For BMRB entry 19828: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.259 -0.051 RESID 2 (K): CA 57.604 57.604 56.689 0.915 RESID 2 (K): CB 32.800 32.800 32.230 0.570 RESID 3 (F): N 120.909 120.909 122.502 -1.593 RESID 3 (F): HA 4.416 4.416 4.486 -0.070 RESID 3 (F): CA 60.640 60.640 59.223 1.417 RESID 3 (F): CB 38.442 38.442 39.142 -0.701 RESID 3 (F): H 8.980 8.980 8.370 0.610 RESID 4 (R): N 119.516 119.516 120.696 -1.180 RESID 4 (R): HA 3.864 3.864 3.630 0.234 RESID 4 (R): CA 59.263 59.263 58.381 0.882 RESID 4 (R): CB 29.457 29.457 28.805 0.652 RESID 4 (R): H 8.986 8.986 7.525 1.461 RESID 5 (R): N 119.466 119.466 119.224 0.242 RESID 5 (R): HA 4.125 4.125 3.970 0.155 RESID 5 (R): CA 58.426 58.426 58.461 -0.035 RESID 5 (R): CB 29.266 29.266 29.226 0.040 RESID 5 (R): H 7.997 7.997 7.665 0.332 RESID 6 (Y): N 118.856 118.856 117.574 1.282 RESID 6 (Y): CB 37.706 37.706 38.081 -0.375 RESID 6 (Y): H 7.995 7.995 7.797 0.198 RESID 7 (L): N 117.830 117.830 119.265 -1.435 RESID 7 (L): HA 4.136 4.136 4.293 -0.157 RESID 7 (L): CA 57.261 57.261 57.254 0.007 RESID 7 (L): CB 41.612 41.612 40.881 0.731 RESID 7 (L): H 8.106 8.106 7.424 0.682 RESID 8 (S): N 113.703 113.703 114.597 -0.894 RESID 8 (S): HA 4.191 4.191 4.321 -0.130 RESID 8 (S): CA 61.537 61.537 61.537 -0.000 RESID 8 (S): CB 62.607 62.607 63.854 -1.247 RESID 8 (S): H 8.090 8.090 7.781 0.309 RESID 9 (V): N 120.306 120.306 119.776 0.530 RESID 9 (V): HA 3.719 3.719 3.793 -0.074 RESID 9 (V): CA 65.380 65.380 65.999 -0.619 RESID 9 (V): CB 31.412 31.412 31.383 0.029 RESID 9 (V): H 7.756 7.756 7.720 0.036 RESID 10 (F): N 119.347 119.347 121.476 -2.129 RESID 10 (F): HA 4.214 4.214 4.325 -0.111 RESID 10 (F): CA 60.757 60.757 61.215 -0.458 RESID 10 (F): CB 39.205 39.205 39.067 0.138 RESID 10 (F): H 7.903 7.903 7.889 0.014 RESID 11 (F): N 116.549 116.549 117.944 -1.395 RESID 11 (F): HA 4.351 4.351 4.289 0.062 RESID 11 (F): CA 59.844 59.844 60.816 -0.972 RESID 11 (F): CB 38.992 38.992 39.303 -0.311 RESID 11 (F): H 8.353 8.353 8.093 0.260 RESID 12 (R): N 118.598 118.598 119.315 -0.717 RESID 12 (R): HA 4.125 4.125 4.150 -0.025 RESID 12 (R): CA 57.755 57.755 57.725 0.030 RESID 12 (R): CB 29.799 29.799 29.586 0.213 RESID 12 (R): H 8.054 8.054 7.790 0.264 RESID 13 (K): N 118.191 118.191 118.380 -0.189 RESID 13 (K): HA 4.107 4.107 4.065 0.042 RESID 13 (K): CA 56.948 56.948 58.719 -1.771 RESID 13 (K): CB 32.384 32.384 32.401 -0.017 RESID 13 (K): H 7.985 7.985 8.083 -0.098 RESID 14 (H): N 116.316 116.316 115.493 0.823 RESID 14 (H): HA 4.630 4.630 4.439 0.191 RESID 14 (H): CA 56.438 56.438 57.678 -1.240 RESID 14 (H): CB 30.785 30.785 30.850 -0.065 RESID 14 (H): H 7.824 7.824 7.505 0.319 RESID 15 (I): N 119.074 119.074 120.492 -1.418 RESID 15 (I): HA 4.314 4.314 3.824 0.490 RESID 15 (I): CA 60.556 60.556 64.305 -3.749 RESID 15 (I): CB 37.867 37.867 38.169 -0.302 RESID 15 (I): H 7.857 7.857 8.314 -0.457 N HA C CA CB H RESID 3 (F): -1.593 -0.070 ----- 1.417 -0.701 0.610 RESID 4 (R): -1.180 0.234 ----- 0.882 0.652 1.461 RESID 5 (R): 0.242 0.155 ----- -0.035 0.040 0.332 RESID 6 (Y): 1.282 ----- ----- ----- -0.375 0.198 RESID 7 (L): -1.435 -0.157 ----- 0.007 0.731 0.682 RESID 8 (S): -0.894 -0.130 ----- -0.000 -1.247 0.309 RESID 9 (V): 0.530 -0.074 ----- -0.619 0.029 0.036 RESID 10 (F): -2.129 -0.111 ----- -0.458 0.138 0.014 RESID 11 (F): -1.395 0.062 ----- -0.972 -0.311 0.260 RESID 12 (R): -0.717 -0.025 ----- 0.030 0.213 0.264 RESID 13 (K): -0.189 0.042 ----- -1.771 -0.017 -0.098 RESID 14 (H): 0.823 0.191 ----- -1.240 -0.065 0.319 RESID 15 (I): -1.418 0.490 ----- -3.749 -0.302 -0.457 DATA CS_STAT_INFO N RMS: 1.193 ppm Count: 13 Average Difference: 0.621 +/- 1.060 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 13 Average Difference: -0.043 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 13 Average Difference: 0.430 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 0.516 ppm Count: 14 Average Difference: 0.046 +/- 0.534 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 13 Average Difference: -0.302 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.713 -0.505 RESID 2 (K): CA 57.604 57.604 55.452 2.152 RESID 2 (K): CB 32.800 32.800 33.382 -0.582 RESID 3 (F): N 120.909 120.909 126.649 -5.740 RESID 3 (F): HA 4.416 4.416 4.222 0.194 RESID 3 (F): CA 60.640 60.640 60.212 0.428 RESID 3 (F): CB 38.442 38.442 38.777 -0.335 RESID 3 (F): H 8.980 8.980 9.150 -0.170 RESID 4 (R): N 119.516 119.516 118.866 0.650 RESID 4 (R): HA 3.864 3.864 3.668 0.196 RESID 4 (R): CA 59.263 59.263 58.361 0.902 RESID 4 (R): CB 29.457 29.457 28.710 0.747 RESID 4 (R): H 8.986 8.986 7.582 1.404 RESID 5 (R): N 119.466 119.466 119.570 -0.104 RESID 5 (R): HA 4.125 4.125 4.053 0.072 RESID 5 (R): CA 58.426 58.426 58.457 -0.031 RESID 5 (R): CB 29.266 29.266 29.280 -0.014 RESID 5 (R): H 7.997 7.997 7.874 0.123 RESID 6 (Y): N 118.856 118.856 117.661 1.195 RESID 6 (Y): CB 37.706 37.706 37.478 0.228 RESID 6 (Y): H 7.995 7.995 7.417 0.578 RESID 7 (L): N 117.830 117.830 117.692 0.138 RESID 7 (L): HA 4.136 4.136 4.227 -0.091 RESID 7 (L): CA 57.261 57.261 57.924 -0.663 RESID 7 (L): CB 41.612 41.612 41.943 -0.331 RESID 7 (L): H 8.106 8.106 7.551 0.555 RESID 8 (S): N 113.703 113.703 115.717 -2.014 RESID 8 (S): HA 4.191 4.191 4.505 -0.314 RESID 8 (S): CA 61.537 61.537 61.702 -0.165 RESID 8 (S): CB 62.607 62.607 63.600 -0.993 RESID 8 (S): H 8.090 8.090 7.798 0.292 RESID 9 (V): N 120.306 120.306 118.537 1.769 RESID 9 (V): HA 3.719 3.719 3.831 -0.112 RESID 9 (V): CA 65.380 65.380 65.792 -0.412 RESID 9 (V): CB 31.412 31.412 31.305 0.107 RESID 9 (V): H 7.756 7.756 8.407 -0.651 RESID 10 (F): N 119.347 119.347 120.918 -1.571 RESID 10 (F): HA 4.214 4.214 4.200 0.014 RESID 10 (F): CA 60.757 60.757 60.934 -0.177 RESID 10 (F): CB 39.205 39.205 39.145 0.060 RESID 10 (F): H 7.903 7.903 7.884 0.019 RESID 11 (F): N 116.549 116.549 118.346 -1.797 RESID 11 (F): HA 4.351 4.351 4.208 0.143 RESID 11 (F): CA 59.844 59.844 61.466 -1.622 RESID 11 (F): CB 38.992 38.992 39.360 -0.368 RESID 11 (F): H 8.353 8.353 7.737 0.616 RESID 12 (R): N 118.598 118.598 119.418 -0.820 RESID 12 (R): HA 4.125 4.125 4.194 -0.069 RESID 12 (R): CA 57.755 57.755 57.578 0.177 RESID 12 (R): CB 29.799 29.799 29.607 0.192 RESID 12 (R): H 8.054 8.054 7.915 0.139 RESID 13 (K): N 118.191 118.191 119.323 -1.132 RESID 13 (K): HA 4.107 4.107 4.014 0.093 RESID 13 (K): CA 56.948 56.948 58.707 -1.759 RESID 13 (K): CB 32.384 32.384 32.025 0.359 RESID 13 (K): H 7.985 7.985 8.039 -0.054 RESID 14 (H): N 116.316 116.316 115.210 1.106 RESID 14 (H): HA 4.630 4.630 4.386 0.244 RESID 14 (H): CA 56.438 56.438 57.861 -1.423 RESID 14 (H): CB 30.785 30.785 29.939 0.846 RESID 14 (H): H 7.824 7.824 7.586 0.238 RESID 15 (I): N 119.074 119.074 120.289 -1.215 RESID 15 (I): HA 4.314 4.314 3.889 0.425 RESID 15 (I): CA 60.556 60.556 64.069 -3.513 RESID 15 (I): CB 37.867 37.867 38.154 -0.287 RESID 15 (I): H 7.857 7.857 8.517 -0.660 N HA C CA CB H RESID 3 (F): -5.740 0.194 ----- 0.428 -0.335 -0.170 RESID 4 (R): 0.650 0.196 ----- 0.902 0.747 1.404 RESID 5 (R): -0.104 0.072 ----- -0.031 -0.014 0.123 RESID 6 (Y): 1.195 ----- ----- ----- 0.228 0.578 RESID 7 (L): 0.138 -0.091 ----- -0.663 -0.331 0.555 RESID 8 (S): -2.014 -0.314 ----- -0.165 -0.993 0.292 RESID 9 (V): 1.769 -0.112 ----- -0.412 0.107 -0.651 RESID 10 (F): -1.571 0.014 ----- -0.177 0.060 0.019 RESID 11 (F): -1.797 0.143 ----- -1.622 -0.368 0.616 RESID 12 (R): -0.820 -0.069 ----- 0.177 0.192 0.139 RESID 13 (K): -1.132 0.093 ----- -1.759 0.359 -0.054 RESID 14 (H): 1.106 0.244 ----- -1.423 0.846 0.238 RESID 15 (I): -1.215 0.425 ----- -3.513 -0.287 -0.660 DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 13 Average Difference: 0.733 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 13 Average Difference: -0.022 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 13 Average Difference: 0.470 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 0.483 ppm Count: 14 Average Difference: 0.026 +/- 0.501 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 13 Average Difference: -0.187 +/- 0.548 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.498 -0.290 RESID 2 (K): CA 57.604 57.604 55.828 1.776 RESID 2 (K): CB 32.800 32.800 33.164 -0.364 RESID 3 (F): N 120.909 120.909 119.548 1.361 RESID 3 (F): HA 4.416 4.416 4.500 -0.084 RESID 3 (F): CA 60.640 60.640 59.639 1.001 RESID 3 (F): CB 38.442 38.442 38.924 -0.482 RESID 3 (F): H 8.980 8.980 8.607 0.373 RESID 4 (R): N 119.516 119.516 119.851 -0.335 RESID 4 (R): HA 3.864 3.864 3.666 0.198 RESID 4 (R): CA 59.263 59.263 58.320 0.943 RESID 4 (R): CB 29.457 29.457 28.401 1.056 RESID 4 (R): H 8.986 8.986 7.662 1.324 RESID 5 (R): N 119.466 119.466 119.591 -0.125 RESID 5 (R): HA 4.125 4.125 4.004 0.121 RESID 5 (R): CA 58.426 58.426 58.558 -0.132 RESID 5 (R): CB 29.266 29.266 29.156 0.110 RESID 5 (R): H 7.997 7.997 7.517 0.480 RESID 6 (Y): N 118.856 118.856 117.948 0.908 RESID 6 (Y): CB 37.706 37.706 37.835 -0.129 RESID 6 (Y): H 7.995 7.995 7.576 0.419 RESID 7 (L): N 117.830 117.830 117.969 -0.139 RESID 7 (L): HA 4.136 4.136 4.137 -0.001 RESID 7 (L): CA 57.261 57.261 56.753 0.508 RESID 7 (L): CB 41.612 41.612 40.901 0.711 RESID 7 (L): H 8.106 8.106 7.239 0.867 RESID 8 (S): N 113.703 113.703 114.929 -1.226 RESID 8 (S): HA 4.191 4.191 4.439 -0.248 RESID 8 (S): CA 61.537 61.537 61.270 0.267 RESID 8 (S): CB 62.607 62.607 63.964 -1.357 RESID 8 (S): H 8.090 8.090 7.772 0.318 RESID 9 (V): N 120.306 120.306 119.484 0.822 RESID 9 (V): HA 3.719 3.719 3.800 -0.081 RESID 9 (V): CA 65.380 65.380 66.593 -1.213 RESID 9 (V): CB 31.412 31.412 31.032 0.380 RESID 9 (V): H 7.756 7.756 8.752 -0.996 RESID 10 (F): N 119.347 119.347 119.713 -0.366 RESID 10 (F): HA 4.214 4.214 4.297 -0.083 RESID 10 (F): CA 60.757 60.757 61.038 -0.281 RESID 10 (F): CB 39.205 39.205 38.401 0.804 RESID 10 (F): H 7.903 7.903 8.052 -0.149 RESID 11 (F): N 116.549 116.549 118.642 -2.093 RESID 11 (F): HA 4.351 4.351 4.493 -0.142 RESID 11 (F): CA 59.844 59.844 61.543 -1.699 RESID 11 (F): CB 38.992 38.992 39.394 -0.402 RESID 11 (F): H 8.353 8.353 8.492 -0.139 RESID 12 (R): N 118.598 118.598 119.501 -0.903 RESID 12 (R): HA 4.125 4.125 4.237 -0.112 RESID 12 (R): CA 57.755 57.755 57.534 0.221 RESID 12 (R): CB 29.799 29.799 29.701 0.098 RESID 12 (R): H 8.054 8.054 8.062 -0.008 RESID 13 (K): N 118.191 118.191 118.921 -0.730 RESID 13 (K): HA 4.107 4.107 4.056 0.051 RESID 13 (K): CA 56.948 56.948 58.839 -1.891 RESID 13 (K): CB 32.384 32.384 32.254 0.130 RESID 13 (K): H 7.985 7.985 8.218 -0.233 RESID 14 (H): N 116.316 116.316 115.809 0.507 RESID 14 (H): HA 4.630 4.630 4.449 0.181 RESID 14 (H): CA 56.438 56.438 57.950 -1.512 RESID 14 (H): CB 30.785 30.785 30.460 0.325 RESID 14 (H): H 7.824 7.824 7.763 0.061 RESID 15 (I): N 119.074 119.074 120.483 -1.409 RESID 15 (I): HA 4.314 4.314 3.889 0.425 RESID 15 (I): CA 60.556 60.556 64.013 -3.458 RESID 15 (I): CB 37.867 37.867 38.185 -0.318 RESID 15 (I): H 7.857 7.857 8.378 -0.521 N HA C CA CB H RESID 3 (F): 1.361 -0.084 ----- 1.001 -0.482 0.373 RESID 4 (R): -0.335 0.198 ----- 0.943 1.056 1.324 RESID 5 (R): -0.125 0.121 ----- -0.132 0.110 0.480 RESID 6 (Y): 0.908 ----- ----- ----- -0.129 0.419 RESID 7 (L): -0.139 -0.001 ----- 0.508 0.711 0.867 RESID 8 (S): -1.226 -0.248 ----- 0.267 -1.357 0.318 RESID 9 (V): 0.822 -0.081 ----- -1.213 0.380 -0.996 RESID 10 (F): -0.366 -0.083 ----- -0.281 0.804 -0.149 RESID 11 (F): -2.093 -0.142 ----- -1.699 -0.402 -0.139 RESID 12 (R): -0.903 -0.112 ----- 0.221 0.098 -0.008 RESID 13 (K): -0.730 0.051 ----- -1.891 0.130 -0.233 RESID 14 (H): 0.507 0.181 ----- -1.512 0.325 0.061 RESID 15 (I): -1.409 0.425 ----- -3.458 -0.318 -0.521 DATA CS_STAT_INFO N RMS: 1.004 ppm Count: 13 Average Difference: 0.287 +/- 1.002 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 13 Average Difference: 0.005 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 13 Average Difference: 0.421 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 0.600 ppm Count: 14 Average Difference: -0.040 +/- 0.621 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 13 Average Difference: -0.138 +/- 0.596 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.582 -0.374 RESID 2 (K): CA 57.604 57.604 55.765 1.839 RESID 2 (K): CB 32.800 32.800 32.502 0.298 RESID 3 (F): N 120.909 120.909 122.329 -1.420 RESID 3 (F): HA 4.416 4.416 4.478 -0.062 RESID 3 (F): CA 60.640 60.640 59.210 1.430 RESID 3 (F): CB 38.442 38.442 39.424 -0.982 RESID 3 (F): H 8.980 8.980 8.727 0.253 RESID 4 (R): N 119.516 119.516 119.900 -0.384 RESID 4 (R): HA 3.864 3.864 3.624 0.240 RESID 4 (R): CA 59.263 59.263 58.271 0.992 RESID 4 (R): CB 29.457 29.457 29.030 0.426 RESID 4 (R): H 8.986 8.986 7.502 1.484 RESID 5 (R): N 119.466 119.466 119.255 0.211 RESID 5 (R): HA 4.125 4.125 4.010 0.115 RESID 5 (R): CA 58.426 58.426 58.512 -0.086 RESID 5 (R): CB 29.266 29.266 29.102 0.164 RESID 5 (R): H 7.997 7.997 7.576 0.421 RESID 6 (Y): N 118.856 118.856 118.336 0.520 RESID 6 (Y): CB 37.706 37.706 37.661 0.045 RESID 6 (Y): H 7.995 7.995 7.365 0.630 RESID 7 (L): N 117.830 117.830 117.263 0.567 RESID 7 (L): HA 4.136 4.136 4.397 -0.261 RESID 7 (L): CA 57.261 57.261 57.050 0.211 RESID 7 (L): CB 41.612 41.612 40.828 0.784 RESID 7 (L): H 8.106 8.106 7.425 0.681 RESID 8 (S): N 113.703 113.703 115.014 -1.311 RESID 8 (S): HA 4.191 4.191 4.336 -0.145 RESID 8 (S): CA 61.537 61.537 61.091 0.446 RESID 8 (S): CB 62.607 62.607 63.523 -0.916 RESID 8 (S): H 8.090 8.090 7.563 0.527 RESID 9 (V): N 120.306 120.306 119.214 1.092 RESID 9 (V): HA 3.719 3.719 3.800 -0.081 RESID 9 (V): CA 65.380 65.380 66.181 -0.801 RESID 9 (V): CB 31.412 31.412 31.382 0.030 RESID 9 (V): H 7.756 7.756 8.674 -0.918 RESID 10 (F): N 119.347 119.347 121.262 -1.915 RESID 10 (F): HA 4.214 4.214 4.317 -0.103 RESID 10 (F): CA 60.757 60.757 61.227 -0.470 RESID 10 (F): CB 39.205 39.205 39.428 -0.223 RESID 10 (F): H 7.903 7.903 7.896 0.007 RESID 11 (F): N 116.549 116.549 118.696 -2.147 RESID 11 (F): HA 4.351 4.351 4.220 0.131 RESID 11 (F): CA 59.844 59.844 60.324 -0.480 RESID 11 (F): CB 38.992 38.992 39.193 -0.201 RESID 11 (F): H 8.353 8.353 7.855 0.498 RESID 12 (R): N 118.598 118.598 119.284 -0.686 RESID 12 (R): HA 4.125 4.125 4.149 -0.024 RESID 12 (R): CA 57.755 57.755 57.867 -0.112 RESID 12 (R): CB 29.799 29.799 29.660 0.139 RESID 12 (R): H 8.054 8.054 8.125 -0.071 RESID 13 (K): N 118.191 118.191 118.536 -0.345 RESID 13 (K): HA 4.107 4.107 3.965 0.142 RESID 13 (K): CA 56.948 56.948 58.511 -1.563 RESID 13 (K): CB 32.384 32.384 31.945 0.439 RESID 13 (K): H 7.985 7.985 7.775 0.210 RESID 14 (H): N 116.316 116.316 115.493 0.823 RESID 14 (H): HA 4.630 4.630 4.419 0.211 RESID 14 (H): CA 56.438 56.438 57.484 -1.046 RESID 14 (H): CB 30.785 30.785 30.191 0.594 RESID 14 (H): H 7.824 7.824 7.375 0.449 RESID 15 (I): N 119.074 119.074 120.582 -1.508 RESID 15 (I): HA 4.314 4.314 3.833 0.481 RESID 15 (I): CA 60.556 60.556 64.224 -3.668 RESID 15 (I): CB 37.867 37.867 38.071 -0.204 RESID 15 (I): H 7.857 7.857 8.295 -0.438 N HA C CA CB H RESID 3 (F): -1.420 -0.062 ----- 1.430 -0.982 0.253 RESID 4 (R): -0.384 0.240 ----- 0.992 0.426 1.484 RESID 5 (R): 0.211 0.115 ----- -0.086 0.164 0.421 RESID 6 (Y): 0.520 ----- ----- ----- 0.045 0.630 RESID 7 (L): 0.567 -0.261 ----- 0.211 0.784 0.681 RESID 8 (S): -1.311 -0.145 ----- 0.446 -0.916 0.527 RESID 9 (V): 1.092 -0.081 ----- -0.801 0.030 -0.918 RESID 10 (F): -1.915 -0.103 ----- -0.470 -0.223 0.007 RESID 11 (F): -2.147 0.131 ----- -0.480 -0.201 0.498 RESID 12 (R): -0.686 -0.024 ----- -0.112 0.139 -0.071 RESID 13 (K): -0.345 0.142 ----- -1.563 0.439 0.210 RESID 14 (H): 0.823 0.211 ----- -1.046 0.594 0.449 RESID 15 (I): -1.508 0.481 ----- -3.668 -0.204 -0.438 DATA CS_STAT_INFO N RMS: 1.161 ppm Count: 13 Average Difference: 0.500 +/- 1.091 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 13 Average Difference: -0.021 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 13 Average Difference: 0.254 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 0.494 ppm Count: 14 Average Difference: -0.028 +/- 0.512 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 13 Average Difference: -0.287 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.624 -0.416 RESID 2 (K): CA 57.604 57.604 54.633 2.971 RESID 2 (K): CB 32.800 32.800 34.455 -1.655 RESID 3 (F): N 120.909 120.909 121.204 -0.295 RESID 3 (F): HA 4.416 4.416 4.427 -0.011 RESID 3 (F): CA 60.640 60.640 60.173 0.467 RESID 3 (F): CB 38.442 38.442 38.645 -0.203 RESID 3 (F): H 8.980 8.980 8.902 0.078 RESID 4 (R): N 119.516 119.516 119.339 0.177 RESID 4 (R): HA 3.864 3.864 3.524 0.340 RESID 4 (R): CA 59.263 59.263 59.075 0.188 RESID 4 (R): CB 29.457 29.457 29.103 0.354 RESID 4 (R): H 8.986 8.986 7.684 1.302 RESID 5 (R): N 119.466 119.466 119.488 -0.022 RESID 5 (R): HA 4.125 4.125 4.061 0.064 RESID 5 (R): CA 58.426 58.426 58.375 0.051 RESID 5 (R): CB 29.266 29.266 29.811 -0.545 RESID 5 (R): H 7.997 7.997 7.382 0.615 RESID 6 (Y): N 118.856 118.856 118.431 0.425 RESID 6 (Y): CB 37.706 37.706 37.846 -0.140 RESID 6 (Y): H 7.995 7.995 7.400 0.595 RESID 7 (L): N 117.830 117.830 117.934 -0.104 RESID 7 (L): HA 4.136 4.136 4.009 0.127 RESID 7 (L): CA 57.261 57.261 56.890 0.371 RESID 7 (L): CB 41.612 41.612 41.825 -0.213 RESID 7 (L): H 8.106 8.106 7.776 0.330 RESID 8 (S): N 113.703 113.703 115.002 -1.299 RESID 8 (S): HA 4.191 4.191 4.336 -0.145 RESID 8 (S): CA 61.537 61.537 61.239 0.298 RESID 8 (S): CB 62.607 62.607 64.004 -1.397 RESID 8 (S): H 8.090 8.090 7.469 0.621 RESID 9 (V): N 120.306 120.306 118.893 1.413 RESID 9 (V): HA 3.719 3.719 3.785 -0.066 RESID 9 (V): CA 65.380 65.380 66.165 -0.785 RESID 9 (V): CB 31.412 31.412 31.517 -0.105 RESID 9 (V): H 7.756 7.756 8.438 -0.682 RESID 10 (F): N 119.347 119.347 118.994 0.353 RESID 10 (F): HA 4.214 4.214 4.321 -0.107 RESID 10 (F): CA 60.757 60.757 60.703 0.054 RESID 10 (F): CB 39.205 39.205 38.799 0.406 RESID 10 (F): H 7.903 7.903 7.975 -0.072 RESID 11 (F): N 116.549 116.549 118.737 -2.188 RESID 11 (F): HA 4.351 4.351 4.390 -0.039 RESID 11 (F): CA 59.844 59.844 61.166 -1.322 RESID 11 (F): CB 38.992 38.992 39.264 -0.272 RESID 11 (F): H 8.353 8.353 8.559 -0.206 RESID 12 (R): N 118.598 118.598 119.302 -0.704 RESID 12 (R): HA 4.125 4.125 4.207 -0.082 RESID 12 (R): CA 57.755 57.755 57.663 0.092 RESID 12 (R): CB 29.799 29.799 29.665 0.134 RESID 12 (R): H 8.054 8.054 8.152 -0.098 RESID 13 (K): N 118.191 118.191 119.140 -0.949 RESID 13 (K): HA 4.107 4.107 4.065 0.042 RESID 13 (K): CA 56.948 56.948 58.674 -1.726 RESID 13 (K): CB 32.384 32.384 32.210 0.174 RESID 13 (K): H 7.985 7.985 8.006 -0.021 RESID 14 (H): N 116.316 116.316 115.920 0.396 RESID 14 (H): HA 4.630 4.630 4.431 0.199 RESID 14 (H): CA 56.438 56.438 58.010 -1.572 RESID 14 (H): CB 30.785 30.785 30.444 0.341 RESID 14 (H): H 7.824 7.824 7.739 0.085 RESID 15 (I): N 119.074 119.074 120.248 -1.174 RESID 15 (I): HA 4.314 4.314 3.895 0.419 RESID 15 (I): CA 60.556 60.556 64.131 -3.575 RESID 15 (I): CB 37.867 37.867 38.262 -0.395 RESID 15 (I): H 7.857 7.857 8.440 -0.583 N HA C CA CB H RESID 3 (F): -0.295 -0.011 ----- 0.467 -0.203 0.078 RESID 4 (R): 0.177 0.340 ----- 0.188 0.354 1.302 RESID 5 (R): -0.022 0.064 ----- 0.051 -0.545 0.615 RESID 6 (Y): 0.425 ----- ----- ----- -0.140 0.595 RESID 7 (L): -0.104 0.127 ----- 0.371 -0.213 0.330 RESID 8 (S): -1.299 -0.145 ----- 0.298 -1.397 0.621 RESID 9 (V): 1.413 -0.066 ----- -0.785 -0.105 -0.682 RESID 10 (F): 0.353 -0.107 ----- 0.054 0.406 -0.072 RESID 11 (F): -2.188 -0.039 ----- -1.322 -0.272 -0.206 RESID 12 (R): -0.704 -0.082 ----- 0.092 0.134 -0.098 RESID 13 (K): -0.949 0.042 ----- -1.726 0.174 -0.021 RESID 14 (H): 0.396 0.199 ----- -1.572 0.341 0.085 RESID 15 (I): -1.174 0.419 ----- -3.575 -0.395 -0.583 DATA CS_STAT_INFO N RMS: 0.954 ppm Count: 13 Average Difference: 0.305 +/- 0.941 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 13 Average Difference: -0.025 +/- 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: 1.517 ppm Count: 13 Average Difference: 0.345 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 0.643 ppm Count: 14 Average Difference: 0.251 +/- 0.614 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 13 Average Difference: -0.151 +/- 0.540 