For BMRB entry 19397: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 116.252 7.644 RESID 2 (C): HA 4.643 4.643 4.857 -0.214 RESID 2 (C): H 8.271 8.271 8.225 0.046 RESID 3 (V): N 128.209 128.209 115.443 12.766 RESID 3 (V): HA 4.225 4.225 4.708 -0.483 RESID 3 (V): H 8.930 8.930 7.799 1.131 RESID 4 (H): N 126.227 126.227 120.258 5.969 RESID 4 (H): HA 5.364 5.364 5.047 0.317 RESID 4 (H): H 8.723 8.723 8.511 0.212 RESID 5 (V): N 122.706 122.706 114.539 8.167 RESID 5 (V): HA 4.636 4.636 5.233 -0.597 RESID 5 (V): H 9.400 9.400 8.424 0.976 RESID 6 (R): N 130.121 130.121 123.470 6.651 RESID 6 (R): HA 4.992 4.992 4.811 0.181 RESID 6 (R): H 8.874 8.874 8.360 0.514 RESID 7 (S): N 117.297 117.297 114.302 2.995 RESID 7 (S): HA 5.085 5.085 4.285 0.800 RESID 7 (S): H 8.936 8.936 8.500 0.436 RESID 10 (W): HA 4.745 4.745 4.971 -0.226 RESID 10 (W): H 7.235 7.235 8.375 -1.140 RESID 11 (D): N 117.787 117.787 118.681 -0.894 RESID 11 (D): HA 4.791 4.791 4.837 -0.046 RESID 11 (D): H 7.665 7.665 7.727 -0.062 RESID 13 (M): N 122.940 122.940 115.616 7.324 RESID 13 (M): HA 4.858 4.858 4.849 0.009 RESID 13 (M): H 8.827 8.827 8.408 0.419 RESID 14 (T): N 121.214 121.214 113.711 7.503 RESID 14 (T): HA 5.262 5.262 4.623 0.639 RESID 14 (T): H 8.273 8.273 8.145 0.128 RESID 16 (D): N 122.962 122.962 127.017 -4.055 RESID 16 (D): HA 4.621 4.621 4.504 0.117 RESID 16 (D): H 8.719 8.719 8.231 0.488 RESID 17 (A): N 118.368 118.368 123.080 -4.712 RESID 17 (A): HA 5.131 5.131 4.401 0.730 RESID 17 (A): H 8.670 8.670 8.165 0.505 RESID 18 (N): N 123.103 123.103 120.120 2.983 RESID 20 (Y): N 128.229 128.229 122.178 6.051 RESID 20 (Y): HA 4.588 4.588 4.537 0.051 RESID 20 (Y): H 7.004 7.004 8.492 -1.488 RESID 21 (D): HA 4.671 4.671 4.889 -0.218 RESID 21 (D): H 7.590 7.590 8.388 -0.798 RESID 23 (V): N 123.649 123.649 119.575 4.074 RESID 23 (V): HA 3.415 3.415 3.955 -0.540 RESID 23 (V): H 8.753 8.753 7.567 1.186 RESID 25 (K): N 119.120 119.120 118.820 0.300 RESID 25 (K): HA 3.871 3.871 4.084 -0.213 RESID 25 (K): H 7.760 7.760 7.517 0.243 RESID 26 (I): N 117.483 117.483 119.578 -2.095 RESID 26 (I): HA 3.508 3.508 3.887 -0.379 RESID 26 (I): H 7.324 7.324 7.640 -0.316 RESID 27 (K): N 119.349 119.349 118.957 0.392 RESID 27 (K): HA 4.400 4.400 4.107 0.293 RESID 27 (K): H 7.665 7.665 8.119 -0.454 RESID 28 (E): N 121.785 121.785 118.532 3.253 RESID 28 (E): HA 3.770 3.770 4.089 -0.319 RESID 28 (E): H 8.379 8.379 7.860 0.519 RESID 29 (H): N 122.422 122.422 116.246 6.176 RESID 29 (H): HA 4.203 4.203 4.414 -0.211 RESID 29 (H): H 7.590 7.590 7.683 -0.093 RESID 30 (V): N 121.437 121.437 116.384 5.053 RESID 30 (V): HA 3.477 3.477 4.119 -0.642 RESID 30 (V): H 8.412 8.412 7.269 1.143 RESID 32 (S): N 121.037 121.037 116.625 4.412 RESID 33 (K): N 125.831 125.831 118.069 7.762 RESID 33 (K): HA 3.757 3.757 4.405 -0.648 RESID 33 (K): H 8.918 8.918 8.382 0.536 RESID 34 (T): N 116.691 116.691 112.039 4.652 RESID 34 (T): HA 4.111 4.111 4.148 -0.037 RESID 34 (T): H 7.961 7.961 7.673 0.288 RESID 35 (K): N 117.623 117.623 119.581 -1.958 RESID 35 (K): HA 4.352 4.352 4.245 0.107 RESID 35 (K): H 7.064 7.064 8.124 -1.060 RESID 36 (V): N 125.248 125.248 120.741 4.507 RESID 36 (V): HA 3.770 3.770 4.370 -0.600 RESID 36 (V): H 7.918 7.918 7.499 0.419 RESID 38 (V): HA 4.078 4.078 3.940 0.138 RESID 38 (V): H 8.409 8.409 8.055 0.354 RESID 39 (Q): N 115.805 115.805 122.237 -6.432 RESID 39 (Q): HA 4.162 4.162 4.379 -0.217 RESID 39 (Q): H 8.793 8.793 8.662 0.131 RESID 40 (D): N 120.069 120.069 118.255 1.814 RESID 40 (D): HA 4.769 4.769 4.371 0.398 RESID 40 (D): H 7.590 7.590 8.196 -0.606 RESID 41 (Q): N 117.974 117.974 118.485 -0.511 RESID 41 (Q): HA 4.453 4.453 4.472 -0.019 RESID 41 (Q): H 7.046 7.046 8.111 -1.065 RESID 42 (V): N 123.686 123.686 119.945 3.741 RESID 42 (V): HA 4.175 4.175 4.586 -0.411 RESID 42 (V): H 8.842 8.842 8.690 0.152 RESID 43 (L): N 126.600 126.600 122.583 4.017 RESID 43 (L): HA 5.450 5.450 4.743 0.707 RESID 43 (L): H 9.208 9.208 8.031 1.177 RESID 44 (L): N 120.515 120.515 122.942 -2.427 RESID 44 (L): HA 5.178 5.178 5.318 -0.140 RESID 44 (L): H 9.107 9.107 8.251 0.856 RESID 45 (L): N 124.199 124.199 123.085 1.114 RESID 45 (L): HA 4.706 4.706 4.527 0.179 RESID 45 (L): H 8.551 8.551 8.736 -0.185 RESID 48 (K): N 124.618 124.618 119.247 5.371 RESID 48 (K): HA 4.339 4.339 4.660 -0.321 RESID 48 (K): H 7.982 7.982 7.766 0.216 RESID 49 (I): N 126.507 126.507 120.807 5.700 RESID 49 (I): HA 4.018 4.018 4.730 -0.712 RESID 49 (I): H 8.399 8.399 8.298 0.101 RESID 50 (L): N 128.139 128.139 129.780 -1.641 RESID 50 (L): HA 4.126 4.126 4.569 -0.443 RESID 50 (L): H 8.652 8.652 8.673 -0.021 RESID 51 (K): N 123.009 123.009 122.503 0.506 RESID 51 (K): HA 4.714 4.714 4.290 0.423 RESID 51 (K): H 8.132 8.132 8.541 -0.409 RESID 56 (L): N 123.359 123.359 122.139 1.220 RESID 56 (L): HA 4.188 4.188 4.579 -0.391 RESID 56 (L): H 8.627 8.627 7.783 0.844 RESID 57 (S): N 113.706 113.706 114.605 -0.899 RESID 57 (S): HA 4.265 4.265 4.127 0.138 RESID 57 (S): H 8.719 8.719 8.354 0.365 RESID 59 (Y): N 120.883 120.883 120.943 -0.060 RESID 59 (Y): HA 4.536 4.536 4.588 -0.052 RESID 59 (Y): H 7.737 7.737 7.998 -0.261 RESID 61 (I): N 117.591 117.591 116.703 0.888 RESID 61 (I): HA 4.099 4.099 4.389 -0.290 RESID 61 (I): H 6.997 6.997 7.520 -0.523 RESID 64 (E): N 126.670 126.670 120.850 5.820 RESID 64 (E): HA 4.559 4.559 4.560 -0.001 RESID 64 (E): H 8.132 8.132 8.523 -0.391 RESID 67 (I): N 121.803 121.803 114.145 7.658 RESID 67 (I): HA 4.497 4.497 4.539 -0.042 RESID 67 (I): H 8.488 8.488 8.515 -0.027 RESID 68 (H): N 124.455 124.455 123.558 0.897 RESID 68 (H): HA 5.131 5.131 5.583 -0.452 RESID 68 (H): H 8.425 8.425 8.532 -0.107 RESID 69 (L): N 122.823 122.823 125.397 -2.574 RESID 69 (L): HA 5.317 5.317 5.079 0.238 RESID 69 (L): H 9.322 9.322 9.014 0.308 RESID 70 (T): N 118.743 118.743 111.503 7.240 RESID 70 (T): HA 5.009 5.009 4.662 0.347 RESID 70 (T): H 9.107 9.107 8.127 0.980 RESID 71 (L): N 126.880 126.880 124.249 2.631 RESID 71 (L): HA 5.363 5.363 4.652 0.711 RESID 71 (L): H 8.829 8.829 8.273 0.556 RESID 72 (K): N 128.792 128.792 122.882 5.910 RESID 72 (K): HA 4.683 4.683 4.594 0.089 RESID 72 (K): H 9.570 9.570 8.853 0.717 RESID 73 (V): N 120.771 120.771 116.490 4.281 RESID 73 (V): HA 4.807 4.807 4.419 0.388 RESID 73 (V): H 8.488 8.488 8.233 0.255 RESID 74 (V): N 127.859 127.859 119.042 8.817 RESID 74 (V): HA 3.956 3.956 4.478 -0.522 RESID 74 (V): H 8.715 8.715 8.166 0.549 N HA C CA CB H RESID 3 (V): 12.766 -0.483 ----- ----- ----- 1.131 RESID 4 (H): 5.969 0.317 ----- ----- ----- 0.212 RESID 5 (V): 8.167 -0.597 ----- ----- ----- 0.976 RESID 6 (R): 6.651 0.181 ----- ----- ----- 0.514 RESID 7 (S): 2.995 0.800 ----- ----- ----- 0.436 RESID 10 (W): ----- -0.226 ----- ----- ----- -1.140 RESID 11 (D): -0.894 -0.046 ----- ----- ----- -0.062 RESID 13 (M): 7.324 0.009 ----- ----- ----- 0.419 RESID 14 (T): 7.503 0.639 ----- ----- ----- 0.128 RESID 16 (D): -4.055 0.117 ----- ----- ----- 0.488 RESID 17 (A): -4.712 0.730 ----- ----- ----- 0.505 RESID 18 (N): 2.983 ----- ----- ----- ----- ----- RESID 20 (Y): 6.051 0.051 ----- ----- ----- -1.488 RESID 21 (D): ----- -0.218 ----- ----- ----- -0.798 RESID 23 (V): 4.074 -0.540 ----- ----- ----- 1.186 RESID 25 (K): 0.300 -0.213 ----- ----- ----- 0.243 RESID 26 (I): -2.095 -0.379 ----- ----- ----- -0.316 RESID 27 (K): 0.392 0.293 ----- ----- ----- -0.454 RESID 28 (E): 3.253 -0.319 ----- ----- ----- 0.519 RESID 29 (H): 6.176 -0.211 ----- ----- ----- -0.093 RESID 30 (V): 5.053 -0.642 ----- ----- ----- 1.143 RESID 32 (S): 4.412 ----- ----- ----- ----- ----- RESID 33 (K): 7.762 -0.648 ----- ----- ----- 0.536 RESID 34 (T): 4.652 -0.037 ----- ----- ----- 0.288 RESID 35 (K): -1.958 0.107 ----- ----- ----- -1.060 RESID 36 (V): 4.507 -0.600 ----- ----- ----- 0.419 RESID 38 (V): ----- 0.138 ----- ----- ----- 0.354 RESID 39 (Q): -6.432 -0.217 ----- ----- ----- 0.131 RESID 40 (D): 1.814 0.398 ----- ----- ----- -0.606 RESID 41 (Q): -0.511 -0.019 ----- ----- ----- -1.065 RESID 42 (V): 3.741 -0.411 ----- ----- ----- 0.152 RESID 43 (L): 4.017 0.707 ----- ----- ----- 1.177 RESID 44 (L): -2.427 -0.140 ----- ----- ----- 0.856 RESID 45 (L): 1.114 0.179 ----- ----- ----- -0.185 RESID 48 (K): 5.371 -0.321 ----- ----- ----- 0.216 RESID 49 (I): 5.700 -0.712 ----- ----- ----- 0.101 RESID 50 (L): -1.641 -0.443 ----- ----- ----- -0.021 RESID 51 (K): 0.506 0.423 ----- ----- ----- -0.409 RESID 56 (L): 1.220 -0.391 ----- ----- ----- 0.844 RESID 57 (S): -0.899 0.138 ----- ----- ----- 0.365 RESID 59 (Y): -0.060 -0.052 ----- ----- ----- -0.261 RESID 61 (I): 0.888 -0.290 ----- ----- ----- -0.523 RESID 64 (E): 5.820 -0.001 ----- ----- ----- -0.391 RESID 67 (I): 7.658 -0.042 ----- ----- ----- -0.027 RESID 68 (H): 0.897 -0.452 ----- ----- ----- -0.107 RESID 69 (L): -2.574 0.238 ----- ----- ----- 0.308 RESID 70 (T): 7.240 0.347 ----- ----- ----- 0.980 RESID 71 (L): 2.631 0.711 ----- ----- ----- 0.556 RESID 72 (K): 5.910 0.089 ----- ----- ----- 0.717 RESID 73 (V): 4.281 0.388 ----- ----- ----- 0.255 RESID 74 (V): 8.817 -0.522 ----- ----- ----- 0.549 DATA CS_STAT_INFO N RMS: 5.016 ppm Count: 49 Average Difference: -3.020 +/- 4.046 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 50 Average Difference: 0.048 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 50 Average Difference: -0.155 +/- 0.623 