For BMRB entry 19829: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.637 -0.535 RESID 2 (K): CA 55.784 55.784 56.897 -1.113 RESID 2 (K): CB 32.422 32.422 33.351 -0.929 RESID 3 (F): N 122.251 122.251 120.938 1.313 RESID 3 (F): HA 4.389 4.389 5.000 -0.611 RESID 3 (F): CA 57.120 57.120 57.046 0.074 RESID 3 (F): CB 38.819 38.819 39.445 -0.626 RESID 3 (F): H 8.304 8.304 8.313 -0.009 RESID 4 (R): N 124.460 124.460 121.333 3.127 RESID 4 (R): HA 4.022 4.022 4.170 -0.148 RESID 4 (R): CA 55.240 55.240 54.900 0.340 RESID 4 (R): CB 30.166 30.166 29.089 1.077 RESID 4 (R): H 8.107 8.107 8.057 0.050 RESID 5 (R): N 123.055 123.055 114.574 8.481 RESID 5 (R): HA 4.007 4.007 4.186 -0.179 RESID 5 (R): CB 30.181 30.181 29.473 0.708 RESID 5 (R): H 8.138 8.138 7.557 0.581 RESID 6 (Y): N 121.633 121.633 117.944 3.689 RESID 6 (Y): HA 4.384 4.384 4.545 -0.161 RESID 6 (Y): CA 57.103 57.103 59.822 -2.719 RESID 6 (Y): H 8.157 8.157 7.323 0.834 RESID 7 (L): N 124.288 124.288 119.062 5.226 RESID 7 (L): HA 4.167 4.167 4.416 -0.249 RESID 7 (L): CA 54.203 54.203 56.390 -2.187 RESID 7 (L): H 8.028 8.028 8.634 -0.606 RESID 8 (S): N 117.094 117.094 113.695 3.399 RESID 8 (S): HA 4.214 4.214 4.121 0.093 RESID 8 (S): CA 57.600 57.600 60.648 -3.048 RESID 8 (S): H 8.124 8.124 8.176 -0.052 RESID 9 (V): N 121.580 121.580 117.559 4.021 RESID 9 (V): HA 3.841 3.841 4.230 -0.389 RESID 9 (V): CA 61.986 61.986 63.108 -1.122 RESID 9 (V): CB 31.851 31.851 32.611 -0.760 RESID 9 (V): H 7.958 7.958 7.490 0.468 RESID 10 (F): N 123.076 123.076 122.615 0.461 RESID 10 (F): HA 4.357 4.357 4.475 -0.118 RESID 10 (F): H 8.020 8.020 7.925 0.095 RESID 11 (F): N 122.150 122.150 117.510 4.640 RESID 11 (F): HA 4.355 4.355 4.521 -0.166 RESID 11 (F): CA 57.157 57.157 58.757 -1.600 RESID 11 (F): H 7.921 7.921 8.784 -0.863 RESID 12 (R): N 123.435 123.435 118.475 4.960 RESID 12 (R): HA 4.021 4.021 4.244 -0.223 RESID 12 (R): CB 30.049 30.049 29.912 0.137 RESID 12 (R): H 7.937 7.937 7.398 0.539 RESID 13 (K): N 123.050 123.050 120.672 2.378 RESID 13 (K): HA 4.010 4.010 4.167 -0.157 RESID 13 (K): CA 55.548 55.548 56.915 -1.367 RESID 13 (K): CB 32.423 32.423 30.786 1.637 RESID 13 (K): H 8.132 8.132 7.600 0.532 RESID 14 (H): N 121.316 121.316 119.279 2.037 RESID 14 (H): HA 4.497 4.497 4.584 -0.087 RESID 14 (H): CA 54.924 54.924 57.787 -2.863 RESID 14 (H): CB 29.102 29.102 31.396 -2.294 RESID 14 (H): H 8.398 8.398 8.570 -0.172 RESID 15 (I): N 124.029 124.029 119.237 4.792 RESID 15 (I): HA 4.044 4.044 4.369 -0.325 RESID 15 (I): CA 60.543 60.543 62.416 -1.873 RESID 15 (I): CB 38.059 38.059 39.211 -1.152 RESID 15 (I): H 8.151 8.151 8.561 -0.410 N HA C CA CB H RESID 3 (F): 1.313 -0.611 ----- 0.074 -0.626 -0.009 RESID 4 (R): 3.127 -0.148 ----- 0.340 1.077 0.050 RESID 5 (R): 8.481 -0.179 ----- ----- 0.708 0.581 RESID 6 (Y): 3.689 -0.161 ----- -2.719 ----- 0.834 RESID 7 (L): 5.226 -0.249 ----- -2.187 ----- -0.606 RESID 8 (S): 3.399 0.093 ----- -3.048 ----- -0.052 RESID 9 (V): 4.021 -0.389 ----- -1.122 -0.760 0.468 RESID 10 (F): 0.461 -0.118 ----- ----- ----- 0.095 RESID 11 (F): 4.640 -0.166 ----- -1.600 ----- -0.863 RESID 12 (R): 4.960 -0.223 ----- ----- 0.137 0.539 RESID 13 (K): 2.378 -0.157 ----- -1.367 1.637 0.532 RESID 14 (H): 2.037 -0.087 ----- -2.863 -2.294 -0.172 RESID 15 (I): 4.792 -0.325 ----- -1.873 -1.152 -0.410 DATA CS_STAT_INFO N RMS: 4.217 ppm Count: 13 Average Difference: -3.733 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 14 Average Difference: 0.233 +/- 0.183 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: 1.912 ppm Count: 11 Average Difference: 1.589 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 9 Average Difference: 0.245 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 13 Average Difference: -0.076 +/- 0.506 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.425 -0.323 RESID 2 (K): CA 55.784 55.784 56.300 -0.516 RESID 2 (K): CB 32.422 32.422 32.751 -0.329 RESID 3 (F): N 122.251 122.251 117.910 4.341 RESID 3 (F): HA 4.389 4.389 4.953 -0.564 RESID 3 (F): CA 57.120 57.120 56.821 0.299 RESID 3 (F): CB 38.819 38.819 39.484 -0.665 RESID 3 (F): H 8.304 8.304 7.639 0.665 RESID 4 (R): N 124.460 124.460 121.463 2.997 RESID 4 (R): HA 4.022 4.022 4.185 -0.163 RESID 4 (R): CA 55.240 55.240 56.194 -0.953 RESID 4 (R): CB 30.166 30.166 28.548 1.618 RESID 4 (R): H 8.107 8.107 8.230 -0.123 RESID 5 (R): N 123.055 123.055 119.115 3.940 RESID 5 (R): HA 4.007 4.007 4.407 -0.400 RESID 5 (R): CB 30.181 30.181 29.908 0.273 RESID 5 (R): H 8.138 8.138 7.892 0.246 RESID 6 (Y): N 121.633 121.633 119.020 2.613 RESID 6 (Y): HA 4.384 4.384 4.698 -0.314 RESID 6 (Y): CA 57.103 57.103 58.177 -1.074 RESID 6 (Y): H 8.157 8.157 8.068 0.089 RESID 7 (L): N 124.288 124.288 120.928 3.360 RESID 7 (L): HA 4.167 4.167 4.298 -0.131 RESID 7 (L): CA 54.203 54.203 55.630 -1.427 RESID 7 (L): H 8.028 8.028 7.843 0.185 RESID 8 (S): N 117.094 117.094 114.571 2.523 RESID 8 (S): HA 4.214 4.214 4.396 -0.182 RESID 8 (S): CA 57.600 57.600 60.424 -2.824 RESID 8 (S): H 8.124 8.124 7.776 0.348 RESID 9 (V): N 121.580 121.580 116.094 5.486 RESID 9 (V): HA 3.841 3.841 4.147 -0.306 RESID 9 (V): CA 61.986 61.986 63.083 -1.097 RESID 9 (V): CB 31.851 31.851 32.634 -0.783 RESID 9 (V): H 7.958 7.958 7.409 0.549 RESID 10 (F): N 123.076 123.076 117.995 5.081 RESID 10 (F): HA 4.357 4.357 4.485 -0.128 RESID 10 (F): H 8.020 8.020 7.431 0.589 RESID 11 (F): N 122.150 122.150 117.549 4.601 RESID 11 (F): HA 4.355 4.355 4.300 0.055 RESID 11 (F): CA 57.157 57.157 60.963 -3.806 RESID 11 (F): H 7.921 7.921 7.849 0.072 RESID 12 (R): N 123.435 123.435 118.255 5.180 RESID 12 (R): HA 4.021 4.021 4.369 -0.348 RESID 12 (R): CB 30.049 30.049 28.079 1.970 RESID 12 (R): H 7.937 7.937 8.389 -0.452 RESID 13 (K): N 123.050 123.050 119.455 3.595 RESID 13 (K): HA 4.010 4.010 4.408 -0.398 RESID 13 (K): CA 55.548 55.548 57.515 -1.967 RESID 13 (K): CB 32.423 32.423 33.963 -1.540 RESID 13 (K): H 8.132 8.132 8.477 -0.345 RESID 14 (H): N 121.316 121.316 120.232 1.084 RESID 14 (H): HA 4.497 4.497 4.388 0.109 RESID 14 (H): CA 54.924 54.924 58.032 -3.108 RESID 14 (H): CB 29.102 29.102 30.106 -1.004 RESID 14 (H): H 8.398 8.398 8.311 0.087 RESID 15 (I): N 124.029 124.029 118.947 5.082 RESID 15 (I): HA 4.044 4.044 3.944 0.100 RESID 15 (I): CA 60.543 60.543 62.054 -1.511 RESID 15 (I): CB 38.059 38.059 38.439 -0.380 RESID 15 (I): H 8.151 8.151 8.328 -0.177 N HA C CA CB H RESID 3 (F): 4.341 -0.564 ----- 0.299 -0.665 0.665 RESID 4 (R): 2.997 -0.163 ----- -0.953 1.618 -0.123 RESID 5 (R): 3.940 -0.400 ----- ----- 0.273 0.246 RESID 6 (Y): 2.613 -0.314 ----- -1.074 ----- 0.089 RESID 7 (L): 3.360 -0.131 ----- -1.427 ----- 0.185 RESID 8 (S): 2.523 -0.182 ----- -2.824 ----- 0.348 RESID 9 (V): 5.486 -0.306 ----- -1.097 -0.783 0.549 RESID 10 (F): 5.081 -0.128 ----- ----- ----- 0.589 RESID 11 (F): 4.601 0.055 ----- -3.806 ----- 0.072 RESID 12 (R): 5.180 -0.348 ----- ----- 1.970 -0.452 RESID 13 (K): 3.595 -0.398 ----- -1.967 -1.540 -0.345 RESID 14 (H): 1.084 0.109 ----- -3.108 -1.004 0.087 RESID 15 (I): 5.082 0.100 ----- -1.511 -0.380 -0.177 DATA CS_STAT_INFO N RMS: 4.035 ppm Count: 13 Average Difference: -3.837 +/- 1.299 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 14 Average Difference: 0.214 +/- 0.202 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: 1.998 ppm Count: 11 Average Difference: 1.635 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 9 Average Difference: 0.093 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 13 Average Difference: -0.133 +/- 0.350 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.474 -0.372 RESID 2 (K): CA 55.784 55.784 55.946 -0.162 RESID 2 (K): CB 32.422 32.422 33.263 -0.841 RESID 3 (F): N 122.251 122.251 122.326 -0.075 RESID 3 (F): HA 4.389 4.389 4.451 -0.062 RESID 3 (F): CA 57.120 57.120 57.481 -0.361 RESID 3 (F): CB 38.819 38.819 39.795 -0.976 RESID 3 (F): H 8.304 8.304 8.387 -0.083 RESID 4 (R): N 124.460 124.460 118.904 5.556 RESID 4 (R): HA 4.022 4.022 4.177 -0.155 RESID 4 (R): CA 55.240 55.240 56.924 -1.684 RESID 4 (R): CB 30.166 30.166 29.268 0.898 RESID 4 (R): H 8.107 8.107 8.684 -0.577 RESID 5 (R): N 123.055 123.055 118.416 4.639 RESID 5 (R): HA 4.007 4.007 4.336 -0.329 RESID 5 (R): CB 30.181 30.181 30.024 0.157 RESID 5 (R): H 8.138 8.138 8.327 -0.189 RESID 6 (Y): N 121.633 121.633 118.489 3.144 RESID 6 (Y): HA 4.384 4.384 4.826 -0.442 RESID 6 (Y): CA 57.103 57.103 59.528 -2.425 RESID 6 (Y): H 8.157 8.157 7.740 0.417 RESID 7 (L): N 124.288 124.288 120.555 3.733 RESID 7 (L): HA 4.167 4.167 4.771 -0.604 RESID 7 (L): CA 54.203 54.203 56.749 -2.546 RESID 7 (L): H 8.028 8.028 8.366 -0.338 RESID 8 (S): N 117.094 117.094 114.423 2.671 RESID 8 (S): HA 4.214 4.214 4.363 -0.149 RESID 8 (S): CA 57.600 57.600 60.875 -3.275 RESID 8 (S): H 8.124 8.124 8.505 -0.381 RESID 9 (V): N 121.580 121.580 114.340 7.240 RESID 9 (V): HA 3.841 3.841 4.356 -0.515 RESID 9 (V): CA 61.986 61.986 63.187 -1.201 RESID 9 (V): CB 31.851 31.851 32.434 -0.583 RESID 9 (V): H 7.958 7.958 7.467 0.491 RESID 10 (F): N 123.076 123.076 120.664 2.412 RESID 10 (F): HA 4.357 4.357 4.473 -0.116 RESID 10 (F): H 8.020 8.020 7.965 0.055 RESID 11 (F): N 122.150 122.150 117.388 4.762 RESID 11 (F): HA 4.355 4.355 4.398 -0.043 RESID 11 (F): CA 57.157 57.157 61.103 -3.946 RESID 11 (F): H 7.921 7.921 7.982 -0.061 RESID 12 (R): N 123.435 123.435 120.570 2.865 RESID 12 (R): HA 4.021 4.021 