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.582 -0.374 RESID 2 (K): CA 57.604 57.604 55.726 1.878 RESID 2 (K): CB 32.800 32.800 31.975 0.825 RESID 3 (F): N 120.909 120.909 119.576 1.333 RESID 3 (F): HA 4.416 4.416 4.703 -0.287 RESID 3 (F): CA 60.640 60.640 59.625 1.015 RESID 3 (F): CB 38.442 38.442 39.326 -0.884 RESID 3 (F): H 8.980 8.980 8.442 0.538 RESID 4 (R): N 119.516 119.516 119.395 0.121 RESID 4 (R): HA 3.864 3.864 3.701 0.163 RESID 4 (R): CA 59.263 59.263 58.049 1.214 RESID 4 (R): CB 29.457 29.457 29.035 0.423 RESID 4 (R): H 8.986 8.986 7.669 1.317 RESID 5 (R): N 119.466 119.466 119.927 -0.461 RESID 5 (R): HA 4.125 4.125 4.076 0.049 RESID 5 (R): CA 58.426 58.426 58.315 0.111 RESID 5 (R): CB 29.266 29.266 29.306 -0.040 RESID 5 (R): H 7.997 7.997 7.295 0.702 RESID 6 (Y): N 118.856 118.856 118.484 0.372 RESID 6 (Y): CB 37.706 37.706 37.908 -0.202 RESID 6 (Y): H 7.995 7.995 7.429 0.566 RESID 7 (L): N 117.830 117.830 117.772 0.058 RESID 7 (L): HA 4.136 4.136 4.229 -0.093 RESID 7 (L): CA 57.261 57.261 57.090 0.171 RESID 7 (L): CB 41.612 41.612 41.645 -0.033 RESID 7 (L): H 8.106 8.106 7.597 0.509 RESID 8 (S): N 113.703 113.703 114.877 -1.174 RESID 8 (S): HA 4.191 4.191 4.333 -0.142 RESID 8 (S): CA 61.537 61.537 61.143 0.394 RESID 8 (S): CB 62.607 62.607 63.627 -1.020 RESID 8 (S): H 8.090 8.090 7.693 0.397 RESID 9 (V): N 120.306 120.306 120.053 0.253 RESID 9 (V): HA 3.719 3.719 3.882 -0.163 RESID 9 (V): CA 65.380 65.380 65.103 0.277 RESID 9 (V): CB 31.412 31.412 30.818 0.594 RESID 9 (V): H 7.756 7.756 8.404 -0.648 RESID 10 (F): N 119.347 119.347 120.886 -1.539 RESID 10 (F): HA 4.214 4.214 4.258 -0.044 RESID 10 (F): CA 60.757 60.757 61.112 -0.355 RESID 10 (F): CB 39.205 39.205 38.920 0.285 RESID 10 (F): H 7.903 7.903 7.834 0.069 RESID 11 (F): N 116.549 116.549 118.157 -1.608 RESID 11 (F): HA 4.351 4.351 4.258 0.093 RESID 11 (F): CA 59.844 59.844 60.802 -0.958 RESID 11 (F): CB 38.992 38.992 39.259 -0.267 RESID 11 (F): H 8.353 8.353 7.784 0.569 RESID 12 (R): N 118.598 118.598 119.363 -0.765 RESID 12 (R): HA 4.125 4.125 4.182 -0.057 RESID 12 (R): CA 57.755 57.755 57.594 0.161 RESID 12 (R): CB 29.799 29.799 29.650 0.149 RESID 12 (R): H 8.054 8.054 7.770 0.284 RESID 13 (K): N 118.191 118.191 119.423 -1.232 RESID 13 (K): HA 4.107 4.107 4.168 -0.061 RESID 13 (K): CA 56.948 56.948 58.913 -1.965 RESID 13 (K): CB 32.384 32.384 32.451 -0.067 RESID 13 (K): H 7.985 7.985 8.152 -0.167 RESID 14 (H): N 116.316 116.316 115.398 0.918 RESID 14 (H): HA 4.630 4.630 4.366 0.264 RESID 14 (H): CA 56.438 56.438 57.490 -1.052 RESID 14 (H): CB 30.785 30.785 30.400 0.385 RESID 14 (H): H 7.824 7.824 7.790 0.034 RESID 15 (I): N 119.074 119.074 120.286 -1.212 RESID 15 (I): HA 4.314 4.314 3.835 0.479 RESID 15 (I): CA 60.556 60.556 64.105 -3.549 RESID 15 (I): CB 37.867 37.867 38.274 -0.407 RESID 15 (I): H 7.857 7.857 8.275 -0.418 N HA C CA CB H RESID 3 (F): 1.333 -0.287 ----- 1.015 -0.884 0.538 RESID 4 (R): 0.121 0.163 ----- 1.214 0.423 1.317 RESID 5 (R): -0.461 0.049 ----- 0.111 -0.040 0.702 RESID 6 (Y): 0.372 ----- ----- ----- -0.202 0.566 RESID 7 (L): 0.058 -0.093 ----- 0.171 -0.033 0.509 RESID 8 (S): -1.174 -0.142 ----- 0.394 -1.020 0.397 RESID 9 (V): 0.253 -0.163 ----- 0.277 0.594 -0.648 RESID 10 (F): -1.539 -0.044 ----- -0.355 0.285 0.069 RESID 11 (F): -1.608 0.093 ----- -0.958 -0.267 0.569 RESID 12 (R): -0.765 -0.057 ----- 0.161 0.149 0.284 RESID 13 (K): -1.232 -0.061 ----- -1.965 -0.067 -0.167 RESID 14 (H): 0.918 0.264 ----- -1.052 0.385 0.034 RESID 15 (I): -1.212 0.479 ----- -3.549 -0.407 -0.418 DATA CS_STAT_INFO N RMS: 0.998 ppm Count: 13 Average Difference: 0.380 +/- 0.961 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 13 Average Difference: 0.013 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 13 Average Difference: 0.204 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 0.505 ppm Count: 14 Average Difference: 0.019 +/- 0.524 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 13 Average Difference: -0.289 +/- 0.517 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.573 -0.365 RESID 2 (K): CA 57.604 57.604 55.668 1.936 RESID 2 (K): CB 32.800 32.800 32.418 0.382 RESID 3 (F): N 120.909 120.909 121.769 -0.860 RESID 3 (F): HA 4.416 4.416 4.559 -0.143 RESID 3 (F): CA 60.640 60.640 59.164 1.476 RESID 3 (F): CB 38.442 38.442 39.258 -0.816 RESID 3 (F): H 8.980 8.980 8.403 0.577 RESID 4 (R): N 119.516 119.516 120.141 -0.625 RESID 4 (R): HA 3.864 3.864 3.665 0.199 RESID 4 (R): CA 59.263 59.263 58.826 0.437 RESID 4 (R): CB 29.457 29.457 29.390 0.067 RESID 4 (R): H 8.986 8.986 7.484 1.502 RESID 5 (R): N 119.466 119.466 119.280 0.186 RESID 5 (R): HA 4.125 4.125 3.936 0.189 RESID 5 (R): CA 58.426 58.426 59.283 -0.857 RESID 5 (R): CB 29.266 29.266 29.115 0.151 RESID 5 (R): H 7.997 7.997 7.487 0.510 RESID 6 (Y): N 118.856 118.856 118.039 0.817 RESID 6 (Y): CB 37.706 37.706 37.627 0.079 RESID 6 (Y): H 7.995 7.995 7.429 0.566 RESID 7 (L): N 117.830 117.830 118.661 -0.831 RESID 7 (L): HA 4.136 4.136 4.318 -0.182 RESID 7 (L): CA 57.261 57.261 57.321 -0.060 RESID 7 (L): CB 41.612 41.612 41.080 0.533 RESID 7 (L): H 8.106 8.106 7.505 0.601 RESID 8 (S): N 113.703 113.703 115.537 -1.834 RESID 8 (S): HA 4.191 4.191 4.325 -0.134 RESID 8 (S): CA 61.537 61.537 61.486 0.051 RESID 8 (S): CB 62.607 62.607 63.713 -1.106 RESID 8 (S): H 8.090 8.090 8.044 0.046 RESID 9 (V): N 120.306 120.306 120.385 -0.079 RESID 9 (V): HA 3.719 3.719 3.760 -0.041 RESID 9 (V): CA 65.380 65.380 65.550 -0.170 RESID 9 (V): CB 31.412 31.412 30.966 0.446 RESID 9 (V): H 7.756 7.756 8.692 -0.936 RESID 10 (F): N 119.347 119.347 121.393 -2.046 RESID 10 (F): HA 4.214 4.214 4.284 -0.070 RESID 10 (F): CA 60.757 60.757 61.084 -0.327 RESID 10 (F): CB 39.205 39.205 39.041 0.164 RESID 10 (F): H 7.903 7.903 7.754 0.149 RESID 11 (F): N 116.549 116.549 118.181 -1.632 RESID 11 (F): HA 4.351 4.351 4.246 0.105 RESID 11 (F): CA 59.844 59.844 61.184 -1.341 RESID 11 (F): CB 38.992 38.992 39.113 -0.121 RESID 11 (F): H 8.353 8.353 8.481 -0.128 RESID 12 (R): N 118.598 118.598 119.344 -0.746 RESID 12 (R): HA 4.125 4.125 4.193 -0.068 RESID 12 (R): CA 57.755 57.755 57.354 0.401 RESID 12 (R): CB 29.799 29.799 29.612 0.187 RESID 12 (R): H 8.054 8.054 7.709 0.345 RESID 13 (K): N 118.191 118.191 118.974 -0.783 RESID 13 (K): HA 4.107 4.107 4.050 0.057 RESID 13 (K): CA 56.948 56.948 58.884 -1.936 RESID 13 (K): CB 32.384 32.384 32.303 0.081 RESID 13 (K): H 7.985 7.985 8.242 -0.257 RESID 14 (H): N 116.316 116.316 115.369 0.947 RESID 14 (H): HA 4.630 4.630 4.387 0.243 RESID 14 (H): CA 56.438 56.438 57.807 -1.369 RESID 14 (H): CB 30.785 30.785 29.988 0.797 RESID 14 (H): H 7.824 7.824 7.594 0.230 RESID 15 (I): N 119.074 119.074 120.451 -1.377 RESID 15 (I): HA 4.314 4.314 3.845 0.469 RESID 15 (I): CA 60.556 60.556 64.197 -3.641 RESID 15 (I): CB 37.867 37.867 38.211 -0.343 RESID 15 (I): H 7.857 7.857 8.272 -0.415 N HA C CA CB H RESID 3 (F): -0.860 -0.143 ----- 1.476 -0.816 0.577 RESID 4 (R): -0.625 0.199 ----- 0.437 0.067 1.502 RESID 5 (R): 0.186 0.189 ----- -0.857 0.151 0.510 RESID 6 (Y): 0.817 ----- ----- ----- 0.079 0.566 RESID 7 (L): -0.831 -0.182 ----- -0.060 0.533 0.601 RESID 8 (S): -1.834 -0.134 ----- 0.051 -1.106 0.046 RESID 9 (V): -0.079 -0.041 ----- -0.170 0.446 -0.936 RESID 10 (F): -2.046 -0.070 ----- -0.327 0.164 0.149 RESID 11 (F): -1.632 0.105 ----- -1.341 -0.121 -0.128 RESID 12 (R): -0.746 -0.068 ----- 0.401 0.187 0.345 RESID 13 (K): -0.783 0.057 ----- -1.936 0.081 -0.257 RESID 14 (H): 0.947 0.243 ----- -1.369 0.797 0.230 RESID 15 (I): -1.377 0.469 ----- -3.641 -0.343 -0.415 DATA CS_STAT_INFO N RMS: 1.134 ppm Count: 13 Average Difference: 0.682 +/- 0.943 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 13 Average Difference: -0.020 +/- 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: 1.463 ppm Count: 13 Average Difference: 0.415 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 0.492 ppm Count: 14 Average Difference: -0.036 +/- 0.509 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 13 Average Difference: -0.215 +/- 0.596 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.448 -0.240 RESID 2 (K): CA 57.604 57.604 55.117 2.487 RESID 2 (K): CB 32.800 32.800 32.361 0.439 RESID 3 (F): N 120.909 120.909 117.733 3.176 RESID 3 (F): HA 4.416 4.416 4.563 -0.147 RESID 3 (F): CA 60.640 60.640 59.043 1.597 RESID 3 (F): CB 38.442 38.442 38.738 -0.296 RESID 3 (F): H 8.980 8.980 8.136 0.844 RESID 4 (R): N 119.516 119.516 120.166 -0.650 RESID 4 (R): HA 3.864 3.864 3.635 0.229 RESID 4 (R): CA 59.263 59.263 59.102 0.161 RESID 4 (R): CB 29.457 29.457 29.186 0.271 RESID 4 (R): H 8.986 8.986 7.486 1.500 RESID 5 (R): N 119.466 119.466 119.857 -0.391 RESID 5 (R): HA 4.125 4.125 4.034 0.091 RESID 5 (R): CA 58.426 58.426 58.542 -0.116 RESID 5 (R): CB 29.266 29.266 29.281 -0.015 RESID 5 (R): H 7.997 7.997 7.416 0.581 RESID 6 (Y): N 118.856 118.856 117.325 1.531 RESID 6 (Y): CB 37.706 37.706 37.881 -0.175 RESID 6 (Y): H 7.995 7.995 7.672 0.323 RESID 7 (L): N 117.830 117.830 117.956 -0.126 RESID 7 (L): HA 4.136 4.136 4.131 0.005 RESID 7 (L): CA 57.261 57.261 56.873 0.388 RESID 7 (L): CB 41.612 41.612 41.772 -0.160 RESID 7 (L): H 8.106 8.106 7.284 0.822 RESID 8 (S): N 113.703 113.703 114.951 -1.248 RESID 8 (S): HA 4.191 4.191 4.359 -0.168 RESID 8 (S): CA 61.537 61.537 61.152 0.385 RESID 8 (S): CB 62.607 62.607 64.066 -1.459 RESID 8 (S): H 8.090 8.090 7.933 0.157 RESID 9 (V): N 120.306 120.306 119.020 1.286 RESID 9 (V): HA 3.719 3.719 3.801 -0.082 RESID 9 (V): CA 65.380 65.380 66.155 -0.775 RESID 9 (V): CB 31.412 31.412 31.103 0.309 RESID 9 (V): H 7.756 7.756 8.633 -0.877 RESID 10 (F): N 119.347 119.347 119.199 0.148 RESID 10 (F): HA 4.214 4.214 4.345 -0.131 RESID 10 (F): CA 60.757 60.757 61.152 -0.395 RESID 10 (F): CB 39.205 39.205 38.385 0.820 RESID 10 (F): H 7.903 7.903 7.944 -0.041 RESID 11 (F): N 116.549 116.549 118.626 -2.077 RESID 11 (F): HA 4.351 4.351 4.480 -0.129 RESID 11 (F): CA 59.844 59.844 61.308 -1.464 RESID 11 (F): CB 38.992 38.992 39.330 -0.337 RESID 11 (F): H 8.353 8.353 8.457 -0.104 RESID 