For BMRB entry 19859: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.935 -1.210 RESID 27 (G): CA 45.638 45.638 44.947 0.691 RESID 27 (G): H 8.669 8.669 8.285 0.384 RESID 28 (L): N 121.694 121.694 122.300 -0.606 RESID 28 (L): HA 4.337 4.337 4.072 0.265 RESID 28 (L): CA 56.827 56.827 57.689 -0.862 RESID 28 (L): CB 42.011 42.011 41.791 0.220 RESID 28 (L): H 8.268 8.268 7.950 0.318 RESID 29 (K): N 119.920 119.920 118.221 1.699 RESID 29 (K): HA 4.159 4.159 3.983 0.176 RESID 29 (K): CA 59.038 59.038 59.432 -0.395 RESID 29 (K): H 8.221 8.221 8.399 -0.178 RESID 30 (K): N 119.059 119.059 120.078 -1.019 RESID 30 (K): HA 4.138 4.138 4.078 0.060 RESID 30 (K): CA 58.883 58.883 59.334 -0.451 RESID 30 (K): H 7.987 7.987 7.660 0.327 RESID 31 (L): N 120.964 120.964 120.160 0.804 RESID 31 (L): HA 4.212 4.212 4.277 -0.065 RESID 31 (L): CB 41.829 41.829 41.596 0.233 RESID 31 (L): H 7.929 7.929 8.287 -0.358 RESID 32 (G): N 105.550 105.550 105.768 -0.218 RESID 32 (G): CA 46.955 46.955 46.739 0.216 RESID 32 (G): H 8.431 8.431 8.428 0.003 RESID 33 (K): N 120.220 120.220 119.694 0.526 RESID 33 (K): HA 4.258 4.258 4.377 -0.119 RESID 33 (K): CA 58.088 58.088 57.532 0.556 RESID 33 (K): H 7.974 7.974 7.624 0.350 RESID 34 (K): N 121.616 121.616 121.016 0.600 RESID 34 (K): HA 4.213 4.213 4.099 0.114 RESID 34 (K): H 8.123 8.123 7.515 0.608 RESID 35 (L): N 120.254 120.254 120.612 -0.358 RESID 35 (L): HA 4.231 4.231 4.044 0.187 RESID 35 (L): CB 41.648 41.648 41.755 -0.107 RESID 35 (L): H 8.464 8.464 7.688 0.776 RESID 36 (E): HA 4.128 4.128 3.965 0.163 RESID 36 (E): CA 59.080 59.080 59.612 -0.532 RESID 36 (E): CB 29.912 29.912 29.081 0.831 RESID 36 (E): H 8.362 8.362 8.342 0.020 RESID 37 (G): N 106.614 106.614 106.303 0.311 RESID 37 (G): CA 46.598 46.598 46.904 -0.306 RESID 37 (G): H 8.223 8.223 7.771 0.452 RESID 38 (A): HA 4.234 4.234 4.244 -0.010 RESID 38 (A): CA 54.759 54.759 54.704 0.055 RESID 38 (A): CB 17.768 17.768 18.285 -0.516 RESID 38 (A): H 8.178 8.178 7.639 0.539 RESID 39 (G): N 105.380 105.380 105.888 -0.508 RESID 39 (G): CA 46.654 46.654 47.047 -0.394 RESID 39 (G): H 8.451 8.451 7.986 0.465 RESID 40 (K): N 120.181 120.181 120.339 -0.158 RESID 40 (K): HA 4.227 4.227 4.003 0.224 RESID 40 (K): H 8.057 8.057 7.562 0.495 RESID 41 (R): N 118.876 118.876 118.549 0.327 RESID 41 (R): HA 4.168 4.168 4.411 -0.243 RESID 41 (R): CA 59.171 59.171 58.047 1.124 RESID 41 (R): CB 29.998 29.998 29.954 0.044 RESID 41 (R): H 7.890 7.890 7.442 0.448 RESID 42 (V): HA 3.793 3.793 3.802 -0.009 RESID 42 (V): CA 65.612 65.612 65.801 -0.189 RESID 42 (V): CB 31.999 31.999 31.545 0.454 RESID 42 (V): H 8.117 8.117 8.778 -0.661 RESID 43 (F): HA 4.352 4.352 4.145 0.207 RESID 43 (F): CA 60.722 60.722 59.798 0.924 RESID 43 (F): CB 38.916 38.916 37.411 1.505 RESID 43 (F): H 8.361 8.361 8.033 0.328 RESID 44 (K): N 119.689 119.689 119.267 0.422 RESID 44 (K): HA 4.192 4.192 3.534 0.658 RESID 44 (K): CA 58.092 58.092 58.814 -0.722 RESID 44 (K): H 8.369 8.369 7.752 0.617 RESID 45 (A): N 121.950 121.950 121.539 0.411 RESID 45 (A): HA 4.214 4.214 4.126 0.088 RESID 45 (A): CA 54.508 54.508 54.617 -0.109 RESID 45 (A): CB 18.043 18.043 18.414 -0.371 RESID 45 (A): H 8.306 8.306 8.131 0.175 RESID 46 (S): HA 4.308 4.308 4.316 -0.008 RESID 46 (S): CA 60.546 60.546 61.220 -0.674 RESID 46 (S): CB 63.181 63.181 63.585 -0.404 RESID 46 (S): H 8.118 8.118 8.212 -0.094 RESID 47 (E): N 121.720 121.720 121.737 -0.017 RESID 47 (E): HA 4.066 4.066 3.984 0.082 RESID 47 (E): CA 58.571 58.571 59.011 -0.440 RESID 47 (E): CB 29.675 29.675 28.785 0.890 RESID 47 (E): H 8.028 8.028 8.517 -0.489 RESID 48 (K): N 117.349 117.349 120.415 -3.066 RESID 48 (K): HA 4.263 4.263 4.078 0.185 RESID 48 (K): CA 57.335 57.335 58.304 -0.969 RESID 48 (K): CB 32.549 32.549 32.587 -0.038 RESID 48 (K): H 7.791 7.791 7.599 0.192 RESID 49 (A): N 120.142 120.142 119.928 0.214 RESID 49 (A): HA 4.405 4.405 4.532 -0.127 RESID 49 (A): CA 52.635 52.635 51.464 1.171 RESID 49 (A): CB 18.796 18.796 18.736 0.060 RESID 49 (A): H 7.807 7.807 7.831 -0.024 RESID 50 (L): N 119.907 119.907 121.914 -2.007 RESID 50 (L): HA 4.343 4.343 4.137 0.206 RESID 50 (L): CA 58.666 58.666 60.472 -1.806 RESID 50 (L): CB 40.193 40.193 40.114 0.079 RESID 50 (L): H 7.830 7.830 7.372 0.458 RESID 51 (P): HA 4.301 4.301 4.268 0.033 RESID 51 (P): CA 65.614 65.614 65.837 -0.223 RESID 51 (P): CB 31.216 31.216 31.034 0.182 RESID 52 (V): N 117.297 117.297 117.095 0.202 RESID 52 (V): HA 3.828 3.828 3.989 -0.161 RESID 52 (V): CA 65.316 65.316 64.877 0.439 RESID 52 (V): CB 32.030 32.030 32.055 -0.025 RESID 52 (V): H 7.422 7.422 7.345 0.077 RESID 53 (V): N 119.267 119.267 120.871 -1.604 RESID 53 (V): HA 3.714 3.714 4.168 -0.454 RESID 53 (V): CA 66.044 66.044 63.959 2.085 RESID 53 (V): CB 32.077 32.077 32.411 -0.334 RESID 53 (V): H 7.798 7.798 8.158 -0.360 RESID 54 (V): HA 3.714 3.714 4.169 -0.455 RESID 54 (V): CA 66.044 66.044 65.716 0.328 RESID 54 (V): CB 31.952 31.952 30.138 1.814 RESID 54 (V): H 8.360 8.360 8.743 -0.383 RESID 55 (G): N 106.780 106.780 109.772 -2.992 RESID 55 (G): CA 46.577 46.577 47.906 -1.329 RESID 55 (G): H 7.761 7.761 7.871 -0.110 RESID 56 (I): HA 3.943 3.943 3.888 0.055 RESID 56 (I): CB 38.235 38.235 37.720 0.515 RESID 56 (I): H 8.180 8.180 7.711 0.469 RESID 57 (K): N 120.181 120.181 120.524 -0.343 RESID 57 (K): HA 4.200 4.200 4.097 0.103 RESID 57 (K): CA 57.864 57.864 59.025 -1.161 RESID 57 (K): CB 32.033 32.033 32.143 -0.110 RESID 57 (K): H 8.213 8.213 7.456 0.757 RESID 58 (A): N 121.446 121.446 121.228 0.218 RESID 58 (A): HA 4.262 4.262 4.235 0.027 RESID 58 (A): CA 53.751 53.751 54.465 -0.714 RESID 58 (A): CB 18.539 18.539 18.748 -0.209 RESID 58 (A): H 8.259 8.259 8.528 -0.269 RESID 59 (I): N 116.123 116.123 115.003 1.120 RESID 59 (I): HA 4.144 4.144 4.325 -0.181 RESID 59 (I): CA 62.549 62.549 61.751 0.798 RESID 59 (I): CB 38.403 38.403 38.383 0.021 RESID 59 (I): H 7.711 7.711 7.406 0.305 RESID 60 (G): N 110.484 110.484 106.763 3.721 RESID 60 (G): CA 45.577 45.577 44.715 0.862 RESID 60 (G): H 8.169 8.169 8.154 0.015 N HA C CA CB H RESID 28 (L): -0.606 0.265 ----- -0.862 0.220 0.318 RESID 29 (K): 1.699 0.176 ----- -0.395 ----- -0.178 RESID 30 (K): -1.019 0.060 ----- -0.451 ----- 0.327 RESID 31 (L): 0.804 -0.065 ----- ----- 0.233 -0.358 RESID 32 (G): -0.218 ----- ----- 0.216 ----- 0.003 RESID 33 (K): 0.526 -0.119 ----- 0.556 ----- 0.350 RESID 34 (K): 0.600 0.114 ----- ----- ----- 0.608 RESID 35 (L): -0.358 0.187 ----- ----- -0.107 0.776 RESID 36 (E): ----- 0.163 ----- -0.532 0.831 0.020 RESID 37 (G): 0.311 ----- ----- -0.306 ----- 0.452 RESID 38 (A): ----- -0.010 ----- 0.055 -0.516 0.539 RESID 39 (G): -0.508 ----- ----- -0.394 ----- 0.465 RESID 40 (K): -0.158 0.224 ----- ----- ----- 0.495 RESID 41 (R): 0.327 -0.243 ----- 1.124 0.044 0.448 RESID 42 (V): ----- -0.009 ----- -0.189 0.454 -0.661 RESID 43 (F): ----- 0.207 ----- 0.924 1.505 0.328 RESID 44 (K): 0.422 0.658 ----- -0.722 ----- 0.617 RESID 45 (A): 0.411 0.088 ----- -0.109 -0.371 0.175 RESID 46 (S): ----- -0.008 ----- -0.674 -0.404 -0.094 RESID 47 (E): -0.017 0.082 ----- -0.440 0.890 -0.489 RESID 48 (K): -3.066 0.185 ----- -0.969 -0.038 0.192 RESID 49 (A): 0.214 -0.127 ----- 1.171 0.060 -0.024 RESID 50 (L): -2.007 0.206 ----- -1.806 0.079 0.458 RESID 51 (P): ----- 0.033 ----- -0.223 0.182 ----- RESID 52 (V): 0.202 -0.161 ----- 0.439 -0.025 0.077 RESID 53 (V): -1.604 -0.454 ----- 2.085 -0.334 -0.360 RESID 54 (V): ----- -0.455 ----- 0.328 1.814 -0.383 RESID 55 (G): -2.992 ----- ----- -1.329 ----- -0.110 RESID 56 (I): ----- 0.055 ----- ----- 0.515 0.469 RESID 57 (K): -0.343 0.103 ----- -1.161 -0.110 0.757 RESID 58 (A): 0.218 0.027 ----- -0.714 -0.209 -0.269 RESID 59 (I): 1.120 -0.181 ----- 0.798 0.021 0.305 RESID 60 (G): 3.721 ----- ----- 0.862 ----- 0.015 DATA CS_STAT_INFO N RMS: 1.364 ppm Count: 26 Average Difference: 0.136 +/- 1.384 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 40 Average Difference: -0.100 +/- 0.215 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: 0.852 ppm Count: 29 Average Difference: 0.070 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.618 ppm Count: 22 Average Difference: -0.215 +/- 0.593 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 33 Average Difference: -0.171 +/- 0.375 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 111.329 -2.604 RESID 27 (G): CA 45.638 45.638 45.297 0.341 RESID 27 (G): H 8.669 8.669 8.385 0.284 RESID 28 (L): N 121.694 121.694 122.471 -0.777 RESID 28 (L): HA 4.337 4.337 4.016 0.321 RESID 28 (L): CA 56.827 56.827 58.036 -1.209 RESID 28 (L): CB 42.011 42.011 41.753 0.258 RESID 28 (L): H 8.268 8.268 7.943 0.325 RESID 29 (K): N 119.920 119.920 117.585 2.335 RESID 29 (K): HA 4.159 4.159 3.964 0.195 RESID 29 (K): CA 59.038 59.038 59.211 -0.173 RESID 29 (K): H 8.221 8.221 8.406 -0.185 RESID 30 (K): N 119.059 119.059 119.805 -0.746 RESID 30 (K): HA 4.138 4.138 4.079 0.059 RESID 30 (K): CA 58.883 58.883 59.128 -0.245 RESID 30 (K): H 7.987 7.987 7.408 0.579 RESID 31 (L): N 120.964 120.964 119.996 0.968 RESID 31 (L): HA 4.212 4.212 4.264 -0.052 RESID 31 (L): CB 41.829 41.829 41.938 -0.109 RESID 31 (L): H 7.929 7.929 8.162 -0.233 RESID 32 (G): N 105.550 105.550 106.624 -1.074 RESID 32 (G): CA 46.955 46.955 47.071 -0.115 RESID 32 (G): H 8.431 8.431 8.648 -0.217 RESID 33 (K): N 120.220 120.220 118.772 1.448 RESID 33 (K): HA 4.258 4.258 4.503 -0.245 RESID 33 (K): CA 58.088 58.088 56.786 1.302 RESID 33 (K): H 7.974 7.974 7.582 0.392 RESID 34 (K): N 121.616 121.616 121.961 -0.345 RESID 34 (K): HA 4.213 4.213 4.099 0.114 RESID 34 (K): H 8.123 8.123 7.586 0.537 RESID 35 (L): N 120.254 120.254 119.346 0.908 RESID 35 (L): HA 4.231 4.231 4.102 0.129 RESID 35 (L): CB 41.648 41.648 41.117 0.531 RESID 35 (L): H 8.464 8.464 7.574 0.890 RESID 36 (E): HA 4.128 4.128 3.983 0.145 RESID 36 (E): CA 59.080 59.080 59.394 -0.314 RESID 36 (E): CB 29.912 29.912 29.157 0.755 RESID 36 (E): H 8.362 8.362 8.578 -0.216 RESID 37 (G): N 106.614 106.614 106.259 0.355 RESID 37 (G): CA 46.598 46.598 46.862 -0.264 RESID 37 (G): H 8.223 8.223 7.825 0.398 RESID 38 (A): HA 4.234 4.234 4.275 -0.041 RESID 38 (A): CA 54.759 54.759 54.630 0.129 RESID 38 (A): CB 17.768 17.768 18.331 -0.563 RESID 38 (A): H 8.178 8.178 7.766 0.412 RESID 39 (G): N 105.380 105.380 105.996 -0.616 RESID 39 (G): CA 46.654 46.654 47.050 -0.396 RESID 39 (G): H 8.451 8.451 7.952 0.499 RESID 40 (K): N 120.181 120.181 120.206 -0.025 RESID 40 (K): HA 4.227 4.227 3.982 0.245 RESID 40 (K): H 8.057 8.057 7.530 0.527 RESID 41 (R): N 118.876 118.876 117.698 1.178 RESID 41 (R): HA 4.168 4.168 4.395 -0.227 RESID 41 (R): CA 59.171 59.171 57.893 1.278 RESID 41 (R): CB 29.998 29.998 30.006 -0.009 RESID 41 (R): H 7.890 7.890 7.469 0.421 RESID 42 (V): HA 3.793 3.793 3.784 0.009 RESID 42 (V): CA 65.612 65.612 65.821 -0.209 RESID 42 (V): CB 31.999 31.999 31.490 0.509 RESID 42 (V): H 8.117 8.117 8.734 -0.617 RESID 43 (F): HA 4.352 4.352 4.286 0.066 RESID 43 (F): CA 60.722 60.722 58.675 2.047 RESID 43 (F): CB 38.916 38.916 37.222 1.694 RESID 43 (F): H 8.361 8.361 8.042 0.319 RESID 44 (K): N 119.689 119.689 119.829 -0.140 RESID 44 (K): HA 4.192 4.192 3.499 0.693 RESID 44 (K): CA 58.092 58.092 58.708 -0.616 RESID 44 (K): H 8.369 8.369 7.730 0.639 RESID 45 (A): N 121.950 121.950 120.607 1.343 RESID 45 (A): HA 4.214 4.214 4.099 0.115 RESID 45 (A): CA 54.508 54.508 54.776 -0.268 RESID 45 (A): CB 18.043 18.043 18.544 -0.501 RESID 45 (A): H 8.306 8.306 8.204 0.102 RESID 46 (S): HA 4.308 4.308 4.234 0.074 RESID 46 (S): CA 60.546 60.546 60.868 -0.322 RESID 46 (S): CB 63.181 63.181 63.611 -0.430 RESID 46 (S): H 8.118 8.118 8.202 -0.084 RESID 47 (E): N 121.720 121.720 122.280 -0.560 RESID 47 (E): HA 4.066 4.066 3.991 0.075 RESID 47 (E): CA 58.571 58.571 58.845 -0.274 RESID 47 (E): CB 29.675 29.675 28.622 1.054 RESID 47 (E): H 8.028 8.028 8.601 -0.573 RESID 48 (K): N 117.349 117.349 119.918 -2.569 RESID 48 (K): HA 4.263 4.263 4.083 0.180 RESID 48 (K): CA 57.335 57.335 58.501 -1.166 RESID 48 (K): CB 32.549 32.549 32.506 0.043 RESID 48 (K): H 7.791 7.791 7.618 0.173 RESID 49 (A): N 120.142 120.142 119.936 0.206 RESID 49 (A): HA 4.405 4.405 4.572 -0.167 RESID 49 (A): CA 52.635 52.635 51.740 0.895 RESID 49 (A): CB 18.796 18.796 18.922 -0.126 RESID 49 (A): H 7.807 7.807 7.703 0.104 RESID 50 (L): N 119.907 119.907 121.805 -1.898 RESID 50 (L): HA 4.343 4.343 4.150 0.193 RESID 50 (L): CA 58.666 58.666 60.234 -1.568 RESID 50 (L): CB 40.193 40.193 40.162 0.031 RESID 50 (L): H 7.830 7.830 7.409 0.421 RESID 51 (P): HA 4.301 4.301 4.266 0.035 RESID 51 (P): CA 65.614 65.614 65.802 -0.188 RESID 51 (P): CB 31.216 31.216 31.030 0.186 RESID 52 (V): N 117.297 117.297 115.475 1.822 RESID 52 (V): HA 3.828 3.828 4.033 -0.205 RESID 52 (V): CA 65.316 65.316 64.746 0.570 RESID 52 (V): CB 32.030 32.030 31.849 0.181 RESID 52 (V): H 7.422 7.422 7.254 0.168 RESID 53 (V): N 119.267 119.267 118.893 0.374 RESID 53 (V): HA 3.714 3.714 4.150 -0.436 RESID 53 (V): CA 66.044 66.044 64.425 1.619 RESID 53 (V): CB 32.077 32.077 33.088 -1.011 RESID 53 (V): H 7.798 7.798 8.086 -0.288 RESID 54 (V): HA 3.714 3.714 3.928 -0.214 RESID 54 (V): CA 66.044 66.044 65.871 0.173 RESID 54 (V): CB 31.952 31.952 31.351 0.601 RESID 54 (V): H 8.360 8.360 8.823 -0.463 RESID 55 (G): N 106.780 106.780 109.186 -2.406 RESID 55 (G): CA 46.577 46.577 47.971 -1.394 RESID 55 (G): H 7.761 7.761 7.953 -0.192 RESID 56 (I): HA 3.943 3.943 3.933 0.010 RESID 56 (I): CB 38.235 38.235 37.798 0.437 RESID 56 (I): H 8.180 8.180 7.456 0.724 RESID 57 (K): N 120.181 120.181 120.299 -0.118 RESID 57 (K): HA 4.200 4.200 4.111 0.089 RESID 57 (K): CA 57.864 57.864 59.109 -1.245 RESID 57 (K): CB 32.033 32.033 32.463 -0.430 RESID 57 (K): H 8.213 8.213 7.447 0.766 RESID 58 (A): N 121.446 121.446 121.085 0.361 RESID 58 (A): HA 4.262 4.262 4.226 0.036 RESID 58 (A): CA 53.751 53.751 54.432 -0.681 RESID 58 (A): CB 18.539 18.539 18.729 -0.190 RESID 58 (A): H 8.259 8.259 8.525 -0.266 RESID 59 (I): N 116.123 116.123 115.378 0.745 RESID 59 (I): HA 4.144 4.144 4.379 -0.235 RESID 59 (I): CA 62.549 62.549 62.450 0.099 RESID 59 (I): CB 38.403 38.403 38.304 0.099 RESID 59 (I): H 7.711 7.711 7.383 0.328 RESID 60 (G): N 110.484 110.484 106.503 3.981 RESID 60 (G): CA 45.577 45.577 44.615 0.962 RESID 60 (G): H 8.169 8.169 8.128 0.041 N HA C CA CB H RESID 28 (L): -0.777 0.321 ----- -1.209 0.258 0.325 RESID 29 (K): 2.335 0.195 ----- -0.173 ----- -0.185 RESID 30 (K): -0.746 0.059 ----- -0.245 ----- 0.579 RESID 31 (L): 0.968 -0.052 ----- ----- -0.109 -0.233 RESID 32 (G): -1.074 ----- ----- -0.115 ----- -0.217 RESID 33 (K): 1.448 -0.245 ----- 1.302 ----- 0.392 RESID 34 (K): -0.345 0.114 ----- ----- ----- 0.537 RESID 35 (L): 0.908 0.129 ----- ----- 0.531 0.890 RESID 36 (E): ----- 0.145 ----- -0.314 0.755 -0.216 RESID 37 (G): 0.355 ----- ----- -0.264 ----- 0.398 RESID 38 (A): ----- -0.041 ----- 0.129 -0.563 0.412 RESID 39 (G): -0.616 ----- ----- -0.396 ----- 0.499 RESID 40 (K): -0.025 0.245 ----- ----- ----- 0.527 RESID 41 (R): 1.178 -0.227 ----- 1.278 -0.009 0.421 RESID 42 (V): ----- 0.009 ----- -0.209 0.509 -0.617 RESID 43 (F): ----- 0.066 ----- 2.047 1.694 0.319 RESID 44 (K): -0.140 0.693 ----- -0.616 ----- 0.639 RESID 45 (A): 1.343 0.115 ----- -0.268 -0.501 0.102 RESID 46 (S): ----- 0.074 ----- -0.322 -0.430 -0.084 RESID 47 (E): -0.560 0.075 ----- -0.274 1.054 -0.573 RESID 48 (K): -2.569 0.180 ----- -1.166 0.043 0.173 RESID 49 (A): 0.206 -0.167 ----- 0.895 -0.126 0.104 RESID 50 (L): -1.898 0.193 ----- -1.568 0.031 0.421 RESID 51 (P): ----- 0.035 ----- -0.188 0.186 ----- RESID 52 (V): 1.822 -0.205 ----- 0.570 0.181 0.168 RESID 53 (V): 0.374 -0.436 ----- 1.619 -1.011 -0.288 RESID 54 (V): ----- -0.214 ----- 0.173 0.601 -0.463 RESID 55 (G): -2.406 ----- ----- -1.394 ----- -0.192 RESID 56 (I): ----- 0.010 ----- ----- 0.437 0.724 RESID 57 (K): -0.118 0.089 ----- -1.245 -0.430 0.766 RESID 58 (A): 0.361 0.036 ----- -0.681 -0.190 -0.266 RESID 59 (I): 0.745 -0.235 ----- 0.099 0.099 0.328 RESID 60 (G): 3.981 ----- ----- 0.962 ----- 0.041 DATA CS_STAT_INFO N RMS: 1.501 ppm Count: 26 Average Difference: -0.083 +/- 1.529 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 40 Average Difference: -0.106 +/- 0.215 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: 0.885 ppm Count: 29 Average Difference: 0.043 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.596 ppm Count: 22 Average Difference: -0.137 +/- 0.594 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 33 Average Difference: -0.173 +/- 0.399 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 110.627 -1.902 RESID 27 (G): CA 45.638 45.638 45.406 0.233 RESID 27 (G): H 8.669 8.669 8.442 0.227 RESID 28 (L): N 121.694 121.694 123.207 -1.513 RESID 28 (L): HA 4.337 4.337 3.986 0.351 RESID 28 (L): CA 56.827 56.827 58.148 -1.321 RESID 28 (L): CB 42.011 42.011 41.570 0.441 RESID 28 (L): H 8.268 8.268 8.085 0.183 RESID 29 (K): N 119.920 119.920 116.028 3.892 RESID 29 (K): HA 4.159 4.159 3.967 0.192 RESID 29 (K): CA 59.038 59.038 58.763 0.275 RESID 29 (K): H 8.221 8.221 8.399 -0.178 RESID 30 (K): N 119.059 119.059 120.524 -1.465 RESID 30 (K): HA 4.138 4.138 4.098 0.040 RESID 30 (K): CA 58.883 58.883 59.132 -0.249 RESID 30 (K): H 7.987 7.987 7.426 0.561 RESID 31 (L): N 120.964 120.964 120.336 0.628 RESID 31 (L): HA 4.212 4.212 4.321 -0.109 RESID 31 (L): CB 41.829 41.829 41.571 0.258 RESID 31 (L): H 7.929 7.929 8.353 -0.424 RESID 32 (G): N 105.550 105.550 106.234 -0.684 RESID 32 (G): CA 46.955 46.955 46.952 0.003 RESID 32 (G): H 8.431 8.431 8.730 -0.299 RESID 33 (K): N 120.220 120.220 119.185 1.035 RESID 33 (K): HA 4.258 4.258 4.448 -0.190 RESID 33 (K): CA 58.088 58.088 57.612 0.476 RESID 33 (K): H 7.974 7.974 7.558 0.416 RESID 34 (K): N 121.616 121.616 121.902 -0.286 RESID 34 (K): HA 4.213 4.213 4.066 0.147 RESID 34 (K): H 8.123 8.123 7.773 0.350 RESID 35 (L): N 120.254 120.254 119.561 0.693 RESID 35 (L): HA 4.231 4.231 4.023 0.208 RESID 35 (L): CB 41.648 41.648 41.689 -0.041 RESID 35 (L): H 8.464 8.464 7.990 0.474 RESID 36 (E): HA 4.128 4.128 3.997 0.131 RESID 36 (E): CA 59.080 59.080 59.836 -0.756 RESID 36 (E): CB 29.912 29.912 29.075 0.837 RESID 36 (E): H 8.362 8.362 8.378 -0.016 RESID 37 (G): N 106.614 106.614 106.809 -0.195 RESID 37 (G): CA 46.598 46.598 47.123 -0.525 RESID 37 (G): H 8.223 8.223 8.179 0.044 RESID 38 (A): HA 4.234 4.234 4.305 -0.071 RESID 38 (A): CA 54.759 54.759 54.395 0.364 RESID 38 (A): CB 17.768 17.768 18.562 -0.794 RESID 38 (A): H 8.178 8.178 7.583 0.595 RESID 39 (G): N 105.380 105.380 106.504 -1.124 RESID 39 (G): CA 46.654 46.654 46.989 -0.335 RESID 39 (G): H 8.451 8.451 8.886 -0.435 RESID 40 (K): N 120.181 120.181 122.017 -1.836 RESID 40 (K): HA 4.227 4.227 4.409 -0.182 RESID 40 (K): H 8.057 8.057 7.934 0.123 RESID 41 (R): N 118.876 118.876 118.634 0.242 RESID 41 (R): HA 4.168 4.168 4.059 0.109 RESID 41 (R): CA 59.171 59.171 58.478 0.693 RESID 41 (R): CB 29.998 29.998 28.860 1.138 RESID 41 (R): H 7.890 7.890 7.955 -0.065 RESID 42 (V): HA 3.793 3.793 3.779 0.014 RESID 42 (V): CA 65.612 65.612 65.629 -0.017 RESID 42 (V): CB 31.999 31.999 31.234 0.765 RESID 42 (V): H 8.117 8.117 7.501 0.616 RESID 43 (F): HA 4.352 4.352 4.003 0.349 RESID 43 (F): CA 60.722 60.722 61.443 -0.721 RESID 43 (F): CB 38.916 38.916 37.857 1.059 RESID 43 (F): H 8.361 8.361 8.801 -0.440 RESID 44 (K): N 119.689 119.689 118.863 0.826 RESID 44 (K): HA 4.192 4.192 3.502 0.690 RESID 44 (K): CA 58.092 58.092 58.434 -0.342 RESID 44 (K): H 8.369 8.369 7.116 1.253 RESID 45 (A): N 121.950 121.950 121.651 0.299 RESID 45 (A): HA 4.214 4.214 4.021 0.193 RESID 45 (A): CA 54.508 54.508 54.929 -0.421 RESID 45 (A): CB 18.043 18.043 17.986 0.056 RESID 45 (A): H 8.306 8.306 7.336 0.970 RESID 46 (S): HA 4.308 4.308 4.320 -0.012 RESID 46 (S): CA 60.546 60.546 60.288 0.258 RESID 46 (S): CB 63.181 63.181 63.478 -0.297 RESID 46 (S): H 8.118 8.118 8.205 -0.087 RESID 47 (E): N 121.720 121.720 122.895 -1.175 RESID 47 (E): HA 4.066 4.066 4.138 -0.072 RESID 47 (E): CA 58.571 58.571 58.969 -0.398 RESID 47 (E): CB 29.675 29.675 29.493 0.182 RESID 47 (E): H 8.028 8.028 8.456 -0.428 RESID 48 (K): N 117.349 117.349 118.910 -1.561 RESID 48 (K): HA 4.263 4.263 4.176 0.087 RESID 48 (K): CA 57.335 57.335 58.258 -0.923 RESID 48 (K): CB 32.549 32.549 32.791 -0.242 RESID 48 (K): H 7.791 7.791 7.885 -0.094 RESID 49 (A): N 120.142 120.142 120.471 -0.329 RESID 49 (A): HA 4.405 4.405 4.529 -0.124 RESID 49 (A): CA 52.635 52.635 51.517 1.118 RESID 49 (A): CB 18.796 18.796 18.677 0.119 RESID 49 (A): H 7.807 7.807 7.732 0.075 RESID 50 (L): N 119.907 119.907 122.091 -2.184 RESID 50 (L): HA 4.343 4.343 