4.291 -0.270 RESID 12 (R): CB 30.049 30.049 28.386 1.663 RESID 12 (R): H 7.937 7.937 7.803 0.134 RESID 13 (K): N 123.050 123.050 119.253 3.797 RESID 13 (K): HA 4.010 4.010 4.360 -0.350 RESID 13 (K): CA 55.548 55.548 56.448 -0.900 RESID 13 (K): CB 32.423 32.423 33.202 -0.779 RESID 13 (K): H 8.132 8.132 8.278 -0.146 RESID 14 (H): N 121.316 121.316 116.227 5.089 RESID 14 (H): HA 4.497 4.497 4.539 -0.042 RESID 14 (H): CA 54.924 54.924 57.125 -2.201 RESID 14 (H): CB 29.102 29.102 30.760 -1.658 RESID 14 (H): H 8.398 8.398 8.199 0.199 RESID 15 (I): N 124.029 124.029 120.205 3.824 RESID 15 (I): HA 4.044 4.044 4.205 -0.161 RESID 15 (I): CA 60.543 60.543 62.658 -2.115 RESID 15 (I): CB 38.059 38.059 38.526 -0.467 RESID 15 (I): H 8.151 8.151 8.724 -0.573 N HA C CA CB H RESID 3 (F): -0.075 -0.062 ----- -0.361 -0.976 -0.083 RESID 4 (R): 5.556 -0.155 ----- -1.684 0.898 -0.577 RESID 5 (R): 4.639 -0.329 ----- ----- 0.157 -0.189 RESID 6 (Y): 3.144 -0.442 ----- -2.425 ----- 0.417 RESID 7 (L): 3.733 -0.604 ----- -2.546 ----- -0.338 RESID 8 (S): 2.671 -0.149 ----- -3.275 ----- -0.381 RESID 9 (V): 7.240 -0.515 ----- -1.201 -0.583 0.491 RESID 10 (F): 2.412 -0.116 ----- ----- ----- 0.055 RESID 11 (F): 4.762 -0.043 ----- -3.946 ----- -0.061 RESID 12 (R): 2.865 -0.270 ----- ----- 1.663 0.134 RESID 13 (K): 3.797 -0.350 ----- -0.900 -0.779 -0.146 RESID 14 (H): 5.089 -0.042 ----- -2.201 -1.658 0.199 RESID 15 (I): 3.824 -0.161 ----- -2.115 -0.467 -0.573 DATA CS_STAT_INFO N RMS: 4.182 ppm Count: 13 Average Difference: -3.820 +/- 1.773 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 14 Average Difference: 0.258 +/- 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: 2.200 ppm Count: 11 Average Difference: 1.892 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 9 Average Difference: 0.287 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 13 Average Difference: 0.081 +/- 0.339 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.867 -0.765 RESID 2 (K): CA 55.784 55.784 56.117 -0.333 RESID 2 (K): CB 32.422 32.422 33.433 -1.011 RESID 3 (F): N 122.251 122.251 116.669 5.582 RESID 3 (F): HA 4.389 4.389 4.777 -0.388 RESID 3 (F): CA 57.120 57.120 57.206 -0.086 RESID 3 (F): CB 38.819 38.819 40.225 -1.406 RESID 3 (F): H 8.304 8.304 8.329 -0.025 RESID 4 (R): N 124.460 124.460 123.317 1.143 RESID 4 (R): HA 4.022 4.022 4.296 -0.274 RESID 4 (R): CA 55.240 55.240 55.487 -0.247 RESID 4 (R): CB 30.166 30.166 28.082 2.084 RESID 4 (R): H 8.107 8.107 8.300 -0.193 RESID 5 (R): N 123.055 123.055 118.149 4.906 RESID 5 (R): HA 4.007 4.007 4.488 -0.481 RESID 5 (R): CB 30.181 30.181 30.562 -0.381 RESID 5 (R): H 8.138 8.138 7.579 0.559 RESID 6 (Y): N 121.633 121.633 117.942 3.691 RESID 6 (Y): HA 4.384 4.384 4.751 -0.367 RESID 6 (Y): CA 57.103 57.103 58.187 -1.084 RESID 6 (Y): H 8.157 8.157 8.125 0.032 RESID 7 (L): N 124.288 124.288 120.573 3.715 RESID 7 (L): HA 4.167 4.167 4.004 0.163 RESID 7 (L): CA 54.203 54.203 56.605 -2.402 RESID 7 (L): H 8.028 8.028 7.850 0.178 RESID 8 (S): N 117.094 117.094 114.108 2.986 RESID 8 (S): HA 4.214 4.214 4.252 -0.038 RESID 8 (S): CA 57.600 57.600 60.605 -3.005 RESID 8 (S): H 8.124 8.124 8.390 -0.266 RESID 9 (V): N 121.580 121.580 119.233 2.347 RESID 9 (V): HA 3.841 3.841 4.152 -0.311 RESID 9 (V): CA 61.986 61.986 63.171 -1.185 RESID 9 (V): CB 31.851 31.851 32.625 -0.774 RESID 9 (V): H 7.958 7.958 7.402 0.556 RESID 10 (F): N 123.076 123.076 122.494 0.582 RESID 10 (F): HA 4.357 4.357 4.203 0.154 RESID 10 (F): H 8.020 8.020 8.154 -0.134 RESID 11 (F): N 122.150 122.150 115.101 7.049 RESID 11 (F): HA 4.355 4.355 4.558 -0.203 RESID 11 (F): CA 57.157 57.157 59.558 -2.401 RESID 11 (F): H 7.921 7.921 7.735 0.186 RESID 12 (R): N 123.435 123.435 121.110 2.325 RESID 12 (R): HA 4.021 4.021 4.387 -0.366 RESID 12 (R): CB 30.049 30.049 28.537 1.512 RESID 12 (R): H 7.937 7.937 7.755 0.182 RESID 13 (K): N 123.050 123.050 119.131 3.919 RESID 13 (K): HA 4.010 4.010 4.370 -0.360 RESID 13 (K): CA 55.548 55.548 56.300 -0.752 RESID 13 (K): CB 32.423 32.423 32.182 0.241 RESID 13 (K): H 8.132 8.132 7.804 0.328 RESID 14 (H): N 121.316 121.316 116.636 4.680 RESID 14 (H): HA 4.497 4.497 4.540 -0.043 RESID 14 (H): CA 54.924 54.924 57.323 -2.399 RESID 14 (H): CB 29.102 29.102 30.632 -1.530 RESID 14 (H): H 8.398 8.398 8.239 0.159 RESID 15 (I): N 124.029 124.029 118.907 5.122 RESID 15 (I): HA 4.044 4.044 4.309 -0.265 RESID 15 (I): CA 60.543 60.543 62.066 -1.523 RESID 15 (I): CB 38.059 38.059 39.040 -0.981 RESID 15 (I): H 8.151 8.151 8.238 -0.087 N HA C CA CB H RESID 3 (F): 5.582 -0.388 ----- -0.086 -1.406 -0.025 RESID 4 (R): 1.143 -0.274 ----- -0.247 2.084 -0.193 RESID 5 (R): 4.906 -0.481 ----- ----- -0.381 0.559 RESID 6 (Y): 3.691 -0.367 ----- -1.084 ----- 0.032 RESID 7 (L): 3.715 0.163 ----- -2.402 ----- 0.178 RESID 8 (S): 2.986 -0.038 ----- -3.005 ----- -0.266 RESID 9 (V): 2.347 -0.311 ----- -1.185 -0.774 0.556 RESID 10 (F): 0.582 0.154 ----- ----- ----- -0.134 RESID 11 (F): 7.049 -0.203 ----- -2.401 ----- 0.186 RESID 12 (R): 2.325 -0.366 ----- ----- 1.512 0.182 RESID 13 (K): 3.919 -0.360 ----- -0.752 0.241 0.328 RESID 14 (H): 4.680 -0.043 ----- -2.399 -1.530 0.159 RESID 15 (I): 5.122 -0.265 ----- -1.523 -0.981 -0.087 DATA CS_STAT_INFO N RMS: 4.089 ppm Count: 13 Average Difference: -3.696 +/- 1.820 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 14 Average Difference: 0.253 +/- 0.249 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: 1.705 ppm Count: 11 Average Difference: 1.401 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 9 Average Difference: 0.250 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.276 ppm Count: 13 Average Difference: -0.113 +/- 0.262 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.747 -0.645 RESID 2 (K): CA 55.784 55.784 56.129 -0.345 RESID 2 (K): CB 32.422 32.422 32.162 0.260 RESID 3 (F): N 122.251 122.251 120.893 1.358 RESID 3 (F): HA 4.389 4.389 5.168 -0.779 RESID 3 (F): CA 57.120 57.120 57.304 -0.184 RESID 3 (F): CB 38.819 38.819 40.085 -1.266 RESID 3 (F): H 8.304 8.304 8.136 0.168 RESID 4 (R): N 124.460 124.460 118.600 5.860 RESID 4 (R): HA 4.022 4.022 4.056 -0.034 RESID 4 (R): CA 55.240 55.240 56.953 -1.713 RESID 4 (R): CB 30.166 30.166 28.091 2.075 RESID 4 (R): H 8.107 8.107 9.009 -0.902 RESID 5 (R): N 123.055 123.055 115.038 8.017 RESID 5 (R): HA 4.007 4.007 4.282 -0.275 RESID 5 (R): CB 30.181 30.181 29.708 0.473 RESID 5 (R): H 8.138 8.138 8.200 -0.062 RESID 6 (Y): N 121.633 121.633 118.445 3.188 RESID 6 (Y): HA 4.384 4.384 4.757 -0.373 RESID 6 (Y): CA 57.103 57.103 59.279 -2.175 RESID 6 (Y): H 8.157 8.157 7.783 0.374 RESID 7 (L): N 124.288 124.288 121.099 3.189 RESID 7 (L): HA 4.167 4.167 4.748 -0.581 RESID 7 (L): CA 54.203 54.203 57.075 -2.872 RESID 7 (L): H 8.028 8.028 8.493 -0.465 RESID 8 (S): N 117.094 117.094 113.897 3.197 RESID 8 (S): HA 4.214 4.214 4.305 -0.091 RESID 8 (S): CA 57.600 57.600 60.776 -3.176 RESID 8 (S): H 8.124 8.124 8.352 -0.228 RESID 9 (V): N 121.580 121.580 119.160 2.420 RESID 9 (V): HA 3.841 3.841 4.225 -0.384 RESID 9 (V): CA 61.986 61.986 64.099 -2.113 RESID 9 (V): CB 31.851 31.851 33.249 -1.398 RESID 9 (V): H 7.958 7.958 7.506 0.452 RESID 10 (F): N 123.076 123.076 122.392 0.684 RESID 10 (F): HA 4.357 4.357 4.201 0.156 RESID 10 (F): H 8.020 8.020 8.751 -0.731 RESID 11 (F): N 122.150 122.150 116.594 5.556 RESID 11 (F): HA 4.355 4.355 4.202 0.153 RESID 11 (F): CA 57.157 57.157 60.644 -3.487 RESID 11 (F): H 7.921 7.921 7.608 0.313 RESID 12 (R): N 123.435 123.435 119.615 3.820 RESID 12 (R): HA 4.021 4.021 4.086 -0.065 RESID 12 (R): CB 30.049 30.049 28.392 1.657 RESID 12 (R): H 7.937 7.937 8.090 -0.153 RESID 13 (K): N 123.050 123.050 121.217 1.833 RESID 13 (K): HA 4.010 4.010 4.056 -0.046 RESID 13 (K): CA 55.548 55.548 58.245 -2.697 RESID 13 (K): CB 32.423 32.423 32.619 -0.196 RESID 13 (K): H 8.132 8.132 8.074 0.058 RESID 14 (H): N 121.316 121.316 117.904 3.412 RESID 14 (H): HA 4.497 4.497 4.326 0.171 RESID 14 (H): CA 54.924 54.924 58.339 -3.415 RESID 14 (H): CB 29.102 29.102 28.546 0.556 RESID 14 (H): H 8.398 8.398 8.272 0.126 RESID 15 (I): N 124.029 124.029 120.060 3.969 RESID 15 (I): HA 4.044 4.044 4.005 0.039 RESID 15 (I): CA 60.543 60.543 62.337 -1.794 RESID 15 (I): CB 38.059 38.059 38.245 -0.186 RESID 15 (I): H 8.151 8.151 7.688 0.463 N HA C CA CB H RESID 3 (F): 1.358 -0.779 ----- -0.184 -1.266 0.168 RESID 4 (R): 5.860 -0.034 ----- -1.713 2.075 -0.902 RESID 5 (R): 8.017 -0.275 ----- ----- 0.473 -0.062 RESID 6 (Y): 3.188 -0.373 ----- -2.175 ----- 0.374 RESID 7 (L): 3.189 -0.581 ----- -2.872 ----- -0.465 RESID 8 (S): 3.197 -0.091 ----- -3.176 ----- -0.228 RESID 9 (V): 2.420 -0.384 ----- -2.113 -1.398 0.452 RESID 10 (F): 0.684 0.156 ----- ----- ----- -0.731 RESID 11 (F): 5.556 0.153 ----- -3.487 ----- 0.313 RESID 12 (R): 3.820 -0.065 ----- ----- 1.657 -0.153 RESID 13 (K): 1.833 -0.046 ----- -2.697 -0.196 0.058 RESID 14 (H): 3.412 0.171 ----- -3.415 0.556 0.126 RESID 15 (I): 3.969 0.039 ----- -1.794 -0.186 0.463 DATA CS_STAT_INFO N RMS: 4.053 ppm Count: 13 Average Difference: -3.577 +/- 1.983 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 14 Average Difference: 0.197 +/- 0.313 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: 2.430 ppm Count: 11 Average Difference: 2.179 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 9 Average Difference: -0.219 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 