35 (K): -0.812 -1.283 ----- ----- ----- ----- RESID 36 (C): 2.523 -1.647 ----- ----- ----- ----- RESID 37 (A): -0.074 -0.056 ----- ----- ----- ----- RESID 38 (F): 1.608 -0.753 ----- ----- ----- ----- RESID 39 (C): -3.143 0.103 ----- ----- ----- ----- RESID 40 (K): -0.869 -0.064 ----- ----- ----- ----- RESID 41 (A): 1.041 -0.023 ----- ----- ----- ----- RESID 42 (I): 1.791 -0.313 ----- ----- ----- ----- RESID 43 (V): 2.190 -0.149 ----- ----- ----- ----- RESID 44 (K): 5.381 -0.225 ----- ----- ----- ----- RESID 45 (S): -2.154 0.170 ----- ----- ----- ----- RESID 46 (G): 7.593 ----- ----- ----- ----- ----- RESID 47 (G): -2.940 ----- ----- ----- ----- ----- RESID 48 (K): 0.278 0.081 ----- ----- ----- ----- RESID 49 (I): -0.495 -0.084 ----- ----- ----- ----- RESID 50 (S): -0.978 -0.081 ----- ----- ----- ----- RESID 51 (L): 0.995 -0.132 ----- ----- ----- ----- RESID 52 (K): 7.456 0.245 ----- ----- ----- ----- RESID 53 (H): -8.493 -0.019 ----- ----- ----- ----- RESID 55 (G): 1.712 ----- ----- ----- ----- ----- RESID 56 (K): -5.085 -0.318 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 53 Average Difference: -0.048 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 52 Average Difference: 0.060 +/- 0.440 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 110.901 -1.646 RESID 3 (G): N 108.760 108.760 113.113 -4.353 RESID 4 (Q): N 119.481 119.481 122.705 -3.224 RESID 4 (Q): HA 4.396 4.396 4.624 -0.228 RESID 5 (V): N 121.615 121.615 120.871 0.744 RESID 5 (V): HA 4.125 4.125 4.638 -0.513 RESID 6 (D): N 125.372 125.372 122.555 2.817 RESID 7 (C): N 123.728 123.728 123.031 0.697 RESID 7 (C): HA 5.026 5.026 4.508 0.518 RESID 8 (G): N 111.717 111.717 109.511 2.206 RESID 9 (E): N 119.502 119.502 119.916 -0.414 RESID 9 (E): HA 4.041 4.041 4.071 -0.030 RESID 10 (F): N 116.513 116.513 117.345 -0.832 RESID 10 (F): HA 4.782 4.782 4.362 0.420 RESID 11 (Q): N 118.042 118.042 117.568 0.474 RESID 11 (Q): HA 3.963 3.963 3.976 -0.013 RESID 12 (D): N 120.313 120.313 113.892 6.421 RESID 12 (D): HA 4.503 4.503 4.661 -0.158 RESID 13 (T): N 118.013 118.013 114.970 3.043 RESID 13 (T): HA 4.090 4.090 3.195 0.895 RESID 14 (K): N 119.942 119.942 118.705 1.237 RESID 14 (K): HA 4.161 4.161 4.464 -0.303 RESID 15 (V): N 120.212 120.212 122.880 -2.668 RESID 15 (V): HA 3.888 3.888 4.143 -0.255 RESID 16 (Y): N 126.887 126.887 120.725 6.162 RESID 16 (Y): HA 4.683 4.683 5.190 -0.507 RESID 17 (C): N 120.474 120.474 120.919 -0.445 RESID 17 (C): HA 4.948 4.948 4.849 0.099 RESID 18 (T): N 113.766 113.766 113.746 0.020 RESID 18 (T): HA 4.656 4.656 4.680 -0.024 RESID 19 (R): N 116.621 116.621 120.003 -3.382 RESID 19 (R): HA 4.314 4.314 4.425 -0.111 RESID 20 (E): N 121.887 121.887 122.138 -0.251 RESID 20 (E): HA 4.111 4.111 4.441 -0.330 RESID 21 (S): N 118.596 118.596 117.237 1.359 RESID 21 (S): HA 3.858 3.858 4.441 -0.583 RESID 22 (N): N 122.807 122.807 124.607 -1.800 RESID 22 (N): HA 5.019 5.019 4.958 0.061 RESID 24 (H): N 121.461 121.461 121.807 -0.346 RESID 24 (H): HA 4.129 4.129 5.148 -1.019 RESID 25 (C): N 122.306 122.306 125.301 -2.995 RESID 25 (C): HA 5.096 5.096 4.906 0.190 RESID 26 (G): N 116.561 116.561 115.940 0.621 RESID 27 (S): N 116.705 116.705 117.061 -0.356 RESID 27 (S): HA 3.999 3.999 4.028 -0.029 RESID 28 (D): N 121.184 121.184 120.763 0.421 RESID 28 (D): HA 4.477 4.477 4.426 0.051 RESID 29 (G): N 109.717 109.717 107.153 2.564 RESID 30 (Q): N 119.919 119.919 120.608 -0.689 RESID 30 (Q): HA 4.294 4.294 4.264 0.030 RESID 31 (T): N 120.852 120.852 120.056 0.796 RESID 31 (T): HA 4.612 4.612 5.325 -0.713 RESID 32 (Y): N 129.107 129.107 123.670 5.437 RESID 32 (Y): HA 4.485 4.485 4.876 -0.391 RESID 33 (G): N 109.097 109.097 110.310 -1.213 RESID 34 (N): N 109.942 109.942 113.040 -3.098 RESID 34 (N): HA 5.064 5.064 5.250 -0.186 RESID 35 (K): N 119.128 119.128 119.757 -0.629 RESID 35 (K): HA 3.029 3.029 4.663 -1.634 RESID 36 (C): N 119.799 119.799 118.176 1.623 RESID 36 (C): HA 2.569 2.569 4.270 -1.701 RESID 37 (A): N 122.356 122.356 123.121 -0.765 RESID 37 (A): HA 3.879 3.879 4.111 -0.232 RESID 38 (F): N 119.315 119.315 114.545 4.770 RESID 38 (F): HA 3.588 3.588 4.468 -0.880 RESID 39 (C): N 117.511 117.511 122.125 -4.614 RESID 39 (C): HA 3.986 3.986 3.835 0.151 RESID 40 (K): N 119.465 119.465 119.680 -0.215 RESID 40 (K): HA 3.854 3.854 4.011 -0.157 RESID 41 (A): N 123.083 123.083 120.890 2.193 RESID 41 (A): HA 4.052 4.052 4.125 -0.073 RESID 42 (I): N 120.832 120.832 119.935 0.897 RESID 42 (I): HA 3.210 3.210 3.410 -0.200 RESID 43 (V): N 121.341 121.341 119.037 2.304 RESID 43 (V): HA 3.690 3.690 3.487 0.203 RESID 44 (K): N 122.202 122.202 118.210 3.992 RESID 44 (K): HA 4.074 4.074 4.100 -0.026 RESID 45 (S): N 111.517 111.517 112.369 -0.852 RESID 45 (S): HA 4.475 4.475 4.429 0.046 RESID 46 (G): N 112.139 112.139 106.507 5.632 RESID 47 (G): N 105.513 105.513 109.198 -3.685 RESID 48 (K): N 118.918 118.918 120.200 -1.282 RESID 48 (K): HA 4.147 4.147 4.030 0.117 RESID 49 (I): N 118.074 118.074 118.480 -0.406 RESID 49 (I): HA 3.963 3.963 4.201 -0.238 RESID 50 (S): N 118.567 118.567 120.930 -2.363 RESID 50 (S): HA 4.677 4.677 4.751 -0.074 RESID 51 (L): N 121.924 121.924 121.922 0.002 RESID 51 (L): HA 4.336 4.336 4.536 -0.200 RESID 52 (K): N 131.859 131.859 124.564 7.295 RESID 52 (K): HA 4.315 4.315 4.144 0.171 RESID 53 (H): N 107.367 107.367 116.447 -9.080 RESID 53 (H): HA 4.880 4.880 4.950 -0.070 RESID 55 (G): N 114.104 114.104 112.813 1.291 RESID 56 (K): N 113.793 113.793 119.667 -5.874 RESID 56 (K): HA 3.978 3.978 4.020 -0.042 N HA C CA CB H RESID 3 (G): -4.353 ----- ----- ----- ----- ----- RESID 4 (Q): -3.224 -0.228 ----- ----- ----- ----- RESID 5 (V): 0.744 -0.513 ----- ----- ----- ----- RESID 6 (D): 2.817 ----- ----- ----- ----- ----- RESID 7 (C): 0.697 0.518 ----- ----- ----- ----- RESID 8 (G): 2.206 ----- ----- ----- ----- ----- RESID 9 (E): -0.414 -0.030 ----- ----- ----- ----- RESID 10 (F): -0.832 0.420 ----- ----- ----- ----- RESID 11 (Q): 0.474 -0.013 ----- ----- ----- ----- RESID 12 (D): 6.421 -0.158 ----- ----- ----- ----- RESID 13 (T): 3.043 0.895 ----- ----- ----- ----- RESID 14 (K): 1.237 -0.303 ----- ----- ----- ----- RESID 15 (V): -2.668 -0.255 ----- ----- ----- ----- RESID 16 (Y): 6.162 -0.507 ----- ----- ----- ----- RESID 17 (C): -0.445 0.099 ----- ----- ----- ----- RESID 18 (T): 0.020 -0.024 ----- ----- ----- ----- RESID 19 (R): -3.382 -0.111 ----- ----- ----- ----- RESID 