For BMRB entry 19998: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 125.822 -1.912 RESID 2 (A): HA 4.464 4.464 4.932 -0.468 RESID 2 (A): C 174.673 174.673 176.556 -1.883 RESID 2 (A): CA 52.168 52.168 52.251 -0.083 RESID 2 (A): CB 19.690 19.690 19.040 0.650 RESID 2 (A): H 8.561 8.561 8.162 0.399 RESID 3 (C): N 117.207 117.207 118.675 -1.468 RESID 3 (C): HA 4.965 4.965 4.651 0.314 RESID 3 (C): C 170.808 170.808 172.454 -1.646 RESID 3 (C): CA 54.754 54.754 57.431 -2.677 RESID 3 (C): CB 44.067 44.067 28.824 15.243 RESID 3 (C): H 8.335 8.335 8.293 0.042 RESID 4 (L): N 121.828 121.828 122.778 -0.950 RESID 4 (L): HA 4.345 4.345 4.610 -0.265 RESID 4 (L): C 172.234 172.234 177.233 -4.999 RESID 4 (L): CA 54.223 54.223 54.035 0.188 RESID 4 (L): CB 44.578 44.578 43.878 0.700 RESID 4 (L): H 8.815 8.815 8.370 0.445 RESID 5 (G): N 107.508 107.508 110.463 -2.955 RESID 5 (G): C 169.768 169.768 173.412 -3.644 RESID 5 (G): CA 43.052 43.052 44.018 -0.966 RESID 5 (G): H 7.999 7.999 8.332 -0.333 RESID 6 (F): N 116.953 116.953 120.412 -3.459 RESID 6 (F): HA 3.619 3.619 3.938 -0.319 RESID 6 (F): C 174.967 174.967 177.359 -2.392 RESID 6 (F): CA 60.101 60.101 58.683 1.418 RESID 6 (F): CB 39.506 39.506 39.033 0.472 RESID 6 (F): H 8.392 8.392 8.265 0.127 RESID 7 (G): N 115.074 115.074 114.544 0.530 RESID 7 (G): C 171.017 171.017 173.454 -2.437 RESID 7 (G): CA 44.844 44.844 44.714 0.130 RESID 7 (G): H 8.645 8.645 7.552 1.093 RESID 8 (K): N 120.051 120.051 120.778 -0.727 RESID 8 (K): HA 4.313 4.313 4.664 -0.351 RESID 8 (K): C 173.878 173.878 176.101 -2.223 RESID 8 (K): CA 54.570 54.570 54.063 0.507 RESID 8 (K): CB 32.391 32.391 34.198 -1.807 RESID 8 (K): H 7.429 7.429 7.381 0.048 RESID 9 (S): N 117.004 117.004 117.559 -0.555 RESID 9 (S): HA 4.315 4.315 4.666 -0.351 RESID 9 (S): C 170.486 170.486 174.385 -3.899 RESID 9 (S): CB 63.355 63.355 62.200 1.155 RESID 9 (S): H 8.542 8.542 8.525 0.017 RESID 10 (C): N 119.238 119.238 120.709 -1.471 RESID 10 (C): HA 4.833 4.833 4.746 0.087 RESID 10 (C): C 168.106 168.106 173.155 -5.049 RESID 10 (C): CA 53.907 53.907 56.436 -2.529 RESID 10 (C): CB 45.841 45.841 30.287 15.554 RESID 10 (C): H 8.188 8.188 8.240 -0.052 RESID 11 (N): N 119.594 119.594 119.192 0.402 RESID 11 (N): HA 5.124 5.124 5.190 -0.066 RESID 11 (N): CA 48.476 48.476 49.758 -1.282 RESID 11 (N): CB 40.000 40.000 41.077 -1.077 RESID 11 (N): H 9.129 9.129 8.629 0.500 RESID 12 (P): HA 3.848 3.848 4.432 -0.584 RESID 12 (P): C 174.197 174.197 178.078 -3.881 RESID 12 (P): CA 64.689 64.689 64.699 -0.010 RESID 12 (P): CB 31.883 31.883 32.135 -0.252 RESID 13 (S): N 110.351 110.351 112.516 -2.165 RESID 13 (S): HA 4.394 4.394 4.251 0.143 RESID 13 (S): C 170.980 170.980 174.147 -3.167 RESID 13 (S): CA 59.326 59.326 60.313 -0.987 RESID 13 (S): CB 63.380 63.380 62.900 0.480 RESID 13 (S): H 7.785 7.785 8.428 -0.643 RESID 14 (N): N 120.660 120.660 118.712 1.948 RESID 14 (N): HA 4.638 4.638 4.883 -0.245 RESID 14 (N): C 171.412 171.412 173.453 -2.041 RESID 14 (N): CA 52.806 52.806 51.725 1.081 RESID 14 (N): CB 37.810 37.810 39.105 -1.295 RESID 14 (N): H 7.613 7.613 7.805 -0.192 RESID 15 (D): N 124.062 124.062 120.962 3.100 RESID 15 (D): HA 4.110 4.110 4.530 -0.420 RESID 15 (D): C 174.918 174.918 175.717 -0.799 RESID 15 (D): CA 55.774 55.774 54.881 0.893 RESID 15 (D): CB 41.360 41.360 40.595 0.765 RESID 15 (D): H 8.695 8.695 8.026 0.669 RESID 16 (Q): N 127.008 127.008 122.848 4.160 RESID 16 (Q): HA 4.613 4.613 4.551 0.062 RESID 16 (Q): C 173.874 173.874 174.021 -0.147 RESID 16 (Q): CA 54.522 54.522 54.911 -0.389 RESID 16 (Q): CB 28.327 28.327 29.016 -0.689 RESID 16 (Q): H 8.041 8.041 8.531 -0.490 RESID 17 (C): N 122.234 122.234 119.005 3.229 RESID 17 (C): HA 4.983 4.983 4.809 0.174 RESID 17 (C): C 173.908 173.908 174.764 -0.856 RESID 17 (C): CA 56.486 56.486 57.728 -1.242 RESID 17 (C): CB 38.906 38.906 30.522 8.384 RESID 17 (C): H 9.314 9.314 8.217 1.097 RESID 18 (C): N 118.883 118.883 122.644 -3.761 RESID 18 (C): HA 4.608 4.608 4.525 0.083 RESID 18 (C): C 172.722 172.722 176.025 -3.303 RESID 18 (C): CA 55.521 55.521 59.087 -3.566 RESID 18 (C): CB 41.367 41.367 26.199 15.168 RESID 18 (C): H 9.192 9.192 8.553 0.639 RESID 19 (K): N 131.730 131.730 126.364 5.366 RESID 19 (K): HA 4.332 4.332 4.108 0.224 RESID 19 (K): C 177.997 177.997 178.900 -0.903 RESID 19 (K): CA 58.426 58.426 59.131 -0.705 RESID 19 (K): CB 31.319 31.319 32.313 -0.994 RESID 19 (K): H 8.890 8.890 8.550 0.340 RESID 20 (S): N 115.887 115.887 114.530 1.357 RESID 20 (S): HA 4.334 4.334 4.283 0.051 RESID 20 (S): C 172.946 172.946 175.475 -2.529 RESID 20 (S): CA 60.311 60.311 60.789 -0.478 RESID 20 (S): CB 62.327 62.327 62.975 -0.648 RESID 20 (S): H 8.856 8.856 8.559 0.297 RESID 21 (S): N 116.191 116.191 114.746 1.445 RESID 21 (S): HA 4.833 4.833 4.594 0.239 RESID 21 (S): C 170.505 170.505 173.154 -2.649 RESID 21 (S): CA 57.500 57.500 58.222 -0.722 RESID 21 (S): CB 63.852 63.852 63.506 0.346 RESID 21 (S): H 7.068 7.068 7.603 -0.535 RESID 22 (S): N 111.723 111.723 115.716 -3.993 RESID 22 (S): HA 4.099 4.099 4.141 -0.042 RESID 22 (S): C 170.369 170.369 172.945 -2.576 RESID 22 (S): CA 59.140 59.140 59.785 -0.645 RESID 22 (S): CB 61.339 61.339 61.259 0.080 RESID 22 (S): H 8.113 8.113 8.248 -0.135 RESID 23 (L): N 115.988 115.988 118.814 -2.826 RESID 23 (L): HA 4.898 4.898 4.787 0.111 RESID 23 (L): C 173.712 173.712 175.587 -1.875 RESID 23 (L): CA 53.083 53.083 53.343 -0.260 RESID 23 (L): CB 46.062 46.062 44.962 1.100 RESID 23 (L): H 7.111 7.111 7.617 -0.506 RESID 24 (A): N 119.898 119.898 120.809 -0.911 RESID 24 (A): HA 4.466 4.466 4.631 -0.165 RESID 24 (A): C 173.491 173.491 174.700 -1.209 RESID 24 (A): CA 51.167 51.167 51.762 -0.595 RESID 24 (A): CB 23.237 23.237 21.645 1.592 RESID 24 (A): H 8.904 8.904 7.764 1.140 RESID 25 (C): N 122.945 122.945 121.151 1.794 RESID 25 (C): HA 4.452 4.452 4.989 -0.537 RESID 25 (C): C 171.574 171.574 175.210 -3.636 RESID 25 (C): CA 56.132 56.132 57.645 -1.513 RESID 25 (C): CB 39.179 39.179 26.635 12.544 RESID 25 (C): H 9.847 9.847 8.678 1.169 RESID 26 (S): N 122.285 122.285 123.392 -1.107 RESID 26 (S): HA 4.543 4.543 4.723 -0.180 RESID 26 (S): CA 57.773 57.773 57.174 0.599 RESID 26 (S): CB 63.789 63.789 65.964 -2.175 RESID 26 (S): H 7.791 7.791 8.394 -0.603 RESID 27 (T): N 122.390 122.390 121.650 0.740 RESID 27 (T): HA 3.778 3.778 4.266 -0.488 RESID 27 (T): C 172.781 172.781 175.125 -2.344 RESID 27 (T): CA 65.390 65.390 64.547 0.843 RESID 27 (T): CB 68.458 68.458 68.673 -0.215 RESID 27 (T): H 8.874 8.874 8.651 0.223 RESID 28 (K): N 118.883 118.883 121.398 -2.515 RESID 28 (K): HA 4.031 4.031 4.161 -0.130 RESID 28 (K): C 174.613 174.613 177.021 -2.408 RESID 28 (K): CA 57.799 57.799 58.282 -0.483 RESID 28 (K): CB 33.164 33.164 32.361 0.804 RESID 28 (K): H 7.609 7.609 7.990 -0.381 RESID 29 (H): N 113.398 113.398 115.193 -1.795 RESID 29 (H): HA 4.284 4.284 4.603 -0.319 RESID 29 (H): CA 55.586 55.586 55.545 0.040 RESID 29 (H): CB 29.062 29.062 30.404 -1.342 RESID 29 (H): H 7.450 7.450 7.970 -0.520 RESID 30 (K): N 116.344 116.344 118.939 -2.595 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.328 0.172 RESID 30 (K): CB 29.609 29.609 30.678 -1.069 RESID 30 (K): H 8.261 8.261 8.428 -0.167 RESID 31 (W): N 117.766 117.766 114.878 2.888 RESID 31 (W): HA 5.477 5.477 5.013 0.464 RESID 31 (W): C 174.754 174.754 174.375 0.379 RESID 31 (W): CA 55.756 55.756 54.259 1.497 RESID 31 (W): CB 30.976 30.976 29.786 1.190 RESID 31 (W): H 8.483 8.483 7.706 0.777 RESID 32 (C): N 118.984 118.984 123.080 -4.096 RESID 32 (C): HA 4.747 4.747 4.296 0.451 RESID 32 (C): C 171.472 171.472 174.730 -3.258 RESID 32 (C): CA 54.733 54.733 59.166 -4.433 RESID 32 (C): CB 39.524 39.524 24.561 14.963 RESID 32 (C): H 8.474 8.474 8.407 0.067 RESID 33 (K): N 124.672 124.672 123.854 0.818 RESID 33 (K): HA 4.717 4.717 4.146 0.571 RESID 33 (K): C 172.236 172.236 175.495 -3.259 RESID 33 (K): CA 54.730 54.730 54.103 0.627 RESID 33 (K): CB 35.429 35.429 33.842 1.587 RESID 33 (K): H 9.027 9.027 8.346 0.681 RESID 34 (Y): N 120.102 120.102 123.677 -3.575 RESID 34 (Y): HA 4.878 4.878 4.555 0.323 RESID 34 (Y): C 174.034 174.034 176.843 -2.809 RESID 34 (Y): CA 59.262 59.262 59.194 0.068 RESID 34 (Y): CB 38.633 38.633 38.072 0.561 RESID 34 (Y): H 8.092 8.092 8.807 -0.715 RESID 35 (E): N 124.362 124.362 126.535 -2.173 RESID 35 (E): HA 4.462 4.462 4.270 0.192 RESID 35 (E): C 172.127 172.127 175.589 -3.462 RESID 35 (E): CA 56.267 56.267 56.621 -0.354 RESID 35 (E): CB 30.852 30.852 29.976 0.876 RESID 35 (E): H 8.754 8.754 8.696 0.058 N HA C CA CB H RESID 3 (C): -1.468 0.314 -1.646 -2.677 15.243 0.042 RESID 4 (L): -0.950 -0.265 -4.999 0.188 0.700 0.445 RESID 5 (G): -2.955 ----- -3.644 -0.966 ----- -0.333 RESID 6 (F): -3.459 -0.319 -2.392 1.418 0.472 0.127 RESID 7 (G): 0.530 ----- -2.437 0.130 ----- 1.093 RESID 8 (K): -0.727 -0.351 -2.223 0.507 -1.807 0.048 RESID 9 (S): -0.555 -0.351 -3.899 ----- 1.155 0.017 RESID 10 (C): -1.471 0.087 -5.049 -2.529 15.554 -0.052 RESID 11 (N): 0.402 -0.066 ----- -1.282 -1.077 0.500 RESID 12 (P): ----- -0.584 -3.881 -0.010 -0.252 ----- RESID 13 (S): -2.165 0.143 -3.167 -0.987 0.480 -0.643 RESID 14 (N): 1.948 -0.245 -2.041 1.081 -1.295 -0.192 RESID 15 (D): 3.100 -0.420 -0.799 0.893 0.765 0.669 RESID 16 (Q): 4.160 0.062 -0.147 -0.389 -0.689 -0.490 RESID 17 (C): 3.229 0.174 -0.856 -1.242 8.384 1.097 RESID 18 (C): -3.761 0.083 -3.303 -3.566 15.168 0.639 RESID 19 (K): 5.366 0.224 -0.903 -0.705 -0.994 0.340 RESID 20 (S): 1.357 0.051 -2.529 -0.478 -0.648 0.297 RESID 21 (S): 1.445 0.239 -2.649 -0.722 0.346 -0.535 RESID 22 (S): -3.993 -0.042 -2.576 -0.645 0.080 -0.135 RESID 23 (L): -2.826 0.111 -1.875 -0.260 1.100 -0.506 RESID 24 (A): -0.911 -0.165 -1.209 -0.595 1.592 1.140 RESID 25 (C): 1.794 -0.537 -3.636 -1.513 12.544 1.169 RESID 26 (S): -1.107 -0.180 ----- 0.599 -2.175 -0.603 RESID 27 (T): 0.740 -0.488 -2.344 0.843 -0.215 0.223 RESID 28 (K): -2.515 -0.130 -2.408 -0.483 0.804 -0.381 RESID 29 (H): -1.795 -0.319 ----- 0.040 -1.342 -0.520 RESID 30 (K): -2.595 -0.330 ----- 0.172 -1.069 -0.167 RESID 31 (W): 2.888 0.464 0.379 1.497 1.190 0.777 RESID 32 (C): -4.096 0.451 -3.258 -4.433 14.963 0.067 RESID 33 (K): 0.818 0.571 -3.259 0.627 1.587 0.681 RESID 34 (Y): -3.575 0.323 -2.809 0.068 0.561 -0.715 RESID 35 (E): -2.173 0.192 -3.462 -0.354 0.876 0.058 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 33 Average Difference: 0.522 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 36 Average Difference: 0.056 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 2.799 ppm Count: 30 Average Difference: 2.497 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 33 Average Difference: 0.481 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 6.084 ppm Count: 32 Average Difference: -2.583 +/- 5.597 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 33 Average Difference: -0.138 +/- 0.557 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 122.495 1.415 RESID 2 (A): HA 4.464 4.464 4.756 -0.292 RESID 2 (A): C 174.673 174.673 176.338 -1.665 RESID 2 (A): CA 52.168 52.168 52.175 -0.007 RESID 2 (A): CB 19.690 19.690 18.931 0.759 RESID 2 (A): H 8.561 8.561 8.375 0.186 RESID 3 (C): N 117.207 117.207 118.952 -1.745 RESID 3 (C): HA 4.965 4.965 4.687 0.278 RESID 3 (C): C 170.808 170.808 172.584 -1.776 RESID 3 (C): CA 54.754 54.754 57.147 -2.393 RESID 3 (C): CB 44.067 44.067 29.043 15.024 RESID 3 (C): H 8.335 8.335 8.236 0.099 RESID 4 (L): N 121.828 121.828 122.655 -0.827 RESID 4 (L): HA 4.345 4.345 4.604 -0.259 RESID 4 (L): C 172.234 172.234 177.204 -4.970 RESID 4 (L): CA 54.223 54.223 54.041 0.182 RESID 4 (L): CB 44.578 44.578 43.998 0.580 RESID 4 (L): H 8.815 8.815 8.353 0.462 RESID 5 (G): N 107.508 107.508 110.365 -2.857 RESID 5 (G): C 169.768 169.768 173.419 -3.651 RESID 5 (G): CA 43.052 43.052 43.986 -0.934 RESID 5 (G): H 7.999 7.999 8.326 -0.327 RESID 6 (F): N 116.953 116.953 120.453 -3.500 RESID 6 (F): HA 3.619 3.619 3.962 -0.343 RESID 6 (F): C 174.967 174.967 177.333 -2.366 RESID 6 (F): CA 60.101 60.101 58.623 1.478 RESID 6 (F): CB 39.506 39.506 39.001 0.505 RESID 6 (F): H 8.392 8.392 8.250 0.142 RESID 7 (G): N 115.074 115.074 114.626 0.448 RESID 7 (G): C 171.017 171.017 173.457 -2.440 RESID 7 (G): CA 44.844 44.844 44.687 0.157 RESID 7 (G): H 8.645 8.645 7.568 1.077 RESID 8 (K): N 120.051 120.051 120.554 -0.503 RESID 8 (K): HA 4.313 4.313 4.604 -0.291 RESID 8 (K): C 173.878 173.878 176.127 -2.249 RESID 8 (K): CA 54.570 54.570 54.126 0.444 RESID 8 (K): CB 32.391 32.391 33.968 -1.577 RESID 8 (K): H 7.429 7.429 7.368 0.061 RESID 9 (S): N 117.004 117.004 118.068 -1.064 RESID 9 (S): HA 4.315 4.315 4.613 -0.298 RESID 9 (S): C 170.486 170.486 174.353 -3.867 RESID 9 (S): CB 63.355 63.355 62.662 0.693 RESID 9 (S): H 8.542 8.542 8.544 -0.002 RESID 10 (C): N 119.238 119.238 120.647 -1.409 RESID 10 (C): HA 4.833 4.833 4.768 0.065 RESID 10 (C): C 168.106 168.106 172.973 -4.867 RESID 10 (C): CA 53.907 53.907 55.973 -2.066 RESID 10 (C): CB 45.841 45.841 30.385 15.456 RESID 10 (C): H 8.188 8.188 8.312 -0.124 RESID 11 (N): N 119.594 119.594 118.793 0.801 RESID 11 (N): HA 5.124 5.124 5.199 -0.075 RESID 11 (N): CA 48.476 48.476 49.733 -1.257 RESID 11 (N): CB 40.000 40.000 41.047 -1.047 RESID 11 (N): H 9.129 9.129 8.612 0.517 RESID 12 (P): HA 3.848 3.848 4.462 -0.614 RESID 12 (P): C 174.197 174.197 178.465 -4.268 RESID 12 (P): CA 64.689 64.689 64.957 -0.268 RESID 12 (P): CB 31.883 31.883 32.257 -0.374 RESID 13 (S): N 110.351 110.351 112.428 -2.077 RESID 13 (S): HA 4.394 4.394 4.238 0.156 RESID 13 (S): C 170.980 170.980 173.975 -2.995 RESID 13 (S): CA 59.326 59.326 59.889 -0.563 RESID 13 (S): CB 63.380 63.380 63.053 0.327 RESID 13 (S): H 7.785 7.785 8.402 -0.617 RESID 14 (N): N 120.660 120.660 118.112 2.548 RESID 14 (N): HA 4.638 4.638 4.895 -0.257 RESID 14 (N): C 171.412 171.412 173.489 -2.077 RESID 14 (N): CA 52.806 52.806 51.722 1.084 RESID 14 (N): CB 37.810 37.810 38.949 -1.139 RESID 14 (N): H 7.613 7.613 7.780 -0.167 RESID 15 (D): N 124.062 124.062 121.430 2.632 RESID 15 (D): HA 4.110 4.110 4.490 -0.380 RESID 15 (D): C 174.918 174.918 175.699 -0.781 RESID 15 (D): CA 55.774 55.774 54.805 0.969 RESID 15 (D): CB 41.360 41.360 40.632 0.729 RESID 15 (D): H 8.695 8.695 7.997 0.698 RESID 16 (Q): N 127.008 127.008 122.267 4.741 RESID 16 (Q): HA 4.613 4.613 4.582 0.031 RESID 16 (Q): C 173.874 173.874 174.059 -0.185 RESID 16 (Q): CA 54.522 54.522 54.776 -0.254 RESID 16 (Q): CB 28.327 28.327 29.120 -0.793 RESID 16 (Q): H 8.041 8.041 8.580 -0.539 RESID 17 (C): N 122.234 122.234 119.010 3.224 RESID 17 (C): HA 4.983 4.983 4.813 0.170 RESID 17 (C): C 173.908 173.908 174.775 -0.867 RESID 17 (C): CA 56.486 56.486 57.718 -1.232 RESID 17 (C): CB 38.906 38.906 30.543 8.363 RESID 17 (C): H 9.314 9.314 8.185 1.129 RESID 18 (C): N 118.883 118.883 122.612 -3.729 RESID 18 (C): HA 4.608 4.608 4.526 0.083 RESID 18 (C): C 172.722 172.722 176.017 -3.295 RESID 18 (C): CA 55.521 55.521 59.115 -3.595 RESID 18 (C): CB 41.367 41.367 26.172 15.195 RESID 18 (C): H 9.192 9.192 8.578 0.614 RESID 19 (K): N 131.730 131.730 126.928 4.802 RESID 19 (K): HA 4.332 4.332 4.092 0.240 RESID 19 (K): C 177.997 177.997 179.021 -1.024 RESID 19 (K): CA 58.426 58.426 58.764 -0.338 RESID 19 (K): CB 31.319 31.319 32.166 -0.847 RESID 19 (K): H 8.890 8.890 8.579 0.311 RESID 20 (S): N 115.887 115.887 115.179 0.708 RESID 20 (S): HA 4.334 4.334 4.301 0.033 RESID 20 (S): C 172.946 172.946 175.375 -2.429 RESID 20 (S): CA 60.311 60.311 60.586 -0.275 RESID 20 (S): CB 62.327 62.327 62.843 -0.515 RESID 20 (S): H 8.856 8.856 8.497 0.359 RESID 21 (S): N 116.191 116.191 115.395 0.796 RESID 21 (S): HA 4.833 4.833 4.599 0.234 RESID 21 (S): C 170.505 170.505 173.103 -2.598 RESID 21 (S): CA 57.500 57.500 57.808 -0.308 RESID 21 (S): CB 63.852 63.852 63.695 0.157 RESID 21 (S): H 7.068 7.068 7.456 -0.388 RESID 22 (S): N 111.723 111.723 117.098 -5.375 RESID 22 (S): HA 4.099 4.099 4.092 0.007 RESID 22 (S): C 170.369 170.369 173.005 -2.636 RESID 22 (S): CA 59.140 59.140 58.976 0.164 RESID 22 (S): CB 61.339 61.339 62.093 -0.754 RESID 22 (S): H 8.113 8.113 8.088 0.025 RESID 23 (L): N 115.988 115.988 119.695 -3.707 RESID 23 (L): HA 4.898 4.898 4.907 -0.009 RESID 23 (L): C 173.712 173.712 175.232 -1.520 RESID 23 (L): CA 53.083 53.083 53.382 -0.299 RESID 23 (L): CB 46.062 46.062 45.637 0.425 RESID 23 (L): H 7.111 7.111 7.582 -0.471 RESID 24 (A): N 119.898 119.898 120.465 -0.567 RESID 24 (A): HA 4.466 4.466 4.647 -0.181 RESID 24 (A): C 173.491 173.491 174.713 -1.222 RESID 24 (A): CA 51.167 51.167 51.726 -0.559 RESID 24 (A): CB 23.237 23.237 21.725 1.512 RESID 24 (A): H 8.904 8.904 7.717 1.187 RESID 25 (C): N 122.945 122.945 121.391 1.554 RESID 25 (C): HA 4.452 4.452 4.984 -0.532 RESID 25 (C): C 171.574 171.574 175.035 -3.461 RESID 25 (C): CA 56.132 56.132 57.824 -1.692 RESID 25 (C): CB 39.179 39.179 26.571 12.608 RESID 25 (C): H 9.847 9.847 8.643 1.204 RESID 26 (S): N 122.285 122.285 123.472 -1.187 RESID 26 (S): HA 4.543 4.543 4.768 -0.225 RESID 26 (S): CA 57.773 57.773 57.608 0.165 RESID 26 (S): CB 63.789 63.789 65.378 -1.589 RESID 26 (S): H 7.791 7.791 8.367 -0.576 RESID 27 (T): N 122.390 122.390 120.037 2.353 RESID 27 (T): HA 3.778 3.778 4.281 -0.503 RESID 27 (T): C 172.781 172.781 175.165 -2.384 RESID 27 (T): CA 65.390 65.390 64.390 1.000 RESID 27 (T): CB 68.458 68.458 68.779 -0.321 RESID 27 (T): H 8.874 8.874 8.665 0.209 RESID 28 (K): N 118.883 118.883 120.928 -2.045 RESID 28 (K): HA 4.031 4.031 4.169 -0.138 RESID 28 (K): C 174.613 174.613 176.916 -2.303 RESID 28 (K): CA 57.799 57.799 58.568 -0.769 RESID 28 (K): CB 33.164 33.164 32.548 0.616 RESID 28 (K): H 7.609 7.609 7.976 -0.367 RESID 29 (H): N 113.398 113.398 114.876 -1.478 RESID 29 (H): HA 4.284 4.284 4.627 -0.343 RESID 29 (H): CA 55.586 55.586 55.380 0.206 RESID 29 (H): CB 29.062 29.062 30.595 -1.533 RESID 29 (H): H 7.450 7.450 7.999 -0.549 RESID 30 (K): N 116.344 116.344 119.034 -2.690 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.344 0.156 RESID 30 (K): CB 29.609 29.609 30.658 -1.049 RESID 30 (K): H 8.261 8.261 8.429 -0.168 RESID 31 (W): N 117.766 117.766 114.879 2.887 RESID 31 (W): HA 5.477 5.477 5.028 0.449 RESID 31 (W): C 174.754 174.754 174.428 0.326 RESID 31 (W): CA 55.756 55.756 54.198 1.558 RESID 31 (W): CB 30.976 30.976 29.799 1.177 RESID 31 (W): H 8.483 8.483 7.739 0.744 RESID 32 (C): N 118.984 118.984 123.031 -4.047 RESID 32 (C): HA 4.747 4.747 4.315 0.432 RESID 32 (C): C 171.472 171.472 174.765 -3.293 RESID 32 (C): CA 54.733 54.733 59.177 -4.444 RESID 32 (C): CB 39.524 39.524 24.550 14.974 RESID 32 (C): H 8.474 8.474 8.421 0.053 RESID 33 (K): N 124.672 124.672 123.831 0.841 RESID 33 (K): HA 4.717 4.717 4.115 0.602 RESID 33 (K): C 172.236 172.236 175.470 -3.234 RESID 33 (K): CA 54.730 54.730 54.139 0.591 RESID 33 (K): CB 35.429 35.429 33.870 1.558 RESID 33 (K): H 9.027 9.027 8.358 0.669 RESID 34 (Y): N 120.102 120.102 123.081 -2.979 RESID 34 (Y): HA 4.878 4.878 4.569 0.309 RESID 34 (Y): C 174.034 174.034 176.801 -2.767 RESID 34 (Y): CA 59.262 59.262 58.888 0.374 RESID 34 (Y): CB 38.633 38.633 37.945 0.688 RESID 34 (Y): H 8.092 8.092 8.741 -0.649 RESID 35 (E): N 124.362 124.362 126.242 -1.880 RESID 35 (E): HA 4.462 4.462 4.341 0.121 RESID 35 (E): C 172.127 172.127 175.168 -3.041 RESID 35 (E): CA 56.267 56.267 56.221 0.045 RESID 35 (E): CB 30.852 30.852 29.846 1.006 RESID 35 (E): H 8.754 8.754 8.576 0.178 N HA C CA CB H RESID 3 (C): -1.745 0.278 -1.776 -2.393 15.024 0.099 RESID 4 (L): -0.827 -0.259 -4.970 0.182 0.580 0.462 RESID 5 (G): -2.857 ----- -3.651 -0.934 ----- -0.327 RESID 6 (F): -3.500 -0.343 -2.366 1.478 0.505 0.142 RESID 7 (G): 0.448 ----- -2.440 0.157 ----- 1.077 RESID 8 (K): -0.503 -0.291 -2.249 0.444 -1.577 0.061 RESID 9 (S): -1.064 -0.298 -3.867 ----- 0.693 -0.002 RESID 10 (C): -1.409 0.065 -4.867 -2.066 15.456 -0.124 RESID 11 (N): 0.801 -0.075 ----- -1.257 -1.047 0.517 RESID 12 (P): ----- -0.614 -4.268 -0.268 -0.374 ----- RESID 13 (S): -2.077 0.156 -2.995 -0.563 0.327 -0.617 RESID 14 (N): 2.548 -0.257 -2.077 1.084 -1.139 -0.167 RESID 15 (D): 2.632 -0.380 -0.781 0.969 0.729 0.698 RESID 16 (Q): 4.741 0.031 -0.185 -0.254 -0.793 -0.539 RESID 17 (C): 3.224 0.170 -0.867 -1.232 8.363 1.129 RESID 18 (C): -3.729 0.083 -3.295 -3.595 15.195 0.614 RESID 19 (K): 4.802 0.240 -1.024 -0.338 -0.847 0.311 RESID 20 (S): 0.708 0.033 -2.429 -0.275 -0.515 0.359 RESID 21 (S): 0.796 0.234 -2.598 -0.308 0.157 -0.388 RESID 22 (S): -5.375 0.007 -2.636 0.164 -0.754 0.025 RESID 23 (L): -3.707 -0.009 -1.520 -0.299 0.425 -0.471 RESID 24 (A): -0.567 -0.181 -1.222 -0.559 1.512 1.187 RESID 25 (C): 1.554 -0.532 -3.461 -1.692 12.608 1.204 RESID 26 (S): -1.187 -0.225 ----- 0.165 -1.589 -0.576 RESID 27 (T): 2.353 -0.503 -2.384 1.000 -0.321 0.209 RESID 28 (K): -2.045 -0.138 -2.303 -0.769 0.616 -0.367 RESID 29 (H): -1.478 -0.343 ----- 0.206 -1.533 -0.549 RESID 30 (K): -2.690 -0.330 ----- 0.156 -1.049 -0.168 RESID 31 (W): 2.887 0.449 0.326 1.558 1.177 0.744 RESID 32 (C): -4.047 0.432 -3.293 -4.444 14.974 0.053 RESID 33 (K): 0.841 0.602 -3.234 0.591 1.558 0.669 RESID 34 (Y): -2.979 0.309 -2.767 0.374 0.688 -0.649 RESID 35 (E): -1.880 0.121 -3.041 0.045 1.006 0.178 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 33 Average Difference: 0.422 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 36 Average Difference: 0.058 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 2.761 ppm Count: 30 Average Difference: 2.463 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 33 Average Difference: 0.384 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 6.053 ppm Count: 32 Average Difference: -2.525 +/- 5.589 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 33 Average Difference: -0.151 +/- 0.550 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 122.444 1.466 RESID 2 (A): HA 4.464 4.464 4.710 -0.246 RESID 2 (A): C 174.673 174.673 176.233 -1.560 RESID 2 (A): CA 52.168 52.168 52.208 -0.040 RESID 2 (A): CB 19.690 19.690 18.773 0.917 RESID 2 (A): H 8.561 8.561 8.274 0.287 RESID 3 (C): N 117.207 117.207 118.904 -1.697 RESID 3 (C): HA 4.965 4.965 4.689 0.276 RESID 3 (C): C 170.808 170.808 172.638 -1.830 RESID 3 (C): CA 54.754 54.754 57.084 -2.329 RESID 3 (C): CB 44.067 44.067 29.124 14.943 RESID 3 (C): H 8.335 8.335 8.203 0.132 RESID 4 (L): N 121.828 121.828 122.686 -0.858 RESID 4 (L): HA 4.345 4.345 4.602 -0.257 RESID 4 (L): C 172.234 172.234 177.241 -5.007 RESID 4 (L): CA 54.223 54.223 54.041 0.182 RESID 4 (L): CB 44.578 44.578 43.839 0.739 RESID 4 (L): H 8.815 8.815 8.368 0.447 RESID 5 (G): N 107.508 107.508 110.451 -2.943 RESID 5 (G): C 169.768 169.768 173.425 -3.657 RESID 5 (G): CA 43.052 43.052 44.042 -0.990 RESID 5 (G): H 7.999 7.999 8.305 -0.306 RESID 6 (F): N 116.953 116.953 120.426 -3.473 RESID 6 (F): HA 3.619 3.619 3.978 -0.359 RESID 6 (F): C 174.967 174.967 177.332 -2.365 RESID 6 (F): CA 60.101 60.101 58.644 1.457 RESID 6 (F): CB 39.506 39.506 39.067 0.439 RESID 6 (F): H 8.392 8.392 8.224 0.168 RESID 7 (G): N 115.074 115.074 114.615 0.459 RESID 7 (G): C 171.017 171.017 173.494 -2.477 RESID 7 (G): CA 44.844 44.844 44.787 0.057 RESID 7 (G): H 8.645 8.645 7.553 1.092 RESID 8 (K): N 120.051 120.051 120.717 -0.666 RESID 8 (K): HA 4.313 4.313 4.611 -0.298 RESID 8 (K): C 173.878 173.878 175.970 -2.092 RESID 8 (K): CA 54.570 54.570 54.239 0.331 RESID 8 (K): CB 32.391 32.391 34.181 -1.790 RESID 8 (K): H 7.429 7.429 7.369 0.060 RESID 9 (S): N 117.004 117.004 117.334 -0.330 RESID 9 (S): HA 4.315 4.315 4.627 -0.312 RESID 9 (S): C 170.486 170.486 174.401 -3.915 RESID 9 (S): CB 63.355 63.355 62.890 0.465 RESID 9 (S): H 8.542 8.542 8.512 0.030 RESID 10 (C): N 119.238 119.238 121.616 -2.378 RESID 10 (C): HA 4.833 4.833 4.758 0.075 RESID 10 (C): C 168.106 168.106 173.623 -5.517 RESID 10 (C): CA 53.907 53.907 55.949 -2.042 RESID 10 (C): CB 45.841 45.841 30.297 15.544 RESID 10 (C): H 8.188 8.188 8.525 -0.337 RESID 11 (N): N 119.594 119.594 118.870 0.724 RESID 11 (N): HA 5.124 5.124 5.198 -0.074 RESID 11 (N): CA 48.476 48.476 49.560 -1.084 RESID 11 (N): CB 40.000 40.000 40.327 -0.327 RESID 11 (N): H 9.129 9.129 8.600 0.529 RESID 12 (P): HA 3.848 3.848 4.465 -0.617 RESID 12 (P): C 174.197 174.197 178.493 -4.296 RESID 12 (P): CA 64.689 64.689 64.865 -0.176 RESID 12 (P): CB 31.883 31.883 32.275 -0.392 RESID 13 (S): N 110.351 110.351 112.541 -2.190 RESID 13 (S): HA 4.394 4.394 4.225 0.169 RESID 13 (S): C 170.980 170.980 173.964 -2.984 RESID 13 (S): CA 59.326 59.326 59.886 -0.560 RESID 13 (S): CB 63.380 63.380 63.084 0.297 RESID 13 (S): H 7.785 7.785 8.393 -0.608 RESID 14 (N): N 120.660 120.660 117.854 2.806 RESID 14 (N): HA 4.638 4.638 4.807 -0.169 RESID 14 (N): C 171.412 171.412 173.758 -2.346 RESID 14 (N): CA 52.806 52.806 52.196 0.610 RESID 14 (N): CB 37.810 37.810 39.153 -1.343 RESID 14 (N): H 7.613 7.613 7.851 -0.238 RESID 15 (D): N 124.062 124.062 121.584 2.478 RESID 15 (D): HA 4.110 4.110 4.536 -0.426 RESID 15 (D): C 174.918 174.918 175.762 -0.844 RESID 15 (D): CA 55.774 55.774 54.719 1.055 RESID 15 (D): CB 41.360 41.360 40.472 0.888 RESID 15 (D): H 8.695 8.695 8.035 0.660 RESID 16 (Q): N 127.008 127.008 123.333 3.675 RESID 16 (Q): HA 4.613 4.613 4.514 0.099 RESID 16 (Q): C 173.874 173.874 174.281 -0.407 RESID 16 (Q): CA 54.522 54.522 55.126 -0.604 RESID 16 (Q): CB 28.327 28.327 29.430 -1.103 RESID 16 (Q): H 8.041 8.041 8.645 -0.604 RESID 17 (C): N 122.234 122.234 118.537 3.697 RESID 17 (C): HA 4.983 4.983 4.768 0.215 RESID 17 (C): C 173.908 173.908 174.853 -0.945 RESID 17 (C): CA 56.486 56.486 57.626 -1.140 RESID 17 (C): CB 38.906 38.906 30.562 8.344 RESID 17 (C): H 9.314 9.314 8.058 1.256 RESID 18 (C): N 118.883 118.883 122.722 -3.839 RESID 18 (C): HA 4.608 4.608 4.491 0.117 RESID 18 (C): C 172.722 172.722 175.890 -3.168 RESID 18 (C): CA 55.521 55.521 59.290 -3.769 RESID 18 (C): CB 41.367 41.367 25.878 15.489 RESID 18 (C): H 9.192 9.192 8.585 0.607 RESID 19 (K): N 131.730 131.730 126.268 5.462 RESID 19 (K): HA 4.332 4.332 4.099 0.233 RESID 19 (K): C 177.997 177.997 178.589 -0.592 RESID 19 (K): CA 58.426 58.426 58.885 -0.459 RESID 19 (K): CB 31.319 31.319 32.207 -0.888 RESID 19 (K): H 8.890 8.890 8.499 0.391 RESID 20 (S): N 115.887 115.887 113.821 2.066 RESID 20 (S): HA 4.334 4.334 4.248 0.086 RESID 20 (S): C 172.946 172.946 175.515 -2.569 RESID 20 (S): CA 60.311 60.311 60.682 -0.371 RESID 20 (S): CB 62.327 62.327 62.298 0.029 RESID 20 (S): H 8.856 8.856 8.671 0.185 RESID 21 (S): N 116.191 116.191 115.576 0.615 RESID 21 (S): HA 4.833 4.833 4.628 0.205 RESID 21 (S): C 170.505 170.505 173.417 -2.912 RESID 21 (S): CA 57.500 57.500 58.150 -0.650 RESID 21 (S): CB 63.852 63.852 63.561 0.291 RESID 21 (S): H 7.068 7.068 7.555 -0.487 RESID 22 (S): N 111.723 111.723 115.581 -3.858 RESID 22 (S): HA 4.099 4.099 4.127 -0.028 RESID 22 (S): C 170.369 170.369 173.012 -2.643 RESID 22 (S): CA 59.140 59.140 59.728 -0.588 RESID 22 (S): CB 61.339 61.339 61.350 -0.011 RESID 22 (S): H 8.113 8.113 8.275 -0.162 RESID 23 (L): N 115.988 115.988 118.587 -2.599 RESID 23 (L): HA 4.898 4.898 4.938 -0.040 RESID 23 (L): C 173.712 173.712 175.607 -1.895 RESID 23 (L): CA 53.083 53.083 53.355 -0.272 RESID 23 (L): CB 46.062 46.062 45.624 0.438 RESID 23 (L): H 7.111 7.111 7.553 -0.442 RESID 24 (A): N 119.898 119.898 120.943 -1.045 RESID 24 (A): HA 4.466 4.466 4.647 -0.181 RESID 24 (A): C 173.491 173.491 174.689 -1.198 RESID 24 (A): CA 51.167 51.167 51.757 -0.590 RESID 24 (A): CB 23.237 23.237 21.712 1.525 RESID 24 (A): H 8.904 8.904 7.793 1.111 RESID 25 (C): N 122.945 122.945 121.154 1.791 RESID 25 (C): HA 4.452 4.452 4.960 -0.508 RESID 25 (C): C 171.574 171.574 175.243 -3.669 RESID 25 (C): CA 56.132 56.132 57.659 -1.527 RESID 25 (C): CB 39.179 39.179 26.509 12.670 RESID 25 (C): H 9.847 9.847 8.702 1.145 RESID 26 (S): N 122.285 122.285 123.434 -1.149 RESID 26 (S): HA 4.543 4.543 4.704 -0.161 RESID 26 (S): CA 57.773 57.773 57.405 0.368 RESID 26 (S): CB 63.789 63.789 65.941 -2.152 RESID 26 (S): H 7.791 7.791 8.341 -0.550 RESID 27 (T): N 122.390 122.390 121.109 1.281 RESID 27 (T): HA 3.778 3.778 4.277 -0.499 RESID 27 (T): C 172.781 172.781 175.071 -2.290 RESID 27 (T): CA 65.390 65.390 64.247 1.143 RESID 27 (T): CB 68.458 68.458 68.576 -0.118 RESID 27 (T): H 8.874 8.874 8.669 0.205 RESID 28 (K): N 118.883 118.883 120.799 -1.916 RESID 28 (K): HA 4.031 4.031 4.174 -0.143 RESID 28 (K): C 174.613 174.613 176.887 -2.274 RESID 28 (K): CA 57.799 57.799 58.592 -0.793 RESID 28 (K): CB 33.164 33.164 32.455 0.709 RESID 28 (K): H 7.609 7.609 7.985 -0.376 RESID 29 (H): N 113.398 113.398 114.902 -1.504 RESID 29 (H): HA 4.284 4.284 4.621 -0.337 RESID 29 (H): CA 55.586 55.586 55.368 0.218 RESID 29 (H): CB 29.062 29.062 30.575 -1.513 RESID 29 (H): H 7.450 7.450 7.991 -0.541 RESID 30 (K): N 116.344 116.344 118.999 -2.655 RESID 30 (K): HA 3.888 3.888 4.212 -0.324 RESID 30 (K): CA 57.500 57.500 57.353 0.147 RESID 30 (K): CB 29.609 29.609 30.653 -1.044 RESID 30 (K): H 8.261 8.261 8.423 -0.162 RESID 31 (W): N 117.766 117.766 114.856 2.910 RESID 31 (W): HA 5.477 5.477 5.016 0.461 RESID 31 (W): C 174.754 174.754 174.392 0.362 RESID 31 (W): CA 55.756 55.756 54.194 1.562 RESID 31 (W): CB 30.976 30.976 29.791 1.185 RESID 31 (W): H 8.483 8.483 7.718 0.765 RESID 32 (C): N 118.984 118.984 123.013 -4.029 RESID 32 (C): HA 4.747 4.747 4.285 0.462 RESID 32 (C): C 171.472 171.472 174.652 -3.180 RESID 32 (C): CA 54.733 54.733 59.132 -4.399 RESID 32 (C): CB 39.524 39.524 24.511 15.013 RESID 32 (C): H 8.474 8.474 8.391 0.083 RESID 33 (K): N 124.672 124.672 123.752 0.920 RESID 33 (K): HA 4.717 4.717 3.849 0.868 RESID 33 (K): C 172.236 172.236 175.407 -3.171 RESID 33 (K): CA 54.730 54.730 54.026 0.704 RESID 33 (K): CB 35.429 35.429 33.847 1.581 RESID 33 (K): H 9.027 9.027 8.255 0.772 RESID 34 (Y): N 120.102 120.102 122.670 -2.568 RESID 34 (Y): HA 4.878 4.878 4.620 0.258 RESID 34 (Y): C 174.034 174.034 176.873 -2.839 RESID 34 (Y): CA 59.262 59.262 58.480 0.783 RESID 34 (Y): CB 38.633 38.633 37.932 0.701 RESID 34 (Y): H 8.092 8.092 8.705 -0.613 RESID 35 (E): N 124.362 124.362 126.290 -1.928 RESID 35 (E): HA 4.462 4.462 4.317 0.145 RESID 35 (E): C 172.127 172.127 175.475 -3.348 RESID 35 (E): CA 56.267 56.267 56.675 -0.408 RESID 35 (E): CB 30.852 30.852 29.805 1.047 RESID 35 (E): H 8.754 8.754 8.518 0.236 N HA C CA CB H RESID 3 (C): -1.697 0.276 -1.830 -2.329 14.943 0.132 RESID 4 (L): -0.858 -0.257 -5.007 0.182 0.739 0.447 RESID 5 (G): -2.943 ----- -3.657 -0.990 ----- -0.306 RESID 6 (F): -3.473 -0.359 -2.365 1.457 0.439 0.168 RESID 7 (G): 0.459 ----- -2.477 0.057 ----- 1.092 RESID 8 (K): -0.666 -0.298 -2.092 0.331 -1.790 0.060 RESID 9 (S): -0.330 -0.312 -3.915 ----- 0.465 0.030 RESID 10 (C): -2.378 0.075 -5.517 -2.042 15.544 -0.337 RESID 11 (N): 0.724 -0.074 ----- -1.084 -0.327 0.529 RESID 12 (P): ----- -0.617 -4.296 -0.176 -0.392 ----- RESID 13 (S): -2.190 0.169 -2.984 -0.560 0.297 -0.608 RESID 14 (N): 2.806 -0.169 -2.346 0.610 -1.343 -0.238 RESID 15 (D): 2.478 -0.426 -0.844 1.055 0.888 0.660 RESID 16 (Q): 3.675 0.099 -0.407 -0.604 -1.103 -0.604 RESID 17 (C): 3.697 0.215 -0.945 -1.140 8.344 1.256 RESID 18 (C): -3.839 0.117 -3.168 -3.769 15.489 0.607 RESID 19 (K): 5.462 0.233 -0.592 -0.459 -0.888 0.391 RESID 20 (S): 2.066 0.086 -2.569 -0.371 0.029 0.185 RESID 21 (S): 0.615 0.205 -2.912 -0.650 0.291 -0.487 RESID 22 (S): -3.858 -0.028 -2.643 -0.588 -0.011 -0.162 RESID 23 (L): -2.599 -0.040 -1.895 -0.272 0.438 -0.442 RESID 24 (A): -1.045 -0.181 -1.198 -0.590 1.525 1.111 RESID 25 (C): 1.791 -0.508 -3.669 -1.527 12.670 1.145 RESID 26 (S): -1.149 -0.161 ----- 0.368 -2.152 -0.550 RESID 27 (T): 1.281 -0.499 -2.290 1.143 -0.118 0.205 RESID 28 (K): -1.916 -0.143 -2.274 -0.793 0.709 -0.376 RESID 29 (H): -1.504 -0.337 ----- 0.218 -1.513 -0.541 RESID 30 (K): -2.655 -0.324 ----- 0.147 -1.044 -0.162 RESID 31 (W): 2.910 0.461 0.362 1.562 1.185 0.765 RESID 32 (C): -4.029 0.462 -3.180 -4.399 15.013 0.083 RESID 33 (K): 0.920 0.868 -3.171 0.704 1.581 0.772 RESID 34 (Y): -2.568 0.258 -2.839 0.783 0.701 -0.613 RESID 35 (E): -1.928 0.145 -3.348 -0.408 1.047 0.236 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 33 Average Difference: 0.342 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 36 Average Difference: 0.048 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 2.838 ppm Count: 30 Average Difference: 2.521 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 33 Average Difference: 0.429 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 6.090 ppm Count: 32 Average Difference: -2.580 +/- 5.605 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 33 Average Difference: -0.144 +/- 0.562 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.186 0.724 RESID 2 (A): HA 4.464 4.464 4.693 -0.229 RESID 2 (A): C 174.673 174.673 175.996 -1.323 RESID 2 (A): CA 52.168 52.168 52.215 -0.048 RESID 2 (A): CB 19.690 19.690 18.668 1.022 RESID 2 (A): H 8.561 8.561 8.149 0.412 RESID 3 (C): N 117.207 117.207 118.695 -1.488 RESID 3 (C): HA 4.965 4.965 4.659 0.306 RESID 3 (C): C 170.808 170.808 172.423 -1.615 RESID 3 (C): CA 54.754 54.754 57.571 -2.817 RESID 3 (C): CB 44.067 44.067 28.877 15.190 RESID 3 (C): H 8.335 8.335 8.206 0.129 RESID 4 (L): N 121.828 121.828 122.537 -0.709 RESID 4 (L): HA 4.345 4.345 4.613 -0.268 RESID 4 (L): C 172.234 172.234 177.287 -5.053 RESID 4 (L): CA 54.223 54.223 53.902 0.321 RESID 4 (L): CB 44.578 44.578 44.006 0.572 RESID 4 (L): H 8.815 8.815 8.355 0.460 RESID 5 (G): N 107.508 107.508 110.475 -2.967 RESID 5 (G): C 169.768 169.768 173.433 -3.665 RESID 5 (G): CA 43.052 43.052 44.065 -1.013 RESID 5 (G): H 7.999 7.999 8.311 -0.312 RESID 6 (F): N 116.953 116.953 120.421 -3.468 RESID 6 (F): HA 3.619 3.619 3.964 -0.345 RESID 6 (F): C 174.967 174.967 177.316 -2.349 RESID 6 (F): CA 60.101 60.101 58.625 1.476 RESID 6 (F): CB 39.506 39.506 39.048 0.458 RESID 6 (F): H 8.392 8.392 8.227 0.165 RESID 7 (G): N 115.074 115.074 114.561 0.513 RESID 7 (G): C 171.017 171.017 173.460 -2.443 RESID 7 (G): CA 44.844 44.844 44.696 0.148 RESID 7 (G): H 8.645 8.645 7.547 1.098 RESID 8 (K): N 120.051 120.051 120.727 -0.676 RESID 8 (K): HA 4.313 4.313 4.662 -0.349 RESID 8 (K): C 173.878 173.878 176.105 -2.227 RESID 8 (K): CA 54.570 54.570 54.084 0.486 RESID 8 (K): CB 32.391 32.391 34.237 -1.846 RESID 8 (K): H 7.429 7.429 7.383 0.046 RESID 9 (S): N 117.004 117.004 117.252 -0.248 RESID 9 (S): HA 4.315 4.315 4.706 -0.391 RESID 9 (S): C 170.486 170.486 174.370 -3.884 RESID 9 (S): CB 63.355 63.355 62.293 1.062 RESID 9 (S): H 8.542 8.542 8.519 0.023 RESID 10 (C): N 119.238 119.238 121.131 -1.893 RESID 10 (C): HA 4.833 4.833 4.761 0.072 RESID 10 (C): C 168.106 168.106 173.729 -5.623 RESID 10 (C): CA 53.907 53.907 56.311 -2.404 RESID 10 (C): CB 45.841 45.841 30.468 15.373 RESID 10 (C): H 8.188 8.188 8.433 -0.245 RESID 11 (N): N 119.594 119.594 119.017 0.577 RESID 11 (N): HA 5.124 5.124 5.204 -0.080 RESID 11 (N): CA 48.476 48.476 49.526 -1.050 RESID 11 (N): CB 40.000 40.000 40.254 -0.254 RESID 11 (N): H 9.129 9.129 8.624 0.505 RESID 12 (P): HA 3.848 3.848 4.430 -0.582 RESID 12 (P): C 174.197 174.197 178.077 -3.880 RESID 12 (P): CA 64.689 64.689 64.654 0.035 RESID 12 (P): CB 31.883 31.883 32.139 -0.256 RESID 13 (S): N 110.351 110.351 112.639 -2.288 RESID 13 (S): HA 4.394 4.394 4.252 0.142 RESID 13 (S): C 170.980 170.980 174.106 -3.126 RESID 13 (S): CA 59.326 59.326 60.072 -0.746 RESID 13 (S): CB 63.380 63.380 62.941 0.439 RESID 13 (S): H 7.785 7.785 8.398 -0.613 RESID 14 (N): N 120.660 120.660 119.144 1.516 RESID 14 (N): HA 4.638 4.638 4.809 -0.171 RESID 14 (N): C 171.412 171.412 173.441 -2.029 RESID 14 (N): CA 52.806 52.806 52.343 0.463 RESID 14 (N): CB 37.810 37.810 39.462 -1.652 RESID 14 (N): H 7.613 7.613 7.698 -0.085 RESID 15 (D): N 124.062 124.062 122.144 1.918 RESID 15 (D): HA 4.110 4.110 4.505 -0.395 RESID 15 (D): C 174.918 174.918 175.228 -0.310 RESID 15 (D): CA 55.774 55.774 55.206 0.568 RESID 15 (D): CB 41.360 41.360 41.187 0.173 RESID 15 (D): H 8.695 8.695 8.203 0.492 RESID 16 (Q): N 127.008 127.008 124.022 2.986 RESID 16 (Q): HA 4.613 4.613 4.500 0.113 RESID 16 (Q): C 173.874 173.874 174.324 -0.450 RESID 16 (Q): CA 54.522 54.522 54.766 -0.244 RESID 16 (Q): CB 28.327 28.327 29.414 -1.087 RESID 16 (Q): H 8.041 8.041 8.499 -0.458 RESID 17 (C): N 122.234 122.234 118.632 3.602 RESID 17 (C): HA 4.983 4.983 4.807 0.176 RESID 17 (C): C 173.908 173.908 174.822 -0.914 RESID 17 (C): CA 56.486 56.486 57.747 -1.261 RESID 17 (C): CB 38.906 38.906 30.821 8.085 RESID 17 (C): H 9.314 9.314 8.024 1.290 RESID 18 (C): N 118.883 118.883 122.632 -3.749 RESID 18 (C): HA 4.608 4.608 4.536 0.072 RESID 18 (C): C 172.722 172.722 176.021 -3.299 RESID 18 (C): CA 55.521 55.521 59.063 -3.542 RESID 18 (C): CB 41.367 41.367 26.102 15.265 RESID 18 (C): H 9.192 9.192 8.579 0.613 RESID 19 (K): N 131.730 131.730 126.984 4.746 RESID 19 (K): HA 4.332 4.332 4.063 0.269 RESID 19 (K): C 177.997 177.997 178.785 -0.788 RESID 19 (K): CA 58.426 58.426 58.920 -0.494 RESID 19 (K): CB 31.319 31.319 32.102 -0.783 RESID 19 (K): H 8.890 8.890 8.507 0.383 RESID 20 (S): N 115.887 115.887 113.857 2.030 RESID 20 (S): HA 4.334 4.334 4.231 0.103 RESID 20 (S): C 172.946 172.946 175.347 -2.401 RESID 20 (S): CA 60.311 60.311 60.784 -0.473 RESID 20 (S): CB 62.327 62.327 62.267 0.060 RESID 20 (S): H 8.856 8.856 8.675 0.181 RESID 21 (S): N 116.191 116.191 116.956 -0.765 RESID 21 (S): HA 4.833 4.833 4.594 0.239 RESID 21 (S): C 170.505 170.505 173.482 -2.977 RESID 21 (S): CA 57.500 57.500 58.148 -0.648 RESID 21 (S): CB 63.852 63.852 63.623 0.230 RESID 21 (S): H 7.068 7.068 7.533 -0.465 RESID 22 (S): N 111.723 111.723 115.884 -4.161 RESID 22 (S): HA 4.099 4.099 4.086 0.013 RESID 22 (S): C 170.369 170.369 172.893 -2.524 RESID 22 (S): CA 59.140 59.140 59.577 -0.437 RESID 22 (S): CB 61.339 61.339 61.752 -0.413 RESID 22 (S): H 8.113 8.113 8.278 -0.165 RESID 23 (L): N 115.988 115.988 118.870 -2.882 RESID 23 (L): HA 4.898 4.898 4.927 -0.029 RESID 23 (L): C 173.712 173.712 175.613 -1.901 RESID 23 (L): CA 53.083 53.083 53.303 -0.220 RESID 23 (L): CB 46.062 46.062 45.961 0.101 RESID 23 (L): H 7.111 7.111 7.490 -0.379 RESID 24 (A): N 119.898 119.898 119.914 -0.016 RESID 24 (A): HA 4.466 4.466 4.725 -0.259 RESID 24 (A): C 173.491 173.491 174.717 -1.226 RESID 24 (A): CA 51.167 51.167 51.506 -0.339 RESID 24 (A): CB 23.237 23.237 21.841 1.396 RESID 24 (A): H 8.904 8.904 7.867 1.037 RESID 25 (C): N 122.945 122.945 121.159 1.786 RESID 25 (C): HA 4.452 4.452 4.999 -0.547 RESID 25 (C): C 171.574 171.574 174.903 -3.329 RESID 25 (C): CA 56.132 56.132 58.368 -2.236 RESID 25 (C): CB 39.179 39.179 26.458 12.721 RESID 25 (C): H 9.847 9.847 8.488 1.359 RESID 26 (S): N 122.285 122.285 122.673 -0.388 RESID 26 (S): HA 4.543 4.543 4.723 -0.180 RESID 26 (S): CA 57.773 57.773 57.179 0.594 RESID 26 (S): CB 63.789 63.789 66.082 -2.293 RESID 26 (S): H 7.791 7.791 8.403 -0.612 RESID 27 (T): N 122.390 122.390 120.985 1.405 RESID 27 (T): HA 3.778 3.778 4.249 -0.471 RESID 27 (T): C 172.781 172.781 175.389 -2.608 RESID 27 (T): CA 65.390 65.390 64.409 0.981 RESID 27 (T): CB 68.458 68.458 68.815 -0.357 RESID 27 (T): H 8.874 8.874 8.724 0.150 RESID 28 (K): N 118.883 118.883 120.860 -1.977 RESID 28 (K): HA 4.031 4.031 4.193 -0.162 RESID 28 (K): C 174.613 174.613 176.810 -2.197 RESID 28 (K): CA 57.799 57.799 58.458 -0.659 RESID 28 (K): CB 33.164 33.164 32.431 0.733 RESID 28 (K): H 7.609 7.609 8.170 -0.561 RESID 29 (H): N 113.398 113.398 114.841 -1.443 RESID 29 (H): HA 4.284 4.284 4.641 -0.357 RESID 29 (H): CA 55.586 55.586 55.634 -0.048 RESID 29 (H): CB 29.062 29.062 30.843 -1.781 RESID 29 (H): H 7.450 7.450 8.050 -0.600 RESID 30 (K): N 116.344 116.344 119.098 -2.754 RESID 30 (K): HA 3.888 3.888 4.215 -0.327 RESID 30 (K): CA 57.500 57.500 57.352 0.148 RESID 30 (K): CB 29.609 29.609 30.642 -1.033 RESID 30 (K): H 8.261 8.261 8.434 -0.173 RESID 31 (W): N 117.766 117.766 114.919 2.847 RESID 31 (W): HA 5.477 5.477 5.010 0.467 RESID 31 (W): C 174.754 174.754 174.398 0.356 RESID 31 (W): CA 55.756 55.756 54.218 1.538 RESID 31 (W): CB 30.976 30.976 29.799 1.177 RESID 31 (W): H 8.483 8.483 7.757 0.726 RESID 32 (C): N 118.984 118.984 123.047 -4.063 RESID 32 (C): HA 4.747 4.747 4.317 0.430 RESID 32 (C): C 171.472 171.472 174.742 -3.270 RESID 32 (C): CA 54.733 54.733 59.225 -4.492 RESID 32 (C): CB 39.524 39.524 24.577 14.947 RESID 32 (C): H 8.474 8.474 8.417 0.057 RESID 33 (K): N 124.672 124.672 123.926 0.746 RESID 33 (K): HA 4.717 4.717 4.104 0.613 RESID 33 (K): C 172.236 172.236 175.458 -3.222 RESID 33 (K): CA 54.730 54.730 54.096 0.634 RESID 33 (K): CB 35.429 35.429 33.940 1.489 RESID 33 (K): H 9.027 9.027 8.303 0.724 RESID 34 (Y): N 120.102 120.102 122.313 -2.211 RESID 34 (Y): HA 4.878 4.878 4.591 0.287 RESID 34 (Y): C 174.034 174.034 176.740 -2.706 RESID 34 (Y): CA 59.262 59.262 58.687 0.575 RESID 34 (Y): CB 38.633 38.633 37.977 0.656 RESID 34 (Y): H 8.092 8.092 8.669 -0.577 RESID 35 (E): N 124.362 124.362 126.149 -1.787 RESID 35 (E): HA 4.462 4.462 4.449 0.013 RESID 35 (E): C 172.127 172.127 175.257 -3.130 RESID 35 (E): CA 56.267 56.267 56.122 0.145 RESID 35 (E): CB 30.852 30.852 30.068 0.784 RESID 35 (E): H 8.754 8.754 8.404 0.350 N HA C CA CB H RESID 3 (C): -1.488 0.306 -1.615 -2.817 15.190 0.129 RESID 4 (L): -0.709 -0.268 -5.053 0.321 0.572 0.460 RESID 5 (G): -2.967 ----- -3.665 -1.013 ----- -0.312 RESID 6 (F): -3.468 -0.345 -2.349 1.476 0.458 0.165 RESID 7 (G): 0.513 ----- -2.443 0.148 ----- 1.098 RESID 8 (K): -0.676 -0.349 -2.227 0.486 -1.846 0.046 RESID 9 (S): -0.248 -0.391 -3.884 ----- 1.062 0.023 RESID 10 (C): -1.893 0.072 -5.623 -2.404 15.373 -0.245 RESID 11 (N): 0.577 -0.080 ----- -1.050 -0.254 0.505 RESID 12 (P): ----- -0.582 -3.880 0.035 -0.256 ----- RESID 13 (S): -2.288 0.142 -3.126 -0.746 0.439 -0.613 RESID 14 (N): 1.516 -0.171 -2.029 0.463 -1.652 -0.085 RESID 15 (D): 1.918 -0.395 -0.310 0.568 0.173 0.492 RESID 16 (Q): 2.986 0.113 -0.450 -0.244 -1.087 -0.458 RESID 17 (C): 3.602 0.176 -0.914 -1.261 8.085 1.290 RESID 18 (C): -3.749 0.072 -3.299 -3.542 15.265 0.613 RESID 19 (K): 4.746 0.269 -0.788 -0.494 -0.783 0.383 RESID 20 (S): 2.030 0.103 -2.401 -0.473 0.060 0.181 RESID 21 (S): -0.765 0.239 -2.977 -0.648 0.230 -0.465 RESID 22 (S): -4.161 0.013 -2.524 -0.437 -0.413 -0.165 RESID 23 (L): -2.882 -0.029 -1.901 -0.220 0.101 -0.379 RESID 24 (A): -0.016 -0.259 -1.226 -0.339 1.396 1.037 RESID 25 (C): 1.786 -0.547 -3.329 -2.236 12.721 1.359 RESID 26 (S): -0.388 -0.180 ----- 0.594 -2.293 -0.612 RESID 27 (T): 1.405 -0.471 -2.608 0.981 -0.357 0.150 RESID 28 (K): -1.977 -0.162 -2.197 -0.659 0.733 -0.561 RESID 29 (H): -1.443 -0.357 ----- -0.048 -1.781 -0.600 RESID 30 (K): -2.754 -0.327 ----- 0.148 -1.033 -0.173 RESID 31 (W): 2.847 0.467 0.356 1.538 1.177 0.726 RESID 32 (C): -4.063 0.430 -3.270 -4.492 14.947 0.057 RESID 33 (K): 0.746 0.613 -3.222 0.634 1.489 0.724 RESID 34 (Y): -2.211 0.287 -2.706 0.575 0.656 -0.577 RESID 35 (E): -1.787 0.013 -3.130 0.145 0.784 0.350 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 33 Average Difference: 0.441 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 36 Average Difference: 0.056 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 2.800 ppm Count: 30 Average Difference: 2.470 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 33 Average Difference: 0.456 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 6.069 ppm Count: 32 Average Difference: -2.506 +/- 5.616 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 33 Average Difference: -0.150 +/- 0.567 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 126.493 -2.583 RESID 2 (A): HA 4.464 4.464 4.935 -0.471 RESID 2 (A): C 174.673 174.673 176.577 -1.904 RESID 2 (A): CA 52.168 52.168 52.220 -0.052 RESID 2 (A): CB 19.690 19.690 19.077 0.613 RESID 2 (A): H 8.561 8.561 8.308 0.253 RESID 3 (C): N 117.207 117.207 118.820 -1.613 RESID 3 (C): HA 4.965 4.965 4.649 0.316 RESID 3 (C): C 170.808 170.808 172.621 -1.813 RESID 3 (C): CA 54.754 54.754 57.408 -2.654 RESID 3 (C): CB 44.067 44.067 29.182 14.885 RESID 3 (C): H 8.335 8.335 8.236 0.099 RESID 4 (L): N 121.828 121.828 122.839 -1.011 RESID 4 (L): HA 4.345 4.345 4.617 -0.272 RESID 4 (L): C 172.234 172.234 177.209 -4.975 RESID 4 (L): CA 54.223 54.223 54.041 0.182 RESID 4 (L): CB 44.578 44.578 43.794 0.784 RESID 4 (L): H 8.815 8.815 8.398 0.417 RESID 5 (G): N 107.508 107.508 110.363 -2.855 RESID 5 (G): C 169.768 169.768 173.416 -3.648 RESID 5 (G): CA 43.052 43.052 43.981 -0.929 RESID 5 (G): H 7.999 7.999 8.314 -0.315 RESID 6 (F): N 116.953 116.953 120.422 -3.469 RESID 6 (F): HA 3.619 3.619 3.962 -0.343 RESID 6 (F): C 174.967 174.967 177.349 -2.382 RESID 6 (F): CA 60.101 60.101 58.660 1.441 RESID 6 (F): CB 39.506 39.506 39.062 0.444 RESID 6 (F): H 8.392 8.392 8.237 0.155 RESID 7 (G): N 115.074 115.074 114.525 0.549 RESID 7 (G): C 171.017 171.017 173.476 -2.459 RESID 7 (G): CA 44.844 44.844 44.722 0.122 RESID 7 (G): H 8.645 8.645 7.549 1.096 RESID 8 (K): N 120.051 120.051 120.887 -0.836 RESID 8 (K): HA 4.313 4.313 4.643 -0.330 RESID 8 (K): C 173.878 173.878 175.913 -2.035 RESID 8 (K): CA 54.570 54.570 54.128 0.442 RESID 8 (K): CB 32.391 32.391 34.312 -1.921 RESID 8 (K): H 7.429 7.429 7.370 0.059 RESID 9 (S): N 117.004 117.004 116.511 0.493 RESID 9 (S): HA 4.315 4.315 4.678 -0.363 RESID 9 (S): C 170.486 170.486 174.616 -4.130 RESID 9 (S): CB 63.355 63.355 62.510 0.845 RESID 9 (S): H 8.542 8.542 8.479 0.063 RESID 10 (C): N 119.238 119.238 121.220 -1.982 RESID 10 (C): HA 4.833 4.833 4.737 0.096 RESID 10 (C): C 168.106 168.106 173.766 -5.660 RESID 10 (C): CA 53.907 53.907 56.085 -2.178 RESID 10 (C): CB 45.841 45.841 30.250 15.591 RESID 10 (C): H 8.188 8.188 8.412 -0.224 RESID 11 (N): N 119.594 119.594 118.954 0.640 RESID 11 (N): HA 5.124 5.124 5.203 -0.079 RESID 11 (N): CA 48.476 48.476 49.531 -1.055 RESID 11 (N): CB 40.000 40.000 40.255 -0.255 RESID 11 (N): H 9.129 9.129 8.610 0.519 RESID 12 (P): HA 3.848 3.848 4.473 -0.625 RESID 12 (P): C 174.197 174.197 178.348 -4.151 RESID 12 (P): CA 64.689 64.689 65.033 -0.344 RESID 12 (P): CB 31.883 31.883 32.239 -0.356 RESID 13 (S): N 110.351 110.351 112.591 -2.240 RESID 13 (S): HA 4.394 4.394 4.250 0.144 RESID 13 (S): C 170.980 170.980 174.197 -3.217 RESID 13 (S): CA 59.326 59.326 59.947 -0.621 RESID 13 (S): CB 63.380 63.380 63.141 0.240 RESID 13 (S): H 7.785 7.785 8.416 -0.631 RESID 14 (N): N 120.660 120.660 117.889 2.771 RESID 14 (N): HA 4.638 4.638 4.855 -0.217 RESID 14 (N): C 171.412 171.412 173.495 -2.083 RESID 14 (N): CA 52.806 52.806 52.069 0.737 RESID 14 (N): CB 37.810 37.810 39.282 -1.472 RESID 14 (N): H 7.613 7.613 7.830 -0.217 RESID 15 (D): N 124.062 124.062 121.339 2.723 RESID 15 (D): HA 4.110 4.110 4.549 -0.439 RESID 15 (D): C 174.918 174.918 175.680 -0.762 RESID 15 (D): CA 55.774 55.774 54.772 1.002 RESID 15 (D): CB 41.360 41.360 40.522 0.838 RESID 15 (D): H 8.695 8.695 8.005 0.690 RESID 16 (Q): N 127.008 127.008 123.417 3.591 RESID 16 (Q): HA 4.613 4.613 4.508 0.105 RESID 16 (Q): C 173.874 173.874 174.279 -0.405 RESID 16 (Q): CA 54.522 54.522 55.133 -0.611 RESID 16 (Q): CB 28.327 28.327 29.509 -1.182 RESID 16 (Q): H 8.041 8.041 8.634 -0.593 RESID 17 (C): N 122.234 122.234 118.532 3.702 RESID 17 (C): HA 4.983 4.983 4.766 0.217 RESID 17 (C): C 173.908 173.908 174.854 -0.946 RESID 17 (C): CA 56.486 56.486 57.608 -1.122 RESID 17 (C): CB 38.906 38.906 30.530 8.376 RESID 17 (C): H 9.314 9.314 8.032 1.282 RESID 18 (C): N 118.883 118.883 122.626 -3.743 RESID 18 (C): HA 4.608 4.608 4.533 0.075 RESID 18 (C): C 172.722 172.722 176.022 -3.300 RESID 18 (C): CA 55.521 55.521 59.063 -3.542 RESID 18 (C): CB 41.367 41.367 26.140 15.227 RESID 18 (C): H 9.192 9.192 8.569 0.623 RESID 19 (K): N 131.730 131.730 126.843 4.887 RESID 19 (K): HA 4.332 4.332 4.089 0.243 RESID 19 (K): C 177.997 177.997 179.022 -1.025 RESID 19 (K): CA 58.426 58.426 58.797 -0.371 RESID 19 (K): CB 31.319 31.319 32.144 -0.825 RESID 19 (K): H 8.890 8.890 8.556 0.334 RESID 20 (S): N 115.887 115.887 114.915 0.972 RESID 20 (S): HA 4.334 4.334 4.278 0.056 RESID 20 (S): C 172.946 172.946 175.757 -2.811 RESID 20 (S): CA 60.311 60.311 60.882 -0.571 RESID 20 (S): CB 62.327 62.327 62.886 -0.559 RESID 20 (S): H 8.856 8.856 8.308 0.548 RESID 21 (S): N 116.191 116.191 115.034 1.157 RESID 21 (S): HA 4.833 4.833 4.572 0.261 RESID 21 (S): C 170.505 170.505 173.408 -2.903 RESID 21 (S): CA 57.500 57.500 57.550 -0.050 RESID 21 (S): CB 63.852 63.852 63.489 0.363 RESID 21 (S): H 7.068 7.068 7.568 -0.500 RESID 22 (S): N 111.723 111.723 116.865 -5.142 RESID 22 (S): HA 4.099 4.099 4.135 -0.036 RESID 22 (S): C 170.369 170.369 172.890 -2.521 RESID 22 (S): CA 59.140 59.140 59.548 -0.409 RESID 22 (S): CB 61.339 61.339 61.688 -0.349 RESID 22 (S): H 8.113 8.113 8.223 -0.110 RESID 23 (L): N 115.988 115.988 120.232 -4.244 RESID 23 (L): HA 4.898 4.898 4.928 -0.030 RESID 23 (L): C 173.712 173.712 175.098 -1.386 RESID 23 (L): CA 53.083 53.083 53.466 -0.383 RESID 23 (L): CB 46.062 46.062 45.516 0.547 RESID 23 (L): H 7.111 7.111 7.650 -0.539 RESID 24 (A): N 119.898 119.898 120.512 -0.614 RESID 24 (A): HA 4.466 4.466 4.662 -0.196 RESID 24 (A): C 173.491 173.491 174.774 -1.283 RESID 24 (A): CA 51.167 51.167 51.755 -0.588 RESID 24 (A): CB 23.237 23.237 21.791 1.446 RESID 24 (A): H 8.904 8.904 7.747 1.157 RESID 25 (C): N 122.945 122.945 121.215 1.730 RESID 25 (C): HA 4.452 4.452 5.072 -0.620 RESID 25 (C): C 171.574 171.574 174.989 -3.415 RESID 25 (C): CA 56.132 56.132 58.082 -1.950 RESID 25 (C): CB 39.179 39.179 26.656 12.523 RESID 25 (C): H 9.847 9.847 8.640 1.207 RESID 26 (S): N 122.285 122.285 122.405 -0.120 RESID 26 (S): HA 4.543 4.543 4.715 -0.172 RESID 26 (S): CA 57.773 57.773 57.112 0.661 RESID 26 (S): CB 63.789 63.789 65.825 -2.035 RESID 26 (S): H 7.791 7.791 8.388 -0.597 RESID 27 (T): N 122.390 122.390 121.151 1.239 RESID 27 (T): HA 3.778 3.778 4.213 -0.435 RESID 27 (T): C 172.781 172.781 175.125 -2.344 RESID 27 (T): CA 65.390 65.390 64.609 0.781 RESID 27 (T): CB 68.458 68.458 68.822 -0.364 RESID 27 (T): H 8.874 8.874 8.709 0.165 RESID 28 (K): N 118.883 118.883 120.998 -2.115 RESID 28 (K): HA 4.031 4.031 4.120 -0.089 RESID 28 (K): C 174.613 174.613 176.855 -2.242 RESID 28 (K): CA 57.799 57.799 58.630 -0.831 RESID 28 (K): CB 33.164 33.164 32.497 0.667 RESID 28 (K): H 7.609 7.609 8.058 -0.449 RESID 29 (H): N 113.398 113.398 114.739 -1.341 RESID 29 (H): HA 4.284 4.284 4.609 -0.325 RESID 29 (H): CA 55.586 55.586 55.420 0.166 RESID 29 (H): CB 29.062 29.062 30.563 -1.501 RESID 29 (H): H 7.450 7.450 7.995 -0.545 RESID 30 (K): N 116.344 116.344 119.051 -2.707 RESID 30 (K): HA 3.888 3.888 4.216 -0.328 RESID 30 (K): CA 57.500 57.500 57.342 0.158 RESID 30 (K): CB 29.609 29.609 30.642 -1.033 RESID 30 (K): H 8.261 8.261 8.430 -0.169 RESID 31 (W): N 117.766 117.766 114.884 2.882 RESID 31 (W): HA 5.477 5.477 5.029 0.448 RESID 31 (W): C 174.754 174.754 174.440 0.314 RESID 31 (W): CA 55.756 55.756 54.180 1.576 RESID 31 (W): CB 30.976 30.976 29.817 1.159 RESID 31 (W): H 8.483 8.483 7.753 0.730 RESID 32 (C): N 118.984 118.984 123.006 -4.022 RESID 32 (C): HA 4.747 4.747 4.304 0.443 RESID 32 (C): C 171.472 171.472 174.751 -3.279 RESID 32 (C): CA 54.733 54.733 59.179 -4.446 RESID 32 (C): CB 39.524 39.524 24.533 14.991 RESID 32 (C): H 8.474 8.474 8.421 0.053 RESID 33 (K): N 124.672 124.672 123.814 0.858 RESID 33 (K): HA 4.717 4.717 4.086 0.631 RESID 33 (K): C 172.236 172.236 175.475 -3.239 RESID 33 (K): CA 54.730 54.730 54.132 0.598 RESID 33 (K): CB 35.429 35.429 33.845 1.584 RESID 33 (K): H 9.027 9.027 8.423 0.604 RESID 34 (Y): N 120.102 120.102 123.190 -3.088 RESID 34 (Y): HA 4.878 4.878 4.589 0.289 RESID 34 (Y): C 174.034 174.034 176.836 -2.802 RESID 34 (Y): CA 59.262 59.262 58.846 0.416 RESID 34 (Y): CB 38.633 38.633 37.980 0.653 RESID 34 (Y): H 8.092 8.092 8.761 -0.669 RESID 35 (E): N 124.362 124.362 125.334 -0.972 RESID 35 (E): HA 4.462 4.462 4.437 0.025 RESID 35 (E): C 172.127 172.127 175.794 -3.667 RESID 35 (E): CA 56.267 56.267 56.045 0.222 RESID 35 (E): CB 30.852 30.852 29.903 0.949 RESID 35 (E): H 8.754 8.754 8.680 0.074 N HA C CA CB H RESID 3 (C): -1.613 0.316 -1.813 -2.654 14.885 0.099 RESID 4 (L): -1.011 -0.272 -4.975 0.182 0.784 0.417 RESID 5 (G): -2.855 ----- -3.648 -0.929 ----- -0.315 RESID 6 (F): -3.469 -0.343 -2.382 1.441 0.444 0.155 RESID 7 (G): 0.549 ----- -2.459 0.122 ----- 1.096 RESID 8 (K): -0.836 -0.330 -2.035 0.442 -1.921 0.059 RESID 9 (S): 0.493 -0.363 -4.130 ----- 0.845 0.063 RESID 10 (C): -1.982 0.096 -5.660 -2.178 15.591 -0.224 RESID 11 (N): 0.640 -0.079 ----- -1.055 -0.255 0.519 RESID 12 (P): ----- -0.625 -4.151 -0.344 -0.356 ----- RESID 13 (S): -2.240 0.144 -3.217 -0.621 0.240 -0.631 RESID 14 (N): 2.771 -0.217 -2.083 0.737 -1.472 -0.217 RESID 15 (D): 2.723 -0.439 -0.762 1.002 0.838 0.690 RESID 16 (Q): 3.591 0.105 -0.405 -0.611 -1.182 -0.593 RESID 17 (C): 3.702 0.217 -0.946 -1.122 8.376 1.282 RESID 18 (C): -3.743 0.075 -3.300 -3.542 15.227 0.623 RESID 19 (K): 4.887 0.243 -1.025 -0.371 -0.825 0.334 RESID 20 (S): 0.972 0.056 -2.811 -0.571 -0.559 0.548 RESID 21 (S): 1.157 0.261 -2.903 -0.050 0.363 -0.500 RESID 22 (S): -5.142 -0.036 -2.521 -0.409 -0.349 -0.110 RESID 23 (L): -4.244 -0.030 -1.386 -0.383 0.547 -0.539 RESID 24 (A): -0.614 -0.196 -1.283 -0.588 1.446 1.157 RESID 25 (C): 1.730 -0.620 -3.415 -1.950 12.523 1.207 RESID 26 (S): -0.120 -0.172 ----- 0.661 -2.035 -0.597 RESID 27 (T): 1.239 -0.435 -2.344 0.781 -0.364 0.165 RESID 28 (K): -2.115 -0.089 -2.242 -0.831 0.667 -0.449 RESID 29 (H): -1.341 -0.325 ----- 0.166 -1.501 -0.545 RESID 30 (K): -2.707 -0.328 ----- 0.158 -1.033 -0.169 RESID 31 (W): 2.882 0.448 0.314 1.576 1.159 0.730 RESID 32 (C): -4.022 0.443 -3.279 -4.446 14.991 0.053 RESID 33 (K): 0.858 0.631 -3.239 0.598 1.584 0.604 RESID 34 (Y): -3.088 0.289 -2.802 0.416 0.653 -0.669 RESID 35 (E): -0.972 0.025 -3.667 0.222 0.949 0.074 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 33 Average Difference: 0.500 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 36 Average Difference: 0.062 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 2.866 ppm Count: 30 Average Difference: 2.549 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 33 Average Difference: 0.430 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 6.060 ppm Count: 32 Average Difference: -2.527 +/- 5.596 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 33 Average Difference: -0.139 +/- 0.575 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.010 0.900 RESID 2 (A): HA 4.464 4.464 4.698 -0.234 RESID 2 (A): C 174.673 174.673 176.079 -1.406 RESID 2 (A): CA 52.168 52.168 52.208 -0.040 RESID 2 (A): CB 19.690 19.690 18.628 1.062 RESID 2 (A): H 8.561 8.561 8.231 0.330 RESID 3 (C): N 117.207 117.207 118.692 -1.485 RESID 3 (C): HA 4.965 4.965 4.654 0.311 RESID 3 (C): C 170.808 170.808 172.509 -1.701 RESID 3 (C): CA 54.754 54.754 57.307 -2.553 RESID 3 (C): CB 44.067 44.067 28.862 15.205 RESID 3 (C): H 8.335 8.335 8.205 0.130 RESID 4 (L): N 121.828 121.828 122.743 -0.915 RESID 4 (L): HA 4.345 4.345 4.610 -0.265 RESID 4 (L): C 172.234 172.234 177.231 -4.997 RESID 4 (L): CA 54.223 54.223 54.046 0.177 RESID 4 (L): CB 44.578 44.578 43.944 0.633 RESID 4 (L): H 8.815 8.815 8.366 0.449 RESID 5 (G): N 107.508 107.508 110.429 -2.921 RESID 5 (G): C 169.768 169.768 173.434 -3.666 RESID 5 (G): CA 43.052 43.052 44.033 -0.981 RESID 5 (G): H 7.999 7.999 8.321 -0.322 RESID 6 (F): N 116.953 116.953 120.445 -3.492 RESID 6 (F): HA 3.619 3.619 3.969 -0.350 RESID 6 (F): C 174.967 174.967 177.335 -2.368 RESID 6 (F): CA 60.101 60.101 58.611 1.490 RESID 6 (F): CB 39.506 39.506 39.028 0.478 RESID 6 (F): H 8.392 8.392 8.247 0.145 RESID 7 (G): N 115.074 115.074 114.590 0.484 RESID 7 (G): C 171.017 171.017 173.459 -2.442 RESID 7 (G): CA 44.844 44.844 44.691 0.153 RESID 7 (G): H 8.645 8.645 7.554 1.091 RESID 8 (K): N 120.051 120.051 120.843 -0.792 RESID 8 (K): HA 4.313 4.313 4.656 -0.343 RESID 8 (K): C 173.878 173.878 176.132 -2.254 RESID 8 (K): CA 54.570 54.570 54.072 0.498 RESID 8 (K): CB 32.391 32.391 34.128 -1.737 RESID 8 (K): H 7.429 7.429 7.381 0.048 RESID 9 (S): N 117.004 117.004 117.683 -0.679 RESID 9 (S): HA 4.315 4.315 4.652 -0.337 RESID 9 (S): C 170.486 170.486 174.415 -3.929 RESID 9 (S): CB 63.355 63.355 62.139 1.216 RESID 9 (S): H 8.542 8.542 8.528 0.014 RESID 10 (C): N 119.238 119.238 121.099 -1.861 RESID 10 (C): HA 4.833 4.833 4.764 0.069 RESID 10 (C): C 168.106 168.106 173.718 -5.612 RESID 10 (C): CA 53.907 53.907 56.294 -2.387 RESID 10 (C): CB 45.841 45.841 30.535 15.306 RESID 10 (C): H 8.188 8.188 8.393 -0.205 RESID 11 (N): N 119.594 119.594 118.974 0.620 RESID 11 (N): HA 5.124 5.124 5.202 -0.078 RESID 11 (N): CA 48.476 48.476 49.536 -1.060 RESID 11 (N): CB 40.000 40.000 40.258 -0.258 RESID 11 (N): H 9.129 9.129 8.616 0.513 RESID 12 (P): HA 3.848 3.848 4.435 -0.587 RESID 12 (P): C 174.197 174.197 178.051 -3.854 RESID 12 (P): CA 64.689 64.689 64.719 -0.029 RESID 12 (P): CB 31.883 31.883 32.119 -0.236 RESID 13 (S): N 110.351 110.351 112.634 -2.283 RESID 13 (S): HA 4.394 4.394 4.258 0.136 RESID 13 (S): C 170.980 170.980 174.233 -3.253 RESID 13 (S): CA 59.326 59.326 60.295 -0.969 RESID 13 (S): CB 63.380 63.380 62.928 0.452 RESID 13 (S): H 7.785 7.785 8.453 -0.668 RESID 14 (N): N 120.660 120.660 118.528 2.132 RESID 14 (N): HA 4.638 4.638 4.874 -0.236 RESID 14 (N): C 171.412 171.412 173.410 -1.998 RESID 14 (N): CA 52.806 52.806 51.761 1.045 RESID 14 (N): CB 37.810 37.810 39.282 -1.472 RESID 14 (N): H 7.613 7.613 7.770 -0.157 RESID 15 (D): N 124.062 124.062 121.343 2.719 RESID 15 (D): HA 4.110 4.110 4.534 -0.424 RESID 15 (D): C 174.918 174.918 175.725 -0.807 RESID 15 (D): CA 55.774 55.774 54.877 0.897 RESID 15 (D): CB 41.360 41.360 40.613 0.747 RESID 15 (D): H 8.695 8.695 8.047 0.648 RESID 16 (Q): N 127.008 127.008 123.311 3.697 RESID 16 (Q): HA 4.613 4.613 4.543 0.070 RESID 16 (Q): C 173.874 173.874 174.381 -0.507 RESID 16 (Q): CA 54.522 54.522 55.151 -0.629 RESID 16 (Q): CB 28.327 28.327 29.628 -1.301 RESID 16 (Q): H 8.041 8.041 8.594 -0.553 RESID 17 (C): N 122.234 122.234 118.999 3.235 RESID 17 (C): HA 4.983 4.983 4.815 0.168 RESID 17 (C): C 173.908 173.908 174.801 -0.893 RESID 17 (C): CA 56.486 56.486 57.704 -1.218 RESID 17 (C): CB 38.906 38.906 30.552 8.354 RESID 17 (C): H 9.314 9.314 8.186 1.128 RESID 18 (C): N 118.883 118.883 122.636 -3.753 RESID 18 (C): HA 4.608 4.608 4.529 0.079 RESID 18 (C): C 172.722 172.722 176.003 -3.281 RESID 18 (C): CA 55.521 55.521 59.113 -3.592 RESID 18 (C): CB 41.367 41.367 26.090 15.277 RESID 18 (C): H 9.192 9.192 8.577 0.615 RESID 19 (K): N 131.730 131.730 126.566 5.164 RESID 19 (K): HA 4.332 4.332 4.090 0.242 RESID 19 (K): C 177.997 177.997 178.822 -0.825 RESID 19 (K): CA 58.426 58.426 59.078 -0.652 RESID 19 (K): CB 31.319 31.319 32.263 -0.944 RESID 19 (K): H 8.890 8.890 8.421 0.469 RESID 20 (S): N 115.887 115.887 114.519 1.368 RESID 20 (S): HA 4.334 4.334 4.299 0.035 RESID 20 (S): C 172.946 172.946 175.351 -2.405 RESID 20 (S): CA 60.311 60.311 60.533 -0.222 RESID 20 (S): CB 62.327 62.327 62.474 -0.147 RESID 20 (S): H 8.856 8.856 8.683 0.173 RESID 21 (S): N 116.191 116.191 116.162 0.029 RESID 21 (S): HA 4.833 4.833 4.575 0.258 RESID 21 (S): C 170.505 170.505 173.283 -2.778 RESID 21 (S): CA 57.500 57.500 58.075 -0.575 RESID 21 (S): CB 63.852 63.852 63.444 0.408 RESID 21 (S): H 7.068 7.068 7.441 -0.373 RESID 22 (S): N 111.723 111.723 116.156 -4.433 RESID 22 (S): HA 4.099 4.099 4.104 -0.005 RESID 22 (S): C 170.369 170.369 172.914 -2.545 RESID 22 (S): CA 59.140 59.140 59.445 -0.305 RESID 22 (S): CB 61.339 61.339 61.667 -0.328 RESID 22 (S): H 8.113 8.113 8.204 -0.091 RESID 23 (L): N 115.988 115.988 119.308 -3.320 RESID 23 (L): HA 4.898 4.898 4.932 -0.034 RESID 23 (L): C 173.712 173.712 175.104 -1.392 RESID 23 (L): CA 53.083 53.083 53.263 -0.180 RESID 23 (L): CB 46.062 46.062 46.019 0.043 RESID 23 (L): H 7.111 7.111 7.575 -0.464 RESID 24 (A): N 119.898 119.898 120.394 -0.496 RESID 24 (A): HA 4.466 4.466 4.635 -0.169 RESID 24 (A): C 173.491 173.491 174.618 -1.127 RESID 24 (A): CA 51.167 51.167 51.654 -0.487 RESID 24 (A): CB 23.237 23.237 21.717 1.520 RESID 24 (A): H 8.904 8.904 7.705 1.199 RESID 25 (C): N 122.945 122.945 121.189 1.756 RESID 25 (C): HA 4.452 4.452 5.072 -0.620 RESID 25 (C): C 171.574 171.574 175.000 -3.426 RESID 25 (C): CA 56.132 56.132 58.065 -1.933 RESID 25 (C): CB 39.179 39.179 26.666 12.512 RESID 25 (C): H 9.847 9.847 8.638 1.209 RESID 26 (S): N 122.285 122.285 122.944 -0.659 RESID 26 (S): HA 4.543 4.543 4.698 -0.155 RESID 26 (S): CA 57.773 57.773 57.231 0.541 RESID 26 (S): CB 63.789 63.789 65.861 -2.072 RESID 26 (S): H 7.791 7.791 8.399 -0.608 RESID 27 (T): N 122.390 122.390 121.030 1.360 RESID 27 (T): HA 3.778 3.778 4.272 -0.494 RESID 27 (T): C 172.781 172.781 175.267 -2.486 RESID 27 (T): CA 65.390 65.390 64.111 1.279 RESID 27 (T): CB 68.458 68.458 68.759 -0.301 RESID 27 (T): H 8.874 8.874 8.710 0.164 RESID 28 (K): N 118.883 118.883 120.367 -1.484 RESID 28 (K): HA 4.031 4.031 4.259 -0.228 RESID 28 (K): C 174.613 174.613 176.954 -2.341 RESID 28 (K): CA 57.799 57.799 58.596 -0.797 RESID 28 (K): CB 33.164 33.164 32.540 0.624 RESID 28 (K): H 7.609 7.609 8.151 -0.542 RESID 29 (H): N 113.398 113.398 115.052 -1.654 RESID 29 (H): HA 4.284 4.284 4.623 -0.339 RESID 29 (H): CA 55.586 55.586 55.527 0.059 RESID 29 (H): CB 29.062 29.062 30.724 -1.662 RESID 29 (H): H 7.450 7.450 8.065 -0.615 RESID 30 (K): N 116.344 116.344 119.010 -2.666 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.333 0.167 RESID 30 (K): CB 29.609 29.609 30.666 -1.057 RESID 30 (K): H 8.261 8.261 8.423 -0.162 RESID 31 (W): N 117.766 117.766 114.874 2.892 RESID 31 (W): HA 5.477 5.477 5.028 0.449 RESID 31 (W): C 174.754 174.754 174.423 0.331 RESID 31 (W): CA 55.756 55.756 54.203 1.553 RESID 31 (W): CB 30.976 30.976 29.804 1.172 RESID 31 (W): H 8.483 8.483 7.730 0.753 RESID 32 (C): N 118.984 118.984 123.004 -4.020 RESID 32 (C): HA 4.747 4.747 4.322 0.425 RESID 32 (C): C 171.472 171.472 174.756 -3.284 RESID 32 (C): CA 54.733 54.733 59.157 -4.424 RESID 32 (C): CB 39.524 39.524 24.547 14.977 RESID 32 (C): H 8.474 8.474 8.418 0.056 RESID 33 (K): N 124.672 124.672 123.821 0.851 RESID 33 (K): HA 4.717 4.717 4.081 0.636 RESID 33 (K): C 172.236 172.236 175.459 -3.223 RESID 33 (K): CA 54.730 54.730 54.186 0.544 RESID 33 (K): CB 35.429 35.429 33.852 1.577 RESID 33 (K): H 9.027 9.027 8.347 0.680 RESID 34 (Y): N 120.102 120.102 122.143 -2.041 RESID 34 (Y): HA 4.878 4.878 4.639 0.239 RESID 34 (Y): C 174.034 174.034 176.788 -2.754 RESID 34 (Y): CA 59.262 59.262 58.854 0.408 RESID 34 (Y): CB 38.633 38.633 38.188 0.445 RESID 34 (Y): H 8.092 8.092 8.654 -0.562 RESID 35 (E): N 124.362 124.362 125.494 -1.132 RESID 35 (E): HA 4.462 4.462 4.645 -0.183 RESID 35 (E): C 172.127 172.127 174.883 -2.756 RESID 35 (E): CA 56.267 56.267 55.797 0.469 RESID 35 (E): CB 30.852 30.852 30.161 0.691 RESID 35 (E): H 8.754 8.754 8.474 0.280 N HA C CA CB H RESID 3 (C): -1.485 0.311 -1.701 -2.553 15.205 0.130 RESID 4 (L): -0.915 -0.265 -4.997 0.177 0.633 0.449 RESID 5 (G): -2.921 ----- -3.666 -0.981 ----- -0.322 RESID 6 (F): -3.492 -0.350 -2.368 1.490 0.478 0.145 RESID 7 (G): 0.484 ----- -2.442 0.153 ----- 1.091 RESID 8 (K): -0.792 -0.343 -2.254 0.498 -1.737 0.048 RESID 9 (S): -0.679 -0.337 -3.929 ----- 1.216 0.014 RESID 10 (C): -1.861 0.069 -5.612 -2.387 15.306 -0.205 RESID 11 (N): 0.620 -0.078 ----- -1.060 -0.258 0.513 RESID 12 (P): ----- -0.587 -3.854 -0.029 -0.236 ----- RESID 13 (S): -2.283 0.136 -3.253 -0.969 0.452 -0.668 RESID 14 (N): 2.132 -0.236 -1.998 1.045 -1.472 -0.157 RESID 15 (D): 2.719 -0.424 -0.807 0.897 0.747 0.648 RESID 16 (Q): 3.697 0.070 -0.507 -0.629 -1.301 -0.553 RESID 17 (C): 3.235 0.168 -0.893 -1.218 8.354 1.128 RESID 18 (C): -3.753 0.079 -3.281 -3.592 15.277 0.615 RESID 19 (K): 5.164 0.242 -0.825 -0.652 -0.944 0.469 RESID 20 (S): 1.368 0.035 -2.405 -0.222 -0.147 0.173 RESID 21 (S): 0.029 0.258 -2.778 -0.575 0.408 -0.373 RESID 22 (S): -4.433 -0.005 -2.545 -0.305 -0.328 -0.091 RESID 23 (L): -3.320 -0.034 -1.392 -0.180 0.043 -0.464 RESID 24 (A): -0.496 -0.169 -1.127 -0.487 1.520 1.199 RESID 25 (C): 1.756 -0.620 -3.426 -1.933 12.512 1.209 RESID 26 (S): -0.659 -0.155 ----- 0.541 -2.072 -0.608 RESID 27 (T): 1.360 -0.494 -2.486 1.279 -0.301 0.164 RESID 28 (K): -1.484 -0.228 -2.341 -0.797 0.624 -0.542 RESID 29 (H): -1.654 -0.339 ----- 0.059 -1.662 -0.615 RESID 30 (K): -2.666 -0.330 ----- 0.167 -1.057 -0.162 RESID 31 (W): 2.892 0.449 0.331 1.553 1.172 0.753 RESID 32 (C): -4.020 0.425 -3.284 -4.424 14.977 0.056 RESID 33 (K): 0.851 0.636 -3.223 0.544 1.577 0.680 RESID 34 (Y): -2.041 0.239 -2.754 0.408 0.445 -0.562 RESID 35 (E): -1.132 -0.183 -2.756 0.469 0.691 0.280 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 33 Average Difference: 0.390 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 36 Average Difference: 0.070 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.784 ppm Count: 30 Average Difference: 2.466 +/- 1.314 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 33 Average Difference: 0.417 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 6.065 ppm Count: 32 Average Difference: -2.537 +/- 5.597 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 33 Average Difference: -0.145 +/- 0.563 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.151 0.759 RESID 2 (A): HA 4.464 4.464 4.761 -0.297 RESID 2 (A): C 174.673 174.673 176.327 -1.654 RESID 2 (A): CA 52.168 52.168 52.210 -0.042 RESID 2 (A): CB 19.690 19.690 18.970 0.720 RESID 2 (A): H 8.561 8.561 8.436 0.125 RESID 3 (C): N 117.207 117.207 118.826 -1.619 RESID 3 (C): HA 4.965 4.965 4.653 0.312 RESID 3 (C): C 170.808 170.808 172.641 -1.833 RESID 3 (C): CA 54.754 54.754 57.281 -2.527 RESID 3 (C): CB 44.067 44.067 29.223 14.844 RESID 3 (C): H 8.335 8.335 8.137 0.198 RESID 4 (L): N 121.828 121.828 122.685 -0.857 RESID 4 (L): HA 4.345 4.345 4.624 -0.279 RESID 4 (L): C 172.234 172.234 177.100 -4.866 RESID 4 (L): CA 54.223 54.223 54.054 0.169 RESID 4 (L): CB 44.578 44.578 44.174 0.404 RESID 4 (L): H 8.815 8.815 8.366 0.449 RESID 5 (G): N 107.508 107.508 110.051 -2.543 RESID 5 (G): C 169.768 169.768 173.398 -3.630 RESID 5 (G): CA 43.052 43.052 43.815 -0.763 RESID 5 (G): H 7.999 7.999 8.322 -0.323 RESID 6 (F): N 116.953 116.953 120.259 -3.306 RESID 6 (F): HA 3.619 3.619 4.057 -0.438 RESID 6 (F): C 174.967 174.967 176.766 -1.799 RESID 6 (F): CA 60.101 60.101 58.510 1.591 RESID 6 (F): CB 39.506 39.506 39.395 0.111 RESID 6 (F): H 8.392 8.392 8.404 -0.012 RESID 7 (G): N 115.074 115.074 115.160 -0.086 RESID 7 (G): C 171.017 171.017 173.845 -2.828 RESID 7 (G): CA 44.844 44.844 44.842 0.002 RESID 7 (G): H 8.645 8.645 7.408 1.237 RESID 8 (K): N 120.051 120.051 120.800 -0.749 RESID 8 (K): HA 4.313 4.313 4.652 -0.339 RESID 8 (K): C 173.878 173.878 175.959 -2.081 RESID 8 (K): CA 54.570 54.570 54.196 0.374 RESID 8 (K): CB 32.391 32.391 34.337 -1.946 RESID 8 (K): H 7.429 7.429 7.388 0.041 RESID 9 (S): N 117.004 117.004 116.103 0.901 RESID 9 (S): HA 4.315 4.315 4.734 -0.419 RESID 9 (S): C 170.486 170.486 174.537 -4.051 RESID 9 (S): CB 63.355 63.355 62.684 0.671 RESID 9 (S): H 8.542 8.542 8.455 0.087 RESID 10 (C): N 119.238 119.238 121.387 -2.149 RESID 10 (C): HA 4.833 4.833 4.765 0.068 RESID 10 (C): C 168.106 168.106 173.792 -5.686 RESID 10 (C): CA 53.907 53.907 56.092 -2.185 RESID 10 (C): CB 45.841 45.841 30.073 15.768 RESID 10 (C): H 8.188 8.188 8.472 -0.284 RESID 11 (N): N 119.594 119.594 118.934 0.660 RESID 11 (N): HA 5.124 5.124 5.203 -0.079 RESID 11 (N): CA 48.476 48.476 49.550 -1.074 RESID 11 (N): CB 40.000 40.000 40.286 -0.286 RESID 11 (N): H 9.129 9.129 8.611 0.518 RESID 12 (P): HA 3.848 3.848 4.431 -0.583 RESID 12 (P): C 174.197 174.197 178.157 -3.960 RESID 12 (P): CA 64.689 64.689 64.667 0.022 RESID 12 (P): CB 31.883 31.883 32.136 -0.253 RESID 13 (S): N 110.351 110.351 112.668 -2.317 RESID 13 (S): HA 4.394 4.394 4.248 0.146 RESID 13 (S): C 170.980 170.980 174.111 -3.131 RESID 13 (S): CA 59.326 59.326 60.318 -0.992 RESID 13 (S): CB 63.380 63.380 62.931 0.450 RESID 13 (S): H 7.785 7.785 8.446 -0.661 RESID 14 (N): N 120.660 120.660 118.561 2.099 RESID 14 (N): HA 4.638 4.638 4.882 -0.244 RESID 14 (N): C 171.412 171.412 173.440 -2.028 RESID 14 (N): CA 52.806 52.806 51.791 1.015 RESID 14 (N): CB 37.810 37.810 39.264 -1.454 RESID 14 (N): H 7.613 7.613 7.772 -0.159 RESID 15 (D): N 124.062 124.062 121.378 2.684 RESID 15 (D): HA 4.110 4.110 4.535 -0.425 RESID 15 (D): C 174.918 174.918 175.777 -0.859 RESID 15 (D): CA 55.774 55.774 54.834 0.940 RESID 15 (D): CB 41.360 41.360 40.550 0.810 RESID 15 (D): H 8.695 8.695 8.018 0.677 RESID 16 (Q): N 127.008 127.008 123.409 3.599 RESID 16 (Q): HA 4.613 4.613 4.511 0.102 RESID 16 (Q): C 173.874 173.874 174.283 -0.409 RESID 16 (Q): CA 54.522 54.522 55.147 -0.625 RESID 16 (Q): CB 28.327 28.327 29.499 -1.172 RESID 16 (Q): H 8.041 8.041 8.643 -0.602 RESID 17 (C): N 122.234 122.234 118.577 3.657 RESID 17 (C): HA 4.983 4.983 4.767 0.216 RESID 17 (C): C 173.908 173.908 174.802 -0.894 RESID 17 (C): CA 56.486 56.486 57.630 -1.144 RESID 17 (C): CB 38.906 38.906 30.517 8.389 RESID 17 (C): H 9.314 9.314 8.036 1.278 RESID 18 (C): N 118.883 118.883 122.581 -3.698 RESID 18 (C): HA 4.608 4.608 4.536 0.072 RESID 18 (C): C 172.722 172.722 176.012 -3.290 RESID 18 (C): CA 55.521 55.521 59.123 -3.602 RESID 18 (C): CB 41.367 41.367 26.263 15.104 RESID 18 (C): H 9.192 9.192 8.618 0.574 RESID 19 (K): N 131.730 131.730 126.520 5.210 RESID 19 (K): HA 4.332 4.332 4.120 0.212 RESID 19 (K): C 177.997 177.997 178.910 -0.913 RESID 19 (K): CA 58.426 58.426 58.998 -0.572 RESID 19 (K): CB 31.319 31.319 32.296 -0.977 RESID 19 (K): H 8.890 8.890 8.605 0.285 RESID 20 (S): N 115.887 115.887 114.484 1.403 RESID 20 (S): HA 4.334 4.334 4.279 0.055 RESID 20 (S): C 172.946 172.946 175.334 -2.388 RESID 20 (S): CA 60.311 60.311 60.565 -0.254 RESID 20 (S): CB 62.327 62.327 62.909 -0.582 RESID 20 (S): H 8.856 8.856 8.607 0.249 RESID 21 (S): N 116.191 116.191 114.807 1.384 RESID 21 (S): HA 4.833 4.833 4.599 0.234 RESID 21 (S): C 170.505 170.505 173.282 -2.777 RESID 21 (S): CA 57.500 57.500 58.275 -0.775 RESID 21 (S): CB 63.852 63.852 63.706 0.146 RESID 21 (S): H 7.068 7.068 7.494 -0.426 RESID 22 (S): N 111.723 111.723 115.790 -4.067 RESID 22 (S): HA 4.099 4.099 4.126 -0.027 RESID 22 (S): C 170.369 170.369 172.900 -2.531 RESID 22 (S): CA 59.140 59.140 59.806 -0.666 RESID 22 (S): CB 61.339 61.339 61.348 -0.009 RESID 22 (S): H 8.113 8.113 8.289 -0.176 RESID 23 (L): N 115.988 115.988 119.029 -3.041 RESID 23 (L): HA 4.898 4.898 4.916 -0.018 RESID 23 (L): C 173.712 173.712 175.557 -1.845 RESID 23 (L): CA 53.083 53.083 53.380 -0.297 RESID 23 (L): CB 46.062 46.062 45.142 0.920 RESID 23 (L): H 7.111 7.111 7.633 -0.522 RESID 24 (A): N 119.898 119.898 120.901 -1.003 RESID 24 (A): HA 4.466 4.466 4.653 -0.187 RESID 24 (A): C 173.491 173.491 174.724 -1.233 RESID 24 (A): CA 51.167 51.167 51.751 -0.584 RESID 24 (A): CB 23.237 23.237 21.715 1.522 RESID 24 (A): H 8.904 8.904 7.815 1.089 RESID 25 (C): N 122.945 122.945 121.236 1.709 RESID 25 (C): HA 4.452 4.452 5.100 -0.648 RESID 25 (C): C 171.574 171.574 175.027 -3.453 RESID 25 (C): CA 56.132 56.132 58.111 -1.979 RESID 25 (C): CB 39.179 39.179 26.616 12.563 RESID 25 (C): H 9.847 9.847 8.655 1.192 RESID 26 (S): N 122.285 122.285 122.337 -0.052 RESID 26 (S): HA 4.543 4.543 4.714 -0.171 RESID 26 (S): CA 57.773 57.773 57.192 0.581 RESID 26 (S): CB 63.789 63.789 65.933 -2.144 RESID 26 (S): H 7.791 7.791 8.367 -0.576 RESID 27 (T): N 122.390 122.390 121.295 1.095 RESID 27 (T): HA 3.778 3.778 4.208 -0.430 RESID 27 (T): C 172.781 172.781 175.304 -2.523 RESID 27 (T): CA 65.390 65.390 64.525 0.866 RESID 27 (T): CB 68.458 68.458 68.850 -0.392 RESID 27 (T): H 8.874 8.874 8.731 0.143 RESID 28 (K): N 118.883 118.883 120.957 -2.074 RESID 28 (K): HA 4.031 4.031 4.174 -0.143 RESID 28 (K): C 174.613 174.613 177.012 -2.399 RESID 28 (K): CA 57.799 57.799 58.554 -0.756 RESID 28 (K): CB 33.164 33.164 32.479 0.685 RESID 28 (K): H 7.609 7.609 8.164 -0.555 RESID 29 (H): N 113.398 113.398 114.963 -1.565 RESID 29 (H): HA 4.284 4.284 4.623 -0.339 RESID 29 (H): CA 55.586 55.586 55.507 0.079 RESID 29 (H): CB 29.062 29.062 30.699 -1.637 RESID 29 (H): H 7.450 7.450 8.074 -0.624 RESID 30 (K): N 116.344 116.344 119.076 -2.732 RESID 30 (K): HA 3.888 3.888 4.215 -0.327 RESID 30 (K): CA 57.500 57.500 57.354 0.146 RESID 30 (K): CB 29.609 29.609 30.623 -1.014 RESID 30 (K): H 8.261 8.261 8.432 -0.171 RESID 31 (W): N 117.766 117.766 114.926 2.840 RESID 31 (W): HA 5.477 5.477 5.016 0.461 RESID 31 (W): C 174.754 174.754 174.400 0.354 RESID 31 (W): CA 55.756 55.756 54.212 1.544 RESID 31 (W): CB 30.976 30.976 29.851 1.125 RESID 31 (W): H 8.483 8.483 7.768 0.715 RESID 32 (C): N 118.984 118.984 122.906 -3.922 RESID 32 (C): HA 4.747 4.747 4.336 0.411 RESID 32 (C): C 171.472 171.472 174.734 -3.262 RESID 32 (C): CA 54.733 54.733 59.166 -4.433 RESID 32 (C): CB 39.524 39.524 24.573 14.951 RESID 32 (C): H 8.474 8.474 8.413 0.061 RESID 33 (K): N 124.672 124.672 123.841 0.831 RESID 33 (K): HA 4.717 4.717 4.085 0.632 RESID 33 (K): C 172.236 172.236 175.448 -3.212 RESID 33 (K): CA 54.730 54.730 54.126 0.604 RESID 33 (K): CB 35.429 35.429 33.918 1.511 RESID 33 (K): H 9.027 9.027 8.420 0.607 RESID 34 (Y): N 120.102 120.102 122.756 -2.654 RESID 34 (Y): HA 4.878 4.878 4.582 0.296 RESID 34 (Y): C 174.034 174.034 176.868 -2.834 RESID 34 (Y): CA 59.262 59.262 58.586 0.676 RESID 34 (Y): CB 38.633 38.633 37.896 0.737 RESID 34 (Y): H 8.092 8.092 8.701 -0.609 RESID 35 (E): N 124.362 124.362 126.310 -1.948 RESID 35 (E): HA 4.462 4.462 4.314 0.148 RESID 35 (E): C 172.127 172.127 175.481 -3.354 RESID 35 (E): CA 56.267 56.267 56.647 -0.380 RESID 35 (E): CB 30.852 30.852 29.801 1.051 RESID 35 (E): H 8.754 8.754 8.698 0.056 N HA C CA CB H RESID 3 (C): -1.619 0.312 -1.833 -2.527 14.844 0.198 RESID 4 (L): -0.857 -0.279 -4.866 0.169 0.404 0.449 RESID 5 (G): -2.543 ----- -3.630 -0.763 ----- -0.323 RESID 6 (F): -3.306 -0.438 -1.799 1.591 0.111 -0.012 RESID 7 (G): -0.086 ----- -2.828 0.002 ----- 1.237 RESID 8 (K): -0.749 -0.339 -2.081 0.374 -1.946 0.041 RESID 9 (S): 0.901 -0.419 -4.051 ----- 0.671 0.087 RESID 10 (C): -2.149 0.068 -5.686 -2.185 15.768 -0.284 RESID 11 (N): 0.660 -0.079 ----- -1.074 -0.286 0.518 RESID 12 (P): ----- -0.583 -3.960 0.022 -0.253 ----- RESID 13 (S): -2.317 0.146 -3.131 -0.992 0.450 -0.661 RESID 14 (N): 2.099 -0.244 -2.028 1.015 -1.454 -0.159 RESID 15 (D): 2.684 -0.425 -0.859 0.940 0.810 0.677 RESID 16 (Q): 3.599 0.102 -0.409 -0.625 -1.172 -0.602 RESID 17 (C): 3.657 0.216 -0.894 -1.144 8.389 1.278 RESID 18 (C): -3.698 0.072 -3.290 -3.602 15.104 0.574 RESID 19 (K): 5.210 0.212 -0.913 -0.572 -0.977 0.285 RESID 20 (S): 1.403 0.055 -2.388 -0.254 -0.582 0.249 RESID 21 (S): 1.384 0.234 -2.777 -0.775 0.146 -0.426 RESID 22 (S): -4.067 -0.027 -2.531 -0.666 -0.009 -0.176 RESID 23 (L): -3.041 -0.018 -1.845 -0.297 0.920 -0.522 RESID 24 (A): -1.003 -0.187 -1.233 -0.584 1.522 1.089 RESID 25 (C): 1.709 -0.648 -3.453 -1.979 12.563 1.192 RESID 26 (S): -0.052 -0.171 ----- 0.581 -2.144 -0.576 RESID 27 (T): 1.095 -0.430 -2.523 0.866 -0.392 0.143 RESID 28 (K): -2.074 -0.143 -2.399 -0.756 0.685 -0.555 RESID 29 (H): -1.565 -0.339 ----- 0.079 -1.637 -0.624 RESID 30 (K): -2.732 -0.327 ----- 0.146 -1.014 -0.171 RESID 31 (W): 2.840 0.461 0.354 1.544 1.125 0.715 RESID 32 (C): -3.922 0.411 -3.262 -4.433 14.951 0.061 RESID 33 (K): 0.831 0.632 -3.212 0.604 1.511 0.607 RESID 34 (Y): -2.654 0.296 -2.834 0.676 0.737 -0.609 RESID 35 (E): -1.948 0.148 -3.354 -0.380 1.051 0.056 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 33 Average Difference: 0.350 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 36 Average Difference: 0.065 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 2.825 ppm Count: 30 Average Difference: 2.512 +/- 1.313 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 33 Average Difference: 0.456 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 6.064 ppm Count: 32 Average Difference: -2.519 +/- 5.605 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 33 Average Difference: -0.118 +/- 0.576 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.838 0.072 RESID 2 (A): HA 4.464 4.464 4.749 -0.285 RESID 2 (A): C 174.673 174.673 176.158 -1.485 RESID 2 (A): CA 52.168 52.168 52.170 -0.002 RESID 2 (A): CB 19.690 19.690 18.930 0.760 RESID 2 (A): H 8.561 8.561 7.948 0.613 RESID 3 (C): N 117.207 117.207 119.059 -1.852 RESID 3 (C): HA 4.965 4.965 4.682 0.283 RESID 3 (C): C 170.808 170.808 172.785 -1.977 RESID 3 (C): CA 54.754 54.754 57.095 -2.341 RESID 3 (C): CB 44.067 44.067 29.428 14.639 RESID 3 (C): H 8.335 8.335 8.176 0.159 RESID 4 (L): N 121.828 121.828 122.696 -0.868 RESID 4 (L): HA 4.345 4.345 4.607 -0.262 RESID 4 (L): C 172.234 172.234 177.195 -4.961 RESID 4 (L): CA 54.223 54.223 54.041 0.181 RESID 4 (L): CB 44.578 44.578 43.875 0.703 RESID 4 (L): H 8.815 8.815 8.378 0.437 RESID 5 (G): N 107.508 107.508 110.370 -2.862 RESID 5 (G): C 169.768 169.768 173.420 -3.652 RESID 5 (G): CA 43.052 43.052 43.976 -0.924 RESID 5 (G): H 7.999 7.999 8.321 -0.322 RESID 6 (F): N 116.953 116.953 120.803 -3.850 RESID 6 (F): HA 3.619 3.619 4.020 -0.401 RESID 6 (F): C 174.967 174.967 176.764 -1.797 RESID 6 (F): CA 60.101 60.101 58.963 1.138 RESID 6 (F): CB 39.506 39.506 39.120 0.386 RESID 6 (F): H 8.392 8.392 8.527 -0.135 RESID 7 (G): N 115.074 115.074 115.648 -0.574 RESID 7 (G): C 171.017 171.017 173.947 -2.930 RESID 7 (G): CA 44.844 44.844 44.856 -0.012 RESID 7 (G): H 8.645 8.645 7.392 1.253 RESID 8 (K): N 120.051 120.051 120.814 -0.763 RESID 8 (K): HA 4.313 4.313 4.606 -0.293 RESID 8 (K): C 173.878 173.878 175.926 -2.048 RESID 8 (K): CA 54.570 54.570 54.212 0.358 RESID 8 (K): CB 32.391 32.391 34.189 -1.798 RESID 8 (K): H 7.429 7.429 7.361 0.068 RESID 9 (S): N 117.004 117.004 117.235 -0.231 RESID 9 (S): HA 4.315 4.315 4.641 -0.326 RESID 9 (S): C 170.486 170.486 174.501 -4.015 RESID 9 (S): CB 63.355 63.355 62.694 0.661 RESID 9 (S): H 8.542 8.542 8.508 0.034 RESID 10 (C): N 119.238 119.238 121.153 -1.915 RESID 10 (C): HA 4.833 4.833 4.723 0.110 RESID 10 (C): C 168.106 168.106 173.114 -5.008 RESID 10 (C): CA 53.907 53.907 55.939 -2.032 RESID 10 (C): CB 45.841 45.841 30.339 15.502 RESID 10 (C): H 8.188 8.188 8.267 -0.079 RESID 11 (N): N 119.594 119.594 118.728 0.866 RESID 11 (N): HA 5.124 5.124 5.200 -0.076 RESID 11 (N): CA 48.476 48.476 49.736 -1.260 RESID 11 (N): CB 40.000 40.000 41.023 -1.023 RESID 11 (N): H 9.129 9.129 8.608 0.521 RESID 12 (P): HA 3.848 3.848 4.455 -0.607 RESID 12 (P): C 174.197 174.197 178.494 -4.297 RESID 12 (P): CA 64.689 64.689 64.874 -0.185 RESID 12 (P): CB 31.883 31.883 32.243 -0.360 RESID 13 (S): N 110.351 110.351 112.454 -2.103 RESID 13 (S): HA 4.394 4.394 4.238 0.156 RESID 13 (S): C 170.980 170.980 173.951 -2.971 RESID 13 (S): CA 59.326 59.326 59.811 -0.485 RESID 13 (S): CB 63.380 63.380 63.016 0.365 RESID 13 (S): H 7.785 7.785 8.400 -0.615 RESID 14 (N): N 120.660 120.660 118.226 2.434 RESID 14 (N): HA 4.638 4.638 4.900 -0.262 RESID 14 (N): C 171.412 171.412 173.499 -2.087 RESID 14 (N): CA 52.806 52.806 51.818 0.988 RESID 14 (N): CB 37.810 37.810 38.985 -1.175 RESID 14 (N): H 7.613 7.613 7.799 -0.186 RESID 15 (D): N 124.062 124.062 121.151 2.911 RESID 15 (D): HA 4.110 4.110 4.497 -0.387 RESID 15 (D): C 174.918 174.918 175.677 -0.759 RESID 15 (D): CA 55.774 55.774 54.808 0.966 RESID 15 (D): CB 41.360 41.360 40.676 0.684 RESID 15 (D): H 8.695 8.695 7.978 0.717 RESID 16 (Q): N 127.008 127.008 122.042 4.966 RESID 16 (Q): HA 4.613 4.613 4.596 0.017 RESID 16 (Q): C 173.874 173.874 174.042 -0.168 RESID 16 (Q): CA 54.522 54.522 54.805 -0.283 RESID 16 (Q): CB 28.327 28.327 29.122 -0.795 RESID 16 (Q): H 8.041 8.041 8.555 -0.514 RESID 17 (C): N 122.234 122.234 119.012 3.222 RESID 17 (C): HA 4.983 4.983 4.813 0.170 RESID 17 (C): C 173.908 173.908 174.755 -0.847 RESID 17 (C): CA 56.486 56.486 57.736 -1.250 RESID 17 (C): CB 38.906 38.906 30.535 8.370 RESID 17 (C): H 9.314 9.314 8.234 1.080 RESID 18 (C): N 118.883 118.883 122.755 -3.872 RESID 18 (C): HA 4.608 4.608 4.463 0.145 RESID 18 (C): C 172.722 172.722 175.794 -3.072 RESID 18 (C): CA 55.521 55.521 59.285 -3.764 RESID 18 (C): CB 41.367 41.367 25.842 15.525 RESID 18 (C): H 9.192 9.192 8.606 0.586 RESID 19 (K): N 131.730 131.730 126.212 5.518 RESID 19 (K): HA 4.332 4.332 4.100 0.232 RESID 19 (K): C 177.997 177.997 178.672 -0.675 RESID 19 (K): CA 58.426 58.426 58.922 -0.496 RESID 19 (K): CB 31.319 31.319 32.205 -0.886 RESID 19 (K): H 8.890 8.890 8.490 0.400 RESID 20 (S): N 115.887 115.887 114.804 1.083 RESID 20 (S): HA 4.334 4.334 4.302 0.032 RESID 20 (S): C 172.946 172.946 175.406 -2.460 RESID 20 (S): CA 60.311 60.311 60.679 -0.368 RESID 20 (S): CB 62.327 62.327 62.415 -0.088 RESID 20 (S): H 8.856 8.856 8.688 0.168 RESID 21 (S): N 116.191 116.191 115.087 1.104 RESID 21 (S): HA 4.833 4.833 4.593 0.240 RESID 21 (S): C 170.505 170.505 173.247 -2.742 RESID 21 (S): CA 57.500 57.500 58.272 -0.772 RESID 21 (S): CB 63.852 63.852 63.549 0.303 RESID 21 (S): H 7.068 7.068 7.432 -0.364 RESID 22 (S): N 111.723 111.723 115.961 -4.238 RESID 22 (S): HA 4.099 4.099 4.108 -0.009 RESID 22 (S): C 170.369 170.369 172.896 -2.527 RESID 22 (S): CA 59.140 59.140 59.596 -0.456 RESID 22 (S): CB 61.339 61.339 61.586 -0.247 RESID 22 (S): H 8.113 8.113 8.160 -0.047 RESID 23 (L): N 115.988 115.988 119.268 -3.280 RESID 23 (L): HA 4.898 4.898 4.929 -0.031 RESID 23 (L): C 173.712 173.712 175.223 -1.511 RESID 23 (L): CA 53.083 53.083 53.321 -0.238 RESID 23 (L): CB 46.062 46.062 45.724 0.338 RESID 23 (L): H 7.111 7.111 7.608 -0.497 RESID 24 (A): N 119.898 119.898 120.580 -0.682 RESID 24 (A): HA 4.466 4.466 4.653 -0.187 RESID 24 (A): C 173.491 173.491 174.694 -1.203 RESID 24 (A): CA 51.167 51.167 51.762 -0.595 RESID 24 (A): CB 23.237 23.237 21.753 1.484 RESID 24 (A): H 8.904 8.904 7.743 1.161 RESID 25 (C): N 122.945 122.945 121.344 1.601 RESID 25 (C): HA 4.452 4.452 5.032 -0.580 RESID 25 (C): C 171.574 171.574 174.983 -3.409 RESID 25 (C): CA 56.132 56.132 57.850 -1.718 RESID 25 (C): CB 39.179 39.179 26.687 12.492 RESID 25 (C): H 9.847 9.847 8.621 1.226 RESID 26 (S): N 122.285 122.285 123.246 -0.961 RESID 26 (S): HA 4.543 4.543 4.731 -0.188 RESID 26 (S): CA 57.773 57.773 57.319 0.454 RESID 26 (S): CB 63.789 63.789 65.645 -1.856 RESID 26 (S): H 7.791 7.791 8.375 -0.584 RESID 27 (T): N 122.390 122.390 120.804 1.586 RESID 27 (T): HA 3.778 3.778 4.292 -0.514 RESID 27 (T): C 172.781 172.781 175.162 -2.381 RESID 27 (T): CA 65.390 65.390 64.333 1.057 RESID 27 (T): CB 68.458 68.458 68.588 -0.130 RESID 27 (T): H 8.874 8.874 8.659 0.215 RESID 28 (K): N 118.883 118.883 120.762 -1.879 RESID 28 (K): HA 4.031 4.031 4.179 -0.148 RESID 28 (K): C 174.613 174.613 176.896 -2.283 RESID 28 (K): CA 57.799 57.799 58.569 -0.770 RESID 28 (K): CB 33.164 33.164 32.463 0.701 RESID 28 (K): H 7.609 7.609 7.982 -0.373 RESID 29 (H): N 113.398 113.398 114.963 -1.565 RESID 29 (H): HA 4.284 4.284 4.622 -0.338 RESID 29 (H): CA 55.586 55.586 55.418 0.168 RESID 29 (H): CB 29.062 29.062 30.561 -1.499 RESID 29 (H): H 7.450 7.450 7.992 -0.542 RESID 30 (K): N 116.344 116.344 118.980 -2.636 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.333 0.167 RESID 30 (K): CB 29.609 29.609 30.673 -1.064 RESID 30 (K): H 8.261 8.261 8.423 -0.162 RESID 31 (W): N 117.766 117.766 114.858 2.908 RESID 31 (W): HA 5.477 5.477 5.029 0.448 RESID 31 (W): C 174.754 174.754 174.430 0.324 RESID 31 (W): CA 55.756 55.756 54.194 1.562 RESID 31 (W): CB 30.976 30.976 29.793 1.183 RESID 31 (W): H 8.483 8.483 7.725 0.758 RESID 32 (C): N 118.984 118.984 123.064 -4.080 RESID 32 (C): HA 4.747 4.747 4.311 0.436 RESID 32 (C): C 171.472 171.472 174.768 -3.296 RESID 32 (C): CA 54.733 54.733 59.180 -4.447 RESID 32 (C): CB 39.524 39.524 24.536 14.988 RESID 32 (C): H 8.474 8.474 8.423 0.051 RESID 33 (K): N 124.672 124.672 123.821 0.851 RESID 33 (K): HA 4.717 4.717 4.084 0.633 RESID 33 (K): C 172.236 172.236 175.464 -3.228 RESID 33 (K): CA 54.730 54.730 54.179 0.551 RESID 33 (K): CB 35.429 35.429 33.846 1.583 RESID 33 (K): H 9.027 9.027 8.369 0.658 RESID 34 (Y): N 120.102 120.102 122.218 -2.116 RESID 34 (Y): HA 4.878 4.878 4.620 0.258 RESID 34 (Y): C 174.034 174.034 176.802 -2.768 RESID 34 (Y): CA 59.262 59.262 58.922 0.340 RESID 34 (Y): CB 38.633 38.633 38.173 0.460 RESID 34 (Y): H 8.092 8.092 8.665 -0.573 RESID 35 (E): N 124.362 124.362 125.207 -0.845 RESID 35 (E): HA 4.462 4.462 4.594 -0.132 RESID 35 (E): C 172.127 172.127 175.117 -2.990 RESID 35 (E): CA 56.267 56.267 55.639 0.628 RESID 35 (E): CB 30.852 30.852 30.275 0.577 RESID 35 (E): H 8.754 8.754 8.537 0.217 N HA C CA CB H RESID 3 (C): -1.852 0.283 -1.977 -2.341 14.639 0.159 RESID 4 (L): -0.868 -0.262 -4.961 0.181 0.703 0.437 RESID 5 (G): -2.862 ----- -3.652 -0.924 ----- -0.322 RESID 6 (F): -3.850 -0.401 -1.797 1.138 0.386 -0.135 RESID 7 (G): -0.574 ----- -2.930 -0.012 ----- 1.253 RESID 8 (K): -0.763 -0.293 -2.048 0.358 -1.798 0.068 RESID 9 (S): -0.231 -0.326 -4.015 ----- 0.661 0.034 RESID 10 (C): -1.915 0.110 -5.008 -2.032 15.502 -0.079 RESID 11 (N): 0.866 -0.076 ----- -1.260 -1.023 0.521 RESID 12 (P): ----- -0.607 -4.297 -0.185 -0.360 ----- RESID 13 (S): -2.103 0.156 -2.971 -0.485 0.365 -0.615 RESID 14 (N): 2.434 -0.262 -2.087 0.988 -1.175 -0.186 RESID 15 (D): 2.911 -0.387 -0.759 0.966 0.684 0.717 RESID 16 (Q): 4.966 0.017 -0.168 -0.283 -0.795 -0.514 RESID 17 (C): 3.222 0.170 -0.847 -1.250 8.370 1.080 RESID 18 (C): -3.872 0.145 -3.072 -3.764 15.525 0.586 RESID 19 (K): 5.518 0.232 -0.675 -0.496 -0.886 0.400 RESID 20 (S): 1.083 0.032 -2.460 -0.368 -0.088 0.168 RESID 21 (S): 1.104 0.240 -2.742 -0.772 0.303 -0.364 RESID 22 (S): -4.238 -0.009 -2.527 -0.456 -0.247 -0.047 RESID 23 (L): -3.280 -0.031 -1.511 -0.238 0.338 -0.497 RESID 24 (A): -0.682 -0.187 -1.203 -0.595 1.484 1.161 RESID 25 (C): 1.601 -0.580 -3.409 -1.718 12.492 1.226 RESID 26 (S): -0.961 -0.188 ----- 0.454 -1.856 -0.584 RESID 27 (T): 1.586 -0.514 -2.381 1.057 -0.130 0.215 RESID 28 (K): -1.879 -0.148 -2.283 -0.770 0.701 -0.373 RESID 29 (H): -1.565 -0.338 ----- 0.168 -1.499 -0.542 RESID 30 (K): -2.636 -0.330 ----- 0.167 -1.064 -0.162 RESID 31 (W): 2.908 0.448 0.324 1.562 1.183 0.758 RESID 32 (C): -4.080 0.436 -3.296 -4.447 14.988 0.051 RESID 33 (K): 0.851 0.633 -3.228 0.551 1.583 0.658 RESID 34 (Y): -2.116 0.258 -2.768 0.340 0.460 -0.573 RESID 35 (E): -0.845 -0.132 -2.990 0.628 0.577 0.217 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 33 Average Difference: 0.365 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 36 Average Difference: 0.075 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 2.759 ppm Count: 30 Average Difference: 2.441 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 33 Average Difference: 0.419 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 6.047 ppm Count: 32 Average Difference: -2.524 +/- 5.583 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 33 Average Difference: -0.161 +/- 0.561 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 124.683 -0.773 RESID 2 (A): HA 4.464 4.464 4.921 -0.457 RESID 2 (A): C 174.673 174.673 176.534 -1.861 RESID 2 (A): CA 52.168 52.168 52.282 -0.114 RESID 2 (A): CB 19.690 19.690 18.979 0.711 RESID 2 (A): H 8.561 8.561 8.049 0.512 RESID 3 (C): N 117.207 117.207 118.728 -1.521 RESID 3 (C): HA 4.965 4.965 4.666 0.299 RESID 3 (C): C 170.808 170.808 172.505 -1.697 RESID 3 (C): CA 54.754 54.754 57.363 -2.609 RESID 3 (C): CB 44.067 44.067 28.906 15.161 RESID 3 (C): H 8.335 8.335 8.294 0.041 RESID 4 (L): N 121.828 121.828 122.804 -0.976 RESID 4 (L): HA 4.345 4.345 4.611 -0.266 RESID 4 (L): C 172.234 172.234 177.258 -5.024 RESID 4 (L): CA 54.223 54.223 54.039 0.184 RESID 4 (L): CB 44.578 44.578 43.758 0.820 RESID 4 (L): H 8.815 8.815 8.389 0.426 RESID 5 (G): N 107.508 107.508 110.507 -2.999 RESID 5 (G): C 169.768 169.768 173.437 -3.669 RESID 5 (G): CA 43.052 43.052 44.055 -1.003 RESID 5 (G): H 7.999 7.999 8.316 -0.317 RESID 6 (F): N 116.953 116.953 120.427 -3.474 RESID 6 (F): HA 3.619 3.619 3.957 -0.338 RESID 6 (F): C 174.967 174.967 177.356 -2.389 RESID 6 (F): CA 60.101 60.101 58.623 1.478 RESID 6 (F): CB 39.506 39.506 39.048 0.458 RESID 6 (F): H 8.392 8.392 8.244 0.148 RESID 7 (G): N 115.074 115.074 114.534 0.540 RESID 7 (G): C 171.017 171.017 173.467 -2.450 RESID 7 (G): CA 44.844 44.844 44.716 0.128 RESID 7 (G): H 8.645 8.645 7.546 1.099 RESID 8 (K): N 120.051 120.051 120.569 -0.518 RESID 8 (K): HA 4.313 4.313 4.611 -0.298 RESID 8 (K): C 173.878 173.878 176.043 -2.165 RESID 8 (K): CA 54.570 54.570 54.130 0.440 RESID 8 (K): CB 32.391 32.391 33.883 -1.492 RESID 8 (K): H 7.429 7.429 7.366 0.063 RESID 9 (S): N 117.004 117.004 117.739 -0.735 RESID 9 (S): HA 4.315 4.315 4.620 -0.305 RESID 9 (S): C 170.486 170.486 174.562 -4.076 RESID 9 (S): CB 63.355 63.355 62.226 1.129 RESID 9 (S): H 8.542 8.542 8.517 0.025 RESID 10 (C): N 119.238 119.238 121.410 -2.172 RESID 10 (C): HA 4.833 4.833 4.762 0.071 RESID 10 (C): C 168.106 168.106 173.589 -5.483 RESID 10 (C): CA 53.907 53.907 56.005 -2.098 RESID 10 (C): CB 45.841 45.841 30.922 14.919 RESID 10 (C): H 8.188 8.188 8.456 -0.268 RESID 11 (N): N 119.594 119.594 118.932 0.662 RESID 11 (N): HA 5.124 5.124 5.202 -0.078 RESID 11 (N): CA 48.476 48.476 49.542 -1.066 RESID 11 (N): CB 40.000 40.000 40.285 -0.285 RESID 11 (N): H 9.129 9.129 8.609 0.520 RESID 12 (P): HA 3.848 3.848 4.475 -0.627 RESID 12 (P): C 174.197 174.197 178.276 -4.079 RESID 12 (P): CA 64.689 64.689 64.986 -0.296 RESID 12 (P): CB 31.883 31.883 32.232 -0.349 RESID 13 (S): N 110.351 110.351 112.494 -2.143 RESID 13 (S): HA 4.394 4.394 4.251 0.143 RESID 13 (S): C 170.980 170.980 174.099 -3.119 RESID 13 (S): CA 59.326 59.326 60.169 -0.843 RESID 13 (S): CB 63.380 63.380 63.068 0.312 RESID 13 (S): H 7.785 7.785 8.452 -0.667 RESID 14 (N): N 120.660 120.660 117.690 2.970 RESID 14 (N): HA 4.638 4.638 4.878 -0.240 RESID 14 (N): C 171.412 171.412 173.395 -1.983 RESID 14 (N): CA 52.806 52.806 51.682 1.124 RESID 14 (N): CB 37.810 37.810 39.051 -1.241 RESID 14 (N): H 7.613 7.613 7.732 -0.119 RESID 15 (D): N 124.062 124.062 121.502 2.560 RESID 15 (D): HA 4.110 4.110 4.504 -0.394 RESID 15 (D): C 174.918 174.918 175.578 -0.660 RESID 15 (D): CA 55.774 55.774 54.777 0.997 RESID 15 (D): CB 41.360 41.360 40.757 0.603 RESID 15 (D): H 8.695 8.695 8.031 0.664 RESID 16 (Q): N 127.008 127.008 122.372 4.636 RESID 16 (Q): HA 4.613 4.613 4.570 0.043 RESID 16 (Q): C 173.874 173.874 174.359 -0.485 RESID 16 (Q): CA 54.522 54.522 54.979 -0.457 RESID 16 (Q): CB 28.327 28.327 29.301 -0.974 RESID 16 (Q): H 8.041 8.041 8.591 -0.550 RESID 17 (C): N 122.234 122.234 118.966 3.268 RESID 17 (C): HA 4.983 4.983 4.813 0.170 RESID 17 (C): C 173.908 173.908 174.810 -0.902 RESID 17 (C): CA 56.486 56.486 57.730 -1.244 RESID 17 (C): CB 38.906 38.906 30.525 8.381 RESID 17 (C): H 9.314 9.314 8.208 1.106 RESID 18 (C): N 118.883 118.883 122.750 -3.867 RESID 18 (C): HA 4.608 4.608 4.482 0.126 RESID 18 (C): C 172.722 172.722 175.876 -3.154 RESID 18 (C): CA 55.521 55.521 59.303 -3.782 RESID 18 (C): CB 41.367 41.367 25.891 15.476 RESID 18 (C): H 9.192 9.192 8.577 0.615 RESID 19 (K): N 131.730 131.730 126.504 5.226 RESID 19 (K): HA 4.332 4.332 4.113 0.219 RESID 19 (K): C 177.997 177.997 178.756 -0.759 RESID 19 (K): CA 58.426 58.426 58.942 -0.516 RESID 19 (K): CB 31.319 31.319 32.271 -0.952 RESID 19 (K): H 8.890 8.890 8.548 0.342 RESID 20 (S): N 115.887 115.887 116.117 -0.230 RESID 20 (S): HA 4.334 4.334 4.279 0.055 RESID 20 (S): C 172.946 172.946 175.577 -2.631 RESID 20 (S): CA 60.311 60.311 60.730 -0.419 RESID 20 (S): CB 62.327 62.327 62.742 -0.415 RESID 20 (S): H 8.856 8.856 8.559 0.297 RESID 21 (S): N 116.191 116.191 115.124 1.067 RESID 21 (S): HA 4.833 4.833 4.623 0.210 RESID 21 (S): C 170.505 170.505 173.356 -2.851 RESID 21 (S): CA 57.500 57.500 57.918 -0.418 RESID 21 (S): CB 63.852 63.852 63.580 0.272 RESID 21 (S): H 7.068 7.068 7.504 -0.436 RESID 22 (S): N 111.723 111.723 116.889 -5.166 RESID 22 (S): HA 4.099 4.099 4.143 -0.044 RESID 22 (S): C 170.369 170.369 172.904 -2.535 RESID 22 (S): CA 59.140 59.140 59.684 -0.545 RESID 22 (S): CB 61.339 61.339 61.755 -0.416 RESID 22 (S): H 8.113 8.113 8.204 -0.091 RESID 23 (L): N 115.988 115.988 119.876 -3.888 RESID 23 (L): HA 4.898 4.898 4.920 -0.022 RESID 23 (L): C 173.712 173.712 175.267 -1.555 RESID 23 (L): CA 53.083 53.083 53.418 -0.335 RESID 23 (L): CB 46.062 46.062 45.135 0.927 RESID 23 (L): H 7.111 7.111 7.625 -0.514 RESID 24 (A): N 119.898 119.898 120.657 -0.759 RESID 24 (A): HA 4.466 4.466 4.641 -0.175 RESID 24 (A): C 173.491 173.491 174.679 -1.188 RESID 24 (A): CA 51.167 51.167 51.748 -0.581 RESID 24 (A): CB 23.237 23.237 21.669 1.568 RESID 24 (A): H 8.904 8.904 7.751 1.153 RESID 25 (C): N 122.945 122.945 121.202 1.743 RESID 25 (C): HA 4.452 4.452 4.981 -0.529 RESID 25 (C): C 171.574 171.574 175.186 -3.612 RESID 25 (C): CA 56.132 56.132 57.629 -1.497 RESID 25 (C): CB 39.179 39.179 26.615 12.564 RESID 25 (C): H 9.847 9.847 8.670 1.177 RESID 26 (S): N 122.285 122.285 123.926 -1.641 RESID 26 (S): HA 4.543 4.543 4.734 -0.191 RESID 26 (S): CA 57.773 57.773 56.972 0.801 RESID 26 (S): CB 63.789 63.789 65.837 -2.048 RESID 26 (S): H 7.791 7.791 8.392 -0.601 RESID 27 (T): N 122.390 122.390 121.602 0.788 RESID 27 (T): HA 3.778 3.778 4.273 -0.495 RESID 27 (T): C 172.781 172.781 175.047 -2.266 RESID 27 (T): CA 65.390 65.390 64.002 1.387 RESID 27 (T): CB 68.458 68.458 68.512 -0.054 RESID 27 (T): H 8.874 8.874 8.606 0.268 RESID 28 (K): N 118.883 118.883 121.748 -2.865 RESID 28 (K): HA 4.031 4.031 4.158 -0.127 RESID 28 (K): C 174.613 174.613 176.836 -2.223 RESID 28 (K): CA 57.799 57.799 58.288 -0.488 RESID 28 (K): CB 33.164 33.164 32.231 0.933 RESID 28 (K): H 7.609 7.609 7.954 -0.345 RESID 29 (H): N 113.398 113.398 114.984 -1.586 RESID 29 (H): HA 4.284 4.284 4.597 -0.313 RESID 29 (H): CA 55.586 55.586 55.516 0.070 RESID 29 (H): CB 29.062 29.062 30.745 -1.683 RESID 29 (H): H 7.450 7.450 8.001 -0.551 RESID 30 (K): N 116.344 116.344 118.823 -2.479 RESID 30 (K): HA 3.888 3.888 4.210 -0.322 RESID 30 (K): CA 57.500 57.500 57.316 0.184 RESID 30 (K): CB 29.609 29.609 30.679 -1.070 RESID 30 (K): H 8.261 8.261 8.408 -0.147 RESID 31 (W): N 117.766 117.766 114.874 2.892 RESID 31 (W): HA 5.477 5.477 5.022 0.455 RESID 31 (W): C 174.754 174.754 174.409 0.345 RESID 31 (W): CA 55.756 55.756 54.220 1.536 RESID 31 (W): CB 30.976 30.976 29.802 1.174 RESID 31 (W): H 8.483 8.483 7.731 0.752 RESID 32 (C): N 118.984 118.984 123.055 -4.071 RESID 32 (C): HA 4.747 4.747 4.310 0.437 RESID 32 (C): C 171.472 171.472 174.751 -3.279 RESID 32 (C): CA 54.733 54.733 59.177 -4.444 RESID 32 (C): CB 39.524 39.524 24.549 14.975 RESID 32 (C): H 8.474 8.474 8.415 0.059 RESID 33 (K): N 124.672 124.672 123.842 0.830 RESID 33 (K): HA 4.717 4.717 4.112 0.605 RESID 33 (K): C 172.236 172.236 175.471 -3.235 RESID 33 (K): CA 54.730 54.730 54.139 0.591 RESID 33 (K): CB 35.429 35.429 33.864 1.565 RESID 33 (K): H 9.027 9.027 8.346 0.681 RESID 34 (Y): N 120.102 120.102 122.562 -2.460 RESID 34 (Y): HA 4.878 4.878 4.603 0.275 RESID 34 (Y): C 174.034 174.034 176.765 -2.731 RESID 34 (Y): CA 59.262 59.262 58.991 0.271 RESID 34 (Y): CB 38.633 38.633 38.124 0.509 RESID 34 (Y): H 8.092 8.092 8.710 -0.618 RESID 35 (E): N 124.362 124.362 125.374 -1.012 RESID 35 (E): HA 4.462 4.462 4.607 -0.145 RESID 35 (E): C 172.127 172.127 174.939 -2.812 RESID 35 (E): CA 56.267 56.267 56.051 0.216 RESID 35 (E): CB 30.852 30.852 30.139 0.713 RESID 35 (E): H 8.754 8.754 8.663 0.091 N HA C CA CB H RESID 3 (C): -1.521 0.299 -1.697 -2.609 15.161 0.041 RESID 4 (L): -0.976 -0.266 -5.024 0.184 0.820 0.426 RESID 5 (G): -2.999 ----- -3.669 -1.003 ----- -0.317 RESID 6 (F): -3.474 -0.338 -2.389 1.478 0.458 0.148 RESID 7 (G): 0.540 ----- -2.450 0.128 ----- 1.099 RESID 8 (K): -0.518 -0.298 -2.165 0.440 -1.492 0.063 RESID 9 (S): -0.735 -0.305 -4.076 ----- 1.129 0.025 RESID 10 (C): -2.172 0.071 -5.483 -2.098 14.919 -0.268 RESID 11 (N): 0.662 -0.078 ----- -1.066 -0.285 0.520 RESID 12 (P): ----- -0.627 -4.079 -0.296 -0.349 ----- RESID 13 (S): -2.143 0.143 -3.119 -0.843 0.312 -0.667 RESID 14 (N): 2.970 -0.240 -1.983 1.124 -1.241 -0.119 RESID 15 (D): 2.560 -0.394 -0.660 0.997 0.603 0.664 RESID 16 (Q): 4.636 0.043 -0.485 -0.457 -0.974 -0.550 RESID 17 (C): 3.268 0.170 -0.902 -1.244 8.381 1.106 RESID 18 (C): -3.867 0.126 -3.154 -3.782 15.476 0.615 RESID 19 (K): 5.226 0.219 -0.759 -0.516 -0.952 0.342 RESID 20 (S): -0.230 0.055 -2.631 -0.419 -0.415 0.297 RESID 21 (S): 1.067 0.210 -2.851 -0.418 0.272 -0.436 RESID 22 (S): -5.166 -0.044 -2.535 -0.545 -0.416 -0.091 RESID 23 (L): -3.888 -0.022 -1.555 -0.335 0.927 -0.514 RESID 24 (A): -0.759 -0.175 -1.188 -0.581 1.568 1.153 RESID 25 (C): 1.743 -0.529 -3.612 -1.497 12.564 1.177 RESID 26 (S): -1.641 -0.191 ----- 0.801 -2.048 -0.601 RESID 27 (T): 0.788 -0.495 -2.266 1.387 -0.054 0.268 RESID 28 (K): -2.865 -0.127 -2.223 -0.488 0.933 -0.345 RESID 29 (H): -1.586 -0.313 ----- 0.070 -1.683 -0.551 RESID 30 (K): -2.479 -0.322 ----- 0.184 -1.070 -0.147 RESID 31 (W): 2.892 0.455 0.345 1.536 1.174 0.752 RESID 32 (C): -4.071 0.437 -3.279 -4.444 14.975 0.059 RESID 33 (K): 0.830 0.605 -3.235 0.591 1.565 0.681 RESID 34 (Y): -2.460 0.275 -2.731 0.271 0.509 -0.618 RESID 35 (E): -1.012 -0.145 -2.812 0.216 0.713 0.091 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 33 Average Difference: 0.550 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 36 Average Difference: 0.068 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 2.802 ppm Count: 30 Average Difference: 2.484 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 33 Average Difference: 0.404 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 6.048 ppm Count: 32 Average Difference: -2.569 +/- 5.563 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 33 Average Difference: -0.146 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 126.275 -2.365 RESID 2 (A): HA 4.464 4.464 4.804 -0.340 RESID 2 (A): C 174.673 174.673 176.461 -1.788 RESID 2 (A): CA 52.168 52.168 51.998 0.169 RESID 2 (A): CB 19.690 19.690 19.015 0.675 RESID 2 (A): H 8.561 8.561 8.416 0.145 RESID 3 (C): N 117.207 117.207 119.334 -2.127 RESID 3 (C): HA 4.965 4.965 4.719 0.246 RESID 3 (C): C 170.808 170.808 172.886 -2.078 RESID 3 (C): CA 54.754 54.754 56.969 -2.215 RESID 3 (C): CB 44.067 44.067 29.597 14.470 RESID 3 (C): H 8.335 8.335 8.258 0.077 RESID 4 (L): N 121.828 121.828 122.634 -0.806 RESID 4 (L): HA 4.345 4.345 4.610 -0.265 RESID 4 (L): C 172.234 172.234 177.092 -4.858 RESID 4 (L): CA 54.223 54.223 54.044 0.179 RESID 4 (L): CB 44.578 44.578 43.978 0.600 RESID 4 (L): H 8.815 8.815 8.377 0.438 RESID 5 (G): N 107.508 107.508 110.087 -2.579 RESID 5 (G): C 169.768 169.768 173.383 -3.615 RESID 5 (G): CA 43.052 43.052 43.800 -0.748 RESID 5 (G): H 7.999 7.999 8.332 -0.333 RESID 6 (F): N 116.953 116.953 120.266 -3.313 RESID 6 (F): HA 3.619 3.619 4.031 -0.412 RESID 6 (F): C 174.967 174.967 176.720 -1.753 RESID 6 (F): CA 60.101 60.101 58.549 1.552 RESID 6 (F): CB 39.506 39.506 39.308 0.198 RESID 6 (F): H 8.392 8.392 8.433 -0.041 RESID 7 (G): N 115.074 115.074 115.134 -0.060 RESID 7 (G): C 171.017 171.017 173.844 -2.827 RESID 7 (G): CA 44.844 44.844 44.837 0.007 RESID 7 (G): H 8.645 8.645 7.410 1.235 RESID 8 (K): N 120.051 120.051 120.855 -0.804 RESID 8 (K): HA 4.313 4.313 4.650 -0.337 RESID 8 (K): C 173.878 173.878 175.909 -2.031 RESID 8 (K): CA 54.570 54.570 54.169 0.401 RESID 8 (K): CB 32.391 32.391 34.325 -1.934 RESID 8 (K): H 7.429 7.429 7.388 0.041 RESID 9 (S): N 117.004 117.004 116.132 0.872 RESID 9 (S): HA 4.315 4.315 4.712 -0.397 RESID 9 (S): C 170.486 170.486 174.585 -4.099 RESID 9 (S): CB 63.355 63.355 62.581 0.774 RESID 9 (S): H 8.542 8.542 8.459 0.083 RESID 10 (C): N 119.238 119.238 120.892 -1.654 RESID 10 (C): HA 4.833 4.833 4.711 0.122 RESID 10 (C): C 168.106 168.106 173.264 -5.158 RESID 10 (C): CA 53.907 53.907 56.181 -2.275 RESID 10 (C): CB 45.841 45.841 30.253 15.588 RESID 10 (C): H 8.188 8.188 8.227 -0.039 RESID 11 (N): N 119.594 119.594 118.992 0.602 RESID 11 (N): HA 5.124 5.124 5.196 -0.072 RESID 11 (N): CA 48.476 48.476 49.738 -1.262 RESID 11 (N): CB 40.000 40.000 40.997 -0.997 RESID 11 (N): H 9.129 9.129 8.617 0.512 RESID 12 (P): HA 3.848 3.848 4.440 -0.592 RESID 12 (P): C 174.197 174.197 178.476 -4.279 RESID 12 (P): CA 64.689 64.689 64.856 -0.167 RESID 12 (P): CB 31.883 31.883 32.196 -0.313 RESID 13 (S): N 110.351 110.351 113.107 -2.756 RESID 13 (S): HA 4.394 4.394 4.265 0.129 RESID 13 (S): C 170.980 170.980 174.153 -3.173 RESID 13 (S): CA 59.326 59.326 59.636 -0.310 RESID 13 (S): CB 63.380 63.380 62.990 0.390 RESID 13 (S): H 7.785 7.785 8.454 -0.669 RESID 14 (N): N 120.660 120.660 118.481 2.179 RESID 14 (N): HA 4.638 4.638 4.902 -0.264 RESID 14 (N): C 171.412 171.412 173.384 -1.972 RESID 14 (N): CA 52.806 52.806 51.679 1.127 RESID 14 (N): CB 37.810 37.810 39.584 -1.774 RESID 14 (N): H 7.613 7.613 7.807 -0.194 RESID 15 (D): N 124.062 124.062 121.589 2.473 RESID 15 (D): HA 4.110 4.110 4.512 -0.402 RESID 15 (D): C 174.918 174.918 175.705 -0.787 RESID 15 (D): CA 55.774 55.774 54.797 0.977 RESID 15 (D): CB 41.360 41.360 40.671 0.689 RESID 15 (D): H 8.695 8.695 7.997 0.698 RESID 16 (Q): N 127.008 127.008 122.910 4.098 RESID 16 (Q): HA 4.613 4.613 4.568 0.045 RESID 16 (Q): C 173.874 173.874 174.431 -0.557 RESID 16 (Q): CA 54.522 54.522 55.103 -0.581 RESID 16 (Q): CB 28.327 28.327 29.572 -1.245 RESID 16 (Q): H 8.041 8.041 8.645 -0.604 RESID 17 (C): N 122.234 122.234 119.025 3.209 RESID 17 (C): HA 4.983 4.983 4.808 0.175 RESID 17 (C): C 173.908 173.908 174.792 -0.884 RESID 17 (C): CA 56.486 56.486 57.724 -1.238 RESID 17 (C): CB 38.906 38.906 30.462 8.444 RESID 17 (C): H 9.314 9.314 8.154 1.160 RESID 18 (C): N 118.883 118.883 122.521 -3.638 RESID 18 (C): HA 4.608 4.608 4.528 0.080 RESID 18 (C): C 172.722 172.722 175.984 -3.262 RESID 18 (C): CA 55.521 55.521 59.138 -3.617 RESID 18 (C): CB 41.367 41.367 26.282 15.085 RESID 18 (C): H 9.192 9.192 8.593 0.599 RESID 19 (K): N 131.730 131.730 126.924 4.806 RESID 19 (K): HA 4.332 4.332 4.124 0.208 RESID 19 (K): C 177.997 177.997 178.863 -0.866 RESID 19 (K): CA 58.426 58.426 58.825 -0.399 RESID 19 (K): CB 31.319 31.319 32.238 -0.919 RESID 19 (K): H 8.890 8.890 8.587 0.303 RESID 20 (S): N 115.887 115.887 115.034 0.853 RESID 20 (S): HA 4.334 4.334 4.282 0.052 RESID 20 (S): C 172.946 172.946 175.719 -2.773 RESID 20 (S): CA 60.311 60.311 60.818 -0.507 RESID 20 (S): CB 62.327 62.327 62.558 -0.231 RESID 20 (S): H 8.856 8.856 8.480 0.376 RESID 21 (S): N 116.191 116.191 116.094 0.097 RESID 21 (S): HA 4.833 4.833 4.585 0.248 RESID 21 (S): C 170.505 170.505 173.287 -2.782 RESID 21 (S): CA 57.500 57.500 57.880 -0.380 RESID 21 (S): CB 63.852 63.852 63.455 0.397 RESID 21 (S): H 7.068 7.068 7.634 -0.566 RESID 22 (S): N 111.723 111.723 117.157 -5.434 RESID 22 (S): HA 4.099 4.099 4.118 -0.019 RESID 22 (S): C 170.369 170.369 172.841 -2.472 RESID 22 (S): CA 59.140 59.140 59.369 -0.229 RESID 22 (S): CB 61.339 61.339 61.990 -0.651 RESID 22 (S): H 8.113 8.113 8.078 0.035 RESID 23 (L): N 115.988 115.988 120.151 -4.163 RESID 23 (L): HA 4.898 4.898 4.929 -0.031 RESID 23 (L): C 173.712 173.712 175.209 -1.497 RESID 23 (L): CA 53.083 53.083 53.424 -0.341 RESID 23 (L): CB 46.062 46.062 45.536 0.526 RESID 23 (L): H 7.111 7.111 7.651 -0.540 RESID 24 (A): N 119.898 119.898 120.665 -0.767 RESID 24 (A): HA 4.466 4.466 4.661 -0.195 RESID 24 (A): C 173.491 173.491 174.732 -1.241 RESID 24 (A): CA 51.167 51.167 51.771 -0.604 RESID 24 (A): CB 23.237 23.237 21.737 1.500 RESID 24 (A): H 8.904 8.904 7.771 1.133 RESID 25 (C): N 122.945 122.945 121.076 1.869 RESID 25 (C): HA 4.452 4.452 5.075 -0.623 RESID 25 (C): C 171.574 171.574 174.995 -3.421 RESID 25 (C): CA 56.132 56.132 58.134 -2.002 RESID 25 (C): CB 39.179 39.179 26.775 12.404 RESID 25 (C): H 9.847 9.847 8.649 1.198 RESID 26 (S): N 122.285 122.285 122.922 -0.637 RESID 26 (S): HA 4.543 4.543 4.701 -0.158 RESID 26 (S): CA 57.773 57.773 57.249 0.524 RESID 26 (S): CB 63.789 63.789 65.949 -2.160 RESID 26 (S): H 7.791 7.791 8.419 -0.628 RESID 27 (T): N 122.390 122.390 121.113 1.277 RESID 27 (T): HA 3.778 3.778 4.275 -0.497 RESID 27 (T): C 172.781 172.781 175.111 -2.330 RESID 27 (T): CA 65.390 65.390 64.333 1.057 RESID 27 (T): CB 68.458 68.458 68.600 -0.142 RESID 27 (T): H 8.874 8.874 8.677 0.197 RESID 28 (K): N 118.883 118.883 120.744 -1.861 RESID 28 (K): HA 4.031 4.031 4.177 -0.146 RESID 28 (K): C 174.613 174.613 176.890 -2.277 RESID 28 (K): CA 57.799 57.799 58.575 -0.776 RESID 28 (K): CB 33.164 33.164 32.459 0.705 RESID 28 (K): H 7.609 7.609 7.994 -0.385 RESID 29 (H): N 113.398 113.398 114.952 -1.554 RESID 29 (H): HA 4.284 4.284 4.623 -0.339 RESID 29 (H): CA 55.586 55.586 55.415 0.171 RESID 29 (H): CB 29.062 29.062 30.580 -1.518 RESID 29 (H): H 7.450 7.450 7.996 -0.546 RESID 30 (K): N 116.344 116.344 119.003 -2.659 RESID 30 (K): HA 3.888 3.888 4.220 -0.332 RESID 30 (K): CA 57.500 57.500 57.338 0.162 RESID 30 (K): CB 29.609 29.609 30.679 -1.070 RESID 30 (K): H 8.261 8.261 8.426 -0.165 RESID 31 (W): N 117.766 117.766 114.856 2.910 RESID 31 (W): HA 5.477 5.477 5.022 0.455 RESID 31 (W): C 174.754 174.754 174.414 0.340 RESID 31 (W): CA 55.756 55.756 54.197 1.558 RESID 31 (W): CB 30.976 30.976 29.780 1.196 RESID 31 (W): H 8.483 8.483 7.723 0.760 RESID 32 (C): N 118.984 118.984 123.043 -4.059 RESID 32 (C): HA 4.747 4.747 4.308 0.439 RESID 32 (C): C 171.472 171.472 174.761 -3.289 RESID 32 (C): CA 54.733 54.733 59.202 -4.469 RESID 32 (C): CB 39.524 39.524 24.553 14.971 RESID 32 (C): H 8.474 8.474 8.430 0.044 RESID 33 (K): N 124.672 124.672 123.869 0.803 RESID 33 (K): HA 4.717 4.717 4.122 0.595 RESID 33 (K): C 172.236 172.236 175.472 -3.236 RESID 33 (K): CA 54.730 54.730 54.130 0.600 RESID 33 (K): CB 35.429 35.429 33.868 1.561 RESID 33 (K): H 9.027 9.027 8.413 0.614 RESID 34 (Y): N 120.102 120.102 123.002 -2.900 RESID 34 (Y): HA 4.878 4.878 4.600 0.278 RESID 34 (Y): C 174.034 174.034 176.726 -2.692 RESID 34 (Y): CA 59.262 59.262 59.107 0.155 RESID 34 (Y): CB 38.633 38.633 38.017 0.616 RESID 34 (Y): H 8.092 8.092 8.751 -0.659 RESID 35 (E): N 124.362 124.362 126.064 -1.702 RESID 35 (E): HA 4.462 4.462 4.557 -0.095 RESID 35 (E): C 172.127 172.127 175.381 -3.254 RESID 35 (E): CA 56.267 56.267 55.500 0.767 RESID 35 (E): CB 30.852 30.852 30.546 0.306 RESID 35 (E): H 8.754 8.754 8.676 0.078 N HA C CA CB H RESID 3 (C): -2.127 0.246 -2.078 -2.215 14.470 0.077 RESID 4 (L): -0.806 -0.265 -4.858 0.179 0.600 0.438 RESID 5 (G): -2.579 ----- -3.615 -0.748 ----- -0.333 RESID 6 (F): -3.313 -0.412 -1.753 1.552 0.198 -0.041 RESID 7 (G): -0.060 ----- -2.827 0.007 ----- 1.235 RESID 8 (K): -0.804 -0.337 -2.031 0.401 -1.934 0.041 RESID 9 (S): 0.872 -0.397 -4.099 ----- 0.774 0.083 RESID 10 (C): -1.654 0.122 -5.158 -2.275 15.588 -0.039 RESID 11 (N): 0.602 -0.072 ----- -1.262 -0.997 0.512 RESID 12 (P): ----- -0.592 -4.279 -0.167 -0.313 ----- RESID 13 (S): -2.756 0.129 -3.173 -0.310 0.390 -0.669 RESID 14 (N): 2.179 -0.264 -1.972 1.127 -1.774 -0.194 RESID 15 (D): 2.473 -0.402 -0.787 0.977 0.689 0.698 RESID 16 (Q): 4.098 0.045 -0.557 -0.581 -1.245 -0.604 RESID 17 (C): 3.209 0.175 -0.884 -1.238 8.444 1.160 RESID 18 (C): -3.638 0.080 -3.262 -3.617 15.085 0.599 RESID 19 (K): 4.806 0.208 -0.866 -0.399 -0.919 0.303 RESID 20 (S): 0.853 0.052 -2.773 -0.507 -0.231 0.376 RESID 21 (S): 0.097 0.248 -2.782 -0.380 0.397 -0.566 RESID 22 (S): -5.434 -0.019 -2.472 -0.229 -0.651 0.035 RESID 23 (L): -4.163 -0.031 -1.497 -0.341 0.526 -0.540 RESID 24 (A): -0.767 -0.195 -1.241 -0.604 1.500 1.133 RESID 25 (C): 1.869 -0.623 -3.421 -2.002 12.404 1.198 RESID 26 (S): -0.637 -0.158 ----- 0.524 -2.160 -0.628 RESID 27 (T): 1.277 -0.497 -2.330 1.057 -0.142 0.197 RESID 28 (K): -1.861 -0.146 -2.277 -0.776 0.705 -0.385 RESID 29 (H): -1.554 -0.339 ----- 0.171 -1.518 -0.546 RESID 30 (K): -2.659 -0.332 ----- 0.162 -1.070 -0.165 RESID 31 (W): 2.910 0.455 0.340 1.558 1.196 0.760 RESID 32 (C): -4.059 0.439 -3.289 -4.469 14.971 0.044 RESID 33 (K): 0.803 0.595 -3.236 0.600 1.561 0.614 RESID 34 (Y): -2.900 0.278 -2.692 0.155 0.616 -0.659 RESID 35 (E): -1.702 -0.095 -3.254 0.767 0.306 0.078 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 33 Average Difference: 0.600 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 36 Average Difference: 0.077 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 2.799 ppm Count: 30 Average Difference: 2.497 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 33 Average Difference: 0.385 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 6.015 ppm Count: 32 Average Difference: -2.442 +/- 5.585 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 33 Average Difference: -0.132 +/- 0.572 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 125.425 -1.515 RESID 2 (A): HA 4.464 4.464 4.928 -0.464 RESID 2 (A): C 174.673 174.673 176.539 -1.866 RESID 2 (A): CA 52.168 52.168 52.279 -0.111 RESID 2 (A): CB 19.690 19.690 19.059 0.631 RESID 2 (A): H 8.561 8.561 8.122 0.439 RESID 3 (C): N 117.207 117.207 118.543 -1.336 RESID 3 (C): HA 4.965 4.965 4.641 0.324 RESID 3 (C): C 170.808 170.808 172.496 -1.688 RESID 3 (C): CA 54.754 54.754 57.462 -2.708 RESID 3 (C): CB 44.067 44.067 28.800 15.267 RESID 3 (C): H 8.335 8.335 8.279 0.056 RESID 4 (L): N 121.828 121.828 122.933 -1.105 RESID 4 (L): HA 4.345 4.345 4.614 -0.269 RESID 4 (L): C 172.234 172.234 177.245 -5.011 RESID 4 (L): CA 54.223 54.223 54.058 0.165 RESID 4 (L): CB 44.578 44.578 43.637 0.941 RESID 4 (L): H 8.815 8.815 8.414 0.401 RESID 5 (G): N 107.508 107.508 110.483 -2.975 RESID 5 (G): C 169.768 169.768 173.436 -3.668 RESID 5 (G): CA 43.052 43.052 44.014 -0.962 RESID 5 (G): H 7.999 7.999 8.311 -0.312 RESID 6 (F): N 116.953 116.953 120.486 -3.533 RESID 6 (F): HA 3.619 3.619 3.951 -0.332 RESID 6 (F): C 174.967 174.967 177.362 -2.395 RESID 6 (F): CA 60.101 60.101 58.561 1.540 RESID 6 (F): CB 39.506 39.506 39.013 0.493 RESID 6 (F): H 8.392 8.392 8.244 0.148 RESID 7 (G): N 115.074 115.074 114.603 0.471 RESID 7 (G): C 171.017 171.017 173.476 -2.459 RESID 7 (G): CA 44.844 44.844 44.711 0.133 RESID 7 (G): H 8.645 8.645 7.570 1.075 RESID 8 (K): N 120.051 120.051 120.786 -0.735 RESID 8 (K): HA 4.313 4.313 4.654 -0.341 RESID 8 (K): C 173.878 173.878 175.870 -1.992 RESID 8 (K): CA 54.570 54.570 54.112 0.458 RESID 8 (K): CB 32.391 32.391 34.325 -1.934 RESID 8 (K): H 7.429 7.429 7.391 0.038 RESID 9 (S): N 117.004 117.004 116.046 0.958 RESID 9 (S): HA 4.315 4.315 4.708 -0.393 RESID 9 (S): C 170.486 170.486 174.588 -4.102 RESID 9 (S): CB 63.355 63.355 62.432 0.923 RESID 9 (S): H 8.542 8.542 8.456 0.086 RESID 10 (C): N 119.238 119.238 121.164 -1.926 RESID 10 (C): HA 4.833 4.833 4.728 0.105 RESID 10 (C): C 168.106 168.106 173.744 -5.638 RESID 10 (C): CA 53.907 53.907 56.134 -2.227 RESID 10 (C): CB 45.841 45.841 30.413 15.428 RESID 10 (C): H 8.188 8.188 8.401 -0.213 RESID 11 (N): N 119.594 119.594 119.012 0.582 RESID 11 (N): HA 5.124 5.124 5.206 -0.082 RESID 11 (N): CA 48.476 48.476 49.518 -1.042 RESID 11 (N): CB 40.000 40.000 40.249 -0.249 RESID 11 (N): H 9.129 9.129 8.625 0.504 RESID 12 (P): HA 3.848 3.848 4.429 -0.581 RESID 12 (P): C 174.197 174.197 178.050 -3.853 RESID 12 (P): CA 64.689 64.689 64.681 0.008 RESID 12 (P): CB 31.883 31.883 32.125 -0.242 RESID 13 (S): N 110.351 110.351 112.548 -2.197 RESID 13 (S): HA 4.394 4.394 4.260 0.134 RESID 13 (S): C 170.980 170.980 174.148 -3.168 RESID 13 (S): CA 59.326 59.326 60.218 -0.892 RESID 13 (S): CB 63.380 63.380 62.944 0.436 RESID 13 (S): H 7.785 7.785 8.430 -0.645 RESID 14 (N): N 120.660 120.660 118.809 1.851 RESID 14 (N): HA 4.638 4.638 4.864 -0.226 RESID 14 (N): C 171.412 171.412 173.426 -2.014 RESID 14 (N): CA 52.806 52.806 52.111 0.695 RESID 14 (N): CB 37.810 37.810 39.381 -1.571 RESID 14 (N): H 7.613 7.613 7.637 -0.024 RESID 15 (D): N 124.062 124.062 122.399 1.663 RESID 15 (D): HA 4.110 4.110 4.553 -0.443 RESID 15 (D): C 174.918 174.918 175.786 -0.868 RESID 15 (D): CA 55.774 55.774 55.201 0.573 RESID 15 (D): CB 41.360 41.360 41.108 0.252 RESID 15 (D): H 8.695 8.695 8.202 0.493 RESID 16 (Q): N 127.008 127.008 125.090 1.918 RESID 16 (Q): HA 4.613 4.613 4.486 0.127 RESID 16 (Q): C 173.874 173.874 174.328 -0.454 RESID 16 (Q): CA 54.522 54.522 54.999 -0.477 RESID 16 (Q): CB 28.327 28.327 29.485 -1.159 RESID 16 (Q): H 8.041 8.041 8.578 -0.537 RESID 17 (C): N 122.234 122.234 118.662 3.572 RESID 17 (C): HA 4.983 4.983 4.812 0.171 RESID 17 (C): C 173.908 173.908 174.822 -0.914 RESID 17 (C): CA 56.486 56.486 57.740 -1.254 RESID 17 (C): CB 38.906 38.906 30.804 8.102 RESID 17 (C): H 9.314 9.314 8.016 1.298 RESID 18 (C): N 118.883 118.883 122.601 -3.718 RESID 18 (C): HA 4.608 4.608 4.541 0.067 RESID 18 (C): C 172.722 172.722 175.988 -3.266 RESID 18 (C): CA 55.521 55.521 59.000 -3.479 RESID 18 (C): CB 41.367 41.367 26.107 15.260 RESID 18 (C): H 9.192 9.192 8.565 0.627 RESID 19 (K): N 131.730 131.730 126.892 4.838 RESID 19 (K): HA 4.332 4.332 4.081 0.251 RESID 19 (K): C 177.997 177.997 178.874 -0.877 RESID 19 (K): CA 58.426 58.426 58.756 -0.330 RESID 19 (K): CB 31.319 31.319 32.120 -0.801 RESID 19 (K): H 8.890 8.890 8.525 0.365 RESID 20 (S): N 115.887 115.887 114.247 1.640 RESID 20 (S): HA 4.334 4.334 4.260 0.074 RESID 20 (S): C 172.946 172.946 175.776 -2.830 RESID 20 (S): CA 60.311 60.311 60.764 -0.453 RESID 20 (S): CB 62.327 62.327 62.528 -0.201 RESID 20 (S): H 8.856 8.856 8.298 0.558 RESID 21 (S): N 116.191 116.191 115.900 0.291 RESID 21 (S): HA 4.833 4.833 4.556 0.277 RESID 21 (S): C 170.505 170.505 173.389 -2.884 RESID 21 (S): CA 57.500 57.500 57.395 0.105 RESID 21 (S): CB 63.852 63.852 63.556 0.296 RESID 21 (S): H 7.068 7.068 7.500 -0.432 RESID 22 (S): N 111.723 111.723 117.107 -5.384 RESID 22 (S): HA 4.099 4.099 4.155 -0.056 RESID 22 (S): C 170.369 170.369 172.925 -2.556 RESID 22 (S): CA 59.140 59.140 59.609 -0.469 RESID 22 (S): CB 61.339 61.339 61.765 -0.426 RESID 22 (S): H 8.113 8.113 8.252 -0.139 RESID 23 (L): N 115.988 115.988 120.396 -4.408 RESID 23 (L): HA 4.898 4.898 4.917 -0.019 RESID 23 (L): C 173.712 173.712 175.348 -1.636 RESID 23 (L): CA 53.083 53.083 53.387 -0.304 RESID 23 (L): CB 46.062 46.062 45.473 0.589 RESID 23 (L): H 7.111 7.111 7.534 -0.423 RESID 24 (A): N 119.898 119.898 119.949 -0.051 RESID 24 (A): HA 4.466 4.466 4.718 -0.252 RESID 24 (A): C 173.491 173.491 174.721 -1.230 RESID 24 (A): CA 51.167 51.167 51.481 -0.314 RESID 24 (A): CB 23.237 23.237 21.846 1.391 RESID 24 (A): H 8.904 8.904 7.856 1.048 RESID 25 (C): N 122.945 122.945 121.152 1.793 RESID 25 (C): HA 4.452 4.452 5.044 -0.592 RESID 25 (C): C 171.574 171.574 174.960 -3.386 RESID 25 (C): CA 56.132 56.132 58.379 -2.247 RESID 25 (C): CB 39.179 39.179 26.481 12.698 RESID 25 (C): H 9.847 9.847 8.505 1.342 RESID 26 (S): N 122.285 122.285 123.118 -0.833 RESID 26 (S): HA 4.543 4.543 4.709 -0.166 RESID 26 (S): CA 57.773 57.773 57.145 0.628 RESID 26 (S): CB 63.789 63.789 65.942 -2.153 RESID 26 (S): H 7.791 7.791 8.397 -0.606 RESID 27 (T): N 122.390 122.390 120.780 1.610 RESID 27 (T): HA 3.778 3.778 4.293 -0.515 RESID 27 (T): C 172.781 172.781 175.222 -2.441 RESID 27 (T): CA 65.390 65.390 63.615 1.775 RESID 27 (T): CB 68.458 68.458 68.727 -0.269 RESID 27 (T): H 8.874 8.874 8.683 0.191 RESID 28 (K): N 118.883 118.883 120.426 -1.543 RESID 28 (K): HA 4.031 4.031 4.227 -0.196 RESID 28 (K): C 174.613 174.613 176.970 -2.357 RESID 28 (K): CA 57.799 57.799 58.488 -0.689 RESID 28 (K): CB 33.164 33.164 32.463 0.701 RESID 28 (K): H 7.609 7.609 8.135 -0.526 RESID 29 (H): N 113.398 113.398 115.066 -1.668 RESID 29 (H): HA 4.284 4.284 4.638 -0.354 RESID 29 (H): CA 55.586 55.586 55.505 0.081 RESID 29 (H): CB 29.062 29.062 30.765 -1.703 RESID 29 (H): H 7.450 7.450 8.082 -0.632 RESID 30 (K): N 116.344 116.344 119.087 -2.743 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.356 0.144 RESID 30 (K): CB 29.609 29.609 30.638 -1.029 RESID 30 (K): H 8.261 8.261 8.435 -0.174 RESID 31 (W): N 117.766 117.766 114.924 2.842 RESID 31 (W): HA 5.477 5.477 5.019 0.458 RESID 31 (W): C 174.754 174.754 174.398 0.356 RESID 31 (W): CA 55.756 55.756 54.230 1.526 RESID 31 (W): CB 30.976 30.976 29.851 1.125 RESID 31 (W): H 8.483 8.483 7.761 0.722 RESID 32 (C): N 118.984 118.984 122.919 -3.935 RESID 32 (C): HA 4.747 4.747 4.332 0.415 RESID 32 (C): C 171.472 171.472 174.736 -3.264 RESID 32 (C): CA 54.733 54.733 59.179 -4.446 RESID 32 (C): CB 39.524 39.524 24.598 14.926 RESID 32 (C): H 8.474 8.474 8.420 0.054 RESID 33 (K): N 124.672 124.672 123.880 0.792 RESID 33 (K): HA 4.717 4.717 4.158 0.559 RESID 33 (K): C 172.236 172.236 175.473 -3.237 RESID 33 (K): CA 54.730 54.730 54.122 0.608 RESID 33 (K): CB 35.429 35.429 33.893 1.536 RESID 33 (K): H 9.027 9.027 8.367 0.660 RESID 34 (Y): N 120.102 120.102 122.962 -2.860 RESID 34 (Y): HA 4.878 4.878 4.607 0.271 RESID 34 (Y): C 174.034 174.034 176.702 -2.668 RESID 34 (Y): CA 59.262 59.262 59.142 0.120 RESID 34 (Y): CB 38.633 38.633 38.049 0.584 RESID 34 (Y): H 8.092 8.092 8.729 -0.637 RESID 35 (E): N 124.362 124.362 126.051 -1.689 RESID 35 (E): HA 4.462 4.462 4.633 -0.171 RESID 35 (E): C 172.127 172.127 175.042 -2.915 RESID 35 (E): CA 56.267 56.267 55.795 0.472 RESID 35 (E): CB 30.852 30.852 30.570 0.281 RESID 35 (E): H 8.754 8.754 8.547 0.207 N HA C CA CB H RESID 3 (C): -1.336 0.324 -1.688 -2.708 15.267 0.056 RESID 4 (L): -1.105 -0.269 -5.011 0.165 0.941 0.401 RESID 5 (G): -2.975 ----- -3.668 -0.962 ----- -0.312 RESID 6 (F): -3.533 -0.332 -2.395 1.540 0.493 0.148 RESID 7 (G): 0.471 ----- -2.459 0.133 ----- 1.075 RESID 8 (K): -0.735 -0.341 -1.992 0.458 -1.934 0.038 RESID 9 (S): 0.958 -0.393 -4.102 ----- 0.923 0.086 RESID 10 (C): -1.926 0.105 -5.638 -2.227 15.428 -0.213 RESID 11 (N): 0.582 -0.082 ----- -1.042 -0.249 0.504 RESID 12 (P): ----- -0.581 -3.853 0.008 -0.242 ----- RESID 13 (S): -2.197 0.134 -3.168 -0.892 0.436 -0.645 RESID 14 (N): 1.851 -0.226 -2.014 0.695 -1.571 -0.024 RESID 15 (D): 1.663 -0.443 -0.868 0.573 0.252 0.493 RESID 16 (Q): 1.918 0.127 -0.454 -0.477 -1.159 -0.537 RESID 17 (C): 3.572 0.171 -0.914 -1.254 8.102 1.298 RESID 18 (C): -3.718 0.067 -3.266 -3.479 15.260 0.627 RESID 19 (K): 4.838 0.251 -0.877 -0.330 -0.801 0.365 RESID 20 (S): 1.640 0.074 -2.830 -0.453 -0.201 0.558 RESID 21 (S): 0.291 0.277 -2.884 0.105 0.296 -0.432 RESID 22 (S): -5.384 -0.056 -2.556 -0.469 -0.426 -0.139 RESID 23 (L): -4.408 -0.019 -1.636 -0.304 0.589 -0.423 RESID 24 (A): -0.051 -0.252 -1.230 -0.314 1.391 1.048 RESID 25 (C): 1.793 -0.592 -3.386 -2.247 12.698 1.342 RESID 26 (S): -0.833 -0.166 ----- 0.628 -2.153 -0.606 RESID 27 (T): 1.610 -0.515 -2.441 1.775 -0.269 0.191 RESID 28 (K): -1.543 -0.196 -2.357 -0.689 0.701 -0.526 RESID 29 (H): -1.668 -0.354 ----- 0.081 -1.703 -0.632 RESID 30 (K): -2.743 -0.330 ----- 0.144 -1.029 -0.174 RESID 31 (W): 2.842 0.458 0.356 1.526 1.125 0.722 RESID 32 (C): -3.935 0.415 -3.264 -4.446 14.926 0.054 RESID 33 (K): 0.792 0.559 -3.237 0.608 1.536 0.660 RESID 34 (Y): -2.860 0.271 -2.668 0.120 0.584 -0.637 RESID 35 (E): -1.689 -0.171 -2.915 0.472 0.281 0.207 DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 33 Average Difference: 0.586 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 36 Average Difference: 0.076 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 2.819 ppm Count: 30 Average Difference: 2.509 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 33 Average Difference: 0.405 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 6.073 ppm Count: 32 Average Difference: -2.504 +/- 5.622 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 33 Average Difference: -0.152 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.193 0.717 RESID 2 (A): HA 4.464 4.464 4.688 -0.224 RESID 2 (A): C 174.673 174.673 176.007 -1.334 RESID 2 (A): CA 52.168 52.168 52.217 -0.049 RESID 2 (A): CB 19.690 19.690 18.710 0.980 RESID 2 (A): H 8.561 8.561 8.139 0.422 RESID 3 (C): N 117.207 117.207 118.887 -1.680 RESID 3 (C): HA 4.965 4.965 4.663 0.302 RESID 3 (C): C 170.808 170.808 172.690 -1.882 RESID 3 (C): CA 54.754 54.754 57.191 -2.437 RESID 3 (C): CB 44.067 44.067 29.318 14.749 RESID 3 (C): H 8.335 8.335 8.143 0.192 RESID 4 (L): N 121.828 121.828 122.646 -0.818 RESID 4 (L): HA 4.345 4.345 4.625 -0.280 RESID 4 (L): C 172.234 172.234 177.084 -4.850 RESID 4 (L): CA 54.223 54.223 54.054 0.169 RESID 4 (L): CB 44.578 44.578 44.157 0.421 RESID 4 (L): H 8.815 8.815 8.372 0.443 RESID 5 (G): N 107.508 107.508 110.059 -2.551 RESID 5 (G): C 169.768 169.768 173.359 -3.591 RESID 5 (G): CA 43.052 43.052 43.770 -0.719 RESID 5 (G): H 7.999 7.999 8.324 -0.325 RESID 6 (F): N 116.953 116.953 120.640 -3.687 RESID 6 (F): HA 3.619 3.619 4.016 -0.397 RESID 6 (F): C 174.967 174.967 176.737 -1.770 RESID 6 (F): CA 60.101 60.101 58.765 1.336 RESID 6 (F): CB 39.506 39.506 39.086 0.420 RESID 6 (F): H 8.392 8.392 8.504 -0.112 RESID 7 (G): N 115.074 115.074 115.310 -0.236 RESID 7 (G): C 171.017 171.017 173.901 -2.884 RESID 7 (G): CA 44.844 44.844 44.778 0.066 RESID 7 (G): H 8.645 8.645 7.408 1.237 RESID 8 (K): N 120.051 120.051 120.703 -0.652 RESID 8 (K): HA 4.313 4.313 4.669 -0.356 RESID 8 (K): C 173.878 173.878 175.906 -2.028 RESID 8 (K): CA 54.570 54.570 54.184 0.386 RESID 8 (K): CB 32.391 32.391 34.524 -2.133 RESID 8 (K): H 7.429 7.429 7.402 0.027 RESID 9 (S): N 117.004 117.004 116.118 0.886 RESID 9 (S): HA 4.315 4.315 4.762 -0.447 RESID 9 (S): C 170.486 170.486 174.524 -4.038 RESID 9 (S): CB 63.355 63.355 62.694 0.661 RESID 9 (S): H 8.542 8.542 8.460 0.082 RESID 10 (C): N 119.238 119.238 121.405 -2.167 RESID 10 (C): HA 4.833 4.833 4.769 0.064 RESID 10 (C): C 168.106 168.106 173.787 -5.681 RESID 10 (C): CA 53.907 53.907 56.107 -2.200 RESID 10 (C): CB 45.841 45.841 30.023 15.818 RESID 10 (C): H 8.188 8.188 8.495 -0.307 RESID 11 (N): N 119.594 119.594 118.922 0.672 RESID 11 (N): HA 5.124 5.124 5.200 -0.076 RESID 11 (N): CA 48.476 48.476 49.565 -1.089 RESID 11 (N): CB 40.000 40.000 40.280 -0.280 RESID 11 (N): H 9.129 9.129 8.606 0.523 RESID 12 (P): HA 3.848 3.848 4.466 -0.618 RESID 12 (P): C 174.197 174.197 178.529 -4.332 RESID 12 (P): CA 64.689 64.689 64.824 -0.135 RESID 12 (P): CB 31.883 31.883 32.270 -0.387 RESID 13 (S): N 110.351 110.351 112.603 -2.252 RESID 13 (S): HA 4.394 4.394 4.233 0.161 RESID 13 (S): C 170.980 170.980 173.965 -2.985 RESID 13 (S): CA 59.326 59.326 59.845 -0.519 RESID 13 (S): CB 63.380 63.380 63.086 0.294 RESID 13 (S): H 7.785 7.785 8.412 -0.627 RESID 14 (N): N 120.660 120.660 117.930 2.730 RESID 14 (N): HA 4.638 4.638 4.914 -0.276 RESID 14 (N): C 171.412 171.412 173.491 -2.079 RESID 14 (N): CA 52.806 52.806 51.734 1.072 RESID 14 (N): CB 37.810 37.810 39.012 -1.202 RESID 14 (N): H 7.613 7.613 7.760 -0.147 RESID 15 (D): N 124.062 124.062 121.272 2.790 RESID 15 (D): HA 4.110 4.110 4.507 -0.397 RESID 15 (D): C 174.918 174.918 175.556 -0.638 RESID 15 (D): CA 55.774 55.774 54.691 1.083 RESID 15 (D): CB 41.360 41.360 40.702 0.658 RESID 15 (D): H 8.695 8.695 7.999 0.696 RESID 16 (Q): N 127.008 127.008 122.062 4.946 RESID 16 (Q): HA 4.613 4.613 4.581 0.032 RESID 16 (Q): C 173.874 173.874 173.943 -0.069 RESID 16 (Q): CA 54.522 54.522 54.717 -0.195 RESID 16 (Q): CB 28.327 28.327 28.741 -0.414 RESID 16 (Q): H 8.041 8.041 8.591 -0.550 RESID 17 (C): N 122.234 122.234 118.582 3.652 RESID 17 (C): HA 4.983 4.983 4.762 0.221 RESID 17 (C): C 173.908 173.908 174.812 -0.904 RESID 17 (C): CA 56.486 56.486 57.645 -1.159 RESID 17 (C): CB 38.906 38.906 30.539 8.367 RESID 17 (C): H 9.314 9.314 8.040 1.274 RESID 18 (C): N 118.883 118.883 122.557 -3.674 RESID 18 (C): HA 4.608 4.608 4.527 0.081 RESID 18 (C): C 172.722 172.722 175.984 -3.262 RESID 18 (C): CA 55.521 55.521 59.155 -3.634 RESID 18 (C): CB 41.367 41.367 26.233 15.134 RESID 18 (C): H 9.192 9.192 8.632 0.560 RESID 19 (K): N 131.730 131.730 126.925 4.805 RESID 19 (K): HA 4.332 4.332 4.119 0.213 RESID 19 (K): C 177.997 177.997 178.874 -0.877 RESID 19 (K): CA 58.426 58.426 58.888 -0.462 RESID 19 (K): CB 31.319 31.319 32.260 -0.941 RESID 19 (K): H 8.890 8.890 8.537 0.352 RESID 20 (S): N 115.887 115.887 113.417 2.470 RESID 20 (S): HA 4.334 4.334 4.227 0.107 RESID 20 (S): C 172.946 172.946 175.425 -2.479 RESID 20 (S): CA 60.311 60.311 60.570 -0.259 RESID 20 (S): CB 62.327 62.327 62.697 -0.370 RESID 20 (S): H 8.856 8.856 8.659 0.197 RESID 21 (S): N 116.191 116.191 116.195 -0.004 RESID 21 (S): HA 4.833 4.833 4.598 0.235 RESID 21 (S): C 170.505 170.505 173.762 -3.257 RESID 21 (S): CA 57.500 57.500 58.166 -0.666 RESID 21 (S): CB 63.852 63.852 63.355 0.497 RESID 21 (S): H 7.068 7.068 7.630 -0.562 RESID 22 (S): N 111.723 111.723 115.806 -4.083 RESID 22 (S): HA 4.099 4.099 4.076 0.023 RESID 22 (S): C 170.369 170.369 172.886 -2.517 RESID 22 (S): CA 59.140 59.140 59.562 -0.423 RESID 22 (S): CB 61.339 61.339 61.727 -0.388 RESID 22 (S): H 8.113 8.113 8.220 -0.107 RESID 23 (L): N 115.988 115.988 118.682 -2.694 RESID 23 (L): HA 4.898 4.898 4.960 -0.062 RESID 23 (L): C 173.712 173.712 175.634 -1.922 RESID 23 (L): CA 53.083 53.083 53.273 -0.190 RESID 23 (L): CB 46.062 46.062 45.896 0.166 RESID 23 (L): H 7.111 7.111 7.544 -0.433 RESID 24 (A): N 119.898 119.898 121.414 -1.516 RESID 24 (A): HA 4.466 4.466 4.586 -0.120 RESID 24 (A): C 173.491 173.491 174.724 -1.233 RESID 24 (A): CA 51.167 51.167 51.775 -0.608 RESID 24 (A): CB 23.237 23.237 21.727 1.510 RESID 24 (A): H 8.904 8.904 7.913 0.991 RESID 25 (C): N 122.945 122.945 121.284 1.661 RESID 25 (C): HA 4.452 4.452 4.954 -0.502 RESID 25 (C): C 171.574 171.574 175.172 -3.598 RESID 25 (C): CA 56.132 56.132 57.628 -1.496 RESID 25 (C): CB 39.179 39.179 26.566 12.613 RESID 25 (C): H 9.847 9.847 8.677 1.170 RESID 26 (S): N 122.285 122.285 124.037 -1.752 RESID 26 (S): HA 4.543 4.543 4.707 -0.164 RESID 26 (S): CA 57.773 57.773 56.914 0.859 RESID 26 (S): CB 63.789 63.789 65.583 -1.794 RESID 26 (S): H 7.791 7.791 8.415 -0.624 RESID 27 (T): N 122.390 122.390 121.566 0.824 RESID 27 (T): HA 3.778 3.778 4.218 -0.440 RESID 27 (T): C 172.781 172.781 175.038 -2.257 RESID 27 (T): CA 65.390 65.390 63.976 1.414 RESID 27 (T): CB 68.458 68.458 68.712 -0.254 RESID 27 (T): H 8.874 8.874 8.679 0.195 RESID 28 (K): N 118.883 118.883 121.252 -2.369 RESID 28 (K): HA 4.031 4.031 4.279 -0.248 RESID 28 (K): C 174.613 174.613 177.219 -2.606 RESID 28 (K): CA 57.799 57.799 57.971 -0.172 RESID 28 (K): CB 33.164 33.164 32.261 0.903 RESID 28 (K): H 7.609 7.609 8.163 -0.554 RESID 29 (H): N 113.398 113.398 115.363 -1.965 RESID 29 (H): HA 4.284 4.284 4.639 -0.355 RESID 29 (H): CA 55.586 55.586 55.635 -0.049 RESID 29 (H): CB 29.062 29.062 30.848 -1.786 RESID 29 (H): H 7.450 7.450 8.076 -0.626 RESID 30 (K): N 116.344 116.344 118.961 -2.617 RESID 30 (K): HA 3.888 3.888 4.219 -0.331 RESID 30 (K): CA 57.500 57.500 57.356 0.144 RESID 30 (K): CB 29.609 29.609 30.672 -1.063 RESID 30 (K): H 8.261 8.261 8.430 -0.169 RESID 31 (W): N 117.766 117.766 114.901 2.865 RESID 31 (W): HA 5.477 5.477 5.004 0.473 RESID 31 (W): C 174.754 174.754 174.350 0.404 RESID 31 (W): CA 55.756 55.756 54.282 1.474 RESID 31 (W): CB 30.976 30.976 29.770 1.206 RESID 31 (W): H 8.483 8.483 7.705 0.778 RESID 32 (C): N 118.984 118.984 123.133 -4.149 RESID 32 (C): HA 4.747 4.747 4.420 0.327 RESID 32 (C): C 171.472 171.472 174.742 -3.270 RESID 32 (C): CA 54.733 54.733 59.213 -4.480 RESID 32 (C): CB 39.524 39.524 24.585 14.939 RESID 32 (C): H 8.474 8.474 8.415 0.059 RESID 33 (K): N 124.672 124.672 123.912 0.760 RESID 33 (K): HA 4.717 4.717 4.116 0.601 RESID 33 (K): C 172.236 172.236 175.455 -3.219 RESID 33 (K): CA 54.730 54.730 54.086 0.644 RESID 33 (K): CB 35.429 35.429 33.970 1.459 RESID 33 (K): H 9.027 9.027 8.268 0.759 RESID 34 (Y): N 120.102 120.102 122.724 -2.622 RESID 34 (Y): HA 4.878 4.878 4.566 0.312 RESID 34 (Y): C 174.034 174.034 176.854 -2.820 RESID 34 (Y): CA 59.262 59.262 58.491 0.771 RESID 34 (Y): CB 38.633 38.633 37.862 0.771 RESID 34 (Y): H 8.092 8.092 8.689 -0.597 RESID 35 (E): N 124.362 124.362 126.435 -2.073 RESID 35 (E): HA 4.462 4.462 4.332 0.130 RESID 35 (E): C 172.127 172.127 175.370 -3.243 RESID 35 (E): CA 56.267 56.267 56.707 -0.440 RESID 35 (E): CB 30.852 30.852 29.857 0.995 RESID 35 (E): H 8.754 8.754 8.521 0.233 N HA C CA CB H RESID 3 (C): -1.680 0.302 -1.882 -2.437 14.749 0.192 RESID 4 (L): -0.818 -0.280 -4.850 0.169 0.421 0.443 RESID 5 (G): -2.551 ----- -3.591 -0.719 ----- -0.325 RESID 6 (F): -3.687 -0.397 -1.770 1.336 0.420 -0.112 RESID 7 (G): -0.236 ----- -2.884 0.066 ----- 1.237 RESID 8 (K): -0.652 -0.356 -2.028 0.386 -2.133 0.027 RESID 9 (S): 0.886 -0.447 -4.038 ----- 0.661 0.082 RESID 10 (C): -2.167 0.064 -5.681 -2.200 15.818 -0.307 RESID 11 (N): 0.672 -0.076 ----- -1.089 -0.280 0.523 RESID 12 (P): ----- -0.618 -4.332 -0.135 -0.387 ----- RESID 13 (S): -2.252 0.161 -2.985 -0.519 0.294 -0.627 RESID 14 (N): 2.730 -0.276 -2.079 1.072 -1.202 -0.147 RESID 15 (D): 2.790 -0.397 -0.638 1.083 0.658 0.696 RESID 16 (Q): 4.946 0.032 -0.069 -0.195 -0.414 -0.550 RESID 17 (C): 3.652 0.221 -0.904 -1.159 8.367 1.274 RESID 18 (C): -3.674 0.081 -3.262 -3.634 15.134 0.560 RESID 19 (K): 4.805 0.213 -0.877 -0.462 -0.941 0.352 RESID 20 (S): 2.470 0.107 -2.479 -0.259 -0.370 0.197 RESID 21 (S): -0.004 0.235 -3.257 -0.666 0.497 -0.562 RESID 22 (S): -4.083 0.023 -2.517 -0.423 -0.388 -0.107 RESID 23 (L): -2.694 -0.062 -1.922 -0.190 0.166 -0.433 RESID 24 (A): -1.516 -0.120 -1.233 -0.608 1.510 0.991 RESID 25 (C): 1.661 -0.502 -3.598 -1.496 12.613 1.170 RESID 26 (S): -1.752 -0.164 ----- 0.859 -1.794 -0.624 RESID 27 (T): 0.824 -0.440 -2.257 1.414 -0.254 0.195 RESID 28 (K): -2.369 -0.248 -2.606 -0.172 0.903 -0.554 RESID 29 (H): -1.965 -0.355 ----- -0.049 -1.786 -0.626 RESID 30 (K): -2.617 -0.331 ----- 0.144 -1.063 -0.169 RESID 31 (W): 2.865 0.473 0.404 1.474 1.206 0.778 RESID 32 (C): -4.149 0.327 -3.270 -4.480 14.939 0.059 RESID 33 (K): 0.760 0.601 -3.219 0.644 1.459 0.759 RESID 34 (Y): -2.622 0.312 -2.820 0.771 0.771 -0.597 RESID 35 (E): -2.073 0.130 -3.243 -0.440 0.995 0.233 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 33 Average Difference: 0.418 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 36 Average Difference: 0.071 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 2.848 ppm Count: 30 Average Difference: 2.507 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 33 Average Difference: 0.362 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 6.060 ppm Count: 32 Average Difference: -2.548 +/- 5.586 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 33 Average Difference: -0.135 +/- 0.580 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 126.325 -2.415 RESID 2 (A): HA 4.464 4.464 4.927 -0.463 RESID 2 (A): C 174.673 174.673 176.564 -1.891 RESID 2 (A): CA 52.168 52.168 52.271 -0.103 RESID 2 (A): CB 19.690 19.690 19.143 0.547 RESID 2 (A): H 8.561 8.561 8.230 0.331 RESID 3 (C): N 117.207 117.207 118.850 -1.643 RESID 3 (C): HA 4.965 4.965 4.657 0.308 RESID 3 (C): C 170.808 170.808 172.627 -1.819 RESID 3 (C): CA 54.754 54.754 57.349 -2.595 RESID 3 (C): CB 44.067 44.067 29.219 14.848 RESID 3 (C): H 8.335 8.335 8.219 0.116 RESID 4 (L): N 121.828 121.828 122.769 -0.941 RESID 4 (L): HA 4.345 4.345 4.625 -0.280 RESID 4 (L): C 172.234 172.234 177.118 -4.884 RESID 4 (L): CA 54.223 54.223 54.057 0.166 RESID 4 (L): CB 44.578 44.578 43.999 0.579 RESID 4 (L): H 8.815 8.815 8.389 0.426 RESID 5 (G): N 107.508 107.508 110.172 -2.664 RESID 5 (G): C 169.768 169.768 173.385 -3.617 RESID 5 (G): CA 43.052 43.052 43.831 -0.779 RESID 5 (G): H 7.999 7.999 8.331 -0.332 RESID 6 (F): N 116.953 116.953 120.230 -3.277 RESID 6 (F): HA 3.619 3.619 4.021 -0.402 RESID 6 (F): C 174.967 174.967 176.737 -1.770 RESID 6 (F): CA 60.101 60.101 58.518 1.583 RESID 6 (F): CB 39.506 39.506 39.327 0.179 RESID 6 (F): H 8.392 8.392 8.426 -0.034 RESID 7 (G): N 115.074 115.074 115.167 -0.093 RESID 7 (G): C 171.017 171.017 173.824 -2.807 RESID 7 (G): CA 44.844 44.844 44.843 0.001 RESID 7 (G): H 8.645 8.645 7.410 1.235 RESID 8 (K): N 120.051 120.051 120.470 -0.419 RESID 8 (K): HA 4.313 4.313 4.609 -0.296 RESID 8 (K): C 173.878 173.878 176.022 -2.144 RESID 8 (K): CA 54.570 54.570 54.190 0.380 RESID 8 (K): CB 32.391 32.391 34.123 -1.732 RESID 8 (K): H 7.429 7.429 7.381 0.048 RESID 9 (S): N 117.004 117.004 117.093 -0.089 RESID 9 (S): HA 4.315 4.315 4.682 -0.367 RESID 9 (S): C 170.486 170.486 174.272 -3.786 RESID 9 (S): CB 63.355 63.355 62.986 0.369 RESID 9 (S): H 8.542 8.542 8.508 0.034 RESID 10 (C): N 119.238 119.238 121.469 -2.231 RESID 10 (C): HA 4.833 4.833 4.764 0.069 RESID 10 (C): C 168.106 168.106 173.070 -4.964 RESID 10 (C): CA 53.907 53.907 55.845 -1.938 RESID 10 (C): CB 45.841 45.841 30.147 15.694 RESID 10 (C): H 8.188 8.188 8.382 -0.194 RESID 11 (N): N 119.594 119.594 119.004 0.590 RESID 11 (N): HA 5.124 5.124 5.186 -0.062 RESID 11 (N): CA 48.476 48.476 49.791 -1.315 RESID 11 (N): CB 40.000 40.000 41.165 -1.165 RESID 11 (N): H 9.129 9.129 8.626 0.503 RESID 12 (P): HA 3.848 3.848 4.469 -0.621 RESID 12 (P): C 174.197 174.197 178.151 -3.954 RESID 12 (P): CA 64.689 64.689 64.912 -0.223 RESID 12 (P): CB 31.883 31.883 32.170 -0.287 RESID 13 (S): N 110.351 110.351 112.602 -2.251 RESID 13 (S): HA 4.394 4.394 4.244 0.150 RESID 13 (S): C 170.980 170.980 174.117 -3.137 RESID 13 (S): CA 59.326 59.326 60.169 -0.843 RESID 13 (S): CB 63.380 63.380 63.064 0.316 RESID 13 (S): H 7.785 7.785 8.408 -0.623 RESID 14 (N): N 120.660 120.660 117.660 3.000 RESID 14 (N): HA 4.638 4.638 4.792 -0.154 RESID 14 (N): C 171.412 171.412 173.720 -2.308 RESID 14 (N): CA 52.806 52.806 52.139 0.667 RESID 14 (N): CB 37.810 37.810 39.005 -1.196 RESID 14 (N): H 7.613 7.613 7.896 -0.283 RESID 15 (D): N 124.062 124.062 121.633 2.429 RESID 15 (D): HA 4.110 4.110 4.502 -0.392 RESID 15 (D): C 174.918 174.918 175.620 -0.702 RESID 15 (D): CA 55.774 55.774 54.684 1.091 RESID 15 (D): CB 41.360 41.360 40.608 0.751 RESID 15 (D): H 8.695 8.695 8.014 0.681 RESID 16 (Q): N 127.008 127.008 121.837 5.171 RESID 16 (Q): HA 4.613 4.613 4.573 0.040 RESID 16 (Q): C 173.874 173.874 174.047 -0.173 RESID 16 (Q): CA 54.522 54.522 54.737 -0.215 RESID 16 (Q): CB 28.327 28.327 29.128 -0.801 RESID 16 (Q): H 8.041 8.041 8.622 -0.581 RESID 17 (C): N 122.234 122.234 118.571 3.663 RESID 17 (C): HA 4.983 4.983 4.766 0.217 RESID 17 (C): C 173.908 173.908 174.792 -0.884 RESID 17 (C): CA 56.486 56.486 57.636 -1.150 RESID 17 (C): CB 38.906 38.906 30.539 8.367 RESID 17 (C): H 9.314 9.314 8.021 1.293 RESID 18 (C): N 118.883 118.883 122.518 -3.635 RESID 18 (C): HA 4.608 4.608 4.533 0.075 RESID 18 (C): C 172.722 172.722 175.973 -3.251 RESID 18 (C): CA 55.521 55.521 59.146 -3.625 RESID 18 (C): CB 41.367 41.367 26.332 15.035 RESID 18 (C): H 9.192 9.192 8.607 0.585 RESID 19 (K): N 131.730 131.730 127.181 4.549 RESID 19 (K): HA 4.332 4.332 4.098 0.234 RESID 19 (K): C 177.997 177.997 179.094 -1.097 RESID 19 (K): CA 58.426 58.426 58.829 -0.403 RESID 19 (K): CB 31.319 31.319 32.244 -0.925 RESID 19 (K): H 8.890 8.890 8.621 0.269 RESID 20 (S): N 115.887 115.887 114.932 0.955 RESID 20 (S): HA 4.334 4.334 4.287 0.047 RESID 20 (S): C 172.946 172.946 175.391 -2.445 RESID 20 (S): CA 60.311 60.311 60.579 -0.268 RESID 20 (S): CB 62.327 62.327 62.736 -0.409 RESID 20 (S): H 8.856 8.856 8.672 0.184 RESID 21 (S): N 116.191 116.191 115.569 0.622 RESID 21 (S): HA 4.833 4.833 4.597 0.236 RESID 21 (S): C 170.505 170.505 172.927 -2.422 RESID 21 (S): CA 57.500 57.500 58.320 -0.820 RESID 21 (S): CB 63.852 63.852 63.670 0.182 RESID 21 (S): H 7.068 7.068 7.595 -0.527 RESID 22 (S): N 111.723 111.723 115.792 -4.069 RESID 22 (S): HA 4.099 4.099 4.123 -0.024 RESID 22 (S): C 170.369 170.369 172.978 -2.609 RESID 22 (S): CA 59.140 59.140 59.854 -0.714 RESID 22 (S): CB 61.339 61.339 61.340 -0.001 RESID 22 (S): H 8.113 8.113 8.235 -0.122 RESID 23 (L): N 115.988 115.988 119.466 -3.478 RESID 23 (L): HA 4.898 4.898 4.935 -0.037 RESID 23 (L): C 173.712 173.712 175.489 -1.777 RESID 23 (L): CA 53.083 53.083 53.313 -0.230 RESID 23 (L): CB 46.062 46.062 45.495 0.567 RESID 23 (L): H 7.111 7.111 7.618 -0.507 RESID 24 (A): N 119.898 119.898 120.988 -1.090 RESID 24 (A): HA 4.466 4.466 4.657 -0.191 RESID 24 (A): C 173.491 173.491 174.727 -1.236 RESID 24 (A): CA 51.167 51.167 51.756 -0.589 RESID 24 (A): CB 23.237 23.237 21.683 1.554 RESID 24 (A): H 8.904 8.904 7.800 1.104 RESID 25 (C): N 122.945 122.945 121.526 1.419 RESID 25 (C): HA 4.452 4.452 5.057 -0.605 RESID 25 (C): C 171.574 171.574 175.115 -3.541 RESID 25 (C): CA 56.132 56.132 57.758 -1.626 RESID 25 (C): CB 39.179 39.179 26.512 12.667 RESID 25 (C): H 9.847 9.847 8.639 1.208 RESID 26 (S): N 122.285 122.285 122.923 -0.638 RESID 26 (S): HA 4.543 4.543 4.779 -0.236 RESID 26 (S): CA 57.773 57.773 57.731 0.042 RESID 26 (S): CB 63.789 63.789 65.418 -1.629 RESID 26 (S): H 7.791 7.791 8.312 -0.521 RESID 27 (T): N 122.390 122.390 120.884 1.506 RESID 27 (T): HA 3.778 3.778 4.236 -0.458 RESID 27 (T): C 172.781 172.781 175.010 -2.229 RESID 27 (T): CA 65.390 65.390 64.397 0.993 RESID 27 (T): CB 68.458 68.458 68.823 -0.365 RESID 27 (T): H 8.874 8.874 8.673 0.201 RESID 28 (K): N 118.883 118.883 121.559 -2.676 RESID 28 (K): HA 4.031 4.031 4.135 -0.104 RESID 28 (K): C 174.613 174.613 176.731 -2.118 RESID 28 (K): CA 57.799 57.799 58.416 -0.617 RESID 28 (K): CB 33.164 33.164 32.219 0.945 RESID 28 (K): H 7.609 7.609 8.007 -0.398 RESID 29 (H): N 113.398 113.398 114.957 -1.559 RESID 29 (H): HA 4.284 4.284 4.599 -0.315 RESID 29 (H): CA 55.586 55.586 55.692 -0.106 RESID 29 (H): CB 29.062 29.062 30.729 -1.667 RESID 29 (H): H 7.450 7.450 8.021 -0.571 RESID 30 (K): N 116.344 116.344 118.994 -2.650 RESID 30 (K): HA 3.888 3.888 4.215 -0.327 RESID 30 (K): CA 57.500 57.500 57.334 0.166 RESID 30 (K): CB 29.609 29.609 30.651 -1.042 RESID 30 (K): H 8.261 8.261 8.421 -0.161 RESID 31 (W): N 117.766 117.766 114.958 2.808 RESID 31 (W): HA 5.477 5.477 4.934 0.543 RESID 31 (W): C 174.754 174.754 174.182 0.572 RESID 31 (W): CA 55.756 55.756 54.321 1.435 RESID 31 (W): CB 30.976 30.976 29.847 1.129 RESID 31 (W): H 8.483 8.483 7.746 0.737 RESID 32 (C): N 118.984 118.984 122.751 -3.767 RESID 32 (C): HA 4.747 4.747 4.365 0.382 RESID 32 (C): C 171.472 171.472 174.651 -3.179 RESID 32 (C): CA 54.733 54.733 59.057 -4.324 RESID 32 (C): CB 39.524 39.524 24.638 14.886 RESID 32 (C): H 8.474 8.474 8.388 0.086 RESID 33 (K): N 124.672 124.672 123.834 0.838 RESID 33 (K): HA 4.717 4.717 4.102 0.615 RESID 33 (K): C 172.236 172.236 175.443 -3.207 RESID 33 (K): CA 54.730 54.730 54.115 0.614 RESID 33 (K): CB 35.429 35.429 33.908 1.521 RESID 33 (K): H 9.027 9.027 8.334 0.693 RESID 34 (Y): N 120.102 120.102 122.327 -2.225 RESID 34 (Y): HA 4.878 4.878 4.622 0.256 RESID 34 (Y): C 174.034 174.034 176.781 -2.747 RESID 34 (Y): CA 59.262 59.262 58.804 0.458 RESID 34 (Y): CB 38.633 38.633 38.096 0.536 RESID 34 (Y): H 8.092 8.092 8.666 -0.574 RESID 35 (E): N 124.362 124.362 125.663 -1.301 RESID 35 (E): HA 4.462 4.462 4.471 -0.009 RESID 35 (E): C 172.127 172.127 175.116 -2.989 RESID 35 (E): CA 56.267 56.267 55.852 0.415 RESID 35 (E): CB 30.852 30.852 30.166 0.686 RESID 35 (E): H 8.754 8.754 8.454 0.300 N HA C CA CB H RESID 3 (C): -1.643 0.308 -1.819 -2.595 14.848 0.116 RESID 4 (L): -0.941 -0.280 -4.884 0.166 0.579 0.426 RESID 5 (G): -2.664 ----- -3.617 -0.779 ----- -0.332 RESID 6 (F): -3.277 -0.402 -1.770 1.583 0.179 -0.034 RESID 7 (G): -0.093 ----- -2.807 0.001 ----- 1.235 RESID 8 (K): -0.419 -0.296 -2.144 0.380 -1.732 0.048 RESID 9 (S): -0.089 -0.367 -3.786 ----- 0.369 0.034 RESID 10 (C): -2.231 0.069 -4.964 -1.938 15.694 -0.194 RESID 11 (N): 0.590 -0.062 ----- -1.315 -1.165 0.503 RESID 12 (P): ----- -0.621 -3.954 -0.223 -0.287 ----- RESID 13 (S): -2.251 0.150 -3.137 -0.843 0.316 -0.623 RESID 14 (N): 3.000 -0.154 -2.308 0.667 -1.196 -0.283 RESID 15 (D): 2.429 -0.392 -0.702 1.091 0.751 0.681 RESID 16 (Q): 5.171 0.040 -0.173 -0.215 -0.801 -0.581 RESID 17 (C): 3.663 0.217 -0.884 -1.150 8.367 1.293 RESID 18 (C): -3.635 0.075 -3.251 -3.625 15.035 0.585 RESID 19 (K): 4.549 0.234 -1.097 -0.403 -0.925 0.269 RESID 20 (S): 0.955 0.047 -2.445 -0.268 -0.409 0.184 RESID 21 (S): 0.622 0.236 -2.422 -0.820 0.182 -0.527 RESID 22 (S): -4.069 -0.024 -2.609 -0.714 -0.001 -0.122 RESID 23 (L): -3.478 -0.037 -1.777 -0.230 0.567 -0.507 RESID 24 (A): -1.090 -0.191 -1.236 -0.589 1.554 1.104 RESID 25 (C): 1.419 -0.605 -3.541 -1.626 12.667 1.208 RESID 26 (S): -0.638 -0.236 ----- 0.042 -1.629 -0.521 RESID 27 (T): 1.506 -0.458 -2.229 0.993 -0.365 0.201 RESID 28 (K): -2.676 -0.104 -2.118 -0.617 0.945 -0.398 RESID 29 (H): -1.559 -0.315 ----- -0.106 -1.667 -0.571 RESID 30 (K): -2.650 -0.327 ----- 0.166 -1.042 -0.161 RESID 31 (W): 2.808 0.543 0.572 1.435 1.129 0.737 RESID 32 (C): -3.767 0.382 -3.179 -4.324 14.886 0.086 RESID 33 (K): 0.838 0.615 -3.207 0.614 1.521 0.693 RESID 34 (Y): -2.225 0.256 -2.747 0.458 0.536 -0.574 RESID 35 (E): -1.301 -0.009 -2.989 0.415 0.686 0.300 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 33 Average Difference: 0.472 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 36 Average Difference: 0.070 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 2.737 ppm Count: 30 Average Difference: 2.437 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 33 Average Difference: 0.438 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 6.043 ppm Count: 32 Average Difference: -2.504 +/- 5.588 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 33 Average Difference: -0.140 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.815 0.095 RESID 2 (A): HA 4.464 4.464 4.723 -0.259 RESID 2 (A): C 174.673 174.673 176.116 -1.443 RESID 2 (A): CA 52.168 52.168 52.071 0.097 RESID 2 (A): CB 19.690 19.690 18.242 1.448 RESID 2 (A): H 8.561 8.561 8.191 0.370 RESID 3 (C): N 117.207 117.207 118.865 -1.658 RESID 3 (C): HA 4.965 4.965 4.685 0.280 RESID 3 (C): C 170.808 170.808 172.422 -1.614 RESID 3 (C): CA 54.754 54.754 57.537 -2.783 RESID 3 (C): CB 44.067 44.067 28.977 15.090 RESID 3 (C): H 8.335 8.335 8.283 0.052 RESID 4 (L): N 121.828 121.828 122.500 -0.672 RESID 4 (L): HA 4.345 4.345 4.609 -0.264 RESID 4 (L): C 172.234 172.234 177.280 -5.046 RESID 4 (L): CA 54.223 54.223 53.883 0.340 RESID 4 (L): CB 44.578 44.578 43.999 0.579 RESID 4 (L): H 8.815 8.815 8.296 0.519 RESID 5 (G): N 107.508 107.508 110.448 -2.940 RESID 5 (G): C 169.768 169.768 173.432 -3.664 RESID 5 (G): CA 43.052 43.052 44.050 -0.998 RESID 5 (G): H 7.999 7.999 8.316 -0.318 RESID 6 (F): N 116.953 116.953 120.573 -3.620 RESID 6 (F): HA 3.619 3.619 3.981 -0.362 RESID 6 (F): C 174.967 174.967 176.786 -1.819 RESID 6 (F): CA 60.101 60.101 58.909 1.192 RESID 6 (F): CB 39.506 39.506 39.076 0.430 RESID 6 (F): H 8.392 8.392 8.478 -0.086 RESID 7 (G): N 115.074 115.074 115.088 -0.014 RESID 7 (G): C 171.017 171.017 173.874 -2.857 RESID 7 (G): CA 44.844 44.844 44.821 0.023 RESID 7 (G): H 8.645 8.645 7.388 1.257 RESID 8 (K): N 120.051 120.051 120.599 -0.548 RESID 8 (K): HA 4.313 4.313 4.593 -0.280 RESID 8 (K): C 173.878 173.878 175.962 -2.084 RESID 8 (K): CA 54.570 54.570 54.228 0.342 RESID 8 (K): CB 32.391 32.391 34.113 -1.722 RESID 8 (K): H 7.429 7.429 7.355 0.074 RESID 9 (S): N 117.004 117.004 117.103 -0.099 RESID 9 (S): HA 4.315 4.315 4.610 -0.295 RESID 9 (S): C 170.486 170.486 174.395 -3.909 RESID 9 (S): CB 63.355 63.355 62.998 0.357 RESID 9 (S): H 8.542 8.542 8.504 0.038 RESID 10 (C): N 119.238 119.238 121.689 -2.451 RESID 10 (C): HA 4.833 4.833 4.728 0.105 RESID 10 (C): C 168.106 168.106 173.080 -4.974 RESID 10 (C): CA 53.907 53.907 55.836 -1.929 RESID 10 (C): CB 45.841 45.841 30.264 15.577 RESID 10 (C): H 8.188 8.188 8.273 -0.085 RESID 11 (N): N 119.594 119.594 119.056 0.538 RESID 11 (N): HA 5.124 5.124 5.194 -0.070 RESID 11 (N): CA 48.476 48.476 49.752 -1.276 RESID 11 (N): CB 40.000 40.000 41.095 -1.095 RESID 11 (N): H 9.129 9.129 8.624 0.505 RESID 12 (P): HA 3.848 3.848 4.432 -0.584 RESID 12 (P): C 174.197 174.197 178.207 -4.010 RESID 12 (P): CA 64.689 64.689 64.660 0.029 RESID 12 (P): CB 31.883 31.883 32.166 -0.283 RESID 13 (S): N 110.351 110.351 113.043 -2.692 RESID 13 (S): HA 4.394 4.394 4.263 0.131 RESID 13 (S): C 170.980 170.980 174.139 -3.159 RESID 13 (S): CA 59.326 59.326 59.941 -0.615 RESID 13 (S): CB 63.380 63.380 62.980 0.400 RESID 13 (S): H 7.785 7.785 8.454 -0.669 RESID 14 (N): N 120.660 120.660 118.920 1.740 RESID 14 (N): HA 4.638 4.638 4.863 -0.225 RESID 14 (N): C 171.412 171.412 173.292 -1.880 RESID 14 (N): CA 52.806 52.806 52.195 0.611 RESID 14 (N): CB 37.810 37.810 39.757 -1.947 RESID 14 (N): H 7.613 7.613 7.650 -0.037 RESID 15 (D): N 124.062 124.062 122.216 1.846 RESID 15 (D): HA 4.110 4.110 4.518 -0.408 RESID 15 (D): C 174.918 174.918 175.402 -0.484 RESID 15 (D): CA 55.774 55.774 55.164 0.610 RESID 15 (D): CB 41.360 41.360 41.238 0.122 RESID 15 (D): H 8.695 8.695 8.214 0.481 RESID 16 (Q): N 127.008 127.008 124.342 2.666 RESID 16 (Q): HA 4.613 4.613 4.502 0.111 RESID 16 (Q): C 173.874 173.874 174.294 -0.420 RESID 16 (Q): CA 54.522 54.522 54.815 -0.293 RESID 16 (Q): CB 28.327 28.327 29.462 -1.135 RESID 16 (Q): H 8.041 8.041 8.523 -0.482 RESID 17 (C): N 122.234 122.234 118.598 3.636 RESID 17 (C): HA 4.983 4.983 4.805 0.178 RESID 17 (C): C 173.908 173.908 174.803 -0.895 RESID 17 (C): CA 56.486 56.486 57.728 -1.242 RESID 17 (C): CB 38.906 38.906 30.838 8.068 RESID 17 (C): H 9.314 9.314 8.009 1.305 RESID 18 (C): N 118.883 118.883 122.613 -3.730 RESID 18 (C): HA 4.608 4.608 4.533 0.075 RESID 18 (C): C 172.722 172.722 176.022 -3.300 RESID 18 (C): CA 55.521 55.521 59.060 -3.539 RESID 18 (C): CB 41.367 41.367 26.075 15.292 RESID 18 (C): H 9.192 9.192 8.569 0.623 RESID 19 (K): N 131.730 131.730 126.933 4.797 RESID 19 (K): HA 4.332 4.332 4.084 0.248 RESID 19 (K): C 177.997 177.997 178.843 -0.846 RESID 19 (K): CA 58.426 58.426 58.827 -0.401 RESID 19 (K): CB 31.319 31.319 32.173 -0.854 RESID 19 (K): H 8.890 8.890 8.507 0.383 RESID 20 (S): N 115.887 115.887 114.717 1.170 RESID 20 (S): HA 4.334 4.334 4.273 0.061 RESID 20 (S): C 172.946 172.946 175.771 -2.825 RESID 20 (S): CA 60.311 60.311 60.787 -0.476 RESID 20 (S): CB 62.327 62.327 62.490 -0.163 RESID 20 (S): H 8.856 8.856 8.467 0.389 RESID 21 (S): N 116.191 116.191 116.091 0.100 RESID 21 (S): HA 4.833 4.833 4.608 0.225 RESID 21 (S): C 170.505 170.505 173.010 -2.505 RESID 21 (S): CA 57.500 57.500 57.888 -0.388 RESID 21 (S): CB 63.852 63.852 63.615 0.236 RESID 21 (S): H 7.068 7.068 7.509 -0.441 RESID 22 (S): N 111.723 111.723 117.211 -5.488 RESID 22 (S): HA 4.099 4.099 4.128 -0.029 RESID 22 (S): C 170.369 170.369 172.848 -2.479 RESID 22 (S): CA 59.140 59.140 59.446 -0.306 RESID 22 (S): CB 61.339 61.339 61.945 -0.606 RESID 22 (S): H 8.113 8.113 8.203 -0.090 RESID 23 (L): N 115.988 115.988 120.211 -4.223 RESID 23 (L): HA 4.898 4.898 4.922 -0.024 RESID 23 (L): C 173.712 173.712 175.400 -1.688 RESID 23 (L): CA 53.083 53.083 53.371 -0.288 RESID 23 (L): CB 46.062 46.062 45.369 0.693 RESID 23 (L): H 7.111 7.111 7.548 -0.437 RESID 24 (A): N 119.898 119.898 119.878 0.020 RESID 24 (A): HA 4.466 4.466 4.707 -0.241 RESID 24 (A): C 173.491 173.491 174.733 -1.242 RESID 24 (A): CA 51.167 51.167 51.514 -0.347 RESID 24 (A): CB 23.237 23.237 21.788 1.449 RESID 24 (A): H 8.904 8.904 7.845 1.059 RESID 25 (C): N 122.945 122.945 121.241 1.704 RESID 25 (C): HA 4.452 4.452 4.999 -0.547 RESID 25 (C): C 171.574 171.574 174.979 -3.405 RESID 25 (C): CA 56.132 56.132 58.276 -2.144 RESID 25 (C): CB 39.179 39.179 26.525 12.654 RESID 25 (C): H 9.847 9.847 8.437 1.410 RESID 26 (S): N 122.285 122.285 123.211 -0.926 RESID 26 (S): HA 4.543 4.543 4.741 -0.198 RESID 26 (S): CA 57.773 57.773 57.139 0.634 RESID 26 (S): CB 63.789 63.789 65.553 -1.764 RESID 26 (S): H 7.791 7.791 8.382 -0.591 RESID 27 (T): N 122.390 122.390 120.063 2.327 RESID 27 (T): HA 3.778 3.778 4.261 -0.483 RESID 27 (T): C 172.781 172.781 175.200 -2.419 RESID 27 (T): CA 65.390 65.390 64.345 1.045 RESID 27 (T): CB 68.458 68.458 68.773 -0.315 RESID 27 (T): H 8.874 8.874 8.698 0.176 RESID 28 (K): N 118.883 118.883 120.992 -2.109 RESID 28 (K): HA 4.031 4.031 4.151 -0.120 RESID 28 (K): C 174.613 174.613 176.908 -2.295 RESID 28 (K): CA 57.799 57.799 58.596 -0.797 RESID 28 (K): CB 33.164 33.164 32.541 0.623 RESID 28 (K): H 7.609 7.609 7.993 -0.384 RESID 29 (H): N 113.398 113.398 114.778 -1.380 RESID 29 (H): HA 4.284 4.284 4.633 -0.349 RESID 29 (H): CA 55.586 55.586 55.406 0.180 RESID 29 (H): CB 29.062 29.062 30.655 -1.593 RESID 29 (H): H 7.450 7.450 8.002 -0.552 RESID 30 (K): N 116.344 116.344 119.075 -2.731 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.352 0.148 RESID 30 (K): CB 29.609 29.609 30.643 -1.034 RESID 30 (K): H 8.261 8.261 8.434 -0.173 RESID 31 (W): N 117.766 117.766 114.901 2.865 RESID 31 (W): HA 5.477 5.477 5.018 0.459 RESID 31 (W): C 174.754 174.754 174.406 0.348 RESID 31 (W): CA 55.756 55.756 54.222 1.534 RESID 31 (W): CB 30.976 30.976 29.811 1.165 RESID 31 (W): H 8.483 8.483 7.752 0.731 RESID 32 (C): N 118.984 118.984 123.014 -4.030 RESID 32 (C): HA 4.747 4.747 4.316 0.431 RESID 32 (C): C 171.472 171.472 174.748 -3.276 RESID 32 (C): CA 54.733 54.733 59.194 -4.461 RESID 32 (C): CB 39.524 39.524 24.575 14.949 RESID 32 (C): H 8.474 8.474 8.415 0.059 RESID 33 (K): N 124.672 124.672 123.886 0.786 RESID 33 (K): HA 4.717 4.717 4.137 0.580 RESID 33 (K): C 172.236 172.236 175.488 -3.252 RESID 33 (K): CA 54.730 54.730 54.126 0.604 RESID 33 (K): CB 35.429 35.429 33.881 1.548 RESID 33 (K): H 9.027 9.027 8.312 0.715 RESID 34 (Y): N 120.102 120.102 123.316 -3.214 RESID 34 (Y): HA 4.878 4.878 4.568 0.310 RESID 34 (Y): C 174.034 174.034 176.786 -2.752 RESID 34 (Y): CA 59.262 59.262 58.924 0.338 RESID 34 (Y): CB 38.633 38.633 38.026 0.607 RESID 34 (Y): H 8.092 8.092 8.771 -0.679 RESID 35 (E): N 124.362 124.362 125.721 -1.359 RESID 35 (E): HA 4.462 4.462 4.439 0.023 RESID 35 (E): C 172.127 172.127 175.687 -3.560 RESID 35 (E): CA 56.267 56.267 55.892 0.375 RESID 35 (E): CB 30.852 30.852 30.120 0.732 RESID 35 (E): H 8.754 8.754 8.492 0.262 N HA C CA CB H RESID 3 (C): -1.658 0.280 -1.614 -2.783 15.090 0.052 RESID 4 (L): -0.672 -0.264 -5.046 0.340 0.579 0.519 RESID 5 (G): -2.940 ----- -3.664 -0.998 ----- -0.318 RESID 6 (F): -3.620 -0.362 -1.819 1.192 0.430 -0.086 RESID 7 (G): -0.014 ----- -2.857 0.023 ----- 1.257 RESID 8 (K): -0.548 -0.280 -2.084 0.342 -1.722 0.074 RESID 9 (S): -0.099 -0.295 -3.909 ----- 0.357 0.038 RESID 10 (C): -2.451 0.105 -4.974 -1.929 15.577 -0.085 RESID 11 (N): 0.538 -0.070 ----- -1.276 -1.095 0.505 RESID 12 (P): ----- -0.584 -4.010 0.029 -0.283 ----- RESID 13 (S): -2.692 0.131 -3.159 -0.615 0.400 -0.669 RESID 14 (N): 1.740 -0.225 -1.880 0.611 -1.947 -0.037 RESID 15 (D): 1.846 -0.408 -0.484 0.610 0.122 0.481 RESID 16 (Q): 2.666 0.111 -0.420 -0.293 -1.135 -0.482 RESID 17 (C): 3.636 0.178 -0.895 -1.242 8.068 1.305 RESID 18 (C): -3.730 0.075 -3.300 -3.539 15.292 0.623 RESID 19 (K): 4.797 0.248 -0.846 -0.401 -0.854 0.383 RESID 20 (S): 1.170 0.061 -2.825 -0.476 -0.163 0.389 RESID 21 (S): 0.100 0.225 -2.505 -0.388 0.236 -0.441 RESID 22 (S): -5.488 -0.029 -2.479 -0.306 -0.606 -0.090 RESID 23 (L): -4.223 -0.024 -1.688 -0.288 0.693 -0.437 RESID 24 (A): 0.020 -0.241 -1.242 -0.347 1.449 1.059 RESID 25 (C): 1.704 -0.547 -3.405 -2.144 12.654 1.410 RESID 26 (S): -0.926 -0.198 ----- 0.634 -1.764 -0.591 RESID 27 (T): 2.327 -0.483 -2.419 1.045 -0.315 0.176 RESID 28 (K): -2.109 -0.120 -2.295 -0.797 0.623 -0.384 RESID 29 (H): -1.380 -0.349 ----- 0.180 -1.593 -0.552 RESID 30 (K): -2.731 -0.330 ----- 0.148 -1.034 -0.173 RESID 31 (W): 2.865 0.459 0.348 1.534 1.165 0.731 RESID 32 (C): -4.030 0.431 -3.276 -4.461 14.949 0.059 RESID 33 (K): 0.786 0.580 -3.252 0.604 1.548 0.715 RESID 34 (Y): -3.214 0.310 -2.752 0.338 0.607 -0.679 RESID 35 (E): -1.359 0.023 -3.560 0.375 0.732 0.262 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 33 Average Difference: 0.594 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 36 Average Difference: 0.061 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 2.775 ppm Count: 30 Average Difference: 2.458 +/- 1.309 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 33 Average Difference: 0.430 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 6.074 ppm Count: 32 Average Difference: -2.485 +/- 5.632 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 33 Average Difference: -0.163 +/- 0.579 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 123.198 0.712 RESID 2 (A): HA 4.464 4.464 4.687 -0.223 RESID 2 (A): C 174.673 174.673 176.011 -1.338 RESID 2 (A): CA 52.168 52.168 52.205 -0.037 RESID 2 (A): CB 19.690 19.690 18.766 0.924 RESID 2 (A): H 8.561 8.561 8.132 0.429 RESID 3 (C): N 117.207 117.207 118.911 -1.704 RESID 3 (C): HA 4.965 4.965 4.662 0.303 RESID 3 (C): C 170.808 170.808 172.812 -2.004 RESID 3 (C): CA 54.754 54.754 57.140 -2.386 RESID 3 (C): CB 44.067 44.067 29.380 14.687 RESID 3 (C): H 8.335 8.335 8.154 0.181 RESID 4 (L): N 121.828 121.828 122.877 -1.049 RESID 4 (L): HA 4.345 4.345 4.607 -0.262 RESID 4 (L): C 172.234 172.234 177.213 -4.979 RESID 4 (L): CA 54.223 54.223 54.054 0.168 RESID 4 (L): CB 44.578 44.578 43.510 1.068 RESID 4 (L): H 8.815 8.815 8.425 0.390 RESID 5 (G): N 107.508 107.508 110.457 -2.949 RESID 5 (G): C 169.768 169.768 173.399 -3.631 RESID 5 (G): CA 43.052 43.052 43.968 -0.916 RESID 5 (G): H 7.999 7.999 8.302 -0.303 RESID 6 (F): N 116.953 116.953 120.055 -3.102 RESID 6 (F): HA 3.619 3.619 4.002 -0.383 RESID 6 (F): C 174.967 174.967 177.062 -2.095 RESID 6 (F): CA 60.101 60.101 58.595 1.506 RESID 6 (F): CB 39.506 39.506 39.337 0.168 RESID 6 (F): H 8.392 8.392 8.364 0.028 RESID 7 (G): N 115.074 115.074 115.424 -0.350 RESID 7 (G): C 171.017 171.017 173.675 -2.658 RESID 7 (G): CA 44.844 44.844 44.876 -0.032 RESID 7 (G): H 8.645 8.645 7.501 1.144 RESID 8 (K): N 120.051 120.051 120.531 -0.480 RESID 8 (K): HA 4.313 4.313 4.614 -0.301 RESID 8 (K): C 173.878 173.878 176.012 -2.134 RESID 8 (K): CA 54.570 54.570 54.125 0.445 RESID 8 (K): CB 32.391 32.391 34.149 -1.758 RESID 8 (K): H 7.429 7.429 7.365 0.064 RESID 9 (S): N 117.004 117.004 117.457 -0.453 RESID 9 (S): HA 4.315 4.315 4.659 -0.344 RESID 9 (S): C 170.486 170.486 174.299 -3.813 RESID 9 (S): CB 63.355 63.355 62.909 0.446 RESID 9 (S): H 8.542 8.542 8.521 0.021 RESID 10 (C): N 119.238 119.238 121.507 -2.269 RESID 10 (C): HA 4.833 4.833 4.778 0.055 RESID 10 (C): C 168.106 168.106 173.663 -5.557 RESID 10 (C): CA 53.907 53.907 55.996 -2.089 RESID 10 (C): CB 45.841 45.841 30.275 15.566 RESID 10 (C): H 8.188 8.188 8.567 -0.379 RESID 11 (N): N 119.594 119.594 119.032 0.562 RESID 11 (N): HA 5.124 5.124 5.202 -0.078 RESID 11 (N): CA 48.476 48.476 49.526 -1.050 RESID 11 (N): CB 40.000 40.000 40.191 -0.192 RESID 11 (N): H 9.129 9.129 8.618 0.511 RESID 12 (P): HA 3.848 3.848 4.470 -0.622 RESID 12 (P): C 174.197 174.197 178.414 -4.217 RESID 12 (P): CA 64.689 64.689 65.050 -0.361 RESID 12 (P): CB 31.883 31.883 32.245 -0.362 RESID 13 (S): N 110.351 110.351 112.390 -2.039 RESID 13 (S): HA 4.394 4.394 4.253 0.141 RESID 13 (S): C 170.980 170.980 174.037 -3.057 RESID 13 (S): CA 59.326 59.326 60.093 -0.767 RESID 13 (S): CB 63.380 63.380 63.110 0.270 RESID 13 (S): H 7.785 7.785 8.409 -0.624 RESID 14 (N): N 120.660 120.660 117.826 2.834 RESID 14 (N): HA 4.638 4.638 4.885 -0.247 RESID 14 (N): C 171.412 171.412 173.511 -2.099 RESID 14 (N): CA 52.806 52.806 51.694 1.112 RESID 14 (N): CB 37.810 37.810 38.874 -1.065 RESID 14 (N): H 7.613 7.613 7.799 -0.186 RESID 15 (D): N 124.062 124.062 121.046 3.016 RESID 15 (D): HA 4.110 4.110 4.508 -0.398 RESID 15 (D): C 174.918 174.918 175.657 -0.739 RESID 15 (D): CA 55.774 55.774 54.697 1.077 RESID 15 (D): CB 41.360 41.360 40.744 0.616 RESID 15 (D): H 8.695 8.695 7.982 0.713 RESID 16 (Q): N 127.008 127.008 122.032 4.976 RESID 16 (Q): HA 4.613 4.613 4.631 -0.018 RESID 16 (Q): C 173.874 173.874 174.115 -0.241 RESID 16 (Q): CA 54.522 54.522 54.840 -0.318 RESID 16 (Q): CB 28.327 28.327 28.902 -0.576 RESID 16 (Q): H 8.041 8.041 8.626 -0.585 RESID 17 (C): N 122.234 122.234 118.142 4.092 RESID 17 (C): HA 4.983 4.983 4.855 0.128 RESID 17 (C): C 173.908 173.908 174.654 -0.746 RESID 17 (C): CA 56.486 56.486 57.878 -1.392 RESID 17 (C): CB 38.906 38.906 31.086 7.820 RESID 17 (C): H 9.314 9.314 8.091 1.223 RESID 18 (C): N 118.883 118.883 122.382 -3.499 RESID 18 (C): HA 4.608 4.608 4.555 0.053 RESID 18 (C): C 172.722 172.722 176.142 -3.420 RESID 18 (C): CA 55.521 55.521 59.136 -3.615 RESID 18 (C): CB 41.367 41.367 26.164 15.203 RESID 18 (C): H 9.192 9.192 8.516 0.676 RESID 19 (K): N 131.730 131.730 127.200 4.530 RESID 19 (K): HA 4.332 4.332 4.076 0.256 RESID 19 (K): C 177.997 177.997 179.016 -1.019 RESID 19 (K): CA 58.426 58.426 58.832 -0.406 RESID 19 (K): CB 31.319 31.319 32.136 -0.817 RESID 19 (K): H 8.890 8.890 8.575 0.315 RESID 20 (S): N 115.887 115.887 115.234 0.653 RESID 20 (S): HA 4.334 4.334 4.264 0.070 RESID 20 (S): C 172.946 172.946 175.766 -2.820 RESID 20 (S): CA 60.311 60.311 60.703 -0.392 RESID 20 (S): CB 62.327 62.327 62.815 -0.488 RESID 20 (S): H 8.856 8.856 8.311 0.545 RESID 21 (S): N 116.191 116.191 115.438 0.753 RESID 21 (S): HA 4.833 4.833 4.540 0.293 RESID 21 (S): C 170.505 170.505 173.054 -2.549 RESID 21 (S): CA 57.500 57.500 57.765 -0.265 RESID 21 (S): CB 63.852 63.852 63.586 0.266 RESID 21 (S): H 7.068 7.068 7.488 -0.420 RESID 22 (S): N 111.723 111.723 116.456 -4.733 RESID 22 (S): HA 4.099 4.099 4.133 -0.034 RESID 22 (S): C 170.369 170.369 173.230 -2.861 RESID 22 (S): CA 59.140 59.140 59.434 -0.294 RESID 22 (S): CB 61.339 61.339 61.949 -0.610 RESID 22 (S): H 8.113 8.113 8.105 0.008 RESID 23 (L): N 115.988 115.988 119.161 -3.173 RESID 23 (L): HA 4.898 4.898 4.889 0.009 RESID 23 (L): C 173.712 173.712 175.613 -1.901 RESID 23 (L): CA 53.083 53.083 53.410 -0.327 RESID 23 (L): CB 46.062 46.062 45.299 0.763 RESID 23 (L): H 7.111 7.111 7.581 -0.470 RESID 24 (A): N 119.898 119.898 120.910 -1.012 RESID 24 (A): HA 4.466 4.466 4.648 -0.182 RESID 24 (A): C 173.491 173.491 174.731 -1.240 RESID 24 (A): CA 51.167 51.167 51.745 -0.578 RESID 24 (A): CB 23.237 23.237 21.614 1.623 RESID 24 (A): H 8.904 8.904 7.777 1.127 RESID 25 (C): N 122.945 122.945 121.388 1.557 RESID 25 (C): HA 4.452 4.452 4.992 -0.540 RESID 25 (C): C 171.574 171.574 174.957 -3.383 RESID 25 (C): CA 56.132 56.132 57.819 -1.687 RESID 25 (C): CB 39.179 39.179 26.654 12.525 RESID 25 (C): H 9.847 9.847 8.622 1.225 RESID 26 (S): N 122.285 122.285 123.220 -0.935 RESID 26 (S): HA 4.543 4.543 4.724 -0.181 RESID 26 (S): CA 57.773 57.773 57.375 0.398 RESID 26 (S): CB 63.789 63.789 65.436 -1.647 RESID 26 (S): H 7.791 7.791 8.395 -0.604 RESID 27 (T): N 122.390 122.390 120.000 2.390 RESID 27 (T): HA 3.778 3.778 4.229 -0.451 RESID 27 (T): C 172.781 172.781 175.151 -2.370 RESID 27 (T): CA 65.390 65.390 64.125 1.265 RESID 27 (T): CB 68.458 68.458 68.861 -0.402 RESID 27 (T): H 8.874 8.874 8.673 0.201 RESID 28 (K): N 118.883 118.883 120.472 -1.589 RESID 28 (K): HA 4.031 4.031 4.256 -0.225 RESID 28 (K): C 174.613 174.613 177.225 -2.612 RESID 28 (K): CA 57.799 57.799 58.538 -0.739 RESID 28 (K): CB 33.164 33.164 32.565 0.599 RESID 28 (K): H 7.609 7.609 8.105 -0.496 RESID 29 (H): N 113.398 113.398 115.209 -1.811 RESID 29 (H): HA 4.284 4.284 4.627 -0.343 RESID 29 (H): CA 55.586 55.586 55.458 0.128 RESID 29 (H): CB 29.062 29.062 30.638 -1.576 RESID 29 (H): H 7.450 7.450 8.055 -0.605 RESID 30 (K): N 116.344 116.344 118.939 -2.595 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.329 0.171 RESID 30 (K): CB 29.609 29.609 30.684 -1.075 RESID 30 (K): H 8.261 8.261 8.423 -0.162 RESID 31 (W): N 117.766 117.766 114.887 2.879 RESID 31 (W): HA 5.477 5.477 5.001 0.476 RESID 31 (W): C 174.754 174.754 174.337 0.417 RESID 31 (W): CA 55.756 55.756 54.286 1.470 RESID 31 (W): CB 30.976 30.976 29.770 1.206 RESID 31 (W): H 8.483 8.483 7.695 0.788 RESID 32 (C): N 118.984 118.984 123.083 -4.099 RESID 32 (C): HA 4.747 4.747 4.295 0.452 RESID 32 (C): C 171.472 171.472 174.681 -3.209 RESID 32 (C): CA 54.733 54.733 59.211 -4.478 RESID 32 (C): CB 39.524 39.524 24.587 14.937 RESID 32 (C): H 8.474 8.474 8.396 0.078 RESID 33 (K): N 124.672 124.672 123.917 0.755 RESID 33 (K): HA 4.717 4.717 4.155 0.562 RESID 33 (K): C 172.236 172.236 175.464 -3.228 RESID 33 (K): CA 54.730 54.730 54.014 0.716 RESID 33 (K): CB 35.429 35.429 34.014 1.415 RESID 33 (K): H 9.027 9.027 8.353 0.674 RESID 34 (Y): N 120.102 120.102 122.730 -2.628 RESID 34 (Y): HA 4.878 4.878 4.583 0.295 RESID 34 (Y): C 174.034 174.034 176.757 -2.723 RESID 34 (Y): CA 59.262 59.262 58.967 0.295 RESID 34 (Y): CB 38.633 38.633 38.073 0.560 RESID 34 (Y): H 8.092 8.092 8.743 -0.651 RESID 35 (E): N 124.362 124.362 126.054 -1.692 RESID 35 (E): HA 4.462 4.462 4.464 -0.002 RESID 35 (E): C 172.127 172.127 175.220 -3.093 RESID 35 (E): CA 56.267 56.267 56.036 0.231 RESID 35 (E): CB 30.852 30.852 30.279 0.574 RESID 35 (E): H 8.754 8.754 8.648 0.106 N HA C CA CB H RESID 3 (C): -1.704 0.303 -2.004 -2.386 14.687 0.181 RESID 4 (L): -1.049 -0.262 -4.979 0.168 1.068 0.390 RESID 5 (G): -2.949 ----- -3.631 -0.916 ----- -0.303 RESID 6 (F): -3.102 -0.383 -2.095 1.506 0.168 0.028 RESID 7 (G): -0.350 ----- -2.658 -0.032 ----- 1.144 RESID 8 (K): -0.480 -0.301 -2.134 0.445 -1.758 0.064 RESID 9 (S): -0.453 -0.344 -3.813 ----- 0.446 0.021 RESID 10 (C): -2.269 0.055 -5.557 -2.089 15.566 -0.379 RESID 11 (N): 0.562 -0.078 ----- -1.050 -0.192 0.511 RESID 12 (P): ----- -0.622 -4.217 -0.361 -0.362 ----- RESID 13 (S): -2.039 0.141 -3.057 -0.767 0.270 -0.624 RESID 14 (N): 2.834 -0.247 -2.099 1.112 -1.065 -0.186 RESID 15 (D): 3.016 -0.398 -0.739 1.077 0.616 0.713 RESID 16 (Q): 4.976 -0.018 -0.241 -0.318 -0.576 -0.585 RESID 17 (C): 4.092 0.128 -0.746 -1.392 7.820 1.223 RESID 18 (C): -3.499 0.053 -3.420 -3.615 15.203 0.676 RESID 19 (K): 4.530 0.256 -1.019 -0.406 -0.817 0.315 RESID 20 (S): 0.653 0.070 -2.820 -0.392 -0.488 0.545 RESID 21 (S): 0.753 0.293 -2.549 -0.265 0.266 -0.420 RESID 22 (S): -4.733 -0.034 -2.861 -0.294 -0.610 0.008 RESID 23 (L): -3.173 0.009 -1.901 -0.327 0.763 -0.470 RESID 24 (A): -1.012 -0.182 -1.240 -0.578 1.623 1.127 RESID 25 (C): 1.557 -0.540 -3.383 -1.687 12.525 1.225 RESID 26 (S): -0.935 -0.181 ----- 0.398 -1.647 -0.604 RESID 27 (T): 2.390 -0.451 -2.370 1.265 -0.402 0.201 RESID 28 (K): -1.589 -0.225 -2.612 -0.739 0.599 -0.496 RESID 29 (H): -1.811 -0.343 ----- 0.128 -1.576 -0.605 RESID 30 (K): -2.595 -0.330 ----- 0.171 -1.075 -0.162 RESID 31 (W): 2.879 0.476 0.417 1.470 1.206 0.788 RESID 32 (C): -4.099 0.452 -3.209 -4.478 14.937 0.078 RESID 33 (K): 0.755 0.562 -3.228 0.716 1.415 0.674 RESID 34 (Y): -2.628 0.295 -2.723 0.295 0.560 -0.651 RESID 35 (E): -1.692 -0.002 -3.093 0.231 0.574 0.106 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 33 Average Difference: 0.377 +/- 2.569 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 36 Average Difference: 0.066 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 2.829 ppm Count: 30 Average Difference: 2.511 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 33 Average Difference: 0.398 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 6.003 ppm Count: 32 Average Difference: -2.521 +/- 5.535 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 33 Average Difference: -0.150 +/- 0.581 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 124.671 -0.761 RESID 2 (A): HA 4.464 4.464 4.761 -0.297 RESID 2 (A): C 174.673 174.673 176.246 -1.573 RESID 2 (A): CA 52.168 52.168 52.210 -0.042 RESID 2 (A): CB 19.690 19.690 19.203 0.487 RESID 2 (A): H 8.561 8.561 8.199 0.362 RESID 3 (C): N 117.207 117.207 118.809 -1.602 RESID 3 (C): HA 4.965 4.965 4.648 0.317 RESID 3 (C): C 170.808 170.808 172.671 -1.863 RESID 3 (C): CA 54.754 54.754 57.286 -2.532 RESID 3 (C): CB 44.067 44.067 29.213 14.854 RESID 3 (C): H 8.335 8.335 8.132 0.203 RESID 4 (L): N 121.828 121.828 122.758 -0.930 RESID 4 (L): HA 4.345 4.345 4.607 -0.262 RESID 4 (L): C 172.234 172.234 177.240 -5.006 RESID 4 (L): CA 54.223 54.223 54.045 0.178 RESID 4 (L): CB 44.578 44.578 43.844 0.734 RESID 4 (L): H 8.815 8.815 8.377 0.438 RESID 5 (G): N 107.508 107.508 110.490 -2.982 RESID 5 (G): C 169.768 169.768 173.418 -3.650 RESID 5 (G): CA 43.052 43.052 44.028 -0.976 RESID 5 (G): H 7.999 7.999 8.323 -0.324 RESID 6 (F): N 116.953 116.953 120.818 -3.865 RESID 6 (F): HA 3.619 3.619 3.991 -0.372 RESID 6 (F): C 174.967 174.967 176.747 -1.780 RESID 6 (F): CA 60.101 60.101 58.968 1.133 RESID 6 (F): CB 39.506 39.506 39.053 0.453 RESID 6 (F): H 8.392 8.392 8.532 -0.140 RESID 7 (G): N 115.074 115.074 115.668 -0.594 RESID 7 (G): C 171.017 171.017 173.923 -2.906 RESID 7 (G): CA 44.844 44.844 44.836 0.009 RESID 7 (G): H 8.645 8.645 7.404 1.241 RESID 8 (K): N 120.051 120.051 120.521 -0.470 RESID 8 (K): HA 4.313 4.313 4.602 -0.289 RESID 8 (K): C 173.878 173.878 175.936 -2.058 RESID 8 (K): CA 54.570 54.570 54.212 0.359 RESID 8 (K): CB 32.391 32.391 34.163 -1.772 RESID 8 (K): H 7.429 7.429 7.365 0.064 RESID 9 (S): N 117.004 117.004 117.090 -0.086 RESID 9 (S): HA 4.315 4.315 4.628 -0.313 RESID 9 (S): C 170.486 170.486 174.351 -3.865 RESID 9 (S): CB 63.355 63.355 63.075 0.280 RESID 9 (S): H 8.542 8.542 8.507 0.035 RESID 10 (C): N 119.238 119.238 121.376 -2.138 RESID 10 (C): HA 4.833 4.833 4.770 0.063 RESID 10 (C): C 168.106 168.106 172.995 -4.889 RESID 10 (C): CA 53.907 53.907 55.696 -1.789 RESID 10 (C): CB 45.841 45.841 30.346 15.495 RESID 10 (C): H 8.188 8.188 8.356 -0.168 RESID 11 (N): N 119.594 119.594 118.583 1.011 RESID 11 (N): HA 5.124 5.124 5.198 -0.074 RESID 11 (N): CA 48.476 48.476 49.788 -1.312 RESID 11 (N): CB 40.000 40.000 41.157 -1.157 RESID 11 (N): H 9.129 9.129 8.602 0.527 RESID 12 (P): HA 3.848 3.848 4.479 -0.631 RESID 12 (P): C 174.197 174.197 178.437 -4.240 RESID 12 (P): CA 64.689 64.689 64.897 -0.208 RESID 12 (P): CB 31.883 31.883 32.279 -0.396 RESID 13 (S): N 110.351 110.351 112.833 -2.482 RESID 13 (S): HA 4.394 4.394 4.244 0.150 RESID 13 (S): C 170.980 170.980 173.951 -2.971 RESID 13 (S): CA 59.326 59.326 60.074 -0.748 RESID 13 (S): CB 63.380 63.380 63.070 0.310 RESID 13 (S): H 7.785 7.785 8.465 -0.680 RESID 14 (N): N 120.660 120.660 117.213 3.447 RESID 14 (N): HA 4.638 4.638 4.804 -0.166 RESID 14 (N): C 171.412 171.412 173.615 -2.203 RESID 14 (N): CA 52.806 52.806 52.139 0.667 RESID 14 (N): CB 37.810 37.810 39.013 -1.203 RESID 14 (N): H 7.613 7.613 7.740 -0.127 RESID 15 (D): N 124.062 124.062 121.582 2.480 RESID 15 (D): HA 4.110 4.110 4.536 -0.426 RESID 15 (D): C 174.918 174.918 175.708 -0.790 RESID 15 (D): CA 55.774 55.774 54.905 0.869 RESID 15 (D): CB 41.360 41.360 40.683 0.677 RESID 15 (D): H 8.695 8.695 8.008 0.687 RESID 16 (Q): N 127.008 127.008 123.199 3.809 RESID 16 (Q): HA 4.613 4.613 4.547 0.066 RESID 16 (Q): C 173.874 173.874 174.359 -0.485 RESID 16 (Q): CA 54.522 54.522 55.192 -0.670 RESID 16 (Q): CB 28.327 28.327 29.566 -1.239 RESID 16 (Q): H 8.041 8.041 8.595 -0.554 RESID 17 (C): N 122.234 122.234 118.975 3.259 RESID 17 (C): HA 4.983 4.983 4.807 0.176 RESID 17 (C): C 173.908 173.908 174.885 -0.977 RESID 17 (C): CA 56.486 56.486 57.717 -1.231 RESID 17 (C): CB 38.906 38.906 30.508 8.398 RESID 17 (C): H 9.314 9.314 8.184 1.130 RESID 18 (C): N 118.883 118.883 122.670 -3.787 RESID 18 (C): HA 4.608 4.608 4.523 0.085 RESID 18 (C): C 172.722 172.722 176.034 -3.312 RESID 18 (C): CA 55.521 55.521 59.080 -3.558 RESID 18 (C): CB 41.367 41.367 26.018 15.349 RESID 18 (C): H 9.192 9.192 8.581 0.611 RESID 19 (K): N 131.730 131.730 126.382 5.348 RESID 19 (K): HA 4.332 4.332 4.085 0.247 RESID 19 (K): C 177.997 177.997 178.932 -0.935 RESID 19 (K): CA 58.426 58.426 58.842 -0.416 RESID 19 (K): CB 31.319 31.319 32.111 -0.791 RESID 19 (K): H 8.890 8.890 8.449 0.441 RESID 20 (S): N 115.887 115.887 114.782 1.105 RESID 20 (S): HA 4.334 4.334 4.278 0.056 RESID 20 (S): C 172.946 172.946 175.717 -2.771 RESID 20 (S): CA 60.311 60.311 60.704 -0.393 RESID 20 (S): CB 62.327 62.327 62.715 -0.389 RESID 20 (S): H 8.856 8.856 8.181 0.675 RESID 21 (S): N 116.191 116.191 114.851 1.340 RESID 21 (S): HA 4.833 4.833 4.552 0.281 RESID 21 (S): C 170.505 170.505 173.339 -2.834 RESID 21 (S): CA 57.500 57.500 57.836 -0.336 RESID 21 (S): CB 63.852 63.852 63.467 0.385 RESID 21 (S): H 7.068 7.068 7.596 -0.528 RESID 22 (S): N 111.723 111.723 116.600 -4.877 RESID 22 (S): HA 4.099 4.099 4.145 -0.046 RESID 22 (S): C 170.369 170.369 173.082 -2.713 RESID 22 (S): CA 59.140 59.140 59.562 -0.423 RESID 22 (S): CB 61.339 61.339 61.779 -0.440 RESID 22 (S): H 8.113 8.113 8.151 -0.038 RESID 23 (L): N 115.988 115.988 119.252 -3.264 RESID 23 (L): HA 4.898 4.898 4.944 -0.046 RESID 23 (L): C 173.712 173.712 175.610 -1.898 RESID 23 (L): CA 53.083 53.083 53.379 -0.296 RESID 23 (L): CB 46.062 46.062 45.282 0.780 RESID 23 (L): H 7.111 7.111 7.548 -0.438 RESID 24 (A): N 119.898 119.898 121.621 -1.723 RESID 24 (A): HA 4.466 4.466 4.569 -0.103 RESID 24 (A): C 173.491 173.491 174.765 -1.274 RESID 24 (A): CA 51.167 51.167 51.746 -0.579 RESID 24 (A): CB 23.237 23.237 21.790 1.447 RESID 24 (A): H 8.904 8.904 7.881 1.023 RESID 25 (C): N 122.945 122.945 121.508 1.437 RESID 25 (C): HA 4.452 4.452 4.910 -0.458 RESID 25 (C): C 171.574 171.574 175.181 -3.607 RESID 25 (C): CA 56.132 56.132 57.401 -1.269 RESID 25 (C): CB 39.179 39.179 26.536 12.643 RESID 25 (C): H 9.847 9.847 8.661 1.186 RESID 26 (S): N 122.285 122.285 123.972 -1.687 RESID 26 (S): HA 4.543 4.543 4.758 -0.215 RESID 26 (S): CA 57.773 57.773 57.343 0.430 RESID 26 (S): CB 63.789 63.789 65.659 -1.870 RESID 26 (S): H 7.791 7.791 8.327 -0.536 RESID 27 (T): N 122.390 122.390 120.674 1.716 RESID 27 (T): HA 3.778 3.778 4.304 -0.526 RESID 27 (T): C 172.781 172.781 175.255 -2.474 RESID 27 (T): CA 65.390 65.390 64.335 1.055 RESID 27 (T): CB 68.458 68.458 68.599 -0.141 RESID 27 (T): H 8.874 8.874 8.629 0.245 RESID 28 (K): N 118.883 118.883 121.882 -2.999 RESID 28 (K): HA 4.031 4.031 4.214 -0.183 RESID 28 (K): C 174.613 174.613 177.184 -2.571 RESID 28 (K): CA 57.799 57.799 57.690 0.109 RESID 28 (K): CB 33.164 33.164 32.238 0.926 RESID 28 (K): H 7.609 7.609 8.073 -0.464 RESID 29 (H): N 113.398 113.398 116.107 -2.709 RESID 29 (H): HA 4.284 4.284 4.654 -0.370 RESID 29 (H): CA 55.586 55.586 55.661 -0.075 RESID 29 (H): CB 29.062 29.062 30.640 -1.578 RESID 29 (H): H 7.450 7.450 8.018 -0.568 RESID 30 (K): N 116.344 116.344 118.933 -2.589 RESID 30 (K): HA 3.888 3.888 4.218 -0.330 RESID 30 (K): CA 57.500 57.500 57.342 0.158 RESID 30 (K): CB 29.609 29.609 30.673 -1.064 RESID 30 (K): H 8.261 8.261 8.428 -0.167 RESID 31 (W): N 117.766 117.766 114.915 2.851 RESID 31 (W): HA 5.477 5.477 5.005 0.472 RESID 31 (W): C 174.754 174.754 174.338 0.416 RESID 31 (W): CA 55.756 55.756 54.332 1.424 RESID 31 (W): CB 30.976 30.976 29.812 1.163 RESID 31 (W): H 8.483 8.483 7.703 0.780 RESID 32 (C): N 118.984 118.984 123.046 -4.062 RESID 32 (C): HA 4.747 4.747 4.425 0.322 RESID 32 (C): C 171.472 171.472 174.729 -3.257 RESID 32 (C): CA 54.733 54.733 59.127 -4.394 RESID 32 (C): CB 39.524 39.524 24.596 14.928 RESID 32 (C): H 8.474 8.474 8.385 0.089 RESID 33 (K): N 124.672 124.672 123.852 0.820 RESID 33 (K): HA 4.717 4.717 4.146 0.571 RESID 33 (K): C 172.236 172.236 175.483 -3.247 RESID 33 (K): CA 54.730 54.730 54.096 0.634 RESID 33 (K): CB 35.429 35.429 33.923 1.506 RESID 33 (K): H 9.027 9.027 8.224 0.803 RESID 34 (Y): N 120.102 120.102 123.213 -3.111 RESID 34 (Y): HA 4.878 4.878 4.562 0.316 RESID 34 (Y): C 174.034 174.034 176.839 -2.805 RESID 34 (Y): CA 59.262 59.262 58.812 0.450 RESID 34 (Y): CB 38.633 38.633 37.978 0.655 RESID 34 (Y): H 8.092 8.092 8.736 -0.644 RESID 35 (E): N 124.362 124.362 126.290 -1.928 RESID 35 (E): HA 4.462 4.462 4.368 0.094 RESID 35 (E): C 172.127 172.127 175.307 -3.180 RESID 35 (E): CA 56.267 56.267 56.723 -0.456 RESID 35 (E): CB 30.852 30.852 29.956 0.896 RESID 35 (E): H 8.754 8.754 8.759 -0.005 N HA C CA CB H RESID 3 (C): -1.602 0.317 -1.863 -2.532 14.854 0.203 RESID 4 (L): -0.930 -0.262 -5.006 0.178 0.734 0.438 RESID 5 (G): -2.982 ----- -3.650 -0.976 ----- -0.324 RESID 6 (F): -3.865 -0.372 -1.780 1.133 0.453 -0.140 RESID 7 (G): -0.594 ----- -2.906 0.009 ----- 1.241 RESID 8 (K): -0.470 -0.289 -2.058 0.359 -1.772 0.064 RESID 9 (S): -0.086 -0.313 -3.865 ----- 0.280 0.035 RESID 10 (C): -2.138 0.063 -4.889 -1.789 15.495 -0.168 RESID 11 (N): 1.011 -0.074 ----- -1.312 -1.157 0.527 RESID 12 (P): ----- -0.631 -4.240 -0.208 -0.396 ----- RESID 13 (S): -2.482 0.150 -2.971 -0.748 0.310 -0.680 RESID 14 (N): 3.447 -0.166 -2.203 0.667 -1.203 -0.127 RESID 15 (D): 2.480 -0.426 -0.790 0.869 0.677 0.687 RESID 16 (Q): 3.809 0.066 -0.485 -0.670 -1.239 -0.554 RESID 17 (C): 3.259 0.176 -0.977 -1.231 8.398 1.130 RESID 18 (C): -3.787 0.085 -3.312 -3.558 15.349 0.611 RESID 19 (K): 5.348 0.247 -0.935 -0.416 -0.791 0.441 RESID 20 (S): 1.105 0.056 -2.771 -0.393 -0.389 0.675 RESID 21 (S): 1.340 0.281 -2.834 -0.336 0.385 -0.528 RESID 22 (S): -4.877 -0.046 -2.713 -0.423 -0.440 -0.038 RESID 23 (L): -3.264 -0.046 -1.898 -0.296 0.780 -0.438 RESID 24 (A): -1.723 -0.103 -1.274 -0.579 1.447 1.023 RESID 25 (C): 1.437 -0.458 -3.607 -1.269 12.643 1.186 RESID 26 (S): -1.687 -0.215 ----- 0.430 -1.870 -0.536 RESID 27 (T): 1.716 -0.526 -2.474 1.055 -0.141 0.245 RESID 28 (K): -2.999 -0.183 -2.571 0.109 0.926 -0.464 RESID 29 (H): -2.709 -0.370 ----- -0.075 -1.578 -0.568 RESID 30 (K): -2.589 -0.330 ----- 0.158 -1.064 -0.167 RESID 31 (W): 2.851 0.472 0.416 1.424 1.163 0.780 RESID 32 (C): -4.062 0.322 -3.257 -4.394 14.928 0.089 RESID 33 (K): 0.820 0.571 -3.247 0.634 1.506 0.803 RESID 34 (Y): -3.111 0.316 -2.805 0.450 0.655 -0.644 RESID 35 (E): -1.928 0.094 -3.180 -0.456 0.896 -0.005 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 33 Average Difference: 0.607 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 36 Average Difference: 0.067 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.815 ppm Count: 30 Average Difference: 2.524 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 33 Average Difference: 0.431 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 6.061 ppm Count: 32 Average Difference: -2.510 +/- 5.605 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 33 Average Difference: -0.156 +/- 0.576 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 122.792 1.118 RESID 2 (A): HA 4.464 4.464 4.775 -0.311 RESID 2 (A): C 174.673 174.673 176.395 -1.722 RESID 2 (A): CA 52.168 52.168 52.079 0.089 RESID 2 (A): CB 19.690 19.690 18.553 1.137 RESID 2 (A): H 8.561 8.561 8.349 0.212 RESID 3 (C): N 117.207 117.207 119.053 -1.846 RESID 3 (C): HA 4.965 4.965 4.690 0.275 RESID 3 (C): C 170.808 170.808 172.721 -1.913 RESID 3 (C): CA 54.754 54.754 57.193 -2.439 RESID 3 (C): CB 44.067 44.067 29.420 14.647 RESID 3 (C): H 8.335 8.335 8.218 0.117 RESID 4 (L): N 121.828 121.828 122.672 -0.844 RESID 4 (L): HA 4.345 4.345 4.607 -0.262 RESID 4 (L): C 172.234 172.234 177.235 -5.001 RESID 4 (L): CA 54.223 54.223 54.040 0.183 RESID 4 (L): CB 44.578 44.578 43.913 0.664 RESID 4 (L): H 8.815 8.815 8.367 0.448 RESID 5 (G): N 107.508 107.508 110.454 -2.946 RESID 5 (G): C 169.768 169.768 173.411 -3.643 RESID 5 (G): CA 43.052 43.052 44.006 -0.954 RESID 5 (G): H 7.999 7.999 8.328 -0.329 RESID 6 (F): N 116.953 116.953 120.468 -3.515 RESID 6 (F): HA 3.619 3.619 3.961 -0.342 RESID 6 (F): C 174.967 174.967 177.285 -2.318 RESID 6 (F): CA 60.101 60.101 58.533 1.568 RESID 6 (F): CB 39.506 39.506 38.941 0.565 RESID 6 (F): H 8.392 8.392 8.251 0.141 RESID 7 (G): N 115.074 115.074 114.694 0.380 RESID 7 (G): C 171.017 171.017 173.426 -2.409 RESID 7 (G): CA 44.844 44.844 44.639 0.205 RESID 7 (G): H 8.645 8.645 7.575 1.070 RESID 8 (K): N 120.051 120.051 120.624 -0.573 RESID 8 (K): HA 4.313 4.313 4.603 -0.290 RESID 8 (K): C 173.878 173.878 175.899 -2.021 RESID 8 (K): CA 54.570 54.570 54.270 0.300 RESID 8 (K): CB 32.391 32.391 34.115 -1.724 RESID 8 (K): H 7.429 7.429 7.363 0.066 RESID 9 (S): N 117.004 117.004 116.965 0.039 RESID 9 (S): HA 4.315 4.315 4.645 -0.330 RESID 9 (S): C 170.486 170.486 174.491 -4.005 RESID 9 (S): CB 63.355 63.355 62.830 0.525 RESID 9 (S): H 8.542 8.542 8.500 0.042 RESID 10 (C): N 119.238 119.238 121.692 -2.454 RESID 10 (C): HA 4.833 4.833 4.761 0.072 RESID 10 (C): C 168.106 168.106 173.507 -5.401 RESID 10 (C): CA 53.907 53.907 55.928 -2.021 RESID 10 (C): CB 45.841 45.841 30.626 15.215 RESID 10 (C): H 8.188 8.188 8.542 -0.354 RESID 11 (N): N 119.594 119.594 118.802 0.792 RESID 11 (N): HA 5.124 5.124 5.204 -0.080 RESID 11 (N): CA 48.476 48.476 49.575 -1.099 RESID 11 (N): CB 40.000 40.000 40.395 -0.395 RESID 11 (N): H 9.129 9.129 8.594 0.535 RESID 12 (P): HA 3.848 3.848 4.450 -0.602 RESID 12 (P): C 174.197 174.197 178.404 -4.207 RESID 12 (P): CA 64.689 64.689 64.641 0.048 RESID 12 (P): CB 31.883 31.883 32.232 -0.349 RESID 13 (S): N 110.351 110.351 112.576 -2.225 RESID 13 (S): HA 4.394 4.394 4.240 0.154 RESID 13 (S): C 170.980 170.980 173.873 -2.893 RESID 13 (S): CA 59.326 59.326 60.021 -0.695 RESID 13 (S): CB 63.380 63.380 63.021 0.359 RESID 13 (S): H 7.785 7.785 8.406 -0.621 RESID 14 (N): N 120.660 120.660 118.204 2.456 RESID 14 (N): HA 4.638 4.638 4.825 -0.187 RESID 14 (N): C 171.412 171.412 173.712 -2.300 RESID 14 (N): CA 52.806 52.806 52.130 0.676 RESID 14 (N): CB 37.810 37.810 39.067 -1.257 RESID 14 (N): H 7.613 7.613 7.809 -0.197 RESID 15 (D): N 124.062 124.062 121.534 2.528 RESID 15 (D): HA 4.110 4.110 4.498 -0.388 RESID 15 (D): C 174.918 174.918 175.664 -0.746 RESID 15 (D): CA 55.774 55.774 54.772 1.002 RESID 15 (D): CB 41.360 41.360 40.622 0.738 RESID 15 (D): H 8.695 8.695 7.969 0.726 RESID 16 (Q): N 127.008 127.008 121.702 5.306 RESID 16 (Q): HA 4.613 4.613 4.573 0.040 RESID 16 (Q): C 173.874 173.874 174.035 -0.161 RESID 16 (Q): CA 54.522 54.522 54.824 -0.302 RESID 16 (Q): CB 28.327 28.327 29.300 -0.973 RESID 16 (Q): H 8.041 8.041 8.572 -0.531 RESID 17 (C): N 122.234 122.234 119.055 3.179 RESID 17 (C): HA 4.983 4.983 4.806 0.177 RESID 17 (C): C 173.908 173.908 174.873 -0.965 RESID 17 (C): CA 56.486 56.486 57.699 -1.213 RESID 17 (C): CB 38.906 38.906 30.524 8.382 RESID 17 (C): H 9.314 9.314 8.112 1.202 RESID 18 (C): N 118.883 118.883 122.649 -3.766 RESID 18 (C): HA 4.608 4.608 4.526 0.082 RESID 18 (C): C 172.722 172.722 176.010 -3.288 RESID 18 (C): CA 55.521 55.521 59.091 -3.570 RESID 18 (C): CB 41.367 41.367 26.040 15.327 RESID 18 (C): H 9.192 9.192 8.593 0.599 RESID 19 (K): N 131.730 131.730 126.388 5.342 RESID 19 (K): HA 4.332 4.332 4.089 0.243 RESID 19 (K): C 177.997 177.997 179.053 -1.056 RESID 19 (K): CA 58.426 58.426 58.942 -0.516 RESID 19 (K): CB 31.319 31.319 32.248 -0.930 RESID 19 (K): H 8.890 8.890 8.460 0.430 RESID 20 (S): N 115.887 115.887 114.100 1.787 RESID 20 (S): HA 4.334 4.334 4.292 0.042 RESID 20 (S): C 172.946 172.946 175.507 -2.561 RESID 20 (S): CA 60.311 60.311 60.757 -0.445 RESID 20 (S): CB 62.327 62.327 62.965 -0.638 RESID 20 (S): H 8.856 8.856 8.522 0.334 RESID 21 (S): N 116.191 116.191 114.880 1.311 RESID 21 (S): HA 4.833 4.833 4.585 0.248 RESID 21 (S): C 170.505 170.505 173.230 -2.725 RESID 21 (S): CA 57.500 57.500 57.720 -0.220 RESID 21 (S): CB 63.852 63.852 63.569 0.284 RESID 21 (S): H 7.068 7.068 7.471 -0.403 RESID 22 (S): N 111.723 111.723 115.707 -3.984 RESID 22 (S): HA 4.099 4.099 4.153 -0.054 RESID 22 (S): C 170.369 170.369 173.060 -2.691 RESID 22 (S): CA 59.140 59.140 59.908 -0.768 RESID 22 (S): CB 61.339 61.339 61.172 0.168 RESID 22 (S): H 8.113 8.113 8.231 -0.118 RESID 23 (L): N 115.988 115.988 119.161 -3.173 RESID 23 (L): HA 4.898 4.898 4.949 -0.051 RESID 23 (L): C 173.712 173.712 175.355 -1.643 RESID 23 (L): CA 53.083 53.083 53.315 -0.232 RESID 23 (L): CB 46.062 46.062 45.572 0.490 RESID 23 (L): H 7.111 7.111 7.553 -0.442 RESID 24 (A): N 119.898 119.898 120.685 -0.787 RESID 24 (A): HA 4.466 4.466 4.635 -0.169 RESID 24 (A): C 173.491 173.491 174.684 -1.193 RESID 24 (A): CA 51.167 51.167 51.816 -0.649 RESID 24 (A): CB 23.237 23.237 21.760 1.477 RESID 24 (A): H 8.904 8.904 7.796 1.108 RESID 25 (C): N 122.945 122.945 121.431 1.514 RESID 25 (C): HA 4.452 4.452 4.923 -0.471 RESID 25 (C): C 171.574 171.574 175.133 -3.559 RESID 25 (C): CA 56.132 56.132 57.484 -1.352 RESID 25 (C): CB 39.179 39.179 26.542 12.637 RESID 25 (C): H 9.847 9.847 8.659 1.188 RESID 26 (S): N 122.285 122.285 124.063 -1.778 RESID 26 (S): HA 4.543 4.543 4.766 -0.223 RESID 26 (S): CA 57.773 57.773 57.120 0.653 RESID 26 (S): CB 63.789 63.789 65.773 -1.984 RESID 26 (S): H 7.791 7.791 8.347 -0.556 RESID 27 (T): N 122.390 122.390 120.202 2.188 RESID 27 (T): HA 3.778 3.778 4.302 -0.524 RESID 27 (T): C 172.781 172.781 175.089 -2.308 RESID 27 (T): CA 65.390 65.390 63.670 1.720 RESID 27 (T): CB 68.458 68.458 68.642 -0.184 RESID 27 (T): H 8.874 8.874 8.632 0.242 RESID 28 (K): N 118.883 118.883 120.436 -1.553 RESID 28 (K): HA 4.031 4.031 4.215 -0.184 RESID 28 (K): C 174.613 174.613 176.900 -2.287 RESID 28 (K): CA 57.799 57.799 58.255 -0.456 RESID 28 (K): CB 33.164 33.164 32.411 0.753 RESID 28 (K): H 7.609 7.609 8.078 -0.469 RESID 29 (H): N 113.398 113.398 115.405 -2.007 RESID 29 (H): HA 4.284 4.284 4.644 -0.360 RESID 29 (H): CA 55.586 55.586 55.410 0.176 RESID 29 (H): CB 29.062 29.062 30.676 -1.614 RESID 29 (H): H 7.450 7.450 8.054 -0.604 RESID 30 (K): N 116.344 116.344 119.051 -2.707 RESID 30 (K): HA 3.888 3.888 4.216 -0.328 RESID 30 (K): CA 57.500 57.500 57.362 0.138 RESID 30 (K): CB 29.609 29.609 30.624 -1.015 RESID 30 (K): H 8.261 8.261 8.441 -0.180 RESID 31 (W): N 117.766 117.766 114.974 2.792 RESID 31 (W): HA 5.477 5.477 5.014 0.463 RESID 31 (W): C 174.754 174.754 174.383 0.371 RESID 31 (W): CA 55.756 55.756 54.293 1.463 RESID 31 (W): CB 30.976 30.976 29.830 1.146 RESID 31 (W): H 8.483 8.483 7.755 0.728 RESID 32 (C): N 118.984 118.984 123.021 -4.037 RESID 32 (C): HA 4.747 4.747 4.450 0.297 RESID 32 (C): C 171.472 171.472 174.787 -3.315 RESID 32 (C): CA 54.733 54.733 59.119 -4.386 RESID 32 (C): CB 39.524 39.524 24.607 14.917 RESID 32 (C): H 8.474 8.474 8.406 0.068 RESID 33 (K): N 124.672 124.672 123.829 0.843 RESID 33 (K): HA 4.717 4.717 4.153 0.564 RESID 33 (K): C 172.236 172.236 175.478 -3.242 RESID 33 (K): CA 54.730 54.730 54.150 0.580 RESID 33 (K): CB 35.429 35.429 33.937 1.492 RESID 33 (K): H 9.027 9.027 8.155 0.872 RESID 34 (Y): N 120.102 120.102 122.904 -2.802 RESID 34 (Y): HA 4.878 4.878 4.553 0.325 RESID 34 (Y): C 174.034 174.034 176.840 -2.806 RESID 34 (Y): CA 59.262 59.262 58.702 0.560 RESID 34 (Y): CB 38.633 38.633 37.923 0.710 RESID 34 (Y): H 8.092 8.092 8.689 -0.597 RESID 35 (E): N 124.362 124.362 126.225 -1.863 RESID 35 (E): HA 4.462 4.462 4.398 0.064 RESID 35 (E): C 172.127 172.127 175.254 -3.127 RESID 35 (E): CA 56.267 56.267 56.597 -0.330 RESID 35 (E): CB 30.852 30.852 30.031 0.821 RESID 35 (E): H 8.754 8.754 8.628 0.126 N HA C CA CB H RESID 3 (C): -1.846 0.275 -1.913 -2.439 14.647 0.117 RESID 4 (L): -0.844 -0.262 -5.001 0.183 0.664 0.448 RESID 5 (G): -2.946 ----- -3.643 -0.954 ----- -0.329 RESID 6 (F): -3.515 -0.342 -2.318 1.568 0.565 0.141 RESID 7 (G): 0.380 ----- -2.409 0.205 ----- 1.070 RESID 8 (K): -0.573 -0.290 -2.021 0.300 -1.724 0.066 RESID 9 (S): 0.039 -0.330 -4.005 ----- 0.525 0.042 RESID 10 (C): -2.454 0.072 -5.401 -2.021 15.215 -0.354 RESID 11 (N): 0.792 -0.080 ----- -1.099 -0.395 0.535 RESID 12 (P): ----- -0.602 -4.207 0.048 -0.349 ----- RESID 13 (S): -2.225 0.154 -2.893 -0.695 0.359 -0.621 RESID 14 (N): 2.456 -0.187 -2.300 0.676 -1.257 -0.197 RESID 15 (D): 2.528 -0.388 -0.746 1.002 0.738 0.726 RESID 16 (Q): 5.306 0.040 -0.161 -0.302 -0.973 -0.531 RESID 17 (C): 3.179 0.177 -0.965 -1.213 8.382 1.202 RESID 18 (C): -3.766 0.082 -3.288 -3.570 15.327 0.599 RESID 19 (K): 5.342 0.243 -1.056 -0.516 -0.930 0.430 RESID 20 (S): 1.787 0.042 -2.561 -0.445 -0.638 0.334 RESID 21 (S): 1.311 0.248 -2.725 -0.220 0.284 -0.403 RESID 22 (S): -3.984 -0.054 -2.691 -0.768 0.168 -0.118 RESID 23 (L): -3.173 -0.051 -1.643 -0.232 0.490 -0.442 RESID 24 (A): -0.787 -0.169 -1.193 -0.649 1.477 1.108 RESID 25 (C): 1.514 -0.471 -3.559 -1.352 12.637 1.188 RESID 26 (S): -1.778 -0.223 ----- 0.653 -1.984 -0.556 RESID 27 (T): 2.188 -0.524 -2.308 1.720 -0.184 0.242 RESID 28 (K): -1.553 -0.184 -2.287 -0.456 0.753 -0.469 RESID 29 (H): -2.007 -0.360 ----- 0.176 -1.614 -0.604 RESID 30 (K): -2.707 -0.328 ----- 0.138 -1.015 -0.180 RESID 31 (W): 2.792 0.463 0.371 1.463 1.146 0.728 RESID 32 (C): -4.037 0.297 -3.315 -4.386 14.917 0.068 RESID 33 (K): 0.843 0.564 -3.242 0.580 1.492 0.872 RESID 34 (Y): -2.802 0.325 -2.806 0.560 0.710 -0.597 RESID 35 (E): -1.863 0.064 -3.127 -0.330 0.821 0.126 DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 33 Average Difference: 0.342 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 36 Average Difference: 0.065 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 2.817 ppm Count: 30 Average Difference: 2.504 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 33 Average Difference: 0.372 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 6.018 ppm Count: 32 Average Difference: -2.543 +/- 5.541 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 33 Average Difference: -0.147 +/- 0.565 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 126.162 -2.252 RESID 2 (A): HA 4.464 4.464 4.931 -0.467 RESID 2 (A): C 174.673 174.673 176.558 -1.885 RESID 2 (A): CA 52.168 52.168 52.266 -0.097 RESID 2 (A): CB 19.690 19.690 19.107 0.583 RESID 2 (A): H 8.561 8.561 8.205 0.356 RESID 3 (C): N 117.207 117.207 118.824 -1.617 RESID 3 (C): HA 4.965 4.965 4.650 0.315 RESID 3 (C): C 170.808 170.808 172.622 -1.814 RESID 3 (C): CA 54.754 54.754 57.418 -2.664 RESID 3 (C): CB 44.067 44.067 29.179 14.888 RESID 3 (C): H 8.335 8.335 8.232 0.103 RESID 4 (L): N 121.828 121.828 122.849 -1.021 RESID 4 (L): HA 4.345 4.345 4.618 -0.273 RESID 4 (L): C 172.234 172.234 177.244 -5.010 RESID 4 (L): CA 54.223 54.223 54.041 0.182 RESID 4 (L): CB 44.578 44.578 43.748 0.830 RESID 4 (L): H 8.815 8.815 8.405 0.410 RESID 5 (G): N 107.508 107.508 110.464 -2.956 RESID 5 (G): C 169.768 169.768 173.445 -3.677 RESID 5 (G): CA 43.052 43.052 44.023 -0.971 RESID 5 (G): H 7.999 7.999 8.301 -0.302 RESID 6 (F): N 116.953 116.953 120.752 -3.799 RESID 6 (F): HA 3.619 3.619 4.016 -0.397 RESID 6 (F): C 174.967 174.967 176.805 -1.838 RESID 6 (F): CA 60.101 60.101 58.944 1.157 RESID 6 (F): CB 39.506 39.506 39.157 0.349 RESID 6 (F): H 8.392 8.392 8.515 -0.123 RESID 7 (G): N 115.074 115.074 115.566 -0.492 RESID 7 (G): C 171.017 171.017 173.971 -2.954 RESID 7 (G): CA 44.844 44.844 44.889 -0.045 RESID 7 (G): H 8.645 8.645 7.376 1.269 RESID 8 (K): N 120.051 120.051 120.518 -0.467 RESID 8 (K): HA 4.313 4.313 4.589 -0.276 RESID 8 (K): C 173.878 173.878 176.070 -2.192 RESID 8 (K): CA 54.570 54.570 54.179 0.391 RESID 8 (K): CB 32.391 32.391 33.996 -1.605 RESID 8 (K): H 7.429 7.429 7.360 0.069 RESID 9 (S): N 117.004 117.004 117.712 -0.708 RESID 9 (S): HA 4.315 4.315 4.609 -0.294 RESID 9 (S): C 170.486 170.486 174.308 -3.822 RESID 9 (S): CB 63.355 63.355 62.900 0.455 RESID 9 (S): H 8.542 8.542 8.537 0.005 RESID 10 (C): N 119.238 119.238 121.185 -1.947 RESID 10 (C): HA 4.833 4.833 4.764 0.069 RESID 10 (C): C 168.106 168.106 173.039 -4.933 RESID 10 (C): CA 53.907 53.907 55.850 -1.943 RESID 10 (C): CB 45.841 45.841 30.209 15.632 RESID 10 (C): H 8.188 8.188 8.313 -0.125 RESID 11 (N): N 119.594 119.594 119.000 0.594 RESID 11 (N): HA 5.124 5.124 5.191 -0.067 RESID 11 (N): CA 48.476 48.476 49.764 -1.288 RESID 11 (N): CB 40.000 40.000 41.115 -1.115 RESID 11 (N): H 9.129 9.129 8.624 0.505 RESID 12 (P): HA 3.848 3.848 4.446 -0.598 RESID 12 (P): C 174.197 174.197 178.416 -4.219 RESID 12 (P): CA 64.689 64.689 64.711 -0.022 RESID 12 (P): CB 31.883 31.883 32.218 -0.335 RESID 13 (S): N 110.351 110.351 112.454 -2.103 RESID 13 (S): HA 4.394 4.394 4.230 0.164 RESID 13 (S): C 170.980 170.980 173.969 -2.989 RESID 13 (S): CA 59.326 59.326 60.035 -0.709 RESID 13 (S): CB 63.380 63.380 62.974 0.406 RESID 13 (S): H 7.785 7.785 8.407 -0.622 RESID 14 (N): N 120.660 120.660 118.461 2.199 RESID 14 (N): HA 4.638 4.638 4.900 -0.262 RESID 14 (N): C 171.412 171.412 173.514 -2.102 RESID 14 (N): CA 52.806 52.806 51.861 0.945 RESID 14 (N): CB 37.810 37.810 39.082 -1.272 RESID 14 (N): H 7.613 7.613 7.816 -0.203 RESID 15 (D): N 124.062 124.062 120.875 3.187 RESID 15 (D): HA 4.110 4.110 4.505 -0.395 RESID 15 (D): C 174.918 174.918 175.364 -0.446 RESID 15 (D): CA 55.774 55.774 54.833 0.941 RESID 15 (D): CB 41.360 41.360 40.529 0.831 RESID 15 (D): H 8.695 8.695 7.999 0.696 RESID 16 (Q): N 127.008 127.008 121.710 5.298 RESID 16 (Q): HA 4.613 4.613 4.542 0.071 RESID 16 (Q): C 173.874 173.874 173.995 -0.121 RESID 16 (Q): CA 54.522 54.522 54.637 -0.115 RESID 16 (Q): CB 28.327 28.327 29.051 -0.724 RESID 16 (Q): H 8.041 8.041 8.465 -0.424 RESID 17 (C): N 122.234 122.234 118.844 3.390 RESID 17 (C): HA 4.983 4.983 4.835 0.148 RESID 17 (C): C 173.908 173.908 174.835 -0.927 RESID 17 (C): CA 56.486 56.486 57.768 -1.282 RESID 17 (C): CB 38.906 38.906 30.770 8.136 RESID 17 (C): H 9.314 9.314 8.200 1.114 RESID 18 (C): N 118.883 118.883 122.751 -3.868 RESID 18 (C): HA 4.608 4.608 4.588 0.020 RESID 18 (C): C 172.722 172.722 175.996 -3.274 RESID 18 (C): CA 55.521 55.521 59.336 -3.815 RESID 18 (C): CB 41.367 41.367 25.963 15.404 RESID 18 (C): H 9.192 9.192 8.586 0.606 RESID 19 (K): N 131.730 131.730 126.397 5.333 RESID 19 (K): HA 4.332 4.332 4.099 0.233 RESID 19 (K): C 177.997 177.997 178.754 -0.757 RESID 19 (K): CA 58.426 58.426 58.856 -0.430 RESID 19 (K): CB 31.319 31.319 32.184 -0.864 RESID 19 (K): H 8.890 8.890 8.520 0.370 RESID 20 (S): N 115.887 115.887 114.637 1.250 RESID 20 (S): HA 4.334 4.334 4.284 0.050 RESID 20 (S): C 172.946 172.946 175.399 -2.453 RESID 20 (S): CA 60.311 60.311 60.776 -0.466 RESID 20 (S): CB 62.327 62.327 62.635 -0.308 RESID 20 (S): H 8.856 8.856 8.573 0.283 RESID 21 (S): N 116.191 116.191 114.953 1.238 RESID 21 (S): HA 4.833 4.833 4.591 0.242 RESID 21 (S): C 170.505 170.505 173.125 -2.620 RESID 21 (S): CA 57.500 57.500 58.194 -0.694 RESID 21 (S): CB 63.852 63.852 63.633 0.220 RESID 21 (S): H 7.068 7.068 7.502 -0.434 RESID 22 (S): N 111.723 111.723 115.747 -4.024 RESID 22 (S): HA 4.099 4.099 4.148 -0.049 RESID 22 (S): C 170.369 170.369 173.008 -2.639 RESID 22 (S): CA 59.140 59.140 59.764 -0.624 RESID 22 (S): CB 61.339 61.339 61.274 0.065 RESID 22 (S): H 8.113 8.113 8.231 -0.118 RESID 23 (L): N 115.988 115.988 118.978 -2.990 RESID 23 (L): HA 4.898 4.898 4.903 -0.005 RESID 23 (L): C 173.712 173.712 175.604 -1.892 RESID 23 (L): CA 53.083 53.083 53.378 -0.295 RESID 23 (L): CB 46.062 46.062 45.142 0.920 RESID 23 (L): H 7.111 7.111 7.598 -0.487 RESID 24 (A): N 119.898 119.898 120.800 -0.902 RESID 24 (A): HA 4.466 4.466 4.654 -0.188 RESID 24 (A): C 173.491 173.491 174.712 -1.221 RESID 24 (A): CA 51.167 51.167 51.772 -0.605 RESID 24 (A): CB 23.237 23.237 21.683 1.554 RESID 24 (A): H 8.904 8.904 7.805 1.099 RESID 25 (C): N 122.945 122.945 121.182 1.763 RESID 25 (C): HA 4.452 4.452 5.001 -0.549 RESID 25 (C): C 171.574 171.574 175.248 -3.674 RESID 25 (C): CA 56.132 56.132 57.662 -1.530 RESID 25 (C): CB 39.179 39.179 26.547 12.632 RESID 25 (C): H 9.847 9.847 8.719 1.128 RESID 26 (S): N 122.285 122.285 123.305 -1.020 RESID 26 (S): HA 4.543 4.543 4.729 -0.186 RESID 26 (S): CA 57.773 57.773 57.448 0.325 RESID 26 (S): CB 63.789 63.789 66.055 -2.266 RESID 26 (S): H 7.791 7.791 8.349 -0.558 RESID 27 (T): N 122.390 122.390 121.553 0.837 RESID 27 (T): HA 3.778 3.778 4.267 -0.489 RESID 27 (T): C 172.781 172.781 175.004 -2.223 RESID 27 (T): CA 65.390 65.390 64.370 1.020 RESID 27 (T): CB 68.458 68.458 68.584 -0.126 RESID 27 (T): H 8.874 8.874 8.638 0.236 RESID 28 (K): N 118.883 118.883 121.498 -2.615 RESID 28 (K): HA 4.031 4.031 4.146 -0.115 RESID 28 (K): C 174.613 174.613 176.787 -2.174 RESID 28 (K): CA 57.799 57.799 58.377 -0.578 RESID 28 (K): CB 33.164 33.164 32.191 0.973 RESID 28 (K): H 7.609 7.609 7.996 -0.387 RESID 29 (H): N 113.398 113.398 114.740 -1.342 RESID 29 (H): HA 4.284 4.284 4.604 -0.320 RESID 29 (H): CA 55.586 55.586 55.584 0.002 RESID 29 (H): CB 29.062 29.062 30.781 -1.719 RESID 29 (H): H 7.450 7.450 8.023 -0.573 RESID 30 (K): N 116.344 116.344 119.057 -2.713 RESID 30 (K): HA 3.888 3.888 4.215 -0.327 RESID 30 (K): CA 57.500 57.500 57.343 0.157 RESID 30 (K): CB 29.609 29.609 30.627 -1.018 RESID 30 (K): H 8.261 8.261 8.430 -0.169 RESID 31 (W): N 117.766 117.766 114.910 2.856 RESID 31 (W): HA 5.477 5.477 5.023 0.454 RESID 31 (W): C 174.754 174.754 174.411 0.343 RESID 31 (W): CA 55.756 55.756 54.223 1.533 RESID 31 (W): CB 30.976 30.976 29.837 1.139 RESID 31 (W): H 8.483 8.483 7.762 0.721 RESID 32 (C): N 118.984 118.984 122.985 -4.001 RESID 32 (C): HA 4.747 4.747 4.332 0.415 RESID 32 (C): C 171.472 171.472 174.751 -3.279 RESID 32 (C): CA 54.733 54.733 59.205 -4.471 RESID 32 (C): CB 39.524 39.524 24.581 14.943 RESID 32 (C): H 8.474 8.474 8.407 0.067 RESID 33 (K): N 124.672 124.672 123.911 0.761 RESID 33 (K): HA 4.717 4.717 4.125 0.592 RESID 33 (K): C 172.236 172.236 175.457 -3.221 RESID 33 (K): CA 54.730 54.730 54.113 0.617 RESID 33 (K): CB 35.429 35.429 33.934 1.495 RESID 33 (K): H 9.027 9.027 8.384 0.643 RESID 34 (Y): N 120.102 120.102 122.859 -2.757 RESID 34 (Y): HA 4.878 4.878 4.548 0.330 RESID 34 (Y): C 174.034 174.034 176.834 -2.800 RESID 34 (Y): CA 59.262 59.262 58.562 0.700 RESID 34 (Y): CB 38.633 38.633 37.842 0.791 RESID 34 (Y): H 8.092 8.092 8.700 -0.608 RESID 35 (E): N 124.362 124.362 126.521 -2.159 RESID 35 (E): HA 4.462 4.462 4.334 0.128 RESID 35 (E): C 172.127 172.127 175.263 -3.136 RESID 35 (E): CA 56.267 56.267 57.293 -1.026 RESID 35 (E): CB 30.852 30.852 29.551 1.301 RESID 35 (E): H 8.754 8.754 8.554 0.200 N HA C CA CB H RESID 3 (C): -1.617 0.315 -1.814 -2.664 14.888 0.103 RESID 4 (L): -1.021 -0.273 -5.010 0.182 0.830 0.410 RESID 5 (G): -2.956 ----- -3.677 -0.971 ----- -0.302 RESID 6 (F): -3.799 -0.397 -1.838 1.157 0.349 -0.123 RESID 7 (G): -0.492 ----- -2.954 -0.045 ----- 1.269 RESID 8 (K): -0.467 -0.276 -2.192 0.391 -1.605 0.069 RESID 9 (S): -0.708 -0.294 -3.822 ----- 0.455 0.005 RESID 10 (C): -1.947 0.069 -4.933 -1.943 15.632 -0.125 RESID 11 (N): 0.594 -0.067 ----- -1.288 -1.115 0.505 RESID 12 (P): ----- -0.598 -4.219 -0.022 -0.335 ----- RESID 13 (S): -2.103 0.164 -2.989 -0.709 0.406 -0.622 RESID 14 (N): 2.199 -0.262 -2.102 0.945 -1.272 -0.203 RESID 15 (D): 3.187 -0.395 -0.446 0.941 0.831 0.696 RESID 16 (Q): 5.298 0.071 -0.121 -0.115 -0.724 -0.424 RESID 17 (C): 3.390 0.148 -0.927 -1.282 8.136 1.114 RESID 18 (C): -3.868 0.020 -3.274 -3.815 15.404 0.606 RESID 19 (K): 5.333 0.233 -0.757 -0.430 -0.864 0.370 RESID 20 (S): 1.250 0.050 -2.453 -0.466 -0.308 0.283 RESID 21 (S): 1.238 0.242 -2.620 -0.694 0.220 -0.434 RESID 22 (S): -4.024 -0.049 -2.639 -0.624 0.065 -0.118 RESID 23 (L): -2.990 -0.005 -1.892 -0.295 0.920 -0.487 RESID 24 (A): -0.902 -0.188 -1.221 -0.605 1.554 1.099 RESID 25 (C): 1.763 -0.549 -3.674 -1.530 12.632 1.128 RESID 26 (S): -1.020 -0.186 ----- 0.325 -2.266 -0.558 RESID 27 (T): 0.837 -0.489 -2.223 1.020 -0.126 0.236 RESID 28 (K): -2.615 -0.115 -2.174 -0.578 0.973 -0.387 RESID 29 (H): -1.342 -0.320 ----- 0.002 -1.719 -0.573 RESID 30 (K): -2.713 -0.327 ----- 0.157 -1.018 -0.169 RESID 31 (W): 2.856 0.454 0.343 1.533 1.139 0.721 RESID 32 (C): -4.001 0.415 -3.279 -4.471 14.943 0.067 RESID 33 (K): 0.761 0.592 -3.221 0.617 1.495 0.643 RESID 34 (Y): -2.757 0.330 -2.800 0.700 0.791 -0.608 RESID 35 (E): -2.159 0.128 -3.136 -1.026 1.301 0.200 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 33 Average Difference: 0.517 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 36 Average Difference: 0.069 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 2.780 ppm Count: 30 Average Difference: 2.465 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 33 Average Difference: 0.476 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 6.074 ppm Count: 32 Average Difference: -2.569 +/- 5.593 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 33 Average Difference: -0.144 +/- 0.550 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 122.948 0.962 RESID 2 (A): HA 4.464 4.464 4.763 -0.299 RESID 2 (A): C 174.673 174.673 176.347 -1.674 RESID 2 (A): CA 52.168 52.168 52.049 0.119 RESID 2 (A): CB 19.690 19.690 18.307 1.383 RESID 2 (A): H 8.561 8.561 8.286 0.275 RESID 3 (C): N 117.207 117.207 118.968 -1.761 RESID 3 (C): HA 4.965 4.965 4.679 0.286 RESID 3 (C): C 170.808 170.808 172.697 -1.889 RESID 3 (C): CA 54.754 54.754 57.243 -2.489 RESID 3 (C): CB 44.067 44.067 29.366 14.701 RESID 3 (C): H 8.335 8.335 8.243 0.092 RESID 4 (L): N 121.828 121.828 122.744 -0.916 RESID 4 (L): HA 4.345 4.345 4.621 -0.276 RESID 4 (L): C 172.234 172.234 177.124 -4.890 RESID 4 (L): CA 54.223 54.223 54.054 0.168 RESID 4 (L): CB 44.578 44.578 43.950 0.628 RESID 4 (L): H 8.815 8.815 8.393 0.422 RESID 5 (G): N 107.508 107.508 110.187 -2.679 RESID 5 (G): C 169.768 169.768 173.402 -3.634 RESID 5 (G): CA 43.052 43.052 43.838 -0.786 RESID 5 (G): H 7.999 7.999 8.320 -0.321 RESID 6 (F): N 116.953 116.953 120.191 -3.238 RESID 6 (F): HA 3.619 3.619 4.019 -0.400 RESID 6 (F): C 174.967 174.967 176.724 -1.757 RESID 6 (F): CA 60.101 60.101 58.538 1.563 RESID 6 (F): CB 39.506 39.506 39.352 0.154 RESID 6 (F): H 8.392 8.392 8.400 -0.009 RESID 7 (G): N 115.074 115.074 115.002 0.072 RESID 7 (G): C 171.017 171.017 173.846 -2.829 RESID 7 (G): CA 44.844 44.844 44.882 -0.038 RESID 7 (G): H 8.645 8.645 7.386 1.259 RESID 8 (K): N 120.051 120.051 120.462 -0.411 RESID 8 (K): HA 4.313 4.313 4.609 -0.296 RESID 8 (K): C 173.878 173.878 176.062 -2.184 RESID 8 (K): CA 54.570 54.570 54.195 0.375 RESID 8 (K): CB 32.391 32.391 34.072 -1.681 RESID 8 (K): H 7.429 7.429 7.384 0.045 RESID 9 (S): N 117.004 117.004 117.234 -0.230 RESID 9 (S): HA 4.315 4.315 4.691 -0.376 RESID 9 (S): C 170.486 170.486 174.259 -3.773 RESID 9 (S): CB 63.355 63.355 62.931 0.424 RESID 9 (S): H 8.542 8.542 8.515 0.027 RESID 10 (C): N 119.238 119.238 121.552 -2.314 RESID 10 (C): HA 4.833 4.833 4.791 0.042 RESID 10 (C): C 168.106 168.106 173.599 -5.493 RESID 10 (C): CA 53.907 53.907 56.027 -2.120 RESID 10 (C): CB 45.841 45.841 30.425 15.416 RESID 10 (C): H 8.188 8.188 8.584 -0.396 RESID 11 (N): N 119.594 119.594 118.929 0.665 RESID 11 (N): HA 5.124 5.124 5.202 -0.078 RESID 11 (N): CA 48.476 48.476 49.566 -1.090 RESID 11 (N): CB 40.000 40.000 40.305 -0.305 RESID 11 (N): H 9.129 9.129 8.612 0.517 RESID 12 (P): HA 3.848 3.848 4.438 -0.590 RESID 12 (P): C 174.197 174.197 178.369 -4.172 RESID 12 (P): CA 64.689 64.689 64.668 0.021 RESID 12 (P): CB 31.883 31.883 32.197 -0.314 RESID 13 (S): N 110.351 110.351 112.753 -2.402 RESID 13 (S): HA 4.394 4.394 4.238 0.156 RESID 13 (S): C 170.980 170.980 173.951 -2.971 RESID 13 (S): CA 59.326 59.326 60.090 -0.764 RESID 13 (S): CB 63.380 63.380 62.987 0.393 RESID 13 (S): H 7.785 7.785 8.426 -0.641 RESID 14 (N): N 120.660 120.660 118.336 2.324 RESID 14 (N): HA 4.638 4.638 4.903 -0.265 RESID 14 (N): C 171.412 171.412 173.445 -2.033 RESID 14 (N): CA 52.806 52.806 51.829 0.977 RESID 14 (N): CB 37.810 37.810 39.237 -1.427 RESID 14 (N): H 7.613 7.613 7.753 -0.140 RESID 15 (D): N 124.062 124.062 121.445 2.617 RESID 15 (D): HA 4.110 4.110 4.510 -0.400 RESID 15 (D): C 174.918 174.918 175.575 -0.657 RESID 15 (D): CA 55.774 55.774 54.832 0.942 RESID 15 (D): CB 41.360 41.360 40.600 0.760 RESID 15 (D): H 8.695 8.695 8.043 0.652 RESID 16 (Q): N 127.008 127.008 122.681 4.327 RESID 16 (Q): HA 4.613 4.613 4.551 0.062 RESID 16 (Q): C 173.874 173.874 174.356 -0.482 RESID 16 (Q): CA 54.522 54.522 55.009 -0.487 RESID 16 (Q): CB 28.327 28.327 29.570 -1.243 RESID 16 (Q): H 8.041 8.041 8.551 -0.510 RESID 17 (C): N 122.234 122.234 119.006 3.228 RESID 17 (C): HA 4.983 4.983 4.814 0.169 RESID 17 (C): C 173.908 173.908 174.896 -0.988 RESID 17 (C): CA 56.486 56.486 57.751 -1.265 RESID 17 (C): CB 38.906 38.906 30.572 8.334 RESID 17 (C): H 9.314 9.314 8.175 1.139 RESID 18 (C): N 118.883 118.883 122.717 -3.834 RESID 18 (C): HA 4.608 4.608 4.540 0.068 RESID 18 (C): C 172.722 172.722 176.063 -3.341 RESID 18 (C): CA 55.521 55.521 58.944 -3.423 RESID 18 (C): CB 41.367 41.367 25.863 15.504 RESID 18 (C): H 9.192 9.192 8.611 0.581 RESID 19 (K): N 131.730 131.730 126.734 4.996 RESID 19 (K): HA 4.332 4.332 4.060 0.272 RESID 19 (K): C 177.997 177.997 178.802 -0.805 RESID 19 (K): CA 58.426 58.426 58.786 -0.360 RESID 19 (K): CB 31.319 31.319 32.030 -0.711 RESID 19 (K): H 8.890 8.890 8.399 0.491 RESID 20 (S): N 115.887 115.887 114.444 1.443 RESID 20 (S): HA 4.334 4.334 4.298 0.036 RESID 20 (S): C 172.946 172.946 175.385 -2.439 RESID 20 (S): CA 60.311 60.311 60.647 -0.336 RESID 20 (S): CB 62.327 62.327 62.386 -0.059 RESID 20 (S): H 8.856 8.856 8.635 0.221 RESID 21 (S): N 116.191 116.191 115.984 0.207 RESID 21 (S): HA 4.833 4.833 4.639 0.194 RESID 21 (S): C 170.505 170.505 172.944 -2.439 RESID 21 (S): CA 57.500 57.500 58.186 -0.686 RESID 21 (S): CB 63.852 63.852 63.597 0.255 RESID 21 (S): H 7.068 7.068 7.515 -0.447 RESID 22 (S): N 111.723 111.723 115.609 -3.886 RESID 22 (S): HA 4.099 4.099 4.105 -0.006 RESID 22 (S): C 170.369 170.369 172.834 -2.465 RESID 22 (S): CA 59.140 59.140 59.807 -0.667 RESID 22 (S): CB 61.339 61.339 61.335 0.004 RESID 22 (S): H 8.113 8.113 8.289 -0.176 RESID 23 (L): N 115.988 115.988 118.943 -2.955 RESID 23 (L): HA 4.898 4.898 4.948 -0.050 RESID 23 (L): C 173.712 173.712 175.570 -1.858 RESID 23 (L): CA 53.083 53.083 53.386 -0.303 RESID 23 (L): CB 46.062 46.062 45.365 0.697 RESID 23 (L): H 7.111 7.111 7.504 -0.393 RESID 24 (A): N 119.898 119.898 121.083 -1.185 RESID 24 (A): HA 4.466 4.466 4.568 -0.102 RESID 24 (A): C 173.491 173.491 174.828 -1.337 RESID 24 (A): CA 51.167 51.167 51.722 -0.555 RESID 24 (A): CB 23.237 23.237 21.755 1.482 RESID 24 (A): H 8.904 8.904 7.935 0.969 RESID 25 (C): N 122.945 122.945 121.545 1.400 RESID 25 (C): HA 4.452 4.452 5.087 -0.635 RESID 25 (C): C 171.574 171.574 175.090 -3.516 RESID 25 (C): CA 56.132 56.132 57.756 -1.624 RESID 25 (C): CB 39.179 39.179 26.512 12.667 RESID 25 (C): H 9.847 9.847 8.641 1.206 RESID 26 (S): N 122.285 122.285 122.668 -0.383 RESID 26 (S): HA 4.543 4.543 4.768 -0.225 RESID 26 (S): CA 57.773 57.773 57.703 0.070 RESID 26 (S): CB 63.789 63.789 65.621 -1.832 RESID 26 (S): H 7.791 7.791 8.298 -0.507 RESID 27 (T): N 122.390 122.390 120.868 1.522 RESID 27 (T): HA 3.778 3.778 4.242 -0.464 RESID 27 (T): C 172.781 172.781 175.027 -2.246 RESID 27 (T): CA 65.390 65.390 64.655 0.735 RESID 27 (T): CB 68.458 68.458 68.831 -0.373 RESID 27 (T): H 8.874 8.874 8.660 0.214 RESID 28 (K): N 118.883 118.883 121.713 -2.830 RESID 28 (K): HA 4.031 4.031 4.127 -0.096 RESID 28 (K): C 174.613 174.613 176.659 -2.046 RESID 28 (K): CA 57.799 57.799 58.450 -0.651 RESID 28 (K): CB 33.164 33.164 32.216 0.948 RESID 28 (K): H 7.609 7.609 8.027 -0.418 RESID 29 (H): N 113.398 113.398 115.051 -1.653 RESID 29 (H): HA 4.284 4.284 4.595 -0.311 RESID 29 (H): CA 55.586 55.586 55.605 -0.019 RESID 29 (H): CB 29.062 29.062 30.666 -1.603 RESID 29 (H): H 7.450 7.450 8.008 -0.558 RESID 30 (K): N 116.344 116.344 118.999 -2.655 RESID 30 (K): HA 3.888 3.888 4.216 -0.328 RESID 30 (K): CA 57.500 57.500 57.336 0.165 RESID 30 (K): CB 29.609 29.609 30.634 -1.025 RESID 30 (K): H 8.261 8.261 8.429 -0.168 RESID 31 (W): N 117.766 117.766 114.955 2.811 RESID 31 (W): HA 5.477 5.477 4.930 0.547 RESID 31 (W): C 174.754 174.754 174.159 0.595 RESID 31 (W): CA 55.756 55.756 54.342 1.414 RESID 31 (W): CB 30.976 30.976 29.849 1.127 RESID 31 (W): H 8.483 8.483 7.736 0.747 RESID 32 (C): N 118.984 118.984 122.746 -3.762 RESID 32 (C): HA 4.747 4.747 4.368 0.379 RESID 32 (C): C 171.472 171.472 174.638 -3.166 RESID 32 (C): CA 54.733 54.733 59.090 -4.357 RESID 32 (C): CB 39.524 39.524 24.662 14.862 RESID 32 (C): H 8.474 8.474 8.384 0.090 RESID 33 (K): N 124.672 124.672 123.892 0.780 RESID 33 (K): HA 4.717 4.717 4.135 0.582 RESID 33 (K): C 172.236 172.236 175.443 -3.207 RESID 33 (K): CA 54.730 54.730 54.081 0.649 RESID 33 (K): CB 35.429 35.429 33.968 1.461 RESID 33 (K): H 9.027 9.027 8.390 0.637 RESID 34 (Y): N 120.102 120.102 122.886 -2.784 RESID 34 (Y): HA 4.878 4.878 4.547 0.331 RESID 34 (Y): C 174.034 174.034 176.844 -2.810 RESID 34 (Y): CA 59.262 59.262 58.558 0.704 RESID 34 (Y): CB 38.633 38.633 37.891 0.742 RESID 34 (Y): H 8.092 8.092 8.711 -0.619 RESID 35 (E): N 124.362 124.362 125.623 -1.261 RESID 35 (E): HA 4.462 4.462 4.383 0.079 RESID 35 (E): C 172.127 172.127 175.328 -3.201 RESID 35 (E): CA 56.267 56.267 56.873 -0.606 RESID 35 (E): CB 30.852 30.852 29.372 1.480 RESID 35 (E): H 8.754 8.754 8.632 0.122 N HA C CA CB H RESID 3 (C): -1.761 0.286 -1.889 -2.489 14.701 0.092 RESID 4 (L): -0.916 -0.276 -4.890 0.168 0.628 0.422 RESID 5 (G): -2.679 ----- -3.634 -0.786 ----- -0.321 RESID 6 (F): -3.238 -0.400 -1.757 1.563 0.154 -0.009 RESID 7 (G): 0.072 ----- -2.829 -0.038 ----- 1.259 RESID 8 (K): -0.411 -0.296 -2.184 0.375 -1.681 0.045 RESID 9 (S): -0.230 -0.376 -3.773 ----- 0.424 0.027 RESID 10 (C): -2.314 0.042 -5.493 -2.120 15.416 -0.396 RESID 11 (N): 0.665 -0.078 ----- -1.090 -0.305 0.517 RESID 12 (P): ----- -0.590 -4.172 0.021 -0.314 ----- RESID 13 (S): -2.402 0.156 -2.971 -0.764 0.393 -0.641 RESID 14 (N): 2.324 -0.265 -2.033 0.977 -1.427 -0.140 RESID 15 (D): 2.617 -0.400 -0.657 0.942 0.760 0.652 RESID 16 (Q): 4.327 0.062 -0.482 -0.487 -1.243 -0.510 RESID 17 (C): 3.228 0.169 -0.988 -1.265 8.334 1.139 RESID 18 (C): -3.834 0.068 -3.341 -3.423 15.504 0.581 RESID 19 (K): 4.996 0.272 -0.805 -0.360 -0.711 0.491 RESID 20 (S): 1.443 0.036 -2.439 -0.336 -0.059 0.221 RESID 21 (S): 0.207 0.194 -2.439 -0.686 0.255 -0.447 RESID 22 (S): -3.886 -0.006 -2.465 -0.667 0.004 -0.176 RESID 23 (L): -2.955 -0.050 -1.858 -0.303 0.697 -0.393 RESID 24 (A): -1.185 -0.102 -1.337 -0.555 1.482 0.969 RESID 25 (C): 1.400 -0.635 -3.516 -1.624 12.667 1.206 RESID 26 (S): -0.383 -0.225 ----- 0.070 -1.832 -0.507 RESID 27 (T): 1.522 -0.464 -2.246 0.735 -0.373 0.214 RESID 28 (K): -2.830 -0.096 -2.046 -0.651 0.948 -0.418 RESID 29 (H): -1.653 -0.311 ----- -0.019 -1.603 -0.558 RESID 30 (K): -2.655 -0.328 ----- 0.165 -1.025 -0.168 RESID 31 (W): 2.811 0.547 0.595 1.414 1.127 0.747 RESID 32 (C): -3.762 0.379 -3.166 -4.357 14.862 0.090 RESID 33 (K): 0.780 0.582 -3.207 0.649 1.461 0.637 RESID 34 (Y): -2.784 0.331 -2.810 0.704 0.742 -0.619 RESID 35 (E): -1.261 0.079 -3.201 -0.606 1.480 0.122 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 33 Average Difference: 0.418 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 36 Average Difference: 0.065 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 2.776 ppm Count: 30 Average Difference: 2.457 +/- 1.314 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 33 Average Difference: 0.446 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 6.052 ppm Count: 32 Average Difference: -2.589 +/- 5.558 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 33 Average Difference: -0.133 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.910 123.910 125.302 -1.392 RESID 2 (A): HA 4.464 4.464 4.771 -0.307 RESID 2 (A): C 174.673 174.673 176.313 -1.640 RESID 2 (A): CA 52.168 52.168 52.208 -0.040 RESID 2 (A): CB 19.690 19.690 19.187 0.503 RESID 2 (A): H 8.561 8.561 8.449 0.112 RESID 3 (C): N 117.207 117.207 118.822 -1.615 RESID 3 (C): HA 4.965 4.965 4.646 0.319 RESID 3 (C): C 170.808 170.808 172.669 -1.861 RESID 3 (C): CA 54.754 54.754 57.321 -2.567 RESID 3 (C): CB 44.067 44.067 29.195 14.872 RESID 3 (C): H 8.335 8.335 8.140 0.195 RESID 4 (L): N 121.828 121.828 122.800 -0.972 RESID 4 (L): HA 4.345 4.345 4.613 -0.268 RESID 4 (L): C 172.234 172.234 177.216 -4.982 RESID 4 (L): CA 54.223 54.223 54.057 0.166 RESID 4 (L): CB 44.578 44.578 43.795 0.783 RESID 4 (L): H 8.815 8.815 8.393 0.422 RESID 5 (G): N 107.508 107.508 110.439 -2.931 RESID 5 (G): C 169.768 169.768 173.398 -3.630 RESID 5 (G): CA 43.052 43.052 43.948 -0.896 RESID 5 (G): H 7.999 7.999 8.307 -0.308 RESID 6 (F): N 116.953 116.953 120.412 -3.459 RESID 6 (F): HA 3.619 3.619 3.971 -0.352 RESID 6 (F): C 174.967 174.967 176.625 -1.658 RESID 6 (F): CA 60.101 60.101 58.851 1.250 RESID 6 (F): CB 39.506 39.506 39.092 0.414 RESID 6 (F): H 8.392 8.392 8.463 -0.071 RESID 7 (G): N 115.074 115.074 114.806 0.268 RESID 7 (G): C 171.017 171.017 173.860 -2.843 RESID 7 (G): CA 44.844 44.844 44.844 -0.000 RESID 7 (G): H 8.645 8.645 7.357 1.288 RESID 8 (K): N 120.051 120.051 120.465 -0.414 RESID 8 (K): HA 4.313 4.313 4.616 -0.303 RESID 8 (K): C 173.878 173.878 176.025 -2.147 RESID 8 (K): CA 54.570 54.570 54.124 0.446 RESID 8 (K): CB 32.391 32.391 34.126 -1.734 RESID 8 (K): H 7.429 7.429 7.374 0.055 RESID 9 (S): N 117.004 117.004 117.549 -0.545 RESID 9 (S): HA 4.315 4.315 4.662 -0.347 RESID 9 (S): C 170.486 170.486 174.285 -3.799 RESID 9 (S): CB 63.355 63.355 62.917 0.438 RESID 9 (S): H 8.542 8.542 8.529 0.013 RESID 10 (C): N 119.238 119.238 121.009 -1.771 RESID 10 (C): HA 4.833 4.833 4.768 0.065 RESID 10 (C): C 168.106 168.106 173.000 -4.894 RESID 10 (C): CA 53.907 53.907 55.903 -1.996 RESID 10 (C): CB 45.841 45.841 30.219 15.622 RESID 10 (C): H 8.188 8.188 8.373 -0.185 RESID 11 (N): N 119.594 119.594 118.932 0.662 RESID 11 (N): HA 5.124 5.124 5.191 -0.067 RESID 11 (N): CA 48.476 48.476 49.756 -1.280 RESID 11 (N): CB 40.000 40.000 41.065 -1.065 RESID 11 (N): H 9.129 9.129 8.617 0.512 RESID 12 (P): HA 3.848 3.848 4.474 -0.626 RESID 12 (P): C 174.197 174.197 178.313 -4.116 RESID 12 (P): CA 64.689 64.689 65.000 -0.311 RESID 12 (P): CB 31.883 31.883 32.242 -0.360 RESID 13 (S): N 110.351 110.351 112.572 -2.221 RESID 13 (S): HA 4.394 4.394 4.249 0.145 RESID 13 (S): C 170.980 170.980 174.167 -3.187 RESID 13 (S): CA 59.326 59.326 59.963 -0.637 RESID 13 (S): CB 63.380 63.380 63.140 0.240 RESID 13 (S): H 7.785 7.785 8.403 -0.618 RESID 14 (N): N 120.660 120.660 117.936 2.724 RESID 14 (N): HA 4.638 4.638 4.853 -0.215 RESID 14 (N): C 171.412 171.412 173.484 -2.072 RESID 14 (N): CA 52.806 52.806 52.082 0.724 RESID 14 (N): CB 37.810 37.810 39.305 -1.495 RESID 14 (N): H 7.613 7.613 7.822 -0.209 RESID 15 (D): N 124.062 124.062 121.443 2.619 RESID 15 (D): HA 4.110 4.110 4.546 -0.436 RESID 15 (D): C 174.918 174.918 175.670 -0.752 RESID 15 (D): CA 55.774 55.774 54.762 1.012 RESID 15 (D): CB 41.360 41.360 40.510 0.850 RESID 15 (D): H 8.695 8.695 8.045 0.650 RESID 16 (Q): N 127.008 127.008 123.336 3.672 RESID 16 (Q): HA 4.613 4.613 4.531 0.082 RESID 16 (Q): C 173.874 173.874 174.364 -0.490 RESID 16 (Q): CA 54.522 54.522 55.180 -0.658 RESID 16 (Q): CB 28.327 28.327 29.700 -1.373 RESID 16 (Q): H 8.041 8.041 8.610 -0.569 RESID 17 (C): N 122.234 122.234 119.058 3.176 RESID 17 (C): HA 4.983 4.983 4.810 0.173 RESID 17 (C): C 173.908 173.908 174.847 -0.939 RESID 17 (C): CA 56.486 56.486 57.731 -1.245 RESID 17 (C): CB 38.906 38.906 30.491 8.415 RESID 17 (C): H 9.314 9.314 8.128 1.186 RESID 18 (C): N 118.883 118.883 122.649 -3.766 RESID 18 (C): HA 4.608 4.608 4.525 0.083 RESID 18 (C): C 172.722 172.722 176.009 -3.287 RESID 18 (C): CA 55.521 55.521 59.143 -3.622 RESID 18 (C): CB 41.367 41.367 26.251 15.116 RESID 18 (C): H 9.192 9.192 8.576 0.616 RESID 19 (K): N 131.730 131.730 126.515 5.215 RESID 19 (K): HA 4.332 4.332 4.112 0.220 RESID 19 (K): C 177.997 177.997 178.842 -0.845 RESID 19 (K): CA 58.426 58.426 58.919 -0.493 RESID 19 (K): CB 31.319 31.319 32.248 -0.929 RESID 19 (K): H 8.890 8.890 8.592 0.298 RESID 20 (S): N 115.887 115.887 114.711 1.176 RESID 20 (S): HA 4.334 4.334 4.238 0.096 RESID 20 (S): C 172.946 172.946 175.334 -2.388 RESID 20 (S): CA 60.311 60.311 60.718 -0.407 RESID 20 (S): CB 62.327 62.327 62.901 -0.574 RESID 20 (S): H 8.856 8.856 8.742 0.114 RESID 21 (S): N 116.191 116.191 114.423 1.768 RESID 21 (S): HA 4.833 4.833 4.654 0.179 RESID 21 (S): C 170.505 170.505 173.308 -2.803 RESID 21 (S): CA 57.500 57.500 57.889 -0.389 RESID 21 (S): CB 63.852 63.852 63.357 0.495 RESID 21 (S): H 7.068 7.068 7.599 -0.531 RESID 22 (S): N 111.723 111.723 115.616 -3.893 RESID 22 (S): HA 4.099 4.099 4.121 -0.022 RESID 22 (S): C 170.369 170.369 173.110 -2.741 RESID 22 (S): CA 59.140 59.140 59.758 -0.619 RESID 22 (S): CB 61.339 61.339 61.425 -0.085 RESID 22 (S): H 8.113 8.113 8.204 -0.091 RESID 23 (L): N 115.988 115.988 118.522 -2.534 RESID 23 (L): HA 4.898 4.898 4.913 -0.015 RESID 23 (L): C 173.712 173.712 175.662 -1.950 RESID 23 (L): CA 53.083 53.083 53.306 -0.223 RESID 23 (L): CB 46.062 46.062 45.612 0.450 RESID 23 (L): H 7.111 7.111 7.560 -0.449 RESID 24 (A): N 119.898 119.898 120.820 -0.922 RESID 24 (A): HA 4.466 4.466 4.654 -0.188 RESID 24 (A): C 173.491 173.491 174.715 -1.224 RESID 24 (A): CA 51.167 51.167 51.761 -0.594 RESID 24 (A): CB 23.237 23.237 21.640 1.597 RESID 24 (A): H 8.904 8.904 7.798 1.106 RESID 25 (C): N 122.945 122.945 121.122 1.823 RESID 25 (C): HA 4.452 4.452 4.950 -0.498 RESID 25 (C): C 171.574 171.574 175.186 -3.612 RESID 25 (C): CA 56.132 56.132 57.665 -1.533 RESID 25 (C): CB 39.179 39.179 26.598 12.581 RESID 25 (C): H 9.847 9.847 8.684 1.163 RESID 26 (S): N 122.285 122.285 122.918 -0.633 RESID 26 (S): HA 4.543 4.543 4.725 -0.182 RESID 26 (S): CA 57.773 57.773 57.089 0.684 RESID 26 (S): CB 63.789 63.789 65.762 -1.973 RESID 26 (S): H 7.791 7.791 8.415 -0.624 RESID 27 (T): N 122.390 122.390 121.181 1.209 RESID 27 (T): HA 3.778 3.778 4.198 -0.420 RESID 27 (T): C 172.781 172.781 174.967 -2.186 RESID 27 (T): CA 65.390 65.390 64.518 0.872 RESID 27 (T): CB 68.458 68.458 68.832 -0.374 RESID 27 (T): H 8.874 8.874 8.711 0.163 RESID 28 (K): N 118.883 118.883 121.649 -2.766 RESID 28 (K): HA 4.031 4.031 4.126 -0.095 RESID 28 (K): C 174.613 174.613 176.802 -2.189 RESID 28 (K): CA 57.799 57.799 58.242 -0.443 RESID 28 (K): CB 33.164 33.164 32.234 0.930 RESID 28 (K): H 7.609 7.609 7.981 -0.372 RESID 29 (H): N 113.398 113.398 115.430 -2.032 RESID 29 (H): HA 4.284 4.284 4.603 -0.319 RESID 29 (H): CA 55.586 55.586 55.653 -0.067 RESID 29 (H): CB 29.062 29.062 30.416 -1.354 RESID 29 (H): H 7.450 7.450 7.939 -0.489 RESID 30 (K): N 116.344 116.344 118.907 -2.563 RESID 30 (K): HA 3.888 3.888 4.217 -0.329 RESID 30 (K): CA 57.500 57.500 57.327 0.173 RESID 30 (K): CB 29.609 29.609 30.695 -1.086 RESID 30 (K): H 8.261 8.261 8.420 -0.159 RESID 31 (W): N 117.766 117.766 114.903 2.863 RESID 31 (W): HA 5.477 5.477 4.994 0.483 RESID 31 (W): C 174.754 174.754 174.316 0.438 RESID 31 (W): CA 55.756 55.756 54.321 1.435 RESID 31 (W): CB 30.976 30.976 29.770 1.206 RESID 31 (W): H 8.483 8.483 7.685 0.798 RESID 32 (C): N 118.984 118.984 123.149 -4.165 RESID 32 (C): HA 4.747 4.747 4.417 0.330 RESID 32 (C): C 171.472 171.472 174.689 -3.217 RESID 32 (C): CA 54.733 54.733 59.206 -4.473 RESID 32 (C): CB 39.524 39.524 24.598 14.926 RESID 32 (C): H 8.474 8.474 8.392 0.082 RESID 33 (K): N 124.672 124.672 123.911 0.761 RESID 33 (K): HA 4.717 4.717 4.119 0.598 RESID 33 (K): C 172.236 172.236 175.458 -3.222 RESID 33 (K): CA 54.730 54.730 54.062 0.668 RESID 33 (K): CB 35.429 35.429 33.987 1.442 RESID 33 (K): H 9.027 9.027 8.183 0.844 RESID 34 (Y): N 120.102 120.102 122.953 -2.851 RESID 34 (Y): HA 4.878 4.878 4.548 0.330 RESID 34 (Y): C 174.034 174.034 176.843 -2.809 RESID 34 (Y): CA 59.262 59.262 58.667 0.595 RESID 34 (Y): CB 38.633 38.633 37.877 0.756 RESID 34 (Y): H 8.092 8.092 8.720 -0.628 RESID 35 (E): N 124.362 124.362 126.280 -1.918 RESID 35 (E): HA 4.462 4.462 4.421 0.041 RESID 35 (E): C 172.127 172.127 175.201 -3.074 RESID 35 (E): CA 56.267 56.267 56.773 -0.506 RESID 35 (E): CB 30.852 30.852 30.098 0.754 RESID 35 (E): H 8.754 8.754 8.561 0.193 N HA C CA CB H RESID 3 (C): -1.615 0.319 -1.861 -2.567 14.872 0.195 RESID 4 (L): -0.972 -0.268 -4.982 0.166 0.783 0.422 RESID 5 (G): -2.931 ----- -3.630 -0.896 ----- -0.308 RESID 6 (F): -3.459 -0.352 -1.658 1.250 0.414 -0.071 RESID 7 (G): 0.268 ----- -2.843 -0.000 ----- 1.288 RESID 8 (K): -0.414 -0.303 -2.147 0.446 -1.734 0.055 RESID 9 (S): -0.545 -0.347 -3.799 ----- 0.438 0.013 RESID 10 (C): -1.771 0.065 -4.894 -1.996 15.622 -0.185 RESID 11 (N): 0.662 -0.067 ----- -1.280 -1.065 0.512 RESID 12 (P): ----- -0.626 -4.116 -0.311 -0.360 ----- RESID 13 (S): -2.221 0.145 -3.187 -0.637 0.240 -0.618 RESID 14 (N): 2.724 -0.215 -2.072 0.724 -1.495 -0.209 RESID 15 (D): 2.619 -0.436 -0.752 1.012 0.850 0.650 RESID 16 (Q): 3.672 0.082 -0.490 -0.658 -1.373 -0.569 RESID 17 (C): 3.176 0.173 -0.939 -1.245 8.415 1.186 RESID 18 (C): -3.766 0.083 -3.287 -3.622 15.116 0.616 RESID 19 (K): 5.215 0.220 -0.845 -0.493 -0.929 0.298 RESID 20 (S): 1.176 0.096 -2.388 -0.407 -0.574 0.114 RESID 21 (S): 1.768 0.179 -2.803 -0.389 0.495 -0.531 RESID 22 (S): -3.893 -0.022 -2.741 -0.619 -0.085 -0.091 RESID 23 (L): -2.534 -0.015 -1.950 -0.223 0.450 -0.449 RESID 24 (A): -0.922 -0.188 -1.224 -0.594 1.597 1.106 RESID 25 (C): 1.823 -0.498 -3.612 -1.533 12.581 1.163 RESID 26 (S): -0.633 -0.182 ----- 0.684 -1.973 -0.624 RESID 27 (T): 1.209 -0.420 -2.186 0.872 -0.374 0.163 RESID 28 (K): -2.766 -0.095 -2.189 -0.443 0.930 -0.372 RESID 29 (H): -2.032 -0.319 ----- -0.067 -1.354 -0.489 RESID 30 (K): -2.563 -0.329 ----- 0.173 -1.086 -0.159 RESID 31 (W): 2.863 0.483 0.438 1.435 1.206 0.798 RESID 32 (C): -4.165 0.330 -3.217 -4.473 14.926 0.082 RESID 33 (K): 0.761 0.598 -3.222 0.668 1.442 0.844 RESID 34 (Y): -2.851 0.330 -2.809 0.595 0.756 -0.628 RESID 35 (E): -1.918 0.041 -3.074 -0.506 0.754 0.193 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 33 Average Difference: 0.467 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 36 Average Difference: 0.064 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 2.768 ppm Count: 30 Average Difference: 2.471 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 33 Average Difference: 0.454 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 6.054 ppm Count: 32 Average Difference: -2.500 +/- 5.602 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 33 Average Difference: -0.136 +/- 0.570 ppm