13 Average Difference: 0.045 +/- 0.440 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.739 -0.637 RESID 2 (K): CA 55.784 55.784 56.094 -0.310 RESID 2 (K): CB 32.422 32.422 33.372 -0.950 RESID 3 (F): N 122.251 122.251 117.673 4.578 RESID 3 (F): HA 4.389 4.389 4.780 -0.391 RESID 3 (F): CA 57.120 57.120 57.146 -0.026 RESID 3 (F): CB 38.819 38.819 39.898 -1.079 RESID 3 (F): H 8.304 8.304 8.197 0.107 RESID 4 (R): N 124.460 124.460 123.297 1.163 RESID 4 (R): HA 4.022 4.022 4.333 -0.311 RESID 4 (R): CA 55.240 55.240 55.354 -0.114 RESID 4 (R): CB 30.166 30.166 28.295 1.871 RESID 4 (R): H 8.107 8.107 8.337 -0.230 RESID 5 (R): N 123.055 123.055 118.473 4.582 RESID 5 (R): HA 4.007 4.007 4.232 -0.225 RESID 5 (R): CB 30.181 30.181 29.837 0.344 RESID 5 (R): H 8.138 8.138 7.605 0.533 RESID 6 (Y): N 121.633 121.633 116.440 5.193 RESID 6 (Y): HA 4.384 4.384 4.716 -0.332 RESID 6 (Y): CA 57.103 57.103 59.422 -2.319 RESID 6 (Y): H 8.157 8.157 7.885 0.272 RESID 7 (L): N 124.288 124.288 119.057 5.231 RESID 7 (L): HA 4.167 4.167 4.494 -0.327 RESID 7 (L): CA 54.203 54.203 56.591 -2.388 RESID 7 (L): H 8.028 8.028 8.432 -0.404 RESID 8 (S): N 117.094 117.094 113.489 3.605 RESID 8 (S): HA 4.214 4.214 4.309 -0.095 RESID 8 (S): CA 57.600 57.600 60.976 -3.376 RESID 8 (S): H 8.124 8.124 8.430 -0.306 RESID 9 (V): N 121.580 121.580 113.602 7.978 RESID 9 (V): HA 3.841 3.841 4.327 -0.486 RESID 9 (V): CA 61.986 61.986 63.073 -1.087 RESID 9 (V): CB 31.851 31.851 32.902 -1.051 RESID 9 (V): H 7.958 7.958 7.512 0.446 RESID 10 (F): N 123.076 123.076 120.798 2.278 RESID 10 (F): HA 4.357 4.357 4.444 -0.087 RESID 10 (F): H 8.020 8.020 7.678 0.342 RESID 11 (F): N 122.150 122.150 116.761 5.389 RESID 11 (F): HA 4.355 4.355 4.582 -0.228 RESID 11 (F): CA 57.157 57.157 58.664 -1.508 RESID 11 (F): H 7.921 7.921 8.188 -0.267 RESID 12 (R): N 123.435 123.435 118.706 4.729 RESID 12 (R): HA 4.021 4.021 4.431 -0.410 RESID 12 (R): CB 30.049 30.049 29.294 0.755 RESID 12 (R): H 7.937 7.937 7.770 0.167 RESID 13 (K): N 123.050 123.050 119.374 3.676 RESID 13 (K): HA 4.010 4.010 4.256 -0.246 RESID 13 (K): CA 55.548 55.548 57.858 -2.310 RESID 13 (K): CB 32.423 32.423 32.815 -0.391 RESID 13 (K): H 8.132 8.132 8.115 0.017 RESID 14 (H): N 121.316 121.316 118.419 2.897 RESID 14 (H): HA 4.497 4.497 4.411 0.086 RESID 14 (H): CA 54.924 54.924 58.457 -3.533 RESID 14 (H): CB 29.102 29.102 30.025 -0.923 RESID 14 (H): H 8.398 8.398 8.313 0.085 RESID 15 (I): N 124.029 124.029 117.284 6.745 RESID 15 (I): HA 4.044 4.044 4.079 -0.035 RESID 15 (I): CA 60.543 60.543 61.881 -1.338 RESID 15 (I): CB 38.059 38.059 38.969 -0.911 RESID 15 (I): H 8.151 8.151 8.013 0.138 N HA C CA CB H RESID 3 (F): 4.578 -0.391 ----- -0.026 -1.079 0.107 RESID 4 (R): 1.163 -0.311 ----- -0.114 1.871 -0.230 RESID 5 (R): 4.582 -0.225 ----- ----- 0.344 0.533 RESID 6 (Y): 5.193 -0.332 ----- -2.319 ----- 0.272 RESID 7 (L): 5.231 -0.327 ----- -2.388 ----- -0.404 RESID 8 (S): 3.605 -0.095 ----- -3.376 ----- -0.306 RESID 9 (V): 7.978 -0.486 ----- -1.087 -1.051 0.446 RESID 10 (F): 2.278 -0.087 ----- ----- ----- 0.342 RESID 11 (F): 5.389 -0.228 ----- -1.508 ----- -0.267 RESID 12 (R): 4.729 -0.410 ----- ----- 0.755 0.167 RESID 13 (K): 3.676 -0.246 ----- -2.310 -0.391 0.017 RESID 14 (H): 2.897 0.086 ----- -3.533 -0.923 0.085 RESID 15 (I): 6.745 -0.035 ----- -1.338 -0.911 0.138 DATA CS_STAT_INFO N RMS: 4.790 ppm Count: 13 Average Difference: -4.465 +/- 1.805 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 14 Average Difference: 0.266 +/- 0.191 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: 2.037 ppm Count: 11 Average Difference: 1.664 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 9 Average Difference: 0.259 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.294 ppm Count: 13 Average Difference: -0.069 +/- 0.297 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.448 -0.346 RESID 2 (K): CA 55.784 55.784 57.015 -1.231 RESID 2 (K): CB 32.422 32.422 32.626 -0.204 RESID 3 (F): N 122.251 122.251 118.929 3.322 RESID 3 (F): HA 4.389 4.389 4.234 0.155 RESID 3 (F): CA 57.120 57.120 61.239 -4.119 RESID 3 (F): CB 38.819 38.819 38.768 0.051 RESID 3 (F): H 8.304 8.304 8.155 0.149 RESID 4 (R): N 124.460 124.460 119.334 5.126 RESID 4 (R): HA 4.022 4.022 4.074 -0.052 RESID 4 (R): CA 55.240 55.240 57.469 -2.229 RESID 4 (R): CB 30.166 30.166 29.779 0.387 RESID 4 (R): H 8.107 8.107 8.690 -0.583 RESID 5 (R): N 123.055 123.055 116.042 7.013 RESID 5 (R): HA 4.007 4.007 4.516 -0.509 RESID 5 (R): CB 30.181 30.181 30.329 -0.148 RESID 5 (R): H 8.138 8.138 8.263 -0.125 RESID 6 (Y): N 121.633 121.633 116.184 5.449 RESID 6 (Y): HA 4.384 4.384 4.872 -0.488 RESID 6 (Y): CA 57.103 57.103 57.864 -0.761 RESID 6 (Y): H 8.157 8.157 8.099 0.058 RESID 7 (L): N 124.288 124.288 122.540 1.748 RESID 7 (L): HA 4.167 4.167 4.405 -0.238 RESID 7 (L): CA 54.203 54.203 55.999 -1.796 RESID 7 (L): H 8.028 8.028 7.884 0.144 RESID 8 (S): N 117.094 117.094 113.586 3.508 RESID 8 (S): HA 4.214 4.214 4.512 -0.298 RESID 8 (S): CA 57.600 57.600 60.859 -3.259 RESID 8 (S): H 8.124 8.124 8.463 -0.339 RESID 9 (V): N 121.580 121.580 116.390 5.190 RESID 9 (V): HA 3.841 3.841 4.148 -0.307 RESID 9 (V): CA 61.986 61.986 63.965 -1.979 RESID 9 (V): CB 31.851 31.851 32.055 -0.204 RESID 9 (V): H 7.958 7.958 7.280 0.678 RESID 10 (F): N 123.076 123.076 118.135 4.941 RESID 10 (F): HA 4.357 4.357 4.489 -0.132 RESID 10 (F): H 8.020 8.020 7.373 0.647 RESID 11 (F): N 122.150 122.150 116.284 5.866 RESID 11 (F): HA 4.355 4.355 4.301 0.054 RESID 11 (F): CA 57.157 57.157 60.725 -3.568 RESID 11 (F): H 7.921 7.921 7.700 0.221 RESID 12 (R): N 123.435 123.435 118.468 4.967 RESID 12 (R): HA 4.021 4.021 4.351 -0.330 RESID 12 (R): CB 30.049 30.049 28.434 1.615 RESID 12 (R): H 7.937 7.937 8.397 -0.460 RESID 13 (K): N 123.050 123.050 118.208 4.842 RESID 13 (K): HA 4.010 4.010 4.390 -0.380 RESID 13 (K): CA 55.548 55.548 56.898 -1.350 RESID 13 (K): CB 32.423 32.423 34.312 -1.889 RESID 13 (K): H 8.132 8.132 8.245 -0.114 RESID 14 (H): N 121.316 121.316 117.898 3.418 RESID 14 (H): HA 4.497 4.497 4.494 0.003 RESID 14 (H): CA 54.924 54.924 58.719 -3.795 RESID 14 (H): CB 29.102 29.102 30.310 -1.208 RESID 14 (H): H 8.398 8.398 8.225 0.173 RESID 15 (I): N 124.029 124.029 119.889 4.140 RESID 15 (I): HA 4.044 4.044 4.065 -0.021 RESID 15 (I): CA 60.543 60.543 62.527 -1.984 RESID 15 (I): CB 38.059 38.059 38.640 -0.581 RESID 15 (I): H 8.151 8.151 8.537 -0.386 N HA C CA CB H RESID 3 (F): 3.322 0.155 ----- -4.119 0.051 0.149 RESID 4 (R): 5.126 -0.052 ----- -2.229 0.387 -0.583 RESID 5 (R): 7.013 -0.509 ----- ----- -0.148 -0.125 RESID 6 (Y): 5.449 -0.488 ----- -0.761 ----- 0.058 RESID 7 (L): 1.748 -0.238 ----- -1.796 ----- 0.144 RESID 8 (S): 3.508 -0.298 ----- -3.259 ----- -0.339 RESID 9 (V): 5.190 -0.307 ----- -1.979 -0.204 0.678 RESID 10 (F): 4.941 -0.132 ----- ----- ----- 0.647 RESID 11 (F): 5.866 0.054 ----- -3.568 ----- 0.221 RESID 12 (R): 4.967 -0.330 ----- ----- 1.615 -0.460 RESID 13 (K): 4.842 -0.380 ----- -1.350 -1.889 -0.114 RESID 14 (H): 3.418 0.003 ----- -3.795 -1.208 0.173 RESID 15 (I): 4.140 -0.021 ----- -1.984 -0.581 -0.386 DATA CS_STAT_INFO N RMS: 4.758 ppm Count: 13 Average Difference: -4.579 +/- 1.343 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 14 Average Difference: 0.206 +/- 0.208 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: 2.606 ppm Count: 11 Average Difference: 2.370 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 9 Average Difference: 0.243 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 13 Average Difference: -0.005 +/- 0.392 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.540 -0.438 RESID 2 (K): CA 55.784 55.784 54.939 0.845 RESID 2 (K): CB 32.422 32.422 33.220 -0.798 RESID 3 (F): N 122.251 122.251 123.794 -1.543 RESID 3 (F): HA 4.389 4.389 4.716 -0.327 RESID 3 (F): CA 57.120 57.120 58.058 -0.938 RESID 3 (F): CB 38.819 38.819 39.528 -0.709 RESID 3 (F): H 8.304 8.304 8.276 0.028 RESID 4 (R): N 124.460 124.460 116.648 7.812 RESID 4 (R): HA 4.022 4.022 4.124 -0.102 RESID 4 (R): CA 55.240 55.240 57.507 -2.267 RESID 4 (R): CB 30.166 30.166 27.345 2.821 RESID 4 (R): H 8.107 8.107 9.052 -0.945 RESID 5 (R): N 123.055 123.055 116.283 6.772 RESID 5 (R): HA 4.007 4.007 4.349 -0.342 RESID 5 (R): CB 30.181 30.181 29.941 0.240 RESID 5 (R): H 8.138 8.138 7.888 0.250 RESID 6 (Y): N 121.633 121.633 119.890 1.743 RESID 6 (Y): HA 4.384 4.384 4.577 -0.193 RESID 6 (Y): CA 57.103 57.103 59.922 -2.818 RESID 6 (Y): H 8.157 8.157 7.817 0.340 RESID 7 (L): N 124.288 124.288 121.319 2.969 RESID 7 (L): HA 4.167 4.167 4.559 -0.392 RESID 7 (L): CA 54.203 54.203 57.223 -3.020 RESID 7 (L): H 8.028 8.028 8.539 -0.511 RESID 8 (S): N 117.094 117.094 113.884 3.210 RESID 8 (S): HA 4.214 4.214 4.387 -0.173 RESID 8 (S): CA 57.600 57.600 61.533 -3.933 RESID 8 (S): H 8.124 8.124 8.319 -0.195 RESID 9 (V): N 121.580 121.580 114.933 6.647 RESID 9 (V): HA 3.841 3.841 4.290 -0.449 RESID 9 (V): CA 61.986 61.986 63.162 -1.176 RESID 9 (V): CB 31.851 31.851 32.068 -0.217 RESID 9 (V): H 7.958 7.958 7.812 0.146 RESID 10 (F): N 123.076 123.076 121.431 1.645 RESID 10 (F): HA 4.357 4.357 4.515 -0.158 RESID 10 (F): H 8.020 8.020 7.610 0.410 RESID 11 (F): N 122.150 122.150 116.889 5.261 RESID 11 (F): HA 4.355 4.355 4.364 -0.009 RESID 11 (F): CA 57.157 57.157 60.752 -3.595 RESID 11 (F): H 7.921 7.921 8.286 -0.365 RESID 12 (R): N 123.435 