4.175 0.168 RESID 50 (L): CA 58.666 58.666 60.511 -1.845 RESID 50 (L): CB 40.193 40.193 40.202 -0.009 RESID 50 (L): H 7.830 7.830 7.351 0.479 RESID 51 (P): HA 4.301 4.301 4.265 0.036 RESID 51 (P): CA 65.614 65.614 65.970 -0.356 RESID 51 (P): CB 31.216 31.216 31.114 0.102 RESID 52 (V): N 117.297 117.297 115.727 1.570 RESID 52 (V): HA 3.828 3.828 3.987 -0.159 RESID 52 (V): CA 65.316 65.316 64.462 0.855 RESID 52 (V): CB 32.030 32.030 32.149 -0.119 RESID 52 (V): H 7.422 7.422 7.191 0.231 RESID 53 (V): N 119.267 119.267 118.957 0.310 RESID 53 (V): HA 3.714 3.714 4.058 -0.344 RESID 53 (V): CA 66.044 66.044 64.625 1.419 RESID 53 (V): CB 32.077 32.077 32.843 -0.766 RESID 53 (V): H 7.798 7.798 7.970 -0.172 RESID 54 (V): HA 3.714 3.714 4.053 -0.339 RESID 54 (V): CA 66.044 66.044 66.167 -0.123 RESID 54 (V): CB 31.952 31.952 31.105 0.847 RESID 54 (V): H 8.360 8.360 8.862 -0.502 RESID 55 (G): N 106.780 106.780 109.750 -2.970 RESID 55 (G): CA 46.577 46.577 47.931 -1.354 RESID 55 (G): H 7.761 7.761 7.909 -0.148 RESID 56 (I): HA 3.943 3.943 3.961 -0.018 RESID 56 (I): CB 38.235 38.235 37.766 0.469 RESID 56 (I): H 8.180 8.180 7.666 0.514 RESID 57 (K): N 120.181 120.181 120.750 -0.569 RESID 57 (K): HA 4.200 4.200 4.264 -0.064 RESID 57 (K): CA 57.864 57.864 58.933 -1.069 RESID 57 (K): CB 32.033 32.033 32.175 -0.142 RESID 57 (K): H 8.213 8.213 7.422 0.791 RESID 58 (A): N 121.446 121.446 122.331 -0.885 RESID 58 (A): HA 4.262 4.262 4.264 -0.002 RESID 58 (A): CA 53.751 53.751 54.487 -0.736 RESID 58 (A): CB 18.539 18.539 18.717 -0.178 RESID 58 (A): H 8.259 8.259 8.708 -0.449 RESID 59 (I): N 116.123 116.123 115.158 0.965 RESID 59 (I): HA 4.144 4.144 4.452 -0.308 RESID 59 (I): CA 62.549 62.549 62.131 0.418 RESID 59 (I): CB 38.403 38.403 38.746 -0.343 RESID 59 (I): H 7.711 7.711 7.458 0.253 RESID 60 (G): N 110.484 110.484 105.742 4.742 RESID 60 (G): CA 45.577 45.577 44.747 0.830 RESID 60 (G): H 8.169 8.169 8.071 0.098 N HA C CA CB H RESID 28 (L): -1.513 0.351 ----- -1.321 0.441 0.183 RESID 29 (K): 3.892 0.192 ----- 0.275 ----- -0.178 RESID 30 (K): -1.465 0.040 ----- -0.249 ----- 0.561 RESID 31 (L): 0.628 -0.109 ----- ----- 0.258 -0.424 RESID 32 (G): -0.684 ----- ----- 0.003 ----- -0.299 RESID 33 (K): 1.035 -0.190 ----- 0.476 ----- 0.416 RESID 34 (K): -0.286 0.147 ----- ----- ----- 0.350 RESID 35 (L): 0.693 0.208 ----- ----- -0.041 0.474 RESID 36 (E): ----- 0.131 ----- -0.756 0.837 -0.016 RESID 37 (G): -0.195 ----- ----- -0.525 ----- 0.044 RESID 38 (A): ----- -0.071 ----- 0.364 -0.794 0.595 RESID 39 (G): -1.124 ----- ----- -0.335 ----- -0.435 RESID 40 (K): -1.836 -0.182 ----- ----- ----- 0.123 RESID 41 (R): 0.242 0.109 ----- 0.693 1.138 -0.065 RESID 42 (V): ----- 0.014 ----- -0.017 0.765 0.616 RESID 43 (F): ----- 0.349 ----- -0.721 1.059 -0.440 RESID 44 (K): 0.826 0.690 ----- -0.342 ----- 1.253 RESID 45 (A): 0.299 0.193 ----- -0.421 0.056 0.970 RESID 46 (S): ----- -0.012 ----- 0.258 -0.297 -0.087 RESID 47 (E): -1.175 -0.072 ----- -0.398 0.182 -0.428 RESID 48 (K): -1.561 0.087 ----- -0.923 -0.242 -0.094 RESID 49 (A): -0.329 -0.124 ----- 1.118 0.119 0.075 RESID 50 (L): -2.184 0.168 ----- -1.845 -0.009 0.479 RESID 51 (P): ----- 0.036 ----- -0.356 0.102 ----- RESID 52 (V): 1.570 -0.159 ----- 0.855 -0.119 0.231 RESID 53 (V): 0.310 -0.344 ----- 1.419 -0.766 -0.172 RESID 54 (V): ----- -0.339 ----- -0.123 0.847 -0.502 RESID 55 (G): -2.970 ----- ----- -1.354 ----- -0.148 RESID 56 (I): ----- -0.018 ----- ----- 0.469 0.514 RESID 57 (K): -0.569 -0.064 ----- -1.069 -0.142 0.791 RESID 58 (A): -0.885 -0.002 ----- -0.736 -0.178 -0.449 RESID 59 (I): 0.965 -0.308 ----- 0.418 -0.343 0.253 RESID 60 (G): 4.742 ----- ----- 0.830 ----- 0.098 DATA CS_STAT_INFO N RMS: 1.707 ppm Count: 26 Average Difference: 0.134 +/- 1.736 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 40 Average Difference: -0.090 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.778 ppm Count: 29 Average Difference: 0.157 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 0.544 ppm Count: 22 Average Difference: -0.152 +/- 0.535 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 33 Average Difference: -0.137 +/- 0.440 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.994 -1.269 RESID 27 (G): CA 45.638 45.638 45.142 0.496 RESID 27 (G): H 8.669 8.669 8.252 0.417 RESID 28 (L): N 121.694 121.694 122.422 -0.728 RESID 28 (L): HA 4.337 4.337 4.042 0.295 RESID 28 (L): CA 56.827 56.827 58.032 -1.205 RESID 28 (L): CB 42.011 42.011 41.671 0.340 RESID 28 (L): H 8.268 8.268 7.996 0.272 RESID 29 (K): N 119.920 119.920 117.424 2.496 RESID 29 (K): HA 4.159 4.159 3.982 0.177 RESID 29 (K): CA 59.038 59.038 58.814 0.224 RESID 29 (K): H 8.221 8.221 8.412 -0.191 RESID 30 (K): N 119.059 119.059 120.183 -1.124 RESID 30 (K): HA 4.138 4.138 4.096 0.042 RESID 30 (K): CA 58.883 58.883 59.203 -0.320 RESID 30 (K): H 7.987 7.987 7.455 0.532 RESID 31 (L): N 120.964 120.964 119.913 1.051 RESID 31 (L): HA 4.212 4.212 4.263 -0.051 RESID 31 (L): CB 41.829 41.829 41.962 -0.133 RESID 31 (L): H 7.929 7.929 8.289 -0.360 RESID 32 (G): N 105.550 105.550 106.324 -0.774 RESID 32 (G): CA 46.955 46.955 47.311 -0.356 RESID 32 (G): H 8.431 8.431 8.751 -0.320 RESID 33 (K): N 120.220 120.220 120.205 0.015 RESID 33 (K): HA 4.258 4.258 4.253 0.005 RESID 33 (K): CA 58.088 58.088 58.208 -0.120 RESID 33 (K): H 7.974 7.974 7.592 0.382 RESID 34 (K): N 121.616 121.616 119.935 1.681 RESID 34 (K): HA 4.213 4.213 4.076 0.137 RESID 34 (K): H 8.123 8.123 7.290 0.833 RESID 35 (L): N 120.254 120.254 117.877 2.377 RESID 35 (L): HA 4.231 4.231 4.028 0.203 RESID 35 (L): CB 41.648 41.648 40.945 0.703 RESID 35 (L): H 8.464 8.464 7.853 0.611 RESID 36 (E): HA 4.128 4.128 3.941 0.187 RESID 36 (E): CA 59.080 59.080 59.869 -0.789 RESID 36 (E): CB 29.912 29.912 29.102 0.810 RESID 36 (E): H 8.362 8.362 7.972 0.390 RESID 37 (G): N 106.614 106.614 106.598 0.016 RESID 37 (G): CA 46.598 46.598 46.543 0.055 RESID 37 (G): H 8.223 8.223 7.673 0.550 RESID 38 (A): HA 4.234 4.234 4.330 -0.096 RESID 38 (A): CA 54.759 54.759 54.218 0.541 RESID 38 (A): CB 17.768 17.768 18.570 -0.801 RESID 38 (A): H 8.178 8.178 7.630 0.548 RESID 39 (G): N 105.380 105.380 106.025 -0.645 RESID 39 (G): CA 46.654 46.654 46.700 -0.046 RESID 39 (G): H 8.451 8.451 8.941 -0.490 RESID 40 (K): N 120.181 120.181 122.384 -2.203 RESID 40 (K): HA 4.227 4.227 4.357 -0.130 RESID 40 (K): H 8.057 8.057 7.383 0.674 RESID 41 (R): N 118.876 118.876 118.095 0.781 RESID 41 (R): HA 4.168 4.168 4.035 0.133 RESID 41 (R): CA 59.171 59.171 58.450 0.721 RESID 41 (R): CB 29.998 29.998 29.251 0.747 RESID 41 (R): H 7.890 7.890 7.813 0.077 RESID 42 (V): HA 3.793 3.793 3.795 -0.002 RESID 42 (V): CA 65.612 65.612 66.331 -0.719 RESID 42 (V): CB 31.999 31.999 31.623 0.376 RESID 42 (V): H 8.117 8.117 7.419 0.698 RESID 43 (F): HA 4.352 4.352 4.035 0.317 RESID 43 (F): CA 60.722 60.722 61.331 -0.609 RESID 43 (F): CB 38.916 38.916 38.115 0.801 RESID 43 (F): H 8.361 8.361 8.835 -0.474 RESID 44 (K): N 119.689 119.689 118.592 1.097 RESID 44 (K): HA 4.192 4.192 3.545 0.647 RESID 44 (K): CA 58.092 58.092 58.419 -0.327 RESID 44 (K): H 8.369 8.369 7.075 1.294 RESID 45 (A): N 121.950 121.950 122.286 -0.336 RESID 45 (A): HA 4.214 4.214 4.066 0.148 RESID 45 (A): CA 54.508 54.508 55.017 -0.509 RESID 45 (A): CB 18.043 18.043 18.049 -0.006 RESID 45 (A): H 8.306 8.306 7.340 0.966 RESID 46 (S): HA 4.308 4.308 4.357 -0.049 RESID 46 (S): CA 60.546 60.546 60.902 -0.356 RESID 46 (S): CB 63.181 63.181 63.282 -0.101 RESID 46 (S): H 8.118 8.118 8.220 -0.102 RESID 47 (E): N 121.720 121.720 121.974 -0.254 RESID 47 (E): HA 4.066 4.066 4.122 -0.056 RESID 47 (E): CA 58.571 58.571 59.322 -0.751 RESID 47 (E): CB 29.675 29.675 29.481 0.194 RESID 47 (E): H 8.028 8.028 8.197 -0.169 RESID 48 (K): N 117.349 117.349 118.840 -1.491 RESID 48 (K): HA 4.263 4.263 4.166 0.097 RESID 48 (K): CA 57.335 57.335 58.461 -1.126 RESID 48 (K): CB 32.549 32.549 32.719 -0.170 RESID 48 (K): H 7.791 7.791 7.804 -0.013 RESID 49 (A): N 120.142 120.142 120.350 -0.208 RESID 49 (A): HA 4.405 4.405 4.552 -0.147 RESID 49 (A): CA 52.635 52.635 51.575 1.060 RESID 49 (A): CB 18.796 18.796 18.674 0.122 RESID 49 (A): H 7.807 7.807 7.693 0.114 RESID 50 (L): N 119.907 119.907 122.212 -2.305 RESID 50 (L): HA 4.343 4.343 4.176 0.167 RESID 50 (L): CA 58.666 58.666 60.459 -1.793 RESID 50 (L): CB 40.193 40.193 40.152 0.041 RESID 50 (L): H 7.830 7.830 7.379 0.451 RESID 51 (P): HA 4.301 4.301 4.261 0.040 RESID 51 (P): CA 65.614 65.614 65.903 -0.289 RESID 51 (P): CB 31.216 31.216 31.124 0.092 RESID 52 (V): N 117.297 117.297 115.652 1.645 RESID 52 (V): HA 3.828 3.828 3.971 -0.143 RESID 52 (V): CA 65.316 65.316 64.487 0.829 RESID 52 (V): CB 32.030 32.030 32.321 -0.291 RESID 52 (V): H 7.422 7.422 7.432 -0.010 RESID 53 (V): N 119.267 119.267 120.168 -0.901 RESID 53 (V): HA 3.714 3.714 4.064 -0.350 RESID 53 (V): CA 66.044 66.044 64.573 1.471 RESID 53 (V): CB 32.077 32.077 32.610 -0.533 RESID 53 (V): H 7.798 7.798 8.136 -0.338 RESID 54 (V): HA 3.714 3.714 4.069 -0.355 RESID 54 (V): CA 66.044 66.044 66.367 -0.323 RESID 54 (V): CB 31.952 31.952 31.045 0.907 RESID 54 (V): H 8.360 8.360 8.831 -0.471 RESID 55 (G): N 106.780 106.780 109.712 -2.932 RESID 55 (G): CA 46.577 46.577 47.929 -1.352 RESID 55 (G): H 7.761 7.761 7.882 -0.121 RESID 56 (I): HA 3.943 3.943 3.959 -0.016 RESID 56 (I): CB 38.235 38.235 37.666 0.569 RESID 56 (I): H 8.180 8.180 7.551 0.629 RESID 57 (K): N 120.181 120.181 120.289 -0.108 RESID 57 (K): HA 4.200 4.200 4.106 0.094 RESID 57 (K): CA 57.864 57.864 59.266 -1.402 RESID 57 (K): CB 32.033 32.033 32.390 -0.357 RESID 57 (K): H 8.213 8.213 7.488 0.725 RESID 58 (A): N 121.446 121.446 122.200 -0.754 RESID 58 (A): HA 4.262 4.262 4.269 -0.007 RESID 58 (A): CA 53.751 53.751 54.461 -0.710 RESID 58 (A): CB 18.539 18.539 18.722 -0.183 RESID 58 (A): H 8.259 8.259 8.701 -0.442 RESID 59 (I): N 116.123 116.123 115.245 0.878 RESID 59 (I): HA 4.144 4.144 4.463 -0.319 RESID 59 (I): CA 62.549 62.549 62.099 0.451 RESID 59 (I): CB 38.403 38.403 38.817 -0.414 RESID 59 (I): H 7.711 7.711 7.484 0.227 RESID 60 (G): N 110.484 110.484 105.397 5.087 RESID 60 (G): CA 45.577 45.577 44.889 0.688 RESID 60 (G): H 8.169 8.169 8.170 -0.001 N HA C CA CB H RESID 28 (L): -0.728 0.295 ----- -1.205 0.340 0.272 RESID 29 (K): 2.496 0.177 ----- 0.224 ----- -0.191 RESID 30 (K): -1.124 0.042 ----- -0.320 ----- 0.532 RESID 31 (L): 1.051 -0.051 ----- ----- -0.133 -0.360 RESID 32 (G): -0.774 ----- ----- -0.356 ----- -0.320 RESID 33 (K): 0.015 0.005 ----- -0.120 ----- 0.382 RESID 34 (K): 1.681 0.137 ----- ----- ----- 0.833 RESID 35 (L): 2.377 0.203 ----- ----- 0.703 0.611 RESID 36 (E): ----- 0.187 ----- -0.789 0.810 0.390 RESID 37 (G): 0.016 ----- ----- 0.055 ----- 0.550 RESID 38 (A): ----- -0.096 ----- 0.541 -0.801 0.548 RESID 39 (G): -0.645 ----- ----- -0.046 ----- -0.490 RESID 40 (K): -2.203 -0.130 ----- ----- ----- 0.674 RESID 41 (R): 0.781 0.133 ----- 0.721 0.747 0.077 RESID 42 (V): ----- -0.002 ----- -0.719 0.376 0.698 RESID 43 (F): ----- 0.317 ----- -0.609 0.801 -0.474 RESID 44 (K): 1.097 0.647 ----- -0.327 ----- 1.294 RESID 45 (A): -0.336 0.148 ----- -0.509 -0.006 0.966 RESID 46 (S): ----- -0.049 ----- -0.356 -0.101 -0.102 RESID 47 (E): -0.254 -0.056 ----- -0.751 0.194 -0.169 RESID 48 (K): -1.491 0.097 ----- -1.126 -0.170 -0.013 RESID 49 (A): -0.208 -0.147 ----- 1.060 0.122 0.114 RESID 50 (L): -2.305 0.167 ----- -1.793 0.041 0.451 RESID 51 (P): ----- 0.040 ----- -0.289 0.092 ----- RESID 52 (V): 1.645 -0.143 ----- 0.829 -0.291 -0.010 RESID 53 (V): -0.901 -0.350 ----- 1.471 -0.533 -0.338 RESID 54 (V): ----- -0.355 ----- -0.323 0.907 -0.471 RESID 55 (G): -2.932 ----- ----- -1.352 ----- -0.121 RESID 56 (I): ----- -0.016 ----- ----- 0.569 0.629 RESID 57 (K): -0.108 0.094 ----- -1.402 -0.357 0.725 RESID 58 (A): -0.754 -0.007 ----- -0.710 -0.183 -0.442 RESID 59 (I): 0.878 -0.319 ----- 0.451 -0.414 0.227 RESID 60 (G): 5.087 ----- ----- 0.688 ----- -0.001 DATA CS_STAT_INFO N RMS: 1.687 ppm Count: 26 Average Difference: -0.042 +/- 1.720 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 40 Average Difference: -0.093 +/- 0.207 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: 0.809 ppm Count: 29 Average Difference: 0.226 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 0.487 ppm Count: 22 Average Difference: -0.123 +/- 0.482 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 33 Average Difference: -0.209 +/- 0.472 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.841 -1.116 RESID 27 (G): CA 45.638 45.638 45.000 0.638 RESID 27 (G): H 8.669 8.669 8.332 0.337 RESID 28 (L): N 121.694 121.694 119.939 1.755 RESID 28 (L): HA 4.337 4.337 4.044 0.293 RESID 28 (L): CA 56.827 56.827 57.571 -0.744 RESID 28 (L): CB 42.011 42.011 41.594 0.417 RESID 28 (L): H 8.268 8.268 7.769 0.499 RESID 29 (K): N 119.920 119.920 119.145 0.775 RESID 29 (K): HA 4.159 4.159 4.004 0.155 RESID 29 (K): CA 59.038 59.038 59.157 -0.119 RESID 29 (K): H 8.221 8.221 8.304 -0.083 RESID 30 (K): N 119.059 119.059 120.293 -1.234 RESID 30 (K): HA 4.138 4.138 4.100 0.038 RESID 30 (K): CA 58.883 58.883 58.948 -0.065 RESID 30 (K): H 7.987 7.987 7.566 0.421 RESID 31 (L): N 120.964 120.964 119.564 1.400 RESID 31 (L): HA 4.212 4.212 4.268 -0.056 RESID 31 (L): CB 41.829 41.829 41.887 -0.058 RESID 31 (L): H 7.929 7.929 8.197 -0.268 RESID 32 (G): N 105.550 105.550 107.911 -2.361 RESID 32 (G): CA 46.955 46.955 47.159 -0.204 RESID 32 (G): H 8.431 8.431 8.306 0.125 RESID 33 (K): N 120.220 120.220 121.580 -1.360 RESID 33 (K): HA 4.258 4.258 3.976 0.282 RESID 33 (K): CA 58.088 58.088 59.217 -1.129 RESID 33 (K): H 7.974 7.974 8.066 -0.092 RESID 34 (K): N 121.616 121.616 120.339 1.277 RESID 34 (K): HA 4.213 4.213 4.045 0.168 RESID 34 (K): H 8.123 8.123 7.452 0.671 RESID 35 (L): N 120.254 120.254 120.149 0.105 RESID 35 (L): HA 4.231 4.231 4.080 0.151 RESID 35 (L): CB 41.648 41.648 41.925 -0.277 RESID 35 (L): H 8.464 8.464 7.493 0.971 RESID 36 (E): HA 4.128 4.128 3.990 0.138 RESID 36 (E): CA 59.080 59.080 59.709 -0.629 RESID 36 (E): CB 29.912 29.912 29.330 0.582 RESID 36 (E): H 8.362 8.362 8.626 -0.264 RESID 37 (G): N 106.614 106.614 106.402 0.212 RESID 37 (G): CA 46.598 46.598 46.861 -0.263 RESID 37 (G): H 8.223 8.223 8.187 0.036 RESID 38 (A): HA 4.234 4.234 4.251 -0.017 RESID 38 (A): CA 54.759 54.759 54.599 0.160 RESID 38 (A): CB 17.768 17.768 18.268 -0.500 RESID 38 (A): H 8.178 8.178 7.554 0.624 RESID 39 (G): N 105.380 105.380 105.235 0.145 RESID 39 (G): CA 46.654 46.654 46.955 -0.301 RESID 39 (G): H 8.451 8.451 8.043 0.408 RESID 40 (K): N 120.181 120.181 119.476 0.705 RESID 40 (K): HA 4.227 4.227 4.082 0.145 RESID 40 (K): H 8.057 8.057 7.346 0.711 RESID 41 (R): N 118.876 118.876 118.913 -0.037 RESID 41 (R): HA 4.168 4.168 4.421 -0.253 RESID 41 (R): CA 59.171 59.171 57.972 1.199 RESID 41 (R): CB 29.998 29.998 29.766 0.232 RESID 41 (R): H 7.890 7.890 7.361 0.529 RESID 42 (V): HA 3.793 3.793 3.790 0.003 RESID 42 (V): CA 65.612 65.612 66.280 -0.668 RESID 42 (V): CB 31.999 31.999 31.058 0.941 RESID 42 (V): H 8.117 8.117 8.814 -0.697 RESID 43 (F): HA 4.352 4.352 4.355 -0.003 RESID 43 (F): CA 60.722 60.722 59.063 1.659 RESID 43 (F): CB 38.916 38.916 37.235 1.681 RESID 43 (F): H 8.361 8.361 7.977 0.384 RESID 44 (K): N 119.689 119.689 119.582 0.107 RESID 44 (K): HA 4.192 4.192 3.464 0.728 RESID 44 (K): CA 58.092 58.092 58.559 -0.467 RESID 44 (K): H 8.369 8.369 7.735 0.634 RESID 45 (A): N 121.950 121.950 122.132 -0.182 RESID 45 (A): HA 4.214 4.214 4.061 0.153 RESID 45 (A): CA 54.508 54.508 54.790 -0.282 RESID 45 (A): CB 18.043 18.043 18.346 -0.303 RESID 45 (A): H 8.306 8.306 7.997 0.309 RESID 46 (S): HA 4.308 4.308 4.308 0.000 RESID 46 (S): CA 60.546 60.546 60.941 -0.395 RESID 46 (S): CB 63.181 63.181 63.883 -0.702 RESID 46 (S): H 8.118 8.118 8.224 -0.106 RESID 47 (E): N 121.720 121.720 122.195 -0.475 RESID 47 (E): HA 4.066 4.066 4.094 -0.028 RESID 47 (E): CA 58.571 58.571 58.604 -0.033 RESID 47 (E): CB 29.675 29.675 28.661 1.014 RESID 47 (E): H 8.028 8.028 8.607 -0.579 RESID 48 (K): N 117.349 117.349 119.993 -2.644 RESID 48 (K): HA 4.263 4.263 4.127 0.136 RESID 48 (K): CA 57.335 57.335 57.968 -0.633 RESID 48 (K): CB 32.549 32.549 32.793 -0.244 RESID 48 (K): H 7.791 7.791 7.701 0.090 RESID 49 (A): N 120.142 120.142 120.664 -0.522 RESID 49 (A): HA 4.405 4.405 4.637 -0.232 RESID 49 (A): CA 52.635 52.635 51.458 1.177 RESID 49 (A): CB 18.796 18.796 18.793 0.003 RESID 49 (A): H 7.807 7.807 7.660 0.147 RESID 50 (L): N 119.907 119.907 118.700 1.207 RESID 50 (L): HA 4.343 4.343 4.290 0.053 RESID 50 (L): CA 58.666 58.666 59.178 -0.513 RESID 50 (L): CB 40.193 40.193 39.219 0.974 RESID 50 (L): H 7.830 7.830 7.211 0.619 RESID 51 (P): HA 4.301 4.301 4.366 -0.065 RESID 51 (P): CA 65.614 65.614 65.221 0.394 RESID 51 (P): CB 31.216 31.216 31.134 0.082 RESID 52 (V): N 117.297 117.297 116.263 1.034 RESID 52 (V): HA 3.828 3.828 4.036 -0.208 RESID 52 (V): CA 65.316 65.316 63.985 1.331 RESID 52 (V): CB 32.030 32.030 32.704 -0.674 RESID 52 (V): H 7.422 7.422 7.360 0.062 RESID 53 (V): N 119.267 119.267 119.386 -0.119 RESID 53 (V): HA 3.714 3.714 4.123 -0.409 RESID 53 (V): CA 66.044 66.044 64.832 1.212 RESID 53 (V): CB 32.077 32.077 32.911 -0.834 RESID 53 (V): H 7.798 7.798 8.082 -0.284 RESID 54 (V): HA 3.714 3.714 4.043 -0.329 RESID 54 (V): CA 66.044 66.044 66.642 -0.598 RESID 54 (V): CB 31.952 31.952 31.038 0.914 RESID 54 (V): H 8.360 8.360 8.529 -0.169 RESID 55 (G): N 106.780 106.780 109.284 -2.504 RESID 55 (G): CA 46.577 46.577 47.817 -1.240 RESID 55 (G): H 7.761 7.761 8.111 -0.350 RESID 56 (I): HA 3.943 3.943 3.940 0.003 RESID 56 (I): CB 38.235 38.235 37.677 0.558 RESID 56 (I): H 8.180 8.180 7.558 0.622 RESID 57 (K): N 120.181 120.181 120.606 -0.425 RESID 57 (K): HA 4.200 4.200 4.203 -0.003 RESID 57 (K): CA 57.864 57.864 59.000 -1.136 RESID 57 (K): CB 32.033 32.033 32.597 -0.564 RESID 57 (K): H 8.213 8.213 7.471 0.742 RESID 58 (A): N 121.446 121.446 121.204 0.242 RESID 58 (A): HA 4.262 4.262 4.239 0.023 RESID 58 (A): CA 53.751 53.751 54.455 -0.703 RESID 58 (A): CB 18.539 18.539 18.751 -0.212 RESID 58 (A): H 8.259 8.259 8.539 -0.280 RESID 59 (I): N 116.123 116.123 116.495 -0.372 RESID 59 (I): HA 4.144 4.144 4.369 -0.225 RESID 59 (I): CA 62.549 62.549 62.337 0.212 RESID 59 (I): CB 38.403 38.403 38.309 0.093 RESID 59 (I): H 7.711 7.711 7.548 0.163 RESID 60 (G): N 110.484 110.484 106.577 3.907 RESID 60 (G): CA 45.577 45.577 44.818 0.759 RESID 60 (G): H 8.169 8.169 8.070 0.099 N HA C CA CB H RESID 28 (L): 1.755 0.293 ----- -0.744 0.417 0.499 RESID 29 (K): 0.775 0.155 ----- -0.119 ----- -0.083 RESID 30 (K): -1.234 0.038 ----- -0.065 ----- 0.421 RESID 31 (L): 1.400 -0.056 ----- ----- -0.058 -0.268 RESID 32 (G): -2.361 ----- ----- -0.204 ----- 0.125 RESID 33 (K): -1.360 0.282 ----- -1.129 ----- -0.092 RESID 34 (K): 1.277 0.168 ----- ----- ----- 0.671 RESID 35 (L): 0.105 0.151 ----- ----- -0.277 0.971 RESID 36 (E): ----- 0.138 ----- -0.629 0.582 -0.264 RESID 37 (G): 0.212 ----- ----- -0.263 ----- 0.036 RESID 38 (A): ----- -0.017 ----- 0.160 -0.500 0.624 RESID 39 (G): 0.145 ----- ----- -0.301 ----- 0.408 RESID 40 (K): 0.705 0.145 ----- ----- ----- 0.711 RESID 41 (R): -0.037 -0.253 ----- 1.199 0.232 0.529 RESID 42 (V): ----- 0.003 ----- -0.668 0.941 -0.697 RESID 43 (F): ----- -0.003 ----- 1.659 1.681 0.384 RESID 44 (K): 0.107 0.728 ----- -0.467 ----- 0.634 RESID 45 (A): -0.182 0.153 ----- -0.282 -0.303 0.309 RESID 46 (S): ----- 0.000 ----- -0.395 -0.702 -0.106 RESID 47 (E): -0.475 -0.028 ----- -0.033 1.014 -0.579 RESID 48 (K): -2.644 0.136 ----- -0.633 -0.244 0.090 RESID 49 (A): -0.522 -0.232 ----- 1.177 0.003 0.147 RESID 50 (L): 1.207 0.053 ----- -0.513 0.974 0.619 RESID 51 (P): ----- -0.065 ----- 0.394 0.082 ----- RESID 52 (V): 1.034 -0.208 ----- 1.331 -0.674 0.062 RESID 53 (V): -0.119 -0.409 ----- 1.212 -0.834 -0.284 RESID 54 (V): ----- -0.329 ----- -0.598 0.914 -0.169 RESID 55 (G): -2.504 ----- ----- -1.240 ----- -0.350 RESID 56 (I): ----- 0.003 ----- ----- 0.558 0.622 RESID 57 (K): -0.425 -0.003 ----- -1.136 -0.564 0.742 RESID 58 (A): 0.242 0.023 ----- -0.703 -0.212 -0.280 RESID 59 (I): -0.372 -0.225 ----- 0.212 0.093 0.163 RESID 60 (G): 3.907 ----- ----- 0.759 ----- 0.099 DATA CS_STAT_INFO N RMS: 1.387 ppm Count: 26 Average Difference: 0.018 +/- 1.414 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 40 Average Difference: -0.096 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.782 ppm Count: 29 Average Difference: 0.048 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.671 ppm Count: 22 Average Difference: -0.142 +/- 0.671 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 