For BMRB entry 19218: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 115.258 0.878 RESID 10 (S): HA 4.238 4.238 4.034 0.204 RESID 10 (S): CA 59.536 59.536 61.094 -1.558 RESID 10 (S): CB 62.858 62.858 61.955 0.903 RESID 10 (S): H 8.600 8.600 8.490 0.110 RESID 11 (A): N 125.978 125.978 123.795 2.183 RESID 11 (A): HA 4.124 4.124 4.050 0.074 RESID 11 (A): CA 54.294 54.294 54.895 -0.601 RESID 11 (A): CB 18.453 18.453 18.649 -0.196 RESID 11 (A): H 8.301 8.301 8.168 0.133 RESID 12 (F): N 116.204 116.204 116.801 -0.597 RESID 12 (F): HA 3.643 3.643 4.547 -0.904 RESID 12 (F): CA 60.691 60.691 59.914 0.777 RESID 12 (F): CB 38.510 38.510 39.258 -0.748 RESID 12 (F): H 7.521 7.521 7.943 -0.422 RESID 13 (V): N 119.293 119.293 121.257 -1.964 RESID 13 (V): HA 3.361 3.361 3.597 -0.236 RESID 13 (V): CA 67.107 67.107 66.768 0.339 RESID 13 (V): CB 31.468 31.468 31.408 0.060 RESID 13 (V): H 7.693 7.693 7.976 -0.283 RESID 14 (T): N 114.423 114.423 115.524 -1.101 RESID 14 (T): HA 3.949 3.949 4.233 -0.284 RESID 14 (T): CA 66.076 66.076 66.484 -0.408 RESID 14 (T): CB 68.449 68.449 68.551 -0.102 RESID 14 (T): H 7.902 7.902 8.378 -0.476 RESID 15 (K): N 120.738 120.738 120.665 0.073 RESID 15 (K): HA 4.166 4.166 3.887 0.279 RESID 15 (K): CA 58.584 58.584 59.310 -0.726 RESID 15 (K): CB 32.325 32.325 31.897 0.428 RESID 15 (K): H 7.738 7.738 8.012 -0.274 RESID 16 (A): N 123.499 123.499 121.890 1.609 RESID 16 (A): HA 3.867 3.867 3.997 -0.130 RESID 16 (A): CA 55.804 55.804 55.060 0.744 RESID 16 (A): CB 17.349 17.349 18.035 -0.686 RESID 16 (A): H 8.597 8.597 7.833 0.764 RESID 17 (E): N 115.381 115.381 118.557 -3.176 RESID 17 (E): HA 3.656 3.656 3.888 -0.232 RESID 17 (E): CA 59.350 59.350 59.532 -0.182 RESID 17 (E): CB 29.212 29.212 29.421 -0.209 RESID 17 (E): H 8.033 8.033 7.853 0.180 RESID 18 (E): N 118.231 118.231 118.321 -0.090 RESID 18 (E): HA 3.857 3.857 4.031 -0.174 RESID 18 (E): CA 59.105 59.105 58.709 0.396 RESID 18 (E): CB 29.236 29.236 29.385 -0.149 RESID 18 (E): H 7.884 7.884 7.569 0.315 RESID 19 (M): N 119.064 119.064 118.873 0.191 RESID 19 (M): HA 3.893 3.893 4.062 -0.169 RESID 19 (M): CA 60.090 60.090 57.623 2.467 RESID 19 (M): CB 33.764 33.764 32.510 1.254 RESID 19 (M): H 8.384 8.384 7.359 1.025 RESID 20 (I): N 111.356 111.356 114.651 -3.295 RESID 20 (I): HA 3.822 3.822 4.041 -0.219 RESID 20 (I): CA 63.650 63.650 63.290 0.360 RESID 20 (I): CB 36.558 36.558 37.147 -0.589 RESID 20 (I): H 7.472 7.472 7.636 -0.164 RESID 21 (K): N 119.838 119.838 120.563 -0.725 RESID 21 (K): HA 4.051 4.051 3.981 0.070 RESID 21 (K): CA 57.686 57.686 59.320 -1.634 RESID 21 (K): CB 32.295 32.295 32.261 0.034 RESID 21 (K): H 7.356 7.356 7.587 -0.231 RESID 22 (S): N 111.769 111.769 111.510 0.259 RESID 22 (S): HA 4.142 4.142 4.400 -0.258 RESID 22 (S): CA 59.093 59.093 59.517 -0.424 RESID 22 (S): CB 63.622 63.622 64.156 -0.534 RESID 22 (S): H 7.420 7.420 7.684 -0.264 RESID 23 (H): N 117.400 117.400 118.370 -0.970 RESID 23 (H): HA 5.082 5.082 4.713 0.369 RESID 23 (H): CA 51.899 51.899 53.401 -1.502 RESID 23 (H): CB 29.480 29.480 29.190 0.290 RESID 23 (H): H 6.849 6.849 7.791 -0.942 RESID 24 (P): HA 4.071 4.071 4.369 -0.298 RESID 24 (P): CA 64.797 64.797 64.298 0.499 RESID 24 (P): CB 31.703 31.703 32.257 -0.554 RESID 25 (Y): N 113.093 113.093 119.416 -6.323 RESID 25 (Y): HA 4.998 4.998 4.948 0.050 RESID 25 (Y): CA 55.989 55.989 57.302 -1.313 RESID 25 (Y): CB 38.525 38.525 36.919 1.605 RESID 25 (Y): H 7.830 7.830 8.212 -0.382 RESID 26 (F): N 127.175 127.175 121.428 5.747 RESID 26 (F): HA 5.315 5.315 5.921 -0.606 RESID 26 (F): CA 56.685 56.685 55.244 1.441 RESID 26 (F): CB 42.995 42.995 43.100 -0.105 RESID 26 (F): H 9.123 9.123 8.100 1.023 RESID 27 (Q): N 128.714 128.714 122.801 5.913 RESID 27 (Q): HA 5.340 5.340 5.063 0.277 RESID 27 (Q): CA 53.369 53.369 54.536 -1.167 RESID 27 (Q): CB 34.871 34.871 31.120 3.751 RESID 27 (Q): H 8.452 8.452 8.351 0.101 RESID 28 (L): N 130.057 130.057 128.339 1.718 RESID 28 (L): HA 4.428 4.428 4.616 -0.188 RESID 28 (L): CA 54.917 54.917 54.308 0.609 RESID 28 (L): CB 42.777 42.777 40.183 2.594 RESID 28 (L): H 8.725 8.725 8.383 0.342 RESID 29 (S): N 122.598 122.598 119.914 2.684 RESID 29 (S): HA 4.807 4.807 4.724 0.083 RESID 29 (S): CA 56.103 56.103 57.179 -1.076 RESID 29 (S): CB 68.677 68.677 66.323 2.354 RESID 29 (S): H 8.540 8.540 8.074 0.466 RESID 30 (A): N 121.919 121.919 121.646 0.273 RESID 30 (A): HA 4.511 4.511 4.665 -0.154 RESID 30 (A): CA 51.223 51.223 50.891 0.332 RESID 30 (A): CB 21.448 21.448 20.664 0.784 RESID 30 (A): H 7.215 7.215 8.283 -1.068 RESID 31 (S): N 121.144 121.144 114.754 6.390 RESID 31 (S): HA 3.721 3.721 4.516 -0.795 RESID 31 (S): CA 60.666 60.666 59.562 1.105 RESID 31 (S): CB 61.979 61.979 64.343 -2.364 RESID 31 (S): H 8.979 8.979 8.631 0.348 RESID 32 (W): N 113.811 113.811 122.159 -8.348 RESID 32 (W): HA 4.466 4.466 4.793 -0.327 RESID 32 (W): CA 54.110 54.110 56.753 -2.643 RESID 32 (W): CB 29.431 29.431 30.321 -0.890 RESID 32 (W): H 6.228 6.228 7.809 -1.581 RESID 33 (C): N 123.310 123.310 121.767 1.543 RESID 33 (C): HA 4.913 4.913 4.807 0.106 RESID 33 (C): CA 55.462 55.462 55.459 0.003 RESID 33 (C): CB 26.864 26.864 30.349 -3.485 RESID 33 (C): H 7.346 7.346 8.103 -0.757 RESID 34 (P): HA 4.292 4.292 4.142 0.150 RESID 34 (P): CA 65.541 65.541 65.215 0.326 RESID 34 (P): CB 32.213 32.213 31.861 0.352 RESID 35 (D): N 117.958 117.958 115.614 2.344 RESID 35 (D): HA 4.734 4.734 4.485 0.249 RESID 35 (D): CA 57.682 57.682 56.584 1.099 RESID 35 (D): CB 41.386 41.386 39.990 1.396 RESID 35 (D): H 7.757 7.757 8.578 -0.821 RESID 36 (C): N 117.708 117.708 119.820 -2.112 RESID 36 (C): HA 3.364 3.364 4.125 -0.761 RESID 36 (C): CA 62.714 62.714 61.699 1.015 RESID 36 (C): CB 27.050 27.050 27.618 -0.568 RESID 36 (C): H 7.621 7.621 7.791 -0.170 RESID 37 (V): N 122.173 122.173 117.592 4.581 RESID 37 (V): HA 3.551 3.551 3.571 -0.020 RESID 37 (V): CA 66.465 66.465 65.999 0.466 RESID 37 (V): CB 31.103 31.103 30.480 0.623 RESID 37 (V): H 7.400 7.400 8.019 -0.619 RESID 38 (Y): N 119.439 119.439 121.802 -2.363 RESID 38 (Y): HA 4.201 4.201 4.041 0.160 RESID 38 (Y): CA 60.196 60.196 61.608 -1.412 RESID 38 (Y): CB 37.129 37.129 38.170 -1.041 RESID 38 (Y): H 7.782 7.782 7.477 0.305 RESID 39 (A): N 123.137 123.137 120.475 2.662 RESID 39 (A): HA 2.836 2.836 3.616 -0.780 RESID 39 (A): CA 55.290 55.290 55.177 0.113 RESID 39 (A): CB 17.075 17.075 18.115 -1.040 RESID 39 (A): H 7.118 7.118 7.887 -0.769 RESID 40 (N): N 113.073 113.073 115.311 -2.238 RESID 40 (N): HA 4.434 4.434 4.504 -0.070 RESID 40 (N): CA 55.253 55.253 55.278 -0.025 RESID 40 (N): CB 36.739 36.739 38.133 -1.394 RESID 40 (N): H 7.954 7.954 8.511 -0.557 RESID 41 (S): N 118.672 118.672 116.906 1.766 RESID 41 (S): HA 4.166 4.166 4.257 -0.091 RESID 41 (S): CA 61.119 61.119 61.478 -0.359 RESID 41 (S): CB 62.321 62.321 62.950 -0.630 RESID 41 (S): H 8.097 8.097 7.754 0.343 RESID 42 (I): N 126.562 126.562 121.266 5.296 RESID 42 (I): HA 3.462 3.462 3.839 -0.377 RESID 42 (I): CA 62.316 62.316 63.820 -1.504 RESID 42 (I): CB 33.663 33.663 36.816 -3.153 RESID 42 (I): H 6.995 6.995 7.802 -0.807 N HA C CA CB H RESID 11 (A): 2.183 0.074 ----- -0.601 -0.196 0.133 RESID 12 (F): -0.597 -0.904 ----- 0.777 -0.748 -0.422 RESID 13 (V): -1.964 -0.236 ----- 0.339 0.060 -0.283 RESID 14 (T): -1.101 -0.284 ----- -0.408 -0.102 -0.476 RESID 15 (K): 0.073 0.279 ----- -0.726 0.428 -0.274 RESID 16 (A): 1.609 -0.130 ----- 0.744 -0.686 0.764 RESID 17 (E): -3.176 -0.232 ----- -0.182 -0.209 0.180 RESID 18 (E): -0.090 -0.174 ----- 0.396 -0.149 0.315 RESID 19 (M): 0.191 -0.169 ----- 2.467 1.254 1.025 RESID 20 (I): -3.295 -0.219 ----- 0.360 -0.589 -0.164 RESID 21 (K): -0.725 0.070 ----- -1.634 0.034 -0.231 RESID 22 (S): 0.259 -0.258 ----- -0.424 -0.534 -0.264 RESID 23 (H): -0.970 0.369 ----- -1.502 0.290 -0.942 RESID 24 (P): ----- -0.298 ----- 0.499 -0.554 ----- RESID 25 (Y): -6.323 0.050 ----- -1.313 1.605 -0.382 RESID 26 (F): 5.747 -0.606 ----- 1.441 -0.105 1.023 RESID 27 (Q): 5.913 0.277 ----- -1.167 3.751 0.101 RESID 28 (L): 1.718 -0.188 ----- 0.609 2.594 0.342 RESID 29 (S): 2.684 0.083 ----- -1.076 2.354 0.466 RESID 30 (A): 0.273 -0.154 ----- 0.332 0.784 -1.068 RESID 31 (S): 6.390 -0.795 ----- 1.105 -2.364 0.348 RESID 32 (W): -8.348 -0.327 ----- -2.643 -0.890 -1.581 RESID 33 (C): 1.543 0.106 ----- 0.003 -3.485 -0.757 RESID 34 (P): ----- 0.150 ----- 0.326 0.352 ----- RESID 35 (D): 2.344 0.249 ----- 1.099 1.396 -0.821 RESID 36 (C): -2.112 -0.761 ----- 1.015 -0.568 -0.170 RESID 37 (V): 4.581 -0.020 ----- 0.466 0.623 -0.619 RESID 38 (Y): -2.363 0.160 ----- -1.412 -1.041 0.305 RESID 39 (A): 2.662 -0.780 ----- 0.113 -1.040 -0.769 RESID 40 (N): -2.238 -0.070 ----- -0.025 -1.394 -0.557 RESID 41 (S): 1.766 -0.091 ----- -0.359 -0.630 0.343 RESID 42 (I): 5.296 -0.377 ----- -1.504 -3.153 -0.807 DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 31 Average Difference: -0.413 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 33 Average Difference: 0.152 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 33 Average Difference: 0.135 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 33 Average Difference: 0.061 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 31 Average Difference: 0.166 +/- 0.613 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 118.163 -2.027 RESID 10 (S): HA 4.238 4.238 4.288 -0.050 RESID 10 (S): CA 59.536 59.536 60.958 -1.422 RESID 10 (S): CB 62.858 62.858 62.760 0.098 RESID 10 (S): H 8.600 8.600 8.547 0.053 RESID 11 (A): N 125.978 125.978 124.379 1.599 RESID 11 (A): HA 4.124 4.124 4.190 -0.066 RESID 11 (A): CA 54.294 54.294 54.828 -0.534 RESID 11 (A): CB 18.453 18.453 18.310 0.143 RESID 11 (A): H 8.301 8.301 8.439 -0.138 RESID 12 (F): N 116.204 116.204 117.512 -1.308 RESID 12 (F): HA 3.643 3.643 4.459 -0.816 RESID 12 (F): CA 60.691 60.691 60.411 0.280 RESID 12 (F): CB 38.510 38.510 40.017 -1.507 RESID 12 (F): H 7.521 7.521 7.833 -0.312 RESID 13 (V): N 119.293 119.293 120.845 -1.552 RESID 13 (V): HA 3.361 3.361 3.513 -0.152 RESID 13 (V): CA 67.107 67.107 67.160 -0.053 RESID 13 (V): CB 31.468 31.468 31.634 -0.166 RESID 13 (V): H 7.693 7.693 7.583 0.110 RESID 14 (T): N 114.423 114.423 115.387 -0.964 RESID 14 (T): HA 3.949 3.949 4.006 -0.057 RESID 14 (T): CA 66.076 66.076 66.260 -0.184 RESID 14 (T): CB 68.449 68.449 68.207 0.242 RESID 14 (T): H 7.902 7.902 8.708 -0.806 RESID 15 (K): N 120.738 120.738 121.389 -0.651 RESID 15 (K): HA 4.166 4.166 4.011 0.155 RESID 15 (K): CA 58.584 58.584 58.912 -0.328 RESID 15 (K): CB 32.325 32.325 31.817 0.508 RESID 15 (K): H 7.738 7.738 7.511 0.227 RESID 16 (A): N 123.499 123.499 121.813 1.686 RESID 16 (A): HA 3.867 3.867 3.980 -0.113 RESID 16 (A): CA 55.804 55.804 55.084 0.720 RESID 16 (A): CB 17.349 17.349 17.950 -0.601 RESID 16 (A): H 8.597 8.597 7.692 0.905 RESID 17 (E): N 115.381 115.381 118.408 -3.027 RESID 17 (E): HA 3.656 3.656 3.924 -0.268 RESID 17 (E): CA 59.350 59.350 59.575 -0.225 RESID 17 (E): CB 29.212 29.212 29.380 -0.168 RESID 17 (E): H 8.033 8.033 7.637 0.396 RESID 18 (E): N 118.231 118.231 118.698 -0.467 RESID 18 (E): HA 3.857 3.857 4.086 -0.229 RESID 18 (E): CA 59.105 59.105 59.307 -0.202 RESID 18 (E): CB 29.236 29.236 29.297 -0.060 RESID 18 (E): H 7.884 7.884 7.531 0.353 RESID 19 (M): N 119.064 119.064 117.474 1.590 RESID 19 (M): HA 3.893 3.893 4.269 -0.376 RESID 19 (M): CA 60.090 60.090 57.865 2.225 RESID 19 (M): CB 33.764 33.764 32.145 1.619 RESID 19 (M): H 8.384 8.384 7.298 1.086 RESID 20 (I): N 111.356 111.356 114.690 -3.334 RESID 20 (I): HA 3.822 3.822 4.214 -0.392 RESID 20 (I): CA 63.650 63.650 63.455 0.195 RESID 20 (I): CB 36.558 36.558 37.135 -0.577 RESID 20 (I): H 7.472 7.472 7.952 -0.480 RESID 21 (K): N 119.838 119.838 120.888 -1.050 RESID 21 (K): HA 4.051 4.051 3.988 0.063 RESID 21 (K): CA 57.686 57.686 59.589 -1.903 RESID 21 (K): CB 32.295 32.295 32.149 0.146 RESID 21 (K): H 7.356 7.356 7.691 -0.335 RESID 22 (S): N 111.769 111.769 111.356 0.413 RESID 22 (S): HA 4.142 4.142 4.429 -0.287 RESID 22 (S): CA 59.093 59.093 59.275 -0.182 RESID 22 (S): CB 63.622 63.622 63.801 -0.179 RESID 22 (S): H 7.420 7.420 7.797 -0.377 RESID 23 (H): N 117.400 117.400 118.660 -1.260 RESID 23 (H): HA 5.082 5.082 4.828 0.254 RESID 23 (H): CA 51.899 51.899 53.802 -1.903 RESID 23 (H): CB 29.480 29.480 29.913 -0.433 RESID 23 (H): H 6.849 6.849 7.594 -0.745 RESID 24 (P): HA 4.071 4.071 4.561 -0.490 RESID 24 (P): CA 64.797 64.797 64.184 0.613 RESID 24 (P): CB 31.703 31.703 32.532 -0.829 RESID 25 (Y): N 113.093 113.093 119.679 -6.586 RESID 25 (Y): HA 4.998 4.998 4.785 0.213 RESID 25 (Y): CA 55.989 55.989 56.612 -0.623 RESID 25 (Y): CB 38.525 38.525 36.713 1.812 RESID 25 (Y): H 7.830 7.830 8.005 -0.175 RESID 26 (F): N 127.175 127.175 121.729 5.446 RESID 26 (F): HA 5.315 5.315 5.688 -0.373 RESID 26 (F): CA 56.685 56.685 56.365 0.320 RESID 26 (F): CB 42.995 42.995 42.913 0.082 RESID 26 (F): H 9.123 9.123 8.297 0.826 RESID 27 (Q): N 128.714 128.714 124.443 4.271 RESID 27 (Q): HA 5.340 5.340 4.947 0.393 RESID 27 (Q): CA 53.369 53.369 54.806 -1.437 RESID 27 (Q): CB 34.871 34.871 32.386 2.485 RESID 27 (Q): H 8.452 8.452 9.032 -0.580 RESID 28 (L): N 130.057 130.057 127.546 2.511 RESID 28 (L): HA 4.428 4.428 5.470 -1.042 RESID 28 (L): CA 54.917 54.917 54.188 0.729 RESID 28 (L): CB 42.777 42.777 42.671 0.106 RESID 28 (L): H 8.725 8.725 8.474 0.251 RESID 29 (S): N 122.598 122.598 117.642 4.956 RESID 29 (S): HA 4.807 4.807 4.821 -0.014 RESID 29 (S): CA 56.103 56.103 57.173 -1.070 RESID 29 (S): CB 68.677 68.677 66.600 2.077 RESID 29 (S): H 8.540 8.540 8.513 0.027 RESID 30 (A): N 121.919 121.919 122.999 -1.080 RESID 30 (A): HA 4.511 4.511 4.738 -0.227 RESID 30 (A): CA 51.223 51.223 50.378 0.845 RESID 30 (A): CB 21.448 21.448 20.485 0.963 RESID 30 (A): H 7.215 7.215 8.036 -0.821 RESID 31 (S): N 121.144 121.144 116.634 4.510 RESID 31 (S): HA 3.721 3.721 4.448 -0.727 RESID 31 (S): CA 60.666 60.666 58.150 2.516 RESID 31 (S): CB 61.979 61.979 62.417 -0.438 RESID 31 (S): H 8.979 8.979 8.664 0.315 RESID 32 (W): N 113.811 113.811 122.263 -8.452 RESID 32 (W): HA 4.466 4.466 4.324 0.142 RESID 32 (W): CA 54.110 54.110 57.085 -2.975 RESID 32 (W): CB 29.431 29.431 28.064 1.367 RESID 32 (W): H 6.228 6.228 8.317 -2.089 RESID 33 (C): N 123.310 123.310 119.051 4.259 RESID 33 (C): HA 4.913 4.913 4.567 0.346 RESID 33 (C): CA 55.462 55.462 56.572 -1.111 RESID 33 (C): CB 26.864 26.864 27.698 -0.834 RESID 33 (C): H 7.346 7.346 8.117 -0.771 RESID 34 (P): HA 4.292 4.292 4.241 0.051 RESID 34 (P): CA 65.541 65.541 65.310 0.231 RESID 34 (P): CB 32.213 32.213 31.938 0.275 RESID 35 (D): N 117.958 117.958 117.128 0.830 RESID 35 (D): HA 4.734 4.734 4.689 0.045 RESID 35 (D): CA 57.682 57.682 56.205 1.477 RESID 35 (D): CB 41.386 41.386 41.127 0.259 RESID 35 (D): H 7.757 7.757 8.662 -0.905 RESID 36 (C): N 117.708 117.708 118.628 -0.920 RESID 36 (C): HA 3.364 3.364 4.221 -0.857 RESID 36 (C): CA 62.714 62.714 61.455 1.259 RESID 36 (C): CB 27.050 27.050 27.002 0.048 RESID 36 (C): H 7.621 7.621 8.195 -0.574 RESID 37 (V): N 122.173 122.173 120.938 1.235 RESID 37 (V): HA 3.551 3.551 3.382 0.169 RESID 37 (V): CA 66.465 66.465 66.553 -0.088 RESID 37 (V): CB 31.103 31.103 31.465 -0.361 RESID 37 (V): H 7.400 7.400 7.893 -0.493 RESID 38 (Y): N 119.439 119.439 119.798 -0.359 RESID 38 (Y): HA 4.201 4.201 4.011 0.190 RESID 38 (Y): CA 60.196 60.196 62.062 -1.866 RESID 38 (Y): CB 37.129 37.129 37.861 -0.732 RESID 38 (Y): H 7.782 7.782 7.529 0.253 RESID 39 (A): N 123.137 123.137 119.917 3.220 RESID 39 (A): HA 2.836 2.836 3.657 -0.821 RESID 39 (A): CA 55.290 55.290 54.928 0.362 RESID 39 (A): CB 17.075 17.075 17.964 -0.889 RESID 39 (A): H 7.118 7.118 7.902 -0.784 RESID 40 (N): N 113.073 113.073 116.040 -2.967 RESID 40 (N): HA 4.434 4.434 4.596 -0.162 RESID 40 (N): CA 55.253 55.253 55.391 -0.138 RESID 40 (N): CB 36.739 36.739 38.353 -1.614 RESID 40 (N): H 7.954 7.954 7.667 0.287 RESID 41 (S): N 118.672 118.672 116.995 1.677 RESID 41 (S): HA 4.166 4.166 4.152 0.014 RESID 41 (S): CA 61.119 61.119 61.904 -0.785 RESID 41 (S): CB 62.321 62.321 62.878 -0.557 RESID 41 (S): H 8.097 8.097 8.017 0.080 RESID 42 (I): N 126.562 126.562 120.810 5.752 RESID 42 (I): HA 3.462 3.462 3.785 -0.323 RESID 42 (I): CA 62.316 62.316 63.237 -0.921 RESID 42 (I): CB 33.663 33.663 36.631 -2.968 RESID 42 (I): H 6.995 6.995 7.553 -0.558 N HA C CA CB H RESID 11 (A): 1.599 -0.066 ----- -0.534 0.143 -0.138 RESID 12 (F): -1.308 -0.816 ----- 0.280 -1.507 -0.312 RESID 13 (V): -1.552 -0.152 ----- -0.053 -0.166 0.110 RESID 14 (T): -0.964 -0.057 ----- -0.184 0.242 -0.806 RESID 15 (K): -0.651 0.155 ----- -0.328 0.508 0.227 RESID 16 (A): 1.686 -0.113 ----- 0.720 -0.601 0.905 RESID 17 (E): -3.027 -0.268 ----- -0.225 -0.168 0.396 RESID 18 (E): -0.467 -0.229 ----- -0.202 -0.060 0.353 RESID 19 (M): 1.590 -0.376 ----- 2.225 1.619 1.086 RESID 20 (I): -3.334 -0.392 ----- 0.195 -0.577 -0.480 RESID 21 (K): -1.050 0.063 ----- -1.903 0.146 -0.335 RESID 22 (S): 0.413 -0.287 ----- -0.182 -0.179 -0.377 RESID 23 (H): -1.260 0.254 ----- -1.903 -0.433 -0.745 RESID 24 (P): ----- -0.490 ----- 0.613 -0.829 ----- RESID 25 (Y): -6.586 0.213 ----- -0.623 1.812 -0.175 RESID 26 (F): 5.446 -0.373 ----- 0.320 0.082 0.826 RESID 27 (Q): 4.271 0.393 ----- -1.437 2.485 -0.580 RESID 28 (L): 2.511 -1.042 ----- 0.729 0.106 0.251 RESID 29 (S): 4.956 -0.014 ----- -1.070 2.077 0.027 RESID 30 (A): -1.080 -0.227 ----- 0.845 0.963 -0.821 RESID 31 (S): 4.510 -0.727 ----- 2.516 -0.438 0.315 RESID 32 (W): -8.452 0.142 ----- -2.975 1.367 -2.089 RESID 33 (C): 4.259 0.346 ----- -1.111 -0.834 -0.771 RESID 34 (P): ----- 0.051 ----- 0.231 0.275 ----- RESID 35 (D): 0.830 0.045 ----- 1.477 0.259 -0.905 RESID 36 (C): -0.920 -0.857 ----- 1.259 0.048 -0.574 RESID 37 (V): 1.235 0.169 ----- -0.088 -0.361 -0.493 RESID 38 (Y): -0.359 0.190 ----- -1.866 -0.732 0.253 RESID 39 (A): 3.220 -0.821 ----- 0.362 -0.889 -0.784 RESID 40 (N): -2.967 -0.162 ----- -0.138 -1.614 0.287 RESID 41 (S): 1.677 0.014 ----- -0.785 -0.557 0.080 RESID 42 (I): 5.752 -0.323 ----- -0.921 -2.968 -0.558 DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 31 Average Difference: -0.256 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 33 Average Difference: 0.176 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 33 Average Difference: 0.187 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 33 Average Difference: 0.021 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 31 Average Difference: 0.186 +/- 0.643 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 118.015 -1.879 RESID 10 (S): HA 4.238 4.238 4.224 0.014 RESID 10 (S): CA 59.536 59.536 60.601 -1.065 RESID 10 (S): CB 62.858 62.858 62.723 0.135 RESID 10 (S): H 8.600 8.600 8.440 0.160 RESID 11 (A): N 125.978 125.978 123.570 2.408 RESID 11 (A): HA 4.124 4.124 4.048 0.076 RESID 11 (A): CA 54.294 54.294 54.754 -0.460 RESID 11 (A): CB 18.453 18.453 18.395 0.058 RESID 11 (A): H 8.301 8.301 8.417 -0.116 RESID 12 (F): N 116.204 116.204 117.160 -0.956 RESID 12 (F): HA 3.643 3.643 4.290 -0.647 RESID 12 (F): CA 60.691 60.691 61.164 -0.473 RESID 12 (F): CB 38.510 38.510 39.338 -0.828 RESID 12 (F): H 7.521 7.521 7.945 -0.424 RESID 13 (V): N 119.293 119.293 121.063 -1.770 RESID 13 (V): HA 3.361 3.361 3.535 -0.174 RESID 13 (V): CA 67.107 67.107 67.339 -0.232 RESID 13 (V): CB 31.468 31.468 31.337 0.131 RESID 13 (V): H 7.693 7.693 7.756 -0.063 RESID 14 (T): N 114.423 114.423 116.112 -1.689 RESID 14 (T): HA 3.949 3.949 3.901 0.048 RESID 14 (T): CA 66.076 66.076 67.335 -1.259 RESID 14 (T): CB 68.449 68.449 68.399 0.050 RESID 14 (T): H 7.902 7.902 8.517 -0.615 RESID 15 (K): N 120.738 120.738 121.554 -0.816 RESID 15 (K): HA 4.166 4.166 3.929 0.237 RESID 15 (K): CA 58.584 58.584 59.306 -0.722 RESID 15 (K): CB 32.325 32.325 32.001 0.324 RESID 15 (K): H 7.738 7.738 7.433 0.305 RESID 16 (A): N 123.499 123.499 121.828 1.671 RESID 16 (A): HA 3.867 3.867 3.977 -0.110 RESID 16 (A): CA 55.804 55.804 55.129 0.675 RESID 16 (A): CB 17.349 17.349 17.953 -0.605 RESID 16 (A): H 8.597 8.597 7.802 0.795 RESID 17 (E): N 115.381 115.381 118.531 -3.150 RESID 17 (E): HA 3.656 3.656 3.922 -0.266 RESID 17 (E): CA 59.350 59.350 59.669 -0.319 RESID 17 (E): CB 29.212 29.212 29.609 -0.397 RESID 17 (E): H 8.033 8.033 7.902 0.131 RESID 18 (E): N 118.231 118.231 119.548 -1.317 RESID 18 (E): HA 3.857 3.857 3.997 -0.140 RESID 18 (E): CA 59.105 59.105 58.968 0.137 RESID 18 (E): CB 29.236 29.236 29.407 -0.171 RESID 18 (E): H 7.884 7.884 8.060 -0.176 RESID 19 (M): N 119.064 119.064 118.059 1.005 RESID 19 (M): HA 3.893 3.893 4.155 -0.262 RESID 19 (M): CA 60.090 60.090 58.327 1.763 RESID 19 (M): CB 33.764 33.764 32.694 1.069 RESID 19 (M): H 8.384 8.384 7.641 0.743 RESID 20 (I): N 111.356 111.356 114.451 -3.095 RESID 20 (I): HA 3.822 3.822 4.283 -0.461 RESID 20 (I): CA 63.650 63.650 63.490 0.160 RESID 20 (I): CB 36.558 36.558 37.320 -0.762 RESID 20 (I): H 7.472 7.472 7.783 -0.311 RESID 21 (K): N 119.838 119.838 120.956 -1.118 RESID 21 (K): HA 4.051 4.051 3.970 0.081 RESID 21 (K): CA 57.686 57.686 59.576 -1.890 RESID 21 (K): CB 32.295 32.295 32.140 0.155 RESID 21 (K): H 7.356 7.356 7.802 -0.446 RESID 22 (S): N 111.769 111.769 111.504 0.265 RESID 22 (S): HA 4.142 4.142 4.413 -0.271 RESID 22 (S): CA 59.093 59.093 59.467 -0.374 RESID 22 (S): CB 63.622 63.622 63.992 -0.370 RESID 22 (S): H 7.420 7.420 7.624 -0.204 RESID 23 (H): N 117.400 117.400 119.244 -1.844 RESID 23 (H): HA 5.082 5.082 4.897 0.185 RESID 23 (H): CA 51.899 51.899 52.361 -0.462 RESID 23 (H): CB 29.480 29.480 29.002 0.478 RESID 23 (H): H 6.849 6.849 7.870 -1.021 RESID 24 (P): HA 4.071 4.071 4.603 -0.532 RESID 24 (P): CA 64.797 64.797 64.459 0.338 RESID 24 (P): CB 31.703 31.703 32.589 -0.886 RESID 25 (Y): N 113.093 113.093 119.181 -6.088 RESID 25 (Y): HA 4.998 4.998 4.854 0.144 RESID 25 (Y): CA 55.989 55.989 56.432 -0.443 RESID 25 (Y): CB 38.525 38.525 36.602 1.923 RESID 25 (Y): H 7.830 7.830 8.117 -0.287 RESID 26 (F): N 127.175 127.175 122.343 4.832 RESID 26 (F): HA 5.315 5.315 5.828 -0.513 RESID 26 (F): CA 56.685 56.685 55.272 1.413 RESID 26 (F): CB 42.995 42.995 42.747 0.248 RESID 26 (F): H 9.123 9.123 8.551 0.572 RESID 27 (Q): N 128.714 128.714 127.300 1.414 RESID 27 (Q): HA 5.340 5.340 4.822 0.518 RESID 27 (Q): CA 53.369 53.369 54.435 -1.066 RESID 27 (Q): CB 34.871 34.871 31.093 3.778 RESID 27 (Q): H 8.452 8.452 8.338 0.114 RESID 28 (L): N 130.057 130.057 129.319 0.738 RESID 28 (L): HA 4.428 4.428 5.297 -0.869 RESID 28 (L): CA 54.917 54.917 54.904 0.013 RESID 28 (L): CB 42.777 42.777 43.455 -0.678 RESID 28 (L): H 8.725 8.725 8.566 0.159 RESID 29 (S): N 122.598 122.598 119.147 3.451 RESID 29 (S): HA 4.807 4.807 4.963 -0.156 RESID 29 (S): CA 56.103 56.103 56.392 -0.289 RESID 29 (S): CB 68.677 68.677 65.703 2.974 RESID 29 (S): H 8.540 8.540 8.189 0.351 RESID 30 (A): N 121.919 121.919 122.491 -0.572 RESID 30 (A): HA 4.511 4.511 4.427 0.084 RESID 30 (A): CA 51.223 51.223 51.251 -0.028 RESID 30 (A): CB 21.448 21.448 21.916 -0.468 RESID 30 (A): H 7.215 7.215 8.433 -1.218 RESID 31 (S): N 121.144 121.144 117.722 3.422 RESID 31 (S): HA 3.721 3.721 4.491 -0.770 RESID 31 (S): CA 60.666 60.666 59.287 1.379 RESID 31 (S): CB 61.979 61.979 61.164 0.815 RESID 31 (S): H 8.979 8.979 8.598 0.382 RESID 32 (W): N 113.811 113.811 121.267 -7.456 RESID 32 (W): HA 4.466 4.466 4.769 -0.303 RESID 32 (W): CA 54.110 54.110 57.959 -3.849 RESID 32 (W): CB 29.431 29.431 30.257 -0.826 RESID 32 (W): H 6.228 6.228 8.195 -1.967 RESID 33 (C): N 123.310 123.310 120.233 3.077 RESID 33 (C): HA 4.913 4.913 4.999 -0.086 RESID 33 (C): CA 55.462 55.462 56.257 -0.795 RESID 33 (C): CB 26.864 26.864 29.660 -2.796 RESID 33 (C): H 7.346 7.346 8.153 -0.807 RESID 34 (P): HA 4.292 4.292 4.277 0.014 RESID 34 (P): CA 65.541 65.541 65.070 0.471 RESID 34 (P): CB 32.213 32.213 31.745 0.468 RESID 35 (D): N 117.958 117.958 118.414 -0.456 RESID 35 (D): HA 4.734 4.734 4.428 0.306 RESID 35 (D): CA 57.682 57.682 58.178 -0.496 RESID 35 (D): CB 41.386 41.386 40.306 1.079 RESID 35 (D): H 7.757 7.757 8.787 -1.030 RESID 36 (C): N 117.708 117.708 118.242 -0.534 RESID 36 (C): HA 3.364 3.364 4.114 -0.750 RESID 36 (C): CA 62.714 62.714 62.978 -0.265 RESID 36 (C): CB 27.050 27.050 27.796 -0.746 RESID 36 (C): H 7.621 7.621 7.658 -0.037 RESID 37 (V): N 122.173 122.173 117.389 4.784 RESID 37 (V): HA 3.551 3.551 3.679 -0.129 RESID 37 (V): CA 66.465 66.465 65.926 0.539 RESID 37 (V): CB 31.103 31.103 31.112 -0.009 RESID 37 (V): H 7.400 7.400 7.901 -0.500 RESID 38 (Y): N 119.439 119.439 122.183 -2.744 RESID 38 (Y): HA 4.201 4.201 4.465 -0.264 RESID 38 (Y): CA 60.196 60.196 60.512 -0.316 RESID 38 (Y): CB 37.129 37.129 38.533 -1.405 RESID 38 (Y): H 7.782 7.782 8.646 -0.864 RESID 39 (A): N 123.137 123.137 122.059 1.078 RESID 39 (A): HA 2.836 2.836 3.974 -1.138 RESID 39 (A): CA 55.290 55.290 55.397 -0.107 RESID 39 (A): CB 17.075 17.075 18.339 -1.264 RESID 39 (A): H 7.118 7.118 8.369 -1.251 RESID 40 (N): N 113.073 113.073 116.593 -3.520 RESID 40 (N): HA 4.434 4.434 4.568 -0.134 RESID 40 (N): CA 55.253 55.253 55.563 -0.310 RESID 40 (N): CB 36.739 36.739 38.456 -1.717 RESID 40 (N): H 7.954 7.954 8.242 -0.288 RESID 41 (S): N 118.672 118.672 117.464 1.208 RESID 41 (S): HA 4.166 4.166 4.231 -0.065 RESID 41 (S): CA 61.119 61.119 61.520 -0.401 RESID 41 (S): CB 62.321 62.321 63.167 -0.846 RESID 41 (S): H 8.097 8.097 8.009 0.088 RESID 42 (I): N 126.562 126.562 121.707 4.855 RESID 42 (I): HA 3.462 3.462 3.822 -0.360 RESID 42 (I): CA 62.316 62.316 63.261 -0.945 RESID 42 (I): CB 33.663 33.663 36.822 -3.159 RESID 42 (I): H 6.995 6.995 7.467 -0.472 N HA C CA CB H RESID 11 (A): 2.408 0.076 ----- -0.460 0.058 -0.116 RESID 12 (F): -0.956 -0.647 ----- -0.473 -0.828 -0.424 RESID 13 (V): -1.770 -0.174 ----- -0.232 0.131 -0.063 RESID 14 (T): -1.689 0.048 ----- -1.259 0.050 -0.615 RESID 15 (K): -0.816 0.237 ----- -0.722 0.324 0.305 RESID 16 (A): 1.671 -0.110 ----- 0.675 -0.605 0.795 RESID 17 (E): -3.150 -0.266 ----- -0.319 -0.397 0.131 RESID 18 (E): -1.317 -0.140 ----- 0.137 -0.171 -0.176 RESID 19 (M): 1.005 -0.262 ----- 1.763 1.069 0.743 RESID 20 (I): -3.095 -0.461 ----- 0.160 -0.762 -0.311 RESID 21 (K): -1.118 0.081 ----- -1.890 0.155 -0.446 RESID 22 (S): 0.265 -0.271 ----- -0.374 -0.370 -0.204 RESID 23 (H): -1.844 0.185 ----- -0.462 0.478 -1.021 RESID 24 (P): ----- -0.532 ----- 0.338 -0.886 ----- RESID 25 (Y): -6.088 0.144 ----- -0.443 1.923 -0.287 RESID 26 (F): 4.832 -0.513 ----- 1.413 0.248 0.572 RESID 27 (Q): 1.414 0.518 ----- -1.066 3.778 0.114 RESID 28 (L): 0.738 -0.869 ----- 0.013 -0.678 0.159 RESID 29 (S): 3.451 -0.156 ----- -0.289 2.974 0.351 RESID 30 (A): -0.572 0.084 ----- -0.028 -0.468 -1.218 RESID 31 (S): 3.422 -0.770 ----- 1.379 0.815 0.382 RESID 32 (W): -7.456 -0.303 ----- -3.849 -0.826 -1.967 RESID 33 (C): 3.077 -0.086 ----- -0.795 -2.796 -0.807 RESID 34 (P): ----- 0.014 ----- 0.471 0.468 ----- RESID 35 (D): -0.456 0.306 ----- -0.496 1.079 -1.030 RESID 36 (C): -0.534 -0.750 ----- -0.265 -0.746 -0.037 RESID 37 (V): 4.784 -0.129 ----- 0.539 -0.009 -0.500 RESID 38 (Y): -2.744 -0.264 ----- -0.316 -1.405 -0.864 RESID 39 (A): 1.078 -1.138 ----- -0.107 -1.264 -1.251 RESID 40 (N): -3.520 -0.134 ----- -0.310 -1.717 -0.288 RESID 41 (S): 1.208 -0.065 ----- -0.401 -0.846 0.088 RESID 42 (I): 4.855 -0.360 ----- -0.945 -3.159 -0.472 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 31 Average Difference: 0.155 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 33 Average Difference: 0.203 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 33 Average Difference: 0.293 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 33 Average Difference: 0.129 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 31 Average Difference: 0.268 +/- 0.626 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 114.708 1.428 RESID 10 (S): HA 4.238 4.238 4.506 -0.268 RESID 10 (S): CA 59.536 59.536 58.566 0.970 RESID 10 (S): CB 62.858 62.858 63.292 -0.434 RESID 10 (S): H 8.600 8.600 7.780 0.820 RESID 11 (A): N 125.978 125.978 125.443 0.535 RESID 11 (A): HA 4.124 4.124 4.165 -0.041 RESID 11 (A): CA 54.294 54.294 54.531 -0.237 RESID 11 (A): CB 18.453 18.453 18.423 0.030 RESID 11 (A): H 8.301 8.301 8.429 -0.128 RESID 12 (F): N 116.204 116.204 118.783 -2.579 RESID 12 (F): HA 3.643 3.643 4.404 -0.761 RESID 12 (F): CA 60.691 60.691 59.504 1.187 RESID 12 (F): CB 38.510 38.510 38.540 -0.030 RESID 12 (F): H 7.521 7.521 8.072 -0.551 RESID 13 (V): N 119.293 119.293 119.734 -0.441 RESID 13 (V): HA 3.361 3.361 3.669 -0.308 RESID 13 (V): CA 67.107 67.107 65.938 1.169 RESID 13 (V): CB 31.468 31.468 31.119 0.349 RESID 13 (V): H 7.693 7.693 7.932 -0.239 RESID 14 (T): N 114.423 114.423 115.075 -0.652 RESID 14 (T): HA 3.949 3.949 3.932 0.017 RESID 14 (T): CA 66.076 66.076 67.072 -0.996 RESID 14 (T): CB 68.449 68.449 68.423 0.026 RESID 14 (T): H 7.902 7.902 8.425 -0.523 RESID 15 (K): N 120.738 120.738 121.451 -0.713 RESID 15 (K): HA 4.166 4.166 3.957 0.209 RESID 15 (K): CA 58.584 58.584 59.525 -0.941 RESID 15 (K): CB 32.325 32.325 32.335 -0.010 RESID 15 (K): H 7.738 7.738 7.442 0.296 RESID 16 (A): N 123.499 123.499 121.182 2.317 RESID 16 (A): HA 3.867 3.867 4.076 -0.209 RESID 16 (A): CA 55.804 55.804 55.129 0.675 RESID 16 (A): CB 17.349 17.349 17.949 -0.600 RESID 16 (A): H 8.597 8.597 7.601 0.996 RESID 17 (E): N 115.381 115.381 118.513 -3.132 RESID 17 (E): HA 3.656 3.656 4.027 -0.371 RESID 17 (E): CA 59.350 59.350 59.555 -0.205 RESID 17 (E): CB 29.212 29.212 29.614 -0.402 RESID 17 (E): H 8.033 8.033 7.695 0.338 RESID 18 (E): N 118.231 118.231 119.062 -0.831 RESID 18 (E): HA 3.857 3.857 4.038 -0.181 RESID 18 (E): CA 59.105 59.105 58.880 0.225 RESID 18 (E): CB 29.236 29.236 29.382 -0.146 RESID 18 (E): H 7.884 7.884 7.705 0.179 RESID 19 (M): N 119.064 119.064 117.996 1.068 RESID 19 (M): HA 3.893 3.893 4.180 -0.287 RESID 19 (M): CA 60.090 60.090 59.522 0.568 RESID 19 (M): CB 33.764 33.764 33.145 0.619 RESID 19 (M): H 8.384 8.384 7.350 1.034 RESID 20 (I): N 111.356 111.356 114.666 -3.310 RESID 20 (I): HA 3.822 3.822 4.199 -0.377 RESID 20 (I): CA 63.650 63.650 63.414 0.236 RESID 20 (I): CB 36.558 36.558 37.318 -0.760 RESID 20 (I): H 7.472 7.472 7.756 -0.284 RESID 21 (K): N 119.838 119.838 121.369 -1.531 RESID 21 (K): HA 4.051 4.051 3.985 0.066 RESID 21 (K): CA 57.686 57.686 59.686 -2.000 RESID 21 (K): CB 32.295 32.295 32.274 0.021 RESID 21 (K): H 7.356 7.356 7.611 -0.255 RESID 22 (S): N 111.769 111.769 110.821 0.948 RESID 22 (S): HA 4.142 4.142 4.420 -0.278 RESID 22 (S): CA 59.093 59.093 59.877 -0.784 RESID 22 (S): CB 63.622 63.622 63.840 -0.218 RESID 22 (S): H 7.420 7.420 7.654 -0.234 RESID 23 (H): N 117.400 117.400 118.347 -0.947 RESID 23 (H): HA 5.082 5.082 5.111 -0.029 RESID 23 (H): CA 51.899 51.899 52.966 -1.067 RESID 23 (H): CB 29.480 29.480 29.340 0.140 RESID 23 (H): H 6.849 6.849 7.544 -0.695 RESID 24 (P): HA 4.071 4.071 4.501 -0.430 RESID 24 (P): CA 64.797 64.797 64.318 0.479 RESID 24 (P): CB 31.703 31.703 32.257 -0.554 RESID 25 (Y): N 113.093 113.093 118.878 -5.785 RESID 25 (Y): HA 4.998 4.998 5.004 -0.006 RESID 25 (Y): CA 55.989 55.989 56.790 -0.801 RESID 25 (Y): CB 38.525 38.525 37.001 1.524 RESID 25 (Y): H 7.830 7.830 8.185 -0.355 RESID 26 (F): N 127.175 127.175 122.175 5.000 RESID 26 (F): HA 5.315 5.315 5.854 -0.539 RESID 26 (F): CA 56.685 56.685 55.617 1.068 RESID 26 (F): CB 42.995 42.995 43.300 -0.305 RESID 26 (F): H 9.123 9.123 7.974 1.149 RESID 27 (Q): N 128.714 128.714 123.005 5.709 RESID 27 (Q): HA 5.340 5.340 4.770 0.570 RESID 27 (Q): CA 53.369 53.369 54.567 -1.198 RESID 27 (Q): CB 34.871 34.871 33.315 1.556 RESID 27 (Q): H 8.452 8.452 8.154 0.298 RESID 28 (L): N 130.057 130.057 126.728 3.329 RESID 28 (L): HA 4.428 4.428 5.055 -0.627 RESID 28 (L): CA 54.917 54.917 54.244 0.673 RESID 28 (L): CB 42.777 42.777 44.598 -1.821 RESID 28 (L): H 8.725 8.725 8.279 0.446 RESID 29 (S): N 122.598 122.598 118.400 4.198 RESID 29 (S): HA 4.807 4.807 4.776 0.031 RESID 29 (S): CA 56.103 56.103 56.918 -0.815 RESID 29 (S): CB 68.677 68.677 66.632 2.045 RESID 29 (S): H 8.540 8.540 7.829 0.711 RESID 30 (A): N 121.919 121.919 126.071 -4.152 RESID 30 (A): HA 4.511 4.511 4.253 0.258 RESID 30 (A): CA 51.223 51.223 54.124 -2.901 RESID 30 (A): CB 21.448 21.448 18.649 2.799 RESID 30 (A): H 7.215 7.215 8.616 -1.401 RESID 31 (S): N 121.144 121.144 109.894 11.250 RESID 31 (S): HA 3.721 3.721 4.190 -0.469 RESID 31 (S): CA 60.666 60.666 59.690 0.976 RESID 31 (S): CB 61.979 61.979 60.907 1.072 RESID 31 (S): H 8.979 8.979 8.417 0.562 RESID 32 (W): N 113.811 113.811 115.147 -1.336 RESID 32 (W): HA 4.466 4.466 4.876 -0.410 RESID 32 (W): CA 54.110 54.110 57.608 -3.498 RESID 32 (W): CB 29.431 29.431 29.824 -0.393 RESID 32 (W): H 6.228 6.228 7.875 -1.647 RESID 33 (C): N 123.310 123.310 120.153 3.157 RESID 33 (C): HA 4.913 4.913 4.579 0.334 RESID 33 (C): CA 55.462 55.462 54.184 1.278 RESID 33 (C): CB 26.864 26.864 27.451 -0.587 RESID 33 (C): H 7.346 7.346 6.702 0.644 RESID 34 (P): HA 4.292 4.292 4.065 0.227 RESID 34 (P): CA 65.541 65.541 64.852 0.689 RESID 34 (P): CB 32.213 32.213 31.796 0.417 RESID 35 (D): N 117.958 117.958 118.069 -0.111 RESID 35 (D): HA 4.734 4.734 4.311 0.423 RESID 35 (D): CA 57.682 57.682 57.073 0.609 RESID 35 (D): CB 41.386 41.386 40.421 0.965 RESID 35 (D): H 7.757 7.757 8.515 -0.758 RESID 36 (C): N 117.708 117.708 115.183 2.525 RESID 36 (C): HA 3.364 3.364 4.211 -0.847 RESID 36 (C): CA 62.714 62.714 61.137 1.577 RESID 36 (C): CB 27.050 27.050 28.035 -0.985 RESID 36 (C): H 7.621 7.621 7.467 0.154 RESID 