123.435 119.209 4.226 RESID 12 (R): HA 4.021 4.021 4.317 -0.296 RESID 12 (R): CB 30.049 30.049 28.462 1.587 RESID 12 (R): H 7.937 7.937 8.435 -0.498 RESID 13 (K): N 123.050 123.050 119.334 3.716 RESID 13 (K): HA 4.010 4.010 4.472 -0.462 RESID 13 (K): CA 55.548 55.548 57.196 -1.648 RESID 13 (K): CB 32.423 32.423 33.869 -1.446 RESID 13 (K): H 8.132 8.132 8.402 -0.270 RESID 14 (H): N 121.316 121.316 117.954 3.362 RESID 14 (H): HA 4.497 4.497 4.530 -0.033 RESID 14 (H): CA 54.924 54.924 57.654 -2.730 RESID 14 (H): CB 29.102 29.102 30.753 -1.651 RESID 14 (H): H 8.398 8.398 7.998 0.400 RESID 15 (I): N 124.029 124.029 119.566 4.463 RESID 15 (I): HA 4.044 4.044 4.042 0.002 RESID 15 (I): CA 60.543 60.543 62.934 -2.390 RESID 15 (I): CB 38.059 38.059 38.807 -0.748 RESID 15 (I): H 8.151 8.151 8.457 -0.306 N HA C CA CB H RESID 3 (F): -1.543 -0.327 ----- -0.938 -0.709 0.028 RESID 4 (R): 7.812 -0.102 ----- -2.267 2.821 -0.945 RESID 5 (R): 6.772 -0.342 ----- ----- 0.240 0.250 RESID 6 (Y): 1.743 -0.193 ----- -2.818 ----- 0.340 RESID 7 (L): 2.969 -0.392 ----- -3.020 ----- -0.511 RESID 8 (S): 3.210 -0.173 ----- -3.933 ----- -0.195 RESID 9 (V): 6.647 -0.449 ----- -1.176 -0.217 0.146 RESID 10 (F): 1.645 -0.158 ----- ----- ----- 0.410 RESID 11 (F): 5.261 -0.009 ----- -3.595 ----- -0.365 RESID 12 (R): 4.226 -0.296 ----- ----- 1.587 -0.498 RESID 13 (K): 3.716 -0.462 ----- -1.648 -1.446 -0.270 RESID 14 (H): 3.362 -0.033 ----- -2.730 -1.651 0.400 RESID 15 (I): 4.463 0.002 ----- -2.390 -0.748 -0.306 DATA CS_STAT_INFO N RMS: 4.548 ppm Count: 13 Average Difference: -3.868 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 14 Average Difference: 0.241 +/- 0.167 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: 2.513 ppm Count: 11 Average Difference: 2.152 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 9 Average Difference: 0.102 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 13 Average Difference: 0.117 +/- 0.417 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.735 -0.633 RESID 2 (K): CA 55.784 55.784 56.132 -0.348 RESID 2 (K): CB 32.422 32.422 33.529 -1.107 RESID 3 (F): N 122.251 122.251 121.062 1.189 RESID 3 (F): HA 4.389 4.389 4.978 -0.589 RESID 3 (F): CA 57.120 57.120 57.026 0.094 RESID 3 (F): CB 38.819 38.819 39.726 -0.907 RESID 3 (F): H 8.304 8.304 8.367 -0.063 RESID 4 (R): N 124.460 124.460 123.502 0.958 RESID 4 (R): HA 4.022 4.022 4.096 -0.074 RESID 4 (R): CA 55.240 55.240 54.848 0.392 RESID 4 (R): CB 30.166 30.166 28.079 2.087 RESID 4 (R): H 8.107 8.107 8.291 -0.184 RESID 5 (R): N 123.055 123.055 118.988 4.067 RESID 5 (R): HA 4.007 4.007 4.491 -0.484 RESID 5 (R): CB 30.181 30.181 30.860 -0.679 RESID 5 (R): H 8.138 8.138 7.559 0.579 RESID 6 (Y): N 121.633 121.633 118.179 3.454 RESID 6 (Y): HA 4.384 4.384 4.772 -0.388 RESID 6 (Y): CA 57.103 57.103 58.085 -0.982 RESID 6 (Y): H 8.157 8.157 8.097 0.060 RESID 7 (L): N 124.288 124.288 120.337 3.951 RESID 7 (L): HA 4.167 4.167 4.065 0.102 RESID 7 (L): CA 54.203 54.203 55.843 -1.640 RESID 7 (L): H 8.028 8.028 7.812 0.216 RESID 8 (S): N 117.094 117.094 113.269 3.825 RESID 8 (S): HA 4.214 4.214 4.371 -0.157 RESID 8 (S): CA 57.600 57.600 60.991 -3.391 RESID 8 (S): H 8.124 8.124 8.336 -0.212 RESID 9 (V): N 121.580 121.580 113.533 8.047 RESID 9 (V): HA 3.841 3.841 4.267 -0.426 RESID 9 (V): CA 61.986 61.986 62.685 -0.699 RESID 9 (V): CB 31.851 31.851 32.704 -0.853 RESID 9 (V): H 7.958 7.958 7.230 0.728 RESID 10 (F): N 123.076 123.076 121.006 2.070 RESID 10 (F): HA 4.357 4.357 4.537 -0.180 RESID 10 (F): H 8.020 8.020 7.518 0.502 RESID 11 (F): N 122.150 122.150 120.427 1.723 RESID 11 (F): HA 4.355 4.355 4.245 0.110 RESID 11 (F): CA 57.157 57.157 60.414 -3.257 RESID 11 (F): H 7.921 7.921 7.938 -0.017 RESID 12 (R): N 123.435 123.435 117.679 5.756 RESID 12 (R): HA 4.021 4.021 3.760 0.261 RESID 12 (R): CB 30.049 30.049 29.553 0.496 RESID 12 (R): H 7.937 7.937 7.542 0.395 RESID 13 (K): N 123.050 123.050 118.445 4.605 RESID 13 (K): HA 4.010 4.010 4.192 -0.182 RESID 13 (K): CA 55.548 55.548 57.591 -2.043 RESID 13 (K): CB 32.423 32.423 33.042 -0.619 RESID 13 (K): H 8.132 8.132 7.622 0.510 RESID 14 (H): N 121.316 121.316 118.035 3.281 RESID 14 (H): HA 4.497 4.497 4.323 0.174 RESID 14 (H): CA 54.924 54.924 58.234 -3.310 RESID 14 (H): CB 29.102 29.102 29.784 -0.682 RESID 14 (H): H 8.398 8.398 8.220 0.178 RESID 15 (I): N 124.029 124.029 119.168 4.861 RESID 15 (I): HA 4.044 4.044 3.974 0.070 RESID 15 (I): CA 60.543 60.543 62.785 -2.242 RESID 15 (I): CB 38.059 38.059 38.417 -0.358 RESID 15 (I): H 8.151 8.151 8.253 -0.102 N HA C CA CB H RESID 3 (F): 1.189 -0.589 ----- 0.094 -0.907 -0.063 RESID 4 (R): 0.958 -0.074 ----- 0.392 2.087 -0.184 RESID 5 (R): 4.067 -0.484 ----- ----- -0.679 0.579 RESID 6 (Y): 3.454 -0.388 ----- -0.982 ----- 0.060 RESID 7 (L): 3.951 0.102 ----- -1.640 ----- 0.216 RESID 8 (S): 3.825 -0.157 ----- -3.391 ----- -0.212 RESID 9 (V): 8.047 -0.426 ----- -0.699 -0.853 0.728 RESID 10 (F): 2.070 -0.180 ----- ----- ----- 0.502 RESID 11 (F): 1.723 0.110 ----- -3.257 ----- -0.017 RESID 12 (R): 5.756 0.261 ----- ----- 0.496 0.395 RESID 13 (K): 4.605 -0.182 ----- -2.043 -0.619 0.510 RESID 14 (H): 3.281 0.174 ----- -3.310 -0.682 0.178 RESID 15 (I): 4.861 0.070 ----- -2.242 -0.358 -0.102 DATA CS_STAT_INFO N RMS: 4.130 ppm Count: 13 Average Difference: -3.676 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 14 Average Difference: 0.171 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.060 ppm Count: 11 Average Difference: 1.584 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 9 Average Difference: 0.291 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 13 Average Difference: -0.199 +/- 0.315 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.855 -0.753 RESID 2 (K): CA 55.784 55.784 55.317 0.467 RESID 2 (K): CB 32.422 32.422 33.261 -0.839 RESID 3 (F): N 122.251 122.251 121.142 1.109 RESID 3 (F): HA 4.389 4.389 4.354 0.035 RESID 3 (F): CA 57.120 57.120 57.551 -0.431 RESID 3 (F): CB 38.819 38.819 39.364 -0.545 RESID 3 (F): H 8.304 8.304 8.617 -0.313 RESID 4 (R): N 124.460 124.460 117.526 6.934 RESID 4 (R): HA 4.022 4.022 4.172 -0.150 RESID 4 (R): CA 55.240 55.240 56.816 -1.576 RESID 4 (R): CB 30.166 30.166 28.655 1.511 RESID 4 (R): H 8.107 8.107 8.746 -0.639 RESID 5 (R): N 123.055 123.055 116.973 6.082 RESID 5 (R): HA 4.007 4.007 4.286 -0.279 RESID 5 (R): CB 30.181 30.181 30.277 -0.096 RESID 5 (R): H 8.138 8.138 8.154 -0.016 RESID 6 (Y): N 121.633 121.633 117.234 4.399 RESID 6 (Y): HA 4.384 4.384 4.902 -0.518 RESID 6 (Y): CA 57.103 57.103 58.603 -1.500 RESID 6 (Y): H 8.157 8.157 7.790 0.367 RESID 7 (L): N 124.288 124.288 121.085 3.203 RESID 7 (L): HA 4.167 4.167 4.847 -0.680 RESID 7 (L): CA 54.203 54.203 56.764 -2.561 RESID 7 (L): H 8.028 8.028 8.380 -0.352 RESID 8 (S): N 117.094 117.094 114.717 2.377 RESID 8 (S): HA 4.214 4.214 4.452 -0.238 RESID 8 (S): CA 57.600 57.600 61.666 -4.066 RESID 8 (S): H 8.124 8.124 8.744 -0.620 RESID 9 (V): N 121.580 121.580 116.896 4.684 RESID 9 (V): HA 3.841 3.841 4.288 -0.447 RESID 9 (V): CA 61.986 61.986 64.009 -2.023 RESID 9 (V): CB 31.851 31.851 31.680 0.171 RESID 9 (V): H 7.958 7.958 7.404 0.554 RESID 10 (F): N 123.076 123.076 122.377 0.699 RESID 10 (F): HA 4.357 4.357 4.329 0.028 RESID 10 (F): H 8.020 8.020 7.820 0.200 RESID 11 (F): N 122.150 122.150 116.329 5.821 RESID 11 (F): HA 4.355 4.355 4.457 -0.102 RESID 11 (F): CA 57.157 57.157 60.099 -2.942 RESID 11 (F): H 7.921 7.921 8.048 -0.127 RESID 12 (R): N 123.435 123.435 118.874 4.561 RESID 12 (R): HA 4.021 4.021 4.388 -0.367 RESID 12 (R): CB 30.049 30.049 28.852 1.197 RESID 12 (R): H 7.937 7.937 7.443 0.494 RESID 13 (K): N 123.050 123.050 118.037 5.013 RESID 13 (K): HA 4.010 4.010 4.121 -0.111 RESID 13 (K): CA 55.548 55.548 58.117 -2.569 RESID 13 (K): CB 32.423 32.423 32.022 0.401 RESID 13 (K): H 8.132 8.132 7.562 0.570 RESID 14 (H): N 121.316 121.316 119.273 2.043 RESID 14 (H): HA 4.497 4.497 4.287 0.210 RESID 14 (H): CA 54.924 54.924 58.925 -4.001 RESID 14 (H): CB 29.102 29.102 29.956 -0.854 RESID 14 (H): H 8.398 8.398 8.068 0.330 RESID 15 (I): N 124.029 124.029 116.819 7.210 RESID 15 (I): HA 4.044 4.044 4.232 -0.188 RESID 15 (I): CA 60.543 60.543 62.124 -1.581 RESID 15 (I): CB 38.059 38.059 38.283 -0.225 RESID 15 (I): H 8.151 8.151 8.371 -0.220 N HA C CA CB H RESID 3 (F): 1.109 0.035 ----- -0.431 -0.545 -0.313 RESID 4 (R): 6.934 -0.150 ----- -1.576 1.511 -0.639 RESID 5 (R): 6.082 -0.279 ----- ----- -0.096 -0.016 RESID 6 (Y): 4.399 -0.518 ----- -1.500 ----- 0.367 RESID 7 (L): 3.203 -0.680 ----- -2.561 ----- -0.352 RESID 8 (S): 2.377 -0.238 ----- -4.066 ----- -0.620 RESID 9 (V): 4.684 -0.447 ----- -2.023 0.171 0.554 RESID 10 (F): 0.699 0.028 ----- ----- ----- 0.200 RESID 11 (F): 5.821 -0.102 ----- -2.942 ----- -0.127 RESID 12 (R): 4.561 -0.367 ----- ----- 1.197 0.494 RESID 13 (K): 5.013 -0.111 ----- -2.569 0.401 0.570 RESID 14 (H): 2.043 0.210 ----- -4.001 -0.854 0.330 RESID 15 (I): 7.210 -0.188 ----- -1.581 -0.225 -0.220 DATA CS_STAT_INFO N RMS: 4.641 ppm Count: 13 Average Difference: -4.164 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 14 Average Difference: 0.254 +/- 0.276 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: 2.451 ppm Count: 11 Average Difference: 2.071 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 9 Average Difference: -0.080 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 