20 (E): -0.251 -0.330 ----- ----- ----- ----- RESID 21 (S): 1.359 -0.583 ----- ----- ----- ----- RESID 22 (N): -1.800 0.061 ----- ----- ----- ----- RESID 24 (H): -0.346 -1.019 ----- ----- ----- ----- RESID 25 (C): -2.995 0.190 ----- ----- ----- ----- RESID 26 (G): 0.621 ----- ----- ----- ----- ----- RESID 27 (S): -0.356 -0.029 ----- ----- ----- ----- RESID 28 (D): 0.421 0.051 ----- ----- ----- ----- RESID 29 (G): 2.564 ----- ----- ----- ----- ----- RESID 30 (Q): -0.689 0.030 ----- ----- ----- ----- RESID 31 (T): 0.796 -0.713 ----- ----- ----- ----- RESID 32 (Y): 5.437 -0.391 ----- ----- ----- ----- RESID 33 (G): -1.213 ----- ----- ----- ----- ----- RESID 34 (N): -3.098 -0.186 ----- ----- ----- ----- RESID 35 (K): -0.629 -1.634 ----- ----- ----- ----- RESID 36 (C): 1.623 -1.701 ----- ----- ----- ----- RESID 37 (A): -0.765 -0.232 ----- ----- ----- ----- RESID 38 (F): 4.770 -0.880 ----- ----- ----- ----- RESID 39 (C): -4.614 0.151 ----- ----- ----- ----- RESID 40 (K): -0.215 -0.157 ----- ----- ----- ----- RESID 41 (A): 2.193 -0.073 ----- ----- ----- ----- RESID 42 (I): 0.897 -0.200 ----- ----- ----- ----- RESID 43 (V): 2.304 0.203 ----- ----- ----- ----- RESID 44 (K): 3.992 -0.026 ----- ----- ----- ----- RESID 45 (S): -0.852 0.046 ----- ----- ----- ----- RESID 46 (G): 5.632 ----- ----- ----- ----- ----- RESID 47 (G): -3.685 ----- ----- ----- ----- ----- RESID 48 (K): -1.282 0.117 ----- ----- ----- ----- RESID 49 (I): -0.406 -0.238 ----- ----- ----- ----- RESID 50 (S): -2.363 -0.074 ----- ----- ----- ----- RESID 51 (L): 0.002 -0.200 ----- ----- ----- ----- RESID 52 (K): 7.295 0.171 ----- ----- ----- ----- RESID 53 (H): -9.080 -0.070 ----- ----- ----- ----- RESID 55 (G): 1.291 ----- ----- ----- ----- ----- RESID 56 (K): -5.874 -0.042 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 53 Average Difference: -0.142 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 52 Average Difference: 0.101 +/- 0.486 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 106.555 2.700 RESID 3 (G): N 108.760 108.760 111.349 -2.589 RESID 4 (Q): N 119.481 119.481 118.969 0.512 RESID 4 (Q): HA 4.396 4.396 4.570 -0.174 RESID 5 (V): N 121.615 121.615 121.073 0.542 RESID 5 (V): HA 4.125 4.125 4.271 -0.146 RESID 6 (D): N 125.372 125.372 127.926 -2.554 RESID 7 (C): N 123.728 123.728 122.400 1.328 RESID 7 (C): HA 5.026 5.026 4.702 0.324 RESID 8 (G): N 111.717 111.717 110.235 1.482 RESID 9 (E): N 119.502 119.502 119.789 -0.287 RESID 9 (E): HA 4.041 4.041 4.162 -0.121 RESID 10 (F): N 116.513 116.513 118.805 -2.292 RESID 10 (F): HA 4.782 4.782 4.221 0.561 RESID 11 (Q): N 118.042 118.042 121.450 -3.408 RESID 11 (Q): HA 3.963 3.963 4.151 -0.188 RESID 12 (D): N 120.313 120.313 116.288 4.025 RESID 12 (D): HA 4.503 4.503 4.347 0.156 RESID 13 (T): N 118.013 118.013 116.196 1.817 RESID 13 (T): HA 4.090 4.090 3.582 0.508 RESID 14 (K): N 119.942 119.942 119.060 0.882 RESID 14 (K): HA 4.161 4.161 4.087 0.074 RESID 15 (V): N 120.212 120.212 122.387 -2.175 RESID 15 (V): HA 3.888 3.888 3.867 0.021 RESID 16 (Y): N 126.887 126.887 124.138 2.749 RESID 16 (Y): HA 4.683 4.683 4.801 -0.118 RESID 17 (C): N 120.474 120.474 117.275 3.199 RESID 17 (C): HA 4.948 4.948 4.766 0.182 RESID 18 (T): N 113.766 113.766 112.294 1.472 RESID 18 (T): HA 4.656 4.656 4.446 0.210 RESID 19 (R): N 116.621 116.621 119.404 -2.783 RESID 19 (R): HA 4.314 4.314 4.439 -0.125 RESID 20 (E): N 121.887 121.887 120.489 1.398 RESID 20 (E): HA 4.111 4.111 4.510 -0.399 RESID 21 (S): N 118.596 118.596 116.975 1.621 RESID 21 (S): HA 3.858 3.858 4.675 -0.817 RESID 22 (N): N 122.807 122.807 124.932 -2.125 RESID 22 (N): HA 5.019 5.019 5.206 -0.187 RESID 24 (H): N 121.461 121.461 120.030 1.431 RESID 24 (H): HA 4.129 4.129 5.541 -1.412 RESID 25 (C): N 122.306 122.306 123.055 -0.749 RESID 25 (C): HA 5.096 5.096 4.992 0.104 RESID 26 (G): N 116.561 116.561 114.804 1.757 RESID 27 (S): N 116.705 116.705 117.987 -1.282 RESID 27 (S): HA 3.999 3.999 4.168 -0.169 RESID 28 (D): N 121.184 121.184 119.636 1.548 RESID 28 (D): HA 4.477 4.477 4.595 -0.118 RESID 29 (G): N 109.717 109.717 107.798 1.919 RESID 30 (Q): N 119.919 119.919 120.705 -0.786 RESID 30 (Q): HA 4.294 4.294 4.172 0.122 RESID 31 (T): N 120.852 120.852 118.232 2.620 RESID 31 (T): HA 4.612 4.612 4.994 -0.382 RESID 32 (Y): N 129.107 129.107 124.671 4.436 RESID 32 (Y): HA 4.485 4.485 4.587 -0.102 RESID 33 (G): N 109.097 109.097 107.860 1.237 RESID 34 (N): N 109.942 109.942 111.520 -1.578 RESID 34 (N): HA 5.064 5.064 5.258 -0.194 RESID 35 (K): N 119.128 119.128 119.647 -0.519 RESID 35 (K): HA 3.029 3.029 4.090 -1.061 RESID 36 (C): N 119.799 119.799 117.308 2.491 RESID 36 (C): HA 2.569 2.569 4.183 -1.614 RESID 37 (A): N 122.356 122.356 123.862 -1.506 RESID 37 (A): HA 3.879 3.879 4.021 -0.142 RESID 38 (F): N 119.315 119.315 114.588 4.727 RESID 38 (F): HA 3.588 3.588 4.317 -0.729 RESID 39 (C): N 117.511 117.511 120.892 -3.381 RESID 39 (C): HA 3.986 3.986 3.982 0.004 RESID 40 (K): N 119.465 119.465 119.822 -0.357 RESID 40 (K): HA 3.854 3.854 4.185 -0.331 RESID 41 (A): N 123.083 123.083 121.099 1.984 RESID 41 (A): HA 4.052 4.052 4.057 -0.005 RESID 42 (I): N 120.832 120.832 119.821 1.011 RESID 42 (I): HA 3.210 3.210 3.550 -0.340 RESID 43 (V): N 121.341 121.341 119.499 1.842 RESID 43 (V): HA 3.690 3.690 3.494 0.196 RESID 44 (K): N 122.202 122.202 119.789 2.413 RESID 44 (K): HA 4.074 4.074 4.075 -0.001 RESID 45 (S): N 111.517 111.517 113.047 -1.530 RESID 45 (S): HA 4.475 4.475 4.536 -0.061 RESID 46 (G): N 112.139 112.139 107.865 4.274 RESID 47 (G): N 105.513 105.513 107.186 -1.673 RESID 48 (K): N 118.918 118.918 118.858 0.060 RESID 48 (K): HA 4.147 4.147 4.196 -0.049 RESID 49 (I): N 118.074 118.074 120.197 -2.123 RESID 49 (I): HA 3.963 3.963 4.010 -0.047 RESID 50 (S): N 118.567 118.567 120.352 -1.785 RESID 50 (S): HA 4.677 4.677 4.781 -0.104 RESID 51 (L): N 121.924 121.924 121.447 0.477 RESID 51 (L): HA 4.336 4.336 4.479 -0.143 RESID 52 (K): N 131.859 131.859 126.067 5.792 RESID 52 (K): HA 4.315 4.315 4.427 -0.112 RESID 53 (H): N 107.367 107.367 117.794 -10.427 RESID 53 (H): HA 4.880 4.880 4.973 -0.093 RESID 55 (G): N 114.104 114.104 113.423 0.681 RESID 56 (K): N 113.793 113.793 117.970 -4.177 RESID 56 (K): HA 3.978 3.978 4.184 -0.206 N HA C CA CB H RESID 3 (G): -2.589 ----- ----- ----- ----- ----- RESID 4 (Q): 0.512 -0.174 ----- ----- ----- ----- RESID 5 (V): 0.542 -0.146 ----- ----- ----- ----- RESID 6 (D): -2.554 ----- ----- ----- ----- ----- RESID 7 (C): 1.328 0.324 ----- ----- ----- ----- RESID 8 (G): 1.482 ----- ----- ----- ----- ----- RESID 9 (E): -0.287 -0.121 ----- ----- ----- ----- RESID 10 (F): -2.292 0.561 ----- ----- ----- ----- RESID 11 (Q): -3.408 -0.188 ----- ----- ----- ----- RESID 12 (D): 4.025 0.156 ----- ----- ----- ----- RESID 13 (T): 1.817 0.508 ----- ----- ----- ----- RESID 14 (K): 0.882 0.074 ----- ----- ----- ----- RESID 15 (V): -2.175 0.021 ----- ----- ----- ----- RESID 16 (Y): 2.749 -0.118 ----- ----- ----- ----- RESID 17 (C): 3.199 0.182 ----- ----- ----- ----- RESID 18 (T): 1.472 0.210 ----- ----- ----- ----- RESID 19 (R): -2.783 -0.125 ----- ----- ----- ----- RESID 20 (E): 1.398 -0.399 ----- ----- ----- ----- RESID 21 (S): 1.621 -0.817 ----- ----- ----- ----- RESID 22 (N): -2.125 -0.187 ----- ----- ----- ----- RESID 24 (H): 1.431 -1.412 ----- ----- ----- ----- RESID 25 (C): -0.749 0.104 ----- ----- ----- ----- RESID 26 (G): 1.757 ----- ----- ----- ----- ----- RESID 27 (S): -1.282 -0.169 ----- ----- ----- ----- RESID 28 (D): 1.548 -0.118 ----- ----- ----- ----- RESID 29 (G): 1.919 ----- ----- ----- ----- ----- RESID 30 (Q): -0.786 0.122 ----- ----- ----- ----- RESID 31 (T): 2.620 -0.382 ----- ----- ----- ----- RESID 32 (Y): 4.436 -0.102 ----- ----- ----- ----- RESID 33 (G): 1.237 ----- ----- ----- ----- ----- RESID 34 (N): -1.578 -0.194 ----- ----- ----- ----- RESID 35 (K): -0.519 -1.061 ----- ----- ----- ----- RESID 36 (C): 2.491 -1.614 ----- ----- ----- ----- RESID 37 (A): -1.506 -0.142 ----- ----- ----- ----- RESID 38 (F): 4.727 -0.729 ----- ----- ----- ----- RESID 39 (C): -3.381 0.004 ----- ----- ----- ----- RESID 40 (K): -0.357 -0.331 ----- ----- ----- ----- RESID 41 (A): 1.984 -0.005 ----- ----- ----- ----- RESID 42 (I): 1.011 -0.340 ----- ----- ----- ----- RESID 43 (V): 1.842 0.196 ----- ----- ----- ----- RESID 44 (K): 2.413 -0.001 ----- ----- ----- ----- RESID 45 (S): -1.530 -0.061 ----- ----- ----- ----- RESID 46 (G): 4.274 ----- ----- ----- ----- ----- RESID 47 (G): -1.673 ----- ----- ----- ----- ----- RESID 48 (K): 0.060 -0.049 ----- ----- ----- ----- RESID 49 (I): -2.123 -0.047 ----- ----- ----- ----- RESID 50 (S): -1.785 -0.104 ----- ----- ----- ----- RESID 51 (L): 0.477 -0.143 ----- ----- ----- ----- RESID 52 (K): 5.792 -0.112 ----- ----- ----- ----- RESID 53 (H): -10.427 -0.093 ----- ----- ----- ----- RESID 55 (G): 0.681 ----- ----- ----- ----- ----- RESID 56 (K): -4.177 -0.206 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 53 Average Difference: -0.271 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 52 Average Difference: 0.082 +/- 0.443 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 107.866 1.389 RESID 3 (G): N 108.760 108.760 109.908 -1.148 RESID 4 (Q): N 119.481 119.481 121.469 -1.988 RESID 4 (Q): HA 4.396 4.396 4.323 0.073 RESID 5 (V): N 121.615 121.615 125.790 -4.175 RESID 5 (V): HA 4.125 4.125 4.306 -0.181 RESID 6 (D): N 125.372 125.372 125.683 -0.311 RESID 7 (C): N 123.728 123.728 122.549 1.179 RESID 7 (C): HA 5.026 5.026 4.713 0.313 RESID 8 (G): N 111.717 111.717 110.583 1.134 RESID 9 (E): N 119.502 119.502 119.411 0.091 RESID 9 (E): HA 4.041 4.041 4.109 -0.068 RESID 10 (F): N 116.513 116.513 117.094 -0.581 RESID 10 (F): HA 4.782 4.782 4.177 0.605 RESID 11 (Q): N 118.042 118.042 115.396 2.646 RESID 11 (Q): HA 3.963 3.963 4.001 -0.038 RESID 12 (D): N 120.313 120.313 112.727 7.586 RESID 12 (D): HA 4.503 4.503 4.531 -0.028 RESID 13 (T): N 118.013 118.013 115.197 2.816 RESID 13 (T): HA 4.090 4.090 3.789 0.301 RESID 14 (K): N 119.942 119.942 119.241 0.701 RESID 14 (K): HA 4.161 4.161 4.565 -0.404 RESID 15 (V): N 120.212 120.212 121.310 -1.098 RESID 15 (V): HA 3.888 3.888 4.040 -0.152 RESID 16 (Y): N 126.887 126.887 120.222 6.665 RESID 16 (Y): HA 4.683 4.683 5.055 -0.372 RESID 17 (C): N 120.474 120.474 118.835 1.639 RESID 17 (C): HA 4.948 4.948 4.724 0.224 RESID 18 (T): N 113.766 113.766 112.547 1.219 RESID 18 (T): HA 4.656 4.656 4.614 0.042 RESID 19 (R): N 116.621 116.621 120.638 -4.017 RESID 19 (R): HA 4.314 4.314 4.420 -0.106 RESID 20 (E): N 121.887 121.887 123.101 -1.214 RESID 20 (E): HA 4.111 4.111 4.341 -0.230 RESID 21 (S): N 118.596 118.596 119.000 -0.404 RESID 21 (S): HA 3.858 3.858 4.454 -0.596 RESID 22 (N): N 122.807 122.807 124.390 -1.583 RESID 22 (N): HA 5.019 5.019 5.171 -0.152 RESID 24 (H): N 121.461 121.461 121.016 0.445 RESID 24 (H): HA 4.129 4.129 5.062 -0.933 RESID 25 (C): N 122.306 122.306 126.298 -3.992 RESID 25 (C): HA 5.096 5.096 4.986 0.110 RESID 26 (G): N 116.561 116.561 114.953 1.608 RESID 27 (S): N 116.705 116.705 116.319 0.386 RESID 27 (S): HA 3.999 3.999 4.299 -0.300 RESID 28 (D): N 121.184 121.184 119.194 1.990 RESID 28 (D): HA 4.477 4.477 4.703 -0.226 RESID 29 (G): N 109.717 109.717 107.630 2.087 RESID 30 (Q): N 119.919 119.919 120.156 -0.237 RESID 30 (Q): HA 4.294 4.294 4.328 -0.034 RESID 31 (T): N 120.852 120.852 119.257 1.595 RESID 31 (T): HA 4.612 4.612 5.343 -0.731 RESID 32 (Y): N 129.107 129.107 125.983 3.124 RESID 32 (Y): HA 4.485 4.485 4.730 -0.245 RESID 33 (G): N 109.097 109.097 109.756 -0.659 RESID 34 (N): N 109.942 109.942 112.974 -3.032 RESID 34 (N): HA 5.064 5.064 5.206 -0.142 RESID 35 (K): N 119.128 119.128 119.728 -0.600 RESID 35 (K): HA 3.029 3.029 3.850 -0.821 RESID 36 (C): N 119.799 119.799 117.307 2.492 RESID 36 (C): HA 2.569 2.569 4.163 -1.594 RESID 37 (A): N 122.356 122.356 122.015 0.341 RESID 37 (A): HA 3.879 3.879 4.118 -0.239 RESID 38 (F): N 119.315 119.315 117.443 1.872 RESID 38 (F): HA 3.588 3.588 3.936 -0.348 RESID 39 (C): N 117.511 117.511 119.557 -2.046 RESID 39 (C): HA 3.986 3.986 3.696 0.290 RESID 40 (K): N 119.465 119.465 119.768 -0.303 RESID 40 (K): HA 3.854 3.854 3.945 -0.091 RESID 41 (A): N 123.083 123.083 120.231 2.852 RESID 41 (A): HA 4.052 4.052 4.087 -0.035 RESID 42 (I): N 120.832 120.832 117.893 2.939 RESID 42 (I): HA 3.210 3.210 3.535 -0.325 RESID 43 (V): N 121.341 121.341 120.196 1.145 RESID 43 (V): HA 3.690 3.690 3.408 0.282 RESID 44 (K): N 122.202 122.202 119.120 3.082 RESID 44 (K): HA 4.074 4.074 4.036 0.038 RESID 45 (S): N 111.517 111.517 114.441 -2.924 RESID 45 (S): HA 4.475 4.475 4.693 -0.218 RESID 46 (G): N 112.139 112.139 109.537 2.602 RESID 47 (G): N 105.513 105.513 106.468 -0.955 RESID 48 (K): N 118.918 118.918 119.425 -0.507 RESID 48 (K): HA 4.147 4.147 4.250 -0.103 RESID 