12 (R): N 118.598 118.598 119.436 -0.838 RESID 12 (R): HA 4.125 4.125 4.247 -0.122 RESID 12 (R): CA 57.755 57.755 57.536 0.219 RESID 12 (R): CB 29.799 29.799 29.755 0.044 RESID 12 (R): H 8.054 8.054 8.114 -0.060 RESID 13 (K): N 118.191 118.191 119.610 -1.419 RESID 13 (K): HA 4.107 4.107 4.095 0.012 RESID 13 (K): CA 56.948 56.948 58.770 -1.822 RESID 13 (K): CB 32.384 32.384 32.206 0.178 RESID 13 (K): H 7.985 7.985 8.273 -0.288 RESID 14 (H): N 116.316 116.316 115.383 0.933 RESID 14 (H): HA 4.630 4.630 4.422 0.208 RESID 14 (H): CA 56.438 56.438 57.835 -1.397 RESID 14 (H): CB 30.785 30.785 30.251 0.534 RESID 14 (H): H 7.824 7.824 7.814 0.010 RESID 15 (I): N 119.074 119.074 120.653 -1.579 RESID 15 (I): HA 4.314 4.314 3.874 0.440 RESID 15 (I): CA 60.556 60.556 64.076 -3.519 RESID 15 (I): CB 37.867 37.867 38.231 -0.364 RESID 15 (I): H 7.857 7.857 8.314 -0.457 N HA C CA CB H RESID 3 (F): 3.176 -0.147 ----- 1.597 -0.296 0.844 RESID 4 (R): -0.650 0.229 ----- 0.161 0.271 1.500 RESID 5 (R): -0.391 0.091 ----- -0.116 -0.015 0.581 RESID 6 (Y): 1.531 ----- ----- ----- -0.175 0.323 RESID 7 (L): -0.126 0.005 ----- 0.388 -0.160 0.822 RESID 8 (S): -1.248 -0.168 ----- 0.385 -1.459 0.157 RESID 9 (V): 1.286 -0.082 ----- -0.775 0.309 -0.877 RESID 10 (F): 0.148 -0.131 ----- -0.395 0.820 -0.041 RESID 11 (F): -2.077 -0.129 ----- -1.464 -0.337 -0.104 RESID 12 (R): -0.838 -0.122 ----- 0.219 0.044 -0.060 RESID 13 (K): -1.419 0.012 ----- -1.822 0.178 -0.288 RESID 14 (H): 0.933 0.208 ----- -1.397 0.534 0.010 RESID 15 (I): -1.579 0.440 ----- -3.519 -0.364 -0.457 DATA CS_STAT_INFO N RMS: 1.432 ppm Count: 13 Average Difference: 0.096 +/- 1.487 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 13 Average Difference: 0.003 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 13 Average Difference: 0.327 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 0.526 ppm Count: 14 Average Difference: 0.015 +/- 0.545 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 13 Average Difference: -0.185 +/- 0.628 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.524 -0.316 RESID 2 (K): CA 57.604 57.604 55.486 2.118 RESID 2 (K): CB 32.800 32.800 31.827 0.973 RESID 3 (F): N 120.909 120.909 119.579 1.330 RESID 3 (F): HA 4.416 4.416 4.241 0.175 RESID 3 (F): CA 60.640 60.640 59.605 1.036 RESID 3 (F): CB 38.442 38.442 38.752 -0.309 RESID 3 (F): H 8.980 8.980 8.031 0.949 RESID 4 (R): N 119.516 119.516 119.688 -0.172 RESID 4 (R): HA 3.864 3.864 3.804 0.060 RESID 4 (R): CA 59.263 59.263 58.930 0.333 RESID 4 (R): CB 29.457 29.457 29.257 0.200 RESID 4 (R): H 8.986 8.986 7.476 1.510 RESID 5 (R): N 119.466 119.466 119.655 -0.189 RESID 5 (R): HA 4.125 4.125 4.034 0.091 RESID 5 (R): CA 58.426 58.426 58.239 0.187 RESID 5 (R): CB 29.266 29.266 29.270 -0.004 RESID 5 (R): H 7.997 7.997 7.326 0.671 RESID 6 (Y): N 118.856 118.856 118.003 0.853 RESID 6 (Y): CB 37.706 37.706 37.597 0.109 RESID 6 (Y): H 7.995 7.995 7.472 0.523 RESID 7 (L): N 117.830 117.830 117.208 0.622 RESID 7 (L): HA 4.136 4.136 4.312 -0.176 RESID 7 (L): CA 57.261 57.261 57.528 -0.267 RESID 7 (L): CB 41.612 41.612 41.736 -0.124 RESID 7 (L): H 8.106 8.106 7.537 0.569 RESID 8 (S): N 113.703 113.703 114.657 -0.954 RESID 8 (S): HA 4.191 4.191 4.536 -0.345 RESID 8 (S): CA 61.537 61.537 60.944 0.592 RESID 8 (S): CB 62.607 62.607 63.977 -1.370 RESID 8 (S): H 8.090 8.090 7.640 0.450 RESID 9 (V): N 120.306 120.306 120.112 0.194 RESID 9 (V): HA 3.719 3.719 3.776 -0.057 RESID 9 (V): CA 65.380 65.380 65.954 -0.574 RESID 9 (V): CB 31.412 31.412 31.279 0.133 RESID 9 (V): H 7.756 7.756 8.343 -0.587 RESID 10 (F): N 119.347 119.347 122.222 -2.875 RESID 10 (F): HA 4.214 4.214 4.207 0.007 RESID 10 (F): CA 60.757 60.757 60.409 0.348 RESID 10 (F): CB 39.205 39.205 38.848 0.357 RESID 10 (F): H 7.903 7.903 7.968 -0.065 RESID 11 (F): N 116.549 116.549 118.302 -1.753 RESID 11 (F): HA 4.351 4.351 4.210 0.141 RESID 11 (F): CA 59.844 59.844 61.730 -1.886 RESID 11 (F): CB 38.992 38.992 39.387 -0.395 RESID 11 (F): H 8.353 8.353 8.359 -0.006 RESID 12 (R): N 118.598 118.598 119.478 -0.880 RESID 12 (R): HA 4.125 4.125 4.203 -0.078 RESID 12 (R): CA 57.755 57.755 57.405 0.350 RESID 12 (R): CB 29.799 29.799 29.654 0.145 RESID 12 (R): H 8.054 8.054 7.696 0.358 RESID 13 (K): N 118.191 118.191 119.203 -1.012 RESID 13 (K): HA 4.107 4.107 4.056 0.051 RESID 13 (K): CA 56.948 56.948 58.951 -2.003 RESID 13 (K): CB 32.384 32.384 32.326 0.058 RESID 13 (K): H 7.985 7.985 8.170 -0.185 RESID 14 (H): N 116.316 116.316 116.211 0.105 RESID 14 (H): HA 4.630 4.630 4.422 0.208 RESID 14 (H): CA 56.438 56.438 57.728 -1.290 RESID 14 (H): CB 30.785 30.785 30.186 0.599 RESID 14 (H): H 7.824 7.824 7.584 0.240 RESID 15 (I): N 119.074 119.074 120.329 -1.255 RESID 15 (I): HA 4.314 4.314 3.853 0.462 RESID 15 (I): CA 60.556 60.556 64.063 -3.507 RESID 15 (I): CB 37.867 37.867 38.164 -0.297 RESID 15 (I): H 7.857 7.857 8.285 -0.428 N HA C CA CB H RESID 3 (F): 1.330 0.175 ----- 1.036 -0.309 0.949 RESID 4 (R): -0.172 0.060 ----- 0.333 0.200 1.510 RESID 5 (R): -0.189 0.091 ----- 0.187 -0.004 0.671 RESID 6 (Y): 0.853 ----- ----- ----- 0.109 0.523 RESID 7 (L): 0.622 -0.176 ----- -0.267 -0.124 0.569 RESID 8 (S): -0.954 -0.345 ----- 0.592 -1.370 0.450 RESID 9 (V): 0.194 -0.057 ----- -0.574 0.133 -0.587 RESID 10 (F): -2.875 0.007 ----- 0.348 0.357 -0.065 RESID 11 (F): -1.753 0.141 ----- -1.886 -0.395 -0.006 RESID 12 (R): -0.880 -0.078 ----- 0.350 0.145 0.358 RESID 13 (K): -1.012 0.051 ----- -2.003 0.058 -0.185 RESID 14 (H): 0.105 0.208 ----- -1.290 0.599 0.240 RESID 15 (I): -1.255 0.462 ----- -3.507 -0.297 -0.428 DATA CS_STAT_INFO N RMS: 1.197 ppm Count: 13 Average Difference: 0.460 +/- 1.150 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 13 Average Difference: -0.017 +/- 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: 1.474 ppm Count: 13 Average Difference: 0.351 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 0.518 ppm Count: 14 Average Difference: -0.005 +/- 0.538 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 13 Average Difference: -0.308 +/- 0.574 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.716 -0.508 RESID 2 (K): CA 57.604 57.604 55.368 2.236 RESID 2 (K): CB 32.800 32.800 33.649 -0.849 RESID 3 (F): N 120.909 120.909 125.279 -4.370 RESID 3 (F): HA 4.416 4.416 4.402 0.014 RESID 3 (F): CA 60.640 60.640 60.368 0.272 RESID 3 (F): CB 38.442 38.442 38.761 -0.319 RESID 3 (F): H 8.980 8.980 9.258 -0.278 RESID 4 (R): N 119.516 119.516 118.981 0.535 RESID 4 (R): HA 3.864 3.864 3.634 0.230 RESID 4 (R): CA 59.263 59.263 58.273 0.990 RESID 4 (R): CB 29.457 29.457 28.756 0.702 RESID 4 (R): H 8.986 8.986 7.655 1.331 RESID 5 (R): N 119.466 119.466 120.034 -0.568 RESID 5 (R): HA 4.125 4.125 3.934 0.191 RESID 5 (R): CA 58.426 58.426 58.924 -0.498 RESID 5 (R): CB 29.266 29.266 29.040 0.226 RESID 5 (R): H 7.997 7.997 7.598 0.399 RESID 6 (Y): N 118.856 118.856 116.273 2.583 RESID 6 (Y): CB 37.706 37.706 37.773 -0.067 RESID 6 (Y): H 7.995 7.995 7.599 0.396 RESID 7 (L): N 117.830 117.830 117.970 -0.140 RESID 7 (L): HA 4.136 4.136 4.448 -0.312 RESID 7 (L): CA 57.261 57.261 57.077 0.184 RESID 7 (L): CB 41.612 41.612 41.934 -0.322 RESID 7 (L): H 8.106 8.106 7.239 0.867 RESID 8 (S): N 113.703 113.703 115.093 -1.390 RESID 8 (S): HA 4.191 4.191 4.374 -0.183 RESID 8 (S): CA 61.537 61.537 61.288 0.249 RESID 8 (S): CB 62.607 62.607 63.612 -1.005 RESID 8 (S): H 8.090 8.090 8.025 0.065 RESID 9 (V): N 120.306 120.306 119.613 0.693 RESID 9 (V): HA 3.719 3.719 3.679 0.040 RESID 9 (V): CA 65.380 65.380 66.298 -0.918 RESID 9 (V): CB 31.412 31.412 30.451 0.961 RESID 9 (V): H 7.756 7.756 8.659 -0.903 RESID 10 (F): N 119.347 119.347 119.264 0.083 RESID 10 (F): HA 4.214 4.214 4.269 -0.055 RESID 10 (F): CA 60.757 60.757 61.508 -0.750 RESID 10 (F): CB 39.205 39.205 38.478 0.727 RESID 10 (F): H 7.903 7.903 7.708 0.195 RESID 11 (F): N 116.549 116.549 118.786 -2.237 RESID 11 (F): HA 4.351 4.351 4.399 -0.048 RESID 11 (F): CA 59.844 59.844 61.153 -1.309 RESID 11 (F): CB 38.992 38.992 39.249 -0.257 RESID 11 (F): H 8.353 8.353 8.326 0.027 RESID 12 (R): N 118.598 118.598 119.525 -0.927 RESID 12 (R): HA 4.125 4.125 4.169 -0.044 RESID 12 (R): CA 57.755 57.755 57.743 0.012 RESID 12 (R): CB 29.799 29.799 29.564 0.235 RESID 12 (R): H 8.054 8.054 8.328 -0.274 RESID 13 (K): N 118.191 118.191 118.657 -0.466 RESID 13 (K): HA 4.107 4.107 4.032 0.075 RESID 13 (K): CA 56.948 56.948 58.799 -1.851 RESID 13 (K): CB 32.384 32.384 32.175 0.209 RESID 13 (K): H 7.985 7.985 8.150 -0.165 RESID 14 (H): N 116.316 116.316 115.557 0.759 RESID 14 (H): HA 4.630 4.630 4.474 0.156 RESID 14 (H): CA 56.438 56.438 57.726 -1.288 RESID 14 (H): CB 30.785 30.785 30.139 0.646 RESID 14 (H): H 7.824 7.824 7.560 0.264 RESID 15 (I): N 119.074 119.074 120.481 -1.407 RESID 15 (I): HA 4.314 4.314 3.864 0.450 RESID 15 (I): CA 60.556 60.556 64.147 -3.591 RESID 15 (I): CB 37.867 37.867 38.043 -0.176 RESID 15 (I): H 7.857 7.857 8.438 -0.581 N HA C CA CB H RESID 3 (F): -4.370 0.014 ----- 0.272 -0.319 -0.278 RESID 4 (R): 0.535 0.230 ----- 0.990 0.702 1.331 RESID 5 (R): -0.568 0.191 ----- -0.498 0.226 0.399 RESID 6 (Y): 2.583 ----- ----- ----- -0.067 0.396 RESID 7 (L): -0.140 -0.312 ----- 0.184 -0.322 0.867 RESID 8 (S): -1.390 -0.183 ----- 0.249 -1.005 0.065 RESID 9 (V): 0.693 0.040 ----- -0.918 0.961 -0.903 RESID 10 (F): 0.083 -0.055 ----- -0.750 0.727 0.195 RESID 11 (F): -2.237 -0.048 ----- -1.309 -0.257 0.027 RESID 12 (R): -0.927 -0.044 ----- 0.012 0.235 -0.274 RESID 13 (K): -0.466 0.075 ----- -1.851 0.209 -0.165 RESID 14 (H): 0.759 0.156 ----- -1.288 0.646 0.264 RESID 15 (I): -1.407 0.450 ----- -3.591 -0.176 -0.581 DATA CS_STAT_INFO N RMS: 1.697 ppm Count: 13 Average Difference: 0.527 +/- 1.679 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 13 Average Difference: -0.000 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.454 ppm Count: 13 Average Difference: 0.482 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 0.570 ppm Count: 14 Average Difference: -0.051 +/- 0.589 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 13 Average