13 Average Difference: -0.017 +/- 0.431 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.191 -0.089 RESID 2 (K): CA 55.784 55.784 57.315 -1.531 RESID 2 (K): CB 32.422 32.422 32.339 0.083 RESID 3 (F): N 122.251 122.251 119.452 2.799 RESID 3 (F): HA 4.389 4.389 4.044 0.345 RESID 3 (F): CA 57.120 57.120 59.622 -2.502 RESID 3 (F): CB 38.819 38.819 39.166 -0.347 RESID 3 (F): H 8.304 8.304 7.744 0.560 RESID 4 (R): N 124.460 124.460 117.243 7.217 RESID 4 (R): HA 4.022 4.022 3.937 0.085 RESID 4 (R): CA 55.240 55.240 57.129 -1.889 RESID 4 (R): CB 30.166 30.166 28.626 1.540 RESID 4 (R): H 8.107 8.107 8.741 -0.634 RESID 5 (R): N 123.055 123.055 119.023 4.032 RESID 5 (R): HA 4.007 4.007 4.468 -0.461 RESID 5 (R): CB 30.181 30.181 30.447 -0.266 RESID 5 (R): H 8.138 8.138 8.367 -0.229 RESID 6 (Y): N 121.633 121.633 119.961 1.672 RESID 6 (Y): HA 4.384 4.384 4.697 -0.313 RESID 6 (Y): CA 57.103 57.103 59.595 -2.492 RESID 6 (Y): H 8.157 8.157 8.287 -0.130 RESID 7 (L): N 124.288 124.288 119.557 4.731 RESID 7 (L): HA 4.167 4.167 4.437 -0.270 RESID 7 (L): CA 54.203 54.203 55.988 -1.785 RESID 7 (L): H 8.028 8.028 7.788 0.240 RESID 8 (S): N 117.094 117.094 115.834 1.260 RESID 8 (S): HA 4.214 4.214 4.350 -0.136 RESID 8 (S): CA 57.600 57.600 61.767 -4.167 RESID 8 (S): H 8.124 8.124 7.867 0.257 RESID 9 (V): N 121.580 121.580 116.698 4.882 RESID 9 (V): HA 3.841 3.841 4.276 -0.435 RESID 9 (V): CA 61.986 61.986 63.002 -1.016 RESID 9 (V): CB 31.851 31.851 32.900 -1.049 RESID 9 (V): H 7.958 7.958 7.432 0.526 RESID 10 (F): N 123.076 123.076 119.122 3.954 RESID 10 (F): HA 4.357 4.357 4.430 -0.073 RESID 10 (F): H 8.020 8.020 7.739 0.281 RESID 11 (F): N 122.150 122.150 116.387 5.763 RESID 11 (F): HA 4.355 4.355 4.391 -0.036 RESID 11 (F): CA 57.157 57.157 60.516 -3.359 RESID 11 (F): H 7.921 7.921 7.818 0.103 RESID 12 (R): N 123.435 123.435 119.922 3.513 RESID 12 (R): HA 4.021 4.021 4.305 -0.284 RESID 12 (R): CB 30.049 30.049 28.440 1.609 RESID 12 (R): H 7.937 7.937 8.365 -0.428 RESID 13 (K): N 123.050 123.050 119.760 3.290 RESID 13 (K): HA 4.010 4.010 4.505 -0.495 RESID 13 (K): CA 55.548 55.548 56.362 -0.814 RESID 13 (K): CB 32.423 32.423 32.721 -0.298 RESID 13 (K): H 8.132 8.132 8.230 -0.098 RESID 14 (H): N 121.316 121.316 116.427 4.889 RESID 14 (H): HA 4.497 4.497 4.512 -0.015 RESID 14 (H): CA 54.924 54.924 56.754 -1.830 RESID 14 (H): CB 29.102 29.102 30.500 -1.398 RESID 14 (H): H 8.398 8.398 8.314 0.084 RESID 15 (I): N 124.029 124.029 120.382 3.647 RESID 15 (I): HA 4.044 4.044 4.206 -0.162 RESID 15 (I): CA 60.543 60.543 62.517 -1.974 RESID 15 (I): CB 38.059 38.059 38.698 -0.639 RESID 15 (I): H 8.151 8.151 8.529 -0.378 N HA C CA CB H RESID 3 (F): 2.799 0.345 ----- -2.502 -0.347 0.560 RESID 4 (R): 7.217 0.085 ----- -1.889 1.540 -0.634 RESID 5 (R): 4.032 -0.461 ----- ----- -0.266 -0.229 RESID 6 (Y): 1.672 -0.313 ----- -2.492 ----- -0.130 RESID 7 (L): 4.731 -0.270 ----- -1.785 ----- 0.240 RESID 8 (S): 1.260 -0.136 ----- -4.167 ----- 0.257 RESID 9 (V): 4.882 -0.435 ----- -1.016 -1.049 0.526 RESID 10 (F): 3.954 -0.073 ----- ----- ----- 0.281 RESID 11 (F): 5.763 -0.036 ----- -3.359 ----- 0.103 RESID 12 (R): 3.513 -0.284 ----- ----- 1.609 -0.428 RESID 13 (K): 3.290 -0.495 ----- -0.814 -0.298 -0.098 RESID 14 (H): 4.889 -0.015 ----- -1.830 -1.398 0.084 RESID 15 (I): 3.647 -0.162 ----- -1.974 -0.639 -0.378 DATA CS_STAT_INFO N RMS: 4.261 ppm Count: 13 Average Difference: -3.973 +/- 1.602 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 14 Average Difference: 0.167 +/- 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: 2.319 ppm Count: 11 Average Difference: 2.124 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 9 Average Difference: 0.085 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 13 Average Difference: -0.012 +/- 0.367 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.552 -0.450 RESID 2 (K): CA 55.784 55.784 55.750 0.034 RESID 2 (K): CB 32.422 32.422 33.777 -1.355 RESID 3 (F): N 122.251 122.251 120.948 1.303 RESID 3 (F): HA 4.389 4.389 4.629 -0.240 RESID 3 (F): CA 57.120 57.120 57.797 -0.677 RESID 3 (F): CB 38.819 38.819 40.831 -2.012 RESID 3 (F): H 8.304 8.304 9.033 -0.729 RESID 4 (R): N 124.460 124.460 122.193 2.267 RESID 4 (R): HA 4.022 4.022 4.436 -0.414 RESID 4 (R): CA 55.240 55.240 56.077 -0.837 RESID 4 (R): CB 30.166 30.166 29.072 1.094 RESID 4 (R): H 8.107 8.107 7.975 0.132 RESID 5 (R): N 123.055 123.055 118.098 4.957 RESID 5 (R): HA 4.007 4.007 4.178 -0.171 RESID 5 (R): CB 30.181 30.181 28.930 1.251 RESID 5 (R): H 8.138 8.138 8.542 -0.404 RESID 6 (Y): N 121.633 121.633 115.030 6.603 RESID 6 (Y): HA 4.384 4.384 4.651 -0.267 RESID 6 (Y): CA 57.103 57.103 59.063 -1.960 RESID 6 (Y): H 8.157 8.157 7.379 0.778 RESID 7 (L): N 124.288 124.288 119.915 4.373 RESID 7 (L): HA 4.167 4.167 4.715 -0.548 RESID 7 (L): CA 54.203 54.203 56.017 -1.814 RESID 7 (L): H 8.028 8.028 8.007 0.021 RESID 8 (S): N 117.094 117.094 115.330 1.764 RESID 8 (S): HA 4.214 4.214 4.368 -0.154 RESID 8 (S): CA 57.600 57.600 61.072 -3.472 RESID 8 (S): H 8.124 8.124 8.163 -0.039 RESID 9 (V): N 121.580 121.580 116.696 4.884 RESID 9 (V): HA 3.841 3.841 4.341 -0.500 RESID 9 (V): CA 61.986 61.986 63.784 -1.798 RESID 9 (V): CB 31.851 31.851 31.602 0.249 RESID 9 (V): H 7.958 7.958 7.444 0.514 RESID 10 (F): N 123.076 123.076 120.922 2.154 RESID 10 (F): HA 4.357 4.357 4.370 -0.013 RESID 10 (F): H 8.020 8.020 7.821 0.199 RESID 11 (F): N 122.150 122.150 117.400 4.750 RESID 11 (F): HA 4.355 4.355 4.384 -0.029 RESID 11 (F): CA 57.157 57.157 61.278 -4.121 RESID 11 (F): H 7.921 7.921 7.916 0.005 RESID 12 (R): N 123.435 123.435 119.088 4.347 RESID 12 (R): HA 4.021 4.021 4.376 -0.355 RESID 12 (R): CB 30.049 30.049 28.747 1.302 RESID 12 (R): H 7.937 7.937 7.657 0.280 RESID 13 (K): N 123.050 123.050 119.017 4.033 RESID 13 (K): HA 4.010 4.010 4.453 -0.443 RESID 13 (K): CA 55.548 55.548 57.038 -1.490 RESID 13 (K): CB 32.423 32.423 33.778 -1.355 RESID 13 (K): H 8.132 8.132 8.422 -0.290 RESID 14 (H): N 121.316 121.316 118.463 2.853 RESID 14 (H): HA 4.497 4.497 4.550 -0.053 RESID 14 (H): CA 54.924 54.924 57.612 -2.688 RESID 14 (H): CB 29.102 29.102 30.961 -1.859 RESID 14 (H): H 8.398 8.398 7.833 0.565 RESID 15 (I): N 124.029 124.029 118.840 5.189 RESID 15 (I): HA 4.044 4.044 3.974 0.070 RESID 15 (I): CA 60.543 60.543 62.922 -2.379 RESID 15 (I): CB 38.059 38.059 38.738 -0.679 RESID 15 (I): H 8.151 8.151 8.398 -0.247 N HA C CA CB H RESID 3 (F): 1.303 -0.240 ----- -0.677 -2.012 -0.729 RESID 4 (R): 2.267 -0.414 ----- -0.837 1.094 0.132 RESID 5 (R): 4.957 -0.171 ----- ----- 1.251 -0.404 RESID 6 (Y): 6.603 -0.267 ----- -1.960 ----- 0.778 RESID 7 (L): 4.373 -0.548 ----- -1.814 ----- 0.021 RESID 8 (S): 1.764 -0.154 ----- -3.472 ----- -0.039 RESID 9 (V): 4.884 -0.500 ----- -1.798 0.249 0.514 RESID 10 (F): 2.154 -0.013 ----- ----- ----- 0.199 RESID 11 (F): 4.750 -0.029 ----- -4.121 ----- 0.005 RESID 12 (R): 4.347 -0.355 ----- ----- 1.302 0.280 RESID 13 (K): 4.033 -0.443 ----- -1.490 -1.355 -0.290 RESID 14 (H): 2.853 -0.053 ----- -2.688 -1.859 0.565 RESID 15 (I): 5.189 0.070 ----- -2.379 -0.679 -0.247 DATA CS_STAT_INFO N RMS: 4.100 ppm Count: 13 Average Difference: -3.806 +/- 1.587 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 14 Average Difference: 0.255 +/- 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: 2.250 ppm Count: 11 Average Difference: 1.928 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 9 Average Difference: 0.374 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 13 Average Difference: -0.060 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.252 -0.150 RESID 2 (K): CA 55.784 55.784 56.346 -0.562 RESID 2 (K): CB 32.422 32.422 32.896 -0.474 RESID 3 (F): N 122.251 122.251 117.912 4.339 RESID 3 (F): HA 4.389 4.389 4.414 -0.025 RESID 3 (F): CA 57.120 57.120 59.771 -2.651 RESID 3 (F): CB 38.819 38.819 38.047 0.772 RESID 3 (F): H 8.304 8.304 7.747 0.557 RESID 4 (R): N 124.460 124.460 116.968 7.492 RESID 4 (R): HA 4.022 4.022 4.105 -0.083 RESID 4 (R): CA 55.240 55.240 57.413 -2.173 RESID 4 (R): CB 30.166 30.166 28.643 1.523 RESID 4 (R): H 8.107 8.107 8.760 -0.653 RESID 5 (R): N 123.055 123.055 114.287 8.768 RESID 5 (R): HA 4.007 4.007 4.453 -0.446 RESID 5 (R): CB 30.181 30.181 30.458 -0.277 RESID 5 (R): H 8.138 8.138 7.986 0.152 RESID 6 (Y): N 121.633 121.633 118.698 2.935 RESID 6 (Y): HA 4.384 4.384 4.662 -0.278 RESID 6 (Y): CA 57.103 57.103 59.135 -2.032 RESID 6 (Y): H 8.157 8.157 8.124 0.033 RESID 7 (L): N 124.288 124.288 121.268 3.020 RESID 7 (L): HA 4.167 4.167 3.669 0.498 RESID 7 (L): CA 54.203 54.203 56.435 -2.232 RESID 7 (L): H 8.028 8.028 7.735 0.293 RESID 8 (S): N 117.094 117.094 113.652 3.442 RESID 8 (S): HA 4.214 4.214 4.363 -0.149 RESID 8 (S): CA 57.600 57.600 61.038 -3.438 RESID 8 (S): H 8.124 8.124 8.450 -0.326 RESID 9 (V): N 121.580 121.580 113.986 7.594 RESID 9 (V): HA 3.841 3.841 4.198 -0.357 RESID 9 (V): CA 61.986 61.986 63.563 -1.577 RESID 9 (V): CB 31.851 31.851 32.436 -0.585 RESID 9 (V): H 7.958 7.958 7.297 0.661 RESID 10 (F): N 123.076 123.076 119.997 3.079 RESID 10 (F): HA 4.357 4.357 4.379 -0.022 RESID 10 (F): H 8.020 8.020 7.365 0.655 RESID 11 (F): N 122.150 122.150 118.636 3.514 RESID 11 (F): HA 4.355 4.355 4.414 -0.059 RESID 11 (F): CA 57.157 57.157 59.809 -2.652 RESID 11 (F): H 7.921 7.921 8.244 -0.323 RESID 12 (R): N 123.435 123.435 120.209 3.226 RESID 12 (R): HA 