33 Average Difference: -0.183 +/- 0.415 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 108.875 -0.150 RESID 27 (G): CA 45.638 45.638 45.576 0.062 RESID 27 (G): H 8.669 8.669 8.423 0.246 RESID 28 (L): N 121.694 121.694 120.958 0.736 RESID 28 (L): HA 4.337 4.337 4.007 0.330 RESID 28 (L): CA 56.827 56.827 57.770 -0.943 RESID 28 (L): CB 42.011 42.011 41.038 0.973 RESID 28 (L): H 8.268 8.268 7.928 0.340 RESID 29 (K): N 119.920 119.920 117.878 2.042 RESID 29 (K): HA 4.159 4.159 4.013 0.146 RESID 29 (K): CA 59.038 59.038 58.688 0.350 RESID 29 (K): H 8.221 8.221 8.422 -0.201 RESID 30 (K): N 119.059 119.059 120.418 -1.359 RESID 30 (K): HA 4.138 4.138 4.117 0.021 RESID 30 (K): CA 58.883 58.883 58.971 -0.088 RESID 30 (K): H 7.987 7.987 7.373 0.614 RESID 31 (L): N 120.964 120.964 120.165 0.799 RESID 31 (L): HA 4.212 4.212 4.271 -0.059 RESID 31 (L): CB 41.829 41.829 41.943 -0.114 RESID 31 (L): H 7.929 7.929 8.385 -0.456 RESID 32 (G): N 105.550 105.550 106.574 -1.024 RESID 32 (G): CA 46.955 46.955 47.039 -0.084 RESID 32 (G): H 8.431 8.431 8.553 -0.122 RESID 33 (K): N 120.220 120.220 118.672 1.548 RESID 33 (K): HA 4.258 4.258 4.449 -0.191 RESID 33 (K): CA 58.088 58.088 57.598 0.490 RESID 33 (K): H 7.974 7.974 7.584 0.390 RESID 34 (K): N 121.616 121.616 121.406 0.210 RESID 34 (K): HA 4.213 4.213 4.123 0.090 RESID 34 (K): H 8.123 8.123 7.523 0.600 RESID 35 (L): N 120.254 120.254 120.128 0.126 RESID 35 (L): HA 4.231 4.231 4.004 0.227 RESID 35 (L): CB 41.648 41.648 41.724 -0.076 RESID 35 (L): H 8.464 8.464 7.735 0.729 RESID 36 (E): HA 4.128 4.128 3.991 0.137 RESID 36 (E): CA 59.080 59.080 59.860 -0.780 RESID 36 (E): CB 29.912 29.912 29.111 0.801 RESID 36 (E): H 8.362 8.362 8.423 -0.061 RESID 37 (G): N 106.614 106.614 106.870 -0.256 RESID 37 (G): CA 46.598 46.598 47.140 -0.542 RESID 37 (G): H 8.223 8.223 7.724 0.499 RESID 38 (A): HA 4.234 4.234 4.236 -0.002 RESID 38 (A): CA 54.759 54.759 54.540 0.219 RESID 38 (A): CB 17.768 17.768 18.438 -0.670 RESID 38 (A): H 8.178 8.178 7.517 0.661 RESID 39 (G): N 105.380 105.380 106.672 -1.292 RESID 39 (G): CA 46.654 46.654 47.131 -0.477 RESID 39 (G): H 8.451 8.451 8.796 -0.345 RESID 40 (K): N 120.181 120.181 122.121 -1.940 RESID 40 (K): HA 4.227 4.227 4.367 -0.140 RESID 40 (K): H 8.057 8.057 7.849 0.208 RESID 41 (R): N 118.876 118.876 119.275 -0.399 RESID 41 (R): HA 4.168 4.168 4.007 0.161 RESID 41 (R): CA 59.171 59.171 58.642 0.529 RESID 41 (R): CB 29.998 29.998 29.659 0.339 RESID 41 (R): H 7.890 7.890 7.573 0.317 RESID 42 (V): HA 3.793 3.793 3.755 0.038 RESID 42 (V): CA 65.612 65.612 65.653 -0.041 RESID 42 (V): CB 31.999 31.999 31.831 0.168 RESID 42 (V): H 8.117 8.117 7.651 0.466 RESID 43 (F): HA 4.352 4.352 4.046 0.306 RESID 43 (F): CA 60.722 60.722 61.010 -0.288 RESID 43 (F): CB 38.916 38.916 37.946 0.970 RESID 43 (F): H 8.361 8.361 8.708 -0.347 RESID 44 (K): N 119.689 119.689 118.781 0.908 RESID 44 (K): HA 4.192 4.192 3.638 0.554 RESID 44 (K): CA 58.092 58.092 58.740 -0.648 RESID 44 (K): H 8.369 8.369 7.026 1.343 RESID 45 (A): N 121.950 121.950 121.880 0.070 RESID 45 (A): HA 4.214 4.214 4.095 0.119 RESID 45 (A): CA 54.508 54.508 54.964 -0.456 RESID 45 (A): CB 18.043 18.043 18.066 -0.023 RESID 45 (A): H 8.306 8.306 7.231 1.075 RESID 46 (S): HA 4.308 4.308 4.303 0.005 RESID 46 (S): CA 60.546 60.546 60.661 -0.115 RESID 46 (S): CB 63.181 63.181 63.528 -0.346 RESID 46 (S): H 8.118 8.118 8.080 0.038 RESID 47 (E): N 121.720 121.720 120.939 0.781 RESID 47 (E): HA 4.066 4.066 4.148 -0.082 RESID 47 (E): CA 58.571 58.571 58.672 -0.101 RESID 47 (E): CB 29.675 29.675 29.773 -0.099 RESID 47 (E): H 8.028 8.028 7.977 0.051 RESID 48 (K): N 117.349 117.349 117.858 -0.509 RESID 48 (K): HA 4.263 4.263 4.239 0.024 RESID 48 (K): CA 57.335 57.335 58.611 -1.276 RESID 48 (K): CB 32.549 32.549 32.404 0.145 RESID 48 (K): H 7.791 7.791 8.184 -0.393 RESID 49 (A): N 120.142 120.142 120.698 -0.556 RESID 49 (A): HA 4.405 4.405 4.576 -0.171 RESID 49 (A): CA 52.635 52.635 51.254 1.381 RESID 49 (A): CB 18.796 18.796 18.599 0.198 RESID 49 (A): H 7.807 7.807 7.822 -0.015 RESID 50 (L): N 119.907 119.907 122.200 -2.293 RESID 50 (L): HA 4.343 4.343 4.213 0.130 RESID 50 (L): CA 58.666 58.666 60.256 -1.590 RESID 50 (L): CB 40.193 40.193 40.164 0.028 RESID 50 (L): H 7.830 7.830 7.311 0.519 RESID 51 (P): HA 4.301 4.301 4.288 0.013 RESID 51 (P): CA 65.614 65.614 65.768 -0.154 RESID 51 (P): CB 31.216 31.216 31.050 0.166 RESID 52 (V): N 117.297 117.297 116.052 1.245 RESID 52 (V): HA 3.828 3.828 4.047 -0.219 RESID 52 (V): CA 65.316 65.316 64.396 0.920 RESID 52 (V): CB 32.030 32.030 31.928 0.102 RESID 52 (V): H 7.422 7.422 7.623 -0.201 RESID 53 (V): N 119.267 119.267 118.840 0.427 RESID 53 (V): HA 3.714 3.714 4.163 -0.449 RESID 53 (V): CA 66.044 66.044 64.588 1.456 RESID 53 (V): CB 32.077 32.077 32.915 -0.838 RESID 53 (V): H 7.798 7.798 8.170 -0.372 RESID 54 (V): HA 3.714 3.714 4.125 -0.411 RESID 54 (V): CA 66.044 66.044 65.222 0.822 RESID 54 (V): CB 31.952 31.952 30.369 1.583 RESID 54 (V): H 8.360 8.360 8.699 -0.339 RESID 55 (G): N 106.780 106.780 109.477 -2.697 RESID 55 (G): CA 46.577 46.577 47.986 -1.409 RESID 55 (G): H 7.761 7.761 7.917 -0.156 RESID 56 (I): HA 3.943 3.943 3.924 0.019 RESID 56 (I): CB 38.235 38.235 37.784 0.451 RESID 56 (I): H 8.180 8.180 7.463 0.717 RESID 57 (K): N 120.181 120.181 120.173 0.008 RESID 57 (K): HA 4.200 4.200 4.152 0.048 RESID 57 (K): CA 57.864 57.864 59.131 -1.267 RESID 57 (K): CB 32.033 32.033 32.409 -0.376 RESID 57 (K): H 8.213 8.213 7.452 0.761 RESID 58 (A): N 121.446 121.446 121.247 0.199 RESID 58 (A): HA 4.262 4.262 4.261 0.001 RESID 58 (A): CA 53.751 53.751 54.335 -0.584 RESID 58 (A): CB 18.539 18.539 18.946 -0.407 RESID 58 (A): H 8.259 8.259 8.509 -0.250 RESID 59 (I): N 116.123 116.123 116.328 -0.205 RESID 59 (I): HA 4.144 4.144 4.388 -0.244 RESID 59 (I): CA 62.549 62.549 62.282 0.267 RESID 59 (I): CB 38.403 38.403 38.335 0.068 RESID 59 (I): H 7.711 7.711 7.569 0.142 RESID 60 (G): N 110.484 110.484 106.896 3.588 RESID 60 (G): CA 45.577 45.577 45.463 0.114 RESID 60 (G): H 8.169 8.169 8.375 -0.206 N HA C CA CB H RESID 28 (L): 0.736 0.330 ----- -0.943 0.973 0.340 RESID 29 (K): 2.042 0.146 ----- 0.350 ----- -0.201 RESID 30 (K): -1.359 0.021 ----- -0.088 ----- 0.614 RESID 31 (L): 0.799 -0.059 ----- ----- -0.114 -0.456 RESID 32 (G): -1.024 ----- ----- -0.084 ----- -0.122 RESID 33 (K): 1.548 -0.191 ----- 0.490 ----- 0.390 RESID 34 (K): 0.210 0.090 ----- ----- ----- 0.600 RESID 35 (L): 0.126 0.227 ----- ----- -0.076 0.729 RESID 36 (E): ----- 0.137 ----- -0.780 0.801 -0.061 RESID 37 (G): -0.256 ----- ----- -0.542 ----- 0.499 RESID 38 (A): ----- -0.002 ----- 0.219 -0.670 0.661 RESID 39 (G): -1.292 ----- ----- -0.477 ----- -0.345 RESID 40 (K): -1.940 -0.140 ----- ----- ----- 0.208 RESID 41 (R): -0.399 0.161 ----- 0.529 0.339 0.317 RESID 42 (V): ----- 0.038 ----- -0.041 0.168 0.466 RESID 43 (F): ----- 0.306 ----- -0.288 0.970 -0.347 RESID 44 (K): 0.908 0.554 ----- -0.648 ----- 1.343 RESID 45 (A): 0.070 0.119 ----- -0.456 -0.023 1.075 RESID 46 (S): ----- 0.005 ----- -0.115 -0.346 0.038 RESID 47 (E): 0.781 -0.082 ----- -0.101 -0.099 0.051 RESID 48 (K): -0.509 0.024 ----- -1.276 0.145 -0.393 RESID 49 (A): -0.556 -0.171 ----- 1.381 0.198 -0.015 RESID 50 (L): -2.293 0.130 ----- -1.590 0.028 0.519 RESID 51 (P): ----- 0.013 ----- -0.154 0.166 ----- RESID 52 (V): 1.245 -0.219 ----- 0.920 0.102 -0.201 RESID 53 (V): 0.427 -0.449 ----- 1.456 -0.838 -0.372 RESID 54 (V): ----- -0.411 ----- 0.822 1.583 -0.339 RESID 55 (G): -2.697 ----- ----- -1.409 ----- -0.156 RESID 56 (I): ----- 0.019 ----- ----- 0.451 0.717 RESID 57 (K): 0.008 0.048 ----- -1.267 -0.376 0.761 RESID 58 (A): 0.199 0.001 ----- -0.584 -0.407 -0.250 RESID 59 (I): -0.205 -0.244 ----- 0.267 0.068 0.142 RESID 60 (G): 3.588 ----- ----- 0.114 ----- -0.206 DATA CS_STAT_INFO N RMS: 1.324 ppm Count: 26 Average Difference: -0.000 +/- 1.351 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 40 Average Difference: -0.094 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 29 Average Difference: 0.146 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 0.568 ppm Count: 22 Average Difference: -0.138 +/- 0.564 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 33 Average Difference: -0.189 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.206 -0.481 RESID 27 (G): CA 45.638 45.638 45.602 0.036 RESID 27 (G): H 8.669 8.669 8.430 0.239 RESID 28 (L): N 121.694 121.694 120.152 1.542 RESID 28 (L): HA 4.337 4.337 3.927 0.410 RESID 28 (L): CA 56.827 56.827 57.904 -1.077 RESID 28 (L): CB 42.011 42.011 40.741 1.270 RESID 28 (L): H 8.268 8.268 7.932 0.336 RESID 29 (K): N 119.920 119.920 118.430 1.490 RESID 29 (K): HA 4.159 4.159 3.988 0.171 RESID 29 (K): CA 59.038 59.038 58.615 0.423 RESID 29 (K): H 8.221 8.221 8.342 -0.121 RESID 30 (K): N 119.059 119.059 120.384 -1.325 RESID 30 (K): HA 4.138 4.138 4.116 0.022 RESID 30 (K): CA 58.883 58.883 58.985 -0.102 RESID 30 (K): H 7.987 7.987 7.324 0.663 RESID 31 (L): N 120.964 120.964 120.244 0.720 RESID 31 (L): HA 4.212 4.212 4.256 -0.044 RESID 31 (L): CB 41.829 41.829 42.020 -0.191 RESID 31 (L): H 7.929 7.929 8.563 -0.634 RESID 32 (G): N 105.550 105.550 106.003 -0.453 RESID 32 (G): CA 46.955 46.955 47.218 -0.263 RESID 32 (G): H 8.431 8.431 8.825 -0.394 RESID 33 (K): N 120.220 120.220 120.311 -0.091 RESID 33 (K): HA 4.258 4.258 4.313 -0.055 RESID 33 (K): CA 58.088 58.088 57.984 0.104 RESID 33 (K): H 7.974 7.974 7.560 0.414 RESID 34 (K): N 121.616 121.616 121.672 -0.056 RESID 34 (K): HA 4.213 4.213 4.061 0.152 RESID 34 (K): H 8.123 8.123 7.410 0.713 RESID 35 (L): N 120.254 120.254 119.559 0.695 RESID 35 (L): HA 4.231 4.231 4.057 0.174 RESID 35 (L): CB 41.648 41.648 41.663 -0.015 RESID 35 (L): H 8.464 8.464 7.881 0.583 RESID 36 (E): HA 4.128 4.128 3.950 0.178 RESID 36 (E): CA 59.080 59.080 59.550 -0.470 RESID 36 (E): CB 29.912 29.912 29.095 0.817 RESID 36 (E): H 8.362 8.362 7.939 0.423 RESID 37 (G): N 106.614 106.614 106.383 0.231 RESID 37 (G): CA 46.598 46.598 47.148 -0.550 RESID 37 (G): H 8.223 8.223 8.296 -0.073 RESID 38 (A): HA 4.234 4.234 4.263 -0.029 RESID 38 (A): CA 54.759 54.759 54.614 0.145 RESID 38 (A): CB 17.768 17.768 18.299 -0.531 RESID 38 (A): H 8.178 8.178 7.472 0.706 RESID 39 (G): N 105.380 105.380 106.732 -1.352 RESID 39 (G): CA 46.654 46.654 47.187 -0.533 RESID 39 (G): H 8.451 8.451 8.499 -0.048 RESID 40 (K): N 120.181 120.181 122.408 -2.227 RESID 40 (K): HA 4.227 4.227 4.381 -0.154 RESID 40 (K): H 8.057 8.057 8.088 -0.031 RESID 41 (R): N 118.876 118.876 119.701 -0.825 RESID 41 (R): HA 4.168 4.168 4.017 0.151 RESID 41 (R): CA 59.171 59.171 58.746 0.425 RESID 41 (R): CB 29.998 29.998 29.675 0.323 RESID 41 (R): H 7.890 7.890 7.538 0.352 RESID 42 (V): HA 3.793 3.793 3.656 0.137 RESID 42 (V): CA 65.612 65.612 66.345 -0.733 RESID 42 (V): CB 31.999 31.999 31.707 0.292 RESID 42 (V): H 8.117 8.117 7.885 0.232 RESID 43 (F): HA 4.352 4.352 4.041 0.311 RESID 43 (F): CA 60.722 60.722 61.137 -0.415 RESID 43 (F): CB 38.916 38.916 38.182 0.734 RESID 43 (F): H 8.361 8.361 8.817 -0.456 RESID 44 (K): N 119.689 119.689 118.663 1.026 RESID 44 (K): HA 4.192 4.192 3.493 0.699 RESID 44 (K): CA 58.092 58.092 58.397 -0.305 RESID 44 (K): H 8.369 8.369 7.336 1.033 RESID 45 (A): N 121.950 121.950 122.114 -0.164 RESID 45 (A): HA 4.214 4.214 4.047 0.167 RESID 45 (A): CA 54.508 54.508 54.918 -0.410 RESID 45 (A): CB 18.043 18.043 18.084 -0.041 RESID 45 (A): H 8.306 8.306 7.402 0.904 RESID 46 (S): HA 4.308 4.308 4.251 0.057 RESID 46 (S): CA 60.546 60.546 60.291 0.255 RESID 46 (S): CB 63.181 63.181 63.417 -0.236 RESID 46 (S): H 8.118 8.118 8.274 -0.157 RESID 47 (E): N 121.720 121.720 120.809 0.911 RESID 47 (E): HA 4.066 4.066 4.079 -0.013 RESID 47 (E): CA 58.571 58.571 59.167 -0.596 RESID 47 (E): CB 29.675 29.675 29.475 0.200 RESID 47 (E): H 8.028 8.028 8.162 -0.134 RESID 48 (K): N 117.349 117.349 119.113 -1.764 RESID 48 (K): HA 4.263 4.263 4.166 0.097 RESID 48 (K): CA 57.335 57.335 58.395 -1.060 RESID 48 (K): CB 32.549 32.549 32.790 -0.241 RESID 48 (K): H 7.791 7.791 7.780 0.011 RESID 49 (A): N 120.142 120.142 120.334 -0.192 RESID 49 (A): HA 4.405 4.405 4.522 -0.117 RESID 49 (A): CA 52.635 52.635 51.717 0.918 RESID 49 (A): CB 18.796 18.796 19.083 -0.287 RESID 49 (A): H 7.807 7.807 7.665 0.142 RESID 50 (L): N 119.907 119.907 122.802 -2.895 RESID 50 (L): HA 4.343 4.343 4.185 0.158 RESID 50 (L): CA 58.666 58.666 59.992 -1.326 RESID 50 (L): CB 40.193 40.193 40.274 -0.081 RESID 50 (L): H 7.830 7.830 7.873 -0.043 RESID 51 (P): HA 4.301 4.301 4.262 0.039 RESID 51 (P): CA 65.614 65.614 65.891 -0.278 RESID 51 (P): CB 31.216 31.216 31.121 0.095 RESID 52 (V): N 117.297 117.297 115.782 1.515 RESID 52 (V): HA 3.828 3.828 3.974 -0.146 RESID 52 (V): CA 65.316 65.316 64.582 0.734 RESID 52 (V): CB 32.030 32.030 32.275 -0.245 RESID 52 (V): H 7.422 7.422 7.324 0.098 RESID 53 (V): N 119.267 119.267 120.541 -1.274 RESID 53 (V): HA 3.714 3.714 4.152 -0.438 RESID 53 (V): CA 66.044 66.044 63.888 2.156 RESID 53 (V): CB 32.077 32.077 32.478 -0.401 RESID 53 (V): H 7.798 7.798 8.099 -0.301 RESID 54 (V): HA 3.714 3.714 4.100 -0.386 RESID 54 (V): CA 66.044 66.044 66.616 -0.572 RESID 54 (V): CB 31.952 31.952 30.877 1.075 RESID 54 (V): H 8.360 8.360 8.745 -0.385 RESID 55 (G): N 106.780 106.780 109.730 -2.950 RESID 55 (G): CA 46.577 46.577 47.925 -1.348 RESID 55 (G): H 7.761 7.761 7.884 -0.123 RESID 56 (I): HA 3.943 3.943 3.952 -0.009 RESID 56 (I): CB 38.235 38.235 37.762 0.473 RESID 56 (I): H 8.180 8.180 7.632 0.548 RESID 57 (K): N 120.181 120.181 120.780 -0.599 RESID 57 (K): HA 4.200 4.200 4.130 0.070 RESID 57 (K): CA 57.864 57.864 58.841 -0.977 RESID 57 (K): CB 32.033 32.033 32.167 -0.134 RESID 57 (K): H 8.213 8.213 7.425 0.788 RESID 58 (A): N 121.446 121.446 122.215 -0.769 RESID 58 (A): HA 4.262 4.262 4.258 0.004 RESID 58 (A): CA 53.751 53.751 54.425 -0.674 RESID 58 (A): CB 18.539 18.539 18.720 -0.181 RESID 58 (A): H 8.259 8.259 8.692 -0.433 RESID 59 (I): N 116.123 116.123 115.348 0.775 RESID 59 (I): HA 4.144 4.144 4.446 -0.302 RESID 59 (I): CA 62.549 62.549 62.162 0.387 RESID 59 (I): CB 38.403 38.403 38.723 -0.320 RESID 59 (I): H 7.711 7.711 7.478 0.233 RESID 60 (G): N 110.484 110.484 105.788 4.696 RESID 60 (G): CA 45.577 45.577 44.715 0.862 RESID 60 (G): H 8.169 8.169 8.064 0.105 N HA C CA CB H RESID 28 (L): 1.542 0.410 ----- -1.077 1.270 0.336 RESID 29 (K): 1.490 0.171 ----- 0.423 ----- -0.121 RESID 30 (K): -1.325 0.022 ----- -0.102 ----- 0.663 RESID 31 (L): 0.720 -0.044 ----- ----- -0.191 -0.634 RESID 32 (G): -0.453 ----- ----- -0.263 ----- -0.394 RESID 33 (K): -0.091 -0.055 ----- 0.104 ----- 0.414 RESID 34 (K): -0.056 0.152 ----- ----- ----- 0.713 RESID 35 (L): 0.695 0.174 ----- ----- -0.015 0.583 RESID 36 (E): ----- 0.178 ----- -0.470 0.817 0.423 RESID 37 (G): 0.231 ----- ----- -0.550 ----- -0.073 RESID 38 (A): ----- -0.029 ----- 0.145 -0.531 0.706 RESID 39 (G): -1.352 ----- ----- -0.533 ----- -0.048 RESID 40 (K): -2.227 -0.154 ----- ----- ----- -0.031 RESID 41 (R): -0.825 0.151 ----- 0.425 0.323 0.352 RESID 42 (V): ----- 0.137 ----- -0.733 0.292 0.232 RESID 43 (F): ----- 0.311 ----- -0.415 0.734 -0.456 RESID 44 (K): 1.026 0.699 ----- -0.305 ----- 1.033 RESID 45 (A): -0.164 0.167 ----- -0.410 -0.041 0.904 RESID 46 (S): ----- 0.057 ----- 0.255 -0.236 -0.157 RESID 47 (E): 0.911 -0.013 ----- -0.596 0.200 -0.134 RESID 48 (K): -1.764 0.097 ----- -1.060 -0.241 0.011 RESID 49 (A): -0.192 -0.117 ----- 0.918 -0.287 0.142 RESID 50 (L): -2.895 0.158 ----- -1.326 -0.081 -0.043 RESID 51 (P): ----- 0.039 ----- -0.278 0.095 ----- RESID 52 (V): 1.515 -0.146 ----- 0.734 -0.245 0.098 RESID 53 (V): -1.274 -0.438 ----- 2.156 -0.401 -0.301 RESID 54 (V): ----- -0.386 ----- -0.572 1.075 -0.385 RESID 55 (G): -2.950 ----- ----- -1.348 ----- -0.123 RESID 56 (I): ----- -0.009 ----- ----- 0.473 0.548 RESID 57 (K): -0.599 0.070 ----- -0.977 -0.134 0.788 RESID 58 (A): -0.769 0.004 ----- -0.674 -0.181 -0.433 RESID 59 (I): 0.775 -0.302 ----- 0.387 -0.320 0.233 RESID 60 (G): 4.696 ----- ----- 0.862 ----- 0.105 DATA CS_STAT_INFO N RMS: 1.581 ppm Count: 26 Average Difference: 0.147 +/- 1.605 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 40 Average Difference: -0.112 +/- 0.226 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: 0.772 ppm Count: 29 Average Difference: 0.181 +/- 0.763 ppm DATA CS_STAT_INFO CB RMS: 0.492 ppm Count: 22 Average Difference: -0.108 +/- 0.492 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 33 Average Difference: -0.157 +/- 0.427 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.701 -0.976 RESID 27 (G): CA 45.638 45.638 45.721 -0.083 RESID 27 (G): H 8.669 8.669 8.400 0.269 RESID 28 (L): N 121.694 121.694 122.210 -0.516 RESID 28 (L): HA 4.337 4.337 4.102 0.235 RESID 28 (L): CA 56.827 56.827 56.822 0.005 RESID 28 (L): CB 42.011 42.011 41.226 0.785 RESID 28 (L): H 8.268 8.268 7.974 0.294 RESID 29 (K): N 119.920 119.920 118.783 1.137 RESID 29 (K): HA 4.159 4.159 4.002 0.157 RESID 29 (K): CA 59.038 59.038 59.230 -0.192 RESID 29 (K): H 8.221 8.221 8.386 -0.165 RESID 30 (K): N 119.059 119.059 120.441 -1.382 RESID 30 (K): HA 4.138 4.138 4.069 0.069 RESID 30 (K): CA 58.883 58.883 59.293 -0.410 RESID 30 (K): H 7.987 7.987 7.327 0.660 RESID 31 (L): N 120.964 120.964 120.164 0.800 RESID 31 (L): HA 4.212 4.212 4.089 0.123 RESID 31 (L): CB 41.829 41.829 41.801 0.028 RESID 31 (L): H 7.929 7.929 8.415 -0.486 RESID 32 (G): N 105.550 105.550 106.057 -0.507 RESID 32 (G): CA 46.955 46.955 47.130 -0.175 RESID 32 (G): H 8.431 8.431 8.111 0.320 RESID 33 (K): N 120.220 120.220 121.762 -1.542 RESID 33 (K): HA 4.258 4.258 4.069 0.189 RESID 33 (K): CA 58.088 58.088 59.026 -0.938 RESID 33 (K): H 7.974 7.974 7.990 -0.016 RESID 34 (K): N 121.616 121.616 120.900 0.716 RESID 34 (K): HA 4.213 4.213 4.080 0.133 RESID 34 (K): H 8.123 8.123 7.497 0.626 RESID 35 (L): N 120.254 120.254 119.888 0.366 RESID 35 (L): HA 4.231 4.231 4.067 0.164 RESID 35 (L): CB 41.648 41.648 41.779 -0.131 RESID 35 (L): H 8.464 8.464 7.582 0.882 RESID 36 (E): HA 4.128 4.128 3.964 0.164 RESID 36 (E): CA 59.080 59.080 59.651 -0.570 RESID 36 (E): CB 29.912 29.912 29.164 0.748 RESID 36 (E): H 8.362 8.362 8.258 0.104 RESID 37 (G): N 106.614 106.614 106.134 0.480 RESID 37 (G): CA 46.598 46.598 47.015 -0.417 RESID 37 (G): H 8.223 8.223 8.077 0.146 RESID 38 (A): HA 4.234 4.234 4.255 -0.021 RESID 38 (A): CA 54.759 54.759 54.538 0.221 RESID 38 (A): CB 17.768 17.768 18.273 -0.505 RESID 38 (A): H 8.178 8.178 7.476 0.702 RESID 39 (G): N 105.380 105.380 105.978 -0.598 RESID 39 (G): CA 46.654 46.654 47.005 -0.351 RESID 39 (G): H 8.451 8.451 8.214 0.237 RESID 40 (K): N 120.181 120.181 120.320 -0.139 RESID 40 (K): HA 4.227 4.227 4.009 0.218 RESID 40 (K): H 8.057 8.057 7.509 0.548 RESID 41 (R): N 118.876 118.876 118.871 0.005 RESID 41 (R): HA 4.168 4.168 4.429 -0.261 RESID 41 (R): CA 59.171 59.171 58.031 1.140 RESID 41 (R): CB 29.998 29.998 29.787 0.211 RESID 41 (R): H 7.890 7.890 7.372 0.518 RESID 42 (V): HA 3.793 3.793 3.836 -0.043 RESID 42 (V): CA 65.612 65.612 66.185 -0.573 RESID 42 (V): CB 31.999 31.999 31.192 0.807 RESID 42 (V): H 8.117 8.117 8.810 -0.693 RESID 43 (F): HA 4.352 4.352 4.328 0.024 RESID 43 (F): CA 60.722 60.722 58.918 1.804 RESID 43 (F): CB 38.916 38.916 37.352 1.565 RESID 43 (F): H 8.361 8.361 7.976 0.385 RESID 44 (K): N 119.689 119.689 119.404 0.285 RESID 44 (K): HA 4.192 4.192 3.516 0.676 RESID 44 (K): CA 58.092 58.092 58.545 -0.453 RESID 44 (K): H 8.369 8.369 7.731 0.638 RESID 45 (A): N 121.950 121.950 121.114 0.836 RESID 45 (A): HA 4.214 4.214 4.126 0.088 RESID 45 (A): CA 54.508 54.508 54.607 -0.099 RESID 45 (A): CB 18.043 18.043 18.623 -0.580 RESID 45 (A): H 8.306 8.306 8.128 0.178 RESID 46 (S): HA 4.308 4.308 4.236 0.072 RESID 46 (S): CA 60.546 60.546 60.852 -0.306 RESID 46 (S): CB 63.181 63.181 63.769 -0.588 RESID 46 (S): H 8.118 8.118 8.350 -0.232 RESID 47 (E): N 121.720 121.720 122.074 -0.354 RESID 47 (E): HA 4.066 4.066 4.010 0.056 RESID 47 (E): CA 58.571 58.571 58.855 -0.284 RESID 47 (E): CB 29.675 29.675 28.588 1.087 RESID 47 (E): H 8.028 8.028 8.533 -0.505 RESID 48 (K): N 117.349 117.349 119.483 -2.134 RESID 48 (K): HA 4.263 4.263 4.085 0.178 RESID 48 (K): CA 57.335 57.335 58.464 -1.129 RESID 48 (K): CB 32.549 32.549 32.400 0.149 RESID 48 (K): H 7.791 7.791 7.659 0.132 RESID 49 (A): N 120.142 120.142 120.260 -0.118 RESID 49 (A): HA 4.405 4.405 4.557 -0.152 RESID 49 (A): CA 52.635 52.635 51.740 0.895 RESID 49 (A): CB 18.796 18.796 18.904 -0.108 RESID 49 (A): H 7.807 7.807 7.639 0.168 RESID 50 (L): N 119.907 119.907 121.711 -1.804 RESID 50 (L): HA 4.343 4.343 