49 (I): N 118.074 118.074 120.726 -2.652 RESID 49 (I): HA 3.963 3.963 3.941 0.022 RESID 50 (S): N 118.567 118.567 118.228 0.339 RESID 50 (S): HA 4.677 4.677 4.760 -0.083 RESID 51 (L): N 121.924 121.924 120.839 1.085 RESID 51 (L): HA 4.336 4.336 4.559 -0.223 RESID 52 (K): N 131.859 131.859 125.071 6.788 RESID 52 (K): HA 4.315 4.315 4.349 -0.034 RESID 53 (H): N 107.367 107.367 118.309 -10.942 RESID 53 (H): HA 4.880 4.880 4.914 -0.034 RESID 55 (G): N 114.104 114.104 112.996 1.108 RESID 56 (K): N 113.793 113.793 119.972 -6.179 RESID 56 (K): HA 3.978 3.978 4.186 -0.208 N HA C CA CB H RESID 3 (G): -1.148 ----- ----- ----- ----- ----- RESID 4 (Q): -1.988 0.073 ----- ----- ----- ----- RESID 5 (V): -4.175 -0.181 ----- ----- ----- ----- RESID 6 (D): -0.311 ----- ----- ----- ----- ----- RESID 7 (C): 1.179 0.313 ----- ----- ----- ----- RESID 8 (G): 1.134 ----- ----- ----- ----- ----- RESID 9 (E): 0.091 -0.068 ----- ----- ----- ----- RESID 10 (F): -0.581 0.605 ----- ----- ----- ----- RESID 11 (Q): 2.646 -0.038 ----- ----- ----- ----- RESID 12 (D): 7.586 -0.028 ----- ----- ----- ----- RESID 13 (T): 2.816 0.301 ----- ----- ----- ----- RESID 14 (K): 0.701 -0.404 ----- ----- ----- ----- RESID 15 (V): -1.098 -0.152 ----- ----- ----- ----- RESID 16 (Y): 6.665 -0.372 ----- ----- ----- ----- RESID 17 (C): 1.639 0.224 ----- ----- ----- ----- RESID 18 (T): 1.219 0.042 ----- ----- ----- ----- RESID 19 (R): -4.017 -0.106 ----- ----- ----- ----- RESID 20 (E): -1.214 -0.230 ----- ----- ----- ----- RESID 21 (S): -0.404 -0.596 ----- ----- ----- ----- RESID 22 (N): -1.583 -0.152 ----- ----- ----- ----- RESID 24 (H): 0.445 -0.933 ----- ----- ----- ----- RESID 25 (C): -3.992 0.110 ----- ----- ----- ----- RESID 26 (G): 1.608 ----- ----- ----- ----- ----- RESID 27 (S): 0.386 -0.300 ----- ----- ----- ----- RESID 28 (D): 1.990 -0.226 ----- ----- ----- ----- RESID 29 (G): 2.087 ----- ----- ----- ----- ----- RESID 30 (Q): -0.237 -0.034 ----- ----- ----- ----- RESID 31 (T): 1.595 -0.731 ----- ----- ----- ----- RESID 32 (Y): 3.124 -0.245 ----- ----- ----- ----- RESID 33 (G): -0.659 ----- ----- ----- ----- ----- RESID 34 (N): -3.032 -0.142 ----- ----- ----- ----- RESID 35 (K): -0.600 -0.821 ----- ----- ----- ----- RESID 36 (C): 2.492 -1.594 ----- ----- ----- ----- RESID 37 (A): 0.341 -0.239 ----- ----- ----- ----- RESID 38 (F): 1.872 -0.348 ----- ----- ----- ----- RESID 39 (C): -2.046 0.290 ----- ----- ----- ----- RESID 40 (K): -0.303 -0.091 ----- ----- ----- ----- RESID 41 (A): 2.852 -0.035 ----- ----- ----- ----- RESID 42 (I): 2.939 -0.325 ----- ----- ----- ----- RESID 43 (V): 1.145 0.282 ----- ----- ----- ----- RESID 44 (K): 3.082 0.038 ----- ----- ----- ----- RESID 45 (S): -2.924 -0.218 ----- ----- ----- ----- RESID 46 (G): 2.602 ----- ----- ----- ----- ----- RESID 47 (G): -0.955 ----- ----- ----- ----- ----- RESID 48 (K): -0.507 -0.103 ----- ----- ----- ----- RESID 49 (I): -2.652 0.022 ----- ----- ----- ----- RESID 50 (S): 0.339 -0.083 ----- ----- ----- ----- RESID 51 (L): 1.085 -0.223 ----- ----- ----- ----- RESID 52 (K): 6.788 -0.034 ----- ----- ----- ----- RESID 53 (H): -10.942 -0.034 ----- ----- ----- ----- RESID 55 (G): 1.108 ----- ----- ----- ----- ----- RESID 56 (K): -6.179 -0.208 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 53 Average Difference: -0.253 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 52 Average Difference: 0.074 +/- 0.412 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 111.794 -2.539 RESID 3 (G): N 108.760 108.760 106.176 2.584 RESID 4 (Q): N 119.481 119.481 118.070 1.411 RESID 4 (Q): HA 4.396 4.396 3.174 1.222 RESID 5 (V): N 121.615 121.615 120.979 0.636 RESID 5 (V): HA 4.125 4.125 4.282 -0.157 RESID 6 (D): N 125.372 125.372 124.293 1.079 RESID 7 (C): N 123.728 123.728 121.788 1.940 RESID 7 (C): HA 5.026 5.026 4.022 1.004 RESID 8 (G): N 111.717 111.717 112.620 -0.903 RESID 9 (E): N 119.502 119.502 122.925 -3.423 RESID 9 (E): HA 4.041 4.041 4.336 -0.295 RESID 10 (F): N 116.513 116.513 114.921 1.592 RESID 10 (F): HA 4.782 4.782 3.943 0.839 RESID 11 (Q): N 118.042 118.042 114.724 3.318 RESID 11 (Q): HA 3.963 3.963 4.495 -0.532 RESID 12 (D): N 120.313 120.313 120.798 -0.485 RESID 12 (D): HA 4.503 4.503 4.577 -0.074 RESID 13 (T): N 118.013 118.013 111.870 6.143 RESID 13 (T): HA 4.090 4.090 4.467 -0.377 RESID 14 (K): N 119.942 119.942 122.123 -2.181 RESID 14 (K): HA 4.161 4.161 4.138 0.023 RESID 15 (V): N 120.212 120.212 120.506 -0.294 RESID 15 (V): HA 3.888 3.888 3.791 0.097 RESID 16 (Y): N 126.887 126.887 125.720 1.167 RESID 16 (Y): HA 4.683 4.683 4.647 0.036 RESID 17 (C): N 120.474 120.474 118.931 1.543 RESID 17 (C): HA 4.948 4.948 4.756 0.192 RESID 18 (T): N 113.766 113.766 112.769 0.997 RESID 18 (T): HA 4.656 4.656 4.274 0.382 RESID 19 (R): N 116.621 116.621 118.215 -1.594 RESID 19 (R): HA 4.314 4.314 4.354 -0.040 RESID 20 (E): N 121.887 121.887 120.533 1.354 RESID 20 (E): HA 4.111 4.111 4.487 -0.376 RESID 21 (S): N 118.596 118.596 117.439 1.157 RESID 21 (S): HA 3.858 3.858 4.560 -0.702 RESID 22 (N): N 122.807 122.807 122.681 0.126 RESID 22 (N): HA 5.019 5.019 4.745 0.274 RESID 24 (H): N 121.461 121.461 119.462 1.999 RESID 24 (H): HA 4.129 4.129 5.055 -0.926 RESID 25 (C): N 122.306 122.306 125.419 -3.113 RESID 25 (C): HA 5.096 5.096 4.962 0.134 RESID 26 (G): N 116.561 116.561 115.113 1.448 RESID 27 (S): N 116.705 116.705 116.179 0.526 RESID 27 (S): HA 3.999 3.999 4.423 -0.424 RESID 28 (D): N 121.184 121.184 120.017 1.167 RESID 28 (D): HA 4.477 4.477 4.614 -0.137 RESID 29 (G): N 109.717 109.717 108.166 1.551 RESID 30 (Q): N 119.919 119.919 121.167 -1.248 RESID 30 (Q): HA 4.294 4.294 4.396 -0.102 RESID 31 (T): N 120.852 120.852 117.520 3.332 RESID 31 (T): HA 4.612 4.612 5.010 -0.398 RESID 32 (Y): N 129.107 129.107 126.074 3.033 RESID 32 (Y): HA 4.485 4.485 4.738 -0.253 RESID 33 (G): N 109.097 109.097 110.047 -0.950 RESID 34 (N): N 109.942 109.942 113.051 -3.109 RESID 34 (N): HA 5.064 5.064 5.081 -0.017 RESID 35 (K): N 119.128 119.128 120.338 -1.210 RESID 35 (K): HA 3.029 3.029 4.486 -1.457 RESID 36 (C): N 119.799 119.799 116.723 3.076 RESID 36 (C): HA 2.569 2.569 4.258 -1.689 RESID 37 (A): N 122.356 122.356 122.905 -0.549 RESID 37 (A): HA 3.879 3.879 4.208 -0.329 RESID 38 (F): N 119.315 119.315 117.061 2.254 RESID 38 (F): HA 3.588 3.588 4.058 -0.470 RESID 39 (C): N 117.511 117.511 118.610 -1.099 RESID 39 (C): HA 3.986 3.986 3.720 