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 117.283 6.613 RESID 2 (C): HA 4.643 4.643 4.859 -0.216 RESID 2 (C): H 8.271 8.271 8.569 -0.298 RESID 3 (V): N 128.209 128.209 118.382 9.827 RESID 3 (V): HA 4.225 4.225 4.189 0.036 RESID 3 (V): H 8.930 8.930 7.977 0.953 RESID 4 (H): N 126.227 126.227 121.026 5.201 RESID 4 (H): HA 5.364 5.364 4.935 0.429 RESID 4 (H): H 8.723 8.723 8.324 0.399 RESID 5 (V): N 122.706 122.706 120.294 2.412 RESID 5 (V): HA 4.636 4.636 5.082 -0.446 RESID 5 (V): H 9.400 9.400 8.568 0.832 RESID 6 (R): N 130.121 130.121 126.178 3.943 RESID 6 (R): HA 4.992 4.992 4.654 0.338 RESID 6 (R): H 8.874 8.874 7.754 1.120 RESID 7 (S): N 117.297 117.297 116.716 0.581 RESID 7 (S): HA 5.085 5.085 4.352 0.733 RESID 7 (S): H 8.936 8.936 8.550 0.386 RESID 10 (W): HA 4.745 4.745 4.880 -0.135 RESID 10 (W): H 7.235 7.235 8.363 -1.128 RESID 11 (D): N 117.787 117.787 119.971 -2.184 RESID 11 (D): HA 4.791 4.791 4.933 -0.142 RESID 11 (D): H 7.665 7.665 7.838 -0.173 RESID 13 (M): N 122.940 122.940 118.349 4.591 RESID 13 (M): HA 4.858 4.858 4.822 0.036 RESID 13 (M): H 8.827 8.827 8.468 0.359 RESID 14 (T): N 121.214 121.214 118.352 2.862 RESID 14 (T): HA 5.262 5.262 4.532 0.730 RESID 14 (T): H 8.273 8.273 8.109 0.164 RESID 16 (D): N 122.962 122.962 125.825 -2.863 RESID 16 (D): HA 4.621 4.621 4.700 -0.080 RESID 16 (D): H 8.719 8.719 8.055 0.664 RESID 17 (A): N 118.368 118.368 122.180 -3.812 RESID 17 (A): HA 5.131 5.131 4.580 0.551 RESID 17 (A): H 8.670 8.670 8.306 0.364 RESID 18 (N): N 123.103 123.103 118.958 4.145 RESID 20 (Y): N 128.229 128.229 123.623 4.606 RESID 20 (Y): HA 4.588 4.588 4.624 -0.036 RESID 20 (Y): H 7.004 7.004 8.296 -1.292 RESID 21 (D): HA 4.671 4.671 5.025 -0.354 RESID 21 (D): H 7.590 7.590 8.123 -0.533 RESID 23 (V): N 123.649 123.649 119.848 3.801 RESID 23 (V): HA 3.415 3.415 3.951 -0.536 RESID 23 (V): H 8.753 8.753 7.885 0.868 RESID 25 (K): N 119.120 119.120 119.432 -0.312 RESID 25 (K): HA 3.871 3.871 4.007 -0.136 RESID 25 (K): H 7.760 7.760 7.489 0.271 RESID 26 (I): N 117.483 117.483 120.076 -2.593 RESID 26 (I): HA 3.508 3.508 3.894 -0.386 RESID 26 (I): H 7.324 7.324 7.722 -0.398 RESID 27 (K): N 119.349 119.349 118.895 0.454 RESID 27 (K): HA 4.400 4.400 4.061 0.339 RESID 27 (K): H 7.665 7.665 8.232 -0.567 RESID 28 (E): N 121.785 121.785 118.187 3.598 RESID 28 (E): HA 3.770 3.770 4.064 -0.294 RESID 28 (E): H 8.379 8.379 7.838 0.541 RESID 29 (H): N 122.422 122.422 115.514 6.908 RESID 29 (H): HA 4.203 4.203 4.414 -0.211 RESID 29 (H): H 7.590 7.590 7.631 -0.041 RESID 30 (V): N 121.437 121.437 116.516 4.921 RESID 30 (V): HA 3.477 3.477 4.061 -0.584 RESID 30 (V): H 8.412 8.412 7.280 1.132 RESID 32 (S): N 121.037 121.037 118.490 2.547 RESID 33 (K): N 125.831 125.831 117.840 7.991 RESID 33 (K): HA 3.757 3.757 4.343 -0.586 RESID 33 (K): H 8.918 8.918 8.259 0.659 RESID 34 (T): N 116.691 116.691 112.326 4.365 RESID 34 (T): HA 4.111 4.111 4.072 0.039 RESID 34 (T): H 7.961 7.961 7.963 -0.002 RESID 35 (K): N 117.623 117.623 119.404 -1.781 RESID 35 (K): HA 4.352 4.352 4.216 0.136 RESID 35 (K): H 7.064 7.064 8.060 -0.996 RESID 36 (V): N 125.248 125.248 120.883 4.365 RESID 36 (V): HA 3.770 3.770 4.157 -0.387 RESID 36 (V): H 7.918 7.918 7.502 0.416 RESID 38 (V): HA 4.078 4.078 4.385 -0.307 RESID 38 (V): H 8.409 8.409 7.398 1.011 RESID 39 (Q): N 115.805 115.805 126.443 -10.638 RESID 39 (Q): HA 4.162 4.162 4.160 0.002 RESID 39 (Q): H 8.793 8.793 8.404 0.389 RESID 40 (D): N 120.069 120.069 114.050 6.019 RESID 40 (D): HA 4.769 4.769 4.959 -0.190 RESID 40 (D): H 7.590 7.590 8.392 -0.802 RESID 41 (Q): N 117.974 117.974 120.119 -2.145 RESID 41 (Q): HA 4.453 4.453 4.626 -0.173 RESID 41 (Q): H 7.046 7.046 7.836 -0.790 RESID 42 (V): N 123.686 123.686 120.226 3.460 RESID 42 (V): HA 4.175 4.175 4.622 -0.447 RESID 42 (V): H 8.842 8.842 8.511 0.331 RESID 43 (L): N 126.600 126.600 121.913 4.687 RESID 43 (L): HA 5.450 5.450 4.749 0.701 RESID 43 (L): H 9.208 9.208 7.925 1.283 RESID 44 (L): N 120.515 120.515 121.247 -0.732 RESID 44 (L): HA 5.178 5.178 5.013 0.165 RESID 44 (L): H 9.107 9.107 8.532 0.575 RESID 45 (L): N 124.199 124.199 125.104 -0.905 RESID 45 (L): HA 4.706 4.706 4.675 0.031 RESID 45 (L): H 8.551 8.551 8.533 0.018 RESID 48 (K): N 124.618 124.618 116.657 7.961 RESID 48 (K): HA 4.339 4.339 4.583 -0.244 RESID 48 (K): H 7.982 7.982 7.524 0.458 RESID 49 (I): N 126.507 126.507 120.785 5.722 RESID 49 (I): HA 4.018 4.018 4.678 -0.660 RESID 49 (I): H 8.399 8.399 8.435 -0.036 RESID 50 (L): N 128.139 128.139 127.883 0.256 RESID 50 (L): HA 4.126 4.126 4.522 -0.396 RESID 50 (L): H 8.652 8.652 8.548 0.104 RESID 51 (K): N 123.009 123.009 121.873 1.136 RESID 51 (K): HA 4.714 4.714 4.805 -0.091 RESID 51 (K): H 8.132 8.132 8.422 -0.290 RESID 56 (L): N 123.359 123.359 121.492 1.867 RESID 56 (L): HA 4.188 4.188 4.390 -0.202 RESID 56 (L): H 8.627 8.627 8.157 0.470 RESID 57 (S): N 113.706 113.706 113.689 0.017 RESID 57 (S): HA 4.265 4.265 4.699 -0.434 RESID 57 (S): H 8.719 8.719 7.701 1.018 RESID 59 (Y): N 120.883 120.883 119.314 1.569 RESID 59 (Y): HA 4.536 4.536 4.612 -0.076 RESID 59 (Y): H 7.737 7.737 7.998 -0.261 RESID 61 (I): N 117.591 117.591 118.097 -0.506 RESID 61 (I): HA 4.099 4.099 4.698 -0.599 RESID 61 (I): H 6.997 6.997 7.831 -0.834 RESID 64 (E): N 126.670 126.670 120.479 6.191 RESID 64 (E): HA 4.559 4.559 4.445 0.114 RESID 64 (E): H 8.132 8.132 8.462 -0.330 RESID 67 (I): N 121.803 121.803 116.737 5.066 RESID 67 (I): HA 4.497 4.497 4.440 0.057 RESID 67 (I): H 8.488 8.488 8.420 0.068 RESID 68 (H): N 124.455 124.455 123.884 0.571 RESID 68 (H): HA 5.131 5.131 5.647 -0.516 RESID 68 (H): H 8.425 8.425 8.426 -0.001 RESID 69 (L): N 122.823 122.823 123.705 -0.882 RESID 69 (L): HA 5.317 5.317 5.119 0.198 RESID 69 (L): H 9.322 9.322 8.755 0.567 RESID 70 (T): N 118.743 118.743 111.078 7.665 RESID 70 (T): HA 5.009 5.009 4.899 0.110 RESID 70 (T): H 9.107 9.107 8.117 0.990 RESID 71 (L): N 126.880 126.880 119.892 6.988 RESID 71 (L): HA 5.363 5.363 4.840 0.523 RESID 71 (L): H 8.829 8.829 8.049 0.780 RESID 72 (K): N 128.792 128.792 119.926 8.866 RESID 72 (K): HA 4.683 4.683 4.720 -0.037 RESID 72 (K): H 9.570 9.570 8.744 0.826 RESID 73 (V): N 120.771 120.771 122.679 -1.908 RESID 73 (V): HA 4.807 4.807 4.665 0.142 RESID 73 (V): H 8.488 8.488 8.533 -0.045 RESID 74 (V): N 127.859 127.859 122.487 5.372 RESID 74 (V): HA 3.956 3.956 4.602 -0.646 RESID 74 (V): H 8.715 8.715 8.373 0.342 N HA C CA CB H RESID 3 (V): 9.827 0.036 ----- ----- ----- 0.953 RESID 4 (H): 5.201 0.429 ----- ----- ----- 0.399 RESID 5 (V): 2.412 -0.446 ----- ----- ----- 0.832 RESID 6 (R): 3.943 0.338 ----- ----- ----- 1.120 RESID 7 (S): 0.581 0.733 ----- ----- ----- 0.386 RESID 10 (W): ----- -0.135 ----- ----- ----- -1.128 RESID 11 (D): -2.184 -0.142 ----- ----- ----- -0.173 RESID 13 (M): 4.591 0.036 ----- ----- ----- 0.359 RESID 14 (T): 2.862 0.730 ----- ----- ----- 0.164 RESID 16 (D): -2.863 -0.080 ----- ----- ----- 0.664 RESID 17 (A): -3.812 0.551 ----- ----- ----- 0.364 RESID 18 (N): 4.145 ----- ----- ----- ----- ----- RESID 20 (Y): 4.606 -0.036 ----- ----- ----- -1.292 RESID 21 (D): ----- -0.354 ----- ----- ----- -0.533 RESID 23 (V): 3.801 -0.536 ----- ----- ----- 0.868 RESID 25 (K): -0.312 -0.136 ----- ----- ----- 0.271 RESID 26 (I): -2.593 -0.386 ----- ----- ----- -0.398 RESID 27 (K): 0.454 0.339 ----- ----- ----- -0.567 RESID 28 (E): 3.598 -0.294 ----- ----- ----- 0.541 RESID 29 (H): 6.908 -0.211 ----- ----- ----- -0.041 RESID 30 (V): 4.921 -0.584 ----- ----- ----- 1.132 RESID 32 (S): 2.547 ----- ----- ----- ----- ----- RESID 33 (K): 7.991 -0.586 ----- ----- ----- 0.659 RESID 34 (T): 4.365 0.039 ----- ----- ----- -0.002 RESID 35 (K): -1.781 0.136 ----- ----- ----- -0.996 RESID 36 (V): 4.365 -0.387 ----- ----- ----- 0.416 RESID 38 (V): ----- -0.307 ----- ----- ----- 1.011 RESID 39 (Q): -10.638 0.002 ----- ----- ----- 0.389 RESID 40 (D): 6.019 -0.190 ----- ----- ----- -0.802 RESID 41 (Q): -2.145 -0.173 ----- ----- ----- -0.790 RESID 42 (V): 3.460 -0.447 ----- ----- ----- 0.331 RESID 43 (L): 4.687 0.701 ----- ----- ----- 1.283 RESID 44 (L): -0.732 0.165 ----- ----- ----- 0.575 RESID 45 (L): -0.905 0.031 ----- ----- ----- 0.018 RESID 48 (K): 7.961 -0.244 ----- ----- ----- 0.458 RESID 49 (I): 5.722 -0.660 ----- ----- ----- -0.036 RESID 50 (L): 0.256 -0.396 ----- ----- ----- 0.104 RESID 51 (K): 1.136 -0.091 ----- ----- ----- -0.290 RESID 56 (L): 1.867 -0.202 ----- ----- ----- 0.470 RESID 57 (S): 0.017 -0.434 ----- ----- ----- 1.018 RESID 59 (Y): 1.569 -0.076 ----- ----- ----- -0.261 RESID 61 (I): -0.506 -0.599 ----- ----- ----- -0.834 RESID 64 (E): 6.191 0.114 ----- ----- ----- -0.330 RESID 67 (I): 5.066 0.057 ----- ----- ----- 0.068 RESID 68 (H): 0.571 -0.516 ----- ----- ----- -0.001 RESID 69 (L): -0.882 0.198 ----- ----- ----- 0.567 RESID 70 (T): 7.665 0.110 ----- ----- ----- 0.990 RESID 71 (L): 6.988 0.523 ----- ----- ----- 0.780 RESID 72 (K): 8.866 -0.037 ----- ----- ----- 0.826 RESID 73 (V): -1.908 0.142 ----- ----- ----- -0.045 RESID 74 (V): 5.372 -0.646 ----- ----- ----- 0.342 DATA CS_STAT_INFO N RMS: 4.692 ppm Count: 49 Average Difference: -2.569 +/- 3.967 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 50 Average Difference: 0.083 +/- 0.364 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: 0.654 ppm Count: 50 Average Difference: -0.191 +/- 0.632 