4.158 0.185 RESID 50 (L): CA 58.666 58.666 60.226 -1.560 RESID 50 (L): CB 40.193 40.193 40.164 0.029 RESID 50 (L): H 7.830 7.830 7.450 0.380 RESID 51 (P): HA 4.301 4.301 4.278 0.023 RESID 51 (P): CA 65.614 65.614 65.768 -0.154 RESID 51 (P): CB 31.216 31.216 30.965 0.251 RESID 52 (V): N 117.297 117.297 116.321 0.976 RESID 52 (V): HA 3.828 3.828 4.019 -0.191 RESID 52 (V): CA 65.316 65.316 64.765 0.551 RESID 52 (V): CB 32.030 32.030 31.818 0.212 RESID 52 (V): H 7.422 7.422 7.180 0.242 RESID 53 (V): N 119.267 119.267 119.173 0.094 RESID 53 (V): HA 3.714 3.714 4.159 -0.445 RESID 53 (V): CA 66.044 66.044 64.593 1.451 RESID 53 (V): CB 32.077 32.077 33.001 -0.924 RESID 53 (V): H 7.798 7.798 8.064 -0.266 RESID 54 (V): HA 3.714 3.714 4.107 -0.393 RESID 54 (V): CA 66.044 66.044 65.333 0.711 RESID 54 (V): CB 31.952 31.952 30.279 1.673 RESID 54 (V): H 8.360 8.360 8.681 -0.321 RESID 55 (G): N 106.780 106.780 109.724 -2.944 RESID 55 (G): CA 46.577 46.577 47.890 -1.313 RESID 55 (G): H 7.761 7.761 7.884 -0.123 RESID 56 (I): HA 3.943 3.943 3.988 -0.045 RESID 56 (I): CB 38.235 38.235 37.800 0.435 RESID 56 (I): H 8.180 8.180 7.659 0.521 RESID 57 (K): N 120.181 120.181 120.431 -0.250 RESID 57 (K): HA 4.200 4.200 4.172 0.028 RESID 57 (K): CA 57.864 57.864 58.743 -0.879 RESID 57 (K): CB 32.033 32.033 32.355 -0.322 RESID 57 (K): H 8.213 8.213 7.611 0.602 RESID 58 (A): N 121.446 121.446 122.353 -0.907 RESID 58 (A): HA 4.262 4.262 4.261 0.001 RESID 58 (A): CA 53.751 53.751 54.392 -0.641 RESID 58 (A): CB 18.539 18.539 18.656 -0.117 RESID 58 (A): H 8.259 8.259 8.677 -0.418 RESID 59 (I): N 116.123 116.123 115.814 0.309 RESID 59 (I): HA 4.144 4.144 4.364 -0.220 RESID 59 (I): CA 62.549 62.549 62.370 0.179 RESID 59 (I): CB 38.403 38.403 38.579 -0.176 RESID 59 (I): H 7.711 7.711 7.506 0.205 RESID 60 (G): N 110.484 110.484 105.427 5.057 RESID 60 (G): CA 45.577 45.577 44.786 0.791 RESID 60 (G): H 8.169 8.169 7.779 0.390 N HA C CA CB H RESID 28 (L): -0.516 0.235 ----- 0.005 0.785 0.294 RESID 29 (K): 1.137 0.157 ----- -0.192 ----- -0.165 RESID 30 (K): -1.382 0.069 ----- -0.410 ----- 0.660 RESID 31 (L): 0.800 0.123 ----- ----- 0.028 -0.486 RESID 32 (G): -0.507 ----- ----- -0.175 ----- 0.320 RESID 33 (K): -1.542 0.189 ----- -0.938 ----- -0.016 RESID 34 (K): 0.716 0.133 ----- ----- ----- 0.626 RESID 35 (L): 0.366 0.164 ----- ----- -0.131 0.882 RESID 36 (E): ----- 0.164 ----- -0.570 0.748 0.104 RESID 37 (G): 0.480 ----- ----- -0.417 ----- 0.146 RESID 38 (A): ----- -0.021 ----- 0.221 -0.505 0.702 RESID 39 (G): -0.598 ----- ----- -0.351 ----- 0.237 RESID 40 (K): -0.139 0.218 ----- ----- ----- 0.548 RESID 41 (R): 0.005 -0.261 ----- 1.140 0.211 0.518 RESID 42 (V): ----- -0.043 ----- -0.573 0.807 -0.693 RESID 43 (F): ----- 0.024 ----- 1.804 1.565 0.385 RESID 44 (K): 0.285 0.676 ----- -0.453 ----- 0.638 RESID 45 (A): 0.836 0.088 ----- -0.099 -0.580 0.178 RESID 46 (S): ----- 0.072 ----- -0.306 -0.588 -0.232 RESID 47 (E): -0.354 0.056 ----- -0.284 1.087 -0.505 RESID 48 (K): -2.134 0.178 ----- -1.129 0.149 0.132 RESID 49 (A): -0.118 -0.152 ----- 0.895 -0.108 0.168 RESID 50 (L): -1.804 0.185 ----- -1.560 0.029 0.380 RESID 51 (P): ----- 0.023 ----- -0.154 0.251 ----- RESID 52 (V): 0.976 -0.191 ----- 0.551 0.212 0.242 RESID 53 (V): 0.094 -0.445 ----- 1.451 -0.924 -0.266 RESID 54 (V): ----- -0.393 ----- 0.711 1.673 -0.321 RESID 55 (G): -2.944 ----- ----- -1.313 ----- -0.123 RESID 56 (I): ----- -0.045 ----- ----- 0.435 0.521 RESID 57 (K): -0.250 0.028 ----- -0.879 -0.322 0.602 RESID 58 (A): -0.907 0.001 ----- -0.641 -0.117 -0.418 RESID 59 (I): 0.309 -0.220 ----- 0.179 -0.176 0.205 RESID 60 (G): 5.057 ----- ----- 0.791 ----- 0.390 DATA CS_STAT_INFO N RMS: 1.439 ppm Count: 26 Average Difference: 0.120 +/- 1.463 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 40 Average Difference: -0.107 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 29 Average Difference: 0.096 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 0.694 ppm Count: 22 Average Difference: -0.206 +/- 0.678 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 33 Average Difference: -0.179 +/- 0.397 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 110.025 -1.300 RESID 27 (G): CA 45.638 45.638 45.239 0.399 RESID 27 (G): H 8.669 8.669 8.367 0.302 RESID 28 (L): N 121.694 121.694 123.384 -1.690 RESID 28 (L): HA 4.337 4.337 4.029 0.308 RESID 28 (L): CA 56.827 56.827 58.044 -1.216 RESID 28 (L): CB 42.011 42.011 41.558 0.453 RESID 28 (L): H 8.268 8.268 8.092 0.176 RESID 29 (K): N 119.920 119.920 116.171 3.749 RESID 29 (K): HA 4.159 4.159 4.005 0.154 RESID 29 (K): CA 59.038 59.038 59.049 -0.011 RESID 29 (K): H 8.221 8.221 8.500 -0.279 RESID 30 (K): N 119.059 119.059 119.481 -0.422 RESID 30 (K): HA 4.138 4.138 4.150 -0.012 RESID 30 (K): CA 58.883 58.883 58.868 0.015 RESID 30 (K): H 7.987 7.987 7.407 0.580 RESID 31 (L): N 120.964 120.964 118.022 2.942 RESID 31 (L): HA 4.212 4.212 4.424 -0.212 RESID 31 (L): CB 41.829 41.829 41.602 0.227 RESID 31 (L): H 7.929 7.929 8.111 -0.182 RESID 32 (G): N 105.550 105.550 107.076 -1.526 RESID 32 (G): CA 46.955 46.955 46.863 0.092 RESID 32 (G): H 8.431 8.431 8.569 -0.138 RESID 33 (K): N 120.220 120.220 120.161 0.059 RESID 33 (K): HA 4.258 4.258 4.400 -0.142 RESID 33 (K): CA 58.088 58.088 57.498 0.590 RESID 33 (K): H 7.974 7.974 7.555 0.419 RESID 34 (K): N 121.616 121.616 121.717 -0.101 RESID 34 (K): HA 4.213 4.213 4.054 0.159 RESID 34 (K): H 8.123 8.123 7.586 0.537 RESID 35 (L): N 120.254 120.254 119.313 0.941 RESID 35 (L): HA 4.231 4.231 4.020 0.211 RESID 35 (L): CB 41.648 41.648 41.821 -0.173 RESID 35 (L): H 8.464 8.464 7.641 0.823 RESID 36 (E): HA 4.128 4.128 3.996 0.132 RESID 36 (E): CA 59.080 59.080 59.181 -0.101 RESID 36 (E): CB 29.912 29.912 29.055 0.857 RESID 36 (E): H 8.362 8.362 8.159 0.203 RESID 37 (G): N 106.614 106.614 106.366 0.248 RESID 37 (G): CA 46.598 46.598 47.043 -0.445 RESID 37 (G): H 8.223 8.223 7.947 0.276 RESID 38 (A): HA 4.234 4.234 4.196 0.038 RESID 38 (A): CA 54.759 54.759 54.760 -0.001 RESID 38 (A): CB 17.768 17.768 18.212 -0.444 RESID 38 (A): H 8.178 8.178 7.512 0.666 RESID 39 (G): N 105.380 105.380 106.719 -1.339 RESID 39 (G): CA 46.654 46.654 47.169 -0.515 RESID 39 (G): H 8.451 8.451 7.910 0.541 RESID 40 (K): N 120.181 120.181 119.560 0.621 RESID 40 (K): HA 4.227 4.227 3.893 0.334 RESID 40 (K): H 8.057 8.057 7.855 0.202 RESID 41 (R): N 118.876 118.876 119.504 -0.628 RESID 41 (R): HA 4.168 4.168 4.385 -0.217 RESID 41 (R): CA 59.171 59.171 58.042 1.129 RESID 41 (R): CB 29.998 29.998 31.034 -1.036 RESID 41 (R): H 7.890 7.890 7.510 0.380 RESID 42 (V): HA 3.793 3.793 3.659 0.134 RESID 42 (V): CA 65.612 65.612 66.421 -0.809 RESID 42 (V): CB 31.999 31.999 31.231 0.768 RESID 42 (V): H 8.117 8.117 8.750 -0.633 RESID 43 (F): HA 4.352 4.352 4.095 0.257 RESID 43 (F): CA 60.722 60.722 59.828 0.895 RESID 43 (F): CB 38.916 38.916 37.511 1.405 RESID 43 (F): H 8.361 8.361 8.405 -0.044 RESID 44 (K): N 119.689 119.689 119.784 -0.095 RESID 44 (K): HA 4.192 4.192 3.520 0.672 RESID 44 (K): CA 58.092 58.092 58.684 -0.593 RESID 44 (K): H 8.369 8.369 8.172 0.197 RESID 45 (A): N 121.950 121.950 121.146 0.804 RESID 45 (A): HA 4.214 4.214 4.136 0.078 RESID 45 (A): CA 54.508 54.508 54.669 -0.161 RESID 45 (A): CB 18.043 18.043 18.483 -0.440 RESID 45 (A): H 8.306 8.306 7.970 0.336 RESID 46 (S): HA 4.308 4.308 4.270 0.038 RESID 46 (S): CA 60.546 60.546 61.568 -1.022 RESID 46 (S): CB 63.181 63.181 63.575 -0.394 RESID 46 (S): H 8.118 8.118 8.415 -0.297 RESID 47 (E): N 121.720 121.720 121.836 -0.116 RESID 47 (E): HA 4.066 4.066 4.012 0.054 RESID 47 (E): CA 58.571 58.571 58.997 -0.426 RESID 47 (E): CB 29.675 29.675 28.686 0.990 RESID 47 (E): H 8.028 8.028 8.471 -0.443 RESID 48 (K): N 117.349 117.349 119.312 -1.963 RESID 48 (K): HA 4.263 4.263 4.098 0.165 RESID 48 (K): CA 57.335 57.335 58.312 -0.977 RESID 48 (K): CB 32.549 32.549 32.513 0.036 RESID 48 (K): H 7.791 7.791 7.633 0.158 RESID 49 (A): N 120.142 120.142 120.088 0.054 RESID 49 (A): HA 4.405 4.405 4.576 -0.171 RESID 49 (A): CA 52.635 52.635 51.716 0.919 RESID 49 (A): CB 18.796 18.796 18.978 -0.182 RESID 49 (A): H 7.807 7.807 7.633 0.174 RESID 50 (L): N 119.907 119.907 121.737 -1.830 RESID 50 (L): HA 4.343 4.343 4.161 0.182 RESID 50 (L): CA 58.666 58.666 60.228 -1.562 RESID 50 (L): CB 40.193 40.193 40.139 0.054 RESID 50 (L): H 7.830 7.830 7.419 0.411 RESID 51 (P): HA 4.301 4.301 4.288 0.013 RESID 51 (P): CA 65.614 65.614 65.778 -0.163 RESID 51 (P): CB 31.216 31.216 30.829 0.387 RESID 52 (V): N 117.297 117.297 115.834 1.463 RESID 52 (V): HA 3.828 3.828 3.994 -0.166 RESID 52 (V): CA 65.316 65.316 64.602 0.714 RESID 52 (V): CB 32.030 32.030 31.606 0.424 RESID 52 (V): H 7.422 7.422 7.165 0.257 RESID 53 (V): N 119.267 119.267 119.260 0.007 RESID 53 (V): HA 3.714 3.714 4.100 -0.386 RESID 53 (V): CA 66.044 66.044 64.764 1.280 RESID 53 (V): CB 32.077 32.077 32.615 -0.538 RESID 53 (V): H 7.798 7.798 8.005 -0.207 RESID 54 (V): HA 3.714 3.714 4.124 -0.410 RESID 54 (V): CA 66.044 66.044 65.223 0.821 RESID 54 (V): CB 31.952 31.952 30.456 1.496 RESID 54 (V): H 8.360 8.360 8.705 -0.345 RESID 55 (G): N 106.780 106.780 109.739 -2.959 RESID 55 (G): CA 46.577 46.577 47.904 -1.327 RESID 55 (G): H 7.761 7.761 7.821 -0.060 RESID 56 (I): HA 3.943 3.943 3.914 0.029 RESID 56 (I): CB 38.235 38.235 37.727 0.508 RESID 56 (I): H 8.180 8.180 7.707 0.473 RESID 57 (K): N 120.181 120.181 121.164 -0.983 RESID 57 (K): HA 4.200 4.200 4.349 -0.149 RESID 57 (K): CA 57.864 57.864 58.864 -1.000 RESID 57 (K): CB 32.033 32.033 32.295 -0.262 RESID 57 (K): H 8.213 8.213 7.447 0.766 RESID 58 (A): N 121.446 121.446 122.240 -0.794 RESID 58 (A): HA 4.262 4.262 4.269 -0.007 RESID 58 (A): CA 53.751 53.751 54.434 -0.683 RESID 58 (A): CB 18.539 18.539 18.723 -0.184 RESID 58 (A): H 8.259 8.259 8.685 -0.426 RESID 59 (I): N 116.123 116.123 115.387 0.736 RESID 59 (I): HA 4.144 4.144 4.444 -0.300 RESID 59 (I): CA 62.549 62.549 62.159 0.390 RESID 59 (I): CB 38.403 38.403 38.733 -0.330 RESID 59 (I): H 7.711 7.711 7.491 0.220 RESID 60 (G): N 110.484 110.484 105.678 4.806 RESID 60 (G): CA 45.577 45.577 44.756 0.821 RESID 60 (G): H 8.169 8.169 8.073 0.096 N HA C CA CB H RESID 28 (L): -1.690 0.308 ----- -1.216 0.453 0.176 RESID 29 (K): 3.749 0.154 ----- -0.011 ----- -0.279 RESID 30 (K): -0.422 -0.012 ----- 0.015 ----- 0.580 RESID 31 (L): 2.942 -0.212 ----- ----- 0.227 -0.182 RESID 32 (G): -1.526 ----- ----- 0.092 ----- -0.138 RESID 33 (K): 0.059 -0.142 ----- 0.590 ----- 0.419 RESID 34 (K): -0.101 0.159 ----- ----- ----- 0.537 RESID 35 (L): 0.941 0.211 ----- ----- -0.173 0.823 RESID 36 (E): ----- 0.132 ----- -0.101 0.857 0.203 RESID 37 (G): 0.248 ----- ----- -0.445 ----- 0.276 RESID 38 (A): ----- 0.038 ----- -0.001 -0.444 0.666 RESID 39 (G): -1.339 ----- ----- -0.515 ----- 0.541 RESID 40 (K): 0.621 0.334 ----- ----- ----- 0.202 RESID 41 (R): -0.628 -0.217 ----- 1.129 -1.036 0.380 RESID 42 (V): ----- 0.134 ----- -0.809 0.768 -0.633 RESID 43 (F): ----- 0.257 ----- 0.895 1.405 -0.044 RESID 44 (K): -0.095 0.672 ----- -0.593 ----- 0.197 RESID 45 (A): 0.804 0.078 ----- -0.161 -0.440 0.336 RESID 46 (S): ----- 0.038 ----- -1.022 -0.394 -0.297 RESID 47 (E): -0.116 0.054 ----- -0.426 0.990 -0.443 RESID 48 (K): -1.963 0.165 ----- -0.977 0.036 0.158 RESID 49 (A): 0.054 -0.171 ----- 0.919 -0.182 0.174 RESID 50 (L): -1.830 0.182 ----- -1.562 0.054 0.411 RESID 51 (P): ----- 0.013 ----- -0.163 0.387 ----- RESID 52 (V): 1.463 -0.166 ----- 0.714 0.424 0.257 RESID 53 (V): 0.007 -0.386 ----- 1.280 -0.538 -0.207 RESID 54 (V): ----- -0.410 ----- 0.821 1.496 -0.345 RESID 55 (G): -2.959 ----- ----- -1.327 ----- -0.060 RESID 56 (I): ----- 0.029 ----- ----- 0.508 0.473 RESID 57 (K): -0.983 -0.149 ----- -1.000 -0.262 0.766 RESID 58 (A): -0.794 -0.007 ----- -0.683 -0.184 -0.426 RESID 59 (I): 0.736 -0.300 ----- 0.390 -0.330 0.220 RESID 60 (G): 4.806 ----- ----- 0.821 ----- 0.096 DATA CS_STAT_INFO N RMS: 1.724 ppm Count: 26 Average Difference: -0.026 +/- 1.758 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 40 Average Difference: -0.091 +/- 0.228 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: 0.787 ppm Count: 29 Average Difference: 0.102 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.659 ppm Count: 22 Average Difference: -0.165 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 33 Average Difference: -0.156 +/- 0.367 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 107.729 0.996 RESID 27 (G): CA 45.638 45.638 45.359 0.279 RESID 27 (G): H 8.669 8.669 8.231 0.438 RESID 28 (L): N 121.694 121.694 122.237 -0.543 RESID 28 (L): HA 4.337 4.337 4.045 0.292 RESID 28 (L): CA 56.827 56.827 57.957 -1.130 RESID 28 (L): CB 42.011 42.011 41.686 0.325 RESID 28 (L): H 8.268 8.268 7.984 0.284 RESID 29 (K): N 119.920 119.920 117.230 2.690 RESID 29 (K): HA 4.159 4.159 3.970 0.189 RESID 29 (K): CA 59.038 59.038 58.986 0.051 RESID 29 (K): H 8.221 8.221 8.440 -0.219 RESID 30 (K): N 119.059 119.059 120.347 -1.288 RESID 30 (K): HA 4.138 4.138 4.115 0.023 RESID 30 (K): CA 58.883 58.883 59.018 -0.135 RESID 30 (K): H 7.987 7.987 7.511 0.476 RESID 31 (L): N 120.964 120.964 119.920 1.044 RESID 31 (L): HA 4.212 4.212 4.234 -0.022 RESID 31 (L): CB 41.829 41.829 41.918 -0.089 RESID 31 (L): H 7.929 7.929 8.045 -0.116 RESID 32 (G): N 105.550 105.550 107.346 -1.796 RESID 32 (G): CA 46.955 46.955 47.368 -0.413 RESID 32 (G): H 8.431 8.431 8.559 -0.128 RESID 33 (K): N 120.220 120.220 121.369 -1.149 RESID 33 (K): HA 4.258 4.258 4.036 0.222 RESID 33 (K): CA 58.088 58.088 58.866 -0.778 RESID 33 (K): H 7.974 7.974 7.966 0.008 RESID 34 (K): N 121.616 121.616 119.925 1.691 RESID 34 (K): HA 4.213 4.213 4.042 0.171 RESID 34 (K): H 8.123 8.123 7.357 0.766 RESID 35 (L): N 120.254 120.254 120.618 -0.364 RESID 35 (L): HA 4.231 4.231 4.023 0.208 RESID 35 (L): CB 41.648 41.648 41.712 -0.064 RESID 35 (L): H 8.464 8.464 7.685 0.779 RESID 36 (E): HA 4.128 4.128 3.917 0.211 RESID 36 (E): CA 59.080 59.080 60.113 -1.033 RESID 36 (E): CB 29.912 29.912 29.252 0.660 RESID 36 (E): H 8.362 8.362 8.586 -0.224 RESID 37 (G): N 106.614 106.614 105.692 0.922 RESID 37 (G): CA 46.598 46.598 46.559 0.039 RESID 37 (G): H 8.223 8.223 8.165 0.058 RESID 38 (A): HA 4.234 4.234 4.410 -0.176 RESID 38 (A): CA 54.759 54.759 54.238 0.521 RESID 38 (A): CB 17.768 17.768 18.574 -0.806 RESID 38 (A): H 8.178 8.178 7.566 0.612 RESID 39 (G): N 105.380 105.380 106.588 -1.208 RESID 39 (G): CA 46.654 46.654 46.591 0.063 RESID 39 (G): H 8.451 8.451 8.722 -0.271 RESID 40 (K): N 120.181 120.181 120.425 -0.244 RESID 40 (K): HA 4.227 4.227 3.800 0.427 RESID 40 (K): H 8.057 8.057 7.878 0.179 RESID 41 (R): N 118.876 118.876 118.310 0.566 RESID 41 (R): HA 4.168 4.168 4.366 -0.198 RESID 41 (R): CA 59.171 59.171 57.824 1.347 RESID 41 (R): CB 29.998 29.998 29.723 0.275 RESID 41 (R): H 7.890 7.890 7.731 0.159 RESID 42 (V): HA 3.793 3.793 3.899 -0.106 RESID 42 (V): CA 65.612 65.612 65.999 -0.387 RESID 42 (V): CB 31.999 31.999 31.842 0.157 RESID 42 (V): H 8.117 8.117 7.664 0.453 RESID 43 (F): HA 4.352 4.352 4.127 0.225 RESID 43 (F): CA 60.722 60.722 59.982 0.740 RESID 43 (F): CB 38.916 38.916 37.454 1.462 RESID 43 (F): H 8.361 8.361 8.989 -0.628 RESID 44 (K): N 119.689 119.689 119.599 0.090 RESID 44 (K): HA 4.192 4.192 3.558 0.634 RESID 44 (K): CA 58.092 58.092 58.448 -0.356 RESID 44 (K): H 8.369 8.369 7.846 0.523 RESID 45 (A): N 121.950 121.950 121.305 0.645 RESID 45 (A): HA 4.214 4.214 4.162 0.052 RESID 45 (A): CA 54.508 54.508 54.530 -0.022 RESID 45 (A): CB 18.043 18.043 18.567 -0.524 RESID 45 (A): H 8.306 8.306 8.031 0.275 RESID 46 (S): HA 4.308 4.308 4.315 -0.007 RESID 46 (S): CA 60.546 60.546 60.756 -0.210 RESID 46 (S): CB 63.181 63.181 63.490 -0.309 RESID 46 (S): H 8.118 8.118 8.292 -0.174 RESID 47 (E): N 121.720 121.720 121.752 -0.032 RESID 47 (E): HA 4.066 4.066 4.013 0.053 RESID 47 (E): CA 58.571 58.571 58.990 -0.419 RESID 47 (E): CB 29.675 29.675 28.671 1.004 RESID 47 (E): H 8.028 8.028 8.480 -0.452 RESID 48 (K): N 117.349 117.349 120.466 -3.117 RESID 48 (K): HA 4.263 4.263 4.067 0.196 RESID 48 (K): CA 57.335 57.335 58.321 -0.986 RESID 48 (K): CB 32.549 32.549 32.515 0.034 RESID 48 (K): H 7.791 7.791 7.588 0.203 RESID 49 (A): N 120.142 120.142 119.805 0.337 RESID 49 (A): HA 4.405 4.405 4.548 -0.143 RESID 49 (A): CA 52.635 52.635 51.391 1.244 RESID 49 (A): CB 18.796 18.796 18.748 0.048 RESID 49 (A): H 7.807 7.807 7.752 0.055 RESID 50 (L): N 119.907 119.907 121.943 -2.036 RESID 50 (L): HA 4.343 4.343 4.141 0.202 RESID 50 (L): CA 58.666 58.666 60.514 -1.848 RESID 50 (L): CB 40.193 40.193 40.105 0.088 RESID 50 (L): H 7.830 7.830 7.524 0.306 RESID 51 (P): HA 4.301 4.301 4.264 0.037 RESID 51 (P): CA 65.614 65.614 65.868 -0.254 RESID 51 (P): CB 31.216 31.216 30.998 0.218 RESID 52 (V): N 117.297 117.297 115.771 1.526 RESID 52 (V): HA 3.828 3.828 3.975 -0.147 RESID 52 (V): CA 65.316 65.316 64.984 0.332 RESID 52 (V): CB 32.030 32.030 31.834 0.196 RESID 52 (V): H 7.422 7.422 7.300 0.122 RESID 53 (V): N 119.267 119.267 119.122 0.145 RESID 53 (V): HA 3.714 3.714 4.042 -0.328 RESID 53 (V): CA 66.044 66.044 65.417 0.627 RESID 53 (V): CB 32.077 32.077 32.674 -0.597 RESID 53 (V): H 7.798 7.798 8.112 -0.314 RESID 54 (V): HA 3.714 3.714 3.961 -0.247 RESID 54 (V): CA 66.044 66.044 64.384 1.660 RESID 54 (V): CB 31.952 31.952 30.603 1.349 RESID 54 (V): H 8.360 8.360 8.758 -0.398 RESID 55 (G): N 106.780 106.780 109.771 -2.991 RESID 55 (G): CA 46.577 46.577 47.907 -1.330 RESID 55 (G): H 7.761 7.761 7.890 -0.129 RESID 56 (I): HA 3.943 3.943 3.941 0.002 RESID 56 (I): CB 38.235 38.235 37.686 0.549 RESID 56 (I): H 8.180 8.180 7.556 0.624 RESID 57 (K): N 120.181 120.181 120.208 -0.027 RESID 57 (K): HA 4.200 4.200 4.099 0.101 RESID 57 (K): CA 57.864 57.864 59.059 -1.195 RESID 57 (K): CB 32.033 32.033 32.455 -0.421 RESID 57 (K): H 8.213 8.213 7.445 0.768 RESID 58 (A): N 121.446 121.446 121.094 0.352 RESID 58 (A): HA 4.262 4.262 4.225 0.037 RESID 58 (A): CA 53.751 53.751 54.432 -0.681 RESID 58 (A): CB 18.539 18.539 18.723 -0.183 RESID 58 (A): H 8.259 8.259 8.523 -0.264 RESID 59 (I): N 116.123 116.123 116.488 -0.365 RESID 59 (I): HA 4.144 4.144 4.372 -0.228 RESID 59 (I): CA 62.549 62.549 62.329 0.220 RESID 59 (I): CB 38.403 38.403 38.315 0.088 RESID 59 (I): H 7.711 7.711 7.564 0.147 RESID 60 (G): N 110.484 110.484 106.519 3.965 RESID 60 (G): CA 45.577 45.577 44.923 0.653 RESID 60 (G): H 8.169 8.169 8.176 -0.007 N HA C CA CB H RESID 28 (L): -0.543 0.292 ----- -1.130 0.325 0.284 RESID 29 (K): 2.690 0.189 ----- 0.051 ----- -0.219 RESID 30 (K): -1.288 0.023 ----- -0.135 ----- 0.476 RESID 31 (L): 1.044 -0.022 ----- ----- -0.089 -0.116 RESID 32 (G): -1.796 ----- ----- -0.413 ----- -0.128 RESID 33 (K): -1.149 0.222 ----- -0.778 ----- 0.008 RESID 34 (K): 1.691 0.171 ----- ----- ----- 0.766 RESID 35 (L): -0.364 0.208 ----- ----- -0.064 0.779 RESID 36 (E): ----- 0.211 ----- -1.033 0.660 -0.224 RESID 37 (G): 0.922 ----- ----- 0.039 ----- 0.058 RESID 38 (A): ----- -0.176 ----- 0.521 -0.806 0.612 RESID 39 (G): -1.208 ----- ----- 0.063 ----- -0.271 RESID 40 (K): -0.244 0.427 ----- ----- ----- 0.179 RESID 41 (R): 0.566 -0.198 ----- 1.347 0.275 0.159 RESID 42 (V): ----- -0.106 ----- -0.387 0.157 0.453 RESID 43 (F): ----- 0.225 ----- 0.740 1.462 -0.628 RESID 44 (K): 0.090 0.634 ----- -0.356 ----- 0.523 RESID 45 (A): 0.645 0.052 ----- -0.022 -0.524 0.275 RESID 46 (S): ----- -0.007 ----- -0.210 -0.309 -0.174 RESID 47 (E): -0.032 0.053 ----- -0.419 1.004 -0.452 RESID 48 (K): -3.117 0.196 ----- -0.986 0.034 0.203 RESID 49 (A): 0.337 -0.143 ----- 1.244 0.048 0.055 RESID 50 (L): -2.036 0.202 ----- -1.848 0.088 0.306 RESID 51 (P): ----- 0.037 ----- -0.254 0.218 ----- RESID 52 (V): 1.526 -0.147 ----- 0.332 0.196 0.122 RESID 53 (V): 0.145 -0.328 ----- 0.627 -0.597 -0.314 RESID 54 (V): ----- -0.247 ----- 1.660 1.349 -0.398 RESID 55 (G): -2.991 ----- ----- -1.330 ----- -0.129 RESID 56 (I): ----- 0.002 ----- ----- 0.549 0.624 RESID 57 (K): -0.027 0.101 ----- -1.195 -0.421 0.768 RESID 58 (A): 0.352 0.037 ----- -0.681 -0.183 -0.264 RESID 59 (I): -0.365 -0.228 ----- 0.220 0.088 0.147 RESID 60 (G): 3.965 ----- ----- 0.653 ----- -0.007 DATA CS_STAT_INFO N RMS: 1.559 ppm Count: 26 Average Difference: 0.007 +/- 1.590 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 40 Average Difference: -0.117 +/- 0.204 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: 0.825 ppm Count: 29 Average Difference: 0.117 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.588 ppm Count: 22 Average Difference: -0.157 +/- 0.580 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 33 Average Difference: -0.119 +/- 0.377 