0.266 RESID 40 (K): N 119.465 119.465 120.339 -0.874 RESID 40 (K): HA 3.854 3.854 3.864 -0.010 RESID 41 (A): N 123.083 123.083 121.809 1.274 RESID 41 (A): HA 4.052 4.052 4.005 0.047 RESID 42 (I): N 120.832 120.832 119.004 1.828 RESID 42 (I): HA 3.210 3.210 3.439 -0.229 RESID 43 (V): N 121.341 121.341 120.808 0.533 RESID 43 (V): HA 3.690 3.690 3.761 -0.071 RESID 44 (K): N 122.202 122.202 118.161 4.041 RESID 44 (K): HA 4.074 4.074 4.146 -0.072 RESID 45 (S): N 111.517 111.517 113.043 -1.526 RESID 45 (S): HA 4.475 4.475 4.336 0.139 RESID 46 (G): N 112.139 112.139 105.883 6.256 RESID 47 (G): N 105.513 105.513 108.056 -2.543 RESID 48 (K): N 118.918 118.918 119.606 -0.688 RESID 48 (K): HA 4.147 4.147 4.096 0.051 RESID 49 (I): N 118.074 118.074 119.739 -1.665 RESID 49 (I): HA 3.963 3.963 3.971 -0.008 RESID 50 (S): N 118.567 118.567 118.675 -0.108 RESID 50 (S): HA 4.677 4.677 4.755 -0.078 RESID 51 (L): N 121.924 121.924 122.294 -0.370 RESID 51 (L): HA 4.336 4.336 4.323 0.013 RESID 52 (K): N 131.859 131.859 124.810 7.049 RESID 52 (K): HA 4.315 4.315 4.057 0.258 RESID 53 (H): N 107.367 107.367 115.870 -8.503 RESID 53 (H): HA 4.880 4.880 4.933 -0.053 RESID 55 (G): N 114.104 114.104 112.731 1.373 RESID 56 (K): N 113.793 113.793 119.707 -5.914 RESID 56 (K): HA 3.978 3.978 4.040 -0.062 N HA C CA CB H RESID 3 (G): 2.584 ----- ----- ----- ----- ----- RESID 4 (Q): 1.411 1.222 ----- ----- ----- ----- RESID 5 (V): 0.636 -0.157 ----- ----- ----- ----- RESID 6 (D): 1.079 ----- ----- ----- ----- ----- RESID 7 (C): 1.940 1.004 ----- ----- ----- ----- RESID 8 (G): -0.903 ----- ----- ----- ----- ----- RESID 9 (E): -3.423 -0.295 ----- ----- ----- ----- RESID 10 (F): 1.592 0.839 ----- ----- ----- ----- RESID 11 (Q): 3.318 -0.532 ----- ----- ----- ----- RESID 12 (D): -0.485 -0.074 ----- ----- ----- ----- RESID 13 (T): 6.143 -0.377 ----- ----- ----- ----- RESID 14 (K): -2.181 0.023 ----- ----- ----- ----- RESID 15 (V): -0.294 0.097 ----- ----- ----- ----- RESID 16 (Y): 1.167 0.036 ----- ----- ----- ----- RESID 17 (C): 1.543 0.192 ----- ----- ----- ----- RESID 18 (T): 0.997 0.382 ----- ----- ----- ----- RESID 19 (R): -1.594 -0.040 ----- ----- ----- ----- RESID 20 (E): 1.354 -0.376 ----- ----- ----- ----- RESID 21 (S): 1.157 -0.702 ----- ----- ----- ----- RESID 22 (N): 0.126 0.274 ----- ----- ----- ----- RESID 24 (H): 1.999 -0.926 ----- ----- ----- ----- RESID 25 (C): -3.113 0.134 ----- ----- ----- ----- RESID 26 (G): 1.448 ----- ----- ----- ----- ----- RESID 27 (S): 0.526 -0.424 ----- ----- ----- ----- RESID 28 (D): 1.167 -0.137 ----- ----- ----- ----- RESID 29 (G): 1.551 ----- ----- ----- ----- ----- RESID 30 (Q): -1.248 -0.102 ----- ----- ----- ----- RESID 31 (T): 3.332 -0.398 ----- ----- ----- ----- RESID 32 (Y): 3.033 -0.253 ----- ----- ----- ----- RESID 33 (G): -0.950 ----- ----- ----- ----- ----- RESID 34 (N): -3.109 -0.017 ----- ----- ----- ----- RESID 35 (K): -1.210 -1.457 ----- ----- ----- ----- RESID 36 (C): 3.076 -1.689 ----- ----- ----- ----- RESID 37 (A): -0.549 -0.329 ----- ----- ----- ----- RESID 38 (F): 2.254 -0.470 ----- ----- ----- ----- RESID 39 (C): -1.099 0.266 ----- ----- ----- ----- RESID 40 (K): -0.874 -0.010 ----- ----- ----- ----- RESID 41 (A): 1.274 0.047 ----- ----- ----- ----- RESID 42 (I): 1.828 -0.229 ----- ----- ----- ----- RESID 43 (V): 0.533 -0.071 ----- ----- ----- ----- RESID 44 (K): 4.041 -0.072 ----- ----- ----- ----- RESID 45 (S): -1.526 0.139 ----- ----- ----- ----- RESID 46 (G): 6.256 ----- ----- ----- ----- ----- RESID 47 (G): -2.543 ----- ----- ----- ----- ----- RESID 48 (K): -0.688 0.051 ----- ----- ----- ----- RESID 49 (I): -1.665 -0.008 ----- ----- ----- ----- RESID 50 (S): -0.108 -0.078 ----- ----- ----- ----- RESID 51 (L): -0.370 0.013 ----- ----- ----- ----- RESID 52 (K): 7.049 0.258 ----- ----- ----- ----- RESID 53 (H): -8.503 -0.053 ----- ----- ----- ----- RESID 55 (G): 1.373 ----- ----- ----- ----- ----- RESID 56 (K): -5.914 -0.062 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 53 Average Difference: -0.394 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.522 ppm Count: 52 Average Difference: -0.003 +/- 0.527 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 113.393 -4.138 RESID 3 (G): N 108.760 108.760 109.339 -0.579 RESID 4 (Q): N 119.481 119.481 119.279 0.202 RESID 4 (Q): HA 4.396 4.396 4.345 0.051 RESID 5 (V): N 121.615 121.615 122.805 -1.190 RESID 5 (V): HA 4.125 4.125 4.351 -0.227 RESID 6 (D): N 125.372 125.372 124.671 0.701 RESID 7 (C): N 123.728 123.728 125.188 -1.460 RESID 7 (C): HA 5.026 5.026 4.746 0.280 RESID 8 (G): N 111.717 111.717 110.400 1.317 RESID 9 (E): N 119.502 119.502 119.433 0.069 RESID 9 (E): HA 4.041 4.041 4.151 -0.110 RESID 10 (F): N 116.513 116.513 117.136 -0.623 RESID 10 (F): HA 4.782 4.782 4.120 0.662 RESID 11 (Q): N 118.042 118.042 116.153 1.889 RESID 11 (Q): HA 3.963 3.963 4.101 -0.138 RESID 12 (D): N 120.313 120.313 115.242 5.071 RESID 12 (D): HA 4.503 4.503 4.574 -0.071 RESID 13 (T): N 118.013 118.013 118.447 -0.434 RESID 13 (T): HA 4.090 4.090 2.997 1.093 RESID 14 (K): N 119.942 119.942 120.357 -0.415 RESID 14 (K): HA 4.161 4.161 4.412 -0.251 RESID 15 (V): N 120.212 120.212 123.416 -3.204 RESID 15 (V): HA 3.888 3.888 4.080 -0.192 RESID 16 (Y): N 126.887 126.887 123.235 3.652 RESID 16 (Y): HA 4.683 4.683 4.902 -0.219 RESID 17 (C): N 120.474 120.474 119.252 1.222 RESID 17 (C): HA 4.948 4.948 4.613 0.335 RESID 18 (T): N 113.766 113.766 113.174 0.592 RESID 18 (T): HA 4.656 4.656 4.670 -0.014 RESID 19 (R): N 116.621 116.621 120.367 -3.746 RESID 19 (R): HA 4.314 4.314 4.452 -0.138 RESID 20 (E): N 121.887 121.887 122.261 -0.374 RESID 20 (E): HA 4.111 4.111 4.517 -0.406 RESID 21 (S): N 118.596 118.596 119.302 -0.706 RESID 21 (S): HA 3.858 3.858 4.110 -0.252 RESID 22 (N): N 122.807 122.807 120.600 2.207 RESID 22 (N): HA 5.019 5.019 5.116 -0.097 RESID 24 (H): N 121.461 121.461 119.071 2.390 RESID 24 (H): HA 4.129 4.129 5.060 -0.931 RESID 25 (C): N 122.306 122.306 125.898 -3.592 RESID 25 (C): HA 5.096 5.096 5.174 -0.078 RESID 26 (G): N 116.561 116.561 113.882 2.679 RESID 27 (S): N 116.705 116.705 116.938 -0.233 RESID 27 (S): HA 3.999 3.999 4.309 -0.310 RESID 28 (D): N 121.184 121.184 120.351 0.833 RESID 28 (D): HA 4.477 4.477 4.580 -0.103 RESID 29 (G): N 109.717 109.717 108.073 1.644 RESID 30 (Q): N 119.919 119.919 120.180 -0.261 RESID 30 (Q): HA 4.294 4.294 4.388 -0.094 RESID 31 (T): N 