For BMRB entry 17689: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 120.421 2.479 RESID 2 (V): HA 4.163 4.163 4.146 0.017 RESID 2 (V): H 8.565 8.565 8.173 0.392 RESID 3 (Q): N 123.880 123.880 121.429 2.451 RESID 3 (Q): HA 4.320 4.320 4.116 0.204 RESID 3 (Q): H 8.473 8.473 8.758 -0.285 RESID 4 (N): N 119.910 119.910 123.713 -3.803 RESID 4 (N): HA 4.650 4.650 4.635 0.015 RESID 4 (N): H 8.381 8.381 8.814 -0.433 RESID 5 (D): N 119.700 119.700 118.202 1.498 RESID 5 (D): HA 4.568 4.568 4.737 -0.169 RESID 5 (D): H 8.238 8.238 8.352 -0.114 RESID 6 (F): N 119.540 119.540 117.744 1.796 RESID 6 (F): HA 4.663 4.663 4.094 0.569 RESID 6 (F): H 8.025 8.025 8.314 -0.289 RESID 7 (V): N 120.550 120.550 121.495 -0.945 RESID 7 (V): HA 4.158 4.158 3.889 0.269 RESID 7 (V): H 7.985 7.985 7.760 0.225 RESID 8 (D): N 123.470 123.470 127.914 -4.444 RESID 8 (D): HA 4.623 4.623 4.840 -0.217 RESID 8 (D): H 8.205 8.205 8.405 -0.200 RESID 9 (S): N 116.500 116.500 115.074 1.426 RESID 9 (S): HA 4.785 4.785 4.742 0.043 RESID 9 (S): H 8.337 8.337 8.025 0.312 RESID 10 (Y): N 120.450 120.450 121.180 -0.730 RESID 10 (Y): HA 5.053 5.053 4.428 0.625 RESID 10 (Y): H 9.584 9.584 8.497 1.087 RESID 11 (D): N 121.160 121.160 123.864 -2.704 RESID 11 (D): HA 5.533 5.533 4.918 0.615 RESID 11 (D): H 8.970 8.970 8.961 0.009 RESID 12 (V): N 123.530 123.530 127.600 -4.070 RESID 12 (V): HA 5.293 5.293 4.905 0.388 RESID 12 (V): H 9.182 9.182 8.953 0.229 RESID 13 (T): N 124.760 124.760 124.532 0.228 RESID 13 (T): HA 5.139 5.139 4.920 0.219 RESID 13 (T): H 9.172 9.172 8.935 0.237 RESID 14 (M): N 124.600 124.600 125.261 -0.661 RESID 14 (M): HA 5.216 5.216 5.152 0.064 RESID 14 (M): H 9.172 9.172 9.220 -0.048 RESID 15 (L): N 125.470 125.470 120.294 5.176 RESID 15 (L): HA 4.441 4.441 5.029 -0.588 RESID 15 (L): H 8.934 8.934 8.955 -0.021 RESID 16 (L): N 129.120 129.120 122.335 6.785 RESID 16 (L): HA 5.185 5.185 4.940 0.245 RESID 16 (L): H 8.674 8.674 8.583 0.091 RESID 17 (Q): N 118.200 118.200 119.621 -1.421 RESID 17 (Q): HA 5.312 5.312 4.658 0.654 RESID 17 (Q): H 8.638 8.638 8.436 0.202 RESID 18 (D): N 126.700 126.700 127.533 -0.833 RESID 18 (D): HA 4.808 4.808 4.745 0.063 RESID 18 (D): H 8.877 8.877 8.877 0.000 RESID 19 (D): N 117.840 117.840 122.564 -4.724 RESID 19 (D): HA 4.454 4.454 4.456 -0.002 RESID 19 (D): H 8.775 8.775 8.679 0.096 RESID 20 (D): N 118.400 118.400 118.255 0.145 RESID 20 (D): HA 4.841 4.841 4.557 0.284 RESID 20 (D): H 8.261 8.261 8.464 -0.203 RESID 21 (G): N 108.270 108.270 105.519 2.751 RESID 21 (G): H 8.188 8.188 8.038 0.150 RESID 22 (K): N 123.480 123.480 119.104 4.376 RESID 22 (K): HA 4.305 4.305 4.614 -0.309 RESID 22 (K): H 8.433 8.433 7.746 0.687 RESID 23 (Q): N 122.260 122.260 120.379 1.881 RESID 23 (Q): HA 5.710 5.710 5.054 0.656 RESID 23 (Q): H 8.426 8.426 8.497 -0.071 RESID 24 (Y): N 120.420 120.420 118.981 1.439 RESID 24 (Y): HA 4.904 4.904 4.855 0.049 RESID 24 (Y): H 8.927 8.927 8.785 0.142 RESID 25 (Y): N 118.880 118.880 120.821 -1.941 RESID 25 (Y): HA 5.384 5.384 5.004 0.380 RESID 25 (Y): H 8.654 8.654 8.688 -0.034 RESID 26 (E): N 120.270 120.270 122.203 -1.933 RESID 26 (E): HA 4.620 4.620 4.763 -0.143 RESID 26 (E): H 9.067 9.067 8.962 0.105 RESID 27 (Y): N 123.610 123.610 122.282 1.328 RESID 27 (Y): HA 5.419 5.419 4.713 0.706 RESID 27 (Y): H 8.654 8.654 8.479 0.175 RESID 28 (H): N 120.690 120.690 124.905 -4.215 RESID 28 (H): HA 4.858 4.858 4.864 -0.006 RESID 28 (H): H 9.114 9.114 9.440 -0.326 RESID 29 (K): N 124.700 124.700 122.477 2.223 RESID 29 (K): HA 4.961 4.961 4.211 0.750 RESID 29 (K): H 8.871 8.871 8.535 0.336 RESID 30 (G): N 112.960 112.960 108.316 4.644 RESID 30 (G): H 8.739 8.739 8.515 0.224 RESID 31 (L): N 122.260 122.260 118.894 3.366 RESID 31 (L): HA 4.782 4.782 4.678 0.104 RESID 31 (L): H 9.349 9.349 8.220 1.129 RESID 32 (S): N 117.760 117.760 113.636 4.124 RESID 32 (S): HA 5.053 5.053 4.744 0.309 RESID 32 (S): H 8.993 8.993 8.377 0.616 RESID 33 (L): N 122.480 122.480 121.634 0.846 RESID 33 (L): HA 4.101 4.101 3.917 0.184 RESID 33 (L): H 9.582 9.582 8.473 1.109 RESID 34 (S): N 113.790 113.790 114.491 -0.701 RESID 34 (S): HA 4.210 4.210 4.235 -0.025 RESID 34 (S): H 8.324 8.324 7.857 0.467 RESID 35 (D): N 121.960 121.960 122.660 -0.700 RESID 35 (D): HA 4.443 4.443 4.480 -0.037 RESID 35 (D): H 7.938 7.938 7.446 0.492 RESID 36 (F): N 122.350 122.350 122.455 -0.105 RESID 36 (F): HA 4.100 4.100 4.015 0.085 RESID 36 (F): H 8.649 8.649 8.778 -0.129 RESID 37 (E): N 120.010 120.010 119.193 0.817 RESID 37 (E): HA 3.288 3.288 3.787 -0.499 RESID 37 (E): H 8.169 8.169 7.936 0.233 RESID 38 (V): N 119.850 119.850 119.798 0.052 RESID 38 (V): HA 3.562 3.562 3.650 -0.088 RESID 38 (V): H 7.404 7.404 7.392 0.012 RESID 39 (L): N 121.490 121.490 122.017 -0.527 RESID 39 (L): HA 3.958 3.958 3.897 0.061 RESID 39 (L): H 7.593 7.593 8.254 -0.661 RESID 40 (Y): N 120.440 120.440 119.598 0.842 RESID 40 (Y): HA 3.647 3.647 4.147 -0.500 RESID 40 (Y): H 8.743 8.743 8.593 0.150 RESID 41 (G): N 105.790 105.790 105.702 0.088 RESID 41 (G): H 7.678 7.678 7.907 -0.229 RESID 42 (N): N 116.630 116.630 117.087 -0.457 RESID 42 (N): HA 4.790 4.790 4.817 -0.027 RESID 42 (N): H 7.370 7.370 8.154 -0.784 RESID 43 (T): N 117.900 117.900 115.397 2.503 RESID 43 (T): HA 4.052 4.052 4.165 -0.113 RESID 43 (T): H 7.271 7.271 7.913 -0.642 RESID 44 (A): HA 4.303 4.303 3.877 0.426 RESID 44 (A): H 8.500 8.500 8.357 0.143 RESID 45 (D): N 117.770 117.770 119.298 -1.528 RESID 45 (D): HA 4.877 4.877 4.692 0.185 RESID 45 (D): H 7.403 7.403 7.949 -0.546 RESID 46 (E): N 118.810 118.810 121.193 -2.383 RESID 46 (E): HA 4.068 4.068 4.292 -0.224 RESID 46 (E): H 7.704 7.704 8.702 -0.998 RESID 47 (I): HA 3.890 3.890 4.019 -0.129 RESID 47 (I): H 8.530 8.530 8.186 0.344 RESID 48 (I): N 129.130 129.130 127.988 1.142 RESID 48 (I): HA 4.322 4.322 4.249 0.073 RESID 48 (I): H 9.177 9.177 9.073 0.104 RESID 49 (K): N 115.080 115.080 118.531 -3.451 RESID 49 (K): HA 5.314 5.314 4.691 0.623 RESID 49 (K): H 7.964 7.964 7.830 0.134 RESID 50 (L): N 122.010 122.010 116.586 5.424 RESID 50 (L): HA 5.213 5.213 5.530 -0.317 RESID 50 (L): H 9.012 9.012 8.349 0.663 RESID 51 (R): N 127.740 127.740 119.277 8.463 RESID 51 (R): HA 5.211 5.211 4.727 0.484 RESID 51 (R): H 9.503 9.503 8.757 0.746 RESID 52 (L): N 124.920 124.920 123.014 1.906 RESID 52 (L): HA 5.173 5.173 5.397 -0.224 RESID 52 (L): H 8.658 8.658 8.374 0.284 RESID 53 (D): N 124.020 124.020 124.396 -0.376 RESID 53 (D): HA 5.448 5.448 5.037 0.411 RESID 53 (D): H 8.773 8.773 9.277 -0.504 RESID 54 (K): N 126.280 126.280 124.870 1.410 RESID 54 (K): HA 3.793 3.793 3.725 0.068 RESID 54 (K): H 8.762 8.762 8.334 0.428 RESID 55 (V): N 128.630 128.630 121.510 7.120 RESID 55 (V): HA 3.900 3.900 4.014 -0.114 RESID 55 (V): H 8.630 8.630 7.941 0.689 N HA C CA CB H RESID 3 (Q): 2.451 0.204 ----- ----- ----- -0.285 RESID 4 (N): -3.803 0.015 ----- ----- ----- -0.433 RESID 5 (D): 1.498 -0.169 ----- ----- ----- -0.114 RESID 6 (F): 1.796 0.569 ----- ----- ----- -0.289 RESID 7 (V): -0.945 0.269 ----- ----- ----- 0.225 RESID 8 (D): -4.444 -0.217 ----- ----- ----- -0.200 RESID 9 (S): 1.426 0.043 ----- ----- ----- 0.312 RESID 10 (Y): -0.730 0.625 ----- ----- ----- 1.087 RESID 11 (D): -2.704 0.615 ----- ----- ----- 0.009 RESID 12 (V): -4.070 0.388 ----- ----- ----- 0.229 RESID 13 (T): 0.228 0.219 ----- ----- ----- 0.237 RESID 14 (M): -0.661 0.064 ----- ----- ----- -0.048 RESID 15 (L): 5.176 -0.588 ----- ----- ----- -0.021 RESID 16 (L): 6.785 0.245 ----- ----- ----- 0.091 RESID 17 (Q): -1.421 0.654 ----- ----- ----- 0.202 RESID 18 (D): -0.833 0.063 ----- ----- ----- 0.000 RESID 19 (D): -4.724 -0.002 ----- ----- ----- 0.096 RESID 20 (D): 0.145 0.284 ----- ----- ----- -0.203 RESID 21 (G): 2.751 ----- ----- ----- ----- 0.150 RESID 22 (K): 4.376 -0.309 ----- ----- ----- 0.687 RESID 23 (Q): 1.881 0.656 ----- ----- ----- -0.071 RESID 24 (Y): 1.439 0.049 ----- ----- ----- 0.142 RESID 25 (Y): -1.941 0.380 ----- ----- ----- -0.034 RESID 26 (E): -1.933 -0.143 ----- ----- ----- 0.105 RESID 27 (Y): 1.328 0.706 ----- ----- ----- 0.175 RESID 28 (H): -4.215 -0.006 ----- ----- ----- -0.326 RESID 29 (K): 2.223 0.750 ----- ----- ----- 0.336 RESID 30 (G): 4.644 ----- ----- ----- ----- 0.224 RESID 31 (L): 3.366 0.104 ----- ----- ----- 1.129 RESID 32 (S): 4.124 0.309 ----- ----- ----- 0.616 RESID 33 (L): 0.846 0.184 ----- ----- ----- 1.109 RESID 34 (S): -0.701 -0.025 ----- ----- ----- 0.467 RESID 35 (D): -0.700 -0.037 ----- ----- ----- 0.492 RESID 36 (F): -0.105 0.085 ----- ----- ----- -0.129 RESID 37 (E): 0.817 -0.499 ----- ----- ----- 0.233 RESID 38 (V): 0.052 -0.088 ----- ----- ----- 0.012 RESID 39 (L): -0.527 0.061 ----- ----- ----- -0.661 RESID 40 (Y): 0.842 -0.500 ----- ----- ----- 0.150 RESID 41 (G): 0.088 ----- ----- ----- ----- -0.229 RESID 42 (N): -0.457 -0.027 ----- ----- ----- -0.784 RESID 43 (T): 2.503 -0.113 ----- ----- ----- -0.642 RESID 44 (A): ----- 0.426 ----- ----- ----- 0.143 RESID 45 (D): -1.528 0.185 ----- ----- ----- -0.546 RESID 46 (E): -2.383 -0.224 ----- ----- ----- -0.998 RESID 47 (I): ----- -0.129 ----- ----- ----- 0.344 RESID 48 (I): 1.142 0.073 ----- ----- ----- 0.104 RESID 49 (K): -3.451 0.623 ----- ----- ----- 0.134 RESID 50 (L): 5.424 -0.317 ----- ----- ----- 0.663 RESID 51 (R): 8.463 0.484 ----- ----- ----- 0.746 RESID 52 (L): 1.906 -0.224 ----- ----- ----- 0.284 RESID 53 (D): -0.376 0.411 ----- ----- ----- -0.504 RESID 54 (K): 1.410 0.068 ----- ----- ----- 0.428 RESID 55 (V): 7.120 -0.114 ----- ----- ----- 0.689 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 52 Average Difference: -0.694 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 57 Average Difference: -0.128 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 54 Average Difference: -0.110 +/- 0.449 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 125.323 -2.423 RESID 2 (V): HA 4.163 4.163 3.913 0.250 RESID 2 (V): H 8.565 8.565 8.425 0.140 RESID 3 (Q): N 123.880 123.880 125.288 -1.408 RESID 3 (Q): HA 4.320 4.320 3.968 0.352 RESID 3 (Q): H 8.473 8.473 8.823 -0.350 RESID 4 (N): N 119.910 119.910 118.262 1.648 RESID 4 (N): HA 4.650 4.650 4.542 0.108 RESID 4 (N): H 8.381 8.381 7.926 0.455 RESID 5 (D): N 119.700 119.700 117.254 2.446 RESID 5 (D): HA 4.568 4.568 4.693 -0.125 RESID 5 (D): H 8.238 8.238 7.827 0.411 RESID 6 (F): N 119.540 119.540 119.527 0.013 RESID 6 (F): HA 4.663 4.663 4.167 0.496 RESID 6 (F): H 8.025 8.025 8.871 -0.846 RESID 7 (V): N 120.550 120.550 119.070 1.480 RESID 7 (V): HA 4.158 4.158 3.985 0.173 RESID 7 (V): H 7.985 7.985 7.836 0.149 RESID 8 (D): N 123.470 123.470 123.285 0.185 RESID 8 (D): HA 4.623 4.623 4.260 0.363 RESID 8 (D): H 8.205 8.205 8.522 -0.317 RESID 9 (S): N 116.500 116.500 111.164 5.336 RESID 9 (S): HA 4.785 4.785 4.115 0.670 RESID 9 (S): H 8.337 8.337 8.383 -0.046 RESID 10 (Y): N 120.450 120.450 119.899 0.551 RESID 10 (Y): HA 5.053 5.053 4.848 0.205 RESID 10 (Y): H 9.584 9.584 8.048 1.536 RESID 11 (D): N 121.160 121.160 122.078 -0.918 RESID 11 (D): HA 5.533 5.533 5.179 0.354 RESID 11 (D): H 8.970 8.970 9.208 -0.238 RESID 12 (V): N 123.530 123.530 125.598 -2.068 RESID 12 (V): HA 5.293 5.293 5.060 0.233 RESID 12 (V): H 9.182 9.182 9.142 0.040 RESID 13 (T): N 124.760 124.760 123.669 1.091 RESID 13 (T): HA 5.139 5.139 4.783 0.356 RESID 13 (T): H 9.172 9.172 9.287 -0.115 RESID 14 (M): N 124.600 124.600 127.027 -2.427 RESID 14 (M): HA 5.216 5.216 5.466 -0.250 RESID 14 (M): H 9.172 9.172 8.771 0.401 RESID 15 (L): N 125.470 125.470 119.611 5.859 RESID 15 (L): HA 4.441 4.441 5.219 -0.778 RESID 15 (L): H 8.934 8.934 9.000 -0.066 RESID 16 (L): N 129.120 129.120 118.449 10.671 RESID 16 (L): HA 5.185 5.185 5.106 0.079 RESID 16 (L): H 8.674 8.674 8.834 -0.160 RESID 17 (Q): N 118.200 118.200 119.212 -1.012 RESID 17 (Q): HA 5.312 5.312 4.826 0.486 RESID 17 (Q): H 8.638 8.638 8.174 0.464 RESID 18 (D): N 126.700 126.700 126.007 0.693 RESID 18 (D): HA 4.808 4.808 4.959 -0.151 RESID 18 (D): H 8.877 8.877 9.090 -0.213 RESID 19 (D): N 117.840 117.840 122.704 -4.864 RESID 19 (D): HA 4.454 4.454 4.411 0.043 RESID 19 (D): H 8.775 8.775 8.521 0.254 RESID 20 (D): N 118.400 118.400 117.259 1.141 RESID 20 (D): HA 4.841 4.841 4.643 0.198 RESID 20 (D): H 8.261 8.261 8.607 -0.346 RESID 21 (G): N 108.270 108.270 106.601 1.669 RESID 21 (G): H 8.188 8.188 7.581 0.607 RESID 22 (K): N 123.480 123.480 120.190 3.290 RESID 22 (K): HA 4.305 4.305 4.425 -0.120 RESID 22 (K): H 8.433 8.433 7.866 0.567 RESID 23 (Q): N 122.260 122.260 119.601 2.659 RESID 23 (Q): HA 5.710 5.710 5.191 0.519 RESID 23 (Q): H 8.426 8.426 8.539 -0.113 RESID 24 (Y): N 120.420 120.420 118.664 1.756 RESID 24 (Y): HA 4.904 4.904 4.931 -0.027 RESID 24 (Y): H 8.927 8.927 8.652 0.275 RESID 25 (Y): N 118.880 118.880 122.966 -4.086 RESID 25 (Y): HA 5.384 5.384 5.133 0.251 RESID 25 (Y): H 8.654 8.654 8.756 -0.102 RESID 26 (E): N 120.270 120.270 128.137 -7.867 RESID 26 (E): HA 4.620 4.620 4.686 -0.066 RESID 26 (E): H 9.067 9.067 8.883 0.184 RESID 27 (Y): N 123.610 123.610 124.881 -1.271 RESID 27 (Y): HA 5.419 5.419 4.822 0.597 RESID 27 (Y): H 8.654 8.654 8.377 0.277 RESID 28 (H): N 120.690 120.690 127.132 -6.442 RESID 28 (H): HA 4.858 4.858 4.642 0.216 RESID 28 (H): H 9.114 9.114 8.815 0.299 RESID 29 (K): N 124.700 124.700 123.796 0.904 RESID 29 (K): HA 4.961 4.961 4.363 0.598 RESID 29 (K): H 8.871 8.871 8.425 0.446 RESID 30 (G): N 112.960 112.960 110.877 2.083 RESID 30 (G): H 8.739 8.739 8.185 0.554 RESID 31 (L): N 122.260 122.260 114.738 7.522 RESID 31 (L): HA 4.782 4.782 4.942 -0.160 RESID 31 (L): H 9.349 9.349 7.631 1.718 RESID 32 (S): N 117.760 117.760 113.287 4.473 RESID 32 (S): HA 5.053 5.053 4.722 0.331 RESID 32 (S): H 8.993 8.993 8.279 0.714 RESID 33 (L): N 122.480 122.480 121.771 0.709 RESID 33 (L): HA 4.101 4.101 4.108 -0.007 RESID 33 (L): H 9.582 9.582 8.436 1.146 RESID 34 (S): N 113.790 113.790 114.689 -0.899 RESID 34 (S): HA 4.210 4.210 4.153 0.057 RESID 34 (S): H 8.324 8.324 8.271 0.053 RESID 35 (D): N 121.960 121.960 122.254 -0.294 RESID 35 (D): HA 4.443 4.443 4.536 -0.093 RESID 35 (D): H 7.938 7.938 7.802 0.136 RESID 36 (F): N 122.350 122.350 121.919 0.431 RESID 36 (F): HA 4.100 4.100 4.115 -0.015 RESID 36 (F): H 8.649 8.649 8.041 0.608 RESID 37 (E): N 120.010 120.010 118.802 1.208 RESID 37 (E): HA 3.288 3.288 3.616 -0.328 RESID 37 (E): H 8.169 8.169 8.526 -0.357 RESID 38 (V): N 119.850 119.850 120.063 -0.213 RESID 38 (V): HA 3.562 3.562 3.643 -0.081 RESID 38 (V): H 7.404 7.404 7.189 0.215 RESID 39 (L): N 121.490 121.490 121.847 -0.357 RESID 39 (L): HA 3.958 3.958 3.869 0.089 RESID 39 (L): H 7.593 7.593 7.984 -0.391 RESID 40 (Y): N 120.440 120.440 119.899 0.541 RESID 40 (Y): HA 3.647 3.647 4.117 -0.470 RESID 40 (Y): H 8.743 8.743 8.717 0.026 RESID 41 (G): N 105.790 105.790 105.456 0.334 RESID 41 (G): H 7.678 7.678 8.287 -0.609 RESID 42 (N): N 116.630 116.630 117.723 -1.093 RESID 42 (N): HA 4.790 4.790 4.789 0.001 RESID 42 (N): H 7.370 7.370 8.209 -0.839 RESID 43 (T): N 117.900 117.900 112.113 5.787 RESID 43 (T): HA 4.052 4.052 4.487 -0.435 RESID 43 (T): H 7.271 7.271 7.729 -0.458 RESID 44 (A): HA 4.303 4.303 4.181 0.122 RESID 44 (A): H 8.500 8.500 7.719 0.781 RESID 45 (D): N 117.770 117.770 122.725 -4.955 RESID 45 (D): HA 4.877 4.877 4.682 0.195 RESID 45 (D): H 7.403 7.403 8.127 -0.724 RESID 46 (E): N 118.810 118.810 122.186 -3.376 RESID 46 (E): HA 4.068 4.068 3.913 0.155 RESID 46 (E): H 7.704 7.704 8.804 -1.100 RESID 47 (I): HA 3.890 3.890 3.823 0.067 RESID 47 (I): H 8.530 8.530 8.218 0.312 RESID 48 (I): N 129.130 129.130 127.645 1.485 RESID 48 (I): HA 4.322 4.322 4.398 -0.076 RESID 48 (I): H 9.177 9.177 8.472 0.705 RESID 49 (K): N 115.080 115.080 118.828 -3.748 RESID 49 (K): HA 5.314 5.314 4.657 0.657 RESID 49 (K): H 7.964 7.964 7.904 0.060 RESID 50 (L): N 122.010 122.010 122.489 -0.479 RESID 50 (L): HA 5.213 5.213 5.130 0.083 RESID 50 (L): H 9.012 9.012 8.547 0.465 RESID 51 (R): N 127.740 127.740 128.055 -0.315 RESID 51 (R): HA 5.211 5.211 4.779 0.432 RESID 51 (R): H 9.503 9.503 9.127 0.376 RESID 52 (L): N 124.920 124.920 127.179 -2.259 RESID 52 (L): HA 5.173 5.173 5.350 -0.177 RESID 52 (L): H 8.658 8.658 8.557 0.101 RESID 53 (D): N 124.020 124.020 124.501 -0.481 RESID 53 (D): HA 5.448 5.448 4.959 0.489 RESID 53 (D): H 8.773 8.773 8.713 0.060 RESID 54 (K): N 126.280 126.280 123.941 2.339 RESID 54 (K): HA 3.793 3.793 3.385 0.408 RESID 54 (K): H 8.762 8.762 8.514 0.248 RESID 55 (V): N 128.630 128.630 126.651 1.979 RESID 55 (V): HA 3.900 3.900 3.835 0.065 RESID 55 (V): H 8.630 8.630 8.216 0.414 N HA C CA CB H RESID 3 (Q): -1.408 0.352 ----- ----- ----- -0.350 RESID 4 (N): 1.648 0.108 ----- ----- ----- 0.455 RESID 5 (D): 2.446 -0.125 ----- ----- ----- 0.411 RESID 6 (F): 0.013 0.496 ----- ----- ----- -0.846 RESID 7 (V): 1.480 0.173 ----- ----- ----- 0.149 RESID 8 (D): 0.185 0.363 ----- ----- ----- -0.317 RESID 9 (S): 5.336 0.670 ----- ----- ----- -0.046 RESID 10 (Y): 0.551 0.205 ----- ----- ----- 1.536 RESID 11 (D): -0.918 0.354 ----- ----- ----- -0.238 RESID 12 (V): -2.068 0.233 ----- ----- ----- 0.040 RESID 13 (T): 1.091 0.356 ----- ----- ----- -0.115 RESID 14 (M): -2.427 -0.250 ----- ----- ----- 0.401 RESID 15 (L): 5.859 -0.778 ----- ----- ----- -0.066 RESID 16 (L): 10.671 0.079 ----- ----- ----- -0.160 RESID 17 (Q): -1.012 0.486 ----- ----- ----- 0.464 RESID 18 (D): 0.693 -0.151 ----- ----- ----- -0.213 RESID 19 (D): -4.864 0.043 ----- ----- ----- 0.254 RESID 20 (D): 1.141 0.198 ----- ----- ----- -0.346 RESID 21 (G): 1.669 ----- ----- ----- ----- 0.607 RESID 22 (K): 3.290 -0.120 ----- ----- ----- 0.567 RESID 23 (Q): 2.659 0.519 ----- ----- ----- -0.113 RESID 24 (Y): 1.756 -0.027 ----- ----- ----- 0.275 RESID 25 (Y): -4.086 0.251 ----- ----- ----- -0.102 RESID 26 (E): -7.867 -0.066 ----- ----- ----- 0.184 RESID 27 (Y): -1.271 0.597 ----- ----- ----- 0.277 RESID 28 (H): -6.442 0.216 ----- ----- ----- 0.299 RESID 29 (K): 0.904 0.598 ----- ----- ----- 0.446 RESID 30 (G): 2.083 ----- ----- ----- ----- 0.554 RESID 31 (L): 7.522 -0.160 ----- ----- ----- 1.718 RESID 32 (S): 4.473 0.331 ----- ----- ----- 0.714 RESID 33 (L): 0.709 -0.007 ----- ----- ----- 1.146 RESID 34 (S): -0.899 0.057 ----- ----- ----- 0.053 RESID 35 (D): -0.294 -0.093 ----- ----- ----- 0.136 RESID 36 (F): 0.431 -0.015 ----- ----- ----- 0.608 RESID 37 (E): 1.208 -0.328 ----- ----- ----- -0.357 RESID 38 (V): -0.213 -0.081 ----- ----- ----- 0.215 RESID 39 (L): -0.357 0.089 ----- ----- ----- -0.391 RESID 40 (Y): 0.541 -0.470 ----- ----- ----- 0.026 RESID 41 (G): 0.334 ----- ----- ----- ----- -0.609 RESID 42 (N): -1.093 0.001 ----- ----- ----- -0.839 RESID 43 (T): 5.787 -0.435 ----- ----- ----- -0.458 RESID 44 (A): ----- 0.122 ----- ----- ----- 0.781 RESID 45 (D): -4.955 0.195 ----- ----- ----- -0.724 RESID 46 (E): -3.376 0.155 ----- ----- ----- -1.100 RESID 47 (I): ----- 0.067 ----- ----- ----- 0.312 RESID 48 (I): 1.485 -0.076 ----- ----- ----- 0.705 RESID 49 (K): -3.748 0.657 ----- ----- ----- 0.060 RESID 50 (L): -0.479 0.083 ----- ----- ----- 0.465 RESID 51 (R): -0.315 0.432 ----- ----- ----- 0.376 RESID 52 (L): -2.259 -0.177 ----- ----- ----- 0.101 RESID 53 (D): -0.481 0.489 ----- ----- ----- 0.060 RESID 54 (K): 2.339 0.408 ----- ----- ----- 0.248 RESID 55 (V): 1.979 0.065 ----- ----- ----- 0.414 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 52 Average Difference: -0.327 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 57 Average Difference: -0.128 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 54 Average Difference: -0.145 +/- 0.534 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 116.647 6.253 RESID 2 (V): HA 4.163 4.163 4.555 -0.392 RESID 2 (V): H 8.565 8.565 8.030 0.535 RESID 3 (Q): N 123.880 123.880 121.656 2.224 RESID 3 (Q): HA 4.320 4.320 4.291 0.029 RESID 3 (Q): H 8.473 8.473 8.698 -0.225 RESID 4 (N): N 119.910 119.910 118.220 1.690 RESID 4 (N): HA 4.650 4.650 4.503 0.147 RESID 4 (N): H 8.381 8.381 8.332 0.049 RESID 5 (D): N 119.700 119.700 118.176 1.524 RESID 5 (D): HA 4.568 4.568 4.778 -0.210 RESID 5 (D): H 8.238 8.238 7.525 0.713 RESID 6 (F): N 119.540 119.540 122.605 -3.065 RESID 6 (F): HA 4.663 4.663 4.551 0.112 RESID 6 (F): H 8.025 8.025 8.737 -0.712 RESID 7 (V): N 120.550 120.550 120.167 0.383 RESID 7 (V): HA 4.158 4.158 3.913 0.245 RESID 7 (V): H 7.985 7.985 7.920 0.065 RESID 8 (D): N 123.470 123.470 123.274 0.196 RESID 8 (D): HA 4.623 4.623 4.633 -0.010 RESID 8 (D): H 8.205 8.205 8.406 -0.201 RESID 9 (S): N 116.500 116.500 111.686 4.814 RESID 9 (S): HA 4.785 4.785 3.949 0.836 RESID 9 (S): H 8.337 8.337 8.075 0.262 RESID 10 (Y): N 120.450 120.450 120.208 0.242 RESID 10 (Y): HA 5.053 5.053 4.404 0.649 RESID 10 (Y): H 9.584 9.584 8.203 1.381 RESID 11 (D): N 121.160 121.160 124.806 -3.646 RESID 11 (D): HA 5.533 5.533 4.964 0.569 RESID 11 (D): H 8.970 8.970 8.851 0.119 RESID 12 (V): N 123.530 123.530 128.031 -4.501 RESID 12 (V): HA 5.293 5.293 4.603 0.690 RESID 12 (V): H 9.182 9.182 9.289 -0.107 RESID 13 (T): N 124.760 124.760 124.163 0.597 RESID 13 (T): HA 5.139 5.139 4.709 0.430 RESID 13 (T): H 9.172 9.172 9.197 -0.025 RESID 14 (M): N 124.600 124.600 124.622 -0.022 RESID 14 (M): HA 5.216 5.216 5.296 -0.080 RESID 14 (M): H 9.172 9.172 7.835 1.337 RESID 15 (L): N 125.470 125.470 123.112 2.358 RESID 15 (L): HA 4.441 4.441 5.246 -0.805 RESID 15 (L): H 8.934 8.934 9.095 -0.161 RESID 16 (L): N 129.120 129.120 122.498 6.622 RESID 16 (L): HA 5.185 5.185 4.865 0.320 RESID 16 (L): H 8.674 8.674 8.841 -0.167 RESID 17 (Q): N 118.200 118.200 119.078 -0.878 RESID 17 (Q): HA 5.312 5.312 4.770 0.542 RESID 17 (Q): H 8.638 8.638 8.129 0.509 RESID 18 (D): N 126.700 126.700 126.183 0.517 RESID 18 (D): HA 4.808 4.808 4.705 0.103 RESID 18 (D): H 8.877 8.877 9.145 -0.268 RESID 19 (D): N 117.840 117.840 124.107 -6.267 RESID 19 (D): HA 4.454 4.454 4.421 0.033 RESID 19 (D): H 8.775 8.775 8.718 0.057 RESID 20 (D): N 118.400 118.400 118.064 0.336 RESID 20 (D): HA 4.841 4.841 4.605 0.236 RESID 20 (D): H 8.261 8.261 8.451 -0.190 RESID 21 (G): N 108.270 108.270 106.496 1.774 RESID 21 (G): H 8.188 8.188 8.186 0.002 RESID 22 (K): N 123.480 123.480 118.002 5.478 RESID 22 (K): HA 4.305 4.305 4.548 -0.243 RESID 22 (K): H 8.433 8.433 7.705 0.728 RESID 23 (Q): N 122.260 122.260 120.611 1.649 RESID 23 (Q): HA 5.710 5.710 4.980 0.730 RESID 23 (Q): H 8.426 8.426 8.593 -0.167 RESID 24 (Y): N 120.420 120.420 119.419 1.001 RESID 24 (Y): HA 4.904 4.904 4.925 -0.021 RESID 24 (Y): H 8.927 8.927 8.929 -0.002 RESID 25 (Y): N 118.880 118.880 124.598 -5.718 RESID 25 (Y): HA 5.384 5.384 5.267 0.117 RESID 25 (Y): H 8.654 8.654 8.793 -0.139 RESID 26 (E): N 120.270 120.270 129.136 -8.866 RESID 26 (E): HA 4.620 4.620 4.548 0.072 RESID 26 (E): H 9.067 9.067 8.630 0.437 RESID 27 (Y): N 123.610 123.610 123.354 0.256 RESID 27 (Y): HA 5.419 5.419 4.524 0.895 RESID 27 (Y): H 8.654 8.654 7.821 0.833 RESID 28 (H): N 120.690 120.690 125.973 -5.283 RESID 28 (H): HA 4.858 4.858 4.786 0.072 RESID 28 (H): H 9.114 9.114 9.129 -0.015 RESID 29 (K): N 124.700 124.700 120.040 4.660 RESID 29 (K): HA 4.961 4.961 4.472 0.489 RESID 29 (K): H 8.871 8.871 7.670 1.201 RESID 30 (G): N 112.960 112.960 111.306 1.654 RESID 30 (G): H 8.739 8.739 8.215 0.524 RESID 31 (L): N 122.260 122.260 119.355 2.905 RESID 31 (L): HA 4.782 4.782 4.669 0.113 RESID 31 (L): H 9.349 9.349 8.017 1.332 RESID 32 (S): N 117.760 117.760 112.727 5.033 RESID 32 (S): HA 5.053 5.053 4.719 0.334 RESID 32 (S): H 8.993 8.993 7.857 1.136 RESID 33 (L): N 122.480 122.480 122.406 0.074 RESID 33 (L): HA 4.101 4.101 4.244 -0.143 RESID 33 (L): H 9.582 9.582 8.501 1.081 RESID 34 (S): N 113.790 113.790 114.944 -1.154 RESID 34 (S): HA 4.210 4.210 4.176 0.034 RESID 34 (S): H 8.324 8.324 7.939 0.385 RESID 35 (D): N 121.960 121.960 122.712 -0.752 RESID 35 (D): HA 4.443 4.443 4.525 -0.082 RESID 35 (D): H 7.938 7.938 7.625 0.313 RESID 36 (F): N 122.350 122.350 122.002 0.348 RESID 36 (F): HA 4.100 4.100 4.127 -0.027 RESID 36 (F): H 8.649 8.649 8.657 -0.008 RESID 37 (E): N 120.010 120.010 119.447 0.563 RESID 37 (E): HA 3.288 3.288 3.635 -0.347 RESID 37 (E): H 8.169 8.169 8.218 -0.049 RESID 38 (V): N 119.850 119.850 119.754 0.096 RESID 38 (V): HA 3.562 3.562 3.642 -0.080 RESID 38 (V): H 7.404 7.404 7.599 -0.195 RESID 39 (L): N 121.490 121.490 120.776 0.714 RESID 39 (L): HA 3.958 3.958 3.903 0.055 RESID 39 (L): H 7.593 7.593 8.156 -0.563 RESID 40 (Y): N 120.440 120.440 