4.021 4.021 4.000 0.021 RESID 12 (R): CB 30.049 30.049 29.330 0.719 RESID 12 (R): H 7.937 7.937 7.764 0.173 RESID 13 (K): N 123.050 123.050 120.339 2.711 RESID 13 (K): HA 4.010 4.010 4.026 -0.016 RESID 13 (K): CA 55.548 55.548 59.101 -3.553 RESID 13 (K): CB 32.423 32.423 32.030 0.393 RESID 13 (K): H 8.132 8.132 7.610 0.522 RESID 14 (H): N 121.316 121.316 116.229 5.087 RESID 14 (H): HA 4.497 4.497 4.351 0.146 RESID 14 (H): CA 54.924 54.924 58.342 -3.418 RESID 14 (H): CB 29.102 29.102 30.472 -1.370 RESID 14 (H): H 8.398 8.398 7.876 0.522 RESID 15 (I): N 124.029 124.029 119.388 4.641 RESID 15 (I): HA 4.044 4.044 4.154 -0.110 RESID 15 (I): CA 60.543 60.543 62.515 -1.972 RESID 15 (I): CB 38.059 38.059 37.801 0.258 RESID 15 (I): H 8.151 8.151 8.036 0.115 N HA C CA CB H RESID 3 (F): 4.339 -0.025 ----- -2.651 0.772 0.557 RESID 4 (R): 7.492 -0.083 ----- -2.173 1.523 -0.653 RESID 5 (R): 8.768 -0.446 ----- ----- -0.277 0.152 RESID 6 (Y): 2.935 -0.278 ----- -2.032 ----- 0.033 RESID 7 (L): 3.020 0.498 ----- -2.232 ----- 0.293 RESID 8 (S): 3.442 -0.149 ----- -3.438 ----- -0.326 RESID 9 (V): 7.594 -0.357 ----- -1.577 -0.585 0.661 RESID 10 (F): 3.079 -0.022 ----- ----- ----- 0.655 RESID 11 (F): 3.514 -0.059 ----- -2.652 ----- -0.323 RESID 12 (R): 3.226 0.021 ----- ----- 0.719 0.173 RESID 13 (K): 2.711 -0.016 ----- -3.553 0.393 0.522 RESID 14 (H): 5.087 0.146 ----- -3.418 -1.370 0.522 RESID 15 (I): 4.641 -0.110 ----- -1.972 0.258 0.115 DATA CS_STAT_INFO N RMS: 5.008 ppm Count: 13 Average Difference: -4.604 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 14 Average Difference: 0.073 +/- 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: 2.535 ppm Count: 11 Average Difference: 2.387 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 9 Average Difference: -0.106 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 13 Average Difference: -0.183 +/- 0.416 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.133 -0.031 RESID 2 (K): CA 55.784 55.784 56.073 -0.289 RESID 2 (K): CB 32.422 32.422 32.600 -0.178 RESID 3 (F): N 122.251 122.251 118.377 3.874 RESID 3 (F): HA 4.389 4.389 4.428 -0.039 RESID 3 (F): CA 57.120 57.120 58.251 -1.131 RESID 3 (F): CB 38.819 38.819 37.555 1.264 RESID 3 (F): H 8.304 8.304 7.514 0.790 RESID 4 (R): N 124.460 124.460 118.157 6.303 RESID 4 (R): HA 4.022 4.022 4.077 -0.055 RESID 4 (R): CA 55.240 55.240 57.456 -2.216 RESID 4 (R): CB 30.166 30.166 29.418 0.748 RESID 4 (R): H 8.107 8.107 8.596 -0.489 RESID 5 (R): N 123.055 123.055 116.221 6.834 RESID 5 (R): HA 4.007 4.007 4.390 -0.383 RESID 5 (R): CB 30.181 30.181 30.381 -0.200 RESID 5 (R): H 8.138 8.138 8.133 0.005 RESID 6 (Y): N 121.633 121.633 118.930 2.703 RESID 6 (Y): HA 4.384 4.384 4.862 -0.478 RESID 6 (Y): CA 57.103 57.103 59.283 -2.180 RESID 6 (Y): H 8.157 8.157 7.799 0.358 RESID 7 (L): N 124.288 124.288 121.325 2.963 RESID 7 (L): HA 4.167 4.167 4.693 -0.526 RESID 7 (L): CA 54.203 54.203 57.210 -3.007 RESID 7 (L): H 8.028 8.028 8.457 -0.429 RESID 8 (S): N 117.094 117.094 113.993 3.101 RESID 8 (S): HA 4.214 4.214 4.404 -0.190 RESID 8 (S): CA 57.600 57.600 61.743 -4.143 RESID 8 (S): H 8.124 8.124 8.729 -0.605 RESID 9 (V): N 121.580 121.580 115.359 6.221 RESID 9 (V): HA 3.841 3.841 4.308 -0.467 RESID 9 (V): CA 61.986 61.986 64.022 -2.036 RESID 9 (V): CB 31.851 31.851 32.400 -0.549 RESID 9 (V): H 7.958 7.958 7.461 0.497 RESID 10 (F): N 123.076 123.076 122.149 0.927 RESID 10 (F): HA 4.357 4.357 4.340 0.017 RESID 10 (F): H 8.020 8.020 8.267 -0.247 RESID 11 (F): N 122.150 122.150 115.251 6.899 RESID 11 (F): HA 4.355 4.355 4.463 -0.108 RESID 11 (F): CA 57.157 57.157 59.364 -2.207 RESID 11 (F): H 7.921 7.921 7.977 -0.056 RESID 12 (R): N 123.435 123.435 119.488 3.947 RESID 12 (R): HA 4.021 4.021 4.502 -0.481 RESID 12 (R): CB 30.049 30.049 29.801 0.248 RESID 12 (R): H 7.937 7.937 7.305 0.632 RESID 13 (K): N 123.050 123.050 119.450 3.600 RESID 13 (K): HA 4.010 4.010 4.401 -0.391 RESID 13 (K): CA 55.548 55.548 56.516 -0.968 RESID 13 (K): CB 32.423 32.423 31.137 1.286 RESID 13 (K): H 8.132 8.132 8.332 -0.200 RESID 14 (H): N 121.316 121.316 116.651 4.665 RESID 14 (H): HA 4.497 4.497 4.514 -0.017 RESID 14 (H): CA 54.924 54.924 57.488 -2.564 RESID 14 (H): CB 29.102 29.102 31.211 -2.109 RESID 14 (H): H 8.398 8.398 7.889 0.509 RESID 15 (I): N 124.029 124.029 119.969 4.060 RESID 15 (I): HA 4.044 4.044 4.197 -0.153 RESID 15 (I): CA 60.543 60.543 61.934 -1.391 RESID 15 (I): CB 38.059 38.059 38.185 -0.126 RESID 15 (I): H 8.151 8.151 8.334 -0.183 N HA C CA CB H RESID 3 (F): 3.874 -0.039 ----- -1.131 1.264 0.790 RESID 4 (R): 6.303 -0.055 ----- -2.216 0.748 -0.489 RESID 5 (R): 6.834 -0.383 ----- ----- -0.200 0.005 RESID 6 (Y): 2.703 -0.478 ----- -2.180 ----- 0.358 RESID 7 (L): 2.963 -0.526 ----- -3.007 ----- -0.429 RESID 8 (S): 3.101 -0.190 ----- -4.143 ----- -0.605 RESID 9 (V): 6.221 -0.467 ----- -2.036 -0.549 0.497 RESID 10 (F): 0.927 0.017 ----- ----- ----- -0.247 RESID 11 (F): 6.899 -0.108 ----- -2.207 ----- -0.056 RESID 12 (R): 3.947 -0.481 ----- ----- 0.248 0.632 RESID 13 (K): 3.600 -0.391 ----- -0.968 1.286 -0.200 RESID 14 (H): 4.665 -0.017 ----- -2.564 -2.109 0.509 RESID 15 (I): 4.060 -0.153 ----- -1.391 -0.126 -0.183 DATA CS_STAT_INFO N RMS: 4.650 ppm Count: 13 Average Difference: -4.315 +/- 1.803 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 14 Average Difference: 0.236 +/- 0.206 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: 2.250 ppm Count: 11 Average Difference: 2.012 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 9 Average Difference: -0.043 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 13 Average Difference: -0.045 +/- 0.462 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.800 -0.698 RESID 2 (K): CA 55.784 55.784 56.142 -0.358 RESID 2 (K): CB 32.422 32.422 32.936 -0.514 RESID 3 (F): N 122.251 122.251 122.012 0.239 RESID 3 (F): HA 4.389 4.389 4.972 -0.583 RESID 3 (F): CA 57.120 57.120 57.008 0.112 RESID 3 (F): CB 38.819 38.819 39.717 -0.898 RESID 3 (F): H 8.304 8.304 8.445 -0.141 RESID 4 (R): N 124.460 124.460 122.334 2.126 RESID 4 (R): HA 4.022 4.022 4.380 -0.358 RESID 4 (R): CA 55.240 55.240 55.132 0.108 RESID 4 (R): CB 30.166 30.166 28.658 1.508 RESID 4 (R): H 8.107 8.107 8.236 -0.129 RESID 5 (R): N 123.055 123.055 114.439 8.616 RESID 5 (R): HA 4.007 4.007 4.233 -0.226 RESID 5 (R): CB 30.181 30.181 29.788 0.393 RESID 5 (R): H 8.138 8.138 7.865 0.273 RESID 6 (Y): N 121.633 121.633 117.542 4.091 RESID 6 (Y): HA 4.384 4.384 4.617 -0.233 RESID 6 (Y): CA 57.103 57.103 60.081 -2.978 RESID 6 (Y): H 8.157 8.157 7.528 0.629 RESID 7 (L): N 124.288 124.288 119.321 4.967 RESID 7 (L): HA 4.167 4.167 4.642 -0.475 RESID 7 (L): CA 54.203 54.203 56.065 -1.862 RESID 7 (L): H 8.028 8.028 8.582 -0.554 RESID 8 (S): N 117.094 117.094 114.045 3.049 RESID 8 (S): HA 4.214 4.214 4.368 -0.154 RESID 8 (S): CA 57.600 57.600 61.473 -3.873 RESID 8 (S): H 8.124 8.124 8.642 -0.518 RESID 9 (V): N 121.580 121.580 113.743 7.837 RESID 9 (V): HA 3.841 3.841 4.318 -0.477 RESID 9 (V): CA 61.986 61.986 63.456 -1.470 RESID 9 (V): CB 31.851 31.851 32.959 -1.108 RESID 9 (V): H 7.958 7.958 7.282 0.676 RESID 10 (F): N 123.076 123.076 120.750 2.326 RESID 10 (F): HA 4.357 4.357 4.398 -0.041 RESID 10 (F): H 8.020 8.020 7.766 0.254 RESID 11 (F): N 122.150 122.150 119.373 2.777 RESID 11 (F): HA 4.355 4.355 4.567 -0.212 RESID 11 (F): CA 57.157 57.157 59.979 -2.822 RESID 11 (F): H 7.921 7.921 7.644 0.277 RESID 12 (R): N 123.435 123.435 120.156 3.279 RESID 12 (R): HA 4.021 4.021 3.878 0.143 RESID 12 (R): CB 30.049 30.049 29.484 0.565 RESID 12 (R): H 7.937 7.937 8.151 -0.214 RESID 13 (K): N 123.050 123.050 119.235 3.815 RESID 13 (K): HA 4.010 4.010 3.925 0.085 RESID 13 (K): CA 55.548 55.548 58.615 -3.067 RESID 13 (K): CB 32.423 32.423 31.797 0.626 RESID 13 (K): H 8.132 8.132 7.361 0.771 RESID 14 (H): N 121.316 121.316 118.520 2.796 RESID 14 (H): HA 4.497 4.497 4.207 0.290 RESID 14 (H): CA 54.924 54.924 58.904 -3.981 RESID 14 (H): CB 29.102 29.102 29.629 -0.527 RESID 14 (H): H 8.398 8.398 8.177 0.221 RESID 15 (I): N 124.029 124.029 117.775 6.254 RESID 15 (I): HA 4.044 4.044 4.149 -0.105 RESID 15 (I): CA 60.543 60.543 62.309 -1.766 RESID 15 (I): CB 38.059 38.059 38.512 -0.453 RESID 15 (I): H 8.151 8.151 8.315 -0.164 N HA C CA CB H RESID 3 (F): 0.239 -0.583 ----- 0.112 -0.898 -0.141 RESID 4 (R): 2.126 -0.358 ----- 0.108 1.508 -0.129 RESID 5 (R): 8.616 -0.226 ----- ----- 0.393 0.273 RESID 6 (Y): 4.091 -0.233 ----- -2.978 ----- 0.629 RESID 7 (L): 4.967 -0.475 ----- -1.862 ----- -0.554 RESID 8 (S): 3.049 -0.154 ----- -3.873 ----- -0.518 RESID 9 (V): 7.837 -0.477 ----- -1.470 -1.108 0.676 RESID 10 (F): 2.326 -0.041 ----- ----- ----- 0.254 RESID 11 (F): 2.777 -0.212 ----- -2.822 ----- 0.277 RESID 12 (R): 3.279 0.143 ----- ----- 0.565 -0.214 RESID 13 (K): 3.815 0.085 ----- -3.067 0.626 0.771 RESID 14 (H): 2.796 0.290 ----- -3.981 -0.527 0.221 RESID 15 (I): 6.254 -0.105 ----- -1.766 -0.453 -0.164 DATA CS_STAT_INFO N RMS: 4.610 ppm Count: 13 Average Difference: -4.013 +/- 2.361 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 14 Average Difference: 0.217 +/- 0.284 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: 2.449 ppm Count: 11 Average Difference: 1.996 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 9 Average Difference: 0.045 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 13 Average