37 (V): N 122.173 122.173 121.994 0.179 RESID 37 (V): HA 3.551 3.551 3.567 -0.016 RESID 37 (V): CA 66.465 66.465 66.180 0.284 RESID 37 (V): CB 31.103 31.103 31.325 -0.222 RESID 37 (V): H 7.400 7.400 7.295 0.105 RESID 38 (Y): N 119.439 119.439 120.945 -1.506 RESID 38 (Y): HA 4.201 4.201 3.965 0.236 RESID 38 (Y): CA 60.196 60.196 62.366 -2.170 RESID 38 (Y): CB 37.129 37.129 38.282 -1.153 RESID 38 (Y): H 7.782 7.782 8.118 -0.336 RESID 39 (A): N 123.137 123.137 119.792 3.345 RESID 39 (A): HA 2.836 2.836 3.901 -1.065 RESID 39 (A): CA 55.290 55.290 54.865 0.425 RESID 39 (A): CB 17.075 17.075 18.245 -1.170 RESID 39 (A): H 7.118 7.118 8.019 -0.901 RESID 40 (N): N 113.073 113.073 115.865 -2.792 RESID 40 (N): HA 4.434 4.434 4.443 -0.009 RESID 40 (N): CA 55.253 55.253 55.691 -0.438 RESID 40 (N): CB 36.739 36.739 38.348 -1.609 RESID 40 (N): H 7.954 7.954 7.880 0.074 RESID 41 (S): N 118.672 118.672 116.954 1.718 RESID 41 (S): HA 4.166 4.166 4.250 -0.084 RESID 41 (S): CA 61.119 61.119 61.562 -0.443 RESID 41 (S): CB 62.321 62.321 62.914 -0.593 RESID 41 (S): H 8.097 8.097 8.072 0.024 RESID 42 (I): N 126.562 126.562 121.150 5.412 RESID 42 (I): HA 3.462 3.462 3.810 -0.348 RESID 42 (I): CA 62.316 62.316 63.183 -0.867 RESID 42 (I): CB 33.663 33.663 36.647 -2.984 RESID 42 (I): H 6.995 6.995 7.424 -0.429 N HA C CA CB H RESID 11 (A): 0.535 -0.041 ----- -0.237 0.030 -0.128 RESID 12 (F): -2.579 -0.761 ----- 1.187 -0.030 -0.551 RESID 13 (V): -0.441 -0.308 ----- 1.169 0.349 -0.239 RESID 14 (T): -0.652 0.017 ----- -0.996 0.026 -0.523 RESID 15 (K): -0.713 0.209 ----- -0.941 -0.010 0.296 RESID 16 (A): 2.317 -0.209 ----- 0.675 -0.600 0.996 RESID 17 (E): -3.132 -0.371 ----- -0.205 -0.402 0.338 RESID 18 (E): -0.831 -0.181 ----- 0.225 -0.146 0.179 RESID 19 (M): 1.068 -0.287 ----- 0.568 0.619 1.034 RESID 20 (I): -3.310 -0.377 ----- 0.236 -0.760 -0.284 RESID 21 (K): -1.531 0.066 ----- -2.000 0.021 -0.255 RESID 22 (S): 0.948 -0.278 ----- -0.784 -0.218 -0.234 RESID 23 (H): -0.947 -0.029 ----- -1.067 0.140 -0.695 RESID 24 (P): ----- -0.430 ----- 0.479 -0.554 ----- RESID 25 (Y): -5.785 -0.006 ----- -0.801 1.524 -0.355 RESID 26 (F): 5.000 -0.539 ----- 1.068 -0.305 1.149 RESID 27 (Q): 5.709 0.570 ----- -1.198 1.556 0.298 RESID 28 (L): 3.329 -0.627 ----- 0.673 -1.821 0.446 RESID 29 (S): 4.198 0.031 ----- -0.815 2.045 0.711 RESID 30 (A): -4.152 0.258 ----- -2.901 2.799 -1.401 RESID 31 (S): 11.250 -0.469 ----- 0.976 1.072 0.562 RESID 32 (W): -1.336 -0.410 ----- -3.498 -0.393 -1.647 RESID 33 (C): 3.157 0.334 ----- 1.278 -0.587 0.644 RESID 34 (P): ----- 0.227 ----- 0.689 0.417 ----- RESID 35 (D): -0.111 0.423 ----- 0.609 0.965 -0.758 RESID 36 (C): 2.525 -0.847 ----- 1.577 -0.985 0.154 RESID 37 (V): 0.179 -0.016 ----- 0.284 -0.222 0.105 RESID 38 (Y): -1.506 0.236 ----- -2.170 -1.153 -0.336 RESID 39 (A): 3.345 -1.065 ----- 0.425 -1.170 -0.901 RESID 40 (N): -2.792 -0.009 ----- -0.438 -1.609 0.074 RESID 41 (S): 1.718 -0.084 ----- -0.443 -0.593 0.024 RESID 42 (I): 5.412 -0.348 ----- -0.867 -2.984 -0.429 DATA CS_STAT_INFO N RMS: 3.489 ppm Count: 31 Average Difference: -0.719 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 33 Average Difference: 0.169 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 33 Average Difference: 0.190 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 33 Average Difference: 0.103 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 31 Average Difference: 0.029 +/- 0.674 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 117.587 -1.451 RESID 10 (S): HA 4.238 4.238 4.241 -0.003 RESID 10 (S): CA 59.536 59.536 60.667 -1.131 RESID 10 (S): CB 62.858 62.858 62.978 -0.120 RESID 10 (S): H 8.600 8.600 8.469 0.131 RESID 11 (A): N 125.978 125.978 124.542 1.436 RESID 11 (A): HA 4.124 4.124 3.994 0.130 RESID 11 (A): CA 54.294 54.294 54.578 -0.284 RESID 11 (A): CB 18.453 18.453 17.988 0.465 RESID 11 (A): H 8.301 8.301 8.384 -0.083 RESID 12 (F): N 116.204 116.204 116.712 -0.508 RESID 12 (F): HA 3.643 3.643 4.426 -0.783 RESID 12 (F): CA 60.691 60.691 59.847 0.844 RESID 12 (F): CB 38.510 38.510 39.378 -0.868 RESID 12 (F): H 7.521 7.521 7.566 -0.045 RESID 13 (V): N 119.293 119.293 121.041 -1.748 RESID 13 (V): HA 3.361 3.361 3.620 -0.259 RESID 13 (V): CA 67.107 67.107 66.240 0.867 RESID 13 (V): CB 31.468 31.468 30.653 0.815 RESID 13 (V): H 7.693 7.693 7.581 0.112 RESID 14 (T): N 114.423 114.423 115.711 -1.288 RESID 14 (T): HA 3.949 3.949 3.910 0.039 RESID 14 (T): CA 66.076 66.076 67.360 -1.284 RESID 14 (T): CB 68.449 68.449 68.490 -0.042 RESID 14 (T): H 7.902 7.902 8.677 -0.775 RESID 15 (K): N 120.738 120.738 121.626 -0.888 RESID 15 (K): HA 4.166 4.166 3.999 0.167 RESID 15 (K): CA 58.584 58.584 59.483 -0.899 RESID 15 (K): CB 32.325 32.325 32.350 -0.025 RESID 15 (K): H 7.738 7.738 7.533 0.205 RESID 16 (A): N 123.499 123.499 121.562 1.937 RESID 16 (A): HA 3.867 3.867 4.082 -0.215 RESID 16 (A): CA 55.804 55.804 55.079 0.725 RESID 16 (A): CB 17.349 17.349 18.067 -0.718 RESID 16 (A): H 8.597 8.597 8.479 0.118 RESID 17 (E): N 115.381 115.381 118.175 -2.794 RESID 17 (E): HA 3.656 3.656 3.982 -0.326 RESID 17 (E): CA 59.350 59.350 59.404 -0.054 RESID 17 (E): CB 29.212 29.212 29.356 -0.144 RESID 17 (E): H 8.033 8.033 8.227 -0.194 RESID 18 (E): N 118.231 118.231 119.467 -1.236 RESID 18 (E): HA 3.857 3.857 4.075 -0.218 RESID 18 (E): CA 59.105 59.105 58.982 0.123 RESID 18 (E): CB 29.236 29.236 29.489 -0.253 RESID 18 (E): H 7.884 7.884 7.597 0.287 RESID 19 (M): N 119.064 119.064 118.257 0.807 RESID 19 (M): HA 3.893 3.893 4.130 -0.237 RESID 19 (M): CA 60.090 60.090 56.994 3.096 RESID 19 (M): CB 33.764 33.764 32.287 1.477 RESID 19 (M): H 8.384 8.384 7.311 1.073 RESID 20 (I): N 111.356 111.356 114.157 -2.801 RESID 20 (I): HA 3.822 3.822 4.089 -0.267 RESID 20 (I): CA 63.650 63.650 62.993 0.657 RESID 20 (I): CB 36.558 36.558 37.295 -0.737 RESID 20 (I): H 7.472 7.472 7.492 -0.020 RESID 21 (K): N 119.838 119.838 120.690 -0.852 RESID 21 (K): HA 4.051 4.051 4.009 0.042 RESID 21 (K): CA 57.686 57.686 59.296 -1.610 RESID 21 (K): CB 32.295 32.295 32.053 0.242 RESID 21 (K): H 7.356 7.356 7.314 0.042 RESID 22 (S): N 111.769 111.769 111.740 0.029 RESID 22 (S): HA 4.142 4.142 4.463 -0.321 RESID 22 (S): CA 59.093 59.093 59.341 -0.248 RESID 22 (S): CB 63.622 63.622 63.961 -0.339 RESID 22 (S): H 7.420 7.420 7.680 -0.260 RESID 23 (H): N 117.400 117.400 119.664 -2.264 RESID 23 (H): HA 5.082 5.082 5.164 -0.082 RESID 23 (H): CA 51.899 51.899 53.893 -1.994 RESID 23 (H): CB 29.480 29.480 29.974 -0.494 RESID 23 (H): H 6.849 6.849 7.942 -1.093 RESID 24 (P): HA 4.071 4.071 4.473 -0.402 RESID 24 (P): CA 64.797 64.797 64.233 0.564 RESID 24 (P): CB 31.703 31.703 32.047 -0.344 RESID 25 (Y): N 113.093 113.093 119.684 -6.591 RESID 25 (Y): HA 4.998 4.998 4.792 0.206 RESID 25 (Y): CA 55.989 55.989 57.459 -1.470 RESID 25 (Y): CB 38.525 38.525 36.824 1.702 RESID 25 (Y): H 7.830 7.830 8.225 -0.395 RESID 26 (F): N 127.175 127.175 122.276 4.899 RESID 26 (F): HA 5.315 5.315 5.771 -0.456 RESID 26 (F): CA 56.685 56.685 55.405 1.280 RESID 26 (F): CB 42.995 42.995 42.955 0.040 RESID 26 (F): H 9.123 9.123 8.200 0.923 RESID 27 (Q): N 128.714 128.714 125.423 3.291 RESID 27 (Q): HA 5.340 5.340 4.708 0.632 RESID 27 (Q): CA 53.369 53.369 54.347 -0.978 RESID 27 (Q): CB 34.871 34.871 32.086 2.785 RESID 27 (Q): H 8.452 8.452 8.330 0.122 RESID 28 (L): N 130.057 130.057 129.006 1.051 RESID 28 (L): HA 4.428 4.428 4.820 -0.392 RESID 28 (L): CA 54.917 54.917 54.198 0.719 RESID 28 (L): CB 42.777 42.777 41.655 1.122 RESID 28 (L): H 8.725 8.725 8.625 0.100 RESID 29 (S): N 122.598 122.598 120.088 2.510 RESID 29 (S): HA 4.807 4.807 4.639 0.168 RESID 29 (S): CA 56.103 56.103 57.259 -1.156 RESID 29 (S): CB 68.677 68.677 65.900 2.777 RESID 29 (S): H 8.540 8.540 7.933 0.607 RESID 30 (A): N 121.919 121.919 125.334 -3.415 RESID 30 (A): HA 4.511 4.511 4.512 -0.001 RESID 30 (A): CA 51.223 51.223 52.017 -0.794 RESID 30 (A): CB 21.448 21.448 19.851 1.597 RESID 30 (A): H 7.215 7.215 8.365 -1.150 RESID 31 (S): N 121.144 121.144 112.956 8.188 RESID 31 (S): HA 3.721 3.721 4.249 -0.528 RESID 31 (S): CA 60.666 60.666 59.723 0.943 RESID 31 (S): CB 61.979 61.979 62.652 -0.673 RESID 31 (S): H 8.979 8.979 8.100 0.879 RESID 32 (W): N 113.811 113.811 121.027 -7.216 RESID 32 (W): HA 4.466 4.466 4.739 -0.273 RESID 32 (W): CA 54.110 54.110 57.678 -3.568 RESID 32 (W): CB 29.431 29.431 30.138 -0.707 RESID 32 (W): H 6.228 6.228 8.327 -2.099 RESID 33 (C): N 123.310 123.310 118.021 5.289 RESID 33 (C): HA 4.913 4.913 4.896 0.017 RESID 33 (C): CA 55.462 55.462 55.250 0.212 RESID 33 (C): CB 26.864 26.864 29.211 -2.347 RESID 33 (C): H 7.346 7.346 8.006 -0.660 RESID 34 (P): HA 4.292 4.292 4.287 0.005 RESID 34 (P): CA 65.541 65.541 64.980 0.561 RESID 34 (P): CB 32.213 32.213 31.888 0.325 RESID 35 (D): N 117.958 117.958 118.293 -0.335 RESID 35 (D): HA 4.734 4.734 4.517 0.217 RESID 35 (D): CA 57.682 57.682 57.336 0.346 RESID 35 (D): CB 41.386 41.386 40.076 1.310 RESID 35 (D): H 7.757 7.757 8.507 -0.750 RESID 36 (C): N 117.708 117.708 119.219 -1.511 RESID 36 (C): HA 3.364 3.364 4.267 -0.903 RESID 36 (C): CA 62.714 62.714 61.674 1.040 RESID 36 (C): CB 27.050 27.050 27.614 -0.564 RESID 36 (C): H 7.621 7.621 7.592 0.029 RESID 37 (V): N 122.173 122.173 119.032 3.141 RESID 37 (V): HA 3.551 3.551 3.699 -0.148 RESID 37 (V): CA 66.465 66.465 66.168 0.297 RESID 37 (V): CB 31.103 31.103 30.671 0.432 RESID 37 (V): H 7.400 7.400 7.497 -0.097 RESID 38 (Y): N 119.439 119.439 121.423 -1.984 RESID 38 (Y): HA 4.201 4.201 4.124 0.077 RESID 38 (Y): CA 60.196 60.196 61.400 -1.204 RESID 38 (Y): CB 37.129 37.129 38.289 -1.161 RESID 38 (Y): H 7.782 7.782 7.537 0.245 RESID 39 (A): N 123.137 123.137 121.212 1.925 RESID 39 (A): HA 2.836 2.836 3.716 -0.880 RESID 39 (A): CA 55.290 55.290 55.194 0.096 RESID 39 (A): CB 17.075 17.075 18.032 -0.957 RESID 39 (A): H 7.118 7.118 7.672 -0.554 RESID 40 (N): N 113.073 113.073 115.741 -2.668 RESID 40 (N): HA 4.434 4.434 4.433 0.001 RESID 40 (N): CA 55.253 55.253 56.333 -1.080 RESID 40 (N): CB 36.739 36.739 38.539 -1.800 RESID 40 (N): H 7.954 7.954 8.117 -0.163 RESID 41 (S): N 118.672 118.672 117.094 1.578 RESID 41 (S): HA 4.166 4.166 4.211 -0.045 RESID 41 (S): CA 61.119 61.119 61.619 -0.500 RESID 41 (S): CB 62.321 62.321 62.781 -0.460 RESID 41 (S): H 8.097 8.097 7.486 0.611 RESID 42 (I): N 126.562 126.562 120.796 5.766 RESID 42 (I): HA 3.462 3.462 3.811 -0.349 RESID 42 (I): CA 62.316 62.316 63.560 -1.244 RESID 42 (I): CB 33.663 33.663 36.828 -3.164 RESID 42 (I): H 6.995 6.995 7.572 -0.577 N HA C CA CB H RESID 11 (A): 1.436 0.130 ----- -0.284 0.465 -0.083 RESID 12 (F): -0.508 -0.783 ----- 0.844 -0.868 -0.045 RESID 13 (V): -1.748 -0.259 ----- 0.867 0.815 0.112 RESID 14 (T): -1.288 0.039 ----- -1.284 -0.042 -0.775 RESID 15 (K): -0.888 0.167 ----- -0.899 -0.025 0.205 RESID 16 (A): 1.937 -0.215 ----- 0.725 -0.718 0.118 RESID 17 (E): -2.794 -0.326 ----- -0.054 -0.144 -0.194 RESID 18 (E): -1.236 -0.218 ----- 0.123 -0.253 0.287 RESID 19 (M): 0.807 -0.237 ----- 3.096 1.477 1.073 RESID 20 (I): -2.801 -0.267 ----- 0.657 -0.737 -0.020 RESID 21 (K): -0.852 0.042 ----- -1.610 0.242 0.042 RESID 22 (S): 0.029 -0.321 ----- -0.248 -0.339 -0.260 RESID 23 (H): -2.264 -0.082 ----- -1.994 -0.494 -1.093 RESID 24 (P): ----- -0.402 ----- 0.564 -0.344 ----- RESID 25 (Y): -6.591 0.206 ----- -1.470 1.702 -0.395 RESID 26 (F): 4.899 -0.456 ----- 1.280 0.040 0.923 RESID 27 (Q): 3.291 0.632 ----- -0.978 2.785 0.122 RESID 28 (L): 1.051 -0.392 ----- 0.719 1.122 0.100 RESID 29 (S): 2.510 0.168 ----- -1.156 2.777 0.607 RESID 30 (A): -3.415 -0.001 ----- -0.794 1.597 -1.150 RESID 31 (S): 8.188 -0.528 ----- 0.943 -0.673 0.879 RESID 32 (W): -7.216 -0.273 ----- -3.568 -0.707 -2.099 RESID 33 (C): 5.289 0.017 ----- 0.212 -2.347 -0.660 RESID 34 (P): ----- 0.005 ----- 0.561 0.325 ----- RESID 35 (D): -0.335 0.217 ----- 0.346 1.310 -0.750 RESID 36 (C): -1.511 -0.903 ----- 1.040 -0.564 0.029 RESID 37 (V): 3.141 -0.148 ----- 0.297 0.432 -0.097 RESID 38 (Y): -1.984 0.077 ----- -1.204 -1.161 0.245 RESID 39 (A): 1.925 -0.880 ----- 0.096 -0.957 -0.554 RESID 40 (N): -2.668 0.001 ----- -1.080 -1.800 -0.163 RESID 41 (S): 1.578 -0.045 ----- -0.500 -0.460 0.611 RESID 42 (I): 5.766 -0.349 ----- -1.244 -3.164 -0.577 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 31 Average Difference: -0.074 +/- 3.388 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 33 Average Difference: 0.163 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 33 Average Difference: 0.216 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 33 Average Difference: 0.025 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 31 Average Difference: 0.111 +/- 0.655 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 118.914 -2.778 RESID 10 (S): HA 4.238 4.238 4.125 0.113 RESID 10 (S): CA 59.536 59.536 60.521 -0.985 RESID 10 (S): CB 62.858 62.858 63.052 -0.194 RESID 10 (S): H 8.600 8.600 8.721 -0.121 RESID 11 (A): N 125.978 125.978 123.925 2.053 RESID 11 (A): HA 4.124 4.124 4.091 0.033 RESID 11 (A): CA 54.294 54.294 54.611 -0.317 RESID 11 (A): CB 18.453 18.453 18.070 0.383 RESID 11 (A): H 8.301 8.301 8.439 -0.138 RESID 12 (F): N 116.204 116.204 118.369 -2.165 RESID 12 (F): HA 3.643 3.643 4.220 -0.577 RESID 12 (F): CA 60.691 60.691 60.711 -0.020 RESID 12 (F): CB 38.510 38.510 40.057 -1.547 RESID 12 (F): H 7.521 7.521 7.595 -0.074 RESID 13 (V): N 119.293 119.293 120.212 -0.919 RESID 13 (V): HA 3.361 3.361 3.452 -0.091 RESID 13 (V): CA 67.107 67.107 66.812 0.295 RESID 13 (V): CB 31.468 31.468 31.396 0.072 RESID 13 (V): H 7.693 7.693 7.688 0.005 RESID 14 (T): N 114.423 114.423 114.743 -0.320 RESID 14 (T): HA 3.949 3.949 3.939 0.010 RESID 14 (T): CA 66.076 66.076 66.467 -0.391 RESID 14 (T): CB 68.449 68.449 67.993 0.456 RESID 14 (T): H 7.902 7.902 8.572 -0.670 RESID 15 (K): N 120.738 120.738 120.993 -0.255 RESID 15 (K): HA 4.166 4.166 3.889 0.277 RESID 15 (K): CA 58.584 58.584 59.168 -0.584 RESID 15 (K): CB 32.325 32.325 31.907 0.418 RESID 15 (K): H 7.738 7.738 7.363 0.375 RESID 16 (A): N 123.499 123.499 121.977 1.522 RESID 16 (A): HA 3.867 3.867 3.889 -0.022 RESID 16 (A): CA 55.804 55.804 54.919 0.885 RESID 16 (A): CB 17.349 17.349 18.109 -0.760 RESID 16 (A): H 8.597 8.597 7.443 1.154 RESID 17 (E): N 115.381 115.381 117.805 -2.424 RESID 17 (E): HA 3.656 3.656 3.996 -0.340 RESID 17 (E): CA 59.350 59.350 59.039 0.311 RESID 17 (E): CB 29.212 29.212 28.979 0.233 RESID 17 (E): H 8.033 8.033 7.668 0.365 RESID 18 (E): N 118.231 118.231 119.071 -0.840 RESID 18 (E): HA 3.857 3.857 4.139 -0.282 RESID 18 (E): CA 59.105 59.105 58.160 0.945 RESID 18 (E): CB 29.236 29.236 29.082 0.154 RESID 18 (E): H 7.884 7.884 7.497 0.387 RESID 19 (M): N 119.064 119.064 118.467 0.597 RESID 19 (M): HA 3.893 3.893 4.155 -0.262 RESID 19 (M): CA 60.090 60.090 59.989 0.101 RESID 19 (M): CB 33.764 33.764 32.975 0.789 RESID 19 (M): H 8.384 8.384 7.569 0.815 RESID 20 (I): N 111.356 111.356 114.870 -3.514 RESID 20 (I): HA 3.822 3.822 4.225 -0.403 RESID 20 (I): CA 63.650 63.650 63.503 0.147 RESID 20 (I): CB 36.558 36.558 37.393 -0.835 RESID 20 (I): H 7.472 7.472 7.966 -0.494 RESID 21 (K): N 119.838 119.838 120.035 -0.197 RESID 21 (K): HA 4.051 4.051 4.002 0.049 RESID 21 (K): CA 57.686 57.686 59.123 -1.437 RESID 21 (K): CB 32.295 32.295 32.238 0.057 RESID 21 (K): H 7.356 7.356 7.641 -0.285 RESID 22 (S): N 111.769 111.769 111.954 -0.185 RESID 22 (S): HA 4.142 4.142 4.453 -0.311 RESID 22 (S): CA 59.093 59.093 59.457 -0.364 RESID 22 (S): CB 63.622 63.622 64.215 -0.593 RESID 22 (S): H 7.420 7.420 7.682 -0.262 RESID 23 (H): N 117.400 117.400 119.478 -2.078 RESID 23 (H): HA 5.082 5.082 4.966 0.116 RESID 23 (H): CA 51.899 51.899 53.438 -1.539 RESID 23 (H): CB 29.480 29.480 29.708 -0.228 RESID 23 (H): H 6.849 6.849 8.149 -1.300 RESID 24 (P): HA 4.071 4.071 4.437 -0.366 RESID 24 (P): CA 64.797 64.797 64.222 0.575 RESID 24 (P): CB 31.703 31.703 31.776 -0.073 RESID 25 (Y): N 113.093 113.093 119.397 -6.304 RESID 25 (Y): HA 4.998 4.998 4.763 0.235 RESID 25 (Y): CA 55.989 55.989 57.575 -1.586 RESID 25 (Y): CB 38.525 38.525 36.679 1.845 RESID 25 (Y): H 7.830 7.830 7.849 -0.019 RESID 26 (F): N 127.175 127.175 121.611 5.564 RESID 26 (F): HA 5.315 5.315 6.009 -0.694 RESID 26 (F): CA 56.685 56.685 55.102 1.583 RESID 26 (F): CB 42.995 42.995 43.151 -0.156 RESID 26 (F): H 9.123 9.123 8.245 0.878 RESID 27 (Q): N 128.714 128.714 124.828 3.886 RESID 27 (Q): HA 5.340 5.340 4.707 0.633 RESID 27 (Q): CA 53.369 53.369 54.321 -0.952 RESID 27 (Q): CB 34.871 34.871 32.174 2.697 RESID 27 (Q): H 8.452 8.452 8.731 -0.279 RESID 28 (L): N 130.057 130.057 129.419 0.638 RESID 28 (L): HA 4.428 4.428 4.942 -0.514 RESID 28 (L): CA 54.917 54.917 53.902 1.015 RESID 28 (L): CB 42.777 42.777 41.798 0.979 