Difference: -0.103 +/- 0.588 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.545 -0.337 RESID 2 (K): CA 57.604 57.604 55.697 1.907 RESID 2 (K): CB 32.800 32.800 33.772 -0.972 RESID 3 (F): N 120.909 120.909 123.791 -2.882 RESID 3 (F): HA 4.416 4.416 4.594 -0.178 RESID 3 (F): CA 60.640 60.640 59.499 1.141 RESID 3 (F): CB 38.442 38.442 39.536 -1.094 RESID 3 (F): H 8.980 8.980 8.707 0.273 RESID 4 (R): N 119.516 119.516 119.496 0.020 RESID 4 (R): HA 3.864 3.864 3.832 0.032 RESID 4 (R): CA 59.263 59.263 59.620 -0.357 RESID 4 (R): CB 29.457 29.457 29.464 -0.007 RESID 4 (R): H 8.986 8.986 8.422 0.564 RESID 5 (R): N 119.466 119.466 118.545 0.921 RESID 5 (R): HA 4.125 4.125 4.014 0.111 RESID 5 (R): CA 58.426 58.426 58.523 -0.097 RESID 5 (R): CB 29.266 29.266 29.138 0.128 RESID 5 (R): H 7.997 7.997 7.625 0.372 RESID 6 (Y): N 118.856 118.856 117.975 0.881 RESID 6 (Y): CB 37.706 37.706 37.776 -0.070 RESID 6 (Y): H 7.995 7.995 7.194 0.801 RESID 7 (L): N 117.830 117.830 117.687 0.143 RESID 7 (L): HA 4.136 4.136 3.791 0.345 RESID 7 (L): CA 57.261 57.261 56.780 0.481 RESID 7 (L): CB 41.612 41.612 41.601 0.011 RESID 7 (L): H 8.106 8.106 7.500 0.606 RESID 8 (S): N 113.703 113.703 115.077 -1.374 RESID 8 (S): HA 4.191 4.191 4.329 -0.138 RESID 8 (S): CA 61.537 61.537 61.070 0.467 RESID 8 (S): CB 62.607 62.607 63.881 -1.274 RESID 8 (S): H 8.090 8.090 7.526 0.564 RESID 9 (V): N 120.306 120.306 119.321 0.985 RESID 9 (V): HA 3.719 3.719 3.807 -0.088 RESID 9 (V): CA 65.380 65.380 66.334 -0.954 RESID 9 (V): CB 31.412 31.412 31.174 0.238 RESID 9 (V): H 7.756 7.756 8.796 -1.040 RESID 10 (F): N 119.347 119.347 119.181 0.166 RESID 10 (F): HA 4.214 4.214 4.356 -0.142 RESID 10 (F): CA 60.757 60.757 60.905 -0.148 RESID 10 (F): CB 39.205 39.205 38.412 0.793 RESID 10 (F): H 7.903 7.903 7.878 0.025 RESID 11 (F): N 116.549 116.549 118.951 -2.402 RESID 11 (F): HA 4.351 4.351 4.431 -0.080 RESID 11 (F): CA 59.844 59.844 61.415 -1.571 RESID 11 (F): CB 38.992 38.992 39.322 -0.330 RESID 11 (F): H 8.353 8.353 8.436 -0.083 RESID 12 (R): N 118.598 118.598 119.415 -0.817 RESID 12 (R): HA 4.125 4.125 4.198 -0.073 RESID 12 (R): CA 57.755 57.755 57.822 -0.067 RESID 12 (R): CB 29.799 29.799 29.608 0.191 RESID 12 (R): H 8.054 8.054 8.046 0.008 RESID 13 (K): N 118.191 118.191 118.443 -0.252 RESID 13 (K): HA 4.107 4.107 4.109 -0.002 RESID 13 (K): CA 56.948 56.948 58.724 -1.776 RESID 13 (K): CB 32.384 32.384 32.332 0.052 RESID 13 (K): H 7.985 7.985 8.069 -0.084 RESID 14 (H): N 116.316 116.316 115.508 0.808 RESID 14 (H): HA 4.630 4.630 4.436 0.194 RESID 14 (H): CA 56.438 56.438 57.757 -1.319 RESID 14 (H): CB 30.785 30.785 30.824 -0.039 RESID 14 (H): H 7.824 7.824 7.721 0.103 RESID 15 (I): N 119.074 119.074 120.215 -1.141 RESID 15 (I): HA 4.314 4.314 3.884 0.430 RESID 15 (I): CA 60.556 60.556 64.350 -3.794 RESID 15 (I): CB 37.867 37.867 38.313 -0.446 RESID 15 (I): H 7.857 7.857 8.434 -0.577 N HA C CA CB H RESID 3 (F): -2.882 -0.178 ----- 1.141 -1.094 0.273 RESID 4 (R): 0.020 0.032 ----- -0.357 -0.007 0.564 RESID 5 (R): 0.921 0.111 ----- -0.097 0.128 0.372 RESID 6 (Y): 0.881 ----- ----- ----- -0.070 0.801 RESID 7 (L): 0.143 0.345 ----- 0.481 0.011 0.606 RESID 8 (S): -1.374 -0.138 ----- 0.467 -1.274 0.564 RESID 9 (V): 0.985 -0.088 ----- -0.954 0.238 -1.040 RESID 10 (F): 0.166 -0.142 ----- -0.148 0.793 0.025 RESID 11 (F): -2.402 -0.080 ----- -1.571 -0.330 -0.083 RESID 12 (R): -0.817 -0.073 ----- -0.067 0.191 0.008 RESID 13 (K): -0.252 -0.002 ----- -1.776 0.052 -0.084 RESID 14 (H): 0.808 0.194 ----- -1.319 -0.039 0.103 RESID 15 (I): -1.141 0.430 ----- -3.794 -0.446 -0.577 DATA CS_STAT_INFO N RMS: 1.280 ppm Count: 13 Average Difference: 0.380 +/- 1.272 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 13 Average Difference: -0.006 +/- 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: 1.473 ppm Count: 13 Average Difference: 0.468 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 0.587 ppm Count: 14 Average Difference: 0.201 +/- 0.572 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 13 Average Difference: -0.118 +/- 0.510 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.541 -0.333 RESID 2 (K): CA 57.604 57.604 55.529 2.075 RESID 2 (K): CB 32.800 32.800 32.253 0.547 RESID 3 (F): N 120.909 120.909 125.632 -4.723 RESID 3 (F): HA 4.416 4.416 4.404 0.012 RESID 3 (F): CA 60.640 60.640 59.415 1.225 RESID 3 (F): CB 38.442 38.442 39.538 -1.096 RESID 3 (F): H 8.980 8.980 8.415 0.565 RESID 4 (R): N 119.516 119.516 119.036 0.480 RESID 4 (R): HA 3.864 3.864 3.887 -0.023 RESID 4 (R): CA 59.263 59.263 59.083 0.180 RESID 4 (R): CB 29.457 29.457 29.753 -0.295 RESID 4 (R): H 8.986 8.986 8.334 0.652 RESID 5 (R): N 119.466 119.466 119.679 -0.213 RESID 5 (R): HA 4.125 4.125 3.949 0.176 RESID 5 (R): CA 58.426 58.426 58.380 0.046 RESID 5 (R): CB 29.266 29.266 29.309 -0.043 RESID 5 (R): H 7.997 7.997 7.759 0.238 RESID 6 (Y): N 118.856 118.856 116.825 2.031 RESID 6 (Y): CB 37.706 37.706 37.801 -0.095 RESID 6 (Y): H 7.995 7.995 7.668 0.327 RESID 7 (L): N 117.830 117.830 118.616 -0.786 RESID 7 (L): HA 4.136 4.136 4.346 -0.210 RESID 7 (L): CA 57.261 57.261 57.171 0.090 RESID 7 (L): CB 41.612 41.612 41.699 -0.087 RESID 7 (L): H 8.106 8.106 7.239 0.867 RESID 8 (S): N 113.703 113.703 115.218 -1.515 RESID 8 (S): HA 4.191 4.191 4.326 -0.135 RESID 8 (S): CA 61.537 61.537 61.434 0.103 RESID 8 (S): CB 62.607 62.607 63.724 -1.117 RESID 8 (S): H 8.090 8.090 7.813 0.277 RESID 9 (V): N 120.306 120.306 119.275 1.031 RESID 9 (V): HA 3.719 3.719 3.610 0.109 RESID 9 (V): CA 65.380 65.380 66.276 -0.896 RESID 9 (V): CB 31.412 31.412 31.167 0.245 RESID 9 (V): H 7.756 7.756 7.983 -0.227 RESID 10 (F): N 119.347 119.347 118.608 0.739 RESID 10 (F): HA 4.214 4.214 4.314 -0.100 RESID 10 (F): CA 60.757 60.757 61.364 -0.607 RESID 10 (F): CB 39.205 39.205 38.650 0.555 RESID 10 (F): H 7.903 7.903 7.578 0.325 RESID 11 (F): N 116.549 116.549 118.705 -2.156 RESID 11 (F): HA 4.351 4.351 4.474 -0.123 RESID 11 (F): CA 59.844 59.844 61.167 -1.323 RESID 11 (F): CB 38.992 38.992 39.272 -0.280 RESID 11 (F): H 8.353 8.353 8.349 0.004 RESID 12 (R): N 118.598 118.598 119.549 -0.951 RESID 12 (R): HA 4.125 4.125 4.205 -0.080 RESID 12 (R): CA 57.755 57.755 57.521 0.234 RESID 12 (R): CB 29.799 29.799 29.601 0.198 RESID 12 (R): H 8.054 8.054 8.148 -0.094 RESID 13 (K): N 118.191 118.191 119.396 -1.205 RESID 13 (K): HA 4.107 4.107 4.109 -0.002 RESID 13 (K): CA 56.948 56.948 58.795 -1.847 RESID 13 (K): CB 32.384 32.384 32.318 0.066 RESID 13 (K): H 7.985 7.985 8.322 -0.337 RESID 14 (H): N 116.316 116.316 115.467 0.849 RESID 14 (H): HA 4.630 4.630 4.444 0.186 RESID 14 (H): CA 56.438 56.438 57.875 -1.437 RESID 14 (H): CB 30.785 30.785 30.383 0.402 RESID 14 (H): H 7.824 7.824 7.868 -0.044 RESID 15 (I): N 119.074 119.074 120.400 -1.326 RESID 15 (I): HA 4.314 4.314 3.866 0.448 RESID 15 (I): CA 60.556 60.556 64.068 -3.512 RESID 15 (I): CB 37.867 37.867 38.172 -0.305 RESID 15 (I): H 7.857 7.857 8.433 -0.576 N HA C CA CB H RESID 3 (F): -4.723 0.012 ----- 1.225 -1.096 0.565 RESID 4 (R): 0.480 -0.023 ----- 0.180 -0.295 0.652 RESID 5 (R): -0.213 0.176 ----- 0.046 -0.043 0.238 RESID 6 (Y): 2.031 ----- ----- ----- -0.095 0.327 RESID 7 (L): -0.786 -0.210 ----- 0.090 -0.087 0.867 RESID 8 (S): -1.515 -0.135 ----- 0.103 -1.117 0.277 RESID 9 (V): 1.031 0.109 ----- -0.896 0.245 -0.227 RESID 10 (F): 0.739 -0.100 ----- -0.607 0.555 0.325 RESID 11 (F): -2.156 -0.123 ----- -1.323 -0.280 0.004 RESID 12 (R): -0.951 -0.080 ----- 0.234 0.198 -0.094 RESID 13 (K): -1.205 -0.002 ----- -1.847 0.066 -0.337 RESID 14 (H): 0.849 0.186 ----- -1.437 0.402 -0.044 RESID 15 (I): -1.326 0.448 ----- -3.512 -0.305 -0.576 DATA CS_STAT_INFO N RMS: 1.770 ppm Count: 13 Average Difference: 0.596 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 13 Average Difference: 0.006 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 13 Average Difference: 0.436 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 0.507 ppm Count: 14 Average Difference: 0.093 +/- 0.517 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 13 Average Difference: -0.152 +/- 0.413 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.434 -0.226 RESID 2 (K): CA 57.604 57.604 55.285 2.319 RESID 2 (K): CB 32.800 32.800 31.508 1.292 RESID 3 (F): N 120.909 120.909 122.434 -1.525 RESID 3 (F): HA 4.416 4.416 4.217 0.199 RESID 3 (F): CA 60.640 60.640 61.085 -0.445 RESID 3 (F): CB 38.442 38.442 39.501 -1.059 RESID 3 (F): H 8.980 8.980 8.013 0.967 RESID 4 (R): N 119.516 119.516 119.134 0.382 RESID 4 (R): HA 3.864 3.864 3.882 -0.018 RESID 4 (R): CA 59.263 59.263 59.175 0.088 RESID 4 (R): CB 29.457 29.457 29.466 -0.009 RESID 4 (R): H 8.986 8.986 8.540 0.446 RESID 5 (R): N 119.466 119.466 119.270 0.196 RESID 5 (R): HA 4.125 4.125 4.032 0.093 RESID 5 (R): CA 58.426 58.426 59.161 -0.735 RESID 5 (R): CB 29.266 29.266 29.104 0.162 RESID 5 (R): H 7.997 7.997 8.339 -0.342 RESID 6 (Y): N 118.856 118.856 117.603 1.253 RESID 6 (Y): CB 37.706 37.706 37.288 0.418 RESID 6 (Y): H 7.995 7.995 7.306 0.689 RESID 7 (L): N 117.830 117.830 118.708 -0.878 RESID 7 (L): HA 4.136 4.136 4.175 -0.039 RESID 7 (L): CA 57.261 57.261 57.493 -0.232 RESID 7 (L): CB 41.612 41.612 40.840 0.772 RESID 7 (L): H 8.106 8.106 7.186 0.920 RESID 8 (S): N 113.703 113.703 115.433 -1.730 RESID 8 (S): HA 4.191 4.191 4.203 -0.012 RESID 8 (S): CA 61.537 61.537 61.995 -0.458 RESID 8 (S): CB 62.607 62.607 63.407 -0.800 RESID 8 (S): H 8.090 8.090 7.828 0.262 RESID 9 (V): N 120.306 120.306 118.344 1.962 RESID 9 (V): HA 3.719 3.719 3.792 -0.073 RESID 9 (V): CA 65.380 65.380 66.123 -0.743 RESID 9 (V): CB 31.412 31.412 31.186 0.227 RESID 9 (V): H 7.756 7.756 8.637 -0.881 RESID 10 (F): N 119.347 119.347 121.079 -1.732 RESID 10 (F): HA 4.214 4.214 4.255 -0.041 RESID 10 (F): CA 60.757 60.757 61.998 -1.241 RESID 10 (F): CB 39.205 39.205 39.205 -0.000 RESID 10 (F): H 7.903 7.903 7.746 0.157 RESID 11 (F): N 116.549 116.549 117.893 -1.344 RESID 11 (F): HA 4.351 4.351 4.553 -0.202 RESID 11 (F): CA 59.844 59.844 61.032 -1.188 RESID 11 (F): CB 38.992 38.992 39.308 -0.316 RESID 11 (F): H 8.353 