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.364 -0.639 RESID 27 (G): CA 45.638 45.638 45.224 0.414 RESID 27 (G): H 8.669 8.669 8.328 0.341 RESID 28 (L): N 121.694 121.694 122.049 -0.355 RESID 28 (L): HA 4.337 4.337 4.064 0.273 RESID 28 (L): CA 56.827 56.827 57.754 -0.927 RESID 28 (L): CB 42.011 42.011 41.742 0.269 RESID 28 (L): H 8.268 8.268 7.958 0.310 RESID 29 (K): N 119.920 119.920 117.878 2.042 RESID 29 (K): HA 4.159 4.159 3.962 0.197 RESID 29 (K): CA 59.038 59.038 59.657 -0.619 RESID 29 (K): H 8.221 8.221 8.424 -0.203 RESID 30 (K): N 119.059 119.059 120.420 -1.361 RESID 30 (K): HA 4.138 4.138 4.080 0.058 RESID 30 (K): CA 58.883 58.883 59.322 -0.439 RESID 30 (K): H 7.987 7.987 7.558 0.429 RESID 31 (L): N 120.964 120.964 119.913 1.051 RESID 31 (L): HA 4.212 4.212 4.145 0.067 RESID 31 (L): CB 41.829 41.829 41.785 0.044 RESID 31 (L): H 7.929 7.929 8.088 -0.159 RESID 32 (G): N 105.550 105.550 107.332 -1.782 RESID 32 (G): CA 46.955 46.955 47.207 -0.252 RESID 32 (G): H 8.431 8.431 8.246 0.185 RESID 33 (K): N 120.220 120.220 121.740 -1.520 RESID 33 (K): HA 4.258 4.258 4.000 0.258 RESID 33 (K): CA 58.088 58.088 59.438 -1.351 RESID 33 (K): H 7.974 7.974 8.061 -0.087 RESID 34 (K): N 121.616 121.616 120.759 0.857 RESID 34 (K): HA 4.213 4.213 4.073 0.140 RESID 34 (K): H 8.123 8.123 7.413 0.710 RESID 35 (L): N 120.254 120.254 120.451 -0.197 RESID 35 (L): HA 4.231 4.231 4.006 0.225 RESID 35 (L): CB 41.648 41.648 41.830 -0.182 RESID 35 (L): H 8.464 8.464 7.629 0.835 RESID 36 (E): HA 4.128 4.128 3.978 0.150 RESID 36 (E): CA 59.080 59.080 60.214 -1.134 RESID 36 (E): CB 29.912 29.912 29.354 0.558 RESID 36 (E): H 8.362 8.362 8.660 -0.298 RESID 37 (G): N 106.614 106.614 106.826 -0.212 RESID 37 (G): CA 46.598 46.598 47.071 -0.473 RESID 37 (G): H 8.223 8.223 8.171 0.052 RESID 38 (A): HA 4.234 4.234 4.151 0.083 RESID 38 (A): CA 54.759 54.759 54.753 0.006 RESID 38 (A): CB 17.768 17.768 18.309 -0.541 RESID 38 (A): H 8.178 8.178 7.556 0.622 RESID 39 (G): N 105.380 105.380 106.763 -1.383 RESID 39 (G): CA 46.654 46.654 47.134 -0.480 RESID 39 (G): H 8.451 8.451 8.526 -0.075 RESID 40 (K): N 120.181 120.181 118.903 1.278 RESID 40 (K): HA 4.227 4.227 3.798 0.429 RESID 40 (K): H 8.057 8.057 7.812 0.245 RESID 41 (R): N 118.876 118.876 119.013 -0.137 RESID 41 (R): HA 4.168 4.168 4.373 -0.205 RESID 41 (R): CA 59.171 59.171 57.797 1.373 RESID 41 (R): CB 29.998 29.998 31.022 -1.024 RESID 41 (R): H 7.890 7.890 7.476 0.414 RESID 42 (V): HA 3.793 3.793 3.654 0.139 RESID 42 (V): CA 65.612 65.612 66.447 -0.835 RESID 42 (V): CB 31.999 31.999 31.245 0.754 RESID 42 (V): H 8.117 8.117 8.762 -0.645 RESID 43 (F): HA 4.352 4.352 4.302 0.050 RESID 43 (F): CA 60.722 60.722 58.875 1.847 RESID 43 (F): CB 38.916 38.916 37.423 1.493 RESID 43 (F): H 8.361 8.361 8.450 -0.089 RESID 44 (K): N 119.689 119.689 118.895 0.794 RESID 44 (K): HA 4.192 4.192 3.462 0.730 RESID 44 (K): CA 58.092 58.092 58.471 -0.379 RESID 44 (K): H 8.369 8.369 8.280 0.089 RESID 45 (A): N 121.950 121.950 121.453 0.497 RESID 45 (A): HA 4.214 4.214 4.090 0.124 RESID 45 (A): CA 54.508 54.508 54.669 -0.161 RESID 45 (A): CB 18.043 18.043 18.545 -0.502 RESID 45 (A): H 8.306 8.306 8.017 0.289 RESID 46 (S): HA 4.308 4.308 4.240 0.068 RESID 46 (S): CA 60.546 60.546 60.625 -0.079 RESID 46 (S): CB 63.181 63.181 63.780 -0.599 RESID 46 (S): H 8.118 8.118 8.487 -0.369 RESID 47 (E): N 121.720 121.720 122.078 -0.358 RESID 47 (E): HA 4.066 4.066 4.018 0.048 RESID 47 (E): CA 58.571 58.571 58.889 -0.318 RESID 47 (E): CB 29.675 29.675 28.656 1.019 RESID 47 (E): H 8.028 8.028 8.484 -0.456 RESID 48 (K): N 117.349 117.349 119.287 -1.938 RESID 48 (K): HA 4.263 4.263 4.092 0.171 RESID 48 (K): CA 57.335 57.335 58.078 -0.743 RESID 48 (K): CB 32.549 32.549 32.217 0.332 RESID 48 (K): H 7.791 7.791 7.687 0.104 RESID 49 (A): N 120.142 120.142 120.209 -0.067 RESID 49 (A): HA 4.405 4.405 4.577 -0.172 RESID 49 (A): CA 52.635 52.635 51.643 0.992 RESID 49 (A): CB 18.796 18.796 18.921 -0.125 RESID 49 (A): H 7.807 7.807 7.689 0.118 RESID 50 (L): N 119.907 119.907 121.780 -1.873 RESID 50 (L): HA 4.343 4.343 4.167 0.176 RESID 50 (L): CA 58.666 58.666 60.224 -1.558 RESID 50 (L): CB 40.193 40.193 40.161 0.032 RESID 50 (L): H 7.830 7.830 7.418 0.412 RESID 51 (P): HA 4.301 4.301 4.295 0.006 RESID 51 (P): CA 65.614 65.614 65.752 -0.138 RESID 51 (P): CB 31.216 31.216 30.833 0.383 RESID 52 (V): N 117.297 117.297 116.576 0.721 RESID 52 (V): HA 3.828 3.828 3.999 -0.171 RESID 52 (V): CA 65.316 65.316 64.597 0.720 RESID 52 (V): CB 32.030 32.030 31.772 0.258 RESID 52 (V): H 7.422 7.422 7.125 0.297 RESID 53 (V): N 119.267 119.267 119.506 -0.239 RESID 53 (V): HA 3.714 3.714 4.145 -0.431 RESID 53 (V): CA 66.044 66.044 64.647 1.397 RESID 53 (V): CB 32.077 32.077 32.622 -0.545 RESID 53 (V): H 7.798 7.798 8.145 -0.347 RESID 54 (V): HA 3.714 3.714 4.111 -0.397 RESID 54 (V): CA 66.044 66.044 65.412 0.631 RESID 54 (V): CB 31.952 31.952 30.265 1.687 RESID 54 (V): H 8.360 8.360 8.681 -0.321 RESID 55 (G): N 106.780 106.780 109.791 -3.011 RESID 55 (G): CA 46.577 46.577 47.910 -1.333 RESID 55 (G): H 7.761 7.761 7.794 -0.033 RESID 56 (I): HA 3.943 3.943 3.890 0.053 RESID 56 (I): CB 38.235 38.235 37.716 0.519 RESID 56 (I): H 8.180 8.180 7.688 0.492 RESID 57 (K): N 120.181 120.181 120.548 -0.367 RESID 57 (K): HA 4.200 4.200 4.109 0.091 RESID 57 (K): CA 57.864 57.864 58.996 -1.132 RESID 57 (K): CB 32.033 32.033 32.145 -0.112 RESID 57 (K): H 8.213 8.213 7.450 0.763 RESID 58 (A): N 121.446 121.446 121.168 0.278 RESID 58 (A): HA 4.262 4.262 4.226 0.036 RESID 58 (A): CA 53.751 53.751 54.470 -0.719 RESID 58 (A): CB 18.539 18.539 18.735 -0.196 RESID 58 (A): H 8.259 8.259 8.534 -0.275 RESID 59 (I): N 116.123 116.123 116.524 -0.401 RESID 59 (I): HA 4.144 4.144 4.364 -0.220 RESID 59 (I): CA 62.549 62.549 62.360 0.189 RESID 59 (I): CB 38.403 38.403 38.292 0.111 RESID 59 (I): H 7.711 7.711 7.577 0.134 RESID 60 (G): N 110.484 110.484 106.669 3.815 RESID 60 (G): CA 45.577 45.577 44.896 0.681 RESID 60 (G): H 8.169 8.169 8.166 0.003 N HA C CA CB H RESID 28 (L): -0.355 0.273 ----- -0.927 0.269 0.310 RESID 29 (K): 2.042 0.197 ----- -0.619 ----- -0.203 RESID 30 (K): -1.361 0.058 ----- -0.439 ----- 0.429 RESID 31 (L): 1.051 0.067 ----- ----- 0.044 -0.159 RESID 32 (G): -1.782 ----- ----- -0.252 ----- 0.185 RESID 33 (K): -1.520 0.258 ----- -1.351 ----- -0.087 RESID 34 (K): 0.857 0.140 ----- ----- ----- 0.710 RESID 35 (L): -0.197 0.225 ----- ----- -0.182 0.835 RESID 36 (E): ----- 0.150 ----- -1.134 0.558 -0.298 RESID 37 (G): -0.212 ----- ----- -0.473 ----- 0.052 RESID 38 (A): ----- 0.083 ----- 0.006 -0.541 0.622 RESID 39 (G): -1.383 ----- ----- -0.480 ----- -0.075 RESID 40 (K): 1.278 0.429 ----- ----- ----- 0.245 RESID 41 (R): -0.137 -0.205 ----- 1.373 -1.024 0.414 RESID 42 (V): ----- 0.139 ----- -0.835 0.754 -0.645 RESID 43 (F): ----- 0.050 ----- 1.847 1.493 -0.089 RESID 44 (K): 0.794 0.730 ----- -0.379 ----- 0.089 RESID 45 (A): 0.497 0.124 ----- -0.161 -0.502 0.289 RESID 46 (S): ----- 0.068 ----- -0.079 -0.599 -0.369 RESID 47 (E): -0.358 0.048 ----- -0.318 1.019 -0.456 RESID 48 (K): -1.938 0.171 ----- -0.743 0.332 0.104 RESID 49 (A): -0.067 -0.172 ----- 0.992 -0.125 0.118 RESID 50 (L): -1.873 0.176 ----- -1.558 0.032 0.412 RESID 51 (P): ----- 0.006 ----- -0.138 0.383 ----- RESID 52 (V): 0.721 -0.171 ----- 0.720 0.258 0.297 RESID 53 (V): -0.239 -0.431 ----- 1.397 -0.545 -0.347 RESID 54 (V): ----- -0.397 ----- 0.631 1.687 -0.321 RESID 55 (G): -3.011 ----- ----- -1.333 ----- -0.033 RESID 56 (I): ----- 0.053 ----- ----- 0.519 0.492 RESID 57 (K): -0.367 0.091 ----- -1.132 -0.112 0.763 RESID 58 (A): 0.278 0.036 ----- -0.719 -0.196 -0.275 RESID 59 (I): -0.401 -0.220 ----- 0.189 0.111 0.134 RESID 60 (G): 3.815 ----- ----- 0.681 ----- 0.003 DATA CS_STAT_INFO N RMS: 1.392 ppm Count: 26 Average Difference: 0.173 +/- 1.408 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 40 Average Difference: -0.134 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 29 Average Difference: 0.166 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 22 Average Difference: -0.165 +/- 0.670 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 33 Average Difference: -0.106 +/- 0.368 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 110.793 -2.068 RESID 27 (G): CA 45.638 45.638 46.014 -0.376 RESID 27 (G): H 8.669 8.669 8.536 0.133 RESID 28 (L): N 121.694 121.694 122.088 -0.394 RESID 28 (L): HA 4.337 4.337 4.074 0.263 RESID 28 (L): CA 56.827 56.827 57.038 -0.211 RESID 28 (L): CB 42.011 42.011 40.772 1.239 RESID 28 (L): H 8.268 8.268 7.967 0.301 RESID 29 (K): N 119.920 119.920 118.803 1.117 RESID 29 (K): HA 4.159 4.159 3.994 0.165 RESID 29 (K): CA 59.038 59.038 58.800 0.238 RESID 29 (K): H 8.221 8.221 8.195 0.025 RESID 30 (K): N 119.059 119.059 120.385 -1.326 RESID 30 (K): HA 4.138 4.138 4.079 0.059 RESID 30 (K): CA 58.883 58.883 59.244 -0.361 RESID 30 (K): H 7.987 7.987 7.408 0.579 RESID 31 (L): N 120.964 120.964 119.873 1.091 RESID 31 (L): HA 4.212 4.212 4.242 -0.030 RESID 31 (L): CB 41.829 41.829 41.879 -0.050 RESID 31 (L): H 7.929 7.929 8.144 -0.215 RESID 32 (G): N 105.550 105.550 105.722 -0.172 RESID 32 (G): CA 46.955 46.955 46.917 0.038 RESID 32 (G): H 8.431 8.431 8.245 0.186 RESID 33 (K): N 120.220 120.220 120.375 -0.155 RESID 33 (K): HA 4.258 4.258 4.355 -0.097 RESID 33 (K): CA 58.088 58.088 57.271 0.817 RESID 33 (K): H 7.974 7.974 7.858 0.116 RESID 34 (K): N 121.616 121.616 121.674 -0.058 RESID 34 (K): HA 4.213 4.213 4.062 0.151 RESID 34 (K): H 8.123 8.123 7.616 0.507 RESID 35 (L): N 120.254 120.254 119.343 0.911 RESID 35 (L): HA 4.231 4.231 4.080 0.151 RESID 35 (L): CB 41.648 41.648 41.249 0.399 RESID 35 (L): H 8.464 8.464 7.589 0.875 RESID 36 (E): HA 4.128 4.128 3.997 0.131 RESID 36 (E): CA 59.080 59.080 59.229 -0.149 RESID 36 (E): CB 29.912 29.912 29.146 0.766 RESID 36 (E): H 8.362 8.362 8.127 0.235 RESID 37 (G): N 106.614 106.614 106.247 0.367 RESID 37 (G): CA 46.598 46.598 46.905 -0.307 RESID 37 (G): H 8.223 8.223 7.866 0.357 RESID 38 (A): HA 4.234 4.234 4.271 -0.037 RESID 38 (A): CA 54.759 54.759 54.592 0.167 RESID 38 (A): CB 17.768 17.768 18.336 -0.568 RESID 38 (A): H 8.178 8.178 7.628 0.550 RESID 39 (G): N 105.380 105.380 106.076 -0.696 RESID 39 (G): CA 46.654 46.654 46.998 -0.344 RESID 39 (G): H 8.451 8.451 7.950 0.501 RESID 40 (K): N 120.181 120.181 119.807 0.374 RESID 40 (K): HA 4.227 4.227 3.947 0.280 RESID 40 (K): H 8.057 8.057 7.450 0.607 RESID 41 (R): N 118.876 118.876 118.236 0.640 RESID 41 (R): HA 4.168 4.168 4.387 -0.219 RESID 41 (R): CA 59.171 59.171 57.956 1.215 RESID 41 (R): CB 29.998 29.998 30.042 -0.044 RESID 41 (R): H 7.890 7.890 7.594 0.296 RESID 42 (V): HA 3.793 3.793 3.754 0.039 RESID 42 (V): CA 65.612 65.612 66.218 -0.606 RESID 42 (V): CB 31.999 31.999 31.529 0.470 RESID 42 (V): H 8.117 8.117 8.542 -0.425 RESID 43 (F): HA 4.352 4.352 4.111 0.241 RESID 43 (F): CA 60.722 60.722 59.624 1.098 RESID 43 (F): CB 38.916 38.916 37.525 1.391 RESID 43 (F): H 8.361 8.361 8.041 0.320 RESID 44 (K): N 119.689 119.689 119.293 0.396 RESID 44 (K): HA 4.192 4.192 3.524 0.668 RESID 44 (K): CA 58.092 58.092 58.542 -0.450 RESID 44 (K): H 8.369 8.369 7.720 0.649 RESID 45 (A): N 121.950 121.950 122.087 -0.137 RESID 45 (A): HA 4.214 4.214 4.080 0.134 RESID 45 (A): CA 54.508 54.508 54.993 -0.485 RESID 45 (A): CB 18.043 18.043 18.114 -0.071 RESID 45 (A): H 8.306 8.306 8.098 0.208 RESID 46 (S): HA 4.308 4.308 4.323 -0.015 RESID 46 (S): CA 60.546 60.546 60.268 0.278 RESID 46 (S): CB 63.181 63.181 63.303 -0.123 RESID 46 (S): H 8.118 8.118 7.774 0.344 RESID 47 (E): N 121.720 121.720 121.994 -0.274 RESID 47 (E): HA 4.066 4.066 4.011 0.055 RESID 47 (E): CA 58.571 58.571 58.937 -0.366 RESID 47 (E): CB 29.675 29.675 29.272 0.403 RESID 47 (E): H 8.028 8.028 7.810 0.218 RESID 48 (K): N 117.349 117.349 118.262 -0.913 RESID 48 (K): HA 4.263 4.263 4.126 0.137 RESID 48 (K): CA 57.335 57.335 58.751 -1.416 RESID 48 (K): CB 32.549 32.549 32.227 0.322 RESID 48 (K): H 7.791 7.791 8.229 -0.438 RESID 49 (A): N 120.142 120.142 120.276 -0.134 RESID 49 (A): HA 4.405 4.405 4.568 -0.163 RESID 49 (A): CA 52.635 52.635 51.139 1.496 RESID 49 (A): CB 18.796 18.796 18.698 0.098 RESID 49 (A): H 7.807 7.807 7.565 0.242 RESID 50 (L): N 119.907 119.907 122.129 -2.222 RESID 50 (L): HA 4.343 4.343 4.157 0.186 RESID 50 (L): CA 58.666 58.666 60.428 -1.762 RESID 50 (L): CB 40.193 40.193 40.150 0.043 RESID 50 (L): H 7.830 7.830 7.420 0.410 RESID 51 (P): HA 4.301 4.301 4.305 -0.004 RESID 51 (P): CA 65.614 65.614 65.785 -0.171 RESID 51 (P): CB 31.216 31.216 30.990 0.226 RESID 52 (V): N 117.297 117.297 115.305 1.992 RESID 52 (V): HA 3.828 3.828 3.996 -0.168 RESID 52 (V): CA 65.316 65.316 64.313 1.003 RESID 52 (V): CB 32.030 32.030 32.008 0.022 RESID 52 (V): H 7.422 7.422 7.249 0.173 RESID 53 (V): N 119.267 119.267 119.831 -0.564 RESID 53 (V): HA 3.714 3.714 4.085 -0.371 RESID 53 (V): CA 66.044 66.044 64.318 1.726 RESID 53 (V): CB 32.077 32.077 32.962 -0.885 RESID 53 (V): H 7.798 7.798 7.994 -0.196 RESID 54 (V): HA 3.714 3.714 4.065 -0.351 RESID 54 (V): CA 66.044 66.044 66.364 -0.320 RESID 54 (V): CB 31.952 31.952 31.037 0.915 RESID 54 (V): H 8.360 8.360 8.781 -0.421 RESID 55 (G): N 106.780 106.780 109.770 -2.990 RESID 55 (G): CA 46.577 46.577 47.921 -1.344 RESID 55 (G): H 7.761 7.761 7.871 -0.110 RESID 56 (I): HA 3.943 3.943 4.003 -0.060 RESID 56 (I): CB 38.235 38.235 37.776 0.459 RESID 56 (I): H 8.180 8.180 7.671 0.509 RESID 57 (K): N 120.181 120.181 120.199 -0.018 RESID 57 (K): HA 4.200 4.200 4.205 -0.005 RESID 57 (K): CA 57.864 57.864 58.215 -0.351 RESID 57 (K): CB 32.033 32.033 32.878 -0.845 RESID 57 (K): H 8.213 8.213 7.871 0.342 RESID 58 (A): N 121.446 121.446 120.632 0.814 RESID 58 (A): HA 4.262 4.262 4.291 -0.029 RESID 58 (A): CA 53.751 53.751 53.419 0.332 RESID 58 (A): CB 18.539 18.539 19.185 -0.646 RESID 58 (A): H 8.259 8.259 8.445 -0.186 RESID 59 (I): N 116.123 116.123 115.487 0.636 RESID 59 (I): HA 4.144 4.144 3.870 0.274 RESID 59 (I): CA 62.549 62.549 63.521 -0.972 RESID 59 (I): CB 38.403 38.403 37.886 0.516 RESID 59 (I): H 7.711 7.711 7.429 0.282 RESID 60 (G): N 110.484 110.484 105.072 5.412 RESID 60 (G): CA 45.577 45.577 45.107 0.470 RESID 60 (G): H 8.169 8.169 8.262 -0.093 N HA C CA CB H RESID 28 (L): -0.394 0.263 ----- -0.211 1.239 0.301 RESID 29 (K): 1.117 0.165 ----- 0.238 ----- 0.025 RESID 30 (K): -1.326 0.059 ----- -0.361 ----- 0.579 RESID 31 (L): 1.091 -0.030 ----- ----- -0.050 -0.215 RESID 32 (G): -0.172 ----- ----- 0.038 ----- 0.186 RESID 33 (K): -0.155 -0.097 ----- 0.817 ----- 0.116 RESID 34 (K): -0.058 0.151 ----- ----- ----- 0.507 RESID 35 (L): 0.911 0.151 ----- ----- 0.399 0.875 RESID 36 (E): ----- 0.131 ----- -0.149 0.766 0.235 RESID 37 (G): 0.367 ----- ----- -0.307 ----- 0.357 RESID 38 (A): ----- -0.037 ----- 0.167 -0.568 0.550 RESID 39 (G): -0.696 ----- ----- -0.344 ----- 0.501 RESID 40 (K): 0.374 0.280 ----- ----- ----- 0.607 RESID 41 (R): 0.640 -0.219 ----- 1.215 -0.044 0.296 RESID 42 (V): ----- 0.039 ----- -0.606 0.470 -0.425 RESID 43 (F): ----- 0.241 ----- 1.098 1.391 0.320 RESID 44 (K): 0.396 0.668 ----- -0.450 ----- 0.649 RESID 45 (A): -0.137 0.134 ----- -0.485 -0.071 0.208 RESID 46 (S): ----- -0.015 ----- 0.278 -0.123 0.344 RESID 47 (E): -0.274 0.055 ----- -0.366 0.403 0.218 RESID 48 (K): -0.913 0.137 ----- -1.416 0.322 -0.438 RESID 49 (A): -0.134 -0.163 ----- 1.496 0.098 0.242 RESID 50 (L): -2.222 0.186 ----- -1.762 0.043 0.410 RESID 51 (P): ----- -0.004 ----- -0.171 0.226 ----- RESID 52 (V): 1.992 -0.168 ----- 1.003 0.022 0.173 RESID 53 (V): -0.564 -0.371 ----- 1.726 -0.885 -0.196 RESID 54 (V): ----- -0.351 ----- -0.320 0.915 -0.421 RESID 55 (G): -2.990 ----- ----- -1.344 ----- -0.110 RESID 56 (I): ----- -0.060 ----- ----- 0.459 0.509 RESID 57 (K): -0.018 -0.005 ----- -0.351 -0.845 0.342 RESID 58 (A): 0.814 -0.029 ----- 0.332 -0.646 -0.186 RESID 59 (I): 0.636 0.274 ----- -0.972 0.516 0.282 RESID 60 (G): 5.412 ----- ----- 0.470 ----- -0.093 DATA CS_STAT_INFO N RMS: 1.523 ppm Count: 26 Average Difference: -0.063 +/- 1.552 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 40 Average Difference: -0.111 +/- 0.212 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: 0.824 ppm Count: 29 Average Difference: 0.038 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 22 Average Difference: -0.184 +/- 0.602 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 33 Average Difference: -0.208 +/- 0.326 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 108.777 -0.052 RESID 27 (G): CA 45.638 45.638 45.956 -0.318 RESID 27 (G): H 8.669 8.669 8.336 0.333 RESID 28 (L): N 121.694 121.694 120.101 1.593 RESID 28 (L): HA 4.337 4.337 4.034 0.303 RESID 28 (L): CA 56.827 56.827 57.625 -0.798 RESID 28 (L): CB 42.011 42.011 41.580 0.431 RESID 28 (L): H 8.268 8.268 7.717 0.551 RESID 29 (K): N 119.920 119.920 119.224 0.696 RESID 29 (K): HA 4.159 4.159 4.014 0.145 RESID 29 (K): CA 59.038 59.038 58.947 0.091 RESID 29 (K): H 8.221 8.221 8.306 -0.085 RESID 30 (K): N 119.059 119.059 119.977 -0.918 RESID 30 (K): HA 4.138 4.138 4.083 0.055 RESID 30 (K): CA 58.883 58.883 59.242 -0.359 RESID 30 (K): H 7.987 7.987 7.389 0.598 RESID 31 (L): N 120.964 120.964 120.199 0.765 RESID 31 (L): HA 4.212 4.212 4.272 -0.060 RESID 31 (L): CB 41.829 41.829 41.953 -0.124 RESID 31 (L): H 7.929 7.929 8.387 -0.458 RESID 32 (G): N 105.550 105.550 106.272 -0.722 RESID 32 (G): CA 46.955 46.955 46.765 0.190 RESID 32 (G): H 8.431 8.431 8.244 0.187 RESID 33 (K): N 120.220 120.220 120.759 -0.539 RESID 33 (K): HA 4.258 4.258 4.371 -0.113 RESID 33 (K): CA 58.088 58.088 58.424 -0.336 RESID 33 (K): H 7.974 7.974 7.677 0.297 RESID 34 (K): N 121.616 121.616 120.382 1.234 RESID 34 (K): HA 4.213 4.213 4.019 0.194 RESID 34 (K): H 8.123 8.123 7.815 0.308 RESID 35 (L): N 120.254 120.254 120.199 0.055 RESID 35 (L): HA 4.231 4.231 4.070 0.161 RESID 35 (L): CB 41.648 41.648 41.804 -0.156 RESID 35 (L): H 8.464 8.464 7.633 0.831 RESID 36 (E): HA 4.128 4.128 3.962 0.166 RESID 36 (E): CA 59.080 59.080 59.665 -0.585 RESID 36 (E): CB 29.912 29.912 29.258 0.654 RESID 36 (E): H 8.362 8.362 8.004 0.358 RESID 37 (G): N 106.614 106.614 106.237 0.377 RESID 37 (G): CA 46.598 46.598 47.114 -0.516 RESID 37 (G): H 8.223 8.223 8.351 -0.128 RESID 38 (A): HA 4.234 4.234 4.200 0.034 RESID 38 (A): CA 54.759 54.759 54.643 0.116 RESID 38 (A): CB 17.768 17.768 18.202 -0.434 RESID 38 (A): H 8.178 8.178 7.476 0.702 RESID 39 (G): N 105.380 105.380 106.593 -1.213 RESID 39 (G): CA 46.654 46.654 47.153 -0.499 RESID 39 (G): H 8.451 8.451 7.986 0.465 RESID 40 (K): N 120.181 120.181 120.222 -0.041 RESID 40 (K): HA 4.227 4.227 3.882 0.345 RESID 40 (K): H 8.057 8.057 7.691 0.366 RESID 41 (R): N 118.876 118.876 119.419 -0.543 RESID 41 (R): HA 4.168 4.168 4.381 -0.213 RESID 41 (R): CA 59.171 59.171 58.322 0.849 RESID 41 (R): CB 29.998 29.998 30.936 -0.938 RESID 41 (R): H 7.890 7.890 7.522 0.368 RESID 42 (V): HA 3.793 3.793 3.769 0.024 RESID 42 (V): CA 65.612 65.612 65.182 0.430 RESID 42 (V): CB 31.999 31.999 30.180 1.819 RESID 42 (V): H 8.117 8.117 8.784 -0.667 RESID 43 (F): HA 4.352 4.352 4.101 0.251 RESID 43 (F): CA 60.722 60.722 60.018 0.704 RESID 43 (F): CB 38.916 38.916 37.434 1.482 RESID 43 (F): H 8.361 8.361 8.265 0.096 RESID 44 (K): N 119.689 119.689 119.250 0.439 RESID 44 (K): HA 4.192 4.192 3.545 0.647 RESID 44 (K): CA 58.092 58.092 58.206 -0.114 RESID 44 (K): H 8.369 8.369 8.215 0.154 RESID 45 (A): N 121.950 121.950 122.307 -0.357 RESID 45 (A): HA 4.214 4.214 4.125 0.089 RESID 45 (A): CA 54.508 54.508 54.836 -0.328 RESID 45 (A): CB 18.043 18.043 18.134 -0.091 RESID 45 (A): H 8.306 8.306 7.878 0.428 RESID 46 (S): HA 4.308 4.308 4.334 -0.026 RESID 46 (S): CA 60.546 60.546 60.667 -0.121 RESID 46 (S): CB 63.181 63.181 63.312 -0.131 RESID 46 (S): H 8.118 8.118 8.176 -0.058 RESID 47 (E): N 121.720 121.720 122.414 -0.694 RESID 47 (E): HA 4.066 4.066 4.027 0.039 RESID 47 (E): CA 58.571 58.571 59.154 -0.583 RESID 47 (E): CB 29.675 29.675 29.291 0.384 RESID 47 (E): H 8.028 8.028 7.722 0.306 RESID 48 (K): N 117.349 117.349 119.289 -1.940 RESID 48 (K): HA 4.263 4.263 4.111 0.152 RESID 48 (K): CA 57.335 57.335 58.259 -0.924 RESID 48 (K): CB 32.549 32.549 32.486 0.063 RESID 48 (K): H 7.791 7.791 7.812 -0.021 RESID 49 (A): N 120.142 120.142 119.773 0.369 RESID 49 (A): HA 4.405 4.405 4.580 -0.175 RESID 49 (A): CA 52.635 52.635 51.329 1.306 RESID 49 (A): CB 18.796 18.796 18.724 0.072 RESID 49 (A): H 7.807 7.807 7.533 0.274 RESID 50 (L): N 119.907 119.907 121.973 -2.066 RESID 50 (L): HA 4.343 4.343 4.158 0.185 RESID 50 (L): CA 58.666 58.666 60.459 -1.793 RESID 50 (L): CB 