RESID 28 (L): H 8.725 8.725 8.667 0.058 RESID 29 (S): N 122.598 122.598 119.391 3.207 RESID 29 (S): HA 4.807 4.807 4.697 0.110 RESID 29 (S): CA 56.103 56.103 56.265 -0.162 RESID 29 (S): CB 68.677 68.677 65.085 3.592 RESID 29 (S): H 8.540 8.540 8.179 0.361 RESID 30 (A): N 121.919 121.919 122.553 -0.634 RESID 30 (A): HA 4.511 4.511 4.710 -0.199 RESID 30 (A): CA 51.223 51.223 50.793 0.430 RESID 30 (A): CB 21.448 21.448 21.696 -0.248 RESID 30 (A): H 7.215 7.215 8.304 -1.089 RESID 31 (S): N 121.144 121.144 114.747 6.397 RESID 31 (S): HA 3.721 3.721 4.649 -0.928 RESID 31 (S): CA 60.666 60.666 59.013 1.653 RESID 31 (S): CB 61.979 61.979 63.619 -1.640 RESID 31 (S): H 8.979 8.979 8.840 0.139 RESID 32 (W): N 113.811 113.811 120.992 -7.181 RESID 32 (W): HA 4.466 4.466 4.804 -0.338 RESID 32 (W): CA 54.110 54.110 56.609 -2.499 RESID 32 (W): CB 29.431 29.431 29.920 -0.489 RESID 32 (W): H 6.228 6.228 7.755 -1.527 RESID 33 (C): N 123.310 123.310 121.787 1.523 RESID 33 (C): HA 4.913 4.913 4.786 0.127 RESID 33 (C): CA 55.462 55.462 55.532 -0.070 RESID 33 (C): CB 26.864 26.864 30.862 -3.998 RESID 33 (C): H 7.346 7.346 8.043 -0.697 RESID 34 (P): HA 4.292 4.292 4.263 0.029 RESID 34 (P): CA 65.541 65.541 64.931 0.610 RESID 34 (P): CB 32.213 32.213 31.607 0.606 RESID 35 (D): N 117.958 117.958 115.202 2.756 RESID 35 (D): HA 4.734 4.734 4.628 0.106 RESID 35 (D): CA 57.682 57.682 53.238 4.444 RESID 35 (D): CB 41.386 41.386 39.931 1.455 RESID 35 (D): H 7.757 7.757 8.497 -0.740 RESID 36 (C): N 117.708 117.708 117.446 0.262 RESID 36 (C): HA 3.364 3.364 4.592 -1.228 RESID 36 (C): CA 62.714 62.714 60.176 2.538 RESID 36 (C): CB 27.050 27.050 30.724 -3.674 RESID 36 (C): H 7.621 7.621 7.388 0.233 RESID 37 (V): N 122.173 122.173 120.788 1.385 RESID 37 (V): HA 3.551 3.551 3.734 -0.183 RESID 37 (V): CA 66.465 66.465 65.880 0.585 RESID 37 (V): CB 31.103 31.103 31.161 -0.058 RESID 37 (V): H 7.400 7.400 7.394 0.006 RESID 38 (Y): N 119.439 119.439 120.280 -0.841 RESID 38 (Y): HA 4.201 4.201 4.049 0.152 RESID 38 (Y): CA 60.196 60.196 62.230 -2.034 RESID 38 (Y): CB 37.129 37.129 38.009 -0.880 RESID 38 (Y): H 7.782 7.782 8.203 -0.421 RESID 39 (A): N 123.137 123.137 120.442 2.695 RESID 39 (A): HA 2.836 2.836 3.840 -1.004 RESID 39 (A): CA 55.290 55.290 54.899 0.391 RESID 39 (A): CB 17.075 17.075 18.101 -1.026 RESID 39 (A): H 7.118 7.118 8.424 -1.306 RESID 40 (N): N 113.073 113.073 115.746 -2.673 RESID 40 (N): HA 4.434 4.434 4.443 -0.009 RESID 40 (N): CA 55.253 55.253 55.165 0.088 RESID 40 (N): CB 36.739 36.739 38.044 -1.305 RESID 40 (N): H 7.954 7.954 7.988 -0.034 RESID 41 (S): N 118.672 118.672 116.983 1.689 RESID 41 (S): HA 4.166 4.166 4.228 -0.062 RESID 41 (S): CA 61.119 61.119 61.759 -0.640 RESID 41 (S): CB 62.321 62.321 63.003 -0.682 RESID 41 (S): H 8.097 8.097 8.014 0.083 RESID 42 (I): N 126.562 126.562 121.035 5.527 RESID 42 (I): HA 3.462 3.462 3.772 -0.310 RESID 42 (I): CA 62.316 62.316 63.574 -1.258 RESID 42 (I): CB 33.663 33.663 36.727 -3.064 RESID 42 (I): H 6.995 6.995 7.705 -0.710 N HA C CA CB H RESID 11 (A): 2.053 0.033 ----- -0.317 0.383 -0.138 RESID 12 (F): -2.165 -0.577 ----- -0.020 -1.547 -0.074 RESID 13 (V): -0.919 -0.091 ----- 0.295 0.072 0.005 RESID 14 (T): -0.320 0.010 ----- -0.391 0.456 -0.670 RESID 15 (K): -0.255 0.277 ----- -0.584 0.418 0.375 RESID 16 (A): 1.522 -0.022 ----- 0.885 -0.760 1.154 RESID 17 (E): -2.424 -0.340 ----- 0.311 0.233 0.365 RESID 18 (E): -0.840 -0.282 ----- 0.945 0.154 0.387 RESID 19 (M): 0.597 -0.262 ----- 0.101 0.789 0.815 RESID 20 (I): -3.514 -0.403 ----- 0.147 -0.835 -0.494 RESID 21 (K): -0.197 0.049 ----- -1.437 0.057 -0.285 RESID 22 (S): -0.185 -0.311 ----- -0.364 -0.593 -0.262 RESID 23 (H): -2.078 0.116 ----- -1.539 -0.228 -1.300 RESID 24 (P): ----- -0.366 ----- 0.575 -0.073 ----- RESID 25 (Y): -6.304 0.235 ----- -1.586 1.845 -0.019 RESID 26 (F): 5.564 -0.694 ----- 1.583 -0.156 0.878 RESID 27 (Q): 3.886 0.633 ----- -0.952 2.697 -0.279 RESID 28 (L): 0.638 -0.514 ----- 1.015 0.979 0.058 RESID 29 (S): 3.207 0.110 ----- -0.162 3.592 0.361 RESID 30 (A): -0.634 -0.199 ----- 0.430 -0.248 -1.089 RESID 31 (S): 6.397 -0.928 ----- 1.653 -1.640 0.139 RESID 32 (W): -7.181 -0.338 ----- -2.499 -0.489 -1.527 RESID 33 (C): 1.523 0.127 ----- -0.070 -3.998 -0.697 RESID 34 (P): ----- 0.029 ----- 0.610 0.606 ----- RESID 35 (D): 2.756 0.106 ----- 4.444 1.455 -0.740 RESID 36 (C): 0.262 -1.228 ----- 2.538 -3.674 0.233 RESID 37 (V): 1.385 -0.183 ----- 0.585 -0.058 0.006 RESID 38 (Y): -0.841 0.152 ----- -2.034 -0.880 -0.421 RESID 39 (A): 2.695 -1.004 ----- 0.391 -1.026 -1.306 RESID 40 (N): -2.673 -0.009 ----- 0.088 -1.305 -0.034 RESID 41 (S): 1.689 -0.062 ----- -0.640 -0.682 0.083 RESID 42 (I): 5.527 -0.310 ----- -1.258 -3.064 -0.710 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 31 Average Difference: -0.206 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 33 Average Difference: 0.186 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 33 Average Difference: -0.053 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 33 Average Difference: 0.234 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 31 Average Difference: 0.171 +/- 0.635 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 118.073 -1.937 RESID 10 (S): HA 4.238 4.238 4.181 0.057 RESID 10 (S): CA 59.536 59.536 61.547 -2.011 RESID 10 (S): CB 62.858 62.858 62.839 0.019 RESID 10 (S): H 8.600 8.600 8.881 -0.281 RESID 11 (A): N 125.978 125.978 123.982 1.996 RESID 11 (A): HA 4.124 4.124 4.109 0.015 RESID 11 (A): CA 54.294 54.294 54.571 -0.277 RESID 11 (A): CB 18.453 18.453 18.203 0.250 RESID 11 (A): H 8.301 8.301 8.363 -0.062 RESID 12 (F): N 116.204 116.204 116.852 -0.648 RESID 12 (F): HA 3.643 3.643 4.558 -0.915 RESID 12 (F): CA 60.691 60.691 60.268 0.423 RESID 12 (F): CB 38.510 38.510 40.453 -1.943 RESID 12 (F): H 7.521 7.521 7.821 -0.300 RESID 13 (V): N 119.293 119.293 121.353 -2.060 RESID 13 (V): HA 3.361 3.361 3.517 -0.156 RESID 13 (V): CA 67.107 67.107 67.899 -0.792 RESID 13 (V): CB 31.468 31.468 31.508 -0.040 RESID 13 (V): H 7.693 7.693 8.672 -0.979 RESID 14 (T): N 114.423 114.423 115.210 -0.787 RESID 14 (T): HA 3.949 3.949 3.922 0.027 RESID 14 (T): CA 66.076 66.076 66.823 -0.747 RESID 14 (T): CB 68.449 68.449 68.511 -0.062 RESID 14 (T): H 7.902 7.902 8.218 -0.316 RESID 15 (K): N 120.738 120.738 121.107 -0.369 RESID 15 (K): HA 4.166 4.166 4.039 0.127 RESID 15 (K): CA 58.584 58.584 59.506 -0.922 RESID 15 (K): CB 32.325 32.325 32.265 0.060 RESID 15 (K): H 7.738 7.738 7.922 -0.184 RESID 16 (A): N 123.499 123.499 122.177 1.322 RESID 16 (A): HA 3.867 3.867 3.995 -0.128 RESID 16 (A): CA 55.804 55.804 55.264 0.540 RESID 16 (A): CB 17.349 17.349 17.925 -0.576 RESID 16 (A): H 8.597 8.597 8.242 0.355 RESID 17 (E): N 115.381 115.381 117.986 -2.605 RESID 17 (E): HA 3.656 3.656 3.828 -0.172 RESID 17 (E): CA 59.350 59.350 59.487 -0.137 RESID 17 (E): CB 29.212 29.212 29.386 -0.174 RESID 17 (E): H 8.033 8.033 7.840 0.193 RESID 18 (E): N 118.231 118.231 119.089 -0.858 RESID 18 (E): HA 3.857 3.857 4.059 -0.202 RESID 18 (E): CA 59.105 59.105 58.613 0.492 RESID 18 (E): CB 29.236 29.236 29.461 -0.225 RESID 18 (E): H 7.884 7.884 7.463 0.421 RESID 19 (M): N 119.064 119.064 118.549 0.515 RESID 19 (M): HA 3.893 3.893 4.252 -0.359 RESID 19 (M): CA 60.090 60.090 57.245 2.845 RESID 19 (M): CB 33.764 33.764 32.644 1.120 RESID 19 (M): H 8.384 8.384 7.558 0.826 RESID 20 (I): N 111.356 111.356 114.561 -3.205 RESID 20 (I): HA 3.822 3.822 4.066 -0.244 RESID 20 (I): CA 63.650 63.650 63.440 0.210 RESID 20 (I): CB 36.558 36.558 37.023 -0.465 RESID 20 (I): H 7.472 7.472 7.758 -0.286 RESID 21 (K): N 119.838 119.838 121.162 -1.324 RESID 21 (K): HA 4.051 4.051 3.968 0.083 RESID 21 (K): CA 57.686 57.686 59.523 -1.837 RESID 21 (K): CB 32.295 32.295 32.034 0.261 RESID 21 (K): H 7.356 7.356 7.529 -0.173 RESID 22 (S): N 111.769 111.769 111.515 0.254 RESID 22 (S): HA 4.142 4.142 4.382 -0.240 RESID 22 (S): CA 59.093 59.093 59.962 -0.869 RESID 22 (S): CB 63.622 63.622 64.162 -0.540 RESID 22 (S): H 7.420 7.420 7.727 -0.307 RESID 23 (H): N 117.400 117.400 119.695 -2.295 RESID 23 (H): HA 5.082 5.082 5.105 -0.023 RESID 23 (H): CA 51.899 51.899 53.920 -2.021 RESID 23 (H): CB 29.480 29.480 30.657 -1.177 RESID 23 (H): H 6.849 6.849 7.600 -0.751 RESID 24 (P): HA 4.071 4.071 4.499 -0.428 RESID 24 (P): CA 64.797 64.797 64.035 0.762 RESID 24 (P): CB 31.703 31.703 32.138 -0.435 RESID 25 (Y): N 113.093 113.093 119.866 -6.773 RESID 25 (Y): HA 4.998 4.998 4.843 0.155 RESID 25 (Y): CA 55.989 55.989 57.253 -1.264 RESID 25 (Y): CB 38.525 38.525 36.657 1.867 RESID 25 (Y): H 7.830 7.830 8.074 -0.244 RESID 26 (F): N 127.175 127.175 121.450 5.725 RESID 26 (F): HA 5.315 5.315 5.847 -0.532 RESID 26 (F): CA 56.685 56.685 56.383 0.302 RESID 26 (F): CB 42.995 42.995 43.344 -0.350 RESID 26 (F): H 9.123 9.123 8.362 0.761 RESID 27 (Q): N 128.714 128.714 122.952 5.762 RESID 27 (Q): HA 5.340 5.340 4.795 0.545 RESID 27 (Q): CA 53.369 53.369 54.560 -1.191 RESID 27 (Q): CB 34.871 34.871 33.049 1.822 RESID 27 (Q): H 8.452 8.452 8.501 -0.049 RESID 28 (L): N 130.057 130.057 128.256 1.801 RESID 28 (L): HA 4.428 4.428 4.605 -0.177 RESID 28 (L): CA 54.917 54.917 54.076 0.841 RESID 28 (L): CB 42.777 42.777 42.235 0.542 RESID 28 (L): H 8.725 8.725 9.086 -0.361 RESID 29 (S): N 122.598 122.598 118.443 4.155 RESID 29 (S): HA 4.807 4.807 4.896 -0.089 RESID 29 (S): CA 56.103 56.103 57.156 -1.053 RESID 29 (S): CB 68.677 68.677 65.957 2.720 RESID 29 (S): H 8.540 8.540 8.058 0.482 RESID 30 (A): N 121.919 121.919 121.508 0.411 RESID 30 (A): HA 4.511 4.511 4.715 -0.204 RESID 30 (A): CA 51.223 51.223 51.282 -0.060 RESID 30 (A): CB 21.448 21.448 21.634 -0.186 RESID 30 (A): H 7.215 7.215 8.336 -1.121 RESID 31 (S): N 121.144 121.144 114.312 6.832 RESID 31 (S): HA 3.721 3.721 4.555 -0.834 RESID 31 (S): CA 60.666 60.666 59.147 1.519 RESID 31 (S): CB 61.979 61.979 63.641 -1.662 RESID 31 (S): H 8.979 8.979 8.830 0.149 RESID 32 (W): N 113.811 113.811 121.689 -7.878 RESID 32 (W): HA 4.466 4.466 4.654 -0.188 RESID 32 (W): CA 54.110 54.110 57.484 -3.374 RESID 32 (W): CB 29.431 29.431 29.666 -0.235 RESID 32 (W): H 6.228 6.228 8.345 -2.117 RESID 33 (C): N 123.310 123.310 120.225 3.085 RESID 33 (C): HA 4.913 4.913 4.434 0.479 RESID 33 (C): CA 55.462 55.462 56.753 -1.291 RESID 33 (C): CB 26.864 26.864 28.891 -2.027 RESID 33 (C): H 7.346 7.346 7.743 -0.397 RESID 34 (P): HA 4.292 4.292 4.289 0.003 RESID 34 (P): CA 65.541 65.541 64.901 0.640 RESID 34 (P): CB 32.213 32.213 31.939 0.274 RESID 35 (D): N 117.958 117.958 117.683 0.275 RESID 35 (D): HA 4.734 4.734 4.366 0.368 RESID 35 (D): CA 57.682 57.682 56.641 1.041 RESID 35 (D): CB 41.386 41.386 39.175 2.211 RESID 35 (D): H 7.757 7.757 8.643 -0.886 RESID 36 (C): N 117.708 117.708 117.039 0.669 RESID 36 (C): HA 3.364 3.364 4.262 -0.898 RESID 36 (C): CA 62.714 62.714 62.536 0.178 RESID 36 (C): CB 27.050 27.050 27.391 -0.341 RESID 36 (C): H 7.621 7.621 8.211 -0.590 RESID 37 (V): N 122.173 122.173 120.121 2.052 RESID 37 (V): HA 3.551 3.551 3.730 -0.179 RESID 37 (V): CA 66.465 66.465 66.397 0.068 RESID 37 (V): CB 31.103 31.103 31.096 0.007 RESID 37 (V): H 7.400 7.400 7.326 0.074 RESID 38 (Y): N 119.439 119.439 121.554 -2.115 RESID 38 (Y): HA 4.201 4.201 3.957 0.244 RESID 38 (Y): CA 60.196 60.196 62.394 -2.198 RESID 38 (Y): CB 37.129 37.129 38.087 -0.959 RESID 38 (Y): H 7.782 7.782 7.577 0.205 RESID 39 (A): N 123.137 123.137 120.193 2.944 RESID 39 (A): HA 2.836 2.836 3.761 -0.925 RESID 39 (A): CA 55.290 55.290 55.089 0.201 RESID 39 (A): CB 17.075 17.075 18.168 -1.093 RESID 39 (A): H 7.118 7.118 7.874 -0.756 RESID 40 (N): N 113.073 113.073 115.761 -2.688 RESID 40 (N): HA 4.434 4.434 4.445 -0.011 RESID 40 (N): CA 55.253 55.253 56.212 -0.960 RESID 40 (N): CB 36.739 36.739 38.572 -1.833 RESID 40 (N): H 7.954 7.954 8.019 -0.065 RESID 41 (S): N 118.672 118.672 117.428 1.244 RESID 41 (S): HA 4.166 4.166 4.124 0.042 RESID 41 (S): CA 61.119 61.119 61.856 -0.737 RESID 41 (S): CB 62.321 62.321 63.032 -0.711 RESID 41 (S): H 8.097 8.097 8.051 0.046 RESID 42 (I): N 126.562 126.562 120.839 5.723 RESID 42 (I): HA 3.462 3.462 3.781 -0.319 RESID 42 (I): CA 62.316 62.316 63.807 -1.491 RESID 42 (I): CB 33.663 33.663 36.874 -3.211 RESID 42 (I): H 6.995 6.995 7.708 -0.713 N HA C CA CB H RESID 11 (A): 1.996 0.015 ----- -0.277 0.250 -0.062 RESID 12 (F): -0.648 -0.915 ----- 0.423 -1.943 -0.300 RESID 13 (V): -2.060 -0.156 ----- -0.792 -0.040 -0.979 RESID 14 (T): -0.787 0.027 ----- -0.747 -0.062 -0.316 RESID 15 (K): -0.369 0.127 ----- -0.922 0.060 -0.184 RESID 16 (A): 1.322 -0.128 ----- 0.540 -0.576 0.355 RESID 17 (E): -2.605 -0.172 ----- -0.137 -0.174 0.193 RESID 18 (E): -0.858 -0.202 ----- 0.492 -0.225 0.421 RESID 19 (M): 0.515 -0.359 ----- 2.845 1.120 0.826 RESID 20 (I): -3.205 -0.244 ----- 0.210 -0.465 -0.286 RESID 21 (K): -1.324 0.083 ----- -1.837 0.261 -0.173 RESID 22 (S): 0.254 -0.240 ----- -0.869 -0.540 -0.307 RESID 23 (H): -2.295 -0.023 ----- -2.021 -1.177 -0.751 RESID 24 (P): ----- -0.428 ----- 0.762 -0.435 ----- RESID 25 (Y): -6.773 0.155 ----- -1.264 1.867 -0.244 RESID 26 (F): 5.725 -0.532 ----- 0.302 -0.350 0.761 RESID 27 (Q): 5.762 0.545 ----- -1.191 1.822 -0.049 RESID 28 (L): 1.801 -0.177 ----- 0.841 0.542 -0.361 RESID 29 (S): 4.155 -0.089 ----- -1.053 2.720 0.482 RESID 30 (A): 0.411 -0.204 ----- -0.060 -0.186 -1.121 RESID 31 (S): 6.832 -0.834 ----- 1.519 -1.662 0.149 RESID 32 (W): -7.878 -0.188 ----- -3.374 -0.235 -2.117 RESID 33 (C): 3.085 0.479 ----- -1.291 -2.027 -0.397 RESID 34 (P): ----- 0.003 ----- 0.640 0.274 ----- RESID 35 (D): 0.275 0.368 ----- 1.041 2.211 -0.886 RESID 36 (C): 0.669 -0.898 ----- 0.178 -0.341 -0.590 RESID 37 (V): 2.052 -0.179 ----- 0.068 0.007 0.074 RESID 38 (Y): -2.115 0.244 ----- -2.198 -0.959 0.205 RESID 39 (A): 2.944 -0.925 ----- 0.201 -1.093 -0.756 RESID 40 (N): -2.688 -0.011 ----- -0.960 -1.833 -0.065 RESID 41 (S): 1.244 0.042 ----- -0.737 -0.711 0.046 RESID 42 (I): 5.723 -0.319 ----- -1.491 -3.211 -0.713 DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 31 Average Difference: -0.298 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 33 Average Difference: 0.154 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 33 Average Difference: 0.399 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 33 Average Difference: 0.215 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 31 Average Difference: 0.240 +/- 0.591 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 117.772 -1.636 RESID 10 (S): HA 4.238 4.238 4.209 0.029 RESID 10 (S): CA 59.536 59.536 60.432 -0.896 RESID 10 (S): CB 62.858 62.858 63.063 -0.205 RESID 10 (S): H 8.600 8.600 8.552 0.048 RESID 11 (A): N 125.978 125.978 123.100 2.878 RESID 11 (A): HA 4.124 4.124 4.226 -0.102 RESID 11 (A): CA 54.294 54.294 54.081 0.213 RESID 11 (A): CB 18.453 18.453 18.463 -0.010 RESID 11 (A): H 8.301 8.301 8.248 0.053 RESID 12 (F): N 116.204 116.204 117.010 -0.806 RESID 12 (F): HA 3.643 3.643 4.547 -0.904 RESID 12 (F): CA 60.691 60.691 60.048 0.643 RESID 12 (F): CB 38.510 38.510 42.127 -3.617 RESID 12 (F): H 7.521 7.521 7.737 -0.216 RESID 13 (V): N 119.293 119.293 120.124 -0.831 RESID 13 (V): HA 3.361 3.361 3.510 -0.149 RESID 13 (V): CA 67.107 67.107 66.415 0.693 RESID 13 (V): CB 31.468 31.468 30.688 0.780 RESID 13 (V): H 7.693 7.693 8.601 -0.908 RESID 14 (T): N 114.423 114.423 114.631 -0.208 RESID 14 (T): HA 3.949 3.949 3.866 0.083 RESID 14 (T): CA 66.076 66.076 66.921 -0.845 RESID 14 (T): CB 68.449 68.449 68.430 0.019 RESID 14 (T): H 7.902 7.902 7.550 0.352 RESID 15 (K): N 120.738 120.738 120.138 0.600 RESID 15 (K): HA 4.166 4.166 3.983 0.183 RESID 15 (K): CA 58.584 58.584 59.177 -0.593 RESID 15 (K): CB 32.325 32.325 31.691 0.634 RESID 15 (K): H 7.738 7.738 8.181 -0.443 RESID 16 (A): N 123.499 123.499 121.841 1.658 RESID 16 (A): HA 3.867 3.867 3.871 -0.004 RESID 16 (A): CA 55.804 55.804 55.008 0.796 RESID 16 (A): CB 17.349 17.349 18.027 -0.678 RESID 16 (A): H 8.597 8.597 7.490 1.107 RESID 17 (E): N 115.381 115.381 117.789 -2.408 RESID 17 (E): HA 3.656 3.656 3.931 -0.275 RESID 17 (E): CA 59.350 59.350 58.850 0.500 RESID 17 (E): CB 29.212 29.212 29.183 0.029 RESID 17 (E): H 8.033 8.033 7.737 0.296 RESID 18 (E): N 118.231 118.231 120.233 -2.002 RESID 18 (E): HA 3.857 3.857 4.012 -0.155 RESID 18 (E): CA 59.105 59.105 59.188 -0.083 RESID 18 (E): CB 29.236 29.236 29.255 -0.019 RESID 18 (E): H 7.884 7.884 7.912 -0.028 RESID 19 (M): N 119.064 119.064 117.959 1.105 RESID 19 (M): HA 3.893 3.893 3.966 -0.073 RESID 19 (M): CA 60.090 60.090 59.311 0.779 RESID 19 (M): CB 33.764 33.764 32.595 1.169 RESID 19 (M): H 8.384 8.384 7.760 0.624 RESID 20 (I): N 111.356 111.356 114.302 -2.946 RESID 20 (I): HA 3.822 3.822 4.159 -0.337 RESID 20 (I): CA 63.650 63.650 63.364 