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 116.951 6.945 RESID 2 (C): HA 4.643 4.643 4.849 -0.206 RESID 2 (C): H 8.271 8.271 8.448 -0.177 RESID 3 (V): N 128.209 128.209 115.923 12.286 RESID 3 (V): HA 4.225 4.225 4.585 -0.360 RESID 3 (V): H 8.930 8.930 7.924 1.006 RESID 4 (H): N 126.227 126.227 121.463 4.764 RESID 4 (H): HA 5.364 5.364 5.085 0.279 RESID 4 (H): H 8.723 8.723 8.599 0.124 RESID 5 (V): N 122.706 122.706 116.836 5.870 RESID 5 (V): HA 4.636 4.636 5.049 -0.413 RESID 5 (V): H 9.400 9.400 8.404 0.996 RESID 6 (R): N 130.121 130.121 124.112 6.009 RESID 6 (R): HA 4.992 4.992 4.671 0.321 RESID 6 (R): H 8.874 8.874 8.421 0.453 RESID 7 (S): N 117.297 117.297 113.588 3.709 RESID 7 (S): HA 5.085 5.085 4.276 0.809 RESID 7 (S): H 8.936 8.936 8.440 0.496 RESID 10 (W): HA 4.745 4.745 5.051 -0.306 RESID 10 (W): H 7.235 7.235 8.548 -1.313 RESID 11 (D): N 117.787 117.787 119.463 -1.676 RESID 11 (D): HA 4.791 4.791 4.685 0.106 RESID 11 (D): H 7.665 7.665 7.103 0.562 RESID 13 (M): N 122.940 122.940 116.780 6.160 RESID 13 (M): HA 4.858 4.858 4.967 -0.109 RESID 13 (M): H 8.827 8.827 8.351 0.476 RESID 14 (T): N 121.214 121.214 114.260 6.954 RESID 14 (T): HA 5.262 5.262 4.550 0.712 RESID 14 (T): H 8.273 8.273 8.187 0.086 RESID 16 (D): N 122.962 122.962 125.215 -2.253 RESID 16 (D): HA 4.621 4.621 4.707 -0.086 RESID 16 (D): H 8.719 8.719 7.764 0.955 RESID 17 (A): N 118.368 118.368 123.511 -5.143 RESID 17 (A): HA 5.131 5.131 4.596 0.535 RESID 17 (A): H 8.670 8.670 8.198 0.472 RESID 18 (N): N 123.103 123.103 121.590 1.513 RESID 20 (Y): N 128.229 128.229 123.709 4.520 RESID 20 (Y): HA 4.588 4.588 4.560 0.028 RESID 20 (Y): H 7.004 7.004 8.454 -1.450 RESID 21 (D): HA 4.671 4.671 4.967 -0.296 RESID 21 (D): H 7.590 7.590 7.971 -0.381 RESID 23 (V): N 123.649 123.649 118.418 5.231 RESID 23 (V): HA 3.415 3.415 4.030 -0.615 RESID 23 (V): H 8.753 8.753 8.001 0.752 RESID 25 (K): N 119.120 119.120 119.180 -0.060 RESID 25 (K): HA 3.871 3.871 4.062 -0.191 RESID 25 (K): H 7.760 7.760 7.485 0.275 RESID 26 (I): N 117.483 117.483 120.183 -2.700 RESID 26 (I): HA 3.508 3.508 3.926 -0.418 RESID 26 (I): H 7.324 7.324 7.516 -0.192 RESID 27 (K): N 119.349 119.349 119.513 -0.164 RESID 27 (K): HA 4.400 4.400 4.055 0.345 RESID 27 (K): H 7.665 7.665 8.148 -0.483 RESID 28 (E): N 121.785 121.785 117.333 4.452 RESID 28 (E): HA 3.770 3.770 4.105 -0.335 RESID 28 (E): H 8.379 8.379 7.778 0.601 RESID 29 (H): N 122.422 122.422 115.654 6.768 RESID 29 (H): HA 4.203 4.203 4.396 -0.193 RESID 29 (H): H 7.590 7.590 7.601 -0.011 RESID 30 (V): N 121.437 121.437 115.422 6.015 RESID 30 (V): HA 3.477 3.477 3.891 -0.414 RESID 30 (V): H 8.412 8.412 7.247 1.165 RESID 32 (S): N 121.037 121.037 118.930 2.107 RESID 33 (K): N 125.831 125.831 117.049 8.782 RESID 33 (K): HA 3.757 3.757 4.466 -0.709 RESID 33 (K): H 8.918 8.918 8.312 0.606 RESID 34 (T): N 116.691 116.691 113.520 3.171 RESID 34 (T): HA 4.111 4.111 4.081 0.030 RESID 34 (T): H 7.961 7.961 7.402 0.559 RESID 35 (K): N 117.623 117.623 119.424 -1.801 RESID 35 (K): HA 4.352 4.352 4.222 0.130 RESID 35 (K): H 7.064 7.064 8.114 -1.050 RESID 36 (V): N 125.248 125.248 120.087 5.161 RESID 36 (V): HA 3.770 3.770 4.356 -0.586 RESID 36 (V): H 7.918 7.918 7.498 0.420 RESID 38 (V): HA 4.078 4.078 4.208 -0.130 RESID 38 (V): H 8.409 8.409 7.397 1.012 RESID 39 (Q): N 115.805 115.805 126.566 -10.761 RESID 39 (Q): HA 4.162 4.162 4.227 -0.065 RESID 39 (Q): H 8.793 8.793 8.506 0.287 RESID 40 (D): N 120.069 120.069 114.707 5.362 RESID 40 (D): HA 4.769 4.769 5.120 -0.351 RESID 40 (D): H 7.590 7.590 8.369 -0.779 RESID 41 (Q): N 117.974 117.974 119.167 -1.193 RESID 41 (Q): HA 4.453 4.453 4.529 -0.076 RESID 41 (Q): H 7.046 7.046 8.000 -0.954 RESID 42 (V): N 123.686 123.686 120.340 3.346 RESID 42 (V): HA 4.175 4.175 4.587 -0.412 RESID 42 (V): H 8.842 8.842 8.413 0.429 RESID 43 (L): N 126.600 126.600 123.365 3.235 RESID 43 (L): HA 5.450 5.450 4.724 0.726 RESID 43 (L): H 9.208 9.208 8.488 0.720 RESID 44 (L): N 120.515 120.515 123.738 -3.223 RESID 44 (L): HA 5.178 5.178 5.146 0.032 RESID 44 (L): H 9.107 9.107 8.185 0.922 RESID 45 (L): N 124.199 124.199 123.356 0.843 RESID 45 (L): HA 4.706 4.706 4.617 0.089 RESID 45 (L): H 8.551 8.551 8.325 0.226 RESID 48 (K): N 124.618 124.618 117.436 7.182 RESID 48 (K): HA 4.339 4.339 4.536 -0.197 RESID 48 (K): H 7.982 7.982 7.540 0.442 RESID 49 (I): N 126.507 126.507 120.882 5.625 RESID 49 (I): HA 4.018 4.018 4.593 -0.575 RESID 49 (I): H 8.399 8.399 8.294 0.105 RESID 50 (L): N 128.139 128.139 129.344 -1.205 RESID 50 (L): HA 4.126 4.126 4.522 -0.396 RESID 50 (L): H 8.652 8.652 8.629 0.023 RESID 51 (K): N 123.009 123.009 122.696 0.313 RESID 51 (K): HA 4.714 4.714 4.702 0.012 RESID 51 (K): H 8.132 8.132 8.437 -0.305 RESID 56 (L): N 123.359 123.359 115.077 8.282 RESID 56 (L): HA 4.188 4.188 4.587 -0.399 RESID 56 (L): H 8.627 8.627 7.940 0.687 RESID 57 (S): N 113.706 113.706 115.008 -1.302 RESID 57 (S): HA 4.265 4.265 4.129 0.136 RESID 57 (S): H 8.719 8.719 8.365 0.354 RESID 59 (Y): N 120.883 120.883 121.788 -0.905 RESID 59 (Y): HA 4.536 4.536 4.446 0.090 RESID 59 (Y): H 7.737 7.737 7.735 0.002 RESID 61 (I): N 117.591 117.591 117.465 0.126 RESID 61 (I): HA 4.099 4.099 4.520 -0.421 RESID 61 (I): H 6.997 6.997 7.953 -0.956 RESID 64 (E): N 126.670 126.670 122.334 4.336 RESID 64 (E): HA 4.559 4.559 4.483 0.076 RESID 64 (E): H 8.132 8.132 8.593 -0.461 RESID 67 (I): N 121.803 121.803 118.274 3.529 RESID 67 (I): HA 4.497 4.497 4.448 0.049 RESID 67 (I): H 8.488 8.488 7.823 0.665 RESID 68 (H): N 124.455 124.455 123.988 0.467 RESID 68 (H): HA 5.131 5.131 5.207 -0.076 RESID 68 (H): H 8.425 8.425 8.378 0.047 RESID 69 (L): N 122.823 122.823 125.241 -2.418 RESID 69 (L): HA 5.317 5.317 4.723 0.594 RESID 69 (L): H 9.322 9.322 8.711 0.610 RESID 70 (T): N 118.743 118.743 111.800 6.943 RESID 70 (T): HA 5.009 5.009 4.630 0.379 RESID 70 (T): H 9.107 9.107 8.113 0.994 RESID 71 (L): N 126.880 126.880 121.926 4.954 RESID 71 (L): HA 5.363 5.363 4.664 0.699 RESID 71 (L): H 8.829 8.829 8.158 0.671 RESID 72 (K): N 128.792 128.792 122.460 6.332 RESID 72 (K): HA 4.683 4.683 4.789 -0.106 RESID 72 (K): H 9.570 9.570 8.792 0.778 RESID 73 (V): N 120.771 120.771 122.544 -1.773 RESID 73 (V): HA 4.807 4.807 4.846 -0.039 RESID 73 (V): H 8.488 8.488 8.454 0.034 RESID 74 (V): N 127.859 127.859 125.835 2.024 RESID 74 (V): HA 3.956 3.956 4.471 -0.515 RESID 74 (V): H 8.715 8.715 8.398 0.317 N HA C CA CB H RESID 3 (V): 12.286 -0.360 ----- ----- ----- 1.006 RESID 4 (H): 4.764 0.279 ----- ----- ----- 0.124 RESID 5 (V): 5.870 -0.413 ----- ----- ----- 0.996 RESID 6 (R): 6.009 0.321 ----- ----- ----- 0.453 RESID 7 (S): 3.709 0.809 ----- ----- ----- 0.496 RESID 10 (W): ----- -0.306 ----- ----- ----- -1.313 RESID 11 (D): -1.676 0.106 ----- ----- ----- 0.562 RESID 13 (M): 6.160 -0.109 ----- ----- ----- 0.476 RESID 14 (T): 6.954 0.712 ----- ----- ----- 0.086 RESID 16 (D): -2.253 -0.086 ----- ----- ----- 0.955 RESID 17 (A): -5.143 0.535 ----- ----- ----- 0.472 RESID 18 (N): 1.513 ----- ----- ----- ----- ----- RESID 20 (Y): 4.520 0.028 ----- ----- ----- -1.450 RESID 21 (D): ----- -0.296 ----- ----- ----- -0.381 RESID 23 (V): 5.231 -0.615 ----- ----- ----- 0.752 RESID 25 (K): -0.060 -0.191 ----- ----- ----- 0.275 RESID 26 (I): -2.700 -0.418 ----- ----- ----- -0.192 RESID 27 (K): -0.164 0.345 ----- ----- ----- -0.483 RESID 28 (E): 4.452 -0.335 ----- ----- ----- 0.601 RESID 29 (H): 6.768 -0.193 ----- ----- ----- -0.011 RESID 30 (V): 6.015 -0.414 ----- ----- ----- 1.165 RESID 32 (S): 2.107 ----- ----- ----- ----- ----- RESID 33 (K): 8.782 -0.709 ----- ----- ----- 0.606 RESID 34 (T): 3.171 0.030 ----- ----- ----- 0.559 RESID 35 (K): -1.801 0.130 ----- ----- ----- -1.050 RESID 36 (V): 5.161 -0.586 ----- ----- ----- 0.420 RESID 38 (V): ----- -0.130 ----- ----- ----- 1.012 RESID 39 (Q): -10.761 -0.065 ----- ----- ----- 0.287 RESID 40 (D): 5.362 -0.351 ----- ----- ----- -0.779 RESID 41 (Q): -1.193 -0.076 ----- ----- ----- -0.954 RESID 42 (V): 3.346 -0.412 ----- ----- ----- 0.429 RESID 43 (L): 3.235 0.726 ----- ----- ----- 0.720 RESID 44 (L): -3.223 0.032 ----- ----- ----- 0.922 RESID 45 (L): 0.843 0.089 ----- ----- ----- 0.226 RESID 48 (K): 7.182 -0.197 ----- ----- ----- 0.442 RESID 49 (I): 5.625 -0.575 ----- ----- ----- 0.105 RESID 50 (L): -1.205 -0.396 ----- ----- ----- 0.023 RESID 51 (K): 0.313 0.012 ----- ----- ----- -0.305 RESID 56 (L): 8.282 -0.399 ----- ----- ----- 0.687 RESID 57 (S): -1.302 0.136 ----- ----- ----- 0.354 RESID 59 (Y): -0.905 0.090 ----- ----- ----- 0.002 RESID 61 (I): 0.126 -0.421 ----- ----- ----- -0.956 RESID 64 (E): 4.336 0.076 ----- ----- ----- -0.461 RESID 67 (I): 3.529 0.049 ----- ----- ----- 0.665 RESID 68 (H): 0.467 -0.076 ----- ----- ----- 0.047 RESID 69 (L): -2.418 0.594 ----- ----- ----- 0.610 RESID 70 (T): 6.943 0.379 ----- ----- ----- 0.994 RESID 71 (L): 4.954 0.699 ----- ----- ----- 0.671 RESID 72 (K): 6.332 -0.106 ----- ----- ----- 0.778 RESID 73 (V): -1.773 -0.039 ----- ----- ----- 0.034 RESID 74 (V): 2.024 -0.515 ----- ----- ----- 0.317 DATA CS_STAT_INFO N RMS: 4.948 ppm Count: 49 Average Difference: -2.587 +/- 4.262 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 50 Average Difference: 0.056 +/- 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: 0.663 ppm Count: 50 Average Difference: -0.216 +/- 0.633 