40.193 40.193 40.100 0.093 RESID 50 (L): H 7.830 7.830 7.439 0.391 RESID 51 (P): HA 4.301 4.301 4.290 0.011 RESID 51 (P): CA 65.614 65.614 65.780 -0.166 RESID 51 (P): CB 31.216 31.216 30.824 0.392 RESID 52 (V): N 117.297 117.297 115.990 1.307 RESID 52 (V): HA 3.828 3.828 4.006 -0.178 RESID 52 (V): CA 65.316 65.316 64.365 0.951 RESID 52 (V): CB 32.030 32.030 31.852 0.178 RESID 52 (V): H 7.422 7.422 7.135 0.287 RESID 53 (V): N 119.267 119.267 119.061 0.206 RESID 53 (V): HA 3.714 3.714 4.054 -0.340 RESID 53 (V): CA 66.044 66.044 65.016 1.028 RESID 53 (V): CB 32.077 32.077 32.678 -0.601 RESID 53 (V): H 7.798 7.798 8.006 -0.208 RESID 54 (V): HA 3.714 3.714 4.095 -0.381 RESID 54 (V): CA 66.044 66.044 65.078 0.966 RESID 54 (V): CB 31.952 31.952 30.400 1.552 RESID 54 (V): H 8.360 8.360 8.714 -0.354 RESID 55 (G): N 106.780 106.780 109.789 -3.009 RESID 55 (G): CA 46.577 46.577 47.913 -1.336 RESID 55 (G): H 7.761 7.761 7.807 -0.046 RESID 56 (I): HA 3.943 3.943 3.880 0.063 RESID 56 (I): CB 38.235 38.235 37.698 0.537 RESID 56 (I): H 8.180 8.180 7.687 0.493 RESID 57 (K): N 120.181 120.181 120.537 -0.356 RESID 57 (K): HA 4.200 4.200 4.100 0.100 RESID 57 (K): CA 57.864 57.864 58.997 -1.133 RESID 57 (K): CB 32.033 32.033 32.134 -0.101 RESID 57 (K): H 8.213 8.213 7.458 0.755 RESID 58 (A): N 121.446 121.446 120.350 1.096 RESID 58 (A): HA 4.262 4.262 4.275 -0.013 RESID 58 (A): CA 53.751 53.751 54.599 -0.848 RESID 58 (A): CB 18.539 18.539 18.749 -0.210 RESID 58 (A): H 8.259 8.259 8.535 -0.276 RESID 59 (I): N 116.123 116.123 113.646 2.477 RESID 59 (I): HA 4.144 4.144 4.309 -0.165 RESID 59 (I): CA 62.549 62.549 62.529 0.020 RESID 59 (I): CB 38.403 38.403 38.265 0.138 RESID 59 (I): H 7.711 7.711 7.352 0.359 RESID 60 (G): N 110.484 110.484 107.171 3.313 RESID 60 (G): CA 45.577 45.577 44.767 0.811 RESID 60 (G): H 8.169 8.169 8.189 -0.020 N HA C CA CB H RESID 28 (L): 1.593 0.303 ----- -0.798 0.431 0.551 RESID 29 (K): 0.696 0.145 ----- 0.091 ----- -0.085 RESID 30 (K): -0.918 0.055 ----- -0.359 ----- 0.598 RESID 31 (L): 0.765 -0.060 ----- ----- -0.124 -0.458 RESID 32 (G): -0.722 ----- ----- 0.190 ----- 0.187 RESID 33 (K): -0.539 -0.113 ----- -0.336 ----- 0.297 RESID 34 (K): 1.234 0.194 ----- ----- ----- 0.308 RESID 35 (L): 0.055 0.161 ----- ----- -0.156 0.831 RESID 36 (E): ----- 0.166 ----- -0.585 0.654 0.358 RESID 37 (G): 0.377 ----- ----- -0.516 ----- -0.128 RESID 38 (A): ----- 0.034 ----- 0.116 -0.434 0.702 RESID 39 (G): -1.213 ----- ----- -0.499 ----- 0.465 RESID 40 (K): -0.041 0.345 ----- ----- ----- 0.366 RESID 41 (R): -0.543 -0.213 ----- 0.849 -0.938 0.368 RESID 42 (V): ----- 0.024 ----- 0.430 1.819 -0.667 RESID 43 (F): ----- 0.251 ----- 0.704 1.482 0.096 RESID 44 (K): 0.439 0.647 ----- -0.114 ----- 0.154 RESID 45 (A): -0.357 0.089 ----- -0.328 -0.091 0.428 RESID 46 (S): ----- -0.026 ----- -0.121 -0.131 -0.058 RESID 47 (E): -0.694 0.039 ----- -0.583 0.384 0.306 RESID 48 (K): -1.940 0.152 ----- -0.924 0.063 -0.021 RESID 49 (A): 0.369 -0.175 ----- 1.306 0.072 0.274 RESID 50 (L): -2.066 0.185 ----- -1.793 0.093 0.391 RESID 51 (P): ----- 0.011 ----- -0.166 0.392 ----- RESID 52 (V): 1.307 -0.178 ----- 0.951 0.178 0.287 RESID 53 (V): 0.206 -0.340 ----- 1.028 -0.601 -0.208 RESID 54 (V): ----- -0.381 ----- 0.966 1.552 -0.354 RESID 55 (G): -3.009 ----- ----- -1.336 ----- -0.046 RESID 56 (I): ----- 0.063 ----- ----- 0.537 0.493 RESID 57 (K): -0.356 0.100 ----- -1.133 -0.101 0.755 RESID 58 (A): 1.096 -0.013 ----- -0.848 -0.210 -0.276 RESID 59 (I): 2.477 -0.165 ----- 0.020 0.138 0.359 RESID 60 (G): 3.313 ----- ----- 0.811 ----- -0.020 DATA CS_STAT_INFO N RMS: 1.343 ppm Count: 26 Average Difference: -0.057 +/- 1.369 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 40 Average Difference: -0.116 +/- 0.213 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: 0.764 ppm Count: 29 Average Difference: 0.114 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 0.699 ppm Count: 22 Average Difference: -0.228 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 33 Average Difference: -0.200 +/- 0.352 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 110.594 -1.869 RESID 27 (G): CA 45.638 45.638 45.078 0.561 RESID 27 (G): H 8.669 8.669 8.285 0.384 RESID 28 (L): N 121.694 121.694 120.093 1.601 RESID 28 (L): HA 4.337 4.337 4.085 0.252 RESID 28 (L): CA 56.827 56.827 57.706 -0.879 RESID 28 (L): CB 42.011 42.011 41.480 0.532 RESID 28 (L): H 8.268 8.268 7.837 0.431 RESID 29 (K): N 119.920 119.920 119.107 0.813 RESID 29 (K): HA 4.159 4.159 4.015 0.144 RESID 29 (K): CA 59.038 59.038 59.401 -0.363 RESID 29 (K): H 8.221 8.221 8.349 -0.128 RESID 30 (K): N 119.059 119.059 120.567 -1.508 RESID 30 (K): HA 4.138 4.138 4.091 0.047 RESID 30 (K): CA 58.883 58.883 59.366 -0.483 RESID 30 (K): H 7.987 7.987 7.518 0.469 RESID 31 (L): N 120.964 120.964 119.966 0.998 RESID 31 (L): HA 4.212 4.212 4.258 -0.046 RESID 31 (L): CB 41.829 41.829 41.983 -0.153 RESID 31 (L): H 7.929 7.929 8.366 -0.437 RESID 32 (G): N 105.550 105.550 105.954 -0.404 RESID 32 (G): CA 46.955 46.955 46.952 0.003 RESID 32 (G): H 8.431 8.431 8.547 -0.116 RESID 33 (K): N 120.220 120.220 120.374 -0.154 RESID 33 (K): HA 4.258 4.258 4.324 -0.066 RESID 33 (K): CA 58.088 58.088 57.593 0.495 RESID 33 (K): H 7.974 7.974 7.784 0.190 RESID 34 (K): N 121.616 121.616 121.958 -0.342 RESID 34 (K): HA 4.213 4.213 4.038 0.175 RESID 34 (K): H 8.123 8.123 7.552 0.571 RESID 35 (L): N 120.254 120.254 119.222 1.032 RESID 35 (L): HA 4.231 4.231 4.056 0.175 RESID 35 (L): CB 41.648 41.648 41.737 -0.089 RESID 35 (L): H 8.464 8.464 7.596 0.868 RESID 36 (E): HA 4.128 4.128 3.920 0.208 RESID 36 (E): CA 59.080 59.080 59.726 -0.646 RESID 36 (E): CB 29.912 29.912 29.285 0.627 RESID 36 (E): H 8.362 8.362 7.996 0.366 RESID 37 (G): N 106.614 106.614 106.629 -0.015 RESID 37 (G): CA 46.598 46.598 47.272 -0.674 RESID 37 (G): H 8.223 8.223 8.478 -0.255 RESID 38 (A): HA 4.234 4.234 4.199 0.035 RESID 38 (A): CA 54.759 54.759 54.592 0.167 RESID 38 (A): CB 17.768 17.768 18.166 -0.398 RESID 38 (A): H 8.178 8.178 7.333 0.845 RESID 39 (G): N 105.380 105.380 106.700 -1.320 RESID 39 (G): CA 46.654 46.654 47.127 -0.473 RESID 39 (G): H 8.451 8.451 8.093 0.358 RESID 40 (K): N 120.181 120.181 119.384 0.797 RESID 40 (K): HA 4.227 4.227 3.823 0.404 RESID 40 (K): H 8.057 8.057 7.875 0.182 RESID 41 (R): N 118.876 118.876 119.332 -0.456 RESID 41 (R): HA 4.168 4.168 4.371 -0.203 RESID 41 (R): CA 59.171 59.171 58.018 1.153 RESID 41 (R): CB 29.998 29.998 31.113 -1.115 RESID 41 (R): H 7.890 7.890 7.556 0.334 RESID 42 (V): HA 3.793 3.793 3.653 0.140 RESID 42 (V): CA 65.612 65.612 66.173 -0.561 RESID 42 (V): CB 31.999 31.999 31.259 0.740 RESID 42 (V): H 8.117 8.117 8.560 -0.443 RESID 43 (F): HA 4.352 4.352 4.099 0.253 RESID 43 (F): CA 60.722 60.722 59.733 0.989 RESID 43 (F): CB 38.916 38.916 37.581 1.335 RESID 43 (F): H 8.361 8.361 8.542 -0.181 RESID 44 (K): N 119.689 119.689 119.370 0.319 RESID 44 (K): HA 4.192 4.192 3.553 0.639 RESID 44 (K): CA 58.092 58.092 58.232 -0.140 RESID 44 (K): H 8.369 8.369 8.231 0.138 RESID 45 (A): N 121.950 121.950 122.187 -0.237 RESID 45 (A): HA 4.214 4.214 4.108 0.106 RESID 45 (A): CA 54.508 54.508 54.855 -0.347 RESID 45 (A): CB 18.043 18.043 18.162 -0.119 RESID 45 (A): H 8.306 8.306 7.897 0.409 RESID 46 (S): HA 4.308 4.308 4.318 -0.010 RESID 46 (S): CA 60.546 60.546 60.242 0.305 RESID 46 (S): CB 63.181 63.181 63.279 -0.098 RESID 46 (S): H 8.118 8.118 8.043 0.075 RESID 47 (E): N 121.720 121.720 122.188 -0.468 RESID 47 (E): HA 4.066 4.066 4.005 0.061 RESID 47 (E): CA 58.571 58.571 59.339 -0.768 RESID 47 (E): CB 29.675 29.675 29.364 0.311 RESID 47 (E): H 8.028 8.028 7.740 0.288 RESID 48 (K): N 117.349 117.349 118.712 -1.363 RESID 48 (K): HA 4.263 4.263 4.101 0.162 RESID 48 (K): CA 57.335 57.335 58.473 -1.138 RESID 48 (K): CB 32.549 32.549 32.487 0.062 RESID 48 (K): H 7.791 7.791 7.900 -0.109 RESID 49 (A): N 120.142 120.142 120.222 -0.080 RESID 49 (A): HA 4.405 4.405 4.554 -0.149 RESID 49 (A): CA 52.635 52.635 51.457 1.178 RESID 49 (A): CB 18.796 18.796 18.579 0.217 RESID 49 (A): H 7.807 7.807 7.536 0.271 RESID 50 (L): N 119.907 119.907 121.982 -2.075 RESID 50 (L): HA 4.343 4.343 4.149 0.194 RESID 50 (L): CA 58.666 58.666 60.471 -1.804 RESID 50 (L): CB 40.193 40.193 40.095 0.098 RESID 50 (L): H 7.830 7.830 7.421 0.409 RESID 51 (P): HA 4.301 4.301 4.263 0.038 RESID 51 (P): CA 65.614 65.614 65.822 -0.208 RESID 51 (P): CB 31.216 31.216 30.951 0.265 RESID 52 (V): N 117.297 117.297 116.064 1.233 RESID 52 (V): HA 3.828 3.828 3.989 -0.161 RESID 52 (V): CA 65.316 65.316 65.014 0.302 RESID 52 (V): CB 32.030 32.030 31.717 0.313 RESID 52 (V): H 7.422 7.422 7.165 0.257 RESID 53 (V): N 119.267 119.267 119.181 0.086 RESID 53 (V): HA 3.714 3.714 4.137 -0.423 RESID 53 (V): CA 66.044 66.044 63.939 2.105 RESID 53 (V): CB 32.077 32.077 32.165 -0.088 RESID 53 (V): H 7.798 7.798 8.101 -0.303 RESID 54 (V): HA 3.714 3.714 4.072 -0.358 RESID 54 (V): CA 66.044 66.044 66.499 -0.455 RESID 54 (V): CB 31.952 31.952 30.945 1.007 RESID 54 (V): H 8.360 8.360 8.782 -0.422 RESID 55 (G): N 106.780 106.780 109.728 -2.948 RESID 55 (G): CA 46.577 46.577 47.940 -1.363 RESID 55 (G): H 7.761 7.761 7.838 -0.077 RESID 56 (I): HA 3.943 3.943 3.946 -0.003 RESID 56 (I): CB 38.235 38.235 37.659 0.576 RESID 56 (I): H 8.180 8.180 7.554 0.626 RESID 57 (K): N 120.181 120.181 120.088 0.093 RESID 57 (K): HA 4.200 4.200 4.084 0.116 RESID 57 (K): CA 57.864 57.864 59.167 -1.303 RESID 57 (K): CB 32.033 32.033 32.411 -0.378 RESID 57 (K): H 8.213 8.213 7.459 0.754 RESID 58 (A): N 121.446 121.446 122.304 -0.858 RESID 58 (A): HA 4.262 4.262 4.288 -0.026 RESID 58 (A): CA 53.751 53.751 54.348 -0.597 RESID 58 (A): CB 18.539 18.539 18.651 -0.112 RESID 58 (A): H 8.259 8.259 8.701 -0.442 RESID 59 (I): N 116.123 116.123 115.076 1.047 RESID 59 (I): HA 4.144 4.144 4.370 -0.226 RESID 59 (I): CA 62.549 62.549 62.453 0.096 RESID 59 (I): CB 38.403 38.403 38.796 -0.393 RESID 59 (I): H 7.711 7.711 7.477 0.234 RESID 60 (G): N 110.484 110.484 105.056 5.428 RESID 60 (G): CA 45.577 45.577 44.947 0.631 RESID 60 (G): H 8.169 8.169 7.992 0.177 N HA C CA CB H RESID 28 (L): 1.601 0.252 ----- -0.879 0.532 0.431 RESID 29 (K): 0.813 0.144 ----- -0.363 ----- -0.128 RESID 30 (K): -1.508 0.047 ----- -0.483 ----- 0.469 RESID 31 (L): 0.998 -0.046 ----- ----- -0.153 -0.437 RESID 32 (G): -0.404 ----- ----- 0.003 ----- -0.116 RESID 33 (K): -0.154 -0.066 ----- 0.495 ----- 0.190 RESID 34 (K): -0.342 0.175 ----- ----- ----- 0.571 RESID 35 (L): 1.032 0.175 ----- ----- -0.089 0.868 RESID 36 (E): ----- 0.208 ----- -0.646 0.627 0.366 RESID 37 (G): -0.015 ----- ----- -0.674 ----- -0.255 RESID 38 (A): ----- 0.035 ----- 0.167 -0.398 0.845 RESID 39 (G): -1.320 ----- ----- -0.473 ----- 0.358 RESID 40 (K): 0.797 0.404 ----- ----- ----- 0.182 RESID 41 (R): -0.456 -0.203 ----- 1.153 -1.115 0.334 RESID 42 (V): ----- 0.140 ----- -0.561 0.740 -0.443 RESID 43 (F): ----- 0.253 ----- 0.989 1.335 -0.181 RESID 44 (K): 0.319 0.639 ----- -0.140 ----- 0.138 RESID 45 (A): -0.237 0.106 ----- -0.347 -0.119 0.409 RESID 46 (S): ----- -0.010 ----- 0.305 -0.098 0.075 RESID 47 (E): -0.468 0.061 ----- -0.768 0.311 0.288 RESID 48 (K): -1.363 0.162 ----- -1.138 0.062 -0.109 RESID 49 (A): -0.080 -0.149 ----- 1.178 0.217 0.271 RESID 50 (L): -2.075 0.194 ----- -1.804 0.098 0.409 RESID 51 (P): ----- 0.038 ----- -0.208 0.265 ----- RESID 52 (V): 1.233 -0.161 ----- 0.302 0.313 0.257 RESID 53 (V): 0.086 -0.423 ----- 2.105 -0.088 -0.303 RESID 54 (V): ----- -0.358 ----- -0.455 1.007 -0.422 RESID 55 (G): -2.948 ----- ----- -1.363 ----- -0.077 RESID 56 (I): ----- -0.003 ----- ----- 0.576 0.626 RESID 57 (K): 0.093 0.116 ----- -1.303 -0.378 0.754 RESID 58 (A): -0.858 -0.026 ----- -0.597 -0.112 -0.442 RESID 59 (I): 1.047 -0.226 ----- 0.096 -0.393 0.234 RESID 60 (G): 5.428 ----- ----- 0.631 ----- 0.177 DATA CS_STAT_INFO N RMS: 1.544 ppm Count: 26 Average Difference: 0.025 +/- 1.575 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 40 Average Difference: -0.108 +/- 0.213 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: 0.857 ppm Count: 29 Average Difference: 0.146 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 0.542 ppm Count: 22 Average Difference: -0.143 +/- 0.535 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 33 Average Difference: -0.173 +/- 0.372 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 110.677 -1.952 RESID 27 (G): CA 45.638 45.638 45.132 0.506 RESID 27 (G): H 8.669 8.669 8.344 0.325 RESID 28 (L): N 121.694 121.694 122.242 -0.548 RESID 28 (L): HA 4.337 4.337 4.009 0.328 RESID 28 (L): CA 56.827 56.827 58.054 -1.227 RESID 28 (L): CB 42.011 42.011 41.774 0.237 RESID 28 (L): H 8.268 8.268 7.945 0.323 RESID 29 (K): N 119.920 119.920 117.843 2.077 RESID 29 (K): HA 4.159 4.159 3.983 0.176 RESID 29 (K): CA 59.038 59.038 59.363 -0.325 RESID 29 (K): H 8.221 8.221 8.479 -0.258 RESID 30 (K): N 119.059 119.059 119.512 -0.453 RESID 30 (K): HA 4.138 4.138 4.088 0.050 RESID 30 (K): CA 58.883 58.883 59.259 -0.376 RESID 30 (K): H 7.987 7.987 7.214 0.773 RESID 31 (L): N 120.964 120.964 120.198 0.766 RESID 31 (L): HA 4.212 4.212 4.240 -0.028 RESID 31 (L): CB 41.829 41.829 41.922 -0.093 RESID 31 (L): H 7.929 7.929 8.199 -0.270 RESID 32 (G): N 105.550 105.550 105.999 -0.449 RESID 32 (G): CA 46.955 46.955 46.968 -0.013 RESID 32 (G): H 8.431 8.431 8.491 -0.060 RESID 33 (K): N 120.220 120.220 121.612 -1.392 RESID 33 (K): HA 4.258 4.258 4.307 -0.049 RESID 33 (K): CA 58.088 58.088 58.495 -0.407 RESID 33 (K): H 7.974 7.974 7.633 0.341 RESID 34 (K): N 121.616 121.616 120.856 0.760 RESID 34 (K): HA 4.213 4.213 4.005 0.208 RESID 34 (K): H 8.123 8.123 7.733 0.390 RESID 35 (L): N 120.254 120.254 120.323 -0.069 RESID 35 (L): HA 4.231 4.231 4.028 0.203 RESID 35 (L): CB 41.648 41.648 41.830 -0.182 RESID 35 (L): H 8.464 8.464 7.870 0.594 RESID 36 (E): HA 4.128 4.128 3.981 0.147 RESID 36 (E): CA 59.080 59.080 59.428 -0.348 RESID 36 (E): CB 29.912 29.912 29.242 0.670 RESID 36 (E): H 8.362 8.362 7.867 0.495 RESID 37 (G): N 106.614 106.614 106.763 -0.149 RESID 37 (G): CA 46.598 46.598 47.203 -0.605 RESID 37 (G): H 8.223 8.223 8.402 -0.179 RESID 38 (A): HA 4.234 4.234 4.152 0.082 RESID 38 (A): CA 54.759 54.759 54.802 -0.043 RESID 38 (A): CB 17.768 17.768 18.260 -0.492 RESID 38 (A): H 8.178 8.178 7.489 0.689 RESID 39 (G): N 105.380 105.380 106.683 -1.303 RESID 39 (G): CA 46.654 46.654 47.147 -0.493 RESID 39 (G): H 8.451 8.451 8.093 0.358 RESID 40 (K): N 120.181 120.181 119.322 0.859 RESID 40 (K): HA 4.227 4.227 3.851 0.376 RESID 40 (K): H 8.057 8.057 7.866 0.191 RESID 41 (R): N 118.876 118.876 119.497 -0.621 RESID 41 (R): HA 4.168 4.168 4.390 -0.222 RESID 41 (R): CA 59.171 59.171 58.115 1.056 RESID 41 (R): CB 29.998 29.998 30.938 -0.940 RESID 41 (R): H 7.890 7.890 7.531 0.359 RESID 42 (V): HA 3.793 3.793 3.681 0.112 RESID 42 (V): CA 65.612 65.612 66.781 -1.169 RESID 42 (V): CB 31.999 31.999 31.150 0.849 RESID 42 (V): H 8.117 8.117 8.738 -0.621 RESID 43 (F): HA 4.352 4.352 4.102 0.250 RESID 43 (F): CA 60.722 60.722 59.907 0.815 RESID 43 (F): CB 38.916 38.916 37.522 1.394 RESID 43 (F): H 8.361 8.361 8.345 0.016 RESID 44 (K): N 119.689 119.689 119.296 0.393 RESID 44 (K): HA 4.192 4.192 3.517 0.675 RESID 44 (K): CA 58.092 58.092 58.507 -0.415 RESID 44 (K): H 8.369 8.369 8.248 0.121 RESID 45 (A): N 121.950 121.950 121.814 0.136 RESID 45 (A): HA 4.214 4.214 4.128 0.086 RESID 45 (A): CA 54.508 54.508 54.564 -0.056 RESID 45 (A): CB 18.043 18.043 18.491 -0.448 RESID 45 (A): H 8.306 8.306 7.996 0.310 RESID 46 (S): HA 4.308 4.308 4.268 0.040 RESID 46 (S): CA 60.546 60.546 61.082 -0.536 RESID 46 (S): CB 63.181 63.181 63.529 -0.348 RESID 46 (S): H 8.118 8.118 8.475 -0.357 RESID 47 (E): N 121.720 121.720 121.518 0.202 RESID 47 (E): HA 4.066 4.066 4.013 0.053 RESID 47 (E): CA 58.571 58.571 58.936 -0.365 RESID 47 (E): CB 29.675 29.675 28.665 1.010 RESID 47 (E): H 8.028 8.028 8.418 -0.390 RESID 48 (K): N 117.349 117.349 120.071 -2.722 RESID 48 (K): HA 4.263 4.263 4.075 0.188 RESID 48 (K): CA 57.335 57.335 58.592 -1.256 RESID 48 (K): CB 32.549 32.549 32.514 0.035 RESID 48 (K): H 7.791 7.791 7.593 0.198 RESID 49 (A): N 120.142 120.142 119.691 0.451 RESID 49 (A): HA 4.405 4.405 4.594 -0.189 RESID 49 (A): CA 52.635 52.635 51.612 1.023 RESID 49 (A): CB 18.796 18.796 18.991 -0.195 RESID 49 (A): H 7.807 7.807 7.698 0.109 RESID 50 (L): N 119.907 119.907 121.658 -1.751 RESID 50 (L): HA 4.343 4.343 4.138 0.205 RESID 50 (L): CA 58.666 58.666 60.324 -1.658 RESID 50 (L): CB 40.193 40.193 40.080 0.113 RESID 50 (L): H 7.830 7.830 7.346 0.484 RESID 51 (P): HA 4.301 4.301 4.267 0.034 RESID 51 (P): CA 65.614 65.614 65.802 -0.188 RESID 51 (P): CB 31.216 31.216 30.973 0.243 RESID 52 (V): N 117.297 117.297 115.578 1.719 RESID 52 (V): HA 3.828 3.828 4.003 -0.175 RESID 52 (V): CA 65.316 65.316 64.925 0.391 RESID 52 (V): CB 32.030 32.030 31.751 0.279 RESID 52 (V): H 7.422 7.422 7.160 0.262 RESID 53 (V): N 119.267 119.267 118.886 0.381 RESID 53 (V): HA 3.714 3.714 4.056 -0.342 RESID 53 (V): CA 66.044 66.044 64.773 1.270 RESID 53 (V): CB 32.077 32.077 32.897 -0.820 RESID 53 (V): H 7.798 7.798 7.987 -0.189 RESID 54 (V): HA 3.714 3.714 4.046 -0.332 RESID 54 (V): CA 66.044 66.044 66.125 -0.081 RESID 54 (V): CB 31.952 31.952 31.119 0.833 RESID 54 (V): H 8.360 8.360 8.844 -0.484 RESID 55 (G): N 106.780 106.780 109.740 -2.960 RESID 55 (G): CA 46.577 46.577 47.932 -1.355 RESID 55 (G): H 7.761 7.761 7.921 -0.160 RESID 56 (I): HA 3.943 3.943 3.946 -0.003 RESID 56 (I): CB 38.235 38.235 37.741 0.494 RESID 56 (I): H 8.180 8.180 7.678 0.502 RESID 57 (K): N 120.181 120.181 120.610 -0.429 RESID 57 (K): HA 4.200 4.200 4.091 0.109 RESID 57 (K): CA 57.864 57.864 59.021 -1.157 RESID 57 (K): CB 32.033 32.033 32.141 -0.108 RESID 57 (K): H 8.213 8.213 7.413 0.800 RESID 58 (A): N 121.446 121.446 122.291 -0.845 RESID 58 (A): HA 4.262 4.262 4.270 -0.008 RESID 58 (A): CA 53.751 53.751 54.448 -0.697 RESID 58 (A): CB 18.539 18.539 18.694 -0.155 RESID 58 (A): H 8.259 8.259 8.708 -0.449 RESID 59 (I): N 116.123 116.123 115.387 0.736 RESID 59 (I): HA 4.144 4.144 4.429 -0.285 RESID 59 (I): CA 62.549 62.549 62.151 0.398 RESID 59 (I): CB 38.403 38.403 38.749 -0.346 RESID 59 (I): H 7.711 7.711 7.488 0.223 RESID 60 (G): N 110.484 110.484 105.983 4.501 RESID 60 (G): CA 45.577 45.577 44.704 0.873 RESID 60 (G): H 8.169 8.169 7.959 0.210 N HA C CA CB H RESID 28 (L): -0.548 0.328 ----- -1.227 0.237 0.323 RESID 29 (K): 2.077 0.176 ----- -0.325 ----- -0.258 RESID 30 (K): -0.453 0.050 ----- -0.376 ----- 0.773 RESID 31 (L): 0.766 -0.028 ----- ----- -0.093 -0.270 RESID 32 (G): -0.449 ----- ----- -0.013 ----- -0.060 RESID 33 (K): -1.392 -0.049 ----- -0.407 ----- 0.341 RESID 34 (K): 0.760 0.208 ----- ----- ----- 0.390 RESID 35 (L): -0.069 0.203 ----- ----- -0.182 0.594 RESID 36 (E): ----- 0.147 ----- -0.348 0.670 0.495 RESID 37 (G): -0.149 ----- ----- -0.605 ----- -0.179 RESID 38 (A): ----- 0.082 ----- -0.043 -0.492 0.689 RESID 39 (G): -1.303 ----- ----- -0.493 ----- 0.358 RESID 40 (K): 0.859 0.376 ----- ----- ----- 0.191 RESID 41 (R): -0.621 -0.222 ----- 1.056 -0.940 0.359 RESID 42 (V): ----- 0.112 ----- -1.169 0.849 -0.621 RESID 43 (F): ----- 0.250 ----- 0.815 1.394 0.016 RESID 44 (K): 0.393 0.675 ----- -0.415 ----- 0.121 RESID 45 (A): 0.136 0.086 ----- -0.056 -0.448 0.310 RESID 46 (S): ----- 0.040 ----- -0.536 -0.348 -0.357 RESID 47 (E): 0.202 0.053 ----- -0.365 1.010 -0.390 RESID 48 (K): -2.722 0.188 ----- -1.256 0.035 0.198 RESID 49 (A): 0.451 -0.189 ----- 1.023 -0.195 0.109 RESID 50 (L): -1.751 0.205 ----- -1.658 0.113 0.484 RESID 51 (P): ----- 0.034 ----- -0.188 0.243 ----- RESID 52 (V): 1.719 -0.175 ----- 0.391 0.279 0.262 RESID 53 (V): 0.381 -0.342 ----- 1.270 -0.820 -0.189 RESID 54 (V): ----- -0.332 ----- -0.081 0.833 -0.484 RESID 55 (G): -2.960 ----- ----- -1.355 ----- -0.160 RESID 56 (I): ----- -0.003 ----- ----- 0.494 0.502 RESID 57 (K): -0.429 0.109 ----- -1.157 -0.108 0.800 RESID 58 (A): -0.845 -0.008 ----- -0.697 -0.155 -0.449 RESID 59 (I): 0.736 -0.285 ----- 0.398 -0.346 0.223 RESID 60 (G): 4.501 ----- ----- 0.873 ----- 0.210 DATA CS_STAT_INFO N RMS: 1.509 ppm Count: 26 Average Difference: 0.102 +/- 1.536 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 40 Average Difference: -0.118 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 29 Average Difference: 0.222 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 0.589 ppm Count: 22 Average Difference: -0.092 +/- 0.595 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 33 Average Difference: -0.141 +/- 0.378 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 