0.286 RESID 20 (I): CB 36.558 36.558 37.356 -0.798 RESID 20 (I): H 7.472 7.472 7.457 0.015 RESID 21 (K): N 119.838 119.838 121.538 -1.700 RESID 21 (K): HA 4.051 4.051 4.024 0.027 RESID 21 (K): CA 57.686 57.686 58.968 -1.282 RESID 21 (K): CB 32.295 32.295 31.848 0.447 RESID 21 (K): H 7.356 7.356 7.752 -0.396 RESID 22 (S): N 111.769 111.769 112.232 -0.463 RESID 22 (S): HA 4.142 4.142 4.416 -0.274 RESID 22 (S): CA 59.093 59.093 59.928 -0.835 RESID 22 (S): CB 63.622 63.622 64.264 -0.642 RESID 22 (S): H 7.420 7.420 7.518 -0.098 RESID 23 (H): N 117.400 117.400 119.694 -2.294 RESID 23 (H): HA 5.082 5.082 5.015 0.067 RESID 23 (H): CA 51.899 51.899 53.210 -1.311 RESID 23 (H): CB 29.480 29.480 30.759 -1.279 RESID 23 (H): H 6.849 6.849 7.536 -0.687 RESID 24 (P): HA 4.071 4.071 4.449 -0.378 RESID 24 (P): CA 64.797 64.797 64.159 0.638 RESID 24 (P): CB 31.703 31.703 32.231 -0.528 RESID 25 (Y): N 113.093 113.093 117.766 -4.673 RESID 25 (Y): HA 4.998 4.998 4.803 0.195 RESID 25 (Y): CA 55.989 55.989 56.974 -0.985 RESID 25 (Y): CB 38.525 38.525 36.808 1.717 RESID 25 (Y): H 7.830 7.830 8.140 -0.310 RESID 26 (F): N 127.175 127.175 121.991 5.184 RESID 26 (F): HA 5.315 5.315 5.829 -0.514 RESID 26 (F): CA 56.685 56.685 55.324 1.361 RESID 26 (F): CB 42.995 42.995 43.219 -0.224 RESID 26 (F): H 9.123 9.123 8.121 1.002 RESID 27 (Q): N 128.714 128.714 124.325 4.389 RESID 27 (Q): HA 5.340 5.340 4.731 0.609 RESID 27 (Q): CA 53.369 53.369 54.392 -1.023 RESID 27 (Q): CB 34.871 34.871 33.569 1.302 RESID 27 (Q): H 8.452 8.452 7.981 0.471 RESID 28 (L): N 130.057 130.057 129.110 0.947 RESID 28 (L): HA 4.428 4.428 5.190 -0.762 RESID 28 (L): CA 54.917 54.917 53.517 1.401 RESID 28 (L): CB 42.777 42.777 44.533 -1.756 RESID 28 (L): H 8.725 8.725 8.789 -0.064 RESID 29 (S): N 122.598 122.598 121.381 1.217 RESID 29 (S): HA 4.807 4.807 4.858 -0.051 RESID 29 (S): CA 56.103 56.103 56.581 -0.478 RESID 29 (S): CB 68.677 68.677 66.674 2.003 RESID 29 (S): H 8.540 8.540 8.012 0.528 RESID 30 (A): N 121.919 121.919 123.648 -1.729 RESID 30 (A): HA 4.511 4.511 4.405 0.106 RESID 30 (A): CA 51.223 51.223 54.060 -2.837 RESID 30 (A): CB 21.448 21.448 19.175 2.273 RESID 30 (A): H 7.215 7.215 8.232 -1.017 RESID 31 (S): N 121.144 121.144 110.702 10.442 RESID 31 (S): HA 3.721 3.721 4.126 -0.405 RESID 31 (S): CA 60.666 60.666 58.220 2.446 RESID 31 (S): CB 61.979 61.979 62.990 -1.011 RESID 31 (S): H 8.979 8.979 7.782 1.197 RESID 32 (W): N 113.811 113.811 121.891 -8.080 RESID 32 (W): HA 4.466 4.466 4.894 -0.428 RESID 32 (W): CA 54.110 54.110 56.472 -2.362 RESID 32 (W): CB 29.431 29.431 30.539 -1.108 RESID 32 (W): H 6.228 6.228 7.668 -1.440 RESID 33 (C): N 123.310 123.310 121.224 2.086 RESID 33 (C): HA 4.913 4.913 4.675 0.238 RESID 33 (C): CA 55.462 55.462 57.447 -1.985 RESID 33 (C): CB 26.864 26.864 30.112 -3.248 RESID 33 (C): H 7.346 7.346 8.094 -0.748 RESID 34 (P): HA 4.292 4.292 4.375 -0.083 RESID 34 (P): CA 65.541 65.541 65.482 0.059 RESID 34 (P): CB 32.213 32.213 31.720 0.493 RESID 35 (D): N 117.958 117.958 117.710 0.248 RESID 35 (D): HA 4.734 4.734 4.583 0.151 RESID 35 (D): CA 57.682 57.682 56.880 0.802 RESID 35 (D): CB 41.386 41.386 40.595 0.791 RESID 35 (D): H 7.757 7.757 8.725 -0.968 RESID 36 (C): N 117.708 117.708 118.332 -0.624 RESID 36 (C): HA 3.364 3.364 4.223 -0.859 RESID 36 (C): CA 62.714 62.714 62.645 0.069 RESID 36 (C): CB 27.050 27.050 27.413 -0.363 RESID 36 (C): H 7.621 7.621 7.944 -0.323 RESID 37 (V): N 122.173 122.173 120.799 1.374 RESID 37 (V): HA 3.551 3.551 3.754 -0.203 RESID 37 (V): CA 66.465 66.465 66.500 -0.035 RESID 37 (V): CB 31.103 31.103 32.169 -1.066 RESID 37 (V): H 7.400 7.400 8.170 -0.770 RESID 38 (Y): N 119.439 119.439 120.195 -0.756 RESID 38 (Y): HA 4.201 4.201 4.056 0.145 RESID 38 (Y): CA 60.196 60.196 62.002 -1.806 RESID 38 (Y): CB 37.129 37.129 38.062 -0.933 RESID 38 (Y): H 7.782 7.782 7.733 0.049 RESID 39 (A): N 123.137 123.137 120.399 2.738 RESID 39 (A): HA 2.836 2.836 3.907 -1.071 RESID 39 (A): CA 55.290 55.290 55.221 0.070 RESID 39 (A): CB 17.075 17.075 18.266 -1.191 RESID 39 (A): H 7.118 7.118 7.795 -0.677 RESID 40 (N): N 113.073 113.073 115.963 -2.890 RESID 40 (N): HA 4.434 4.434 4.425 0.009 RESID 40 (N): CA 55.253 55.253 56.325 -1.073 RESID 40 (N): CB 36.739 36.739 38.591 -1.852 RESID 40 (N): H 7.954 7.954 8.032 -0.078 RESID 41 (S): N 118.672 118.672 117.110 1.562 RESID 41 (S): HA 4.166 4.166 4.180 -0.014 RESID 41 (S): CA 61.119 61.119 61.738 -0.619 RESID 41 (S): CB 62.321 62.321 62.940 -0.619 RESID 41 (S): H 8.097 8.097 8.165 -0.068 RESID 42 (I): N 126.562 126.562 121.261 5.301 RESID 42 (I): HA 3.462 3.462 3.959 -0.497 RESID 42 (I): CA 62.316 62.316 63.788 -1.472 RESID 42 (I): CB 33.663 33.663 36.957 -3.294 RESID 42 (I): H 6.995 6.995 7.650 -0.655 N HA C CA CB H RESID 11 (A): 2.878 -0.102 ----- 0.213 -0.010 0.053 RESID 12 (F): -0.806 -0.904 ----- 0.643 -3.617 -0.216 RESID 13 (V): -0.831 -0.149 ----- 0.693 0.780 -0.908 RESID 14 (T): -0.208 0.083 ----- -0.845 0.019 0.352 RESID 15 (K): 0.600 0.183 ----- -0.593 0.634 -0.443 RESID 16 (A): 1.658 -0.004 ----- 0.796 -0.678 1.107 RESID 17 (E): -2.408 -0.275 ----- 0.500 0.029 0.296 RESID 18 (E): -2.002 -0.155 ----- -0.083 -0.019 -0.028 RESID 19 (M): 1.105 -0.073 ----- 0.779 1.169 0.624 RESID 20 (I): -2.946 -0.337 ----- 0.286 -0.798 0.015 RESID 21 (K): -1.700 0.027 ----- -1.282 0.447 -0.396 RESID 22 (S): -0.463 -0.274 ----- -0.835 -0.642 -0.098 RESID 23 (H): -2.294 0.067 ----- -1.311 -1.279 -0.687 RESID 24 (P): ----- -0.378 ----- 0.638 -0.528 ----- RESID 25 (Y): -4.673 0.195 ----- -0.985 1.717 -0.310 RESID 26 (F): 5.184 -0.514 ----- 1.361 -0.224 1.002 RESID 27 (Q): 4.389 0.609 ----- -1.023 1.302 0.471 RESID 28 (L): 0.947 -0.762 ----- 1.401 -1.756 -0.064 RESID 29 (S): 1.217 -0.051 ----- -0.478 2.003 0.528 RESID 30 (A): -1.729 0.106 ----- -2.837 2.273 -1.017 RESID 31 (S): 10.442 -0.405 ----- 2.446 -1.011 1.197 RESID 32 (W): -8.080 -0.428 ----- -2.362 -1.108 -1.440 RESID 33 (C): 2.086 0.238 ----- -1.985 -3.248 -0.748 RESID 34 (P): ----- -0.083 ----- 0.059 0.493 ----- RESID 35 (D): 0.248 0.151 ----- 0.802 0.791 -0.968 RESID 36 (C): -0.624 -0.859 ----- 0.069 -0.363 -0.323 RESID 37 (V): 1.374 -0.203 ----- -0.035 -1.066 -0.770 RESID 38 (Y): -0.756 0.145 ----- -1.806 -0.933 0.049 RESID 39 (A): 2.738 -1.071 ----- 0.070 -1.191 -0.677 RESID 40 (N): -2.890 0.009 ----- -1.073 -1.852 -0.078 RESID 41 (S): 1.562 -0.014 ----- -0.619 -0.619 -0.068 RESID 42 (I): 5.301 -0.497 ----- -1.472 -3.294 -0.655 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 31 Average Difference: -0.248 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 33 Average Difference: 0.173 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 33 Average Difference: 0.296 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 33 Average Difference: 0.387 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 31 Average Difference: 0.134 +/- 0.638 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 115.450 0.686 RESID 10 (S): HA 4.238 4.238 4.029 0.209 RESID 10 (S): CA 59.536 59.536 60.935 -1.399 RESID 10 (S): CB 62.858 62.858 62.097 0.761 RESID 10 (S): H 8.600 8.600 8.501 0.099 RESID 11 (A): N 125.978 125.978 123.388 2.590 RESID 11 (A): HA 4.124 4.124 3.957 0.167 RESID 11 (A): CA 54.294 54.294 55.228 -0.934 RESID 11 (A): CB 18.453 18.453 18.706 -0.253 RESID 11 (A): H 8.301 8.301 8.241 0.060 RESID 12 (F): N 116.204 116.204 118.516 -2.312 RESID 12 (F): HA 3.643 3.643 4.421 -0.778 RESID 12 (F): CA 60.691 60.691 59.921 0.770 RESID 12 (F): CB 38.510 38.510 38.751 -0.241 RESID 12 (F): H 7.521 7.521 8.100 -0.579 RESID 13 (V): N 119.293 119.293 120.085 -0.792 RESID 13 (V): HA 3.361 3.361 3.649 -0.288 RESID 13 (V): CA 67.107 67.107 65.956 1.151 RESID 13 (V): CB 31.468 31.468 31.087 0.382 RESID 13 (V): H 7.693 7.693 7.943 -0.250 RESID 14 (T): N 114.423 114.423 116.045 -1.622 RESID 14 (T): HA 3.949 3.949 3.936 0.013 RESID 14 (T): CA 66.076 66.076 67.459 -1.383 RESID 14 (T): CB 68.449 68.449 68.505 -0.056 RESID 14 (T): H 7.902 7.902 8.689 -0.787 RESID 15 (K): N 120.738 120.738 122.097 -1.359 RESID 15 (K): HA 4.166 4.166 4.130 0.036 RESID 15 (K): CA 58.584 58.584 59.543 -0.959 RESID 15 (K): CB 32.325 32.325 32.176 0.149 RESID 15 (K): H 7.738 7.738 7.457 0.281 RESID 16 (A): N 123.499 123.499 121.812 1.687 RESID 16 (A): HA 3.867 3.867 4.008 -0.141 RESID 16 (A): CA 55.804 55.804 55.177 0.627 RESID 16 (A): CB 17.349 17.349 18.024 -0.675 RESID 16 (A): H 8.597 8.597 7.971 0.626 RESID 17 (E): N 115.381 115.381 118.316 -2.935 RESID 17 (E): HA 3.656 3.656 3.962 -0.306 RESID 17 (E): CA 59.350 59.350 59.472 -0.122 RESID 17 (E): CB 29.212 29.212 29.611 -0.399 RESID 17 (E): H 8.033 8.033 7.811 0.222 RESID 18 (E): N 118.231 118.231 119.674 -1.443 RESID 18 (E): HA 3.857 3.857 3.983 -0.126 RESID 18 (E): CA 59.105 59.105 58.964 0.141 RESID 18 (E): CB 29.236 29.236 29.476 -0.240 RESID 18 (E): H 7.884 7.884 8.369 -0.485 RESID 19 (M): N 119.064 119.064 118.680 0.384 RESID 19 (M): HA 3.893 3.893 4.162 -0.269 RESID 19 (M): CA 60.090 60.090 59.003 1.087 RESID 19 (M): CB 33.764 33.764 32.908 0.856 RESID 19 (M): H 8.384 8.384 7.634 0.750 RESID 20 (I): N 111.356 111.356 114.854 -3.498 RESID 20 (I): HA 3.822 3.822 4.311 -0.489 RESID 20 (I): CA 63.650 63.650 63.243 0.407 RESID 20 (I): CB 36.558 36.558 37.280 -0.722 RESID 20 (I): H 7.472 7.472 7.570 -0.098 RESID 21 (K): N 119.838 119.838 120.952 -1.114 RESID 21 (K): HA 4.051 4.051 3.938 0.113 RESID 21 (K): CA 57.686 57.686 59.882 -2.196 RESID 21 (K): CB 32.295 32.295 32.089 0.206 RESID 21 (K): H 7.356 7.356 7.776 -0.420 RESID 22 (S): N 111.769 111.769 112.085 -0.316 RESID 22 (S): HA 4.142 4.142 4.341 -0.199 RESID 22 (S): CA 59.093 59.093 59.585 -0.492 RESID 22 (S): CB 63.622 63.622 63.858 -0.236 RESID 22 (S): H 7.420 7.420 7.620 -0.201 RESID 23 (H): N 117.400 117.400 119.961 -2.561 RESID 23 (H): HA 5.082 5.082 5.096 -0.014 RESID 23 (H): CA 51.899 51.899 53.270 -1.371 RESID 23 (H): CB 29.480 29.480 29.893 -0.413 RESID 23 (H): H 6.849 6.849 7.579 -0.730 RESID 24 (P): HA 4.071 4.071 4.609 -0.538 RESID 24 (P): CA 64.797 64.797 64.380 0.417 RESID 24 (P): CB 31.703 31.703 32.445 -0.742 RESID 25 (Y): N 113.093 113.093 119.438 -6.345 RESID 25 (Y): HA 4.998 4.998 4.819 0.179 RESID 25 (Y): CA 55.989 55.989 57.141 -1.151 RESID 25 (Y): CB 38.525 38.525 36.737 1.788 RESID 25 (Y): H 7.830 7.830 8.145 -0.315 RESID 26 (F): N 127.175 127.175 121.450 5.725 RESID 26 (F): HA 5.315 5.315 5.666 -0.351 RESID 26 (F): CA 56.685 56.685 56.288 0.397 RESID 26 (F): CB 42.995 42.995 43.393 -0.398 RESID 26 (F): H 9.123 9.123 8.253 0.870 RESID 27 (Q): N 128.714 128.714 123.625 5.089 RESID 27 (Q): HA 5.340 5.340 4.827 0.513 RESID 27 (Q): CA 53.369 53.369 54.755 -1.386 RESID 27 (Q): CB 34.871 34.871 31.491 3.380 RESID 27 (Q): H 8.452 8.452 8.768 -0.316 RESID 28 (L): N 130.057 130.057 130.008 0.049 RESID 28 (L): HA 4.428 4.428 4.891 -0.463 RESID 28 (L): CA 54.917 54.917 55.095 -0.178 RESID 28 (L): CB 42.777 42.777 41.796 0.981 RESID 28 (L): H 8.725 8.725 8.492 0.233 RESID 29 (S): N 122.598 122.598 119.772 2.826 RESID 29 (S): HA 4.807 4.807 4.783 0.024 RESID 29 (S): CA 56.103 56.103 56.236 -0.133 RESID 29 (S): CB 68.677 68.677 65.690 2.987 RESID 29 (S): H 8.540 8.540 8.685 -0.145 RESID 30 (A): N 121.919 121.919 123.819 -1.900 RESID 30 (A): HA 4.511 4.511 4.503 0.008 RESID 30 (A): CA 51.223 51.223 50.266 0.957 RESID 30 (A): CB 21.448 21.448 20.018 1.430 RESID 30 (A): H 7.215 7.215 8.156 -0.941 RESID 31 (S): N 121.144 121.144 116.677 4.467 RESID 31 (S): HA 3.721 3.721 4.535 -0.814 RESID 31 (S): CA 60.666 60.666 58.307 2.358 RESID 31 (S): CB 61.979 61.979 62.693 -0.714 RESID 31 (S): H 8.979 8.979 8.943 0.036 RESID 32 (W): N 113.811 113.811 121.204 -7.393 RESID 32 (W): HA 4.466 4.466 4.692 -0.226 RESID 32 (W): CA 54.110 54.110 57.455 -3.345 RESID 32 (W): CB 29.431 29.431 30.458 -1.027 RESID 32 (W): H 6.228 6.228 7.960 -1.732 RESID 33 (C): N 123.310 123.310 122.308 1.002 RESID 33 (C): HA 4.913 4.913 4.768 0.145 RESID 33 (C): CA 55.462 55.462 56.324 -0.862 RESID 33 (C): CB 26.864 26.864 27.878 -1.014 RESID 33 (C): H 7.346 7.346 8.224 -0.878 RESID 34 (P): HA 4.292 4.292 4.378 -0.086 RESID 34 (P): CA 65.541 65.541 65.077 0.464 RESID 34 (P): CB 32.213 32.213 32.094 0.119 RESID 35 (D): N 117.958 117.958 118.785 -0.827 RESID 35 (D): HA 4.734 4.734 4.447 0.287 RESID 35 (D): CA 57.682 57.682 56.845 0.837 RESID 35 (D): CB 41.386 41.386 40.026 1.360 RESID 35 (D): H 7.757 7.757 8.881 -1.124 RESID 36 (C): N 117.708 117.708 117.112 0.596 RESID 36 (C): HA 3.364 3.364 4.313 -0.949 RESID 36 (C): CA 62.714 62.714 62.457 0.257 RESID 36 (C): CB 27.050 27.050 27.398 -0.348 RESID 36 (C): H 7.621 7.621 7.806 -0.185 RESID 37 (V): N 122.173 122.173 120.135 2.038 RESID 37 (V): HA 3.551 3.551 3.671 -0.120 RESID 37 (V): CA 66.465 66.465 66.386 0.079 RESID 37 (V): CB 31.103 31.103 31.127 -0.024 RESID 37 (V): H 7.400 7.400 7.570 -0.170 RESID 38 (Y): N 119.439 119.439 121.226 -1.787 RESID 38 (Y): HA 4.201 4.201 4.083 0.118 RESID 38 (Y): CA 60.196 60.196 62.363 -2.167 RESID 38 (Y): CB 37.129 37.129 37.989 -0.860 RESID 38 (Y): H 7.782 7.782 7.687 0.095 RESID 39 (A): N 123.137 123.137 119.747 3.390 RESID 39 (A): HA 2.836 2.836 4.008 -1.172 RESID 39 (A): CA 55.290 55.290 55.396 -0.106 RESID 39 (A): CB 17.075 17.075 18.221 -1.146 RESID 39 (A): H 7.118 7.118 8.228 -1.110 RESID 40 (N): N 113.073 113.073 116.237 -3.164 RESID 40 (N): HA 4.434 4.434 4.846 -0.412 RESID 40 (N): CA 55.253 55.253 56.361 -1.108 RESID 40 (N): CB 36.739 36.739 38.386 -1.647 RESID 40 (N): H 7.954 7.954 7.628 0.326 RESID 41 (S): N 118.672 118.672 117.290 1.382 RESID 41 (S): HA 4.166 4.166 4.172 -0.006 RESID 41 (S): CA 61.119 61.119 62.130 -1.012 RESID 41 (S): CB 62.321 62.321 62.856 -0.535 RESID 41 (S): H 8.097 8.097 8.149 -0.052 RESID 42 (I): N 126.562 126.562 120.253 6.309 RESID 42 (I): HA 3.462 3.462 3.844 -0.382 RESID 42 (I): CA 62.316 62.316 62.796 -0.480 RESID 42 (I): CB 33.663 33.663 36.772 -3.109 RESID 42 (I): H 6.995 6.995 7.455 -0.460 N HA C CA CB H RESID 11 (A): 2.590 0.167 ----- -0.934 -0.253 0.060 RESID 12 (F): -2.312 -0.778 ----- 0.770 -0.241 -0.579 RESID 13 (V): -0.792 -0.288 ----- 1.151 0.382 -0.250 RESID 14 (T): -1.622 0.013 ----- -1.383 -0.056 -0.787 RESID 15 (K): -1.359 0.036 ----- -0.959 0.149 0.281 RESID 16 (A): 1.687 -0.141 ----- 0.627 -0.675 0.626 RESID 17 (E): -2.935 -0.306 ----- -0.122 -0.399 0.222 RESID 18 (E): -1.443 -0.126 ----- 0.141 -0.240 -0.485 RESID 19 (M): 0.384 -0.269 ----- 1.087 0.856 0.750 RESID 20 (I): -3.498 -0.489 ----- 0.407 -0.722 -0.098 RESID 21 (K): -1.114 0.113 ----- -2.196 0.206 -0.420 RESID 22 (S): -0.316 -0.199 ----- -0.492 -0.236 -0.201 RESID 23 (H): -2.561 -0.014 ----- -1.371 -0.413 -0.730 RESID 24 (P): ----- -0.538 ----- 0.417 -0.742 ----- RESID 25 (Y): -6.345 0.179 ----- -1.151 1.788 -0.315 RESID 26 (F): 5.725 -0.351 ----- 0.397 -0.398 0.870 RESID 27 (Q): 5.089 0.513 ----- -1.386 3.380 -0.316 RESID 28 (L): 0.049 -0.463 ----- -0.178 0.981 0.233 RESID 29 (S): 2.826 0.024 ----- -0.133 2.987 -0.145 RESID 30 (A): -1.900 0.008 ----- 0.957 1.430 -0.941 RESID 31 (S): 4.467 -0.814 ----- 2.358 -0.714 0.036 RESID 32 (W): -7.393 -0.226 ----- -3.345 -1.027 -1.732 RESID 33 (C): 1.002 0.145 ----- -0.862 -1.014 -0.878 RESID 34 (P): ----- -0.086 ----- 0.464 0.119 ----- RESID 35 (D): -0.827 0.287 ----- 0.837 1.360 -1.124 RESID 36 (C): 0.596 -0.949 ----- 0.257 -0.348 -0.185 RESID 37 (V): 2.038 -0.120 ----- 0.079 -0.024 -0.170 RESID 38 (Y): -1.787 0.118 ----- -2.167 -0.860 0.095 RESID 39 (A): 3.390 -1.172 ----- -0.106 -1.146 -1.110 RESID 40 (N): -3.164 -0.412 ----- -1.108 -1.647 0.326 RESID 41 (S): 1.382 -0.006 ----- -1.012 -0.535 -0.052 RESID 42 (I): 6.309 -0.382 ----- -0.480 -3.109 -0.460 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 31 Average Difference: 0.037 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 33 Average Difference: 0.191 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 33 Average Difference: 0.328 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 33 Average Difference: 0.012 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 31 Average Difference: 0.238 +/- 0.575 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 118.275 -2.139 RESID 10 (S): HA 4.238 4.238 4.215 0.023 RESID 10 (S): CA 59.536 59.536 61.098 -1.562 RESID 10 (S): CB 62.858 62.858 62.639 0.219 RESID 10 (S): H 8.600 8.600 8.539 0.061 RESID 11 (A): N 125.978 125.978 123.734 2.244 RESID 11 (A): HA 4.124 4.124 4.105 0.019 RESID 11 (A): CA 54.294 54.294 54.517 -0.223 RESID 11 (A): CB 18.453 18.453 18.400 0.053 RESID 11 (A): H 8.301 8.301 8.409 -0.108 RESID 12 (F): N 116.204 116.204 115.148 1.056 RESID 12 (F): HA 3.643 3.643 4.630 -0.987 RESID 12 (F): CA 60.691 60.691 60.640 0.051 RESID 12 (F): CB 38.510 38.510 41.034 -2.524 RESID 12 (F): H 7.521 7.521 7.824 -0.303 RESID 13 (V): N 119.293 119.293 120.651 -1.358 RESID 13 (V): HA 3.361 3.361 3.461 -0.100 RESID 13 (V): CA 67.107 67.107 67.545 -0.438 RESID 13 (V): CB 31.468 31.468 31.530 -0.062 RESID 13 (V): H 7.693 7.693 8.721 -1.028 RESID 14 (T): N 114.423 114.423 116.663 -2.240 RESID 14 (T): HA 3.949 3.949 3.837 0.112 RESID 14 (T): CA 66.076 66.076 67.060 -0.984 RESID 14 (T): CB 68.449 68.449 68.452 -0.003 RESID 14 (T): H 7.902 7.902 8.190 -0.288 RESID 15 (K): N 120.738 120.738 119.769 0.969 RESID 15 (K): HA 4.166 4.166 3.865 0.301 RESID 15 (K): CA 58.584 58.584 59.345 -0.761 RESID 15 (K): CB 32.325 32.325 32.038 0.287 RESID 15 (K): H 7.738 7.738 7.777 -0.039 RESID 16 (A): N 123.499 123.499 121.967 1.532 RESID 16 (A): HA 3.867 3.867 3.841 0.026 RESID 16 (A): CA 55.804 55.804 54.854 0.950 RESID 16 (A): CB 17.349 17.349 17.722 -0.373 RESID 16 (A): H 8.597 8.597 7.261 1.336 RESID 17 (E): N 115.381 115.381 117.850 -2.469 RESID 17 (E): HA 3.656 3.656 3.891 -0.235 RESID 17 (E): CA 59.350 59.350 59.311 0.039 RESID 17 (E): CB 29.212 29.212 29.343 -0.131 RESID 17 (E): H 8.033 8.033 7.745 0.288 RESID 18 (E): N 118.231 118.231 118.881 -0.650 RESID 18 (E): HA 3.857 3.857 4.038 -0.181 RESID 18 (E): CA 59.105 59.105 58.628 0.477 RESID 18 (E): CB 29.236 29.236 29.351 -0.115 RESID 18 (E): H 7.884 7.884 8.033 -0.149 RESID 19 (M): N 119.064 119.064 118.358 0.706 RESID 19 (M): HA 3.893 3.893 4.048 -0.155 RESID 19 (M): CA 60.090 60.090 58.467 1.623 RESID 19 (M): CB 33.764 33.764 32.517 1.247 RESID 19 (M): H 8.384 8.384 7.504 0.880 RESID 20 (I): N 111.356 111.356 114.948 -3.592 RESID 20 (I): HA 3.822 3.822 4.071 -0.249 RESID 20 (I): CA 63.650 63.650 63.195 0.455 RESID 20 (I): CB 36.558 36.558 37.172 -0.614 RESID 20 (I): H 7.472 7.472 7.571 -0.099 RESID 21 (K): N 119.838 119.838 121.102 -1.264 RESID 21 (K): HA 4.051 4.051 3.963 0.088 RESID 21 (K): CA 57.686 57.686 59.475 -1.789 RESID 21 (K): CB 32.295 32.295 32.109 0.186 RESID 21 (K): H 7.356 7.356 7.529 -0.173 RESID 22 (S): N 111.769 111.769 111.395 0.374 RESID 22 (S): HA 4.142 4.142 4.423 -0.281 RESID 22 (S): CA 59.093 59.093 59.678 -0.585 RESID 22 (S): CB 63.622 63.622 63.968 -0.346 RESID 22 (S): H 7.420 7.420 7.544 -0.124 RESID 23 (H): N 117.400 117.400 119.375 -1.975 RESID 23 (H): HA 5.082 5.082 4.982 0.100 RESID 23 (H): CA 51.899 51.899 52.911 -1.012 RESID 23 (H): CB 29.480 29.480 30.362 -0.882 RESID 23 (H): H 6.849 6.849 7.638 -0.789 RESID 24 (P): HA 4.071 4.071 4.471 -0.400 RESID 24 (P): CA 64.797 64.797 64.180 0.617 RESID 24 (P): CB 31.703 31.703 32.221 -0.518 RESID 25 (Y): N 113.093 113.093 119.467 -6.374 RESID 25 (Y): HA 4.998 4.998 4.764 0.234 RESID 25 (Y): CA 55.989 55.989 57.393 -1.404 RESID 25 (Y): CB 38.525 38.525 36.934 1.591 RESID 25 (Y): H 7.830 7.830 8.213 -0.383 RESID 26 (F): N 127.175 127.175 121.793 5.382 RESID 26 (F): HA 5.315 5.315 5.807 -0.492 RESID 26 (F): CA 56.685 56.685 55.079 1.606 RESID 26 (F): CB 42.995 42.995 43.209 -0.214 RESID 26 (F): H 9.123 9.123 8.056 1.067 RESID 27 (Q): N 128.714 128.714 125.230 3.484 RESID 27 (Q): HA 5.340 5.340 4.851 0.489 RESID 27 (Q): CA 53.369 53.369 54.530 -1.161 RESID 27 (Q): CB 34.871 34.871 32.679 2.192 RESID 27 (Q): H 8.452 8.452 8.147 0.305 RESID 28 (L): N 130.057 130.057 128.814 1.243 RESID 28 (L): HA 4.428 4.428 5.516 -1.088 RESID 28 (L): CA 54.917 54.917 53.865 1.052 RESID 28 (L): CB 42.777 42.777 44.566 -1.789 RESID 28 (L): H 8.725 8.725 8.070 0.655 RESID 29 (S): N 122.598 122.598 117.490 5.108 RESID 29 (S): HA 4.807 4.807 4.823 -0.016 RESID 29 (S): CA 56.103 56.103 57.230 -1.127 RESID 29 (S): CB 68.677 68.677 66.579 2.098 RESID 29 (S): H 8.540 8.540 8.194 0.346 RESID 30 (A): N 121.919 121.919 125.895 -3.976 RESID 30 (A): HA 4.511 4.511 4.663 -0.152 RESID 30 (A): CA 51.223 51.223 51.205 0.018 RESID 30 (A): CB 21.448 21.448 19.985 1.463 RESID 30 (A): H 7.215 7.215 8.075 -0.860 RESID 31 (S): N 121.144 121.144 114.276 6.868 RESID 31 (S): HA 3.721 3.721 4.649 -0.928 RESID 31 (S): CA 60.666 60.666 57.842 2.824 RESID 31 (S): CB 61.979 61.979 63.312 -1.333 RESID 31 (S): H 8.979 8.979 8.669 0.310 RESID 32 (W): N 113.811 113.811 121.016 -7.205 RESID 32 (W): HA 4.466 4.466 4.767 -0.301 RESID 32 (W): CA 54.110 54.110 57.339 -3.229 RESID 32 (W): CB 29.431 29.431 30.055 -0.624 RESID 32 (W): H 6.228 6.228 8.051 -1.823 RESID 33 (C): N 123.310 123.310 122.272 1.038 RESID 33 (C): HA 4.913 4.913 4.606 0.307 RESID 33 (C): CA 55.462 55.462 56.723 -1.261 RESID 33 (C): CB 26.864 26.864 29.629 -2.765 RESID 33 (C): H 7.346 7.346 8.380 -1.034 RESID 34 (P): HA 4.292 4.292 4.254 0.038 RESID 34 (P): CA 65.541 65.541 64.946 0.595 RESID 34 (P): CB 32.213 32.213 31.917 0.296 RESID 35 (D): N 117.958 117.958 119.142 -1.184 RESID 35 (D): HA 4.734 4.734 4.353 0.381 RESID 35 (D): CA 57.682 57.682 57.708 -0.026 RESID 35 (D): CB 41.386 41.386 40.607 0.779 RESID 35 (D): H 7.757 7.757 8.079 -0.322 RESID 36 (C): N 117.708 117.708 118.499 -0.791 RESID 36 (C): HA 3.364 3.364 4.067 -0.704 RESID 36 (C): CA 62.714 62.714 63.737 -1.023 RESID 36 (C): CB 27.050 27.050 27.935 -0.885 RESID 36 (C): H 7.621 7.621 7.473 0.148 RESID 37 (V): N 122.173 122.173 120.447 1.726 RESID 37 (V): HA 3.551 3.551 3.606 -0.055 RESID 37 (V): CA 66.465 66.465 65.828 0.637 RESID 37 (V): CB 31.103 31.103 31.978 -0.875 RESID 37 (V): H 7.400 7.400 7.453 -0.053 RESID 38 (Y): N 119.439 119.439 120.401 -0.962 RESID 38 (Y): HA 4.201 4.201 4.017 0.184 RESID 38 (Y): CA 60.196 60.196 62.029 -1.833 RESID 38 (Y): CB 37.129 37.129 38.207 -1.078 RESID 38 (Y): H 7.782 7.782 8.493 -0.711 RESID 39 (A): N 123.137 123.137 120.615 2.522 RESID 39 (A): HA 2.836 2.836 3.865 -1.029 RESID 39 (A): CA 55.290 55.290 55.087 0.203 RESID 39 (A): CB 17.075 17.075 17.927 -0.852 RESID 39 (A): H 7.118 7.118 8.006 -0.888 RESID 40 (N): N 113.073 113.073 115.748 -2.675 RESID 40 (N): HA 4.434 4.434 4.481 -0.047 RESID 40 (N): CA 55.253 55.253 56.088 -0.835 RESID 40 (N): CB 36.739 36.739 38.542 -1.803 RESID 40 (N): H 7.954 7.954 7.846 0.108 RESID 41 (S): N 118.672 118.672 117.023 1.649 RESID 41 (S): HA 4.166 4.166 4.162 0.004 RESID 41 (S): CA 61.119 61.119 62.179 -1.060 RESID 41 (S): CB 62.321 62.321 62.946 -0.625 RESID 41 (S): H 8.097 8.097 8.039 0.058 RESID 42 (I): N 126.562 126.562 120.806 5.756 RESID 42 (I): HA 3.462 3.462 3.845 -0.383 RESID 42 (I): CA 62.316 62.316 63.800 -1.484 RESID 42 (I): CB 33.663 33.663 37.114 -3.451 RESID 42 (I): H 6.995 6.995 7.694 -0.699 N HA C CA CB H RESID 11 (A): 2.244 0.019 ----- -0.223 0.053 -0.108 RESID 12 (F): 1.056 -0.987 ----- 0.051 -2.524 -0.303 RESID 13 (V): -1.358 -0.100 ----- -0.438 -0.062 -1.028 RESID 14 (T): -2.240 0.112 ----- -0.984 -0.003 -0.288 RESID 15 (K): 0.969 0.301 ----- -0.761 0.287 -0.039 RESID 16 (A): 1.532 0.026 ----- 0.950 -0.373 1.336 RESID 17 (E): -2.469 -0.235 ----- 0.039 -0.131 0.288 RESID 18 (E): -0.650 -0.181 ----- 0.477 -0.115 -0.149 RESID 19 (M): 0.706 -0.155 ----- 1.623 1.247 0.880 RESID 20 (I): -3.592 -0.249 ----- 0.455 -0.614 -0.099 RESID 21 (K): -1.264 0.088 ----- -1.789 0.186 -0.173 RESID 22 (S): 0.374 -0.281 ----- -0.585 -0.346 -0.124 RESID 23 (H): -1.975 0.100 ----- -1.012 -0.882 -0.789 RESID 24 (P): ----- -0.400 ----- 0.617 -0.518 ----- RESID 25 (Y): -6.374 0.234 ----- -1.404 1.591 -0.383 RESID 26 (F): 5.382 -0.492 ----- 1.606 -0.214 1.067 RESID 27 (Q): 3.484 0.489 ----- -1.161 2.192 0.305 RESID 28 (L): 1.243 -1.088 ----- 1.052 -1.789 0.655 RESID 29 (S): 5.108 -0.016 ----- -1.127 2.098 0.346 RESID 30 (A): -3.976 -0.152 ----- 0.018 1.463 -0.860 RESID 31 (S): 6.868 -0.928 ----- 2.824 -1.333 0.310 RESID 32 (W): -7.205 -0.301 ----- -3.229 -0.624 -1.823 RESID 33 (C): 1.038 0.307 ----- -1.261 -2.765 -1.034 RESID 34 (P): ----- 0.038 ----- 0.595 0.296 ----- RESID 35 (D): -1.184 0.381 ----- -0.026 0.779 -0.322 RESID 36 (C): -0.791 -0.704 ----- -1.023 -0.885 0.148 RESID 37 (V): 1.726 -0.055 ----- 0.637 -0.875 -0.053 RESID 38 (Y): -0.962 0.184 ----- -1.833 -1.078 -0.711 RESID 39 (A): 2.522 -1.029 ----- 0.203 -0.852 -0.888 RESID 40 (N): -2.675 -0.047 ----- -0.835 -1.803 0.108 RESID 41 (S): 1.649 0.004 ----- -1.060 -0.625 0.058 RESID 42 (I): 5.756 -0.383 ----- -1.484 -3.451 -0.699 DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 31 Average Difference: -0.090 +/- 3.301 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 33 Average Difference: 0.166 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 33 Average Difference: 0.323 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 33 Average Difference: 0.347 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 31 Average Difference: 0.139 +/- 0.660 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 116.803 -0.667 RESID 10 (S): HA 4.238 4.238 4.675 -0.437 RESID 10 (S): CA 59.536 59.536 58.523 1.013 RESID 10 (S): CB 62.858 62.858 63.300 -0.442 RESID 10 (S): H 8.600 8.600 8.388 0.212 RESID 11 (A): N 125.978 125.978 124.984 0.994 RESID 11 (A): HA 4.124 4.124 4.310 -0.186 RESID 11 (A): CA 54.294 54.294 54.688 -0.394 RESID 11 (A): CB 18.453 18.453 18.861 -0.408 RESID 11 (A): H 8.301 8.301 8.062 0.239 RESID 12 (F): N 116.204 116.204 115.022 1.182 RESID 12 (F): HA 3.643 3.643 4.562 -0.919 RESID 12 (F): CA 60.691 60.691 58.659 2.032 RESID 12 (F): CB 38.510 38.510 40.237 -1.728 RESID 12 (F): H 7.521 7.521 8.170 -0.649 RESID 13 (V): N 119.293 119.293 120.564 -1.271 RESID 13 (V): HA 3.361 3.361 3.596 -0.235 RESID 13 (V): CA 67.107 67.107 67.549 -0.442 RESID 13 (V): CB 31.468 31.468 31.320 0.148 RESID 13 (V): H 7.693 7.693 8.276 -0.583 RESID 14 (T): N 114.423 114.423 114.630 -0.207 RESID 14 (T): HA 3.949 3.949 3.966 -0.017 RESID 14 (T): CA 66.076 66.076 66.551 -0.475 RESID 14 (T): CB 68.449 68.449 68.382 0.067 RESID 14 (T): H 7.902 7.902 7.644 0.258 RESID 15 (K): N 120.738 120.738 121.081 -0.343 RESID 15 (K): HA 4.166 4.166 3.970 0.196 RESID 15 (K): CA 58.584 58.584 59.310 -0.726 RESID 15 (K): CB 32.325 32.325 31.969 0.356 RESID 15 (K): H 7.738 7.738 7.980 -0.242 RESID 16 (A): N 123.499 123.499 122.687 0.812 RESID 16 (A): HA 3.867 3.867 3.844 0.023 RESID 16 (A): CA 55.804 55.804 54.838 0.966 RESID 16 (A): CB 17.349 17.349 18.054 -0.705 RESID 16 (A): H 8.597 8.597 8.062 0.535 RESID 17 (E): N 115.381 115.381 118.178 -2.797 RESID 17 (E): HA 3.656 3.656 3.832 -0.176 RESID 17 (E): CA 59.350 59.350 59.552 -0.202 RESID 17 (E): CB 29.212 29.212 29.330 -0.118 RESID 17 (E): H 8.033 8.033 7.786 0.247 RESID 18 (E): N 118.231 118.231 118.943 -0.712 RESID 18 (E): HA 3.857 3.857 4.032 -0.175 RESID 18 (E): CA 59.105 59.105 58.608 0.497 RESID 18 (E): CB 29.236 29.236 29.192 0.044 RESID 18 (E): H 7.884 7.884 7.658 0.226 RESID 19 (M): N 119.064 119.064 117.917 1.147 RESID 19 (M): HA 3.893 3.893 3.959 -0.066 RESID 19 (M): CA 60.090 60.090 59.788 0.302 RESID 19 (M): CB 33.764 33.764 32.585 1.179 RESID 19 (M): H 8.384 8.384 7.601 0.783 RESID 20 (I): N 111.356 111.356 114.306 -2.950 RESID 20 (I): HA 3.822 3.822 3.980 -0.158 RESID 20 (I): CA 63.650 63.650 63.114 0.536 RESID 20 (I): CB 36.558 36.558 37.347 -0.789 RESID 20 (I): H 7.472 7.472 7.734 -0.262 RESID 21 (K): N 119.838 119.838 120.388 -0.550 RESID 21 (K): HA 4.051 4.051 4.012 0.039 RESID 21 (K): CA 57.686 57.686 58.706 -1.020 RESID 21 (K): CB 32.295 32.295 32.051 0.244 RESID 21 (K): H 7.356 7.356 7.760 -0.404 RESID 22 (S): N 111.769 111.769 112.003 -0.234 RESID 22 (S): HA 4.142 4.142 4.429 -0.287 RESID 22 (S): CA 59.093 59.093 59.755 -0.662 RESID 22 (S): CB 63.622 63.622 64.202 -0.580 RESID 22 (S): H 7.420 7.420 7.465 -0.044 RESID 23 (H): N 117.400 117.400 119.046 -1.646 RESID 23 (H): HA 5.082 5.082 5.014 0.068 RESID 23 (H): CA 51.899 51.899 53.000 -1.101 RESID 23 (H): CB 29.480 29.480 30.439 -0.959 RESID 23 (H): H 6.849 6.849 7.776 -0.927 RESID 24 (P): HA 4.071 4.071 4.311 -0.240 RESID 24 (P): CA 64.797 64.797 64.111 0.686 RESID 24 (P): CB 31.703 31.703 31.841 -0.139 RESID 25 (Y): N 113.093 113.093 119.460 -6.367 RESID 25 (Y): HA 4.998 4.998 4.770 0.228 RESID 25 (Y): CA 55.989 55.989 56.690 -0.701 RESID 25 (Y): CB 38.525 38.525 36.559 1.966 RESID 25 (Y): H 7.830 7.830 8.050 -0.220 RESID 26 (F): N 127.175 127.175 121.766 5.409 RESID 26 (F): HA 5.315 5.315 5.717 -0.402 RESID 26 (F): CA 56.685 56.685 55.800 0.885 RESID 26 (F): CB 42.995 42.995 43.150 -0.155 RESID 26 (F): H 9.123 9.123 8.327 0.796 RESID 27 (Q): N 128.714 128.714 125.005 3.709 RESID 27 (Q): HA 5.340 5.340 4.995 0.345 RESID 27 (Q): CA 53.369 53.369 54.655 -1.286 RESID 27 (Q): CB 34.871 34.871 32.245 2.627 RESID 27 (Q): H 8.452 8.452 8.521 -0.069 RESID 28 (L): N 130.057 130.057 130.073 -0.016 RESID 28 (L): HA 4.428 4.428 4.908 -0.480 RESID 28 (L): CA 54.917 54.917 54.867 0.050 RESID 28 (L): CB 42.777 42.777 43.087 -0.310 RESID 28 (L): H 8.725 8.725 8.231 0.494 RESID 29 (S): N 122.598 122.598 120.677 1.921 RESID 29 (S): HA 4.807 4.807 4.756 0.051 RESID 29 (S): CA 56.103 56.103 56.471 -0.368 RESID 29 (S): CB 68.677 68.677 65.217 3.460 RESID 29 (S): H 8.540 8.540 8.294 0.246 RESID 30 (A): N 121.919 121.919 122.995 -1.076 RESID 30 (A): HA 4.511 4.511 4.835 -0.324 RESID 30 (A): CA 51.223 51.223 50.708 0.515 RESID 30 (A): CB 21.448 21.448 20.456 0.993 RESID 30 (A): H 7.215 7.215 8.515 -1.300 RESID 31 (S): N 121.144 121.144 122.373 -1.229 RESID 31 (S): HA 3.721 3.721 4.071 -0.350 RESID 31 (S): CA 60.666 60.666 61.072 -0.406 RESID 31 (S): CB 61.979 61.979 62.692 -0.713 RESID 31 (S): H 8.979 8.979 8.916 0.063 RESID 32 (W): N 113.811 113.811 121.447 -7.636 RESID 32 (W): HA 4.466 4.466 4.598 -0.132 RESID 32 (W): CA 54.110 54.110 58.111 -4.001 RESID 32 (W): CB 29.431 29.431 29.593 -0.162 RESID 32 (W): H 6.228 6.228 7.833 -1.605 RESID 33 (C): N 123.310 123.310 118.400 4.910 RESID 33 (C): HA 4.913 4.913 4.600 0.313 RESID 33 (C): CA 55.462 55.462 57.875 -2.413 RESID 33 (C): CB 26.864 26.864 28.137 -1.272 RESID 33 (C): H 7.346 7.346 7.460 -0.114 RESID 34 (P): HA 4.292 4.292 4.193 0.099 RESID 34 (P): CA 65.541 65.541 65.337 0.204 RESID 34 (P): CB 32.213 32.213 31.746 0.467 RESID 35 (D): N 117.958 117.958 117.651 0.307 RESID 35 (D): HA 4.734 4.734 4.350 0.384 RESID 35 (D): CA 57.682 57.682 57.557 0.125 RESID 35 (D): CB 41.386 41.386 40.034 1.352 RESID 35 (D): H 7.757 7.757 8.725 -0.968 RESID 36 (C): N 117.708 117.708 119.120 -1.412 RESID 36 (C): HA 3.364 3.364 4.119 -0.755 RESID 36 (C): CA 62.714 62.714 62.344 0.370 RESID 36 (C): CB 27.050 27.050 26.592 0.458 RESID 36 (C): H 7.621 7.621 7.808 -0.187 RESID 37 (V): N 122.173 122.173 119.439 2.734 RESID 37 (V): HA 3.551 3.551 3.613 -0.062 RESID 37 (V): CA 66.465 66.465 66.249 0.216 RESID 37 (V): CB 31.103 31.103 31.760 -0.657 RESID 37 (V): H 7.400 7.400 7.181 0.219 RESID 38 (Y): N 119.439 119.439 120.884 -1.445 RESID 38 (Y): HA 4.201 4.201 4.034 0.167 RESID 38 (Y): CA 60.196 60.196 62.112 -1.916 RESID 38 (Y): CB 37.129 37.129 38.498 -1.369 RESID 38 (Y): H 7.782 7.782 8.017 -0.235 RESID 39 (A): N 123.137 123.137 120.681 2.456 RESID 39 (A): HA 2.836 2.836 3.812 -0.976 RESID 39 (A): CA 55.290 55.290 55.036 0.254 RESID 39 (A): CB 17.075 17.075 17.889 -0.814 RESID 39 (A): H 7.118 7.118 8.347 -1.229 RESID 40 (N): N 113.073 113.073 115.842 -2.769 RESID 40 (N): HA 4.434 4.434 4.434 0.000 RESID 40 (N): CA 55.253 55.253 55.895 -0.642 RESID 40 (N): CB 36.739 36.739 38.702 -1.963 RESID 40 (N): H 7.954 7.954 8.255 -0.301 RESID 41 (S): N 118.672 118.672 117.446 1.226 RESID 41 (S): HA 4.166 4.166 4.184 -0.018 RESID 41 (S): CA 61.119 61.119 62.162 -1.043 RESID 41 (S): CB 62.321 62.321 62.968 -0.647 RESID 41 (S): H 8.097 8.097 8.005 0.092 RESID 42 (I): N 126.562 126.562 120.540 6.022 RESID 42 (I): HA 3.462 3.462 3.836 -0.374 RESID 42 (I): CA 62.316 62.316 63.674 -1.358 RESID 42 (I): CB 33.663 33.663 37.081 -3.418 RESID 42 (I): H 6.995 6.995 7.695 -0.700 N HA C CA CB H RESID 11 (A): 0.994 -0.186 ----- -0.394 -0.408 0.239 RESID 12 (F): 1.182 -0.919 ----- 2.032 -1.728 -0.649 RESID 13 (V): -1.271 -0.235 ----- -0.442 0.148 -0.583 RESID 14 (T): -0.207 -0.017 ----- -0.475 0.067 0.258 RESID 15 (K): -0.343 0.196 ----- -0.726 0.356 -0.242 RESID 16 (A): 0.812 0.023 ----- 0.966 -0.705 0.535 RESID 17 (E): -2.797 -0.176 ----- -0.202 -0.118 0.247 RESID 18 (E): -0.712 -0.175 ----- 0.497 0.044 0.226 RESID 19 (M): 1.147 -0.066 ----- 0.302 1.179 0.783 RESID 20 (I): -2.950 -0.158 ----- 0.536 -0.789 -0.262 RESID 21 (K): -0.550 0.039 ----- -1.020 0.244 -0.404 RESID 22 (S): -0.234 -0.287 ----- -0.662 -0.580 -0.044 RESID 23 (H): -1.646 0.068 ----- -1.101 -0.959 -0.927 RESID 24 (P): ----- -0.240 ----- 0.686 -0.139 ----- RESID 25 (Y): -6.367 0.228 ----- -0.701 1.966 -0.220 RESID 26 (F): 5.409 -0.402 ----- 0.885 -0.155 0.796 RESID 27 (Q): 3.709 0.345 ----- -1.286 2.627 -0.069 RESID 28 (L): -0.016 -0.480 ----- 0.050 -0.310 0.494 RESID 29 (S): 1.921 0.051 ----- -0.368 