Difference: -0.106 +/- 0.433 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.419 -0.317 RESID 2 (K): CA 55.784 55.784 56.202 -0.418 RESID 2 (K): CB 32.422 32.422 31.637 0.786 RESID 3 (F): N 122.251 122.251 117.399 4.852 RESID 3 (F): HA 4.389 4.389 4.935 -0.546 RESID 3 (F): CA 57.120 57.120 56.553 0.567 RESID 3 (F): CB 38.819 38.819 39.297 -0.478 RESID 3 (F): H 8.304 8.304 7.712 0.592 RESID 4 (R): N 124.460 124.460 121.373 3.087 RESID 4 (R): HA 4.022 4.022 4.183 -0.161 RESID 4 (R): CA 55.240 55.240 55.341 -0.101 RESID 4 (R): CB 30.166 30.166 28.778 1.388 RESID 4 (R): H 8.107 8.107 7.893 0.214 RESID 5 (R): N 123.055 123.055 116.336 6.719 RESID 5 (R): HA 4.007 4.007 4.397 -0.390 RESID 5 (R): CB 30.181 30.181 29.803 0.378 RESID 5 (R): H 8.138 8.138 8.017 0.121 RESID 6 (Y): N 121.633 121.633 117.484 4.149 RESID 6 (Y): HA 4.384 4.384 4.796 -0.412 RESID 6 (Y): CA 57.103 57.103 57.407 -0.304 RESID 6 (Y): H 8.157 8.157 8.093 0.064 RESID 7 (L): N 124.288 124.288 121.297 2.991 RESID 7 (L): HA 4.167 4.167 4.142 0.025 RESID 7 (L): CA 54.203 54.203 55.391 -1.188 RESID 7 (L): H 8.028 8.028 7.881 0.147 RESID 8 (S): N 117.094 117.094 113.271 3.823 RESID 8 (S): HA 4.214 4.214 4.482 -0.268 RESID 8 (S): CA 57.600 57.600 60.985 -3.385 RESID 8 (S): H 8.124 8.124 8.338 -0.214 RESID 9 (V): N 121.580 121.580 115.238 6.342 RESID 9 (V): HA 3.841 3.841 4.259 -0.418 RESID 9 (V): CA 61.986 61.986 63.070 -1.084 RESID 9 (V): CB 31.851 31.851 32.429 -0.578 RESID 9 (V): H 7.958 7.958 7.470 0.488 RESID 10 (F): N 123.076 123.076 118.856 4.220 RESID 10 (F): HA 4.357 4.357 4.647 -0.290 RESID 10 (F): H 8.020 8.020 7.557 0.463 RESID 11 (F): N 122.150 122.150 121.561 0.589 RESID 11 (F): HA 4.355 4.355 4.399 -0.044 RESID 11 (F): CA 57.157 57.157 60.513 -3.356 RESID 11 (F): H 7.921 7.921 8.240 -0.319 RESID 12 (R): N 123.435 123.435 119.872 3.563 RESID 12 (R): HA 4.021 4.021 3.322 0.699 RESID 12 (R): CB 30.049 30.049 28.899 1.150 RESID 12 (R): H 7.937 7.937 7.861 0.076 RESID 13 (K): N 123.050 123.050 119.091 3.959 RESID 13 (K): HA 4.010 4.010 3.887 0.123 RESID 13 (K): CA 55.548 55.548 58.686 -3.138 RESID 13 (K): CB 32.423 32.423 32.153 0.270 RESID 13 (K): H 8.132 8.132 7.583 0.549 RESID 14 (H): N 121.316 121.316 118.348 2.968 RESID 14 (H): HA 4.497 4.497 4.205 0.292 RESID 14 (H): CA 54.924 54.924 59.033 -4.109 RESID 14 (H): CB 29.102 29.102 29.810 -0.708 RESID 14 (H): H 8.398 8.398 7.639 0.759 RESID 15 (I): N 124.029 124.029 117.963 6.066 RESID 15 (I): HA 4.044 4.044 4.117 -0.073 RESID 15 (I): CA 60.543 60.543 62.674 -2.131 RESID 15 (I): CB 38.059 38.059 38.491 -0.432 RESID 15 (I): H 8.151 8.151 8.209 -0.058 N HA C CA CB H RESID 3 (F): 4.852 -0.546 ----- 0.567 -0.478 0.592 RESID 4 (R): 3.087 -0.161 ----- -0.101 1.388 0.214 RESID 5 (R): 6.719 -0.390 ----- ----- 0.378 0.121 RESID 6 (Y): 4.149 -0.412 ----- -0.304 ----- 0.064 RESID 7 (L): 2.991 0.025 ----- -1.188 ----- 0.147 RESID 8 (S): 3.823 -0.268 ----- -3.385 ----- -0.214 RESID 9 (V): 6.342 -0.418 ----- -1.084 -0.578 0.488 RESID 10 (F): 4.220 -0.290 ----- ----- ----- 0.463 RESID 11 (F): 0.589 -0.044 ----- -3.356 ----- -0.319 RESID 12 (R): 3.563 0.699 ----- ----- 1.150 0.076 RESID 13 (K): 3.959 0.123 ----- -3.138 0.270 0.549 RESID 14 (H): 2.968 0.292 ----- -4.109 -0.708 0.759 RESID 15 (I): 6.066 -0.073 ----- -2.131 -0.432 -0.058 DATA CS_STAT_INFO N RMS: 4.397 ppm Count: 13 Average Difference: -4.102 +/- 1.648 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 14 Average Difference: 0.127 +/- 0.333 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: 2.280 ppm Count: 11 Average Difference: 1.695 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 9 Average Difference: -0.197 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 13 Average Difference: -0.222 +/- 0.327 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.631 -0.529 RESID 2 (K): CA 55.784 55.784 56.481 -0.697 RESID 2 (K): CB 32.422 32.422 32.977 -0.555 RESID 3 (F): N 122.251 122.251 121.006 1.245 RESID 3 (F): HA 4.389 4.389 4.828 -0.439 RESID 3 (F): CA 57.120 57.120 56.661 0.459 RESID 3 (F): CB 38.819 38.819 39.761 -0.942 RESID 3 (F): H 8.304 8.304 8.490 -0.186 RESID 4 (R): N 124.460 124.460 122.591 1.869 RESID 4 (R): HA 4.022 4.022 4.316 -0.294 RESID 4 (R): CA 55.240 55.240 55.199 0.041 RESID 4 (R): CB 30.166 30.166 28.172 1.994 RESID 4 (R): H 8.107 8.107 8.234 -0.127 RESID 5 (R): N 123.055 123.055 118.231 4.824 RESID 5 (R): HA 4.007 4.007 4.335 -0.328 RESID 5 (R): CB 30.181 30.181 30.397 -0.216 RESID 5 (R): H 8.138 8.138 7.654 0.484 RESID 6 (Y): N 121.633 121.633 116.888 4.745 RESID 6 (Y): HA 4.384 4.384 4.656 -0.272 RESID 6 (Y): CA 57.103 57.103 59.852 -2.749 RESID 6 (Y): H 8.157 8.157 7.894 0.263 RESID 7 (L): N 124.288 124.288 119.763 4.525 RESID 7 (L): HA 4.167 4.167 4.430 -0.263 RESID 7 (L): CA 54.203 54.203 57.062 -2.859 RESID 7 (L): H 8.028 8.028 8.327 -0.299 RESID 8 (S): N 117.094 117.094 112.711 4.383 RESID 8 (S): HA 4.214 4.214 4.348 -0.134 RESID 8 (S): CA 57.600 57.600 61.428 -3.828 RESID 8 (S): H 8.124 8.124 8.483 -0.359 RESID 9 (V): N 121.580 121.580 112.397 9.183 RESID 9 (V): HA 3.841 3.841 4.271 -0.430 RESID 9 (V): CA 61.986 61.986 63.482 -1.496 RESID 9 (V): CB 31.851 31.851 32.618 -0.767 RESID 9 (V): H 7.958 7.958 7.446 0.512 RESID 10 (F): N 123.076 123.076 121.412 1.664 RESID 10 (F): HA 4.357 4.357 4.485 -0.128 RESID 10 (F): H 8.020 8.020 8.182 -0.162 RESID 11 (F): N 122.150 122.150 119.280 2.870 RESID 11 (F): HA 4.355 4.355 4.432 -0.077 RESID 11 (F): CA 57.157 57.157 60.036 -2.879 RESID 11 (F): H 7.921 7.921 7.684 0.237 RESID 12 (R): N 123.435 123.435 118.691 4.744 RESID 12 (R): HA 4.021 4.021 3.821 0.200 RESID 12 (R): CB 30.049 30.049 29.583 0.466 RESID 12 (R): H 7.937 7.937 7.954 -0.017 RESID 13 (K): N 123.050 123.050 117.677 5.373 RESID 13 (K): HA 4.010 4.010 4.121 -0.111 RESID 13 (K): CA 55.548 55.548 57.805 -2.257 RESID 13 (K): CB 32.423 32.423 32.763 -0.340 RESID 13 (K): H 8.132 8.132 7.441 0.691 RESID 14 (H): N 121.316 121.316 117.521 3.795 RESID 14 (H): HA 4.497 4.497 4.340 0.157 RESID 14 (H): CA 54.924 54.924 57.469 -2.545 RESID 14 (H): CB 29.102 29.102 30.014 -0.912 RESID 14 (H): H 8.398 8.398 8.028 0.370 RESID 15 (I): N 124.029 124.029 119.207 4.822 RESID 15 (I): HA 4.044 4.044 3.902 0.142 RESID 15 (I): CA 60.543 60.543 61.630 -1.087 RESID 15 (I): CB 38.059 38.059 38.280 -0.221 RESID 15 (I): H 8.151 8.151 8.087 0.064 N HA C CA CB H RESID 3 (F): 1.245 -0.439 ----- 0.459 -0.942 -0.186 RESID 4 (R): 1.869 -0.294 ----- 0.041 1.994 -0.127 RESID 5 (R): 4.824 -0.328 ----- ----- -0.216 0.484 RESID 6 (Y): 4.745 -0.272 ----- -2.749 ----- 0.263 RESID 7 (L): 4.525 -0.263 ----- -2.859 ----- -0.299 RESID 8 (S): 4.383 -0.134 ----- -3.828 ----- -0.359 RESID 9 (V): 9.183 -0.430 ----- -1.496 -0.767 0.512 RESID 10 (F): 1.664 -0.128 ----- ----- ----- -0.162 RESID 11 (F): 2.870 -0.077 ----- -2.879 ----- 0.237 RESID 12 (R): 4.744 0.200 ----- ----- 0.466 -0.017 RESID 13 (K): 5.373 -0.111 ----- -2.257 -0.340 0.691 RESID 14 (H): 3.795 0.157 ----- -2.545 -0.912 0.370 RESID 15 (I): 4.822 0.142 ----- -1.087 -0.221 0.064 DATA CS_STAT_INFO N RMS: 4.598 ppm Count: 13 Average Difference: -4.157 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 14 Average Difference: 0.179 +/- 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: 2.223 ppm Count: 11 Average Difference: 1.809 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 9 Average Difference: 0.166 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 13 Average Difference: -0.113 +/- 0.338 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.758 -0.656 RESID 2 (K): CA 55.784 55.784 56.160 -0.376 RESID 2 (K): CB 32.422 32.422 33.323 -0.901 RESID 3 (F): N 122.251 122.251 118.537 3.714 RESID 3 (F): HA 4.389 4.389 4.793 -0.404 RESID 3 (F): CA 57.120 57.120 57.069 0.051 RESID 3 (F): CB 38.819 38.819 39.989 -1.170 RESID 3 (F): H 8.304 8.304 8.168 0.136 RESID 4 (R): N 124.460 124.460 123.296 1.164 RESID 4 (R): HA 4.022 4.022 4.372 -0.350 RESID 4 (R): CA 55.240 55.240 55.060 0.180 RESID 4 (R): CB 30.166 30.166 28.607 1.559 RESID 4 (R): H 8.107 8.107 8.286 -0.179 RESID 5 (R): N 123.055 123.055 118.662 4.393 RESID 5 (R): HA 4.007 4.007 4.293 -0.286 RESID 5 (R): CB 30.181 30.181 29.820 0.361 RESID 5 (R): H 8.138 8.138 7.597 0.541 RESID 6 (Y): N 121.633 121.633 116.924 4.709 RESID 6 (Y): HA 4.384 4.384 4.606 -0.222 RESID 6 (Y): CA 57.103 57.103 60.281 -3.178 RESID 6 (Y): H 8.157 8.157 7.791 0.366 RESID 7 (L): N 124.288 124.288 118.930 5.358 RESID 7 (L): HA 4.167 4.167 4.480 -0.313 RESID 7 (L): CA 54.203 54.203 56.379 -2.176 RESID 7 (L): H 8.028 8.028 8.360 -0.332 RESID 8 (S): N 117.094 117.094 113.048 4.046 RESID 8 (S): HA 4.214 4.214 4.363 -0.149 RESID 8 (S): CA 57.600 57.600 61.032 -3.432 RESID 8 (S): H 8.124 8.124 8.433 -0.309 RESID 9 (V): N 121.580 121.580 113.502 8.078 RESID 9 (V): HA 3.841 3.841 4.313 -0.472 RESID 9 (V): CA 61.986 61.986 63.003 -1.017 RESID 9 (V): CB 31.851 31.851 32.825 -0.974 RESID 9 (V): H 7.958 7.958 7.359 0.599 RESID 10 (F): N 123.076 123.076 119.908 3.168 RESID 10 (F): HA 4.357 4.357 4.486 -0.129 RESID 10 (F): H 8.020 8.020 7.734 0.286 RESID 11 (F): N 122.150 122.150 119.028 3.122 RESID 11 (F): HA 4.355 4.355 4.461 -0.106 RESID 11 (F): CA 57.157 57.157 59.986 -2.829 RESID 11 (F): H 7.921 7.921 7.703 0.218 RESID 12 (R): N 123.435 123.435 118.621 4.814 RESID 12 (R): HA 4.021 4.021 3.869 0.152 RESID 