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 117.105 6.791 RESID 2 (C): HA 4.643 4.643 4.913 -0.270 RESID 2 (C): H 8.271 8.271 8.537 -0.266 RESID 3 (V): N 128.209 128.209 117.309 10.900 RESID 3 (V): HA 4.225 4.225 4.407 -0.182 RESID 3 (V): H 8.930 8.930 7.975 0.955 RESID 4 (H): N 126.227 126.227 121.293 4.934 RESID 4 (H): HA 5.364 5.364 5.115 0.249 RESID 4 (H): H 8.723 8.723 8.460 0.263 RESID 5 (V): N 122.706 122.706 115.463 7.243 RESID 5 (V): HA 4.636 4.636 4.729 -0.093 RESID 5 (V): H 9.400 9.400 8.510 0.890 RESID 6 (R): N 130.121 130.121 124.087 6.034 RESID 6 (R): HA 4.992 4.992 4.836 0.156 RESID 6 (R): H 8.874 8.874 8.292 0.582 RESID 7 (S): N 117.297 117.297 115.531 1.766 RESID 7 (S): HA 5.085 5.085 4.237 0.848 RESID 7 (S): H 8.936 8.936 8.544 0.392 RESID 10 (W): HA 4.745 4.745 4.806 -0.061 RESID 10 (W): H 7.235 7.235 8.312 -1.077 RESID 11 (D): N 117.787 117.787 119.406 -1.619 RESID 11 (D): HA 4.791 4.791 4.961 -0.170 RESID 11 (D): H 7.665 7.665 7.862 -0.197 RESID 13 (M): N 122.940 122.940 116.632 6.308 RESID 13 (M): HA 4.858 4.858 4.873 -0.015 RESID 13 (M): H 8.827 8.827 8.425 0.402 RESID 14 (T): N 121.214 121.214 114.019 7.195 RESID 14 (T): HA 5.262 5.262 4.466 0.796 RESID 14 (T): H 8.273 8.273 8.152 0.121 RESID 16 (D): N 122.962 122.962 126.821 -3.859 RESID 16 (D): HA 4.621 4.621 4.807 -0.186 RESID 16 (D): H 8.719 8.719 7.728 0.991 RESID 17 (A): N 118.368 118.368 121.064 -2.696 RESID 17 (A): HA 5.131 5.131 4.576 0.555 RESID 17 (A): H 8.670 8.670 8.157 0.513 RESID 18 (N): N 123.103 123.103 117.106 5.997 RESID 20 (Y): N 128.229 128.229 122.859 5.370 RESID 20 (Y): HA 4.588 4.588 4.657 -0.069 RESID 20 (Y): H 7.004 7.004 7.854 -0.850 RESID 21 (D): HA 4.671 4.671 4.905 -0.234 RESID 21 (D): H 7.590 7.590 8.540 -0.950 RESID 23 (V): N 123.649 123.649 121.382 2.267 RESID 23 (V): HA 3.415 3.415 3.907 -0.492 RESID 23 (V): H 8.753 8.753 8.133 0.620 RESID 25 (K): N 119.120 119.120 119.621 -0.501 RESID 25 (K): HA 3.871 3.871 4.040 -0.169 RESID 25 (K): H 7.760 7.760 7.462 0.298 RESID 26 (I): N 117.483 117.483 119.777 -2.294 RESID 26 (I): HA 3.508 3.508 3.902 -0.394 RESID 26 (I): H 7.324 7.324 7.509 -0.185 RESID 27 (K): N 119.349 119.349 119.782 -0.433 RESID 27 (K): HA 4.400 4.400 4.071 0.329 RESID 27 (K): H 7.665 7.665 8.220 -0.555 RESID 28 (E): N 121.785 121.785 116.983 4.802 RESID 28 (E): HA 3.770 3.770 4.163 -0.393 RESID 28 (E): H 8.379 8.379 7.910 0.469 RESID 29 (H): N 122.422 122.422 116.467 5.955 RESID 29 (H): HA 4.203 4.203 4.437 -0.234 RESID 29 (H): H 7.590 7.590 7.592 -0.002 RESID 30 (V): N 121.437 121.437 115.569 5.868 RESID 30 (V): HA 3.477 3.477 3.989 -0.512 RESID 30 (V): H 8.412 8.412 7.260 1.152 RESID 32 (S): N 121.037 121.037 119.135 1.902 RESID 33 (K): N 125.831 125.831 116.896 8.935 RESID 33 (K): HA 3.757 3.757 4.532 -0.775 RESID 33 (K): H 8.918 8.918 8.337 0.581 RESID 34 (T): N 116.691 116.691 113.150 3.541 RESID 34 (T): HA 4.111 4.111 4.146 -0.035 RESID 34 (T): H 7.961 7.961 7.576 0.385 RESID 35 (K): N 117.623 117.623 119.667 -2.044 RESID 35 (K): HA 4.352 4.352 4.219 0.133 RESID 35 (K): H 7.064 7.064 8.102 -1.038 RESID 36 (V): N 125.248 125.248 120.372 4.876 RESID 36 (V): HA 3.770 3.770 4.323 -0.553 RESID 36 (V): H 7.918 7.918 7.531 0.387 RESID 38 (V): HA 4.078 4.078 4.251 -0.173 RESID 38 (V): H 8.409 8.409 7.513 0.896 RESID 39 (Q): N 115.805 115.805 126.339 -10.534 RESID 39 (Q): HA 4.162 4.162 4.226 -0.064 RESID 39 (Q): H 8.793 8.793 8.470 0.323 RESID 40 (D): N 120.069 120.069 115.390 4.679 RESID 40 (D): HA 4.769 4.769 5.006 -0.237 RESID 40 (D): H 7.590 7.590 8.316 -0.726 RESID 41 (Q): N 117.974 117.974 118.794 -0.820 RESID 41 (Q): HA 4.453 4.453 4.598 -0.145 RESID 41 (Q): H 7.046 7.046 7.787 -0.741 RESID 42 (V): N 123.686 123.686 120.997 2.689 RESID 42 (V): HA 4.175 4.175 4.617 -0.442 RESID 42 (V): H 8.842 8.842 8.645 0.197 RESID 43 (L): N 126.600 126.600 122.440 4.160 RESID 43 (L): HA 5.450 5.450 4.686 0.764 RESID 43 (L): H 9.208 9.208 7.955 1.253 RESID 44 (L): N 120.515 120.515 120.655 -0.140 RESID 44 (L): HA 5.178 5.178 5.190 -0.012 RESID 44 (L): H 9.107 9.107 8.257 0.850 RESID 45 (L): N 124.199 124.199 122.807 1.392 RESID 45 (L): HA 4.706 4.706 4.584 0.122 RESID 45 (L): H 8.551 8.551 8.622 -0.071 RESID 48 (K): N 124.618 124.618 118.693 5.925 RESID 48 (K): HA 4.339 4.339 4.740 -0.401 RESID 48 (K): H 7.982 7.982 7.268 0.714 RESID 49 (I): N 126.507 126.507 120.608 5.899 RESID 49 (I): HA 4.018 4.018 4.744 -0.726 RESID 49 (I): H 8.399 8.399 8.521 -0.122 RESID 50 (L): N 128.139 128.139 126.054 2.085 RESID 50 (L): HA 4.126 4.126 4.427 -0.301 RESID 50 (L): H 8.652 8.652 8.394 0.258 RESID 51 (K): N 123.009 123.009 125.580 -2.571 RESID 51 (K): HA 4.714 4.714 4.396 0.318 RESID 51 (K): H 8.132 8.132 8.289 -0.157 RESID 56 (L): N 123.359 123.359 126.214 -2.855 RESID 56 (L): HA 4.188 4.188 4.442 -0.254 RESID 56 (L): H 8.627 8.627 8.578 0.049 RESID 57 (S): N 113.706 113.706 112.819 0.887 RESID 57 (S): HA 4.265 4.265 4.792 -0.527 RESID 57 (S): H 8.719 8.719 8.168 0.551 RESID 59 (Y): N 120.883 120.883 118.808 2.075 RESID 59 (Y): HA 4.536 4.536 4.538 -0.002 RESID 59 (Y): H 7.737 7.737 8.390 -0.653 RESID 61 (I): N 117.591 117.591 120.582 -2.991 RESID 61 (I): HA 4.099 4.099 4.217 -0.118 RESID 61 (I): H 6.997 6.997 7.304 -0.307 RESID 64 (E): N 126.670 126.670 123.540 3.130 RESID 64 (E): HA 4.559 4.559 4.408 0.151 RESID 64 (E): H 8.132 8.132 8.463 -0.331 RESID 67 (I): N 121.803 121.803 118.218 3.585 RESID 67 (I): HA 4.497 4.497 4.566 -0.069 RESID 67 (I): H 8.488 8.488 8.612 -0.124 RESID 68 (H): N 124.455 124.455 122.733 1.722 RESID 68 (H): HA 5.131 5.131 5.497 -0.366 RESID 68 (H): H 8.425 8.425 8.507 -0.082 RESID 69 (L): N 122.823 122.823 124.386 -1.563 RESID 69 (L): HA 5.317 5.317 4.948 0.369 RESID 69 (L): H 9.322 9.322 8.416 0.906 RESID 70 (T): N 118.743 118.743 111.331 7.412 RESID 70 (T): HA 5.009 5.009 4.593 0.416 RESID 70 (T): H 9.107 9.107 7.935 1.172 RESID 71 (L): N 126.880 126.880 121.214 5.666 RESID 71 (L): HA 5.363 5.363 4.623 0.740 RESID 71 (L): H 8.829 8.829 8.215 0.614 RESID 72 (K): N 128.792 128.792 121.422 7.370 RESID 72 (K): HA 4.683 4.683 4.672 0.011 RESID 72 (K): H 9.570 9.570 8.567 1.003 RESID 73 (V): N 120.771 120.771 123.090 -2.319 RESID 73 (V): HA 4.807 4.807 4.882 -0.075 RESID 73 (V): H 8.488 8.488 8.601 -0.113 RESID 74 (V): N 127.859 127.859 125.659 2.200 RESID 74 (V): HA 3.956 3.956 4.498 -0.542 RESID 74 (V): H 8.715 8.715 8.423 0.292 N HA C CA CB H RESID 3 (V): 10.900 -0.182 ----- ----- ----- 0.955 RESID 4 (H): 4.934 0.249 ----- ----- ----- 0.263 RESID 5 (V): 7.243 -0.093 ----- ----- ----- 0.890 RESID 6 (R): 6.034 0.156 ----- ----- ----- 0.582 RESID 7 (S): 1.766 0.848 ----- ----- ----- 0.392 RESID 10 (W): ----- -0.061 ----- ----- ----- -1.077 RESID 11 (D): -1.619 -0.170 ----- ----- ----- -0.197 RESID 13 (M): 6.308 -0.015 ----- ----- ----- 0.402 RESID 14 (T): 7.195 0.796 ----- ----- ----- 0.121 RESID 16 (D): -3.859 -0.186 ----- ----- ----- 0.991 RESID 17 (A): -2.696 0.555 ----- ----- ----- 0.513 RESID 18 (N): 5.997 ----- ----- ----- ----- ----- RESID 20 (Y): 5.370 -0.069 ----- ----- ----- -0.850 RESID 21 (D): ----- -0.234 ----- ----- ----- -0.950 RESID 23 (V): 2.267 -0.492 ----- ----- ----- 0.620 RESID 25 (K): -0.501 -0.169 ----- ----- ----- 0.298 RESID 26 (I): -2.294 -0.394 ----- ----- ----- -0.185 RESID 27 (K): -0.433 0.329 ----- ----- ----- -0.555 RESID 28 (E): 4.802 -0.393 ----- ----- ----- 0.469 RESID 29 (H): 5.955 -0.234 ----- ----- ----- -0.002 RESID 30 (V): 5.868 -0.512 ----- ----- ----- 1.152 RESID 32 (S): 1.902 ----- ----- ----- ----- ----- RESID 33 (K): 8.935 -0.775 ----- ----- ----- 0.581 RESID 34 (T): 3.541 -0.035 ----- ----- ----- 0.385 RESID 35 (K): -2.044 0.133 ----- ----- ----- -1.038 RESID 36 (V): 4.876 -0.553 ----- ----- ----- 0.387 RESID 38 (V): ----- -0.173 ----- ----- ----- 0.896 RESID 39 (Q): -10.534 -0.064 ----- ----- ----- 0.323 RESID 40 (D): 4.679 -0.237 ----- ----- ----- -0.726 RESID 41 (Q): -0.820 -0.145 ----- ----- ----- -0.741 RESID 42 (V): 2.689 -0.442 ----- ----- ----- 0.197 RESID 43 (L): 4.160 0.764 ----- ----- ----- 1.253 RESID 44 (L): -0.140 -0.012 ----- ----- ----- 0.850 RESID 45 (L): 1.392 0.122 ----- ----- ----- -0.071 RESID 48 (K): 5.925 -0.401 ----- ----- ----- 0.714 RESID 49 (I): 5.899 -0.726 ----- ----- ----- -0.122 RESID 50 (L): 2.085 -0.301 ----- ----- ----- 0.258 RESID 51 (K): -2.571 0.318 ----- ----- ----- -0.157 RESID 56 (L): -2.855 -0.254 ----- ----- ----- 0.049 RESID 57 (S): 0.887 -0.527 ----- ----- ----- 0.551 RESID 59 (Y): 2.075 -0.002 ----- ----- ----- -0.653 RESID 61 (I): -2.991 -0.118 ----- ----- ----- -0.307 RESID 64 (E): 3.130 0.151 ----- ----- ----- -0.331 RESID 67 (I): 3.585 -0.069 ----- ----- ----- -0.124 RESID 68 (H): 1.722 -0.366 ----- ----- ----- -0.082 RESID 69 (L): -1.563 0.369 ----- ----- ----- 0.906 RESID 70 (T): 7.412 0.416 ----- ----- ----- 1.172 RESID 71 (L): 5.666 0.740 ----- ----- ----- 0.614 RESID 72 (K): 7.370 0.011 ----- ----- ----- 1.003 RESID 73 (V): -2.319 -0.075 ----- ----- ----- -0.113 RESID 74 (V): 2.200 -0.542 ----- ----- ----- 0.292 DATA CS_STAT_INFO N RMS: 4.808 ppm Count: 49 Average Difference: -2.537 +/- 4.127 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 50 Average Difference: 0.067 +/- 0.382 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: 0.636 ppm Count: 50 Average Difference: -0.191 +/- 0.613 