3.460 0.246 RESID 30 (A): -1.076 -0.324 ----- 0.515 0.993 -1.300 RESID 31 (S): -1.229 -0.350 ----- -0.406 -0.713 0.063 RESID 32 (W): -7.636 -0.132 ----- -4.001 -0.162 -1.605 RESID 33 (C): 4.910 0.313 ----- -2.413 -1.272 -0.114 RESID 34 (P): ----- 0.099 ----- 0.204 0.467 ----- RESID 35 (D): 0.307 0.384 ----- 0.125 1.352 -0.968 RESID 36 (C): -1.412 -0.755 ----- 0.370 0.458 -0.187 RESID 37 (V): 2.734 -0.062 ----- 0.216 -0.657 0.219 RESID 38 (Y): -1.445 0.167 ----- -1.916 -1.369 -0.235 RESID 39 (A): 2.456 -0.976 ----- 0.254 -0.814 -1.229 RESID 40 (N): -2.769 0.000 ----- -0.642 -1.963 -0.301 RESID 41 (S): 1.226 -0.018 ----- -1.043 -0.647 0.092 RESID 42 (I): 6.022 -0.374 ----- -1.358 -3.418 -0.700 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 31 Average Difference: 0.016 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 33 Average Difference: 0.147 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 33 Average Difference: 0.318 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 33 Average Difference: 0.121 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 31 Average Difference: 0.182 +/- 0.592 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 114.178 1.958 RESID 10 (S): HA 4.238 4.238 4.135 0.103 RESID 10 (S): CA 59.536 59.536 58.726 0.810 RESID 10 (S): CB 62.858 62.858 62.670 0.188 RESID 10 (S): H 8.600 8.600 8.477 0.123 RESID 11 (A): N 125.978 125.978 121.671 4.307 RESID 11 (A): HA 4.124 4.124 4.247 -0.123 RESID 11 (A): CA 54.294 54.294 53.537 0.757 RESID 11 (A): CB 18.453 18.453 18.995 -0.542 RESID 11 (A): H 8.301 8.301 7.969 0.332 RESID 12 (F): N 116.204 116.204 118.452 -2.248 RESID 12 (F): HA 3.643 3.643 4.664 -1.021 RESID 12 (F): CA 60.691 60.691 58.748 1.943 RESID 12 (F): CB 38.510 38.510 39.519 -1.009 RESID 12 (F): H 7.521 7.521 7.899 -0.378 RESID 13 (V): N 119.293 119.293 119.796 -0.503 RESID 13 (V): HA 3.361 3.361 3.573 -0.212 RESID 13 (V): CA 67.107 67.107 66.648 0.459 RESID 13 (V): CB 31.468 31.468 31.562 -0.094 RESID 13 (V): H 7.693 7.693 8.109 -0.416 RESID 14 (T): N 114.423 114.423 114.325 0.098 RESID 14 (T): HA 3.949 3.949 4.211 -0.262 RESID 14 (T): CA 66.076 66.076 65.696 0.380 RESID 14 (T): CB 68.449 68.449 68.839 -0.390 RESID 14 (T): H 7.902 7.902 7.642 0.260 RESID 15 (K): N 120.738 120.738 120.482 0.256 RESID 15 (K): HA 4.166 4.166 4.053 0.113 RESID 15 (K): CA 58.584 58.584 58.784 -0.200 RESID 15 (K): CB 32.325 32.325 31.736 0.589 RESID 15 (K): H 7.738 7.738 7.996 -0.258 RESID 16 (A): N 123.499 123.499 120.641 2.858 RESID 16 (A): HA 3.867 3.867 4.073 -0.206 RESID 16 (A): CA 55.804 55.804 55.022 0.782 RESID 16 (A): CB 17.349 17.349 18.172 -0.823 RESID 16 (A): H 8.597 8.597 7.985 0.612 RESID 17 (E): N 115.381 115.381 118.005 -2.624 RESID 17 (E): HA 3.656 3.656 4.011 -0.355 RESID 17 (E): CA 59.350 59.350 59.107 0.243 RESID 17 (E): CB 29.212 29.212 29.495 -0.283 RESID 17 (E): H 8.033 8.033 7.671 0.362 RESID 18 (E): N 118.231 118.231 119.061 -0.830 RESID 18 (E): HA 3.857 3.857 4.099 -0.242 RESID 18 (E): CA 59.105 59.105 58.569 0.536 RESID 18 (E): CB 29.236 29.236 29.132 0.104 RESID 18 (E): H 7.884 7.884 7.583 0.301 RESID 19 (M): N 119.064 119.064 116.360 2.704 RESID 19 (M): HA 3.893 3.893 4.127 -0.234 RESID 19 (M): CA 60.090 60.090 58.832 1.258 RESID 19 (M): CB 33.764 33.764 32.269 1.495 RESID 19 (M): H 8.384 8.384 7.501 0.883 RESID 20 (I): N 111.356 111.356 114.755 -3.399 RESID 20 (I): HA 3.822 3.822 4.057 -0.235 RESID 20 (I): CA 63.650 63.650 63.230 0.420 RESID 20 (I): CB 36.558 36.558 37.411 -0.853 RESID 20 (I): H 7.472 7.472 7.380 0.092 RESID 21 (K): N 119.838 119.838 121.127 -1.289 RESID 21 (K): HA 4.051 4.051 4.014 0.037 RESID 21 (K): CA 57.686 57.686 58.944 -1.258 RESID 21 (K): CB 32.295 32.295 31.997 0.298 RESID 21 (K): H 7.356 7.356 7.641 -0.285 RESID 22 (S): N 111.769 111.769 111.538 0.231 RESID 22 (S): HA 4.142 4.142 4.398 -0.256 RESID 22 (S): CA 59.093 59.093 59.775 -0.682 RESID 22 (S): CB 63.622 63.622 64.426 -0.804 RESID 22 (S): H 7.420 7.420 7.650 -0.230 RESID 23 (H): N 117.400 117.400 118.510 -1.110 RESID 23 (H): HA 5.082 5.082 4.886 0.196 RESID 23 (H): CA 51.899 51.899 53.625 -1.726 RESID 23 (H): CB 29.480 29.480 29.759 -0.279 RESID 23 (H): H 6.849 6.849 7.835 -0.986 RESID 24 (P): HA 4.071 4.071 4.373 -0.302 RESID 24 (P): CA 64.797 64.797 64.096 0.701 RESID 24 (P): CB 31.703 31.703 31.962 -0.259 RESID 25 (Y): N 113.093 113.093 119.095 -6.002 RESID 25 (Y): HA 4.998 4.998 4.789 0.209 RESID 25 (Y): CA 55.989 55.989 56.333 -0.344 RESID 25 (Y): CB 38.525 38.525 36.418 2.107 RESID 25 (Y): H 7.830 7.830 8.023 -0.193 RESID 26 (F): N 127.175 127.175 121.396 5.779 RESID 26 (F): HA 5.315 5.315 5.705 -0.390 RESID 26 (F): CA 56.685 56.685 55.842 0.843 RESID 26 (F): CB 42.995 42.995 43.088 -0.093 RESID 26 (F): H 9.123 9.123 8.198 0.925 RESID 27 (Q): N 128.714 128.714 122.832 5.882 RESID 27 (Q): HA 5.340 5.340 5.101 0.239 RESID 27 (Q): CA 53.369 53.369 54.707 -1.338 RESID 27 (Q): CB 34.871 34.871 32.405 2.466 RESID 27 (Q): H 8.452 8.452 8.465 -0.013 RESID 28 (L): N 130.057 130.057 128.793 1.264 RESID 28 (L): HA 4.428 4.428 5.134 -0.706 RESID 28 (L): CA 54.917 54.917 53.942 0.975 RESID 28 (L): CB 42.777 42.777 43.637 -0.860 RESID 28 (L): H 8.725 8.725 8.521 0.204 RESID 29 (S): N 122.598 122.598 120.660 1.938 RESID 29 (S): HA 4.807 4.807 4.743 0.064 RESID 29 (S): CA 56.103 56.103 56.879 -0.776 RESID 29 (S): CB 68.677 68.677 65.531 3.146 RESID 29 (S): H 8.540 8.540 8.093 0.447 RESID 30 (A): N 121.919 121.919 122.198 -0.279 RESID 30 (A): HA 4.511 4.511 5.045 -0.534 RESID 30 (A): CA 51.223 51.223 51.583 -0.360 RESID 30 (A): CB 21.448 21.448 22.221 -0.773 RESID 30 (A): H 7.215 7.215 8.113 -0.898 RESID 31 (S): N 121.144 121.144 118.595 2.549 RESID 31 (S): HA 3.721 3.721 4.478 -0.757 RESID 31 (S): CA 60.666 60.666 59.013 1.653 RESID 31 (S): CB 61.979 61.979 62.106 -0.127 RESID 31 (S): H 8.979 8.979 9.009 -0.030 RESID 32 (W): N 113.811 113.811 127.160 -13.349 RESID 32 (W): HA 4.466 4.466 4.787 -0.321 RESID 32 (W): CA 54.110 54.110 58.020 -3.910 RESID 32 (W): CB 29.431 29.431 30.660 -1.229 RESID 32 (W): H 6.228 6.228 8.736 -2.508 RESID 33 (C): N 123.310 123.310 121.372 1.938 RESID 33 (C): HA 4.913 4.913 4.885 0.028 RESID 33 (C): CA 55.462 55.462 56.540 -1.078 RESID 33 (C): CB 26.864 26.864 29.467 -2.603 RESID 33 (C): H 7.346 7.346 8.160 -0.814 RESID 34 (P): HA 4.292 4.292 4.209 0.083 RESID 34 (P): CA 65.541 65.541 65.454 0.087 RESID 34 (P): CB 32.213 32.213 31.904 0.309 RESID 35 (D): N 117.958 117.958 117.725 0.233 RESID 35 (D): HA 4.734 4.734 4.536 0.198 RESID 35 (D): CA 57.682 57.682 57.590 0.092 RESID 35 (D): CB 41.386 41.386 40.646 0.740 RESID 35 (D): H 7.757 7.757 8.764 -1.007 RESID 36 (C): N 117.708 117.708 119.081 -1.373 RESID 36 (C): HA 3.364 3.364 4.194 -0.830 RESID 36 (C): CA 62.714 62.714 63.620 -0.906 RESID 36 (C): CB 27.050 27.050 27.799 -0.749 RESID 36 (C): H 7.621 7.621 7.812 -0.191 RESID 37 (V): N 122.173 122.173 119.471 2.702 RESID 37 (V): HA 3.551 3.551 3.714 -0.163 RESID 37 (V): CA 66.465 66.465 65.402 1.063 RESID 37 (V): CB 31.103 31.103 30.762 0.341 RESID 37 (V): H 7.400 7.400 7.571 -0.171 RESID 38 (Y): N 119.439 119.439 121.666 -2.227 RESID 38 (Y): HA 4.201 4.201 3.926 0.275 RESID 38 (Y): CA 60.196 60.196 62.173 -1.977 RESID 38 (Y): CB 37.129 37.129 38.081 -0.952 RESID 38 (Y): H 7.782 7.782 7.655 0.127 RESID 39 (A): N 123.137 123.137 120.585 2.552 RESID 39 (A): HA 2.836 2.836 3.651 -0.815 RESID 39 (A): CA 55.290 55.290 55.166 0.124 RESID 39 (A): CB 17.075 17.075 18.104 -1.029 RESID 39 (A): H 7.118 7.118 8.508 -1.390 RESID 40 (N): N 113.073 113.073 115.748 -2.675 RESID 40 (N): HA 4.434 4.434 4.591 -0.157 RESID 40 (N): CA 55.253 55.253 55.487 -0.234 RESID 40 (N): CB 36.739 36.739 37.995 -1.256 RESID 40 (N): H 7.954 7.954 7.944 0.010 RESID 41 (S): N 118.672 118.672 117.104 1.568 RESID 41 (S): HA 4.166 4.166 4.131 0.035 RESID 41 (S): CA 61.119 61.119 61.663 -0.544 RESID 41 (S): CB 62.321 62.321 62.826 -0.505 RESID 41 (S): H 8.097 8.097 7.906 0.191 RESID 42 (I): N 126.562 126.562 120.863 5.699 RESID 42 (I): HA 3.462 3.462 3.496 -0.034 RESID 42 (I): CA 62.316 62.316 63.639 -1.323 RESID 42 (I): CB 33.663 33.663 36.263 -2.600 RESID 42 (I): H 6.995 6.995 7.461 -0.466 N HA C CA CB H RESID 11 (A): 4.307 -0.123 ----- 0.757 -0.542 0.332 RESID 12 (F): -2.248 -1.021 ----- 1.943 -1.009 -0.378 RESID 13 (V): -0.503 -0.212 ----- 0.459 -0.094 -0.416 RESID 14 (T): 0.098 -0.262 ----- 0.380 -0.390 0.260 RESID 15 (K): 0.256 0.113 ----- -0.200 0.589 -0.258 RESID 16 (A): 2.858 -0.206 ----- 0.782 -0.823 0.612 RESID 17 (E): -2.624 -0.355 ----- 0.243 -0.283 0.362 RESID 18 (E): -0.830 -0.242 ----- 0.536 0.104 0.301 RESID 19 (M): 2.704 -0.234 ----- 1.258 1.495 0.883 RESID 20 (I): -3.399 -0.235 ----- 0.420 -0.853 0.092 RESID 21 (K): -1.289 0.037 ----- -1.258 0.298 -0.285 RESID 22 (S): 0.231 -0.256 ----- -0.682 -0.804 -0.230 RESID 23 (H): -1.110 0.196 ----- -1.726 -0.279 -0.986 RESID 24 (P): ----- -0.302 ----- 0.701 -0.259 ----- RESID 25 (Y): -6.002 0.209 ----- -0.344 2.107 -0.193 RESID 26 (F): 5.779 -0.390 ----- 0.843 -0.093 0.925 RESID 27 (Q): 5.882 0.239 ----- -1.338 2.466 -0.013 RESID 28 (L): 1.264 -0.706 ----- 0.975 -0.860 0.204 RESID 29 (S): 1.938 0.064 ----- -0.776 3.146 0.447 RESID 30 (A): -0.279 -0.534 ----- -0.360 -0.773 -0.898 RESID 31 (S): 2.549 -0.757 ----- 1.653 -0.127 -0.030 RESID 32 (W): -13.349 -0.321 ----- -3.910 -1.229 -2.508 RESID 33 (C): 1.938 0.028 ----- -1.078 -2.603 -0.814 RESID 34 (P): ----- 0.083 ----- 0.087 0.309 ----- RESID 35 (D): 0.233 0.198 ----- 0.092 0.740 -1.007 RESID 36 (C): -1.373 -0.830 ----- -0.906 -0.749 -0.191 RESID 37 (V): 2.702 -0.163 ----- 1.063 0.341 -0.171 RESID 38 (Y): -2.227 0.275 ----- -1.977 -0.952 0.127 RESID 39 (A): 2.552 -0.815 ----- 0.124 -1.029 -1.390 RESID 40 (N): -2.675 -0.157 ----- -0.234 -1.256 0.010 RESID 41 (S): 1.568 0.035 ----- -0.544 -0.505 0.191 RESID 42 (I): 5.699 -0.034 ----- -1.323 -2.600 -0.466 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 31 Average Difference: -0.213 +/- 3.762 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 33 Average Difference: 0.199 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 33 Average Difference: 0.107 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 33 Average Difference: 0.192 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 31 Average Difference: 0.173 +/- 0.691 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 117.174 -1.038 RESID 10 (S): HA 4.238 4.238 4.326 -0.088 RESID 10 (S): CA 59.536 59.536 59.832 -0.296 RESID 10 (S): CB 62.858 62.858 63.230 -0.372 RESID 10 (S): H 8.600 8.600 8.502 0.098 RESID 11 (A): N 125.978 125.978 124.477 1.501 RESID 11 (A): HA 4.124 4.124 4.109 0.015 RESID 11 (A): CA 54.294 54.294 54.600 -0.306 RESID 11 (A): CB 18.453 18.453 18.535 -0.082 RESID 11 (A): H 8.301 8.301 8.267 0.034 RESID 12 (F): N 116.204 116.204 116.072 0.132 RESID 12 (F): HA 3.643 3.643 4.349 -0.706 RESID 12 (F): CA 60.691 60.691 60.196 0.495 RESID 12 (F): CB 38.510 38.510 40.844 -2.334 RESID 12 (F): H 7.521 7.521 7.547 -0.026 RESID 13 (V): N 119.293 119.293 120.412 -1.119 RESID 13 (V): HA 3.361 3.361 3.515 -0.154 RESID 13 (V): CA 67.107 67.107 67.419 -0.312 RESID 13 (V): CB 31.468 31.468 31.666 -0.198 RESID 13 (V): H 7.693 7.693 7.644 0.049 RESID 14 (T): N 114.423 114.423 116.198 -1.775 RESID 14 (T): HA 3.949 3.949 3.900 0.049 RESID 14 (T): CA 66.076 66.076 66.769 -0.693 RESID 14 (T): CB 68.449 68.449 68.577 -0.128 RESID 14 (T): H 7.902 7.902 8.018 -0.116 RESID 15 (K): N 120.738 120.738 121.005 -0.267 RESID 15 (K): HA 4.166 4.166 3.953 0.213 RESID 15 (K): CA 58.584 58.584 58.678 -0.094 RESID 15 (K): CB 32.325 32.325 31.533 0.792 RESID 15 (K): H 7.738 7.738 7.528 0.210 RESID 16 (A): N 123.499 123.499 122.686 0.813 RESID 16 (A): HA 3.867 3.867 4.000 -0.133 RESID 16 (A): CA 55.804 55.804 55.044 0.760 RESID 16 (A): CB 17.349 17.349 18.100 -0.751 RESID 16 (A): H 8.597 8.597 7.755 0.842 RESID 17 (E): N 115.381 115.381 118.003 -2.622 RESID 17 (E): HA 3.656 3.656 3.908 -0.252 RESID 17 (E): CA 59.350 59.350 59.654 -0.304 RESID 17 (E): CB 29.212 29.212 29.428 -0.216 RESID 17 (E): H 8.033 8.033 7.695 0.338 RESID 18 (E): N 118.231 118.231 118.320 -0.089 RESID 18 (E): HA 3.857 3.857 4.021 -0.164 RESID 18 (E): CA 59.105 59.105 58.591 0.514 RESID 18 (E): CB 29.236 29.236 29.427 -0.191 RESID 18 (E): H 7.884 7.884 7.467 0.417 RESID 19 (M): N 119.064 119.064 118.456 0.608 RESID 19 (M): HA 3.893 3.893 4.053 -0.160 RESID 19 (M): CA 60.090 60.090 59.462 0.628 RESID 19 (M): CB 33.764 33.764 32.907 0.857 RESID 19 (M): H 8.384 8.384 7.689 0.695 RESID 20 (I): N 111.356 111.356 115.402 -4.046 RESID 20 (I): HA 3.822 3.822 3.996 -0.174 RESID 20 (I): CA 63.650 63.650 63.496 0.154 RESID 20 (I): CB 36.558 36.558 37.078 -0.520 RESID 20 (I): H 7.472 7.472 7.825 -0.353 RESID 21 (K): N 119.838 119.838 121.088 -1.250 RESID 21 (K): HA 4.051 4.051 3.879 0.172 RESID 21 (K): CA 57.686 57.686 59.846 -2.160 RESID 21 (K): CB 32.295 32.295 32.216 0.079 RESID 21 (K): H 7.356 7.356 7.398 -0.042 RESID 22 (S): N 111.769 111.769 111.154 0.615 RESID 22 (S): HA 4.142 4.142 4.296 -0.154 RESID 22 (S): CA 59.093 59.093 59.954 -0.861 RESID 22 (S): CB 63.622 63.622 63.815 -0.192 RESID 22 (S): H 7.420 7.420 7.532 -0.112 RESID 23 (H): N 117.400 117.400 119.744 -2.344 RESID 23 (H): HA 5.082 5.082 5.014 0.068 RESID 23 (H): CA 51.899 51.899 53.012 -1.113 RESID 23 (H): CB 29.480 29.480 29.978 -0.498 RESID 23 (H): H 6.849 6.849 7.375 -0.526 RESID 24 (P): HA 4.071 4.071 4.421 -0.350 RESID 24 (P): CA 64.797 64.797 64.072 0.725 RESID 24 (P): CB 31.703 31.703 32.141 -0.438 RESID 25 (Y): N 113.093 113.093 119.174 -6.081 RESID 25 (Y): HA 4.998 4.998 4.807 0.191 RESID 25 (Y): CA 55.989 55.989 56.952 -0.963 RESID 25 (Y): CB 38.525 38.525 36.495 2.030 RESID 25 (Y): H 7.830 7.830 7.975 -0.145 RESID 26 (F): N 127.175 127.175 121.428 5.747 RESID 26 (F): HA 5.315 5.315 5.866 -0.551 RESID 26 (F): CA 56.685 56.685 55.350 1.335 RESID 26 (F): CB 42.995 42.995 43.391 -0.396 RESID 26 (F): H 9.123 9.123 8.174 0.949 RESID 27 (Q): N 128.714 128.714 126.357 2.357 RESID 27 (Q): HA 5.340 5.340 5.037 0.303 RESID 27 (Q): CA 53.369 53.369 54.423 -1.054 RESID 27 (Q): CB 34.871 34.871 32.205 2.666 RESID 27 (Q): H 8.452 8.452 8.091 0.361 RESID 28 (L): N 130.057 130.057 129.698 0.359 RESID 28 (L): HA 4.428 4.428 5.191 -0.763 RESID 28 (L): CA 54.917 54.917 54.687 0.230 RESID 28 (L): CB 42.777 42.777 44.072 -1.296 RESID 28 (L): H 8.725 8.725 8.320 0.405 RESID 29 (S): N 122.598 122.598 118.379 4.219 RESID 29 (S): HA 4.807 4.807 4.704 0.103 RESID 29 (S): CA 56.103 56.103 56.454 -0.351 RESID 29 (S): CB 68.677 68.677 65.219 3.458 RESID 29 (S): H 8.540 8.540 8.225 0.315 RESID 30 (A): N 121.919 121.919 122.657 -0.738 RESID 30 (A): HA 4.511 4.511 4.470 0.041 RESID 30 (A): CA 51.223 51.223 51.923 -0.700 RESID 30 (A): CB 21.448 21.448 19.975 1.473 RESID 30 (A): H 7.215 7.215 8.452 -1.237 RESID 31 (S): N 121.144 121.144 114.455 6.689 RESID 31 (S): HA 3.721 3.721 4.297 -0.576 RESID 31 (S): CA 60.666 60.666 59.646 1.020 RESID 31 (S): CB 61.979 61.979 63.964 -1.985 RESID 31 (S): H 8.979 8.979 8.473 0.506 RESID 32 (W): N 113.811 113.811 121.218 -7.407 RESID 32 (W): HA 4.466 4.466 4.793 -0.327 RESID 32 (W): CA 54.110 54.110 56.529 -2.419 RESID 32 (W): CB 29.431 29.431 30.512 -1.081 RESID 32 (W): H 6.228 6.228 7.717 -1.489 RESID 33 (C): N 123.310 123.310 120.526 2.784 RESID 33 (C): HA 4.913 4.913 4.853 0.060 RESID 33 (C): CA 55.462 55.462 55.939 -0.477 RESID 33 (C): CB 26.864 26.864 29.317 -2.453 RESID 33 (C): H 7.346 7.346 8.236 -0.890 RESID 34 (P): HA 4.292 4.292 4.252 0.040 RESID 34 (P): CA 65.541 65.541 65.676 -0.135 RESID 34 (P): CB 32.213 32.213 31.780 0.433 RESID 35 (D): N 117.958 117.958 116.630 1.328 RESID 35 (D): HA 4.734 4.734 4.514 0.220 RESID 35 (D): CA 57.682 57.682 56.510 1.172 RESID 35 (D): CB 41.386 41.386 41.023 0.363 RESID 35 (D): H 7.757 7.757 8.071 -0.314 RESID 36 (C): N 117.708 117.708 120.276 -2.568 RESID 36 (C): HA 3.364 3.364 4.288 -0.924 RESID 36 (C): CA 62.714 62.714 61.584 1.131 RESID 36 (C): CB 27.050 27.050 27.060 -0.010 RESID 36 (C): H 7.621 7.621 7.742 -0.121 RESID 37 (V): N 122.173 122.173 118.646 3.527 RESID 37 (V): HA 3.551 3.551 3.656 -0.105 RESID 37 (V): CA 66.465 66.465 66.745 -0.280 RESID 37 (V): CB 31.103 31.103 30.962 0.141 RESID 37 (V): H 7.400 7.400 8.322 -0.922 RESID 38 (Y): N 119.439 119.439 121.282 -1.843 RESID 38 (Y): HA 4.201 4.201 4.052 0.149 RESID 38 (Y): CA 60.196 60.196 61.862 -1.666 RESID 38 (Y): CB 37.129 37.129 38.324 -1.195 RESID 38 (Y): H 7.782 7.782 7.531 0.251 RESID 39 (A): N 123.137 123.137 121.050 2.087 RESID 39 (A): HA 2.836 2.836 3.747 -0.911 RESID 39 (A): CA 55.290 55.290 55.051 0.239 RESID 39 (A): CB 17.075 17.075 