119.968 0.472 RESID 40 (Y): HA 3.647 3.647 4.342 -0.695 RESID 40 (Y): H 8.743 8.743 8.803 -0.060 RESID 41 (G): N 105.790 105.790 105.930 -0.140 RESID 41 (G): H 7.678 7.678 8.058 -0.380 RESID 42 (N): N 116.630 116.630 119.464 -2.834 RESID 42 (N): HA 4.790 4.790 4.691 0.099 RESID 42 (N): H 7.370 7.370 8.382 -1.012 RESID 43 (T): N 117.900 117.900 114.803 3.097 RESID 43 (T): HA 4.052 4.052 4.212 -0.160 RESID 43 (T): H 7.271 7.271 7.959 -0.688 RESID 44 (A): HA 4.303 4.303 3.743 0.560 RESID 44 (A): H 8.500 8.500 8.208 0.292 RESID 45 (D): N 117.770 117.770 119.938 -2.168 RESID 45 (D): HA 4.877 4.877 4.634 0.243 RESID 45 (D): H 7.403 7.403 7.694 -0.291 RESID 46 (E): N 118.810 118.810 118.422 0.388 RESID 46 (E): HA 4.068 4.068 3.916 0.152 RESID 46 (E): H 7.704 7.704 8.219 -0.515 RESID 47 (I): HA 3.890 3.890 3.819 0.071 RESID 47 (I): H 8.530 8.530 8.234 0.296 RESID 48 (I): N 129.130 129.130 129.244 -0.114 RESID 48 (I): HA 4.322 4.322 4.319 0.003 RESID 48 (I): H 9.177 9.177 8.645 0.532 RESID 49 (K): N 115.080 115.080 118.876 -3.796 RESID 49 (K): HA 5.314 5.314 4.724 0.590 RESID 49 (K): H 7.964 7.964 8.023 -0.059 RESID 50 (L): N 122.010 122.010 117.592 4.418 RESID 50 (L): HA 5.213 5.213 5.285 -0.072 RESID 50 (L): H 9.012 9.012 8.449 0.563 RESID 51 (R): N 127.740 127.740 121.961 5.779 RESID 51 (R): HA 5.211 5.211 4.689 0.522 RESID 51 (R): H 9.503 9.503 8.928 0.575 RESID 52 (L): N 124.920 124.920 126.654 -1.734 RESID 52 (L): HA 5.173 5.173 5.452 -0.279 RESID 52 (L): H 8.658 8.658 8.528 0.130 RESID 53 (D): N 124.020 124.020 125.721 -1.701 RESID 53 (D): HA 5.448 5.448 5.029 0.419 RESID 53 (D): H 8.773 8.773 8.988 -0.215 RESID 54 (K): N 126.280 126.280 122.962 3.318 RESID 54 (K): HA 3.793 3.793 3.367 0.426 RESID 54 (K): H 8.762 8.762 8.322 0.440 RESID 55 (V): N 128.630 128.630 120.817 7.813 RESID 55 (V): HA 3.900 3.900 4.073 -0.173 RESID 55 (V): H 8.630 8.630 7.688 0.942 N HA C CA CB H RESID 3 (Q): 2.224 0.029 ----- ----- ----- -0.225 RESID 4 (N): 1.690 0.147 ----- ----- ----- 0.049 RESID 5 (D): 1.524 -0.210 ----- ----- ----- 0.713 RESID 6 (F): -3.065 0.112 ----- ----- ----- -0.712 RESID 7 (V): 0.383 0.245 ----- ----- ----- 0.065 RESID 8 (D): 0.196 -0.010 ----- ----- ----- -0.201 RESID 9 (S): 4.814 0.836 ----- ----- ----- 0.262 RESID 10 (Y): 0.242 0.649 ----- ----- ----- 1.381 RESID 11 (D): -3.646 0.569 ----- ----- ----- 0.119 RESID 12 (V): -4.501 0.690 ----- ----- ----- -0.107 RESID 13 (T): 0.597 0.430 ----- ----- ----- -0.025 RESID 14 (M): -0.022 -0.080 ----- ----- ----- 1.337 RESID 15 (L): 2.358 -0.805 ----- ----- ----- -0.161 RESID 16 (L): 6.622 0.320 ----- ----- ----- -0.167 RESID 17 (Q): -0.878 0.542 ----- ----- ----- 0.509 RESID 18 (D): 0.517 0.103 ----- ----- ----- -0.268 RESID 19 (D): -6.267 0.033 ----- ----- ----- 0.057 RESID 20 (D): 0.336 0.236 ----- ----- ----- -0.190 RESID 21 (G): 1.774 ----- ----- ----- ----- 0.002 RESID 22 (K): 5.478 -0.243 ----- ----- ----- 0.728 RESID 23 (Q): 1.649 0.730 ----- ----- ----- -0.167 RESID 24 (Y): 1.001 -0.021 ----- ----- ----- -0.002 RESID 25 (Y): -5.718 0.117 ----- ----- ----- -0.139 RESID 26 (E): -8.866 0.072 ----- ----- ----- 0.437 RESID 27 (Y): 0.256 0.895 ----- ----- ----- 0.833 RESID 28 (H): -5.283 0.072 ----- ----- ----- -0.015 RESID 29 (K): 4.660 0.489 ----- ----- ----- 1.201 RESID 30 (G): 1.654 ----- ----- ----- ----- 0.524 RESID 31 (L): 2.905 0.113 ----- ----- ----- 1.332 RESID 32 (S): 5.033 0.334 ----- ----- ----- 1.136 RESID 33 (L): 0.074 -0.143 ----- ----- ----- 1.081 RESID 34 (S): -1.154 0.034 ----- ----- ----- 0.385 RESID 35 (D): -0.752 -0.082 ----- ----- ----- 0.313 RESID 36 (F): 0.348 -0.027 ----- ----- ----- -0.008 RESID 37 (E): 0.563 -0.347 ----- ----- ----- -0.049 RESID 38 (V): 0.096 -0.080 ----- ----- ----- -0.195 RESID 39 (L): 0.714 0.055 ----- ----- ----- -0.563 RESID 40 (Y): 0.472 -0.695 ----- ----- ----- -0.060 RESID 41 (G): -0.140 ----- ----- ----- ----- -0.380 RESID 42 (N): -2.834 0.099 ----- ----- ----- -1.012 RESID 43 (T): 3.097 -0.160 ----- ----- ----- -0.688 RESID 44 (A): ----- 0.560 ----- ----- ----- 0.292 RESID 45 (D): -2.168 0.243 ----- ----- ----- -0.291 RESID 46 (E): 0.388 0.152 ----- ----- ----- -0.515 RESID 47 (I): ----- 0.071 ----- ----- ----- 0.296 RESID 48 (I): -0.114 0.003 ----- ----- ----- 0.532 RESID 49 (K): -3.796 0.590 ----- ----- ----- -0.059 RESID 50 (L): 4.418 -0.072 ----- ----- ----- 0.563 RESID 51 (R): 5.779 0.522 ----- ----- ----- 0.575 RESID 52 (L): -1.734 -0.279 ----- ----- ----- 0.130 RESID 53 (D): -1.701 0.419 ----- ----- ----- -0.215 RESID 54 (K): 3.318 0.426 ----- ----- ----- 0.440 RESID 55 (V): 7.813 -0.173 ----- ----- ----- 0.942 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 52 Average Difference: -0.512 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 57 Average Difference: -0.147 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 54 Average Difference: -0.192 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 118.957 3.943 RESID 2 (V): HA 4.163 4.163 4.551 -0.388 RESID 2 (V): H 8.565 8.565 7.723 0.842 RESID 3 (Q): N 123.880 123.880 120.204 3.676 RESID 3 (Q): HA 4.320 4.320 4.218 0.102 RESID 3 (Q): H 8.473 8.473 8.547 -0.074 RESID 4 (N): N 119.910 119.910 119.240 0.670 RESID 4 (N): HA 4.650 4.650 4.514 0.136 RESID 4 (N): H 8.381 8.381 8.524 -0.143 RESID 5 (D): N 119.700 119.700 117.605 2.095 RESID 5 (D): HA 4.568 4.568 4.524 0.044 RESID 5 (D): H 8.238 8.238 7.575 0.663 RESID 6 (F): N 119.540 119.540 119.554 -0.014 RESID 6 (F): HA 4.663 4.663 4.467 0.196 RESID 6 (F): H 8.025 8.025 8.340 -0.315 RESID 7 (V): N 120.550 120.550 115.894 4.656 RESID 7 (V): HA 4.158 4.158 3.513 0.645 RESID 7 (V): H 7.985 7.985 7.140 0.845 RESID 8 (D): N 123.470 123.470 120.280 3.190 RESID 8 (D): HA 4.623 4.623 4.249 0.374 RESID 8 (D): H 8.205 8.205 8.757 -0.552 RESID 9 (S): N 116.500 116.500 114.067 2.433 RESID 9 (S): HA 4.785 4.785 4.872 -0.087 RESID 9 (S): H 8.337 8.337 7.837 0.500 RESID 10 (Y): N 120.450 120.450 120.873 -0.423 RESID 10 (Y): HA 5.053 5.053 4.467 0.586 RESID 10 (Y): H 9.584 9.584 8.373 1.211 RESID 11 (D): N 121.160 121.160 122.490 -1.330 RESID 11 (D): HA 5.533 5.533 4.763 0.770 RESID 11 (D): H 8.970 8.970 8.962 0.008 RESID 12 (V): N 123.530 123.530 126.708 -3.178 RESID 12 (V): HA 5.293 5.293 4.454 0.839 RESID 12 (V): H 9.182 9.182 8.637 0.545 RESID 13 (T): N 124.760 124.760 124.592 0.168 RESID 13 (T): HA 5.139 5.139 4.371 0.768 RESID 13 (T): H 9.172 9.172 8.985 0.187 RESID 14 (M): N 124.600 124.600 127.691 -3.091 RESID 14 (M): HA 5.216 5.216 5.103 0.113 RESID 14 (M): H 9.172 9.172 9.120 0.052 RESID 15 (L): N 125.470 125.470 122.010 3.460 RESID 15 (L): HA 4.441 4.441 4.941 -0.500 RESID 15 (L): H 8.934 8.934 8.810 0.124 RESID 16 (L): N 129.120 129.120 123.345 5.775 RESID 16 (L): HA 5.185 5.185 5.147 0.038 RESID 16 (L): H 8.674 8.674 8.726 -0.052 RESID 17 (Q): N 118.200 118.200 117.964 0.236 RESID 17 (Q): HA 5.312 5.312 4.857 0.455 RESID 17 (Q): H 8.638 8.638 8.135 0.503 RESID 18 (D): N 126.700 126.700 125.109 1.591 RESID 18 (D): HA 4.808 4.808 4.774 0.034 RESID 18 (D): H 8.877 8.877 8.970 -0.093 RESID 19 (D): N 117.840 117.840 122.756 -4.916 RESID 19 (D): HA 4.454 4.454 4.402 0.052 RESID 19 (D): H 8.775 8.775 8.715 0.060 RESID 20 (D): N 118.400 118.400 117.709 0.691 RESID 20 (D): HA 4.841 4.841 4.586 0.255 RESID 20 (D): H 8.261 8.261 8.412 -0.151 RESID 21 (G): N 108.270 108.270 106.471 1.799 RESID 21 (G): H 8.188 8.188 8.056 0.132 RESID 22 (K): N 123.480 123.480 122.477 1.003 RESID 22 (K): HA 4.305 4.305 4.230 0.075 RESID 22 (K): H 8.433 8.433 8.130 0.303 RESID 23 (Q): N 122.260 122.260 126.295 -4.035 RESID 23 (Q): HA 5.710 5.710 4.958 0.752 RESID 23 (Q): H 8.426 8.426 8.736 -0.310 RESID 24 (Y): N 120.420 120.420 119.874 0.546 RESID 24 (Y): HA 4.904 4.904 4.992 -0.088 RESID 24 (Y): H 8.927 8.927 8.817 0.110 RESID 25 (Y): N 118.880 118.880 121.407 -2.527 RESID 25 (Y): HA 5.384 5.384 4.813 0.571 RESID 25 (Y): H 8.654 8.654 8.925 -0.271 RESID 26 (E): N 120.270 120.270 122.909 -2.639 RESID 26 (E): HA 4.620 4.620 4.723 -0.103 RESID 26 (E): H 9.067 9.067 8.986 0.081 RESID 27 (Y): N 123.610 123.610 122.119 1.491 RESID 27 (Y): HA 5.419 5.419 4.370 1.050 RESID 27 (Y): H 8.654 8.654 8.592 0.062 RESID 28 (H): N 120.690 120.690 125.919 -5.229 RESID 28 (H): HA 4.858 4.858 4.931 -0.073 RESID 28 (H): H 9.114 9.114 8.836 0.278 RESID 29 (K): N 124.700 124.700 121.732 2.968 RESID 29 (K): HA 4.961 4.961 4.945 0.016 RESID 29 (K): H 8.871 8.871 8.207 0.664 RESID 30 (G): N 112.960 112.960 107.747 5.213 RESID 30 (G): H 8.739 8.739 8.591 0.148 RESID 31 (L): N 122.260 122.260 113.584 8.676 RESID 31 (L): HA 4.782 4.782 4.912 -0.130 RESID 31 (L): H 9.349 9.349 7.797 1.552 RESID 32 (S): N 117.760 117.760 112.826 4.934 RESID 32 (S): HA 5.053 5.053 4.832 0.221 RESID 32 (S): H 8.993 8.993 8.824 0.169 RESID 33 (L): N 122.480 122.480 121.780 0.700 RESID 33 (L): HA 4.101 4.101 4.237 -0.136 RESID 33 (L): H 9.582 9.582 8.588 0.994 RESID 34 (S): N 113.790 113.790 114.581 -0.791 RESID 34 (S): HA 4.210 4.210 4.211 -0.001 RESID 34 (S): H 8.324 8.324 8.102 0.222 RESID 35 (D): N 121.960 121.960 122.187 -0.227 RESID 35 (D): HA 4.443 4.443 4.558 -0.115 RESID 35 (D): H 7.938 7.938 7.465 0.473 RESID 36 (F): N 122.350 122.350 122.142 0.208 RESID 36 (F): HA 4.100 4.100 4.089 0.011 RESID 36 (F): H 8.649 8.649 8.663 -0.014 RESID 37 (E): N 120.010 120.010 118.920 1.090 RESID 37 (E): HA 3.288 3.288 3.598 -0.310 RESID 37 (E): H 8.169 8.169 8.294 -0.125 RESID 38 (V): N 119.850 119.850 120.009 -0.159 RESID 38 (V): HA 3.562 3.562 3.655 -0.093 RESID 38 (V): H 7.404 7.404 7.249 0.155 RESID 39 (L): N 121.490 121.490 121.273 0.217 RESID 39 (L): HA 3.958 3.958 3.919 0.039 RESID 39 (L): H 7.593 7.593 7.801 -0.208 RESID 40 (Y): N 120.440 120.440 119.750 0.690 RESID 40 (Y): HA 3.647 3.647 4.170 -0.523 RESID 40 (Y): H 8.743 8.743 8.782 -0.039 RESID 41 (G): N 105.790 105.790 105.454 0.336 RESID 41 (G): H 7.678 7.678 8.339 -0.661 RESID 42 (N): N 116.630 116.630 117.153 -0.523 RESID 42 (N): HA 4.790 4.790 4.792 -0.002 RESID 42 (N): H 7.370 7.370 8.203 -0.833 RESID 43 (T): N 117.900 117.900 114.311 3.589 RESID 43 (T): HA 4.052 4.052 4.491 -0.439 RESID 43 (T): H 7.271 7.271 8.052 -0.781 RESID 44 (A): HA 4.303 4.303 4.235 0.068 RESID 44 (A): H 8.500 8.500 7.623 0.877 RESID 45 (D): N 117.770 117.770 119.929 -2.159 RESID 45 (D): HA 4.877 4.877 4.331 0.546 RESID 45 (D): H 7.403 7.403 8.365 -0.962 RESID 46 (E): N 118.810 118.810 119.653 -0.843 RESID 46 (E): HA 4.068 4.068 4.565 -0.497 RESID 46 (E): H 7.704 7.704 8.431 -0.727 RESID 47 (I): HA 3.890 3.890 3.904 -0.014 RESID 47 (I): H 8.530 8.530 8.621 -0.091 RESID 48 (I): N 129.130 129.130 129.398 -0.268 RESID 48 (I): HA 4.322 4.322 4.295 0.027 RESID 48 (I): H 9.177 9.177 8.528 0.649 RESID 49 (K): N 115.080 115.080 119.331 -4.251 RESID 49 (K): HA 5.314 5.314 4.600 0.714 RESID 49 (K): H 7.964 7.964 7.954 0.010 RESID 50 (L): N 122.010 122.010 118.610 3.400 RESID 50 (L): HA 5.213 5.213 5.365 -0.152 RESID 50 (L): H 9.012 9.012 8.253 0.759 RESID 51 (R): N 127.740 127.740 123.177 4.563 RESID 51 (R): HA 5.211 5.211 4.699 0.512 RESID 51 (R): H 9.503 9.503 8.855 0.648 RESID 52 (L): N 124.920 124.920 126.491 -1.571 RESID 52 (L): HA 5.173 5.173 5.237 -0.064 RESID 52 (L): H 8.658 8.658 8.469 0.189 RESID 53 (D): N 124.020 124.020 125.955 -1.935 RESID 53 (D): HA 5.448 5.448 4.970 0.478 RESID 53 (D): H 8.773 8.773 8.844 -0.071 RESID 54 (K): N 126.280 126.280 124.231 2.049 RESID 54 (K): HA 3.793 3.793 3.221 0.572 RESID 54 (K): H 8.762 8.762 8.341 0.421 RESID 55 (V): N 128.630 128.630 119.602 9.028 RESID 55 (V): HA 3.900 3.900 4.232 -0.332 RESID 55 (V): H 8.630 8.630 7.748 0.882 N HA C CA CB H RESID 3 (Q): 3.676 0.102 ----- ----- ----- -0.074 RESID 4 (N): 0.670 0.136 ----- ----- ----- -0.143 RESID 5 (D): 2.095 0.044 ----- ----- ----- 0.663 RESID 6 (F): -0.014 0.196 ----- ----- ----- -0.315 RESID 7 (V): 4.656 0.645 ----- ----- ----- 0.845 RESID 8 (D): 3.190 0.374 ----- ----- ----- -0.552 RESID 9 (S): 2.433 -0.087 ----- ----- ----- 0.500 RESID 10 (Y): -0.423 0.586 ----- ----- ----- 1.211 RESID 11 (D): -1.330 0.770 ----- ----- ----- 0.008 RESID 12 (V): -3.178 0.839 ----- ----- ----- 0.545 RESID 13 (T): 0.168 0.768 ----- ----- ----- 0.187 RESID 14 (M): -3.091 0.113 ----- ----- ----- 0.052 RESID 15 (L): 3.460 -0.500 ----- ----- ----- 0.124 RESID 16 (L): 5.775 0.038 ----- ----- ----- -0.052 RESID 17 (Q): 0.236 0.455 ----- ----- ----- 0.503 RESID 18 (D): 1.591 0.034 ----- ----- ----- -0.093 RESID 19 (D): -4.916 0.052 ----- ----- ----- 0.060 RESID 20 (D): 0.691 0.255 ----- ----- ----- -0.151 RESID 21 (G): 1.799 ----- ----- ----- ----- 0.132 RESID 22 (K): 1.003 0.075 ----- ----- ----- 0.303 RESID 23 (Q): -4.035 0.752 ----- ----- ----- -0.310 RESID 24 (Y): 0.546 -0.088 ----- ----- ----- 0.110 RESID 25 (Y): -2.527 0.571 ----- ----- ----- -0.271 RESID 26 (E): -2.639 -0.103 ----- ----- ----- 0.081 RESID 27 (Y): 1.491 1.050 ----- ----- ----- 0.062 RESID 28 (H): -5.229 -0.073 ----- ----- ----- 0.278 RESID 29 (K): 2.968 0.016 ----- ----- ----- 0.664 RESID 30 (G): 5.213 ----- ----- ----- ----- 0.148 RESID 31 (L): 8.676 -0.130 ----- ----- ----- 1.552 RESID 32 (S): 4.934 0.221 ----- ----- ----- 0.169 RESID 33 (L): 0.700 -0.136 ----- ----- ----- 0.994 RESID 34 (S): -0.791 -0.001 ----- ----- ----- 0.222 RESID 35 (D): -0.227 -0.115 ----- ----- ----- 0.473 RESID 36 (F): 0.208 0.011 ----- ----- ----- -0.014 RESID 37 (E): 1.090 -0.310 ----- ----- ----- -0.125 RESID 38 (V): -0.159 -0.093 ----- ----- ----- 0.155 RESID 39 (L): 0.217 0.039 ----- ----- ----- -0.208 RESID 40 (Y): 0.690 -0.523 ----- ----- ----- -0.039 RESID 41 (G): 0.336 ----- ----- ----- ----- -0.661 RESID 42 (N): -0.523 -0.002 ----- ----- ----- -0.833 RESID 43 (T): 3.589 -0.439 ----- ----- ----- -0.781 RESID 44 (A): ----- 0.068 ----- ----- ----- 0.877 RESID 45 (D): -2.159 0.546 ----- ----- ----- -0.962 RESID 46 (E): -0.843 -0.497 ----- ----- ----- -0.727 RESID 47 (I): ----- -0.014 ----- ----- ----- -0.091 RESID 48 (I): -0.268 0.027 ----- ----- ----- 0.649 RESID 49 (K): -4.251 0.714 ----- ----- ----- 0.010 RESID 50 (L): 3.400 -0.152 ----- ----- ----- 0.759 RESID 51 (R): 4.563 0.512 ----- ----- ----- 0.648 RESID 52 (L): -1.571 -0.064 ----- ----- ----- 0.189 RESID 53 (D): -1.935 0.478 ----- ----- ----- -0.071 RESID 54 (K): 2.049 0.572 ----- ----- ----- 0.421 RESID 55 (V): 9.028 -0.332 ----- ----- ----- 0.882 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 52 Average Difference: -0.865 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 57 Average Difference: -0.140 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 54 Average Difference: -0.164 +/- 0.518 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 119.785 3.115 RESID 2 (V): HA 4.163 4.163 3.957 0.206 RESID 2 (V): H 8.565 8.565 8.077 0.488 RESID 3 (Q): N 123.880 123.880 120.690 3.190 RESID 3 (Q): HA 4.320 4.320 4.130 0.190 RESID 3 (Q): H 8.473 8.473 8.039 0.434 RESID 4 (N): N 119.910 119.910 123.640 -3.730 RESID 4 (N): HA 4.650 4.650 4.632 0.018 RESID 4 (N): H 8.381 8.381 8.381 0.000 RESID 5 (D): N 119.700 119.700 123.507 -3.807 RESID 5 (D): HA 4.568 4.568 4.346 0.222 RESID 5 (D): H 8.238 8.238 8.641 -0.403 RESID 6 (F): N 119.540 119.540 115.562 3.978 RESID 6 (F): HA 4.663 4.663 4.104 0.559 RESID 6 (F): H 8.025 8.025 7.645 0.380 RESID 7 (V): N 120.550 120.550 119.544 1.006 RESID 7 (V): HA 4.158 4.158 3.806 0.352 RESID 7 (V): H 7.985 7.985 7.945 0.040 RESID 8 (D): N 123.470 123.470 126.632 -3.162 RESID 8 (D): HA 4.623 4.623 4.813 -0.190 RESID 8 (D): H 8.205 8.205 8.381 -0.176 RESID 9 (S): N 116.500 116.500 113.843 2.657 RESID 9 (S): HA 4.785 4.785 4.606 0.179 RESID 9 (S): H 8.337 8.337 8.104 0.233 RESID 10 (Y): N 120.450 120.450 120.186 0.264 RESID 10 (Y): HA 5.053 5.053 4.426 0.627 RESID 10 (Y): H 9.584 9.584 8.380 1.204 RESID 11 (D): N 121.160 121.160 120.997 0.163 RESID 11 (D): HA 5.533 5.533 4.916 0.617 RESID 11 (D): H 8.970 8.970 8.895 0.075 RESID 12 (V): N 123.530 123.530 127.588 -4.058 RESID 12 (V): HA 5.293 5.293 4.975 0.318 RESID 12 (V): H 9.182 9.182 8.691 0.491 RESID 13 (T): N 124.760 124.760 125.707 -0.947 RESID 13 (T): HA 5.139 5.139 4.792 0.347 RESID 13 (T): H 9.172 9.172 9.355 -0.183 RESID 14 (M): N 124.600 124.600 128.742 -4.142 RESID 14 (M): HA 5.216 5.216 5.371 -0.155 RESID 14 (M): H 9.172 9.172 9.351 -0.179 RESID 15 (L): N 125.470 125.470 126.251 -0.781 RESID 15 (L): HA 4.441 4.441 4.812 -0.371 RESID 15 (L): H 8.934 8.934 8.951 -0.017 RESID 16 (L): N 129.120 129.120 125.333 3.787 RESID 16 (L): HA 5.185 5.185 4.951 0.234 RESID 16 (L): H 8.674 8.674 7.757 0.917 RESID 17 (Q): N 118.200 118.200 118.630 -0.430 RESID 17 (Q): HA 5.312 5.312 4.689 0.623 RESID 17 (Q): H 8.638 8.638 7.926 0.712 RESID 18 (D): N 126.700 126.700 125.953 0.747 RESID 18 (D): HA 4.808 4.808 4.789 0.019 RESID 18 (D): H 8.877 8.877 9.013 -0.136 RESID 19 (D): N 117.840 117.840 120.950 -3.110 RESID 19 (D): HA 4.454 4.454 4.380 0.074 RESID 19 (D): H 8.775 8.775 8.735 0.040 RESID 20 (D): N 118.400 118.400 116.871 1.529 RESID 20 (D): HA 4.841 4.841 4.549 0.292 RESID 20 (D): H 8.261 8.261 8.257 0.004 RESID 21 (G): N 108.270 108.270 108.938 -0.668 RESID 21 (G): H 8.188 8.188 8.161 0.027 RESID 22 (K): N 123.480 123.480 122.832 0.648 RESID 22 (K): HA 4.305 4.305 4.205 0.100 RESID 22 (K): H 8.433 8.433 7.712 0.721 RESID 23 (Q): N 122.260 122.260 126.389 -4.129 RESID 23 (Q): HA 5.710 5.710 4.906 0.804 RESID 23 (Q): H 8.426 8.426 8.793 -0.367 RESID 24 (Y): N 120.420 120.420 122.230 -1.810 RESID 24 (Y): HA 4.904 4.904 4.888 0.016 RESID 24 (Y): H 8.927 8.927 8.725 0.202 RESID 25 (Y): N 118.880 118.880 125.991 -7.111 RESID 25 (Y): HA 5.384 5.384 4.862 0.522 RESID 25 (Y): H 8.654 8.654 8.980 -0.326 RESID 26 (E): N 120.270 120.270 120.853 -0.583 RESID 26 (E): HA 4.620 4.620 4.476 0.144 RESID 26 (E): H 9.067 9.067 8.904 0.163 RESID 27 (Y): N 123.610 123.610 120.433 3.177 RESID 27 (Y): HA 5.419 5.419 4.641 0.778 RESID 27 (Y): H 8.654 8.654 8.723 -0.069 RESID 28 (H): N 120.690 120.690 125.644 -4.954 RESID 28 (H): HA 4.858 4.858 4.966 -0.108 RESID 28 (H): H 9.114 9.114 9.109 0.005 RESID 29 (K): N 124.700 124.700 120.801 3.899 RESID 29 (K): HA 4.961 4.961 5.105 -0.144 RESID 29 (K): H 8.871 8.871 7.773 1.098 RESID 30 (G): N 112.960 112.960 108.599 4.361 RESID 30 (G): H 8.739 8.739 8.223 0.516 RESID 31 (L): N 122.260 122.260 113.019 9.241 RESID 31 (L): HA 4.782 4.782 4.912 -0.130 RESID 31 (L): H 9.349 9.349 7.693 1.656 RESID 32 (S): N 117.760 117.760 113.486 4.274 RESID 32 (S): HA 5.053 5.053 4.847 0.206 RESID 32 (S): H 8.993 8.993 8.095 0.898 RESID 33 (L): N 122.480 122.480 122.292 0.188 RESID 33 (L): HA 4.101 4.101 4.111 -0.010 RESID 33 (L): H 9.582 9.582 8.561 1.021 RESID 34 (S): N 113.790 113.790 114.157 -0.367 RESID 34 (S): HA 4.210 4.210 4.198 0.012 RESID 34 (S): H 8.324 8.324 8.131 0.193 RESID 35 (D): N 121.960 121.960 122.157 -0.197 RESID 35 (D): HA 4.443 4.443 4.589 -0.146 RESID 35 (D): H 7.938 7.938 7.718 0.220 RESID 36 (F): N 122.350 122.350 122.021 0.329 RESID 36 (F): HA 4.100 4.100 4.121 -0.021 RESID 36 (F): H 8.649 8.649 8.547 0.102 RESID 37 (E): N 120.010 120.010 118.696 1.314 RESID 37 (E): HA 3.288 3.288 3.612 -0.324 RESID 37 (E): H 8.169 8.169 8.277 -0.108 RESID 38 (V): N 119.850 119.850 119.968 -0.118 RESID 38 (V): HA 3.562 3.562 3.608 -0.046 RESID 38 (V): H 7.404 7.404 7.204 0.200 RESID 39 (L): N 121.490 121.490 121.811 -0.321 RESID 39 (L): HA 3.958 3.958 3.890 0.068 RESID 39 (L): H 7.593 7.593 7.581 0.012 RESID 40 (Y): N 120.440 120.440 118.676 1.764 RESID 40 (Y): HA 3.647 3.647 4.135 -0.488 RESID 40 (Y): H 8.743 8.743 8.526 0.217 RESID 41 (G): N 105.790 105.790 105.873 -0.083 RESID 41 (G): H 7.678 7.678 7.775 -0.097 RESID 42 (N): N 116.630 116.630 117.540 -0.910 RESID 42 (N): HA 4.790 4.790 4.771 0.019 RESID 42 (N): H 7.370 7.370 8.244 -0.874 RESID 43 (T): N 117.900 117.900 113.550 4.350 RESID 43 (T): HA 4.052 4.052 4.574 -0.522 RESID 43 (T): H 7.271 7.271 8.129 -0.858 RESID 44 (A): HA 4.303 4.303 4.129 0.174 RESID 44 (A): H 8.500 8.500 7.885 0.615 RESID 45 (D): N 117.770 117.770 121.207 -3.437 RESID 45 (D): HA 4.877 4.877 4.408 0.469 RESID 45 (D): H 7.403 7.403 7.779 -0.376 RESID 46 (E): N 118.810 118.810 118.389 0.421 RESID 46 (E): HA 4.068 4.068 3.853 0.215 RESID 46 (E): H 7.704 7.704 8.515 -0.811 RESID 47 (I): HA 3.890 3.890 3.911 -0.021 RESID 47 (I): H 8.530 8.530 7.681 0.849 RESID 48 (I): N 129.130 129.130 127.792 1.338 RESID 48 (I): HA 4.322 4.322 4.325 -0.003 RESID 48 (I): H 9.177 9.177 8.851 0.326 RESID 49 (K): N 115.080 115.080 118.742 -3.662 RESID 49 (K): HA 5.314 5.314 4.613 0.701 RESID 49 (K): H 7.964 7.964 7.693 0.271 RESID 50 (L): N 122.010 122.010 123.822 -1.812 RESID 50 (L): HA 5.213 5.213 4.971 0.242 RESID 50 (L): H 9.012 9.012 8.677 0.335 RESID 51 (R): N 127.740 127.740 127.707 0.033 RESID 51 (R): HA 5.211 5.211 4.726 0.485 RESID 51 (R): H 9.503 9.503 9.001 0.502 RESID 52 (L): N 124.920 124.920 127.621 -2.701 RESID 52 (L): HA 5.173 5.173 5.438 -0.265 RESID 52 (L): H 8.658 8.658 8.598 0.060 RESID 53 (D): N 124.020 124.020 125.678 -1.658 RESID 53 (D): HA 5.448 5.448 5.087 0.361 RESID 53 (D): H 8.773 8.773 9.012 -0.239 RESID 54 (K): N 126.280 126.280 123.247 3.033 RESID 54 (K): HA 3.793 3.793 3.373 0.420 RESID 54 (K): H 8.762 8.762 8.376 0.386 RESID 55 (V): N 128.630 128.630 120.561 8.069 RESID 55 (V): HA 3.900 3.900 4.097 -0.197 RESID 55 (V): H 8.630 8.630 7.672 0.958 N HA C CA CB H RESID 3 (Q): 3.190 0.190 ----- ----- ----- 0.434 RESID 4 (N): -3.730 0.018 ----- ----- ----- 0.000 RESID 5 (D): -3.807 0.222 ----- ----- ----- -0.403 RESID 6 (F): 3.978 0.559 ----- ----- ----- 0.380 RESID 7 (V): 1.006 0.352 ----- ----- ----- 0.040 RESID 8 (D): -3.162 -0.190 ----- ----- ----- -0.176 RESID 9 (S): 2.657 0.179 ----- ----- ----- 0.233 RESID 10 (Y): 0.264 0.627 ----- ----- ----- 1.204 RESID 11 (D): 0.163 0.617 ----- ----- ----- 0.075 RESID 12 (V): -4.058 0.318 ----- ----- ----- 0.491 RESID 13 (T): -0.947 0.347 ----- ----- ----- -0.183 RESID 14 (M): -4.142 -0.155 ----- ----- ----- -0.179 RESID 15 (L): -0.781 -0.371 ----- ----- ----- -0.017 RESID 16 (L): 3.787 0.234 ----- ----- ----- 0.917 RESID 17 (Q): -0.430 0.623 ----- ----- ----- 0.712 RESID 18 (D): 0.747 0.019 ----- ----- ----- -0.136 RESID 19 (D): -3.110 0.074 ----- ----- ----- 0.040 RESID 20 (D): 1.529 0.292 ----- ----- ----- 0.004 RESID 21 (G): -0.668 ----- ----- ----- ----- 0.027 RESID 22 (K): 0.648 0.100 ----- ----- ----- 0.721 RESID 23 (Q): -4.129 0.804 ----- ----- ----- -0.367 RESID 24 (Y): -1.810 0.016 ----- ----- ----- 0.202 RESID 25 (Y): -7.111 0.522 ----- ----- ----- -0.326 RESID 26 (E): -0.583 0.144 ----- ----- ----- 0.163 RESID 27 (Y): 3.177 0.778 ----- ----- ----- -0.069 RESID 28 (H): -4.954 -0.108 ----- ----- ----- 0.005 RESID 29 (K): 3.899 -0.144 ----- ----- ----- 1.098 RESID 30 (G): 4.361 ----- ----- ----- ----- 0.516 RESID 31 (L): 9.241 -0.130 ----- ----- ----- 1.656 RESID 32 (S): 4.274 0.206 ----- ----- ----- 0.898 RESID 33 (L): 0.188 -0.010 ----- ----- ----- 1.021 RESID 34 (S): -0.367 0.012 ----- ----- ----- 0.193 RESID 35 (D): -0.197 -0.146 ----- ----- ----- 0.220 RESID 36 (F): 0.329 -0.021 ----- ----- ----- 0.102 RESID 37 (E): 1.314 -0.324 ----- ----- ----- -0.108 RESID 38 (V): -0.118 -0.046 ----- ----- ----- 0.200 RESID 39 (L): -0.321 0.068 ----- ----- ----- 0.012 RESID 40 (Y): 1.764 -0.488 ----- ----- ----- 0.217 RESID 41 (G): -0.083 ----- ----- ----- ----- -0.097 RESID 42 (N): -0.910 0.019 ----- ----- ----- -0.874 RESID 43 (T): 4.350 -0.522 ----- ----- ----- -0.858 RESID 44 (A): ----- 0.174 ----- ----- ----- 0.615 RESID 45 (D): -3.437 0.469 ----- ----- ----- -0.376 RESID 46 (E): 0.421 0.215 ----- ----- ----- -0.811 RESID 47 (I): ----- -0.021 ----- ----- ----- 0.849 RESID 48 (I): 1.338 -0.003 ----- ----- ----- 0.326 RESID 49 (K): -3.662 0.701 ----- ----- ----- 0.271 RESID 50 (L): -1.812 0.242 ----- ----- ----- 0.335 RESID 51 (R): 0.033 0.485 ----- ----- ----- 0.502 RESID 52 (L): -2.701 -0.265 ----- ----- ----- 0.060 RESID 53 (D): -1.658 0.361 ----- ----- ----- -0.239 RESID 54 (K): 3.033 0.420 ----- ----- ----- 0.386 RESID 55 (V): 8.069 -0.197 ----- ----- ----- 0.958 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 52 Average Difference: -0.157 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 57 Average Difference: -0.145 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 54 Average Difference: -0.210 +/- 0.509 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 123.934 -1.034 RESID 2 (V): HA 4.163 4.163 4.020 0.143 RESID 2 (V): H 8.565 8.565 8.255 0.310 RESID 3 (Q): N 123.880 123.880 128.721 -4.841 RESID 3 (Q): HA 4.320 4.320 4.322 -0.003 RESID 3 (Q): H 8.473 8.473 8.668 -0.195 RESID 4 (N): N 119.910 119.910 120.812 -0.902 RESID 4 (N): HA 4.650 4.650 4.685 -0.035 RESID 4 (N): H 8.381 8.381 8.186 0.195 RESID 5 (D): N 119.700 119.700 120.115 -0.415 RESID 5 (D): HA 4.568 4.568 4.653 -0.085 RESID 5 (D): H 8.238 8.238 8.363 -0.125 RESID 6 (F): N 119.540 119.540 119.669 -0.129 RESID 6 (F): HA 4.663 4.663 4.142 0.521 RESID 6 (F): H 8.025 8.025 7.872 0.153 RESID 7 (V): N 120.550 120.550 120.697 -0.147 RESID 7 (V): HA 4.158 4.158 4.072 0.086 RESID 7 (V): H 7.985 7.985 8.290 -0.305 RESID 8 (D): N 123.470 123.470 122.559 0.911 RESID 8 (D): HA 4.623 4.623 4.723 -0.100 RESID 8 (D): H 8.205 8.205 8.445 -0.240 RESID 9 (S): N 116.500 116.500 112.891 3.609 RESID 9 (S): HA 4.785 4.785 4.159 0.626 RESID 9 (S): H 8.337 8.337 8.609 -0.272 RESID 10 (Y): N 120.450 120.450 120.162 0.288 RESID 10 (Y): HA 5.053 5.053 4.470 0.583 RESID 10 (Y): H 9.584 9.584 8.417 1.167 RESID 11 (D): N 121.160 121.160 120.161 0.999 RESID 11 (D): HA 5.533 5.533 5.020 0.513 RESID 11 (D): H 8.970 8.970 8.932 0.038 RESID 12 (V): N 123.530 123.530 125.070 -1.540 RESID 12 (V): HA 5.293 5.293 5.084 0.209 RESID 12 (V): H 9.182 9.182 8.757 0.425 RESID 13 (T): N 124.760 124.760 122.799 1.961 RESID 13 (T): HA 5.139 5.139 4.995 0.144 RESID 13 (T): H 9.172 9.172 9.129 0.043 RESID 14 (M): N 124.600 124.600 126.954 -2.354 RESID 14 (M): HA 5.216 5.216 5.164 0.052 RESID 14 (M): H 9.172 9.172 9.156 0.016 RESID 15 (L): N 125.470 125.470 125.428 0.042 RESID 15 (L): HA 4.441 4.441 5.392 -0.951 RESID 15 (L): H 8.934 8.934 8.925 0.009 RESID 16 (L): N 129.120 129.120 126.327 2.793 RESID 16 (L): HA 5.185 5.185 4.806 0.379 RESID 16 (L): H 8.674 8.674 8.840 -0.166 RESID 17 (Q): N 118.200 118.200 119.483 -1.283 RESID 17 (Q): HA 5.312 5.312 4.861 0.451 RESID 17 (Q): H 8.638 8.638 8.525 0.113 RESID 18 (D): N 126.700 126.700 127.646 -0.946 RESID 18 (D): HA 4.808 4.808 4.750 0.058 RESID 18 (D): H 8.877 8.877 8.712 0.165 RESID 19 (D): N 117.840 117.840 122.282 -4.442 RESID 19 (D): HA 4.454 4.454 4.468 -0.014 RESID 19 (D): H 8.775 8.775 8.692 0.083 RESID 20 (D): N 118.400 118.400 117.888 0.512 RESID 20 (D): HA 4.841 4.841 4.624 0.217 RESID 20 (D): H 8.261 8.261 8.068 0.193 RESID 21 (G): N 108.270 108.270 106.879 1.391 RESID 21 (G): H 8.188 8.188 7.641 0.547 RESID 22 (K): N 123.480 123.480 121.205 2.275 RESID 22 (K): HA 4.305 4.305 4.329 -0.024 RESID 22 (K): H 8.433 8.433 8.051 0.382 RESID 23 (Q): N 122.260 122.260 126.347 -4.087 RESID 23 (Q): HA 5.710 5.710 4.966 0.744 RESID 23 (Q): H 8.426 8.426 8.791 -0.365 RESID 24 (Y): N 120.420 120.420 120.788 -0.368 RESID 24 (Y): HA 4.904 4.904 4.951 -0.047 RESID 24 (Y): H 8.927 8.927 8.938 -0.011 RESID 25 (Y): N 118.880 118.880 125.886 -7.006 RESID 25 (Y): HA 5.384 5.384 5.507 -0.123 RESID 25 (Y): H 8.654 8.654 8.786 -0.132 RESID 26 (E): N 120.270 120.270 126.679 -6.409 RESID 26 (E): HA 4.620 4.620 4.438 0.182 RESID 26 (E): H 9.067 9.067 8.648 0.419 RESID 27 (Y): N 123.610 123.610 119.749 3.861 RESID 27 (Y): HA 5.419 5.419 4.812 0.607 RESID 27 (Y): H 8.654 8.654 8.399 0.255 RESID 28 (H): N 120.690 120.690 122.109 -1.419 RESID 28 (H): HA 4.858 4.858 4.935 -0.077 RESID 28 (H): H 9.114 9.114 9.356 -0.242 RESID 29 (K): N 124.700 124.700 121.368 3.332 RESID 29 (K): HA 4.961 4.961 5.119 -0.158 RESID 29 (K): H 8.871 8.871 9.021 -0.150 RESID 30 (G): N 112.960 112.960 108.472 4.488 RESID 30 (G): H 8.739 8.739 8.200 0.539 RESID 31 (L): N 122.260 122.260 112.964 9.296 RESID 31 (L): HA 4.782 4.782 4.912 -0.130 RESID 31 (L): H 9.349 9.349 7.823 1.526 RESID 32 (S): N 117.760 117.760 113.055 4.705 RESID 32 (S): HA 5.053 5.053 4.766 0.287 RESID 32 (S): H 8.993 8.993 8.812 0.181 RESID 33 (L): N 122.480 122.480 121.393 1.087 RESID 33 (L): HA 4.101 4.101 4.113 -0.012 RESID 33 (L): H 9.582 9.582 8.571 1.011 RESID 34 (S): N 113.790 113.790 114.750 -0.960 RESID 34 (S): HA 4.210 4.210 4.300 -0.090 RESID 34 (S): H 8.324 8.324 7.755 0.569 RESID 35 (D): N 121.960 121.960 122.890 -0.930 RESID 35 (D): HA 4.443 4.443 4.511 -0.068 RESID 35 (D): H 7.938 7.938 7.523 0.415 RESID 36 (F): N 122.350 122.350 121.530 0.820 RESID 36 (F): HA 4.100 4.100 4.081 0.019 RESID 36 (F): H 8.649 8.649 8.559 0.090 RESID 37 (E): N 120.010 120.010 119.083 0.927 RESID 37 (E): HA 3.288 3.288 4.045 -0.757 RESID 37 (E): H 8.169 8.169 7.865 0.304 RESID 38 (V): N 119.850 119.850 120.254 -0.404 RESID 38 (V): HA 3.562 3.562 3.712 -0.150 RESID 38 (V): H 7.404 7.404 7.395 0.009 RESID 39 (L): N 121.490 121.490 122.181 -0.691 RESID 39 (L): HA 3.958 3.958 3.947 0.011 RESID 39 (L): H 7.593 7.593 7.896 -0.303 RESID 40 (Y): N 120.440 120.440 119.687 0.753 RESID 40 (Y): HA 3.647 3.647 4.111 -0.464 RESID 40 (Y): H 8.743 8.743 8.539 0.204 RESID 41 (G): N 105.790 105.790 105.167 0.623 RESID 41 (G): H 7.678 7.678 7.908 -0.230 RESID 42 (N): N 116.630 116.630 118.249 -1.619 RESID 42 (N): HA 4.790 4.790 4.646 0.144 RESID 42 (N): H 7.370 7.370 8.295 -0.925 RESID 43 (T): N 117.900 117.900 114.573 3.327 RESID 43 (T): HA 4.052 4.052 4.226 -0.174 RESID 43 (T): H 7.271 7.271 7.650 -0.379 RESID 44 (A): HA 4.303 4.303 3.847 0.456 RESID 44 (A): H 8.500 8.500 8.313 0.187 RESID 45 (D): N 117.770 117.770 120.707 -2.937 RESID 45 (D): HA 4.877 4.877 4.731 0.146 RESID 45 (D): H 7.403 7.403 8.230 -0.827 RESID 46 (E): N 118.810 118.810 116.277 2.533 RESID 46 (E): HA 4.068 4.068 3.849 0.219 RESID 46 (E): H 7.704 7.704 8.401 -0.697 RESID 47 (I): HA 3.890 3.890 3.664 0.226 RESID 47 (I): H 8.530 8.530 7.936 0.594 RESID 48 (I): N 129.130 129.130 126.791 2.339 RESID 48 (I): HA 4.322 4.322 4.226 0.096 RESID 48 (I): H 9.177 9.177 8.581 0.596 RESID 49 (K): N 115.080 115.080 117.998 -2.918 RESID 49 (K): HA 5.314 5.314 4.737 0.577 RESID 49 (K): H 7.964 7.964 7.782 0.182 RESID 50 (L): N 122.010 122.010 117.333 4.677 RESID 50 (L): HA 5.213 5.213 5.575 -0.362 RESID 50 (L): H 9.012 9.012 8.384 0.628 RESID 51 (R): N 127.740 127.740 119.746 7.994 RESID 51 (R): HA 5.211 5.211 4.853 0.358 RESID 51 (R): H 9.503 9.503 9.099 0.404 RESID 52 (L): N 124.920 124.920 123.218 1.702 RESID 52 (L): HA 5.173 5.173 5.561 -0.388 RESID 52 (L): H 8.658 8.658 8.519 0.139 RESID 53 (D): N 124.020 124.020 123.475 0.545 RESID 53 (D): HA 5.448 5.448 5.065 0.383 RESID 53 (D): H 8.773 8.773 9.283 -0.510 RESID 54 (K): N 126.280 126.280 123.312 2.968 RESID 54 (K): HA 3.793 3.793 3.356 0.437 RESID 54 (K): H 8.762 8.762 8.419 0.343 RESID 55 (V): N 128.630 128.630 118.782 9.848 RESID 55 (V): HA 3.900 3.900 4.128 -0.228 RESID 55 (V): H 8.630 8.630 7.603 1.027 N HA C CA CB H RESID 3 (Q): -4.841 -0.003 ----- ----- ----- -0.195 RESID 4 (N): -0.902 -0.035 ----- ----- ----- 0.195 RESID 5 (D): -0.415 -0.085 ----- ----- ----- -0.125 RESID 6 (F): -0.129 0.521 ----- ----- ----- 0.153 RESID 7 (V): -0.147 0.086 ----- ----- ----- -0.305 RESID 8 (D): 0.911 -0.100 ----- ----- ----- -0.240 RESID 9 (S): 3.609 0.626 ----- ----- ----- -0.272 RESID 10 (Y): 0.288 0.583 ----- ----- ----- 1.167 RESID 11 (D): 0.999 0.513 ----- ----- ----- 0.038 RESID 12 (V): -1.540 0.209 ----- ----- ----- 0.425 RESID 13 (T): 1.961 0.144 ----- ----- ----- 0.043 RESID 14 (M): -2.354 0.052 ----- ----- ----- 0.016 RESID 15 (L): 0.042 -0.951 ----- ----- ----- 0.009 RESID 16 (L): 2.793 0.379 ----- ----- ----- -0.166 RESID 17 (Q): -1.283 0.451 ----- ----- ----- 0.113 RESID 18 (D): -0.946 0.058 ----- ----- ----- 0.165 RESID 19 (D): -4.442 -0.014 ----- ----- ----- 0.083 RESID 20 (D): 0.512 0.217 ----- ----- ----- 0.193 RESID 21 (G): 1.391 ----- ----- ----- ----- 0.547 RESID 22 (K): 2.275 -0.024 ----- ----- ----- 0.382 RESID 23 (Q): -4.087 0.744 ----- ----- ----- -0.365 RESID 24 (Y): -0.368 -0.047 ----- ----- ----- -0.011 RESID 25 (Y): -7.006 -0.123 ----- ----- ----- -0.132 RESID 26 (E): -6.409 0.182 ----- ----- ----- 0.419 RESID 27 (Y): 3.861 0.607 ----- ----- ----- 0.255 RESID 28 (H): -1.419 -0.077 ----- ----- ----- -0.242 RESID 29 (K): 3.332 -0.158 ----- ----- ----- -0.150 RESID 30 (G): 4.488 ----- ----- ----- ----- 0.539 RESID 31 (L): 9.296 -0.130 ----- ----- ----- 1.526 RESID 32 (S): 4.705 0.287 ----- ----- ----- 0.181 RESID 33 (L): 1.087 -0.012 ----- ----- ----- 1.011 RESID 34 (S): -0.960 -0.090 ----- ----- ----- 0.569 RESID 35 (D): -0.930 -0.068 ----- ----- ----- 0.415 RESID 36 (F): 0.820 0.019 ----- ----- ----- 0.090 RESID 37 (E): 0.927 -0.757 ----- ----- ----- 0.304 RESID 38 (V): -0.404 -0.150 ----- ----- ----- 0.009 RESID 39 (L): -0.691 0.011 ----- ----- ----- -0.303 RESID 40 (Y): 0.753 -0.464 ----- ----- ----- 0.204 RESID 41 (G): 0.623 ----- ----- ----- ----- -0.230 RESID 42 (N): -1.619 0.144 ----- ----- ----- -0.925 RESID 43 (T): 3.327 -0.174 ----- ----- ----- -0.379 RESID 44 (A): ----- 0.456 ----- ----- ----- 0.187 RESID 45 (D): -2.937 0.146 ----- ----- ----- -0.827 RESID 46 (E): 2.533 0.219 ----- ----- ----- -0.697 RESID 47 (I): ----- 0.226 ----- ----- ----- 0.594 RESID 48 (I): 2.339 0.096 ----- ----- ----- 0.596 RESID 49 (K): -2.918 0.577 ----- ----- ----- 0.182 RESID 50 (L): 4.677 -0.362 ----- ----- ----- 0.628 RESID 51 (R): 7.994 0.358 ----- ----- ----- 0.404 RESID 52 (L): 1.702 -0.388 ----- ----- ----- 0.139 RESID 53 (D): 0.545 0.383 ----- ----- ----- -0.510 RESID 54 (K): 2.968 0.437 ----- ----- ----- 0.343 RESID 55 (V): 9.848 -0.228 ----- ----- ----- 1.027 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 52 Average Difference: -0.631 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 57 Average Difference: -0.085 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 54 Average Difference: -0.137 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 118.060 4.840 RESID 2 (V): HA 4.163 4.163 4.675 -0.512 RESID 2 (V): H 8.565 8.565 8.662 -0.097 RESID 3 (Q): N 123.880 123.880 120.569 3.311 RESID 3 (Q): HA 4.320 4.320 4.124 0.196 RESID 3 (Q): H 8.473 8.473 8.449 0.024 RESID 4 (N): N 119.910 119.910 122.083 -2.173 RESID 4 (N): HA 4.650 4.650 4.583 0.067 RESID 4 (N): H 8.381 8.381 8.615 -0.234 RESID 5 (D): N 119.700 119.700 118.341 1.359 RESID 5 (D): HA 4.568 4.568 4.820 -0.252 RESID 5 (D): H 8.238 8.238 7.704 0.534 RESID 6 (F): N 119.540 119.540 123.370 -3.830 RESID 6 (F): HA 4.663 4.663 4.044 0.619 RESID 6 (F): H 8.025 8.025 9.363 -1.338 RESID 7 (V): N 120.550 120.550 119.443 1.107 RESID 7 (V): HA 4.158 4.158 4.227 -0.069 RESID 7 (V): H 7.985 7.985 7.939 0.046 RESID 8 (D): N 123.470 123.470 126.344 -2.874 RESID 8 (D): HA 4.623 4.623 4.616 0.007 RESID 8 (D): H 8.205 8.205 8.830 -0.625 RESID 9 (S): N 116.500 116.500 114.538 1.962 RESID 9 (S): HA 4.785 4.785 4.672 0.113 RESID 9 (S): H 8.337 8.337 7.590 0.747 RESID 10 (Y): N 120.450 120.450 122.065 -1.615 RESID 10 (Y): HA 5.053 5.053 4.422 0.631 RESID 10 (Y): H 9.584 9.584 8.307 1.277 RESID 11 (D): N 121.160 121.160 125.074 -3.914 RESID 11 (D): HA 5.533 5.533 4.983 0.550 RESID 11 (D): H 8.970 8.970 9.046 -0.076 RESID 12 (V): N 123.530 123.530 123.675 -0.145 RESID 12 (V): HA 5.293 5.293 4.573 0.720 RESID 12 (V): H 9.182 9.182 9.371 -0.189 RESID 13 (T): N 124.760 124.760 125.046 -0.286 RESID 13 (T): HA 5.139 5.139 4.415 0.724 RESID 13 (T): H 9.172 9.172 9.303 -0.131 RESID 14 (M): N 124.600 124.600 127.603 -3.003 RESID 14 (M): HA 5.216 5.216 4.962 0.254 RESID 14 (M): H 9.172 9.172 9.092 0.080 RESID 15 (L): N 125.470 125.470 124.932 0.538 RESID 15 (L): HA 4.441 4.441 5.325 -0.884 RESID 15 (L): H 8.934 8.934 9.079 -0.145 RESID 16 (L): N 129.120 129.120 124.352 4.768 RESID 16 (L): HA 5.185 5.185 5.138 0.047 RESID 16 (L): H 8.674 8.674 8.593 0.081 RESID 17 (Q): N 118.200 118.200 118.961 -0.761 RESID 17 (Q): HA 5.312 5.312 4.907 0.405 RESID 17 (Q): H 8.638 8.638 8.545 0.093 RESID 18 (D): N 126.700 126.700 127.004 -0.304 RESID 18 (D): HA 4.808 4.808 4.632 0.176 RESID 18 (D): H 8.877 8.877 8.920 -0.043 RESID 19 (D): N 117.840 117.840 122.445 -4.605 RESID 19 (D): HA 4.454 4.454 4.458 -0.004 RESID 19 (D): H 8.775 8.775 8.784 -0.009 RESID 20 (D): N 118.400 118.400 119.302 -0.902 RESID 20 (D): HA 4.841 4.841 4.585 0.256 RESID 20 (D): H 8.261 8.261 8.196 0.065 RESID 21 (G): N 108.270 108.270 107.848 0.422 RESID 21 (G): H 8.188 8.188 8.222 -0.034 RESID 22 (K): N 123.480 123.480 122.144 1.336 RESID 22 (K): HA 4.305 4.305 4.349 -0.044 RESID 22 (K): H 8.433 8.433 8.089 0.344 RESID 23 (Q): N 122.260 122.260 126.203 -3.943 RESID 23 (Q): HA 5.710 5.710 4.953 0.757 RESID 23 (Q): H 8.426 8.426 8.813 -0.387 RESID 24 (Y): N 120.420 120.420 121.828 -1.408 RESID 24 (Y): HA 4.904 4.904 4.932 -0.028 RESID 24 (Y): H 8.927 8.927 9.019 -0.092 RESID 25 (Y): N 118.880 118.880 122.192 -3.312 RESID 25 (Y): HA 5.384 5.384 5.334 0.050 RESID 25 (Y): H 8.654 8.654 8.730 -0.076 RESID 26 (E): N 120.270 120.270 129.112 -8.842 RESID 26 (E): HA 4.620 4.620 4.540 0.080 RESID 26 (E): H 9.067 9.067 8.969 0.098 RESID 27 (Y): N 123.610 123.610 125.795 -2.185 RESID 27 (Y): HA 5.419 5.419 4.850 0.569 RESID 27 (Y): H 8.654 8.654 8.221 0.433 RESID 28 (H): N 120.690 120.690 128.047 -7.357 RESID 28 (H): HA 4.858 4.858 4.790 0.068 RESID 28 (H): H 9.114 9.114 9.523 -0.409 RESID 29 (K): N 124.700 124.700 120.519 4.181 RESID 29 (K): HA 4.961 4.961 4.961 0.000 RESID 29 (K): H 8.871 8.871 8.297 0.574 RESID 30 (G): N 112.960 112.960 109.692 3.268 RESID 30 (G): H 8.739 8.739 8.383 0.356 RESID 31 (L): N 122.260 122.260 117.314 4.946 RESID 31 (L): HA 4.782 4.782 4.784 -0.002 RESID 31 (L): H 9.349 9.349 8.153 1.196 RESID 32 (S): N 117.760 117.760 112.687 5.073 RESID 32 (S): HA 5.053 5.053 4.673 0.380 RESID 32 (S): H 8.993 8.993 8.477 0.516 RESID 33 (L): N 122.480 122.480 121.664 0.816 RESID 33 (L): HA 4.101 4.101 3.857 0.244 RESID 33 (L): H 9.582 9.582 8.400 1.182 RESID 34 (S): N 113.790 113.790 114.975 -1.185 RESID 34 (S): HA 4.210 4.210 4.142 0.068 RESID 34 (S): H 8.324 8.324 7.934 0.390 RESID 35 (D): N 121.960 121.960 122.679 -0.719 RESID 35 (D): HA 4.443 4.443 4.454 -0.011 RESID 35 (D): H 7.938 7.938 7.451 0.487 RESID 36 (F): N 122.350 122.350 121.866 0.484 RESID 36 (F): HA 4.100 4.100 4.091 0.009 RESID 36 (F): H 8.649 8.649 8.432 0.217 RESID 37 (E): N 120.010 120.010 119.365 0.645 RESID 37 (E): HA 3.288 3.288 3.815 -0.527 RESID 37 (E): H 8.169 8.169 8.316 -0.147 RESID 38 (V): N 119.850 119.850 119.935 -0.085 RESID 38 (V): HA 3.562 3.562 3.635 -0.073 RESID 38 (V): H 7.404 7.404 7.815 -0.411 RESID 39 (L): N 121.490 121.490 120.681 0.809 RESID 39 (L): HA 3.958 3.958 3.900 0.058 RESID 39 (L): H 7.593 7.593 7.976 -0.383 RESID 40 (Y): N 120.440 120.440 119.505 0.935 RESID 40 (Y): HA 3.647 3.647 4.191 -0.544 RESID 40 (Y): H 8.743 8.743 8.594 0.149 RESID 41 (G): N 105.790 105.790 106.062 -0.272 RESID 41 (G): H 7.678 7.678 7.471 0.207 RESID 42 (N): N 116.630 116.630 118.317 -1.687 RESID 42 (N): HA 4.790 4.790 4.702 0.088 RESID 42 (N): H 7.370 7.370 8.223 -0.853 RESID 43 (T): N 117.900 117.900 114.234 3.666 RESID 43 (T): HA 4.052 4.052 4.145 -0.093 RESID 43 (T): H 7.271 7.271 7.871 -0.600 RESID 44 (A): HA 4.303 4.303 3.830 0.473 RESID 44 (A): H 8.500 8.500 8.458 0.042 RESID 45 (D): N 117.770 117.770 120.355 -2.585 RESID 45 (D): HA 4.877 4.877 4.586 0.291 RESID 45 (D): H 7.403 7.403 8.029 -0.626 RESID 46 (E): N 118.810 118.810 121.539 -2.729 RESID 46 (E): HA 4.068 4.068 4.224 -0.156 RESID 46 (E): H 7.704 7.704 8.308 -0.604 RESID 47 (I): HA 3.890 3.890 4.028 -0.138 RESID 47 (I): H 8.530 8.530 8.538 -0.008 RESID 48 (I): N 129.130 129.130 129.024 0.106 RESID 48 (I): HA 4.322 4.322 4.277 0.045 RESID 48 (I): H 9.177 9.177 8.996 0.181 RESID 49 (K): N 115.080 115.080 119.087 -4.007 RESID 49 (K): HA 5.314 5.314 4.662 0.652 RESID 49 (K): H 7.964 7.964 7.933 0.031 RESID 50 (L): N 122.010 122.010 118.603 3.407 RESID 50 (L): HA 5.213 5.213 5.503 -0.290 RESID 50 (L): H 9.012 9.012 8.240 0.772 RESID 51 (R): N 127.740 127.740 120.308 7.432 RESID 51 (R): HA 5.211 5.211 4.669 0.542 RESID 51 (R): H 9.503 9.503 9.036 0.467 RESID 52 (L): N 124.920 124.920 125.940 -1.020 RESID 52 (L): HA 5.173 5.173 5.336 -0.163 RESID 52 (L): H 8.658 8.658 8.414 0.244 RESID 53 (D): N 124.020 124.020 124.449 -0.429 RESID 53 (D): HA 5.448 5.448 4.848 0.600 RESID 53 (D): H 8.773 8.773 8.828 -0.055 RESID 54 (K): N 126.280 126.280 126.256 0.024 RESID 54 (K): HA 3.793 3.793 3.321 0.472 RESID 54 (K): H 8.762 8.762 8.321 0.441 RESID 55 (V): N 128.630 128.630 124.077 4.553 RESID 55 (V): HA 3.900 3.900 3.818 0.082 RESID 55 (V): H 8.630 8.630 7.932 0.698 N HA C CA CB H RESID 3 (Q): 3.311 0.196 ----- ----- ----- 0.024 RESID 4 (N): -2.173 0.067 ----- ----- ----- -0.234 RESID 5 (D): 1.359 -0.252 ----- ----- ----- 0.534 RESID 6 (F): -3.830 0.619 ----- ----- ----- -1.338 RESID 7 (V): 1.107 -0.069 ----- ----- ----- 0.046 RESID 8 (D): -2.874 0.007 ----- ----- ----- -0.625 RESID 9 (S): 1.962 0.113 ----- ----- ----- 0.747 RESID 10 (Y): -1.615 0.631 ----- ----- ----- 1.277 RESID 11 (D): -3.914 0.550 ----- ----- ----- -0.076 RESID 12 (V): -0.145 0.720 ----- ----- ----- -0.189 RESID 13 (T): -0.286 0.724 ----- ----- ----- -0.131 RESID 14 (M): -3.003 0.254 ----- ----- ----- 0.080 RESID 15 (L): 0.538 -0.884 ----- ----- ----- -0.145 RESID 16 (L): 4.768 0.047 ----- ----- ----- 0.081 RESID 17 (Q): -0.761 0.405 ----- ----- ----- 0.093 RESID 18 (D): -0.304 0.176 ----- ----- ----- -0.043 RESID 19 (D): -4.605 -0.004 ----- ----- ----- -0.009 RESID 20 (D): -0.902 0.256 ----- ----- ----- 0.065 RESID 21 (G): 0.422 ----- ----- ----- ----- -0.034 RESID 22 (K): 1.336 -0.044 ----- ----- ----- 0.344 RESID 23 (Q): -3.943 0.757 ----- ----- ----- -0.387 RESID 24 (Y): -1.408 -0.028 ----- ----- ----- -0.092 RESID 25 (Y): -3.312 0.050 ----- ----- ----- -0.076 RESID 26 (E): -8.842 0.080 ----- ----- ----- 0.098 RESID 27 (Y): -2.185 0.569 ----- ----- ----- 0.433 RESID 28 (H): -7.357 0.068 ----- ----- ----- -0.409 RESID 29 (K): 4.181 0.000 ----- ----- ----- 0.574 RESID 30 (G): 3.268 ----- ----- ----- ----- 0.356 RESID 31 (L): 4.946 -0.002 ----- ----- ----- 1.196 RESID 32 (S): 5.073 0.380 ----- ----- ----- 0.516 RESID 33 (L): 0.816 0.244 ----- ----- ----- 1.182 RESID 34 (S): -1.185 0.068 ----- ----- ----- 0.390 RESID 35 (D): -0.719 -0.011 ----- ----- ----- 0.487 RESID 36 (F): 0.484 0.009 ----- ----- ----- 0.217 RESID 37 (E): 0.645 -0.527 ----- ----- ----- -0.147 RESID 38 (V): -0.085 -0.073 ----- ----- ----- -0.411 RESID 39 (L): 0.809 0.058 ----- ----- ----- -0.383 RESID 40 (Y): 0.935 -0.544 ----- ----- ----- 0.149 RESID 41 (G): -0.272 ----- ----- ----- ----- 0.207 RESID 42 (N): -1.687 0.088 ----- ----- ----- -0.853 RESID 43 (T): 3.666 -0.093 ----- ----- ----- -0.600 RESID 44 (A): ----- 0.473 ----- ----- ----- 0.042 RESID 45 (D): -2.585 0.291 ----- ----- ----- -0.626 RESID 46 (E): -2.729 -0.156 ----- ----- ----- -0.604 RESID 47 (I): ----- -0.138 ----- ----- ----- -0.008 RESID 48 (I): 0.106 0.045 ----- ----- ----- 0.181 RESID 49 (K): -4.007 0.652 ----- ----- ----- 0.031 RESID 50 (L): 3.407 -0.290 ----- ----- ----- 0.772 RESID 51 (R): 7.432 0.542 ----- ----- ----- 0.467 RESID 52 (L): -1.020 -0.163 ----- ----- ----- 0.244 RESID 53 (D): -0.429 0.600 ----- ----- ----- -0.055 RESID 54 (K): 0.024 0.472 ----- ----- ----- 0.441 RESID 55 (V): 4.553 0.082 ----- ----- ----- 0.698 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 52 Average Difference: 0.119 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 57 Average Difference: -0.131 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 54 Average Difference: -0.082 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 121.194 1.706 RESID 2 (V): HA 4.163 4.163 4.074 0.089 RESID 2 (V): H 8.565 8.565 8.468 0.097 RESID 3 (Q): N 123.880 123.880 119.430 4.450 RESID 3 (Q): HA 4.320 4.320 4.211 0.109 RESID 3 (Q): H 8.473 8.473 7.746 0.727 RESID 4 (N): N 119.910 119.910 120.671 -0.761 RESID 4 (N): HA 4.650 4.650 4.305 0.345 RESID 4 (N): H 8.381 8.381 8.991 -0.610 RESID 5 (D): N 119.700 119.700 118.262 1.438 RESID 5 (D): HA 4.568 4.568 4.813 -0.245 RESID 5 (D): H 8.238 8.238 7.874 0.364 RESID 6 (F): N 119.540 119.540 120.385 -0.845 RESID 6 (F): HA 4.663 4.663 4.852 -0.189 RESID 6 (F): H 8.025 8.025 8.084 -0.059 RESID 7 (V): N 120.550 120.550 120.955 -0.405 RESID 7 (V): HA 4.158 4.158 4.240 -0.082 RESID 7 (V): H 7.985 7.985 8.326 -0.341 RESID 8 (D): N 123.470 123.470 126.561 -3.091 RESID 8 (D): HA 4.623 4.623 4.681 -0.058 RESID 8 (D): H 8.205 8.205 8.451 -0.246 RESID 9 (S): N 116.500 116.500 112.849 3.651 RESID 9 (S): HA 4.785 4.785 4.653 0.132 RESID 9 (S): H 8.337 8.337 7.629 0.708 RESID 10 (Y): N 120.450 120.450 121.431 -0.981 RESID 10 (Y): HA 5.053 5.053 4.390 0.663 RESID 10 (Y): H 9.584 9.584 8.209 1.375 RESID 11 (D): N 121.160 121.160 124.541 -3.381 RESID 11 (D): HA 5.533 5.533 4.832 0.701 RESID 11 (D): H 8.970 8.970 8.972 -0.002 RESID 12 (V): N 123.530 123.530 126.864 -3.334 RESID 12 (V): HA 5.293 5.293 4.828 0.465 RESID 12 (V): H 9.182 9.182 8.833 0.349 RESID 13 (T): N 124.760 124.760 123.591 1.169 RESID 13 (T): HA 5.139 5.139 4.558 0.581 RESID 13 (T): H 9.172 9.172 8.952 0.220 RESID 14 (M): N 124.600 124.600 124.509 0.091 RESID 14 (M): HA 5.216 5.216 5.185 0.031 RESID 14 (M): H 9.172 9.172 9.056 0.116 RESID 15 (L): N 125.470 125.470 122.079 3.391 RESID 15 (L): HA 4.441 4.441 5.390 -0.949 RESID 15 (L): H 8.934 8.934 8.955 -0.021 RESID 16 (L): N 129.120 129.120 124.652 4.468 RESID 16 (L): HA 5.185 5.185 4.984 0.201 RESID 16 (L): H 8.674 8.674 8.822 -0.148 RESID 17 (Q): N 118.200 118.200 119.311 -1.111 RESID 17 (Q): HA 5.312 5.312 4.942 0.370 RESID 17 (Q): H 8.638 8.638 8.619 0.019 RESID 18 (D): N 126.700 126.700 127.052 -0.352 RESID 18 (D): HA 4.808 4.808 4.916 -0.108 RESID 18 (D): H 8.877 8.877 9.023 -0.146 RESID 19 (D): N 117.840 117.840 123.963 -6.123 RESID 19 (D): HA 4.454 4.454 4.427 0.027 RESID 19 (D): H 8.775 8.775 8.785 -0.010 RESID 20 (D): N 118.400 118.400 119.228 -0.828 RESID 20 (D): HA 4.841 4.841 4.581 0.260 RESID 20 (D): H 8.261 8.261 8.577 -0.316 RESID 21 (G): N 108.270 108.270 107.917 0.353 RESID 21 (G): H 8.188 8.188 8.298 -0.110 RESID 22 (K): N 123.480 123.480 121.944 1.536 RESID 22 (K): HA 4.305 4.305 4.380 -0.075 RESID 22 (K): H 8.433 8.433 8.095 0.338 RESID 23 (Q): N 122.260 122.260 126.227 -3.967 RESID 23 (Q): HA 5.710 5.710 4.989 0.721 RESID 23 (Q): H 8.426 8.426 8.830 -0.404 RESID 24 (Y): N 120.420 120.420 121.725 -1.305 RESID 24 (Y): HA 4.904 4.904 4.949 -0.045 RESID 24 (Y): H 8.927 8.927 9.017 -0.090 RESID 25 (Y): N 118.880 118.880 122.724 -3.844 RESID 25 (Y): HA 5.384 5.384 5.467 -0.083 RESID 25 (Y): H 8.654 8.654 8.733 -0.079 RESID 26 (E): N 120.270 120.270 128.676 -8.406 RESID 26 (E): HA 4.620 4.620 4.535 0.085 RESID 26 (E): H 9.067 9.067 8.825 0.242 RESID 27 (Y): N 123.610 123.610 125.090 -1.480 RESID 27 (Y): HA 5.419 5.419 4.543 0.876 RESID 27 (Y): H 8.654 8.654 8.401 0.253 RESID 28 (H): N 120.690 120.690 128.229 -7.539 RESID 28 (H): HA 4.858 4.858 4.916 -0.058 RESID 28 (H): H 9.114 9.114 8.925 0.189 RESID 29 (K): N 124.700 124.700 121.923 2.777 RESID 29 (K): HA 4.961 4.961 4.871 0.090 RESID 29 (K): H 8.871 8.871 8.315 0.556 RESID 30 (G): N 112.960 112.960 107.282 5.678 RESID 30 (G): H 8.739 8.739 8.357 0.382 RESID 31 (L): N 122.260 122.260 113.264 8.996 RESID 31 (L): HA 4.782 4.782 4.960 -0.178 RESID 31 (L): H 9.349 9.349 7.545 1.804 RESID 32 (S): N 117.760 117.760 112.172 5.588 RESID 32 (S): HA 5.053 5.053 4.701 0.352 RESID 32 (S): H 8.993 8.993 8.078 0.915 RESID 33 (L): N 122.480 122.480 122.180 0.300 RESID 33 (L): HA 4.101 4.101 4.085 0.016 RESID 33 (L): H 9.582 9.582 8.510 1.072 RESID 34 (S): N 113.790 113.790 114.376 -0.586 RESID 34 (S): HA 4.210 4.210 4.145 0.065 RESID 34 (S): H 8.324 8.324 8.229 0.095 RESID 35 (D): N 121.960 121.960 123.025 -1.065 RESID 35 (D): HA 4.443 4.443 4.549 -0.106 RESID 35 (D): H 7.938 7.938 7.727 0.211 RESID 36 (F): N 122.350 122.350 122.593 -0.243 RESID 36 (F): HA 4.100 4.100 3.994 0.106 RESID 36 (F): H 8.649 8.649 8.251 0.398 RESID 37 (E): N 120.010 120.010 119.905 0.105 RESID 37 (E): HA 3.288 3.288 3.743 -0.455 RESID 37 (E): H 8.169 8.169 8.396 -0.227 RESID 38 (V): N 119.850 119.850 120.307 -0.457 RESID 38 (V): HA 3.562 3.562 3.574 -0.012 RESID 38 (V): H 7.404 7.404 7.554 -0.150 RESID 39 (L): N 121.490 121.490 120.824 0.666 RESID 39 (L): HA 3.958 3.958 3.843 0.115 RESID 39 (L): H 7.593 7.593 7.762 -0.169 RESID 40 (Y): N 120.440 120.440 