12 (R): CB 30.049 30.049 29.726 0.323 RESID 12 (R): H 7.937 7.937 7.878 0.059 RESID 13 (K): N 123.050 123.050 118.619 4.431 RESID 13 (K): HA 4.010 4.010 4.219 -0.209 RESID 13 (K): CA 55.548 55.548 57.195 -1.647 RESID 13 (K): CB 32.423 32.423 32.572 -0.149 RESID 13 (K): H 8.132 8.132 7.410 0.722 RESID 14 (H): N 121.316 121.316 118.451 2.865 RESID 14 (H): HA 4.497 4.497 4.392 0.105 RESID 14 (H): CA 54.924 54.924 57.538 -2.614 RESID 14 (H): CB 29.102 29.102 30.088 -0.986 RESID 14 (H): H 8.398 8.398 8.121 0.277 RESID 15 (I): N 124.029 124.029 117.914 6.115 RESID 15 (I): HA 4.044 4.044 3.908 0.136 RESID 15 (I): CA 60.543 60.543 62.602 -2.059 RESID 15 (I): CB 38.059 38.059 38.417 -0.358 RESID 15 (I): H 8.151 8.151 8.216 -0.065 N HA C CA CB H RESID 3 (F): 3.714 -0.404 ----- 0.051 -1.170 0.136 RESID 4 (R): 1.164 -0.350 ----- 0.180 1.559 -0.179 RESID 5 (R): 4.393 -0.286 ----- ----- 0.361 0.541 RESID 6 (Y): 4.709 -0.222 ----- -3.178 ----- 0.366 RESID 7 (L): 5.358 -0.313 ----- -2.176 ----- -0.332 RESID 8 (S): 4.046 -0.149 ----- -3.432 ----- -0.309 RESID 9 (V): 8.078 -0.472 ----- -1.017 -0.974 0.599 RESID 10 (F): 3.168 -0.129 ----- ----- ----- 0.286 RESID 11 (F): 3.122 -0.106 ----- -2.829 ----- 0.218 RESID 12 (R): 4.814 0.152 ----- ----- 0.323 0.059 RESID 13 (K): 4.431 -0.209 ----- -1.647 -0.149 0.722 RESID 14 (H): 2.865 0.105 ----- -2.614 -0.986 0.277 RESID 15 (I): 6.115 0.136 ----- -2.059 -0.358 -0.065 DATA CS_STAT_INFO N RMS: 4.601 ppm Count: 13 Average Difference: -4.306 +/- 1.686 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 14 Average Difference: 0.207 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.124 ppm Count: 11 Average Difference: 1.736 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 9 Average Difference: 0.255 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 13 Average Difference: -0.178 +/- 0.337 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.838 -0.736 RESID 2 (K): CA 55.784 55.784 56.191 -0.407 RESID 2 (K): CB 32.422 32.422 33.659 -1.237 RESID 3 (F): N 122.251 122.251 118.884 3.367 RESID 3 (F): HA 4.389 4.389 4.813 -0.424 RESID 3 (F): CA 57.120 57.120 56.446 0.674 RESID 3 (F): CB 38.819 38.819 39.843 -1.024 RESID 3 (F): H 8.304 8.304 8.340 -0.036 RESID 4 (R): N 124.460 124.460 122.353 2.107 RESID 4 (R): HA 4.022 4.022 4.386 -0.364 RESID 4 (R): CA 55.240 55.240 55.028 0.212 RESID 4 (R): CB 30.166 30.166 28.463 1.703 RESID 4 (R): H 8.107 8.107 8.265 -0.159 RESID 5 (R): N 123.055 123.055 118.847 4.208 RESID 5 (R): HA 4.007 4.007 4.219 -0.212 RESID 5 (R): CB 30.181 30.181 30.007 0.174 RESID 5 (R): H 8.138 8.138 7.460 0.678 RESID 6 (Y): N 121.633 121.633 115.823 5.810 RESID 6 (Y): HA 4.384 4.384 4.689 -0.305 RESID 6 (Y): CA 57.103 57.103 59.146 -2.043 RESID 6 (Y): H 8.157 8.157 7.904 0.253 RESID 7 (L): N 124.288 124.288 119.294 4.994 RESID 7 (L): HA 4.167 4.167 4.431 -0.264 RESID 7 (L): CA 54.203 54.203 56.666 -2.463 RESID 7 (L): H 8.028 8.028 8.165 -0.137 RESID 8 (S): N 117.094 117.094 112.680 4.414 RESID 8 (S): HA 4.214 4.214 4.374 -0.160 RESID 8 (S): CA 57.600 57.600 60.865 -3.265 RESID 8 (S): H 8.124 8.124 8.431 -0.307 RESID 9 (V): N 121.580 121.580 114.236 7.344 RESID 9 (V): HA 3.841 3.841 4.321 -0.480 RESID 9 (V): CA 61.986 61.986 63.093 -1.107 RESID 9 (V): CB 31.851 31.851 32.885 -1.034 RESID 9 (V): H 7.958 7.958 7.524 0.434 RESID 10 (F): N 123.076 123.076 119.693 3.383 RESID 10 (F): HA 4.357 4.357 4.737 -0.380 RESID 10 (F): H 8.020 8.020 7.585 0.435 RESID 11 (F): N 122.150 122.150 121.669 0.481 RESID 11 (F): HA 4.355 4.355 4.454 -0.099 RESID 11 (F): CA 57.157 57.157 59.911 -2.755 RESID 11 (F): H 7.921 7.921 8.259 -0.338 RESID 12 (R): N 123.435 123.435 120.403 3.032 RESID 12 (R): HA 4.021 4.021 3.340 0.681 RESID 12 (R): CB 30.049 30.049 28.738 1.311 RESID 12 (R): H 7.937 7.937 8.285 -0.348 RESID 13 (K): N 123.050 123.050 119.055 3.995 RESID 13 (K): HA 4.010 4.010 4.053 -0.043 RESID 13 (K): CA 55.548 55.548 58.514 -2.966 RESID 13 (K): CB 32.423 32.423 31.868 0.555 RESID 13 (K): H 8.132 8.132 7.481 0.651 RESID 14 (H): N 121.316 121.316 118.447 2.869 RESID 14 (H): HA 4.497 4.497 4.214 0.283 RESID 14 (H): CA 54.924 54.924 58.613 -3.689 RESID 14 (H): CB 29.102 29.102 29.881 -0.779 RESID 14 (H): H 8.398 8.398 7.562 0.836 RESID 15 (I): N 124.029 124.029 117.144 6.885 RESID 15 (I): HA 4.044 4.044 4.130 -0.086 RESID 15 (I): CA 60.543 60.543 62.745 -2.202 RESID 15 (I): CB 38.059 38.059 38.670 -0.611 RESID 15 (I): H 8.151 8.151 8.085 0.066 N HA C CA CB H RESID 3 (F): 3.367 -0.424 ----- 0.674 -1.024 -0.036 RESID 4 (R): 2.107 -0.364 ----- 0.212 1.703 -0.159 RESID 5 (R): 4.208 -0.212 ----- ----- 0.174 0.678 RESID 6 (Y): 5.810 -0.305 ----- -2.043 ----- 0.253 RESID 7 (L): 4.994 -0.264 ----- -2.463 ----- -0.137 RESID 8 (S): 4.414 -0.160 ----- -3.265 ----- -0.307 RESID 9 (V): 7.344 -0.480 ----- -1.107 -1.034 0.434 RESID 10 (F): 3.383 -0.380 ----- ----- ----- 0.435 RESID 11 (F): 0.481 -0.099 ----- -2.755 ----- -0.338 RESID 12 (R): 3.032 0.681 ----- ----- 1.311 -0.348 RESID 13 (K): 3.995 -0.043 ----- -2.966 0.555 0.651 RESID 14 (H): 2.869 0.283 ----- -3.689 -0.779 0.836 RESID 15 (I): 6.885 -0.086 ----- -2.202 -0.611 0.066 DATA CS_STAT_INFO N RMS: 4.455 ppm Count: 13 Average Difference: -4.068 +/- 1.891 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 14 Average Difference: 0.185 +/- 0.345 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: 2.289 ppm Count: 11 Average Difference: 1.819 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 9 Average Difference: 0.105 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 13 Average Difference: -0.156 +/- 0.417 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.102 4.102 4.882 -0.780 RESID 2 (K): CA 55.784 55.784 56.446 -0.661 RESID 2 (K): CB 32.422 32.422 33.636 -1.214 RESID 3 (F): N 122.251 122.251 121.364 0.887 RESID 3 (F): HA 4.389 4.389 4.860 -0.471 RESID 3 (F): CA 57.120 57.120 56.530 0.590 RESID 3 (F): CB 38.819 38.819 39.538 -0.719 RESID 3 (F): H 8.304 8.304 8.415 -0.111 RESID 4 (R): N 124.460 124.460 123.126 1.334 RESID 4 (R): HA 4.022 4.022 4.299 -0.277 RESID 4 (R): CA 55.240 55.240 55.360 -0.120 RESID 4 (R): CB 30.166 30.166 28.584 1.582 RESID 4 (R): H 8.107 8.107 8.182 -0.075 RESID 5 (R): N 123.055 123.055 117.776 5.279 RESID 5 (R): HA 4.007 4.007 4.353 -0.346 RESID 5 (R): CB 30.181 30.181 30.385 -0.204 RESID 5 (R): H 8.138 8.138 7.761 0.377 RESID 6 (Y): N 121.633 121.633 115.949 5.684 RESID 6 (Y): HA 4.384 4.384 4.646 -0.262 RESID 6 (Y): CA 57.103 57.103 59.233 -2.130 RESID 6 (Y): H 8.157 8.157 7.762 0.395 RESID 7 (L): N 124.288 124.288 119.249 5.039 RESID 7 (L): HA 4.167 4.167 4.451 -0.284 RESID 7 (L): CA 54.203 54.203 56.809 -2.606 RESID 7 (L): H 8.028 8.028 7.956 0.072 RESID 8 (S): N 117.094 117.094 113.271 3.823 RESID 8 (S): HA 4.214 4.214 4.388 -0.174 RESID 8 (S): CA 57.600 57.600 61.092 -3.492 RESID 8 (S): H 8.124 8.124 8.336 -0.212 RESID 9 (V): N 121.580 121.580 115.071 6.509 RESID 9 (V): HA 3.841 3.841 4.297 -0.456 RESID 9 (V): CA 61.986 61.986 63.313 -1.327 RESID 9 (V): CB 31.851 31.851 33.177 -1.326 RESID 9 (V): H 7.958 7.958 7.497 0.461 RESID 10 (F): N 123.076 123.076 121.807 1.269 RESID 10 (F): HA 4.357 4.357 4.770 -0.413 RESID 10 (F): H 8.020 8.020 7.657 0.363 RESID 11 (F): N 122.150 122.150 121.623 0.527 RESID 11 (F): HA 4.355 4.355 4.555 -0.200 RESID 11 (F): CA 57.157 57.157 59.690 -2.533 RESID 11 (F): H 7.921 7.921 8.195 -0.274 RESID 12 (R): N 123.435 123.435 117.694 5.741 RESID 12 (R): HA 4.021 4.021 3.513 0.508 RESID 12 (R): CB 30.049 30.049 29.626 0.423 RESID 12 (R): H 7.937 7.937 7.740 0.197 RESID 13 (K): N 123.050 123.050 119.990 3.060 RESID 13 (K): HA 4.010 4.010 4.158 -0.148 RESID 13 (K): CA 55.548 55.548 56.373 -0.825 RESID 13 (K): CB 32.423 32.423 30.335 2.088 RESID 13 (K): H 8.132 8.132 7.568 0.564 RESID 14 (H): N 121.316 121.316 118.444 2.872 RESID 14 (H): HA 4.497 4.497 4.590 -0.093 RESID 14 (H): CA 54.924 54.924 57.954 -3.030 RESID 14 (H): CB 29.102 29.102 32.003 -2.901 RESID 14 (H): H 8.398 8.398 8.477 -0.079 RESID 15 (I): N 124.029 124.029 119.459 4.570 RESID 15 (I): HA 4.044 4.044 4.304 -0.260 RESID 15 (I): CA 60.543 60.543 62.199 -1.655 RESID 15 (I): CB 38.059 38.059 39.320 -1.261 RESID 15 (I): H 8.151 8.151 8.252 -0.101 N HA C CA CB H RESID 3 (F): 0.887 -0.471 ----- 0.590 -0.719 -0.111 RESID 4 (R): 1.334 -0.277 ----- -0.120 1.582 -0.075 RESID 5 (R): 5.279 -0.346 ----- ----- -0.204 0.377 RESID 6 (Y): 5.684 -0.262 ----- -2.130 ----- 0.395 RESID 7 (L): 5.039 -0.284 ----- -2.606 ----- 0.072 RESID 8 (S): 3.823 -0.174 ----- -3.492 ----- -0.212 RESID 9 (V): 6.509 -0.456 ----- -1.327 -1.326 0.461 RESID 10 (F): 1.269 -0.413 ----- ----- ----- 0.363 RESID 11 (F): 0.527 -0.200 ----- -2.533 ----- -0.274 RESID 12 (R): 5.741 0.508 ----- ----- 0.423 0.197 RESID 13 (K): 3.060 -0.148 ----- -0.825 2.088 0.564 RESID 14 (H): 2.872 -0.093 ----- -3.030 -2.901 -0.079 RESID 15 (I): 4.570 -0.260 ----- -1.655 -1.261 -0.101 DATA CS_STAT_INFO N RMS: 4.099 ppm Count: 13 Average Difference: -3.584 +/- 2.071 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 14 Average Difference: 0.261 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.025 ppm Count: 11 Average Difference: 1.617 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 9 Average Difference: 0.393 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 13 Average Difference: -0.121 +/- 0.284 ppm