8.353 7.987 0.366 RESID 12 (R): N 118.598 118.598 119.353 -0.755 RESID 12 (R): HA 4.125 4.125 4.234 -0.109 RESID 12 (R): CA 57.755 57.755 57.714 0.041 RESID 12 (R): CB 29.799 29.799 29.884 -0.085 RESID 12 (R): H 8.054 8.054 7.740 0.314 RESID 13 (K): N 118.191 118.191 119.088 -0.897 RESID 13 (K): HA 4.107 4.107 4.044 0.063 RESID 13 (K): CA 56.948 56.948 58.623 -1.675 RESID 13 (K): CB 32.384 32.384 32.130 0.254 RESID 13 (K): H 7.985 7.985 8.298 -0.313 RESID 14 (H): N 116.316 116.316 115.385 0.931 RESID 14 (H): HA 4.630 4.630 4.443 0.187 RESID 14 (H): CA 56.438 56.438 57.731 -1.293 RESID 14 (H): CB 30.785 30.785 30.364 0.420 RESID 14 (H): H 7.824 7.824 7.622 0.202 RESID 15 (I): N 119.074 119.074 120.667 -1.593 RESID 15 (I): HA 4.314 4.314 3.872 0.442 RESID 15 (I): CA 60.556 60.556 64.160 -3.604 RESID 15 (I): CB 37.867 37.867 38.188 -0.321 RESID 15 (I): H 7.857 7.857 8.326 -0.469 N HA C CA CB H RESID 3 (F): -1.525 0.199 ----- -0.445 -1.059 0.967 RESID 4 (R): 0.382 -0.018 ----- 0.088 -0.009 0.446 RESID 5 (R): 0.196 0.093 ----- -0.735 0.162 -0.342 RESID 6 (Y): 1.253 ----- ----- ----- 0.418 0.689 RESID 7 (L): -0.878 -0.039 ----- -0.232 0.772 0.920 RESID 8 (S): -1.730 -0.012 ----- -0.458 -0.800 0.262 RESID 9 (V): 1.962 -0.073 ----- -0.743 0.227 -0.881 RESID 10 (F): -1.732 -0.041 ----- -1.241 -0.000 0.157 RESID 11 (F): -1.344 -0.202 ----- -1.188 -0.316 0.366 RESID 12 (R): -0.755 -0.109 ----- 0.041 -0.085 0.314 RESID 13 (K): -0.897 0.063 ----- -1.675 0.254 -0.313 RESID 14 (H): 0.931 0.187 ----- -1.293 0.420 0.202 RESID 15 (I): -1.593 0.442 ----- -3.604 -0.321 -0.469 DATA CS_STAT_INFO N RMS: 1.279 ppm Count: 13 Average Difference: 0.441 +/- 1.250 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 13 Average Difference: -0.020 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 13 Average Difference: 0.705 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 14 Average Difference: -0.068 +/- 0.599 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 13 Average Difference: -0.178 +/- 0.549 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.079 0.129 RESID 2 (K): CA 57.604 57.604 58.169 -0.565 RESID 2 (K): CB 32.800 32.800 32.337 0.463 RESID 3 (F): N 120.909 120.909 119.228 1.681 RESID 3 (F): HA 4.416 4.416 4.497 -0.081 RESID 3 (F): CA 60.640 60.640 60.276 0.364 RESID 3 (F): CB 38.442 38.442 38.744 -0.302 RESID 3 (F): H 8.980 8.980 8.196 0.784 RESID 4 (R): N 119.516 119.516 118.239 1.277 RESID 4 (R): HA 3.864 3.864 4.065 -0.201 RESID 4 (R): CA 59.263 59.263 58.636 0.627 RESID 4 (R): CB 29.457 29.457 29.123 0.334 RESID 4 (R): H 8.986 8.986 8.369 0.617 RESID 5 (R): N 119.466 119.466 119.765 -0.299 RESID 5 (R): HA 4.125 4.125 4.112 0.013 RESID 5 (R): CA 58.426 58.426 58.315 0.111 RESID 5 (R): CB 29.266 29.266 29.220 0.046 RESID 5 (R): H 7.997 7.997 7.330 0.667 RESID 6 (Y): N 118.856 118.856 117.826 1.030 RESID 6 (Y): CB 37.706 37.706 37.454 0.252 RESID 6 (Y): H 7.995 7.995 7.235 0.760 RESID 7 (L): N 117.830 117.830 118.570 -0.740 RESID 7 (L): HA 4.136 4.136 4.184 -0.048 RESID 7 (L): CA 57.261 57.261 57.057 0.204 RESID 7 (L): CB 41.612 41.612 41.012 0.600 RESID 7 (L): H 8.106 8.106 7.302 0.804 RESID 8 (S): N 113.703 113.703 115.470 -1.767 RESID 8 (S): HA 4.191 4.191 4.218 -0.027 RESID 8 (S): CA 61.537 61.537 61.424 0.113 RESID 8 (S): CB 62.607 62.607 63.473 -0.866 RESID 8 (S): H 8.090 8.090 7.635 0.455 RESID 9 (V): N 120.306 120.306 119.177 1.129 RESID 9 (V): HA 3.719 3.719 3.764 -0.045 RESID 9 (V): CA 65.380 65.380 65.833 -0.453 RESID 9 (V): CB 31.412 31.412 31.143 0.269 RESID 9 (V): H 7.756 7.756 8.439 -0.683 RESID 10 (F): N 119.347 119.347 120.980 -1.633 RESID 10 (F): HA 4.214 4.214 4.393 -0.179 RESID 10 (F): CA 60.757 60.757 60.635 0.122 RESID 10 (F): CB 39.205 39.205 39.246 -0.041 RESID 10 (F): H 7.903 7.903 7.810 0.093 RESID 11 (F): N 116.549 116.549 118.969 -2.420 RESID 11 (F): HA 4.351 4.351 4.249 0.102 RESID 11 (F): CA 59.844 59.844 59.713 0.131 RESID 11 (F): CB 38.992 38.992 39.241 -0.249 RESID 11 (F): H 8.353 8.353 8.165 0.188 RESID 12 (R): N 118.598 118.598 119.346 -0.748 RESID 12 (R): HA 4.125 4.125 4.137 -0.012 RESID 12 (R): CA 57.755 57.755 58.565 -0.810 RESID 12 (R): CB 29.799 29.799 29.843 -0.044 RESID 12 (R): H 8.054 8.054 8.581 -0.527 RESID 13 (K): N 118.191 118.191 118.880 -0.689 RESID 13 (K): HA 4.107 4.107 4.032 0.075 RESID 13 (K): CA 56.948 56.948 58.865 -1.917 RESID 13 (K): CB 32.384 32.384 32.286 0.098 RESID 13 (K): H 7.985 7.985 7.927 0.058 RESID 14 (H): N 116.316 116.316 115.531 0.785 RESID 14 (H): HA 4.630 4.630 4.396 0.234 RESID 14 (H): CA 56.438 56.438 57.595 -1.157 RESID 14 (H): CB 30.785 30.785 30.326 0.459 RESID 14 (H): H 7.824 7.824 7.814 0.010 RESID 15 (I): N 119.074 119.074 120.524 -1.450 RESID 15 (I): HA 4.314 4.314 3.824 0.490 RESID 15 (I): CA 60.556 60.556 64.010 -3.454 RESID 15 (I): CB 37.867 37.867 38.068 -0.201 RESID 15 (I): H 7.857 7.857 8.187 -0.330 N HA C CA CB H RESID 3 (F): 1.681 -0.081 ----- 0.364 -0.302 0.784 RESID 4 (R): 1.277 -0.201 ----- 0.627 0.334 0.617 RESID 5 (R): -0.299 0.013 ----- 0.111 0.046 0.667 RESID 6 (Y): 1.030 ----- ----- ----- 0.252 0.760 RESID 7 (L): -0.740 -0.048 ----- 0.204 0.600 0.804 RESID 8 (S): -1.767 -0.027 ----- 0.113 -0.866 0.455 RESID 9 (V): 1.129 -0.045 ----- -0.453 0.269 -0.683 RESID 10 (F): -1.633 -0.179 ----- 0.122 -0.041 0.093 RESID 11 (F): -2.420 0.102 ----- 0.131 -0.249 0.188 RESID 12 (R): -0.748 -0.012 ----- -0.810 -0.044 -0.527 RESID 13 (K): -0.689 0.075 ----- -1.917 0.098 0.058 RESID 14 (H): 0.785 0.234 ----- -1.157 0.459 0.010 RESID 15 (I): -1.450 0.490 ----- -3.454 -0.201 -0.330 DATA CS_STAT_INFO N RMS: 1.325 ppm Count: 13 Average Difference: 0.296 +/- 1.344 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 13 Average Difference: -0.035 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 13 Average Difference: 0.514 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.377 ppm Count: 14 Average Difference: -0.058 +/- 0.387 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 13 Average Difference: -0.223 +/- 0.510 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.520 -0.312 RESID 2 (K): CA 57.604 57.604 55.451 2.153 RESID 2 (K): CB 32.800 32.800 34.403 -1.603 RESID 3 (F): N 120.909 120.909 124.363 -3.454 RESID 3 (F): HA 4.416 4.416 4.548 -0.132 RESID 3 (F): CA 60.640 60.640 60.174 0.466 RESID 3 (F): CB 38.442 38.442 39.638 -1.196 RESID 3 (F): H 8.980 8.980 8.821 0.159 RESID 4 (R): N 119.516 119.516 117.838 1.678 RESID 4 (R): HA 3.864 3.864 3.986 -0.122 RESID 4 (R): CA 59.263 59.263 59.299 -0.036 RESID 4 (R): CB 29.457 29.457 29.656 -0.199 RESID 4 (R): H 8.986 8.986 8.527 0.459 RESID 5 (R): N 119.466 119.466 120.028 -0.562 RESID 5 (R): HA 4.125 4.125 4.040 0.085 RESID 5 (R): CA 58.426 58.426 58.642 -0.216 RESID 5 (R): CB 29.266 29.266 29.381 -0.115 RESID 5 (R): H 7.997 7.997 7.352 0.645 RESID 6 (Y): N 118.856 118.856 118.050 0.806 RESID 6 (Y): CB 37.706 37.706 37.781 -0.074 RESID 6 (Y): H 7.995 7.995 7.334 0.661 RESID 7 (L): N 117.830 117.830 117.262 0.568 RESID 7 (L): HA 4.136 4.136 4.165 -0.029 RESID 7 (L): CA 57.261 57.261 56.739 0.522 RESID 7 (L): CB 41.612 41.612 41.717 -0.105 RESID 7 (L): H 8.106 8.106 7.376 0.730 RESID 8 (S): N 113.703 113.703 114.787 -1.084 RESID 8 (S): HA 4.191 4.191 4.430 -0.239 RESID 8 (S): CA 61.537 61.537 60.935 0.602 RESID 8 (S): CB 62.607 62.607 63.787 -1.180 RESID 8 (S): H 8.090 8.090 7.672 0.418 RESID 9 (V): N 120.306 120.306 119.128 1.178 RESID 9 (V): HA 3.719 3.719 3.884 -0.165 RESID 9 (V): CA 65.380 65.380 65.959 -0.579 RESID 9 (V): CB 31.412 31.412 31.481 -0.069 RESID 9 (V): H 7.756 7.756 8.544 -0.788 RESID 10 (F): N 119.347 119.347 120.585 -1.238 RESID 10 (F): HA 4.214 4.214 4.132 0.082 RESID 10 (F): CA 60.757 60.757 61.729 -0.972 RESID 10 (F): CB 39.205 39.205 39.291 -0.086 RESID 10 (F): H 7.903 7.903 7.896 0.007 RESID 11 (F): N 116.549 116.549 116.661 -0.112 RESID 11 (F): HA 4.351 4.351 4.517 -0.166 RESID 11 (F): CA 59.844 59.844 61.439 -1.595 RESID 11 (F): CB 38.992 38.992 39.324 -0.332 RESID 11 (F): H 8.353 8.353 7.684 0.669 RESID 12 (R): N 118.598 118.598 118.153 0.445 RESID 12 (R): HA 4.125 4.125 4.321 -0.196 RESID 12 (R): CA 57.755 57.755 57.481 0.274 RESID 12 (R): CB 29.799 29.799 30.132 -0.333 RESID 12 (R): H 8.054 8.054 7.602 0.452 RESID 13 (K): N 118.191 118.191 117.210 0.981 RESID 13 (K): HA 4.107 4.107 4.075 0.032 RESID 13 (K): CA 56.948 56.948 57.948 -1.000 RESID 13 (K): CB 32.384 32.384 32.217 0.167 RESID 13 (K): H 7.985 7.985 8.145 -0.160 RESID 14 (H): N 116.316 116.316 115.399 0.917 RESID 14 (H): HA 4.630 4.630 4.515 0.115 RESID 14 (H): CA 56.438 56.438 57.076 -0.638 RESID 14 (H): CB 30.785 30.785 30.358 0.426 RESID 14 (H): H 7.824 7.824 7.331 0.493 RESID 15 (I): N 119.074 119.074 121.262 -2.188 RESID 15 (I): HA 4.314 4.314 3.933 0.381 RESID 15 (I): CA 60.556 60.556 64.000 -3.444 RESID 15 (I): CB 37.867 37.867 38.325 -0.458 RESID 15 (I): H 7.857 7.857 8.317 -0.460 N HA C CA CB H RESID 3 (F): -3.454 -0.132 ----- 0.466 -1.196 0.159 RESID 4 (R): 1.678 -0.122 ----- -0.036 -0.199 0.459 RESID 5 (R): -0.562 0.085 ----- -0.216 -0.115 0.645 RESID 6 (Y): 0.806 ----- ----- ----- -0.074 0.661 RESID 7 (L): 0.568 -0.029 ----- 0.522 -0.105 0.730 RESID 8 (S): -1.084 -0.239 ----- 0.602 -1.180 0.418 RESID 9 (V): 1.178 -0.165 ----- -0.579 -0.069 -0.788 RESID 10 (F): -1.238 0.082 ----- -0.972 -0.086 0.007 RESID 11 (F): -0.112 -0.166 ----- -1.595 -0.332 0.669 RESID 12 (R): 0.445 -0.196 ----- 0.274 -0.333 0.452 RESID 13 (K): 0.981 0.032 ----- -1.000 0.167 -0.160 RESID 14 (H): 0.917 0.115 ----- -0.638 0.426 0.493 RESID 15 (I): -2.188 0.381 ----- -3.444 -0.458 -0.460 DATA CS_STAT_INFO N RMS: 1.439 ppm Count: 13 Average Difference: 0.159 +/- 1.489 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 13 Average Difference: 0.051 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 13 Average Difference: 0.343 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 0.661 ppm Count: 14 Average Difference: 0.368 +/- 0.569 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 13 Average Difference: -0.253 +/- 