119.971 0.469 RESID 40 (Y): HA 3.647 3.647 4.092 -0.445 RESID 40 (Y): H 8.743 8.743 8.541 0.202 RESID 41 (G): N 105.790 105.790 105.810 -0.020 RESID 41 (G): H 7.678 7.678 8.220 -0.542 RESID 42 (N): N 116.630 116.630 119.678 -3.048 RESID 42 (N): HA 4.790 4.790 4.680 0.110 RESID 42 (N): H 7.370 7.370 8.282 -0.912 RESID 43 (T): N 117.900 117.900 112.681 5.219 RESID 43 (T): HA 4.052 4.052 4.176 -0.124 RESID 43 (T): H 7.271 7.271 7.637 -0.366 RESID 44 (A): HA 4.303 4.303 3.792 0.511 RESID 44 (A): H 8.500 8.500 7.572 0.928 RESID 45 (D): N 117.770 117.770 118.336 -0.566 RESID 45 (D): HA 4.877 4.877 4.634 0.243 RESID 45 (D): H 7.403 7.403 8.034 -0.631 RESID 46 (E): N 118.810 118.810 120.518 -1.708 RESID 46 (E): HA 4.068 4.068 4.283 -0.215 RESID 46 (E): H 7.704 7.704 8.265 -0.561 RESID 47 (I): HA 3.890 3.890 3.888 0.002 RESID 47 (I): H 8.530 8.530 8.289 0.241 RESID 48 (I): N 129.130 129.130 128.659 0.471 RESID 48 (I): HA 4.322 4.322 4.294 0.028 RESID 48 (I): H 9.177 9.177 8.845 0.332 RESID 49 (K): N 115.080 115.080 118.463 -3.383 RESID 49 (K): HA 5.314 5.314 4.705 0.609 RESID 49 (K): H 7.964 7.964 8.046 -0.082 RESID 50 (L): N 122.010 122.010 118.210 3.800 RESID 50 (L): HA 5.213 5.213 5.589 -0.376 RESID 50 (L): H 9.012 9.012 8.358 0.654 RESID 51 (R): N 127.740 127.740 120.559 7.181 RESID 51 (R): HA 5.211 5.211 4.760 0.451 RESID 51 (R): H 9.503 9.503 9.007 0.496 RESID 52 (L): N 124.920 124.920 124.777 0.143 RESID 52 (L): HA 5.173 5.173 5.258 -0.085 RESID 52 (L): H 8.658 8.658 8.453 0.205 RESID 53 (D): N 124.020 124.020 124.785 -0.765 RESID 53 (D): HA 5.448 5.448 5.091 0.357 RESID 53 (D): H 8.773 8.773 8.590 0.183 RESID 54 (K): N 126.280 126.280 121.633 4.647 RESID 54 (K): HA 3.793 3.793 3.278 0.515 RESID 54 (K): H 8.762 8.762 8.413 0.349 RESID 55 (V): N 128.630 128.630 119.864 8.766 RESID 55 (V): HA 3.900 3.900 4.372 -0.472 RESID 55 (V): H 8.630 8.630 7.822 0.808 N HA C CA CB H RESID 3 (Q): 4.450 0.109 ----- ----- ----- 0.727 RESID 4 (N): -0.761 0.345 ----- ----- ----- -0.610 RESID 5 (D): 1.438 -0.245 ----- ----- ----- 0.364 RESID 6 (F): -0.845 -0.189 ----- ----- ----- -0.059 RESID 7 (V): -0.405 -0.082 ----- ----- ----- -0.341 RESID 8 (D): -3.091 -0.058 ----- ----- ----- -0.246 RESID 9 (S): 3.651 0.132 ----- ----- ----- 0.708 RESID 10 (Y): -0.981 0.663 ----- ----- ----- 1.375 RESID 11 (D): -3.381 0.701 ----- ----- ----- -0.002 RESID 12 (V): -3.334 0.465 ----- ----- ----- 0.349 RESID 13 (T): 1.169 0.581 ----- ----- ----- 0.220 RESID 14 (M): 0.091 0.031 ----- ----- ----- 0.116 RESID 15 (L): 3.391 -0.949 ----- ----- ----- -0.021 RESID 16 (L): 4.468 0.201 ----- ----- ----- -0.148 RESID 17 (Q): -1.111 0.370 ----- ----- ----- 0.019 RESID 18 (D): -0.352 -0.108 ----- ----- ----- -0.146 RESID 19 (D): -6.123 0.027 ----- ----- ----- -0.010 RESID 20 (D): -0.828 0.260 ----- ----- ----- -0.316 RESID 21 (G): 0.353 ----- ----- ----- ----- -0.110 RESID 22 (K): 1.536 -0.075 ----- ----- ----- 0.338 RESID 23 (Q): -3.967 0.721 ----- ----- ----- -0.404 RESID 24 (Y): -1.305 -0.045 ----- ----- ----- -0.090 RESID 25 (Y): -3.844 -0.083 ----- ----- ----- -0.079 RESID 26 (E): -8.406 0.085 ----- ----- ----- 0.242 RESID 27 (Y): -1.480 0.876 ----- ----- ----- 0.253 RESID 28 (H): -7.539 -0.058 ----- ----- ----- 0.189 RESID 29 (K): 2.777 0.090 ----- ----- ----- 0.556 RESID 30 (G): 5.678 ----- ----- ----- ----- 0.382 RESID 31 (L): 8.996 -0.178 ----- ----- ----- 1.804 RESID 32 (S): 5.588 0.352 ----- ----- ----- 0.915 RESID 33 (L): 0.300 0.016 ----- ----- ----- 1.072 RESID 34 (S): -0.586 0.065 ----- ----- ----- 0.095 RESID 35 (D): -1.065 -0.106 ----- ----- ----- 0.211 RESID 36 (F): -0.243 0.106 ----- ----- ----- 0.398 RESID 37 (E): 0.105 -0.455 ----- ----- ----- -0.227 RESID 38 (V): -0.457 -0.012 ----- ----- ----- -0.150 RESID 39 (L): 0.666 0.115 ----- ----- ----- -0.169 RESID 40 (Y): 0.469 -0.445 ----- ----- ----- 0.202 RESID 41 (G): -0.020 ----- ----- ----- ----- -0.542 RESID 42 (N): -3.048 0.110 ----- ----- ----- -0.912 RESID 43 (T): 5.219 -0.124 ----- ----- ----- -0.366 RESID 44 (A): ----- 0.511 ----- ----- ----- 0.928 RESID 45 (D): -0.566 0.243 ----- ----- ----- -0.631 RESID 46 (E): -1.708 -0.215 ----- ----- ----- -0.561 RESID 47 (I): ----- 0.002 ----- ----- ----- 0.241 RESID 48 (I): 0.471 0.028 ----- ----- ----- 0.332 RESID 49 (K): -3.383 0.609 ----- ----- ----- -0.082 RESID 50 (L): 3.800 -0.376 ----- ----- ----- 0.654 RESID 51 (R): 7.181 0.451 ----- ----- ----- 0.496 RESID 52 (L): 0.143 -0.085 ----- ----- ----- 0.205 RESID 53 (D): -0.765 0.357 ----- ----- ----- 0.183 RESID 54 (K): 4.647 0.515 ----- ----- ----- 0.349 RESID 55 (V): 8.766 -0.472 ----- ----- ----- 0.808 DATA CS_STAT_INFO N RMS: 3.618 ppm Count: 52 Average Difference: -0.336 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 57 Average Difference: -0.106 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 54 Average Difference: -0.159 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 117.674 5.226 RESID 2 (V): HA 4.163 4.163 4.011 0.152 RESID 2 (V): H 8.565 8.565 8.002 0.563 RESID 3 (Q): N 123.880 123.880 123.036 0.844 RESID 3 (Q): HA 4.320 4.320 4.181 0.139 RESID 3 (Q): H 8.473 8.473 8.714 -0.241 RESID 4 (N): N 119.910 119.910 118.612 1.298 RESID 4 (N): HA 4.650 4.650 4.633 0.017 RESID 4 (N): H 8.381 8.381 8.509 -0.128 RESID 5 (D): N 119.700 119.700 119.293 0.407 RESID 5 (D): HA 4.568 4.568 4.559 0.009 RESID 5 (D): H 8.238 8.238 7.724 0.514 RESID 6 (F): N 119.540 119.540 120.054 -0.514 RESID 6 (F): HA 4.663 4.663 4.487 0.176 RESID 6 (F): H 8.025 8.025 8.197 -0.172 RESID 7 (V): N 120.550 120.550 123.001 -2.451 RESID 7 (V): HA 4.158 4.158 3.845 0.313 RESID 7 (V): H 7.985 7.985 7.946 0.039 RESID 8 (D): N 123.470 123.470 126.263 -2.793 RESID 8 (D): HA 4.623 4.623 4.781 -0.158 RESID 8 (D): H 8.205 8.205 8.385 -0.180 RESID 9 (S): N 116.500 116.500 113.801 2.699 RESID 9 (S): HA 4.785 4.785 4.597 0.188 RESID 9 (S): H 8.337 8.337 8.109 0.228 RESID 10 (Y): N 120.450 120.450 120.310 0.140 RESID 10 (Y): HA 5.053 5.053 4.531 0.522 RESID 10 (Y): H 9.584 9.584 8.446 1.138 RESID 11 (D): N 121.160 121.160 121.725 -0.565 RESID 11 (D): HA 5.533 5.533 5.028 0.505 RESID 11 (D): H 8.970 8.970 8.607 0.363 RESID 12 (V): N 123.530 123.530 126.116 -2.586 RESID 12 (V): HA 5.293 5.293 4.808 0.485 RESID 12 (V): H 9.182 9.182 8.761 0.421 RESID 13 (T): N 124.760 124.760 125.502 -0.742 RESID 13 (T): HA 5.139 5.139 4.582 0.557 RESID 13 (T): H 9.172 9.172 8.934 0.238 RESID 14 (M): N 124.600 124.600 128.737 -4.137 RESID 14 (M): HA 5.216 5.216 5.317 -0.101 RESID 14 (M): H 9.172 9.172 8.888 0.284 RESID 15 (L): N 125.470 125.470 126.187 -0.717 RESID 15 (L): HA 4.441 4.441 5.397 -0.956 RESID 15 (L): H 8.934 8.934 9.090 -0.156 RESID 16 (L): N 129.120 129.120 125.119 4.001 RESID 16 (L): HA 5.185 5.185 4.687 0.498 RESID 16 (L): H 8.674 8.674 8.957 -0.283 RESID 17 (Q): N 118.200 118.200 118.792 -0.592 RESID 17 (Q): HA 5.312 5.312 4.805 0.507 RESID 17 (Q): H 8.638 8.638 7.960 0.678 RESID 18 (D): N 126.700 126.700 126.014 0.686 RESID 18 (D): HA 4.808 4.808 4.609 0.199 RESID 18 (D): H 8.877 8.877 8.900 -0.023 RESID 19 (D): N 117.840 117.840 122.262 -4.422 RESID 19 (D): HA 4.454 4.454 4.432 0.022 RESID 19 (D): H 8.775 8.775 8.779 -0.004 RESID 20 (D): N 118.400 118.400 119.446 -1.046 RESID 20 (D): HA 4.841 4.841 4.587 0.254 RESID 20 (D): H 8.261 8.261 8.178 0.083 RESID 21 (G): N 108.270 108.270 106.740 1.530 RESID 21 (G): H 8.188 8.188 7.977 0.211 RESID 22 (K): N 123.480 123.480 122.054 1.426 RESID 22 (K): HA 4.305 4.305 4.297 0.008 RESID 22 (K): H 8.433 8.433 8.168 0.265 RESID 23 (Q): N 122.260 122.260 124.733 -2.473 RESID 23 (Q): HA 5.710 5.710 5.064 0.646 RESID 23 (Q): H 8.426 8.426 8.821 -0.395 RESID 24 (Y): N 120.420 120.420 121.700 -1.280 RESID 24 (Y): HA 4.904 4.904 5.004 -0.100 RESID 24 (Y): H 8.927 8.927 8.833 0.094 RESID 25 (Y): N 118.880 118.880 119.113 -0.233 RESID 25 (Y): HA 5.384 5.384 5.710 -0.326 RESID 25 (Y): H 8.654 8.654 8.730 -0.076 RESID 26 (E): N 120.270 120.270 118.054 2.216 RESID 26 (E): HA 4.620 4.620 3.950 0.670 RESID 26 (E): H 9.067 9.067 8.612 0.455 RESID 27 (Y): N 123.610 123.610 120.467 3.143 RESID 27 (Y): HA 5.419 5.419 4.479 0.940 RESID 27 (Y): H 8.654 8.654 8.740 -0.086 RESID 28 (H): N 120.690 120.690 124.516 -3.826 RESID 28 (H): HA 4.858 4.858 4.690 0.168 RESID 28 (H): H 9.114 9.114 8.893 0.221 RESID 29 (K): N 124.700 124.700 121.841 2.859 RESID 29 (K): HA 4.961 4.961 5.208 -0.247 RESID 29 (K): H 8.871 8.871 7.808 1.063 RESID 30 (G): N 112.960 112.960 108.573 4.387 RESID 30 (G): H 8.739 8.739 8.302 0.437 RESID 31 (L): N 122.260 122.260 113.012 9.248 RESID 31 (L): HA 4.782 4.782 4.915 -0.133 RESID 31 (L): H 9.349 9.349 7.808 1.541 RESID 32 (S): N 117.760 117.760 113.352 4.408 RESID 32 (S): HA 5.053 5.053 4.755 0.298 RESID 32 (S): H 8.993 8.993 8.240 0.753 RESID 33 (L): N 122.480 122.480 122.306 0.174 RESID 33 (L): HA 4.101 4.101 4.115 -0.014 RESID 33 (L): H 9.582 9.582 8.454 1.128 RESID 34 (S): N 113.790 113.790 114.223 -0.433 RESID 34 (S): HA 4.210 4.210 4.214 -0.004 RESID 34 (S): H 8.324 8.324 7.997 0.327 RESID 35 (D): N 121.960 121.960 122.505 -0.545 RESID 35 (D): HA 4.443 4.443 4.549 -0.106 RESID 35 (D): H 7.938 7.938 7.472 0.466 RESID 36 (F): N 122.350 122.350 122.828 -0.478 RESID 36 (F): HA 4.100 4.100 4.054 0.046 RESID 36 (F): H 8.649 8.649 8.712 -0.063 RESID 37 (E): N 120.010 120.010 118.853 1.157 RESID 37 (E): HA 3.288 3.288 3.593 -0.305 RESID 37 (E): H 8.169 8.169 8.053 0.116 RESID 38 (V): N 119.850 119.850 120.127 -0.277 RESID 38 (V): HA 3.562 3.562 3.608 -0.046 RESID 38 (V): H 7.404 7.404 7.358 0.046 RESID 39 (L): N 121.490 121.490 121.806 -0.316 RESID 39 (L): HA 3.958 3.958 3.896 0.062 RESID 39 (L): H 7.593 7.593 8.133 -0.540 RESID 40 (Y): N 120.440 120.440 119.677 0.763 RESID 40 (Y): HA 3.647 3.647 4.273 -0.626 RESID 40 (Y): H 8.743 8.743 8.809 -0.066 RESID 41 (G): N 105.790 105.790 105.894 -0.104 RESID 41 (G): H 7.678 7.678 7.679 -0.001 RESID 42 (N): N 116.630 116.630 119.395 -2.765 RESID 42 (N): HA 4.790 4.790 4.726 0.064 RESID 42 (N): H 7.370 7.370 8.260 -0.890 RESID 43 (T): N 117.900 117.900 111.739 6.161 RESID 43 (T): HA 4.052 4.052 4.332 -0.280 RESID 43 (T): H 7.271 7.271 7.885 -0.614 RESID 44 (A): HA 4.303 4.303 3.832 0.471 RESID 44 (A): H 8.500 8.500 7.810 0.690 RESID 45 (D): N 117.770 117.770 119.591 -1.821 RESID 45 (D): HA 4.877 4.877 4.657 0.220 RESID 45 (D): H 7.403 7.403 7.935 -0.532 RESID 46 (E): N 118.810 118.810 116.228 2.582 RESID 46 (E): HA 4.068 4.068 3.884 0.184 RESID 46 (E): H 7.704 7.704 8.307 -0.603 RESID 47 (I): HA 3.890 3.890 3.784 0.106 RESID 47 (I): H 8.530 8.530 7.850 0.680 RESID 48 (I): N 129.130 129.130 123.420 5.710 RESID 48 (I): HA 4.322 4.322 4.230 0.092 RESID 48 (I): H 9.177 9.177 8.904 0.273 RESID 49 (K): N 115.080 115.080 118.591 -3.511 RESID 49 (K): HA 5.314 5.314 4.613 0.701 RESID 49 (K): H 7.964 7.964 7.999 -0.035 RESID 50 (L): N 122.010 122.010 122.727 -0.717 RESID 50 (L): HA 5.213 5.213 5.070 0.143 RESID 50 (L): H 9.012 9.012 8.507 0.505 RESID 51 (R): N 127.740 127.740 127.006 0.734 RESID 51 (R): HA 5.211 5.211 4.753 0.458 RESID 51 (R): H 9.503 9.503 8.967 0.536 RESID 52 (L): N 124.920 124.920 124.105 0.815 RESID 52 (L): HA 5.173 5.173 5.530 -0.357 RESID 52 (L): H 8.658 8.658 8.346 0.312 RESID 53 (D): N 124.020 124.020 123.419 0.601 RESID 53 (D): HA 5.448 5.448 4.931 0.517 RESID 53 (D): H 8.773 8.773 8.916 -0.143 RESID 54 (K): N 126.280 126.280 124.729 1.551 RESID 54 (K): HA 3.793 3.793 3.110 0.683 RESID 54 (K): H 8.762 8.762 8.477 0.285 RESID 55 (V): N 128.630 128.630 113.780 14.850 RESID 55 (V): HA 3.900 3.900 3.678 0.222 RESID 55 (V): H 8.630 8.630 7.312 1.318 N HA C CA CB H RESID 3 (Q): 0.844 0.139 ----- ----- ----- -0.241 RESID 4 (N): 1.298 0.017 ----- ----- ----- -0.128 RESID 5 (D): 0.407 0.009 ----- ----- ----- 0.514 RESID 6 (F): -0.514 0.176 ----- ----- ----- -0.172 RESID 7 (V): -2.451 0.313 ----- ----- ----- 0.039 RESID 8 (D): -2.793 -0.158 ----- ----- ----- -0.180 RESID 9 (S): 2.699 0.188 ----- ----- ----- 0.228 RESID 10 (Y): 0.140 0.522 ----- ----- ----- 1.138 RESID 11 (D): -0.565 0.505 ----- ----- ----- 0.363 RESID 12 (V): -2.586 0.485 ----- ----- ----- 0.421 RESID 13 (T): -0.742 0.557 ----- ----- ----- 0.238 RESID 14 (M): -4.137 -0.101 ----- ----- ----- 0.284 RESID 15 (L): -0.717 -0.956 ----- ----- ----- -0.156 RESID 16 (L): 4.001 0.498 ----- ----- ----- -0.283 RESID 17 (Q): -0.592 0.507 ----- ----- ----- 0.678 RESID 18 (D): 0.686 0.199 ----- ----- ----- -0.023 RESID 19 (D): -4.422 0.022 ----- ----- ----- -0.004 RESID 20 (D): -1.046 0.254 ----- ----- ----- 0.083 RESID 21 (G): 1.530 ----- ----- ----- ----- 0.211 RESID 22 (K): 1.426 0.008 ----- ----- ----- 0.265 RESID 23 (Q): -2.473 0.646 ----- ----- ----- -0.395 RESID 24 (Y): -1.280 -0.100 ----- ----- ----- 0.094 RESID 25 (Y): -0.233 -0.326 ----- ----- ----- -0.076 RESID 26 (E): 2.216 0.670 ----- ----- ----- 0.455 RESID 27 (Y): 3.143 0.940 ----- ----- ----- -0.086 RESID 28 (H): -3.826 0.168 ----- ----- ----- 0.221 RESID 29 (K): 2.859 -0.247 ----- ----- ----- 1.063 RESID 30 (G): 4.387 ----- ----- ----- ----- 0.437 RESID 31 (L): 9.248 -0.133 ----- ----- ----- 1.541 RESID 32 (S): 4.408 0.298 ----- ----- ----- 0.753 RESID 33 (L): 0.174 -0.014 ----- ----- ----- 1.128 RESID 34 (S): -0.433 -0.004 ----- ----- ----- 0.327 RESID 35 (D): -0.545 -0.106 ----- ----- ----- 0.466 RESID 36 (F): -0.478 0.046 ----- ----- ----- -0.063 RESID 37 (E): 1.157 -0.305 ----- ----- ----- 0.116 RESID 38 (V): -0.277 -0.046 ----- ----- ----- 0.046 RESID 39 (L): -0.316 0.062 ----- ----- ----- -0.540 RESID 40 (Y): 0.763 -0.626 ----- ----- ----- -0.066 RESID 41 (G): -0.104 ----- ----- ----- ----- -0.001 RESID 42 (N): -2.765 0.064 ----- ----- ----- -0.890 RESID 43 (T): 6.161 -0.280 ----- ----- ----- -0.614 RESID 44 (A): ----- 0.471 ----- ----- ----- 0.690 RESID 45 (D): -1.821 0.220 ----- ----- ----- -0.532 RESID 46 (E): 2.582 0.184 ----- ----- ----- -0.603 RESID 47 (I): ----- 0.106 ----- ----- ----- 0.680 RESID 48 (I): 5.710 0.092 ----- ----- ----- 0.273 RESID 49 (K): -3.511 0.701 ----- ----- ----- -0.035 RESID 50 (L): -0.717 0.143 ----- ----- ----- 0.505 RESID 51 (R): 0.734 0.458 ----- ----- ----- 0.536 RESID 52 (L): 0.815 -0.357 ----- ----- ----- 0.312 RESID 53 (D): 0.601 0.517 ----- ----- ----- -0.143 RESID 54 (K): 1.551 0.683 ----- ----- ----- 0.285 RESID 55 (V): 14.850 0.222 ----- ----- ----- 1.318 DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 52 Average Difference: -0.774 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 57 Average Difference: -0.149 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 54 Average Difference: -0.204 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 124.745 -1.845 RESID 2 (V): HA 4.163 4.163 4.108 0.055 RESID 2 (V): H 8.565 8.565 8.283 0.282 RESID 3 (Q): N 123.880 123.880 126.369 -2.489 RESID 3 (Q): HA 4.320 4.320 4.272 0.048 RESID 3 (Q): H 8.473 8.473 8.522 -0.049 RESID 4 (N): N 119.910 119.910 122.387 -2.477 RESID 4 (N): HA 4.650 4.650 4.486 0.164 RESID 4 (N): H 8.381 8.381 8.317 0.064 RESID 5 (D): N 119.700 119.700 116.940 2.760 RESID 5 (D): HA 4.568 4.568 4.633 -0.065 RESID 5 (D): H 8.238 8.238 7.830 0.408 RESID 6 (F): N 119.540 119.540 118.697 0.843 RESID 6 (F): HA 4.663 4.663 4.288 0.375 RESID 6 (F): H 8.025 8.025 8.063 -0.038 RESID 7 (V): N 120.550 120.550 124.539 -3.989 RESID 7 (V): HA 4.158 4.158 4.248 -0.090 RESID 7 (V): H 7.985 7.985 8.176 -0.191 RESID 8 (D): N 123.470 123.470 125.298 -1.828 RESID 8 (D): HA 4.623 4.623 4.276 0.347 RESID 8 (D): H 8.205 8.205 8.747 -0.542 RESID 9 (S): N 116.500 116.500 112.497 4.003 RESID 9 (S): HA 4.785 4.785 4.671 0.114 RESID 9 (S): H 8.337 8.337 7.836 0.501 RESID 10 (Y): N 120.450 120.450 120.322 0.128 RESID 10 (Y): HA 5.053 5.053 4.365 0.688 RESID 10 (Y): H 9.584 9.584 8.262 1.322 RESID 11 (D): N 121.160 121.160 122.456 -1.296 RESID 11 (D): HA 5.533 5.533 4.850 0.683 RESID 11 (D): H 8.970 8.970 8.683 0.287 RESID 12 (V): N 123.530 123.530 125.412 -1.882 RESID 12 (V): HA 5.293 5.293 4.521 0.772 RESID 12 (V): H 9.182 9.182 8.188 0.994 RESID 13 (T): N 124.760 124.760 125.205 -0.445 RESID 13 (T): HA 5.139 5.139 4.213 0.926 RESID 13 (T): H 9.172 9.172 9.163 0.009 RESID 14 (M): N 124.600 124.600 127.113 -2.513 RESID 14 (M): HA 5.216 5.216 5.237 -0.021 RESID 14 (M): H 9.172 9.172 8.961 0.211 RESID 15 (L): N 125.470 125.470 124.364 1.106 RESID 15 (L): HA 4.441 4.441 5.375 -0.934 RESID 15 (L): H 8.934 8.934 8.961 -0.027 RESID 16 (L): N 129.120 129.120 123.750 5.370 RESID 16 (L): HA 5.185 5.185 5.059 0.126 RESID 16 (L): H 8.674 8.674 8.585 0.089 RESID 17 (Q): N 118.200 118.200 119.025 -0.825 RESID 17 (Q): HA 5.312 5.312 4.542 0.770 RESID 17 (Q): H 8.638 8.638 8.622 0.016 RESID 18 (D): N 126.700 126.700 121.671 5.029 RESID 18 (D): HA 4.808 4.808 4.922 -0.114 RESID 18 (D): H 8.877 8.877 8.836 0.041 RESID 19 (D): N 117.840 117.840 120.310 -2.470 RESID 19 (D): HA 4.454 4.454 4.343 0.112 RESID 19 (D): H 8.775 8.775 8.768 0.007 RESID 20 (D): N 118.400 118.400 117.911 0.489 RESID 20 (D): HA 4.841 4.841 4.554 0.287 RESID 20 (D): H 8.261 8.261 8.234 0.027 RESID 21 (G): N 108.270 108.270 105.841 2.429 RESID 21 (G): H 8.188 8.188 7.950 0.238 RESID 22 (K): N 123.480 123.480 119.434 4.046 RESID 22 (K): HA 4.305 4.305 4.640 -0.335 RESID 22 (K): H 8.433 8.433 7.643 0.790 RESID 23 (Q): N 122.260 122.260 119.763 2.497 RESID 23 (Q): HA 5.710 5.710 4.998 0.712 RESID 23 (Q): H 8.426 8.426 8.533 -0.107 RESID 24 (Y): N 120.420 120.420 121.550 -1.130 RESID 24 (Y): HA 4.904 4.904 4.962 -0.058 RESID 24 (Y): H 8.927 8.927 9.343 -0.416 RESID 25 (Y): N 118.880 118.880 126.447 -7.567 RESID 25 (Y): HA 5.384 5.384 5.186 0.198 RESID 25 (Y): H 8.654 8.654 8.722 -0.068 RESID 26 (E): N 120.270 120.270 123.982 -3.712 RESID 26 (E): HA 4.620 4.620 4.365 0.255 RESID 26 (E): H 9.067 9.067 8.567 0.500 RESID 27 (Y): N 123.610 123.610 119.018 4.592 RESID 27 (Y): HA 5.419 5.419 4.349 1.070 RESID 27 (Y): H 8.654 8.654 8.622 0.032 RESID 28 (H): N 120.690 120.690 124.649 -3.959 RESID 28 (H): HA 4.858 4.858 4.887 -0.029 RESID 28 (H): H 9.114 9.114 8.663 0.451 RESID 29 (K): N 124.700 124.700 120.465 4.235 RESID 29 (K): HA 4.961 4.961 4.952 0.009 RESID 29 (K): H 8.871 8.871 8.084 0.787 RESID 30 (G): N 112.960 112.960 108.222 4.738 RESID 30 (G): H 8.739 8.739 8.226 0.513 RESID 31 (L): N 122.260 122.260 113.436 8.824 RESID 31 (L): HA 4.782 4.782 4.910 -0.128 RESID 31 (L): H 9.349 9.349 7.779 1.570 RESID 32 (S): N 117.760 117.760 113.278 4.482 RESID 32 (S): HA 5.053 5.053 4.938 0.115 RESID 32 (S): H 8.993 8.993 8.703 0.290 RESID 33 (L): N 122.480 122.480 122.648 -0.168 RESID 33 (L): HA 4.101 4.101 4.176 -0.075 RESID 33 (L): H 9.582 9.582 8.639 0.943 RESID 34 (S): N 113.790 113.790 112.624 1.166 RESID 34 (S): HA 4.210 4.210 4.294 -0.084 RESID 34 (S): H 8.324 8.324 8.026 0.298 RESID 35 (D): N 121.960 121.960 123.569 -1.609 RESID 35 (D): HA 4.443 4.443 4.528 -0.085 RESID 35 (D): H 7.938 7.938 7.706 0.232 RESID 36 (F): N 122.350 122.350 121.611 0.739 RESID 36 (F): HA 4.100 4.100 4.100 0.000 RESID 36 (F): H 8.649 8.649 8.766 -0.117 RESID 37 (E): N 120.010 120.010 118.607 1.403 RESID 37 (E): HA 3.288 3.288 3.650 -0.362 RESID 37 (E): H 8.169 8.169 7.810 0.359 RESID 38 (V): N 119.850 119.850 119.949 -0.099 RESID 38 (V): HA 3.562 3.562 3.663 -0.101 RESID 38 (V): H 7.404 7.404 7.249 0.155 RESID 39 (L): N 121.490 121.490 121.762 -0.272 RESID 39 (L): HA 3.958 3.958 3.924 0.034 RESID 39 (L): H 7.593 7.593 7.804 -0.211 RESID 40 (Y): N 120.440 120.440 118.875 1.565 RESID 40 (Y): HA 3.647 3.647 4.201 -0.554 RESID 40 (Y): H 8.743 8.743 8.587 0.156 RESID 41 (G): N 105.790 105.790 106.198 -0.408 RESID 41 (G): H 7.678 7.678 7.773 -0.095 RESID 42 (N): N 116.630 116.630 117.733 -1.103 RESID 42 (N): HA 4.790 4.790 4.819 -0.029 RESID 42 (N): H 7.370 7.370 8.267 -0.897 RESID 43 (T): N 117.900 117.900 114.358 3.542 RESID 43 (T): HA 4.052 4.052 4.722 -0.670 RESID 43 (T): H 7.271 7.271 8.128 -0.857 RESID 44 (A): HA 4.303 4.303 4.190 0.113 RESID 44 (A): H 8.500 8.500 8.025 0.475 RESID 45 (D): N 117.770 117.770 118.816 -1.046 RESID 45 (D): HA 4.877 4.877 4.406 0.471 RESID 45 (D): H 7.403 7.403 7.644 -0.241 RESID 46 (E): N 118.810 118.810 117.807 1.003 RESID 46 (E): HA 4.068 4.068 3.939 0.129 RESID 46 (E): H 7.704 7.704 8.751 -1.047 RESID 47 (I): HA 3.890 3.890 3.813 0.077 RESID 47 (I): H 8.530 8.530 7.738 0.792 RESID 48 (I): N 129.130 129.130 124.460 4.670 RESID 48 (I): HA 4.322 4.322 4.433 -0.111 RESID 48 (I): H 9.177 9.177 8.351 0.826 RESID 49 (K): N 115.080 115.080 118.685 -3.605 RESID 49 (K): HA 5.314 5.314 4.701 0.613 RESID 49 (K): H 7.964 7.964 8.017 -0.053 RESID 50 (L): N 122.010 122.010 121.768 0.242 RESID 50 (L): HA 5.213 5.213 5.045 0.168 RESID 50 (L): H 9.012 9.012 8.623 0.389 RESID 51 (R): N 127.740 127.740 127.984 -0.244 RESID 51 (R): HA 5.211 5.211 4.715 0.496 RESID 51 (R): H 9.503 9.503 9.106 0.397 RESID 52 (L): N 124.920 124.920 126.508 -1.588 RESID 52 (L): HA 5.173 5.173 4.954 0.219 RESID 52 (L): H 8.658 8.658 8.510 0.148 RESID 53 (D): N 124.020 124.020 125.534 -1.514 RESID 53 (D): HA 5.448 5.448 4.907 0.541 RESID 53 (D): H 8.773 8.773 8.770 0.003 RESID 54 (K): N 126.280 126.280 124.312 1.968 RESID 54 (K): HA 3.793 3.793 3.592 0.201 RESID 54 (K): H 8.762 8.762 8.204 0.558 RESID 55 (V): N 128.630 128.630 120.302 8.328 RESID 55 (V): HA 3.900 3.900 3.920 -0.020 RESID 55 (V): H 8.630 8.630 7.830 0.800 N HA C CA CB H RESID 3 (Q): -2.489 0.048 ----- ----- ----- -0.049 RESID 4 (N): -2.477 0.164 ----- ----- ----- 0.064 RESID 5 (D): 2.760 -0.065 ----- ----- ----- 0.408 RESID 6 (F): 0.843 0.375 ----- ----- ----- -0.038 RESID 7 (V): -3.989 -0.090 ----- ----- ----- -0.191 RESID 8 (D): -1.828 0.347 ----- ----- ----- -0.542 RESID 9 (S): 4.003 0.114 ----- ----- ----- 0.501 RESID 10 (Y): 0.128 0.688 ----- ----- ----- 1.322 RESID 11 (D): -1.296 0.683 ----- ----- ----- 0.287 RESID 12 (V): -1.882 0.772 ----- ----- ----- 0.994 RESID 13 (T): -0.445 0.926 ----- ----- ----- 0.009 RESID 14 (M): -2.513 -0.021 ----- ----- ----- 0.211 RESID 15 (L): 1.106 -0.934 ----- ----- ----- -0.027 RESID 16 (L): 5.370 0.126 ----- ----- ----- 0.089 RESID 17 (Q): -0.825 0.770 ----- ----- ----- 0.016 RESID 18 (D): 5.029 -0.114 ----- ----- ----- 0.041 RESID 19 (D): -2.470 0.112 ----- ----- ----- 0.007 RESID 20 (D): 0.489 0.287 ----- ----- ----- 0.027 RESID 21 (G): 2.429 ----- ----- ----- ----- 0.238 RESID 22 (K): 4.046 -0.335 ----- ----- ----- 0.790 RESID 23 (Q): 2.497 0.712 ----- ----- ----- -0.107 RESID 24 (Y): -1.130 -0.058 ----- ----- ----- -0.416 RESID 25 (Y): -7.567 0.198 ----- ----- ----- -0.068 RESID 26 (E): -3.712 0.255 ----- ----- ----- 0.500 RESID 27 (Y): 4.592 1.070 ----- ----- ----- 0.032 RESID 28 (H): -3.959 -0.029 ----- ----- ----- 0.451 RESID 29 (K): 4.235 0.009 ----- ----- ----- 0.787 RESID 30 (G): 4.738 ----- ----- ----- ----- 0.513 RESID 31 (L): 8.824 -0.128 ----- ----- ----- 1.570 RESID 32 (S): 4.482 0.115 ----- ----- ----- 0.290 RESID 33 (L): -0.168 -0.075 ----- ----- ----- 0.943 RESID 34 (S): 1.166 -0.084 ----- ----- ----- 0.298 RESID 35 (D): -1.609 -0.085 ----- ----- ----- 0.232 RESID 36 (F): 0.739 0.000 ----- ----- ----- -0.117 RESID 37 (E): 1.403 -0.362 ----- ----- ----- 0.359 RESID 38 (V): -0.099 -0.101 ----- ----- ----- 0.155 RESID 39 (L): -0.272 0.034 ----- ----- ----- -0.211 RESID 40 (Y): 1.565 -0.554 ----- ----- ----- 0.156 RESID 41 (G): -0.408 ----- ----- ----- ----- -0.095 RESID 42 (N): -1.103 -0.029 ----- ----- ----- -0.897 RESID 43 (T): 3.542 -0.670 ----- ----- ----- -0.857 RESID 44 (A): ----- 0.113 ----- ----- ----- 0.475 RESID 45 (D): -1.046 0.471 ----- ----- ----- -0.241 RESID 46 (E): 1.003 0.129 ----- ----- ----- -1.047 RESID 47 (I): ----- 0.077 ----- ----- ----- 0.792 RESID 48 (I): 4.670 -0.111 ----- ----- ----- 0.826 RESID 49 (K): -3.605 0.613 ----- ----- ----- -0.053 RESID 50 (L): 0.242 0.168 ----- ----- ----- 0.389 RESID 51 (R): -0.244 0.496 ----- ----- ----- 0.397 RESID 52 (L): -1.588 0.219 ----- ----- ----- 0.148 RESID 53 (D): -1.514 0.541 ----- ----- ----- 0.003 RESID 54 (K): 1.968 0.201 ----- ----- ----- 0.558 RESID 55 (V): 8.328 -0.020 ----- ----- ----- 0.800 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 52 Average Difference: -0.579 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 57 Average Difference: -0.133 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 54 Average Difference: -0.204 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 124.000 -1.100 RESID 2 (V): HA 4.163 4.163 4.129 0.034 RESID 2 (V): H 8.565 8.565 8.143 0.422 RESID 3 (Q): N 123.880 123.880 117.207 6.673 RESID 3 (Q): HA 4.320 4.320 4.088 0.232 RESID 3 (Q): H 8.473 8.473 8.579 -0.105 RESID 4 (N): N 119.910 119.910 118.602 1.308 RESID 4 (N): HA 4.650 4.650 4.531 0.119 RESID 4 (N): H 8.381 8.381 8.690 -0.309 RESID 5 (D): N 119.700 119.700 117.093 2.607 RESID 5 (D): HA 4.568 4.568 4.580 -0.012 RESID 5 (D): H 8.238 8.238 8.160 0.078 RESID 6 (F): N 119.540 119.540 117.134 2.406 RESID 6 (F): HA 4.663 4.663 4.029 0.634 RESID 6 (F): H 8.025 8.025 7.811 0.214 RESID 7 (V): N 120.550 120.550 117.723 2.827 RESID 7 (V): HA 4.158 4.158 3.953 0.205 RESID 7 (V): H 7.985 7.985 7.877 0.108 RESID 8 (D): N 123.470 123.470 120.218 3.252 RESID 8 (D): HA 4.623 4.623 5.149 -0.526 RESID 8 (D): H 8.205 8.205 8.318 -0.113 RESID 9 (S): N 116.500 116.500 113.388 3.112 RESID 9 (S): HA 4.785 4.785 4.207 0.578 RESID 9 (S): H 8.337 8.337 8.469 -0.132 RESID 10 (Y): N 120.450 120.450 119.342 1.108 RESID 10 (Y): HA 5.053 5.053 5.151 -0.098 RESID 10 (Y): H 9.584 9.584 8.265 1.319 RESID 11 (D): N 121.160 121.160 118.743 2.417 RESID 11 (D): HA 5.533 5.533 5.003 0.530 RESID 11 (D): H 8.970 8.970 9.241 -0.271 RESID 12 (V): N 123.530 123.530 127.212 -3.682 RESID 12 (V): HA 5.293 5.293 5.083 0.210 RESID 12 (V): H 9.182 9.182 9.221 -0.039 RESID 13 (T): N 124.760 124.760 124.934 -0.174 RESID 13 (T): HA 5.139 5.139 5.034 0.105 RESID 13 (T): H 9.172 9.172 9.307 -0.135 RESID 14 (M): N 124.600 124.600 127.350 -2.750 RESID 14 (M): HA 5.216 5.216 5.248 -0.032 RESID 14 (M): H 9.172 9.172 9.202 -0.030 RESID 15 (L): N 125.470 125.470 125.584 -0.114 RESID 15 (L): HA 4.441 4.441 5.361 -0.920 RESID 15 (L): H 8.934 8.934 9.082 -0.148 RESID 16 (L): N 129.120 129.120 124.474 4.646 RESID 16 (L): HA 5.185 5.185 5.101 0.084 RESID 16 (L): H 8.674 8.674 8.283 0.391 RESID 17 (Q): N 118.200 118.200 120.271 -2.071 RESID 17 (Q): HA 5.312 5.312 4.581 0.731 RESID 17 (Q): H 8.638 8.638 8.610 0.028 RESID 18 (D): N 126.700 126.700 125.705 0.995 RESID 18 (D): HA 4.808 4.808 4.885 -0.077 RESID 18 (D): H 8.877 8.877 8.731 0.146 RESID 19 (D): N 117.840 117.840 119.205 -1.365 RESID 19 (D): HA 4.454 4.454 4.361 0.093 RESID 19 (D): H 8.775 8.775 8.762 0.013 RESID 20 (D): N 118.400 118.400 118.301 0.099 RESID 20 (D): HA 4.841 4.841 4.571 0.270 RESID 20 (D): H 8.261 8.261 8.173 0.088 RESID 21 (G): N 108.270 108.270 108.130 0.140 RESID 21 (G): H 8.188 8.188 8.053 0.135 RESID 22 (K): N 123.480 123.480 119.779 3.701 RESID 22 (K): HA 4.305 4.305 4.205 0.100 RESID 22 (K): H 8.433 8.433 8.386 0.047 RESID 23 (Q): N 122.260 122.260 115.035 7.225 RESID 23 (Q): HA 5.710 5.710 4.165 1.545 RESID 23 (Q): H 8.426 8.426 8.748 -0.322 RESID 24 (Y): N 120.420 120.420 117.227 3.193 RESID 24 (Y): HA 4.904 4.904 5.018 -0.114 RESID 24 (Y): H 8.927 8.927 8.973 -0.046 RESID 25 (Y): N 118.880 118.880 126.079 -7.199 RESID 25 (Y): HA 5.384 5.384 5.359 0.025 RESID 25 (Y): H 8.654 8.654 8.771 -0.117 RESID 26 (E): N 120.270 120.270 127.466 -7.196 RESID 26 (E): HA 4.620 4.620 4.329 0.291 RESID 26 (E): H 9.067 9.067 8.759 0.308 RESID 27 (Y): N 123.610 123.610 122.052 1.558 RESID 27 (Y): HA 5.419 5.419 4.841 0.578 RESID 27 (Y): H 8.654 8.654 8.352 0.302 RESID 28 (H): N 120.690 120.690 123.005 -2.315 RESID 28 (H): HA 4.858 4.858 4.931 -0.073 RESID 28 (H): H 9.114 9.114 9.384 -0.270 RESID 29 (K): N 124.700 124.700 122.411 2.289 RESID 29 (K): HA 4.961 4.961 4.830 0.131 RESID 29 (K): H 8.871 8.871 8.311 0.560 RESID 30 (G): N 112.960 112.960 107.958 5.002 RESID 30 (G): H 8.739 8.739 8.526 0.213 RESID 31 (L): N 122.260 122.260 113.804 8.456 RESID 31 (L): HA 4.782 4.782 4.877 -0.095 RESID 31 (L): H 9.349 9.349 7.539 1.810 RESID 32 (S): N 117.760 117.760 114.050 3.710 RESID 32 (S): HA 5.053 5.053 5.033 0.020 RESID 32 (S): H 8.993 8.993 9.106 -0.113 RESID 33 (L): N 122.480 122.480 122.168 0.312 RESID 33 (L): HA 4.101 4.101 3.947 0.154 RESID 33 (L): H 9.582 9.582 8.678 0.904 RESID 34 (S): N 113.790 113.790 114.174 -0.384 RESID 34 (S): HA 4.210 4.210 4.206 0.004 RESID 34 (S): H 8.324 8.324 8.072 0.252 RESID 35 (D): N 121.960 121.960 122.232 -0.272 RESID 35 (D): HA 4.443 4.443 4.557 -0.114 RESID 35 (D): H 7.938 7.938 7.395 0.543 RESID 36 (F): N 122.350 122.350 122.106 0.244 RESID 36 (F): HA 4.100 4.100 4.056 0.044 RESID 36 (F): H 8.649 8.649 8.789 -0.140 RESID 37 (E): N 120.010 120.010 118.865 1.145 RESID 37 (E): HA 3.288 3.288 3.780 -0.492 RESID 37 (E): H 8.169 8.169 8.466 -0.297 RESID 38 (V): N 119.850 119.850 120.233 -0.383 RESID 38 (V): HA 3.562 3.562 3.599 -0.037 RESID 38 (V): H 7.404 7.404 7.257 0.147 RESID 39 (L): N 121.490 121.490 121.613 -0.123 RESID 39 (L): HA 3.958 3.958 3.932 0.026 RESID 39 (L): H 7.593 7.593 7.966 -0.373 RESID 40 (Y): N 120.440 120.440 118.914 1.526 RESID 40 (Y): HA 3.647 3.647 4.248 -0.601 RESID 40 (Y): H 8.743 8.743 8.536 0.207 RESID 41 (G): N 105.790 105.790 105.018 0.772 RESID 41 (G): H 7.678 7.678 7.676 0.002 RESID 42 (N): N 116.630 116.630 117.204 -0.574 RESID 42 (N): HA 4.790 4.790 4.843 -0.053 RESID 42 (N): H 7.370 7.370 8.223 -0.853 RESID 43 (T): N 117.900 117.900 115.743 2.157 RESID 43 (T): HA 4.052 4.052 4.194 -0.142 RESID 43 (T): H 7.271 7.271 7.732 -0.461 RESID 44 (A): HA 4.303 4.303 3.939 0.364 RESID 44 (A): H 8.500 8.500 8.288 0.212 RESID 45 (D): N 117.770 117.770 118.998 -1.228 RESID 45 (D): HA 4.877 4.877 4.595 0.282 RESID 45 (D): H 7.403 7.403 7.976 -0.573 RESID 46 (E): N 118.810 118.810 121.972 -3.162 RESID 46 (E): HA 4.068 4.068 4.307 -0.239 RESID 46 (E): H 7.704 7.704 8.415 -0.711 RESID 47 (I): HA 3.890 3.890 4.012 -0.122 RESID 47 (I): H 8.530 8.530 8.576 -0.046 RESID 48 (I): N 129.130 129.130 128.513 0.617 RESID 48 (I): HA 4.322 4.322 4.372 -0.050 RESID 48 (I): H 9.177 9.177 8.944 0.233 RESID 49 (K): N 115.080 115.080 118.294 -3.214 RESID 49 (K): HA 5.314 5.314 4.690 0.624 RESID 49 (K): H 7.964 7.964 8.085 -0.121 RESID 50 (L): N 122.010 122.010 121.970 0.040 RESID 50 (L): HA 5.213 5.213 5.032 0.181 RESID 50 (L): H 9.012 9.012 8.616 0.396 RESID 51 (R): N 127.740 127.740 125.044 2.696 RESID 51 (R): HA 5.211 5.211 4.855 0.356 RESID 51 (R): H 9.503 9.503 9.047 0.456 RESID 52 (L): N 124.920 124.920 124.863 0.057 RESID 52 (L): HA 5.173 5.173 5.352 -0.179 RESID 52 (L): H 8.658 8.658 8.521 0.137 RESID 53 (D): N 124.020 124.020 127.221 -3.201 RESID 53 (D): HA 5.448 5.448 5.019 0.429 RESID 53 (D): H 8.773 8.773 9.163 -0.390 RESID 54 (K): N 126.280 126.280 125.250 1.030 RESID 54 (K): HA 3.793 3.793 3.248 0.545 RESID 54 (K): H 8.762 8.762 8.631 0.131 RESID 55 (V): N 128.630 128.630 124.568 4.062 RESID 55 (V): HA 3.900 3.900 4.182 -0.282 RESID 55 (V): H 8.630 8.630 8.360 0.270 N HA C CA CB H RESID 3 (Q): 6.673 0.232 ----- ----- ----- -0.105 RESID 4 (N): 1.308 0.119 ----- ----- ----- -0.309 RESID 5 (D): 2.607 -0.012 ----- ----- ----- 0.078 RESID 6 (F): 2.406 0.634 ----- ----- ----- 0.214 RESID 7 (V): 2.827 0.205 ----- ----- ----- 0.108 RESID 8 (D): 3.252 -0.526 ----- ----- ----- -0.113 RESID 9 (S): 3.112 0.578 ----- ----- ----- -0.132 RESID 10 (Y): 1.108 -0.098 ----- ----- ----- 1.319 RESID 11 (D): 2.417 0.530 ----- ----- ----- -0.271 RESID 12 (V): -3.682 0.210 ----- ----- ----- -0.039 RESID 13 (T): -0.174 0.105 ----- ----- ----- -0.135 RESID 14 (M): -2.750 -0.032 ----- ----- ----- -0.030 RESID 15 (L): -0.114 -0.920 ----- ----- ----- -0.148 RESID 16 (L): 4.646 0.084 ----- ----- ----- 0.391 RESID 17 (Q): -2.071 0.731 ----- ----- ----- 0.028 RESID 18 (D): 0.995 -0.077 ----- ----- ----- 0.146 RESID 19 (D): -1.365 0.093 ----- ----- ----- 0.013 RESID 20 (D): 0.099 0.270 ----- ----- ----- 0.088 RESID 21 (G): 0.140 ----- ----- ----- ----- 0.135 RESID 22 (K): 3.701 0.100 ----- ----- ----- 0.047 RESID 23 (Q): 7.225 1.545 ----- ----- ----- -0.322 RESID 24 (Y): 3.193 -0.114 ----- ----- ----- -0.046 RESID 25 (Y): -7.199 0.025 ----- ----- ----- -0.117 RESID 26 (E): -7.196 0.291 ----- ----- ----- 0.308 RESID 27 (Y): 1.558 0.578 ----- ----- ----- 0.302 RESID 28 (H): -2.315 -0.073 ----- ----- ----- -0.270 RESID 29 (K): 2.289 0.131 ----- ----- ----- 0.560 RESID 30 (G): 5.002 ----- ----- ----- ----- 0.213 RESID 31 (L): 8.456 -0.095 ----- ----- ----- 1.810 RESID 32 (S): 3.710 0.020 ----- ----- ----- -0.113 RESID 33 (L): 0.312 0.154 ----- ----- ----- 0.904 RESID 34 (S): -0.384 0.004 ----- ----- ----- 0.252 RESID 35 (D): -0.272 -0.114 ----- ----- ----- 0.543 RESID 36 (F): 0.244 0.044 ----- ----- ----- -0.140 RESID 37 (E): 1.145 -0.492 ----- ----- ----- -0.297 RESID 38 (V): -0.383 -0.037 ----- ----- ----- 0.147 RESID 39 (L): -0.123 0.026 ----- ----- ----- -0.373 RESID 40 (Y): 1.526 -0.601 ----- ----- ----- 0.207 RESID 41 (G): 0.772 ----- ----- ----- ----- 0.002 RESID 42 (N): -0.574 -0.053 ----- ----- ----- -0.853 RESID 43 (T): 2.157 -0.142 ----- ----- ----- -0.461 RESID 44 (A): ----- 0.364 ----- ----- ----- 0.212 RESID 45 (D): -1.228 0.282 ----- ----- ----- -0.573 RESID 46 (E): -3.162 -0.239 ----- ----- ----- -0.711 RESID 47 (I): ----- -0.122 ----- ----- ----- -0.046 RESID 48 (I): 0.617 -0.050 ----- ----- ----- 0.233 RESID 49 (K): -3.214 0.624 ----- ----- ----- -0.121 RESID 50 (L): 0.040 0.181 ----- ----- ----- 0.396 RESID 51 (R): 2.696 0.356 ----- ----- ----- 0.456 RESID 52 (L): 0.057 -0.179 ----- ----- ----- 0.137 RESID 53 (D): -3.201 0.429 ----- ----- ----- -0.390 RESID 54 (K): 1.030 0.545 ----- ----- ----- 0.131 RESID 55 (V): 4.062 -0.282 ----- ----- ----- 0.270 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 52 Average Difference: -0.786 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 57 Average Difference: -0.098 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 54 Average Difference: -0.073 +/- 0.438 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 122.741 0.159 RESID 2 (V): HA 4.163 4.163 3.870 0.293 RESID 2 (V): H 8.565 8.565 8.649 -0.084 RESID 3 (Q): N 123.880 123.880 125.558 -1.678 RESID 3 (Q): HA 4.320 4.320 4.362 -0.042 RESID 3 (Q): H 8.473 8.473 8.839 -0.366 RESID 4 (N): N 119.910 119.910 117.038 2.872 RESID 4 (N): HA 4.650 4.650 4.747 -0.097 RESID 4 (N): H 8.381 8.381 8.075 0.306 RESID 5 (D): N 119.700 119.700 119.555 0.145 RESID 5 (D): HA 4.568 4.568 4.656 -0.088 RESID 5 (D): H 8.238 8.238 8.195 0.043 RESID 6 (F): N 119.540 119.540 118.673 0.867 RESID 6 (F): HA 4.663 4.663 4.811 -0.148 RESID 6 (F): H 8.025 8.025 7.988 0.037 RESID 7 (V): N 120.550 120.550 122.012 -1.462 RESID 7 (V): HA 4.158 4.158 4.054 0.104 RESID 7 (V): H 7.985 7.985 7.875 0.110 RESID 8 (D): N 123.470 123.470 124.306 -0.836 RESID 8 (D): HA 4.623 4.623 4.476 0.147 RESID 8 (D): H 8.205 8.205 8.518 -0.313 RESID 9 (S): N 116.500 116.500 116.372 0.128 RESID 9 (S): HA 4.785 4.785 4.570 0.215 RESID 9 (S): H 8.337 8.337 8.351 -0.014 RESID 10 (Y): N 120.450 120.450 119.454 0.996 RESID 10 (Y): HA 5.053 5.053 4.998 0.055 RESID 10 (Y): H 9.584 9.584 9.023 0.561 RESID 11 (D): N 121.160 121.160 120.038 1.122 RESID 11 (D): HA 5.533 5.533 5.234 0.299 RESID 11 (D): H 8.970 8.970 9.279 -0.309 RESID 12 (V): N 123.530 123.530 127.085 -3.555 RESID 12 (V): HA 5.293 5.293 4.559 0.734 RESID 12 (V): H 9.182 9.182 9.410 -0.228 RESID 13 (T): N 124.760 124.760 125.101 -0.341 RESID 13 (T): HA 5.139 5.139 4.884 0.255 RESID 13 (T): H 9.172 9.172 9.099 0.073 RESID 14 (M): N 124.600 124.600 127.362 -2.762 RESID 14 (M): HA 5.216 5.216 5.321 -0.105 RESID 14 (M): H 9.172 9.172 9.059 0.113 RESID 15 (L): N 125.470 125.470 118.138 7.332 RESID 15 (L): HA 4.441 4.441 5.051 -0.610 RESID 15 (L): H 8.934 8.934 8.999 -0.065 RESID 16 (L): N 129.120 129.120 118.015 11.105 RESID 16 (L): HA 5.185 5.185 4.910 0.275 RESID 16 (L): H 8.674 8.674 8.575 0.099 RESID 17 (Q): N 118.200 118.200 118.650 -0.450 RESID 17 (Q): HA 5.312 5.312 4.904 0.408 RESID 17 (Q): H 8.638 8.638 8.354 0.284 RESID 18 (D): N 126.700 126.700 126.773 -0.073 RESID 18 (D): HA 4.808 4.808 4.860 -0.052 RESID 18 (D): H 8.877 8.877 9.078 -0.201 RESID 19 (D): N 117.840 117.840 122.953 -5.113 RESID 19 (D): HA 4.454 4.454 4.430 0.024 RESID 19 (D): H 8.775 8.775 8.747 0.028 RESID 20 (D): N 118.400 118.400 117.830 0.570 RESID 20 (D): HA 4.841 4.841 4.633 0.208 RESID 20 (D): H 8.261 8.261 8.342 -0.081 RESID 21 (G): N 108.270 108.270 108.052 0.218 RESID 21 (G): H 8.188 8.188 8.109 0.079 RESID 22 (K): N 123.480 123.480 118.634 4.846 RESID 22 (K): HA 4.305 4.305 4.562 -0.257 RESID 22 (K): H 8.433 8.433 7.889 0.544 RESID 23 (Q): N 122.260 122.260 121.730 0.530 RESID 23 (Q): HA 5.710 5.710 5.198 0.512 RESID 23 (Q): H 8.426 8.426 8.598 -0.172 RESID 24 (Y): N 120.420 120.420 118.735 1.685 RESID 24 (Y): HA 4.904 4.904 4.913 -0.009 RESID 24 (Y): H 8.927 8.927 8.725 0.202 RESID 25 (Y): N 118.880 118.880 121.603 -2.723 RESID 25 (Y): HA 5.384 5.384 4.820 0.564 RESID 25 (Y): H 8.654 8.654 8.810 -0.156 RESID 26 (E): N 120.270 120.270 123.749 -3.479 RESID 26 (E): HA 4.620 4.620 4.757 -0.137 RESID 26 (E): H 9.067 9.067 9.142 -0.075 RESID 27 (Y): N 123.610 123.610 124.239 -0.629 RESID 27 (Y): HA 5.419 5.419 4.798 0.621 RESID 27 (Y): H 8.654 8.654 8.235 0.419 RESID 28 (H): N 120.690 120.690 127.113 -6.423 RESID 28 (H): HA 4.858 4.858 4.682 0.176 RESID 28 (H): H 9.114 9.114 9.232 -0.118 RESID 29 (K): N 124.700 124.700 119.342 5.358 RESID 29 (K): HA 4.961 4.961 4.734 0.227 RESID 29 (K): H 8.871 8.871 8.344 0.527 RESID 30 (G): N 112.960 112.960 108.768 4.192 RESID 30 (G): H 8.739 8.739 8.244 0.495 RESID 31 (L): N 122.260 122.260 113.097 9.163 RESID 31 (L): HA 4.782 4.782 4.959 -0.177 RESID 31 (L): H 9.349 9.349 7.744 1.605 RESID 32 (S): N 117.760 117.760 113.170 4.590 RESID 32 (S): HA 5.053 5.053 4.983 0.070 RESID 32 (S): H 8.993 8.993 9.249 -0.256 RESID 33 (L): N 122.480 122.480 121.760 0.720 RESID 33 (L): HA 4.101 4.101 4.140 -0.039 RESID 33 (L): H 9.582 9.582 8.663 0.919 RESID 34 (S): N 113.790 113.790 113.971 -0.181 RESID 34 (S): HA 4.210 4.210 4.262 -0.052 RESID 34 (S): H 8.324 8.324 8.055 0.269 RESID 35 (D): N 121.960 121.960 122.589 -0.629 RESID 35 (D): HA 4.443 4.443 4.632 -0.189 RESID 35 (D): H 7.938 7.938 7.683 0.255 RESID 36 (F): N 122.350 122.350 122.869 -0.519 RESID 36 (F): HA 4.100 4.100 4.070 0.030 RESID 36 (F): H 8.649 8.649 8.716 -0.067 RESID 37 (E): N 120.010 120.010 119.331 0.679 RESID 37 (E): HA 3.288 3.288 3.770 -0.482 RESID 37 (E): H 8.169 8.169 8.446 -0.277 RESID 38 (V): N 119.850 119.850 119.422 0.428 RESID 38 (V): HA 3.562 3.562 3.634 -0.072 RESID 38 (V): H 7.404 7.404 7.230 0.174 RESID 39 (L): N 121.490 121.490 121.647 -0.157 RESID 39 (L): HA 3.958 3.958 3.953 0.005 RESID 39 (L): H 7.593 7.593 8.000 -0.407 RESID 40 (Y): N 120.440 120.440 119.315 1.125 RESID 40 (Y): HA 3.647 3.647 4.150 -0.503 RESID 40 (Y): H 8.743 8.743 8.624 0.119 RESID 41 (G): N 105.790 105.790 105.652 0.138 RESID 41 (G): H 7.678 7.678 7.935 -0.257 RESID 42 (N): N 116.630 116.630 117.652 -1.022 RESID 42 (N): HA 4.790 4.790 4.796 -0.006 RESID 42 (N): H 7.370 7.370 8.094 -0.724 RESID 43 (T): N 117.900 117.900 114.115 3.785 RESID 43 (T): HA 4.052 4.052 4.556 -0.504 RESID 43 (T): H 7.271 7.271 8.274 -1.003 RESID 44 (A): HA 4.303 4.303 4.281 0.022 RESID 44 (A): H 8.500 8.500 7.756 0.744 RESID 45 (D): N 117.770 117.770 121.278 -3.508 RESID 45 (D): HA 4.877 4.877 4.378 0.499 RESID 45 (D): H 7.403 7.403 8.266 -0.863 RESID 46 (E): N 118.810 118.810 119.061 -0.251 RESID 46 (E): HA 4.068 4.068 4.625 -0.557 RESID 46 (E): H 7.704 7.704 8.567 -0.863 RESID 47 (I): HA 3.890 3.890 3.914 -0.024 RESID 47 (I): H 8.530 8.530 8.567 -0.037 RESID 48 (I): N 129.130 129.130 126.636 2.494 RESID 48 (I): HA 4.322 4.322 4.388 -0.066 RESID 48 (I): H 9.177 9.177 8.432 0.745 RESID 49 (K): N 115.080 115.080 118.846 -3.766 RESID 49 (K): HA 5.314 5.314 4.628 0.686 RESID 49 (K): H 7.964 7.964 7.746 0.218 RESID 50 (L): N 122.010 122.010 121.665 0.345 RESID 50 (L): HA 5.213 5.213 4.789 0.424 RESID 50 (L): H 9.012 9.012 8.603 0.409 RESID 51 (R): N 127.740 127.740 127.915 -0.175 RESID 51 (R): HA 5.211 5.211 4.707 0.504 RESID 51 (R): H 9.503 9.503 8.933 0.570 RESID 52 (L): N 124.920 124.920 126.932 -2.012 RESID 52 (L): HA 5.173 5.173 5.097 0.076 RESID 52 (L): H 8.658 8.658 8.447 0.211 RESID 53 (D): N 124.020 124.020 126.373 -2.353 RESID 53 (D): HA 5.448 5.448 4.898 0.550 RESID 53 (D): H 8.773 8.773 9.162 -0.389 RESID 54 (K): N 126.280 126.280 127.047 -0.767 RESID 54 (K): HA 3.793 3.793 3.480 0.313 RESID 54 (K): H 8.762 8.762 8.517 0.245 RESID 55 (V): N 128.630 128.630 126.498 2.132 RESID 55 (V): HA 3.900 3.900 3.834 0.066 RESID 55 (V): H 8.630 8.630 8.167 0.463 N HA C CA CB H RESID 3 (Q): -1.678 -0.042 ----- ----- ----- -0.366 RESID 4 (N): 2.872 -0.097 ----- ----- ----- 0.306 RESID 5 (D): 0.145 -0.088 ----- ----- ----- 0.043 RESID 6 (F): 0.867 -0.148 ----- ----- ----- 0.037 RESID 7 (V): -1.462 0.104 ----- ----- ----- 0.110 RESID 8 (D): -0.836 0.147 ----- ----- ----- -0.313 RESID 9 (S): 0.128 0.215 ----- ----- ----- -0.014 RESID 10 (Y): 0.996 0.055 ----- ----- ----- 0.561 RESID 11 (D): 1.122 0.299 ----- ----- ----- -0.309 RESID 12 (V): -3.555 0.734 ----- ----- ----- -0.228 RESID 13 (T): -0.341 0.255 ----- ----- ----- 0.073 RESID 14 (M): -2.762 -0.105 ----- ----- ----- 0.113 RESID 15 (L): 7.332 -0.610 ----- ----- ----- -0.065 RESID 16 (L): 11.105 0.275 ----- ----- ----- 0.099 RESID 17 (Q): -0.450 0.408 ----- ----- ----- 0.284 RESID 18 (D): -0.073 -0.052 ----- ----- ----- -0.201 RESID 19 (D): -5.113 0.024 ----- ----- ----- 0.028 RESID 20 (D): 0.570 0.208 ----- ----- ----- -0.081 RESID 21 (G): 0.218 ----- ----- ----- ----- 0.079 RESID 22 (K): 4.846 -0.257 ----- ----- ----- 0.544 RESID 23 (Q): 0.530 0.512 ----- ----- ----- -0.172 RESID 24 (Y): 1.685 -0.009 ----- ----- ----- 0.202 RESID 25 (Y): -2.723 0.564 ----- ----- ----- -0.156 RESID 26 (E): -3.479 -0.137 ----- ----- ----- -0.075 RESID 27 (Y): -0.629 0.621 ----- ----- ----- 0.419 RESID 28 (H): -6.423 0.176 ----- ----- ----- -0.118 RESID 29 (K): 5.358 0.227 ----- ----- ----- 0.527 RESID 30 (G): 4.192 ----- ----- ----- ----- 0.495 RESID 31 (L): 9.163 -0.177 ----- ----- ----- 1.605 RESID 32 (S): 4.590 0.070 ----- ----- ----- -0.256 RESID 33 (L): 0.720 -0.039 ----- ----- ----- 0.919 RESID 34 (S): -0.181 -0.052 ----- ----- ----- 0.269 RESID 35 (D): -0.629 -0.189 ----- ----- ----- 0.255 RESID 36 (F): -0.519 0.030 ----- ----- ----- -0.067 RESID 37 (E): 0.679 -0.482 ----- ----- ----- -0.277 RESID 38 (V): 0.428 -0.072 ----- ----- ----- 0.174 RESID 39 (L): -0.157 0.005 ----- ----- ----- -0.407 RESID 40 (Y): 1.125 -0.503 ----- ----- ----- 0.119 RESID 41 (G): 0.138 ----- ----- ----- ----- -0.257 RESID 42 (N): -1.022 -0.006 ----- ----- ----- -0.724 RESID 43 (T): 3.785 -0.504 ----- ----- ----- -1.003 RESID 44 (A): ----- 0.022 ----- ----- ----- 0.744 RESID 45 (D): -3.508 0.499 ----- ----- ----- -0.863 RESID 46 (E): -0.251 -0.557 ----- ----- ----- -0.863 RESID 47 (I): ----- -0.024 ----- ----- ----- -0.037 RESID 48 (I): 2.494 -0.066 ----- ----- ----- 0.745 RESID 49 (K): -3.766 0.686 ----- ----- ----- 0.218 RESID 50 (L): 0.345 0.424 ----- ----- ----- 0.409 RESID 51 (R): -0.175 0.504 ----- ----- ----- 0.570 RESID 52 (L): -2.012 0.076 ----- ----- ----- 0.211 RESID 53 (D): -2.353 0.550 ----- ----- ----- -0.389 RESID 54 (K): -0.767 0.313 ----- ----- ----- 0.245 RESID 55 (V): 2.132 0.066 ----- ----- ----- 0.463 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 52 Average Difference: -0.440 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 57 Average Difference: -0.090 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 54 Average Difference: -0.066 +/- 0.455 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 122.782 0.118 RESID 2 (V): HA 4.163 4.163 4.039 0.124 RESID 2 (V): H 8.565 8.565 8.052 0.513 RESID 3 (Q): N 123.880 123.880 127.862 -3.982 RESID 3 (Q): HA 4.320 4.320 4.488 -0.168 RESID 3 (Q): H 8.473 8.473 8.625 -0.152 RESID 4 (N): N 119.910 119.910 123.504 -3.594 RESID 4 (N): HA 4.650 4.650 4.745 -0.095 RESID 4 (N): H 8.381 8.381 7.888 0.493 RESID 5 (D): N 119.700 119.700 119.185 0.515 RESID 5 (D): HA 4.568 4.568 4.628 -0.060 RESID 5 (D): H 8.238 8.238 8.157 0.081 RESID 6 (F): N 119.540 119.540 116.574 2.966 RESID 6 (F): HA 4.663 4.663 4.055 0.608 RESID 6 (F): H 8.025 8.025 7.697 0.328 RESID 7 (V): N 120.550 120.550 119.581 0.969 RESID 7 (V): HA 4.158 4.158 4.026 0.132 RESID 7 (V): H 7.985 7.985 7.635 0.350 RESID 8 (D): N 123.470 123.470 122.461 1.009 RESID 8 (D): HA 4.623 4.623 4.458 0.165 RESID 8 (D): H 8.205 8.205 8.529 -0.324 RESID 9 (S): N 116.500 116.500 114.302 2.198 RESID 9 (S): HA 4.785 4.785 4.471 0.314 RESID 9 (S): H 8.337 8.337 7.933 0.404 RESID 10 (Y): N 120.450 120.450 119.541 0.909 RESID 10 (Y): HA 5.053 5.053 4.973 0.080 RESID 10 (Y): H 9.584 9.584 8.950 0.634 RESID 11 (D): N 121.160 121.160 121.694 -0.534 RESID 11 (D): HA 5.533 5.533 5.242 0.291 RESID 11 (D): H 8.970 8.970 9.310 -0.340 RESID 12 (V): N 123.530 123.530 128.261 -4.731 RESID 12 (V): HA 5.293 5.293 4.850 0.443 RESID 12 (V): H 9.182 9.182 8.949 0.233 RESID 13 (T): N 124.760 124.760 124.897 -0.137 RESID 13 (T): HA 5.139 5.139 4.703 0.436 RESID 13 (T): H 9.172 9.172 9.126 0.046 RESID 14 (M): N 124.600 124.600 127.415 -2.815 RESID 14 (M): HA 5.216 5.216 5.105 0.111 RESID 14 (M): H 9.172 9.172 9.156 0.016 RESID 15 (L): N 125.470 125.470 123.206 2.264 RESID 15 (L): HA 4.441 4.441 4.888 -0.447 RESID 15 (L): H 8.934 8.934 8.782 0.152 RESID 16 (L): N 129.120 129.120 122.901 6.219 RESID 16 (L): HA 5.185 5.185 4.994 0.191 RESID 16 (L): H 8.674 8.674 8.697 -0.023 RESID 17 (Q): N 118.200 118.200 117.956 0.244 RESID 17 (Q): HA 5.312 5.312 4.730 0.582 RESID 17 (Q): H 8.638 8.638 8.196 0.442 RESID 18 (D): N 126.700 126.700 125.805 0.895 RESID 18 (D): HA 4.808 4.808 4.827 -0.019 RESID 18 (D): H 8.877 8.877 9.055 -0.178 RESID 19 (D): N 117.840 117.840 122.590 -4.750 RESID 19 (D): HA 4.454 4.454 4.421 0.033 RESID 19 (D): H 8.775 8.775 8.736 0.039 RESID 20 (D): N 118.400 118.400 117.898 0.502 RESID 20 (D): HA 4.841 4.841 4.627 0.214 RESID 20 (D): H 8.261 8.261 7.931 0.330 RESID 21 (G): N 108.270 108.270 107.547 0.723 RESID 21 (G): H 8.188 8.188 7.992 0.196 RESID 22 (K): N 123.480 123.480 122.086 1.394 RESID 22 (K): HA 4.305 4.305 4.206 0.099 RESID 22 (K): H 8.433 8.433 8.165 0.268 RESID 23 (Q): N 122.260 122.260 124.098 -1.838 RESID 23 (Q): HA 5.710 5.710 4.929 0.781 RESID 23 (Q): H 8.426 8.426 8.743 -0.317 RESID 24 (Y): N 120.420 120.420 120.197 0.223 RESID 24 (Y): HA 4.904 4.904 5.000 -0.096 RESID 24 (Y): H 8.927 8.927 8.681 0.246 RESID 25 (Y): N 118.880 118.880 121.505 -2.625 RESID 25 (Y): HA 5.384 5.384 4.903 0.481 RESID 25 (Y): H 8.654 8.654 8.951 -0.297 RESID 26 (E): N 120.270 120.270 122.578 -2.308 RESID 26 (E): HA 4.620 4.620 4.785 -0.165 RESID 26 (E): H 9.067 9.067 9.056 0.011 RESID 27 (Y): N 123.610 123.610 122.241 1.369 RESID 27 (Y): HA 5.419 5.419 4.435 0.984 RESID 27 (Y): H 8.654 8.654 8.698 -0.044 RESID 28 (H): N 120.690 120.690 123.987 -3.297 RESID 28 (H): HA 4.858 4.858 5.009 -0.151 RESID 28 (H): H 9.114 9.114 8.571 0.543 RESID 29 (K): N 124.700 124.700 124.877 -0.177 RESID 29 (K): HA 4.961 4.961 4.486 0.475 RESID 29 (K): H 8.871 8.871 8.511 0.360 RESID 30 (G): N 112.960 112.960 106.743 6.217 RESID 30 (G): H 8.739 8.739 8.021 0.718 RESID 31 (L): N 122.260 122.260 115.432 6.828 RESID 31 (L): HA 4.782 4.782 4.987 -0.205 RESID 31 (L): H 9.349 9.349 8.293 1.056 RESID 32 (S): N 117.760 117.760 114.304 3.456 RESID 32 (S): HA 5.053 5.053 5.047 0.006 RESID 32 (S): H 8.993 8.993 8.386 0.607 RESID 33 (L): N 122.480 122.480 121.614 0.866 RESID 33 (L): HA 4.101 4.101 3.997 0.104 RESID 33 (L): H 9.582 9.582 8.755 0.827 RESID 34 (S): N 113.790 113.790 114.841 -1.051 RESID 34 (S): HA 4.210 4.210 4.192 0.018 RESID 34 (S): H 8.324 8.324 7.946 0.378 RESID 35 (D): N 121.960 121.960 122.570 -0.610 RESID 35 (D): HA 4.443 4.443 4.511 -0.068 RESID 35 (D): H 7.938 7.938 7.470 0.468 RESID 36 (F): N 122.350 122.350 121.944 0.406 RESID 36 (F): HA 4.100 4.100 4.118 -0.018 RESID 36 (F): H 8.649 8.649 8.714 -0.065 RESID 37 (E): N 120.010 120.010 118.335 1.675 RESID 37 (E): HA 3.288 3.288 3.691 -0.403 RESID 37 (E): H 8.169 8.169 8.020 0.149 RESID 38 (V): N 119.850 119.850 120.273 -0.423 RESID 38 (V): HA 3.562 3.562 3.656 -0.094 RESID 38 (V): H 7.404 7.404 7.312 0.092 RESID 39 (L): N 121.490 121.490 122.019 -0.529 RESID 39 (L): HA 3.958 3.958 3.993 -0.035 RESID 39 (L): H 7.593 7.593 8.169 -0.576 RESID 40 (Y): N 120.440 