120.852 120.852 116.827 4.025 RESID 31 (T): HA 4.612 4.612 4.917 -0.305 RESID 32 (Y): N 129.107 129.107 125.655 3.452 RESID 32 (Y): HA 4.485 4.485 4.727 -0.242 RESID 33 (G): N 109.097 109.097 110.447 -1.350 RESID 34 (N): N 109.942 109.942 113.454 -3.512 RESID 34 (N): HA 5.064 5.064 5.203 -0.139 RESID 35 (K): N 119.128 119.128 119.953 -0.825 RESID 35 (K): HA 3.029 3.029 3.776 -0.747 RESID 36 (C): N 119.799 119.799 118.174 1.625 RESID 36 (C): HA 2.569 2.569 4.090 -1.521 RESID 37 (A): N 122.356 122.356 122.792 -0.436 RESID 37 (A): HA 3.879 3.879 3.987 -0.108 RESID 38 (F): N 119.315 119.315 115.010 4.305 RESID 38 (F): HA 3.588 3.588 4.291 -0.703 RESID 39 (C): N 117.511 117.511 120.579 -3.068 RESID 39 (C): HA 3.986 3.986 3.752 0.234 RESID 40 (K): N 119.465 119.465 120.109 -0.644 RESID 40 (K): HA 3.854 3.854 4.067 -0.213 RESID 41 (A): N 123.083 123.083 120.978 2.105 RESID 41 (A): HA 4.052 4.052 4.134 -0.082 RESID 42 (I): N 120.832 120.832 119.870 0.962 RESID 42 (I): HA 3.210 3.210 3.393 -0.183 RESID 43 (V): N 121.341 121.341 118.700 2.641 RESID 43 (V): HA 3.690 3.690 3.454 0.236 RESID 44 (K): N 122.202 122.202 119.029 3.173 RESID 44 (K): HA 4.074 4.074 4.178 -0.104 RESID 45 (S): N 111.517 111.517 112.169 -0.652 RESID 45 (S): HA 4.475 4.475 4.672 -0.197 RESID 46 (G): N 112.139 112.139 108.090 4.049 RESID 47 (G): N 105.513 105.513 106.159 -0.646 RESID 48 (K): N 118.918 118.918 119.823 -0.905 RESID 48 (K): HA 4.147 4.147 4.289 -0.142 RESID 49 (I): N 118.074 118.074 120.583 -2.509 RESID 49 (I): HA 3.963 3.963 3.942 0.021 RESID 50 (S): N 118.567 118.567 118.101 0.466 RESID 50 (S): HA 4.677 4.677 4.785 -0.108 RESID 51 (L): N 121.924 121.924 121.933 -0.009 RESID 51 (L): HA 4.336 4.336 4.496 -0.160 RESID 52 (K): N 131.859 131.859 125.760 6.099 RESID 52 (K): HA 4.315 4.315 4.257 0.058 RESID 53 (H): N 107.367 107.367 117.177 -9.810 RESID 53 (H): HA 4.880 4.880 4.897 -0.017 RESID 55 (G): N 114.104 114.104 113.062 1.042 RESID 56 (K): N 113.793 113.793 118.755 -4.962 RESID 56 (K): HA 3.978 3.978 4.356 -0.378 N HA C CA CB H RESID 3 (G): -0.579 ----- ----- ----- ----- ----- RESID 4 (Q): 0.202 0.051 ----- ----- ----- ----- RESID 5 (V): -1.190 -0.227 ----- ----- ----- ----- RESID 6 (D): 0.701 ----- ----- ----- ----- ----- RESID 7 (C): -1.460 0.280 ----- ----- ----- ----- RESID 8 (G): 1.317 ----- ----- ----- ----- ----- RESID 9 (E): 0.069 -0.110 ----- ----- ----- ----- RESID 10 (F): -0.623 0.662 ----- ----- ----- ----- RESID 11 (Q): 1.889 -0.138 ----- ----- ----- ----- RESID 12 (D): 5.071 -0.071 ----- ----- ----- ----- RESID 13 (T): -0.434 1.093 ----- ----- ----- ----- RESID 14 (K): -0.415 -0.251 ----- ----- ----- ----- RESID 15 (V): -3.204 -0.192 ----- ----- ----- ----- RESID 16 (Y): 3.652 -0.219 ----- ----- ----- ----- RESID 17 (C): 1.222 0.335 ----- ----- ----- ----- RESID 18 (T): 0.592 -0.014 ----- ----- ----- ----- RESID 19 (R): -3.746 -0.138 ----- ----- ----- ----- RESID 20 (E): -0.374 -0.406 ----- ----- ----- ----- RESID 21 (S): -0.706 -0.252 ----- ----- ----- ----- RESID 22 (N): 2.207 -0.097 ----- ----- ----- ----- RESID 24 (H): 2.390 -0.931 ----- ----- ----- ----- RESID 25 (C): -3.592 -0.078 ----- ----- ----- ----- RESID 26 (G): 2.679 ----- ----- ----- ----- ----- RESID 27 (S): -0.233 -0.310 ----- ----- ----- ----- RESID 28 (D): 0.833 -0.103 ----- ----- ----- ----- RESID 29 (G): 1.644 ----- ----- ----- ----- ----- RESID 30 (Q): -0.261 -0.094 ----- ----- ----- ----- RESID 31 (T): 4.025 -0.305 ----- ----- ----- ----- RESID 32 (Y): 3.452 -0.242 ----- ----- ----- ----- RESID 33 (G): -1.350 ----- ----- ----- ----- ----- RESID 34 (N): -3.512 -0.139 ----- ----- ----- ----- RESID 35 (K): -0.825 -0.747 ----- ----- ----- ----- RESID 36 (C): 1.625 -1.521 ----- ----- ----- ----- RESID 37 (A): -0.436 -0.108 ----- ----- ----- ----- RESID 38 (F): 4.305 -0.703 ----- ----- ----- ----- RESID 39 (C): -3.068 0.234 ----- ----- ----- ----- RESID 40 (K): -0.644 -0.213 ----- ----- ----- ----- RESID 41 (A): 2.105 -0.082 ----- ----- ----- ----- RESID 42 (I): 0.962 -0.183 ----- ----- ----- ----- RESID 43 (V): 2.641 0.236 ----- ----- ----- ----- RESID 44 (K): 3.173 -0.104 ----- ----- ----- ----- RESID 45 (S): -0.652 -0.197 ----- ----- ----- ----- RESID 46 (G): 4.049 ----- ----- ----- ----- ----- RESID 47 (G): -0.646 ----- ----- ----- ----- ----- RESID 48 (K): -0.905 -0.142 ----- ----- ----- ----- RESID 49 (I): -2.509 0.021 ----- ----- ----- ----- RESID 50 (S): 0.466 -0.108 ----- ----- ----- ----- RESID 51 (L): -0.009 -0.160 ----- ----- ----- ----- RESID 52 (K): 6.099 0.058 ----- ----- ----- ----- RESID 53 (H): -9.810 -0.017 ----- ----- ----- ----- RESID 55 (G): 1.042 ----- ----- ----- ----- ----- RESID 56 (K): -4.962 -0.378 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 53 Average Difference: -0.153 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 52 Average Difference: 0.043 +/- 0.433 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 113.381 -4.126 RESID 3 (G): N 108.760 108.760 112.497 -3.737 RESID 4 (Q): N 119.481 119.481 123.849 -4.368 RESID 4 (Q): HA 4.396 4.396 4.453 -0.057 RESID 5 (V): N 121.615 121.615 126.599 -4.984 RESID 5 (V): HA 4.125 4.125 4.239 -0.114 RESID 6 (D): N 125.372 125.372 120.210 5.162 RESID 7 (C): N 123.728 123.728 117.156 6.572 RESID 7 (C): HA 5.026 5.026 4.249 0.777 RESID 8 (G): N 111.717 111.717 110.311 1.406 RESID 9 (E): N 119.502 119.502 120.838 -1.336 RESID 9 (E): HA 4.041 4.041 3.991 0.050 RESID 10 (F): N 116.513 116.513 118.197 -1.684 RESID 10 (F): HA 4.782 4.782 4.819 -0.037 RESID 11 (Q): N 118.042 118.042 120.568 -2.526 RESID 11 (Q): HA 3.963 3.963 4.064 -0.101 RESID 12 (D): N 120.313 120.313 118.003 2.310 RESID 12 (D): HA 4.503 4.503 4.613 -0.110 RESID 13 (T): N 118.013 118.013 111.140 6.873 RESID 13 (T): HA 4.090 4.090 4.352 -0.262 RESID 14 (K): N 119.942 119.942 123.033 -3.091 RESID 14 (K): HA 4.161 4.161 4.315 -0.154 RESID 15 (V): N 120.212 120.212 120.529 -0.317 RESID 15 (V): HA 3.888 3.888 4.110 -0.222 RESID 16 (Y): N 126.887 126.887 120.515 6.372 RESID 16 (Y): HA 4.683 4.683 5.034 -0.351 RESID 17 (C): N 120.474 120.474 117.433 3.041 RESID 17 (C): HA 4.948 4.948 4.726 0.222 RESID 18 (T): N 113.766 113.766 114.353 -0.587 RESID 18 (T): HA 4.656 4.656 4.397 0.259 RESID 19 (R): N 116.621 116.621 118.979 -2.358 RESID 19 (R): HA 4.314 4.314 4.341 -0.027 RESID 20 (E): N 121.887 121.887 122.304 -0.417 RESID 20 (E): HA 4.111 4.111 4.307 -0.196 RESID 21 (S): N 118.596 118.596 118.058 0.538 RESID 21 (S): HA 3.858 3.858 4.388 -0.530 RESID 22 (N): N 122.807 122.807 121.708 1.099 RESID 22 (N): HA 5.019 5.019 4.934 0.085 RESID 24 (H): N 121.461 121.461 118.805 2.656 RESID 24 (H): HA 4.129 4.129 5.281 -1.152 RESID 25 (C): N 122.306 122.306 125.535 -3.229 RESID 25 (C): HA 5.096 5.096 5.148 -0.052 RESID 26 (G): N 116.561 116.561 114.961 1.600 RESID 27 (S): N 116.705 116.705 115.754 0.951 RESID 27 (S): HA 3.999 3.999 4.139 -0.140 RESID 28 (D): N 121.184 121.184 121.190 -0.006 RESID 28 (D): HA 4.477 4.477 4.484 -0.007 RESID 29 (G): N 109.717 109.717 107.366 2.351 RESID 30 (Q): N 119.919 119.919 120.741 -0.822 RESID 30 (Q): HA 4.294 4.294 4.156 0.138 RESID 31 (T): N 120.852 120.852 118.373 2.479 RESID 31 (T): HA 4.612 4.612 5.305 -0.693 RESID 32 (Y): N 129.107 129.107 125.201 3.906 RESID 32 (Y): HA 4.485 4.485 4.740 -0.255 RESID 33 (G): N 109.097 109.097 107.927 1.170 RESID 34 (N): N 109.942 109.942 111.931 -1.989 RESID 34 (N): HA 5.064 5.064 5.036 0.028 RESID 35 (K): N 119.128 119.128 120.017 -0.889 RESID 35 (K): HA 3.029 3.029 3.758 -0.729 RESID 36 (C): N 119.799 119.799 116.708 3.091 RESID 36 (C): HA 2.569 2.569 4.015 -1.446 RESID 37 (A): N 122.356 122.356 124.335 -1.979 RESID 37 (A): HA 3.879 3.879 3.963 -0.084 RESID 38 (F): N 119.315 119.315 115.973 3.342 RESID 38 (F): HA 3.588 3.588 4.436 -0.848 RESID 39 (C): N 117.511 117.511 118.806 -1.295 RESID 39 (C): HA 3.986 3.986 3.949 0.037 RESID 40 (K): N 119.465 119.465 121.859 -2.394 RESID 40 (K): HA 3.854 3.854 3.959 -0.105 RESID 41 (A): N 123.083 123.083 121.293 1.790 RESID 41 (A): HA 4.052 4.052 4.055 -0.003 RESID 42 (I): N 120.832 120.832 119.050 1.782 RESID 42 (I): HA 3.210 3.210 3.416 -0.206 RESID 43 (V): N 121.341 121.341 120.430 0.911 RESID 43 (V): HA 3.690 3.690 3.474 0.216 RESID 44 (K): N 122.202 122.202 116.298 5.904 RESID 44 (K): HA 4.074 4.074 4.206 -0.132 RESID 45 (S): N 111.517 111.517 112.378 -0.861 RESID 45 (S): HA 4.475 4.475 4.506 -0.031 RESID 46 (G): N 112.139 112.139 107.433 4.706 RESID 47 (G): N 105.513 105.513 107.835 -2.322 RESID 48 (K): N 118.918 118.918 119.465 -0.547 RESID 48 (K): HA 4.147 4.147 4.190 -0.043 RESID 49 (I): N 118.074 118.074 120.005 -1.931 RESID 49 (I): HA 3.963 3.963 4.077 -0.114 RESID 50 (S): N 118.567 118.567 119.848 -1.281 RESID 50 (S): HA 4.677 4.677 4.882 -0.205 RESID 51 (L): N 121.924 121.924 122.270 -0.346 RESID 51 (L): HA 4.336 4.336 4.458 -0.122 RESID 52 (K): N 131.859 131.859 126.385 5.474 RESID 52 (K): HA 4.315 4.315 4.242 0.073 RESID 53 (H): N 107.367 107.367 116.571 -9.204 RESID 53 (H): HA 4.880 4.880 4.905 -0.025 RESID 55 (G): N 114.104 114.104 112.953 1.151 RESID 56 (K): N 113.793 113.793 117.991 -4.198 RESID 56 (K): HA 3.978 3.978 4.328 -0.350 N HA C CA CB H RESID 3 (G): -3.737 ----- ----- ----- ----- ----- RESID 4 (Q): -4.368 -0.057 ----- ----- ----- ----- RESID 5 (V): -4.984 -0.114 ----- ----- ----- ----- RESID 6 (D): 5.162 ----- ----- ----- ----- ----- RESID 7 (C): 6.572 0.777 ----- ----- ----- ----- RESID 8 (G): 1.406 ----- ----- ----- ----- ----- RESID 9 (E): -1.336 0.050 ----- ----- ----- ----- RESID 10 (F): -1.684 -0.037 ----- ----- ----- ----- RESID 11 (Q): -2.526 -0.101 ----- ----- ----- ----- RESID 12 (D): 2.310 -0.110 ----- ----- ----- ----- RESID 13 (T): 6.873 -0.262 ----- ----- ----- ----- RESID 14 (K): -3.091 -0.154 ----- ----- ----- ----- RESID 15 (V): -0.317 -0.222 ----- ----- ----- ----- RESID 16 (Y): 6.372 -0.351 ----- ----- ----- ----- RESID 17 (C): 3.041 0.222 ----- ----- ----- ----- RESID 18 (T): -0.587 0.259 ----- ----- ----- ----- RESID 19 (R): -2.358 -0.027 ----- ----- ----- ----- RESID 20 (E): -0.417 -0.196 ----- ----- ----- ----- RESID 21 (S): 0.538 -0.530 ----- ----- ----- ----- RESID 22 (N): 1.099 0.085 ----- ----- ----- ----- RESID 24 (H): 2.656 -1.152 ----- ----- ----- ----- RESID 25 (C): -3.229 -0.052 ----- ----- ----- ----- RESID 26 (G): 1.600 ----- ----- ----- ----- ----- RESID 27 (S): 0.951 -0.140 ----- ----- ----- ----- RESID 28 (D): -0.006 -0.007 ----- ----- ----- ----- RESID 29 (G): 2.351 ----- ----- ----- ----- ----- RESID 30 (Q): -0.822 0.138 ----- ----- ----- ----- RESID 31 (T): 2.479 -0.693 ----- ----- ----- ----- RESID 32 (Y): 3.906 -0.255 ----- ----- ----- ----- RESID 33 (G): 1.170 ----- ----- ----- ----- ----- RESID 34 (N): -1.989 0.028 ----- ----- ----- ----- RESID 35 (K): -0.889 -0.729 ----- ----- ----- ----- RESID 36 (C): 3.091 -1.446 ----- ----- ----- ----- RESID 37 (A): -1.979 -0.084 ----- ----- ----- ----- RESID 38 (F): 3.342 -0.848 ----- ----- ----- ----- RESID 39 (C): -1.295 0.037 ----- ----- ----- ----- RESID 40 (K): -2.394 -0.105 ----- ----- ----- ----- RESID 41 (A): 1.790 -0.003 ----- ----- ----- ----- RESID 42 (I): 1.782 -0.206 ----- ----- ----- ----- RESID 43 (V): 0.911 0.216 ----- ----- ----- ----- RESID 44 (K): 5.904 -0.132 ----- ----- ----- ----- RESID 45 (S): -0.861 -0.031 ----- ----- ----- ----- RESID 46 (G): 4.706 ----- ----- ----- ----- ----- RESID 47 (G): -2.322 ----- ----- ----- ----- ----- RESID 48 (K): -0.547 -0.043 ----- ----- ----- ----- RESID 49 (I): -1.931 -0.114 ----- ----- ----- ----- RESID 50 (S): -1.281 -0.205 ----- ----- ----- ----- RESID 51 (L): -0.346 -0.122 ----- ----- ----- ----- RESID 52 (K): 5.474 0.073 ----- ----- ----- ----- RESID 53 (H): -9.204 -0.025 ----- ----- ----- ----- RESID 55 (G): 1.151 ----- ----- ----- ----- ----- RESID 56 (K): -4.198 -0.350 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 53 Average Difference: -0.261 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 52 Average Difference: 0.072 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.255 109.255 108.963 0.292 RESID 3 (G): N 108.760 108.760 110.592 -1.832 RESID 4 (Q): N 119.481 119.481 124.493 -5.012 RESID 4 (Q): HA 4.396 4.396 4.471 -0.075 RESID 5 (V): N 121.615 121.615 119.011 2.604 RESID 5 (V): HA 4.125 4.125 4.221 -0.096 RESID 6 (D): N 125.372 125.372 119.663 5.709 RESID 7 (C): N 123.728 123.728 120.639 3.089 RESID 7 (C): HA 5.026 5.026 4.423 0.603 RESID 8 (G): N 111.717 111.717 108.041 3.676 RESID 9 (E): N 119.502 119.502 122.291 -2.789 RESID 9 (E): HA 4.041 4.041 4.032 0.009 RESID 10 (F): N 116.513 116.513 117.851 -1.338 RESID 10 (F): HA 4.782 4.782 4.780 0.002 RESID 11 (Q): N 118.042 118.042 119.623 -1.581 RESID 11 (Q): HA 3.963 3.963 3.961 0.002 RESID 12 (D): N 120.313 120.313 118.006 2.307 RESID 12 (D): HA 4.503 4.503 4.582 -0.079 RESID 13 (T): N 118.013 118.013 120.989 -2.976 RESID 13 (T): HA 4.090 4.090 4.021 0.069 RESID 14 (K): N 119.942 119.942 118.690 1.252 RESID 14 (K): HA 4.161 4.161 4.237 -0.076 RESID 15 (V): N 120.212 120.212 121.054 -0.842 RESID 15 (V): HA 3.888 3.888 3.876 0.012 RESID 16 (Y): N 126.887 126.887 124.189 2.698 RESID 16 (Y): HA 4.683 4.683 4.811 -0.128 RESID 17 (C): N 120.474 120.474 117.160 3.314 RESID 17 (C): HA 4.948 4.948 4.723 0.225 RESID 18 (T): N 113.766 113.766 115.059 -1.293 RESID 18 (T): HA 4.656 4.656 4.472 0.184 RESID 19 (R): N 116.621 116.621 119.062 -2.441 RESID 19 (R): HA 4.314 4.314 4.358 -0.044 RESID 20 (E): N 121.887 121.887 122.893 -1.006 RESID 20 (E): HA 4.111 4.111 4.319 -0.208 RESID 21 (S): N 118.596 118.596 120.319 -1.723 RESID 21 (S): HA 3.858 3.858 4.533 -0.675 RESID 22 (N): N 122.807 122.807 124.930 -2.123 RESID 22 (N): HA 5.019 5.019 5.016 0.003 RESID 24 (H): N 121.461 121.461 123.984 -2.523 RESID 24 (H): HA 4.129 4.129 5.022 -0.893 RESID 25 (C): N 122.306 122.306 124.766 -2.460 RESID 25 (C): HA 5.096 5.096 4.587 0.509 RESID 26 (G): N 116.561 116.561 115.600 0.961 RESID 27 (S): N 116.705 116.705 117.511 -0.806 RESID 27 (S): HA 3.999 3.999 4.236 -0.237 RESID 28 (D): N 121.184 121.184 119.509 1.675 RESID 28 (D): HA 4.477 4.477 4.658 -0.181 RESID 29 (G): N 109.717 109.717 108.222 1.495 RESID 30 (Q): N 119.919 119.919 121.171 -1.252 RESID 30 (Q): HA 4.294 4.294 4.212 0.082 RESID 31 (T): N 120.852 120.852 120.833 0.019 RESID 31 (T): HA 4.612 4.612 5.065 -0.453 RESID 32 (Y): N 129.107 129.107 123.865 5.242 RESID 32 (Y): HA 4.485 4.485 4.855 -0.370 RESID 33 (G): N 109.097 109.097 110.620 -1.523 RESID 34 (N): N 109.942 109.942 115.067 -5.125 RESID 34 (N): HA 5.064 5.064 5.259 -0.195 RESID 35 (K): N 119.128 119.128 119.656 -0.528 RESID 35 (K): HA 3.029 3.029 4.278 -1.249 RESID 36 (C): N 119.799 119.799 118.294 1.505 RESID 36 (C): HA 2.569 2.569 4.221 -1.652 RESID 37 (A): N 122.356 122.356 122.093 0.263 RESID 37 (A): HA 3.879 3.879 4.074 -0.195 RESID 38 (F): N 119.315 119.315 114.359 4.956 RESID 38 (F): HA 3.588 3.588 4.672 -1.084 RESID 39 (C): N 117.511 117.511 119.658 -2.147 RESID 39 (C): HA 3.986 3.986 3.982 0.004 RESID 40 (K): N 119.465 119.465 122.656 -3.191 RESID 40 (K): HA 3.854 3.854 4.016 -0.162 RESID 41 (A): N 123.083 123.083 119.299 3.784 RESID 41 (A): HA 4.052 4.052 4.014 0.038 RESID 42 (I): N 120.832 120.832 120.790 0.042 RESID 42 (I): HA 3.210 3.210 3.657 -0.447 RESID 43 (V): N 121.341 121.341 120.035 1.306 RESID 43 (V): HA 3.690 3.690 3.948 -0.258 RESID 44 (K): N 122.202 122.202 118.053 4.149 RESID 44 (K): HA 4.074 4.074 4.201 -0.127 RESID 45 (S): N 111.517 111.517 113.683 -2.166 RESID 45 (S): HA 4.475 4.475 4.567 -0.092 RESID 46 (G): N 112.139 112.139 107.159 4.980 RESID 47 (G): N 105.513 105.513 108.475 -2.962 RESID 48 (K): N 118.918 118.918 118.305 0.613 RESID 48 (K): HA 4.147 4.147 4.127 0.020 RESID 49 (I): N 118.074 118.074 121.017 -2.943 RESID 49 (I): HA 3.963 3.963 4.134 -0.171 RESID 50 (S): N 118.567 118.567 121.090 -2.523 RESID 50 (S): HA 4.677 4.677 4.681 -0.004 RESID 51 (L): N 121.924 121.924 121.081 0.843 RESID 51 (L): HA 4.336 4.336 4.468 -0.132 RESID 52 (K): N 131.859 131.859 125.136 6.723 RESID 52 (K): HA 4.315 4.315 4.336 -0.021 RESID 53 (H): N 107.367 107.367 118.186 -10.819 RESID 53 (H): HA 4.880 4.880 4.885 -0.005 RESID 55 (G): N 114.104 114.104 112.370 1.734 RESID 56 (K): N 113.793 113.793 119.443 -5.650 RESID 56 (K): HA 3.978 3.978 4.113 -0.135 N HA C CA CB H RESID 3 (G): -1.832 ----- ----- ----- ----- ----- RESID 4 (Q): -5.012 -0.075 ----- ----- ----- ----- RESID 5 (V): 2.604 -0.096 ----- ----- ----- ----- RESID 6 (D): 5.709 ----- ----- ----- ----- ----- RESID 7 (C): 3.089 0.603 ----- ----- ----- ----- RESID 8 (G): 3.676 ----- ----- ----- ----- ----- RESID 9 (E): -2.789 0.009 ----- ----- ----- ----- RESID 10 (F): -1.338 0.002 ----- ----- ----- ----- RESID 11 (Q): -1.581 0.002 ----- ----- ----- ----- RESID 12 (D): 2.307 -0.079 ----- ----- ----- ----- RESID 13 (T): -2.976 0.069 ----- ----- ----- ----- RESID 14 (K): 1.252 -0.076 ----- ----- ----- ----- RESID 15 (V): -0.842 0.012 ----- ----- ----- ----- RESID 16 (Y): 2.698 -0.128 ----- ----- ----- ----- RESID 17 (C): 3.314 0.225 ----- ----- ----- ----- RESID 18 (T): -1.293 0.184 ----- ----- ----- ----- RESID 19 (R): -2.441 -0.044 ----- ----- ----- ----- RESID 20 (E): -1.006 -0.208 ----- ----- ----- ----- RESID 21 (S): -1.723 -0.675 ----- ----- ----- ----- RESID 22 (N): -2.123 0.003 ----- ----- ----- ----- RESID 24 (H): -2.523 -0.893 ----- ----- ----- ----- RESID 25 (C): -2.460 0.509 ----- ----- ----- ----- RESID 26 (G): 0.961 ----- ----- ----- ----- ----- RESID 27 (S): -0.806 -0.237 ----- ----- ----- ----- RESID 28 (D): 1.675 -0.181 ----- ----- ----- ----- RESID 29 (G): 1.495 ----- ----- ----- ----- ----- RESID 30 (Q): -1.252 0.082 ----- ----- ----- ----- RESID 31 (T): 0.019 -0.453 ----- ----- ----- ----- RESID 32 (Y): 5.242 -0.370 ----- ----- ----- ----- RESID 33 (G): -1.523 ----- ----- ----- ----- ----- RESID 34 (N): -5.125 -0.195 ----- ----- ----- ----- RESID 35 (K): -0.528 -1.249 ----- ----- ----- ----- RESID 36 (C): 1.505 -1.652 ----- ----- ----- ----- RESID 37 (A): 0.263 -0.195 ----- ----- ----- ----- RESID 38 (F): 4.956 -1.084 ----- ----- ----- ----- RESID 39 (C): -2.147 0.004 ----- ----- ----- ----- RESID 40 (K): -3.191 -0.162 ----- ----- ----- ----- RESID 41 (A): 3.784 0.038 ----- ----- ----- ----- RESID 42 (I): 0.042 -0.447 ----- ----- ----- ----- RESID 43 (V): 1.306 -0.258 ----- ----- ----- ----- RESID 44 (K): 4.149 -0.127 ----- ----- ----- ----- RESID 45 (S): -2.166 -0.092 ----- ----- ----- ----- RESID 46 (G): 4.980 ----- ----- ----- ----- ----- RESID 47 (G): -2.962 ----- ----- ----- ----- ----- RESID 48 (K): 0.613 0.020 ----- ----- ----- ----- RESID 49 (I): -2.943 -0.171 ----- ----- ----- ----- RESID 50 (S): -2.523 -0.004 ----- ----- ----- ----- RESID 51 (L): 0.843 -0.132 ----- ----- ----- ----- RESID 52 (K): 6.723 -0.021 ----- ----- ----- ----- RESID 53 (H): -10.819 -0.005 ----- ----- ----- ----- RESID 55 (G): 1.734 ----- ----- ----- ----- ----- RESID 56 (K): -5.650 -0.135 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 53 Average Difference: 0.120 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 52 Average Difference: 0.093 +/- 0.431 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm