For BMRB entry 19258: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.356 0.000 RESID 2 (L): C 177.736 177.736 176.503 1.233 RESID 2 (L): CA 55.618 55.618 55.369 0.249 RESID 2 (L): CB 42.281 42.281 42.301 -0.020 RESID 3 (E): N 121.428 121.428 125.053 -3.625 RESID 3 (E): HA 4.242 4.242 4.533 -0.291 RESID 3 (E): C 176.304 176.304 175.534 0.770 RESID 3 (E): CA 57.140 57.140 56.242 0.898 RESID 3 (E): CB 29.773 29.773 31.457 -1.684 RESID 3 (E): H 8.891 8.891 8.464 0.427 RESID 4 (H): N 120.267 120.267 122.735 -2.468 RESID 4 (H): HA 4.613 4.613 4.383 0.230 RESID 4 (H): C 175.467 175.467 176.644 -1.177 RESID 4 (H): CA 56.692 56.692 57.664 -0.972 RESID 4 (H): CB 30.899 30.899 30.074 0.825 RESID 4 (H): H 8.286 8.286 8.814 -0.528 RESID 5 (M): N 122.179 122.179 120.988 1.191 RESID 5 (M): HA 4.472 4.472 4.373 0.099 RESID 5 (M): C 175.831 175.831 175.315 0.516 RESID 5 (M): CA 55.348 55.348 55.249 0.099 RESID 5 (M): CB 32.911 32.911 31.554 1.357 RESID 5 (M): H 8.224 8.224 8.202 0.022 RESID 6 (A): N 125.265 125.265 126.973 -1.708 RESID 6 (A): HA 4.304 4.304 4.457 -0.153 RESID 6 (A): C 177.596 177.596 176.771 0.825 RESID 6 (A): CA 52.679 52.679 51.624 1.055 RESID 6 (A): CB 19.297 19.297 18.913 0.384 RESID 6 (A): H 8.372 8.372 8.058 0.314 RESID 7 (D): N 119.846 119.846 121.052 -1.206 RESID 7 (D): HA 4.599 4.599 4.669 -0.070 RESID 7 (D): C 176.400 176.400 177.368 -0.968 RESID 7 (D): CA 54.597 54.597 54.516 0.081 RESID 7 (D): CB 41.252 41.252 41.864 -0.612 RESID 7 (D): H 8.382 8.382 8.195 0.187 RESID 8 (E): N 121.200 121.200 119.469 1.731 RESID 8 (E): HA 4.283 4.283 4.178 0.105 RESID 8 (E): C 176.564 176.564 177.294 -0.730 RESID 8 (E): CA 56.791 56.791 58.124 -1.333 RESID 8 (E): CB 30.359 30.359 29.069 1.290 RESID 8 (E): H 8.417 8.417 8.966 -0.549 RESID 9 (E): N 121.984 121.984 117.643 4.341 RESID 9 (E): HA 4.255 4.255 4.488 -0.233 RESID 9 (E): C 176.217 176.217 176.907 -0.690 RESID 9 (E): CA 56.528 56.528 55.929 0.599 RESID 9 (E): CB 30.424 30.424 29.711 0.713 RESID 9 (E): H 8.425 8.425 8.235 0.190 RESID 10 (K): N 123.894 123.894 118.949 4.945 RESID 10 (K): HA 4.322 4.322 4.332 -0.010 RESID 10 (K): C 176.274 176.274 176.942 -0.668 RESID 10 (K): CA 56.401 56.401 56.612 -0.211 RESID 10 (K): CB 32.607 32.607 33.278 -0.671 RESID 10 (K): H 8.355 8.355 7.642 0.713 RESID 11 (L): N 125.448 125.448 121.899 3.549 RESID 11 (L): HA 4.708 4.708 4.097 0.611 RESID 11 (L): C 174.153 174.153 175.462 -1.309 RESID 11 (L): CA 52.660 52.660 53.664 -1.004 RESID 11 (L): CB 42.469 42.469 41.235 1.234 RESID 11 (L): H 8.631 8.631 7.940 0.691 RESID 12 (P): HA 4.889 4.889 4.701 0.188 RESID 12 (P): CA 61.545 61.545 61.174 0.371 RESID 12 (P): CB 29.837 29.837 31.068 -1.231 RESID 13 (P): HA 4.382 4.382 4.388 -0.006 RESID 13 (P): C 177.066 177.066 177.932 -0.866 RESID 13 (P): CA 64.387 64.387 64.072 0.315 RESID 13 (P): CB 31.992 31.992 31.871 0.121 RESID 14 (G): N 111.904 111.904 110.244 1.660 RESID 14 (G): C 172.895 172.895 173.672 -0.777 RESID 14 (G): CA 44.983 44.983 44.502 0.481 RESID 14 (G): H 8.792 8.792 8.468 0.324 RESID 15 (W): N 117.202 117.202 120.055 -2.853 RESID 15 (W): HA 5.325 5.325 4.995 0.330 RESID 15 (W): C 176.565 176.565 175.634 0.931 RESID 15 (W): CA 57.194 57.194 56.725 0.469 RESID 15 (W): CB 32.583 32.583 31.160 1.423 RESID 15 (W): H 7.403 7.403 7.675 -0.272 RESID 16 (E): N 120.928 120.928 118.871 2.057 RESID 16 (E): HA 4.879 4.879 4.736 0.143 RESID 16 (E): C 174.084 174.084 174.852 -0.768 RESID 16 (E): CA 54.808 54.808 55.341 -0.533 RESID 16 (E): CB 34.707 34.707 34.356 0.351 RESID 16 (E): H 9.855 9.855 8.881 0.974 RESID 17 (K): N 125.558 125.558 126.981 -1.423 RESID 17 (K): HA 4.457 4.457 4.775 -0.318 RESID 17 (K): C 175.463 175.463 175.834 -0.371 RESID 17 (K): CA 56.121 56.121 55.741 0.380 RESID 17 (K): CB 34.015 34.015 32.341 1.674 RESID 17 (K): H 8.981 8.981 9.013 -0.032 RESID 18 (R): N 126.826 126.826 125.656 1.170 RESID 18 (R): HA 4.473 4.473 4.587 -0.114 RESID 18 (R): C 173.197 173.197 173.791 -0.594 RESID 18 (R): CA 54.534 54.534 54.078 0.456 RESID 18 (R): CB 34.633 34.633 33.874 0.759 RESID 18 (R): H 8.823 8.823 8.723 0.100 RESID 19 (M): N 117.434 117.434 119.363 -1.929 RESID 19 (M): HA 4.948 4.948 5.090 -0.142 RESID 19 (M): C 176.693 176.693 175.215 1.478 RESID 19 (M): CA 54.110 54.110 54.246 -0.136 RESID 19 (M): CB 34.442 34.442 36.237 -1.795 RESID 19 (M): H 8.257 8.257 8.404 -0.147 RESID 20 (S): N 121.115 121.115 121.228 -0.113 RESID 20 (S): HA 4.788 4.788 4.530 0.258 RESID 20 (S): C 176.191 176.191 175.494 0.697 RESID 20 (S): CA 57.775 57.775 58.506 -0.731 RESID 20 (S): CB 63.433 63.433 63.888 -0.455 RESID 20 (S): H 9.065 9.065 9.238 -0.173 RESID 21 (R): HA 4.199 4.199 4.174 0.025 RESID 21 (R): CA 58.504 58.504 58.023 0.481 RESID 21 (R): CB 30.032 30.032 29.611 0.421 RESID 22 (S): HA 4.418 4.418 4.301 0.117 RESID 22 (S): CA 59.979 59.979 60.506 -0.527 RESID 22 (S): CB 62.892 62.892 63.473 -0.581 RESID 23 (S): HA 4.672 4.672 4.685 -0.013 RESID 23 (S): C 175.707 175.707 175.153 0.554 RESID 23 (S): CA 58.279 58.279 58.366 -0.087 RESID 23 (S): CB 65.694 65.694 65.488 0.206 RESID 24 (G): N 112.205 112.205 112.156 0.049 RESID 24 (G): C 173.424 173.424 173.306 0.118 RESID 24 (G): CA 46.317 46.317 44.974 1.343 RESID 24 (G): H 8.170 8.170 8.519 -0.349 RESID 25 (R): N 119.359 119.359 120.836 -1.477 RESID 25 (R): HA 4.514 4.514 4.652 -0.138 RESID 25 (R): C 176.089 176.089 175.898 0.191 RESID 25 (R): CA 56.111 56.111 54.402 1.709 RESID 25 (R): CB 32.780 32.780 31.159 1.621 RESID 25 (R): H 7.695 7.695 7.708 -0.013 RESID 26 (V): N 124.995 124.995 127.344 -2.349 RESID 26 (V): HA 4.750 4.750 4.406 0.344 RESID 26 (V): C 175.248 175.248 176.601 -1.353 RESID 26 (V): CA 62.247 62.247 63.390 -1.143 RESID 26 (V): CB 33.016 33.016 31.493 1.523 RESID 26 (V): H 8.570 8.570 8.747 -0.177 RESID 27 (Y): N 121.587 121.587 123.128 -1.541 RESID 27 (Y): HA 4.931 4.931 4.793 0.138 RESID 27 (Y): C 170.738 170.738 173.170 -2.432 RESID 27 (Y): CA 55.484 55.484 55.854 -0.370 RESID 27 (Y): CB 39.898 39.898 40.404 -0.506 RESID 27 (Y): H 8.756 8.756 9.056 -0.300 RESID 28 (Y): N 117.065 117.065 116.982 0.083 RESID 28 (Y): HA 5.279 5.279 5.179 0.100 RESID 28 (Y): C 174.276 174.276 174.555 -0.279 RESID 28 (Y): CA 57.193 57.193 56.317 0.876 RESID 28 (Y): CB 41.315 41.315 41.182 0.133 RESID 28 (Y): H 9.024 9.024 8.574 0.450 RESID 29 (F): N 124.816 124.816 122.314 2.502 RESID 29 (F): HA 5.625 5.625 5.118 0.507 RESID 29 (F): C 172.638 172.638 173.213 -0.575 RESID 29 (F): CA 55.977 55.977 55.886 0.091 RESID 29 (F): CB 44.449 44.449 43.050 1.399 RESID 29 (F): H 9.442 9.442 9.564 -0.122 RESID 30 (N): N 128.938 128.938 126.033 2.905 RESID 30 (N): HA 4.450 4.450 4.463 -0.013 RESID 30 (N): C 174.648 174.648 174.780 -0.132 RESID 30 (N): CA 50.619 50.619 51.100 -0.481 RESID 30 (N): CB 38.193 38.193 38.578 -0.385 RESID 30 (N): H 8.123 8.123 8.628 -0.505 RESID 31 (H): N 121.514 121.514 121.339 0.175 RESID 31 (H): HA 4.110 4.110 4.241 -0.131 RESID 31 (H): C 176.224 176.224 175.626 0.598 RESID 31 (H): CA 57.889 57.889 56.673 1.216 RESID 31 (H): CB 30.487 30.487 29.192 1.295 RESID 31 (H): H 8.201 8.201 7.665 0.536 RESID 32 (I): N 121.479 121.479 120.556 0.923 RESID 32 (I): HA 3.852 3.852 3.951 -0.099 RESID 32 (I): C 178.171 178.171 177.129 1.042 RESID 32 (I): CA 63.409 63.409 62.816 0.592 RESID 32 (I): CB 37.191 37.191 38.552 -1.361 RESID 32 (I): H 8.260 8.260 7.844 0.416 RESID 33 (T): N 107.936 107.936 112.836 -4.900 RESID 33 (T): HA 4.106 4.106 4.305 -0.199 RESID 33 (T): C 176.108 176.108 174.583 1.525 RESID 33 (T): CA 61.293 61.293 61.580 -0.287 RESID 33 (T): CB 70.098 70.098 69.698 0.400 RESID 33 (T): H 7.424 7.424 8.079 -0.655 RESID 34 (N): N 118.213 118.213 119.336 -1.123 RESID 34 (N): HA 4.131 4.131 4.532 -0.401 RESID 34 (N): C 173.368 173.368 173.366 0.002 RESID 34 (N): CA 55.065 55.065 54.360 0.705 RESID 34 (N): CB 37.599 37.599 37.161 0.438 RESID 34 (N): H 8.088 8.088 7.928 0.160 RESID 35 (A): N 121.789 121.789 122.204 -0.415 RESID 35 (A): HA 4.454 4.454 4.685 -0.231 RESID 35 (A): C 175.462 175.462 175.624 -0.162 RESID 35 (A): CA 52.112 52.112 50.996 1.116 RESID 35 (A): CB 20.897 20.897 21.348 -0.451 RESID 35 (A): H 7.142 7.142 7.376 -0.234 RESID 36 (S): N 112.101 112.101 118.395 -6.294 RESID 36 (S): HA 6.041 6.041 5.612 0.429 RESID 36 (S): C 174.028 174.028 173.236 0.792 RESID 36 (S): CA 56.962 56.962 57.366 -0.404 RESID 36 (S): CB 66.789 66.789 66.248 0.541 RESID 36 (S): H 8.290 8.290 8.593 -0.303 RESID 37 (Q): N 116.631 116.631 120.223 -3.592 RESID 37 (Q): HA 4.856 4.856 4.502 0.354 RESID 37 (Q): C 174.644 174.644 174.911 -0.267 RESID 37 (Q): CA 54.723 54.723 55.327 -0.604 RESID 37 (Q): CB 32.099 32.099 30.299 1.800 RESID 37 (Q): H 9.377 9.377 9.308 0.069 RESID 38 (W): N 120.543 120.543 119.621 0.922 RESID 38 (W): HA 5.025 5.025 4.643 0.383 RESID 38 (W): C 177.164 177.164 175.947 1.217 RESID 38 (W): CA 58.855 58.855 56.526 2.329 RESID 38 (W): CB 30.786 30.786 29.410 1.376 RESID 38 (W): H 8.631 8.631 7.941 0.690 RESID 39 (E): N 117.041 117.041 121.527 -4.486 RESID 39 (E): HA 4.416 4.416 4.434 -0.018 RESID 39 (E): C 175.723 175.723 176.435 -0.712 RESID 39 (E): CA 55.965 55.965 55.917 0.048 RESID 39 (E): CB 30.292 30.292 29.706 0.586 RESID 39 (E): H 8.129 8.129 7.936 0.193 RESID 40 (R): N 125.150 125.150 126.523 -1.373 RESID 40 (R): HA 2.647 2.647 3.795 -1.148 RESID 40 (R): C 174.617 174.617 175.091 -0.474 RESID 40 (R): CA 54.192 54.192 55.258 -1.066 RESID 40 (R): CB 30.062 30.062 29.352 0.709 RESID 40 (R): H 8.535 8.535 8.517 0.018 RESID 41 (P): HA 3.926 3.926 4.066 -0.140 RESID 41 (P): C 175.438 175.438 175.708 -0.270 RESID 41 (P): CA 61.917 61.917 62.169 -0.252 RESID 41 (P): CB 31.366 31.366 31.515 -0.149 RESID 42 (S): N 115.552 115.552 114.434 1.118 RESID 42 (S): HA 4.323 4.323 4.562 -0.239 RESID 42 (S): C 173.810 173.810 173.560 0.250 RESID 42 (S): CA 57.902 57.902 58.270 -0.367 RESID 42 (S): CB 64.522 64.522 63.642 0.880 RESID 42 (S): H 8.196 8.196 8.376 -0.180 N HA C CA CB H RESID 3 (E): -3.625 -0.291 0.770 0.898 -1.684 0.427 RESID 4 (H): -2.468 0.230 -1.177 -0.972 0.825 -0.528 RESID 5 (M): 1.191 0.099 0.516 0.099 1.357 0.022 RESID 6 (A): -1.708 -0.153 0.825 1.055 0.384 0.314 RESID 7 (D): -1.206 -0.070 -0.968 0.081 -0.612 0.187 RESID 8 (E): 1.731 0.105 -0.730 -1.333 1.290 -0.549 RESID 9 (E): 4.341 -0.233 -0.690 0.599 0.713 0.190 RESID 10 (K): 4.945 -0.010 -0.668 -0.211 -0.671 0.713 RESID 11 (L): 3.549 0.611 -1.309 -1.004 1.234 0.691 RESID 12 (P): ----- 0.188 ----- 0.371 -1.231 ----- RESID 13 (P): ----- -0.006 -0.866 0.315 0.121 ----- RESID 14 (G): 1.660 ----- -0.777 0.481 ----- 0.324 RESID 15 (W): -2.853 0.330 0.931 0.469 1.423 -0.272 RESID 16 (E): 2.057 0.143 -0.768 -0.533 0.351 0.974 RESID 17 (K): -1.423 -0.318 -0.371 0.380 1.674 -0.032 RESID 18 (R): 1.170 -0.114 -0.594 0.456 0.759 0.100 RESID 19 (M): -1.929 -0.142 1.478 -0.136 -1.795 -0.147 RESID 20 (S): -0.113 0.258 0.697 -0.731 -0.455 -0.173 RESID 21 (R): ----- 0.025 ----- 0.481 0.421 ----- RESID 22 (S): ----- 0.117 ----- -0.527 -0.581 ----- RESID 23 (S): ----- -0.013 0.554 -0.087 0.206 ----- RESID 24 (G): 0.049 ----- 0.118 1.343 ----- -0.349 RESID 25 (R): -1.477 -0.138 0.191 1.709 1.621 -0.013 RESID 26 (V): -2.349 0.344 -1.353 -1.143 1.523 -0.177 RESID 27 (Y): -1.541 0.138 -2.432 -0.370 -0.506 -0.300 RESID 28 (Y): 0.083 0.100 -0.279 0.876 0.133 0.450 RESID 29 (F): 2.502 0.507 -0.575 0.091 1.399 -0.122 RESID 30 (N): 2.905 -0.013 -0.132 -0.481 -0.385 -0.505 RESID 31 (H): 0.175 -0.131 0.598 1.216 1.295 0.536 RESID 32 (I): 0.923 -0.099 1.042 0.592 -1.361 0.416 RESID 33 (T): -4.900 -0.199 1.525 -0.287 0.400 -0.655 RESID 34 (N): -1.123 -0.401 0.002 0.705 0.438 0.160 RESID 35 (A): -0.415 -0.231 -0.162 1.116 -0.451 -0.234 RESID 36 (S): -6.294 0.429 0.792 -0.404 0.541 -0.303 RESID 37 (Q): -3.592 0.354 -0.267 -0.604 1.800 0.069 RESID 38 (W): 0.922 0.383 1.217 2.329 1.376 0.690 RESID 39 (E): -4.486 -0.018 -0.712 0.048 0.586 0.193 RESID 40 (R): -1.373 -1.148 -0.474 -1.066 0.709 0.018 RESID 41 (P): ----- -0.140 -0.270 -0.252 -0.149 ----- RESID 42 (S): 1.118 -0.239 0.250 -0.367 0.880 -0.180 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 34 Average Difference: 0.399 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 43 Average Difference: -0.035 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 38 Average Difference: 0.075 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.806 ppm Count: 41 Average Difference: -0.133 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 39 Average Difference: -0.348 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 34 Average Difference: -0.057 +/- 0.402 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.138 0.218 RESID 2 (L): C 177.736 177.736 177.648 0.088 RESID 2 (L): CA 55.618 55.618 55.346 0.272 RESID 2 (L): CB 42.281 42.281 40.832 1.449 RESID 3 (E): N 121.428 121.428 120.915 0.513 RESID 3 (E): HA 4.242 4.242 4.136 0.106 RESID 3 (E): C 176.304 176.304 177.533 -1.229 RESID 3 (E): CA 57.140 57.140 58.260 -1.120 RESID 3 (E): CB 29.773 29.773 30.065 -0.292 RESID 3 (E): H 8.891 8.891 8.051 0.840 RESID 4 (H): N 120.267 120.267 110.149 10.118 RESID 4 (H): HA 4.613 4.613 4.811 -0.198 RESID 4 (H): C 175.467 175.467 175.404 0.063 RESID 4 (H): CA 56.692 56.692 55.169 1.523 RESID 4 (H): CB 30.899 30.899 31.209 -0.310 RESID 4 (H): H 8.286 8.286 7.495 0.791 RESID 5 (M): N 122.179 122.179 122.745 -0.566 RESID 5 (M): HA 4.472 4.472 4.423 0.049 RESID 5 (M): C 175.831 175.831 175.266 0.565 RESID 5 (M): CA 55.348 55.348 53.257 2.091 RESID 5 (M): CB 32.911 32.911 29.761 3.150 RESID 5 (M): H 8.224 8.224 7.515 0.709 RESID 6 (A): N 125.265 125.265 125.349 -0.084 RESID 6 (A): HA 4.304 4.304 4.308 -0.004 RESID 6 (A): C 177.596 177.596 176.896 0.700 RESID 6 (A): CA 52.679 52.679 52.249 0.430 RESID 6 (A): CB 19.297 19.297 17.820 1.478 RESID 6 (A): H 8.372 8.372 7.839 0.533 RESID 7 (D): N 119.846 119.846 121.420 -1.574 RESID 7 (D): HA 4.599 4.599 4.613 -0.014 RESID 7 (D): C 176.400 176.400 177.734 -1.334 RESID 7 (D): CA 54.597 54.597 55.757 -1.160 RESID 7 (D): CB 41.252 41.252 42.387 -1.135 RESID 7 (D): H 8.382 8.382 7.964 0.418 RESID 8 (E): N 121.200 121.200 120.116 1.084 RESID 8 (E): HA 4.283 4.283 4.110 0.173 RESID 8 (E): C 176.564 176.564 177.537 -0.973 RESID 8 (E): CA 56.791 56.791 58.824 -2.033 RESID 8 (E): CB 30.359 30.359 29.200 1.159 RESID 8 (E): H 8.417 8.417 8.535 -0.118 RESID 9 (E): N 121.984 121.984 117.990 3.994 RESID 9 (E): HA 4.255 4.255 4.280 -0.025 RESID 9 (E): C 176.217 176.217 176.937 -0.720 RESID 9 (E): CA 56.528 56.528 56.969 -0.441 RESID 9 (E): CB 30.424 30.424 28.394 2.030 RESID 9 (E): H 8.425 8.425 8.331 0.094 RESID 10 (K): N 123.894 123.894 118.314 5.580 RESID 10 (K): HA 4.322 4.322 4.173 0.149 RESID 10 (K): C 176.274 176.274 176.835 -0.561 RESID 10 (K): CA 56.401 56.401 56.765 -0.364 RESID 10 (K): CB 32.607 32.607 32.013 0.594 RESID 10 (K): H 8.355 8.355 7.523 0.832 RESID 11 (L): N 125.448 125.448 122.859 2.589 RESID 11 (L): HA 4.708 4.708 4.000 0.708 RESID 11 (L): C 174.153 174.153 175.952 -1.799 RESID 11 (L): CA 52.660 52.660 54.756 -2.096 RESID 11 (L): CB 42.469 42.469 41.205 1.264 RESID 11 (L): H 8.631 8.631 7.808 0.823 RESID 12 (P): HA 4.889 4.889 4.696 0.194 RESID 12 (P): CA 61.545 61.545 61.320 0.225 RESID 12 (P): CB 29.837 29.837 30.920 -1.083 RESID 13 (P): HA 4.382 4.382 4.374 0.008 RESID 13 (P): C 177.066 177.066 178.265 -1.199 RESID 13 (P): CA 64.387 64.387 63.546 0.841 RESID 13 (P): CB 31.992 31.992 32.166 -0.174 RESID 14 (G): N 111.904 111.904 107.849 4.055 RESID 14 (G): C 172.895 172.895 173.960 -1.065 RESID 14 (G): CA 44.983 44.983 45.054 -0.071 RESID 14 (G): H 8.792 8.792 8.696 0.096 RESID 15 (W): N 117.202 117.202 120.234 -3.032 RESID 15 (W): HA 5.325 5.325 5.069 0.256 RESID 15 (W): C 176.565 176.565 175.922 0.643 RESID 15 (W): CA 57.194 57.194 56.920 0.274 RESID 15 (W): CB 32.583 32.583 31.035 1.548 RESID 15 (W): H 7.403 7.403 7.458 -0.055 RESID 16 (E): N 120.928 120.928 117.798 3.130 RESID 16 (E): HA 4.879 4.879 4.748 0.131 RESID 16 (E): C 174.084 174.084 174.502 -0.418 RESID 16 (E): CA 54.808 54.808 55.071 -0.263 RESID 16 (E): CB 34.707 34.707 34.846 -0.139 RESID 16 (E): H 9.855 9.855 8.891 0.964 RESID 17 (K): N 125.558 125.558 124.436 1.122 RESID 17 (K): HA 4.457 4.457 4.859 -0.402 RESID 17 (K): C 175.463 175.463 175.635 -0.172 RESID 17 (K): CA 56.121 56.121 55.162 0.959 RESID 17 (K): CB 34.015 34.015 32.336 1.679 RESID 17 (K): H 8.981 8.981 8.809 0.172 RESID 18 (R): N 126.826 126.826 124.417 2.409 RESID 18 (R): HA 4.473 4.473 4.657 -0.184 RESID 18 (R): C 173.197 173.197 174.090 -0.893 RESID 18 (R): CA 54.534 54.534 53.824 0.710 RESID 18 (R): CB 34.633 34.633 34.196 0.437 RESID 18 (R): H 8.823 8.823 8.183 0.640 RESID 19 (M): N 117.434 117.434 120.248 -2.814 RESID 19 (M): HA 4.948 4.948 5.052 -0.104 RESID 19 (M): C 176.693 176.693 176.004 0.689 RESID 19 (M): CA 54.110 54.110 54.132 -0.022 RESID 19 (M): CB 34.442 34.442 35.770 -1.328 RESID 19 (M): H 8.257 8.257 8.492 -0.235 RESID 20 (S): N 121.115 121.115 118.867 2.248 RESID 20 (S): HA 4.788 4.788 4.745 0.043 RESID 20 (S): C 176.191 176.191 175.694 0.497 RESID 20 (S): CA 57.775 57.775 57.438 0.337 RESID 20 (S): CB 63.433 63.433 63.848 -0.415 RESID 20 (S): H 9.065 9.065 8.902 0.163 RESID 21 (R): HA 4.199 4.199 4.101 0.098 RESID 21 (R): CA 58.504 58.504 58.217 0.287 RESID 21 (R): CB 30.032 30.032 29.612 0.420 RESID 22 (S): HA 4.418 4.418 4.336 0.082 RESID 22 (S): CA 59.979 59.979 60.511 -0.532 RESID 22 (S): CB 62.892 62.892 63.217 -0.325 RESID 23 (S): HA 4.672 4.672 4.623 0.049 RESID 23 (S): C 175.707 175.707 174.789 0.918 RESID 23 (S): CA 58.279 58.279 58.923 -0.645 RESID 23 (S): CB 65.694 65.694 66.530 -0.836 RESID 24 (G): N 112.205 112.205 111.253 0.952 RESID 24 (G): C 173.424 173.424 173.167 0.257 RESID 24 (G): CA 46.317 46.317 44.878 1.439 RESID 24 (G): H 8.170 8.170 8.332 -0.162 RESID 25 (R): N 119.359 119.359 121.670 -2.311 RESID 25 (R): HA 4.514 4.514 4.521 -0.007 RESID 25 (R): C 176.089 176.089 175.797 0.292 RESID 25 (R): CA 56.111 56.111 55.067 1.044 RESID 25 (R): CB 32.780 32.780 30.711 2.069 RESID 25 (R): H 7.695 7.695 7.689 0.006 RESID 26 (V): N 124.995 124.995 128.364 -3.369 RESID 26 (V): HA 4.750 4.750 3.881 0.869 RESID 26 (V): C 175.248 175.248 175.418 -0.170 RESID 26 (V): CA 62.247 62.247 63.121 -0.874 RESID 26 (V): CB 33.016 33.016 30.419 2.598 RESID 26 (V): H 8.570 8.570 8.717 -0.147 RESID 27 (Y): N 121.587 121.587 124.520 -2.933 RESID 27 (Y): HA 4.931 4.931 4.674 0.257 RESID 27 (Y): C 170.738 170.738 172.818 -2.080 RESID 27 (Y): CA 55.484 55.484 54.748 0.736 RESID 27 (Y): CB 39.898 39.898 40.336 -0.438 RESID 27 (Y): H 8.756 8.756 8.747 0.009 RESID 28 (Y): N 117.065 117.065 117.136 -0.071 RESID 28 (Y): HA 5.279 5.279 5.274 0.005 RESID 28 (Y): C 174.276 174.276 174.692 -0.416 RESID 28 (Y): CA 57.193 57.193 56.370 0.824 RESID 28 (Y): CB 41.315 41.315 41.188 0.127 RESID 28 (Y): H 9.024 9.024 8.034 0.990 RESID 29 (F): N 124.816 124.816 122.600 2.216 RESID 29 (F): HA 5.625 5.625 4.908 0.717 RESID 29 (F): C 172.638 172.638 173.034 -0.396 RESID 29 (F): CA 55.977 55.977 55.963 0.014 RESID 29 (F): CB 44.449 44.449 42.787 1.662 RESID 29 (F): H 9.442 9.442 9.602 -0.160 RESID 30 (N): N 128.938 128.938 126.576 2.362 RESID 30 (N): HA 4.450 4.450 4.411 0.039 RESID 30 (N): C 174.648 174.648 175.082 -0.434 RESID 30 (N): CA 50.619 50.619 51.300 -0.681 RESID 30 (N): CB 38.193 38.193 38.502 -0.309 RESID 30 (N): H 8.123 8.123 8.389 -0.266 RESID 31 (H): N 121.514 121.514 122.250 -0.736 RESID 31 (H): HA 4.110 4.110 4.242 -0.132 RESID 31 (H): C 176.224 176.224 175.728 0.496 RESID 31 (H): CA 57.889 57.889 57.346 0.543 RESID 31 (H): CB 30.487 30.487 29.386 1.101 RESID 31 (H): H 8.201 8.201 8.152 0.049 RESID 32 (I): N 121.479 121.479 120.422 1.057 RESID 32 (I): HA 3.852 3.852 3.852 0.000 RESID 32 (I): C 178.171 178.171 177.056 1.115 RESID 32 (I): CA 63.409 63.409 62.725 0.684 RESID 32 (I): CB 37.191 37.191 38.516 -1.325 RESID 32 (I): H 8.260 8.260 7.788 0.472 RESID 33 (T): N 107.936 107.936 111.889 -3.953 RESID 33 (T): HA 4.106 4.106 4.420 -0.314 RESID 33 (T): C 176.108 176.108 173.993 2.115 RESID 33 (T): CA 61.293 61.293 61.126 0.167 RESID 33 (T): CB 70.098 70.098 69.718 0.380 RESID 33 (T): H 7.424 7.424 8.031 -0.607 RESID 34 (N): N 118.213 118.213 119.529 -1.316 RESID 34 (N): HA 4.131 4.131 4.552 -0.421 RESID 34 (N): C 173.368 173.368 173.537 -0.169 RESID 34 (N): CA 55.065 55.065 54.325 0.740 RESID 34 (N): CB 37.599 37.599 37.587 0.012 RESID 34 (N): H 8.088 8.088 7.883 0.205 RESID 35 (A): N 121.789 121.789 122.381 -0.592 RESID 35 (A): HA 4.454 4.454 4.644 -0.190 RESID 35 (A): C 175.462 175.462 175.727 -0.265 RESID 35 (A): CA 52.112 52.112 50.957 1.155 RESID 35 (A): CB 20.897 20.897 20.893 0.004 RESID 35 (A): H 7.142 7.142 7.523 -0.381 RESID 36 (S): N 112.101 112.101 118.758 -6.657 RESID 36 (S): HA 6.041 6.041 5.317 0.724 RESID 36 (S): C 174.028 174.028 173.411 0.617 RESID 36 (S): CA 56.962 56.962 57.385 -0.423 RESID 36 (S): CB 66.789 66.789 65.466 1.323 RESID 36 (S): H 8.290 8.290 8.601 -0.311 RESID 37 (Q): N 116.631 116.631 122.022 -5.391 RESID 37 (Q): HA 4.856 4.856 4.421 0.435 RESID 37 (Q): C 174.644 174.644 175.173 -0.529 RESID 37 (Q): CA 54.723 54.723 55.118 -0.395 RESID 37 (Q): CB 32.099 32.099 30.554 1.545 RESID 37 (Q): H 9.377 9.377 8.721 0.656 RESID 38 (W): N 120.543 120.543 119.705 0.838 RESID 38 (W): HA 5.025 5.025 4.822 0.203 RESID 38 (W): C 177.164 177.164 176.012 1.152 RESID 38 (W): CA 58.855 58.855 56.440 2.415 RESID 38 (W): CB 30.786 30.786 29.283 1.503 RESID 38 (W): H 8.631 8.631 7.758 0.873 RESID 39 (E): N 117.041 117.041 121.400 -4.359 RESID 39 (E): HA 4.416 4.416 4.459 -0.043 RESID 39 (E): C 175.723 175.723 176.230 -0.507 RESID 39 (E): CA 55.965 55.965 55.532 0.433 RESID 39 (E): CB 30.292 30.292 29.657 0.635 RESID 39 (E): H 8.129 8.129 8.008 0.121 RESID 40 (R): N 125.150 125.150 126.257 -1.107 RESID 40 (R): HA 2.647 2.647 3.511 -0.864 RESID 40 (R): C 174.617 174.617 175.092 -0.475 RESID 40 (R): CA 54.192 54.192 55.298 -1.106 RESID 40 (R): CB 30.062 30.062 29.128 0.933 RESID 40 (R): H 8.535 8.535 8.204 0.331 RESID 41 (P): HA 3.926 3.926 4.231 -0.305 RESID 41 (P): C 175.438 175.438 175.715 -0.277 RESID 41 (P): CA 61.917 61.917 62.267 -0.350 RESID 41 (P): CB 31.366 31.366 31.936 -0.570 RESID 42 (S): N 115.552 115.552 114.174 1.378 RESID 42 (S): HA 4.323 4.323 4.547 -0.224 RESID 42 (S): C 173.810 173.810 173.968 -0.158 RESID 42 (S): CA 57.902 57.902 58.120 -0.217 RESID 42 (S): CB 64.522 64.522 63.583 0.939 RESID 42 (S): H 8.196 8.196 8.365 -0.169 N HA C CA CB H RESID 3 (E): 0.513 0.106 -1.229 -1.120 -0.292 0.840 RESID 4 (H): 10.118 -0.198 0.063 1.523 -0.310 0.791 RESID 5 (M): -0.566 0.049 0.565 2.091 3.150 0.709 RESID 6 (A): -0.084 -0.004 0.700 0.430 1.478 0.533 RESID 7 (D): -1.574 -0.014 -1.334 -1.160 -1.135 0.418 RESID 8 (E): 1.084 0.173 -0.973 -2.033 1.159 -0.118 RESID 9 (E): 3.994 -0.025 -0.720 -0.441 2.030 0.094 RESID 10 (K): 5.580 0.149 -0.561 -0.364 0.594 0.832 RESID 11 (L): 2.589 0.708 -1.799 -2.096 1.264 0.823 RESID 12 (P): ----- 0.194 ----- 0.225 -1.083 ----- RESID 13 (P): ----- 0.008 -1.199 0.841 -0.174 ----- RESID 14 (G): 4.055 ----- -1.065 -0.071 ----- 0.096 RESID 15 (W): -3.032 0.256 0.643 0.274 1.548 -0.055 RESID 16 (E): 3.130 0.131 -0.418 -0.263 -0.139 0.964 RESID 17 (K): 1.122 -0.402 -0.172 0.959 1.679 0.172 RESID 18 (R): 2.409 -0.184 -0.893 0.710 0.437 0.640 RESID 19 (M): -2.814 -0.104 0.689 -0.022 -1.328 -0.235 RESID 20 (S): 2.248 0.043 0.497 0.337 -0.415 0.163 RESID 21 (R): ----- 0.098 ----- 0.287 0.420 ----- RESID 22 (S): ----- 0.082 ----- -0.532 -0.325 ----- RESID 23 (S): ----- 0.049 0.918 -0.645 -0.836 ----- RESID 24 (G): 0.952 ----- 0.257 1.439 ----- -0.162 RESID 25 (R): -2.311 -0.007 0.292 1.044 2.069 0.006 RESID 26 (V): -3.369 0.869 -0.170 -0.874 2.598 -0.147 RESID 27 (Y): -2.933 0.257 -2.080 0.736 -0.438 0.009 RESID 28 (Y): -0.071 0.005 -0.416 0.824 0.127 0.990 RESID 29 (F): 2.216 0.717 -0.396 0.014 1.662 -0.160 RESID 30 (N): 2.362 0.039 -0.434 -0.681 -0.309 -0.266 RESID 31 (H): -0.736 -0.132 0.496 0.543 1.101 0.049 RESID 32 (I): 1.057 0.000 1.115 0.684 -1.325 0.472 RESID 33 (T): -3.953 -0.314 2.115 0.167 0.380 -0.607 RESID 34 (N): -1.316 -0.421 -0.169 0.740 0.012 0.205 RESID 35 (A): -0.592 -0.190 -0.265 1.155 0.004 -0.381 RESID 36 (S): -6.657 0.724 0.617 -0.423 1.323 -0.311 RESID 37 (Q): -5.391 0.435 -0.529 -0.395 1.545 0.656 RESID 38 (W): 0.838 0.203 1.152 2.415 1.503 0.873 RESID 39 (E): -4.359 -0.043 -0.507 0.433 0.635 0.121 RESID 40 (R): -1.107 -0.864 -0.475 -1.106 0.933 0.331 RESID 41 (P): ----- -0.305 -0.277 -0.350 -0.570 ----- RESID 42 (S): 1.378 -0.224 -0.158 -0.217 0.939 -0.169 DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 34 Average Difference: -0.141 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 43 Average Difference: -0.077 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 38 Average Difference: 0.159 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 41 Average Difference: -0.130 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 39 Average Difference: -0.548 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 34 Average Difference: -0.240 +/- 0.445 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.011 0.345 RESID 2 (L): C 177.736 177.736 178.190 -0.454 RESID 2 (L): CA 55.618 55.618 57.340 -1.722 RESID 2 (L): CB 42.281 42.281 41.837 0.444 RESID 3 (E): N 121.428 121.428 116.533 4.895 RESID 3 (E): HA 4.242 4.242 4.002 0.240 RESID 3 (E): C 176.304 176.304 177.885 -1.581 RESID 3 (E): CA 57.140 57.140 58.356 -1.216 RESID 3 (E): CB 29.773 29.773 29.163 0.610 RESID 3 (E): H 8.891 8.891 8.708 0.183 RESID 4 (H): N 120.267 120.267 116.038 4.229 RESID 4 (H): HA 4.613 4.613 4.549 0.064 RESID 4 (H): C 175.467 175.467 175.639 -0.172 RESID 4 (H): CA 56.692 56.692 56.482 0.210 RESID 4 (H): CB 30.899 30.899 30.542 0.357 RESID 4 (H): H 8.286 8.286 7.625 0.661 RESID 5 (M): N 122.179 122.179 119.618 2.561 RESID 5 (M): HA 4.472 4.472 4.667 -0.195 RESID 5 (M): C 175.831 175.831 174.195 1.636 RESID 5 (M): CA 55.348 55.348 55.611 -0.263 RESID 5 (M): CB 32.911 32.911 33.267 -0.356 RESID 5 (M): H 8.224 8.224 7.860 0.364 RESID 6 (A): N 125.265 125.265 130.369 -5.104 RESID 6 (A): HA 4.304 4.304 4.673 -0.369 RESID 6 (A): C 177.596 177.596 176.785 0.811 RESID 6 (A): CA 52.679 52.679 51.385 1.294 RESID 6 (A): CB 19.297 19.297 18.915 0.382 RESID 6 (A): H 8.372 8.372 8.474 -0.102 RESID 7 (D): N 119.846 119.846 121.997 -2.151 RESID 7 (D): HA 4.599 4.599 4.490 0.109 RESID 7 (D): C 176.400 176.400 177.240 -0.840 RESID 7 (D): CA 54.597 54.597 55.201 -0.604 RESID 7 (D): CB 41.252 41.252 41.237 0.015 RESID 7 (D): H 8.382 8.382 8.648 -0.266 RESID 8 (E): N 121.200 121.200 118.920 2.280 RESID 8 (E): HA 4.283 4.283 4.107 0.176 RESID 8 (E): C 176.564 176.564 177.038 -0.474 RESID 8 (E): CA 56.791 56.791 58.618 -1.827 RESID 8 (E): CB 30.359 30.359 28.668 1.691 RESID 8 (E): H 8.417 8.417 9.023 -0.606 RESID 9 (E): N 121.984 121.984 115.875 6.109 RESID 9 (E): HA 4.255 4.255 4.501 -0.246 RESID 9 (E): C 176.217 176.217 177.034 -0.817 RESID 9 (E): CA 56.528 56.528 56.411 0.117 RESID 9 (E): CB 30.424 30.424 29.356 1.068 RESID 9 (E): H 8.425 8.425 8.243 0.182 RESID 10 (K): N 123.894 123.894 118.866 5.028 RESID 10 (K): HA 4.322 4.322 4.383 -0.061 RESID 10 (K): C 176.274 176.274 176.740 -0.466 RESID 10 (K): CA 56.401 56.401 55.819 0.582 RESID 10 (K): CB 32.607 32.607 33.381 -0.774 RESID 10 (K): H 8.355 8.355 7.749 0.606 RESID 11 (L): N 125.448 125.448 122.972 2.476 RESID 11 (L): HA 4.708 4.708 4.136 0.572 RESID 11 (L): C 174.153 174.153 175.354 -1.201 RESID 11 (L): CA 52.660 52.660 53.448 -0.788 RESID 11 (L): CB 42.469 42.469 41.018 1.451 RESID 11 (L): H 8.631 8.631 7.992 0.639 RESID 12 (P): HA 4.889 4.889 4.686 0.203 RESID 12 (P): CA 61.545 61.545 61.260 0.285 RESID 12 (P): CB 29.837 29.837 31.032 -1.195 RESID 13 (P): HA 4.382 4.382 4.372 0.010 RESID 13 (P): C 177.066 177.066 178.099 -1.033 RESID 13 (P): CA 64.387 64.387 63.771 0.616 RESID 13 (P): CB 31.992 31.992 31.875 0.117 RESID 14 (G): N 111.904 111.904 109.954 1.950 RESID 14 (G): C 172.895 172.895 173.692 -0.797 RESID 14 (G): CA 44.983 44.983 44.510 0.473 RESID 14 (G): H 8.792 8.792 8.567 0.225 RESID 15 (W): N 117.202 117.202 120.200 -2.998 RESID 15 (W): HA 5.325 5.325 4.856 0.469 RESID 15 (W): C 176.565 176.565 176.372 0.193 RESID 15 (W): CA 57.194 57.194 56.938 0.256 RESID 15 (W): CB 32.583 32.583 30.525 2.058 RESID 15 (W): H 7.403 7.403 7.564 -0.161 RESID 16 (E): N 120.928 120.928 119.585 1.343 RESID 16 (E): HA 4.879 4.879 4.669 0.210 RESID 16 (E): C 174.084 174.084 174.812 -0.728 RESID 16 (E): CA 54.808 54.808 55.374 -0.566 RESID 16 (E): CB 34.707 34.707 34.067 0.640 RESID 16 (E): H 9.855 9.855 8.524 1.331 RESID 17 (K): N 125.558 125.558 126.651 -1.093 RESID 17 (K): HA 4.457 4.457 4.725 -0.268 RESID 17 (K): C 175.463 175.463 175.958 -0.495 RESID 17 (K): CA 56.121 56.121 55.799 0.322 RESID 17 (K): CB 34.015 34.015 32.100 1.915 RESID 17 (K): H 8.981 8.981 8.962 0.019 RESID 18 (R): N 126.826 126.826 125.117 1.709 RESID 18 (R): HA 4.473 4.473 4.765 -0.292 RESID 18 (R): C 173.197 173.197 174.060 -0.863 RESID 18 (R): CA 54.534 54.534 53.800 0.734 RESID 18 (R): CB 34.633 34.633 34.155 0.478 RESID 18 (R): H 8.823 8.823 8.772 0.051 RESID 19 (M): N 117.434 117.434 119.120 -1.686 RESID 19 (M): HA 4.948 4.948 5.167 -0.219 RESID 19 (M): C 176.693 176.693 175.206 1.487 RESID 19 (M): CA 54.110 54.110 53.996 0.114 RESID 19 (M): CB 34.442 34.442 36.815 -2.373 RESID 19 (M): H 8.257 8.257 8.380 -0.123 RESID 20 (S): N 121.115 121.115 119.412 1.703 RESID 20 (S): HA 4.788 4.788 4.643 0.145 RESID 20 (S): C 176.191 176.191 175.320 0.871 RESID 20 (S): CA 57.775 57.775 57.823 -0.048 RESID 20 (S): CB 63.433 63.433 63.909 -0.476 RESID 20 (S): H 9.065 9.065 9.154 -0.089 RESID 21 (R): HA 4.199 4.199 4.109 0.090 RESID 21 (R): CA 58.504 58.504 58.292 0.212 RESID 21 (R): CB 30.032 30.032 30.051 -0.019 RESID 22 (S): HA 4.418 4.418 4.313 0.105 RESID 22 (S): CA 59.979 59.979 60.401 -0.422 RESID 22 (S): CB 62.892 62.892 63.455 -0.563 RESID 23 (S): HA 4.672 4.672 4.610 0.062 RESID 23 (S): C 175.707 175.707 173.550 2.157 RESID 23 (S): CA 58.279 58.279 58.314 -0.035 RESID 23 (S): CB 65.694 65.694 65.093 0.601 RESID 24 (G): N 112.205 112.205 111.060 1.145 RESID 24 (G): C 173.424 173.424 173.926 -0.502 RESID 24 (G): CA 46.317 46.317 45.208 1.109 RESID 24 (G): H 8.170 8.170 8.428 -0.258 RESID 25 (R): N 119.359 119.359 120.971 -1.612 RESID 25 (R): HA 4.514 4.514 4.622 -0.108 RESID 25 (R): C 176.089 176.089 175.896 0.193 RESID 25 (R): CA 56.111 56.111 54.182 1.929 RESID 25 (R): CB 32.780 32.780 30.960 1.820 RESID 25 (R): H 7.695 7.695 7.638 0.057 RESID 26 (V): N 124.995 124.995 126.883 -1.888 RESID 26 (V): HA 4.750 4.750 4.341 0.409 RESID 26 (V): C 175.248 175.248 175.809 -0.561 RESID 26 (V): CA 62.247 62.247 62.763 -0.516 RESID 26 (V): CB 33.016 33.016 31.428 1.588 RESID 26 (V): H 8.570 8.570 8.758 -0.188 RESID 27 (Y): N 121.587 121.587 123.760 -2.173 RESID 27 (Y): HA 4.931 4.931 4.631 0.300 RESID 27 (Y): C 170.738 170.738 172.425 -1.687 RESID 27 (Y): CA 55.484 55.484 55.656 -0.172 RESID 27 (Y): CB 39.898 39.898 39.654 0.244 RESID 27 (Y): H 8.756 8.756 8.960 -0.204 RESID 28 (Y): N 117.065 117.065 117.405 -0.340 RESID 28 (Y): HA 5.279 5.279 5.326 -0.047 RESID 28 (Y): C 174.276 174.276 174.809 -0.533 RESID 28 (Y): CA 57.193 57.193 56.319 0.874 RESID 28 (Y): CB 41.315 41.315 40.602 0.712 RESID 28 (Y): H 9.024 9.024 8.662 0.362 RESID 29 (F): N 124.816 124.816 123.095 1.721 RESID 29 (F): HA 5.625 5.625 5.086 0.539 RESID 29 (F): C 172.638 172.638 173.561 -0.923 RESID 29 (F): CA 55.977 55.977 55.737 0.240 RESID 29 (F): CB 44.449 44.449 42.438 2.011 RESID 29 (F): H 9.442 9.442 9.329 0.113 RESID 30 (N): N 128.938 128.938 127.121 1.817 RESID 30 (N): HA 4.450 4.450 4.380 0.070 RESID 30 (N): C 174.648 174.648 175.354 -0.706 RESID 30 (N): CA 50.619 50.619 51.312 -0.693 RESID 30 (N): CB 38.193 38.193 37.509 0.684 RESID 30 (N): H 8.123 8.123 8.785 -0.662 RESID 31 (H): N 121.514 121.514 122.333 -0.819 RESID 31 (H): HA 4.110 4.110 4.193 -0.083 RESID 31 (H): C 176.224 176.224 175.896 0.328 RESID 31 (H): CA 57.889 57.889 57.231 0.658 RESID 31 (H): CB 30.487 30.487 29.173 1.314 RESID 31 (H): H 8.201 8.201 7.784 0.417 RESID 32 (I): N 121.479 121.479 120.291 1.188 RESID 32 (I): HA 3.852 3.852 3.960 -0.108 RESID 32 (I): C 178.171 178.171 176.993 1.178 RESID 32 (I): CA 63.409 63.409 62.843 0.566 RESID 32 (I): CB 37.191 37.191 38.547 -1.356 RESID 32 (I): H 8.260 8.260 7.932 0.328 RESID 33 (T): N 107.936 107.936 111.827 -3.891 RESID 33 (T): HA 4.106 4.106 4.414 -0.308 RESID 33 (T): C 176.108 176.108 174.473 1.635 RESID 33 (T): CA 61.293 61.293 61.255 0.038 RESID 33 (T): CB 70.098 70.098 69.607 0.491 RESID 33 (T): H 7.424 7.424 7.645 -0.221 RESID 34 (N): N 118.213 118.213 119.550 -1.337 RESID 34 (N): HA 4.131 4.131 4.584 -0.453 RESID 34 (N): C 173.368 173.368 173.692 -0.324 RESID 34 (N): CA 55.065 55.065 54.418 0.647 RESID 34 (N): CB 37.599 37.599 37.517 0.083 RESID 34 (N): H 8.088 8.088 7.947 0.141 RESID 35 (A): N 121.789 121.789 121.678 0.111 RESID 35 (A): HA 4.454 4.454 4.693 -0.239 RESID 35 (A): C 175.462 175.462 175.595 -0.133 RESID 35 (A): CA 52.112 52.112 50.904 1.208 RESID 35 (A): CB 20.897 20.897 21.058 -0.161 RESID 35 (A): H 7.142 7.142 7.454 -0.312 RESID 36 (S): N 112.101 112.101 118.526 -6.425 RESID 36 (S): HA 6.041 6.041 5.796 0.245 RESID 36 (S): C 174.028 174.028 173.603 0.425 RESID 36 (S): CA 56.962 56.962 57.037 -0.075 RESID 36 (S): CB 66.789 66.789 65.956 0.833 RESID 36 (S): H 8.290 8.290 8.553 -0.263 RESID 37 (Q): N 116.631 116.631 120.715 -4.084 RESID 37 (Q): HA 4.856 4.856 4.501 0.355 RESID 37 (Q): C 174.644 174.644 174.928 -0.284 RESID 37 (Q): CA 54.723 54.723 55.305 -0.582 RESID 37 (Q): CB 32.099 32.099 30.479 1.620 RESID 37 (Q): H 9.377 9.377 9.353 0.024 RESID 38 (W): N 120.543 120.543 118.607 1.936 RESID 38 (W): HA 5.025 5.025 4.778 0.247 RESID 38 (W): C 177.164 177.164 175.982 1.182 RESID 38 (W): CA 58.855 58.855 56.438 2.417 RESID 38 (W): CB 30.786 30.786 29.410 1.376 RESID 38 (W): H 8.631 8.631 7.901 0.730 RESID 39 (E): N 117.041 117.041 121.293 -4.252 RESID 39 (E): HA 4.416 4.416 4.446 -0.030 RESID 39 (E): C 175.723 175.723 176.341 -0.618 RESID 39 (E): CA 55.965 55.965 55.829 0.136 RESID 39 (E): CB 30.292 30.292 29.739 0.553 RESID 39 (E): H 8.129 8.129 7.916 0.213 RESID 40 (R): N 125.150 125.150 126.886 -1.736 RESID 40 (R): HA 2.647 2.647 3.683 -1.036 RESID 40 (R): C 174.617 174.617 175.179 -0.562 RESID 40 (R): CA 54.192 54.192 55.141 -0.949 RESID 40 (R): CB 30.062 30.062 29.195 0.867 RESID 40 (R): H 8.535 8.535 8.479 0.056 RESID 41 (P): HA 3.926 3.926 4.124 -0.198 RESID 41 (P): C 175.438 175.438 175.715 -0.277 RESID 41 (P): CA 61.917 61.917 62.294 -0.377 RESID 41 (P): CB 31.366 31.366 31.457 -0.091 RESID 42 (S): N 115.552 115.552 114.350 1.202 RESID 42 (S): HA 4.323 4.323 4.572 -0.249 RESID 42 (S): C 173.810 173.810 174.108 -0.298 RESID 42 (S): CA 57.902 57.902 58.295 -0.393 RESID 42 (S): CB 64.522 64.522 63.809 0.714 RESID 42 (S): H 8.196 8.196 8.378 -0.182 N HA C CA CB H RESID 3 (E): 4.895 0.240 -1.581 -1.216 0.610 0.183 RESID 4 (H): 4.229 0.064 -0.172 0.210 0.357 0.661 RESID 5 (M): 2.561 -0.195 1.636 -0.263 -0.356 0.364 RESID 6 (A): -5.104 -0.369 0.811 1.294 0.382 -0.102 RESID 7 (D): -2.151 0.109 -0.840 -0.604 0.015 -0.266 RESID 8 (E): 2.280 0.176 -0.474 -1.827 1.691 -0.606 RESID 9 (E): 6.109 -0.246 -0.817 0.117 1.068 0.182 RESID 10 (K): 5.028 -0.061 -0.466 0.582 -0.774 0.606 RESID 11 (L): 2.476 0.572 -1.201 -0.788 1.451 0.639 RESID 12 (P): ----- 0.203 ----- 0.285 -1.195 ----- RESID 13 (P): ----- 0.010 -1.033 0.616 0.117 ----- RESID 14 (G): 1.950 ----- -0.797 0.473 ----- 0.225 RESID 15 (W): -2.998 0.469 0.193 0.256 2.058 -0.161 RESID 16 (E): 1.343 0.210 -0.728 -0.566 0.640 1.331 RESID 17 (K): -1.093 -0.268 -0.495 0.322 1.915 0.019 RESID 18 (R): 1.709 -0.292 -0.863 0.734 0.478 0.051 RESID 19 (M): -1.686 -0.219 1.487 0.114 -2.373 -0.123 RESID 20 (S): 1.703 0.145 0.871 -0.048 -0.476 -0.089 RESID 21 (R): ----- 0.090 ----- 0.212 -0.019 ----- RESID 22 (S): ----- 0.105 ----- -0.422 -0.563 ----- RESID 23 (S): ----- 0.062 2.157 -0.035 0.601 ----- RESID 24 (G): 1.145 ----- -0.502 1.109 ----- -0.258 RESID 25 (R): -1.612 -0.108 0.193 1.929 1.820 0.057 RESID 26 (V): -1.888 0.409 -0.561 -0.516 1.588 -0.188 RESID 27 (Y): -2.173 0.300 -1.687 -0.172 0.244 -0.204 RESID 28 (Y): -0.340 -0.047 -0.533 0.874 0.712 0.362 RESID 29 (F): 1.721 0.539 -0.923 0.240 2.011 0.113 RESID 30 (N): 1.817 0.070 -0.706 -0.693 0.684 -0.662 RESID 31 (H): -0.819 -0.083 0.328 0.658 1.314 0.417 RESID 32 (I): 1.188 -0.108 1.178 0.566 -1.356 0.328 RESID 33 (T): -3.891 -0.308 1.635 0.038 0.491 -0.221 RESID 34 (N): -1.337 -0.453 -0.324 0.647 0.083 0.141 RESID 35 (A): 0.111 -0.239 -0.133 1.208 -0.161 -0.312 RESID 36 (S): -6.425 0.245 0.425 -0.075 0.833 -0.263 RESID 37 (Q): -4.084 0.355 -0.284 -0.582 1.620 0.024 RESID 38 (W): 1.936 0.247 1.182 2.417 1.376 0.730 RESID 39 (E): -4.252 -0.030 -0.618 0.136 0.553 0.213 RESID 40 (R): -1.736 -1.036 -0.562 -0.949 0.867 0.056 RESID 41 (P): ----- -0.198 -0.277 -0.377 -0.091 ----- RESID 42 (S): 1.202 -0.249 -0.298 -0.393 0.714 -0.182 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 34 Average Difference: -0.053 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 43 Average Difference: -0.038 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 38 Average Difference: 0.138 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 0.847 ppm Count: 41 Average Difference: -0.092 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 39 Average Difference: -0.497 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 34 Average Difference: -0.090 +/- 0.402 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.615 -0.259 RESID 2 (L): C 177.736 177.736 176.150 1.586 RESID 2 (L): CA 55.618 55.618 55.062 0.556 RESID 2 (L): CB 42.281 42.281 44.804 -2.523 RESID 3 (E): N 121.428 121.428 121.087 0.341 RESID 3 (E): HA 4.242 4.242 4.480 -0.238 RESID 3 (E): C 176.304 176.304 176.931 -0.627 RESID 3 (E): CA 57.140 57.140 56.179 0.961 RESID 3 (E): CB 29.773 29.773 29.675 0.097 RESID 3 (E): H 8.891 8.891 8.689 0.202 RESID 4 (H): N 120.267 120.267 118.839 1.428 RESID 4 (H): HA 4.613 4.613 4.504 0.109 RESID 4 (H): C 175.467 175.467 174.790 0.677 RESID 4 (H): CA 56.692 56.692 57.040 -0.348 RESID 4 (H): CB 30.899 30.899 28.865 2.034 RESID 4 (H): H 8.286 8.286 8.696 -0.410 RESID 5 (M): N 122.179 122.179 118.773 3.406 RESID 5 (M): HA 4.472 4.472 4.501 -0.029 RESID 5 (M): C 175.831 175.831 175.382 0.449 RESID 5 (M): CA 55.348 55.348 54.417 0.931 RESID 5 (M): CB 32.911 32.911 32.957 -0.046 RESID 5 (M): H 8.224 8.224 7.527 0.697 RESID 6 (A): N 125.265 125.265 123.092 2.173 RESID 6 (A): HA 4.304 4.304 4.170 0.134 RESID 6 (A): C 177.596 177.596 176.337 1.259 RESID 6 (A): CA 52.679 52.679 52.453 0.227 RESID 6 (A): CB 19.297 19.297 16.987 2.310 RESID 6 (A): H 8.372 8.372 7.982 0.390 RESID 7 (D): N 119.846 119.846 122.708 -2.862 RESID 7 (D): HA 4.599 4.599 4.680 -0.081 RESID 7 (D): C 176.400 176.400 176.583 -0.183 RESID 7 (D): CA 54.597 54.597 54.838 -0.241 RESID 7 (D): CB 41.252 41.252 42.581 -1.329 RESID 7 (D): H 8.382 8.382 8.294 0.088 RESID 8 (E): N 121.200 121.200 118.872 2.328 RESID 8 (E): HA 4.283 4.283 4.302 -0.019 RESID 8 (E): C 176.564 176.564 178.258 -1.694 RESID 8 (E): CA 56.791 56.791 56.976 -0.185 RESID 8 (E): CB 30.359 30.359 29.450 0.909 RESID 8 (E): H 8.417 8.417 8.252 0.165 RESID 9 (E): N 121.984 121.984 119.167 2.817 RESID 9 (E): HA 4.255 4.255 4.234 0.021 RESID 9 (E): C 176.217 176.217 176.888 -0.671 RESID 9 (E): CA 56.528 56.528 56.607 -0.079 RESID 9 (E): CB 30.424 30.424 27.860 2.564 RESID 9 (E): H 8.425 8.425 8.465 -0.040 RESID 10 (K): N 123.894 123.894 119.156 4.738 RESID 10 (K): HA 4.322 4.322 4.222 0.100 RESID 10 (K): C 176.274 176.274 176.467 -0.193 RESID 10 (K): CA 56.401 56.401 55.762 0.639 RESID 10 (K): CB 32.607 32.607 31.678 0.928 RESID 10 (K): H 8.355 8.355 7.808 0.547 RESID 11 (L): N 125.448 125.448 121.150 4.298 RESID 11 (L): HA 4.708 4.708 4.027 0.681 RESID 11 (L): C 174.153 174.153 175.961 -1.808 RESID 11 (L): CA 52.660 52.660 54.490 -1.831 RESID 11 (L): CB 42.469 42.469 41.077 1.392 RESID 11 (L): H 8.631 8.631 7.651 0.980 RESID 12 (P): HA 4.889 4.889 4.649 0.240 RESID 12 (P): CA 61.545 61.545 61.409 0.136 RESID 12 (P): CB 29.837 29.837 30.851 -1.014 RESID 13 (P): HA 4.382 4.382 4.327 0.055 RESID 13 (P): C 177.066 177.066 178.225 -1.159 RESID 13 (P): CA 64.387 64.387 63.797 0.590 RESID 13 (P): CB 31.992 31.992 31.986 0.006 RESID 14 (G): N 111.904 111.904 108.295 3.609 RESID 14 (G): C 172.895 172.895 174.112 -1.217 RESID 14 (G): CA 44.983 44.983 44.977 0.006 RESID 14 (G): H 8.792 8.792 8.649 0.143 RESID 15 (W): N 117.202 117.202 120.485 -3.283 RESID 15 (W): HA 5.325 5.325 4.757 0.568 RESID 15 (W): C 176.565 176.565 176.487 0.078 RESID 15 (W): CA 57.194 57.194 57.251 -0.057 RESID 15 (W): CB 32.583 32.583 30.431 2.151 RESID 15 (W): H 7.403 7.403 7.443 -0.040 RESID 16 (E): N 120.928 120.928 120.207 0.721 RESID 16 (E): HA 4.879 4.879 4.659 0.220 RESID 16 (E): C 174.084 174.084 175.156 -1.072 RESID 16 (E): CA 54.808 54.808 55.413 -0.605 RESID 16 (E): CB 34.707 34.707 33.591 1.116 RESID 16 (E): H 9.855 9.855 8.561 1.294 RESID 17 (K): N 125.558 125.558 127.268 -1.710 RESID 17 (K): HA 4.457 4.457 4.607 -0.150 RESID 17 (K): C 175.463 175.463 175.889 -0.426 RESID 17 (K): CA 56.121 56.121 56.257 -0.136 RESID 17 (K): CB 34.015 34.015 31.792 2.223 RESID 17 (K): H 8.981 8.981 8.819 0.162 RESID 18 (R): N 126.826 126.826 124.742 2.084 RESID 18 (R): HA 4.473 4.473 4.733 -0.260 RESID 18 (R): C 173.197 173.197 174.062 -0.865 RESID 18 (R): CA 54.534 54.534 53.807 0.727 RESID 18 (R): CB 34.633 34.633 34.089 0.544 RESID 18 (R): H 8.823 8.823 8.688 0.135 RESID 19 (M): N 117.434 117.434 119.091 -1.657 RESID 19 (M): HA 4.948 4.948 5.190 -0.242 RESID 19 (M): C 176.693 176.693 175.279 1.414 RESID 19 (M): CA 54.110 54.110 53.983 0.127 RESID 19 (M): CB 34.442 34.442 36.702 -2.260 RESID 19 (M): H 8.257 8.257 8.350 -0.093 RESID 20 (S): N 121.115 121.115 119.626 1.489 RESID 20 (S): HA 4.788 4.788 4.635 0.153 RESID 20 (S): C 176.191 176.191 175.247 0.944 RESID 20 (S): CA 57.775 57.775 58.062 -0.287 RESID 20 (S): CB 63.433 63.433 64.130 -0.697 RESID 20 (S): H 9.065 9.065 9.179 -0.114 RESID 21 (R): HA 4.199 4.199 4.137 0.062 RESID 21 (R): CA 58.504 58.504 57.797 0.707 RESID 21 (R): CB 30.032 30.032 29.747 0.285 RESID 22 (S): HA 4.418 4.418 4.282 0.136 RESID 22 (S): CA 59.979 59.979 60.755 -0.776 RESID 22 (S): CB 62.892 62.892 63.083 -0.191 RESID 23 (S): HA 4.672 4.672 4.555 0.117 RESID 23 (S): C 175.707 175.707 174.360 1.347 RESID 23 (S): CA 58.279 58.279 58.547 -0.268 RESID 23 (S): CB 65.694 65.694 64.652 1.042 RESID 24 (G): N 112.205 112.205 110.803 1.402 RESID 24 (G): C 173.424 173.424 173.419 0.005 RESID 24 (G): CA 46.317 46.317 44.869 1.448 RESID 24 (G): H 8.170 8.170 8.183 -0.013 RESID 25 (R): N 119.359 119.359 121.108 -1.749 RESID 25 (R): HA 4.514 4.514 4.645 -0.131 RESID 25 (R): C 176.089 176.089 175.802 0.287 RESID 25 (R): CA 56.111 56.111 54.715 1.396 RESID 25 (R): CB 32.780 32.780 31.197 1.583 RESID 25 (R): H 7.695 7.695 7.733 -0.038 RESID 26 (V): N 124.995 124.995 126.150 -1.155 RESID 26 (V): HA 4.750 4.750 4.436 0.314 RESID 26 (V): C 175.248 175.248 175.914 -0.666 RESID 26 (V): CA 62.247 62.247 62.367 -0.120 RESID 26 (V): CB 33.016 33.016 31.520 1.496 RESID 26 (V): H 8.570 8.570 8.721 -0.151 RESID 27 (Y): N 121.587 121.587 123.429 -1.842 RESID 27 (Y): HA 4.931 4.931 4.448 0.483 RESID 27 (Y): C 170.738 170.738 172.285 -1.547 RESID 27 (Y): CA 55.484 55.484 55.666 -0.181 RESID 27 (Y): CB 39.898 39.898 39.533 0.365 RESID 27 (Y): H 8.756 8.756 8.919 -0.163 RESID 28 (Y): N 117.065 117.065 116.870 0.195 RESID 28 (Y): HA 5.279 5.279 5.335 -0.056 RESID 28 (Y): C 174.276 174.276 174.718 -0.442 RESID 28 (Y): CA 57.193 57.193 55.919 1.274 RESID 28 (Y): CB 41.315 41.315 40.647 0.668 RESID 28 (Y): H 9.024 9.024 8.566 0.458 RESID 29 (F): N 124.816 124.816 123.099 1.717 RESID 29 (F): HA 5.625 5.625 5.126 0.499 RESID 29 (F): C 172.638 172.638 173.590 -0.952 RESID 29 (F): CA 55.977 55.977 55.424 0.553 RESID 29 (F): CB 44.449 44.449 42.413 2.036 RESID 29 (F): H 9.442 9.442 9.299 0.143 RESID 30 (N): N 128.938 128.938 127.336 1.602 RESID 30 (N): HA 4.450 4.450 4.276 0.174 RESID 30 (N): C 174.648 174.648 175.319 -0.671 RESID 30 (N): CA 50.619 50.619 51.125 -0.506 RESID 30 (N): CB 38.193 38.193 37.693 0.500 RESID 30 (N): H 8.123 8.123 8.797 -0.674 RESID 31 (H): N 121.514 121.514 123.421 -1.907 RESID 31 (H): HA 4.110 4.110 4.370 -0.260 RESID 31 (H): C 176.224 176.224 175.978 0.246 RESID 31 (H): CA 57.889 57.889 57.225 0.664 RESID 31 (H): CB 30.487 30.487 29.479 1.008 RESID 31 (H): H 8.201 8.201 8.353 -0.152 RESID 32 (I): N 121.479 121.479 120.477 1.002 RESID 32 (I): HA 3.852 3.852 3.935 -0.083 RESID 32 (I): C 178.171 178.171 177.028 1.143 RESID 32 (I): CA 63.409 63.409 62.867 0.542 RESID 32 (I): CB 37.191 37.191 38.511 -1.320 RESID 32 (I): H 8.260 8.260 8.128 0.132 RESID 33 (T): N 107.936 107.936 111.726 -3.790 RESID 33 (T): HA 4.106 4.106 4.407 -0.301 RESID 33 (T): C 176.108 176.108 174.149 1.959 RESID 33 (T): CA 61.293 61.293 61.323 -0.030 RESID 33 (T): CB 70.098 70.098 69.660 0.438 RESID 33 (T): H 7.424 7.424 7.682 -0.258 RESID 34 (N): N 118.213 118.213 120.020 -1.807 RESID 34 (N): HA 4.131 4.131 4.581 -0.450 RESID 34 (N): C 173.368 173.368 173.736 -0.368 RESID 34 (N): CA 55.065 55.065 54.333 0.732 RESID 34 (N): CB 37.599 37.599 37.277 0.322 RESID 34 (N): H 8.088 8.088 7.903 0.185 RESID 35 (A): N 121.789 121.789 121.731 0.058 RESID 35 (A): HA 4.454 4.454 4.802 -0.348 RESID 35 (A): C 175.462 175.462 175.395 0.067 RESID 35 (A): CA 52.112 52.112 50.872 1.240 RESID 35 (A): CB 20.897 20.897 21.908 -1.011 RESID 35 (A): H 7.142 7.142 7.610 -0.468 RESID 36 (S): N 112.101 112.101 118.263 -6.162 RESID 36 (S): HA 6.041 6.041 5.867 0.174 RESID 36 (S): C 174.028 174.028 173.436 0.592 RESID 36 (S): CA 56.962 56.962 57.260 -0.298 RESID 36 (S): CB 66.789 66.789 65.959 0.830 RESID 36 (S): H 8.290 8.290 8.626 -0.336 RESID 37 (Q): N 116.631 116.631 121.392 -4.761 RESID 37 (Q): HA 4.856 4.856 4.387 0.469 RESID 37 (Q): C 174.644 174.644 174.517 0.127 RESID 37 (Q): CA 54.723 54.723 54.807 -0.084 RESID 37 (Q): CB 32.099 32.099 30.725 1.374 RESID 37 (Q): H 9.377 9.377 9.248 0.129 RESID 38 (W): N 120.543 120.543 118.712 1.831 RESID 38 (W): HA 5.025 5.025 4.801 0.224 RESID 38 (W): C 177.164 177.164 175.823 1.341 RESID 38 (W): CA 58.855 58.855 56.179 2.676 RESID 38 (W): CB 30.786 30.786 29.505 1.281 RESID 38 (W): H 8.631 8.631 7.496 1.135 RESID 39 (E): N 117.041 117.041 121.874 -4.833 RESID 39 (E): HA 4.416 4.416 4.436 -0.020 RESID 39 (E): C 175.723 175.723 176.277 -0.554 RESID 39 (E): CA 55.965 55.965 55.621 0.344 RESID 39 (E): CB 30.292 30.292 29.684 0.608 RESID 39 (E): H 8.129 8.129 7.901 0.228 RESID 40 (R): N 125.150 125.150 127.992 -2.842 RESID 40 (R): HA 2.647 2.647 3.499 -0.852 RESID 40 (R): C 174.617 174.617 174.829 -0.212 RESID 40 (R): CA 54.192 54.192 55.309 -1.117 RESID 40 (R): CB 30.062 30.062 29.285 0.777 RESID 40 (R): H 8.535 8.535 8.468 0.067 RESID 41 (P): HA 3.926 3.926 4.109 -0.183 RESID 41 (P): C 175.438 175.438 176.011 -0.573 RESID 41 (P): CA 61.917 61.917 62.201 -0.284 RESID 41 (P): CB 31.366 31.366 31.533 -0.167 RESID 42 (S): N 115.552 115.552 112.855 2.697 RESID 42 (S): HA 4.323 4.323 4.508 -0.185 RESID 42 (S): C 173.810 173.810 174.074 -0.264 RESID 42 (S): CA 57.902 57.902 57.940 -0.038 RESID 42 (S): CB 64.522 64.522 63.590 0.932 RESID 42 (S): H 8.196 8.196 8.147 0.049 N HA C CA CB H RESID 3 (E): 0.341 -0.238 -0.627 0.961 0.097 0.202 RESID 4 (H): 1.428 0.109 0.677 -0.348 2.034 -0.410 RESID 5 (M): 3.406 -0.029 0.449 0.931 -0.046 0.697 RESID 6 (A): 2.173 0.134 1.259 0.227 2.310 0.390 RESID 7 (D): -2.862 -0.081 -0.183 -0.241 -1.329 0.088 RESID 8 (E): 2.328 -0.019 -1.694 -0.185 0.909 0.165 RESID 9 (E): 2.817 0.021 -0.671 -0.079 2.564 -0.040 RESID 10 (K): 4.738 0.100 -0.193 0.639 0.928 0.547 RESID 11 (L): 4.298 0.681 -1.808 -1.831 1.392 0.980 RESID 12 (P): ----- 0.240 ----- 0.136 -1.014 ----- RESID 13 (P): ----- 0.055 -1.159 0.590 0.006 ----- RESID 14 (G): 3.609 ----- -1.217 0.006 ----- 0.143 RESID 15 (W): -3.283 0.568 0.078 -0.057 2.151 -0.040 RESID 16 (E): 0.721 0.220 -1.072 -0.605 1.116 1.294 RESID 17 (K): -1.710 -0.150 -0.426 -0.136 2.223 0.162 RESID 18 (R): 2.084 -0.260 -0.865 0.727 0.544 0.135 RESID 19 (M): -1.657 -0.242 1.414 0.127 -2.260 -0.093 RESID 20 (S): 1.489 0.153 0.944 -0.287 -0.697 -0.114 RESID 21 (R): ----- 0.062 ----- 0.707 0.285 ----- RESID 22 (S): ----- 0.136 ----- -0.776 -0.191 ----- RESID 23 (S): ----- 0.117 1.347 -0.268 1.042 ----- RESID 24 (G): 1.402 ----- 0.005 1.448 ----- -0.013 RESID 25 (R): -1.749 -0.131 0.287 1.396 1.583 -0.038 RESID 26 (V): -1.155 0.314 -0.666 -0.120 1.496 -0.151 RESID 27 (Y): -1.842 0.483 -1.547 -0.181 0.365 -0.163 RESID 28 (Y): 0.195 -0.056 -0.442 1.274 0.668 0.458 RESID 29 (F): 1.717 0.499 -0.952 0.553 2.036 0.143 RESID 30 (N): 1.602 0.174 -0.671 -0.506 0.500 -0.674 RESID 31 (H): -1.907 -0.260 0.246 0.664 1.008 -0.152 RESID 32 (I): 1.002 -0.083 1.143 0.542 -1.320 0.132 RESID 33 (T): -3.790 -0.301 1.959 -0.030 0.438 -0.258 RESID 34 (N): -1.807 -0.450 -0.368 0.732 0.322 0.185 RESID 35 (A): 0.058 -0.348 0.067 1.240 -1.011 -0.468 RESID 36 (S): -6.162 0.174 0.592 -0.298 0.830 -0.336 RESID 37 (Q): -4.761 0.469 0.127 -0.084 1.374 0.129 RESID 38 (W): 1.831 0.224 1.341 2.676 1.281 1.135 RESID 39 (E): -4.833 -0.020 -0.554 0.344 0.608 0.228 RESID 40 (R): -2.842 -0.852 -0.212 -1.117 0.777 0.067 RESID 41 (P): ----- -0.183 -0.573 -0.284 -0.167 ----- RESID 42 (S): 2.697 -0.185 -0.264 -0.038 0.932 0.049 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 34 Average Difference: 0.012 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 43 Average Difference: -0.052 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 38 Average Difference: 0.070 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 41 Average Difference: -0.220 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 39 Average Difference: -0.545 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 34 Average Difference: -0.129 +/- 0.423 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.164 0.192 RESID 2 (L): C 177.736 177.736 176.253 1.483 RESID 2 (L): CA 55.618 55.618 55.913 -0.295 RESID 2 (L): CB 42.281 42.281 42.387 -0.106 RESID 3 (E): N 121.428 121.428 117.553 3.875 RESID 3 (E): HA 4.242 4.242 4.576 -0.334 RESID 3 (E): C 176.304 176.304 175.679 0.625 RESID 3 (E): CA 57.140 57.140 55.607 1.533 RESID 3 (E): CB 29.773 29.773 28.779 0.994 RESID 3 (E): H 8.891 8.891 8.908 -0.017 RESID 4 (H): N 120.267 120.267 118.005 2.262 RESID 4 (H): HA 4.613 4.613 4.547 0.066 RESID 4 (H): C 175.467 175.467 175.033 0.434 RESID 4 (H): CA 56.692 56.692 56.306 0.386 RESID 4 (H): CB 30.899 30.899 30.776 0.123 RESID 4 (H): H 8.286 8.286 7.819 0.467 RESID 5 (M): N 122.179 122.179 121.327 0.852 RESID 5 (M): HA 4.472 4.472 4.532 -0.060 RESID 5 (M): C 175.831 175.831 175.773 0.058 RESID 5 (M): CA 55.348 55.348 55.575 -0.227 RESID 5 (M): CB 32.911 32.911 31.955 0.956 RESID 5 (M): H 8.224 8.224 8.306 -0.082 RESID 6 (A): N 125.265 125.265 128.850 -3.585 RESID 6 (A): HA 4.304 4.304 4.863 -0.559 RESID 6 (A): C 177.596 177.596 175.720 1.876 RESID 6 (A): CA 52.679 52.679 51.291 1.388 RESID 6 (A): CB 19.297 19.297 20.322 -1.025 RESID 6 (A): H 8.372 8.372 8.299 0.073 RESID 7 (D): N 119.846 119.846 123.216 -3.370 RESID 7 (D): HA 4.599 4.599 4.485 0.114 RESID 7 (D): C 176.400 176.400 177.293 -0.893 RESID 7 (D): CA 54.597 54.597 55.719 -1.122 RESID 7 (D): CB 41.252 41.252 43.132 -1.880 RESID 7 (D): H 8.382 8.382 8.778 -0.396 RESID 8 (E): N 121.200 121.200 120.127 1.073 RESID 8 (E): HA 4.283 4.283 4.093 0.190 RESID 8 (E): C 176.564 176.564 178.053 -1.489 RESID 8 (E): CA 56.791 56.791 58.912 -2.121 RESID 8 (E): CB 30.359 30.359 28.774 1.585 RESID 8 (E): H 8.417 8.417 8.896 -0.479 RESID 9 (E): N 121.984 121.984 120.220 1.764 RESID 9 (E): HA 4.255 4.255 4.354 -0.099 RESID 9 (E): C 176.217 176.217 177.432 -1.215 RESID 9 (E): CA 56.528 56.528 56.678 -0.150 RESID 9 (E): CB 30.424 30.424 28.555 1.869 RESID 9 (E): H 8.425 8.425 8.853 -0.428 RESID 10 (K): N 123.894 123.894 120.053 3.841 RESID 10 (K): HA 4.322 4.322 4.248 0.074 RESID 10 (K): C 176.274 176.274 176.187 0.087 RESID 10 (K): CA 56.401 56.401 55.501 0.900 RESID 10 (K): CB 32.607 32.607 30.340 2.267 RESID 10 (K): H 8.355 8.355 7.599 0.756 RESID 11 (L): N 125.448 125.448 122.148 3.300 RESID 11 (L): HA 4.708 4.708 4.115 0.593 RESID 11 (L): C 174.153 174.153 175.592 -1.439 RESID 11 (L): CA 52.660 52.660 53.632 -0.972 RESID 11 (L): CB 42.469 42.469 40.995 1.474 RESID 11 (L): H 8.631 8.631 7.434 1.197 RESID 12 (P): HA 4.889 4.889 4.649 0.240 RESID 12 (P): CA 61.545 61.545 61.448 0.097 RESID 12 (P): CB 29.837 29.837 30.753 -0.916 RESID 13 (P): HA 4.382 4.382 4.234 0.148 RESID 13 (P): C 177.066 177.066 177.678 -0.612 RESID 13 (P): CA 64.387 64.387 63.587 0.800 RESID 13 (P): CB 31.992 31.992 31.857 0.135 RESID 14 (G): N 111.904 111.904 107.534 4.370 RESID 14 (G): C 172.895 172.895 173.696 -0.801 RESID 14 (G): CA 44.983 44.983 45.096 -0.112 RESID 14 (G): H 8.792 8.792 8.579 0.213 RESID 15 (W): N 117.202 117.202 120.646 -3.444 RESID 15 (W): HA 5.325 5.325 4.708 0.617 RESID 15 (W): C 176.565 176.565 175.911 0.654 RESID 15 (W): CA 57.194 57.194 57.635 -0.441 RESID 15 (W): CB 32.583 32.583 30.539 2.044 RESID 15 (W): H 7.403 7.403 7.350 0.053 RESID 16 (E): N 120.928 120.928 119.030 1.898 RESID 16 (E): HA 4.879 4.879 4.694 0.185 RESID 16 (E): C 174.084 174.084 174.660 -0.576 RESID 16 (E): CA 54.808 54.808 55.315 -0.506 RESID 16 (E): CB 34.707 34.707 34.201 0.506 RESID 16 (E): H 9.855 9.855 8.688 1.167 RESID 17 (K): N 125.558 125.558 127.031 -1.473 RESID 17 (K): HA 4.457 4.457 4.608 -0.151 RESID 17 (K): C 175.463 175.463 175.856 -0.393 RESID 17 (K): CA 56.121 56.121 56.331 -0.210 RESID 17 (K): CB 34.015 34.015 32.122 1.893 RESID 17 (K): H 8.981 8.981 8.828 0.153 RESID 18 (R): N 126.826 126.826 125.876 0.950 RESID 18 (R): HA 4.473 4.473 4.629 -0.156 RESID 18 (R): C 173.197 173.197 173.619 -0.422 RESID 18 (R): CA 54.534 54.534 53.666 0.868 RESID 18 (R): CB 34.633 34.633 33.794 0.840 RESID 18 (R): H 8.823 8.823 9.179 -0.356 RESID 19 (M): N 117.434 117.434 119.107 -1.673 RESID 19 (M): HA 4.948 4.948 5.089 -0.141 RESID 19 (M): C 176.693 176.693 174.917 1.776 RESID 19 (M): CA 54.110 54.110 54.194 -0.084 RESID 19 (M): CB 34.442 34.442 36.295 -1.853 RESID 19 (M): H 8.257 8.257 8.382 -0.125 RESID 20 (S): N 121.115 121.115 119.799 1.316 RESID 20 (S): HA 4.788 4.788 4.492 0.296 RESID 20 (S): C 176.191 176.191 175.654 0.537 RESID 20 (S): CA 57.775 57.775 58.342 -0.567 RESID 20 (S): CB 63.433 63.433 64.391 -0.958 RESID 20 (S): H 9.065 9.065 9.171 -0.107 RESID 21 (R): HA 4.199 4.199 4.200 -0.001 RESID 21 (R): CA 58.504 58.504 58.303 0.201 RESID 21 (R): CB 30.032 30.032 30.241 -0.209 RESID 22 (S): HA 4.418 4.418 4.287 0.131 RESID 22 (S): CA 59.979 59.979 60.722 -0.743 RESID 22 (S): CB 62.892 62.892 63.390 -0.498 RESID 23 (S): HA 4.672 4.672 4.652 0.020 RESID 23 (S): C 175.707 175.707 175.094 0.613 RESID 23 (S): CA 58.279 58.279 58.016 0.263 RESID 23 (S): CB 65.694 65.694 65.315 0.379 RESID 24 (G): N 112.205 112.205 112.184 0.021 RESID 24 (G): C 173.424 173.424 174.012 -0.588 RESID 24 (G): CA 46.317 46.317 45.516 0.801 RESID 24 (G): H 8.170 8.170 8.423 -0.253 RESID 25 (R): N 119.359 119.359 120.417 -1.058 RESID 25 (R): HA 4.514 4.514 4.701 -0.187 RESID 25 (R): C 176.089 176.089 175.342 0.747 RESID 25 (R): CA 56.111 56.111 54.184 1.927 RESID 25 (R): CB 32.780 32.780 32.648 0.132 RESID 25 (R): H 7.695 7.695 7.630 0.065 RESID 26 (V): N 124.995 124.995 127.502 -2.507 RESID 26 (V): HA 4.750 4.750 4.437 0.313 RESID 26 (V): C 175.248 175.248 175.889 -0.641 RESID 26 (V): CA 62.247 62.247 63.711 -1.464 RESID 26 (V): CB 33.016 33.016 32.155 0.861 RESID 26 (V): H 8.570 8.570 8.769 -0.199 RESID 27 (Y): N 121.587 121.587 123.096 -1.509 RESID 27 (Y): HA 4.931 4.931 4.674 0.257 RESID 27 (Y): C 170.738 170.738 172.623 -1.885 RESID 27 (Y): CA 55.484 55.484 55.903 -0.419 RESID 27 (Y): CB 39.898 39.898 39.640 0.258 RESID 27 (Y): H 8.756 8.756 8.826 -0.070 RESID 28 (Y): N 117.065 117.065 118.016 -0.951 RESID 28 (Y): HA 5.279 5.279 5.283 -0.004 RESID 28 (Y): C 174.276 174.276 174.836 -0.560 RESID 28 (Y): CA 57.193 57.193 56.527 0.666 RESID 28 (Y): CB 41.315 41.315 40.517 0.798 RESID 28 (Y): H 9.024 9.024 8.658 0.366 RESID 29 (F): N 124.816 124.816 122.551 2.265 RESID 29 (F): HA 5.625 5.625 5.018 0.607 RESID 29 (F): C 172.638 172.638 173.193 -0.555 RESID 29 (F): CA 55.977 55.977 56.095 -0.118 RESID 29 (F): CB 44.449 44.449 42.708 1.741 RESID 29 (F): H 9.442 9.442 9.490 -0.048 RESID 30 (N): N 128.938 128.938 126.948 1.990 RESID 30 (N): HA 4.450 4.450 4.350 0.100 RESID 30 (N): C 174.648 174.648 174.472 0.176 RESID 30 (N): CA 50.619 50.619 51.366 -0.747 RESID 30 (N): CB 38.193 38.193 38.618 -0.425 RESID 30 (N): H 8.123 8.123 8.467 -0.344 RESID 31 (H): N 121.514 121.514 121.833 -0.319 RESID 31 (H): HA 4.110 4.110 4.203 -0.093 RESID 31 (H): C 176.224 176.224 176.018 0.206 RESID 31 (H): CA 57.889 57.889 57.234 0.655 RESID 31 (H): CB 30.487 30.487 29.577 0.910 RESID 31 (H): H 8.201 8.201 8.055 0.146 RESID 32 (I): N 121.479 121.479 120.517 0.962 RESID 32 (I): HA 3.852 3.852 3.940 -0.088 RESID 32 (I): C 178.171 178.171 177.131 1.040 RESID 32 (I): CA 63.409 63.409 62.721 0.688 RESID 32 (I): CB 37.191 37.191 38.465 -1.274 RESID 32 (I): H 8.260 8.260 8.134 0.126 RESID 33 (T): N 107.936 107.936 112.687 -4.751 RESID 33 (T): HA 4.106 4.106 4.427 -0.321 RESID 33 (T): C 176.108 176.108 174.432 1.676 RESID 33 (T): CA 61.293 61.293 61.097 0.196 RESID 33 (T): CB 70.098 70.098 69.752 0.346 RESID 33 (T): H 7.424 7.424 8.156 -0.732 RESID 34 (N): N 118.213 118.213 118.956 -0.743 RESID 34 (N): HA 4.131 4.131 4.579 -0.448 RESID 34 (N): C 173.368 173.368 173.806 -0.438 RESID 34 (N): CA 55.065 55.065 54.365 0.700 RESID 34 (N): CB 37.599 37.599 37.092 0.507 RESID 34 (N): H 8.088 8.088 7.797 0.291 RESID 35 (A): N 121.789 121.789 121.566 0.223 RESID 35 (A): HA 4.454 4.454 4.651 -0.197 RESID 35 (A): C 175.462 175.462 175.776 -0.314 RESID 35 (A): CA 52.112 52.112 50.858 1.254 RESID 35 (A): CB 20.897 20.897 20.188 0.709 RESID 35 (A): H 7.142 7.142 7.194 -0.052 RESID 36 (S): N 112.101 112.101 119.234 -7.133 RESID 36 (S): HA 6.041 6.041 5.658 0.383 RESID 36 (S): C 174.028 174.028 173.522 0.506 RESID 36 (S): CA 56.962 56.962 57.266 -0.303 RESID 36 (S): CB 66.789 66.789 65.758 1.031 RESID 36 (S): H 8.290 8.290 8.724 -0.434 RESID 37 (Q): N 116.631 116.631 121.021 -4.390 RESID 37 (Q): HA 4.856 4.856 4.457 0.399 RESID 37 (Q): C 174.644 174.644 174.793 -0.149 RESID 37 (Q): CA 54.723 54.723 55.115 -0.392 RESID 37 (Q): CB 32.099 32.099 30.105 1.994 RESID 37 (Q): H 9.377 9.377 9.326 0.051 RESID 38 (W): N 120.543 120.543 119.346 1.197 RESID 38 (W): HA 5.025 5.025 4.655 0.370 RESID 38 (W): C 177.164 177.164 175.953 1.211 RESID 38 (W): CA 58.855 58.855 57.376 1.479 RESID 38 (W): CB 30.786 30.786 29.337 1.450 RESID 38 (W): H 8.631 8.631 7.773 0.858 RESID 39 (E): N 117.041 117.041 121.090 -4.049 RESID 39 (E): HA 4.416 4.416 4.427 -0.011 RESID 39 (E): C 175.723 175.723 176.340 -0.617 RESID 39 (E): CA 55.965 55.965 55.761 0.204 RESID 39 (E): CB 30.292 30.292 29.988 0.304 RESID 39 (E): H 8.129 8.129 7.773 0.356 RESID 40 (R): N 125.150 125.150 127.073 -1.923 RESID 40 (R): HA 2.647 2.647 3.580 -0.933 RESID 40 (R): C 174.617 174.617 175.050 -0.433 RESID 40 (R): CA 54.192 54.192 55.080 -0.888 RESID 40 (R): CB 30.062 30.062 29.871 0.191 RESID 40 (R): H 8.535 8.535 8.563 -0.028 RESID 41 (P): HA 3.926 3.926 4.037 -0.111 RESID 41 (P): C 175.438 175.438 175.743 -0.305 RESID 41 (P): CA 61.917 61.917 62.290 -0.373 RESID 41 (P): CB 31.366 31.366 31.431 -0.065 RESID 42 (S): N 115.552 115.552 113.927 1.625 RESID 42 (S): HA 4.323 4.323 4.489 -0.166 RESID 42 (S): C 173.810 173.810 173.850 -0.040 RESID 42 (S): CA 57.902 57.902 58.084 -0.182 RESID 42 (S): CB 64.522 64.522 63.034 1.488 RESID 42 (S): H 8.196 8.196 8.207 -0.011 N HA C CA CB H RESID 3 (E): 3.875 -0.334 0.625 1.533 0.994 -0.017 RESID 4 (H): 2.262 0.066 0.434 0.386 0.123 0.467 RESID 5 (M): 0.852 -0.060 0.058 -0.227 0.956 -0.082 RESID 6 (A): -3.585 -0.559 1.876 1.388 -1.025 0.073 RESID 7 (D): -3.370 0.114 -0.893 -1.122 -1.880 -0.396 RESID 8 (E): 1.073 0.190 -1.489 -2.121 1.585 -0.479 RESID 9 (E): 1.764 -0.099 -1.215 -0.150 1.869 -0.428 RESID 10 (K): 3.841 0.074 0.087 0.900 2.267 0.756 RESID 11 (L): 3.300 0.593 -1.439 -0.972 1.474 1.197 RESID 12 (P): ----- 0.240 ----- 0.097 -0.916 ----- RESID 13 (P): ----- 0.148 -0.612 0.800 0.135 ----- RESID 14 (G): 4.370 ----- -0.801 -0.112 ----- 0.213 RESID 15 (W): -3.444 0.617 0.654 -0.441 2.044 0.053 RESID 16 (E): 1.898 0.185 -0.576 -0.506 0.506 1.167 RESID 17 (K): -1.473 -0.151 -0.393 -0.210 1.893 0.153 RESID 18 (R): 0.950 -0.156 -0.422 0.868 0.840 -0.356 RESID 19 (M): -1.673 -0.141 1.776 -0.084 -1.853 -0.125 RESID 20 (S): 1.316 0.296 0.537 -0.567 -0.958 -0.107 RESID 21 (R): ----- -0.001 ----- 0.201 -0.209 ----- RESID 22 (S): ----- 0.131 ----- -0.743 -0.498 ----- RESID 23 (S): ----- 0.020 0.613 0.263 0.379 ----- RESID 24 (G): 0.021 ----- -0.588 0.801 ----- -0.253 RESID 25 (R): -1.058 -0.187 0.747 1.927 0.132 0.065 RESID 26 (V): -2.507 0.313 -0.641 -1.464 0.861 -0.199 RESID 27 (Y): -1.509 0.257 -1.885 -0.419 0.258 -0.070 RESID 28 (Y): -0.951 -0.004 -0.560 0.666 0.798 0.366 RESID 29 (F): 2.265 0.607 -0.555 -0.118 1.741 -0.048 RESID 30 (N): 1.990 0.100 0.176 -0.747 -0.425 -0.344 RESID 31 (H): -0.319 -0.093 0.206 0.655 0.910 0.146 RESID 32 (I): 0.962 -0.088 1.040 0.688 -1.274 0.126 RESID 33 (T): -4.751 -0.321 1.676 0.196 0.346 -0.732 RESID 34 (N): -0.743 -0.448 -0.438 0.700 0.507 0.291 RESID 35 (A): 0.223 -0.197 -0.314 1.254 0.709 -0.052 RESID 36 (S): -7.133 0.383 0.506 -0.303 1.031 -0.434 RESID 37 (Q): -4.390 0.399 -0.149 -0.392 1.994 0.051 RESID 38 (W): 1.197 0.370 1.211 1.479 1.450 0.858 RESID 39 (E): -4.049 -0.011 -0.617 0.204 0.304 0.356 RESID 40 (R): -1.923 -0.933 -0.433 -0.888 0.191 -0.028 RESID 41 (P): ----- -0.111 -0.305 -0.373 -0.065 ----- RESID 42 (S): 1.625 -0.166 -0.040 -0.182 1.488 -0.011 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 34 Average Difference: 0.267 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 43 Average Difference: -0.061 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 38 Average Difference: 0.017 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 41 Average Difference: -0.063 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 39 Average Difference: -0.476 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 34 Average Difference: -0.064 +/- 0.438 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.367 -0.011 RESID 2 (L): C 177.736 177.736 177.537 0.199 RESID 2 (L): CA 55.618 55.618 54.834 0.784 RESID 2 (L): CB 42.281 42.281 43.159 -0.878 RESID 3 (E): N 121.428 121.428 118.690 2.738 RESID 3 (E): HA 4.242 4.242 4.337 -0.095 RESID 3 (E): C 176.304 176.304 177.007 -0.703 RESID 3 (E): CA 57.140 57.140 56.616 0.524 RESID 3 (E): CB 29.773 29.773 30.191 -0.418 RESID 3 (E): H 8.891 8.891 8.623 0.268 RESID 4 (H): N 120.267 120.267 119.216 1.051 RESID 4 (H): HA 4.613 4.613 4.423 0.190 RESID 4 (H): C 175.467 175.467 175.168 0.299 RESID 4 (H): CA 56.692 56.692 57.698 -1.006 RESID 4 (H): CB 30.899 30.899 30.130 0.769 RESID 4 (H): H 8.286 8.286 8.101 0.185 RESID 5 (M): N 122.179 122.179 119.082 3.097 RESID 5 (M): HA 4.472 4.472 4.697 -0.225 RESID 5 (M): C 175.831 175.831 175.084 0.747 RESID 5 (M): CA 55.348 55.348 54.131 1.217 RESID 5 (M): CB 32.911 32.911 32.241 0.670 RESID 5 (M): H 8.224 8.224 8.104 0.120 RESID 6 (A): N 125.265 125.265 127.489 -2.224 RESID 6 (A): HA 4.304 4.304 4.660 -0.356 RESID 6 (A): C 177.596 177.596 176.321 1.275 RESID 6 (A): CA 52.679 52.679 52.240 0.439 RESID 6 (A): CB 19.297 19.297 19.649 -0.352 RESID 6 (A): H 8.372 8.372 8.429 -0.057 RESID 7 (D): N 119.846 119.846 119.667 0.179 RESID 7 (D): HA 4.599 4.599 4.611 -0.012 RESID 7 (D): C 176.400 176.400 177.445 -1.045 RESID 7 (D): CA 54.597 54.597 54.234 0.363 RESID 7 (D): CB 41.252 41.252 41.855 -0.603 RESID 7 (D): H 8.382 8.382 8.479 -0.097 RESID 8 (E): N 121.200 121.200 120.278 0.922 RESID 8 (E): HA 4.283 4.283 4.013 0.270 RESID 8 (E): C 176.564 176.564 176.892 -0.328 RESID 8 (E): CA 56.791 56.791 58.450 -1.659 RESID 8 (E): CB 30.359 30.359 29.081 1.278 RESID 8 (E): H 8.417 8.417 8.890 -0.473 RESID 9 (E): N 121.984 121.984 118.152 3.832 RESID 9 (E): HA 4.255 4.255 4.317 -0.062 RESID 9 (E): C 176.217 176.217 177.239 -1.022 RESID 9 (E): CA 56.528 56.528 56.688 -0.160 RESID 9 (E): CB 30.424 30.424 28.895 1.530 RESID 9 (E): H 8.425 8.425 8.524 -0.099 RESID 10 (K): N 123.894 123.894 118.829 5.065 RESID 10 (K): HA 4.322 4.322 4.135 0.187 RESID 10 (K): C 176.274 176.274 176.699 -0.425 RESID 10 (K): CA 56.401 56.401 57.108 -0.707 RESID 10 (K): CB 32.607 32.607 31.968 0.639 RESID 10 (K): H 8.355 8.355 7.577 0.778 RESID 11 (L): N 125.448 125.448 122.026 3.422 RESID 11 (L): HA 4.708 4.708 3.986 0.722 RESID 11 (L): C 174.153 174.153 176.033 -1.880 RESID 11 (L): CA 52.660 52.660 54.760 -2.100 RESID 11 (L): CB 42.469 42.469 41.266 1.203 RESID 11 (L): H 8.631 8.631 7.699 0.932 RESID 12 (P): HA 4.889 4.889 4.649 0.240 RESID 12 (P): CA 61.545 61.545 61.379 0.166 RESID 12 (P): CB 29.837 29.837 30.805 -0.969 RESID 13 (P): HA 4.382 4.382 4.251 0.131 RESID 13 (P): C 177.066 177.066 177.611 -0.545 RESID 13 (P): CA 64.387 64.387 63.484 0.903 RESID 13 (P): CB 31.992 31.992 31.888 0.104 RESID 14 (G): N 111.904 111.904 106.983 4.921 RESID 14 (G): C 172.895 172.895 173.553 -0.658 RESID 14 (G): CA 44.983 44.983 45.055 -0.072 RESID 14 (G): H 8.792 8.792 8.556 0.236 RESID 15 (W): N 117.202 117.202 120.002 -2.800 RESID 15 (W): HA 5.325 5.325 4.745 0.580 RESID 15 (W): C 176.565 176.565 176.480 0.085 RESID 15 (W): CA 57.194 57.194 57.249 -0.055 RESID 15 (W): CB 32.583 32.583 30.271 2.312 RESID 15 (W): H 7.403 7.403 7.349 0.053 RESID 16 (E): N 120.928 120.928 121.293 -0.365 RESID 16 (E): HA 4.879 4.879 4.683 0.196 RESID 16 (E): C 174.084 174.084 175.023 -0.939 RESID 16 (E): CA 54.808 54.808 54.854 -0.046 RESID 16 (E): CB 34.707 34.707 33.847 0.860 RESID 16 (E): H 9.855 9.855 8.506 1.349 RESID 17 (K): N 125.558 125.558 126.624 -1.066 RESID 17 (K): HA 4.457 4.457 4.815 -0.358 RESID 17 (K): C 175.463 175.463 176.048 -0.585 RESID 17 (K): CA 56.121 56.121 55.733 0.388 RESID 17 (K): CB 34.015 34.015 32.163 1.853 RESID 17 (K): H 8.981 8.981 8.821 0.160 RESID 18 (R): N 126.826 126.826 125.280 1.546 RESID 18 (R): HA 4.473 4.473 4.668 -0.195 RESID 18 (R): C 173.197 173.197 173.632 -0.435 RESID 18 (R): CA 54.534 54.534 54.011 0.523 RESID 18 (R): CB 34.633 34.633 34.018 0.615 RESID 18 (R): H 8.823 8.823 8.676 0.147 RESID 19 (M): N 117.434 117.434 119.144 -1.710 RESID 19 (M): HA 4.948 4.948 5.127 -0.179 RESID 19 (M): C 176.693 176.693 175.047 1.646 RESID 19 (M): CA 54.110 54.110 54.096 0.014 RESID 19 (M): CB 34.442 34.442 36.682 -2.240 RESID 19 (M): H 8.257 8.257 8.390 -0.133 RESID 20 (S): N 121.115 121.115 120.118 0.997 RESID 20 (S): HA 4.788 4.788 4.533 0.255 RESID 20 (S): C 176.191 176.191 175.826 0.365 RESID 20 (S): CA 57.775 57.775 58.438 -0.663 RESID 20 (S): CB 63.433 63.433 64.358 -0.925 RESID 20 (S): H 9.065 9.065 9.024 0.041 RESID 21 (R): HA 4.199 4.199 4.121 0.078 RESID 21 (R): CA 58.504 58.504 58.464 0.041 RESID 21 (R): CB 30.032 30.032 30.032 -0.000 RESID 22 (S): HA 4.418 4.418 4.343 0.075 RESID 22 (S): CA 59.979 59.979 60.551 -0.572 RESID 22 (S): CB 62.892 62.892 63.538 -0.646 RESID 23 (S): HA 4.672 4.672 4.610 0.062 RESID 23 (S): C 175.707 175.707 174.146 1.561 RESID 23 (S): CA 58.279 58.279 57.644 0.635 RESID 23 (S): CB 65.694 65.694 64.599 1.095 RESID 24 (G): N 112.205 112.205 111.446 0.759 RESID 24 (G): C 173.424 173.424 173.991 -0.567 RESID 24 (G): CA 46.317 46.317 45.669 0.648 RESID 24 (G): H 8.170 8.170 8.318 -0.148 RESID 25 (R): N 119.359 119.359 120.237 -0.878 RESID 25 (R): HA 4.514 4.514 4.691 -0.177 RESID 25 (R): C 176.089 176.089 175.383 0.706 RESID 25 (R): CA 56.111 56.111 54.020 2.091 RESID 25 (R): CB 32.780 32.780 32.064 0.716 RESID 25 (R): H 7.695 7.695 7.632 0.063 RESID 26 (V): N 124.995 124.995 127.181 -2.186 RESID 26 (V): HA 4.750 4.750 4.439 0.311 RESID 26 (V): C 175.248 175.248 175.984 -0.736 RESID 26 (V): CA 62.247 62.247 63.640 -1.393 RESID 26 (V): CB 33.016 33.016 32.113 0.903 RESID 26 (V): H 8.570 8.570 8.793 -0.223 RESID 27 (Y): N 121.587 121.587 123.451 -1.864 RESID 27 (Y): HA 4.931 4.931 4.543 0.388 RESID 27 (Y): C 170.738 170.738 172.469 -1.731 RESID 27 (Y): CA 55.484 55.484 56.040 -0.556 RESID 27 (Y): CB 39.898 39.898 39.498 0.400 RESID 27 (Y): H 8.756 8.756 8.940 -0.184 RESID 28 (Y): N 117.065 117.065 117.325 -0.260 RESID 28 (Y): HA 5.279 5.279 5.386 -0.107 RESID 28 (Y): C 174.276 174.276 174.636 -0.360 RESID 28 (Y): CA 57.193 57.193 55.861 1.331 RESID 28 (Y): CB 41.315 41.315 40.697 0.618 RESID 28 (Y): H 9.024 9.024 8.595 0.429 RESID 29 (F): N 124.816 124.816 123.251 1.565 RESID 29 (F): HA 5.625 5.625 4.936 0.689 RESID 29 (F): C 172.638 172.638 173.328 -0.690 RESID 29 (F): CA 55.977 55.977 55.704 0.273 RESID 29 (F): CB 44.449 44.449 42.421 2.028 RESID 29 (F): H 9.442 9.442 9.522 -0.080 RESID 30 (N): N 128.938 128.938 127.220 1.718 RESID 30 (N): HA 4.450 4.450 4.132 0.318 RESID 30 (N): C 174.648 174.648 175.346 -0.698 RESID 30 (N): CA 50.619 50.619 51.073 -0.454 RESID 30 (N): CB 38.193 38.193 37.237 0.956 RESID 30 (N): H 8.123 8.123 8.605 -0.482 RESID 31 (H): N 121.514 121.514 122.710 -1.196 RESID 31 (H): HA 4.110 4.110 4.080 0.030 RESID 31 (H): C 176.224 176.224 175.813 0.411 RESID 31 (H): CA 57.889 57.889 57.225 0.664 RESID 31 (H): CB 30.487 30.487 29.247 1.240 RESID 31 (H): H 8.201 8.201 8.123 0.078 RESID 32 (I): N 121.479 121.479 119.930 1.549 RESID 32 (I): HA 3.852 3.852 3.897 -0.045 RESID 32 (I): C 178.171 178.171 177.124 1.047 RESID 32 (I): CA 63.409 63.409 62.735 0.674 RESID 32 (I): CB 37.191 37.191 38.252 -1.061 RESID 32 (I): H 8.260 8.260 7.547 0.713 RESID 33 (T): N 107.936 107.936 112.010 -4.074 RESID 33 (T): HA 4.106 4.106 4.373 -0.267 RESID 33 (T): C 176.108 176.108 174.157 1.951 RESID 33 (T): CA 61.293 61.293 60.919 0.374 RESID 33 (T): CB 70.098 70.098 69.692 0.406 RESID 33 (T): H 7.424 7.424 7.527 -0.103 RESID 34 (N): N 118.213 118.213 119.506 -1.293 RESID 34 (N): HA 4.131 4.131 4.577 -0.446 RESID 34 (N): C 173.368 173.368 173.774 -0.406 RESID 34 (N): CA 55.065 55.065 54.328 0.737 RESID 34 (N): CB 37.599 37.599 37.122 0.477 RESID 34 (N): H 8.088 8.088 7.842 0.246 RESID 35 (A): N 121.789 121.789 121.665 0.124 RESID 35 (A): HA 4.454 4.454 4.704 -0.250 RESID 35 (A): C 175.462 175.462 175.680 -0.218 RESID 35 (A): CA 52.112 52.112 50.869 1.243 RESID 35 (A): CB 20.897 20.897 21.453 -0.556 RESID 35 (A): H 7.142 7.142 7.518 -0.376 RESID 36 (S): N 112.101 112.101 118.661 -6.560 RESID 36 (S): HA 6.041 6.041 5.607 0.434 RESID 36 (S): C 174.028 174.028 173.332 0.696 RESID 36 (S): CA 56.962 56.962 57.108 -0.146 RESID 36 (S): CB 66.789 66.789 66.175 0.614 RESID 36 (S): H 8.290 8.290 8.566 -0.276 RESID 37 (Q): N 116.631 116.631 119.944 -3.313 RESID 37 (Q): HA 4.856 4.856 4.515 0.341 RESID 37 (Q): C 174.644 174.644 175.150 -0.506 RESID 37 (Q): CA 54.723 54.723 55.218 -0.494 RESID 37 (Q): CB 32.099 32.099 30.671 1.428 RESID 37 (Q): H 9.377 9.377 9.304 0.073 RESID 38 (W): N 120.543 120.543 119.334 1.209 RESID 38 (W): HA 5.025 5.025 4.596 0.429 RESID 38 (W): C 177.164 177.164 176.095 1.069 RESID 38 (W): CA 58.855 58.855 57.187 1.669 RESID 38 (W): CB 30.786 30.786 29.364 1.422 RESID 38 (W): H 8.631 8.631 7.803 0.828 RESID 39 (E): N 117.041 117.041 121.050 -4.009 RESID 39 (E): HA 4.416 4.416 4.472 -0.056 RESID 39 (E): C 175.723 175.723 176.373 -0.650 RESID 39 (E): CA 55.965 55.965 55.635 0.330 RESID 39 (E): CB 30.292 30.292 30.382 -0.090 RESID 39 (E): H 8.129 8.129 7.925 0.204 RESID 40 (R): N 125.150 125.150 126.525 -1.375 RESID 40 (R): HA 2.647 2.647 3.673 -1.026 RESID 40 (R): C 174.617 174.617 175.093 -0.476 RESID 40 (R): CA 54.192 54.192 55.832 -1.640 RESID 40 (R): CB 30.062 30.062 29.667 0.395 RESID 40 (R): H 8.535 8.535 8.653 -0.118 RESID 41 (P): HA 3.926 3.926 4.062 -0.136 RESID 41 (P): C 175.438 175.438 175.565 -0.127 RESID 41 (P): CA 61.917 61.917 62.135 -0.218 RESID 41 (P): CB 31.366 31.366 31.772 -0.406 RESID 42 (S): N 115.552 115.552 113.892 1.660 RESID 42 (S): HA 4.323 4.323 4.522 -0.199 RESID 42 (S): C 173.810 173.810 173.725 0.085 RESID 42 (S): CA 57.902 57.902 58.116 -0.214 RESID 42 (S): CB 64.522 64.522 63.651 0.871 RESID 42 (S): H 8.196 8.196 8.308 -0.112 N HA C CA CB H RESID 3 (E): 2.738 -0.095 -0.703 0.524 -0.418 0.268 RESID 4 (H): 1.051 0.190 0.299 -1.006 0.769 0.185 RESID 5 (M): 3.097 -0.225 0.747 1.217 0.670 0.120 RESID 6 (A): -2.224 -0.356 1.275 0.439 -0.352 -0.057 RESID 7 (D): 0.179 -0.012 -1.045 0.363 -0.603 -0.097 RESID 8 (E): 0.922 0.270 -0.328 -1.659 1.278 -0.473 RESID 9 (E): 3.832 -0.062 -1.022 -0.160 1.530 -0.099 RESID 10 (K): 5.065 0.187 -0.425 -0.707 0.639 0.778 RESID 11 (L): 3.422 0.722 -1.880 -2.100 1.203 0.932 RESID 12 (P): ----- 0.240 ----- 0.166 -0.969 ----- RESID 13 (P): ----- 0.131 -0.545 0.903 0.104 ----- RESID 14 (G): 4.921 ----- -0.658 -0.072 ----- 0.236 RESID 15 (W): -2.800 0.580 0.085 -0.055 2.312 0.053 RESID 16 (E): -0.365 0.196 -0.939 -0.046 0.860 1.349 RESID 17 (K): -1.066 -0.358 -0.585 0.388 1.853 0.160 RESID 18 (R): 1.546 -0.195 -0.435 0.523 0.615 0.147 RESID 19 (M): -1.710 -0.179 1.646 0.014 -2.240 -0.133 RESID 20 (S): 0.997 0.255 0.365 -0.663 -0.925 0.041 RESID 21 (R): ----- 0.078 ----- 0.041 -0.000 ----- RESID 22 (S): ----- 0.075 ----- -0.572 -0.646 ----- RESID 23 (S): ----- 0.062 1.561 0.635 1.095 ----- RESID 24 (G): 0.759 ----- -0.567 0.648 ----- -0.148 RESID 25 (R): -0.878 -0.177 0.706 2.091 0.716 0.063 RESID 26 (V): -2.186 0.311 -0.736 -1.393 0.903 -0.223 RESID 27 (Y): -1.864 0.388 -1.731 -0.556 0.400 -0.184 RESID 28 (Y): -0.260 -0.107 -0.360 1.331 0.618 0.429 RESID 29 (F): 1.565 0.689 -0.690 0.273 2.028 -0.080 RESID 30 (N): 1.718 0.318 -0.698 -0.454 0.956 -0.482 RESID 31 (H): -1.196 0.030 0.411 0.664 1.240 0.078 RESID 32 (I): 1.549 -0.045 1.047 0.674 -1.061 0.713 RESID 33 (T): -4.074 -0.267 1.951 0.374 0.406 -0.103 RESID 34 (N): -1.293 -0.446 -0.406 0.737 0.477 0.246 RESID 35 (A): 0.124 -0.250 -0.218 1.243 -0.556 -0.376 RESID 36 (S): -6.560 0.434 0.696 -0.146 0.614 -0.276 RESID 37 (Q): -3.313 0.341 -0.506 -0.494 1.428 0.073 RESID 38 (W): 1.209 0.429 1.069 1.669 1.422 0.828 RESID 39 (E): -4.009 -0.056 -0.650 0.330 -0.090 0.204 RESID 40 (R): -1.375 -1.026 -0.476 -1.640 0.395 -0.118 RESID 41 (P): ----- -0.136 -0.127 -0.218 -0.406 ----- RESID 42 (S): 1.660 -0.199 0.085 -0.214 0.871 -0.112 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 34 Average Difference: -0.035 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 43 Average Difference: -0.076 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 38 Average Difference: 0.094 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 41 Average Difference: -0.094 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 39 Average Difference: -0.417 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 34 Average Difference: -0.116 +/- 0.405 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.248 0.108 RESID 2 (L): C 177.736 177.736 176.588 1.148 RESID 2 (L): CA 55.618 55.618 53.460 2.158 RESID 2 (L): CB 42.281 42.281 41.772 0.509 RESID 3 (E): N 121.428 121.428 123.663 -2.235 RESID 3 (E): HA 4.242 4.242 4.190 0.052 RESID 3 (E): C 176.304 176.304 176.164 0.140 RESID 3 (E): CA 57.140 57.140 56.998 0.142 RESID 3 (E): CB 29.773 29.773 30.009 -0.236 RESID 3 (E): H 8.891 8.891 8.401 0.490 RESID 4 (H): N 120.267 120.267 123.568 -3.301 RESID 4 (H): HA 4.613 4.613 4.637 -0.024 RESID 4 (H): C 175.467 175.467 175.165 0.302 RESID 4 (H): CA 56.692 56.692 56.572 0.120 RESID 4 (H): CB 30.899 30.899 30.730 0.169 RESID 4 (H): H 8.286 8.286 8.714 -0.428 RESID 5 (M): N 122.179 122.179 119.417 2.762 RESID 5 (M): HA 4.472 4.472 4.683 -0.211 RESID 5 (M): C 175.831 175.831 175.206 0.625 RESID 5 (M): CA 55.348 55.348 54.865 0.482 RESID 5 (M): CB 32.911 32.911 32.971 -0.060 RESID 5 (M): H 8.224 8.224 8.300 -0.076 RESID 6 (A): N 125.265 125.265 125.809 -0.544 RESID 6 (A): HA 4.304 4.304 4.421 -0.117 RESID 6 (A): C 177.596 177.596 176.702 0.894 RESID 6 (A): CA 52.679 52.679 52.631 0.048 RESID 6 (A): CB 19.297 19.297 17.876 1.421 RESID 6 (A): H 8.372 8.372 8.426 -0.054 RESID 7 (D): N 119.846 119.846 121.959 -2.113 RESID 7 (D): HA 4.599 4.599 4.797 -0.198 RESID 7 (D): C 176.400 176.400 177.093 -0.693 RESID 7 (D): CA 54.597 54.597 54.274 0.323 RESID 7 (D): CB 41.252 41.252 41.495 -0.243 RESID 7 (D): H 8.382 8.382 8.138 0.244 RESID 8 (E): N 121.200 121.200 120.949 0.251 RESID 8 (E): HA 4.283 4.283 4.116 0.167 RESID 8 (E): C 176.564 176.564 176.685 -0.121 RESID 8 (E): CA 56.791 56.791 57.021 -0.230 RESID 8 (E): CB 30.359 30.359 29.140 1.219 RESID 8 (E): H 8.417 8.417 8.210 0.207 RESID 9 (E): N 121.984 121.984 118.708 3.276 RESID 9 (E): HA 4.255 4.255 4.064 0.191 RESID 9 (E): C 176.217 176.217 175.796 0.421 RESID 9 (E): CA 56.528 56.528 57.111 -0.583 RESID 9 (E): CB 30.424 30.424 29.044 1.380 RESID 9 (E): H 8.425 8.425 8.327 0.098 RESID 10 (K): N 123.894 123.894 117.965 5.929 RESID 10 (K): HA 4.322 4.322 4.371 -0.049 RESID 10 (K): C 176.274 176.274 175.782 0.492 RESID 10 (K): CA 56.401 56.401 55.708 0.693 RESID 10 (K): CB 32.607 32.607 33.020 -0.413 RESID 10 (K): H 8.355 8.355 7.956 0.399 RESID 11 (L): N 125.448 125.448 122.593 2.855 RESID 11 (L): HA 4.708 4.708 4.088 0.620 RESID 11 (L): C 174.153 174.153 175.702 -1.549 RESID 11 (L): CA 52.660 52.660 53.304 -0.644 RESID 11 (L): CB 42.469 42.469 41.298 1.171 RESID 11 (L): H 8.631 8.631 7.624 1.007 RESID 12 (P): HA 4.889 4.889 4.688 0.201 RESID 12 (P): CA 61.545 61.545 61.372 0.173 RESID 12 (P): CB 29.837 29.837 31.008 -1.171 RESID 13 (P): HA 4.382 4.382 4.340 0.042 RESID 13 (P): C 177.066 177.066 178.087 -1.021 RESID 13 (P): CA 64.387 64.387 63.743 0.644 RESID 13 (P): CB 31.992 31.992 31.705 0.287 RESID 14 (G): N 111.904 111.904 108.579 3.325 RESID 14 (G): C 172.895 172.895 174.167 -1.272 RESID 14 (G): CA 44.983 44.983 44.846 0.137 RESID 14 (G): H 8.792 8.792 8.590 0.202 RESID 15 (W): N 117.202 117.202 121.246 -4.044 RESID 15 (W): HA 5.325 5.325 4.984 0.341 RESID 15 (W): C 176.565 176.565 175.617 0.948 RESID 15 (W): CA 57.194 57.194 57.121 0.073 RESID 15 (W): CB 32.583 32.583 30.934 1.649 RESID 15 (W): H 7.403 7.403 7.490 -0.087 RESID 16 (E): N 120.928 120.928 119.919 1.009 RESID 16 (E): HA 4.879 4.879 4.616 0.263 RESID 16 (E): C 174.084 174.084 175.106 -1.022 RESID 16 (E): CA 54.808 54.808 54.987 -0.179 RESID 16 (E): CB 34.707 34.707 33.801 0.906 RESID 16 (E): H 9.855 9.855 8.822 1.033 RESID 17 (K): N 125.558 125.558 126.268 -0.710 RESID 17 (K): HA 4.457 4.457 4.491 -0.034 RESID 17 (K): C 175.463 175.463 176.064 -0.601 RESID 17 (K): CA 56.121 56.121 56.521 -0.400 RESID 17 (K): CB 34.015 34.015 32.633 1.382 RESID 17 (K): H 8.981 8.981 8.805 0.176 RESID 18 (R): N 126.826 126.826 125.452 1.374 RESID 18 (R): HA 4.473 4.473 4.732 -0.259 RESID 18 (R): C 173.197 173.197 173.996 -0.799 RESID 18 (R): CA 54.534 54.534 53.897 0.637 RESID 18 (R): CB 34.633 34.633 34.333 0.300 RESID 18 (R): H 8.823 8.823 8.818 0.005 RESID 19 (M): N 117.434 117.434 118.584 -1.150 RESID 19 (M): HA 4.948 4.948 4.979 -0.031 RESID 19 (M): C 176.693 176.693 174.842 1.851 RESID 19 (M): CA 54.110 54.110 53.957 0.153 RESID 19 (M): CB 34.442 34.442 37.043 -2.601 RESID 19 (M): H 8.257 8.257 8.237 0.020 RESID 20 (S): N 121.115 121.115 118.166 2.949 RESID 20 (S): HA 4.788 4.788 4.637 0.151 RESID 20 (S): C 176.191 176.191 175.388 0.803 RESID 20 (S): CA 57.775 57.775 58.356 -0.581 RESID 20 (S): CB 63.433 63.433 63.998 -0.565 RESID 20 (S): H 9.065 9.065 9.147 -0.082 RESID 21 (R): HA 4.199 4.199 4.120 0.079 RESID 21 (R): CA 58.504 58.504 58.208 0.296 RESID 21 (R): CB 30.032 30.032 30.162 -0.130 RESID 22 (S): HA 4.418 4.418 4.291 0.127 RESID 22 (S): CA 59.979 59.979 60.656 -0.677 RESID 22 (S): CB 62.892 62.892 63.241 -0.349 RESID 23 (S): HA 4.672 4.672 4.647 0.025 RESID 23 (S): C 175.707 175.707 174.830 0.877 RESID 23 (S): CA 58.279 58.279 58.663 -0.384 RESID 23 (S): CB 65.694 65.694 66.268 -0.574 RESID 24 (G): N 112.205 112.205 111.076 1.129 RESID 24 (G): C 173.424 173.424 173.524 -0.100 RESID 24 (G): CA 46.317 46.317 44.947 1.370 RESID 24 (G): H 8.170 8.170 8.317 -0.147 RESID 25 (R): N 119.359 119.359 121.126 -1.767 RESID 25 (R): HA 4.514 4.514 4.579 -0.065 RESID 25 (R): C 176.089 176.089 175.937 0.152 RESID 25 (R): CA 56.111 56.111 54.602 1.509 RESID 25 (R): CB 32.780 32.780 30.756 2.023 RESID 25 (R): H 7.695 7.695 7.942 -0.247 RESID 26 (V): N 124.995 124.995 125.692 -0.697 RESID 26 (V): HA 4.750 4.750 4.191 0.559 RESID 26 (V): C 175.248 175.248 175.523 -0.275 RESID 26 (V): CA 62.247 62.247 62.605 -0.358 RESID 26 (V): CB 33.016 33.016 31.821 1.195 RESID 26 (V): H 8.570 8.570 8.678 -0.108 RESID 27 (Y): N 121.587 121.587 120.566 1.021 RESID 27 (Y): HA 4.931 4.931 4.611 0.320 RESID 27 (Y): C 170.738 170.738 172.422 -1.684 RESID 27 (Y): CA 55.484 55.484 55.761 -0.277 RESID 27 (Y): CB 39.898 39.898 39.590 0.308 RESID 27 (Y): H 8.756 8.756 8.551 0.205 RESID 28 (Y): N 117.065 117.065 118.093 -1.028 RESID 28 (Y): HA 5.279 5.279 5.108 0.171 RESID 28 (Y): C 174.276 174.276 175.069 -0.793 RESID 28 (Y): CA 57.193 57.193 57.138 0.055 RESID 28 (Y): CB 41.315 41.315 40.205 1.110 RESID 28 (Y): H 9.024 9.024 8.248 0.776 RESID 29 (F): N 124.816 124.816 121.706 3.110 RESID 29 (F): HA 5.625 5.625 5.147 0.478 RESID 29 (F): C 172.638 172.638 173.349 -0.711 RESID 29 (F): CA 55.977 55.977 55.869 0.108 RESID 29 (F): CB 44.449 44.449 43.078 1.371 RESID 29 (F): H 9.442 9.442 9.602 -0.160 RESID 30 (N): N 128.938 128.938 126.460 2.478 RESID 30 (N): HA 4.450 4.450 4.781 -0.331 RESID 30 (N): C 174.648 174.648 175.280 -0.632 RESID 30 (N): CA 50.619 50.619 51.189 -0.570 RESID 30 (N): CB 38.193 38.193 38.878 -0.685 RESID 30 (N): H 8.123 8.123 8.789 -0.666 RESID 31 (H): N 121.514 121.514 122.606 -1.092 RESID 31 (H): HA 4.110 4.110 4.311 -0.201 RESID 31 (H): C 176.224 176.224 176.044 0.180 RESID 31 (H): CA 57.889 57.889 57.617 0.272 RESID 31 (H): CB 30.487 30.487 29.508 0.979 RESID 31 (H): H 8.201 8.201 7.966 0.235 RESID 32 (I): N 121.479 121.479 120.532 0.947 RESID 32 (I): HA 3.852 3.852 3.831 0.021 RESID 32 (I): C 178.171 178.171 177.144 1.027 RESID 32 (I): CA 63.409 63.409 62.976 0.433 RESID 32 (I): CB 37.191 37.191 38.383 -1.192 RESID 32 (I): H 8.260 8.260 7.829 0.431 RESID 33 (T): N 107.936 107.936 112.219 -4.283 RESID 33 (T): HA 4.106 4.106 4.411 -0.305 RESID 33 (T): C 176.108 176.108 174.641 1.467 RESID 33 (T): CA 61.293 61.293 61.321 -0.028 RESID 33 (T): CB 70.098 70.098 69.862 0.236 RESID 33 (T): H 7.424 7.424 7.783 -0.359 RESID 34 (N): N 118.213 118.213 119.602 -1.389 RESID 34 (N): HA 4.131 4.131 4.525 -0.394 RESID 34 (N): C 173.368 173.368 173.608 -0.240 RESID 34 (N): CA 55.065 55.065 54.428 0.637 RESID 34 (N): CB 37.599 37.599 37.366 0.233 RESID 34 (N): H 8.088 8.088 7.878 0.210 RESID 35 (A): N 121.789 121.789 121.764 0.025 RESID 35 (A): HA 4.454 4.454 4.719 -0.265 RESID 35 (A): C 175.462 175.462 175.582 -0.120 RESID 35 (A): CA 52.112 52.112 50.945 1.167 RESID 35 (A): CB 20.897 20.897 21.277 -0.380 RESID 35 (A): H 7.142 7.142 7.415 -0.273 RESID 36 (S): N 112.101 112.101 118.060 -5.959 RESID 36 (S): HA 6.041 6.041 5.718 0.323 RESID 36 (S): C 174.028 174.028 173.415 0.613 RESID 36 (S): CA 56.962 56.962 57.303 -0.341 RESID 36 (S): CB 66.789 66.789 65.799 0.990 RESID 36 (S): H 8.290 8.290 8.556 -0.266 RESID 37 (Q): N 116.631 116.631 121.743 -5.112 RESID 37 (Q): HA 4.856 4.856 4.290 0.566 RESID 37 (Q): C 174.644 174.644 175.155 -0.511 RESID 37 (Q): CA 54.723 54.723 55.568 -0.845 RESID 37 (Q): CB 32.099 32.099 30.367 1.732 RESID 37 (Q): H 9.377 9.377 8.909 0.468 RESID 38 (W): N 120.543 120.543 118.120 2.423 RESID 38 (W): HA 5.025 5.025 4.613 0.412 RESID 38 (W): C 177.164 177.164 176.153 1.011 RESID 38 (W): CA 58.855 58.855 56.335 2.520 RESID 38 (W): CB 30.786 30.786 29.142 1.644 RESID 38 (W): H 8.631 8.631 7.427 1.204 RESID 39 (E): N 117.041 117.041 121.669 -4.628 RESID 39 (E): HA 4.416 4.416 4.325 0.091 RESID 39 (E): C 175.723 175.723 176.689 -0.966 RESID 39 (E): CA 55.965 55.965 57.009 -1.044 RESID 39 (E): CB 30.292 30.292 30.155 0.137 RESID 39 (E): H 8.129 8.129 7.912 0.217 RESID 40 (R): N 125.150 125.150 126.547 -1.397 RESID 40 (R): HA 2.647 2.647 3.983 -1.336 RESID 40 (R): C 174.617 174.617 175.045 -0.428 RESID 40 (R): CA 54.192 54.192 54.819 -0.627 RESID 40 (R): CB 30.062 30.062 29.430 0.632 RESID 40 (R): H 8.535 8.535 8.553 -0.018 RESID 41 (P): HA 3.926 3.926 4.125 -0.199 RESID 41 (P): C 175.438 175.438 175.570 -0.132 RESID 41 (P): CA 61.917 61.917 62.021 -0.104 RESID 41 (P): CB 31.366 31.366 31.331 0.035 RESID 42 (S): N 115.552 115.552 112.120 3.432 RESID 42 (S): HA 4.323 4.323 4.455 -0.132 RESID 42 (S): C 173.810 173.810 173.443 0.367 RESID 42 (S): CA 57.902 57.902 57.753 0.149 RESID 42 (S): CB 64.522 64.522 64.045 0.477 RESID 42 (S): H 8.196 8.196 8.181 0.015 N HA C CA CB H RESID 3 (E): -2.235 0.052 0.140 0.142 -0.236 0.490 RESID 4 (H): -3.301 -0.024 0.302 0.120 0.169 -0.428 RESID 5 (M): 2.762 -0.211 0.625 0.482 -0.060 -0.076 RESID 6 (A): -0.544 -0.117 0.894 0.048 1.421 -0.054 RESID 7 (D): -2.113 -0.198 -0.693 0.323 -0.243 0.244 RESID 8 (E): 0.251 0.167 -0.121 -0.230 1.219 0.207 RESID 9 (E): 3.276 0.191 0.421 -0.583 1.380 0.098 RESID 10 (K): 5.929 -0.049 0.492 0.693 -0.413 0.399 RESID 11 (L): 2.855 0.620 -1.549 -0.644 1.171 1.007 RESID 12 (P): ----- 0.201 ----- 0.173 -1.171 ----- RESID 13 (P): ----- 0.042 -1.021 0.644 0.287 ----- RESID 14 (G): 3.325 ----- -1.272 0.137 ----- 0.202 RESID 15 (W): -4.044 0.341 0.948 0.073 1.649 -0.087 RESID 16 (E): 1.009 0.263 -1.022 -0.179 0.906 1.033 RESID 17 (K): -0.710 -0.034 -0.601 -0.400 1.382 0.176 RESID 18 (R): 1.374 -0.259 -0.799 0.637 0.300 0.005 RESID 19 (M): -1.150 -0.031 1.851 0.153 -2.601 0.020 RESID 20 (S): 2.949 0.151 0.803 -0.581 -0.565 -0.082 RESID 21 (R): ----- 0.079 ----- 0.296 -0.130 ----- RESID 22 (S): ----- 0.127 ----- -0.677 -0.349 ----- RESID 23 (S): ----- 0.025 0.877 -0.384 -0.574 ----- RESID 24 (G): 1.129 ----- -0.100 1.370 ----- -0.147 RESID 25 (R): -1.767 -0.065 0.152 1.509 2.023 -0.247 RESID 26 (V): -0.697 0.559 -0.275 -0.358 1.195 -0.108 RESID 27 (Y): 1.021 0.320 -1.684 -0.277 0.308 0.205 RESID 28 (Y): -1.028 0.171 -0.793 0.055 1.110 0.776 RESID 29 (F): 3.110 0.478 -0.711 0.108 1.371 -0.160 RESID 30 (N): 2.478 -0.331 -0.632 -0.570 -0.685 -0.666 RESID 31 (H): -1.092 -0.201 0.180 0.272 0.979 0.235 RESID 32 (I): 0.947 0.021 1.027 0.433 -1.192 0.431 RESID 33 (T): -4.283 -0.305 1.467 -0.028 0.236 -0.359 RESID 34 (N): -1.389 -0.394 -0.240 0.637 0.233 0.210 RESID 35 (A): 0.025 -0.265 -0.120 1.167 -0.380 -0.273 RESID 36 (S): -5.959 0.323 0.613 -0.341 0.990 -0.266 RESID 37 (Q): -5.112 0.566 -0.511 -0.845 1.732 0.468 RESID 38 (W): 2.423 0.412 1.011 2.520 1.644 1.204 RESID 39 (E): -4.628 0.091 -0.966 -1.044 0.137 0.217 RESID 40 (R): -1.397 -1.336 -0.428 -0.627 0.632 -0.018 RESID 41 (P): ----- -0.199 -0.132 -0.104 0.035 ----- RESID 42 (S): 3.432 -0.132 0.367 0.149 0.477 0.015 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 34 Average Difference: 0.093 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 43 Average Difference: -0.053 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 38 Average Difference: 0.009 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.763 ppm Count: 41 Average Difference: -0.157 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 39 Average Difference: -0.382 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 34 Average Difference: -0.137 +/- 0.416 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 5.234 -0.878 RESID 2 (L): C 177.736 177.736 176.290 1.446 RESID 2 (L): CA 55.618 55.618 53.864 1.754 RESID 2 (L): CB 42.281 42.281 44.618 -2.337 RESID 3 (E): N 121.428 121.428 122.358 -0.930 RESID 3 (E): HA 4.242 4.242 4.541 -0.299 RESID 3 (E): C 176.304 176.304 175.090 1.214 RESID 3 (E): CA 57.140 57.140 56.080 1.060 RESID 3 (E): CB 29.773 29.773 30.366 -0.593 RESID 3 (E): H 8.891 8.891 8.520 0.371 RESID 4 (H): N 120.267 120.267 117.984 2.283 RESID 4 (H): HA 4.613 4.613 4.674 -0.061 RESID 4 (H): C 175.467 175.467 174.106 1.361 RESID 4 (H): CA 56.692 56.692 56.074 0.618 RESID 4 (H): CB 30.899 30.899 30.422 0.477 RESID 4 (H): H 8.286 8.286 8.510 -0.224 RESID 5 (M): N 122.179 122.179 118.630 3.549 RESID 5 (M): HA 4.472 4.472 4.630 -0.158 RESID 5 (M): C 175.831 175.831 174.976 0.855 RESID 5 (M): CA 55.348 55.348 54.453 0.895 RESID 5 (M): CB 32.911 32.911 32.074 0.837 RESID 5 (M): H 8.224 8.224 7.704 0.520 RESID 6 (A): N 125.265 125.265 127.452 -2.187 RESID 6 (A): HA 4.304 4.304 4.324 -0.020 RESID 6 (A): C 177.596 177.596 176.548 1.048 RESID 6 (A): CA 52.679 52.679 51.996 0.683 RESID 6 (A): CB 19.297 19.297 17.794 1.503 RESID 6 (A): H 8.372 8.372 8.455 -0.083 RESID 7 (D): N 119.846 119.846 120.045 -0.199 RESID 7 (D): HA 4.599 4.599 4.544 0.055 RESID 7 (D): C 176.400 176.400 178.137 -1.737 RESID 7 (D): CA 54.597 54.597 56.246 -1.649 RESID 7 (D): CB 41.252 41.252 41.705 -0.453 RESID 7 (D): H 8.382 8.382 7.934 0.448 RESID 8 (E): N 121.200 121.200 119.109 2.091 RESID 8 (E): HA 4.283 4.283 4.068 0.215 RESID 8 (E): C 176.564 176.564 177.541 -0.977 RESID 8 (E): CA 56.791 56.791 58.431 -1.640 RESID 8 (E): CB 30.359 30.359 28.922 1.438 RESID 8 (E): H 8.417 8.417 8.402 0.015 RESID 9 (E): N 121.984 121.984 118.913 3.071 RESID 9 (E): HA 4.255 4.255 4.300 -0.045 RESID 9 (E): C 176.217 176.217 177.001 -0.784 RESID 9 (E): CA 56.528 56.528 56.389 0.139 RESID 9 (E): CB 30.424 30.424 29.090 1.334 RESID 9 (E): H 8.425 8.425 8.230 0.195 RESID 10 (K): N 123.894 123.894 118.738 5.156 RESID 10 (K): HA 4.322 4.322 4.119 0.203 RESID 10 (K): C 176.274 176.274 176.432 -0.158 RESID 10 (K): CA 56.401 56.401 57.032 -0.631 RESID 10 (K): CB 32.607 32.607 32.313 0.294 RESID 10 (K): H 8.355 8.355 7.563 0.792 RESID 11 (L): N 125.448 125.448 120.642 4.806 RESID 11 (L): HA 4.708 4.708 4.065 0.643 RESID 11 (L): C 174.153 174.153 175.586 -1.433 RESID 11 (L): CA 52.660 52.660 53.761 -1.101 RESID 11 (L): CB 42.469 42.469 40.892 1.577 RESID 11 (L): H 8.631 8.631 7.747 0.884 RESID 12 (P): HA 4.889 4.889 4.680 0.209 RESID 12 (P): CA 61.545 61.545 61.273 0.272 RESID 12 (P): CB 29.837 29.837 30.900 -1.063 RESID 13 (P): HA 4.382 4.382 4.218 0.164 RESID 13 (P): C 177.066 177.066 178.005 -0.939 RESID 13 (P): CA 64.387 64.387 63.685 0.702 RESID 13 (P): CB 31.992 31.992 31.959 0.033 RESID 14 (G): N 111.904 111.904 108.314 3.590 RESID 14 (G): C 172.895 172.895 173.826 -0.931 RESID 14 (G): CA 44.983 44.983 45.207 -0.224 RESID 14 (G): H 8.792 8.792 8.534 0.258 RESID 15 (W): N 117.202 117.202 120.419 -3.217 RESID 15 (W): HA 5.325 5.325 4.757 0.568 RESID 15 (W): C 176.565 176.565 176.397 0.168 RESID 15 (W): CA 57.194 57.194 57.275 -0.081 RESID 15 (W): CB 32.583 32.583 30.272 2.311 RESID 15 (W): H 7.403 7.403 7.444 -0.041 RESID 16 (E): N 120.928 120.928 121.614 -0.686 RESID 16 (E): HA 4.879 4.879 4.654 0.225 RESID 16 (E): C 174.084 174.084 175.272 -1.188 RESID 16 (E): CA 54.808 54.808 54.957 -0.149 RESID 16 (E): CB 34.707 34.707 33.532 1.175 RESID 16 (E): H 9.855 9.855 8.417 1.438 RESID 17 (K): N 125.558 125.558 126.936 -1.378 RESID 17 (K): HA 4.457 4.457 4.674 -0.217 RESID 17 (K): C 175.463 175.463 176.009 -0.546 RESID 17 (K): CA 56.121 56.121 56.019 0.102 RESID 17 (K): CB 34.015 34.015 31.895 2.120 RESID 17 (K): H 8.981 8.981 8.807 0.174 RESID 18 (R): N 126.826 126.826 124.866 1.960 RESID 18 (R): HA 4.473 4.473 4.750 -0.277 RESID 18 (R): C 173.197 173.197 174.078 -0.881 RESID 18 (R): CA 54.534 54.534 53.941 0.594 RESID 18 (R): CB 34.633 34.633 34.092 0.541 RESID 18 (R): H 8.823 8.823 8.606 0.217 RESID 19 (M): N 117.434 117.434 118.399 -0.965 RESID 19 (M): HA 4.948 4.948 5.110 -0.162 RESID 19 (M): C 176.693 176.693 175.696 0.997 RESID 19 (M): CA 54.110 54.110 54.314 -0.204 RESID 19 (M): CB 34.442 34.442 36.642 -2.200 RESID 19 (M): H 8.257 8.257 8.386 -0.129 RESID 20 (S): N 121.115 121.115 118.978 2.137 RESID 20 (S): HA 4.788 4.788 4.433 0.355 RESID 20 (S): C 176.191 176.191 175.872 0.319 RESID 20 (S): CA 57.775 57.775 57.753 0.022 RESID 20 (S): CB 63.433 63.433 63.918 -0.485 RESID 20 (S): H 9.065 9.065 9.138 -0.073 RESID 21 (R): HA 4.199 4.199 4.168 0.031 RESID 21 (R): CA 58.504 58.504 58.522 -0.018 RESID 21 (R): CB 30.032 30.032 29.629 0.403 RESID 22 (S): HA 4.418 4.418 4.296 0.122 RESID 22 (S): CA 59.979 59.979 60.442 -0.463 RESID 22 (S): CB 62.892 62.892 63.137 -0.245 RESID 23 (S): HA 4.672 4.672 4.636 0.036 RESID 23 (S): C 175.707 175.707 174.257 1.450 RESID 23 (S): CA 58.279 58.279 58.346 -0.067 RESID 23 (S): CB 65.694 65.694 65.535 0.159 RESID 24 (G): N 112.205 112.205 111.897 0.308 RESID 24 (G): C 173.424 173.424 173.283 0.141 RESID 24 (G): CA 46.317 46.317 45.505 0.812 RESID 24 (G): H 8.170 8.170 8.051 0.119 RESID 25 (R): N 119.359 119.359 120.617 -1.258 RESID 25 (R): HA 4.514 4.514 4.733 -0.219 RESID 25 (R): C 176.089 176.089 175.317 0.772 RESID 25 (R): CA 56.111 56.111 53.912 2.199 RESID 25 (R): CB 32.780 32.780 32.755 0.025 RESID 25 (R): H 7.695 7.695 7.648 0.047 RESID 26 (V): N 124.995 124.995 126.890 -1.895 RESID 26 (V): HA 4.750 4.750 4.428 0.322 RESID 26 (V): C 175.248 175.248 176.299 -1.051 RESID 26 (V): CA 62.247 62.247 63.850 -1.603 RESID 26 (V): CB 33.016 33.016 31.861 1.155 RESID 26 (V): H 8.570 8.570 8.670 -0.100 RESID 27 (Y): N 121.587 121.587 122.685 -1.098 RESID 27 (Y): HA 4.931 4.931 4.704 0.227 RESID 27 (Y): C 170.738 170.738 173.233 -2.495 RESID 27 (Y): CA 55.484 55.484 56.049 -0.565 RESID 27 (Y): CB 39.898 39.898 40.476 -0.578 RESID 27 (Y): H 8.756 8.756 8.910 -0.154 RESID 28 (Y): N 117.065 117.065 117.349 -0.284 RESID 28 (Y): HA 5.279 5.279 5.233 0.046 RESID 28 (Y): C 174.276 174.276 174.762 -0.486 RESID 28 (Y): CA 57.193 57.193 56.063 1.129 RESID 28 (Y): CB 41.315 41.315 40.376 0.939 RESID 28 (Y): H 9.024 9.024 8.501 0.523 RESID 29 (F): N 124.816 124.816 123.067 1.749 RESID 29 (F): HA 5.625 5.625 4.925 0.700 RESID 29 (F): C 172.638 172.638 173.531 -0.893 RESID 29 (F): CA 55.977 55.977 55.817 0.160 RESID 29 (F): CB 44.449 44.449 42.369 2.080 RESID 29 (F): H 9.442 9.442 9.285 0.157 RESID 30 (N): N 128.938 128.938 127.123 1.815 RESID 30 (N): HA 4.450 4.450 4.372 0.078 RESID 30 (N): C 174.648 174.648 175.588 -0.940 RESID 30 (N): CA 50.619 50.619 50.822 -0.203 RESID 30 (N): CB 38.193 38.193 37.112 1.081 RESID 30 (N): H 8.123 8.123 8.743 -0.620 RESID 31 (H): N 121.514 121.514 121.799 -0.285 RESID 31 (H): HA 4.110 4.110 4.081 0.029 RESID 31 (H): C 176.224 176.224 175.930 0.294 RESID 31 (H): CA 57.889 57.889 57.367 0.522 RESID 31 (H): CB 30.487 30.487 29.035 1.452 RESID 31 (H): H 8.201 8.201 7.747 0.454 RESID 32 (I): N 121.479 121.479 120.060 1.419 RESID 32 (I): HA 3.852 3.852 3.852 -0.000 RESID 32 (I): C 178.171 178.171 177.067 1.104 RESID 32 (I): CA 63.409 63.409 62.893 0.516 RESID 32 (I): CB 37.191 37.191 38.157 -0.966 RESID 32 (I): H 8.260 8.260 7.551 0.709 RESID 33 (T): N 107.936 107.936 112.055 -4.119 RESID 33 (T): HA 4.106 4.106 4.259 -0.153 RESID 33 (T): C 176.108 176.108 174.789 1.319 RESID 33 (T): CA 61.293 61.293 61.360 -0.067 RESID 33 (T): CB 70.098 70.098 69.529 0.569 RESID 33 (T): H 7.424 7.424 7.258 0.166 RESID 34 (N): N 118.213 118.213 119.573 -1.360 RESID 34 (N): HA 4.131 4.131 4.536 -0.405 RESID 34 (N): C 173.368 173.368 173.389 -0.021 RESID 34 (N): CA 55.065 55.065 54.386 0.679 RESID 34 (N): CB 37.599 37.599 37.236 0.363 RESID 34 (N): H 8.088 8.088 7.962 0.126 RESID 35 (A): N 121.789 121.789 121.889 -0.100 RESID 35 (A): HA 4.454 4.454 4.749 -0.295 RESID 35 (A): C 175.462 175.462 175.695 -0.233 RESID 35 (A): CA 52.112 52.112 50.829 1.283 RESID 35 (A): CB 20.897 20.897 21.287 -0.390 RESID 35 (A): H 7.142 7.142 7.866 -0.724 RESID 36 (S): N 112.101 112.101 118.404 -6.303 RESID 36 (S): HA 6.041 6.041 5.635 0.406 RESID 36 (S): C 174.028 174.028 173.336 0.692 RESID 36 (S): CA 56.962 56.962 57.279 -0.317 RESID 36 (S): CB 66.789 66.789 66.253 0.536 RESID 36 (S): H 8.290 8.290 8.602 -0.312 RESID 37 (Q): N 116.631 116.631 119.769 -3.138 RESID 37 (Q): HA 4.856 4.856 4.412 0.444 RESID 37 (Q): C 174.644 174.644 174.711 -0.067 RESID 37 (Q): CA 54.723 54.723 55.380 -0.657 RESID 37 (Q): CB 32.099 32.099 29.939 2.160 RESID 37 (Q): H 9.377 9.377 9.256 0.121 RESID 38 (W): N 120.543 120.543 117.827 2.716 RESID 38 (W): HA 5.025 5.025 4.601 0.424 RESID 38 (W): C 177.164 177.164 175.778 1.386 RESID 38 (W): CA 58.855 58.855 56.061 2.794 RESID 38 (W): CB 30.786 30.786 29.584 1.202 RESID 38 (W): H 8.631 8.631 7.723 0.908 RESID 39 (E): N 117.041 117.041 121.315 -4.274 RESID 39 (E): HA 4.416 4.416 4.453 -0.037 RESID 39 (E): C 175.723 175.723 176.484 -0.761 RESID 39 (E): CA 55.965 55.965 56.166 -0.201 RESID 39 (E): CB 30.292 30.292 29.972 0.320 RESID 39 (E): H 8.129 8.129 7.804 0.325 RESID 40 (R): N 125.150 125.150 128.530 -3.380 RESID 40 (R): HA 2.647 2.647 3.719 -1.072 RESID 40 (R): C 174.617 174.617 174.601 0.016 RESID 40 (R): CA 54.192 54.192 54.501 -0.309 RESID 40 (R): CB 30.062 30.062 29.740 0.322 RESID 40 (R): H 8.535 8.535 8.519 0.016 RESID 41 (P): HA 3.926 3.926 4.206 -0.280 RESID 41 (P): C 175.438 175.438 175.918 -0.480 RESID 41 (P): CA 61.917 61.917 62.158 -0.241 RESID 41 (P): CB 31.366 31.366 31.575 -0.209 RESID 42 (S): N 115.552 115.552 111.556 3.996 RESID 42 (S): HA 4.323 4.323 4.450 -0.127 RESID 42 (S): C 173.810 173.810 173.716 0.094 RESID 42 (S): CA 57.902 57.902 57.600 0.302 RESID 42 (S): CB 64.522 64.522 64.014 0.508 RESID 42 (S): H 8.196 8.196 8.064 0.132 N HA C CA CB H RESID 3 (E): -0.930 -0.299 1.214 1.060 -0.593 0.371 RESID 4 (H): 2.283 -0.061 1.361 0.618 0.477 -0.224 RESID 5 (M): 3.549 -0.158 0.855 0.895 0.837 0.520 RESID 6 (A): -2.187 -0.020 1.048 0.683 1.503 -0.083 RESID 7 (D): -0.199 0.055 -1.737 -1.649 -0.453 0.448 RESID 8 (E): 2.091 0.215 -0.977 -1.640 1.438 0.015 RESID 9 (E): 3.071 -0.045 -0.784 0.139 1.334 0.195 RESID 10 (K): 5.156 0.203 -0.158 -0.631 0.294 0.792 RESID 11 (L): 4.806 0.643 -1.433 -1.101 1.577 0.884 RESID 12 (P): ----- 0.209 ----- 0.272 -1.063 ----- RESID 13 (P): ----- 0.164 -0.939 0.702 0.033 ----- RESID 14 (G): 3.590 ----- -0.931 -0.224 ----- 0.258 RESID 15 (W): -3.217 0.568 0.168 -0.081 2.311 -0.041 RESID 16 (E): -0.686 0.225 -1.188 -0.149 1.175 1.438 RESID 17 (K): -1.378 -0.217 -0.546 0.102 2.120 0.174 RESID 18 (R): 1.960 -0.277 -0.881 0.594 0.541 0.217 RESID 19 (M): -0.965 -0.162 0.997 -0.204 -2.200 -0.129 RESID 20 (S): 2.137 0.355 0.319 0.022 -0.485 -0.073 RESID 21 (R): ----- 0.031 ----- -0.018 0.403 ----- RESID 22 (S): ----- 0.122 ----- -0.463 -0.245 ----- RESID 23 (S): ----- 0.036 1.450 -0.067 0.159 ----- RESID 24 (G): 0.308 ----- 0.141 0.812 ----- 0.119 RESID 25 (R): -1.258 -0.219 0.772 2.199 0.025 0.047 RESID 26 (V): -1.895 0.322 -1.051 -1.603 1.155 -0.100 RESID 27 (Y): -1.098 0.227 -2.495 -0.565 -0.578 -0.154 RESID 28 (Y): -0.284 0.046 -0.486 1.129 0.939 0.523 RESID 29 (F): 1.749 0.700 -0.893 0.160 2.080 0.157 RESID 30 (N): 1.815 0.078 -0.940 -0.203 1.081 -0.620 RESID 31 (H): -0.285 0.029 0.294 0.522 1.452 0.454 RESID 32 (I): 1.419 -0.000 1.104 0.516 -0.966 0.709 RESID 33 (T): -4.119 -0.153 1.319 -0.067 0.569 0.166 RESID 34 (N): -1.360 -0.405 -0.021 0.679 0.363 0.126 RESID 35 (A): -0.100 -0.295 -0.233 1.283 -0.390 -0.724 RESID 36 (S): -6.303 0.406 0.692 -0.317 0.536 -0.312 RESID 37 (Q): -3.138 0.444 -0.067 -0.657 2.160 0.121 RESID 38 (W): 2.716 0.424 1.386 2.794 1.202 0.908 RESID 39 (E): -4.274 -0.037 -0.761 -0.201 0.320 0.325 RESID 40 (R): -3.380 -1.072 0.016 -0.309 0.322 0.016 RESID 41 (P): ----- -0.280 -0.480 -0.241 -0.209 ----- RESID 42 (S): 3.996 -0.127 0.094 0.302 0.508 0.132 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 34 Average Difference: -0.106 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 43 Average Difference: -0.053 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 38 Average Difference: 0.061 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 41 Average Difference: -0.167 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 39 Average Difference: -0.446 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 34 Average Difference: -0.196 +/- 0.430 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.021 0.335 RESID 2 (L): C 177.736 177.736 177.004 0.732 RESID 2 (L): CA 55.618 55.618 55.703 -0.085 RESID 2 (L): CB 42.281 42.281 40.946 1.335 RESID 3 (E): N 121.428 121.428 120.133 1.295 RESID 3 (E): HA 4.242 4.242 3.956 0.286 RESID 3 (E): C 176.304 176.304 177.497 -1.193 RESID 3 (E): CA 57.140 57.140 58.711 -1.571 RESID 3 (E): CB 29.773 29.773 29.214 0.559 RESID 3 (E): H 8.891 8.891 8.838 0.053 RESID 4 (H): N 120.267 120.267 114.681 5.586 RESID 4 (H): HA 4.613 4.613 4.411 0.202 RESID 4 (H): C 175.467 175.467 174.897 0.570 RESID 4 (H): CA 56.692 56.692 56.906 -0.214 RESID 4 (H): CB 30.899 30.899 29.783 1.116 RESID 4 (H): H 8.286 8.286 8.107 0.179 RESID 5 (M): N 122.179 122.179 119.702 2.477 RESID 5 (M): HA 4.472 4.472 4.726 -0.254 RESID 5 (M): C 175.831 175.831 174.949 0.882 RESID 5 (M): CA 55.348 55.348 53.144 2.204 RESID 5 (M): CB 32.911 32.911 30.863 2.048 RESID 5 (M): H 8.224 8.224 8.023 0.201 RESID 6 (A): N 125.265 125.265 127.325 -2.060 RESID 6 (A): HA 4.304 4.304 4.377 -0.073 RESID 6 (A): C 177.596 177.596 176.485 1.111 RESID 6 (A): CA 52.679 52.679 52.176 0.503 RESID 6 (A): CB 19.297 19.297 18.459 0.838 RESID 6 (A): H 8.372 8.372 8.828 -0.456 RESID 7 (D): N 119.846 119.846 123.003 -3.157 RESID 7 (D): HA 4.599 4.599 4.768 -0.169 RESID 7 (D): C 176.400 176.400 176.418 -0.018 RESID 7 (D): CA 54.597 54.597 54.931 -0.334 RESID 7 (D): CB 41.252 41.252 41.670 -0.418 RESID 7 (D): H 8.382 8.382 8.105 0.277 RESID 8 (E): N 121.200 121.200 118.300 2.900 RESID 8 (E): HA 4.283 4.283 4.482 -0.199 RESID 8 (E): C 176.564 176.564 175.996 0.568 RESID 8 (E): CA 56.791 56.791 56.730 0.061 RESID 8 (E): CB 30.359 30.359 30.099 0.259 RESID 8 (E): H 8.417 8.417 8.270 0.147 RESID 9 (E): N 121.984 121.984 119.876 2.108 RESID 9 (E): HA 4.255 4.255 4.464 -0.209 RESID 9 (E): C 176.217 176.217 175.707 0.510 RESID 9 (E): CA 56.528 56.528 56.417 0.111 RESID 9 (E): CB 30.424 30.424 29.465 0.959 RESID 9 (E): H 8.425 8.425 8.299 0.126 RESID 10 (K): N 123.894 123.894 118.591 5.303 RESID 10 (K): HA 4.322 4.322 4.357 -0.035 RESID 10 (K): C 176.274 176.274 175.988 0.286 RESID 10 (K): CA 56.401 56.401 56.084 0.317 RESID 10 (K): CB 32.607 32.607 32.834 -0.227 RESID 10 (K): H 8.355 8.355 8.169 0.186 RESID 11 (L): N 125.448 125.448 122.892 2.556 RESID 11 (L): HA 4.708 4.708 4.078 0.630 RESID 11 (L): C 174.153 174.153 175.734 -1.581 RESID 11 (L): CA 52.660 52.660 53.962 -1.302 RESID 11 (L): CB 42.469 42.469 41.324 1.145 RESID 11 (L): H 8.631 8.631 7.797 0.834 RESID 12 (P): HA 4.889 4.889 4.633 0.256 RESID 12 (P): CA 61.545 61.545 61.360 0.185 RESID 12 (P): CB 29.837 29.837 31.067 -1.230 RESID 13 (P): HA 4.382 4.382 4.341 0.041 RESID 13 (P): C 177.066 177.066 178.198 -1.132 RESID 13 (P): CA 64.387 64.387 64.045 0.342 RESID 13 (P): CB 31.992 31.992 31.869 0.123 RESID 14 (G): N 111.904 111.904 109.785 2.119 RESID 14 (G): C 172.895 172.895 174.103 -1.208 RESID 14 (G): CA 44.983 44.983 44.640 0.343 RESID 14 (G): H 8.792 8.792 8.501 0.291 RESID 15 (W): N 117.202 117.202 120.632 -3.430 RESID 15 (W): HA 5.325 5.325 4.822 0.503 RESID 15 (W): C 176.565 176.565 176.061 0.504 RESID 15 (W): CA 57.194 57.194 57.579 -0.385 RESID 15 (W): CB 32.583 32.583 30.538 2.045 RESID 15 (W): H 7.403 7.403 7.780 -0.377 RESID 16 (E): N 120.928 120.928 118.721 2.207 RESID 16 (E): HA 4.879 4.879 4.671 0.208 RESID 16 (E): C 174.084 174.084 174.531 -0.447 RESID 16 (E): CA 54.808 54.808 55.467 -0.659 RESID 16 (E): CB 34.707 34.707 34.341 0.366 RESID 16 (E): H 9.855 9.855 8.649 1.206 RESID 17 (K): N 125.558 125.558 126.297 -0.739 RESID 17 (K): HA 4.457 4.457 4.885 -0.428 RESID 17 (K): C 175.463 175.463 175.678 -0.215 RESID 17 (K): CA 56.121 56.121 55.284 0.837 RESID 17 (K): CB 34.015 34.015 32.526 1.489 RESID 17 (K): H 8.981 8.981 8.960 0.021 RESID 18 (R): N 126.826 126.826 125.416 1.410 RESID 18 (R): HA 4.473 4.473 4.625 -0.152 RESID 18 (R): C 173.197 173.197 173.747 -0.550 RESID 18 (R): CA 54.534 54.534 54.148 0.386 RESID 18 (R): CB 34.633 34.633 33.673 0.960 RESID 18 (R): H 8.823 8.823 8.358 0.465 RESID 19 (M): N 117.434 117.434 119.411 -1.977 RESID 19 (M): HA 4.948 4.948 5.136 -0.188 RESID 19 (M): C 176.693 176.693 175.235 1.458 RESID 19 (M): CA 54.110 54.110 54.203 -0.093 RESID 19 (M): CB 34.442 34.442 36.572 -2.131 RESID 19 (M): H 8.257 8.257 8.432 -0.175 RESID 20 (S): N 121.115 121.115 121.227 -0.112 RESID 20 (S): HA 4.788 4.788 4.448 0.340 RESID 20 (S): C 176.191 176.191 175.449 0.742 RESID 20 (S): CA 57.775 57.775 58.422 -0.647 RESID 20 (S): CB 63.433 63.433 63.533 -0.100 RESID 20 (S): H 9.065 9.065 9.255 -0.190 RESID 21 (R): HA 4.199 4.199 4.128 0.071 RESID 21 (R): CA 58.504 58.504 58.031 0.473 RESID 21 (R): CB 30.032 30.032 29.515 0.517 RESID 22 (S): HA 4.418 4.418 4.298 0.120 RESID 22 (S): CA 59.979 59.979 60.704 -0.725 RESID 22 (S): CB 62.892 62.892 63.580 -0.688 RESID 23 (S): HA 4.672 4.672 4.572 0.099 RESID 23 (S): C 175.707 175.707 174.096 1.611 RESID 23 (S): CA 58.279 58.279 58.546 -0.267 RESID 23 (S): CB 65.694 65.694 65.303 0.391 RESID 24 (G): N 112.205 112.205 111.014 1.191 RESID 24 (G): C 173.424 173.424 173.310 0.114 RESID 24 (G): CA 46.317 46.317 45.009 1.308 RESID 24 (G): H 8.170 8.170 8.261 -0.091 RESID 25 (R): N 119.359 119.359 120.641 -1.282 RESID 25 (R): HA 4.514 4.514 4.712 -0.198 RESID 25 (R): C 176.089 176.089 175.721 0.368 RESID 25 (R): CA 56.111 56.111 53.925 2.186 RESID 25 (R): CB 32.780 32.780 31.488 1.292 RESID 25 (R): H 7.695 7.695 7.653 0.042 RESID 26 (V): N 124.995 124.995 127.399 -2.404 RESID 26 (V): HA 4.750 4.750 4.412 0.338 RESID 26 (V): C 175.248 175.248 176.315 -1.067 RESID 26 (V): CA 62.247 62.247 64.239 -1.992 RESID 26 (V): CB 33.016 33.016 31.953 1.062 RESID 26 (V): H 8.570 8.570 8.756 -0.186 RESID 27 (Y): N 121.587 121.587 123.632 -2.045 RESID 27 (Y): HA 4.931 4.931 4.854 0.077 RESID 27 (Y): C 170.738 170.738 173.292 -2.554 RESID 27 (Y): CA 55.484 55.484 55.850 -0.366 RESID 27 (Y): CB 39.898 39.898 40.517 -0.620 RESID 27 (Y): H 8.756 8.756 9.017 -0.261 RESID 28 (Y): N 117.065 117.065 117.013 0.052 RESID 28 (Y): HA 5.279 5.279 5.251 0.028 RESID 28 (Y): C 174.276 174.276 174.515 -0.239 RESID 28 (Y): CA 57.193 57.193 56.198 0.995 RESID 28 (Y): CB 41.315 41.315 41.354 -0.039 RESID 28 (Y): H 9.024 9.024 8.437 0.587 RESID 29 (F): N 124.816 124.816 122.683 2.133 RESID 29 (F): HA 5.625 5.625 4.947 0.678 RESID 29 (F): C 172.638 172.638 173.199 -0.561 RESID 29 (F): CA 55.977 55.977 55.714 0.263 RESID 29 (F): CB 44.449 44.449 42.747 1.702 RESID 29 (F): H 9.442 9.442 9.590 -0.148 RESID 30 (N): N 128.938 128.938 126.868 2.070 RESID 30 (N): HA 4.450 4.450 4.452 -0.002 RESID 30 (N): C 174.648 174.648 175.264 -0.616 RESID 30 (N): CA 50.619 50.619 51.052 -0.433 RESID 30 (N): CB 38.193 38.193 37.924 0.269 RESID 30 (N): H 8.123 8.123 8.701 -0.578 RESID 31 (H): N 121.514 121.514 122.209 -0.695 RESID 31 (H): HA 4.110 4.110 4.321 -0.211 RESID 31 (H): C 176.224 176.224 175.965 0.259 RESID 31 (H): CA 57.889 57.889 57.397 0.492 RESID 31 (H): CB 30.487 30.487 29.414 1.073 RESID 31 (H): H 8.201 8.201 8.106 0.095 RESID 32 (I): N 121.479 121.479 120.346 1.133 RESID 32 (I): HA 3.852 3.852 3.875 -0.023 RESID 32 (I): C 178.171 178.171 176.940 1.231 RESID 32 (I): CA 63.409 63.409 62.824 0.585 RESID 32 (I): CB 37.191 37.191 38.301 -1.110 RESID 32 (I): H 8.260 8.260 7.750 0.510 RESID 33 (T): N 107.936 107.936 111.408 -3.472 RESID 33 (T): HA 4.106 4.106 4.394 -0.288 RESID 33 (T): C 176.108 176.108 174.510 1.598 RESID 33 (T): CA 61.293 61.293 60.924 0.369 RESID 33 (T): CB 70.098 70.098 69.748 0.350 RESID 33 (T): H 7.424 7.424 7.585 -0.161 RESID 34 (N): N 118.213 118.213 119.612 -1.399 RESID 34 (N): HA 4.131 4.131 4.577 -0.446 RESID 34 (N): C 173.368 173.368 173.491 -0.123 RESID 34 (N): CA 55.065 55.065 54.380 0.685 RESID 34 (N): CB 37.599 37.599 37.664 -0.065 RESID 34 (N): H 8.088 8.088 7.977 0.111 RESID 35 (A): N 121.789 121.789 122.191 -0.402 RESID 35 (A): HA 4.454 4.454 4.649 -0.195 RESID 35 (A): C 175.462 175.462 175.747 -0.285 RESID 35 (A): CA 52.112 52.112 51.016 1.096 RESID 35 (A): CB 20.897 20.897 20.914 -0.017 RESID 35 (A): H 7.142 7.142 7.465 -0.323 RESID 36 (S): N 112.101 112.101 118.817 -6.716 RESID 36 (S): HA 6.041 6.041 5.503 0.538 RESID 36 (S): C 174.028 174.028 173.331 0.697 RESID 36 (S): CA 56.962 56.962 57.292 -0.330 RESID 36 (S): CB 66.789 66.789 65.686 1.103 RESID 36 (S): H 8.290 8.290 8.580 -0.290 RESID 37 (Q): N 116.631 116.631 121.203 -4.572 RESID 37 (Q): HA 4.856 4.856 4.425 0.431 RESID 37 (Q): C 174.644 174.644 174.964 -0.320 RESID 37 (Q): CA 54.723 54.723 55.150 -0.427 RESID 37 (Q): CB 32.099 32.099 30.365 1.734 RESID 37 (Q): H 9.377 9.377 9.124 0.253 RESID 38 (W): N 120.543 120.543 117.878 2.665 RESID 38 (W): HA 5.025 5.025 4.727 0.298 RESID 38 (W): C 177.164 177.164 175.970 1.194 RESID 38 (W): CA 58.855 58.855 56.176 2.679 RESID 38 (W): CB 30.786 30.786 29.582 1.204 RESID 38 (W): H 8.631 8.631 7.550 1.081 RESID 39 (E): N 117.041 117.041 121.419 -4.378 RESID 39 (E): HA 4.416 4.416 4.368 0.048 RESID 39 (E): C 175.723 175.723 176.489 -0.766 RESID 39 (E): CA 55.965 55.965 56.360 -0.395 RESID 39 (E): CB 30.292 30.292 30.153 0.139 RESID 39 (E): H 8.129 8.129 7.876 0.253 RESID 40 (R): N 125.150 125.150 127.814 -2.664 RESID 40 (R): HA 2.647 2.647 3.744 -1.097 RESID 40 (R): C 174.617 174.617 175.000 -0.383 RESID 40 (R): CA 54.192 54.192 54.628 -0.436 RESID 40 (R): CB 30.062 30.062 29.999 0.063 RESID 40 (R): H 8.535 8.535 8.568 -0.033 RESID 41 (P): HA 3.926 3.926 4.159 -0.233 RESID 41 (P): C 175.438 175.438 175.784 -0.346 RESID 41 (P): CA 61.917 61.917 62.039 -0.122 RESID 41 (P): CB 31.366 31.366 31.384 -0.018 RESID 42 (S): N 115.552 115.552 113.618 1.934 RESID 42 (S): HA 4.323 4.323 4.546 -0.223 RESID 42 (S): C 173.810 173.810 173.989 -0.179 RESID 42 (S): CA 57.902 57.902 58.492 -0.590 RESID 42 (S): CB 64.522 64.522 64.017 0.505 RESID 42 (S): H 8.196 8.196 8.347 -0.151 N HA C CA CB H RESID 3 (E): 1.295 0.286 -1.193 -1.571 0.559 0.053 RESID 4 (H): 5.586 0.202 0.570 -0.214 1.116 0.179 RESID 5 (M): 2.477 -0.254 0.882 2.204 2.048 0.201 RESID 6 (A): -2.060 -0.073 1.111 0.503 0.838 -0.456 RESID 7 (D): -3.157 -0.169 -0.018 -0.334 -0.418 0.277 RESID 8 (E): 2.900 -0.199 0.568 0.061 0.259 0.147 RESID 9 (E): 2.108 -0.209 0.510 0.111 0.959 0.126 RESID 10 (K): 5.303 -0.035 0.286 0.317 -0.227 0.186 RESID 11 (L): 2.556 0.630 -1.581 -1.302 1.145 0.834 RESID 12 (P): ----- 0.256 ----- 0.185 -1.230 ----- RESID 13 (P): ----- 0.041 -1.132 0.342 0.123 ----- RESID 14 (G): 2.119 ----- -1.208 0.343 ----- 0.291 RESID 15 (W): -3.430 0.503 0.504 -0.385 2.045 -0.377 RESID 16 (E): 2.207 0.208 -0.447 -0.659 0.366 1.206 RESID 17 (K): -0.739 -0.428 -0.215 0.837 1.489 0.021 RESID 18 (R): 1.410 -0.152 -0.550 0.386 0.960 0.465 RESID 19 (M): -1.977 -0.188 1.458 -0.093 -2.131 -0.175 RESID 20 (S): -0.112 0.340 0.742 -0.647 -0.100 -0.190 RESID 21 (R): ----- 0.071 ----- 0.473 0.517 ----- RESID 22 (S): ----- 0.120 ----- -0.725 -0.688 ----- RESID 23 (S): ----- 0.099 1.611 -0.267 0.391 ----- RESID 24 (G): 1.191 ----- 0.114 1.308 ----- -0.091 RESID 25 (R): -1.282 -0.198 0.368 2.186 1.292 0.042 RESID 26 (V): -2.404 0.338 -1.067 -1.992 1.062 -0.186 RESID 27 (Y): -2.045 0.077 -2.554 -0.366 -0.620 -0.261 RESID 28 (Y): 0.052 0.028 -0.239 0.995 -0.039 0.587 RESID 29 (F): 2.133 0.678 -0.561 0.263 1.702 -0.148 RESID 30 (N): 2.070 -0.002 -0.616 -0.433 0.269 -0.578 RESID 31 (H): -0.695 -0.211 0.259 0.492 1.073 0.095 RESID 32 (I): 1.133 -0.023 1.231 0.585 -1.110 0.510 RESID 33 (T): -3.472 -0.288 1.598 0.369 0.350 -0.161 RESID 34 (N): -1.399 -0.446 -0.123 0.685 -0.065 0.111 RESID 35 (A): -0.402 -0.195 -0.285 1.096 -0.017 -0.323 RESID 36 (S): -6.716 0.538 0.697 -0.330 1.103 -0.290 RESID 37 (Q): -4.572 0.431 -0.320 -0.427 1.734 0.253 RESID 38 (W): 2.665 0.298 1.194 2.679 1.204 1.081 RESID 39 (E): -4.378 0.048 -0.766 -0.395 0.139 0.253 RESID 40 (R): -2.664 -1.097 -0.383 -0.436 0.063 -0.033 RESID 41 (P): ----- -0.233 -0.346 -0.122 -0.018 ----- RESID 42 (S): 1.934 -0.223 -0.179 -0.590 0.505 -0.151 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 34 Average Difference: 0.070 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 43 Average Difference: -0.049 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 38 Average Difference: -0.017 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 41 Average Difference: -0.123 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 39 Average Difference: -0.461 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 34 Average Difference: -0.103 +/- 0.403 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 5.278 -0.922 RESID 2 (L): C 177.736 177.736 175.576 2.160 RESID 2 (L): CA 55.618 55.618 53.735 1.883 RESID 2 (L): CB 42.281 42.281 43.449 -1.168 RESID 3 (E): N 121.428 121.428 118.884 2.544 RESID 3 (E): HA 4.242 4.242 4.599 -0.357 RESID 3 (E): C 176.304 176.304 174.942 1.362 RESID 3 (E): CA 57.140 57.140 55.497 1.643 RESID 3 (E): CB 29.773 29.773 32.654 -2.881 RESID 3 (E): H 8.891 8.891 8.852 0.039 RESID 4 (H): N 120.267 120.267 117.202 3.065 RESID 4 (H): HA 4.613 4.613 4.711 -0.098 RESID 4 (H): C 175.467 175.467 174.650 0.817 RESID 4 (H): CA 56.692 56.692 55.790 0.902 RESID 4 (H): CB 30.899 30.899 31.053 -0.154 RESID 4 (H): H 8.286 8.286 8.411 -0.125 RESID 5 (M): N 122.179 122.179 121.433 0.746 RESID 5 (M): HA 4.472 4.472 4.514 -0.042 RESID 5 (M): C 175.831 175.831 176.214 -0.383 RESID 5 (M): CA 55.348 55.348 54.761 0.587 RESID 5 (M): CB 32.911 32.911 31.123 1.788 RESID 5 (M): H 8.224 8.224 7.948 0.276 RESID 6 (A): N 125.265 125.265 129.399 -4.134 RESID 6 (A): HA 4.304 4.304 4.417 -0.113 RESID 6 (A): C 177.596 177.596 176.362 1.234 RESID 6 (A): CA 52.679 52.679 52.160 0.519 RESID 6 (A): CB 19.297 19.297 18.430 0.867 RESID 6 (A): H 8.372 8.372 8.652 -0.280 RESID 7 (D): N 119.846 119.846 124.214 -4.368 RESID 7 (D): HA 4.599 4.599 4.634 -0.035 RESID 7 (D): C 176.400 176.400 177.064 -0.664 RESID 7 (D): CA 54.597 54.597 55.209 -0.612 RESID 7 (D): CB 41.252 41.252 42.058 -0.806 RESID 7 (D): H 8.382 8.382 8.500 -0.118 RESID 8 (E): N 121.200 121.200 120.625 0.575 RESID 8 (E): HA 4.283 4.283 4.217 0.066 RESID 8 (E): C 176.564 176.564 177.178 -0.614 RESID 8 (E): CA 56.791 56.791 57.316 -0.525 RESID 8 (E): CB 30.359 30.359 29.233 1.126 RESID 8 (E): H 8.417 8.417 8.772 -0.355 RESID 9 (E): N 121.984 121.984 119.943 2.041 RESID 9 (E): HA 4.255 4.255 4.317 -0.062 RESID 9 (E): C 176.217 176.217 176.188 0.029 RESID 9 (E): CA 56.528 56.528 56.953 -0.424 RESID 9 (E): CB 30.424 30.424 28.838 1.585 RESID 9 (E): H 8.425 8.425 8.372 0.053 RESID 10 (K): N 123.894 123.894 121.856 2.038 RESID 10 (K): HA 4.322 4.322 4.463 -0.141 RESID 10 (K): C 176.274 176.274 176.374 -0.100 RESID 10 (K): CA 56.401 56.401 55.633 0.768 RESID 10 (K): CB 32.607 32.607 33.227 -0.620 RESID 10 (K): H 8.355 8.355 7.956 0.399 RESID 11 (L): N 125.448 125.448 122.188 3.260 RESID 11 (L): HA 4.708 4.708 4.008 0.700 RESID 11 (L): C 174.153 174.153 175.861 -1.708 RESID 11 (L): CA 52.660 52.660 54.419 -1.759 RESID 11 (L): CB 42.469 42.469 41.344 1.125 RESID 11 (L): H 8.631 8.631 7.906 0.725 RESID 12 (P): HA 4.889 4.889 4.691 0.198 RESID 12 (P): CA 61.545 61.545 61.263 0.282 RESID 12 (P): CB 29.837 29.837 31.120 -1.283 RESID 13 (P): HA 4.382 4.382 4.258 0.124 RESID 13 (P): C 177.066 177.066 177.836 -0.770 RESID 13 (P): CA 64.387 64.387 63.656 0.731 RESID 13 (P): CB 31.992 31.992 31.947 0.045 RESID 14 (G): N 111.904 111.904 109.405 2.499 RESID 14 (G): C 172.895 172.895 173.737 -0.842 RESID 14 (G): CA 44.983 44.983 44.830 0.153 RESID 14 (G): H 8.792 8.792 8.565 0.227 RESID 15 (W): N 117.202 117.202 120.401 -3.199 RESID 15 (W): HA 5.325 5.325 4.685 0.640 RESID 15 (W): C 176.565 176.565 174.842 1.723 RESID 15 (W): CA 57.194 57.194 56.790 0.404 RESID 15 (W): CB 32.583 32.583 30.536 2.047 RESID 15 (W): H 7.403 7.403 7.562 -0.159 RESID 16 (E): N 120.928 120.928 119.169 1.759 RESID 16 (E): HA 4.879 4.879 4.510 0.369 RESID 16 (E): C 174.084 174.084 174.994 -0.910 RESID 16 (E): CA 54.808 54.808 56.106 -1.298 RESID 16 (E): CB 34.707 34.707 33.348 1.359 RESID 16 (E): H 9.855 9.855 8.623 1.232 RESID 17 (K): N 125.558 125.558 126.779 -1.221 RESID 17 (K): HA 4.457 4.457 4.566 -0.109 RESID 17 (K): C 175.463 175.463 176.017 -0.554 RESID 17 (K): CA 56.121 56.121 56.425 -0.304 RESID 17 (K): CB 34.015 34.015 32.808 1.207 RESID 17 (K): H 8.981 8.981 8.786 0.195 RESID 18 (R): N 126.826 126.826 125.436 1.390 RESID 18 (R): HA 4.473 4.473 4.669 -0.196 RESID 18 (R): C 173.197 173.197 173.653 -0.456 RESID 18 (R): CA 54.534 54.534 54.004 0.530 RESID 18 (R): CB 34.633 34.633 34.122 0.511 RESID 18 (R): H 8.823 8.823 9.015 -0.192 RESID 19 (M): N 117.434 117.434 119.766 -2.332 RESID 19 (M): HA 4.948 4.948 5.290 -0.342 RESID 19 (M): C 176.693 176.693 175.048 1.645 RESID 19 (M): CA 54.110 54.110 54.381 -0.271 RESID 19 (M): CB 34.442 34.442 36.551 -2.109 RESID 19 (M): H 8.257 8.257 8.632 -0.375 RESID 20 (S): N 121.115 121.115 120.860 0.255 RESID 20 (S): HA 4.788 4.788 4.432 0.356 RESID 20 (S): C 176.191 176.191 175.258 0.933 RESID 20 (S): CA 57.775 57.775 59.324 -1.549 RESID 20 (S): CB 63.433 63.433 63.896 -0.463 RESID 20 (S): H 9.065 9.065 8.942 0.123 RESID 21 (R): HA 4.199 4.199 4.093 0.106 RESID 21 (R): CA 58.504 58.504 58.408 0.096 RESID 21 (R): CB 30.032 30.032 29.776 0.256 RESID 22 (S): HA 4.418 4.418 4.229 0.189 RESID 22 (S): CA 59.979 59.979 60.511 -0.532 RESID 22 (S): CB 62.892 62.892 63.058 -0.166 RESID 23 (S): HA 4.672 4.672 4.626 0.046 RESID 23 (S): C 175.707 175.707 174.156 1.551 RESID 23 (S): CA 58.279 58.279 58.183 0.096 RESID 23 (S): CB 65.694 65.694 65.612 0.082 RESID 24 (G): N 112.205 112.205 111.027 1.178 RESID 24 (G): C 173.424 173.424 173.972 -0.548 RESID 24 (G): CA 46.317 46.317 45.036 1.280 RESID 24 (G): H 8.170 8.170 8.355 -0.185 RESID 25 (R): N 119.359 119.359 120.525 -1.166 RESID 25 (R): HA 4.514 4.514 4.586 -0.072 RESID 25 (R): C 176.089 176.089 175.639 0.450 RESID 25 (R): CA 56.111 56.111 54.142 1.970 RESID 25 (R): CB 32.780 32.780 31.482 1.298 RESID 25 (R): H 7.695 7.695 7.601 0.094 RESID 26 (V): N 124.995 124.995 128.052 -3.057 RESID 26 (V): HA 4.750 4.750 4.319 0.431 RESID 26 (V): C 175.248 175.248 176.305 -1.057 RESID 26 (V): CA 62.247 62.247 64.055 -1.808 RESID 26 (V): CB 33.016 33.016 31.594 1.422 RESID 26 (V): H 8.570 8.570 8.747 -0.177 RESID 27 (Y): N 121.587 121.587 124.510 -2.923 RESID 27 (Y): HA 4.931 4.931 4.873 0.058 RESID 27 (Y): C 170.738 170.738 173.021 -2.283 RESID 27 (Y): CA 55.484 55.484 55.594 -0.110 RESID 27 (Y): CB 39.898 39.898 40.488 -0.590 RESID 27 (Y): H 8.756 8.756 9.112 -0.356 RESID 28 (Y): N 117.065 117.065 116.626 0.439 RESID 28 (Y): HA 5.279 5.279 5.235 0.044 RESID 28 (Y): C 174.276 174.276 174.477 -0.201 RESID 28 (Y): CA 57.193 57.193 55.804 1.389 RESID 28 (Y): CB 41.315 41.315 41.585 -0.270 RESID 28 (Y): H 9.024 9.024 8.551 0.473 RESID 29 (F): N 124.816 124.816 122.027 2.789 RESID 29 (F): HA 5.625 5.625 4.735 0.890 RESID 29 (F): C 172.638 172.638 173.055 -0.417 RESID 29 (F): CA 55.977 55.977 55.716 0.261 RESID 29 (F): CB 44.449 44.449 41.877 2.572 RESID 29 (F): H 9.442 9.442 8.979 0.463 RESID 30 (N): N 128.938 128.938 126.722 2.216 RESID 30 (N): HA 4.450 4.450 4.182 0.268 RESID 30 (N): C 174.648 174.648 175.291 -0.643 RESID 30 (N): CA 50.619 50.619 51.704 -1.085 RESID 30 (N): CB 38.193 38.193 38.059 0.134 RESID 30 (N): H 8.123 8.123 8.457 -0.334 RESID 31 (H): N 121.514 121.514 122.042 -0.528 RESID 31 (H): HA 4.110 4.110 4.303 -0.193 RESID 31 (H): C 176.224 176.224 175.773 0.451 RESID 31 (H): CA 57.889 57.889 57.398 0.491 RESID 31 (H): CB 30.487 30.487 29.347 1.140 RESID 31 (H): H 8.201 8.201 7.653 0.548 RESID 32 (I): N 121.479 121.479 120.280 1.199 RESID 32 (I): HA 3.852 3.852 3.971 -0.119 RESID 32 (I): C 178.171 178.171 177.091 1.080 RESID 32 (I): CA 63.409 63.409 62.720 0.689 RESID 32 (I): CB 37.191 37.191 38.671 -1.480 RESID 32 (I): H 8.260 8.260 8.016 0.244 RESID 33 (T): N 107.936 107.936 112.618 -4.682 RESID 33 (T): HA 4.106 4.106 4.437 -0.331 RESID 33 (T): C 176.108 176.108 174.187 1.921 RESID 33 (T): CA 61.293 61.293 61.373 -0.080 RESID 33 (T): CB 70.098 70.098 69.868 0.230 RESID 33 (T): H 7.424 7.424 8.390 -0.966 RESID 34 (N): N 118.213 118.213 119.595 -1.382 RESID 34 (N): HA 4.131 4.131 4.561 -0.430 RESID 34 (N): C 173.368 173.368 173.666 -0.298 RESID 34 (N): CA 55.065 55.065 54.408 0.657 RESID 34 (N): CB 37.599 37.599 37.028 0.571 RESID 34 (N): H 8.088 8.088 7.864 0.224 RESID 35 (A): N 121.789 121.789 121.998 -0.209 RESID 35 (A): HA 4.454 4.454 4.687 -0.233 RESID 35 (A): C 175.462 175.462 175.603 -0.141 RESID 35 (A): CA 52.112 52.112 51.138 0.974 RESID 35 (A): CB 20.897 20.897 21.170 -0.273 RESID 35 (A): H 7.142 7.142 7.550 -0.408 RESID 36 (S): N 112.101 112.101 119.229 -7.128 RESID 36 (S): HA 6.041 6.041 5.299 0.742 RESID 36 (S): C 174.028 174.028 173.498 0.530 RESID 36 (S): CA 56.962 56.962 57.474 -0.512 RESID 36 (S): CB 66.789 66.789 64.918 1.871 RESID 36 (S): H 8.290 8.290 8.666 -0.376 RESID 37 (Q): N 116.631 116.631 122.284 -5.653 RESID 37 (Q): HA 4.856 4.856 4.528 0.328 RESID 37 (Q): C 174.644 174.644 174.831 -0.187 RESID 37 (Q): CA 54.723 54.723 54.974 -0.251 RESID 37 (Q): CB 32.099 32.099 29.877 2.222 RESID 37 (Q): H 9.377 9.377 8.840 0.537 RESID 38 (W): N 120.543 120.543 119.612 0.931 RESID 38 (W): HA 5.025 5.025 4.896 0.129 RESID 38 (W): C 177.164 177.164 176.031 1.133 RESID 38 (W): CA 58.855 58.855 57.241 1.614 RESID 38 (W): CB 30.786 30.786 29.671 1.115 RESID 38 (W): H 8.631 8.631 7.714 0.917 RESID 39 (E): N 117.041 117.041 122.032 -4.991 RESID 39 (E): HA 4.416 4.416 4.362 0.054 RESID 39 (E): C 175.723 175.723 176.287 -0.564 RESID 39 (E): CA 55.965 55.965 55.741 0.224 RESID 39 (E): CB 30.292 30.292 29.154 1.139 RESID 39 (E): H 8.129 8.129 7.814 0.315 RESID 40 (R): N 125.150 125.150 126.460 -1.310 RESID 40 (R): HA 2.647 2.647 3.698 -1.051 RESID 40 (R): C 174.617 174.617 175.204 -0.587 RESID 40 (R): CA 54.192 54.192 55.323 -1.131 RESID 40 (R): CB 30.062 30.062 29.246 0.816 RESID 40 (R): H 8.535 8.535 8.289 0.246 RESID 41 (P): HA 3.926 3.926 4.110 -0.184 RESID 41 (P): C 175.438 175.438 175.636 -0.198 RESID 41 (P): CA 61.917 61.917 62.163 -0.245 RESID 41 (P): CB 31.366 31.366 31.569 -0.203 RESID 42 (S): N 115.552 115.552 112.202 3.350 RESID 42 (S): HA 4.323 4.323 4.444 -0.121 RESID 42 (S): C 173.810 173.810 173.718 0.092 RESID 42 (S): CA 57.902 57.902 57.821 0.081 RESID 42 (S): CB 64.522 64.522 64.106 0.416 RESID 42 (S): H 8.196 8.196 8.026 0.170 N HA C CA CB H RESID 3 (E): 2.544 -0.357 1.362 1.643 -2.881 0.039 RESID 4 (H): 3.065 -0.098 0.817 0.902 -0.154 -0.125 RESID 5 (M): 0.746 -0.042 -0.383 0.587 1.788 0.276 RESID 6 (A): -4.134 -0.113 1.234 0.519 0.867 -0.280 RESID 7 (D): -4.368 -0.035 -0.664 -0.612 -0.806 -0.118 RESID 8 (E): 0.575 0.066 -0.614 -0.525 1.126 -0.355 RESID 9 (E): 2.041 -0.062 0.029 -0.424 1.585 0.053 RESID 10 (K): 2.038 -0.141 -0.100 0.768 -0.620 0.399 RESID 11 (L): 3.260 0.700 -1.708 -1.759 1.125 0.725 RESID 12 (P): ----- 0.198 ----- 0.282 -1.283 ----- RESID 13 (P): ----- 0.124 -0.770 0.731 0.045 ----- RESID 14 (G): 2.499 ----- -0.842 0.153 ----- 0.227 RESID 15 (W): -3.199 0.640 1.723 0.404 2.047 -0.159 RESID 16 (E): 1.759 0.369 -0.910 -1.298 1.359 1.232 RESID 17 (K): -1.221 -0.109 -0.554 -0.304 1.207 0.195 RESID 18 (R): 1.390 -0.196 -0.456 0.530 0.511 -0.192 RESID 19 (M): -2.332 -0.342 1.645 -0.271 -2.109 -0.375 RESID 20 (S): 0.255 0.356 0.933 -1.549 -0.463 0.123 RESID 21 (R): ----- 0.106 ----- 0.096 0.256 ----- RESID 22 (S): ----- 0.189 ----- -0.532 -0.166 ----- RESID 23 (S): ----- 0.046 1.551 0.096 0.082 ----- RESID 24 (G): 1.178 ----- -0.548 1.280 ----- -0.185 RESID 25 (R): -1.166 -0.072 0.450 1.970 1.298 0.094 RESID 26 (V): -3.057 0.431 -1.057 -1.808 1.422 -0.177 RESID 27 (Y): -2.923 0.058 -2.283 -0.110 -0.590 -0.356 RESID 28 (Y): 0.439 0.044 -0.201 1.389 -0.270 0.473 RESID 29 (F): 2.789 0.890 -0.417 0.261 2.572 0.463 RESID 30 (N): 2.216 0.268 -0.643 -1.085 0.134 -0.334 RESID 31 (H): -0.528 -0.193 0.451 0.491 1.140 0.548 RESID 32 (I): 1.199 -0.119 1.080 0.689 -1.480 0.244 RESID 33 (T): -4.682 -0.331 1.921 -0.080 0.230 -0.966 RESID 34 (N): -1.382 -0.430 -0.298 0.657 0.571 0.224 RESID 35 (A): -0.209 -0.233 -0.141 0.974 -0.273 -0.408 RESID 36 (S): -7.128 0.742 0.530 -0.512 1.871 -0.376 RESID 37 (Q): -5.653 0.328 -0.187 -0.251 2.222 0.537 RESID 38 (W): 0.931 0.129 1.133 1.614 1.115 0.917 RESID 39 (E): -4.991 0.054 -0.564 0.224 1.139 0.315 RESID 40 (R): -1.310 -1.051 -0.587 -1.131 0.816 0.246 RESID 41 (P): ----- -0.184 -0.198 -0.245 -0.203 ----- RESID 42 (S): 3.350 -0.121 0.092 0.081 0.416 0.170 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 34 Average Difference: 0.471 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 43 Average Difference: -0.041 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 38 Average Difference: -0.079 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 41 Average Difference: -0.140 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 39 Average Difference: -0.371 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 34 Average Difference: -0.091 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.631 -0.275 RESID 2 (L): C 177.736 177.736 175.504 2.232 RESID 2 (L): CA 55.618 55.618 55.298 0.320 RESID 2 (L): CB 42.281 42.281 43.414 -1.133 RESID 3 (E): N 121.428 121.428 124.952 -3.524 RESID 3 (E): HA 4.242 4.242 4.466 -0.224 RESID 3 (E): C 176.304 176.304 176.616 -0.312 RESID 3 (E): CA 57.140 57.140 56.067 1.073 RESID 3 (E): CB 29.773 29.773 30.727 -0.954 RESID 3 (E): H 8.891 8.891 8.532 0.359 RESID 4 (H): N 120.267 120.267 124.018 -3.751 RESID 4 (H): HA 4.613 4.613 4.375 0.238 RESID 4 (H): C 175.467 175.467 175.352 0.115 RESID 4 (H): CA 56.692 56.692 58.071 -1.379 RESID 4 (H): CB 30.899 30.899 30.091 0.808 RESID 4 (H): H 8.286 8.286 8.733 -0.447 RESID 5 (M): N 122.179 122.179 119.607 2.572 RESID 5 (M): HA 4.472 4.472 4.381 0.091 RESID 5 (M): C 175.831 175.831 174.967 0.864 RESID 5 (M): CA 55.348 55.348 53.980 1.368 RESID 5 (M): CB 32.911 32.911 30.490 2.421 RESID 5 (M): H 8.224 8.224 8.001 0.223 RESID 6 (A): N 125.265 125.265 127.431 -2.166 RESID 6 (A): HA 4.304 4.304 4.289 0.015 RESID 6 (A): C 177.596 177.596 176.787 0.809 RESID 6 (A): CA 52.679 52.679 52.768 -0.089 RESID 6 (A): CB 19.297 19.297 19.095 0.202 RESID 6 (A): H 8.372 8.372 8.011 0.361 RESID 7 (D): N 119.846 119.846 121.818 -1.972 RESID 7 (D): HA 4.599 4.599 4.680 -0.081 RESID 7 (D): C 176.400 176.400 177.511 -1.111 RESID 7 (D): CA 54.597 54.597 54.904 -0.307 RESID 7 (D): CB 41.252 41.252 41.714 -0.462 RESID 7 (D): H 8.382 8.382 8.460 -0.078 RESID 8 (E): N 121.200 121.200 118.049 3.151 RESID 8 (E): HA 4.283 4.283 4.139 0.144 RESID 8 (E): C 176.564 176.564 176.169 0.395 RESID 8 (E): CA 56.791 56.791 58.408 -1.617 RESID 8 (E): CB 30.359 30.359 28.538 1.821 RESID 8 (E): H 8.417 8.417 8.869 -0.452 RESID 9 (E): N 121.984 121.984 115.875 6.109 RESID 9 (E): HA 4.255 4.255 4.495 -0.240 RESID 9 (E): C 176.217 176.217 177.251 -1.034 RESID 9 (E): CA 56.528 56.528 55.481 1.047 RESID 9 (E): CB 30.424 30.424 29.610 0.814 RESID 9 (E): H 8.425 8.425 7.908 0.517 RESID 10 (K): N 123.894 123.894 119.867 4.027 RESID 10 (K): HA 4.322 4.322 4.261 0.061 RESID 10 (K): C 176.274 176.274 176.474 -0.200 RESID 10 (K): CA 56.401 56.401 55.627 0.774 RESID 10 (K): CB 32.607 32.607 31.478 1.129 RESID 10 (K): H 8.355 8.355 7.608 0.747 RESID 11 (L): N 125.448 125.448 122.075 3.373 RESID 11 (L): HA 4.708 4.708 3.969 0.739 RESID 11 (L): C 174.153 174.153 175.873 -1.720 RESID 11 (L): CA 52.660 52.660 53.628 -0.968 RESID 11 (L): CB 42.469 42.469 41.020 1.449 RESID 11 (L): H 8.631 8.631 7.390 1.241 RESID 12 (P): HA 4.889 4.889 4.633 0.256 RESID 12 (P): CA 61.545 61.545 61.136 0.409 RESID 12 (P): CB 29.837 29.837 30.909 -1.072 RESID 13 (P): HA 4.382 4.382 4.304 0.078 RESID 13 (P): C 177.066 177.066 177.804 -0.738 RESID 13 (P): CA 64.387 64.387 64.011 0.376 RESID 13 (P): CB 31.992 31.992 31.374 0.618 RESID 14 (G): N 111.904 111.904 110.614 1.290 RESID 14 (G): C 172.895 172.895 173.367 -0.472 RESID 14 (G): CA 44.983 44.983 44.435 0.548 RESID 14 (G): H 8.792 8.792 8.521 0.271 RESID 15 (W): N 117.202 117.202 119.933 -2.731 RESID 15 (W): HA 5.325 5.325 4.915 0.410 RESID 15 (W): C 176.565 176.565 176.099 0.466 RESID 15 (W): CA 57.194 57.194 56.593 0.601 RESID 15 (W): CB 32.583 32.583 30.839 1.744 RESID 15 (W): H 7.403 7.403 7.988 -0.585 RESID 16 (E): N 120.928 120.928 121.641 -0.713 RESID 16 (E): HA 4.879 4.879 4.644 0.235 RESID 16 (E): C 174.084 174.084 175.126 -1.042 RESID 16 (E): CA 54.808 54.808 54.973 -0.165 RESID 16 (E): CB 34.707 34.707 33.628 1.079 RESID 16 (E): H 9.855 9.855 8.596 1.259 RESID 17 (K): N 125.558 125.558 127.118 -1.560 RESID 17 (K): HA 4.457 4.457 4.850 -0.393 RESID 17 (K): C 175.463 175.463 176.079 -0.616 RESID 17 (K): CA 56.121 56.121 55.807 0.314 RESID 17 (K): CB 34.015 34.015 31.837 2.178 RESID 17 (K): H 8.981 8.981 8.805 0.176 RESID 18 (R): N 126.826 126.826 124.661 2.165 RESID 18 (R): HA 4.473 4.473 4.825 -0.352 RESID 18 (R): C 173.197 173.197 174.159 -0.962 RESID 18 (R): CA 54.534 54.534 53.767 0.767 RESID 18 (R): CB 34.633 34.633 34.038 0.595 RESID 18 (R): H 8.823 8.823 8.424 0.399 RESID 19 (M): N 117.434 117.434 119.181 -1.747 RESID 19 (M): HA 4.948 4.948 5.213 -0.265 RESID 19 (M): C 176.693 176.693 175.316 1.377 RESID 19 (M): CA 54.110 54.110 54.122 -0.012 RESID 19 (M): CB 34.442 34.442 36.717 -2.275 RESID 19 (M): H 8.257 8.257 8.498 -0.241 RESID 20 (S): N 121.115 121.115 119.286 1.829 RESID 20 (S): HA 4.788 4.788 4.506 0.282 RESID 20 (S): C 176.191 176.191 175.335 0.856 RESID 20 (S): CA 57.775 57.775 57.634 0.141 RESID 20 (S): CB 63.433 63.433 63.767 -0.334 RESID 20 (S): H 9.065 9.065 8.948 0.117 RESID 21 (R): HA 4.199 4.199 4.159 0.040 RESID 21 (R): CA 58.504 58.504 57.441 1.063 RESID 21 (R): CB 30.032 30.032 29.389 0.643 RESID 22 (S): HA 4.418 4.418 4.181 0.237 RESID 22 (S): CA 59.979 59.979 60.542 -0.563 RESID 22 (S): CB 62.892 62.892 63.144 -0.252 RESID 23 (S): HA 4.672 4.672 4.537 0.135 RESID 23 (S): C 175.707 175.707 174.328 1.379 RESID 23 (S): CA 58.279 58.279 58.464 -0.185 RESID 23 (S): CB 65.694 65.694 65.149 0.545 RESID 24 (G): N 112.205 112.205 111.502 0.703 RESID 24 (G): C 173.424 173.424 173.127 0.297 RESID 24 (G): CA 46.317 46.317 44.949 1.368 RESID 24 (G): H 8.170 8.170 8.193 -0.023 RESID 25 (R): N 119.359 119.359 120.901 -1.542 RESID 25 (R): HA 4.514 4.514 4.802 -0.288 RESID 25 (R): C 176.089 176.089 175.642 0.447 RESID 25 (R): CA 56.111 56.111 53.520 2.591 RESID 25 (R): CB 32.780 32.780 32.338 0.442 RESID 25 (R): H 7.695 7.695 7.754 -0.059 RESID 26 (V): N 124.995 124.995 126.922 -1.927 RESID 26 (V): HA 4.750 4.750 4.415 0.335 RESID 26 (V): C 175.248 175.248 176.014 -0.766 RESID 26 (V): CA 62.247 62.247 63.167 -0.920 RESID 26 (V): CB 33.016 33.016 31.533 1.483 RESID 26 (V): H 8.570 8.570 8.774 -0.204 RESID 27 (Y): N 121.587 121.587 123.046 -1.459 RESID 27 (Y): HA 4.931 4.931 4.698 0.233 RESID 27 (Y): C 170.738 170.738 172.820 -2.082 RESID 27 (Y): CA 55.484 55.484 55.582 -0.098 RESID 27 (Y): CB 39.898 39.898 39.656 0.242 RESID 27 (Y): H 8.756 8.756 9.081 -0.325 RESID 28 (Y): N 117.065 117.065 117.047 0.018 RESID 28 (Y): HA 5.279 5.279 5.188 0.091 RESID 28 (Y): C 174.276 174.276 174.641 -0.365 RESID 28 (Y): CA 57.193 57.193 55.707 1.486 RESID 28 (Y): CB 41.315 41.315 40.125 1.190 RESID 28 (Y): H 9.024 9.024 8.429 0.595 RESID 29 (F): N 124.816 124.816 123.448 1.368 RESID 29 (F): HA 5.625 5.625 4.864 0.761 RESID 29 (F): C 172.638 172.638 173.318 -0.680 RESID 29 (F): CA 55.977 55.977 55.482 0.495 RESID 29 (F): CB 44.449 44.449 42.395 2.054 RESID 29 (F): H 9.442 9.442 9.274 0.168 RESID 30 (N): N 128.938 128.938 127.196 1.742 RESID 30 (N): HA 4.450 4.450 4.150 0.300 RESID 30 (N): C 174.648 174.648 175.282 -0.634 RESID 30 (N): CA 50.619 50.619 51.170 -0.551 RESID 30 (N): CB 38.193 38.193 37.442 0.751 RESID 30 (N): H 8.123 8.123 8.593 -0.470 RESID 31 (H): N 121.514 121.514 122.428 -0.914 RESID 31 (H): HA 4.110 4.110 4.236 -0.126 RESID 31 (H): C 176.224 176.224 176.065 0.159 RESID 31 (H): CA 57.889 57.889 57.389 0.500 RESID 31 (H): CB 30.487 30.487 29.334 1.153 RESID 31 (H): H 8.201 8.201 8.069 0.132 RESID 32 (I): N 121.479 121.479 120.217 1.262 RESID 32 (I): HA 3.852 3.852 3.964 -0.112 RESID 32 (I): C 178.171 178.171 176.981 1.190 RESID 32 (I): CA 63.409 63.409 62.892 0.517 RESID 32 (I): CB 37.191 37.191 38.500 -1.309 RESID 32 (I): H 8.260 8.260 7.975 0.285 RESID 33 (T): N 107.936 107.936 112.552 -4.616 RESID 33 (T): HA 4.106 4.106 4.275 -0.169 RESID 33 (T): C 176.108 176.108 174.407 1.701 RESID 33 (T): CA 61.293 61.293 61.378 -0.085 RESID 33 (T): CB 70.098 70.098 69.447 0.651 RESID 33 (T): H 7.424 7.424 7.471 -0.047 RESID 34 (N): N 118.213 118.213 120.048 -1.835 RESID 34 (N): HA 4.131 4.131 4.549 -0.418 RESID 34 (N): C 173.368 173.368 173.410 -0.042 RESID 34 (N): CA 55.065 55.065 54.330 0.735 RESID 34 (N): CB 37.599 37.599 37.043 0.556 RESID 34 (N): H 8.088 8.088 8.026 0.062 RESID 35 (A): N 121.789 121.789 122.266 -0.477 RESID 35 (A): HA 4.454 4.454 4.688 -0.234 RESID 35 (A): C 175.462 175.462 175.592 -0.130 RESID 35 (A): CA 52.112 52.112 50.949 1.163 RESID 35 (A): CB 20.897 20.897 21.476 -0.579 RESID 35 (A): H 7.142 7.142 7.525 -0.383 RESID 36 (S): N 112.101 112.101 118.359 -6.258 RESID 36 (S): HA 6.041 6.041 5.489 0.551 RESID 36 (S): C 174.028 174.028 173.290 0.738 RESID 36 (S): CA 56.962 56.962 57.096 -0.133 RESID 36 (S): CB 66.789 66.789 66.104 0.685 RESID 36 (S): H 8.290 8.290 8.475 -0.185 RESID 37 (Q): N 116.631 116.631 120.041 -3.410 RESID 37 (Q): HA 4.856 4.856 4.359 0.497 RESID 37 (Q): C 174.644 174.644 174.835 -0.191 RESID 37 (Q): CA 54.723 54.723 55.142 -0.419 RESID 37 (Q): CB 32.099 32.099 30.570 1.529 RESID 37 (Q): H 9.377 9.377 9.227 0.150 RESID 38 (W): N 120.543 120.543 118.878 1.665 RESID 38 (W): HA 5.025 5.025 4.522 0.503 RESID 38 (W): C 177.164 177.164 175.943 1.221 RESID 38 (W): CA 58.855 58.855 57.008 1.847 RESID 38 (W): CB 30.786 30.786 29.415 1.371 RESID 38 (W): H 8.631 8.631 7.401 1.230 RESID 39 (E): N 117.041 117.041 121.087 -4.046 RESID 39 (E): HA 4.416 4.416 4.402 0.014 RESID 39 (E): C 175.723 175.723 176.492 -0.769 RESID 39 (E): CA 55.965 55.965 55.921 0.044 RESID 39 (E): CB 30.292 30.292 30.046 0.246 RESID 39 (E): H 8.129 8.129 7.721 0.408 RESID 40 (R): N 125.150 125.150 126.551 -1.401 RESID 40 (R): HA 2.647 2.647 3.915 -1.268 RESID 40 (R): C 174.617 174.617 175.065 -0.448 RESID 40 (R): CA 54.192 54.192 55.473 -1.281 RESID 40 (R): CB 30.062 30.062 29.925 0.137 RESID 40 (R): H 8.535 8.535 8.654 -0.119 RESID 41 (P): HA 3.926 3.926 4.143 -0.217 RESID 41 (P): C 175.438 175.438 175.524 -0.086 RESID 41 (P): CA 61.917 61.917 62.236 -0.319 RESID 41 (P): CB 31.366 31.366 31.598 -0.232 RESID 42 (S): N 115.552 115.552 114.237 1.315 RESID 42 (S): HA 4.323 4.323 4.482 -0.159 RESID 42 (S): C 173.810 173.810 172.884 0.926 RESID 42 (S): CA 57.902 57.902 58.243 -0.341 RESID 42 (S): CB 64.522 64.522 63.065 1.457 RESID 42 (S): H 8.196 8.196 8.254 -0.057 N HA C CA CB H RESID 3 (E): -3.524 -0.224 -0.312 1.073 -0.954 0.359 RESID 4 (H): -3.751 0.238 0.115 -1.379 0.808 -0.447 RESID 5 (M): 2.572 0.091 0.864 1.368 2.421 0.223 RESID 6 (A): -2.166 0.015 0.809 -0.089 0.202 0.361 RESID 7 (D): -1.972 -0.081 -1.111 -0.307 -0.462 -0.078 RESID 8 (E): 3.151 0.144 0.395 -1.617 1.821 -0.452 RESID 9 (E): 6.109 -0.240 -1.034 1.047 0.814 0.517 RESID 10 (K): 4.027 0.061 -0.200 0.774 1.129 0.747 RESID 11 (L): 3.373 0.739 -1.720 -0.968 1.449 1.241 RESID 12 (P): ----- 0.256 ----- 0.409 -1.072 ----- RESID 13 (P): ----- 0.078 -0.738 0.376 0.618 ----- RESID 14 (G): 1.290 ----- -0.472 0.548 ----- 0.271 RESID 15 (W): -2.731 0.410 0.466 0.601 1.744 -0.585 RESID 16 (E): -0.713 0.235 -1.042 -0.165 1.079 1.259 RESID 17 (K): -1.560 -0.393 -0.616 0.314 2.178 0.176 RESID 18 (R): 2.165 -0.352 -0.962 0.767 0.595 0.399 RESID 19 (M): -1.747 -0.265 1.377 -0.012 -2.275 -0.241 RESID 20 (S): 1.829 0.282 0.856 0.141 -0.334 0.117 RESID 21 (R): ----- 0.040 ----- 1.063 0.643 ----- RESID 22 (S): ----- 0.237 ----- -0.563 -0.252 ----- RESID 23 (S): ----- 0.135 1.379 -0.185 0.545 ----- RESID 24 (G): 0.703 ----- 0.297 1.368 ----- -0.023 RESID 25 (R): -1.542 -0.288 0.447 2.591 0.442 -0.059 RESID 26 (V): -1.927 0.335 -0.766 -0.920 1.483 -0.204 RESID 27 (Y): -1.459 0.233 -2.082 -0.098 0.242 -0.325 RESID 28 (Y): 0.018 0.091 -0.365 1.486 1.190 0.595 RESID 29 (F): 1.368 0.761 -0.680 0.495 2.054 0.168 RESID 30 (N): 1.742 0.300 -0.634 -0.551 0.751 -0.470 RESID 31 (H): -0.914 -0.126 0.159 0.500 1.153 0.132 RESID 32 (I): 1.262 -0.112 1.190 0.517 -1.309 0.285 RESID 33 (T): -4.616 -0.169 1.701 -0.085 0.651 -0.047 RESID 34 (N): -1.835 -0.418 -0.042 0.735 0.556 0.062 RESID 35 (A): -0.477 -0.234 -0.130 1.163 -0.579 -0.383 RESID 36 (S): -6.258 0.551 0.738 -0.133 0.685 -0.185 RESID 37 (Q): -3.410 0.497 -0.191 -0.419 1.529 0.150 RESID 38 (W): 1.665 0.503 1.221 1.847 1.371 1.230 RESID 39 (E): -4.046 0.014 -0.769 0.044 0.246 0.408 RESID 40 (R): -1.401 -1.268 -0.448 -1.281 0.137 -0.119 RESID 41 (P): ----- -0.217 -0.086 -0.319 -0.232 ----- RESID 42 (S): 1.315 -0.159 0.926 -0.341 1.457 -0.057 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 34 Average Difference: 0.396 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 43 Average Difference: -0.063 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 38 Average Difference: -0.020 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 41 Average Difference: -0.247 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 39 Average Difference: -0.548 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 34 Average Difference: -0.148 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.537 -0.181 RESID 2 (L): C 177.736 177.736 175.659 2.077 RESID 2 (L): CA 55.618 55.618 55.190 0.428 RESID 2 (L): CB 42.281 42.281 43.137 -0.856 RESID 3 (E): N 121.428 121.428 120.220 1.208 RESID 3 (E): HA 4.242 4.242 4.131 0.111 RESID 3 (E): C 176.304 176.304 176.432 -0.128 RESID 3 (E): CA 57.140 57.140 56.712 0.428 RESID 3 (E): CB 29.773 29.773 29.512 0.261 RESID 3 (E): H 8.891 8.891 8.053 0.838 RESID 4 (H): N 120.267 120.267 121.883 -1.616 RESID 4 (H): HA 4.613 4.613 4.636 -0.023 RESID 4 (H): C 175.467 175.467 175.002 0.465 RESID 4 (H): CA 56.692 56.692 56.278 0.414 RESID 4 (H): CB 30.899 30.899 30.387 0.513 RESID 4 (H): H 8.286 8.286 8.534 -0.248 RESID 5 (M): N 122.179 122.179 121.118 1.061 RESID 5 (M): HA 4.472 4.472 4.656 -0.184 RESID 5 (M): C 175.831 175.831 175.132 0.699 RESID 5 (M): CA 55.348 55.348 54.392 0.957 RESID 5 (M): CB 32.911 32.911 31.594 1.317 RESID 5 (M): H 8.224 8.224 7.840 0.384 RESID 6 (A): N 125.265 125.265 126.797 -1.532 RESID 6 (A): HA 4.304 4.304 4.413 -0.109 RESID 6 (A): C 177.596 177.596 176.783 0.813 RESID 6 (A): CA 52.679 52.679 52.611 0.068 RESID 6 (A): CB 19.297 19.297 18.775 0.522 RESID 6 (A): H 8.372 8.372 8.318 0.054 RESID 7 (D): N 119.846 119.846 120.160 -0.314 RESID 7 (D): HA 4.599 4.599 4.622 -0.023 RESID 7 (D): C 176.400 176.400 177.971 -1.571 RESID 7 (D): CA 54.597 54.597 55.103 -0.506 RESID 7 (D): CB 41.252 41.252 41.904 -0.652 RESID 7 (D): H 8.382 8.382 7.895 0.487 RESID 8 (E): N 121.200 121.200 119.889 1.311 RESID 8 (E): HA 4.283 4.283 4.221 0.062 RESID 8 (E): C 176.564 176.564 177.287 -0.723 RESID 8 (E): CA 56.791 56.791 57.871 -1.080 RESID 8 (E): CB 30.359 30.359 28.740 1.619 RESID 8 (E): H 8.417 8.417 9.006 -0.589 RESID 9 (E): N 121.984 121.984 118.879 3.105 RESID 9 (E): HA 4.255 4.255 4.504 -0.249 RESID 9 (E): C 176.217 176.217 176.581 -0.364 RESID 9 (E): CA 56.528 56.528 55.970 0.558 RESID 9 (E): CB 30.424 30.424 29.947 0.477 RESID 9 (E): H 8.425 8.425 8.235 0.190 RESID 10 (K): N 123.894 123.894 119.508 4.386 RESID 10 (K): HA 4.322 4.322 4.294 0.028 RESID 10 (K): C 176.274 176.274 176.653 -0.379 RESID 10 (K): CA 56.401 56.401 55.515 0.886 RESID 10 (K): CB 32.607 32.607 31.688 0.919 RESID 10 (K): H 8.355 8.355 7.618 0.737 RESID 11 (L): N 125.448 125.448 121.889 3.559 RESID 11 (L): HA 4.708 4.708 3.991 0.717 RESID 11 (L): C 174.153 174.153 175.976 -1.823 RESID 11 (L): CA 52.660 52.660 53.463 -0.803 RESID 11 (L): CB 42.469 42.469 41.019 1.450 RESID 11 (L): H 8.631 8.631 7.443 1.188 RESID 12 (P): HA 4.889 4.889 4.708 0.181 RESID 12 (P): CA 61.545 61.545 61.263 0.282 RESID 12 (P): CB 29.837 29.837 30.655 -0.818 RESID 13 (P): HA 4.382 4.382 4.278 0.104 RESID 13 (P): C 177.066 177.066 178.002 -0.936 RESID 13 (P): CA 64.387 64.387 63.598 0.789 RESID 13 (P): CB 31.992 31.992 31.990 0.002 RESID 14 (G): N 111.904 111.904 107.603 4.301 RESID 14 (G): C 172.895 172.895 174.114 -1.219 RESID 14 (G): CA 44.983 44.983 45.469 -0.486 RESID 14 (G): H 8.792 8.792 8.636 0.156 RESID 15 (W): N 117.202 117.202 120.552 -3.350 RESID 15 (W): HA 5.325 5.325 4.941 0.384 RESID 15 (W): C 176.565 176.565 176.207 0.358 RESID 15 (W): CA 57.194 57.194 56.911 0.283 RESID 15 (W): CB 32.583 32.583 30.822 1.761 RESID 15 (W): H 7.403 7.403 7.481 -0.078 RESID 16 (E): N 120.928 120.928 121.218 -0.290 RESID 16 (E): HA 4.879 4.879 4.642 0.237 RESID 16 (E): C 174.084 174.084 175.305 -1.221 RESID 16 (E): CA 54.808 54.808 55.016 -0.208 RESID 16 (E): CB 34.707 34.707 33.458 1.249 RESID 16 (E): H 9.855 9.855 8.736 1.119 RESID 17 (K): N 125.558 125.558 126.703 -1.145 RESID 17 (K): HA 4.457 4.457 4.708 -0.251 RESID 17 (K): C 175.463 175.463 176.065 -0.602 RESID 17 (K): CA 56.121 56.121 56.228 -0.107 RESID 17 (K): CB 34.015 34.015 31.989 2.026 RESID 17 (K): H 8.981 8.981 8.746 0.235 RESID 18 (R): N 126.826 126.826 124.955 1.871 RESID 18 (R): HA 4.473 4.473 4.741 -0.268 RESID 18 (R): C 173.197 173.197 174.029 -0.832 RESID 18 (R): CA 54.534 54.534 53.808 0.726 RESID 18 (R): CB 34.633 34.633 34.091 0.542 RESID 18 (R): H 8.823 8.823 8.439 0.384 RESID 19 (M): N 117.434 117.434 119.002 -1.568 RESID 19 (M): HA 4.948 4.948 5.113 -0.165 RESID 19 (M): C 176.693 176.693 175.144 1.549 RESID 19 (M): CA 54.110 54.110 54.034 0.076 RESID 19 (M): CB 34.442 34.442 36.798 -2.356 RESID 19 (M): H 8.257 8.257 8.384 -0.127 RESID 20 (S): N 121.115 121.115 119.784 1.331 RESID 20 (S): HA 4.788 4.788 4.506 0.282 RESID 20 (S): C 176.191 176.191 175.499 0.692 RESID 20 (S): CA 57.775 57.775 58.362 -0.587 RESID 20 (S): CB 63.433 63.433 63.597 -0.164 RESID 20 (S): H 9.065 9.065 9.215 -0.150 RESID 21 (R): HA 4.199 4.199 4.216 -0.017 RESID 21 (R): CA 58.504 58.504 57.670 0.834 RESID 21 (R): CB 30.032 30.032 29.627 0.405 RESID 22 (S): HA 4.418 4.418 4.375 0.043 RESID 22 (S): CA 59.979 59.979 60.971 -0.993 RESID 22 (S): CB 62.892 62.892 63.508 -0.616 RESID 23 (S): HA 4.672 4.672 4.643 0.029 RESID 23 (S): C 175.707 175.707 174.372 1.335 RESID 23 (S): CA 58.279 58.279 58.317 -0.038 RESID 23 (S): CB 65.694 65.694 65.641 0.053 RESID 24 (G): N 112.205 112.205 111.406 0.799 RESID 24 (G): C 173.424 173.424 173.478 -0.054 RESID 24 (G): CA 46.317 46.317 45.043 1.274 RESID 24 (G): H 8.170 8.170 8.555 -0.385 RESID 25 (R): N 119.359 119.359 120.751 -1.392 RESID 25 (R): HA 4.514 4.514 4.601 -0.087 RESID 25 (R): C 176.089 176.089 175.813 0.276 RESID 25 (R): CA 56.111 56.111 54.446 1.665 RESID 25 (R): CB 32.780 32.780 31.226 1.554 RESID 25 (R): H 7.695 7.695 7.657 0.038 RESID 26 (V): N 124.995 124.995 127.996 -3.001 RESID 26 (V): HA 4.750 4.750 4.371 0.379 RESID 26 (V): C 175.248 175.248 176.494 -1.246 RESID 26 (V): CA 62.247 62.247 63.873 -1.626 RESID 26 (V): CB 33.016 33.016 31.795 1.221 RESID 26 (V): H 8.570 8.570 8.735 -0.165 RESID 27 (Y): N 121.587 121.587 123.447 -1.860 RESID 27 (Y): HA 4.931 4.931 4.732 0.199 RESID 27 (Y): C 170.738 170.738 173.422 -2.684 RESID 27 (Y): CA 55.484 55.484 55.914 -0.430 RESID 27 (Y): CB 39.898 39.898 40.588 -0.690 RESID 27 (Y): H 8.756 8.756 9.001 -0.245 RESID 28 (Y): N 117.065 117.065 117.256 -0.191 RESID 28 (Y): HA 5.279 5.279 5.208 0.071 RESID 28 (Y): C 174.276 174.276 174.553 -0.277 RESID 28 (Y): CA 57.193 57.193 55.714 1.479 RESID 28 (Y): CB 41.315 41.315 40.638 0.677 RESID 28 (Y): H 9.024 9.024 8.243 0.781 RESID 29 (F): N 124.816 124.816 122.835 1.981 RESID 29 (F): HA 5.625 5.625 4.917 0.708 RESID 29 (F): C 172.638 172.638 173.258 -0.620 RESID 29 (F): CA 55.977 55.977 55.658 0.319 RESID 29 (F): CB 44.449 44.449 42.416 2.033 RESID 29 (F): H 9.442 9.442 9.497 -0.055 RESID 30 (N): N 128.938 128.938 127.395 1.543 RESID 30 (N): HA 4.450 4.450 4.534 -0.084 RESID 30 (N): C 174.648 174.648 175.424 -0.776 RESID 30 (N): CA 50.619 50.619 51.599 -0.980 RESID 30 (N): CB 38.193 38.193 37.909 0.284 RESID 30 (N): H 8.123 8.123 8.619 -0.496 RESID 31 (H): N 121.514 121.514 122.234 -0.720 RESID 31 (H): HA 4.110 4.110 4.221 -0.111 RESID 31 (H): C 176.224 176.224 175.872 0.352 RESID 31 (H): CA 57.889 57.889 57.453 0.436 RESID 31 (H): CB 30.487 30.487 29.291 1.196 RESID 31 (H): H 8.201 8.201 8.026 0.175 RESID 32 (I): N 121.479 121.479 120.405 1.074 RESID 32 (I): HA 3.852 3.852 3.830 0.022 RESID 32 (I): C 178.171 178.171 177.132 1.039 RESID 32 (I): CA 63.409 63.409 62.785 0.624 RESID 32 (I): CB 37.191 37.191 38.366 -1.175 RESID 32 (I): H 8.260 8.260 7.682 0.578 RESID 33 (T): N 107.936 107.936 112.821 -4.885 RESID 33 (T): HA 4.106 4.106 4.301 -0.195 RESID 33 (T): C 176.108 176.108 174.558 1.550 RESID 33 (T): CA 61.293 61.293 61.423 -0.130 RESID 33 (T): CB 70.098 70.098 69.516 0.582 RESID 33 (T): H 7.424 7.424 8.009 -0.585 RESID 34 (N): N 118.213 118.213 119.684 -1.471 RESID 34 (N): HA 4.131 4.131 4.476 -0.345 RESID 34 (N): C 173.368 173.368 173.370 -0.002 RESID 34 (N): CA 55.065 55.065 54.388 0.677 RESID 34 (N): CB 37.599 37.599 37.177 0.422 RESID 34 (N): H 8.088 8.088 7.902 0.186 RESID 35 (A): N 121.789 121.789 121.650 0.139 RESID 35 (A): HA 4.454 4.454 4.691 -0.237 RESID 35 (A): C 175.462 175.462 175.548 -0.086 RESID 35 (A): CA 52.112 52.112 50.968 1.144 RESID 35 (A): CB 20.897 20.897 21.514 -0.617 RESID 35 (A): H 7.142 7.142 7.658 -0.516 RESID 36 (S): N 112.101 112.101 118.479 -6.378 RESID 36 (S): HA 6.041 6.041 5.346 0.695 RESID 36 (S): C 174.028 174.028 173.207 0.821 RESID 36 (S): CA 56.962 56.962 57.355 -0.393 RESID 36 (S): CB 66.789 66.789 66.049 0.740 RESID 36 (S): H 8.290 8.290 8.494 -0.204 RESID 37 (Q): N 116.631 116.631 119.991 -3.360 RESID 37 (Q): HA 4.856 4.856 4.393 0.463 RESID 37 (Q): C 174.644 174.644 174.993 -0.349 RESID 37 (Q): CA 54.723 54.723 55.323 -0.600 RESID 37 (Q): CB 32.099 32.099 30.039 2.060 RESID 37 (Q): H 9.377 9.377 9.163 0.214 RESID 38 (W): N 120.543 120.543 119.541 1.002 RESID 38 (W): HA 5.025 5.025 4.437 0.588 RESID 38 (W): C 177.164 177.164 175.913 1.251 RESID 38 (W): CA 58.855 58.855 56.791 2.064 RESID 38 (W): CB 30.786 30.786 29.340 1.446 RESID 38 (W): H 8.631 8.631 7.753 0.878 RESID 39 (E): N 117.041 117.041 121.293 -4.252 RESID 39 (E): HA 4.416 4.416 4.340 0.076 RESID 39 (E): C 175.723 175.723 176.372 -0.649 RESID 39 (E): CA 55.965 55.965 55.998 -0.033 RESID 39 (E): CB 30.292 30.292 29.741 0.551 RESID 39 (E): H 8.129 8.129 7.819 0.310 RESID 40 (R): N 125.150 125.150 127.254 -2.104 RESID 40 (R): HA 2.647 2.647 4.044 -1.397 RESID 40 (R): C 174.617 174.617 175.159 -0.542 RESID 40 (R): CA 54.192 54.192 55.158 -0.966 RESID 40 (R): CB 30.062 30.062 29.947 0.115 RESID 40 (R): H 8.535 8.535 8.552 -0.017 RESID 41 (P): HA 3.926 3.926 4.098 -0.172 RESID 41 (P): C 175.438 175.438 175.291 0.147 RESID 41 (P): CA 61.917 61.917 62.314 -0.397 RESID 41 (P): CB 31.366 31.366 31.429 -0.063 RESID 42 (S): N 115.552 115.552 112.265 3.287 RESID 42 (S): HA 4.323 4.323 4.488 -0.165 RESID 42 (S): C 173.810 173.810 173.901 -0.091 RESID 42 (S): CA 57.902 57.902 57.658 0.243 RESID 42 (S): CB 64.522 64.522 63.748 0.774 RESID 42 (S): H 8.196 8.196 8.142 0.054 N HA C CA CB H RESID 3 (E): 1.208 0.111 -0.128 0.428 0.261 0.838 RESID 4 (H): -1.616 -0.023 0.465 0.414 0.513 -0.248 RESID 5 (M): 1.061 -0.184 0.699 0.957 1.317 0.384 RESID 6 (A): -1.532 -0.109 0.813 0.068 0.522 0.054 RESID 7 (D): -0.314 -0.023 -1.571 -0.506 -0.652 0.487 RESID 8 (E): 1.311 0.062 -0.723 -1.080 1.619 -0.589 RESID 9 (E): 3.105 -0.249 -0.364 0.558 0.477 0.190 RESID 10 (K): 4.386 0.028 -0.379 0.886 0.919 0.737 RESID 11 (L): 3.559 0.717 -1.823 -0.803 1.450 1.188 RESID 12 (P): ----- 0.181 ----- 0.282 -0.818 ----- RESID 13 (P): ----- 0.104 -0.936 0.789 0.002 ----- RESID 14 (G): 4.301 ----- -1.219 -0.486 ----- 0.156 RESID 15 (W): -3.350 0.384 0.358 0.283 1.761 -0.078 RESID 16 (E): -0.290 0.237 -1.221 -0.208 1.249 1.119 RESID 17 (K): -1.145 -0.251 -0.602 -0.107 2.026 0.235 RESID 18 (R): 1.871 -0.268 -0.832 0.726 0.542 0.384 RESID 19 (M): -1.568 -0.165 1.549 0.076 -2.356 -0.127 RESID 20 (S): 1.331 0.282 0.692 -0.587 -0.164 -0.150 RESID 21 (R): ----- -0.017 ----- 0.834 0.405 ----- RESID 22 (S): ----- 0.043 ----- -0.993 -0.616 ----- RESID 23 (S): ----- 0.029 1.335 -0.038 0.053 ----- RESID 24 (G): 0.799 ----- -0.054 1.274 ----- -0.385 RESID 25 (R): -1.392 -0.087 0.276 1.665 1.554 0.038 RESID 26 (V): -3.001 0.379 -1.246 -1.626 1.221 -0.165 RESID 27 (Y): -1.860 0.199 -2.684 -0.430 -0.690 -0.245 RESID 28 (Y): -0.191 0.071 -0.277 1.479 0.677 0.781 RESID 29 (F): 1.981 0.708 -0.620 0.319 2.033 -0.055 RESID 30 (N): 1.543 -0.084 -0.776 -0.980 0.284 -0.496 RESID 31 (H): -0.720 -0.111 0.352 0.436 1.196 0.175 RESID 32 (I): 1.074 0.022 1.039 0.624 -1.175 0.578 RESID 33 (T): -4.885 -0.195 1.550 -0.130 0.582 -0.585 RESID 34 (N): -1.471 -0.345 -0.002 0.677 0.422 0.186 RESID 35 (A): 0.139 -0.237 -0.086 1.144 -0.617 -0.516 RESID 36 (S): -6.378 0.695 0.821 -0.393 0.740 -0.204 RESID 37 (Q): -3.360 0.463 -0.349 -0.600 2.060 0.214 RESID 38 (W): 1.002 0.588 1.251 2.064 1.446 0.878 RESID 39 (E): -4.252 0.076 -0.649 -0.033 0.551 0.310 RESID 40 (R): -2.104 -1.397 -0.542 -0.966 0.115 -0.017 RESID 41 (P): ----- -0.172 0.147 -0.397 -0.063 ----- RESID 42 (S): 3.287 -0.165 -0.091 0.243 0.774 0.054 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 34 Average Difference: 0.220 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 43 Average Difference: -0.055 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 38 Average Difference: 0.099 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 41 Average Difference: -0.153 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 39 Average Difference: -0.481 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 34 Average Difference: -0.151 +/- 0.470 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.766 -0.410 RESID 2 (L): C 177.736 177.736 176.762 0.974 RESID 2 (L): CA 55.618 55.618 54.517 1.101 RESID 2 (L): CB 42.281 42.281 42.549 -0.268 RESID 3 (E): N 121.428 121.428 119.801 1.627 RESID 3 (E): HA 4.242 4.242 4.616 -0.374 RESID 3 (E): C 176.304 176.304 175.654 0.650 RESID 3 (E): CA 57.140 57.140 56.042 1.098 RESID 3 (E): CB 29.773 29.773 31.765 -1.992 RESID 3 (E): H 8.891 8.891 8.450 0.441 RESID 4 (H): N 120.267 120.267 117.856 2.411 RESID 4 (H): HA 4.613 4.613 4.764 -0.151 RESID 4 (H): C 175.467 175.467 174.741 0.726 RESID 4 (H): CA 56.692 56.692 56.587 0.105 RESID 4 (H): CB 30.899 30.899 31.082 -0.183 RESID 4 (H): H 8.286 8.286 8.528 -0.242 RESID 5 (M): N 122.179 122.179 121.662 0.517 RESID 5 (M): HA 4.472 4.472 4.695 -0.223 RESID 5 (M): C 175.831 175.831 175.274 0.557 RESID 5 (M): CA 55.348 55.348 54.697 0.651 RESID 5 (M): CB 32.911 32.911 32.965 -0.054 RESID 5 (M): H 8.224 8.224 8.187 0.037 RESID 6 (A): N 125.265 125.265 128.995 -3.730 RESID 6 (A): HA 4.304 4.304 4.729 -0.425 RESID 6 (A): C 177.596 177.596 177.083 0.513 RESID 6 (A): CA 52.679 52.679 51.690 0.989 RESID 6 (A): CB 19.297 19.297 18.532 0.765 RESID 6 (A): H 8.372 8.372 8.777 -0.405 RESID 7 (D): N 119.846 119.846 123.380 -3.534 RESID 7 (D): HA 4.599 4.599 4.496 0.103 RESID 7 (D): C 176.400 176.400 177.169 -0.769 RESID 7 (D): CA 54.597 54.597 56.495 -1.898 RESID 7 (D): CB 41.252 41.252 41.720 -0.468 RESID 7 (D): H 8.382 8.382 8.312 0.070 RESID 8 (E): N 121.200 121.200 118.432 2.768 RESID 8 (E): HA 4.283 4.283 4.165 0.118 RESID 8 (E): C 176.564 176.564 177.158 -0.594 RESID 8 (E): CA 56.791 56.791 58.136 -1.345 RESID 8 (E): CB 30.359 30.359 28.664 1.695 RESID 8 (E): H 8.417 8.417 8.850 -0.433 RESID 9 (E): N 121.984 121.984 119.461 2.523 RESID 9 (E): HA 4.255 4.255 4.256 -0.001 RESID 9 (E): C 176.217 176.217 177.002 -0.785 RESID 9 (E): CA 56.528 56.528 57.112 -0.584 RESID 9 (E): CB 30.424 30.424 28.957 1.467 RESID 9 (E): H 8.425 8.425 7.953 0.472 RESID 10 (K): N 123.894 123.894 118.483 5.411 RESID 10 (K): HA 4.322 4.322 4.168 0.154 RESID 10 (K): C 176.274 176.274 176.763 -0.489 RESID 10 (K): CA 56.401 56.401 56.226 0.175 RESID 10 (K): CB 32.607 32.607 32.037 0.570 RESID 10 (K): H 8.355 8.355 7.582 0.773 RESID 11 (L): N 125.448 125.448 122.029 3.419 RESID 11 (L): HA 4.708 4.708 3.985 0.723 RESID 11 (L): C 174.153 174.153 175.778 -1.625 RESID 11 (L): CA 52.660 52.660 53.737 -1.077 RESID 11 (L): CB 42.469 42.469 40.950 1.519 RESID 11 (L): H 8.631 8.631 7.413 1.218 RESID 12 (P): HA 4.889 4.889 4.689 0.200 RESID 12 (P): CA 61.545 61.545 60.984 0.561 RESID 12 (P): CB 29.837 29.837 31.052 -1.215 RESID 13 (P): HA 4.382 4.382 4.317 0.065 RESID 13 (P): C 177.066 177.066 177.620 -0.554 RESID 13 (P): CA 64.387 64.387 64.055 0.332 RESID 13 (P): CB 31.992 31.992 31.419 0.573 RESID 14 (G): N 111.904 111.904 110.874 1.030 RESID 14 (G): C 172.895 172.895 173.584 -0.689 RESID 14 (G): CA 44.983 44.983 44.512 0.471 RESID 14 (G): H 8.792 8.792 8.582 0.210 RESID 15 (W): N 117.202 117.202 120.075 -2.873 RESID 15 (W): HA 5.325 5.325 5.090 0.235 RESID 15 (W): C 176.565 176.565 176.058 0.507 RESID 15 (W): CA 57.194 57.194 56.369 0.825 RESID 15 (W): CB 32.583 32.583 31.306 1.277 RESID 15 (W): H 7.403 7.403 8.008 -0.605 RESID 16 (E): N 120.928 120.928 120.392 0.536 RESID 16 (E): HA 4.879 4.879 4.695 0.184 RESID 16 (E): C 174.084 174.084 174.858 -0.774 RESID 16 (E): CA 54.808 54.808 55.032 -0.224 RESID 16 (E): CB 34.707 34.707 34.038 0.668 RESID 16 (E): H 9.855 9.855 9.136 0.719 RESID 17 (K): N 125.558 125.558 126.867 -1.309 RESID 17 (K): HA 4.457 4.457 4.554 -0.097 RESID 17 (K): C 175.463 175.463 175.954 -0.491 RESID 17 (K): CA 56.121 56.121 55.938 0.183 RESID 17 (K): CB 34.015 34.015 32.191 1.824 RESID 17 (K): H 8.981 8.981 8.996 -0.016 RESID 18 (R): N 126.826 126.826 125.287 1.539 RESID 18 (R): HA 4.473 4.473 4.609 -0.136 RESID 18 (R): C 173.197 173.197 173.684 -0.487 RESID 18 (R): CA 54.534 54.534 54.006 0.528 RESID 18 (R): CB 34.633 34.633 34.058 0.575 RESID 18 (R): H 8.823 8.823 8.887 -0.064 RESID 19 (M): N 117.434 117.434 118.897 -1.463 RESID 19 (M): HA 4.948 4.948 5.115 -0.167 RESID 19 (M): C 176.693 176.693 174.937 1.756 RESID 19 (M): CA 54.110 54.110 54.170 -0.060 RESID 19 (M): CB 34.442 34.442 36.785 -2.343 RESID 19 (M): H 8.257 8.257 8.340 -0.083 RESID 20 (S): N 121.115 121.115 118.805 2.310 RESID 20 (S): HA 4.788 4.788 4.544 0.244 RESID 20 (S): C 176.191 176.191 175.877 0.314 RESID 20 (S): CA 57.775 57.775 58.173 -0.398 RESID 20 (S): CB 63.433 63.433 64.119 -0.686 RESID 20 (S): H 9.065 9.065 9.090 -0.025 RESID 21 (R): HA 4.199 4.199 4.210 -0.011 RESID 21 (R): CA 58.504 58.504 58.479 0.025 RESID 21 (R): CB 30.032 30.032 29.240 0.792 RESID 22 (S): HA 4.418 4.418 4.280 0.138 RESID 22 (S): CA 59.979 59.979 60.702 -0.723 RESID 22 (S): CB 62.892 62.892 63.524 -0.632 RESID 23 (S): HA 4.672 4.672 4.587 0.085 RESID 23 (S): C 175.707 175.707 174.941 0.766 RESID 23 (S): CA 58.279 58.279 58.242 0.036 RESID 23 (S): CB 65.694 65.694 65.589 0.105 RESID 24 (G): N 112.205 112.205 111.669 0.536 RESID 24 (G): C 173.424 173.424 174.036 -0.612 RESID 24 (G): CA 46.317 46.317 45.801 0.516 RESID 24 (G): H 8.170 8.170 8.456 -0.286 RESID 25 (R): N 119.359 119.359 120.159 -0.800 RESID 25 (R): HA 4.514 4.514 4.688 -0.174 RESID 25 (R): C 176.089 176.089 175.546 0.543 RESID 25 (R): CA 56.111 56.111 54.055 2.056 RESID 25 (R): CB 32.780 32.780 32.036 0.744 RESID 25 (R): H 7.695 7.695 7.617 0.078 RESID 26 (V): N 124.995 124.995 127.387 -2.392 RESID 26 (V): HA 4.750 4.750 4.445 0.305 RESID 26 (V): C 175.248 175.248 176.363 -1.115 RESID 26 (V): CA 62.247 62.247 63.770 -1.523 RESID 26 (V): CB 33.016 33.016 32.154 0.862 RESID 26 (V): H 8.570 8.570 8.712 -0.142 RESID 27 (Y): N 121.587 121.587 122.350 -0.763 RESID 27 (Y): HA 4.931 4.931 4.522 0.409 RESID 27 (Y): C 170.738 170.738 173.101 -2.363 RESID 27 (Y): CA 55.484 55.484 56.034 -0.550 RESID 27 (Y): CB 39.898 39.898 39.827 0.071 RESID 27 (Y): H 8.756 8.756 8.950 -0.194 RESID 28 (Y): N 117.065 117.065 117.621 -0.556 RESID 28 (Y): HA 5.279 5.279 5.101 0.178 RESID 28 (Y): C 174.276 174.276 174.723 -0.447 RESID 28 (Y): CA 57.193 57.193 56.336 0.857 RESID 28 (Y): CB 41.315 41.315 40.307 1.008 RESID 28 (Y): H 9.024 9.024 8.360 0.664 RESID 29 (F): N 124.816 124.816 122.702 2.114 RESID 29 (F): HA 5.625 5.625 5.106 0.518 RESID 29 (F): C 172.638 172.638 173.292 -0.654 RESID 29 (F): CA 55.977 55.977 56.005 -0.028 RESID 29 (F): CB 44.449 44.449 42.867 1.581 RESID 29 (F): H 9.442 9.442 9.494 -0.052 RESID 30 (N): N 128.938 128.938 126.405 2.533 RESID 30 (N): HA 4.450 4.450 4.302 0.148 RESID 30 (N): C 174.648 174.648 174.766 -0.118 RESID 30 (N): CA 50.619 50.619 51.148 -0.529 RESID 30 (N): CB 38.193 38.193 38.297 -0.104 RESID 30 (N): H 8.123 8.123 8.561 -0.438 RESID 31 (H): N 121.514 121.514 121.510 0.004 RESID 31 (H): HA 4.110 4.110 4.018 0.092 RESID 31 (H): C 176.224 176.224 175.717 0.507 RESID 31 (H): CA 57.889 57.889 57.240 0.649 RESID 31 (H): CB 30.487 30.487 29.363 1.124 RESID 31 (H): H 8.201 8.201 7.708 0.493 RESID 32 (I): N 121.479 121.479 120.025 1.454 RESID 32 (I): HA 3.852 3.852 3.954 -0.102 RESID 32 (I): C 178.171 178.171 176.973 1.198 RESID 32 (I): CA 63.409 63.409 62.513 0.896 RESID 32 (I): CB 37.191 37.191 38.691 -1.500 RESID 32 (I): H 8.260 8.260 7.963 0.297 RESID 33 (T): N 107.936 107.936 112.631 -4.695 RESID 33 (T): HA 4.106 4.106 4.433 -0.327 RESID 33 (T): C 176.108 176.108 174.205 1.903 RESID 33 (T): CA 61.293 61.293 61.221 0.072 RESID 33 (T): CB 70.098 70.098 69.714 0.384 RESID 33 (T): H 7.424 7.424 8.133 -0.710 RESID 34 (N): N 118.213 118.213 118.983 -0.770 RESID 34 (N): HA 4.131 4.131 4.573 -0.442 RESID 34 (N): C 173.368 173.368 173.794 -0.426 RESID 34 (N): CA 55.065 55.065 54.374 0.690 RESID 34 (N): CB 37.599 37.599 37.461 0.138 RESID 34 (N): H 8.088 8.088 7.798 0.290 RESID 35 (A): N 121.789 121.789 121.531 0.258 RESID 35 (A): HA 4.454 4.454 4.659 -0.205 RESID 35 (A): C 175.462 175.462 175.674 -0.212 RESID 35 (A): CA 52.112 52.112 50.994 1.118 RESID 35 (A): CB 20.897 20.897 20.986 -0.089 RESID 35 (A): H 7.142 7.142 7.288 -0.146 RESID 36 (S): N 112.101 112.101 118.285 -6.184 RESID 36 (S): HA 6.041 6.041 5.676 0.365 RESID 36 (S): C 174.028 174.028 173.316 0.712 RESID 36 (S): CA 56.962 56.962 57.322 -0.360 RESID 36 (S): CB 66.789 66.789 66.184 0.605 RESID 36 (S): H 8.290 8.290 8.672 -0.382 RESID 37 (Q): N 116.631 116.631 119.957 -3.326 RESID 37 (Q): HA 4.856 4.856 4.453 0.403 RESID 37 (Q): C 174.644 174.644 175.018 -0.374 RESID 37 (Q): CA 54.723 54.723 55.181 -0.459 RESID 37 (Q): CB 32.099 32.099 30.426 1.673 RESID 37 (Q): H 9.377 9.377 9.184 0.193 RESID 38 (W): N 120.543 120.543 120.188 0.355 RESID 38 (W): HA 5.025 5.025 4.486 0.539 RESID 38 (W): C 177.164 177.164 175.986 1.178 RESID 38 (W): CA 58.855 58.855 57.150 1.705 RESID 38 (W): CB 30.786 30.786 29.336 1.450 RESID 38 (W): H 8.631 8.631 7.671 0.960 RESID 39 (E): N 117.041 117.041 121.524 -4.483 RESID 39 (E): HA 4.416 4.416 4.439 -0.023 RESID 39 (E): C 175.723 175.723 176.369 -0.646 RESID 39 (E): CA 55.965 55.965 55.653 0.312 RESID 39 (E): CB 30.292 30.292 30.006 0.286 RESID 39 (E): H 8.129 8.129 7.911 0.218 RESID 40 (R): N 125.150 125.150 126.816 -1.666 RESID 40 (R): HA 2.647 2.647 3.663 -1.016 RESID 40 (R): C 174.617 174.617 174.919 -0.302 RESID 40 (R): CA 54.192 54.192 55.712 -1.520 RESID 40 (R): CB 30.062 30.062 29.957 0.105 RESID 40 (R): H 8.535 8.535 8.622 -0.087 RESID 41 (P): HA 3.926 3.926 4.105 -0.179 RESID 41 (P): C 175.438 175.438 175.305 0.133 RESID 41 (P): CA 61.917 61.917 62.172 -0.255 RESID 41 (P): CB 31.366 31.366 31.670 -0.304 RESID 42 (S): N 115.552 115.552 115.012 0.540 RESID 42 (S): HA 4.323 4.323 4.482 -0.159 RESID 42 (S): C 173.810 173.810 172.810 1.000 RESID 42 (S): CA 57.902 57.902 58.314 -0.412 RESID 42 (S): CB 64.522 64.522 62.815 1.707 RESID 42 (S): H 8.196 8.196 8.272 -0.076 N HA C CA CB H RESID 3 (E): 1.627 -0.374 0.650 1.098 -1.992 0.441 RESID 4 (H): 2.411 -0.151 0.726 0.105 -0.183 -0.242 RESID 5 (M): 0.517 -0.223 0.557 0.651 -0.054 0.037 RESID 6 (A): -3.730 -0.425 0.513 0.989 0.765 -0.405 RESID 7 (D): -3.534 0.103 -0.769 -1.898 -0.468 0.070 RESID 8 (E): 2.768 0.118 -0.594 -1.345 1.695 -0.433 RESID 9 (E): 2.523 -0.001 -0.785 -0.584 1.467 0.472 RESID 10 (K): 5.411 0.154 -0.489 0.175 0.570 0.773 RESID 11 (L): 3.419 0.723 -1.625 -1.077 1.519 1.218 RESID 12 (P): ----- 0.200 ----- 0.561 -1.215 ----- RESID 13 (P): ----- 0.065 -0.554 0.332 0.573 ----- RESID 14 (G): 1.030 ----- -0.689 0.471 ----- 0.210 RESID 15 (W): -2.873 0.235 0.507 0.825 1.277 -0.605 RESID 16 (E): 0.536 0.184 -0.774 -0.224 0.668 0.719 RESID 17 (K): -1.309 -0.097 -0.491 0.183 1.824 -0.016 RESID 18 (R): 1.539 -0.136 -0.487 0.528 0.575 -0.064 RESID 19 (M): -1.463 -0.167 1.756 -0.060 -2.343 -0.083 RESID 20 (S): 2.310 0.244 0.314 -0.398 -0.686 -0.025 RESID 21 (R): ----- -0.011 ----- 0.025 0.792 ----- RESID 22 (S): ----- 0.138 ----- -0.723 -0.632 ----- RESID 23 (S): ----- 0.085 0.766 0.036 0.105 ----- RESID 24 (G): 0.536 ----- -0.612 0.516 ----- -0.286 RESID 25 (R): -0.800 -0.174 0.543 2.056 0.744 0.078 RESID 26 (V): -2.392 0.305 -1.115 -1.523 0.862 -0.142 RESID 27 (Y): -0.763 0.409 -2.363 -0.550 0.071 -0.194 RESID 28 (Y): -0.556 0.178 -0.447 0.857 1.008 0.664 RESID 29 (F): 2.114 0.518 -0.654 -0.028 1.581 -0.052 RESID 30 (N): 2.533 0.148 -0.118 -0.529 -0.104 -0.438 RESID 31 (H): 0.004 0.092 0.507 0.649 1.124 0.493 RESID 32 (I): 1.454 -0.102 1.198 0.896 -1.500 0.297 RESID 33 (T): -4.695 -0.327 1.903 0.072 0.384 -0.710 RESID 34 (N): -0.770 -0.442 -0.426 0.690 0.138 0.290 RESID 35 (A): 0.258 -0.205 -0.212 1.118 -0.089 -0.146 RESID 36 (S): -6.184 0.365 0.712 -0.360 0.605 -0.382 RESID 37 (Q): -3.326 0.403 -0.374 -0.459 1.673 0.193 RESID 38 (W): 0.355 0.539 1.178 1.705 1.450 0.960 RESID 39 (E): -4.483 -0.023 -0.646 0.312 0.286 0.218 RESID 40 (R): -1.666 -1.016 -0.302 -1.520 0.105 -0.087 RESID 41 (P): ----- -0.179 0.133 -0.255 -0.304 ----- RESID 42 (S): 0.540 -0.159 1.000 -0.412 1.707 -0.076 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 34 Average Difference: 0.196 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 43 Average Difference: -0.037 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 38 Average Difference: 0.016 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 41 Average Difference: -0.098 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 39 Average Difference: -0.352 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 34 Average Difference: -0.081 +/- 0.445 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.790 -0.434 RESID 2 (L): C 177.736 177.736 176.739 0.997 RESID 2 (L): CA 55.618 55.618 55.469 0.149 RESID 2 (L): CB 42.281 42.281 42.380 -0.099 RESID 3 (E): N 121.428 121.428 120.616 0.812 RESID 3 (E): HA 4.242 4.242 4.622 -0.380 RESID 3 (E): C 176.304 176.304 178.127 -1.823 RESID 3 (E): CA 57.140 57.140 56.336 0.804 RESID 3 (E): CB 29.773 29.773 30.002 -0.229 RESID 3 (E): H 8.891 8.891 8.498 0.393 RESID 4 (H): N 120.267 120.267 118.862 1.405 RESID 4 (H): HA 4.613 4.613 4.559 0.054 RESID 4 (H): C 175.467 175.467 175.952 -0.485 RESID 4 (H): CA 56.692 56.692 57.439 -0.747 RESID 4 (H): CB 30.899 30.899 29.707 1.192 RESID 4 (H): H 8.286 8.286 8.596 -0.310 RESID 5 (M): N 122.179 122.179 121.299 0.880 RESID 5 (M): HA 4.472 4.472 4.418 0.054 RESID 5 (M): C 175.831 175.831 176.184 -0.353 RESID 5 (M): CA 55.348 55.348 56.067 -0.719 RESID 5 (M): CB 32.911 32.911 32.109 0.802 RESID 5 (M): H 8.224 8.224 7.690 0.534 RESID 6 (A): N 125.265 125.265 122.010 3.255 RESID 6 (A): HA 4.304 4.304 4.319 -0.015 RESID 6 (A): C 177.596 177.596 177.261 0.335 RESID 6 (A): CA 52.679 52.679 52.116 0.563 RESID 6 (A): CB 19.297 19.297 17.233 2.064 RESID 6 (A): H 8.372 8.372 8.067 0.305 RESID 7 (D): N 119.846 119.846 119.875 -0.029 RESID 7 (D): HA 4.599 4.599 4.595 0.004 RESID 7 (D): C 176.400 176.400 177.519 -1.119 RESID 7 (D): CA 54.597 54.597 55.518 -0.921 RESID 7 (D): CB 41.252 41.252 41.073 0.179 RESID 7 (D): H 8.382 8.382 7.983 0.399 RESID 8 (E): N 121.200 121.200 119.580 1.620 RESID 8 (E): HA 4.283 4.283 4.040 0.243 RESID 8 (E): C 176.564 176.564 177.066 -0.502 RESID 8 (E): CA 56.791 56.791 58.110 -1.319 RESID 8 (E): CB 30.359 30.359 28.949 1.410 RESID 8 (E): H 8.417 8.417 8.108 0.309 RESID 9 (E): N 121.984 121.984 118.778 3.206 RESID 9 (E): HA 4.255 4.255 4.239 0.016 RESID 9 (E): C 176.217 176.217 177.277 -1.060 RESID 9 (E): CA 56.528 56.528 57.105 -0.577 RESID 9 (E): CB 30.424 30.424 29.252 1.172 RESID 9 (E): H 8.425 8.425 8.027 0.398 RESID 10 (K): N 123.894 123.894 118.925 4.969 RESID 10 (K): HA 4.322 4.322 4.212 0.110 RESID 10 (K): C 176.274 176.274 176.501 -0.227 RESID 10 (K): CA 56.401 56.401 55.667 0.734 RESID 10 (K): CB 32.607 32.607 31.959 0.648 RESID 10 (K): H 8.355 8.355 7.630 0.725 RESID 11 (L): N 125.448 125.448 121.385 4.063 RESID 11 (L): HA 4.708 4.708 3.978 0.730 RESID 11 (L): C 174.153 174.153 175.553 -1.400 RESID 11 (L): CA 52.660 52.660 53.622 -0.962 RESID 11 (L): CB 42.469 42.469 40.540 1.929 RESID 11 (L): H 8.631 8.631 7.663 0.968 RESID 12 (P): HA 4.889 4.889 4.692 0.197 RESID 12 (P): CA 61.545 61.545 60.991 0.554 RESID 12 (P): CB 29.837 29.837 30.954 -1.117 RESID 13 (P): HA 4.382 4.382 4.353 0.029 RESID 13 (P): C 177.066 177.066 177.900 -0.834 RESID 13 (P): CA 64.387 64.387 63.850 0.537 RESID 13 (P): CB 31.992 31.992 31.495 0.497 RESID 14 (G): N 111.904 111.904 110.668 1.236 RESID 14 (G): C 172.895 172.895 173.535 -0.640 RESID 14 (G): CA 44.983 44.983 44.446 0.537 RESID 14 (G): H 8.792 8.792 8.628 0.164 RESID 15 (W): N 117.202 117.202 120.307 -3.105 RESID 15 (W): HA 5.325 5.325 4.894 0.431 RESID 15 (W): C 176.565 176.565 175.692 0.873 RESID 15 (W): CA 57.194 57.194 56.996 0.198 RESID 15 (W): CB 32.583 32.583 30.919 1.664 RESID 15 (W): H 7.403 7.403 7.842 -0.439 RESID 16 (E): N 120.928 120.928 119.897 1.031 RESID 16 (E): HA 4.879 4.879 4.611 0.268 RESID 16 (E): C 174.084 174.084 175.055 -0.971 RESID 16 (E): CA 54.808 54.808 55.579 -0.771 RESID 16 (E): CB 34.707 34.707 32.834 1.873 RESID 16 (E): H 9.855 9.855 8.412 1.443 RESID 17 (K): N 125.558 125.558 126.821 -1.263 RESID 17 (K): HA 4.457 4.457 4.578 -0.121 RESID 17 (K): C 175.463 175.463 176.306 -0.843 RESID 17 (K): CA 56.121 56.121 56.748 -0.627 RESID 17 (K): CB 34.015 34.015 31.663 2.352 RESID 17 (K): H 8.981 8.981 8.763 0.218 RESID 18 (R): N 126.826 126.826 125.035 1.791 RESID 18 (R): HA 4.473 4.473 4.770 -0.297 RESID 18 (R): C 173.197 173.197 174.001 -0.804 RESID 18 (R): CA 54.534 54.534 53.822 0.712 RESID 18 (R): CB 34.633 34.633 34.173 0.460 RESID 18 (R): H 8.823 8.823 8.661 0.162 RESID 19 (M): N 117.434 117.434 118.746 -1.312 RESID 19 (M): HA 4.948 4.948 5.087 -0.139 RESID 19 (M): C 176.693 176.693 174.871 1.822 RESID 19 (M): CA 54.110 54.110 53.948 0.162 RESID 19 (M): CB 34.442 34.442 36.998 -2.556 RESID 19 (M): H 8.257 8.257 8.307 -0.050 RESID 20 (S): N 121.115 121.115 118.596 2.519 RESID 20 (S): HA 4.788 4.788 4.575 0.213 RESID 20 (S): C 176.191 176.191 175.557 0.634 RESID 20 (S): CA 57.775 57.775 58.376 -0.601 RESID 20 (S): CB 63.433 63.433 64.277 -0.844 RESID 20 (S): H 9.065 9.065 9.049 0.016 RESID 21 (R): HA 4.199 4.199 4.126 0.073 RESID 21 (R): CA 58.504 58.504 58.349 0.155 RESID 21 (R): CB 30.032 30.032 29.904 0.128 RESID 22 (S): HA 4.418 4.418 4.259 0.159 RESID 22 (S): CA 59.979 59.979 60.674 -0.695 RESID 22 (S): CB 62.892 62.892 63.310 -0.418 RESID 23 (S): HA 4.672 4.672 4.585 0.087 RESID 23 (S): C 175.707 175.707 174.359 1.348 RESID 23 (S): CA 58.279 58.279 58.435 -0.156 RESID 23 (S): CB 65.694 65.694 65.204 0.490 RESID 24 (G): N 112.205 112.205 111.235 0.970 RESID 24 (G): C 173.424 173.424 173.485 -0.061 RESID 24 (G): CA 46.317 46.317 45.042 1.275 RESID 24 (G): H 8.170 8.170 8.315 -0.145 RESID 25 (R): N 119.359 119.359 121.132 -1.773 RESID 25 (R): HA 4.514 4.514 4.592 -0.078 RESID 25 (R): C 176.089 176.089 176.020 0.069 RESID 25 (R): CA 56.111 56.111 54.672 1.439 RESID 25 (R): CB 32.780 32.780 30.793 1.987 RESID 25 (R): H 7.695 7.695 7.774 -0.079 RESID 26 (V): N 124.995 124.995 126.580 -1.585 RESID 26 (V): HA 4.750 4.750 4.315 0.435 RESID 26 (V): C 175.248 175.248 176.096 -0.848 RESID 26 (V): CA 62.247 62.247 62.978 -0.731 RESID 26 (V): CB 33.016 33.016 31.833 1.183 RESID 26 (V): H 8.570 8.570 8.706 -0.136 RESID 27 (Y): N 121.587 121.587 121.793 -0.206 RESID 27 (Y): HA 4.931 4.931 4.744 0.187 RESID 27 (Y): C 170.738 170.738 172.922 -2.184 RESID 27 (Y): CA 55.484 55.484 56.042 -0.558 RESID 27 (Y): CB 39.898 39.898 39.723 0.175 RESID 27 (Y): H 8.756 8.756 8.906 -0.150 RESID 28 (Y): N 117.065 117.065 117.795 -0.730 RESID 28 (Y): HA 5.279 5.279 4.886 0.393 RESID 28 (Y): C 174.276 174.276 174.976 -0.700 RESID 28 (Y): CA 57.193 57.193 56.642 0.551 RESID 28 (Y): CB 41.315 41.315 40.032 1.284 RESID 28 (Y): H 9.024 9.024 8.310 0.714 RESID 29 (F): N 124.816 124.816 123.338 1.478 RESID 29 (F): HA 5.625 5.625 4.893 0.732 RESID 29 (F): C 172.638 172.638 173.176 -0.538 RESID 29 (F): CA 55.977 55.977 55.937 0.040 RESID 29 (F): CB 44.449 44.449 42.256 2.193 RESID 29 (F): H 9.442 9.442 8.943 0.499 RESID 30 (N): N 128.938 128.938 126.991 1.947 RESID 30 (N): HA 4.450 4.450 4.269 0.181 RESID 30 (N): C 174.648 174.648 175.245 -0.597 RESID 30 (N): CA 50.619 50.619 51.207 -0.588 RESID 30 (N): CB 38.193 38.193 37.736 0.457 RESID 30 (N): H 8.123 8.123 8.441 -0.318 RESID 31 (H): N 121.514 121.514 121.986 -0.472 RESID 31 (H): HA 4.110 4.110 4.235 -0.125 RESID 31 (H): C 176.224 176.224 175.813 0.411 RESID 31 (H): CA 57.889 57.889 57.259 0.630 RESID 31 (H): CB 30.487 30.487 29.334 1.153 RESID 31 (H): H 8.201 8.201 7.847 0.354 RESID 32 (I): N 121.479 121.479 120.351 1.128 RESID 32 (I): HA 3.852 3.852 3.897 -0.045 RESID 32 (I): C 178.171 178.171 177.008 1.163 RESID 32 (I): CA 63.409 63.409 62.718 0.691 RESID 32 (I): CB 37.191 37.191 38.440 -1.249 RESID 32 (I): H 8.260 8.260 7.869 0.391 RESID 33 (T): N 107.936 107.936 112.939 -5.003 RESID 33 (T): HA 4.106 4.106 4.297 -0.191 RESID 33 (T): C 176.108 176.108 174.554 1.554 RESID 33 (T): CA 61.293 61.293 61.328 -0.035 RESID 33 (T): CB 70.098 70.098 69.381 0.717 RESID 33 (T): H 7.424 7.424 7.758 -0.334 RESID 34 (N): N 118.213 118.213 119.874 -1.661 RESID 34 (N): HA 4.131 4.131 4.483 -0.352 RESID 34 (N): C 173.368 173.368 173.389 -0.021 RESID 34 (N): CA 55.065 55.065 54.427 0.638 RESID 34 (N): CB 37.599 37.599 37.141 0.458 RESID 34 (N): H 8.088 8.088 7.866 0.222 RESID 35 (A): N 121.789 121.789 121.705 0.084 RESID 35 (A): HA 4.454 4.454 4.682 -0.228 RESID 35 (A): C 175.462 175.462 175.631 -0.169 RESID 35 (A): CA 52.112 52.112 50.971 1.141 RESID 35 (A): CB 20.897 20.897 21.255 -0.358 RESID 35 (A): H 7.142 7.142 7.348 -0.206 RESID 36 (S): N 112.101 112.101 118.575 -6.474 RESID 36 (S): HA 6.041 6.041 5.574 0.467 RESID 36 (S): C 174.028 174.028 173.584 0.444 RESID 36 (S): CA 56.962 56.962 57.151 -0.189 RESID 36 (S): CB 66.789 66.789 65.841 0.948 RESID 36 (S): H 8.290 8.290 8.530 -0.240 RESID 37 (Q): N 116.631 116.631 121.031 -4.400 RESID 37 (Q): HA 4.856 4.856 4.476 0.380 RESID 37 (Q): C 174.644 174.644 175.161 -0.517 RESID 37 (Q): CA 54.723 54.723 55.189 -0.466 RESID 37 (Q): CB 32.099 32.099 30.448 1.651 RESID 37 (Q): H 9.377 9.377 9.165 0.212 RESID 38 (W): N 120.543 120.543 118.663 1.880 RESID 38 (W): HA 5.025 5.025 4.468 0.557 RESID 38 (W): C 177.164 177.164 175.926 1.238 RESID 38 (W): CA 58.855 58.855 56.923 1.932 RESID 38 (W): CB 30.786 30.786 29.179 1.607 RESID 38 (W): H 8.631 8.631 7.932 0.699 RESID 39 (E): N 117.041 117.041 120.702 -3.661 RESID 39 (E): HA 4.416 4.416 4.443 -0.027 RESID 39 (E): C 175.723 175.723 176.492 -0.769 RESID 39 (E): CA 55.965 55.965 56.246 -0.281 RESID 39 (E): CB 30.292 30.292 29.856 0.436 RESID 39 (E): H 8.129 8.129 7.978 0.151 RESID 40 (R): N 125.150 125.150 126.034 -0.884 RESID 40 (R): HA 2.647 2.647 4.037 -1.390 RESID 40 (R): C 174.617 174.617 175.159 -0.542 RESID 40 (R): CA 54.192 54.192 55.293 -1.101 RESID 40 (R): CB 30.062 30.062 29.441 0.621 RESID 40 (R): H 8.535 8.535 8.575 -0.040 RESID 41 (P): HA 3.926 3.926 4.165 -0.239 RESID 41 (P): C 175.438 175.438 175.783 -0.345 RESID 41 (P): CA 61.917 61.917 62.139 -0.222 RESID 41 (P): CB 31.366 31.366 31.539 -0.173 RESID 42 (S): N 115.552 115.552 111.599 3.953 RESID 42 (S): HA 4.323 4.323 4.466 -0.143 RESID 42 (S): C 173.810 173.810 174.150 -0.340 RESID 42 (S): CA 57.902 57.902 57.715 0.187 RESID 42 (S): CB 64.522 64.522 63.845 0.677 RESID 42 (S): H 8.196 8.196 8.033 0.163 N HA C CA CB H RESID 3 (E): 0.812 -0.380 -1.823 0.804 -0.229 0.393 RESID 4 (H): 1.405 0.054 -0.485 -0.747 1.192 -0.310 RESID 5 (M): 0.880 0.054 -0.353 -0.719 0.802 0.534 RESID 6 (A): 3.255 -0.015 0.335 0.563 2.064 0.305 RESID 7 (D): -0.029 0.004 -1.119 -0.921 0.179 0.399 RESID 8 (E): 1.620 0.243 -0.502 -1.319 1.410 0.309 RESID 9 (E): 3.206 0.016 -1.060 -0.577 1.172 0.398 RESID 10 (K): 4.969 0.110 -0.227 0.734 0.648 0.725 RESID 11 (L): 4.063 0.730 -1.400 -0.962 1.929 0.968 RESID 12 (P): ----- 0.197 ----- 0.554 -1.117 ----- RESID 13 (P): ----- 0.029 -0.834 0.537 0.497 ----- RESID 14 (G): 1.236 ----- -0.640 0.537 ----- 0.164 RESID 15 (W): -3.105 0.431 0.873 0.198 1.664 -0.439 RESID 16 (E): 1.031 0.268 -0.971 -0.771 1.873 1.443 RESID 17 (K): -1.263 -0.121 -0.843 -0.627 2.352 0.218 RESID 18 (R): 1.791 -0.297 -0.804 0.712 0.460 0.162 RESID 19 (M): -1.312 -0.139 1.822 0.162 -2.556 -0.050 RESID 20 (S): 2.519 0.213 0.634 -0.601 -0.844 0.016 RESID 21 (R): ----- 0.073 ----- 0.155 0.128 ----- RESID 22 (S): ----- 0.159 ----- -0.695 -0.418 ----- RESID 23 (S): ----- 0.087 1.348 -0.156 0.490 ----- RESID 24 (G): 0.970 ----- -0.061 1.275 ----- -0.145 RESID 25 (R): -1.773 -0.078 0.069 1.439 1.987 -0.079 RESID 26 (V): -1.585 0.435 -0.848 -0.731 1.183 -0.136 RESID 27 (Y): -0.206 0.187 -2.184 -0.558 0.175 -0.150 RESID 28 (Y): -0.730 0.393 -0.700 0.551 1.284 0.714 RESID 29 (F): 1.478 0.732 -0.538 0.040 2.193 0.499 RESID 30 (N): 1.947 0.181 -0.597 -0.588 0.457 -0.318 RESID 31 (H): -0.472 -0.125 0.411 0.630 1.153 0.354 RESID 32 (I): 1.128 -0.045 1.163 0.691 -1.249 0.391 RESID 33 (T): -5.003 -0.191 1.554 -0.035 0.717 -0.334 RESID 34 (N): -1.661 -0.352 -0.021 0.638 0.458 0.222 RESID 35 (A): 0.084 -0.228 -0.169 1.141 -0.358 -0.206 RESID 36 (S): -6.474 0.467 0.444 -0.189 0.948 -0.240 RESID 37 (Q): -4.400 0.380 -0.517 -0.466 1.651 0.212 RESID 38 (W): 1.880 0.557 1.238 1.932 1.607 0.699 RESID 39 (E): -3.661 -0.027 -0.769 -0.281 0.436 0.151 RESID 40 (R): -0.884 -1.390 -0.542 -1.101 0.621 -0.040 RESID 41 (P): ----- -0.239 -0.345 -0.222 -0.173 ----- RESID 42 (S): 3.953 -0.143 -0.340 0.187 0.677 0.163 DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 34 Average Difference: -0.167 +/- 2.636 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 43 Average Difference: -0.068 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 38 Average Difference: 0.205 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 0.748 ppm Count: 41 Average Difference: -0.033 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 39 Average Difference: -0.650 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 34 Average Difference: -0.206 +/- 0.408 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.671 -0.315 RESID 2 (L): C 177.736 177.736 175.701 2.035 RESID 2 (L): CA 55.618 55.618 54.819 0.799 RESID 2 (L): CB 42.281 42.281 42.704 -0.423 RESID 3 (E): N 121.428 121.428 124.813 -3.385 RESID 3 (E): HA 4.242 4.242 4.733 -0.491 RESID 3 (E): C 176.304 176.304 175.558 0.746 RESID 3 (E): CA 57.140 57.140 55.200 1.940 RESID 3 (E): CB 29.773 29.773 30.912 -1.139 RESID 3 (E): H 8.891 8.891 8.384 0.507 RESID 4 (H): N 120.267 120.267 119.066 1.201 RESID 4 (H): HA 4.613 4.613 4.476 0.137 RESID 4 (H): C 175.467 175.467 174.674 0.793 RESID 4 (H): CA 56.692 56.692 56.412 0.280 RESID 4 (H): CB 30.899 30.899 30.019 0.880 RESID 4 (H): H 8.286 8.286 8.625 -0.339 RESID 5 (M): N 122.179 122.179 116.447 5.732 RESID 5 (M): HA 4.472 4.472 4.824 -0.352 RESID 5 (M): C 175.831 175.831 175.495 0.336 RESID 5 (M): CA 55.348 55.348 54.360 0.988 RESID 5 (M): CB 32.911 32.911 32.368 0.543 RESID 5 (M): H 8.224 8.224 7.804 0.420 RESID 6 (A): N 125.265 125.265 128.855 -3.590 RESID 6 (A): HA 4.304 4.304 4.452 -0.148 RESID 6 (A): C 177.596 177.596 176.895 0.701 RESID 6 (A): CA 52.679 52.679 51.849 0.830 RESID 6 (A): CB 19.297 19.297 18.069 1.228 RESID 6 (A): H 8.372 8.372 8.770 -0.398 RESID 7 (D): N 119.846 119.846 120.644 -0.798 RESID 7 (D): HA 4.599 4.599 4.532 0.067 RESID 7 (D): C 176.400 176.400 177.413 -1.013 RESID 7 (D): CA 54.597 54.597 56.401 -1.804 RESID 7 (D): CB 41.252 41.252 41.336 -0.084 RESID 7 (D): H 8.382 8.382 8.144 0.238 RESID 8 (E): N 121.200 121.200 118.603 2.597 RESID 8 (E): HA 4.283 4.283 4.197 0.086 RESID 8 (E): C 176.564 176.564 176.975 -0.411 RESID 8 (E): CA 56.791 56.791 58.072 -1.281 RESID 8 (E): CB 30.359 30.359 29.490 0.869 RESID 8 (E): H 8.417 8.417 8.391 0.026 RESID 9 (E): N 121.984 121.984 118.962 3.022 RESID 9 (E): HA 4.255 4.255 4.293 -0.038 RESID 9 (E): C 176.217 176.217 176.273 -0.056 RESID 9 (E): CA 56.528 56.528 56.745 -0.217 RESID 9 (E): CB 30.424 30.424 28.607 1.817 RESID 9 (E): H 8.425 8.425 8.185 0.240 RESID 10 (K): N 123.894 123.894 118.658 5.236 RESID 10 (K): HA 4.322 4.322 4.419 -0.097 RESID 10 (K): C 176.274 176.274 176.003 0.271 RESID 10 (K): CA 56.401 56.401 55.173 1.228 RESID 10 (K): CB 32.607 32.607 32.719 -0.113 RESID 10 (K): H 8.355 8.355 7.519 0.836 RESID 11 (L): N 125.448 125.448 122.453 2.995 RESID 11 (L): HA 4.708 4.708 3.997 0.711 RESID 11 (L): C 174.153 174.153 175.728 -1.575 RESID 11 (L): CA 52.660 52.660 53.881 -1.221 RESID 11 (L): CB 42.469 42.469 40.863 1.606 RESID 11 (L): H 8.631 8.631 7.721 0.910 RESID 12 (P): HA 4.889 4.889 4.667 0.222 RESID 12 (P): CA 61.545 61.545 61.108 0.437 RESID 12 (P): CB 29.837 29.837 31.020 -1.183 RESID 13 (P): HA 4.382 4.382 4.325 0.057 RESID 13 (P): C 177.066 177.066 177.845 -0.779 RESID 13 (P): CA 64.387 64.387 63.745 0.642 RESID 13 (P): CB 31.992 31.992 31.671 0.322 RESID 14 (G): N 111.904 111.904 110.265 1.639 RESID 14 (G): C 172.895 172.895 173.539 -0.644 RESID 14 (G): CA 44.983 44.983 44.579 0.404 RESID 14 (G): H 8.792 8.792 8.740 0.052 RESID 15 (W): N 117.202 117.202 119.966 -2.764 RESID 15 (W): HA 5.325 5.325 5.050 0.275 RESID 15 (W): C 176.565 176.565 175.864 0.701 RESID 15 (W): CA 57.194 57.194 56.461 0.733 RESID 15 (W): CB 32.583 32.583 31.119 1.464 RESID 15 (W): H 7.403 7.403 7.879 -0.476 RESID 16 (E): N 120.928 120.928 121.785 -0.857 RESID 16 (E): HA 4.879 4.879 4.654 0.225 RESID 16 (E): C 174.084 174.084 175.265 -1.181 RESID 16 (E): CA 54.808 54.808 54.749 0.059 RESID 16 (E): CB 34.707 34.707 33.574 1.133 RESID 16 (E): H 9.855 9.855 8.744 1.111 RESID 17 (K): N 125.558 125.558 127.039 -1.481 RESID 17 (K): HA 4.457 4.457 4.722 -0.265 RESID 17 (K): C 175.463 175.463 176.178 -0.715 RESID 17 (K): CA 56.121 56.121 56.236 -0.115 RESID 17 (K): CB 34.015 34.015 32.029 1.986 RESID 17 (K): H 8.981 8.981 8.841 0.140 RESID 18 (R): N 126.826 126.826 124.977 1.849 RESID 18 (R): HA 4.473 4.473 4.645 -0.172 RESID 18 (R): C 173.197 173.197 173.693 -0.496 RESID 18 (R): CA 54.534 54.534 54.011 0.523 RESID 18 (R): CB 34.633 34.633 34.131 0.502 RESID 18 (R): H 8.823 8.823 8.981 -0.158 RESID 19 (M): N 117.434 117.434 119.194 -1.760 RESID 19 (M): HA 4.948 4.948 5.227 -0.279 RESID 19 (M): C 176.693 176.693 175.018 1.675 RESID 19 (M): CA 54.110 54.110 54.226 -0.116 RESID 19 (M): CB 34.442 34.442 36.721 -2.279 RESID 19 (M): H 8.257 8.257 8.398 -0.141 RESID 20 (S): N 121.115 121.115 119.994 1.121 RESID 20 (S): HA 4.788 4.788 4.440 0.348 RESID 20 (S): C 176.191 176.191 175.477 0.714 RESID 20 (S): CA 57.775 57.775 58.092 -0.317 RESID 20 (S): CB 63.433 63.433 63.751 -0.318 RESID 20 (S): H 9.065 9.065 9.279 -0.214 RESID 21 (R): HA 4.199 4.199 4.103 0.096 RESID 21 (R): CA 58.504 58.504 58.377 0.127 RESID 21 (R): CB 30.032 30.032 29.918 0.114 RESID 22 (S): HA 4.418 4.418 4.293 0.125 RESID 22 (S): CA 59.979 59.979 60.382 -0.403 RESID 22 (S): CB 62.892 62.892 63.298 -0.406 RESID 23 (S): HA 4.672 4.672 4.571 0.101 RESID 23 (S): C 175.707 175.707 174.190 1.517 RESID 23 (S): CA 58.279 58.279 58.313 -0.034 RESID 23 (S): CB 65.694 65.694 64.912 0.782 RESID 24 (G): N 112.205 112.205 111.641 0.564 RESID 24 (G): C 173.424 173.424 173.330 0.094 RESID 24 (G): CA 46.317 46.317 45.220 1.097 RESID 24 (G): H 8.170 8.170 8.351 -0.181 RESID 25 (R): N 119.359 119.359 120.498 -1.139 RESID 25 (R): HA 4.514 4.514 4.777 -0.263 RESID 25 (R): C 176.089 176.089 175.433 0.656 RESID 25 (R): CA 56.111 56.111 53.830 2.281 RESID 25 (R): CB 32.780 32.780 32.471 0.309 RESID 25 (R): H 7.695 7.695 7.632 0.063 RESID 26 (V): N 124.995 124.995 126.431 -1.436 RESID 26 (V): HA 4.750 4.750 4.629 0.121 RESID 26 (V): C 175.248 175.248 176.619 -1.371 RESID 26 (V): CA 62.247 62.247 62.948 -0.701 RESID 26 (V): CB 33.016 33.016 31.664 1.352 RESID 26 (V): H 8.570 8.570 8.704 -0.134 RESID 27 (Y): N 121.587 121.587 122.426 -0.839 RESID 27 (Y): HA 4.931 4.931 4.547 0.384 RESID 27 (Y): C 170.738 170.738 172.864 -2.126 RESID 27 (Y): CA 55.484 55.484 55.775 -0.291 RESID 27 (Y): CB 39.898 39.898 39.521 0.377 RESID 27 (Y): H 8.756 8.756 9.151 -0.395 RESID 28 (Y): N 117.065 117.065 117.737 -0.672 RESID 28 (Y): HA 5.279 5.279 5.169 0.110 RESID 28 (Y): C 174.276 174.276 174.692 -0.416 RESID 28 (Y): CA 57.193 57.193 56.033 1.160 RESID 28 (Y): CB 41.315 41.315 40.173 1.141 RESID 28 (Y): H 9.024 9.024 8.318 0.706 RESID 29 (F): N 124.816 124.816 122.996 1.820 RESID 29 (F): HA 5.625 5.625 4.901 0.724 RESID 29 (F): C 172.638 172.638 173.473 -0.835 RESID 29 (F): CA 55.977 55.977 56.028 -0.051 RESID 29 (F): CB 44.449 44.449 42.326 2.123 RESID 29 (F): H 9.442 9.442 9.529 -0.087 RESID 30 (N): N 128.938 128.938 127.482 1.456 RESID 30 (N): HA 4.450 4.450 4.210 0.240 RESID 30 (N): C 174.648 174.648 174.806 -0.158 RESID 30 (N): CA 50.619 50.619 51.356 -0.737 RESID 30 (N): CB 38.193 38.193 37.358 0.835 RESID 30 (N): H 8.123 8.123 8.411 -0.288 RESID 31 (H): N 121.514 121.514 120.797 0.717 RESID 31 (H): HA 4.110 4.110 3.669 0.441 RESID 31 (H): C 176.224 176.224 175.799 0.425 RESID 31 (H): CA 57.889 57.889 57.365 0.524 RESID 31 (H): CB 30.487 30.487 29.102 1.385 RESID 31 (H): H 8.201 8.201 7.872 0.329 RESID 32 (I): N 121.479 121.479 120.031 1.448 RESID 32 (I): HA 3.852 3.852 3.842 0.010 RESID 32 (I): C 178.171 178.171 177.008 1.163 RESID 32 (I): CA 63.409 63.409 62.712 0.697 RESID 32 (I): CB 37.191 37.191 38.580 -1.389 RESID 32 (I): H 8.260 8.260 7.593 0.667 RESID 33 (T): N 107.936 107.936 112.292 -4.356 RESID 33 (T): HA 4.106 4.106 4.262 -0.156 RESID 33 (T): C 176.108 176.108 174.779 1.329 RESID 33 (T): CA 61.293 61.293 61.500 -0.207 RESID 33 (T): CB 70.098 70.098 69.621 0.477 RESID 33 (T): H 7.424 7.424 7.720 -0.296 RESID 34 (N): N 118.213 118.213 118.851 -0.638 RESID 34 (N): HA 4.131 4.131 4.532 -0.401 RESID 34 (N): C 173.368 173.368 173.244 0.124 RESID 34 (N): CA 55.065 55.065 54.337 0.728 RESID 34 (N): CB 37.599 37.599 37.618 -0.020 RESID 34 (N): H 8.088 8.088 8.081 0.007 RESID 35 (A): N 121.789 121.789 121.935 -0.146 RESID 35 (A): HA 4.454 4.454 4.720 -0.266 RESID 35 (A): C 175.462 175.462 175.521 -0.059 RESID 35 (A): CA 52.112 52.112 50.885 1.227 RESID 35 (A): CB 20.897 20.897 20.967 -0.070 RESID 35 (A): H 7.142 7.142 7.269 -0.127 RESID 36 (S): N 112.101 112.101 118.373 -6.272 RESID 36 (S): HA 6.041 6.041 5.541 0.500 RESID 36 (S): C 174.028 174.028 173.348 0.680 RESID 36 (S): CA 56.962 56.962 57.317 -0.355 RESID 36 (S): CB 66.789 66.789 65.780 1.009 RESID 36 (S): H 8.290 8.290 8.699 -0.409 RESID 37 (Q): N 116.631 116.631 120.596 -3.965 RESID 37 (Q): HA 4.856 4.856 4.424 0.432 RESID 37 (Q): C 174.644 174.644 174.738 -0.094 RESID 37 (Q): CA 54.723 54.723 54.770 -0.047 RESID 37 (Q): CB 32.099 32.099 30.474 1.625 RESID 37 (Q): H 9.377 9.377 9.140 0.237 RESID 38 (W): N 120.543 120.543 119.079 1.464 RESID 38 (W): HA 5.025 5.025 4.457 0.568 RESID 38 (W): C 177.164 177.164 175.830 1.334 RESID 38 (W): CA 58.855 58.855 55.965 2.890 RESID 38 (W): CB 30.786 30.786 29.262 1.524 RESID 38 (W): H 8.631 8.631 7.652 0.979 RESID 39 (E): N 117.041 117.041 120.795 -3.754 RESID 39 (E): HA 4.416 4.416 4.399 0.017 RESID 39 (E): C 175.723 175.723 176.359 -0.636 RESID 39 (E): CA 55.965 55.965 55.782 0.183 RESID 39 (E): CB 30.292 30.292 30.032 0.260 RESID 39 (E): H 8.129 8.129 7.728 0.401 RESID 40 (R): N 125.150 125.150 127.520 -2.370 RESID 40 (R): HA 2.647 2.647 3.869 -1.222 RESID 40 (R): C 174.617 174.617 174.723 -0.106 RESID 40 (R): CA 54.192 54.192 54.759 -0.567 RESID 40 (R): CB 30.062 30.062 29.657 0.405 RESID 40 (R): H 8.535 8.535 8.567 -0.032 RESID 41 (P): HA 3.926 3.926 4.137 -0.211 RESID 41 (P): C 175.438 175.438 175.354 0.084 RESID 41 (P): CA 61.917 61.917 62.015 -0.098 RESID 41 (P): CB 31.366 31.366 31.647 -0.281 RESID 42 (S): N 115.552 115.552 112.702 2.850 RESID 42 (S): HA 4.323 4.323 4.499 -0.176 RESID 42 (S): C 173.810 173.810 174.066 -0.256 RESID 42 (S): CA 57.902 57.902 57.876 0.026 RESID 42 (S): CB 64.522 64.522 63.181 1.341 RESID 42 (S): H 8.196 8.196 8.175 0.021 N HA C CA CB H RESID 3 (E): -3.385 -0.491 0.746 1.940 -1.139 0.507 RESID 4 (H): 1.201 0.137 0.793 0.280 0.880 -0.339 RESID 5 (M): 5.732 -0.352 0.336 0.988 0.543 0.420 RESID 6 (A): -3.590 -0.148 0.701 0.830 1.228 -0.398 RESID 7 (D): -0.798 0.067 -1.013 -1.804 -0.084 0.238 RESID 8 (E): 2.597 0.086 -0.411 -1.281 0.869 0.026 RESID 9 (E): 3.022 -0.038 -0.056 -0.217 1.817 0.240 RESID 10 (K): 5.236 -0.097 0.271 1.228 -0.113 0.836 RESID 11 (L): 2.995 0.711 -1.575 -1.221 1.606 0.910 RESID 12 (P): ----- 0.222 ----- 0.437 -1.183 ----- RESID 13 (P): ----- 0.057 -0.779 0.642 0.322 ----- RESID 14 (G): 1.639 ----- -0.644 0.404 ----- 0.052 RESID 15 (W): -2.764 0.275 0.701 0.733 1.464 -0.476 RESID 16 (E): -0.857 0.225 -1.181 0.059 1.133 1.111 RESID 17 (K): -1.481 -0.265 -0.715 -0.115 1.986 0.140 RESID 18 (R): 1.849 -0.172 -0.496 0.523 0.502 -0.158 RESID 19 (M): -1.760 -0.279 1.675 -0.116 -2.279 -0.141 RESID 20 (S): 1.121 0.348 0.714 -0.317 -0.318 -0.214 RESID 21 (R): ----- 0.096 ----- 0.127 0.114 ----- RESID 22 (S): ----- 0.125 ----- -0.403 -0.406 ----- RESID 23 (S): ----- 0.101 1.517 -0.034 0.782 ----- RESID 24 (G): 0.564 ----- 0.094 1.097 ----- -0.181 RESID 25 (R): -1.139 -0.263 0.656 2.281 0.309 0.063 RESID 26 (V): -1.436 0.121 -1.371 -0.701 1.352 -0.134 RESID 27 (Y): -0.839 0.384 -2.126 -0.291 0.377 -0.395 RESID 28 (Y): -0.672 0.110 -0.416 1.160 1.141 0.706 RESID 29 (F): 1.820 0.724 -0.835 -0.051 2.123 -0.087 RESID 30 (N): 1.456 0.240 -0.158 -0.737 0.835 -0.288 RESID 31 (H): 0.717 0.441 0.425 0.524 1.385 0.329 RESID 32 (I): 1.448 0.010 1.163 0.697 -1.389 0.667 RESID 33 (T): -4.356 -0.156 1.329 -0.207 0.477 -0.296 RESID 34 (N): -0.638 -0.401 0.124 0.728 -0.020 0.007 RESID 35 (A): -0.146 -0.266 -0.059 1.227 -0.070 -0.127 RESID 36 (S): -6.272 0.500 0.680 -0.355 1.009 -0.409 RESID 37 (Q): -3.965 0.432 -0.094 -0.047 1.625 0.237 RESID 38 (W): 1.464 0.568 1.334 2.890 1.524 0.979 RESID 39 (E): -3.754 0.017 -0.636 0.183 0.260 0.401 RESID 40 (R): -2.370 -1.222 -0.106 -0.567 0.405 -0.032 RESID 41 (P): ----- -0.211 0.084 -0.098 -0.281 ----- RESID 42 (S): 2.850 -0.176 -0.256 0.026 1.341 0.021 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 34 Average Difference: 0.133 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 43 Average Difference: -0.050 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 38 Average Difference: -0.064 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 41 Average Difference: -0.274 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 39 Average Difference: -0.505 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 34 Average Difference: -0.124 +/- 0.433 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.551 -0.195 RESID 2 (L): C 177.736 177.736 177.635 0.101 RESID 2 (L): CA 55.618 55.618 54.839 0.779 RESID 2 (L): CB 42.281 42.281 41.863 0.418 RESID 3 (E): N 121.428 121.428 125.310 -3.882 RESID 3 (E): HA 4.242 4.242 4.307 -0.065 RESID 3 (E): C 176.304 176.304 175.655 0.649 RESID 3 (E): CA 57.140 57.140 56.135 1.005 RESID 3 (E): CB 29.773 29.773 30.867 -1.095 RESID 3 (E): H 8.891 8.891 8.800 0.091 RESID 4 (H): N 120.267 120.267 119.226 1.041 RESID 4 (H): HA 4.613 4.613 4.713 -0.100 RESID 4 (H): C 175.467 175.467 173.769 1.698 RESID 4 (H): CA 56.692 56.692 56.272 0.420 RESID 4 (H): CB 30.899 30.899 30.254 0.645 RESID 4 (H): H 8.286 8.286 8.689 -0.403 RESID 5 (M): N 122.179 122.179 121.225 0.954 RESID 5 (M): HA 4.472 4.472 4.760 -0.288 RESID 5 (M): C 175.831 175.831 174.932 0.899 RESID 5 (M): CA 55.348 55.348 54.859 0.488 RESID 5 (M): CB 32.911 32.911 31.659 1.252 RESID 5 (M): H 8.224 8.224 8.001 0.223 RESID 6 (A): N 125.265 125.265 126.315 -1.050 RESID 6 (A): HA 4.304 4.304 4.601 -0.297 RESID 6 (A): C 177.596 177.596 176.570 1.026 RESID 6 (A): CA 52.679 52.679 51.788 0.890 RESID 6 (A): CB 19.297 19.297 19.240 0.057 RESID 6 (A): H 8.372 8.372 8.376 -0.004 RESID 7 (D): N 119.846 119.846 124.230 -4.384 RESID 7 (D): HA 4.599 4.599 4.703 -0.104 RESID 7 (D): C 176.400 176.400 176.914 -0.514 RESID 7 (D): CA 54.597 54.597 54.807 -0.210 RESID 7 (D): CB 41.252 41.252 41.950 -0.698 RESID 7 (D): H 8.382 8.382 8.935 -0.553 RESID 8 (E): N 121.200 121.200 120.152 1.048 RESID 8 (E): HA 4.283 4.283 4.132 0.151 RESID 8 (E): C 176.564 176.564 177.503 -0.939 RESID 8 (E): CA 56.791 56.791 58.393 -1.602 RESID 8 (E): CB 30.359 30.359 29.391 0.968 RESID 8 (E): H 8.417 8.417 8.475 -0.058 RESID 9 (E): N 121.984 121.984 120.431 1.553 RESID 9 (E): HA 4.255 4.255 4.277 -0.022 RESID 9 (E): C 176.217 176.217 176.824 -0.607 RESID 9 (E): CA 56.528 56.528 56.550 -0.022 RESID 9 (E): CB 30.424 30.424 29.150 1.274 RESID 9 (E): H 8.425 8.425 8.466 -0.041 RESID 10 (K): N 123.894 123.894 118.648 5.246 RESID 10 (K): HA 4.322 4.322 4.169 0.153 RESID 10 (K): C 176.274 176.274 176.830 -0.556 RESID 10 (K): CA 56.401 56.401 56.340 0.061 RESID 10 (K): CB 32.607 32.607 31.754 0.853 RESID 10 (K): H 8.355 8.355 7.439 0.916 RESID 11 (L): N 125.448 125.448 122.552 2.896 RESID 11 (L): HA 4.708 4.708 3.937 0.771 RESID 11 (L): C 174.153 174.153 176.014 -1.861 RESID 11 (L): CA 52.660 52.660 53.988 -1.328 RESID 11 (L): CB 42.469 42.469 41.078 1.391 RESID 11 (L): H 8.631 8.631 7.612 1.019 RESID 12 (P): HA 4.889 4.889 4.714 0.175 RESID 12 (P): CA 61.545 61.545 60.972 0.573 RESID 12 (P): CB 29.837 29.837 30.828 -0.991 RESID 13 (P): HA 4.382 4.382 4.364 0.018 RESID 13 (P): C 177.066 177.066 178.219 -1.153 RESID 13 (P): CA 64.387 64.387 64.106 0.281 RESID 13 (P): CB 31.992 31.992 31.972 0.020 RESID 14 (G): N 111.904 111.904 109.355 2.549 RESID 14 (G): C 172.895 172.895 174.126 -1.231 RESID 14 (G): CA 44.983 44.983 44.817 0.166 RESID 14 (G): H 8.792 8.792 8.472 0.320 RESID 15 (W): N 117.202 117.202 120.336 -3.134 RESID 15 (W): HA 5.325 5.325 4.908 0.417 RESID 15 (W): C 176.565 176.565 175.990 0.575 RESID 15 (W): CA 57.194 57.194 57.550 -0.356 RESID 15 (W): CB 32.583 32.583 30.664 1.919 RESID 15 (W): H 7.403 7.403 7.610 -0.207 RESID 16 (E): N 120.928 120.928 118.925 2.003 RESID 16 (E): HA 4.879 4.879 4.684 0.195 RESID 16 (E): C 174.084 174.084 174.894 -0.810 RESID 16 (E): CA 54.808 54.808 55.542 -0.735 RESID 16 (E): CB 34.707 34.707 34.010 0.697 RESID 16 (E): H 9.855 9.855 9.227 0.628 RESID 17 (K): N 125.558 125.558 126.495 -0.937 RESID 17 (K): HA 4.457 4.457 4.798 -0.341 RESID 17 (K): C 175.463 175.463 175.962 -0.499 RESID 17 (K): CA 56.121 56.121 55.995 0.126 RESID 17 (K): CB 34.015 34.015 32.394 1.621 RESID 17 (K): H 8.981 8.981 8.854 0.127 RESID 18 (R): N 126.826 126.826 125.416 1.410 RESID 18 (R): HA 4.473 4.473 4.752 -0.279 RESID 18 (R): C 173.197 173.197 174.001 -0.804 RESID 18 (R): CA 54.534 54.534 53.922 0.612 RESID 18 (R): CB 34.633 34.633 34.357 0.276 RESID 18 (R): H 8.823 8.823 8.885 -0.062 RESID 19 (M): N 117.434 117.434 118.998 -1.564 RESID 19 (M): HA 4.948 4.948 5.066 -0.118 RESID 19 (M): C 176.693 176.693 175.038 1.655 RESID 19 (M): CA 54.110 54.110 54.114 -0.004 RESID 19 (M): CB 34.442 34.442 36.621 -2.179 RESID 19 (M): H 8.257 8.257 8.390 -0.133 RESID 20 (S): N 121.115 121.115 119.072 2.043 RESID 20 (S): HA 4.788 4.788 4.584 0.204 RESID 20 (S): C 176.191 176.191 175.749 0.442 RESID 20 (S): CA 57.775 57.775 58.003 -0.228 RESID 20 (S): CB 63.433 63.433 63.651 -0.219 RESID 20 (S): H 9.065 9.065 9.166 -0.101 RESID 21 (R): HA 4.199 4.199 4.174 0.025 RESID 21 (R): CA 58.504 58.504 58.440 0.064 RESID 21 (R): CB 30.032 30.032 29.582 0.450 RESID 22 (S): HA 4.418 4.418 4.314 0.104 RESID 22 (S): CA 59.979 59.979 60.193 -0.214 RESID 22 (S): CB 62.892 62.892 63.750 -0.858 RESID 23 (S): HA 4.672 4.672 4.709 -0.037 RESID 23 (S): C 175.707 175.707 175.076 0.631 RESID 23 (S): CA 58.279 58.279 58.307 -0.028 RESID 23 (S): CB 65.694 65.694 65.755 -0.061 RESID 24 (G): N 112.205 112.205 111.662 0.543 RESID 24 (G): C 173.424 173.424 173.535 -0.111 RESID 24 (G): CA 46.317 46.317 44.959 1.358 RESID 24 (G): H 8.170 8.170 8.593 -0.423 RESID 25 (R): N 119.359 119.359 120.965 -1.606 RESID 25 (R): HA 4.514 4.514 4.557 -0.043 RESID 25 (R): C 176.089 176.089 175.843 0.246 RESID 25 (R): CA 56.111 56.111 54.513 1.598 RESID 25 (R): CB 32.780 32.780 30.812 1.968 RESID 25 (R): H 7.695 7.695 7.663 0.032 RESID 26 (V): N 124.995 124.995 127.658 -2.663 RESID 26 (V): HA 4.750 4.750 4.358 0.392 RESID 26 (V): C 175.248 175.248 176.441 -1.193 RESID 26 (V): CA 62.247 62.247 63.897 -1.650 RESID 26 (V): CB 33.016 33.016 32.186 0.830 RESID 26 (V): H 8.570 8.570 8.705 -0.135 RESID 27 (Y): N 121.587 121.587 122.317 -0.730 RESID 27 (Y): HA 4.931 4.931 4.580 0.351 RESID 27 (Y): C 170.738 170.738 173.040 -2.302 RESID 27 (Y): CA 55.484 55.484 56.110 -0.626 RESID 27 (Y): CB 39.898 39.898 39.606 0.292 RESID 27 (Y): H 8.756 8.756 8.989 -0.233 RESID 28 (Y): N 117.065 117.065 117.084 -0.019 RESID 28 (Y): HA 5.279 5.279 5.250 0.029 RESID 28 (Y): C 174.276 174.276 174.599 -0.323 RESID 28 (Y): CA 57.193 57.193 56.139 1.054 RESID 28 (Y): CB 41.315 41.315 40.575 0.740 RESID 28 (Y): H 9.024 9.024 8.527 0.497 RESID 29 (F): N 124.816 124.816 122.182 2.634 RESID 29 (F): HA 5.625 5.625 5.159 0.466 RESID 29 (F): C 172.638 172.638 173.251 -0.613 RESID 29 (F): CA 55.977 55.977 55.287 0.690 RESID 29 (F): CB 44.449 44.449 43.703 0.746 RESID 29 (F): H 9.442 9.442 9.561 -0.119 RESID 30 (N): N 128.938 128.938 123.875 5.063 RESID 30 (N): HA 4.450 4.450 4.505 -0.055 RESID 30 (N): C 174.648 174.648 174.684 -0.036 RESID 30 (N): CA 50.619 50.619 50.624 -0.005 RESID 30 (N): CB 38.193 38.193 38.147 0.046 RESID 30 (N): H 8.123 8.123 8.584 -0.461 RESID 31 (H): N 121.514 121.514 121.486 0.028 RESID 31 (H): HA 4.110 4.110 4.052 0.058 RESID 31 (H): C 176.224 176.224 175.632 0.592 RESID 31 (H): CA 57.889 57.889 57.223 0.666 RESID 31 (H): CB 30.487 30.487 29.026 1.461 RESID 31 (H): H 8.201 8.201 7.551 0.650 RESID 32 (I): N 121.479 121.479 119.915 1.564 RESID 32 (I): HA 3.852 3.852 3.870 -0.018 RESID 32 (I): C 178.171 178.171 176.959 1.212 RESID 32 (I): CA 63.409 63.409 62.780 0.629 RESID 32 (I): CB 37.191 37.191 38.200 -1.009 RESID 32 (I): H 8.260 8.260 7.479 0.781 RESID 33 (T): N 107.936 107.936 112.473 -4.537 RESID 33 (T): HA 4.106 4.106 4.298 -0.192 RESID 33 (T): C 176.108 176.108 174.478 1.630 RESID 33 (T): CA 61.293 61.293 61.294 -0.001 RESID 33 (T): CB 70.098 70.098 69.999 0.099 RESID 33 (T): H 7.424 7.424 7.257 0.167 RESID 34 (N): N 118.213 118.213 118.560 -0.347 RESID 34 (N): HA 4.131 4.131 4.499 -0.368 RESID 34 (N): C 173.368 173.368 173.291 0.077 RESID 34 (N): CA 55.065 55.065 54.282 0.783 RESID 34 (N): CB 37.599 37.599 37.450 0.149 RESID 34 (N): H 8.088 8.088 8.183 -0.095 RESID 35 (A): N 121.789 121.789 122.089 -0.300 RESID 35 (A): HA 4.454 4.454 4.765 -0.311 RESID 35 (A): C 175.462 175.462 175.380 0.082 RESID 35 (A): CA 52.112 52.112 51.088 1.024 RESID 35 (A): CB 20.897 20.897 21.589 -0.692 RESID 35 (A): H 7.142 7.142 7.612 -0.470 RESID 36 (S): N 112.101 112.101 117.655 -5.554 RESID 36 (S): HA 6.041 6.041 5.622 0.419 RESID 36 (S): C 174.028 174.028 173.446 0.582 RESID 36 (S): CA 56.962 56.962 57.402 -0.440 RESID 36 (S): CB 66.789 66.789 66.338 0.451 RESID 36 (S): H 8.290 8.290 8.501 -0.211 RESID 37 (Q): N 116.631 116.631 120.892 -4.261 RESID 37 (Q): HA 4.856 4.856 4.556 0.300 RESID 37 (Q): C 174.644 174.644 174.969 -0.325 RESID 37 (Q): CA 54.723 54.723 55.175 -0.452 RESID 37 (Q): CB 32.099 32.099 30.833 1.266 RESID 37 (Q): H 9.377 9.377 9.369 0.008 RESID 38 (W): N 120.543 120.543 119.360 1.183 RESID 38 (W): HA 5.025 5.025 4.575 0.450 RESID 38 (W): C 177.164 177.164 175.991 1.173 RESID 38 (W): CA 58.855 58.855 56.531 2.324 RESID 38 (W): CB 30.786 30.786 29.303 1.483 RESID 38 (W): H 8.631 8.631 7.915 0.716 RESID 39 (E): N 117.041 117.041 120.975 -3.934 RESID 39 (E): HA 4.416 4.416 4.412 0.004 RESID 39 (E): C 175.723 175.723 176.447 -0.724 RESID 39 (E): CA 55.965 55.965 55.900 0.065 RESID 39 (E): CB 30.292 30.292 30.141 0.151 RESID 39 (E): H 8.129 8.129 8.000 0.129 RESID 40 (R): N 125.150 125.150 128.422 -3.272 RESID 40 (R): HA 2.647 2.647 3.941 -1.294 RESID 40 (R): C 174.617 174.617 174.812 -0.195 RESID 40 (R): CA 54.192 54.192 54.865 -0.673 RESID 40 (R): CB 30.062 30.062 29.566 0.496 RESID 40 (R): H 8.535 8.535 8.600 -0.065 RESID 41 (P): HA 3.926 3.926 4.312 -0.386 RESID 41 (P): C 175.438 175.438 175.407 0.031 RESID 41 (P): CA 61.917 61.917 62.183 -0.266 RESID 41 (P): CB 31.366 31.366 31.336 0.030 RESID 42 (S): N 115.552 115.552 113.520 2.032 RESID 42 (S): HA 4.323 4.323 4.576 -0.253 RESID 42 (S): C 173.810 173.810 173.810 0.000 RESID 42 (S): CA 57.902 57.902 58.287 -0.385 RESID 42 (S): CB 64.522 64.522 63.932 0.590 RESID 42 (S): H 8.196 8.196 8.192 0.004 N HA C CA CB H RESID 3 (E): -3.882 -0.065 0.649 1.005 -1.095 0.091 RESID 4 (H): 1.041 -0.100 1.698 0.420 0.645 -0.403 RESID 5 (M): 0.954 -0.288 0.899 0.488 1.252 0.223 RESID 6 (A): -1.050 -0.297 1.026 0.890 0.057 -0.004 RESID 7 (D): -4.384 -0.104 -0.514 -0.210 -0.698 -0.553 RESID 8 (E): 1.048 0.151 -0.939 -1.602 0.968 -0.058 RESID 9 (E): 1.553 -0.022 -0.607 -0.022 1.274 -0.041 RESID 10 (K): 5.246 0.153 -0.556 0.061 0.853 0.916 RESID 11 (L): 2.896 0.771 -1.861 -1.328 1.391 1.019 RESID 12 (P): ----- 0.175 ----- 0.573 -0.991 ----- RESID 13 (P): ----- 0.018 -1.153 0.281 0.020 ----- RESID 14 (G): 2.549 ----- -1.231 0.166 ----- 0.320 RESID 15 (W): -3.134 0.417 0.575 -0.356 1.919 -0.207 RESID 16 (E): 2.003 0.195 -0.810 -0.735 0.697 0.628 RESID 17 (K): -0.937 -0.341 -0.499 0.126 1.621 0.127 RESID 18 (R): 1.410 -0.279 -0.804 0.612 0.276 -0.062 RESID 19 (M): -1.564 -0.118 1.655 -0.004 -2.179 -0.133 RESID 20 (S): 2.043 0.204 0.442 -0.228 -0.219 -0.101 RESID 21 (R): ----- 0.025 ----- 0.064 0.450 ----- RESID 22 (S): ----- 0.104 ----- -0.214 -0.858 ----- RESID 23 (S): ----- -0.037 0.631 -0.028 -0.061 ----- RESID 24 (G): 0.543 ----- -0.111 1.358 ----- -0.423 RESID 25 (R): -1.606 -0.043 0.246 1.598 1.968 0.032 RESID 26 (V): -2.663 0.392 -1.193 -1.650 0.830 -0.135 RESID 27 (Y): -0.730 0.351 -2.302 -0.626 0.292 -0.233 RESID 28 (Y): -0.019 0.029 -0.323 1.054 0.740 0.497 RESID 29 (F): 2.634 0.466 -0.613 0.690 0.746 -0.119 RESID 30 (N): 5.063 -0.055 -0.036 -0.005 0.046 -0.461 RESID 31 (H): 0.028 0.058 0.592 0.666 1.461 0.650 RESID 32 (I): 1.564 -0.018 1.212 0.629 -1.009 0.781 RESID 33 (T): -4.537 -0.192 1.630 -0.001 0.099 0.167 RESID 34 (N): -0.347 -0.368 0.077 0.783 0.149 -0.095 RESID 35 (A): -0.300 -0.311 0.082 1.024 -0.692 -0.470 RESID 36 (S): -5.554 0.419 0.582 -0.440 0.451 -0.211 RESID 37 (Q): -4.261 0.300 -0.325 -0.452 1.266 0.008 RESID 38 (W): 1.183 0.450 1.173 2.324 1.483 0.716 RESID 39 (E): -3.934 0.004 -0.724 0.065 0.151 0.129 RESID 40 (R): -3.272 -1.294 -0.195 -0.673 0.496 -0.065 RESID 41 (P): ----- -0.386 0.031 -0.266 0.030 ----- RESID 42 (S): 2.032 -0.253 0.000 -0.385 0.590 0.004 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 34 Average Difference: 0.247 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 43 Average Difference: -0.028 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 38 Average Difference: 0.039 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 41 Average Difference: -0.157 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 39 Average Difference: -0.380 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 34 Average Difference: -0.075 +/- 0.405 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.359 -0.003 RESID 2 (L): C 177.736 177.736 176.970 0.766 RESID 2 (L): CA 55.618 55.618 56.706 -1.087 RESID 2 (L): CB 42.281 42.281 42.217 0.064 RESID 3 (E): N 121.428 121.428 114.509 6.919 RESID 3 (E): HA 4.242 4.242 3.990 0.252 RESID 3 (E): C 176.304 176.304 177.136 -0.832 RESID 3 (E): CA 57.140 57.140 57.142 -0.001 RESID 3 (E): CB 29.773 29.773 28.652 1.121 RESID 3 (E): H 8.891 8.891 8.584 0.307 RESID 4 (H): N 120.267 120.267 117.916 2.351 RESID 4 (H): HA 4.613 4.613 4.420 0.193 RESID 4 (H): C 175.467 175.467 174.753 0.714 RESID 4 (H): CA 56.692 56.692 57.163 -0.471 RESID 4 (H): CB 30.899 30.899 28.777 2.122 RESID 4 (H): H 8.286 8.286 8.535 -0.249 RESID 5 (M): N 122.179 122.179 118.463 3.716 RESID 5 (M): HA 4.472 4.472 4.565 -0.093 RESID 5 (M): C 175.831 175.831 174.159 1.672 RESID 5 (M): CA 55.348 55.348 55.749 -0.401 RESID 5 (M): CB 32.911 32.911 33.253 -0.342 RESID 5 (M): H 8.224 8.224 7.392 0.832 RESID 6 (A): N 125.265 125.265 127.708 -2.443 RESID 6 (A): HA 4.304 4.304 4.692 -0.388 RESID 6 (A): C 177.596 177.596 176.112 1.484 RESID 6 (A): CA 52.679 52.679 52.332 0.347 RESID 6 (A): CB 19.297 19.297 17.778 1.519 RESID 6 (A): H 8.372 8.372 8.513 -0.141 RESID 7 (D): N 119.846 119.846 120.724 -0.878 RESID 7 (D): HA 4.599 4.599 4.744 -0.145 RESID 7 (D): C 176.400 176.400 177.386 -0.986 RESID 7 (D): CA 54.597 54.597 55.502 -0.904 RESID 7 (D): CB 41.252 41.252 42.463 -1.211 RESID 7 (D): H 8.382 8.382 8.097 0.285 RESID 8 (E): N 121.200 121.200 118.674 2.526 RESID 8 (E): HA 4.283 4.283 4.242 0.041 RESID 8 (E): C 176.564 176.564 176.763 -0.199 RESID 8 (E): CA 56.791 56.791 57.922 -1.131 RESID 8 (E): CB 30.359 30.359 29.318 1.041 RESID 8 (E): H 8.417 8.417 8.630 -0.213 RESID 9 (E): N 121.984 121.984 118.856 3.128 RESID 9 (E): HA 4.255 4.255 4.442 -0.187 RESID 9 (E): C 176.217 176.217 176.336 -0.119 RESID 9 (E): CA 56.528 56.528 56.153 0.375 RESID 9 (E): CB 30.424 30.424 29.509 0.915 RESID 9 (E): H 8.425 8.425 8.389 0.036 RESID 10 (K): N 123.894 123.894 119.047 4.847 RESID 10 (K): HA 4.322 4.322 4.405 -0.083 RESID 10 (K): C 176.274 176.274 176.021 0.253 RESID 10 (K): CA 56.401 56.401 55.279 1.122 RESID 10 (K): CB 32.607 32.607 32.484 0.123 RESID 10 (K): H 8.355 8.355 7.691 0.664 RESID 11 (L): N 125.448 125.448 122.327 3.121 RESID 11 (L): HA 4.708 4.708 3.945 0.763 RESID 11 (L): C 174.153 174.153 175.888 -1.735 RESID 11 (L): CA 52.660 52.660 53.856 -1.196 RESID 11 (L): CB 42.469 42.469 40.834 1.635 RESID 11 (L): H 8.631 8.631 7.789 0.842 RESID 12 (P): HA 4.889 4.889 4.636 0.253 RESID 12 (P): CA 61.545 61.545 61.341 0.204 RESID 12 (P): CB 29.837 29.837 30.723 -0.885 RESID 13 (P): HA 4.382 4.382 4.430 -0.048 RESID 13 (P): C 177.066 177.066 178.105 -1.039 RESID 13 (P): CA 64.387 64.387 63.716 0.671 RESID 13 (P): CB 31.992 31.992 32.311 -0.319 RESID 14 (G): N 111.904 111.904 108.770 3.134 RESID 14 (G): C 172.895 172.895 173.799 -0.904 RESID 14 (G): CA 44.983 44.983 44.940 0.044 RESID 14 (G): H 8.792 8.792 8.578 0.214 RESID 15 (W): N 117.202 117.202 119.671 -2.469 RESID 15 (W): HA 5.325 5.325 5.003 0.322 RESID 15 (W): C 176.565 176.565 176.113 0.452 RESID 15 (W): CA 57.194 57.194 56.361 0.833 RESID 15 (W): CB 32.583 32.583 31.227 1.357 RESID 15 (W): H 7.403 7.403 7.553 -0.150 RESID 16 (E): N 120.928 120.928 121.337 -0.409 RESID 16 (E): HA 4.879 4.879 4.696 0.183 RESID 16 (E): C 174.084 174.084 175.280 -1.196 RESID 16 (E): CA 54.808 54.808 55.111 -0.303 RESID 16 (E): CB 34.707 34.707 33.853 0.854 RESID 16 (E): H 9.855 9.855 8.707 1.148 RESID 17 (K): N 125.558 125.558 126.449 -0.891 RESID 17 (K): HA 4.457 4.457 4.596 -0.139 RESID 17 (K): C 175.463 175.463 176.078 -0.615 RESID 17 (K): CA 56.121 56.121 56.443 -0.322 RESID 17 (K): CB 34.015 34.015 32.153 1.862 RESID 17 (K): H 8.981 8.981 8.776 0.205 RESID 18 (R): N 126.826 126.826 125.137 1.689 RESID 18 (R): HA 4.473 4.473 4.730 -0.257 RESID 18 (R): C 173.197 173.197 173.978 -0.781 RESID 18 (R): CA 54.534 54.534 53.856 0.678 RESID 18 (R): CB 34.633 34.633 34.243 0.390 RESID 18 (R): H 8.823 8.823 8.479 0.344 RESID 19 (M): N 117.434 117.434 118.821 -1.387 RESID 19 (M): HA 4.948 4.948 5.158 -0.210 RESID 19 (M): C 176.693 176.693 175.736 0.957 RESID 19 (M): CA 54.110 54.110 54.542 -0.432 RESID 19 (M): CB 34.442 34.442 36.289 -1.847 RESID 19 (M): H 8.257 8.257 8.499 -0.242 RESID 20 (S): N 121.115 121.115 119.839 1.276 RESID 20 (S): HA 4.788 4.788 4.468 0.320 RESID 20 (S): C 176.191 176.191 175.410 0.781 RESID 20 (S): CA 57.775 57.775 57.914 -0.139 RESID 20 (S): CB 63.433 63.433 64.210 -0.778 RESID 20 (S): H 9.065 9.065 9.217 -0.152 RESID 21 (R): HA 4.199 4.199 4.200 -0.001 RESID 21 (R): CA 58.504 58.504 58.168 0.336 RESID 21 (R): CB 30.032 30.032 30.206 -0.174 RESID 22 (S): HA 4.418 4.418 4.319 0.099 RESID 22 (S): CA 59.979 59.979 60.922 -0.943 RESID 22 (S): CB 62.892 62.892 63.654 -0.762 RESID 23 (S): HA 4.672 4.672 4.702 -0.030 RESID 23 (S): C 175.707 175.707 173.156 2.551 RESID 23 (S): CA 58.279 58.279 58.277 0.002 RESID 23 (S): CB 65.694 65.694 65.744 -0.050 RESID 24 (G): N 112.205 112.205 111.578 0.627 RESID 24 (G): C 173.424 173.424 173.735 -0.311 RESID 24 (G): CA 46.317 46.317 45.529 0.788 RESID 24 (G): H 8.170 8.170 8.538 -0.368 RESID 25 (R): N 119.359 119.359 120.239 -0.880 RESID 25 (R): HA 4.514 4.514 4.720 -0.206 RESID 25 (R): C 176.089 176.089 175.542 0.547 RESID 25 (R): CA 56.111 56.111 53.847 2.264 RESID 25 (R): CB 32.780 32.780 32.386 0.394 RESID 25 (R): H 7.695 7.695 7.588 0.107 RESID 26 (V): N 124.995 124.995 127.074 -2.079 RESID 26 (V): HA 4.750 4.750 4.437 0.313 RESID 26 (V): C 175.248 175.248 176.318 -1.070 RESID 26 (V): CA 62.247 62.247 64.025 -1.778 RESID 26 (V): CB 33.016 33.016 31.723 1.293 RESID 26 (V): H 8.570 8.570 8.728 -0.158 RESID 27 (Y): N 121.587 121.587 123.746 -2.159 RESID 27 (Y): HA 4.931 4.931 4.798 0.133 RESID 27 (Y): C 170.738 170.738 173.313 -2.575 RESID 27 (Y): CA 55.484 55.484 55.929 -0.445 RESID 27 (Y): CB 39.898 39.898 40.686 -0.788 RESID 27 (Y): H 8.756 8.756 8.931 -0.175 RESID 28 (Y): N 117.065 117.065 117.075 -0.010 RESID 28 (Y): HA 5.279 5.279 5.108 0.171 RESID 28 (Y): C 174.276 174.276 174.513 -0.237 RESID 28 (Y): CA 57.193 57.193 55.879 1.314 RESID 28 (Y): CB 41.315 41.315 40.919 0.397 RESID 28 (Y): H 9.024 9.024 8.477 0.547 RESID 29 (F): N 124.816 124.816 123.047 1.769 RESID 29 (F): HA 5.625 5.625 4.940 0.685 RESID 29 (F): C 172.638 172.638 173.384 -0.746 RESID 29 (F): CA 55.977 55.977 55.677 0.300 RESID 29 (F): CB 44.449 44.449 42.429 2.020 RESID 29 (F): H 9.442 9.442 9.537 -0.095 RESID 30 (N): N 128.938 128.938 127.070 1.868 RESID 30 (N): HA 4.450 4.450 4.162 0.288 RESID 30 (N): C 174.648 174.648 174.891 -0.243 RESID 30 (N): CA 50.619 50.619 51.354 -0.735 RESID 30 (N): CB 38.193 38.193 37.904 0.289 RESID 30 (N): H 8.123 8.123 8.475 -0.352 RESID 31 (H): N 121.514 121.514 122.067 -0.553 RESID 31 (H): HA 4.110 4.110 4.290 -0.180 RESID 31 (H): C 176.224 176.224 175.715 0.509 RESID 31 (H): CA 57.889 57.889 56.774 1.115 RESID 31 (H): CB 30.487 30.487 29.405 1.082 RESID 31 (H): H 8.201 8.201 8.035 0.166 RESID 32 (I): N 121.479 121.479 120.646 0.833 RESID 32 (I): HA 3.852 3.852 3.971 -0.119 RESID 32 (I): C 178.171 178.171 177.031 1.140 RESID 32 (I): CA 63.409 63.409 62.754 0.655 RESID 32 (I): CB 37.191 37.191 38.754 -1.563 RESID 32 (I): H 8.260 8.260 8.094 0.166 RESID 33 (T): N 107.936 107.936 112.675 -4.739 RESID 33 (T): HA 4.106 4.106 4.295 -0.189 RESID 33 (T): C 176.108 176.108 174.548 1.560 RESID 33 (T): CA 61.293 61.293 61.489 -0.196 RESID 33 (T): CB 70.098 70.098 69.430 0.669 RESID 33 (T): H 7.424 7.424 8.147 -0.723 RESID 34 (N): N 118.213 118.213 119.522 -1.309 RESID 34 (N): HA 4.131 4.131 4.567 -0.436 RESID 34 (N): C 173.368 173.368 173.437 -0.069 RESID 34 (N): CA 55.065 55.065 54.296 0.769 RESID 34 (N): CB 37.599 37.599 36.984 0.615 RESID 34 (N): H 8.088 8.088 7.797 0.291 RESID 35 (A): N 121.789 121.789 121.547 0.242 RESID 35 (A): HA 4.454 4.454 4.695 -0.241 RESID 35 (A): C 175.462 175.462 175.657 -0.195 RESID 35 (A): CA 52.112 52.112 50.864 1.248 RESID 35 (A): CB 20.897 20.897 21.175 -0.278 RESID 35 (A): H 7.142 7.142 7.378 -0.236 RESID 36 (S): N 112.101 112.101 118.351 -6.250 RESID 36 (S): HA 6.041 6.041 5.615 0.426 RESID 36 (S): C 174.028 174.028 173.350 0.678 RESID 36 (S): CA 56.962 56.962 57.156 -0.194 RESID 36 (S): CB 66.789 66.789 66.182 0.607 RESID 36 (S): H 8.290 8.290 8.587 -0.297 RESID 37 (Q): N 116.631 116.631 119.819 -3.188 RESID 37 (Q): HA 4.856 4.856 4.289 0.567 RESID 37 (Q): C 174.644 174.644 174.648 -0.004 RESID 37 (Q): CA 54.723 54.723 55.168 -0.445 RESID 37 (Q): CB 32.099 32.099 30.255 1.844 RESID 37 (Q): H 9.377 9.377 9.174 0.203 RESID 38 (W): N 120.543 120.543 119.326 1.217 RESID 38 (W): HA 5.025 5.025 4.468 0.557 RESID 38 (W): C 177.164 177.164 175.859 1.305 RESID 38 (W): CA 58.855 58.855 56.486 2.369 RESID 38 (W): CB 30.786 30.786 29.395 1.391 RESID 38 (W): H 8.631 8.631 7.381 1.250 RESID 39 (E): N 117.041 117.041 121.096 -4.055 RESID 39 (E): HA 4.416 4.416 4.306 0.110 RESID 39 (E): C 175.723 175.723 176.418 -0.695 RESID 39 (E): CA 55.965 55.965 56.007 -0.042 RESID 39 (E): CB 30.292 30.292 29.914 0.378 RESID 39 (E): H 8.129 8.129 7.687 0.442 RESID 40 (R): N 125.150 125.150 126.896 -1.746 RESID 40 (R): HA 2.647 2.647 4.049 -1.402 RESID 40 (R): C 174.617 174.617 175.128 -0.511 RESID 40 (R): CA 54.192 54.192 55.165 -0.973 RESID 40 (R): CB 30.062 30.062 29.976 0.086 RESID 40 (R): H 8.535 8.535 8.561 -0.026 RESID 41 (P): HA 3.926 3.926 4.077 -0.151 RESID 41 (P): C 175.438 175.438 175.668 -0.230 RESID 41 (P): CA 61.917 61.917 62.246 -0.329 RESID 41 (P): CB 31.366 31.366 31.426 -0.060 RESID 42 (S): N 115.552 115.552 115.054 0.498 RESID 42 (S): HA 4.323 4.323 4.540 -0.217 RESID 42 (S): C 173.810 173.810 173.528 0.282 RESID 42 (S): CA 57.902 57.902 58.291 -0.390 RESID 42 (S): CB 64.522 64.522 62.958 1.564 RESID 42 (S): H 8.196 8.196 8.226 -0.030 N HA C CA CB H RESID 3 (E): 6.919 0.252 -0.832 -0.001 1.121 0.307 RESID 4 (H): 2.351 0.193 0.714 -0.471 2.122 -0.249 RESID 5 (M): 3.716 -0.093 1.672 -0.401 -0.342 0.832 RESID 6 (A): -2.443 -0.388 1.484 0.347 1.519 -0.141 RESID 7 (D): -0.878 -0.145 -0.986 -0.904 -1.211 0.285 RESID 8 (E): 2.526 0.041 -0.199 -1.131 1.041 -0.213 RESID 9 (E): 3.128 -0.187 -0.119 0.375 0.915 0.036 RESID 10 (K): 4.847 -0.083 0.253 1.122 0.123 0.664 RESID 11 (L): 3.121 0.763 -1.735 -1.196 1.635 0.842 RESID 12 (P): ----- 0.253 ----- 0.204 -0.885 ----- RESID 13 (P): ----- -0.048 -1.039 0.671 -0.319 ----- RESID 14 (G): 3.134 ----- -0.904 0.044 ----- 0.214 RESID 15 (W): -2.469 0.322 0.452 0.833 1.357 -0.150 RESID 16 (E): -0.409 0.183 -1.196 -0.303 0.854 1.148 RESID 17 (K): -0.891 -0.139 -0.615 -0.322 1.862 0.205 RESID 18 (R): 1.689 -0.257 -0.781 0.678 0.390 0.344 RESID 19 (M): -1.387 -0.210 0.957 -0.432 -1.847 -0.242 RESID 20 (S): 1.276 0.320 0.781 -0.139 -0.778 -0.152 RESID 21 (R): ----- -0.001 ----- 0.336 -0.174 ----- RESID 22 (S): ----- 0.099 ----- -0.943 -0.762 ----- RESID 23 (S): ----- -0.030 2.551 0.002 -0.050 ----- RESID 24 (G): 0.627 ----- -0.311 0.788 ----- -0.368 RESID 25 (R): -0.880 -0.206 0.547 2.264 0.394 0.107 RESID 26 (V): -2.079 0.313 -1.070 -1.778 1.293 -0.158 RESID 27 (Y): -2.159 0.133 -2.575 -0.445 -0.788 -0.175 RESID 28 (Y): -0.010 0.171 -0.237 1.314 0.397 0.547 RESID 29 (F): 1.769 0.685 -0.746 0.300 2.020 -0.095 RESID 30 (N): 1.868 0.288 -0.243 -0.735 0.289 -0.352 RESID 31 (H): -0.553 -0.180 0.509 1.115 1.082 0.166 RESID 32 (I): 0.833 -0.119 1.140 0.655 -1.563 0.166 RESID 33 (T): -4.739 -0.189 1.560 -0.196 0.669 -0.723 RESID 34 (N): -1.309 -0.436 -0.069 0.769 0.615 0.291 RESID 35 (A): 0.242 -0.241 -0.195 1.248 -0.278 -0.236 RESID 36 (S): -6.250 0.426 0.678 -0.194 0.607 -0.297 RESID 37 (Q): -3.188 0.567 -0.004 -0.445 1.844 0.203 RESID 38 (W): 1.217 0.557 1.305 2.369 1.391 1.250 RESID 39 (E): -4.055 0.110 -0.695 -0.042 0.378 0.442 RESID 40 (R): -1.746 -1.402 -0.511 -0.973 0.086 -0.026 RESID 41 (P): ----- -0.151 -0.230 -0.329 -0.060 ----- RESID 42 (S): 0.498 -0.217 0.282 -0.390 1.564 -0.030 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 34 Average Difference: -0.127 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 43 Average Difference: -0.060 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 38 Average Difference: -0.009 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 41 Average Difference: -0.063 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 39 Average Difference: -0.425 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 34 Average Difference: -0.131 +/- 0.442 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.654 -0.298 RESID 2 (L): C 177.736 177.736 176.750 0.986 RESID 2 (L): CA 55.618 55.618 54.291 1.327 RESID 2 (L): CB 42.281 42.281 42.136 0.145 RESID 3 (E): N 121.428 121.428 118.995 2.433 RESID 3 (E): HA 4.242 4.242 3.921 0.321 RESID 3 (E): C 176.304 176.304 177.962 -1.658 RESID 3 (E): CA 57.140 57.140 58.553 -1.413 RESID 3 (E): CB 29.773 29.773 29.218 0.555 RESID 3 (E): H 8.891 8.891 8.315 0.577 RESID 4 (H): N 120.267 120.267 117.399 2.868 RESID 4 (H): HA 4.613 4.613 4.432 0.181 RESID 4 (H): C 175.467 175.467 176.837 -1.370 RESID 4 (H): CA 56.692 56.692 57.642 -0.950 RESID 4 (H): CB 30.899 30.899 29.705 1.194 RESID 4 (H): H 8.286 8.286 8.368 -0.082 RESID 5 (M): N 122.179 122.179 120.911 1.268 RESID 5 (M): HA 4.472 4.472 4.461 0.011 RESID 5 (M): C 175.831 175.831 175.131 0.700 RESID 5 (M): CA 55.348 55.348 54.880 0.468 RESID 5 (M): CB 32.911 32.911 31.015 1.896 RESID 5 (M): H 8.224 8.224 8.257 -0.033 RESID 6 (A): N 125.265 125.265 124.821 0.444 RESID 6 (A): HA 4.304 4.304 4.506 -0.202 RESID 6 (A): C 177.596 177.596 176.874 0.722 RESID 6 (A): CA 52.679 52.679 51.607 1.072 RESID 6 (A): CB 19.297 19.297 19.156 0.141 RESID 6 (A): H 8.372 8.372 8.145 0.227 RESID 7 (D): N 119.846 119.846 122.499 -2.653 RESID 7 (D): HA 4.599 4.599 4.625 -0.026 RESID 7 (D): C 176.400 176.400 177.391 -0.991 RESID 7 (D): CA 54.597 54.597 54.231 0.366 RESID 7 (D): CB 41.252 41.252 41.181 0.071 RESID 7 (D): H 8.382 8.382 8.708 -0.326 RESID 8 (E): N 121.200 121.200 121.298 -0.098 RESID 8 (E): HA 4.283 4.283 4.060 0.223 RESID 8 (E): C 176.564 176.564 178.150 -1.586 RESID 8 (E): CA 56.791 56.791 59.169 -2.378 RESID 8 (E): CB 30.359 30.359 28.820 1.539 RESID 8 (E): H 8.417 8.417 8.886 -0.469 RESID 9 (E): N 121.984 121.984 117.610 4.374 RESID 9 (E): HA 4.255 4.255 4.265 -0.010 RESID 9 (E): C 176.217 176.217 177.270 -1.053 RESID 9 (E): CA 56.528 56.528 56.873 -0.345 RESID 9 (E): CB 30.424 30.424 28.983 1.441 RESID 9 (E): H 8.425 8.425 8.662 -0.237 RESID 10 (K): N 123.894 123.894 117.595 6.299 RESID 10 (K): HA 4.322 4.322 4.222 0.100 RESID 10 (K): C 176.274 176.274 177.230 -0.956 RESID 10 (K): CA 56.401 56.401 56.610 -0.209 RESID 10 (K): CB 32.607 32.607 33.090 -0.483 RESID 10 (K): H 8.355 8.355 7.534 0.821 RESID 11 (L): N 125.448 125.448 121.874 3.574 RESID 11 (L): HA 4.708 4.708 4.070 0.638 RESID 11 (L): C 174.153 174.153 175.581 -1.428 RESID 11 (L): CA 52.660 52.660 53.514 -0.854 RESID 11 (L): CB 42.469 42.469 41.146 1.323 RESID 11 (L): H 8.631 8.631 7.357 1.274 RESID 12 (P): HA 4.889 4.889 4.689 0.200 RESID 12 (P): CA 61.545 61.545 61.116 0.429 RESID 12 (P): CB 29.837 29.837 30.956 -1.119 RESID 13 (P): HA 4.382 4.382 4.336 0.046 RESID 13 (P): C 177.066 177.066 177.733 -0.667 RESID 13 (P): CA 64.387 64.387 64.028 0.359 RESID 13 (P): CB 31.992 31.992 31.302 0.690 RESID 14 (G): N 111.904 111.904 110.791 1.113 RESID 14 (G): C 172.895 172.895 173.309 -0.414 RESID 14 (G): CA 44.983 44.983 44.491 0.492 RESID 14 (G): H 8.792 8.792 8.635 0.157 RESID 15 (W): N 117.202 117.202 120.080 -2.878 RESID 15 (W): HA 5.325 5.325 5.065 0.260 RESID 15 (W): C 176.565 176.565 176.042 0.523 RESID 15 (W): CA 57.194 57.194 56.464 0.730 RESID 15 (W): CB 32.583 32.583 31.325 1.258 RESID 15 (W): H 7.403 7.403 7.824 -0.421 RESID 16 (E): N 120.928 120.928 120.633 0.295 RESID 16 (E): HA 4.879 4.879 4.741 0.138 RESID 16 (E): C 174.084 174.084 175.238 -1.154 RESID 16 (E): CA 54.808 54.808 55.017 -0.209 RESID 16 (E): CB 34.707 34.707 34.173 0.534 RESID 16 (E): H 9.855 9.855 9.018 0.837 RESID 17 (K): N 125.558 125.558 126.332 -0.774 RESID 17 (K): HA 4.457 4.457 4.648 -0.191 RESID 17 (K): C 175.463 175.463 176.027 -0.564 RESID 17 (K): CA 56.121 56.121 56.341 -0.220 RESID 17 (K): CB 34.015 34.015 32.288 1.727 RESID 17 (K): H 8.981 8.981 8.789 0.192 RESID 18 (R): N 126.826 126.826 125.272 1.554 RESID 18 (R): HA 4.473 4.473 4.635 -0.162 RESID 18 (R): C 173.197 173.197 173.632 -0.435 RESID 18 (R): CA 54.534 54.534 53.663 0.871 RESID 18 (R): CB 34.633 34.633 33.671 0.962 RESID 18 (R): H 8.823 8.823 8.997 -0.174 RESID 19 (M): N 117.434 117.434 119.168 -1.734 RESID 19 (M): HA 4.948 4.948 5.099 -0.151 RESID 19 (M): C 176.693 176.693 175.056 1.637 RESID 19 (M): CA 54.110 54.110 54.032 0.078 RESID 19 (M): CB 34.442 34.442 36.465 -2.023 RESID 19 (M): H 8.257 8.257 8.346 -0.089 RESID 20 (S): N 121.115 121.115 119.866 1.249 RESID 20 (S): HA 4.788 4.788 4.550 0.238 RESID 20 (S): C 176.191 176.191 175.687 0.504 RESID 20 (S): CA 57.775 57.775 58.553 -0.778 RESID 20 (S): CB 63.433 63.433 64.397 -0.964 RESID 20 (S): H 9.065 9.065 9.051 0.014 RESID 21 (R): HA 4.199 4.199 4.211 -0.012 RESID 21 (R): CA 58.504 58.504 57.558 0.946 RESID 21 (R): CB 30.032 30.032 29.881 0.151 RESID 22 (S): HA 4.418 4.418 4.300 0.118 RESID 22 (S): CA 59.979 59.979 60.874 -0.895 RESID 22 (S): CB 62.892 62.892 63.534 -0.642 RESID 23 (S): HA 4.672 4.672 4.582 0.090 RESID 23 (S): C 175.707 175.707 174.952 0.755 RESID 23 (S): CA 58.279 58.279 58.509 -0.230 RESID 23 (S): CB 65.694 65.694 65.056 0.638 RESID 24 (G): N 112.205 112.205 110.926 1.279 RESID 24 (G): C 173.424 173.424 173.295 0.129 RESID 24 (G): CA 46.317 46.317 44.782 1.535 RESID 24 (G): H 8.170 8.170 7.891 0.279 RESID 25 (R): N 119.359 119.359 120.795 -1.436 RESID 25 (R): HA 4.514 4.514 4.663 -0.149 RESID 25 (R): C 176.089 176.089 175.823 0.266 RESID 25 (R): CA 56.111 56.111 54.751 1.360 RESID 25 (R): CB 32.780 32.780 31.309 1.470 RESID 25 (R): H 7.695 7.695 7.976 -0.281 RESID 26 (V): N 124.995 124.995 126.187 -1.192 RESID 26 (V): HA 4.750 4.750 4.424 0.326 RESID 26 (V): C 175.248 175.248 176.067 -0.819 RESID 26 (V): CA 62.247 62.247 62.780 -0.533 RESID 26 (V): CB 33.016 33.016 31.715 1.301 RESID 26 (V): H 8.570 8.570 8.748 -0.178 RESID 27 (Y): N 121.587 121.587 122.808 -1.221 RESID 27 (Y): HA 4.931 4.931 4.548 0.383 RESID 27 (Y): C 170.738 170.738 172.492 -1.754 RESID 27 (Y): CA 55.484 55.484 55.766 -0.282 RESID 27 (Y): CB 39.898 39.898 39.444 0.454 RESID 27 (Y): H 8.756 8.756 8.888 -0.132 RESID 28 (Y): N 117.065 117.065 117.658 -0.593 RESID 28 (Y): HA 5.279 5.279 5.270 0.009 RESID 28 (Y): C 174.276 174.276 174.853 -0.577 RESID 28 (Y): CA 57.193 57.193 56.315 0.878 RESID 28 (Y): CB 41.315 41.315 40.318 0.997 RESID 28 (Y): H 9.024 9.024 8.545 0.479 RESID 29 (F): N 124.816 124.816 123.006 1.810 RESID 29 (F): HA 5.625 5.625 5.010 0.615 RESID 29 (F): C 172.638 172.638 173.380 -0.742 RESID 29 (F): CA 55.977 55.977 55.720 0.257 RESID 29 (F): CB 44.449 44.449 42.513 1.936 RESID 29 (F): H 9.442 9.442 9.584 -0.142 RESID 30 (N): N 128.938 128.938 127.137 1.801 RESID 30 (N): HA 4.450 4.450 4.442 0.008 RESID 30 (N): C 174.648 174.648 175.097 -0.449 RESID 30 (N): CA 50.619 50.619 51.546 -0.927 RESID 30 (N): CB 38.193 38.193 38.239 -0.046 RESID 30 (N): H 8.123 8.123 8.712 -0.589 RESID 31 (H): N 121.514 121.514 121.956 -0.442 RESID 31 (H): HA 4.110 4.110 4.315 -0.205 RESID 31 (H): C 176.224 176.224 175.651 0.573 RESID 31 (H): CA 57.889 57.889 57.093 0.796 RESID 31 (H): CB 30.487 30.487 29.372 1.115 RESID 31 (H): H 8.201 8.201 7.957 0.244 RESID 32 (I): N 121.479 121.479 120.393 1.086 RESID 32 (I): HA 3.852 3.852 3.907 -0.055 RESID 32 (I): C 178.171 178.171 177.039 1.132 RESID 32 (I): CA 63.409 63.409 62.634 0.775 RESID 32 (I): CB 37.191 37.191 38.645 -1.454 RESID 32 (I): H 8.260 8.260 7.945 0.315 RESID 33 (T): N 107.936 107.936 112.820 -4.884 RESID 33 (T): HA 4.106 4.106 4.331 -0.225 RESID 33 (T): C 176.108 176.108 174.393 1.715 RESID 33 (T): CA 61.293 61.293 61.465 -0.172 RESID 33 (T): CB 70.098 70.098 69.506 0.592 RESID 33 (T): H 7.424 7.424 8.238 -0.814 RESID 34 (N): N 118.213 118.213 119.094 -0.881 RESID 34 (N): HA 4.131 4.131 4.553 -0.422 RESID 34 (N): C 173.368 173.368 173.495 -0.127 RESID 34 (N): CA 55.065 55.065 54.252 0.813 RESID 34 (N): CB 37.599 37.599 37.053 0.546 RESID 34 (N): H 8.088 8.088 7.783 0.305 RESID 35 (A): N 121.789 121.789 122.414 -0.625 RESID 35 (A): HA 4.454 4.454 4.662 -0.208 RESID 35 (A): C 175.462 175.462 175.634 -0.172 RESID 35 (A): CA 52.112 52.112 50.957 1.155 RESID 35 (A): CB 20.897 20.897 21.562 -0.665 RESID 35 (A): H 7.142 7.142 7.379 -0.237 RESID 36 (S): N 112.101 112.101 118.514 -6.413 RESID 36 (S): HA 6.041 6.041 5.615 0.426 RESID 36 (S): C 174.028 174.028 173.235 0.793 RESID 36 (S): CA 56.962 56.962 57.298 -0.336 RESID 36 (S): CB 66.789 66.789 66.208 0.581 RESID 36 (S): H 8.290 8.290 8.565 -0.275 RESID 37 (Q): N 116.631 116.631 120.624 -3.993 RESID 37 (Q): HA 4.856 4.856 4.445 0.411 RESID 37 (Q): C 174.644 174.644 174.964 -0.320 RESID 37 (Q): CA 54.723 54.723 55.179 -0.456 RESID 37 (Q): CB 32.099 32.099 30.395 1.704 RESID 37 (Q): H 9.377 9.377 9.248 0.129 RESID 38 (W): N 120.543 120.543 119.565 0.978 RESID 38 (W): HA 5.025 5.025 4.589 0.436 RESID 38 (W): C 177.164 177.164 175.940 1.224 RESID 38 (W): CA 58.855 58.855 57.299 1.556 RESID 38 (W): CB 30.786 30.786 29.355 1.431 RESID 38 (W): H 8.631 8.631 7.769 0.863 RESID 39 (E): N 117.041 117.041 121.468 -4.427 RESID 39 (E): HA 4.416 4.416 4.412 0.004 RESID 39 (E): C 175.723 175.723 176.388 -0.665 RESID 39 (E): CA 55.965 55.965 55.818 0.147 RESID 39 (E): CB 30.292 30.292 29.924 0.368 RESID 39 (E): H 8.129 8.129 7.728 0.401 RESID 40 (R): N 125.150 125.150 127.332 -2.182 RESID 40 (R): HA 2.647 2.647 3.751 -1.104 RESID 40 (R): C 174.617 174.617 174.658 -0.041 RESID 40 (R): CA 54.192 54.192 55.281 -1.089 RESID 40 (R): CB 30.062 30.062 29.641 0.421 RESID 40 (R): H 8.535 8.535 8.633 -0.098 RESID 41 (P): HA 3.926 3.926 4.296 -0.370 RESID 41 (P): C 175.438 175.438 175.230 0.208 RESID 41 (P): CA 61.917 61.917 61.831 0.086 RESID 41 (P): CB 31.366 31.366 31.648 -0.282 RESID 42 (S): N 115.552 115.552 113.568 1.984 RESID 42 (S): HA 4.323 4.323 4.451 -0.128 RESID 42 (S): C 173.810 173.810 173.334 0.476 RESID 42 (S): CA 57.902 57.902 58.076 -0.174 RESID 42 (S): CB 64.522 64.522 63.331 1.191 RESID 42 (S): H 8.196 8.196 8.030 0.166 N HA C CA CB H RESID 3 (E): 2.433 0.321 -1.658 -1.413 0.555 0.577 RESID 4 (H): 2.868 0.181 -1.370 -0.950 1.194 -0.082 RESID 5 (M): 1.268 0.011 0.700 0.468 1.896 -0.033 RESID 6 (A): 0.444 -0.202 0.722 1.072 0.141 0.227 RESID 7 (D): -2.653 -0.026 -0.991 0.366 0.071 -0.326 RESID 8 (E): -0.098 0.223 -1.586 -2.378 1.539 -0.469 RESID 9 (E): 4.374 -0.010 -1.053 -0.345 1.441 -0.237 RESID 10 (K): 6.299 0.100 -0.956 -0.209 -0.483 0.821 RESID 11 (L): 3.574 0.638 -1.428 -0.854 1.323 1.274 RESID 12 (P): ----- 0.200 ----- 0.429 -1.119 ----- RESID 13 (P): ----- 0.046 -0.667 0.359 0.690 ----- RESID 14 (G): 1.113 ----- -0.414 0.492 ----- 0.157 RESID 15 (W): -2.878 0.260 0.523 0.730 1.258 -0.421 RESID 16 (E): 0.295 0.138 -1.154 -0.209 0.534 0.837 RESID 17 (K): -0.774 -0.191 -0.564 -0.220 1.727 0.192 RESID 18 (R): 1.554 -0.162 -0.435 0.871 0.962 -0.174 RESID 19 (M): -1.734 -0.151 1.637 0.078 -2.023 -0.089 RESID 20 (S): 1.249 0.238 0.504 -0.778 -0.964 0.014 RESID 21 (R): ----- -0.012 ----- 0.946 0.151 ----- RESID 22 (S): ----- 0.118 ----- -0.895 -0.642 ----- RESID 23 (S): ----- 0.090 0.755 -0.230 0.638 ----- RESID 24 (G): 1.279 ----- 0.129 1.535 ----- 0.279 RESID 25 (R): -1.436 -0.149 0.266 1.360 1.470 -0.281 RESID 26 (V): -1.192 0.326 -0.819 -0.533 1.301 -0.178 RESID 27 (Y): -1.221 0.383 -1.754 -0.282 0.454 -0.132 RESID 28 (Y): -0.593 0.009 -0.577 0.878 0.997 0.479 RESID 29 (F): 1.810 0.615 -0.742 0.257 1.936 -0.142 RESID 30 (N): 1.801 0.008 -0.449 -0.927 -0.046 -0.589 RESID 31 (H): -0.442 -0.205 0.573 0.796 1.115 0.244 RESID 32 (I): 1.086 -0.055 1.132 0.775 -1.454 0.315 RESID 33 (T): -4.884 -0.225 1.715 -0.172 0.592 -0.814 RESID 34 (N): -0.881 -0.422 -0.127 0.813 0.546 0.305 RESID 35 (A): -0.625 -0.208 -0.172 1.155 -0.665 -0.237 RESID 36 (S): -6.413 0.426 0.793 -0.336 0.581 -0.275 RESID 37 (Q): -3.993 0.411 -0.320 -0.456 1.704 0.129 RESID 38 (W): 0.978 0.436 1.224 1.556 1.431 0.863 RESID 39 (E): -4.427 0.004 -0.665 0.147 0.368 0.401 RESID 40 (R): -2.182 -1.104 -0.041 -1.089 0.421 -0.098 RESID 41 (P): ----- -0.370 0.208 0.086 -0.282 ----- RESID 42 (S): 1.984 -0.128 0.476 -0.174 1.191 0.166 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 34 Average Difference: 0.059 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 43 Average Difference: -0.050 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 38 Average Difference: 0.147 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 41 Average Difference: -0.099 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 39 Average Difference: -0.531 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 34 Average Difference: -0.079 +/- 0.449 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.580 -0.224 RESID 2 (L): C 177.736 177.736 177.145 0.591 RESID 2 (L): CA 55.618 55.618 56.425 -0.807 RESID 2 (L): CB 42.281 42.281 42.422 -0.141 RESID 3 (E): N 121.428 121.428 116.635 4.793 RESID 3 (E): HA 4.242 4.242 4.337 -0.095 RESID 3 (E): C 176.304 176.304 175.718 0.586 RESID 3 (E): CA 57.140 57.140 56.437 0.703 RESID 3 (E): CB 29.773 29.773 30.415 -0.642 RESID 3 (E): H 8.891 8.891 8.067 0.824 RESID 4 (H): N 120.267 120.267 117.200 3.067 RESID 4 (H): HA 4.613 4.613 4.649 -0.036 RESID 4 (H): C 175.467 175.467 175.002 0.465 RESID 4 (H): CA 56.692 56.692 56.824 -0.132 RESID 4 (H): CB 30.899 30.899 31.099 -0.200 RESID 4 (H): H 8.286 8.286 8.525 -0.239 RESID 5 (M): N 122.179 122.179 120.182 1.997 RESID 5 (M): HA 4.472 4.472 4.691 -0.219 RESID 5 (M): C 175.831 175.831 175.044 0.787 RESID 5 (M): CA 55.348 55.348 53.825 1.523 RESID 5 (M): CB 32.911 32.911 31.231 1.680 RESID 5 (M): H 8.224 8.224 7.785 0.439 RESID 6 (A): N 125.265 125.265 126.726 -1.461 RESID 6 (A): HA 4.304 4.304 4.323 -0.019 RESID 6 (A): C 177.596 177.596 176.303 1.293 RESID 6 (A): CA 52.679 52.679 52.129 0.550 RESID 6 (A): CB 19.297 19.297 18.397 0.900 RESID 6 (A): H 8.372 8.372 8.511 -0.139 RESID 7 (D): N 119.846 119.846 121.725 -1.879 RESID 7 (D): HA 4.599 4.599 4.509 0.090 RESID 7 (D): C 176.400 176.400 177.980 -1.580 RESID 7 (D): CA 54.597 54.597 56.155 -1.558 RESID 7 (D): CB 41.252 41.252 42.059 -0.807 RESID 7 (D): H 8.382 8.382 7.933 0.449 RESID 8 (E): N 121.200 121.200 119.666 1.534 RESID 8 (E): HA 4.283 4.283 4.023 0.260 RESID 8 (E): C 176.564 176.564 177.512 -0.948 RESID 8 (E): CA 56.791 56.791 58.745 -1.954 RESID 8 (E): CB 30.359 30.359 28.647 1.712 RESID 8 (E): H 8.417 8.417 8.788 -0.371 RESID 9 (E): N 121.984 121.984 119.466 2.518 RESID 9 (E): HA 4.255 4.255 4.297 -0.042 RESID 9 (E): C 176.217 176.217 177.100 -0.883 RESID 9 (E): CA 56.528 56.528 56.610 -0.082 RESID 9 (E): CB 30.424 30.424 29.128 1.296 RESID 9 (E): H 8.425 8.425 8.303 0.122 RESID 10 (K): N 123.894 123.894 119.189 4.705 RESID 10 (K): HA 4.322 4.322 4.172 0.150 RESID 10 (K): C 176.274 176.274 176.070 0.204 RESID 10 (K): CA 56.401 56.401 55.853 0.548 RESID 10 (K): CB 32.607 32.607 31.257 1.350 RESID 10 (K): H 8.355 8.355 7.487 0.868 RESID 11 (L): N 125.448 125.448 122.223 3.225 RESID 11 (L): HA 4.708 4.708 4.083 0.625 RESID 11 (L): C 174.153 174.153 175.976 -1.823 RESID 11 (L): CA 52.660 52.660 54.371 -1.711 RESID 11 (L): CB 42.469 42.469 41.173 1.296 RESID 11 (L): H 8.631 8.631 7.559 1.072 RESID 12 (P): HA 4.889 4.889 4.657 0.232 RESID 12 (P): CA 61.545 61.545 61.395 0.150 RESID 12 (P): CB 29.837 29.837 30.791 -0.954 RESID 13 (P): HA 4.382 4.382 4.292 0.090 RESID 13 (P): C 177.066 177.066 177.928 -0.862 RESID 13 (P): CA 64.387 64.387 63.414 0.973 RESID 13 (P): CB 31.992 31.992 32.083 -0.091 RESID 14 (G): N 111.904 111.904 107.791 4.113 RESID 14 (G): C 172.895 172.895 173.767 -0.872 RESID 14 (G): CA 44.983 44.983 45.343 -0.360 RESID 14 (G): H 8.792 8.792 8.616 0.176 RESID 15 (W): N 117.202 117.202 119.932 -2.730 RESID 15 (W): HA 5.325 5.325 4.790 0.535 RESID 15 (W): C 176.565 176.565 175.836 0.729 RESID 15 (W): CA 57.194 57.194 57.098 0.096 RESID 15 (W): CB 32.583 32.583 30.767 1.816 RESID 15 (W): H 7.403 7.403 7.420 -0.017 RESID 16 (E): N 120.928 120.928 119.069 1.859 RESID 16 (E): HA 4.879 4.879 4.667 0.212 RESID 16 (E): C 174.084 174.084 174.560 -0.476 RESID 16 (E): CA 54.808 54.808 55.054 -0.246 RESID 16 (E): CB 34.707 34.707 33.995 0.712 RESID 16 (E): H 9.855 9.855 8.434 1.421 RESID 17 (K): N 125.558 125.558 125.733 -0.175 RESID 17 (K): HA 4.457 4.457 4.823 -0.366 RESID 17 (K): C 175.463 175.463 176.045 -0.582 RESID 17 (K): CA 56.121 56.121 55.398 0.723 RESID 17 (K): CB 34.015 34.015 32.085 1.930 RESID 17 (K): H 8.981 8.981 8.740 0.241 RESID 18 (R): N 126.826 126.826 123.934 2.892 RESID 18 (R): HA 4.473 4.473 4.681 -0.208 RESID 18 (R): C 173.197 173.197 174.341 -1.144 RESID 18 (R): CA 54.534 54.534 54.399 0.135 RESID 18 (R): CB 34.633 34.633 34.187 0.446 RESID 18 (R): H 8.823 8.823 8.275 0.548 RESID 19 (M): N 117.434 117.434 120.822 -3.388 RESID 19 (M): HA 4.948 4.948 5.151 -0.203 RESID 19 (M): C 176.693 176.693 175.615 1.078 RESID 19 (M): CA 54.110 54.110 54.245 -0.135 RESID 19 (M): CB 34.442 34.442 35.419 -0.977 RESID 19 (M): H 8.257 8.257 8.620 -0.363 RESID 20 (S): N 121.115 121.115 121.275 -0.160 RESID 20 (S): HA 4.788 4.788 4.492 0.296 RESID 20 (S): C 176.191 176.191 175.206 0.985 RESID 20 (S): CA 57.775 57.775 58.273 -0.497 RESID 20 (S): CB 63.433 63.433 63.840 -0.407 RESID 20 (S): H 9.065 9.065 9.255 -0.190 RESID 21 (R): HA 4.199 4.199 4.142 0.057 RESID 21 (R): CA 58.504 58.504 57.945 0.559 RESID 21 (R): CB 30.032 30.032 30.042 -0.010 RESID 22 (S): HA 4.418 4.418 4.282 0.136 RESID 22 (S): CA 59.979 59.979 60.498 -0.519 RESID 22 (S): CB 62.892 62.892 63.253 -0.361 RESID 23 (S): HA 4.672 4.672 4.616 0.056 RESID 23 (S): C 175.707 175.707 173.452 2.255 RESID 23 (S): CA 58.279 58.279 58.508 -0.229 RESID 23 (S): CB 65.694 65.694 66.221 -0.527 RESID 24 (G): N 112.205 112.205 111.343 0.862 RESID 24 (G): C 173.424 173.424 173.238 0.186 RESID 24 (G): CA 46.317 46.317 45.192 1.125 RESID 24 (G): H 8.170 8.170 8.304 -0.134 RESID 25 (R): N 119.359 119.359 122.058 -2.699 RESID 25 (R): HA 4.514 4.514 4.770 -0.256 RESID 25 (R): C 176.089 176.089 175.418 0.671 RESID 25 (R): CA 56.111 56.111 53.702 2.409 RESID 25 (R): CB 32.780 32.780 32.265 0.515 RESID 25 (R): H 7.695 7.695 8.000 -0.305 RESID 26 (V): N 124.995 124.995 128.049 -3.054 RESID 26 (V): HA 4.750 4.750 4.223 0.527 RESID 26 (V): C 175.248 175.248 176.009 -0.761 RESID 26 (V): CA 62.247 62.247 63.519 -1.272 RESID 26 (V): CB 33.016 33.016 31.248 1.768 RESID 26 (V): H 8.570 8.570 8.839 -0.269 RESID 27 (Y): N 121.587 121.587 124.546 -2.959 RESID 27 (Y): HA 4.931 4.931 4.597 0.334 RESID 27 (Y): C 170.738 170.738 172.952 -2.214 RESID 27 (Y): CA 55.484 55.484 55.434 0.050 RESID 27 (Y): CB 39.898 39.898 40.030 -0.132 RESID 27 (Y): H 8.756 8.756 9.103 -0.347 RESID 28 (Y): N 117.065 117.065 116.935 0.130 RESID 28 (Y): HA 5.279 5.279 5.222 0.057 RESID 28 (Y): C 174.276 174.276 174.544 -0.268 RESID 28 (Y): CA 57.193 57.193 56.068 1.125 RESID 28 (Y): CB 41.315 41.315 41.304 0.011 RESID 28 (Y): H 9.024 9.024 8.488 0.536 RESID 29 (F): N 124.816 124.816 122.515 2.301 RESID 29 (F): HA 5.625 5.625 5.053 0.572 RESID 29 (F): C 172.638 172.638 173.235 -0.597 RESID 29 (F): CA 55.977 55.977 56.011 -0.034 RESID 29 (F): CB 44.449 44.449 42.611 1.838 RESID 29 (F): H 9.442 9.442 9.638 -0.196 RESID 30 (N): N 128.938 128.938 126.835 2.103 RESID 30 (N): HA 4.450 4.450 4.256 0.194 RESID 30 (N): C 174.648 174.648 175.241 -0.593 RESID 30 (N): CA 50.619 50.619 51.635 -1.016 RESID 30 (N): CB 38.193 38.193 37.949 0.244 RESID 30 (N): H 8.123 8.123 8.615 -0.492 RESID 31 (H): N 121.514 121.514 122.232 -0.718 RESID 31 (H): HA 4.110 4.110 4.245 -0.135 RESID 31 (H): C 176.224 176.224 175.665 0.559 RESID 31 (H): CA 57.889 57.889 57.181 0.708 RESID 31 (H): CB 30.487 30.487 29.325 1.162 RESID 31 (H): H 8.201 8.201 8.015 0.186 RESID 32 (I): N 121.479 121.479 120.392 1.087 RESID 32 (I): HA 3.852 3.852 3.959 -0.107 RESID 32 (I): C 178.171 178.171 177.048 1.123 RESID 32 (I): CA 63.409 63.409 62.629 0.780 RESID 32 (I): CB 37.191 37.191 38.547 -1.356 RESID 32 (I): H 8.260 8.260 7.917 0.343 RESID 33 (T): N 107.936 107.936 112.528 -4.592 RESID 33 (T): HA 4.106 4.106 4.449 -0.343 RESID 33 (T): C 176.108 176.108 174.473 1.635 RESID 33 (T): CA 61.293 61.293 61.320 -0.027 RESID 33 (T): CB 70.098 70.098 69.864 0.234 RESID 33 (T): H 7.424 7.424 8.212 -0.788 RESID 34 (N): N 118.213 118.213 119.383 -1.170 RESID 34 (N): HA 4.131 4.131 4.596 -0.465 RESID 34 (N): C 173.368 173.368 173.708 -0.340 RESID 34 (N): CA 55.065 55.065 54.427 0.638 RESID 34 (N): CB 37.599 37.599 37.470 0.129 RESID 34 (N): H 8.088 8.088 7.808 0.280 RESID 35 (A): N 121.789 121.789 121.152 0.637 RESID 35 (A): HA 4.454 4.454 4.767 -0.313 RESID 35 (A): C 175.462 175.462 175.496 -0.034 RESID 35 (A): CA 52.112 52.112 50.721 1.391 RESID 35 (A): CB 20.897 20.897 21.587 -0.690 RESID 35 (A): H 7.142 7.142 7.407 -0.265 RESID 36 (S): N 112.101 112.101 118.365 -6.264 RESID 36 (S): HA 6.041 6.041 5.561 0.480 RESID 36 (S): C 174.028 174.028 173.380 0.648 RESID 36 (S): CA 56.962 56.962 57.206 -0.244 RESID 36 (S): CB 66.789 66.789 65.912 0.877 RESID 36 (S): H 8.290 8.290 8.657 -0.367 RESID 37 (Q): N 116.631 116.631 120.388 -3.757 RESID 37 (Q): HA 4.856 4.856 4.464 0.392 RESID 37 (Q): C 174.644 174.644 174.807 -0.163 RESID 37 (Q): CA 54.723 54.723 54.863 -0.140 RESID 37 (Q): CB 32.099 32.099 30.475 1.624 RESID 37 (Q): H 9.377 9.377 9.146 0.231 RESID 38 (W): N 120.543 120.543 119.584 0.959 RESID 38 (W): HA 5.025 5.025 4.620 0.405 RESID 38 (W): C 177.164 177.164 175.960 1.204 RESID 38 (W): CA 58.855 58.855 57.094 1.761 RESID 38 (W): CB 30.786 30.786 29.462 1.323 RESID 38 (W): H 8.631 8.631 7.687 0.944 RESID 39 (E): N 117.041 117.041 121.454 -4.413 RESID 39 (E): HA 4.416 4.416 4.426 -0.010 RESID 39 (E): C 175.723 175.723 176.370 -0.647 RESID 39 (E): CA 55.965 55.965 56.056 -0.091 RESID 39 (E): CB 30.292 30.292 29.981 0.311 RESID 39 (E): H 8.129 8.129 7.797 0.332 RESID 40 (R): N 125.150 125.150 126.739 -1.589 RESID 40 (R): HA 2.647 2.647 3.772 -1.125 RESID 40 (R): C 174.617 174.617 175.170 -0.553 RESID 40 (R): CA 54.192 54.192 55.421 -1.229 RESID 40 (R): CB 30.062 30.062 29.336 0.726 RESID 40 (R): H 8.535 8.535 8.645 -0.110 RESID 41 (P): HA 3.926 3.926 4.169 -0.243 RESID 41 (P): C 175.438 175.438 175.778 -0.340 RESID 41 (P): CA 61.917 61.917 62.321 -0.404 RESID 41 (P): CB 31.366 31.366 31.483 -0.117 RESID 42 (S): N 115.552 115.552 113.842 1.710 RESID 42 (S): HA 4.323 4.323 4.592 -0.269 RESID 42 (S): C 173.810 173.810 173.274 0.536 RESID 42 (S): CA 57.902 57.902 58.534 -0.632 RESID 42 (S): CB 64.522 64.522 63.277 1.245 RESID 42 (S): H 8.196 8.196 8.183 0.013 N HA C CA CB H RESID 3 (E): 4.793 -0.095 0.586 0.703 -0.642 0.824 RESID 4 (H): 3.067 -0.036 0.465 -0.132 -0.200 -0.239 RESID 5 (M): 1.997 -0.219 0.787 1.523 1.680 0.439 RESID 6 (A): -1.461 -0.019 1.293 0.550 0.900 -0.139 RESID 7 (D): -1.879 0.090 -1.580 -1.558 -0.807 0.449 RESID 8 (E): 1.534 0.260 -0.948 -1.954 1.712 -0.371 RESID 9 (E): 2.518 -0.042 -0.883 -0.082 1.296 0.122 RESID 10 (K): 4.705 0.150 0.204 0.548 1.350 0.868 RESID 11 (L): 3.225 0.625 -1.823 -1.711 1.296 1.072 RESID 12 (P): ----- 0.232 ----- 0.150 -0.954 ----- RESID 13 (P): ----- 0.090 -0.862 0.973 -0.091 ----- RESID 14 (G): 4.113 ----- -0.872 -0.360 ----- 0.176 RESID 15 (W): -2.730 0.535 0.729 0.096 1.816 -0.017 RESID 16 (E): 1.859 0.212 -0.476 -0.246 0.712 1.421 RESID 17 (K): -0.175 -0.366 -0.582 0.723 1.930 0.241 RESID 18 (R): 2.892 -0.208 -1.144 0.135 0.446 0.548 RESID 19 (M): -3.388 -0.203 1.078 -0.135 -0.977 -0.363 RESID 20 (S): -0.160 0.296 0.985 -0.497 -0.407 -0.190 RESID 21 (R): ----- 0.057 ----- 0.559 -0.010 ----- RESID 22 (S): ----- 0.136 ----- -0.519 -0.361 ----- RESID 23 (S): ----- 0.056 2.255 -0.229 -0.527 ----- RESID 24 (G): 0.862 ----- 0.186 1.125 ----- -0.134 RESID 25 (R): -2.699 -0.256 0.671 2.409 0.515 -0.305 RESID 26 (V): -3.054 0.527 -0.761 -1.272 1.768 -0.269 RESID 27 (Y): -2.959 0.334 -2.214 0.050 -0.132 -0.347 RESID 28 (Y): 0.130 0.057 -0.268 1.125 0.011 0.536 RESID 29 (F): 2.301 0.572 -0.597 -0.034 1.838 -0.196 RESID 30 (N): 2.103 0.194 -0.593 -1.016 0.244 -0.492 RESID 31 (H): -0.718 -0.135 0.559 0.708 1.162 0.186 RESID 32 (I): 1.087 -0.107 1.123 0.780 -1.356 0.343 RESID 33 (T): -4.592 -0.343 1.635 -0.027 0.234 -0.788 RESID 34 (N): -1.170 -0.465 -0.340 0.638 0.129 0.280 RESID 35 (A): 0.637 -0.313 -0.034 1.391 -0.690 -0.265 RESID 36 (S): -6.264 0.480 0.648 -0.244 0.877 -0.367 RESID 37 (Q): -3.757 0.392 -0.163 -0.140 1.624 0.231 RESID 38 (W): 0.959 0.405 1.204 1.761 1.323 0.944 RESID 39 (E): -4.413 -0.010 -0.647 -0.091 0.311 0.332 RESID 40 (R): -1.589 -1.125 -0.553 -1.229 0.726 -0.110 RESID 41 (P): ----- -0.243 -0.340 -0.404 -0.117 ----- RESID 42 (S): 1.710 -0.269 0.536 -0.632 1.245 0.013 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 34 Average Difference: 0.015 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 43 Average Difference: -0.054 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 38 Average Difference: 0.004 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 41 Average Difference: -0.064 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 39 Average Difference: -0.455 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 34 Average Difference: -0.130 +/- 0.498 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.356 4.356 4.458 -0.102 RESID 2 (L): C 177.736 177.736 176.195 1.541 RESID 2 (L): CA 55.618 55.618 55.142 0.476 RESID 2 (L): CB 42.281 42.281 41.399 0.882 RESID 3 (E): N 121.428 121.428 120.380 1.048 RESID 3 (E): HA 4.242 4.242 4.456 -0.214 RESID 3 (E): C 176.304 176.304 175.762 0.542 RESID 3 (E): CA 57.140 57.140 55.981 1.159 RESID 3 (E): CB 29.773 29.773 31.599 -1.826 RESID 3 (E): H 8.891 8.891 8.037 0.854 RESID 4 (H): N 120.267 120.267 118.186 2.081 RESID 4 (H): HA 4.613 4.613 4.655 -0.042 RESID 4 (H): C 175.467 175.467 174.861 0.606 RESID 4 (H): CA 56.692 56.692 56.572 0.120 RESID 4 (H): CB 30.899 30.899 30.643 0.256 RESID 4 (H): H 8.286 8.286 8.550 -0.264 RESID 5 (M): N 122.179 122.179 121.628 0.551 RESID 5 (M): HA 4.472 4.472 4.603 -0.131 RESID 5 (M): C 175.831 175.831 175.760 0.071 RESID 5 (M): CA 55.348 55.348 54.443 0.905 RESID 5 (M): CB 32.911 32.911 31.081 1.830 RESID 5 (M): H 8.224 8.224 8.259 -0.035 RESID 6 (A): N 125.265 125.265 124.861 0.404 RESID 6 (A): HA 4.304 4.304 4.602 -0.298 RESID 6 (A): C 177.596 177.596 176.717 0.879 RESID 6 (A): CA 52.679 52.679 51.880 0.799 RESID 6 (A): CB 19.297 19.297 19.003 0.294 RESID 6 (A): H 8.372 8.372 8.395 -0.023 RESID 7 (D): N 119.846 119.846 118.672 1.174 RESID 7 (D): HA 4.599 4.599 4.661 -0.062 RESID 7 (D): C 176.400 176.400 177.364 -0.964 RESID 7 (D): CA 54.597 54.597 54.801 -0.204 RESID 7 (D): CB 41.252 41.252 41.347 -0.095 RESID 7 (D): H 8.382 8.382 8.215 0.167 RESID 8 (E): N 121.200 121.200 120.167 1.033 RESID 8 (E): HA 4.283 4.283 4.262 0.021 RESID 8 (E): C 176.564 176.564 176.862 -0.298 RESID 8 (E): CA 56.791 56.791 57.338 -0.547 RESID 8 (E): CB 30.359 30.359 29.551 0.808 RESID 8 (E): H 8.417 8.417 8.288 0.129 RESID 9 (E): N 121.984 121.984 118.908 3.076 RESID 9 (E): HA 4.255 4.255 3.983 0.272 RESID 9 (E): C 176.217 176.217 175.370 0.847 RESID 9 (E): CA 56.528 56.528 57.530 -1.002 RESID 9 (E): CB 30.424 30.424 28.513 1.911 RESID 9 (E): H 8.425 8.425 8.368 0.057 RESID 10 (K): N 123.894 123.894 115.399 8.495 RESID 10 (K): HA 4.322 4.322 3.929 0.393 RESID 10 (K): C 176.274 176.274 176.521 -0.247 RESID 10 (K): CA 56.401 56.401 56.811 -0.410 RESID 10 (K): CB 32.607 32.607 30.301 2.306 RESID 10 (K): H 8.355 8.355 8.200 0.155 RESID 11 (L): N 125.448 125.448 121.171 4.277 RESID 11 (L): HA 4.708 4.708 4.009 0.699 RESID 11 (L): C 174.153 174.153 175.993 -1.840 RESID 11 (L): CA 52.660 52.660 53.988 -1.328 RESID 11 (L): CB 42.469 42.469 41.187 1.282 RESID 11 (L): H 8.631 8.631 7.794 0.837 RESID 12 (P): HA 4.889 4.889 4.633 0.256 RESID 12 (P): CA 61.545 61.545 61.287 0.258 RESID 12 (P): CB 29.837 29.837 30.780 -0.943 RESID 13 (P): HA 4.382 4.382 4.323 0.059 RESID 13 (P): C 177.066 177.066 177.618 -0.552 RESID 13 (P): CA 64.387 64.387 64.120 0.267 RESID 13 (P): CB 31.992 31.992 31.575 0.417 RESID 14 (G): N 111.904 111.904 110.513 1.391 RESID 14 (G): C 172.895 172.895 173.795 -0.900 RESID 14 (G): CA 44.983 44.983 44.496 0.487 RESID 14 (G): H 8.792 8.792 8.479 0.313 RESID 15 (W): N 117.202 117.202 120.431 -3.229 RESID 15 (W): HA 5.325 5.325 4.869 0.456 RESID 15 (W): C 176.565 176.565 176.300 0.265 RESID 15 (W): CA 57.194 57.194 57.161 0.033 RESID 15 (W): CB 32.583 32.583 30.405 2.178 RESID 15 (W): H 7.403 7.403 7.774 -0.371 RESID 16 (E): N 120.928 120.928 122.437 -1.509 RESID 16 (E): HA 4.879 4.879 4.656 0.223 RESID 16 (E): C 174.084 174.084 175.341 -1.257 RESID 16 (E): CA 54.808 54.808 54.980 -0.172 RESID 16 (E): CB 34.707 34.707 33.486 1.221 RESID 16 (E): H 9.855 9.855 8.602 1.253 RESID 17 (K): N 125.558 125.558 127.166 -1.608 RESID 17 (K): HA 4.457 4.457 4.729 -0.272 RESID 17 (K): C 175.463 175.463 176.173 -0.710 RESID 17 (K): CA 56.121 56.121 56.158 -0.037 RESID 17 (K): CB 34.015 34.015 31.950 2.065 RESID 17 (K): H 8.981 8.981 8.817 0.164 RESID 18 (R): N 126.826 126.826 125.416 1.410 RESID 18 (R): HA 4.473 4.473 4.627 -0.154 RESID 18 (R): C 173.197 173.197 173.829 -0.632 RESID 18 (R): CA 54.534 54.534 54.217 0.317 RESID 18 (R): CB 34.633 34.633 33.931 0.702 RESID 18 (R): H 8.823 8.823 8.720 0.103 RESID 19 (M): N 117.434 117.434 119.548 -2.114 RESID 19 (M): HA 4.948 4.948 5.090 -0.142 RESID 19 (M): C 176.693 176.693 175.339 1.354 RESID 19 (M): CA 54.110 54.110 54.155 -0.045 RESID 19 (M): CB 34.442 34.442 36.435 -1.993 RESID 19 (M): H 8.257 8.257 8.468 -0.211 RESID 20 (S): N 121.115 121.115 121.062 0.053 RESID 20 (S): HA 4.788 4.788 4.633 0.155 RESID 20 (S): C 176.191 176.191 175.477 0.714 RESID 20 (S): CA 57.775 57.775 58.323 -0.548 RESID 20 (S): CB 63.433 63.433 63.692 -0.259 RESID 20 (S): H 9.065 9.065 9.187 -0.122 RESID 21 (R): HA 4.199 4.199 4.082 0.117 RESID 21 (R): CA 58.504 58.504 58.436 0.068 RESID 21 (R): CB 30.032 30.032 29.895 0.137 RESID 22 (S): HA 4.418 4.418 4.270 0.148 RESID 22 (S): CA 59.979 59.979 60.407 -0.428 RESID 22 (S): CB 62.892 62.892 63.330 -0.438 RESID 23 (S): HA 4.672 4.672 4.608 0.064 RESID 23 (S): C 175.707 175.707 174.745 0.962 RESID 23 (S): CA 58.279 58.279 57.958 0.321 RESID 23 (S): CB 65.694 65.694 64.985 0.709 RESID 24 (G): N 112.205 112.205 110.981 1.224 RESID 24 (G): C 173.424 173.424 174.134 -0.710 RESID 24 (G): CA 46.317 46.317 45.151 1.166 RESID 24 (G): H 8.170 8.170 8.464 -0.294 RESID 25 (R): N 119.359 119.359 121.009 -1.650 RESID 25 (R): HA 4.514 4.514 4.584 -0.070 RESID 25 (R): C 176.089 176.089 175.954 0.135 RESID 25 (R): CA 56.111 56.111 54.589 1.522 RESID 25 (R): CB 32.780 32.780 30.903 1.877 RESID 25 (R): H 7.695 7.695 7.676 0.019 RESID 26 (V): N 124.995 124.995 127.578 -2.583 RESID 26 (V): HA 4.750 4.750 4.372 0.378 RESID 26 (V): C 175.248 175.248 176.499 -1.251 RESID 26 (V): CA 62.247 62.247 63.213 -0.966 RESID 26 (V): CB 33.016 33.016 31.296 1.720 RESID 26 (V): H 8.570 8.570 8.730 -0.160 RESID 27 (Y): N 121.587 121.587 123.816 -2.229 RESID 27 (Y): HA 4.931 4.931 4.715 0.216 RESID 27 (Y): C 170.738 170.738 173.200 -2.462 RESID 27 (Y): CA 55.484 55.484 55.535 -0.051 RESID 27 (Y): CB 39.898 39.898 40.514 -0.616 RESID 27 (Y): H 8.756 8.756 9.149 -0.393 RESID 28 (Y): N 117.065 117.065 117.158 -0.093 RESID 28 (Y): HA 5.279 5.279 5.159 0.120 RESID 28 (Y): C 174.276 174.276 174.699 -0.423 RESID 28 (Y): CA 57.193 57.193 55.935 1.258 RESID 28 (Y): CB 41.315 41.315 40.385 0.930 RESID 28 (Y): H 9.024 9.024 8.356 0.668 RESID 29 (F): N 124.816 124.816 123.084 1.732 RESID 29 (F): HA 5.625 5.625 4.879 0.746 RESID 29 (F): C 172.638 172.638 173.356 -0.718 RESID 29 (F): CA 55.977 55.977 55.898 0.079 RESID 29 (F): CB 44.449 44.449 42.337 2.112 RESID 29 (F): H 9.442 9.442 9.271 0.171 RESID 30 (N): N 128.938 128.938 127.351 1.587 RESID 30 (N): HA 4.450 4.450 4.190 0.260 RESID 30 (N): C 174.648 174.648 175.175 -0.527 RESID 30 (N): CA 50.619 50.619 51.032 -0.413 RESID 30 (N): CB 38.193 38.193 37.255 0.938 RESID 30 (N): H 8.123 8.123 8.458 -0.335 RESID 31 (H): N 121.514 121.514 121.858 -0.344 RESID 31 (H): HA 4.110 4.110 3.933 0.177 RESID 31 (H): C 176.224 176.224 175.899 0.325 RESID 31 (H): CA 57.889 57.889 57.398 0.491 RESID 31 (H): CB 30.487 30.487 29.247 1.240 RESID 31 (H): H 8.201 8.201 8.118 0.083 RESID 32 (I): N 121.479 121.479 120.007 1.472 RESID 32 (I): HA 3.852 3.852 3.902 -0.050 RESID 32 (I): C 178.171 178.171 177.076 1.095 RESID 32 (I): CA 63.409 63.409 62.675 0.734 RESID 32 (I): CB 37.191 37.191 38.124 -0.933 RESID 32 (I): H 8.260 8.260 7.630 0.630 RESID 33 (T): N 107.936 107.936 111.725 -3.789 RESID 33 (T): HA 4.106 4.106 4.406 -0.300 RESID 33 (T): C 176.108 176.108 174.421 1.687 RESID 33 (T): CA 61.293 61.293 60.733 0.559 RESID 33 (T): CB 70.098 70.098 69.867 0.231 RESID 33 (T): H 7.424 7.424 7.523 -0.099 RESID 34 (N): N 118.213 118.213 118.850 -0.637 RESID 34 (N): HA 4.131 4.131 4.548 -0.417 RESID 34 (N): C 173.368 173.368 173.638 -0.270 RESID 34 (N): CA 55.065 55.065 54.506 0.559 RESID 34 (N): CB 37.599 37.599 37.620 -0.021 RESID 34 (N): H 8.088 8.088 7.967 0.121 RESID 35 (A): N 121.789 121.789 121.650 0.139 RESID 35 (A): HA 4.454 4.454 4.679 -0.225 RESID 35 (A): C 175.462 175.462 175.646 -0.184 RESID 35 (A): CA 52.112 52.112 50.939 1.173 RESID 35 (A): CB 20.897 20.897 20.637 0.260 RESID 35 (A): H 7.142 7.142 7.286 -0.144 RESID 36 (S): N 112.101 112.101 118.523 -6.422 RESID 36 (S): HA 6.041 6.041 5.517 0.524 RESID 36 (S): C 174.028 174.028 173.312 0.716 RESID 36 (S): CA 56.962 56.962 57.332 -0.370 RESID 36 (S): CB 66.789 66.789 65.862 0.927 RESID 36 (S): H 8.290 8.290 8.679 -0.389 RESID 37 (Q): N 116.631 116.631 120.142 -3.511 RESID 37 (Q): HA 4.856 4.856 4.317 0.539 RESID 37 (Q): C 174.644 174.644 174.596 0.048 RESID 37 (Q): CA 54.723 54.723 55.081 -0.358 RESID 37 (Q): CB 32.099 32.099 29.874 2.225 RESID 37 (Q): H 9.377 9.377 9.097 0.280 RESID 38 (W): N 120.543 120.543 119.298 1.245 RESID 38 (W): HA 5.025 5.025 4.438 0.587 RESID 38 (W): C 177.164 177.164 175.837 1.327 RESID 38 (W): CA 58.855 58.855 56.307 2.548 RESID 38 (W): CB 30.786 30.786 29.395 1.391 RESID 38 (W): H 8.631 8.631 7.578 1.053 RESID 39 (E): N 117.041 117.041 121.571 -4.530 RESID 39 (E): HA 4.416 4.416 4.427 -0.011 RESID 39 (E): C 175.723 175.723 176.417 -0.694 RESID 39 (E): CA 55.965 55.965 55.748 0.217 RESID 39 (E): CB 30.292 30.292 29.577 0.715 RESID 39 (E): H 8.129 8.129 7.824 0.305 RESID 40 (R): N 125.150 125.150 126.730 -1.580 RESID 40 (R): HA 2.647 2.647 3.835 -1.188 RESID 40 (R): C 174.617 174.617 175.174 -0.557 RESID 40 (R): CA 54.192 54.192 55.805 -1.613 RESID 40 (R): CB 30.062 30.062 29.279 0.783 RESID 40 (R): H 8.535 8.535 8.542 -0.007 RESID 41 (P): HA 3.926 3.926 4.258 -0.332 RESID 41 (P): C 175.438 175.438 175.433 0.005 RESID 41 (P): CA 61.917 61.917 62.243 -0.326 RESID 41 (P): CB 31.366 31.366 31.608 -0.242 RESID 42 (S): N 115.552 115.552 113.083 2.469 RESID 42 (S): HA 4.323 4.323 4.522 -0.199 RESID 42 (S): C 173.810 173.810 173.293 0.517 RESID 42 (S): CA 57.902 57.902 57.998 -0.097 RESID 42 (S): CB 64.522 64.522 63.968 0.555 RESID 42 (S): H 8.196 8.196 8.128 0.068 N HA C CA CB H RESID 3 (E): 1.048 -0.214 0.542 1.159 -1.826 0.854 RESID 4 (H): 2.081 -0.042 0.606 0.120 0.256 -0.264 RESID 5 (M): 0.551 -0.131 0.071 0.905 1.830 -0.035 RESID 6 (A): 0.404 -0.298 0.879 0.799 0.294 -0.023 RESID 7 (D): 1.174 -0.062 -0.964 -0.204 -0.095 0.167 RESID 8 (E): 1.033 0.021 -0.298 -0.547 0.808 0.129 RESID 9 (E): 3.076 0.272 0.847 -1.002 1.911 0.057 RESID 10 (K): 8.495 0.393 -0.247 -0.410 2.306 0.155 RESID 11 (L): 4.277 0.699 -1.840 -1.328 1.282 0.837 RESID 12 (P): ----- 0.256 ----- 0.258 -0.943 ----- RESID 13 (P): ----- 0.059 -0.552 0.267 0.417 ----- RESID 14 (G): 1.391 ----- -0.900 0.487 ----- 0.313 RESID 15 (W): -3.229 0.456 0.265 0.033 2.178 -0.371 RESID 16 (E): -1.509 0.223 -1.257 -0.172 1.221 1.253 RESID 17 (K): -1.608 -0.272 -0.710 -0.037 2.065 0.164 RESID 18 (R): 1.410 -0.154 -0.632 0.317 0.702 0.103 RESID 19 (M): -2.114 -0.142 1.354 -0.045 -1.993 -0.211 RESID 20 (S): 0.053 0.155 0.714 -0.548 -0.259 -0.122 RESID 21 (R): ----- 0.117 ----- 0.068 0.137 ----- RESID 22 (S): ----- 0.148 ----- -0.428 -0.438 ----- RESID 23 (S): ----- 0.064 0.962 0.321 0.709 ----- RESID 24 (G): 1.224 ----- -0.710 1.166 ----- -0.294 RESID 25 (R): -1.650 -0.070 0.135 1.522 1.877 0.019 RESID 26 (V): -2.583 0.378 -1.251 -0.966 1.720 -0.160 RESID 27 (Y): -2.229 0.216 -2.462 -0.051 -0.616 -0.393 RESID 28 (Y): -0.093 0.120 -0.423 1.258 0.930 0.668 RESID 29 (F): 1.732 0.746 -0.718 0.079 2.112 0.171 RESID 30 (N): 1.587 0.260 -0.527 -0.413 0.938 -0.335 RESID 31 (H): -0.344 0.177 0.325 0.491 1.240 0.083 RESID 32 (I): 1.472 -0.050 1.095 0.734 -0.933 0.630 RESID 33 (T): -3.789 -0.300 1.687 0.559 0.231 -0.099 RESID 34 (N): -0.637 -0.417 -0.270 0.559 -0.021 0.121 RESID 35 (A): 0.139 -0.225 -0.184 1.173 0.260 -0.144 RESID 36 (S): -6.422 0.524 0.716 -0.370 0.927 -0.389 RESID 37 (Q): -3.511 0.539 0.048 -0.358 2.225 0.280 RESID 38 (W): 1.245 0.587 1.327 2.548 1.391 1.053 RESID 39 (E): -4.530 -0.011 -0.694 0.217 0.715 0.305 RESID 40 (R): -1.580 -1.188 -0.557 -1.613 0.783 -0.007 RESID 41 (P): ----- -0.332 0.005 -0.326 -0.242 ----- RESID 42 (S): 2.469 -0.199 0.517 -0.097 0.555 0.068 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 34 Average Difference: 0.028 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 43 Average Difference: -0.080 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 38 Average Difference: 0.041 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 41 Average Difference: -0.161 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 39 Average Difference: -0.655 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 34 Average Difference: -0.135 +/- 0.412 ppm