0.476 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.385 -0.177 RESID 2 (K): CA 57.604 57.604 56.273 1.331 RESID 2 (K): CB 32.800 32.800 33.136 -0.336 RESID 3 (F): N 120.909 120.909 121.210 -0.301 RESID 3 (F): HA 4.416 4.416 4.843 -0.427 RESID 3 (F): CA 60.640 60.640 59.587 1.053 RESID 3 (F): CB 38.442 38.442 39.307 -0.865 RESID 3 (F): H 8.980 8.980 8.126 0.854 RESID 4 (R): N 119.516 119.516 120.441 -0.925 RESID 4 (R): HA 3.864 3.864 4.131 -0.267 RESID 4 (R): CA 59.263 59.263 58.581 0.682 RESID 4 (R): CB 29.457 29.457 29.047 0.410 RESID 4 (R): H 8.986 8.986 8.421 0.565 RESID 5 (R): N 119.466 119.466 119.300 0.166 RESID 5 (R): HA 4.125 4.125 4.042 0.083 RESID 5 (R): CA 58.426 58.426 58.781 -0.355 RESID 5 (R): CB 29.266 29.266 29.140 0.126 RESID 5 (R): H 7.997 7.997 8.371 -0.374 RESID 6 (Y): N 118.856 118.856 117.385 1.471 RESID 6 (Y): CB 37.706 37.706 37.626 0.080 RESID 6 (Y): H 7.995 7.995 7.411 0.584 RESID 7 (L): N 117.830 117.830 117.859 -0.029 RESID 7 (L): HA 4.136 4.136 4.077 0.059 RESID 7 (L): CA 57.261 57.261 56.836 0.425 RESID 7 (L): CB 41.612 41.612 40.932 0.680 RESID 7 (L): H 8.106 8.106 7.173 0.933 RESID 8 (S): N 113.703 113.703 114.536 -0.833 RESID 8 (S): HA 4.191 4.191 4.368 -0.177 RESID 8 (S): CA 61.537 61.537 61.167 0.370 RESID 8 (S): CB 62.607 62.607 63.525 -0.918 RESID 8 (S): H 8.090 8.090 7.311 0.779 RESID 9 (V): N 120.306 120.306 119.044 1.262 RESID 9 (V): HA 3.719 3.719 3.802 -0.083 RESID 9 (V): CA 65.380 65.380 66.248 -0.868 RESID 9 (V): CB 31.412 31.412 31.471 -0.059 RESID 9 (V): H 7.756 7.756 8.483 -0.727 RESID 10 (F): N 119.347 119.347 118.417 0.930 RESID 10 (F): HA 4.214 4.214 4.375 -0.161 RESID 10 (F): CA 60.757 60.757 60.493 0.264 RESID 10 (F): CB 39.205 39.205 38.961 0.244 RESID 10 (F): H 7.903 7.903 8.051 -0.148 RESID 11 (F): N 116.549 116.549 117.404 -0.855 RESID 11 (F): HA 4.351 4.351 4.450 -0.099 RESID 11 (F): CA 59.844 59.844 60.360 -0.516 RESID 11 (F): CB 38.992 38.992 39.370 -0.378 RESID 11 (F): H 8.353 8.353 8.131 0.222 RESID 12 (R): N 118.598 118.598 119.670 -1.072 RESID 12 (R): HA 4.125 4.125 4.193 -0.068 RESID 12 (R): CA 57.755 57.755 58.672 -0.917 RESID 12 (R): CB 29.799 29.799 29.853 -0.054 RESID 12 (R): H 8.054 8.054 8.233 -0.179 RESID 13 (K): N 118.191 118.191 117.674 0.517 RESID 13 (K): HA 4.107 4.107 4.113 -0.006 RESID 13 (K): CA 56.948 56.948 58.364 -1.417 RESID 13 (K): CB 32.384 32.384 32.461 -0.077 RESID 13 (K): H 7.985 7.985 7.971 0.014 RESID 14 (H): N 116.316 116.316 115.767 0.549 RESID 14 (H): HA 4.630 4.630 4.509 0.121 RESID 14 (H): CA 56.438 56.438 57.873 -1.435 RESID 14 (H): CB 30.785 30.785 31.551 -0.766 RESID 14 (H): H 7.824 7.824 7.866 -0.042 RESID 15 (I): N 119.074 119.074 120.913 -1.839 RESID 15 (I): HA 4.314 4.314 3.972 0.342 RESID 15 (I): CA 60.556 60.556 63.914 -3.358 RESID 15 (I): CB 37.867 37.867 38.157 -0.290 RESID 15 (I): H 7.857 7.857 8.632 -0.775 N HA C CA CB H RESID 3 (F): -0.301 -0.427 ----- 1.053 -0.865 0.854 RESID 4 (R): -0.925 -0.267 ----- 0.682 0.410 0.565 RESID 5 (R): 0.166 0.083 ----- -0.355 0.126 -0.374 RESID 6 (Y): 1.471 ----- ----- ----- 0.080 0.584 RESID 7 (L): -0.029 0.059 ----- 0.425 0.680 0.933 RESID 8 (S): -0.833 -0.177 ----- 0.370 -0.918 0.779 RESID 9 (V): 1.262 -0.083 ----- -0.868 -0.059 -0.727 RESID 10 (F): 0.930 -0.161 ----- 0.264 0.244 -0.148 RESID 11 (F): -0.855 -0.099 ----- -0.516 -0.378 0.222 RESID 12 (R): -1.072 -0.068 ----- -0.917 -0.054 -0.179 RESID 13 (K): 0.517 -0.006 ----- -1.417 -0.077 0.014 RESID 14 (H): 0.549 0.121 ----- -1.435 -0.766 -0.042 RESID 15 (I): -1.839 0.342 ----- -3.358 -0.290 -0.775 DATA CS_STAT_INFO N RMS: 0.966 ppm Count: 13 Average Difference: 0.074 +/- 1.002 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 13 Average Difference: 0.066 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 13 Average Difference: 0.365 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 0.481 ppm Count: 14 Average Difference: 0.157 +/- 0.472 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 13 Average Difference: -0.131 +/- 0.579 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.618 -0.410 RESID 2 (K): CA 57.604 57.604 55.851 1.753 RESID 2 (K): CB 32.800 32.800 32.401 0.399 RESID 3 (F): N 120.909 120.909 123.350 -2.441 RESID 3 (F): HA 4.416 4.416 4.424 -0.008 RESID 3 (F): CA 60.640 60.640 58.499 2.141 RESID 3 (F): CB 38.442 38.442 39.223 -0.781 RESID 3 (F): H 8.980 8.980 8.321 0.659 RESID 4 (R): N 119.516 119.516 118.938 0.578 RESID 4 (R): HA 3.864 3.864 3.822 0.042 RESID 4 (R): CA 59.263 59.263 59.390 -0.127 RESID 4 (R): CB 29.457 29.457 29.963 -0.506 RESID 4 (R): H 8.986 8.986 8.345 0.641 RESID 5 (R): N 119.466 119.466 119.275 0.191 RESID 5 (R): HA 4.125 4.125 3.962 0.163 RESID 5 (R): CA 58.426 58.426 58.990 -0.564 RESID 5 (R): CB 29.266 29.266 29.149 0.117 RESID 5 (R): H 7.997 7.997 7.733 0.264 RESID 6 (Y): N 118.856 118.856 117.105 1.751 RESID 6 (Y): CB 37.706 37.706 37.604 0.102 RESID 6 (Y): H 7.995 7.995 7.290 0.705 RESID 7 (L): N 117.830 117.830 118.984 -1.154 RESID 7 (L): HA 4.136 4.136 3.894 0.242 RESID 7 (L): CA 57.261 57.261 57.268 -0.007 RESID 7 (L): CB 41.612 41.612 41.627 -0.015 RESID 7 (L): H 8.106 8.106 7.452 0.654 RESID 8 (S): N 113.703 113.703 115.394 -1.691 RESID 8 (S): HA 4.191 4.191 4.189 0.002 RESID 8 (S): CA 61.537 61.537 61.961 -0.424 RESID 8 (S): CB 62.607 62.607 63.451 -0.844 RESID 8 (S): H 8.090 8.090 7.954 0.136 RESID 9 (V): N 120.306 120.306 119.102 1.204 RESID 9 (V): HA 3.719 3.719 3.763 -0.044 RESID 9 (V): CA 65.380 65.380 66.112 -0.732 RESID 9 (V): CB 31.412 31.412 31.429 -0.017 RESID 9 (V): H 7.756 7.756 8.341 -0.585 RESID 10 (F): N 119.347 119.347 120.539 -1.192 RESID 10 (F): HA 4.214 4.214 4.294 -0.080 RESID 10 (F): CA 60.757 60.757 61.806 -1.049 RESID 10 (F): CB 39.205 39.205 39.462 -0.257 RESID 10 (F): H 7.903 7.903 7.631 0.272 RESID 11 (F): N 116.549 116.549 118.134 -1.585 RESID 11 (F): HA 4.351 4.351 4.541 -0.190 RESID 11 (F): CA 59.844 59.844 60.580 -0.736 RESID 11 (F): CB 38.992 38.992 39.370 -0.378 RESID 11 (F): H 8.353 8.353 8.024 0.329 RESID 12 (R): N 118.598 118.598 119.462 -0.864 RESID 12 (R): HA 4.125 4.125 4.186 -0.061 RESID 12 (R): CA 57.755 57.755 58.488 -0.733 RESID 12 (R): CB 29.799 29.799 29.956 -0.157 RESID 12 (R): H 8.054 8.054 8.131 -0.077 RESID 13 (K): N 118.191 118.191 118.881 -0.690 RESID 13 (K): HA 4.107 4.107 4.072 0.035 RESID 13 (K): CA 56.948 56.948 58.792 -1.844 RESID 13 (K): CB 32.384 32.384 32.347 0.037 RESID 13 (K): H 7.985 7.985 8.091 -0.106 RESID 14 (H): N 116.316 116.316 115.578 0.738 RESID 14 (H): HA 4.630 4.630 4.445 0.185 RESID 14 (H): CA 56.438 56.438 57.527 -1.089 RESID 14 (H): CB 30.785 30.785 30.714 0.071 RESID 14 (H): H 7.824 7.824 7.826 -0.002 RESID 15 (I): N 119.074 119.074 120.739 -1.665 RESID 15 (I): HA 4.314 4.314 3.863 0.451 RESID 15 (I): CA 60.556 60.556 64.202 -3.646 RESID 15 (I): CB 37.867 37.867 38.187 -0.320 RESID 15 (I): H 7.857 7.857 8.347 -0.490 N HA C CA CB H RESID 3 (F): -2.441 -0.008 ----- 2.141 -0.781 0.659 RESID 4 (R): 0.578 0.042 ----- -0.127 -0.506 0.641 RESID 5 (R): 0.191 0.163 ----- -0.564 0.117 0.264 RESID 6 (Y): 1.751 ----- ----- ----- 0.102 0.705 RESID 7 (L): -1.154 0.242 ----- -0.007 -0.015 0.654 RESID 8 (S): -1.691 0.002 ----- -0.424 -0.844 0.136 RESID 9 (V): 1.204 -0.044 ----- -0.732 -0.017 -0.585 RESID 10 (F): -1.192 -0.080 ----- -1.049 -0.257 0.272 RESID 11 (F): -1.585 -0.190 ----- -0.736 -0.378 0.329 RESID 12 (R): -0.864 -0.061 ----- -0.733 -0.157 -0.077 RESID 13 (K): -0.690 0.035 ----- -1.844 0.037 -0.106 RESID 14 (H): 0.738 0.185 ----- -1.089 0.071 -0.002 RESID 15 (I): -1.665 0.451 ----- -3.646 -0.320 -0.490 DATA CS_STAT_INFO N RMS: 1.345 ppm Count: 13 Average Difference: 0.525 +/- 1.289 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 13 Average Difference: -0.025 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 13 Average Difference: 0.543 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 0.388 ppm Count: 14 Average Difference: 0.182 +/- 0.355 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 13 Average Difference: -0.185 +/- 0.428 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.050 0.158 RESID 2 (K): CA 57.604 57.604 58.543 -0.939 RESID 2 (K): CB 32.800 32.800 32.172 0.628 RESID 3 (F): N 120.909 120.909 121.347 -0.438 RESID 3 (F): HA 4.416 4.416 4.571 -0.155 RESID 3 (F): CA 60.640 60.640 59.120 1.520 RESID 3 (F): CB 38.442 38.442 38.797 -0.355 RESID 3 (F): H 8.980 8.980 7.945 1.035 RESID 4 (R): N 119.516 119.516 119.935 -0.419 RESID 4 (R): HA 3.864 3.864 3.819 0.045 RESID 4 (R): CA 59.263 59.263 59.157 0.106 RESID 4 (R): CB 29.457 29.457 29.522 -0.065 RESID 4 (R): H 8.986 8.986 8.390 0.596 RESID 5 (R): N 119.466 119.466 118.963 0.503 RESID 5 (R): HA 4.125 4.125 4.024 0.101 RESID 5 (R): CA 58.426 58.426 58.944 -0.519 RESID 5 (R): CB 29.266 29.266 29.262 0.003 RESID 5 (R): H 7.997 7.997 7.763 0.234 RESID 6 (Y): N 118.856 118.856 117.279 1.577 RESID 6 (Y): CB 37.706 37.706 37.576 0.130 RESID 6 (Y): H 7.995 7.995 7.433 0.562 RESID 7 (L): N 117.830 117.830 117.559 0.271 RESID 7 (L): HA 4.136 4.136 3.920 0.216 RESID 7 (L): CA 57.261 57.261 56.497 0.764 RESID 7 (L): CB 41.612 41.612 41.498 0.114 RESID 7 (L): H 8.106 8.106 7.098 1.008 RESID 8 (S): N 113.703 113.703 115.378 -1.675 RESID 8 (S): HA 4.191 4.191 4.404 -0.213 RESID 8 (S): CA 61.537 61.537 61.016 0.521 RESID 8 (S): CB 62.607 62.607 63.638 -1.031 RESID 8 (S): H 8.090 8.090 8.039 0.051 RESID 9 (V): N 120.306 120.306 118.991 1.315 RESID 9 (V): HA 3.719 3.719 3.761 -0.042 RESID 9 (V): CA 65.380 65.380 66.167 -0.787 RESID 9 (V): CB 31.412 31.412 31.494 -0.082 RESID 9 (V): H 7.756 7.756 8.533 -0.777 RESID 10 (F): N 119.347 119.347 119.376 -0.029 RESID 10 (F): HA 4.214 4.214 4.308 -0.094 RESID 10 (F): CA 60.757 60.757 60.654 0.103 RESID 10 (F): CB 39.205 39.205 38.602 0.603 RESID 10 (F): H 7.903 7.903 7.937 -0.034 RESID 11 (F): N 116.549 116.549 117.546 -0.997 RESID 11 (F): HA 4.351 4.351 4.347 0.004 RESID 11 (F): CA 59.844 59.844 61.369 -1.525 RESID 11 (F): CB 38.992 38.992 38.790 0.202 RESID 11 (F): H 8.353 8.353 8.672 -0.319 RESID 