120.440 119.379 1.061 RESID 40 (Y): HA 3.647 3.647 4.404 -0.757 RESID 40 (Y): H 8.743 8.743 8.652 0.091 RESID 41 (G): N 105.790 105.790 106.653 -0.863 RESID 41 (G): H 7.678 7.678 7.394 0.284 RESID 42 (N): N 116.630 116.630 117.794 -1.164 RESID 42 (N): HA 4.790 4.790 4.819 -0.029 RESID 42 (N): H 7.370 7.370 8.441 -1.071 RESID 43 (T): N 117.900 117.900 115.419 2.481 RESID 43 (T): HA 4.052 4.052 4.536 -0.484 RESID 43 (T): H 7.271 7.271 7.972 -0.701 RESID 44 (A): HA 4.303 4.303 4.260 0.043 RESID 44 (A): H 8.500 8.500 7.736 0.764 RESID 45 (D): N 117.770 117.770 120.578 -2.808 RESID 45 (D): HA 4.877 4.877 4.440 0.437 RESID 45 (D): H 7.403 7.403 7.921 -0.518 RESID 46 (E): N 118.810 118.810 121.135 -2.325 RESID 46 (E): HA 4.068 4.068 3.861 0.207 RESID 46 (E): H 7.704 7.704 8.247 -0.543 RESID 47 (I): HA 3.890 3.890 3.866 0.024 RESID 47 (I): H 8.530 8.530 7.977 0.553 RESID 48 (I): N 129.130 129.130 124.397 4.733 RESID 48 (I): HA 4.322 4.322 4.359 -0.037 RESID 48 (I): H 9.177 9.177 8.683 0.494 RESID 49 (K): N 115.080 115.080 118.626 -3.546 RESID 49 (K): HA 5.314 5.314 4.601 0.713 RESID 49 (K): H 7.964 7.964 7.932 0.032 RESID 50 (L): N 122.010 122.010 121.398 0.612 RESID 50 (L): HA 5.213 5.213 4.785 0.428 RESID 50 (L): H 9.012 9.012 8.461 0.551 RESID 51 (R): N 127.740 127.740 126.456 1.284 RESID 51 (R): HA 5.211 5.211 4.828 0.383 RESID 51 (R): H 9.503 9.503 8.696 0.807 RESID 52 (L): N 124.920 124.920 124.630 0.290 RESID 52 (L): HA 5.173 5.173 5.311 -0.138 RESID 52 (L): H 8.658 8.658 8.536 0.122 RESID 53 (D): N 124.020 124.020 125.575 -1.555 RESID 53 (D): HA 5.448 5.448 4.951 0.497 RESID 53 (D): H 8.773 8.773 9.081 -0.308 RESID 54 (K): N 126.280 126.280 126.014 0.266 RESID 54 (K): HA 3.793 3.793 3.563 0.230 RESID 54 (K): H 8.762 8.762 8.588 0.174 RESID 55 (V): N 128.630 128.630 128.094 0.536 RESID 55 (V): HA 3.900 3.900 3.927 -0.027 RESID 55 (V): H 8.630 8.630 8.104 0.526 N HA C CA CB H RESID 3 (Q): -3.982 -0.168 ----- ----- ----- -0.152 RESID 4 (N): -3.594 -0.095 ----- ----- ----- 0.493 RESID 5 (D): 0.515 -0.060 ----- ----- ----- 0.081 RESID 6 (F): 2.966 0.608 ----- ----- ----- 0.328 RESID 7 (V): 0.969 0.132 ----- ----- ----- 0.350 RESID 8 (D): 1.009 0.165 ----- ----- ----- -0.324 RESID 9 (S): 2.198 0.314 ----- ----- ----- 0.404 RESID 10 (Y): 0.909 0.080 ----- ----- ----- 0.634 RESID 11 (D): -0.534 0.291 ----- ----- ----- -0.340 RESID 12 (V): -4.731 0.443 ----- ----- ----- 0.233 RESID 13 (T): -0.137 0.436 ----- ----- ----- 0.046 RESID 14 (M): -2.815 0.111 ----- ----- ----- 0.016 RESID 15 (L): 2.264 -0.447 ----- ----- ----- 0.152 RESID 16 (L): 6.219 0.191 ----- ----- ----- -0.023 RESID 17 (Q): 0.244 0.582 ----- ----- ----- 0.442 RESID 18 (D): 0.895 -0.019 ----- ----- ----- -0.178 RESID 19 (D): -4.750 0.033 ----- ----- ----- 0.039 RESID 20 (D): 0.502 0.214 ----- ----- ----- 0.330 RESID 21 (G): 0.723 ----- ----- ----- ----- 0.196 RESID 22 (K): 1.394 0.099 ----- ----- ----- 0.268 RESID 23 (Q): -1.838 0.781 ----- ----- ----- -0.317 RESID 24 (Y): 0.223 -0.096 ----- ----- ----- 0.246 RESID 25 (Y): -2.625 0.481 ----- ----- ----- -0.297 RESID 26 (E): -2.308 -0.165 ----- ----- ----- 0.011 RESID 27 (Y): 1.369 0.984 ----- ----- ----- -0.044 RESID 28 (H): -3.297 -0.151 ----- ----- ----- 0.543 RESID 29 (K): -0.177 0.475 ----- ----- ----- 0.360 RESID 30 (G): 6.217 ----- ----- ----- ----- 0.718 RESID 31 (L): 6.828 -0.205 ----- ----- ----- 1.056 RESID 32 (S): 3.456 0.006 ----- ----- ----- 0.607 RESID 33 (L): 0.866 0.104 ----- ----- ----- 0.827 RESID 34 (S): -1.051 0.018 ----- ----- ----- 0.378 RESID 35 (D): -0.610 -0.068 ----- ----- ----- 0.468 RESID 36 (F): 0.406 -0.018 ----- ----- ----- -0.065 RESID 37 (E): 1.675 -0.403 ----- ----- ----- 0.149 RESID 38 (V): -0.423 -0.094 ----- ----- ----- 0.092 RESID 39 (L): -0.529 -0.035 ----- ----- ----- -0.576 RESID 40 (Y): 1.061 -0.757 ----- ----- ----- 0.091 RESID 41 (G): -0.863 ----- ----- ----- ----- 0.284 RESID 42 (N): -1.164 -0.029 ----- ----- ----- -1.071 RESID 43 (T): 2.481 -0.484 ----- ----- ----- -0.701 RESID 44 (A): ----- 0.043 ----- ----- ----- 0.764 RESID 45 (D): -2.808 0.437 ----- ----- ----- -0.518 RESID 46 (E): -2.325 0.207 ----- ----- ----- -0.543 RESID 47 (I): ----- 0.024 ----- ----- ----- 0.553 RESID 48 (I): 4.733 -0.037 ----- ----- ----- 0.494 RESID 49 (K): -3.546 0.713 ----- ----- ----- 0.032 RESID 50 (L): 0.612 0.428 ----- ----- ----- 0.551 RESID 51 (R): 1.284 0.383 ----- ----- ----- 0.807 RESID 52 (L): 0.290 -0.138 ----- ----- ----- 0.122 RESID 53 (D): -1.555 0.497 ----- ----- ----- -0.308 RESID 54 (K): 0.266 0.230 ----- ----- ----- 0.174 RESID 55 (V): 0.536 -0.027 ----- ----- ----- 0.526 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 52 Average Difference: -0.146 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 57 Average Difference: -0.112 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 54 Average Difference: -0.165 +/- 0.423 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 120.395 2.505 RESID 2 (V): HA 4.163 4.163 4.093 0.070 RESID 2 (V): H 8.565 8.565 8.454 0.111 RESID 3 (Q): N 123.880 123.880 121.542 2.338 RESID 3 (Q): HA 4.320 4.320 4.159 0.161 RESID 3 (Q): H 8.473 8.473 7.870 0.603 RESID 4 (N): N 119.910 119.910 122.979 -3.069 RESID 4 (N): HA 4.650 4.650 4.529 0.121 RESID 4 (N): H 8.381 8.381 8.379 0.002 RESID 5 (D): N 119.700 119.700 118.924 0.776 RESID 5 (D): HA 4.568 4.568 4.353 0.215 RESID 5 (D): H 8.238 8.238 8.353 -0.115 RESID 6 (F): N 119.540 119.540 118.210 1.330 RESID 6 (F): HA 4.663 4.663 4.795 -0.132 RESID 6 (F): H 8.025 8.025 7.858 0.167 RESID 7 (V): N 120.550 120.550 122.464 -1.914 RESID 7 (V): HA 4.158 4.158 3.891 0.267 RESID 7 (V): H 7.985 7.985 8.056 -0.071 RESID 8 (D): N 123.470 123.470 126.516 -3.046 RESID 8 (D): HA 4.623 4.623 4.952 -0.329 RESID 8 (D): H 8.205 8.205 8.563 -0.358 RESID 9 (S): N 116.500 116.500 112.035 4.465 RESID 9 (S): HA 4.785 4.785 4.809 -0.024 RESID 9 (S): H 8.337 8.337 7.681 0.656 RESID 10 (Y): N 120.450 120.450 120.021 0.429 RESID 10 (Y): HA 5.053 5.053 4.421 0.632 RESID 10 (Y): H 9.584 9.584 8.301 1.283 RESID 11 (D): N 121.160 121.160 123.326 -2.166 RESID 11 (D): HA 5.533 5.533 4.832 0.701 RESID 11 (D): H 8.970 8.970 9.172 -0.202 RESID 12 (V): N 123.530 123.530 128.086 -4.556 RESID 12 (V): HA 5.293 5.293 4.511 0.782 RESID 12 (V): H 9.182 9.182 9.065 0.117 RESID 13 (T): N 124.760 124.760 125.649 -0.889 RESID 13 (T): HA 5.139 5.139 4.555 0.584 RESID 13 (T): H 9.172 9.172 9.027 0.145 RESID 14 (M): N 124.600 124.600 128.029 -3.429 RESID 14 (M): HA 5.216 5.216 5.026 0.190 RESID 14 (M): H 9.172 9.172 9.234 -0.062 RESID 15 (L): N 125.470 125.470 122.817 2.653 RESID 15 (L): HA 4.441 4.441 4.922 -0.481 RESID 15 (L): H 8.934 8.934 8.884 0.050 RESID 16 (L): N 129.120 129.120 123.320 5.800 RESID 16 (L): HA 5.185 5.185 5.080 0.105 RESID 16 (L): H 8.674 8.674 8.478 0.196 RESID 17 (Q): N 118.200 118.200 118.420 -0.220 RESID 17 (Q): HA 5.312 5.312 4.806 0.506 RESID 17 (Q): H 8.638 8.638 8.042 0.596 RESID 18 (D): N 126.700 126.700 126.841 -0.141 RESID 18 (D): HA 4.808 4.808 4.713 0.095 RESID 18 (D): H 8.877 8.877 9.166 -0.289 RESID 19 (D): N 117.840 117.840 121.972 -4.132 RESID 19 (D): HA 4.454 4.454 4.392 0.062 RESID 19 (D): H 8.775 8.775 8.709 0.066 RESID 20 (D): N 118.400 118.400 119.863 -1.463 RESID 20 (D): HA 4.841 4.841 4.551 0.290 RESID 20 (D): H 8.261 8.261 8.388 -0.127 RESID 21 (G): N 108.270 108.270 107.614 0.656 RESID 21 (G): H 8.188 8.188 8.005 0.183 RESID 22 (K): N 123.480 123.480 121.701 1.779 RESID 22 (K): HA 4.305 4.305 4.344 -0.039 RESID 22 (K): H 8.433 8.433 8.149 0.284 RESID 23 (Q): N 122.260 122.260 123.660 -1.400 RESID 23 (Q): HA 5.710 5.710 4.961 0.749 RESID 23 (Q): H 8.426 8.426 8.751 -0.325 RESID 24 (Y): N 120.420 120.420 120.263 0.157 RESID 24 (Y): HA 4.904 4.904 4.955 -0.051 RESID 24 (Y): H 8.927 8.927 8.864 0.063 RESID 25 (Y): N 118.880 118.880 121.519 -2.639 RESID 25 (Y): HA 5.384 5.384 4.906 0.478 RESID 25 (Y): H 8.654 8.654 8.868 -0.214 RESID 26 (E): N 120.270 120.270 122.671 -2.401 RESID 26 (E): HA 4.620 4.620 4.795 -0.175 RESID 26 (E): H 9.067 9.067 9.091 -0.024 RESID 27 (Y): N 123.610 123.610 123.193 0.417 RESID 27 (Y): HA 5.419 5.419 4.595 0.824 RESID 27 (Y): H 8.654 8.654 8.725 -0.070 RESID 28 (H): N 120.690 120.690 126.331 -5.641 RESID 28 (H): HA 4.858 4.858 4.897 -0.039 RESID 28 (H): H 9.114 9.114 9.238 -0.124 RESID 29 (K): N 124.700 124.700 121.704 2.996 RESID 29 (K): HA 4.961 4.961 4.992 -0.031 RESID 29 (K): H 8.871 8.871 8.230 0.641 RESID 30 (G): N 112.960 112.960 108.637 4.323 RESID 30 (G): H 8.739 8.739 8.147 0.592 RESID 31 (L): N 122.260 122.260 113.490 8.770 RESID 31 (L): HA 4.782 4.782 4.906 -0.124 RESID 31 (L): H 9.349 9.349 7.798 1.551 RESID 32 (S): N 117.760 117.760 113.430 4.330 RESID 32 (S): HA 5.053 5.053 4.923 0.130 RESID 32 (S): H 8.993 8.993 8.732 0.261 RESID 33 (L): N 122.480 122.480 122.476 0.004 RESID 33 (L): HA 4.101 4.101 4.063 0.038 RESID 33 (L): H 9.582 9.582 8.574 1.008 RESID 34 (S): N 113.790 113.790 113.148 0.642 RESID 34 (S): HA 4.210 4.210 4.223 -0.013 RESID 34 (S): H 8.324 8.324 8.236 0.088 RESID 35 (D): N 121.960 121.960 122.355 -0.395 RESID 35 (D): HA 4.443 4.443 4.561 -0.118 RESID 35 (D): H 7.938 7.938 7.639 0.299 RESID 36 (F): N 122.350 122.350 122.187 0.163 RESID 36 (F): HA 4.100 4.100 4.099 0.001 RESID 36 (F): H 8.649 8.649 8.746 -0.097 RESID 37 (E): N 120.010 120.010 118.676 1.334 RESID 37 (E): HA 3.288 3.288 3.606 -0.318 RESID 37 (E): H 8.169 8.169 8.148 0.021 RESID 38 (V): N 119.850 119.850 119.758 0.092 RESID 38 (V): HA 3.562 3.562 3.648 -0.086 RESID 38 (V): H 7.404 7.404 7.026 0.378 RESID 39 (L): N 121.490 121.490 121.743 -0.253 RESID 39 (L): HA 3.958 3.958 3.876 0.082 RESID 39 (L): H 7.593 7.593 7.728 -0.135 RESID 40 (Y): N 120.440 120.440 119.254 1.186 RESID 40 (Y): HA 3.647 3.647 4.204 -0.557 RESID 40 (Y): H 8.743 8.743 8.597 0.146 RESID 41 (G): N 105.790 105.790 105.856 -0.066 RESID 41 (G): H 7.678 7.678 7.914 -0.236 RESID 42 (N): N 116.630 116.630 117.990 -1.360 RESID 42 (N): HA 4.790 4.790 4.775 0.015 RESID 42 (N): H 7.370 7.370 8.172 -0.802 RESID 43 (T): N 117.900 117.900 113.181 4.719 RESID 43 (T): HA 4.052 4.052 4.485 -0.433 RESID 43 (T): H 7.271 7.271 8.339 -1.068 RESID 44 (A): HA 4.303 4.303 4.159 0.144 RESID 44 (A): H 8.500 8.500 8.032 0.468 RESID 45 (D): N 117.770 117.770 119.879 -2.109 RESID 45 (D): HA 4.877 4.877 4.432 0.445 RESID 45 (D): H 7.403 7.403 7.712 -0.309 RESID 46 (E): N 118.810 118.810 122.714 -3.904 RESID 46 (E): HA 4.068 4.068 3.872 0.196 RESID 46 (E): H 7.704 7.704 8.626 -0.922 RESID 47 (I): HA 3.890 3.890 3.782 0.108 RESID 47 (I): H 8.530 8.530 7.745 0.785 RESID 48 (I): N 129.130 129.130 128.105 1.025 RESID 48 (I): HA 4.322 4.322 4.354 -0.032 RESID 48 (I): H 9.177 9.177 8.716 0.461 RESID 49 (K): N 115.080 115.080 118.402 -3.322 RESID 49 (K): HA 5.314 5.314 4.616 0.698 RESID 49 (K): H 7.964 7.964 7.888 0.076 RESID 50 (L): N 122.010 122.010 120.959 1.051 RESID 50 (L): HA 5.213 5.213 4.739 0.474 RESID 50 (L): H 9.012 9.012 8.562 0.450 RESID 51 (R): N 127.740 127.740 127.654 0.086 RESID 51 (R): HA 5.211 5.211 4.714 0.497 RESID 51 (R): H 9.503 9.503 8.957 0.546 RESID 52 (L): N 124.920 124.920 126.761 -1.841 RESID 52 (L): HA 5.173 5.173 4.989 0.184 RESID 52 (L): H 8.658 8.658 8.515 0.143 RESID 53 (D): N 124.020 124.020 126.347 -2.327 RESID 53 (D): HA 5.448 5.448 4.905 0.543 RESID 53 (D): H 8.773 8.773 9.036 -0.263 RESID 54 (K): N 126.280 126.280 126.046 0.234 RESID 54 (K): HA 3.793 3.793 3.249 0.544 RESID 54 (K): H 8.762 8.762 8.396 0.366 RESID 55 (V): N 128.630 128.630 125.179 3.451 RESID 55 (V): HA 3.900 3.900 4.121 -0.221 RESID 55 (V): H 8.630 8.630 7.954 0.676 N HA C CA CB H RESID 3 (Q): 2.338 0.161 ----- ----- ----- 0.603 RESID 4 (N): -3.069 0.121 ----- ----- ----- 0.002 RESID 5 (D): 0.776 0.215 ----- ----- ----- -0.115 RESID 6 (F): 1.330 -0.132 ----- ----- ----- 0.167 RESID 7 (V): -1.914 0.267 ----- ----- ----- -0.071 RESID 8 (D): -3.046 -0.329 ----- ----- ----- -0.358 RESID 9 (S): 4.465 -0.024 ----- ----- ----- 0.656 RESID 10 (Y): 0.429 0.632 ----- ----- ----- 1.283 RESID 11 (D): -2.166 0.701 ----- ----- ----- -0.202 RESID 12 (V): -4.556 0.782 ----- ----- ----- 0.117 RESID 13 (T): -0.889 0.584 ----- ----- ----- 0.145 RESID 14 (M): -3.429 0.190 ----- ----- ----- -0.062 RESID 15 (L): 2.653 -0.481 ----- ----- ----- 0.050 RESID 16 (L): 5.800 0.105 ----- ----- ----- 0.196 RESID 17 (Q): -0.220 0.506 ----- ----- ----- 0.596 RESID 18 (D): -0.141 0.095 ----- ----- ----- -0.289 RESID 19 (D): -4.132 0.062 ----- ----- ----- 0.066 RESID 20 (D): -1.463 0.290 ----- ----- ----- -0.127 RESID 21 (G): 0.656 ----- ----- ----- ----- 0.183 RESID 22 (K): 1.779 -0.039 ----- ----- ----- 0.284 RESID 23 (Q): -1.400 0.749 ----- ----- ----- -0.325 RESID 24 (Y): 0.157 -0.051 ----- ----- ----- 0.063 RESID 25 (Y): -2.639 0.478 ----- ----- ----- -0.214 RESID 26 (E): -2.401 -0.175 ----- ----- ----- -0.024 RESID 27 (Y): 0.417 0.824 ----- ----- ----- -0.070 RESID 28 (H): -5.641 -0.039 ----- ----- ----- -0.124 RESID 29 (K): 2.996 -0.031 ----- ----- ----- 0.641 RESID 30 (G): 4.323 ----- ----- ----- ----- 0.592 RESID 31 (L): 8.770 -0.124 ----- ----- ----- 1.551 RESID 32 (S): 4.330 0.130 ----- ----- ----- 0.261 RESID 33 (L): 0.004 0.038 ----- ----- ----- 1.008 RESID 34 (S): 0.642 -0.013 ----- ----- ----- 0.088 RESID 35 (D): -0.395 -0.118 ----- ----- ----- 0.299 RESID 36 (F): 0.163 0.001 ----- ----- ----- -0.097 RESID 37 (E): 1.334 -0.318 ----- ----- ----- 0.021 RESID 38 (V): 0.092 -0.086 ----- ----- ----- 0.378 RESID 39 (L): -0.253 0.082 ----- ----- ----- -0.135 RESID 40 (Y): 1.186 -0.557 ----- ----- ----- 0.146 RESID 41 (G): -0.066 ----- ----- ----- ----- -0.236 RESID 42 (N): -1.360 0.015 ----- ----- ----- -0.802 RESID 43 (T): 4.719 -0.433 ----- ----- ----- -1.068 RESID 44 (A): ----- 0.144 ----- ----- ----- 0.468 RESID 45 (D): -2.109 0.445 ----- ----- ----- -0.309 RESID 46 (E): -3.904 0.196 ----- ----- ----- -0.922 RESID 47 (I): ----- 0.108 ----- ----- ----- 0.785 RESID 48 (I): 1.025 -0.032 ----- ----- ----- 0.461 RESID 49 (K): -3.322 0.698 ----- ----- ----- 0.076 RESID 50 (L): 1.051 0.474 ----- ----- ----- 0.450 RESID 51 (R): 0.086 0.497 ----- ----- ----- 0.546 RESID 52 (L): -1.841 0.184 ----- ----- ----- 0.143 RESID 53 (D): -2.327 0.543 ----- ----- ----- -0.263 RESID 54 (K): 0.234 0.544 ----- ----- ----- 0.366 RESID 55 (V): 3.451 -0.221 ----- ----- ----- 0.676 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 52 Average Difference: -0.097 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 57 Average Difference: -0.148 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 54 Average Difference: -0.142 +/- 0.475 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 120.888 2.012 RESID 2 (V): HA 4.163 4.163 3.748 0.415 RESID 2 (V): H 8.565 8.565 8.460 0.105 RESID 3 (Q): N 123.880 123.880 116.642 7.238 RESID 3 (Q): HA 4.320 4.320 4.246 0.074 RESID 3 (Q): H 8.473 8.473 8.519 -0.046 RESID 4 (N): N 119.910 119.910 118.641 1.269 RESID 4 (N): HA 4.650 4.650 4.741 -0.091 RESID 4 (N): H 8.381 8.381 8.156 0.225 RESID 5 (D): N 119.700 119.700 118.539 1.161 RESID 5 (D): HA 4.568 4.568 4.433 0.135 RESID 5 (D): H 8.238 8.238 7.715 0.523 RESID 6 (F): N 119.540 119.540 114.134 5.406 RESID 6 (F): HA 4.663 4.663 4.150 0.513 RESID 6 (F): H 8.025 8.025 7.841 0.184 RESID 7 (V): N 120.550 120.550 120.386 0.164 RESID 7 (V): HA 4.158 4.158 3.824 0.334 RESID 7 (V): H 7.985 7.985 7.638 0.347 RESID 8 (D): N 123.470 123.470 126.415 -2.945 RESID 8 (D): HA 4.623 4.623 4.881 -0.258 RESID 8 (D): H 8.205 8.205 8.214 -0.009 RESID 9 (S): N 116.500 116.500 113.314 3.186 RESID 9 (S): HA 4.785 4.785 4.633 0.152 RESID 9 (S): H 8.337 8.337 7.949 0.388 RESID 10 (Y): N 120.450 120.450 119.971 0.479 RESID 10 (Y): HA 5.053 5.053 4.411 0.642 RESID 10 (Y): H 9.584 9.584 8.250 1.334 RESID 11 (D): N 121.160 121.160 123.773 -2.613 RESID 11 (D): HA 5.533 5.533 4.797 0.736 RESID 11 (D): H 8.970 8.970 8.646 0.324 RESID 12 (V): N 123.530 123.530 127.956 -4.426 RESID 12 (V): HA 5.293 5.293 4.665 0.628 RESID 12 (V): H 9.182 9.182 8.971 0.211 RESID 13 (T): N 124.760 124.760 124.398 0.362 RESID 13 (T): HA 5.139 5.139 4.831 0.308 RESID 13 (T): H 9.172 9.172 9.083 0.089 RESID 14 (M): N 124.600 124.600 127.126 -2.526 RESID 14 (M): HA 5.216 5.216 5.279 -0.063 RESID 14 (M): H 9.172 9.172 9.163 0.009 RESID 15 (L): N 125.470 125.470 122.083 3.387 RESID 15 (L): HA 4.441 4.441 4.926 -0.485 RESID 15 (L): H 8.934 8.934 8.852 0.082 RESID 16 (L): N 129.120 129.120 122.608 6.512 RESID 16 (L): HA 5.185 5.185 4.626 0.559 RESID 16 (L): H 8.674 8.674 8.364 0.310 RESID 17 (Q): N 118.200 118.200 118.049 0.151 RESID 17 (Q): HA 5.312 5.312 4.710 0.602 RESID 17 (Q): H 8.638 8.638 8.620 0.018 RESID 18 (D): N 126.700 126.700 125.649 1.051 RESID 18 (D): HA 4.808 4.808 4.804 0.004 RESID 18 (D): H 8.877 8.877 8.993 -0.116 RESID 19 (D): N 117.840 117.840 122.169 -4.329 RESID 19 (D): HA 4.454 4.454 4.444 0.010 RESID 19 (D): H 8.775 8.775 8.737 0.038 RESID 20 (D): N 118.400 118.400 118.156 0.244 RESID 20 (D): HA 4.841 4.841 4.606 0.235 RESID 20 (D): H 8.261 8.261 8.366 -0.105 RESID 21 (G): N 108.270 108.270 106.673 1.597 RESID 21 (G): H 8.188 8.188 8.016 0.172 RESID 22 (K): N 123.480 123.480 121.502 1.978 RESID 22 (K): HA 4.305 4.305 4.313 -0.008 RESID 22 (K): H 8.433 8.433 8.087 0.346 RESID 23 (Q): N 122.260 122.260 123.544 -1.284 RESID 23 (Q): HA 5.710 5.710 4.952 0.758 RESID 23 (Q): H 8.426 8.426 8.672 -0.246 RESID 24 (Y): N 120.420 120.420 120.091 0.329 RESID 24 (Y): HA 4.904 4.904 4.959 -0.055 RESID 24 (Y): H 8.927 8.927 8.718 0.209 RESID 25 (Y): N 118.880 118.880 121.248 -2.368 RESID 25 (Y): HA 5.384 5.384 4.785 0.599 RESID 25 (Y): H 8.654 8.654 8.850 -0.196 RESID 26 (E): N 120.270 120.270 121.894 -1.624 RESID 26 (E): HA 4.620 4.620 4.736 -0.116 RESID 26 (E): H 9.067 9.067 9.018 0.049 RESID 27 (Y): N 123.610 123.610 122.094 1.516 RESID 27 (Y): HA 5.419 5.419 4.720 0.699 RESID 27 (Y): H 8.654 8.654 8.283 0.371 RESID 28 (H): N 120.690 120.690 125.111 -4.421 RESID 28 (H): HA 4.858 4.858 4.903 -0.045 RESID 28 (H): H 9.114 9.114 9.320 -0.206 RESID 29 (K): N 124.700 124.700 122.840 1.860 RESID 29 (K): HA 4.961 4.961 4.900 0.061 RESID 29 (K): H 8.871 8.871 8.503 0.368 RESID 30 (G): N 112.960 112.960 109.012 3.948 RESID 30 (G): H 8.739 8.739 8.230 0.509 RESID 31 (L): N 122.260 122.260 113.840 8.420 RESID 31 (L): HA 4.782 4.782 4.944 -0.162 RESID 31 (L): H 9.349 9.349 7.826 1.523 RESID 32 (S): N 117.760 117.760 112.635 5.125 RESID 32 (S): HA 5.053 5.053 4.840 0.213 RESID 32 (S): H 8.993 8.993 8.417 0.576 RESID 33 (L): N 122.480 122.480 122.607 -0.127 RESID 33 (L): HA 4.101 4.101 4.261 -0.160 RESID 33 (L): H 9.582 9.582 8.603 0.979 RESID 34 (S): N 113.790 113.790 114.939 -1.149 RESID 34 (S): HA 4.210 4.210 4.155 0.055 RESID 34 (S): H 8.324 8.324 8.065 0.259 RESID 35 (D): N 121.960 121.960 122.584 -0.624 RESID 35 (D): HA 4.443 4.443 4.504 -0.061 RESID 35 (D): H 7.938 7.938 7.508 0.429 RESID 36 (F): N 122.350 122.350 122.155 0.195 RESID 36 (F): HA 4.100 4.100 4.154 -0.054 RESID 36 (F): H 8.649 8.649 8.537 0.112 RESID 37 (E): N 120.010 120.010 118.749 1.261 RESID 37 (E): HA 3.288 3.288 3.617 -0.329 RESID 37 (E): H 8.169 8.169 8.355 -0.186 RESID 38 (V): N 119.850 119.850 120.161 -0.311 RESID 38 (V): HA 3.562 3.562 3.609 -0.047 RESID 38 (V): H 7.404 7.404 7.258 0.146 RESID 39 (L): N 121.490 121.490 121.508 -0.018 RESID 39 (L): HA 3.958 3.958 3.878 0.080 RESID 39 (L): H 7.593 7.593 7.959 -0.366 RESID 40 (Y): N 120.440 120.440 119.560 0.880 RESID 40 (Y): HA 3.647 3.647 4.160 -0.513 RESID 40 (Y): H 8.743 8.743 8.812 -0.069 RESID 41 (G): N 105.790 105.790 106.012 -0.222 RESID 41 (G): H 7.678 7.678 8.238 -0.560 RESID 42 (N): N 116.630 116.630 119.263 -2.633 RESID 42 (N): HA 4.790 4.790 4.617 0.173 RESID 42 (N): H 7.370 7.370 8.335 -0.965 RESID 43 (T): N 117.900 117.900 115.565 2.335 RESID 43 (T): HA 4.052 4.052 4.095 -0.043 RESID 43 (T): H 7.271 7.271 7.711 -0.440 RESID 44 (A): HA 4.303 4.303 3.751 0.552 RESID 44 (A): H 8.500 8.500 7.658 0.842 RESID 45 (D): N 117.770 117.770 117.615 0.155 RESID 45 (D): HA 4.877 4.877 4.701 0.176 RESID 45 (D): H 7.403 7.403 7.813 -0.410 RESID 46 (E): N 118.810 118.810 121.860 -3.050 RESID 46 (E): HA 4.068 4.068 4.282 -0.214 RESID 46 (E): H 7.704 7.704 8.510 -0.806 RESID 47 (I): HA 3.890 3.890 3.714 0.176 RESID 47 (I): H 8.530 8.530 8.340 0.190 RESID 48 (I): N 129.130 129.130 125.579 3.551 RESID 48 (I): HA 4.322 4.322 4.219 0.103 RESID 48 (I): H 9.177 9.177 8.459 0.718 RESID 49 (K): N 115.080 115.080 118.338 -3.258 RESID 49 (K): HA 5.314 5.314 4.563 0.751 RESID 49 (K): H 7.964 7.964 7.714 0.250 RESID 50 (L): N 122.010 122.010 122.514 -0.504 RESID 50 (L): HA 5.213 5.213 4.801 0.412 RESID 50 (L): H 9.012 9.012 8.524 0.488 RESID 51 (R): N 127.740 127.740 127.999 -0.259 RESID 51 (R): HA 5.211 5.211 4.826 0.385 RESID 51 (R): H 9.503 9.503 8.943 0.560 RESID 52 (L): N 124.920 124.920 124.953 -0.033 RESID 52 (L): HA 5.173 5.173 5.551 -0.378 RESID 52 (L): H 8.658 8.658 8.511 0.147 RESID 53 (D): N 124.020 124.020 122.673 1.347 RESID 53 (D): HA 5.448 5.448 5.127 0.321 RESID 53 (D): H 8.773 8.773 8.865 -0.092 RESID 54 (K): N 126.280 126.280 119.592 6.688 RESID 54 (K): HA 3.793 3.793 3.214 0.579 RESID 54 (K): H 8.762 8.762 8.429 0.333 RESID 55 (V): N 128.630 128.630 118.541 10.089 RESID 55 (V): HA 3.900 3.900 4.130 -0.230 RESID 55 (V): H 8.630 8.630 8.089 0.541 N HA C CA CB H RESID 3 (Q): 7.238 0.074 ----- ----- ----- -0.046 RESID 4 (N): 1.269 -0.091 ----- ----- ----- 0.225 RESID 5 (D): 1.161 0.135 ----- ----- ----- 0.523 RESID 6 (F): 5.406 0.513 ----- ----- ----- 0.184 RESID 7 (V): 0.164 0.334 ----- ----- ----- 0.347 RESID 8 (D): -2.945 -0.258 ----- ----- ----- -0.009 RESID 9 (S): 3.186 0.152 ----- ----- ----- 0.388 RESID 10 (Y): 0.479 0.642 ----- ----- ----- 1.334 RESID 11 (D): -2.613 0.736 ----- ----- ----- 0.324 RESID 12 (V): -4.426 0.628 ----- ----- ----- 0.211 RESID 13 (T): 0.362 0.308 ----- ----- ----- 0.089 RESID 14 (M): -2.526 -0.063 ----- ----- ----- 0.009 RESID 15 (L): 3.387 -0.485 ----- ----- ----- 0.082 RESID 16 (L): 6.512 0.559 ----- ----- ----- 0.310 RESID 17 (Q): 0.151 0.602 ----- ----- ----- 0.018 RESID 18 (D): 1.051 0.004 ----- ----- ----- -0.116 RESID 19 (D): -4.329 0.010 ----- ----- ----- 0.038 RESID 20 (D): 0.244 0.235 ----- ----- ----- -0.105 RESID 21 (G): 1.597 ----- ----- ----- ----- 0.172 RESID 22 (K): 1.978 -0.008 ----- ----- ----- 0.346 RESID 23 (Q): -1.284 0.758 ----- ----- ----- -0.246 RESID 24 (Y): 0.329 -0.055 ----- ----- ----- 0.209 RESID 25 (Y): -2.368 0.599 ----- ----- ----- -0.196 RESID 26 (E): -1.624 -0.116 ----- ----- ----- 0.049 RESID 27 (Y): 1.516 0.699 ----- ----- ----- 0.371 RESID 28 (H): -4.421 -0.045 ----- ----- ----- -0.206 RESID 29 (K): 1.860 0.061 ----- ----- ----- 0.368 RESID 30 (G): 3.948 ----- ----- ----- ----- 0.509 RESID 31 (L): 8.420 -0.162 ----- ----- ----- 1.523 RESID 32 (S): 5.125 0.213 ----- ----- ----- 0.576 RESID 33 (L): -0.127 -0.160 ----- ----- ----- 0.979 RESID 34 (S): -1.149 0.055 ----- ----- ----- 0.259 RESID 35 (D): -0.624 -0.061 ----- ----- ----- 0.429 RESID 36 (F): 0.195 -0.054 ----- ----- ----- 0.112 RESID 37 (E): 1.261 -0.329 ----- ----- ----- -0.186 RESID 38 (V): -0.311 -0.047 ----- ----- ----- 0.146 RESID 39 (L): -0.018 0.080 ----- ----- ----- -0.366 RESID 40 (Y): 0.880 -0.513 ----- ----- ----- -0.069 RESID 41 (G): -0.222 ----- ----- ----- ----- -0.560 RESID 42 (N): -2.633 0.173 ----- ----- ----- -0.965 RESID 43 (T): 2.335 -0.043 ----- ----- ----- -0.440 RESID 44 (A): ----- 0.552 ----- ----- ----- 0.842 RESID 45 (D): 0.155 0.176 ----- ----- ----- -0.410 RESID 46 (E): -3.050 -0.214 ----- ----- ----- -0.806 RESID 47 (I): ----- 0.176 ----- ----- ----- 0.190 RESID 48 (I): 3.551 0.103 ----- ----- ----- 0.718 RESID 49 (K): -3.258 0.751 ----- ----- ----- 0.250 RESID 50 (L): -0.504 0.412 ----- ----- ----- 0.488 RESID 51 (R): -0.259 0.385 ----- ----- ----- 0.560 RESID 52 (L): -0.033 -0.378 ----- ----- ----- 0.147 RESID 53 (D): 1.347 0.321 ----- ----- ----- -0.092 RESID 54 (K): 6.688 0.579 ----- ----- ----- 0.333 RESID 55 (V): 10.089 -0.230 ----- ----- ----- 0.541 DATA CS_STAT_INFO N RMS: 3.302 ppm Count: 52 Average Difference: -0.869 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 57 Average Difference: -0.160 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 54 Average Difference: -0.176 +/- 0.446 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 119.590 3.310 RESID 2 (V): HA 4.163 4.163 3.837 0.326 RESID 2 (V): H 8.565 8.565 8.607 -0.042 RESID 3 (Q): N 123.880 123.880 116.395 7.485 RESID 3 (Q): HA 4.320 4.320 4.363 -0.043 RESID 3 (Q): H 8.473 8.473 7.812 0.661 RESID 4 (N): N 119.910 119.910 118.939 0.971 RESID 4 (N): HA 4.650 4.650 4.627 0.023 RESID 4 (N): H 8.381 8.381 7.956 0.425 RESID 5 (D): N 119.700 119.700 120.183 -0.483 RESID 5 (D): HA 4.568 4.568 4.645 -0.077 RESID 5 (D): H 8.238 8.238 7.541 0.697 RESID 6 (F): N 119.540 119.540 115.455 4.085 RESID 6 (F): HA 4.663 4.663 4.086 0.577 RESID 6 (F): H 8.025 8.025 7.790 0.235 RESID 7 (V): N 120.550 120.550 120.109 0.441 RESID 7 (V): HA 4.158 4.158 3.896 0.262 RESID 7 (V): H 7.985 7.985 7.946 0.039 RESID 8 (D): N 123.470 123.470 127.920 -4.450 RESID 8 (D): HA 4.623 4.623 4.778 -0.155 RESID 8 (D): H 8.205 8.205 8.169 0.036 RESID 9 (S): N 116.500 116.500 114.393 2.107 RESID 9 (S): HA 4.785 4.785 4.587 0.198 RESID 9 (S): H 8.337 8.337 7.756 0.581 RESID 10 (Y): N 120.450 120.450 120.177 0.273 RESID 10 (Y): HA 5.053 5.053 4.368 0.685 RESID 10 (Y): H 9.584 9.584 8.522 1.062 RESID 11 (D): N 121.160 121.160 121.985 -0.825 RESID 11 (D): HA 5.533 5.533 4.846 0.687 RESID 11 (D): H 8.970 8.970 8.641 0.329 RESID 12 (V): N 123.530 123.530 127.807 -4.277 RESID 12 (V): HA 5.293 5.293 4.655 0.638 RESID 12 (V): H 9.182 9.182 8.783 0.399 RESID 13 (T): N 124.760 124.760 124.046 0.714 RESID 13 (T): HA 5.139 5.139 4.465 0.674 RESID 13 (T): H 9.172 9.172 9.027 0.145 RESID 14 (M): N 124.600 124.600 127.063 -2.463 RESID 14 (M): HA 5.216 5.216 5.169 0.047 RESID 14 (M): H 9.172 9.172 9.048 0.124 RESID 15 (L): N 125.470 125.470 122.373 3.097 RESID 15 (L): HA 4.441 4.441 5.346 -0.905 RESID 15 (L): H 8.934 8.934 8.881 0.053 RESID 16 (L): N 129.120 129.120 120.826 8.294 RESID 16 (L): HA 5.185 5.185 5.050 0.135 RESID 16 (L): H 8.674 8.674 8.659 0.015 RESID 17 (Q): N 118.200 118.200 118.679 -0.479 RESID 17 (Q): HA 5.312 5.312 4.940 0.372 RESID 17 (Q): H 8.638 8.638 8.165 0.472 RESID 18 (D): N 126.700 126.700 126.164 0.536 RESID 18 (D): HA 4.808 4.808 4.712 0.096 RESID 18 (D): H 8.877 8.877 9.060 -0.183 RESID 19 (D): N 117.840 117.840 122.012 -4.172 RESID 19 (D): HA 4.454 4.454 4.427 0.027 RESID 19 (D): H 8.775 8.775 8.754 0.021 RESID 20 (D): N 118.400 118.400 118.584 -0.184 RESID 20 (D): HA 4.841 4.841 4.683 0.158 RESID 20 (D): H 8.261 8.261 8.380 -0.119 RESID 21 (G): N 108.270 108.270 106.819 1.451 RESID 21 (G): H 8.188 8.188 7.877 0.311 RESID 22 (K): N 123.480 123.480 121.577 1.903 RESID 22 (K): HA 4.305 4.305 4.371 -0.066 RESID 22 (K): H 8.433 8.433 8.078 0.355 RESID 23 (Q): N 122.260 122.260 124.005 -1.745 RESID 23 (Q): HA 5.710 5.710 5.106 0.604 RESID 23 (Q): H 8.426 8.426 8.694 -0.268 RESID 24 (Y): N 120.420 120.420 122.702 -2.282 RESID 24 (Y): HA 4.904 4.904 4.962 -0.058 RESID 24 (Y): H 8.927 8.927 8.906 0.021 RESID 25 (Y): N 118.880 118.880 125.028 -6.148 RESID 25 (Y): HA 5.384 5.384 5.167 0.217 RESID 25 (Y): H 8.654 8.654 8.730 -0.076 RESID 26 (E): N 120.270 120.270 126.870 -6.600 RESID 26 (E): HA 4.620 4.620 4.615 0.005 RESID 26 (E): H 9.067 9.067 8.794 0.273 RESID 27 (Y): N 123.610 123.610 121.926 1.684 RESID 27 (Y): HA 5.419 5.419 4.361 1.058 RESID 27 (Y): H 8.654 8.654 8.480 0.174 RESID 28 (H): N 120.690 120.690 123.459 -2.769 RESID 28 (H): HA 4.858 4.858 4.889 -0.031 RESID 28 (H): H 9.114 9.114 8.347 0.767 RESID 29 (K): N 124.700 124.700 120.920 3.780 RESID 29 (K): HA 4.961 4.961 5.018 -0.057 RESID 29 (K): H 8.871 8.871 8.030 0.841 RESID 30 (G): N 112.960 112.960 108.626 4.334 RESID 30 (G): H 8.739 8.739 8.157 0.582 RESID 31 (L): N 122.260 122.260 113.461 8.799 RESID 31 (L): HA 4.782 4.782 4.923 -0.141 RESID 31 (L): H 9.349 9.349 7.594 1.755 RESID 32 (S): N 117.760 117.760 112.708 5.052 RESID 32 (S): HA 5.053 5.053 4.680 0.373 RESID 32 (S): H 8.993 8.993 8.025 0.968 RESID 33 (L): N 122.480 122.480 121.931 0.549 RESID 33 (L): HA 4.101 4.101 4.266 -0.165 RESID 33 (L): H 9.582 9.582 8.551 1.031 RESID 34 (S): N 113.790 113.790 113.951 -0.161 RESID 34 (S): HA 4.210 4.210 4.193 0.017 RESID 34 (S): H 8.324 8.324 8.233 0.091 RESID 35 (D): N 121.960 121.960 123.187 -1.227 RESID 35 (D): HA 4.443 4.443 4.557 -0.114 RESID 35 (D): H 7.938 7.938 7.733 0.205 RESID 36 (F): N 122.350 122.350 121.766 0.584 RESID 36 (F): HA 4.100 4.100 4.143 -0.043 RESID 36 (F): H 8.649 8.649 8.462 0.187 RESID 37 (E): N 120.010 120.010 118.963 1.047 RESID 37 (E): HA 3.288 3.288 3.781 -0.493 RESID 37 (E): H 8.169 8.169 8.354 -0.185 RESID 38 (V): N 119.850 119.850 119.927 -0.077 RESID 38 (V): HA 3.562 3.562 3.669 -0.107 RESID 38 (V): H 7.404 7.404 7.251 0.153 RESID 39 (L): N 121.490 121.490 122.233 -0.743 RESID 39 (L): HA 3.958 3.958 3.931 0.027 RESID 39 (L): H 7.593 7.593 7.796 -0.203 RESID 40 (Y): N 120.440 120.440 119.147 1.293 RESID 40 (Y): HA 3.647 3.647 4.169 -0.522 RESID 40 (Y): H 8.743 8.743 8.611 0.132 RESID 41 (G): N 105.790 105.790 105.892 -0.102 RESID 41 (G): H 7.678 7.678 7.869 -0.191 RESID 42 (N): N 116.630 116.630 117.382 -0.752 RESID 42 (N): HA 4.790 4.790 4.836 -0.046 RESID 42 (N): H 7.370 7.370 8.386 -1.016 RESID 43 (T): N 117.900 117.900 114.981 2.919 RESID 43 (T): HA 4.052 4.052 4.456 -0.404 RESID 43 (T): H 7.271 7.271 8.009 -0.738 RESID 44 (A): HA 4.303 4.303 4.230 0.073 RESID 44 (A): H 8.500 8.500 7.890 0.610 RESID 45 (D): N 117.770 117.770 119.685 -1.915 RESID 45 (D): HA 4.877 4.877 4.434 0.443 RESID 45 (D): H 7.403 7.403 7.868 -0.465 RESID 46 (E): N 118.810 118.810 121.428 -2.618 RESID 46 (E): HA 4.068 4.068 3.933 0.135 RESID 46 (E): H 7.704 7.704 8.589 -0.885 RESID 47 (I): HA 3.890 3.890 3.858 0.032 RESID 47 (I): H 8.530 8.530 8.027 0.503 RESID 48 (I): N 129.130 129.130 128.165 0.965 RESID 48 (I): HA 4.322 4.322 4.451 -0.129 RESID 48 (I): H 9.177 9.177 8.255 0.922 RESID 49 (K): N 115.080 115.080 120.045 -4.965 RESID 49 (K): HA 5.314 5.314 4.629 0.685 RESID 49 (K): H 7.964 7.964 8.104 -0.140 RESID 50 (L): N 122.010 122.010 121.015 0.995 RESID 50 (L): HA 5.213 5.213 5.345 -0.132 RESID 50 (L): H 9.012 9.012 8.515 0.497 RESID 51 (R): N 127.740 127.740 123.490 4.250 RESID 51 (R): HA 5.211 5.211 4.696 0.515 RESID 51 (R): H 9.503 9.503 8.960 0.543 RESID 52 (L): N 124.920 124.920 126.858 -1.938 RESID 52 (L): HA 5.173 5.173 5.433 -0.260 RESID 52 (L): H 8.658 8.658 8.552 0.106 RESID 53 (D): N 124.020 124.020 126.031 -2.011 RESID 53 (D): HA 5.448 5.448 5.034 0.414 RESID 53 (D): H 8.773 8.773 8.759 0.014 RESID 54 (K): N 126.280 126.280 122.310 3.970 RESID 54 (K): HA 3.793 3.793 3.235 0.558 RESID 54 (K): H 8.762 8.762 8.314 0.448 RESID 55 (V): N 128.630 128.630 118.307 10.323 RESID 55 (V): HA 3.900 3.900 4.304 -0.404 RESID 55 (V): H 8.630 8.630 7.809 0.821 N HA C CA CB H RESID 3 (Q): 7.485 -0.043 ----- ----- ----- 0.661 RESID 4 (N): 0.971 0.023 ----- ----- ----- 0.425 RESID 5 (D): -0.483 -0.077 ----- ----- ----- 0.697 RESID 6 (F): 4.085 0.577 ----- ----- ----- 0.235 RESID 7 (V): 0.441 0.262 ----- ----- ----- 0.039 RESID 8 (D): -4.450 -0.155 ----- ----- ----- 0.036 RESID 9 (S): 2.107 0.198 ----- ----- ----- 0.581 RESID 10 (Y): 0.273 0.685 ----- ----- ----- 1.062 RESID 11 (D): -0.825 0.687 ----- ----- ----- 0.329 RESID 12 (V): -4.277 0.638 ----- ----- ----- 0.399 RESID 13 (T): 0.714 0.674 ----- ----- ----- 0.145 RESID 14 (M): -2.463 0.047 ----- ----- ----- 0.124 RESID 15 (L): 3.097 -0.905 ----- ----- ----- 0.053 RESID 16 (L): 8.294 0.135 ----- ----- ----- 0.015 RESID 17 (Q): -0.479 0.372 ----- ----- ----- 0.472 RESID 18 (D): 0.536 0.096 ----- ----- ----- -0.183 RESID 19 (D): -4.172 0.027 ----- ----- ----- 0.021 RESID 20 (D): -0.184 0.158 ----- ----- ----- -0.119 RESID 21 (G): 1.451 ----- ----- ----- ----- 0.311 RESID 22 (K): 1.903 -0.066 ----- ----- ----- 0.355 RESID 23 (Q): -1.745 0.604 ----- ----- ----- -0.268 RESID 24 (Y): -2.282 -0.058 ----- ----- ----- 0.021 RESID 25 (Y): -6.148 0.217 ----- ----- ----- -0.076 RESID 26 (E): -6.600 0.005 ----- ----- ----- 0.273 RESID 27 (Y): 1.684 1.058 ----- ----- ----- 0.174 RESID 28 (H): -2.769 -0.031 ----- ----- ----- 0.767 RESID 29 (K): 3.780 -0.057 ----- ----- ----- 0.841 RESID 30 (G): 4.334 ----- ----- ----- ----- 0.582 RESID 31 (L): 8.799 -0.141 ----- ----- ----- 1.755 RESID 32 (S): 5.052 0.373 ----- ----- ----- 0.968 RESID 33 (L): 0.549 -0.165 ----- ----- ----- 1.031 RESID 34 (S): -0.161 0.017 ----- ----- ----- 0.091 RESID 35 (D): -1.227 -0.114 ----- ----- ----- 0.205 RESID 36 (F): 0.584 -0.043 ----- ----- ----- 0.187 RESID 37 (E): 1.047 -0.493 ----- ----- ----- -0.185 RESID 38 (V): -0.077 -0.107 ----- ----- ----- 0.153 RESID 39 (L): -0.743 0.027 ----- ----- ----- -0.203 RESID 40 (Y): 1.293 -0.522 ----- ----- ----- 0.132 RESID 41 (G): -0.102 ----- ----- ----- ----- -0.191 RESID 42 (N): -0.752 -0.046 ----- ----- ----- -1.016 RESID 43 (T): 2.919 -0.404 ----- ----- ----- -0.738 RESID 44 (A): ----- 0.073 ----- ----- ----- 0.610 RESID 45 (D): -1.915 0.443 ----- ----- ----- -0.465 RESID 46 (E): -2.618 0.135 ----- ----- ----- -0.885 RESID 47 (I): ----- 0.032 ----- ----- ----- 0.503 RESID 48 (I): 0.965 -0.129 ----- ----- ----- 0.922 RESID 49 (K): -4.965 0.685 ----- ----- ----- -0.140 RESID 50 (L): 0.995 -0.132 ----- ----- ----- 0.497 RESID 51 (R): 4.250 0.515 ----- ----- ----- 0.543 RESID 52 (L): -1.938 -0.260 ----- ----- ----- 0.106 RESID 53 (D): -2.011 0.414 ----- ----- ----- 0.014 RESID 54 (K): 3.970 0.558 ----- ----- ----- 0.448 RESID 55 (V): 10.323 -0.404 ----- ----- ----- 0.821 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 52 Average Difference: -0.612 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 57 Average Difference: -0.113 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 54 Average Difference: -0.243 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 123.883 -0.983 RESID 2 (V): HA 4.163 4.163 4.109 0.054 RESID 2 (V): H 8.565 8.565 8.321 0.244 RESID 3 (Q): N 123.880 123.880 124.494 -0.614 RESID 3 (Q): HA 4.320 4.320 4.202 0.118 RESID 3 (Q): H 8.473 8.473 8.492 -0.019 RESID 4 (N): N 119.910 119.910 122.716 -2.806 RESID 4 (N): HA 4.650 4.650 4.645 0.005 RESID 4 (N): H 8.381 8.381 8.629 -0.248 RESID 5 (D): N 119.700 119.700 118.851 0.849 RESID 5 (D): HA 4.568 4.568 4.537 0.031 RESID 5 (D): H 8.238 8.238 8.070 0.168 RESID 6 (F): N 119.540 119.540 115.746 3.794 RESID 6 (F): HA 4.663 4.663 4.119 0.544 RESID 6 (F): H 8.025 8.025 7.730 0.295 RESID 7 (V): N 120.550 120.550 119.724 0.826 RESID 7 (V): HA 4.158 4.158 3.853 0.305 RESID 7 (V): H 7.985 7.985 7.935 0.050 RESID 8 (D): N 123.470 123.470 127.263 -3.793 RESID 8 (D): HA 4.623 4.623 4.816 -0.193 RESID 8 (D): H 8.205 8.205 8.365 -0.160 RESID 9 (S): N 116.500 116.500 113.383 3.117 RESID 9 (S): HA 4.785 4.785 4.559 0.226 RESID 9 (S): H 8.337 8.337 7.989 0.348 RESID 10 (Y): N 120.450 120.450 120.036 0.414 RESID 10 (Y): HA 5.053 5.053 4.388 0.665 RESID 10 (Y): H 9.584 9.584 8.483 1.101 RESID 11 (D): N 121.160 121.160 120.329 0.831 RESID 11 (D): HA 5.533 5.533 4.919 0.614 RESID 11 (D): H 8.970 8.970 8.938 0.032 RESID 12 (V): N 123.530 123.530 126.914 -3.384 RESID 12 (V): HA 5.293 5.293 4.944 0.349 RESID 12 (V): H 9.182 9.182 8.909 0.273 RESID 13 (T): N 124.760 124.760 124.239 0.521 RESID 13 (T): HA 5.139 5.139 4.971 0.168 RESID 13 (T): H 9.172 9.172 9.134 0.038 RESID 14 (M): N 124.600 124.600 126.108 -1.508 RESID 14 (M): HA 5.216 5.216 5.267 -0.051 RESID 14 (M): H 9.172 9.172 9.293 -0.121 RESID 15 (L): N 125.470 125.470 114.819 10.651 RESID 15 (L): HA 4.441 4.441 5.007 -0.566 RESID 15 (L): H 8.934 8.934 8.633 0.301 RESID 16 (L): N 129.120 129.120 118.253 10.867 RESID 16 (L): HA 5.185 5.185 4.696 0.489 RESID 16 (L): H 8.674 8.674 8.462 0.212 RESID 17 (Q): N 118.200 118.200 118.584 -0.384 RESID 17 (Q): HA 5.312 5.312 4.838 0.474 RESID 17 (Q): H 8.638 8.638 8.569 0.069 RESID 18 (D): N 126.700 126.700 123.631 3.069 RESID 18 (D): HA 4.808 4.808 4.905 -0.097 RESID 18 (D): H 8.877 8.877 9.023 -0.146 RESID 19 (D): N 117.840 117.840 120.800 -2.960 RESID 19 (D): HA 4.454 4.454 4.283 0.171 RESID 19 (D): H 8.775 8.775 8.677 0.098 RESID 20 (D): N 118.400 118.400 120.441 -2.041 RESID 20 (D): HA 4.841 4.841 4.351 0.490 RESID 20 (D): H 8.261 8.261 8.775 -0.514 RESID 21 (G): N 108.270 108.270 103.426 4.844 RESID 21 (G): H 8.188 8.188 7.962 0.226 RESID 22 (K): N 123.480 123.480 123.086 0.394 RESID 22 (K): HA 4.305 4.305 4.133 0.172 RESID 22 (K): H 8.433 8.433 7.795 0.638 RESID 23 (Q): N 122.260 122.260 126.779 -4.519 RESID 23 (Q): HA 5.710 5.710 4.604 1.106 RESID 23 (Q): H 8.426 8.426 8.687 -0.261 RESID 24 (Y): N 120.420 120.420 122.778 -2.358 RESID 24 (Y): HA 4.904 4.904 4.934 -0.030 RESID 24 (Y): H 8.927 8.927 8.674 0.253 RESID 25 (Y): N 118.880 118.880 120.326 -1.446 RESID 25 (Y): HA 5.384 5.384 5.075 0.309 RESID 25 (Y): H 8.654 8.654 8.764 -0.110 RESID 26 (E): N 120.270 120.270 123.041 -2.771 RESID 26 (E): HA 4.620 4.620 4.820 -0.200 RESID 26 (E): H 9.067 9.067 9.283 -0.216 RESID 27 (Y): N 123.610 123.610 121.546 2.064 RESID 27 (Y): HA 5.419 5.419 5.241 0.178 RESID 27 (Y): H 8.654 8.654 8.217 0.437 RESID 28 (H): N 120.690 120.690 126.867 -6.177 RESID 28 (H): HA 4.858 4.858 4.791 0.067 RESID 28 (H): H 9.114 9.114 9.266 -0.152 RESID 29 (K): N 124.700 124.700 122.137 2.563 RESID 29 (K): HA 4.961 4.961 5.075 -0.114 RESID 29 (K): H 8.871 8.871 8.245 0.626 RESID 30 (G): N 112.960 112.960 108.402 4.558 RESID 30 (G): H 8.739 8.739 8.131 0.608 RESID 31 (L): N 122.260 122.260 113.367 8.893 RESID 31 (L): HA 4.782 4.782 4.908 -0.126 RESID 31 (L): H 9.349 9.349 7.711 1.638 RESID 32 (S): N 117.760 117.760 113.290 4.470 RESID 32 (S): HA 5.053 5.053 4.878 0.175 RESID 32 (S): H 8.993 8.993 8.563 0.430 RESID 33 (L): N 122.480 122.480 121.266 1.214 RESID 33 (L): HA 4.101 4.101 3.925 0.176 RESID 33 (L): H 9.582 9.582 8.541 1.041 RESID 34 (S): N 113.790 113.790 113.637 0.153 RESID 34 (S): HA 4.210 4.210 4.196 0.014 RESID 34 (S): H 8.324 8.324 8.301 0.023 RESID 35 (D): N 121.960 121.960 122.487 -0.527 RESID 35 (D): HA 4.443 4.443 4.589 -0.146 RESID 35 (D): H 7.938 7.938 7.714 0.224 RESID 36 (F): N 122.350 122.350 122.124 0.226 RESID 36 (F): HA 4.100 4.100 4.096 0.004 RESID 36 (F): H 8.649 8.649 8.605 0.044 RESID 37 (E): N 120.010 120.010 118.594 1.416 RESID 37 (E): HA 3.288 3.288 3.596 -0.308 RESID 37 (E): H 8.169 8.169 8.102 0.067 RESID 38 (V): N 119.850 119.850 119.543 0.307 RESID 38 (V): HA 3.562 3.562 3.681 -0.119 RESID 38 (V): H 7.404 7.404 7.262 0.142 RESID 39 (L): N 121.490 121.490 121.702 -0.212 RESID 39 (L): HA 3.958 3.958 3.941 0.017 RESID 39 (L): H 7.593 7.593 7.581 0.012 RESID 40 (Y): N 120.440 120.440 119.968 0.472 RESID 40 (Y): HA 3.647 3.647 4.156 -0.509 RESID 40 (Y): H 8.743 8.743 8.693 0.050 RESID 41 (G): N 105.790 105.790 105.489 0.301 RESID 41 (G): H 7.678 7.678 8.292 -0.614 RESID 42 (N): N 116.630 116.630 117.657 -1.027 RESID 42 (N): HA 4.790 4.790 4.783 0.007 RESID 42 (N): H 7.370 7.370 7.730 -0.360 RESID 43 (T): N 117.900 117.900 113.825 4.075 RESID 43 (T): HA 4.052 4.052 4.539 -0.487 RESID 43 (T): H 7.271 7.271 8.403 -1.132 RESID 44 (A): HA 4.303 4.303 4.266 0.037 RESID 44 (A): H 8.500 8.500 7.577 0.923 RESID 45 (D): N 117.770 117.770 120.087 -2.317 RESID 45 (D): HA 4.877 4.877 4.357 0.520 RESID 45 (D): H 7.403 7.403 7.747 -0.344 RESID 46 (E): N 118.810 118.810 121.371 -2.561 RESID 46 (E): HA 4.068 4.068 3.966 0.102 RESID 46 (E): H 7.704 7.704 8.720 -1.016 RESID 47 (I): HA 3.890 3.890 3.691 0.199 RESID 47 (I): H 8.530 8.530 7.662 0.868 RESID 48 (I): N 129.130 129.130 124.483 4.647 RESID 48 (I): HA 4.322 4.322 4.373 -0.051 RESID 48 (I): H 9.177 9.177 8.240 0.937 RESID 49 (K): N 115.080 115.080 118.867 -3.787 RESID 49 (K): HA 5.314 5.314 4.653 0.661 RESID 49 (K): H 7.964 7.964 7.697 0.267 RESID 50 (L): N 122.010 122.010 121.099 0.911 RESID 50 (L): HA 5.213 5.213 4.954 0.259 RESID 50 (L): H 9.012 9.012 8.536 0.476 RESID 51 (R): N 127.740 127.740 126.820 0.920 RESID 51 (R): HA 5.211 5.211 4.790 0.421 RESID 51 (R): H 9.503 9.503 8.918 0.585 RESID 52 (L): N 124.920 124.920 125.054 -0.134 RESID 52 (L): HA 5.173 5.173 5.290 -0.117 RESID 52 (L): H 8.658 8.658 8.499 0.159 RESID 53 (D): N 124.020 124.020 124.268 -0.248 RESID 53 (D): HA 5.448 5.448 5.024 0.424 RESID 53 (D): H 8.773 8.773 8.784 -0.011 RESID 54 (K): N 126.280 126.280 123.197 3.083 RESID 54 (K): HA 3.793 3.793 3.737 0.056 RESID 54 (K): H 8.762 8.762 8.394 0.368 RESID 55 (V): N 128.630 128.630 118.702 9.928 RESID 55 (V): HA 3.900 3.900 4.577 -0.677 RESID 55 (V): H 8.630 8.630 7.657 0.973 N HA C CA CB H RESID 3 (Q): -0.614 0.118 ----- ----- ----- -0.019 RESID 4 (N): -2.806 0.005 ----- ----- ----- -0.248 RESID 5 (D): 0.849 0.031 ----- ----- ----- 0.168 RESID 6 (F): 3.794 0.544 ----- ----- ----- 0.295 RESID 7 (V): 0.826 0.305 ----- ----- ----- 0.050 RESID 8 (D): -3.793 -0.193 ----- ----- ----- -0.160 RESID 9 (S): 3.117 0.226 ----- ----- ----- 0.348 RESID 10 (Y): 0.414 0.665 ----- ----- ----- 1.101 RESID 11 (D): 0.831 0.614 ----- ----- ----- 0.032 RESID 12 (V): -3.384 0.349 ----- ----- ----- 0.273 RESID 13 (T): 0.521 0.168 ----- ----- ----- 0.038 RESID 14 (M): -1.508 -0.051 ----- ----- ----- -0.121 RESID 15 (L): 10.651 -0.566 ----- ----- ----- 0.301 RESID 16 (L): 10.867 0.489 ----- ----- ----- 0.212 RESID 17 (Q): -0.384 0.474 ----- ----- ----- 0.069 RESID 18 (D): 3.069 -0.097 ----- ----- ----- -0.146 RESID 19 (D): -2.960 0.171 ----- ----- ----- 0.098 RESID 20 (D): -2.041 0.490 ----- ----- ----- -0.514 RESID 21 (G): 4.844 ----- ----- ----- ----- 0.226 RESID 22 (K): 0.394 0.172 ----- ----- ----- 0.638 RESID 23 (Q): -4.519 1.106 ----- ----- ----- -0.261 RESID 24 (Y): -2.358 -0.030 ----- ----- ----- 0.253 RESID 25 (Y): -1.446 0.309 ----- ----- ----- -0.110 RESID 26 (E): -2.771 -0.200 ----- ----- ----- -0.216 RESID 27 (Y): 2.064 0.178 ----- ----- ----- 0.437 RESID 28 (H): -6.177 0.067 ----- ----- ----- -0.152 RESID 29 (K): 2.563 -0.114 ----- ----- ----- 0.626 RESID 30 (G): 4.558 ----- ----- ----- ----- 0.608 RESID 31 (L): 8.893 -0.126 ----- ----- ----- 1.638 RESID 32 (S): 4.470 0.175 ----- ----- ----- 0.430 RESID 33 (L): 1.214 0.176 ----- ----- ----- 1.041 RESID 34 (S): 0.153 0.014 ----- ----- ----- 0.023 RESID 35 (D): -0.527 -0.146 ----- ----- ----- 0.224 RESID 36 (F): 0.226 0.004 ----- ----- ----- 0.044 RESID 37 (E): 1.416 -0.308 ----- ----- ----- 0.067 RESID 38 (V): 0.307 -0.119 ----- ----- ----- 0.142 RESID 39 (L): -0.212 0.017 ----- ----- ----- 0.012 RESID 40 (Y): 0.472 -0.509 ----- ----- ----- 0.050 RESID 41 (G): 0.301 ----- ----- ----- ----- -0.614 RESID 42 (N): -1.027 0.007 ----- ----- ----- -0.360 RESID 43 (T): 4.075 -0.487 ----- ----- ----- -1.132 RESID 44 (A): ----- 0.037 ----- ----- ----- 0.923 RESID 45 (D): -2.317 0.520 ----- ----- ----- -0.344 RESID 46 (E): -2.561 0.102 ----- ----- ----- -1.016 RESID 47 (I): ----- 0.199 ----- ----- ----- 0.868 RESID 48 (I): 4.647 -0.051 ----- ----- ----- 0.937 RESID 49 (K): -3.787 0.661 ----- ----- ----- 0.267 RESID 50 (L): 0.911 0.259 ----- ----- ----- 0.476 RESID 51 (R): 0.920 0.421 ----- ----- ----- 0.585 RESID 52 (L): -0.134 -0.117 ----- ----- ----- 0.159 RESID 53 (D): -0.248 0.424 ----- ----- ----- -0.011 RESID 54 (K): 3.083 0.056 ----- ----- ----- 0.368 RESID 55 (V): 9.928 -0.677 ----- ----- ----- 0.973 DATA CS_STAT_INFO N RMS: 3.736 ppm Count: 52 Average Difference: -0.843 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 57 Average Difference: -0.120 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 54 Average Difference: -0.182 +/- 0.498 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 119.419 3.481 RESID 2 (V): HA 4.163 4.163 4.403 -0.240 RESID 2 (V): H 8.565 8.565 7.854 0.711 RESID 3 (Q): N 123.880 123.880 121.970 1.910 RESID 3 (Q): HA 4.320 4.320 4.027 0.293 RESID 3 (Q): H 8.473 8.473 8.565 -0.092 RESID 4 (N): N 119.910 119.910 124.870 -4.960 RESID 4 (N): HA 4.650 4.650 4.792 -0.142 RESID 4 (N): H 8.381 8.381 8.748 -0.367 RESID 5 (D): N 119.700 119.700 118.831 0.869 RESID 5 (D): HA 4.568 4.568 4.687 -0.119 RESID 5 (D): H 8.238 8.238 8.083 0.155 RESID 6 (F): N 119.540 119.540 116.947 2.593 RESID 6 (F): HA 4.663 4.663 4.017 0.646 RESID 6 (F): H 8.025 8.025 7.968 0.057 RESID 7 (V): N 120.550 120.550 120.444 0.106 RESID 7 (V): HA 4.158 4.158 4.000 0.158 RESID 7 (V): H 7.985 7.985 7.624 0.361 RESID 8 (D): N 123.470 123.470 126.441 -2.971 RESID 8 (D): HA 4.623 4.623 4.700 -0.077 RESID 8 (D): H 8.205 8.205 8.145 0.060 RESID 9 (S): N 116.500 116.500 114.213 2.287 RESID 9 (S): HA 4.785 4.785 4.596 0.189 RESID 9 (S): H 8.337 8.337 7.507 0.830 RESID 10 (Y): N 120.450 120.450 120.410 0.040 RESID 10 (Y): HA 5.053 5.053 4.275 0.778 RESID 10 (Y): H 9.584 9.584 8.410 1.174 RESID 11 (D): N 121.160 121.160 120.885 0.275 RESID 11 (D): HA 5.533 5.533 4.797 0.736 RESID 11 (D): H 8.970 8.970 8.974 -0.004 RESID 12 (V): N 123.530 123.530 126.129 -2.599 RESID 12 (V): HA 5.293 5.293 4.519 0.774 RESID 12 (V): H 9.182 9.182 8.501 0.681 RESID 13 (T): N 124.760 124.760 124.397 0.363 RESID 13 (T): HA 5.139 5.139 4.356 0.783 RESID 13 (T): H 9.172 9.172 9.104 0.068 RESID 14 (M): N 124.600 124.600 127.452 -2.852 RESID 14 (M): HA 5.216 5.216 5.386 -0.170 RESID 14 (M): H 9.172 9.172 8.796 0.376 RESID 15 (L): N 125.470 125.470 119.634 5.836 RESID 15 (L): HA 4.441 4.441 5.344 -0.903 RESID 15 (L): H 8.934 8.934 8.796 0.138 RESID 16 (L): N 129.120 129.120 120.079 9.041 RESID 16 (L): HA 5.185 5.185 4.776 0.409 RESID 16 (L): H 8.674 8.674 8.536 0.138 RESID 17 (Q): N 118.200 118.200 121.236 -3.036 RESID 17 (Q): HA 5.312 5.312 4.379 0.933 RESID 17 (Q): H 8.638 8.638 8.511 0.127 RESID 18 (D): N 126.700 126.700 127.005 -0.305 RESID 18 (D): HA 4.808 4.808 4.675 0.133 RESID 18 (D): H 8.877 8.877 9.113 -0.236 RESID 19 (D): N 117.840 117.840 122.203 -4.363 RESID 19 (D): HA 4.454 4.454 4.406 0.048 RESID 19 (D): H 8.775 8.775 8.675 0.100 RESID 20 (D): N 118.400 118.400 116.985 1.415 RESID 20 (D): HA 4.841 4.841 4.610 0.231 RESID 20 (D): H 8.261 8.261 8.534 -0.273 RESID 21 (G): N 108.270 108.270 106.310 1.960 RESID 21 (G): H 8.188 8.188 7.934 0.254 RESID 22 (K): N 123.480 123.480 120.830 2.650 RESID 22 (K): HA 4.305 4.305 4.480 -0.175 RESID 22 (K): H 8.433 8.433 7.880 0.553 RESID 23 (Q): N 122.260 122.260 122.694 -0.434 RESID 23 (Q): HA 5.710 5.710 4.600 1.110 RESID 23 (Q): H 8.426 8.426 8.702 -0.276 RESID 24 (Y): N 120.420 120.420 123.776 -3.356 RESID 24 (Y): HA 4.904 4.904 4.879 0.025 RESID 24 (Y): H 8.927 8.927 9.156 -0.229 RESID 25 (Y): N 118.880 118.880 126.931 -8.051 RESID 25 (Y): HA 5.384 5.384 4.909 0.475 RESID 25 (Y): H 8.654 8.654 8.796 -0.142 RESID 26 (E): N 120.270 120.270 128.575 -8.305 RESID 26 (E): HA 4.620 4.620 4.507 0.113 RESID 26 (E): H 9.067 9.067 8.720 0.347 RESID 27 (Y): N 123.610 123.610 123.859 -0.249 RESID 27 (Y): HA 5.419 5.419 4.303 1.116 RESID 27 (Y): H 8.654 8.654 8.460 0.194 RESID 28 (H): N 120.690 120.690 124.704 -4.014 RESID 28 (H): HA 4.858 4.858 4.901 -0.043 RESID 28 (H): H 9.114 9.114 8.500 0.614 RESID 29 (K): N 124.700 124.700 120.476 4.224 RESID 29 (K): HA 4.961 4.961 4.944 0.017 RESID 29 (K): H 8.871 8.871 7.935 0.936 RESID 30 (G): N 112.960 112.960 108.750 4.210 RESID 30 (G): H 8.739 8.739 8.014 0.725 RESID 31 (L): N 122.260 122.260 113.543 8.717 RESID 31 (L): HA 4.782 4.782 4.862 -0.080 RESID 31 (L): H 9.349 9.349 7.582 1.767 RESID 32 (S): N 117.760 117.760 113.160 4.600 RESID 32 (S): HA 5.053 5.053 4.873 0.180 RESID 32 (S): H 8.993 8.993 9.082 -0.089 RESID 33 (L): N 122.480 122.480 121.724 0.756 RESID 33 (L): HA 4.101 4.101 4.380 -0.279 RESID 33 (L): H 9.582 9.582 8.738 0.844 RESID 34 (S): N 113.790 113.790 113.498 0.292 RESID 34 (S): HA 4.210 4.210 4.283 -0.073 RESID 34 (S): H 8.324 8.324 7.894 0.430 RESID 35 (D): N 121.960 121.960 123.500 -1.540 RESID 35 (D): HA 4.443 4.443 4.524 -0.081 RESID 35 (D): H 7.938 7.938 7.559 0.379 RESID 36 (F): N 122.350 122.350 121.584 0.766 RESID 36 (F): HA 4.100 4.100 4.113 -0.013 RESID 36 (F): H 8.649 8.649 8.762 -0.113 RESID 37 (E): N 120.010 120.010 119.351 0.659 RESID 37 (E): HA 3.288 3.288 3.631 -0.343 RESID 37 (E): H 8.169 8.169 7.802 0.367 RESID 38 (V): N 119.850 119.850 119.690 0.160 RESID 38 (V): HA 3.562 3.562 3.609 -0.047 RESID 38 (V): H 7.404 7.404 7.224 0.180 RESID 39 (L): N 121.490 121.490 121.116 0.374 RESID 39 (L): HA 3.958 3.958 3.817 0.141 RESID 39 (L): H 7.593 7.593 7.869 -0.276 RESID 40 (Y): N 120.440 120.440 118.818 1.622 RESID 40 (Y): HA 3.647 3.647 4.044 -0.397 RESID 40 (Y): H 8.743 8.743 8.581 0.162 RESID 41 (G): N 105.790 105.790 105.495 0.295 RESID 41 (G): H 7.678 7.678 8.264 -0.586 RESID 42 (N): N 116.630 116.630 117.190 -0.560 RESID 42 (N): HA 4.790 4.790 4.827 -0.037 RESID 42 (N): H 7.370 7.370 7.651 -0.281 RESID 43 (T): N 117.900 117.900 114.750 3.150 RESID 43 (T): HA 4.052 4.052 4.037 0.015 RESID 43 (T): H 7.271 7.271 7.504 -0.233 RESID 44 (A): HA 4.303 4.303 3.926 0.377 RESID 44 (A): H 8.500 8.500 8.529 -0.029 RESID 45 (D): N 117.770 117.770 117.552 0.218 RESID 45 (D): HA 4.877 4.877 4.861 0.016 RESID 45 (D): H 7.403 7.403 7.891 -0.488 RESID 46 (E): N 118.810 118.810 121.654 -2.844 RESID 46 (E): HA 4.068 4.068 4.198 -0.130 RESID 46 (E): H 7.704 7.704 8.750 -1.046 RESID 47 (I): HA 3.890 3.890 3.932 -0.042 RESID 47 (I): H 8.530 8.530 8.260 0.270 RESID 48 (I): N 129.130 129.130 128.917 0.213 RESID 48 (I): HA 4.322 4.322 4.442 -0.120 RESID 48 (I): H 9.177 9.177 8.447 0.730 RESID 49 (K): N 115.080 115.080 120.314 -5.234 RESID 49 (K): HA 5.314 5.314 4.615 0.699 RESID 49 (K): H 7.964 7.964 7.724 0.240 RESID 50 (L): N 122.010 122.010 125.012 -3.002 RESID 50 (L): HA 5.213 5.213 4.821 0.392 RESID 50 (L): H 9.012 9.012 8.725 0.287 RESID 51 (R): N 127.740 127.740 128.137 -0.397 RESID 51 (R): HA 5.211 5.211 4.741 0.470 RESID 51 (R): H 9.503 9.503 9.040 0.463 RESID 52 (L): N 124.920 124.920 126.727 -1.807 RESID 52 (L): HA 5.173 5.173 5.000 0.173 RESID 52 (L): H 8.658 8.658 8.585 0.073 RESID 53 (D): N 124.020 124.020 126.005 -1.985 RESID 53 (D): HA 5.448 5.448 4.908 0.540 RESID 53 (D): H 8.773 8.773 8.832 -0.059 RESID 54 (K): N 126.280 126.280 125.322 0.958 RESID 54 (K): HA 3.793 3.793 3.602 0.191 RESID 54 (K): H 8.762 8.762 8.231 0.531 RESID 55 (V): N 128.630 128.630 119.050 9.580 RESID 55 (V): HA 3.900 3.900 4.129 -0.229 RESID 55 (V): H 8.630 8.630 7.617 1.013 N HA C CA CB H RESID 3 (Q): 1.910 0.293 ----- ----- ----- -0.092 RESID 4 (N): -4.960 -0.142 ----- ----- ----- -0.367 RESID 5 (D): 0.869 -0.119 ----- ----- ----- 0.155 RESID 6 (F): 2.593 0.646 ----- ----- ----- 0.057 RESID 7 (V): 0.106 0.158 ----- ----- ----- 0.361 RESID 8 (D): -2.971 -0.077 ----- ----- ----- 0.060 RESID 9 (S): 2.287 0.189 ----- ----- ----- 0.830 RESID 10 (Y): 0.040 0.778 ----- ----- ----- 1.174 RESID 11 (D): 0.275 0.736 ----- ----- ----- -0.004 RESID 12 (V): -2.599 0.774 ----- ----- ----- 0.681 RESID 13 (T): 0.363 0.783 ----- ----- ----- 0.068 RESID 14 (M): -2.852 -0.170 ----- ----- ----- 0.376 RESID 15 (L): 5.836 -0.903 ----- ----- ----- 0.138 RESID 16 (L): 9.041 0.409 ----- ----- ----- 0.138 RESID 17 (Q): -3.036 0.933 ----- ----- ----- 0.127 RESID 18 (D): -0.305 0.133 ----- ----- ----- -0.236 RESID 19 (D): -4.363 0.048 ----- ----- ----- 0.100 RESID 20 (D): 1.415 0.231 ----- ----- ----- -0.273 RESID 21 (G): 1.960 ----- ----- ----- ----- 0.254 RESID 22 (K): 2.650 -0.175 ----- ----- ----- 0.553 RESID 23 (Q): -0.434 1.110 ----- ----- ----- -0.276 RESID 24 (Y): -3.356 0.025 ----- ----- ----- -0.229 RESID 25 (Y): -8.051 0.475 ----- ----- ----- -0.142 RESID 26 (E): -8.305 0.113 ----- ----- ----- 0.347 RESID 27 (Y): -0.249 1.116 ----- ----- ----- 0.194 RESID 28 (H): -4.014 -0.043 ----- ----- ----- 0.614 RESID 29 (K): 4.224 0.017 ----- ----- ----- 0.936 RESID 30 (G): 4.210 ----- ----- ----- ----- 0.725 RESID 31 (L): 8.717 -0.080 ----- ----- ----- 1.767 RESID 32 (S): 4.600 0.180 ----- ----- ----- -0.089 RESID 33 (L): 0.756 -0.279 ----- ----- ----- 0.844 RESID 34 (S): 0.292 -0.073 ----- ----- ----- 0.430 RESID 35 (D): -1.540 -0.081 ----- ----- ----- 0.379 RESID 36 (F): 0.766 -0.013 ----- ----- ----- -0.113 RESID 37 (E): 0.659 -0.343 ----- ----- ----- 0.367 RESID 38 (V): 0.160 -0.047 ----- ----- ----- 0.180 RESID 39 (L): 0.374 0.141 ----- ----- ----- -0.276 RESID 40 (Y): 1.622 -0.397 ----- ----- ----- 0.162 RESID 41 (G): 0.295 ----- ----- ----- ----- -0.586 RESID 42 (N): -0.560 -0.037 ----- ----- ----- -0.281 RESID 43 (T): 3.150 0.015 ----- ----- ----- -0.233 RESID 44 (A): ----- 0.377 ----- ----- ----- -0.029 RESID 45 (D): 0.218 0.016 ----- ----- ----- -0.488 RESID 46 (E): -2.844 -0.130 ----- ----- ----- -1.046 RESID 47 (I): ----- -0.042 ----- ----- ----- 0.270 RESID 48 (I): 0.213 -0.120 ----- ----- ----- 0.730 RESID 49 (K): -5.234 0.699 ----- ----- ----- 0.240 RESID 50 (L): -3.002 0.392 ----- ----- ----- 0.287 RESID 51 (R): -0.397 0.470 ----- ----- ----- 0.463 RESID 52 (L): -1.807 0.173 ----- ----- ----- 0.073 RESID 53 (D): -1.985 0.540 ----- ----- ----- -0.059 RESID 54 (K): 0.958 0.191 ----- ----- ----- 0.531 RESID 55 (V): 9.580 -0.229 ----- ----- ----- 1.013 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 52 Average Difference: -0.207 +/- 3.672 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 57 Average Difference: -0.170 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 54 Average Difference: -0.213 +/- 0.480 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 118.606 4.294 RESID 2 (V): HA 4.163 4.163 3.651 0.512 RESID 2 (V): H 8.565 8.565 8.642 -0.077 RESID 3 (Q): N 123.880 123.880 121.563 2.317 RESID 3 (Q): HA 4.320 4.320 4.246 0.074 RESID 3 (Q): H 8.473 8.473 8.644 -0.171 RESID 4 (N): N 119.910 119.910 118.479 1.431 RESID 4 (N): HA 4.650 4.650 4.609 0.041 RESID 4 (N): H 8.381 8.381 8.202 0.179 RESID 5 (D): N 119.700 119.700 116.707 2.993 RESID 5 (D): HA 4.568 4.568 4.608 -0.040 RESID 5 (D): H 8.238 8.238 7.857 0.381 RESID 6 (F): N 119.540 119.540 120.253 -0.713 RESID 6 (F): HA 4.663 4.663 4.879 -0.216 RESID 6 (F): H 8.025 8.025 8.057 -0.032 RESID 7 (V): N 120.550 120.550 122.354 -1.804 RESID 7 (V): HA 4.158 4.158 4.004 0.154 RESID 7 (V): H 7.985 7.985 8.249 -0.264 RESID 8 (D): N 123.470 123.470 124.820 -1.350 RESID 8 (D): HA 4.623 4.623 4.549 0.074 RESID 8 (D): H 8.205 8.205 8.519 -0.314 RESID 9 (S): N 116.500 116.500 115.337 1.163 RESID 9 (S): HA 4.785 4.785 4.568 0.217 RESID 9 (S): H 8.337 8.337 8.307 0.030 RESID 10 (Y): N 120.450 120.450 119.660 0.790 RESID 10 (Y): HA 5.053 5.053 5.158 -0.105 RESID 10 (Y): H 9.584 9.584 9.189 0.395 RESID 11 (D): N 121.160 121.160 119.144 2.016 RESID 11 (D): HA 5.533 5.533 5.423 0.110 RESID 11 (D): H 8.970 8.970 8.870 0.100 RESID 12 (V): N 123.530 123.530 124.245 -0.715 RESID 12 (V): HA 5.293 5.293 4.508 0.785 RESID 12 (V): H 9.182 9.182 8.456 0.726 RESID 13 (T): N 124.760 124.760 124.887 -0.127 RESID 13 (T): HA 5.139 5.139 4.601 0.538 RESID 13 (T): H 9.172 9.172 9.051 0.121 RESID 14 (M): N 124.600 124.600 128.609 -4.009 RESID 14 (M): HA 5.216 5.216 5.222 -0.006 RESID 14 (M): H 9.172 9.172 9.403 -0.231 RESID 15 (L): N 125.470 125.470 124.791 0.679 RESID 15 (L): HA 4.441 4.441 4.954 -0.513 RESID 15 (L): H 8.934 8.934 8.898 0.036 RESID 16 (L): N 129.120 129.120 124.087 5.033 RESID 16 (L): HA 5.185 5.185 4.738 0.447 RESID 16 (L): H 8.674 8.674 8.184 0.490 RESID 17 (Q): N 118.200 118.200 117.827 0.373 RESID 17 (Q): HA 5.312 5.312 4.786 0.526 RESID 17 (Q): H 8.638 8.638 8.447 0.191 RESID 18 (D): N 126.700 126.700 123.649 3.051 RESID 18 (D): HA 4.808 4.808 4.932 -0.124 RESID 18 (D): H 8.877 8.877 8.509 0.368 RESID 19 (D): N 117.840 117.840 120.109 -2.269 RESID 19 (D): HA 4.454 4.454 4.242 0.212 RESID 19 (D): H 8.775 8.775 8.665 0.110 RESID 20 (D): N 118.400 118.400 119.640 -1.240 RESID 20 (D): HA 4.841 4.841 4.306 0.535 RESID 20 (D): H 8.261 8.261 8.757 -0.496 RESID 21 (G): N 108.270 108.270 104.387 3.883 RESID 21 (G): H 8.188 8.188 7.897 0.291 RESID 22 (K): N 123.480 123.480 122.827 0.653 RESID 22 (K): HA 4.305 4.305 4.128 0.177 RESID 22 (K): H 8.433 8.433 8.237 0.196 RESID 23 (Q): N 122.260 122.260 124.441 -2.181 RESID 23 (Q): HA 5.710 5.710 4.834 0.876 RESID 23 (Q): H 8.426 8.426 8.480 -0.054 RESID 24 (Y): N 120.420 120.420 120.543 -0.123 RESID 24 (Y): HA 4.904 4.904 4.925 -0.021 RESID 24 (Y): H 8.927 8.927 8.865 0.062 RESID 25 (Y): N 118.880 118.880 124.063 -5.183 RESID 25 (Y): HA 5.384 5.384 4.874 0.510 RESID 25 (Y): H 8.654 8.654 8.909 -0.255 RESID 26 (E): N 120.270 120.270 119.835 0.435 RESID 26 (E): HA 4.620 4.620 4.546 0.074 RESID 26 (E): H 9.067 9.067 9.000 0.067 RESID 27 (Y): N 123.610 123.610 120.841 2.769 RESID 27 (Y): HA 5.419 5.419 4.697 0.722 RESID 27 (Y): H 8.654 8.654 8.978 -0.324 RESID 28 (H): N 120.690 120.690 124.134 -3.444 RESID 28 (H): HA 4.858 4.858 4.759 0.099 RESID 28 (H): H 9.114 9.114 8.954 0.160 RESID 29 (K): N 124.700 124.700 121.678 3.022 RESID 29 (K): HA 4.961 4.961 4.115 0.846 RESID 29 (K): H 8.871 8.871 8.370 0.501 RESID 30 (G): N 112.960 112.960 107.768 5.192 RESID 30 (G): H 8.739 8.739 8.524 0.215 RESID 31 (L): N 122.260 122.260 119.040 3.220 RESID 31 (L): HA 4.782 4.782 4.753 0.029 RESID 31 (L): H 9.349 9.349 8.318 1.031 RESID 32 (S): N 117.760 117.760 114.665 3.095 RESID 32 (S): HA 5.053 5.053 4.950 0.103 RESID 32 (S): H 8.993 8.993 8.512 0.481 RESID 33 (L): N 122.480 122.480 121.356 1.124 RESID 33 (L): HA 4.101 4.101 3.963 0.138 RESID 33 (L): H 9.582 9.582 8.569 1.013 RESID 34 (S): N 113.790 113.790 114.140 -0.350 RESID 34 (S): HA 4.210 4.210 4.202 0.008 RESID 34 (S): H 8.324 8.324 8.184 0.140 RESID 35 (D): N 121.960 121.960 122.495 -0.535 RESID 35 (D): HA 4.443 4.443 4.620 -0.177 RESID 35 (D): H 7.938 7.938 7.645 0.293 RESID 36 (F): N 122.350 122.350 122.243 0.107 RESID 36 (F): HA 4.100 4.100 4.080 0.020 RESID 36 (F): H 8.649 8.649 8.689 -0.040 RESID 37 (E): N 120.010 120.010 118.676 1.334 RESID 37 (E): HA 3.288 3.288 3.741 -0.453 RESID 37 (E): H 8.169 8.169 8.348 -0.179 RESID 38 (V): N 119.850 119.850 119.705 0.145 RESID 38 (V): HA 3.562 3.562 3.678 -0.116 RESID 38 (V): H 7.404 7.404 7.262 0.142 RESID 39 (L): N 121.490 121.490 121.742 -0.252 RESID 39 (L): HA 3.958 3.958 3.947 0.011 RESID 39 (L): H 7.593 7.593 7.892 -0.299 RESID 40 (Y): N 120.440 120.440 119.692 0.748 RESID 40 (Y): HA 3.647 3.647 4.137 -0.490 RESID 40 (Y): H 8.743 8.743 8.610 0.133 RESID 41 (G): N 105.790 105.790 105.266 0.524 RESID 41 (G): H 7.678 7.678 7.886 -0.208 RESID 42 (N): N 116.630 116.630 117.302 -0.672 RESID 42 (N): HA 4.790 4.790 4.829 -0.039 RESID 42 (N): H 7.370 7.370 8.106 -0.736 RESID 43 (T): N 117.900 117.900 114.994 2.906 RESID 43 (T): HA 4.052 4.052 4.446 -0.394 RESID 43 (T): H 7.271 7.271 8.235 -0.964 RESID 44 (A): HA 4.303 4.303 4.259 0.044 RESID 44 (A): H 8.500 8.500 7.810 0.690 RESID 45 (D): N 117.770 117.770 120.977 -3.207 RESID 45 (D): HA 4.877 4.877 4.396 0.481 RESID 45 (D): H 7.403 7.403 8.063 -0.660 RESID 46 (E): N 118.810 118.810 118.286 0.524 RESID 46 (E): HA 4.068 4.068 4.545 -0.477 RESID 46 (E): H 7.704 7.704 8.340 -0.636 RESID 47 (I): HA 3.890 3.890 3.819 0.071 RESID 47 (I): H 8.530 8.530 7.589 0.941 RESID 48 (I): N 129.130 129.130 128.517 0.613 RESID 48 (I): HA 4.322 4.322 4.224 0.098 RESID 48 (I): H 9.177 9.177 8.806 0.371 RESID 49 (K): N 115.080 115.080 117.865 -2.785 RESID 49 (K): HA 5.314 5.314 4.663 0.651 RESID 49 (K): H 7.964 7.964 7.629 0.335 RESID 50 (L): N 122.010 122.010 119.021 2.989 RESID 50 (L): HA 5.213 5.213 5.527 -0.314 RESID 50 (L): H 9.012 9.012 8.257 0.755 RESID 51 (R): N 127.740 127.740 123.766 3.974 RESID 51 (R): HA 5.211 5.211 4.710 0.501 RESID 51 (R): H 9.503 9.503 9.010 0.493 RESID 52 (L): N 124.920 124.920 127.362 -2.442 RESID 52 (L): HA 5.173 5.173 5.306 -0.133 RESID 52 (L): H 8.658 8.658 8.478 0.180 RESID 53 (D): N 124.020 124.020 124.738 -0.718 RESID 53 (D): HA 5.448 5.448 4.960 0.488 RESID 53 (D): H 8.773 8.773 8.772 0.001 RESID 54 (K): N 126.280 126.280 126.235 0.045 RESID 54 (K): HA 3.793 3.793 3.697 0.096 RESID 54 (K): H 8.762 8.762 8.451 0.311 RESID 55 (V): N 128.630 128.630 122.545 6.085 RESID 55 (V): HA 3.900 3.900 4.337 -0.437 RESID 55 (V): H 8.630 8.630 7.806 0.824 N HA C CA CB H RESID 3 (Q): 2.317 0.074 ----- ----- ----- -0.171 RESID 4 (N): 1.431 0.041 ----- ----- ----- 0.179 RESID 5 (D): 2.993 -0.040 ----- ----- ----- 0.381 RESID 6 (F): -0.713 -0.216 ----- ----- ----- -0.032 RESID 7 (V): -1.804 0.154 ----- ----- ----- -0.264 RESID 8 (D): -1.350 0.074 ----- ----- ----- -0.314 RESID 9 (S): 1.163 0.217 ----- ----- ----- 0.030 RESID 10 (Y): 0.790 -0.105 ----- ----- ----- 0.395 RESID 11 (D): 2.016 0.110 ----- ----- ----- 0.100 RESID 12 (V): -0.715 0.785 ----- ----- ----- 0.726 RESID 13 (T): -0.127 0.538 ----- ----- ----- 0.121 RESID 14 (M): -4.009 -0.006 ----- ----- ----- -0.231 RESID 15 (L): 0.679 -0.513 ----- ----- ----- 0.036 RESID 16 (L): 5.033 0.447 ----- ----- ----- 0.490 RESID 17 (Q): 0.373 0.526 ----- ----- ----- 0.191 RESID 18 (D): 3.051 -0.124 ----- ----- ----- 0.368 RESID 19 (D): -2.269 0.212 ----- ----- ----- 0.110 RESID 20 (D): -1.240 0.535 ----- ----- ----- -0.496 RESID 21 (G): 3.883 ----- ----- ----- ----- 0.291 RESID 22 (K): 0.653 0.177 ----- ----- ----- 0.196 RESID 23 (Q): -2.181 0.876 ----- ----- ----- -0.054 RESID 24 (Y): -0.123 -0.021 ----- ----- ----- 0.062 RESID 25 (Y): -5.183 0.510 ----- ----- ----- -0.255 RESID 26 (E): 0.435 0.074 ----- ----- ----- 0.067 RESID 27 (Y): 2.769 0.722 ----- ----- ----- -0.324 RESID 28 (H): -3.444 0.099 ----- ----- ----- 0.160 RESID 29 (K): 3.022 0.846 ----- ----- ----- 0.501 RESID 30 (G): 5.192 ----- ----- ----- ----- 0.215 RESID 31 (L): 3.220 0.029 ----- ----- ----- 1.031 RESID 32 (S): 3.095 0.103 ----- ----- ----- 0.481 RESID 33 (L): 1.124 0.138 ----- ----- ----- 1.013 RESID 34 (S): -0.350 0.008 ----- ----- ----- 0.140 RESID 35 (D): -0.535 -0.177 ----- ----- ----- 0.293 RESID 36 (F): 0.107 0.020 ----- ----- ----- -0.040 RESID 37 (E): 1.334 -0.453 ----- ----- ----- -0.179 RESID 38 (V): 0.145 -0.116 ----- ----- ----- 0.142 RESID 39 (L): -0.252 0.011 ----- ----- ----- -0.299 RESID 40 (Y): 0.748 -0.490 ----- ----- ----- 0.133 RESID 41 (G): 0.524 ----- ----- ----- ----- -0.208 RESID 42 (N): -0.672 -0.039 ----- ----- ----- -0.736 RESID 43 (T): 2.906 -0.394 ----- ----- ----- -0.964 RESID 44 (A): ----- 0.044 ----- ----- ----- 0.690 RESID 45 (D): -3.207 0.481 ----- ----- ----- -0.660 RESID 46 (E): 0.524 -0.477 ----- ----- ----- -0.636 RESID 47 (I): ----- 0.071 ----- ----- ----- 0.941 RESID 48 (I): 0.613 0.098 ----- ----- ----- 0.371 RESID 49 (K): -2.785 0.651 ----- ----- ----- 0.335 RESID 50 (L): 2.989 -0.314 ----- ----- ----- 0.755 RESID 51 (R): 3.974 0.501 ----- ----- ----- 0.493 RESID 52 (L): -2.442 -0.133 ----- ----- ----- 0.180 RESID 53 (D): -0.718 0.488 ----- ----- ----- 0.001 RESID 54 (K): 0.045 0.096 ----- ----- ----- 0.311 RESID 55 (V): 6.085 -0.437 ----- ----- ----- 0.824 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 52 Average Difference: -0.642 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 57 Average Difference: -0.129 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 54 Average Difference: -0.126 +/- 0.429 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.900 122.900 122.421 0.479 RESID 2 (V): HA 4.163 4.163 4.185 -0.022 RESID 2 (V): H 8.565 8.565 8.245 0.320 RESID 3 (Q): N 123.880 123.880 120.312 3.568 RESID 3 (Q): HA 4.320 4.320 3.992 0.328 RESID 3 (Q): H 8.473 8.473 8.809 -0.336 RESID 4 (N): N 119.910 119.910 118.724 1.186 RESID 4 (N): HA 4.650 4.650 4.505 0.145 RESID 4 (N): H 8.381 8.381 8.724 -0.343 RESID 5 (D): N 119.700 119.700 116.928 2.772 RESID 5 (D): HA 4.568 4.568 4.644 -0.076 RESID 5 (D): H 8.238 8.238 8.301 -0.063 RESID 6 (F): N 119.540 119.540 120.328 -0.788 RESID 6 (F): HA 4.663 4.663 4.178 0.485 RESID 6 (F): H 8.025 8.025 7.597 0.428 RESID 7 (V): N 120.550 120.550 119.652 0.898 RESID 7 (V): HA 4.158 4.158 3.975 0.183 RESID 7 (V): H 7.985 7.985 8.047 -0.062 RESID 8 (D): N 123.470 123.470 124.250 -0.780 RESID 8 (D): HA 4.623 4.623 4.498 0.125 RESID 8 (D): H 8.205 8.205 8.681 -0.476 RESID 9 (S): N 116.500 116.500 111.845 4.655 RESID 9 (S): HA 4.785 4.785 4.053 0.732 RESID 9 (S): H 8.337 8.337 8.554 -0.217 RESID 10 (Y): N 120.450 120.450 120.026 0.424 RESID 10 (Y): HA 5.053 5.053 4.305 0.748 RESID 10 (Y): H 9.584 9.584 8.352 1.232 RESID 11 (D): N 121.160 121.160 121.909 -0.749 RESID 11 (D): HA 5.533 5.533 4.742 0.791 RESID 11 (D): H 8.970 8.970 8.668 0.302 RESID 12 (V): N 123.530 123.530 127.357 -3.827 RESID 12 (V): HA 5.293 5.293 4.863 0.430 RESID 12 (V): H 9.182 9.182 8.836 0.346 RESID 13 (T): N 124.760 124.760 124.919 -0.159 RESID 13 (T): HA 5.139 5.139 4.736 0.403 RESID 13 (T): H 9.172 9.172 9.104 0.068 RESID 14 (M): N 124.600 124.600 127.265 -2.665 RESID 14 (M): HA 5.216 5.216 5.310 -0.094 RESID 14 (M): H 9.172 9.172 8.717 0.455 RESID 15 (L): N 125.470 125.470 117.582 7.888 RESID 15 (L): HA 4.441 4.441 4.965 -0.524 RESID 15 (L): H 8.934 8.934 8.724 0.210 RESID 16 (L): N 129.120 129.120 117.914 11.206 RESID 16 (L): HA 5.185 5.185 4.532 0.653 RESID 16 (L): H 8.674 8.674 8.261 0.413 RESID 17 (Q): N 118.200 118.200 118.847 -0.647 RESID 17 (Q): HA 5.312 5.312 4.945 0.367 RESID 17 (Q): H 8.638 8.638 8.752 -0.114 RESID 18 (D): N 126.700 126.700 126.255 0.445 RESID 18 (D): HA 4.808 4.808 4.736 0.072 RESID 18 (D): H 8.877 8.877 9.081 -0.204 RESID 19 (D): N 117.840 117.840 122.045 -4.205 RESID 19 (D): HA 4.454 4.454 4.451 0.003 RESID 19 (D): H 8.775 8.775 8.712 0.063 RESID 20 (D): N 118.400 118.400 117.943 0.457 RESID 20 (D): HA 4.841 4.841 4.647 0.194 RESID 20 (D): H 8.261 8.261 8.356 -0.095 RESID 21 (G): N 108.270 108.270 107.173 1.097 RESID 21 (G): H 8.188 8.188 7.933 0.255 RESID 22 (K): N 123.480 123.480 120.441 3.039 RESID 22 (K): HA 4.305 4.305 4.463 -0.158 RESID 22 (K): H 8.433 8.433 8.012 0.421 RESID 23 (Q): N 122.260 122.260 120.918 1.342 RESID 23 (Q): HA 5.710 5.710 5.182 0.528 RESID 23 (Q): H 8.426 8.426 8.589 -0.163 RESID 24 (Y): N 120.420 120.420 121.323 -0.903 RESID 24 (Y): HA 4.904 4.904 4.986 -0.082 RESID 24 (Y): H 8.927 8.927 8.927 -0.000 RESID 25 (Y): N 118.880 118.880 121.513 -2.633 RESID 25 (Y): HA 5.384 5.384 4.831 0.553 RESID 25 (Y): H 8.654 8.654 8.952 -0.298 RESID 26 (E): N 120.270 120.270 121.387 -1.117 RESID 26 (E): HA 4.620 4.620 4.659 -0.039 RESID 26 (E): H 9.067 9.067 8.741 0.326 RESID 27 (Y): N 123.610 123.610 121.834 1.776 RESID 27 (Y): HA 5.419 5.419 4.847 0.572 RESID 27 (Y): H 8.654 8.654 8.417 0.237 RESID 28 (H): N 120.690 120.690 123.540 -2.850 RESID 28 (H): HA 4.858 4.858 4.915 -0.057 RESID 28 (H): H 9.114 9.114 9.391 -0.277 RESID 29 (K): N 124.700 124.700 123.060 1.640 RESID 29 (K): HA 4.961 4.961 4.511 0.450 RESID 29 (K): H 8.871 8.871 8.297 0.574 RESID 30 (G): N 112.960 112.960 112.155 0.805 RESID 30 (G): H 8.739 8.739 8.159 0.580 RESID 31 (L): N 122.260 122.260 113.585 8.675 RESID 31 (L): HA 4.782 4.782 4.922 -0.140 RESID 31 (L): H 9.349 9.349 7.652 1.697 RESID 32 (S): N 117.760 117.760 113.375 4.385 RESID 32 (S): HA 5.053 5.053 4.762 0.291 RESID 32 (S): H 8.993 8.993 8.798 0.195 RESID 33 (L): N 122.480 122.480 120.932 1.548 RESID 33 (L): HA 4.101 4.101 3.927 0.174 RESID 33 (L): H 9.582 9.582 8.483 1.099 RESID 34 (S): N 113.790 113.790 113.323 0.467 RESID 34 (S): HA 4.210 4.210 4.249 -0.039 RESID 34 (S): H 8.324 8.324 8.221 0.103 RESID 35 (D): N 121.960 121.960 122.319 -0.359 RESID 35 (D): HA 4.443 4.443 4.581 -0.138 RESID 35 (D): H 7.938 7.938 7.657 0.281 RESID 36 (F): N 122.350 122.350 121.920 0.430 RESID 36 (F): HA 4.100 4.100 4.100 0.000 RESID 36 (F): H 8.649 8.649 8.445 0.204 RESID 37 (E): N 120.010 120.010 118.838 1.172 RESID 37 (E): HA 3.288 3.288 3.748 -0.460 RESID 37 (E): H 8.169 8.169 7.981 0.188 RESID 38 (V): N 119.850 119.850 119.945 -0.095 RESID 38 (V): HA 3.562 3.562 3.665 -0.103 RESID 38 (V): H 7.404 7.404 7.277 0.127 RESID 39 (L): N 121.490 121.490 121.476 0.014 RESID 39 (L): HA 3.958 3.958 3.796 0.162 RESID 39 (L): H 7.593 7.593 7.847 -0.254 RESID 40 (Y): N 120.440 120.440 119.852 0.588 RESID 40 (Y): HA 3.647 3.647 4.125 -0.478 RESID 40 (Y): H 8.743 8.743 8.490 0.253 RESID 41 (G): N 105.790 105.790 106.612 -0.822 RESID 41 (G): H 7.678 7.678 8.191 -0.513 RESID 42 (N): N 116.630 116.630 118.116 -1.486 RESID 42 (N): HA 4.790 4.790 4.654 0.136 RESID 42 (N): H 7.370 7.370 7.790 -0.420 RESID 43 (T): N 117.900 117.900 117.219 0.681 RESID 43 (T): HA 4.052 4.052 3.971 0.081 RESID 43 (T): H 7.271 7.271 7.366 -0.095 RESID 44 (A): HA 4.303 4.303 3.863 0.440 RESID 44 (A): H 8.500 8.500 8.410 0.090 RESID 45 (D): N 117.770 117.770 116.616 1.154 RESID 45 (D): HA 4.877 4.877 4.661 0.216 RESID 45 (D): H 7.403 7.403 8.051 -0.648 RESID 46 (E): N 118.810 118.810 118.833 -0.023 RESID 46 (E): HA 4.068 4.068 4.080 -0.012 RESID 46 (E): H 7.704 7.704 8.529 -0.825 RESID 47 (I): HA 3.890 3.890 3.763 0.127 RESID 47 (I): H 8.530 8.530 7.641 0.889 RESID 48 (I): N 129.130 129.130 124.098 5.032 RESID 48 (I): HA 4.322 4.322 4.184 0.138 RESID 48 (I): H 9.177 9.177 8.501 0.676 RESID 49 (K): N 115.080 115.080 119.277 -4.197 RESID 49 (K): HA 5.314 5.314 4.612 0.702 RESID 49 (K): H 7.964 7.964 7.617 0.347 RESID 50 (L): N 122.010 122.010 118.669 3.341 RESID 50 (L): HA 5.213 5.213 5.433 -0.220 RESID 50 (L): H 9.012 9.012 8.327 0.685 RESID 51 (R): N 127.740 127.740 119.996 7.744 RESID 51 (R): HA 5.211 5.211 4.726 0.485 RESID 51 (R): H 9.503 9.503 8.753 0.750 RESID 52 (L): N 124.920 124.920 123.279 1.641 RESID 52 (L): HA 5.173 5.173 5.451 -0.278 RESID 52 (L): H 8.658 8.658 8.362 0.296 RESID 53 (D): N 124.020 124.020 124.241 -0.221 RESID 53 (D): HA 5.448 5.448 4.955 0.493 RESID 53 (D): H 8.773 8.773 9.093 -0.320 RESID 54 (K): N 126.280 126.280 124.858 1.422 RESID 54 (K): HA 3.793 3.793 3.779 0.014 RESID 54 (K): H 8.762 8.762 8.350 0.412 RESID 55 (V): N 128.630 128.630 119.730 8.900 RESID 55 (V): HA 3.900 3.900 4.175 -0.275 RESID 55 (V): H 8.630 8.630 7.729 0.901 N HA C CA CB H RESID 3 (Q): 3.568 0.328 ----- ----- ----- -0.336 RESID 4 (N): 1.186 0.145 ----- ----- ----- -0.343 RESID 5 (D): 2.772 -0.076 ----- ----- ----- -0.063 RESID 6 (F): -0.788 0.485 ----- ----- ----- 0.428 RESID 7 (V): 0.898 0.183 ----- ----- ----- -0.062 RESID 8 (D): -0.780 0.125 ----- ----- ----- -0.476 RESID 9 (S): 4.655 0.732 ----- ----- ----- -0.217 RESID 10 (Y): 0.424 0.748 ----- ----- ----- 1.232 RESID 11 (D): -0.749 0.791 ----- ----- ----- 0.302 RESID 12 (V): -3.827 0.430 ----- ----- ----- 0.346 RESID 13 (T): -0.159 0.403 ----- ----- ----- 0.068 RESID 14 (M): -2.665 -0.094 ----- ----- ----- 0.455 RESID 15 (L): 7.888 -0.524 ----- ----- ----- 0.210 RESID 16 (L): 11.206 0.653 ----- ----- ----- 0.413 RESID 17 (Q): -0.647 0.367 ----- ----- ----- -0.114 RESID 18 (D): 0.445 0.072 ----- ----- ----- -0.204 RESID 19 (D): -4.205 0.003 ----- ----- ----- 0.063 RESID 20 (D): 0.457 0.194 ----- ----- ----- -0.095 RESID 21 (G): 1.097 ----- ----- ----- ----- 0.255 RESID 22 (K): 3.039 -0.158 ----- ----- ----- 0.421 RESID 23 (Q): 1.342 0.528 ----- ----- ----- -0.163 RESID 24 (Y): -0.903 -0.082 ----- ----- ----- -0.000 RESID 25 (Y): -2.633 0.553 ----- ----- ----- -0.298 RESID 26 (E): -1.117 -0.039 ----- ----- ----- 0.326 RESID 27 (Y): 1.776 0.572 ----- ----- ----- 0.237 RESID 28 (H): -2.850 -0.057 ----- ----- ----- -0.277 RESID 29 (K): 1.640 0.450 ----- ----- ----- 0.574 RESID 30 (G): 0.805 ----- ----- ----- ----- 0.580 RESID 31 (L): 8.675 -0.140 ----- ----- ----- 1.697 RESID 32 (S): 4.385 0.291 ----- ----- ----- 0.195 RESID 33 (L): 1.548 0.174 ----- ----- ----- 1.099 RESID 34 (S): 0.467 -0.039 ----- ----- ----- 0.103 RESID 35 (D): -0.359 -0.138 ----- ----- ----- 0.281 RESID 36 (F): 0.430 0.000 ----- ----- ----- 0.204 RESID 37 (E): 1.172 -0.460 ----- ----- ----- 0.188 RESID 38 (V): -0.095 -0.103 ----- ----- ----- 0.127 RESID 39 (L): 0.014 0.162 ----- ----- ----- -0.254 RESID 40 (Y): 0.588 -0.478 ----- ----- ----- 0.253 RESID 41 (G): -0.822 ----- ----- ----- ----- -0.513 RESID 42 (N): -1.486 0.136 ----- ----- ----- -0.420 RESID 43 (T): 0.681 0.081 ----- ----- ----- -0.095 RESID 44 (A): ----- 0.440 ----- ----- ----- 0.090 RESID 45 (D): 1.154 0.216 ----- ----- ----- -0.648 RESID 46 (E): -0.023 -0.012 ----- ----- ----- -0.825 RESID 47 (I): ----- 0.127 ----- ----- ----- 0.889 RESID 48 (I): 5.032 0.138 ----- ----- ----- 0.676 RESID 49 (K): -4.197 0.702 ----- ----- ----- 0.347 RESID 50 (L): 3.341 -0.220 ----- ----- ----- 0.685 RESID 51 (R): 7.744 0.485 ----- ----- ----- 0.750 RESID 52 (L): 1.641 -0.278 ----- ----- ----- 0.296 RESID 53 (D): -0.221 0.493 ----- ----- ----- -0.320 RESID 54 (K): 1.422 0.014 ----- ----- ----- 0.412 RESID 55 (V): 8.900 -0.275 ----- ----- ----- 0.901 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 52 Average Difference: -1.199 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 57 Average Difference: -0.155 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 54 Average Difference: -0.180 +/- 0.478 ppm