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 116.217 7.679 RESID 2 (C): HA 4.643 4.643 5.005 -0.362 RESID 2 (C): H 8.271 8.271 8.612 -0.341 RESID 3 (V): N 128.209 128.209 116.325 11.884 RESID 3 (V): HA 4.225 4.225 4.781 -0.556 RESID 3 (V): H 8.930 8.930 7.896 1.034 RESID 4 (H): N 126.227 126.227 120.600 5.627 RESID 4 (H): HA 5.364 5.364 5.036 0.328 RESID 4 (H): H 8.723 8.723 8.715 0.008 RESID 5 (V): N 122.706 122.706 116.535 6.171 RESID 5 (V): HA 4.636 4.636 5.017 -0.381 RESID 5 (V): H 9.400 9.400 8.512 0.888 RESID 6 (R): N 130.121 130.121 124.600 5.521 RESID 6 (R): HA 4.992 4.992 4.873 0.119 RESID 6 (R): H 8.874 8.874 7.957 0.917 RESID 7 (S): N 117.297 117.297 117.846 -0.549 RESID 7 (S): HA 5.085 5.085 4.434 0.651 RESID 7 (S): H 8.936 8.936 8.258 0.678 RESID 10 (W): HA 4.745 4.745 5.025 -0.280 RESID 10 (W): H 7.235 7.235 7.598 -0.363 RESID 11 (D): N 117.787 117.787 119.317 -1.530 RESID 11 (D): HA 4.791 4.791 4.770 0.021 RESID 11 (D): H 7.665 7.665 7.463 0.202 RESID 13 (M): N 122.940 122.940 118.124 4.816 RESID 13 (M): HA 4.858 4.858 4.820 0.038 RESID 13 (M): H 8.827 8.827 8.625 0.202 RESID 14 (T): N 121.214 121.214 114.204 7.010 RESID 14 (T): HA 5.262 5.262 4.507 0.755 RESID 14 (T): H 8.273 8.273 8.137 0.136 RESID 16 (D): N 122.962 122.962 126.817 -3.855 RESID 16 (D): HA 4.621 4.621 4.891 -0.270 RESID 16 (D): H 8.719 8.719 8.352 0.367 RESID 17 (A): N 118.368 118.368 121.352 -2.984 RESID 17 (A): HA 5.131 5.131 4.677 0.454 RESID 17 (A): H 8.670 8.670 8.223 0.447 RESID 18 (N): N 123.103 123.103 118.500 4.603 RESID 20 (Y): N 128.229 128.229 124.328 3.901 RESID 20 (Y): HA 4.588 4.588 3.997 0.591 RESID 20 (Y): H 7.004 7.004 8.396 -1.392 RESID 21 (D): HA 4.671 4.671 4.561 0.110 RESID 21 (D): H 7.590 7.590 8.568 -0.978 RESID 23 (V): N 123.649 123.649 117.449 6.200 RESID 23 (V): HA 3.415 3.415 3.887 -0.472 RESID 23 (V): H 8.753 8.753 7.929 0.824 RESID 25 (K): N 119.120 119.120 118.959 0.161 RESID 25 (K): HA 3.871 3.871 3.961 -0.090 RESID 25 (K): H 7.760 7.760 7.387 0.373 RESID 26 (I): N 117.483 117.483 119.669 -2.186 RESID 26 (I): HA 3.508 3.508 3.775 -0.267 RESID 26 (I): H 7.324 7.324 7.579 -0.255 RESID 27 (K): N 119.349 119.349 119.075 0.274 RESID 27 (K): HA 4.400 4.400 4.049 0.351 RESID 27 (K): H 7.665 7.665 8.051 -0.386 RESID 28 (E): N 121.785 121.785 117.601 4.184 RESID 28 (E): HA 3.770 3.770 4.121 -0.351 RESID 28 (E): H 8.379 8.379 8.102 0.277 RESID 29 (H): N 122.422 122.422 116.806 5.616 RESID 29 (H): HA 4.203 4.203 4.365 -0.162 RESID 29 (H): H 7.590 7.590 7.643 -0.053 RESID 30 (V): N 121.437 121.437 117.319 4.118 RESID 30 (V): HA 3.477 3.477 3.972 -0.495 RESID 30 (V): H 8.412 8.412 7.513 0.899 RESID 32 (S): N 121.037 121.037 117.581 3.456 RESID 33 (K): N 125.831 125.831 115.999 9.832 RESID 33 (K): HA 3.757 3.757 4.736 -0.979 RESID 33 (K): H 8.918 8.918 8.157 0.761 RESID 34 (T): N 116.691 116.691 113.847 2.844 RESID 34 (T): HA 4.111 4.111 4.014 0.097 RESID 34 (T): H 7.961 7.961 7.609 0.352 RESID 35 (K): N 117.623 117.623 120.056 -2.433 RESID 35 (K): HA 4.352 4.352 4.202 0.150 RESID 35 (K): H 7.064 7.064 8.152 -1.088 RESID 36 (V): N 125.248 125.248 119.891 5.357 RESID 36 (V): HA 3.770 3.770 4.439 -0.669 RESID 36 (V): H 7.918 7.918 7.568 0.350 RESID 38 (V): HA 4.078 4.078 4.007 0.071 RESID 38 (V): H 8.409 8.409 8.176 0.233 RESID 39 (Q): N 115.805 115.805 124.781 -8.976 RESID 39 (Q): HA 4.162 4.162 4.455 -0.293 RESID 39 (Q): H 8.793 8.793 8.529 0.264 RESID 40 (D): N 120.069 120.069 115.002 5.067 RESID 40 (D): HA 4.769 4.769 4.782 -0.013 RESID 40 (D): H 7.590 7.590 8.356 -0.766 RESID 41 (Q): N 117.974 117.974 118.726 -0.752 RESID 41 (Q): HA 4.453 4.453 4.484 -0.031 RESID 41 (Q): H 7.046 7.046 7.737 -0.691 RESID 42 (V): N 123.686 123.686 120.850 2.836 RESID 42 (V): HA 4.175 4.175 4.560 -0.385 RESID 42 (V): H 8.842 8.842 8.489 0.353 RESID 43 (L): N 126.600 126.600 122.789 3.811 RESID 43 (L): HA 5.450 5.450 4.744 0.706 RESID 43 (L): H 9.208 9.208 7.848 1.360 RESID 44 (L): N 120.515 120.515 121.622 -1.107 RESID 44 (L): HA 5.178 5.178 5.188 -0.010 RESID 44 (L): H 9.107 9.107 8.789 0.318 RESID 45 (L): N 124.199 124.199 123.609 0.590 RESID 45 (L): HA 4.706 4.706 4.560 0.146 RESID 45 (L): H 8.551 8.551 8.363 0.188 RESID 48 (K): N 124.618 124.618 117.782 6.836 RESID 48 (K): HA 4.339 4.339 4.758 -0.419 RESID 48 (K): H 7.982 7.982 7.440 0.542 RESID 49 (I): N 126.507 126.507 120.957 5.550 RESID 49 (I): HA 4.018 4.018 4.668 -0.650 RESID 49 (I): H 8.399 8.399 8.285 0.114 RESID 50 (L): N 128.139 128.139 130.868 -2.729 RESID 50 (L): HA 4.126 4.126 4.635 -0.509 RESID 50 (L): H 8.652 8.652 8.873 -0.221 RESID 51 (K): N 123.009 123.009 128.725 -5.716 RESID 51 (K): HA 4.714 4.714 4.354 0.360 RESID 51 (K): H 8.132 8.132 8.531 -0.399 RESID 56 (L): N 123.359 123.359 120.482 2.877 RESID 56 (L): HA 4.188 4.188 4.635 -0.447 RESID 56 (L): H 8.627 8.627 8.536 0.091 RESID 57 (S): N 113.706 113.706 115.660 -1.954 RESID 57 (S): HA 4.265 4.265 4.029 0.236 RESID 57 (S): H 8.719 8.719 8.222 0.497 RESID 59 (Y): N 120.883 120.883 119.040 1.843 RESID 59 (Y): HA 4.536 4.536 4.538 -0.002 RESID 59 (Y): H 7.737 7.737 8.226 -0.489 RESID 61 (I): N 117.591 117.591 117.037 0.554 RESID 61 (I): HA 4.099 4.099 4.534 -0.435 RESID 61 (I): H 6.997 6.997 7.600 -0.603 RESID 64 (E): N 126.670 126.670 121.157 5.513 RESID 64 (E): HA 4.559 4.559 4.055 0.504 RESID 64 (E): H 8.132 8.132 8.268 -0.136 RESID 67 (I): N 121.803 121.803 115.164 6.639 RESID 67 (I): HA 4.497 4.497 4.504 -0.007 RESID 67 (I): H 8.488 8.488 8.479 0.009 RESID 68 (H): N 124.455 124.455 123.394 1.061 RESID 68 (H): HA 5.131 5.131 5.504 -0.373 RESID 68 (H): H 8.425 8.425 8.518 -0.093 RESID 69 (L): N 122.823 122.823 125.122 -2.299 RESID 69 (L): HA 5.317 5.317 4.919 0.398 RESID 69 (L): H 9.322 9.322 8.599 0.723 RESID 70 (T): N 118.743 118.743 111.660 7.083 RESID 70 (T): HA 5.009 5.009 4.646 0.363 RESID 70 (T): H 9.107 9.107 8.125 0.982 RESID 71 (L): N 126.880 126.880 124.541 2.339 RESID 71 (L): HA 5.363 5.363 4.905 0.458 RESID 71 (L): H 8.829 8.829 8.055 0.774 RESID 72 (K): N 128.792 128.792 121.916 6.876 RESID 72 (K): HA 4.683 4.683 4.767 -0.084 RESID 72 (K): H 9.570 9.570 8.688 0.882 RESID 73 (V): N 120.771 120.771 119.850 0.921 RESID 73 (V): HA 4.807 4.807 4.783 0.024 RESID 73 (V): H 8.488 8.488 8.282 0.206 RESID 74 (V): N 127.859 127.859 121.496 6.363 RESID 74 (V): HA 3.956 3.956 4.704 -0.748 RESID 74 (V): H 8.715 8.715 8.105 0.610 N HA C CA CB H RESID 3 (V): 11.884 -0.556 ----- ----- ----- 1.034 RESID 4 (H): 5.627 0.328 ----- ----- ----- 0.008 RESID 5 (V): 6.171 -0.381 ----- ----- ----- 0.888 RESID 6 (R): 5.521 0.119 ----- ----- ----- 0.917 RESID 7 (S): -0.549 0.651 ----- ----- ----- 0.678 RESID 10 (W): ----- -0.280 ----- ----- ----- -0.363 RESID 11 (D): -1.530 0.021 ----- ----- ----- 0.202 RESID 13 (M): 4.816 0.038 ----- ----- ----- 0.202 RESID 14 (T): 7.010 0.755 ----- ----- ----- 0.136 RESID 16 (D): -3.855 -0.270 ----- ----- ----- 0.367 RESID 17 (A): -2.984 0.454 ----- ----- ----- 0.447 RESID 18 (N): 4.603 ----- ----- ----- ----- ----- RESID 20 (Y): 3.901 0.591 ----- ----- ----- -1.392 RESID 21 (D): ----- 0.110 ----- ----- ----- -0.978 RESID 23 (V): 6.200 -0.472 ----- ----- ----- 0.824 RESID 25 (K): 0.161 -0.090 ----- ----- ----- 0.373 RESID 26 (I): -2.186 -0.267 ----- ----- ----- -0.255 RESID 27 (K): 0.274 0.351 ----- ----- ----- -0.386 RESID 28 (E): 4.184 -0.351 ----- ----- ----- 0.277 RESID 29 (H): 5.616 -0.162 ----- ----- ----- -0.053 RESID 30 (V): 4.118 -0.495 ----- ----- ----- 0.899 RESID 32 (S): 3.456 ----- ----- ----- ----- ----- RESID 33 (K): 9.832 -0.979 ----- ----- ----- 0.761 RESID 34 (T): 2.844 0.097 ----- ----- ----- 0.352 RESID 35 (K): -2.433 0.150 ----- ----- ----- -1.088 RESID 36 (V): 5.357 -0.669 ----- ----- ----- 0.350 RESID 38 (V): ----- 0.071 ----- ----- ----- 0.233 RESID 39 (Q): -8.976 -0.293 ----- ----- ----- 0.264 RESID 40 (D): 5.067 -0.013 ----- ----- ----- -0.766 RESID 41 (Q): -0.752 -0.031 ----- ----- ----- -0.691 RESID 42 (V): 2.836 -0.385 ----- ----- ----- 0.353 RESID 43 (L): 3.811 0.706 ----- ----- ----- 1.360 RESID 44 (L): -1.107 -0.010 ----- ----- ----- 0.318 RESID 45 (L): 0.590 0.146 ----- ----- ----- 0.188 RESID 48 (K): 6.836 -0.419 ----- ----- ----- 0.542 RESID 49 (I): 5.550 -0.650 ----- ----- ----- 0.114 RESID 50 (L): -2.729 -0.509 ----- ----- ----- -0.221 RESID 51 (K): -5.716 0.360 ----- ----- ----- -0.399 RESID 56 (L): 2.877 -0.447 ----- ----- ----- 0.091 RESID 57 (S): -1.954 0.236 ----- ----- ----- 0.497 RESID 59 (Y): 1.843 -0.002 ----- ----- ----- -0.489 RESID 61 (I): 0.554 -0.435 ----- ----- ----- -0.603 RESID 64 (E): 5.513 0.504 ----- ----- ----- -0.136 RESID 67 (I): 6.639 -0.007 ----- ----- ----- 0.009 RESID 68 (H): 1.061 -0.373 ----- ----- ----- -0.093 RESID 69 (L): -2.299 0.398 ----- ----- ----- 0.723 RESID 70 (T): 7.083 0.363 ----- ----- ----- 0.982 RESID 71 (L): 2.339 0.458 ----- ----- ----- 0.774 RESID 72 (K): 6.876 -0.084 ----- ----- ----- 0.882 RESID 73 (V): 0.921 0.024 ----- ----- ----- 0.206 RESID 74 (V): 6.363 -0.748 ----- ----- ----- 0.610 DATA CS_STAT_INFO N RMS: 4.919 ppm Count: 49 Average Difference: -2.631 +/- 4.199 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 50 Average Difference: 0.056 +/- 0.408 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: 0.611 ppm Count: 50 Average Difference: -0.172 +/- 0.592 