107.098 1.627 RESID 27 (G): CA 45.638 45.638 46.008 -0.370 RESID 27 (G): H 8.669 8.669 8.379 0.290 RESID 28 (L): N 121.694 121.694 122.248 -0.554 RESID 28 (L): HA 4.337 4.337 4.102 0.235 RESID 28 (L): CA 56.827 56.827 56.814 0.013 RESID 28 (L): CB 42.011 42.011 41.035 0.976 RESID 28 (L): H 8.268 8.268 7.971 0.297 RESID 29 (K): N 119.920 119.920 118.727 1.193 RESID 29 (K): HA 4.159 4.159 4.000 0.159 RESID 29 (K): CA 59.038 59.038 59.179 -0.141 RESID 29 (K): H 8.221 8.221 8.389 -0.168 RESID 30 (K): N 119.059 119.059 120.316 -1.257 RESID 30 (K): HA 4.138 4.138 4.096 0.042 RESID 30 (K): CA 58.883 58.883 59.350 -0.467 RESID 30 (K): H 7.987 7.987 7.398 0.589 RESID 31 (L): N 120.964 120.964 119.781 1.183 RESID 31 (L): HA 4.212 4.212 4.201 0.011 RESID 31 (L): CB 41.829 41.829 41.848 -0.019 RESID 31 (L): H 7.929 7.929 8.053 -0.124 RESID 32 (G): N 105.550 105.550 107.848 -2.298 RESID 32 (G): CA 46.955 46.955 47.311 -0.356 RESID 32 (G): H 8.431 8.431 8.332 0.099 RESID 33 (K): N 120.220 120.220 121.534 -1.314 RESID 33 (K): HA 4.258 4.258 4.056 0.202 RESID 33 (K): CA 58.088 58.088 58.783 -0.695 RESID 33 (K): H 7.974 7.974 8.023 -0.049 RESID 34 (K): N 121.616 121.616 120.494 1.122 RESID 34 (K): HA 4.213 4.213 4.095 0.118 RESID 34 (K): H 8.123 8.123 7.430 0.693 RESID 35 (L): N 120.254 120.254 120.309 -0.055 RESID 35 (L): HA 4.231 4.231 4.059 0.172 RESID 35 (L): CB 41.648 41.648 41.805 -0.157 RESID 35 (L): H 8.464 8.464 7.593 0.871 RESID 36 (E): HA 4.128 4.128 3.966 0.163 RESID 36 (E): CA 59.080 59.080 60.032 -0.952 RESID 36 (E): CB 29.912 29.912 29.260 0.652 RESID 36 (E): H 8.362 8.362 8.714 -0.352 RESID 37 (G): N 106.614 106.614 106.381 0.233 RESID 37 (G): CA 46.598 46.598 46.972 -0.374 RESID 37 (G): H 8.223 8.223 8.013 0.210 RESID 38 (A): HA 4.234 4.234 4.192 0.042 RESID 38 (A): CA 54.759 54.759 54.592 0.167 RESID 38 (A): CB 17.768 17.768 18.160 -0.392 RESID 38 (A): H 8.178 8.178 7.375 0.803 RESID 39 (G): N 105.380 105.380 106.621 -1.241 RESID 39 (G): CA 46.654 46.654 47.180 -0.526 RESID 39 (G): H 8.451 8.451 8.145 0.306 RESID 40 (K): N 120.181 120.181 120.221 -0.040 RESID 40 (K): HA 4.227 4.227 3.847 0.380 RESID 40 (K): H 8.057 8.057 7.574 0.483 RESID 41 (R): N 118.876 118.876 119.445 -0.569 RESID 41 (R): HA 4.168 4.168 4.387 -0.219 RESID 41 (R): CA 59.171 59.171 58.218 0.954 RESID 41 (R): CB 29.998 29.998 30.855 -0.857 RESID 41 (R): H 7.890 7.890 7.538 0.352 RESID 42 (V): HA 3.793 3.793 3.722 0.071 RESID 42 (V): CA 65.612 65.612 66.449 -0.837 RESID 42 (V): CB 31.999 31.999 30.875 1.124 RESID 42 (V): H 8.117 8.117 8.702 -0.585 RESID 43 (F): HA 4.352 4.352 4.101 0.251 RESID 43 (F): CA 60.722 60.722 59.972 0.750 RESID 43 (F): CB 38.916 38.916 37.448 1.468 RESID 43 (F): H 8.361 8.361 8.435 -0.074 RESID 44 (K): N 119.689 119.689 119.380 0.309 RESID 44 (K): HA 4.192 4.192 3.516 0.676 RESID 44 (K): CA 58.092 58.092 58.605 -0.513 RESID 44 (K): H 8.369 8.369 8.167 0.202 RESID 45 (A): N 121.950 121.950 121.657 0.293 RESID 45 (A): HA 4.214 4.214 4.142 0.072 RESID 45 (A): CA 54.508 54.508 54.619 -0.111 RESID 45 (A): CB 18.043 18.043 18.415 -0.371 RESID 45 (A): H 8.306 8.306 7.973 0.333 RESID 46 (S): HA 4.308 4.308 4.382 -0.074 RESID 46 (S): CA 60.546 60.546 60.858 -0.312 RESID 46 (S): CB 63.181 63.181 63.656 -0.474 RESID 46 (S): H 8.118 8.118 8.266 -0.148 RESID 47 (E): N 121.720 121.720 121.984 -0.264 RESID 47 (E): HA 4.066 4.066 4.032 0.034 RESID 47 (E): CA 58.571 58.571 59.093 -0.522 RESID 47 (E): CB 29.675 29.675 28.638 1.037 RESID 47 (E): H 8.028 8.028 8.445 -0.417 RESID 48 (K): N 117.349 117.349 119.941 -2.592 RESID 48 (K): HA 4.263 4.263 4.074 0.189 RESID 48 (K): CA 57.335 57.335 58.308 -0.973 RESID 48 (K): CB 32.549 32.549 32.598 -0.049 RESID 48 (K): H 7.791 7.791 7.576 0.215 RESID 49 (A): N 120.142 120.142 120.033 0.109 RESID 49 (A): HA 4.405 4.405 4.528 -0.123 RESID 49 (A): CA 52.635 52.635 51.514 1.121 RESID 49 (A): CB 18.796 18.796 18.794 0.001 RESID 49 (A): H 7.807 7.807 7.753 0.054 RESID 50 (L): N 119.907 119.907 122.022 -2.115 RESID 50 (L): HA 4.343 4.343 4.139 0.204 RESID 50 (L): CA 58.666 58.666 60.511 -1.845 RESID 50 (L): CB 40.193 40.193 40.121 0.072 RESID 50 (L): H 7.830 7.830 7.508 0.322 RESID 51 (P): HA 4.301 4.301 4.263 0.039 RESID 51 (P): CA 65.614 65.614 65.825 -0.211 RESID 51 (P): CB 31.216 31.216 31.032 0.184 RESID 52 (V): N 117.297 117.297 115.286 2.011 RESID 52 (V): HA 3.828 3.828 3.999 -0.171 RESID 52 (V): CA 65.316 65.316 64.737 0.579 RESID 52 (V): CB 32.030 32.030 31.868 0.162 RESID 52 (V): H 7.422 7.422 7.346 0.076 RESID 53 (V): N 119.267 119.267 118.844 0.423 RESID 53 (V): HA 3.714 3.714 4.109 -0.395 RESID 53 (V): CA 66.044 66.044 64.512 1.532 RESID 53 (V): CB 32.077 32.077 33.561 -1.484 RESID 53 (V): H 7.798 7.798 8.102 -0.304 RESID 54 (V): HA 3.714 3.714 4.069 -0.355 RESID 54 (V): CA 66.044 66.044 66.392 -0.348 RESID 54 (V): CB 31.952 31.952 31.034 0.918 RESID 54 (V): H 8.360 8.360 8.837 -0.477 RESID 55 (G): N 106.780 106.780 109.672 -2.892 RESID 55 (G): CA 46.577 46.577 48.049 -1.472 RESID 55 (G): H 7.761 7.761 7.857 -0.096 RESID 56 (I): HA 3.943 3.943 3.904 0.039 RESID 56 (I): CB 38.235 38.235 37.689 0.546 RESID 56 (I): H 8.180 8.180 7.528 0.652 RESID 57 (K): N 120.181 120.181 120.512 -0.331 RESID 57 (K): HA 4.200 4.200 4.130 0.070 RESID 57 (K): CA 57.864 57.864 58.647 -0.783 RESID 57 (K): CB 32.033 32.033 32.208 -0.175 RESID 57 (K): H 8.213 8.213 7.398 0.815 RESID 58 (A): N 121.446 121.446 120.942 0.504 RESID 58 (A): HA 4.262 4.262 4.234 0.028 RESID 58 (A): CA 53.751 53.751 53.827 -0.076 RESID 58 (A): CB 18.539 18.539 19.136 -0.597 RESID 58 (A): H 8.259 8.259 8.517 -0.258 RESID 59 (I): N 116.123 116.123 116.119 0.004 RESID 59 (I): HA 4.144 4.144 4.418 -0.274 RESID 59 (I): CA 62.549 62.549 62.128 0.421 RESID 59 (I): CB 38.403 38.403 38.361 0.042 RESID 59 (I): H 7.711 7.711 7.496 0.215 RESID 60 (G): N 110.484 110.484 107.286 3.198 RESID 60 (G): CA 45.577 45.577 45.482 0.095 RESID 60 (G): H 8.169 8.169 8.356 -0.187 N HA C CA CB H RESID 28 (L): -0.554 0.235 ----- 0.013 0.976 0.297 RESID 29 (K): 1.193 0.159 ----- -0.141 ----- -0.168 RESID 30 (K): -1.257 0.042 ----- -0.467 ----- 0.589 RESID 31 (L): 1.183 0.011 ----- ----- -0.019 -0.124 RESID 32 (G): -2.298 ----- ----- -0.356 ----- 0.099 RESID 33 (K): -1.314 0.202 ----- -0.695 ----- -0.049 RESID 34 (K): 1.122 0.118 ----- ----- ----- 0.693 RESID 35 (L): -0.055 0.172 ----- ----- -0.157 0.871 RESID 36 (E): ----- 0.163 ----- -0.952 0.652 -0.352 RESID 37 (G): 0.233 ----- ----- -0.374 ----- 0.210 RESID 38 (A): ----- 0.042 ----- 0.167 -0.392 0.803 RESID 39 (G): -1.241 ----- ----- -0.526 ----- 0.306 RESID 40 (K): -0.040 0.380 ----- ----- ----- 0.483 RESID 41 (R): -0.569 -0.219 ----- 0.954 -0.857 0.352 RESID 42 (V): ----- 0.071 ----- -0.837 1.124 -0.585 RESID 43 (F): ----- 0.251 ----- 0.750 1.468 -0.074 RESID 44 (K): 0.309 0.676 ----- -0.513 ----- 0.202 RESID 45 (A): 0.293 0.072 ----- -0.111 -0.371 0.333 RESID 46 (S): ----- -0.074 ----- -0.312 -0.474 -0.148 RESID 47 (E): -0.264 0.034 ----- -0.522 1.037 -0.417 RESID 48 (K): -2.592 0.189 ----- -0.973 -0.049 0.215 RESID 49 (A): 0.109 -0.123 ----- 1.121 0.001 0.054 RESID 50 (L): -2.115 0.204 ----- -1.845 0.072 0.322 RESID 51 (P): ----- 0.039 ----- -0.211 0.184 ----- RESID 52 (V): 2.011 -0.171 ----- 0.579 0.162 0.076 RESID 53 (V): 0.423 -0.395 ----- 1.532 -1.484 -0.304 RESID 54 (V): ----- -0.355 ----- -0.348 0.918 -0.477 RESID 55 (G): -2.892 ----- ----- -1.472 ----- -0.096 RESID 56 (I): ----- 0.039 ----- ----- 0.546 0.652 RESID 57 (K): -0.331 0.070 ----- -0.783 -0.175 0.815 RESID 58 (A): 0.504 0.028 ----- -0.076 -0.597 -0.258 RESID 59 (I): 0.004 -0.274 ----- 0.421 0.042 0.215 RESID 60 (G): 3.198 ----- ----- 0.095 ----- -0.187 DATA CS_STAT_INFO N RMS: 1.417 ppm Count: 26 Average Difference: 0.127 +/- 1.439 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 40 Average Difference: -0.129 +/- 0.219 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: 0.756 ppm Count: 29 Average Difference: 0.216 +/- 0.738 ppm DATA CS_STAT_INFO CB RMS: 0.705 ppm Count: 22 Average Difference: -0.118 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 33 Average Difference: -0.141 +/- 0.389 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 107.243 1.482 RESID 27 (G): CA 45.638 45.638 45.097 0.541 RESID 27 (G): H 8.669 8.669 8.295 0.374 RESID 28 (L): N 121.694 121.694 120.028 1.666 RESID 28 (L): HA 4.337 4.337 4.049 0.288 RESID 28 (L): CA 56.827 56.827 57.582 -0.755 RESID 28 (L): CB 42.011 42.011 41.660 0.351 RESID 28 (L): H 8.268 8.268 7.788 0.480 RESID 29 (K): N 119.920 119.920 118.977 0.943 RESID 29 (K): HA 4.159 4.159 4.029 0.130 RESID 29 (K): CA 59.038 59.038 59.251 -0.213 RESID 29 (K): H 8.221 8.221 8.330 -0.109 RESID 30 (K): N 119.059 119.059 120.500 -1.441 RESID 30 (K): HA 4.138 4.138 4.111 0.027 RESID 30 (K): CA 58.883 58.883 59.160 -0.277 RESID 30 (K): H 7.987 7.987 7.622 0.365 RESID 31 (L): N 120.964 120.964 120.148 0.816 RESID 31 (L): HA 4.212 4.212 4.316 -0.104 RESID 31 (L): CB 41.829 41.829 41.507 0.322 RESID 31 (L): H 7.929 7.929 8.406 -0.477 RESID 32 (G): N 105.550 105.550 108.120 -2.570 RESID 32 (G): CA 46.955 46.955 47.111 -0.155 RESID 32 (G): H 8.431 8.431 8.421 0.010 RESID 33 (K): N 120.220 120.220 121.605 -1.385 RESID 33 (K): HA 4.258 4.258 3.991 0.267 RESID 33 (K): CA 58.088 58.088 59.793 -1.705 RESID 33 (K): H 7.974 7.974 7.989 -0.015 RESID 34 (K): N 121.616 121.616 120.016 1.600 RESID 34 (K): HA 4.213 4.213 4.087 0.126 RESID 34 (K): H 8.123 8.123 7.462 0.661 RESID 35 (L): N 120.254 120.254 120.663 -0.409 RESID 35 (L): HA 4.231 4.231 3.940 0.291 RESID 35 (L): CB 41.648 41.648 41.797 -0.149 RESID 35 (L): H 8.464 8.464 7.917 0.547 RESID 36 (E): HA 4.128 4.128 3.983 0.145 RESID 36 (E): CA 59.080 59.080 60.296 -1.216 RESID 36 (E): CB 29.912 29.912 29.392 0.520 RESID 36 (E): H 8.362 8.362 8.877 -0.515 RESID 37 (G): N 106.614 106.614 106.791 -0.177 RESID 37 (G): CA 46.598 46.598 47.216 -0.618 RESID 37 (G): H 8.223 8.223 8.082 0.141 RESID 38 (A): HA 4.234 4.234 4.251 -0.017 RESID 38 (A): CA 54.759 54.759 54.561 0.198 RESID 38 (A): CB 17.768 17.768 18.466 -0.698 RESID 38 (A): H 8.178 8.178 7.594 0.584 RESID 39 (G): N 105.380 105.380 106.776 -1.396 RESID 39 (G): CA 46.654 46.654 47.200 -0.546 RESID 39 (G): H 8.451 8.451 8.850 -0.399 RESID 40 (K): N 120.181 120.181 122.174 -1.993 RESID 40 (K): HA 4.227 4.227 4.397 -0.170 RESID 40 (K): H 8.057 8.057 7.970 0.087 RESID 41 (R): N 118.876 118.876 119.548 -0.672 RESID 41 (R): HA 4.168 4.168 4.003 0.165 RESID 41 (R): CA 59.171 59.171 58.825 0.346 RESID 41 (R): CB 29.998 29.998 29.756 0.242 RESID 41 (R): H 7.890 7.890 7.541 0.349 RESID 42 (V): HA 3.793 3.793 3.776 0.017 RESID 42 (V): CA 65.612 65.612 65.444 0.168 RESID 42 (V): CB 31.999 31.999 30.924 1.075 RESID 42 (V): H 8.117 8.117 7.898 0.219 RESID 43 (F): HA 4.352 4.352 4.046 0.306 RESID 43 (F): CA 60.722 60.722 61.332 -0.610 RESID 43 (F): CB 38.916 38.916 37.892 1.024 RESID 43 (F): H 8.361 8.361 8.728 -0.367 RESID 44 (K): N 119.689 119.689 118.961 0.728 RESID 44 (K): HA 4.192 4.192 3.595 0.597 RESID 44 (K): CA 58.092 58.092 58.643 -0.551 RESID 44 (K): H 8.369 8.369 7.157 1.212 RESID 45 (A): N 121.950 121.950 121.631 0.319 RESID 45 (A): HA 4.214 4.214 4.123 0.091 RESID 45 (A): CA 54.508 54.508 54.866 -0.358 RESID 45 (A): CB 18.043 18.043 18.087 -0.044 RESID 45 (A): H 8.306 8.306 7.129 1.177 RESID 46 (S): HA 4.308 4.308 4.351 -0.043 RESID 46 (S): CA 60.546 60.546 60.464 0.082 RESID 46 (S): CB 63.181 63.181 63.406 -0.225 RESID 46 (S): H 8.118 8.118 8.177 -0.059 RESID 47 (E): N 121.720 121.720 121.981 -0.261 RESID 47 (E): HA 4.066 4.066 4.102 -0.036 RESID 47 (E): CA 58.571 58.571 59.379 -0.808 RESID 47 (E): CB 29.675 29.675 29.552 0.123 RESID 47 (E): H 8.028 8.028 8.190 -0.162 RESID 48 (K): N 117.349 117.349 119.070 -1.721 RESID 48 (K): HA 4.263 4.263 4.168 0.095 RESID 48 (K): CA 57.335 57.335 58.404 -1.069 RESID 48 (K): CB 32.549 32.549 32.764 -0.215 RESID 48 (K): H 7.791 7.791 7.789 0.002 RESID 49 (A): N 120.142 120.142 120.164 -0.022 RESID 49 (A): HA 4.405 4.405 4.556 -0.151 RESID 49 (A): CA 52.635 52.635 51.492 1.143 RESID 49 (A): CB 18.796 18.796 18.802 -0.006 RESID 49 (A): H 7.807 7.807 7.713 0.094 RESID 50 (L): N 119.907 119.907 122.248 -2.341 RESID 50 (L): HA 4.343 4.343 4.205 0.138 RESID 50 (L): CA 58.666 58.666 60.426 -1.760 RESID 50 (L): CB 40.193 40.193 40.190 0.003 RESID 50 (L): H 7.830 7.830 7.375 0.455 RESID 51 (P): HA 4.301 4.301 4.273 0.028 RESID 51 (P): CA 65.614 65.614 65.946 -0.332 RESID 51 (P): CB 31.216 31.216 31.067 0.149 RESID 52 (V): N 117.297 117.297 115.808 1.489 RESID 52 (V): HA 3.828 3.828 3.948 -0.120 RESID 52 (V): CA 65.316 65.316 64.799 0.517 RESID 52 (V): CB 32.030 32.030 32.067 -0.037 RESID 52 (V): H 7.422 7.422 7.176 0.246 RESID 53 (V): N 119.267 119.267 118.993 0.274 RESID 53 (V): HA 3.714 3.714 4.063 -0.349 RESID 53 (V): CA 66.044 66.044 64.659 1.385 RESID 53 (V): CB 32.077 32.077 32.516 -0.439 RESID 53 (V): H 7.798 7.798 8.036 -0.238 RESID 54 (V): HA 3.714 3.714 4.093 -0.379 RESID 54 (V): CA 66.044 66.044 66.601 -0.557 RESID 54 (V): CB 31.952 31.952 31.429 0.523 RESID 54 (V): H 8.360 8.360 8.751 -0.391 RESID 55 (G): N 106.780 106.780 109.365 -2.585 RESID 55 (G): CA 46.577 46.577 47.898 -1.321 RESID 55 (G): H 7.761 7.761 7.822 -0.061 RESID 56 (I): HA 3.943 3.943 3.897 0.046 RESID 56 (I): CB 38.235 38.235 37.726 0.509 RESID 56 (I): H 8.180 8.180 7.706 0.474 RESID 57 (K): N 120.181 120.181 120.515 -0.334 RESID 57 (K): HA 4.200 4.200 4.113 0.087 RESID 57 (K): CA 57.864 57.864 58.980 -1.117 RESID 57 (K): CB 32.033 32.033 32.161 -0.128 RESID 57 (K): H 8.213 8.213 7.450 0.763 RESID 58 (A): N 121.446 121.446 121.233 0.213 RESID 58 (A): HA 4.262 4.262 4.231 0.031 RESID 58 (A): CA 53.751 53.751 54.474 -0.723 RESID 58 (A): CB 18.539 18.539 18.745 -0.206 RESID 58 (A): H 8.259 8.259 8.532 -0.273 RESID 59 (I): N 116.123 116.123 116.632 -0.509 RESID 59 (I): HA 4.144 4.144 4.352 -0.208 RESID 59 (I): CA 62.549 62.549 62.415 0.134 RESID 59 (I): CB 38.403 38.403 38.272 0.131 RESID 59 (I): H 7.711 7.711 7.586 0.125 RESID 60 (G): N 110.484 110.484 107.052 3.432 RESID 60 (G): CA 45.577 45.577 44.632 0.945 RESID 60 (G): H 8.169 8.169 8.083 0.086 N HA C CA CB H RESID 28 (L): 1.666 0.288 ----- -0.755 0.351 0.480 RESID 29 (K): 0.943 0.130 ----- -0.213 ----- -0.109 RESID 30 (K): -1.441 0.027 ----- -0.277 ----- 0.365 RESID 31 (L): 0.816 -0.104 ----- ----- 0.322 -0.477 RESID 32 (G): -2.570 ----- ----- -0.155 ----- 0.010 RESID 33 (K): -1.385 0.267 ----- -1.705 ----- -0.015 RESID 34 (K): 1.600 0.126 ----- ----- ----- 0.661 RESID 35 (L): -0.409 0.291 ----- ----- -0.149 0.547 RESID 36 (E): ----- 0.145 ----- -1.216 0.520 -0.515 RESID 37 (G): -0.177 ----- ----- -0.618 ----- 0.141 RESID 38 (A): ----- -0.017 ----- 0.198 -0.698 0.584 RESID 39 (G): -1.396 ----- ----- -0.546 ----- -0.399 RESID 40 (K): -1.993 -0.170 ----- ----- ----- 0.087 RESID 41 (R): -0.672 0.165 ----- 0.346 0.242 0.349 RESID 42 (V): ----- 0.017 ----- 0.168 1.075 0.219 RESID 43 (F): ----- 0.306 ----- -0.610 1.024 -0.367 RESID 44 (K): 0.728 0.597 ----- -0.551 ----- 1.212 RESID 45 (A): 0.319 0.091 ----- -0.358 -0.044 1.177 RESID 46 (S): ----- -0.043 ----- 0.082 -0.225 -0.059 RESID 47 (E): -0.261 -0.036 ----- -0.808 0.123 -0.162 RESID 48 (K): -1.721 0.095 ----- -1.069 -0.215 0.002 RESID 49 (A): -0.022 -0.151 ----- 1.143 -0.006 0.094 RESID 50 (L): -2.341 0.138 ----- -1.760 0.003 0.455 RESID 51 (P): ----- 0.028 ----- -0.332 0.149 ----- RESID 52 (V): 1.489 -0.120 ----- 0.517 -0.037 0.246 RESID 53 (V): 0.274 -0.349 ----- 1.385 -0.439 -0.238 RESID 54 (V): ----- -0.379 ----- -0.557 0.523 -0.391 RESID 55 (G): -2.585 ----- ----- -1.321 ----- -0.061 RESID 56 (I): ----- 0.046 ----- ----- 0.509 0.474 RESID 57 (K): -0.334 0.087 ----- -1.117 -0.128 0.763 RESID 58 (A): 0.213 0.031 ----- -0.723 -0.206 -0.273 RESID 59 (I): -0.509 -0.208 ----- 0.134 0.131 0.125 RESID 60 (G): 3.432 ----- ----- 0.945 ----- 0.086 DATA CS_STAT_INFO N RMS: 1.475 ppm Count: 26 Average Difference: 0.187 +/- 1.492 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 40 Average Difference: -0.118 +/- 0.207 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: 0.837 ppm Count: 29 Average Difference: 0.318 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.437 ppm Count: 22 Average Difference: -0.128 +/- 0.428 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 33 Average Difference: -0.163 +/- 0.432 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 110.672 -1.947 RESID 27 (G): CA 45.638 45.638 44.987 0.651 RESID 27 (G): H 8.669 8.669 8.310 0.359 RESID 28 (L): N 121.694 121.694 122.116 -0.422 RESID 28 (L): HA 4.337 4.337 4.076 0.261 RESID 28 (L): CA 56.827 56.827 57.726 -0.899 RESID 28 (L): CB 42.011 42.011 41.766 0.245 RESID 28 (L): H 8.268 8.268 7.951 0.317 RESID 29 (K): N 119.920 119.920 118.133 1.787 RESID 29 (K): HA 4.159 4.159 4.021 0.138 RESID 29 (K): CA 59.038 59.038 59.391 -0.353 RESID 29 (K): H 8.221 8.221 8.454 -0.233 RESID 30 (K): N 119.059 119.059 120.097 -1.038 RESID 30 (K): HA 4.138 4.138 4.078 0.060 RESID 30 (K): CA 58.883 58.883 59.272 -0.389 RESID 30 (K): H 7.987 7.987 7.590 0.397 RESID 31 (L): N 120.964 120.964 120.306 0.658 RESID 31 (L): HA 4.212 4.212 4.268 -0.056 RESID 31 (L): CB 41.829 41.829 41.559 0.270 RESID 31 (L): H 7.929 7.929 8.283 -0.354 RESID 32 (G): N 105.550 105.550 105.700 -0.150 RESID 32 (G): CA 46.955 46.955 46.906 0.049 RESID 32 (G): H 8.431 8.431 8.526 -0.095 RESID 33 (K): N 120.220 120.220 119.828 0.392 RESID 33 (K): HA 4.258 4.258 4.328 -0.070 RESID 33 (K): CA 58.088 58.088 57.701 0.387 RESID 33 (K): H 7.974 7.974 7.667 0.307 RESID 34 (K): N 121.616 121.616 121.329 0.287 RESID 34 (K): HA 4.213 4.213 4.075 0.138 RESID 34 (K): H 8.123 8.123 7.512 0.611 RESID 35 (L): N 120.254 120.254 119.959 0.295 RESID 35 (L): HA 4.231 4.231 3.963 0.268 RESID 35 (L): CB 41.648 41.648 41.773 -0.124 RESID 35 (L): H 8.464 8.464 7.865 0.599 RESID 36 (E): HA 4.128 4.128 4.046 0.082 RESID 36 (E): CA 59.080 59.080 59.530 -0.450 RESID 36 (E): CB 29.912 29.912 28.955 0.957 RESID 36 (E): H 8.362 8.362 8.370 -0.008 RESID 37 (G): N 106.614 106.614 106.915 -0.301 RESID 37 (G): CA 46.598 46.598 46.856 -0.258 RESID 37 (G): H 8.223 8.223 7.909 0.314 RESID 38 (A): HA 4.234 4.234 4.330 -0.096 RESID 38 (A): CA 54.759 54.759 54.345 0.414 RESID 38 (A): CB 17.768 17.768 18.593 -0.825 RESID 38 (A): H 8.178 8.178 7.556 0.622 RESID 39 (G): N 105.380 105.380 106.209 -0.829 RESID 39 (G): CA 46.654 46.654 46.632 0.022 RESID 39 (G): H 8.451 8.451 8.865 -0.414 RESID 40 (K): N 120.181 120.181 123.095 -2.914 RESID 40 (K): HA 4.227 4.227 4.400 -0.173 RESID 40 (K): H 8.057 8.057 7.904 0.153 RESID 41 (R): N 118.876 118.876 118.195 0.681 RESID 41 (R): HA 4.168 4.168 4.067 0.101 RESID 41 (R): CA 59.171 59.171 58.520 0.651 RESID 41 (R): CB 29.998 29.998 29.255 0.743 RESID 41 (R): H 7.890 7.890 7.747 0.143 RESID 42 (V): HA 3.793 3.793 3.744 0.049 RESID 42 (V): CA 65.612 65.612 66.293 -0.681 RESID 42 (V): CB 31.999 31.999 31.910 0.089 RESID 42 (V): H 8.117 8.117 7.340 0.777 RESID 43 (F): HA 4.352 4.352 4.041 0.311 RESID 43 (F): CA 60.722 60.722 61.392 -0.670 RESID 43 (F): CB 38.916 38.916 38.353 0.563 RESID 43 (F): H 8.361 8.361 8.946 -0.585 RESID 44 (K): N 119.689 119.689 118.150 1.539 RESID 44 (K): HA 4.192 4.192 3.424 0.768 RESID 44 (K): CA 58.092 58.092 58.294 -0.202 RESID 44 (K): H 8.369 8.369 7.233 1.136 RESID 45 (A): N 121.950 121.950 122.247 -0.297 RESID 45 (A): HA 4.214 4.214 4.071 0.143 RESID 45 (A): CA 54.508 54.508 54.943 -0.435 RESID 45 (A): CB 18.043 18.043 18.081 -0.038 RESID 45 (A): H 8.306 8.306 7.269 1.037 RESID 46 (S): HA 4.308 4.308 4.337 -0.029 RESID 46 (S): CA 60.546 60.546 60.847 -0.301 RESID 46 (S): CB 63.181 63.181 63.260 -0.079 RESID 46 (S): H 8.118 8.118 8.330 -0.212 RESID 47 (E): N 121.720 121.720 121.106 0.614 RESID 47 (E): HA 4.066 4.066 4.108 -0.042 RESID 47 (E): CA 58.571 58.571 59.191 -0.620 RESID 47 (E): CB 29.675 29.675 29.284 0.391 RESID 47 (E): H 8.028 8.028 8.015 0.013 RESID 48 (K): N 117.349 117.349 119.188 -1.839 RESID 48 (K): HA 4.263 4.263 4.168 0.095 RESID 48 (K): CA 57.335 57.335 58.290 -0.955 RESID 48 (K): CB 32.549 32.549 32.857 -0.308 RESID 48 (K): H 7.791 7.791 7.494 0.297 RESID 49 (A): N 120.142 120.142 120.735 -0.593 RESID 49 (A): HA 4.405 4.405 4.638 -0.233 RESID 49 (A): CA 52.635 52.635 51.408 1.227 RESID 49 (A): CB 18.796 18.796 18.906 -0.110 RESID 49 (A): H 7.807 7.807 7.773 0.034 RESID 50 (L): N 119.907 119.907 118.920 0.987 RESID 50 (L): HA 4.343 4.343 4.338 0.005 RESID 50 (L): CA 58.666 58.666 59.243 -0.577 RESID 50 (L): CB 40.193 