12 (R): N 118.598 118.598 119.324 -0.726 RESID 12 (R): HA 4.125 4.125 4.278 -0.153 RESID 12 (R): CA 57.755 57.755 57.626 0.130 RESID 12 (R): CB 29.799 29.799 30.038 -0.239 RESID 12 (R): H 8.054 8.054 7.827 0.227 RESID 13 (K): N 118.191 118.191 117.895 0.296 RESID 13 (K): HA 4.107 4.107 4.239 -0.132 RESID 13 (K): CA 56.948 56.948 57.896 -0.948 RESID 13 (K): CB 32.384 32.384 32.610 -0.226 RESID 13 (K): H 7.985 7.985 8.313 -0.328 RESID 14 (H): N 116.316 116.316 116.285 0.031 RESID 14 (H): HA 4.630 4.630 4.477 0.153 RESID 14 (H): CA 56.438 56.438 58.042 -1.605 RESID 14 (H): CB 30.785 30.785 31.404 -0.619 RESID 14 (H): H 7.824 7.824 7.661 0.163 RESID 15 (I): N 119.074 119.074 120.447 -1.373 RESID 15 (I): HA 4.314 4.314 3.992 0.322 RESID 15 (I): CA 60.556 60.556 63.682 -3.126 RESID 15 (I): CB 37.867 37.867 38.483 -0.616 RESID 15 (I): H 7.857 7.857 8.228 -0.371 N HA C CA CB H RESID 3 (F): -0.438 -0.155 ----- 1.520 -0.355 1.035 RESID 4 (R): -0.419 0.045 ----- 0.106 -0.065 0.596 RESID 5 (R): 0.503 0.101 ----- -0.519 0.003 0.234 RESID 6 (Y): 1.577 ----- ----- ----- 0.130 0.562 RESID 7 (L): 0.271 0.216 ----- 0.764 0.114 1.008 RESID 8 (S): -1.675 -0.213 ----- 0.521 -1.031 0.051 RESID 9 (V): 1.315 -0.042 ----- -0.787 -0.082 -0.777 RESID 10 (F): -0.029 -0.094 ----- 0.103 0.603 -0.034 RESID 11 (F): -0.997 0.004 ----- -1.525 0.202 -0.319 RESID 12 (R): -0.726 -0.153 ----- 0.130 -0.239 0.227 RESID 13 (K): 0.296 -0.132 ----- -0.948 -0.226 -0.328 RESID 14 (H): 0.031 0.153 ----- -1.605 -0.619 0.163 RESID 15 (I): -1.373 0.322 ----- -3.126 -0.616 -0.371 DATA CS_STAT_INFO N RMS: 0.929 ppm Count: 13 Average Difference: 0.128 +/- 0.957 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 13 Average Difference: -0.016 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 13 Average Difference: 0.485 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 0.455 ppm Count: 14 Average Difference: 0.111 +/- 0.458 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 13 Average Difference: -0.158 +/- 0.542 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.391 -0.183 RESID 2 (K): CA 57.604 57.604 55.940 1.664 RESID 2 (K): CB 32.800 32.800 32.790 0.010 RESID 3 (F): N 120.909 120.909 121.188 -0.279 RESID 3 (F): HA 4.416 4.416 4.076 0.340 RESID 3 (F): CA 60.640 60.640 60.037 0.603 RESID 3 (F): CB 38.442 38.442 38.454 -0.012 RESID 3 (F): H 8.980 8.980 8.537 0.443 RESID 4 (R): N 119.516 119.516 118.619 0.897 RESID 4 (R): HA 3.864 3.864 4.021 -0.157 RESID 4 (R): CA 59.263 59.263 58.523 0.740 RESID 4 (R): CB 29.457 29.457 29.314 0.143 RESID 4 (R): H 8.986 8.986 7.475 1.511 RESID 5 (R): N 119.466 119.466 118.861 0.605 RESID 5 (R): HA 4.125 4.125 4.254 -0.129 RESID 5 (R): CA 58.426 58.426 57.638 0.788 RESID 5 (R): CB 29.266 29.266 29.644 -0.378 RESID 5 (R): H 7.997 7.997 7.477 0.520 RESID 6 (Y): N 118.856 118.856 118.288 0.568 RESID 6 (Y): CB 37.706 37.706 37.811 -0.105 RESID 6 (Y): H 7.995 7.995 7.713 0.282 RESID 7 (L): N 117.830 117.830 117.061 0.769 RESID 7 (L): HA 4.136 4.136 4.358 -0.222 RESID 7 (L): CA 57.261 57.261 57.002 0.259 RESID 7 (L): CB 41.612 41.612 40.920 0.692 RESID 7 (L): H 8.106 8.106 7.656 0.450 RESID 8 (S): N 113.703 113.703 114.998 -1.295 RESID 8 (S): HA 4.191 4.191 4.563 -0.372 RESID 8 (S): CA 61.537 61.537 61.235 0.302 RESID 8 (S): CB 62.607 62.607 64.381 -1.774 RESID 8 (S): H 8.090 8.090 7.824 0.266 RESID 9 (V): N 120.306 120.306 119.973 0.333 RESID 9 (V): HA 3.719 3.719 3.727 -0.008 RESID 9 (V): CA 65.380 65.380 66.164 -0.784 RESID 9 (V): CB 31.412 31.412 31.261 0.152 RESID 9 (V): H 7.756 7.756 8.514 -0.758 RESID 10 (F): N 119.347 119.347 121.545 -2.198 RESID 10 (F): HA 4.214 4.214 4.190 0.024 RESID 10 (F): CA 60.757 60.757 60.537 0.220 RESID 10 (F): CB 39.205 39.205 38.992 0.213 RESID 10 (F): H 7.903 7.903 7.748 0.155 RESID 11 (F): N 116.549 116.549 117.201 -0.652 RESID 11 (F): HA 4.351 4.351 4.073 0.278 RESID 11 (F): CA 59.844 59.844 61.178 -1.335 RESID 11 (F): CB 38.992 38.992 38.916 0.076 RESID 11 (F): H 8.353 8.353 8.411 -0.058 RESID 12 (R): N 118.598 118.598 119.454 -0.856 RESID 12 (R): HA 4.125 4.125 4.240 -0.115 RESID 12 (R): CA 57.755 57.755 57.633 0.122 RESID 12 (R): CB 29.799 29.799 30.024 -0.225 RESID 12 (R): H 8.054 8.054 7.669 0.385 RESID 13 (K): N 118.191 118.191 117.916 0.275 RESID 13 (K): HA 4.107 4.107 4.224 -0.117 RESID 13 (K): CA 56.948 56.948 58.351 -1.403 RESID 13 (K): CB 32.384 32.384 32.868 -0.484 RESID 13 (K): H 7.985 7.985 8.277 -0.292 RESID 14 (H): N 116.316 116.316 116.378 -0.062 RESID 14 (H): HA 4.630 4.630 4.383 0.247 RESID 14 (H): CA 56.438 56.438 57.865 -1.427 RESID 14 (H): CB 30.785 30.785 31.258 -0.473 RESID 14 (H): H 7.824 7.824 7.582 0.242 RESID 15 (I): N 119.074 119.074 120.322 -1.248 RESID 15 (I): HA 4.314 4.314 3.947 0.367 RESID 15 (I): CA 60.556 60.556 63.539 -2.983 RESID 15 (I): CB 37.867 37.867 38.453 -0.585 RESID 15 (I): H 7.857 7.857 8.102 -0.245 N HA C CA CB H RESID 3 (F): -0.279 0.340 ----- 0.603 -0.012 0.443 RESID 4 (R): 0.897 -0.157 ----- 0.740 0.143 1.511 RESID 5 (R): 0.605 -0.129 ----- 0.788 -0.378 0.520 RESID 6 (Y): 0.568 ----- ----- ----- -0.105 0.282 RESID 7 (L): 0.769 -0.222 ----- 0.259 0.692 0.450 RESID 8 (S): -1.295 -0.372 ----- 0.302 -1.774 0.266 RESID 9 (V): 0.333 -0.008 ----- -0.784 0.152 -0.758 RESID 10 (F): -2.198 0.024 ----- 0.220 0.213 0.155 RESID 11 (F): -0.652 0.278 ----- -1.335 0.076 -0.058 RESID 12 (R): -0.856 -0.115 ----- 0.122 -0.225 0.385 RESID 13 (K): 0.275 -0.117 ----- -1.403 -0.484 -0.292 RESID 14 (H): -0.062 0.247 ----- -1.427 -0.473 0.242 RESID 15 (I): -1.248 0.367 ----- -2.983 -0.585 -0.245 DATA CS_STAT_INFO N RMS: 0.944 ppm Count: 13 Average Difference: 0.242 +/- 0.949 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 13 Average Difference: 0.004 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 13 Average Difference: 0.249 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 14 Average Difference: 0.196 +/- 0.567 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 13 Average Difference: -0.223 +/- 0.533 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.208 4.208 4.652 -0.444 RESID 2 (K): CA 57.604 57.604 55.931 1.673 RESID 2 (K): CB 32.800 32.800 32.241 0.559 RESID 3 (F): N 120.909 120.909 121.738 -0.829 RESID 3 (F): HA 4.416 4.416 4.584 -0.168 RESID 3 (F): CA 60.640 60.640 59.596 1.044 RESID 3 (F): CB 38.442 38.442 40.102 -1.660 RESID 3 (F): H 8.980 8.980 8.472 0.508 RESID 4 (R): N 119.516 119.516 119.761 -0.245 RESID 4 (R): HA 3.864 3.864 4.091 -0.227 RESID 4 (R): CA 59.263 59.263 57.943 1.320 RESID 4 (R): CB 29.457 29.457 29.267 0.190 RESID 4 (R): H 8.986 8.986 8.512 0.474 RESID 5 (R): N 119.466 119.466 120.018 -0.552 RESID 5 (R): HA 4.125 4.125 4.030 0.095 RESID 5 (R): CA 58.426 58.426 59.181 -0.755 RESID 5 (R): CB 29.266 29.266 28.912 0.354 RESID 5 (R): H 7.997 7.997 8.516 -0.519 RESID 6 (Y): N 118.856 118.856 116.273 2.583 RESID 6 (Y): CB 37.706 37.706 37.616 0.090 RESID 6 (Y): H 7.995 7.995 7.452 0.543 RESID 7 (L): N 117.830 117.830 117.882 -0.052 RESID 7 (L): HA 4.136 4.136 4.475 -0.339 RESID 7 (L): CA 57.261 57.261 57.311 -0.050 RESID 7 (L): CB 41.612 41.612 42.019 -0.407 RESID 7 (L): H 8.106 8.106 7.222 0.884 RESID 8 (S): N 113.703 113.703 115.051 -1.348 RESID 8 (S): HA 4.191 4.191 4.518 -0.327 RESID 8 (S): CA 61.537 61.537 61.121 0.416 RESID 8 (S): CB 62.607 62.607 63.632 -1.024 RESID 8 (S): H 8.090 8.090 7.896 0.194 RESID 9 (V): N 120.306 120.306 120.480 -0.174 RESID 9 (V): HA 3.719 3.719 3.716 0.003 RESID 9 (V): CA 65.380 65.380 65.492 -0.112 RESID 9 (V): CB 31.412 31.412 30.308 1.104 RESID 9 (V): H 7.756 7.756 8.624 -0.868 RESID 10 (F): N 119.347 119.347 119.330 0.017 RESID 10 (F): HA 4.214 4.214 4.210 0.004 RESID 10 (F): CA 60.757 60.757 61.452 -0.695 RESID 10 (F): CB 39.205 39.205 38.648 0.557 RESID 10 (F): H 7.903 7.903 7.758 0.145 RESID 11 (F): N 116.549 116.549 117.629 -1.080 RESID 11 (F): HA 4.351 4.351 4.554 -0.203 RESID 11 (F): CA 59.844 59.844 61.322 -1.478 RESID 11 (F): CB 38.992 38.992 39.144 -0.152 RESID 11 (F): H 8.353 8.353 8.489 -0.136 RESID 12 (R): N 118.598 118.598 119.423 -0.825 RESID 12 (R): HA 4.125 4.125 4.272 -0.147 RESID 12 (R): CA 57.755 57.755 57.392 0.363 RESID 12 (R): CB 29.799 29.799 29.958 -0.159 RESID 12 (R): H 8.054 8.054 7.840 0.214 RESID 13 (K): N 118.191 118.191 117.836 0.355 RESID 13 (K): HA 4.107 4.107 4.195 -0.088 RESID 13 (K): CA 56.948 56.948 57.928 -0.980 RESID 13 (K): CB 32.384 32.384 32.447 -0.063 RESID 13 (K): H 7.985 7.985 8.257 -0.272 RESID 14 (H): N 116.316 116.316 116.363 -0.047 RESID 14 (H): HA 4.630 4.630 4.567 0.063 RESID 14 (H): CA 56.438 56.438 57.893 -1.455 RESID 14 (H): CB 30.785 30.785 30.753 0.032 RESID 14 (H): H 7.824 7.824 7.629 0.195 RESID 15 (I): N 119.074 119.074 120.720 -1.646 RESID 15 (I): HA 4.314 4.314 3.987 0.327 RESID 15 (I): CA 60.556 60.556 63.784 -3.228 RESID 15 (I): CB 37.867 37.867 38.367 -0.500 RESID 15 (I): H 7.857 7.857 8.342 -0.485 N HA C CA CB H RESID 3 (F): -0.829 -0.168 ----- 1.044 -1.660 0.508 RESID 4 (R): -0.245 -0.227 ----- 1.320 0.190 0.474 RESID 5 (R): -0.552 0.095 ----- -0.755 0.354 -0.519 RESID 6 (Y): 2.583 ----- ----- ----- 0.090 0.543 RESID 7 (L): -0.052 -0.339 ----- -0.050 -0.407 0.884 RESID 8 (S): -1.348 -0.327 ----- 0.416 -1.024 0.194 RESID 9 (V): -0.174 0.003 ----- -0.112 1.104 -0.868 RESID 10 (F): 0.017 0.004 ----- -0.695 0.557 0.145 RESID 11 (F): -1.080 -0.203 ----- -1.478 -0.152 -0.136 RESID 12 (R): -0.825 -0.147 ----- 0.363 -0.159 0.214 RESID 13 (K): 0.355 -0.088 ----- -0.980 -0.063 -0.272 RESID 14 (H): -0.047 0.063 ----- -1.455 0.032 0.195 RESID 15 (I): -1.646 0.327 ----- -3.228 -0.500 -0.485 DATA CS_STAT_INFO N RMS: 1.047 ppm Count: 13 Average Difference: 0.296 +/- 1.046 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 13 Average Difference: 0.112 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 13 Average Difference: 0.303 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 0.670 ppm Count: 14 Average Difference: 0.077 +/- 0.691 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 13 Average Difference: -0.067 +/- 0.499 ppm