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 116.733 7.163 RESID 2 (C): HA 4.643 4.643 4.880 -0.237 RESID 2 (C): H 8.271 8.271 8.447 -0.176 RESID 3 (V): N 128.209 128.209 117.488 10.721 RESID 3 (V): HA 4.225 4.225 4.724 -0.499 RESID 3 (V): H 8.930 8.930 7.851 1.079 RESID 4 (H): N 126.227 126.227 118.495 7.732 RESID 4 (H): HA 5.364 5.364 4.914 0.450 RESID 4 (H): H 8.723 8.723 8.402 0.321 RESID 5 (V): N 122.706 122.706 116.169 6.537 RESID 5 (V): HA 4.636 4.636 5.396 -0.760 RESID 5 (V): H 9.400 9.400 8.378 1.022 RESID 6 (R): N 130.121 130.121 123.404 6.717 RESID 6 (R): HA 4.992 4.992 4.657 0.335 RESID 6 (R): H 8.874 8.874 8.717 0.157 RESID 7 (S): N 117.297 117.297 114.216 3.081 RESID 7 (S): HA 5.085 5.085 4.242 0.843 RESID 7 (S): H 8.936 8.936 8.369 0.567 RESID 10 (W): HA 4.745 4.745 4.836 -0.091 RESID 10 (W): H 7.235 7.235 8.581 -1.346 RESID 11 (D): N 117.787 117.787 117.296 0.491 RESID 11 (D): HA 4.791 4.791 4.769 0.022 RESID 11 (D): H 7.665 7.665 7.830 -0.165 RESID 13 (M): N 122.940 122.940 118.100 4.840 RESID 13 (M): HA 4.858 4.858 4.767 0.091 RESID 13 (M): H 8.827 8.827 8.576 0.251 RESID 14 (T): N 121.214 121.214 114.295 6.919 RESID 14 (T): HA 5.262 5.262 4.494 0.768 RESID 14 (T): H 8.273 8.273 8.197 0.076 RESID 16 (D): N 122.962 122.962 126.609 -3.647 RESID 16 (D): HA 4.621 4.621 4.771 -0.150 RESID 16 (D): H 8.719 8.719 8.032 0.687 RESID 17 (A): N 118.368 118.368 121.994 -3.626 RESID 17 (A): HA 5.131 5.131 4.608 0.523 RESID 17 (A): H 8.670 8.670 8.259 0.411 RESID 18 (N): N 123.103 123.103 119.289 3.814 RESID 20 (Y): N 128.229 128.229 123.267 4.962 RESID 20 (Y): HA 4.588 4.588 4.006 0.582 RESID 20 (Y): H 7.004 7.004 8.308 -1.304 RESID 21 (D): HA 4.671 4.671 4.615 0.056 RESID 21 (D): H 7.590 7.590 8.770 -1.180 RESID 23 (V): N 123.649 123.649 122.457 1.192 RESID 23 (V): HA 3.415 3.415 3.808 -0.393 RESID 23 (V): H 8.753 8.753 7.709 1.044 RESID 25 (K): N 119.120 119.120 119.665 -0.545 RESID 25 (K): HA 3.871 3.871 3.996 -0.125 RESID 25 (K): H 7.760 7.760 7.394 0.366 RESID 26 (I): N 117.483 117.483 119.320 -1.837 RESID 26 (I): HA 3.508 3.508 3.852 -0.344 RESID 26 (I): H 7.324 7.324 7.677 -0.353 RESID 27 (K): N 119.349 119.349 119.897 -0.548 RESID 27 (K): HA 4.400 4.400 4.098 0.302 RESID 27 (K): H 7.665 7.665 8.358 -0.693 RESID 28 (E): N 121.785 121.785 117.787 3.998 RESID 28 (E): HA 3.770 3.770 4.168 -0.398 RESID 28 (E): H 8.379 8.379 7.867 0.512 RESID 29 (H): N 122.422 122.422 115.705 6.717 RESID 29 (H): HA 4.203 4.203 4.414 -0.211 RESID 29 (H): H 7.590 7.590 7.689 -0.099 RESID 30 (V): N 121.437 121.437 115.996 5.441 RESID 30 (V): HA 3.477 3.477 4.030 -0.553 RESID 30 (V): H 8.412 8.412 7.318 1.094 RESID 32 (S): N 121.037 121.037 119.615 1.422 RESID 33 (K): N 125.831 125.831 117.732 8.099 RESID 33 (K): HA 3.757 3.757 4.632 -0.875 RESID 33 (K): H 8.918 8.918 7.339 1.579 RESID 34 (T): N 116.691 116.691 113.741 2.950 RESID 34 (T): HA 4.111 4.111 4.109 0.002 RESID 34 (T): H 7.961 7.961 7.729 0.232 RESID 35 (K): N 117.623 117.623 120.331 -2.708 RESID 35 (K): HA 4.352 4.352 4.269 0.083 RESID 35 (K): H 7.064 7.064 7.916 -0.852 RESID 36 (V): N 125.248 125.248 121.473 3.775 RESID 36 (V): HA 3.770 3.770 4.381 -0.611 RESID 36 (V): H 7.918 7.918 7.637 0.281 RESID 38 (V): HA 4.078 4.078 3.909 0.169 RESID 38 (V): H 8.409 8.409 8.001 0.408 RESID 39 (Q): N 115.805 115.805 124.218 -8.413 RESID 39 (Q): HA 4.162 4.162 4.320 -0.158 RESID 39 (Q): H 8.793 8.793 8.672 0.121 RESID 40 (D): N 120.069 120.069 114.711 5.358 RESID 40 (D): HA 4.769 4.769 4.933 -0.164 RESID 40 (D): H 7.590 7.590 8.423 -0.833 RESID 41 (Q): N 117.974 117.974 119.076 -1.102 RESID 41 (Q): HA 4.453 4.453 4.577 -0.124 RESID 41 (Q): H 7.046 7.046 7.807 -0.761 RESID 42 (V): N 123.686 123.686 121.066 2.620 RESID 42 (V): HA 4.175 4.175 4.611 -0.436 RESID 42 (V): H 8.842 8.842 8.806 0.036 RESID 43 (L): N 126.600 126.600 122.992 3.608 RESID 43 (L): HA 5.450 5.450 4.693 0.757 RESID 43 (L): H 9.208 9.208 7.919 1.289 RESID 44 (L): N 120.515 120.515 121.582 -1.067 RESID 44 (L): HA 5.178 5.178 4.943 0.235 RESID 44 (L): H 9.107 9.107 8.530 0.577 RESID 45 (L): N 124.199 124.199 123.063 1.136 RESID 45 (L): HA 4.706 4.706 4.724 -0.018 RESID 45 (L): H 8.551 8.551 8.499 0.052 RESID 48 (K): N 124.618 124.618 118.412 6.206 RESID 48 (K): HA 4.339 4.339 4.682 -0.343 RESID 48 (K): H 7.982 7.982 7.252 0.730 RESID 49 (I): N 126.507 126.507 121.094 5.413 RESID 49 (I): HA 4.018 4.018 4.589 -0.571 RESID 49 (I): H 8.399 8.399 8.577 -0.178 RESID 50 (L): N 128.139 128.139 128.504 -0.365 RESID 50 (L): HA 4.126 4.126 4.498 -0.372 RESID 50 (L): H 8.652 8.652 8.061 0.591 RESID 51 (K): N 123.009 123.009 121.710 1.299 RESID 51 (K): HA 4.714 4.714 4.557 0.157 RESID 51 (K): H 8.132 8.132 8.510 -0.378 RESID 56 (L): N 123.359 123.359 118.354 5.005 RESID 56 (L): HA 4.188 4.188 4.715 -0.527 RESID 56 (L): H 8.627 8.627 7.873 0.754 RESID 57 (S): N 113.706 113.706 115.324 -1.618 RESID 57 (S): HA 4.265 4.265 4.466 -0.201 RESID 57 (S): H 8.719 8.719 8.566 0.153 RESID 59 (Y): N 120.883 120.883 121.277 -0.394 RESID 59 (Y): HA 4.536 4.536 4.727 -0.191 RESID 59 (Y): H 7.737 7.737 7.661 0.076 RESID 61 (I): N 117.591 117.591 120.493 -2.902 RESID 61 (I): HA 4.099 4.099 4.619 -0.520 RESID 61 (I): H 6.997 6.997 7.776 -0.779 RESID 64 (E): N 126.670 126.670 120.853 5.817 RESID 64 (E): HA 4.559 4.559 4.218 0.341 RESID 64 (E): H 8.132 8.132 8.556 -0.424 RESID 67 (I): N 121.803 121.803 116.968 4.835 RESID 67 (I): HA 4.497 4.497 4.414 0.083 RESID 67 (I): H 8.488 8.488 8.213 0.275 RESID 68 (H): N 124.455 124.455 124.635 -0.180 RESID 68 (H): HA 5.131 5.131 5.606 -0.475 RESID 68 (H): H 8.425 8.425 8.523 -0.098 RESID 69 (L): N 122.823 122.823 125.564 -2.741 RESID 69 (L): HA 5.317 5.317 5.094 0.223 RESID 69 (L): H 9.322 9.322 9.145 0.177 RESID 70 (T): N 118.743 118.743 112.427 6.316 RESID 70 (T): HA 5.009 5.009 4.803 0.206 RESID 70 (T): H 9.107 9.107 8.398 0.709 RESID 71 (L): N 126.880 126.880 123.490 3.390 RESID 71 (L): HA 5.363 5.363 4.852 0.511 RESID 71 (L): H 8.829 8.829 8.579 0.250 RESID 72 (K): N 128.792 128.792 122.266 6.526 RESID 72 (K): HA 4.683 4.683 4.720 -0.037 RESID 72 (K): H 9.570 9.570 8.922 0.648 RESID 73 (V): N 120.771 120.771 122.534 -1.763 RESID 73 (V): HA 4.807 4.807 4.840 -0.033 RESID 73 (V): H 8.488 8.488 8.670 -0.182 RESID 74 (V): N 127.859 127.859 122.438 5.421 RESID 74 (V): HA 3.956 3.956 4.616 -0.660 RESID 74 (V): H 8.715 8.715 8.471 0.244 N HA C CA CB H RESID 3 (V): 10.721 -0.499 ----- ----- ----- 1.079 RESID 4 (H): 7.732 0.450 ----- ----- ----- 0.321 RESID 5 (V): 6.537 -0.760 ----- ----- ----- 1.022 RESID 6 (R): 6.717 0.335 ----- ----- ----- 0.157 RESID 7 (S): 3.081 0.843 ----- ----- ----- 0.567 RESID 10 (W): ----- -0.091 ----- ----- ----- -1.346 RESID 11 (D): 0.491 0.022 ----- ----- ----- -0.165 RESID 13 (M): 4.840 0.091 ----- ----- ----- 0.251 RESID 14 (T): 6.919 0.768 ----- ----- ----- 0.076 RESID 16 (D): -3.647 -0.150 ----- ----- ----- 0.687 RESID 17 (A): -3.626 0.523 ----- ----- ----- 0.411 RESID 18 (N): 3.814 ----- ----- ----- ----- ----- RESID 20 (Y): 4.962 0.582 ----- ----- ----- -1.304 RESID 21 (D): ----- 0.056 ----- ----- ----- -1.180 RESID 23 (V): 1.192 -0.393 ----- ----- ----- 1.044 RESID 25 (K): -0.545 -0.125 ----- ----- ----- 0.366 RESID 26 (I): -1.837 -0.344 ----- ----- ----- -0.353 RESID 27 (K): -0.548 0.302 ----- ----- ----- -0.693 RESID 28 (E): 3.998 -0.398 ----- ----- ----- 0.512 RESID 29 (H): 6.717 -0.211 ----- ----- ----- -0.099 RESID 30 (V): 5.441 -0.553 ----- ----- ----- 1.094 RESID 32 (S): 1.422 ----- ----- ----- ----- ----- RESID 33 (K): 8.099 -0.875 ----- ----- ----- 1.579 RESID 34 (T): 2.950 0.002 ----- ----- ----- 0.232 RESID 35 (K): -2.708 0.083 ----- ----- ----- -0.852 RESID 36 (V): 3.775 -0.611 ----- ----- ----- 0.281 RESID 38 (V): ----- 0.169 ----- ----- ----- 0.408 RESID 39 (Q): -8.413 -0.158 ----- ----- ----- 0.121 RESID 40 (D): 5.358 -0.164 ----- ----- ----- -0.833 RESID 41 (Q): -1.102 -0.124 ----- ----- ----- -0.761 RESID 42 (V): 2.620 -0.436 ----- ----- ----- 0.036 RESID 43 (L): 3.608 0.757 ----- ----- ----- 1.289 RESID 44 (L): -1.067 0.235 ----- ----- ----- 0.577 RESID 45 (L): 1.136 -0.018 ----- ----- ----- 0.052 RESID 48 (K): 6.206 -0.343 ----- ----- ----- 0.730 RESID 49 (I): 5.413 -0.571 ----- ----- ----- -0.178 RESID 50 (L): -0.365 -0.372 ----- ----- ----- 0.591 RESID 51 (K): 1.299 0.157 ----- ----- ----- -0.378 RESID 56 (L): 5.005 -0.527 ----- ----- ----- 0.754 RESID 57 (S): -1.618 -0.201 ----- ----- ----- 0.153 RESID 59 (Y): -0.394 -0.191 ----- ----- ----- 0.076 RESID 61 (I): -2.902 -0.520 ----- ----- ----- -0.779 RESID 64 (E): 5.817 0.341 ----- ----- ----- -0.424 RESID 67 (I): 4.835 0.083 ----- ----- ----- 0.275 RESID 68 (H): -0.180 -0.475 ----- ----- ----- -0.098 RESID 69 (L): -2.741 0.223 ----- ----- ----- 0.177 RESID 70 (T): 6.316 0.206 ----- ----- ----- 0.709 RESID 71 (L): 3.390 0.511 ----- ----- ----- 0.250 RESID 72 (K): 6.526 -0.037 ----- ----- ----- 0.648 RESID 73 (V): -1.763 -0.033 ----- ----- ----- -0.182 RESID 74 (V): 5.421 -0.660 ----- ----- ----- 0.244 DATA CS_STAT_INFO N RMS: 4.683 ppm Count: 49 Average Difference: -2.573 +/- 3.954 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 50 Average Difference: 0.067 +/- 0.410 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: 0.664 ppm Count: 50 Average Difference: -0.139 +/- 0.656 