40.193 39.144 1.049 RESID 50 (L): H 7.830 7.830 7.270 0.560 RESID 51 (P): HA 4.301 4.301 4.440 -0.139 RESID 51 (P): CA 65.614 65.614 65.250 0.364 RESID 51 (P): CB 31.216 31.216 31.147 0.069 RESID 52 (V): N 117.297 117.297 116.410 0.887 RESID 52 (V): HA 3.828 3.828 4.034 -0.206 RESID 52 (V): CA 65.316 65.316 64.114 1.202 RESID 52 (V): CB 32.030 32.030 31.950 0.080 RESID 52 (V): H 7.422 7.422 7.303 0.119 RESID 53 (V): N 119.267 119.267 119.621 -0.354 RESID 53 (V): HA 3.714 3.714 4.173 -0.459 RESID 53 (V): CA 66.044 66.044 64.230 1.814 RESID 53 (V): CB 32.077 32.077 32.688 -0.611 RESID 53 (V): H 7.798 7.798 8.042 -0.244 RESID 54 (V): HA 3.714 3.714 4.095 -0.381 RESID 54 (V): CA 66.044 66.044 65.725 0.318 RESID 54 (V): CB 31.952 31.952 30.516 1.436 RESID 54 (V): H 8.360 8.360 8.468 -0.108 RESID 55 (G): N 106.780 106.780 109.201 -2.421 RESID 55 (G): CA 46.577 46.577 47.820 -1.243 RESID 55 (G): H 7.761 7.761 8.001 -0.240 RESID 56 (I): HA 3.943 3.943 3.959 -0.016 RESID 56 (I): CB 38.235 38.235 37.693 0.542 RESID 56 (I): H 8.180 8.180 7.548 0.632 RESID 57 (K): N 120.181 120.181 120.469 -0.288 RESID 57 (K): HA 4.200 4.200 4.143 0.057 RESID 57 (K): CA 57.864 57.864 59.200 -1.336 RESID 57 (K): CB 32.033 32.033 32.492 -0.459 RESID 57 (K): H 8.213 8.213 7.490 0.723 RESID 58 (A): N 121.446 121.446 121.178 0.268 RESID 58 (A): HA 4.262 4.262 4.236 0.026 RESID 58 (A): CA 53.751 53.751 54.451 -0.700 RESID 58 (A): CB 18.539 18.539 18.741 -0.202 RESID 58 (A): H 8.259 8.259 8.542 -0.283 RESID 59 (I): N 116.123 116.123 114.910 1.213 RESID 59 (I): HA 4.144 4.144 4.341 -0.197 RESID 59 (I): CA 62.549 62.549 61.786 0.763 RESID 59 (I): CB 38.403 38.403 38.359 0.044 RESID 59 (I): H 7.711 7.711 7.372 0.339 RESID 60 (G): N 110.484 110.484 106.597 3.887 RESID 60 (G): CA 45.577 45.577 44.642 0.935 RESID 60 (G): H 8.169 8.169 8.081 0.088 N HA C CA CB H RESID 28 (L): -0.422 0.261 ----- -0.899 0.245 0.317 RESID 29 (K): 1.787 0.138 ----- -0.353 ----- -0.233 RESID 30 (K): -1.038 0.060 ----- -0.389 ----- 0.397 RESID 31 (L): 0.658 -0.056 ----- ----- 0.270 -0.354 RESID 32 (G): -0.150 ----- ----- 0.049 ----- -0.095 RESID 33 (K): 0.392 -0.070 ----- 0.387 ----- 0.307 RESID 34 (K): 0.287 0.138 ----- ----- ----- 0.611 RESID 35 (L): 0.295 0.268 ----- ----- -0.124 0.599 RESID 36 (E): ----- 0.082 ----- -0.450 0.957 -0.008 RESID 37 (G): -0.301 ----- ----- -0.258 ----- 0.314 RESID 38 (A): ----- -0.096 ----- 0.414 -0.825 0.622 RESID 39 (G): -0.829 ----- ----- 0.022 ----- -0.414 RESID 40 (K): -2.914 -0.173 ----- ----- ----- 0.153 RESID 41 (R): 0.681 0.101 ----- 0.651 0.743 0.143 RESID 42 (V): ----- 0.049 ----- -0.681 0.089 0.777 RESID 43 (F): ----- 0.311 ----- -0.670 0.563 -0.585 RESID 44 (K): 1.539 0.768 ----- -0.202 ----- 1.136 RESID 45 (A): -0.297 0.143 ----- -0.435 -0.038 1.037 RESID 46 (S): ----- -0.029 ----- -0.301 -0.079 -0.212 RESID 47 (E): 0.614 -0.042 ----- -0.620 0.391 0.013 RESID 48 (K): -1.839 0.095 ----- -0.955 -0.308 0.297 RESID 49 (A): -0.593 -0.233 ----- 1.227 -0.110 0.034 RESID 50 (L): 0.987 0.005 ----- -0.577 1.049 0.560 RESID 51 (P): ----- -0.139 ----- 0.364 0.069 ----- RESID 52 (V): 0.887 -0.206 ----- 1.202 0.080 0.119 RESID 53 (V): -0.354 -0.459 ----- 1.814 -0.611 -0.244 RESID 54 (V): ----- -0.381 ----- 0.318 1.436 -0.108 RESID 55 (G): -2.421 ----- ----- -1.243 ----- -0.240 RESID 56 (I): ----- -0.016 ----- ----- 0.542 0.632 RESID 57 (K): -0.288 0.057 ----- -1.336 -0.459 0.723 RESID 58 (A): 0.268 0.026 ----- -0.700 -0.202 -0.283 RESID 59 (I): 1.213 -0.197 ----- 0.763 0.044 0.339 RESID 60 (G): 3.887 ----- ----- 0.935 ----- 0.088 DATA CS_STAT_INFO N RMS: 1.384 ppm Count: 26 Average Difference: -0.004 +/- 1.411 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 40 Average Difference: -0.082 +/- 0.223 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: 0.769 ppm Count: 29 Average Difference: 0.044 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 0.563 ppm Count: 22 Average Difference: -0.169 +/- 0.550 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 33 Average Difference: -0.206 +/- 0.423 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 107.207 1.518 RESID 27 (G): CA 45.638 45.638 45.564 0.074 RESID 27 (G): H 8.669 8.669 8.371 0.298 RESID 28 (L): N 121.694 121.694 120.933 0.761 RESID 28 (L): HA 4.337 4.337 4.009 0.328 RESID 28 (L): CA 56.827 56.827 57.819 -0.992 RESID 28 (L): CB 42.011 42.011 41.084 0.927 RESID 28 (L): H 8.268 8.268 7.921 0.347 RESID 29 (K): N 119.920 119.920 118.143 1.777 RESID 29 (K): HA 4.159 4.159 4.037 0.122 RESID 29 (K): CA 59.038 59.038 58.687 0.351 RESID 29 (K): H 8.221 8.221 8.457 -0.236 RESID 30 (K): N 119.059 119.059 120.333 -1.274 RESID 30 (K): HA 4.138 4.138 4.096 0.042 RESID 30 (K): CA 58.883 58.883 59.106 -0.223 RESID 30 (K): H 7.987 7.987 7.457 0.530 RESID 31 (L): N 120.964 120.964 120.372 0.592 RESID 31 (L): HA 4.212 4.212 4.296 -0.084 RESID 31 (L): CB 41.829 41.829 41.636 0.193 RESID 31 (L): H 7.929 7.929 8.474 -0.545 RESID 32 (G): N 105.550 105.550 105.701 -0.151 RESID 32 (G): CA 46.955 46.955 46.868 0.087 RESID 32 (G): H 8.431 8.431 8.483 -0.052 RESID 33 (K): N 120.220 120.220 119.952 0.268 RESID 33 (K): HA 4.258 4.258 4.346 -0.088 RESID 33 (K): CA 58.088 58.088 57.456 0.632 RESID 33 (K): H 7.974 7.974 7.682 0.292 RESID 34 (K): N 121.616 121.616 121.710 -0.094 RESID 34 (K): HA 4.213 4.213 4.069 0.144 RESID 34 (K): H 8.123 8.123 7.510 0.613 RESID 35 (L): N 120.254 120.254 119.344 0.910 RESID 35 (L): HA 4.231 4.231 4.048 0.183 RESID 35 (L): CB 41.648 41.648 41.749 -0.101 RESID 35 (L): H 8.464 8.464 7.604 0.860 RESID 36 (E): HA 4.128 4.128 3.977 0.151 RESID 36 (E): CA 59.080 59.080 59.511 -0.431 RESID 36 (E): CB 29.912 29.912 29.081 0.831 RESID 36 (E): H 8.362 8.362 8.134 0.228 RESID 37 (G): N 106.614 106.614 106.483 0.131 RESID 37 (G): CA 46.598 46.598 47.086 -0.488 RESID 37 (G): H 8.223 8.223 8.075 0.148 RESID 38 (A): HA 4.234 4.234 4.198 0.036 RESID 38 (A): CA 54.759 54.759 54.709 0.050 RESID 38 (A): CB 17.768 17.768 18.210 -0.442 RESID 38 (A): H 8.178 8.178 7.448 0.730 RESID 39 (G): N 105.380 105.380 106.734 -1.354 RESID 39 (G): CA 46.654 46.654 47.156 -0.502 RESID 39 (G): H 8.451 8.451 7.971 0.480 RESID 40 (K): N 120.181 120.181 120.225 -0.044 RESID 40 (K): HA 4.227 4.227 3.859 0.368 RESID 40 (K): H 8.057 8.057 7.917 0.140 RESID 41 (R): N 118.876 118.876 119.524 -0.648 RESID 41 (R): HA 4.168 4.168 4.374 -0.206 RESID 41 (R): CA 59.171 59.171 58.029 1.142 RESID 41 (R): CB 29.998 29.998 31.067 -1.069 RESID 41 (R): H 7.890 7.890 7.475 0.415 RESID 42 (V): HA 3.793 3.793 3.665 0.128 RESID 42 (V): CA 65.612 65.612 66.169 -0.557 RESID 42 (V): CB 31.999 31.999 31.244 0.756 RESID 42 (V): H 8.117 8.117 8.768 -0.651 RESID 43 (F): HA 4.352 4.352 4.257 0.095 RESID 43 (F): CA 60.722 60.722 58.822 1.900 RESID 43 (F): CB 38.916 38.916 37.384 1.532 RESID 43 (F): H 8.361 8.361 8.455 -0.094 RESID 44 (K): N 119.689 119.689 119.281 0.408 RESID 44 (K): HA 4.192 4.192 3.493 0.699 RESID 44 (K): CA 58.092 58.092 58.603 -0.511 RESID 44 (K): H 8.369 8.369 8.212 0.157 RESID 45 (A): N 121.950 121.950 121.230 0.720 RESID 45 (A): HA 4.214 4.214 4.131 0.083 RESID 45 (A): CA 54.508 54.508 54.884 -0.376 RESID 45 (A): CB 18.043 18.043 18.181 -0.139 RESID 45 (A): H 8.306 8.306 7.902 0.404 RESID 46 (S): HA 4.308 4.308 4.281 0.027 RESID 46 (S): CA 60.546 60.546 60.783 -0.237 RESID 46 (S): CB 63.181 63.181 63.623 -0.442 RESID 46 (S): H 8.118 8.118 8.259 -0.141 RESID 47 (E): N 121.720 121.720 122.598 -0.878 RESID 47 (E): HA 4.066 4.066 4.015 0.051 RESID 47 (E): CA 58.571 58.571 59.087 -0.515 RESID 47 (E): CB 29.675 29.675 29.356 0.319 RESID 47 (E): H 8.028 8.028 8.006 0.022 RESID 48 (K): N 117.349 117.349 119.801 -2.452 RESID 48 (K): HA 4.263 4.263 4.106 0.157 RESID 48 (K): CA 57.335 57.335 58.290 -0.955 RESID 48 (K): CB 32.549 32.549 32.548 0.001 RESID 48 (K): H 7.791 7.791 7.868 -0.077 RESID 49 (A): N 120.142 120.142 119.670 0.472 RESID 49 (A): HA 4.405 4.405 4.540 -0.135 RESID 49 (A): CA 52.635 52.635 51.394 1.241 RESID 49 (A): CB 18.796 18.796 18.692 0.103 RESID 49 (A): H 7.807 7.807 7.518 0.289 RESID 50 (L): N 119.907 119.907 121.988 -2.081 RESID 50 (L): HA 4.343 4.343 4.114 0.229 RESID 50 (L): CA 58.666 58.666 60.875 -2.209 RESID 50 (L): CB 40.193 40.193 40.268 -0.075 RESID 50 (L): H 7.830 7.830 7.365 0.465 RESID 51 (P): HA 4.301 4.301 4.268 0.033 RESID 51 (P): CA 65.614 65.614 65.772 -0.158 RESID 51 (P): CB 31.216 31.216 31.056 0.160 RESID 52 (V): N 117.297 117.297 115.614 1.683 RESID 52 (V): HA 3.828 3.828 4.012 -0.184 RESID 52 (V): CA 65.316 65.316 64.348 0.968 RESID 52 (V): CB 32.030 32.030 31.946 0.084 RESID 52 (V): H 7.422 7.422 7.662 -0.240 RESID 53 (V): N 119.267 119.267 118.842 0.425 RESID 53 (V): HA 3.714 3.714 4.146 -0.432 RESID 53 (V): CA 66.044 66.044 64.794 1.250 RESID 53 (V): CB 32.077 32.077 33.436 -1.359 RESID 53 (V): H 7.798 7.798 8.172 -0.374 RESID 54 (V): HA 3.714 3.714 3.966 -0.252 RESID 54 (V): CA 66.044 66.044 64.526 1.518 RESID 54 (V): CB 31.952 31.952 30.559 1.393 RESID 54 (V): H 8.360 8.360 8.747 -0.387 RESID 55 (G): N 106.780 106.780 109.501 -2.721 RESID 55 (G): CA 46.577 46.577 47.999 -1.422 RESID 55 (G): H 7.761 7.761 7.911 -0.150 RESID 56 (I): HA 3.943 3.943 3.933 0.010 RESID 56 (I): CB 38.235 38.235 37.798 0.437 RESID 56 (I): H 8.180 8.180 7.447 0.733 RESID 57 (K): N 120.181 120.181 120.433 -0.252 RESID 57 (K): HA 4.200 4.200 4.128 0.072 RESID 57 (K): CA 57.864 57.864 59.104 -1.240 RESID 57 (K): CB 32.033 32.033 32.461 -0.428 RESID 57 (K): H 8.213 8.213 7.479 0.734 RESID 58 (A): N 121.446 121.446 119.648 1.798 RESID 58 (A): HA 4.262 4.262 4.228 0.034 RESID 58 (A): CA 53.751 53.751 54.181 -0.430 RESID 58 (A): CB 18.539 18.539 19.052 -0.513 RESID 58 (A): H 8.259 8.259 8.445 -0.186 RESID 59 (I): N 116.123 116.123 112.443 3.680 RESID 59 (I): HA 4.144 4.144 4.336 -0.192 RESID 59 (I): CA 62.549 62.549 62.325 0.224 RESID 59 (I): CB 38.403 38.403 38.406 -0.003 RESID 59 (I): H 7.711 7.711 7.272 0.439 RESID 60 (G): N 110.484 110.484 106.782 3.702 RESID 60 (G): CA 45.577 45.577 44.562 1.015 RESID 60 (G): H 8.169 8.169 8.183 -0.014 N HA C CA CB H RESID 28 (L): 0.761 0.328 ----- -0.992 0.927 0.347 RESID 29 (K): 1.777 0.122 ----- 0.351 ----- -0.236 RESID 30 (K): -1.274 0.042 ----- -0.223 ----- 0.530 RESID 31 (L): 0.592 -0.084 ----- ----- 0.193 -0.545 RESID 32 (G): -0.151 ----- ----- 0.087 ----- -0.052 RESID 33 (K): 0.268 -0.088 ----- 0.632 ----- 0.292 RESID 34 (K): -0.094 0.144 ----- ----- ----- 0.613 RESID 35 (L): 0.910 0.183 ----- ----- -0.101 0.860 RESID 36 (E): ----- 0.151 ----- -0.431 0.831 0.228 RESID 37 (G): 0.131 ----- ----- -0.488 ----- 0.148 RESID 38 (A): ----- 0.036 ----- 0.050 -0.442 0.730 RESID 39 (G): -1.354 ----- ----- -0.502 ----- 0.480 RESID 40 (K): -0.044 0.368 ----- ----- ----- 0.140 RESID 41 (R): -0.648 -0.206 ----- 1.142 -1.069 0.415 RESID 42 (V): ----- 0.128 ----- -0.557 0.756 -0.651 RESID 43 (F): ----- 0.095 ----- 1.900 1.532 -0.094 RESID 44 (K): 0.408 0.699 ----- -0.511 ----- 0.157 RESID 45 (A): 0.720 0.083 ----- -0.376 -0.139 0.404 RESID 46 (S): ----- 0.027 ----- -0.237 -0.442 -0.141 RESID 47 (E): -0.878 0.051 ----- -0.515 0.319 0.022 RESID 48 (K): -2.452 0.157 ----- -0.955 0.001 -0.077 RESID 49 (A): 0.472 -0.135 ----- 1.241 0.103 0.289 RESID 50 (L): -2.081 0.229 ----- -2.209 -0.075 0.465 RESID 51 (P): ----- 0.033 ----- -0.158 0.160 ----- RESID 52 (V): 1.683 -0.184 ----- 0.968 0.084 -0.240 RESID 53 (V): 0.425 -0.432 ----- 1.250 -1.359 -0.374 RESID 54 (V): ----- -0.252 ----- 1.518 1.393 -0.387 RESID 55 (G): -2.721 ----- ----- -1.422 ----- -0.150 RESID 56 (I): ----- 0.010 ----- ----- 0.437 0.733 RESID 57 (K): -0.252 0.072 ----- -1.240 -0.428 0.734 RESID 58 (A): 1.798 0.034 ----- -0.430 -0.513 -0.186 RESID 59 (I): 3.680 -0.192 ----- 0.224 -0.003 0.439 RESID 60 (G): 3.702 ----- ----- 1.015 ----- -0.014 DATA CS_STAT_INFO N RMS: 1.571 ppm Count: 26 Average Difference: -0.265 +/- 1.580 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 40 Average Difference: -0.123 +/- 0.216 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: 0.932 ppm Count: 29 Average Difference: 0.027 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.696 ppm Count: 22 Average Difference: -0.098 +/- 0.705 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 33 Average Difference: -0.157 +/- 0.391 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 27 (G): N 108.725 108.725 109.850 -1.125 RESID 27 (G): CA 45.638 45.638 45.904 -0.266 RESID 27 (G): H 8.669 8.669 8.440 0.229 RESID 28 (L): N 121.694 121.694 119.760 1.934 RESID 28 (L): HA 4.337 4.337 4.036 0.301 RESID 28 (L): CA 56.827 56.827 57.668 -0.841 RESID 28 (L): CB 42.011 42.011 41.306 0.705 RESID 28 (L): H 8.268 8.268 7.809 0.459 RESID 29 (K): N 119.920 119.920 118.919 1.001 RESID 29 (K): HA 4.159 4.159 4.027 0.132 RESID 29 (K): CA 59.038 59.038 59.209 -0.171 RESID 29 (K): H 8.221 8.221 8.282 -0.061 RESID 30 (K): N 119.059 119.059 120.444 -1.385 RESID 30 (K): HA 4.138 4.138 4.102 0.036 RESID 30 (K): CA 58.883 58.883 59.149 -0.266 RESID 30 (K): H 7.987 7.987 7.372 0.615 RESID 31 (L): N 120.964 120.964 119.954 1.010 RESID 31 (L): HA 4.212 4.212 4.292 -0.080 RESID 31 (L): CB 41.829 41.829 41.935 -0.106 RESID 31 (L): H 7.929 7.929 8.448 -0.519 RESID 32 (G): N 105.550 105.550 106.269 -0.719 RESID 32 (G): CA 46.955 46.955 46.988 -0.033 RESID 32 (G): H 8.431 8.431 8.646 -0.215 RESID 33 (K): N 120.220 120.220 118.713 1.507 RESID 33 (K): HA 4.258 4.258 4.475 -0.217 RESID 33 (K): CA 58.088 58.088 57.406 0.682 RESID 33 (K): H 7.974 7.974 7.541 0.433 RESID 34 (K): N 121.616 121.616 121.597 0.019 RESID 34 (K): HA 4.213 4.213 4.113 0.100 RESID 34 (K): H 8.123 8.123 7.550 0.573 RESID 35 (L): N 120.254 120.254 120.223 0.031 RESID 35 (L): HA 4.231 4.231 4.023 0.208 RESID 35 (L): CB 41.648 41.648 41.717 -0.069 RESID 35 (L): H 8.464 8.464 7.714 0.750 RESID 36 (E): HA 4.128 4.128 4.034 0.094 RESID 36 (E): CA 59.080 59.080 59.437 -0.357 RESID 36 (E): CB 29.912 29.912 28.915 0.997 RESID 36 (E): H 8.362 8.362 8.481 -0.119 RESID 37 (G): N 106.614 106.614 106.968 -0.354 RESID 37 (G): CA 46.598 46.598 47.038 -0.440 RESID 37 (G): H 8.223 8.223 7.715 0.508 RESID 38 (A): HA 4.234 4.234 4.229 0.005 RESID 38 (A): CA 54.759 54.759 54.587 0.172 RESID 38 (A): CB 17.768 17.768 18.401 -0.633 RESID 38 (A): H 8.178 8.178 7.506 0.672 RESID 39 (G): N 105.380 105.380 106.848 -1.468 RESID 39 (G): CA 46.654 46.654 47.074 -0.420 RESID 39 (G): H 8.451 8.451 8.615 -0.164 RESID 40 (K): N 120.181 120.181 122.008 -1.827 RESID 40 (K): HA 4.227 4.227 4.377 -0.150 RESID 40 (K): H 8.057 8.057 8.133 -0.076 RESID 41 (R): N 118.876 118.876 119.019 -0.143 RESID 41 (R): HA 4.168 4.168 4.177 -0.009 RESID 41 (R): CA 59.171 59.171 58.362 0.809 RESID 41 (R): CB 29.998 29.998 30.004 -0.006 RESID 41 (R): H 7.890 7.890 7.897 -0.007 RESID 42 (V): HA 3.793 3.793 3.777 0.016 RESID 42 (V): CA 65.612 65.612 66.190 -0.578 RESID 42 (V): CB 31.999 31.999 31.941 0.058 RESID 42 (V): H 8.117 8.117 7.918 0.199 RESID 43 (F): HA 4.352 4.352 4.078 0.274 RESID 43 (F): CA 60.722 60.722 61.381 -0.659 RESID 43 (F): CB 38.916 38.916 38.280 0.636 RESID 43 (F): H 8.361 8.361 9.046 -0.685 RESID 44 (K): N 119.689 119.689 118.871 0.818 RESID 44 (K): HA 4.192 4.192 3.530 0.662 RESID 44 (K): CA 58.092 58.092 58.266 -0.174 RESID 44 (K): H 8.369 8.369 7.423 0.946 RESID 45 (A): N 121.950 121.950 121.958 -0.008 RESID 45 (A): HA 4.214 4.214 4.113 0.101 RESID 45 (A): CA 54.508 54.508 54.931 -0.423 RESID 45 (A): CB 18.043 18.043 18.098 -0.055 RESID 45 (A): H 8.306 8.306 7.155 1.151 RESID 46 (S): HA 4.308 4.308 4.312 -0.004 RESID 46 (S): CA 60.546 60.546 61.038 -0.492 RESID 46 (S): CB 63.181 63.181 63.119 0.062 RESID 46 (S): H 8.118 8.118 8.350 -0.232 RESID 47 (E): N 121.720 121.720 120.977 0.743 RESID 47 (E): HA 4.066 4.066 4.128 -0.062 RESID 47 (E): CA 58.571 58.571 59.073 -0.502 RESID 47 (E): CB 29.675 29.675 29.298 0.377 RESID 47 (E): H 8.028 8.028 7.824 0.204 RESID 48 (K): N 117.349 117.349 118.117 -0.768 RESID 48 (K): HA 4.263 4.263 4.195 0.068 RESID 48 (K): CA 57.335 57.335 58.271 -0.936 RESID 48 (K): CB 32.549 32.549 32.736 -0.187 RESID 48 (K): H 7.791 7.791 7.498 0.293 RESID 49 (A): N 120.142 120.142 121.208 -1.066 RESID 49 (A): HA 4.405 4.405 4.637 -0.232 RESID 49 (A): CA 52.635 52.635 51.501 1.134 RESID 49 (A): CB 18.796 18.796 18.628 0.168 RESID 49 (A): H 7.807 7.807 7.654 0.153 RESID 50 (L): N 119.907 119.907 118.704 1.203 RESID 50 (L): HA 4.343 4.343 4.337 0.006 RESID 50 (L): CA 58.666 58.666 59.136 -0.470 RESID 50 (L): CB 40.193 40.193 39.134 1.059 RESID 50 (L): H 7.830 7.830 7.202 0.628 RESID 51 (P): HA 4.301 4.301 4.410 -0.109 RESID 51 (P): CA 65.614 65.614 65.290 0.324 RESID 51 (P): CB 31.216 31.216 31.188 0.028 RESID 52 (V): N 117.297 117.297 116.418 0.879 RESID 52 (V): HA 3.828 3.828 4.046 -0.218 RESID 52 (V): CA 65.316 65.316 64.326 0.990 RESID 52 (V): CB 32.030 32.030 32.217 -0.187 RESID 52 (V): H 7.422 7.422 7.284 0.138 RESID 53 (V): N 119.267 119.267 119.427 -0.160 RESID 53 (V): HA 3.714 3.714 4.166 -0.452 RESID 53 (V): CA 66.044 66.044 64.376 1.668 RESID 53 (V): CB 32.077 32.077 32.754 -0.677 RESID 53 (V): H 7.798 7.798 8.085 -0.287 RESID 54 (V): HA 3.714 3.714 4.062 -0.348 RESID 54 (V): CA 66.044 66.044 66.718 -0.674 RESID 54 (V): CB 31.952 31.952 30.991 0.961 RESID 54 (V): H 8.360 8.360 8.570 -0.210 RESID 55 (G): N 106.780 106.780 109.370 -2.590 RESID 55 (G): CA 46.577 46.577 47.843 -1.266 RESID 55 (G): H 7.761 7.761 7.999 -0.238 RESID 56 (I): HA 3.943 3.943 3.943 0.000 RESID 56 (I): CB 38.235 38.235 37.691 0.544 RESID 56 (I): H 8.180 8.180 7.541 0.639 RESID 57 (K): N 120.181 120.181 120.589 -0.408 RESID 57 (K): HA 4.200 4.200 4.192 0.008 RESID 57 (K): CA 57.864 57.864 59.020 -1.156 RESID 57 (K): CB 32.033 32.033 32.578 -0.545 RESID 57 (K): H 8.213 8.213 7.473 0.740 RESID 58 (A): N 121.446 121.446 121.160 0.286 RESID 58 (A): HA 4.262 4.262 4.229 0.033 RESID 58 (A): CA 53.751 53.751 54.464 -0.713 RESID 58 (A): CB 18.539 18.539 18.737 -0.198 RESID 58 (A): H 8.259 8.259 8.525 -0.266 RESID 59 (I): N 116.123 116.123 116.563 -0.440 RESID 59 (I): HA 4.144 4.144 4.360 -0.216 RESID 59 (I): CA 62.549 62.549 62.388 0.161 RESID 59 (I): CB 38.403 38.403 38.287 0.116 RESID 59 (I): H 7.711 7.711 7.572 0.139 RESID 60 (G): N 110.484 110.484 106.754 3.730 RESID 60 (G): CA 45.577 45.577 44.773 0.804 RESID 60 (G): H 8.169 8.169 8.088 0.081 N HA C CA CB H RESID 28 (L): 1.934 0.301 ----- -0.841 0.705 0.459 RESID 29 (K): 1.001 0.132 ----- -0.171 ----- -0.061 RESID 30 (K): -1.385 0.036 ----- -0.266 ----- 0.615 RESID 31 (L): 1.010 -0.080 ----- ----- -0.106 -0.519 RESID 32 (G): -0.719 ----- ----- -0.033 ----- -0.215 RESID 33 (K): 1.507 -0.217 ----- 0.682 ----- 0.433 RESID 34 (K): 0.019 0.100 ----- ----- ----- 0.573 RESID 35 (L): 0.031 0.208 ----- ----- -0.069 0.750 RESID 36 (E): ----- 0.094 ----- -0.357 0.997 -0.119 RESID 37 (G): -0.354 ----- ----- -0.440 ----- 0.508 RESID 38 (A): ----- 0.005 ----- 0.172 -0.633 0.672 RESID 39 (G): -1.468 ----- ----- -0.420 ----- -0.164 RESID 40 (K): -1.827 -0.150 ----- ----- ----- -0.076 RESID 41 (R): -0.143 -0.009 ----- 0.809 -0.006 -0.007 RESID 42 (V): ----- 0.016 ----- -0.578 0.058 0.199 RESID 43 (F): ----- 0.274 ----- -0.659 0.636 -0.685 RESID 44 (K): 0.818 0.662 ----- -0.174 ----- 0.946 RESID 45 (A): -0.008 0.101 ----- -0.423 -0.055 1.151 RESID 46 (S): ----- -0.004 ----- -0.492 0.062 -0.232 RESID 47 (E): 0.743 -0.062 ----- -0.502 0.377 0.204 RESID 48 (K): -0.768 0.068 ----- -0.936 -0.187 0.293 RESID 49 (A): -1.066 -0.232 ----- 1.134 0.168 0.153 RESID 50 (L): 1.203 0.006 ----- -0.470 1.059 0.628 RESID 51 (P): ----- -0.109 ----- 0.324 0.028 ----- RESID 52 (V): 0.879 -0.218 ----- 0.990 -0.187 0.138 RESID 53 (V): -0.160 -0.452 ----- 1.668 -0.677 -0.287 RESID 54 (V): ----- -0.348 ----- -0.674 0.961 -0.210 RESID 55 (G): -2.590 ----- ----- -1.266 ----- -0.238 RESID 56 (I): ----- 0.000 ----- ----- 0.544 0.639 RESID 57 (K): -0.408 0.008 ----- -1.156 -0.545 0.740 RESID 58 (A): 0.286 0.033 ----- -0.713 -0.198 -0.266 RESID 59 (I): -0.440 -0.216 ----- 0.161 0.116 0.139 RESID 60 (G): 3.730 ----- ----- 0.804 ----- 0.081 DATA CS_STAT_INFO N RMS: 1.295 ppm Count: 26 Average Difference: -0.027 +/- 1.321 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 40 Average Difference: -0.086 +/- 0.231 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: 0.715 ppm Count: 29 Average Difference: 0.141 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 0.509 ppm Count: 22 Average Difference: -0.138 +/- 0.502 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 33 Average Difference: -0.196 +/- 0.437 ppm