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 117.183 6.713 RESID 2 (C): HA 4.643 4.643 4.904 -0.261 RESID 2 (C): H 8.271 8.271 8.478 -0.207 RESID 3 (V): N 128.209 128.209 116.035 12.174 RESID 3 (V): HA 4.225 4.225 4.752 -0.527 RESID 3 (V): H 8.930 8.930 7.985 0.945 RESID 4 (H): N 126.227 126.227 120.213 6.014 RESID 4 (H): HA 5.364 5.364 4.997 0.367 RESID 4 (H): H 8.723 8.723 8.379 0.344 RESID 5 (V): N 122.706 122.706 116.155 6.551 RESID 5 (V): HA 4.636 4.636 5.371 -0.735 RESID 5 (V): H 9.400 9.400 8.412 0.988 RESID 6 (R): N 130.121 130.121 124.707 5.414 RESID 6 (R): HA 4.992 4.992 4.786 0.206 RESID 6 (R): H 8.874 8.874 8.622 0.252 RESID 7 (S): N 117.297 117.297 115.344 1.953 RESID 7 (S): HA 5.085 5.085 4.363 0.722 RESID 7 (S): H 8.936 8.936 8.406 0.530 RESID 10 (W): HA 4.745 4.745 4.807 -0.062 RESID 10 (W): H 7.235 7.235 8.584 -1.349 RESID 11 (D): N 117.787 117.787 118.800 -1.013 RESID 11 (D): HA 4.791 4.791 4.849 -0.058 RESID 11 (D): H 7.665 7.665 7.873 -0.208 RESID 13 (M): N 122.940 122.940 117.363 5.577 RESID 13 (M): HA 4.858 4.858 4.861 -0.003 RESID 13 (M): H 8.827 8.827 8.542 0.285 RESID 14 (T): N 121.214 121.214 114.073 7.141 RESID 14 (T): HA 5.262 5.262 4.510 0.752 RESID 14 (T): H 8.273 8.273 8.221 0.052 RESID 16 (D): N 122.962 122.962 126.414 -3.452 RESID 16 (D): HA 4.621 4.621 4.681 -0.060 RESID 16 (D): H 8.719 8.719 7.872 0.847 RESID 17 (A): N 118.368 118.368 122.183 -3.815 RESID 17 (A): HA 5.131 5.131 4.483 0.648 RESID 17 (A): H 8.670 8.670 8.351 0.319 RESID 18 (N): N 123.103 123.103 120.461 2.642 RESID 20 (Y): N 128.229 128.229 125.344 2.885 RESID 20 (Y): HA 4.588 4.588 4.236 0.352 RESID 20 (Y): H 7.004 7.004 8.752 -1.748 RESID 21 (D): HA 4.671 4.671 4.824 -0.153 RESID 21 (D): H 7.590 7.590 8.228 -0.638 RESID 23 (V): N 123.649 123.649 122.730 0.919 RESID 23 (V): HA 3.415 3.415 3.986 -0.571 RESID 23 (V): H 8.753 8.753 8.086 0.667 RESID 25 (K): N 119.120 119.120 119.768 -0.648 RESID 25 (K): HA 3.871 3.871 4.098 -0.227 RESID 25 (K): H 7.760 7.760 7.424 0.336 RESID 26 (I): N 117.483 117.483 120.014 -2.531 RESID 26 (I): HA 3.508 3.508 3.846 -0.338 RESID 26 (I): H 7.324 7.324 7.565 -0.241 RESID 27 (K): N 119.349 119.349 119.357 -0.008 RESID 27 (K): HA 4.400 4.400 4.075 0.325 RESID 27 (K): H 7.665 7.665 8.227 -0.562 RESID 28 (E): N 121.785 121.785 117.672 4.113 RESID 28 (E): HA 3.770 3.770 4.117 -0.347 RESID 28 (E): H 8.379 8.379 7.769 0.610 RESID 29 (H): N 122.422 122.422 115.645 6.777 RESID 29 (H): HA 4.203 4.203 4.386 -0.183 RESID 29 (H): H 7.590 7.590 7.633 -0.043 RESID 30 (V): N 121.437 121.437 116.889 4.548 RESID 30 (V): HA 3.477 3.477 3.994 -0.517 RESID 30 (V): H 8.412 8.412 7.284 1.128 RESID 32 (S): N 121.037 121.037 118.219 2.818 RESID 33 (K): N 125.831 125.831 117.887 7.944 RESID 33 (K): HA 3.757 3.757 4.443 -0.686 RESID 33 (K): H 8.918 8.918 7.532 1.386 RESID 34 (T): N 116.691 116.691 113.378 3.313 RESID 34 (T): HA 4.111 4.111 4.018 0.093 RESID 34 (T): H 7.961 7.961 7.527 0.434 RESID 35 (K): N 117.623 117.623 120.184 -2.561 RESID 35 (K): HA 4.352 4.352 4.184 0.168 RESID 35 (K): H 7.064 7.064 7.994 -0.930 RESID 36 (V): N 125.248 125.248 121.732 3.516 RESID 36 (V): HA 3.770 3.770 4.350 -0.580 RESID 36 (V): H 7.918 7.918 7.645 0.273 RESID 38 (V): HA 4.078 4.078 3.892 0.186 RESID 38 (V): H 8.409 8.409 7.956 0.453 RESID 39 (Q): N 115.805 115.805 126.527 -10.722 RESID 39 (Q): HA 4.162 4.162 4.215 -0.053 RESID 39 (Q): H 8.793 8.793 8.664 0.129 RESID 40 (D): N 120.069 120.069 115.135 4.934 RESID 40 (D): HA 4.769 4.769 4.932 -0.163 RESID 40 (D): H 7.590 7.590 8.362 -0.772 RESID 41 (Q): N 117.974 117.974 119.180 -1.206 RESID 41 (Q): HA 4.453 4.453 4.515 -0.062 RESID 41 (Q): H 7.046 7.046 7.784 -0.738 RESID 42 (V): N 123.686 123.686 120.810 2.876 RESID 42 (V): HA 4.175 4.175 4.583 -0.408 RESID 42 (V): H 8.842 8.842 8.345 0.497 RESID 43 (L): N 126.600 126.600 123.043 3.557 RESID 43 (L): HA 5.450 5.450 4.708 0.742 RESID 43 (L): H 9.208 9.208 7.973 1.235 RESID 44 (L): N 120.515 120.515 121.069 -0.554 RESID 44 (L): HA 5.178 5.178 5.078 0.100 RESID 44 (L): H 9.107 9.107 8.351 0.756 RESID 45 (L): N 124.199 124.199 121.967 2.232 RESID 45 (L): HA 4.706 4.706 4.716 -0.010 RESID 45 (L): H 8.551 8.551 7.984 0.568 RESID 48 (K): N 124.618 124.618 120.577 4.041 RESID 48 (K): HA 4.339 4.339 4.696 -0.357 RESID 48 (K): H 7.982 7.982 7.568 0.414 RESID 49 (I): N 126.507 126.507 120.819 5.688 RESID 49 (I): HA 4.018 4.018 4.667 -0.649 RESID 49 (I): H 8.399 8.399 8.409 -0.010 RESID 50 (L): N 128.139 128.139 128.050 0.089 RESID 50 (L): HA 4.126 4.126 4.561 -0.435 RESID 50 (L): H 8.652 8.652 8.572 0.080 RESID 51 (K): N 123.009 123.009 126.653 -3.644 RESID 51 (K): HA 4.714 4.714 4.485 0.229 RESID 51 (K): H 8.132 8.132 8.501 -0.369 RESID 56 (L): N 123.359 123.359 117.905 5.454 RESID 56 (L): HA 4.188 4.188 4.592 -0.404 RESID 56 (L): H 8.627 8.627 7.801 0.826 RESID 57 (S): N 113.706 113.706 116.376 -2.670 RESID 57 (S): HA 4.265 4.265 4.254 0.011 RESID 57 (S): H 8.719 8.719 7.847 0.872 RESID 59 (Y): N 120.883 120.883 119.651 1.232 RESID 59 (Y): HA 4.536 4.536 4.604 -0.068 RESID 59 (Y): H 7.737 7.737 7.908 -0.171 RESID 61 (I): N 117.591 117.591 117.400 0.191 RESID 61 (I): HA 4.099 4.099 4.605 -0.506 RESID 61 (I): H 6.997 6.997 7.781 -0.784 RESID 64 (E): N 126.670 126.670 120.272 6.398 RESID 64 (E): HA 4.559 4.559 4.204 0.355 RESID 64 (E): H 8.132 8.132 8.462 -0.330 RESID 67 (I): N 121.803 121.803 121.218 0.585 RESID 67 (I): HA 4.497 4.497 4.387 0.110 RESID 67 (I): H 8.488 8.488 8.366 0.122 RESID 68 (H): N 124.455 124.455 124.156 0.299 RESID 68 (H): HA 5.131 5.131 5.516 -0.385 RESID 68 (H): H 8.425 8.425 8.480 -0.055 RESID 69 (L): N 122.823 122.823 125.182 -2.359 RESID 69 (L): HA 5.317 5.317 5.086 0.231 RESID 69 (L): H 9.322 9.322 9.154 0.168 RESID 70 (T): N 118.743 118.743 111.266 7.477 RESID 70 (T): HA 5.009 5.009 4.745 0.264 RESID 70 (T): H 9.107 9.107 8.185 0.922 RESID 71 (L): N 126.880 126.880 121.117 5.763 RESID 71 (L): HA 5.363 5.363 4.662 0.701 RESID 71 (L): H 8.829 8.829 8.446 0.383 RESID 72 (K): N 128.792 128.792 123.354 5.438 RESID 72 (K): HA 4.683 4.683 4.707 -0.024 RESID 72 (K): H 9.570 9.570 8.832 0.738 RESID 73 (V): N 120.771 120.771 124.970 -4.199 RESID 73 (V): HA 4.807 4.807 4.641 0.166 RESID 73 (V): H 8.488 8.488 8.593 -0.105 RESID 74 (V): N 127.859 127.859 125.348 2.511 RESID 74 (V): HA 3.956 3.956 4.499 -0.543 RESID 74 (V): H 8.715 8.715 8.446 0.269 N HA C CA CB H RESID 3 (V): 12.174 -0.527 ----- ----- ----- 0.945 RESID 4 (H): 6.014 0.367 ----- ----- ----- 0.344 RESID 5 (V): 6.551 -0.735 ----- ----- ----- 0.988 RESID 6 (R): 5.414 0.206 ----- ----- ----- 0.252 RESID 7 (S): 1.953 0.722 ----- ----- ----- 0.530 RESID 10 (W): ----- -0.062 ----- ----- ----- -1.349 RESID 11 (D): -1.013 -0.058 ----- ----- ----- -0.208 RESID 13 (M): 5.577 -0.003 ----- ----- ----- 0.285 RESID 14 (T): 7.141 0.752 ----- ----- ----- 0.052 RESID 16 (D): -3.452 -0.060 ----- ----- ----- 0.847 RESID 17 (A): -3.815 0.648 ----- ----- ----- 0.319 RESID 18 (N): 2.642 ----- ----- ----- ----- ----- RESID 20 (Y): 2.885 0.352 ----- ----- ----- -1.748 RESID 21 (D): ----- -0.153 ----- ----- ----- -0.638 RESID 23 (V): 0.919 -0.571 ----- ----- ----- 0.667 RESID 25 (K): -0.648 -0.227 ----- ----- ----- 0.336 RESID 26 (I): -2.531 -0.338 ----- ----- ----- -0.241 RESID 27 (K): -0.008 0.325 ----- ----- ----- -0.562 RESID 28 (E): 4.113 -0.347 ----- ----- ----- 0.610 RESID 29 (H): 6.777 -0.183 ----- ----- ----- -0.043 RESID 30 (V): 4.548 -0.517 ----- ----- ----- 1.128 RESID 32 (S): 2.818 ----- ----- ----- ----- ----- RESID 33 (K): 7.944 -0.686 ----- ----- ----- 1.386 RESID 34 (T): 3.313 0.093 ----- ----- ----- 0.434 RESID 35 (K): -2.561 0.168 ----- ----- ----- -0.930 RESID 36 (V): 3.516 -0.580 ----- ----- ----- 0.273 RESID 38 (V): ----- 0.186 ----- ----- ----- 0.453 RESID 39 (Q): -10.722 -0.053 ----- ----- ----- 0.129 RESID 40 (D): 4.934 -0.163 ----- ----- ----- -0.772 RESID 41 (Q): -1.206 -0.062 ----- ----- ----- -0.738 RESID 42 (V): 2.876 -0.408 ----- ----- ----- 0.497 RESID 43 (L): 3.557 0.742 ----- ----- ----- 1.235 RESID 44 (L): -0.554 0.100 ----- ----- ----- 0.756 RESID 45 (L): 2.232 -0.010 ----- ----- ----- 0.568 RESID 48 (K): 4.041 -0.357 ----- ----- ----- 0.414 RESID 49 (I): 5.688 -0.649 ----- ----- ----- -0.010 RESID 50 (L): 0.089 -0.435 ----- ----- ----- 0.080 RESID 51 (K): -3.644 0.229 ----- ----- ----- -0.369 RESID 56 (L): 5.454 -0.404 ----- ----- ----- 0.826 RESID 57 (S): -2.670 0.011 ----- ----- ----- 0.872 RESID 59 (Y): 1.232 -0.068 ----- ----- ----- -0.171 RESID 61 (I): 0.191 -0.506 ----- ----- ----- -0.784 RESID 64 (E): 6.398 0.355 ----- ----- ----- -0.330 RESID 67 (I): 0.585 0.110 ----- ----- ----- 0.122 RESID 68 (H): 0.299 -0.385 ----- ----- ----- -0.055 RESID 69 (L): -2.359 0.231 ----- ----- ----- 0.168 RESID 70 (T): 7.477 0.264 ----- ----- ----- 0.922 RESID 71 (L): 5.763 0.701 ----- ----- ----- 0.383 RESID 72 (K): 5.438 -0.024 ----- ----- ----- 0.738 RESID 73 (V): -4.199 0.166 ----- ----- ----- -0.105 RESID 74 (V): 2.511 -0.543 ----- ----- ----- 0.269 DATA CS_STAT_INFO N RMS: 4.694 ppm Count: 49 Average Difference: -2.253 +/- 4.160 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 50 Average Difference: 0.053 +/- 0.396 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: 0.670 ppm Count: 50 Average Difference: -0.171 +/- 0.654 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.896 123.896 116.960 6.936 RESID 2 (C): HA 4.643 4.643 4.905 -0.262 RESID 2 (C): H 8.271 8.271 8.457 -0.186 RESID 3 (V): N 128.209 128.209 115.130 13.079 RESID 3 (V): HA 4.225 4.225 4.731 -0.506 RESID 3 (V): H 8.930 8.930 7.880 1.050 RESID 4 (H): N 126.227 126.227 119.809 6.418 RESID 4 (H): HA 5.364 5.364 4.999 0.365 RESID 4 (H): H 8.723 8.723 8.349 0.374 RESID 5 (V): N 122.706 122.706 115.292 7.414 RESID 5 (V): HA 4.636 4.636 5.134 -0.498 RESID 5 (V): H 9.400 9.400 8.473 0.927 RESID 6 (R): N 130.121 130.121 125.103 5.018 RESID 6 (R): HA 4.992 4.992 4.758 0.234 RESID 6 (R): H 8.874 8.874 8.556 0.318 RESID 7 (S): N 117.297 117.297 114.676 2.621 RESID 7 (S): HA 5.085 5.085 4.269 0.816 RESID 7 (S): H 8.936 8.936 8.671 0.265 RESID 10 (W): HA 4.745 4.745 5.023 -0.278 RESID 10 (W): H 7.235 7.235 7.923 -0.688 RESID 11 (D): N 117.787 117.787 119.680 -1.893 RESID 11 (D): HA 4.791 4.791 4.825 -0.034 RESID 11 (D): H 7.665 7.665 7.444 0.221 RESID 13 (M): N 122.940 122.940 119.740 3.200 RESID 13 (M): HA 4.858 4.858 4.895 -0.037 RESID 13 (M): H 8.827 8.827 8.830 -0.003 RESID 14 (T): N 121.214 121.214 113.231 7.983 RESID 14 (T): HA 5.262 5.262 4.614 0.648 RESID 14 (T): H 8.273 8.273 8.052 0.221 RESID 16 (D): N 122.962 122.962 126.769 -3.807 RESID 16 (D): HA 4.621 4.621 4.857 -0.236 RESID 16 (D): H 8.719 8.719 8.078 0.641 RESID 17 (A): N 118.368 118.368 124.054 -5.686 RESID 17 (A): HA 5.131 5.131 4.623 0.508 RESID 17 (A): H 8.670 8.670 8.425 0.245 RESID 18 (N): N 123.103 123.103 120.367 2.736 RESID 20 (Y): N 128.229 128.229 124.054 4.175 RESID 20 (Y): HA 4.588 4.588 4.568 0.020 RESID 20 (Y): H 7.004 7.004 8.411 -1.407 RESID 21 (D): HA 4.671 4.671 5.000 -0.329 RESID 21 (D): H 7.590 7.590 8.076 -0.486 RESID 23 (V): N 123.649 123.649 119.442 4.207 RESID 23 (V): HA 3.415 3.415 4.052 -0.637 RESID 23 (V): H 8.753 8.753 7.868 0.885 RESID 25 (K): N 119.120 119.120 119.554 -0.434 RESID 25 (K): HA 3.871 3.871 4.024 -0.153 RESID 25 (K): H 7.760 7.760 7.427 0.333 RESID 26 (I): N 117.483 117.483 119.472 -1.989 RESID 26 (I): HA 3.508 3.508 3.940 -0.432 RESID 26 (I): H 7.324 7.324 7.746 -0.422 RESID 27 (K): N 119.349 119.349 119.639 -0.290 RESID 27 (K): HA 4.400 4.400 4.078 0.322 RESID 27 (K): H 7.665 7.665 8.204 -0.539 RESID 28 (E): N 121.785 121.785 117.767 4.018 RESID 28 (E): HA 3.770 3.770 4.096 -0.326 RESID 28 (E): H 8.379 8.379 7.997 0.382 RESID 29 (H): N 122.422 122.422 116.936 5.486 RESID 29 (H): HA 4.203 4.203 4.377 -0.174 RESID 29 (H): H 7.590 7.590 7.635 -0.045 RESID 30 (V): N 121.437 121.437 115.546 5.891 RESID 30 (V): HA 3.477 3.477 3.873 -0.396 RESID 30 (V): H 8.412 8.412 7.151 1.261 RESID 32 (S): N 121.037 121.037 119.724 1.313 RESID 33 (K): N 125.831 125.831 117.160 8.671 RESID 33 (K): HA 3.757 3.757 4.441 -0.684 RESID 33 (K): H 8.918 8.918 7.425 1.493 RESID 34 (T): N 116.691 116.691 114.104 2.587 RESID 34 (T): HA 4.111 4.111 4.083 0.028 RESID 34 (T): H 7.961 7.961 7.479 0.482 RESID 35 (K): N 117.623 117.623 119.993 -2.370 RESID 35 (K): HA 4.352 4.352 4.240 0.112 RESID 35 (K): H 7.064 7.064 8.064 -1.000 RESID 36 (V): N 125.248 125.248 121.277 3.971 RESID 36 (V): HA 3.770 3.770 4.410 -0.640 RESID 36 (V): H 7.918 7.918 7.690 0.228 RESID 38 (V): HA 4.078 4.078 3.956 0.122 RESID 38 (V): H 8.409 8.409 7.789 0.620 RESID 39 (Q): N 115.805 115.805 123.994 -8.189 RESID 39 (Q): HA 4.162 4.162 4.210 -0.048 RESID 39 (Q): H 8.793 8.793 8.565 0.228 RESID 40 (D): N 120.069 120.069 114.394 5.675 RESID 40 (D): HA 4.769 4.769 4.832 -0.063 RESID 40 (D): H 7.590 7.590 8.305 -0.715 RESID 41 (Q): N 117.974 117.974 118.930 -0.956 RESID 41 (Q): HA 4.453 4.453 4.536 -0.083 RESID 41 (Q): H 7.046 7.046 7.755 -0.709 RESID 42 (V): N 123.686 123.686 119.864 3.822 RESID 42 (V): HA 4.175 4.175 4.612 -0.437 RESID 42 (V): H 8.842 8.842 8.316 0.526 RESID 43 (L): N 126.600 126.600 121.748 4.852 RESID 43 (L): HA 5.450 5.450 4.753 0.697 RESID 43 (L): H 9.208 9.208 7.809 1.399 RESID 44 (L): N 120.515 120.515 121.982 -1.467 RESID 44 (L): HA 5.178 5.178 5.174 0.004 RESID 44 (L): H 9.107 9.107 8.824 0.283 RESID 45 (L): N 124.199 124.199 123.799 0.400 RESID 45 (L): HA 4.706 4.706 4.509 0.197 RESID 45 (L): H 8.551 8.551 8.750 -0.199 RESID 48 (K): N 124.618 124.618 116.788 7.830 RESID 48 (K): HA 4.339 4.339 4.647 -0.308 RESID 48 (K): H 7.982 7.982 7.156 0.826 RESID 49 (I): N 126.507 126.507 120.399 6.108 RESID 49 (I): HA 4.018 4.018 4.755 -0.737 RESID 49 (I): H 8.399 8.399 8.415 -0.016 RESID 50 (L): N 128.139 128.139 127.024 1.115 RESID 50 (L): HA 4.126 4.126 4.489 -0.363 RESID 50 (L): H 8.652 8.652 8.591 0.061 RESID 51 (K): N 123.009 123.009 124.008 -0.999 RESID 51 (K): HA 4.714 4.714 4.513 0.201 RESID 51 (K): H 8.132 8.132 8.570 -0.438 RESID 56 (L): N 123.359 123.359 119.862 3.497 RESID 56 (L): HA 4.188 4.188 4.452 -0.264 RESID 56 (L): H 8.627 8.627 8.106 0.521 RESID 57 (S): N 113.706 113.706 114.098 -0.392 RESID 57 (S): HA 4.265 4.265 4.118 0.147 RESID 57 (S): H 8.719 8.719 8.413 0.306 RESID 59 (Y): N 120.883 120.883 119.475 1.408 RESID 59 (Y): HA 4.536 4.536 4.699 -0.163 RESID 59 (Y): H 7.737 7.737 7.953 -0.216 RESID 61 (I): N 117.591 117.591 121.165 -3.574 RESID 61 (I): HA 4.099 4.099 4.517 -0.418 RESID 61 (I): H 6.997 6.997 8.354 -1.357 RESID 64 (E): N 126.670 126.670 120.273 6.397 RESID 64 (E): HA 4.559 4.559 4.196 0.363 RESID 64 (E): H 8.132 8.132 8.489 -0.357 RESID 67 (I): N 121.803 121.803 119.775 2.028 RESID 67 (I): HA 4.497 4.497 4.530 -0.033 RESID 67 (I): H 8.488 8.488 8.639 -0.151 RESID 68 (H): N 124.455 124.455 122.429 2.026 RESID 68 (H): HA 5.131 5.131 5.282 -0.151 RESID 68 (H): H 8.425 8.425 8.463 -0.038 RESID 69 (L): N 122.823 122.823 125.336 -2.513 RESID 69 (L): HA 5.317 5.317 5.107 0.210 RESID 69 (L): H 9.322 9.322 9.101 0.221 RESID 70 (T): N 118.743 118.743 111.810 6.933 RESID 70 (T): HA 5.009 5.009 4.661 0.348 RESID 70 (T): H 9.107 9.107 8.174 0.933 RESID 71 (L): N 126.880 126.880 125.017 1.863 RESID 71 (L): HA 5.363 5.363 4.778 0.585 RESID 71 (L): H 8.829 8.829 8.200 0.629 RESID 72 (K): N 128.792 128.792 125.653 3.139 RESID 72 (K): HA 4.683 4.683 4.673 0.010 RESID 72 (K): H 9.570 9.570 8.637 0.933 RESID 73 (V): N 120.771 120.771 124.316 -3.545 RESID 73 (V): HA 4.807 4.807 4.605 0.202 RESID 73 (V): H 8.488 8.488 8.458 0.030 RESID 74 (V): N 127.859 127.859 121.583 6.276 RESID 74 (V): HA 3.956 3.956 4.556 -0.600 RESID 74 (V): H 8.715 8.715 8.169 0.546 N HA C CA CB H RESID 3 (V): 13.079 -0.506 ----- ----- ----- 1.050 RESID 4 (H): 6.418 0.365 ----- ----- ----- 0.374 RESID 5 (V): 7.414 -0.498 ----- ----- ----- 0.927 RESID 6 (R): 5.018 0.234 ----- ----- ----- 0.318 RESID 7 (S): 2.621 0.816 ----- ----- ----- 0.265 RESID 10 (W): ----- -0.278 ----- ----- ----- -0.688 RESID 11 (D): -1.893 -0.034 ----- ----- ----- 0.221 RESID 13 (M): 3.200 -0.037 ----- ----- ----- -0.003 RESID 14 (T): 7.983 0.648 ----- ----- ----- 0.221 RESID 16 (D): -3.807 -0.236 ----- ----- ----- 0.641 RESID 17 (A): -5.686 0.508 ----- ----- ----- 0.245 RESID 18 (N): 2.736 ----- ----- ----- ----- ----- RESID 20 (Y): 4.175 0.020 ----- ----- ----- -1.407 RESID 21 (D): ----- -0.329 ----- ----- ----- -0.486 RESID 23 (V): 4.207 -0.637 ----- ----- ----- 0.885 RESID 25 (K): -0.434 -0.153 ----- ----- ----- 0.333 RESID 26 (I): -1.989 -0.432 ----- ----- ----- -0.422 RESID 27 (K): -0.290 0.322 ----- ----- ----- -0.539 RESID 28 (E): 4.018 -0.326 ----- ----- ----- 0.382 RESID 29 (H): 5.486 -0.174 ----- ----- ----- -0.045 RESID 30 (V): 5.891 -0.396 ----- ----- ----- 1.261 RESID 32 (S): 1.313 ----- ----- ----- ----- ----- RESID 33 (K): 8.671 -0.684 ----- ----- ----- 1.493 RESID 34 (T): 2.587 0.028 ----- ----- ----- 0.482 RESID 35 (K): -2.370 0.112 ----- ----- ----- -1.000 RESID 36 (V): 3.971 -0.640 ----- ----- ----- 0.228 RESID 38 (V): ----- 0.122 ----- ----- ----- 0.620 RESID 39 (Q): -8.189 -0.048 ----- ----- ----- 0.228 RESID 40 (D): 5.675 -0.063 ----- ----- ----- -0.715 RESID 41 (Q): -0.956 -0.083 ----- ----- ----- -0.709 RESID 42 (V): 3.822 -0.437 ----- ----- ----- 0.526 RESID 43 (L): 4.852 0.697 ----- ----- ----- 1.399 RESID 44 (L): -1.467 0.004 ----- ----- ----- 0.283 RESID 45 (L): 0.400 0.197 ----- ----- ----- -0.199 RESID 48 (K): 7.830 -0.308 ----- ----- ----- 0.826 RESID 49 (I): 6.108 -0.737 ----- ----- ----- -0.016 RESID 50 (L): 1.115 -0.363 ----- ----- ----- 0.061 RESID 51 (K): -0.999 0.201 ----- ----- ----- -0.438 RESID 56 (L): 3.497 -0.264 ----- ----- ----- 0.521 RESID 57 (S): -0.392 0.147 ----- ----- ----- 0.306 RESID 59 (Y): 1.408 -0.163 ----- ----- ----- -0.216 RESID 61 (I): -3.574 -0.418 ----- ----- ----- -1.357 RESID 64 (E): 6.397 0.363 ----- ----- ----- -0.357 RESID 67 (I): 2.028 -0.033 ----- ----- ----- -0.151 RESID 68 (H): 2.026 -0.151 ----- ----- ----- -0.038 RESID 69 (L): -2.513 0.210 ----- ----- ----- 0.221 RESID 70 (T): 6.933 0.348 ----- ----- ----- 0.933 RESID 71 (L): 1.863 0.585 ----- ----- ----- 0.629 RESID 72 (K): 3.139 0.010 ----- ----- ----- 0.933 RESID 73 (V): -3.545 0.202 ----- ----- ----- 0.030 RESID 74 (V): 6.276 -0.600 ----- ----- ----- 0.546 DATA CS_STAT_INFO N RMS: 4.828 ppm Count: 49 Average Difference: -2.469 +/- 4.191 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 50 Average Difference: 0.063 +/- 0.377 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: 0.660 ppm Count: 50 Average Difference: -0.168 +/- 0.644 ppm