18.006 -0.931 RESID 39 (A): H 7.118 7.118 7.813 -0.695 RESID 40 (N): N 113.073 113.073 115.862 -2.789 RESID 40 (N): HA 4.434 4.434 4.500 -0.066 RESID 40 (N): CA 55.253 55.253 55.694 -0.442 RESID 40 (N): CB 36.739 36.739 38.372 -1.633 RESID 40 (N): H 7.954 7.954 8.365 -0.411 RESID 41 (S): N 118.672 118.672 117.027 1.645 RESID 41 (S): HA 4.166 4.166 4.182 -0.016 RESID 41 (S): CA 61.119 61.119 61.708 -0.589 RESID 41 (S): CB 62.321 62.321 62.998 -0.677 RESID 41 (S): H 8.097 8.097 7.928 0.169 RESID 42 (I): N 126.562 126.562 120.815 5.747 RESID 42 (I): HA 3.462 3.462 3.794 -0.332 RESID 42 (I): CA 62.316 62.316 63.803 -1.487 RESID 42 (I): CB 33.663 33.663 36.882 -3.219 RESID 42 (I): H 6.995 6.995 7.565 -0.570 N HA C CA CB H RESID 11 (A): 1.501 0.015 ----- -0.306 -0.082 0.034 RESID 12 (F): 0.132 -0.706 ----- 0.495 -2.334 -0.026 RESID 13 (V): -1.119 -0.154 ----- -0.312 -0.198 0.049 RESID 14 (T): -1.775 0.049 ----- -0.693 -0.128 -0.116 RESID 15 (K): -0.267 0.213 ----- -0.094 0.792 0.210 RESID 16 (A): 0.813 -0.133 ----- 0.760 -0.751 0.842 RESID 17 (E): -2.622 -0.252 ----- -0.304 -0.216 0.338 RESID 18 (E): -0.089 -0.164 ----- 0.514 -0.191 0.417 RESID 19 (M): 0.608 -0.160 ----- 0.628 0.857 0.695 RESID 20 (I): -4.046 -0.174 ----- 0.154 -0.520 -0.353 RESID 21 (K): -1.250 0.172 ----- -2.160 0.079 -0.042 RESID 22 (S): 0.615 -0.154 ----- -0.861 -0.192 -0.112 RESID 23 (H): -2.344 0.068 ----- -1.113 -0.498 -0.526 RESID 24 (P): ----- -0.350 ----- 0.725 -0.438 ----- RESID 25 (Y): -6.081 0.191 ----- -0.963 2.030 -0.145 RESID 26 (F): 5.747 -0.551 ----- 1.335 -0.396 0.949 RESID 27 (Q): 2.357 0.303 ----- -1.054 2.666 0.361 RESID 28 (L): 0.359 -0.763 ----- 0.230 -1.296 0.405 RESID 29 (S): 4.219 0.103 ----- -0.351 3.458 0.315 RESID 30 (A): -0.738 0.041 ----- -0.700 1.473 -1.237 RESID 31 (S): 6.689 -0.576 ----- 1.020 -1.985 0.506 RESID 32 (W): -7.407 -0.327 ----- -2.419 -1.081 -1.489 RESID 33 (C): 2.784 0.060 ----- -0.477 -2.453 -0.890 RESID 34 (P): ----- 0.040 ----- -0.135 0.433 ----- RESID 35 (D): 1.328 0.220 ----- 1.172 0.363 -0.314 RESID 36 (C): -2.568 -0.924 ----- 1.131 -0.010 -0.121 RESID 37 (V): 3.527 -0.105 ----- -0.280 0.141 -0.922 RESID 38 (Y): -1.843 0.149 ----- -1.666 -1.195 0.251 RESID 39 (A): 2.087 -0.911 ----- 0.239 -0.931 -0.695 RESID 40 (N): -2.789 -0.066 ----- -0.442 -1.633 -0.411 RESID 41 (S): 1.645 -0.016 ----- -0.589 -0.677 0.169 RESID 42 (I): 5.747 -0.332 ----- -1.487 -3.219 -0.570 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 31 Average Difference: -0.135 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 33 Average Difference: 0.160 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 33 Average Difference: 0.252 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 33 Average Difference: 0.258 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 31 Average Difference: 0.075 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 115.337 0.799 RESID 10 (S): HA 4.238 4.238 4.596 -0.358 RESID 10 (S): CA 59.536 59.536 58.294 1.242 RESID 10 (S): CB 62.858 62.858 64.341 -1.483 RESID 10 (S): H 8.600 8.600 7.988 0.612 RESID 11 (A): N 125.978 125.978 125.956 0.022 RESID 11 (A): HA 4.124 4.124 4.094 0.030 RESID 11 (A): CA 54.294 54.294 54.628 -0.334 RESID 11 (A): CB 18.453 18.453 18.129 0.324 RESID 11 (A): H 8.301 8.301 8.494 -0.193 RESID 12 (F): N 116.204 116.204 117.784 -1.580 RESID 12 (F): HA 3.643 3.643 4.358 -0.715 RESID 12 (F): CA 60.691 60.691 60.438 0.253 RESID 12 (F): CB 38.510 38.510 38.567 -0.057 RESID 12 (F): H 7.521 7.521 8.113 -0.592 RESID 13 (V): N 119.293 119.293 120.429 -1.136 RESID 13 (V): HA 3.361 3.361 3.559 -0.198 RESID 13 (V): CA 67.107 67.107 67.010 0.098 RESID 13 (V): CB 31.468 31.468 31.513 -0.045 RESID 13 (V): H 7.693 7.693 7.875 -0.182 RESID 14 (T): N 114.423 114.423 116.504 -2.081 RESID 14 (T): HA 3.949 3.949 3.991 -0.042 RESID 14 (T): CA 66.076 66.076 66.780 -0.704 RESID 14 (T): CB 68.449 68.449 68.194 0.255 RESID 14 (T): H 7.902 7.902 8.688 -0.786 RESID 15 (K): N 120.738 120.738 121.464 -0.726 RESID 15 (K): HA 4.166 4.166 3.984 0.182 RESID 15 (K): CA 58.584 58.584 59.196 -0.612 RESID 15 (K): CB 32.325 32.325 31.952 0.373 RESID 15 (K): H 7.738 7.738 7.527 0.211 RESID 16 (A): N 123.499 123.499 121.631 1.868 RESID 16 (A): HA 3.867 3.867 3.998 -0.131 RESID 16 (A): CA 55.804 55.804 55.028 0.776 RESID 16 (A): CB 17.349 17.349 18.137 -0.788 RESID 16 (A): H 8.597 8.597 7.798 0.799 RESID 17 (E): N 115.381 115.381 118.342 -2.961 RESID 17 (E): HA 3.656 3.656 3.906 -0.250 RESID 17 (E): CA 59.350 59.350 59.295 0.055 RESID 17 (E): CB 29.212 29.212 29.511 -0.299 RESID 17 (E): H 8.033 8.033 7.907 0.126 RESID 18 (E): N 118.231 118.231 118.950 -0.719 RESID 18 (E): HA 3.857 3.857 3.999 -0.142 RESID 18 (E): CA 59.105 59.105 58.861 0.244 RESID 18 (E): CB 29.236 29.236 29.393 -0.157 RESID 18 (E): H 7.884 7.884 8.040 -0.156 RESID 19 (M): N 119.064 119.064 118.443 0.621 RESID 19 (M): HA 3.893 3.893 3.988 -0.095 RESID 19 (M): CA 60.090 60.090 59.075 1.016 RESID 19 (M): CB 33.764 33.764 32.624 1.140 RESID 19 (M): H 8.384 8.384 7.342 1.042 RESID 20 (I): N 111.356 111.356 114.169 -2.813 RESID 20 (I): HA 3.822 3.822 4.066 -0.244 RESID 20 (I): CA 63.650 63.650 63.018 0.632 RESID 20 (I): CB 36.558 36.558 37.285 -0.727 RESID 20 (I): H 7.472 7.472 7.298 0.174 RESID 21 (K): N 119.838 119.838 120.072 -0.234 RESID 21 (K): HA 4.051 4.051 4.037 0.014 RESID 21 (K): CA 57.686 57.686 58.921 -1.235 RESID 21 (K): CB 32.295 32.295 32.321 -0.026 RESID 21 (K): H 7.356 7.356 7.540 -0.184 RESID 22 (S): N 111.769 111.769 112.155 -0.386 RESID 22 (S): HA 4.142 4.142 4.445 -0.303 RESID 22 (S): CA 59.093 59.093 59.905 -0.812 RESID 22 (S): CB 63.622 63.622 64.350 -0.728 RESID 22 (S): H 7.420 7.420 7.599 -0.179 RESID 23 (H): N 117.400 117.400 119.458 -2.058 RESID 23 (H): HA 5.082 5.082 4.982 0.100 RESID 23 (H): CA 51.899 51.899 53.268 -1.369 RESID 23 (H): CB 29.480 29.480 30.350 -0.870 RESID 23 (H): H 6.849 6.849 7.651 -0.802 RESID 24 (P): HA 4.071 4.071 4.355 -0.284 RESID 24 (P): CA 64.797 64.797 64.179 0.618 RESID 24 (P): CB 31.703 31.703 31.996 -0.293 RESID 25 (Y): N 113.093 113.093 119.394 -6.301 RESID 25 (Y): HA 4.998 4.998 4.724 0.274 RESID 25 (Y): CA 55.989 55.989 57.816 -1.827 RESID 25 (Y): CB 38.525 38.525 37.007 1.518 RESID 25 (Y): H 7.830 7.830 7.947 -0.117 RESID 26 (F): N 127.175 127.175 121.628 5.547 RESID 26 (F): HA 5.315 5.315 5.844 -0.529 RESID 26 (F): CA 56.685 56.685 55.699 0.986 RESID 26 (F): CB 42.995 42.995 43.542 -0.547 RESID 26 (F): H 9.123 9.123 8.217 0.906 RESID 27 (Q): N 128.714 128.714 123.894 4.820 RESID 27 (Q): HA 5.340 5.340 4.776 0.564 RESID 27 (Q): CA 53.369 53.369 54.641 -1.272 RESID 27 (Q): CB 34.871 34.871 31.881 2.990 RESID 27 (Q): H 8.452 8.452 8.292 0.160 RESID 28 (L): N 130.057 130.057 130.094 -0.037 RESID 28 (L): HA 4.428 4.428 5.279 -0.851 RESID 28 (L): CA 54.917 54.917 55.111 -0.194 RESID 28 (L): CB 42.777 42.777 42.042 0.735 RESID 28 (L): H 8.725 8.725 8.367 0.358 RESID 29 (S): N 122.598 122.598 117.860 4.738 RESID 29 (S): HA 4.807 4.807 4.689 0.118 RESID 29 (S): CA 56.103 56.103 57.328 -1.225 RESID 29 (S): CB 68.677 68.677 65.904 2.773 RESID 29 (S): H 8.540 8.540 8.609 -0.069 RESID 30 (A): N 121.919 121.919 122.133 -0.214 RESID 30 (A): HA 4.511 4.511 4.003 0.508 RESID 30 (A): CA 51.223 51.223 52.809 -1.586 RESID 30 (A): CB 21.448 21.448 18.430 3.018 RESID 30 (A): H 7.215 7.215 8.509 -1.294 RESID 31 (S): N 121.144 121.144 116.589 4.555 RESID 31 (S): HA 3.721 3.721 4.284 -0.563 RESID 31 (S): CA 60.666 60.666 58.434 2.232 RESID 31 (S): CB 61.979 61.979 63.142 -1.163 RESID 31 (S): H 8.979 8.979 8.817 0.162 RESID 32 (W): N 113.811 113.811 120.711 -6.900 RESID 32 (W): HA 4.466 4.466 4.947 -0.481 RESID 32 (W): CA 54.110 54.110 56.021 -1.911 RESID 32 (W): CB 29.431 29.431 28.442 0.989 RESID 32 (W): H 6.228 6.228 8.065 -1.837 RESID 33 (C): N 123.310 123.310 121.999 1.311 RESID 33 (C): HA 4.913 4.913 4.889 0.024 RESID 33 (C): CA 55.462 55.462 56.318 -0.856 RESID 33 (C): CB 26.864 26.864 31.209 -4.345 RESID 33 (C): H 7.346 7.346 7.976 -0.630 RESID 34 (P): HA 4.292 4.292 4.425 -0.133 RESID 34 (P): CA 65.541 65.541 65.045 0.496 RESID 34 (P): CB 32.213 32.213 32.183 0.030 RESID 35 (D): N 117.958 117.958 119.501 -1.543 RESID 35 (D): HA 4.734 4.734 4.491 0.243 RESID 35 (D): CA 57.682 57.682 57.156 0.526 RESID 35 (D): CB 41.386 41.386 40.063 1.323 RESID 35 (D): H 7.757 7.757 9.033 -1.276 RESID 36 (C): N 117.708 117.708 116.739 0.969 RESID 36 (C): HA 3.364 3.364 4.186 -0.822 RESID 36 (C): CA 62.714 62.714 61.593 1.121 RESID 36 (C): CB 27.050 27.050 26.893 0.157 RESID 36 (C): H 7.621 7.621 7.826 -0.205 RESID 37 (V): N 122.173 122.173 119.578 2.595 RESID 37 (V): HA 3.551 3.551 3.650 -0.099 RESID 37 (V): CA 66.465 66.465 66.559 -0.094 RESID 37 (V): CB 31.103 31.103 31.489 -0.386 RESID 37 (V): H 7.400 7.400 7.276 0.124 RESID 38 (Y): N 119.439 119.439 120.336 -0.897 RESID 38 (Y): HA 4.201 4.201 4.048 0.153 RESID 38 (Y): CA 60.196 60.196 61.985 -1.789 RESID 38 (Y): CB 37.129 37.129 37.940 -0.811 RESID 38 (Y): H 7.782 7.782 7.507 0.275 RESID 39 (A): N 123.137 123.137 120.231 2.906 RESID 39 (A): HA 2.836 2.836 3.823 -0.987 RESID 39 (A): CA 55.290 55.290 55.000 0.290 RESID 39 (A): CB 17.075 17.075 18.102 -1.027 RESID 39 (A): H 7.118 7.118 7.879 -0.761 RESID 40 (N): N 113.073 113.073 116.289 -3.216 RESID 40 (N): HA 4.434 4.434 4.546 -0.112 RESID 40 (N): CA 55.253 55.253 55.638 -0.385 RESID 40 (N): CB 36.739 36.739 38.278 -1.539 RESID 40 (N): H 7.954 7.954 7.738 0.216 RESID 41 (S): N 118.672 118.672 117.612 1.060 RESID 41 (S): HA 4.166 4.166 4.149 0.017 RESID 41 (S): CA 61.119 61.119 62.240 -1.121 RESID 41 (S): CB 62.321 62.321 63.129 -0.808 RESID 41 (S): H 8.097 8.097 8.286 -0.189 RESID 42 (I): N 126.562 126.562 120.628 5.934 RESID 42 (I): HA 3.462 3.462 3.794 -0.332 RESID 42 (I): CA 62.316 62.316 63.757 -1.441 RESID 42 (I): CB 33.663 33.663 36.883 -3.220 RESID 42 (I): H 6.995 6.995 7.733 -0.738 N HA C CA CB H RESID 11 (A): 0.022 0.030 ----- -0.334 0.324 -0.193 RESID 12 (F): -1.580 -0.715 ----- 0.253 -0.057 -0.592 RESID 13 (V): -1.136 -0.198 ----- 0.098 -0.045 -0.182 RESID 14 (T): -2.081 -0.042 ----- -0.704 0.255 -0.786 RESID 15 (K): -0.726 0.182 ----- -0.612 0.373 0.211 RESID 16 (A): 1.868 -0.131 ----- 0.776 -0.788 0.799 RESID 17 (E): -2.961 -0.250 ----- 0.055 -0.299 0.126 RESID 18 (E): -0.719 -0.142 ----- 0.244 -0.157 -0.156 RESID 19 (M): 0.621 -0.095 ----- 1.016 1.140 1.042 RESID 20 (I): -2.813 -0.244 ----- 0.632 -0.727 0.174 RESID 21 (K): -0.234 0.014 ----- -1.235 -0.026 -0.184 RESID 22 (S): -0.386 -0.303 ----- -0.812 -0.728 -0.179 RESID 23 (H): -2.058 0.100 ----- -1.369 -0.870 -0.802 RESID 24 (P): ----- -0.284 ----- 0.618 -0.293 ----- RESID 25 (Y): -6.301 0.274 ----- -1.827 1.518 -0.117 RESID 26 (F): 5.547 -0.529 ----- 0.986 -0.547 0.906 RESID 27 (Q): 4.820 0.564 ----- -1.272 2.990 0.160 RESID 28 (L): -0.037 -0.851 ----- -0.194 0.735 0.358 RESID 29 (S): 4.738 0.118 ----- -1.225 2.773 -0.069 RESID 30 (A): -0.214 0.508 ----- -1.586 3.018 -1.294 RESID 31 (S): 4.555 -0.563 ----- 2.232 -1.163 0.162 RESID 32 (W): -6.900 -0.481 ----- -1.911 0.989 -1.837 RESID 33 (C): 1.311 0.024 ----- -0.856 -4.345 -0.630 RESID 34 (P): ----- -0.133 ----- 0.496 0.030 ----- RESID 35 (D): -1.543 0.243 ----- 0.526 1.323 -1.276 RESID 36 (C): 0.969 -0.822 ----- 1.121 0.157 -0.205 RESID 37 (V): 2.595 -0.099 ----- -0.094 -0.386 0.124 RESID 38 (Y): -0.897 0.153 ----- -1.789 -0.811 0.275 RESID 39 (A): 2.906 -0.987 ----- 0.290 -1.027 -0.761 RESID 40 (N): -3.216 -0.112 ----- -0.385 -1.539 0.216 RESID 41 (S): 1.060 0.017 ----- -1.121 -0.808 -0.189 RESID 42 (I): 5.934 -0.332 ----- -1.441 -3.220 -0.738 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 31 Average Difference: -0.127 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 33 Average Difference: 0.165 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 33 Average Difference: 0.248 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 33 Average Difference: 0.112 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 31 Average Difference: 0.162 +/- 0.648 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 119.404 -3.268 RESID 10 (S): HA 4.238 4.238 4.135 0.103 RESID 10 (S): CA 59.536 59.536 60.626 -1.090 RESID 10 (S): CB 62.858 62.858 63.123 -0.265 RESID 10 (S): H 8.600 8.600 8.837 -0.237 RESID 11 (A): N 125.978 125.978 123.780 2.198 RESID 11 (A): HA 4.124 4.124 4.109 0.015 RESID 11 (A): CA 54.294 54.294 54.572 -0.278 RESID 11 (A): CB 18.453 18.453 18.122 0.331 RESID 11 (A): H 8.301 8.301 8.362 -0.061 RESID 12 (F): N 116.204 116.204 117.401 -1.197 RESID 12 (F): HA 3.643 3.643 4.418 -0.775 RESID 12 (F): CA 60.691 60.691 61.101 -0.410 RESID 12 (F): CB 38.510 38.510 39.414 -0.904 RESID 12 (F): H 7.521 7.521 7.783 -0.262 RESID 13 (V): N 119.293 119.293 121.102 -1.809 RESID 13 (V): HA 3.361 3.361 3.568 -0.207 RESID 13 (V): CA 67.107 67.107 67.128 -0.021 RESID 13 (V): CB 31.468 31.468 31.292 0.176 RESID 13 (V): H 7.693 7.693 7.958 -0.265 RESID 14 (T): N 114.423 114.423 113.890 0.533 RESID 14 (T): HA 3.949 3.949 3.880 0.069 RESID 14 (T): CA 66.076 66.076 66.625 -0.549 RESID 14 (T): CB 68.449 68.449 68.518 -0.069 RESID 14 (T): H 7.902 7.902 8.093 -0.191 RESID 15 (K): N 120.738 120.738 120.850 -0.112 RESID 15 (K): HA 4.166 4.166 4.045 0.121 RESID 15 (K): CA 58.584 58.584 58.887 -0.303 RESID 15 (K): CB 32.325 32.325 31.838 0.487 RESID 15 (K): H 7.738 7.738 7.570 0.168 RESID 16 (A): N 123.499 123.499 122.015 1.484 RESID 16 (A): HA 3.867 3.867 4.251 -0.384 RESID 16 (A): CA 55.804 55.804 55.218 0.586 RESID 16 (A): CB 17.349 17.349 18.268 -0.919 RESID 16 (A): H 8.597 8.597 8.237 0.360 RESID 17 (E): N 115.381 115.381 118.155 -2.774 RESID 17 (E): HA 3.656 3.656 3.994 -0.338 RESID 17 (E): CA 59.350 59.350 59.391 -0.041 RESID 17 (E): CB 29.212 29.212 29.458 -0.246 RESID 17 (E): H 8.033 8.033 8.078 -0.045 RESID 18 (E): N 118.231 118.231 119.477 -1.246 RESID 18 (E): HA 3.857 3.857 4.099 -0.242 RESID 18 (E): CA 59.105 59.105 58.712 0.393 RESID 18 (E): CB 29.236 29.236 29.264 -0.028 RESID 18 (E): H 7.884 7.884 8.139 -0.255 RESID 19 (M): N 119.064 119.064 117.904 1.160 RESID 19 (M): HA 3.893 3.893 4.143 -0.250 RESID 19 (M): CA 60.090 60.090 57.970 2.120 RESID 19 (M): CB 33.764 33.764 32.694 1.070 RESID 19 (M): H 8.384 8.384 7.394 0.990 RESID 20 (I): N 111.356 111.356 114.324 -2.968 RESID 20 (I): HA 3.822 3.822 4.122 -0.300 RESID 20 (I): CA 63.650 63.650 63.344 0.306 RESID 20 (I): CB 36.558 36.558 37.268 -0.710 RESID 20 (I): H 7.472 7.472 7.495 -0.023 RESID 21 (K): N 119.838 119.838 120.533 -0.695 RESID 21 (K): HA 4.051 4.051 3.997 0.054 RESID 21 (K): CA 57.686 57.686 59.590 -1.904 RESID 21 (K): CB 32.295 32.295 32.211 0.084 RESID 21 (K): H 7.356 7.356 7.748 -0.392 RESID 22 (S): N 111.769 111.769 110.885 0.884 RESID 22 (S): HA 4.142 4.142 4.477 -0.335 RESID 22 (S): CA 59.093 59.093 59.084 0.008 RESID 22 (S): CB 63.622 63.622 63.879 -0.257 RESID 22 (S): H 7.420 7.420 7.790 -0.370 RESID 23 (H): N 117.400 117.400 120.008 -2.608 RESID 23 (H): HA 5.082 5.082 4.980 0.102 RESID 23 (H): CA 51.899 51.899 53.808 -1.909 RESID 23 (H): CB 29.480 29.480 30.510 -1.030 RESID 23 (H): H 6.849 6.849 7.561 -0.712 RESID 24 (P): HA 4.071 4.071 4.428 -0.357 RESID 24 (P): CA 64.797 64.797 64.503 0.294 RESID 24 (P): CB 31.703 31.703 32.446 -0.743 RESID 25 (Y): N 113.093 113.093 119.063 -5.970 RESID 25 (Y): HA 4.998 4.998 4.977 0.021 RESID 25 (Y): CA 55.989 55.989 57.261 -1.272 RESID 25 (Y): CB 38.525 38.525 37.272 1.253 RESID 25 (Y): H 7.830 7.830 8.015 -0.185 RESID 26 (F): N 127.175 127.175 121.985 5.190 RESID 26 (F): HA 5.315 5.315 5.891 -0.576 RESID 26 (F): CA 56.685 56.685 55.431 1.254 RESID 26 (F): CB 42.995 42.995 43.255 -0.260 RESID 26 (F): H 9.123 9.123 8.088 1.035 RESID 27 (Q): N 128.714 128.714 124.470 4.244 RESID 27 (Q): HA 5.340 5.340 5.393 -0.053 RESID 27 (Q): CA 53.369 53.369 54.493 -1.124 RESID 27 (Q): CB 34.871 34.871 32.212 2.659 RESID 27 (Q): H 8.452 8.452 8.269 0.183 RESID 28 (L): N 130.057 130.057 128.573 1.484 RESID 28 (L): HA 4.428 4.428 5.484 -1.056 RESID 28 (L): CA 54.917 54.917 54.627 0.290 RESID 28 (L): CB 42.777 42.777 42.580 0.197 RESID 28 (L): H 8.725 8.725 8.565 0.160 RESID 29 (S): N 122.598 122.598 120.156 2.442 RESID 29 (S): HA 4.807 4.807 4.929 -0.122 RESID 29 (S): CA 56.103 56.103 57.573 -1.470 RESID 29 (S): CB 68.677 68.677 65.009 3.668 RESID 29 (S): H 8.540 8.540 8.325 0.215 RESID 30 (A): N 121.919 121.919 122.274 -0.355 RESID 30 (A): HA 4.511 4.511 4.824 -0.313 RESID 30 (A): CA 51.223 51.223 50.350 0.873 RESID 30 (A): CB 21.448 21.448 21.253 0.195 RESID 30 (A): H 7.215 7.215 8.315 -1.100 RESID 31 (S): N 121.144 121.144 116.484 4.660 RESID 31 (S): HA 3.721 3.721 4.336 -0.615 RESID 31 (S): CA 60.666 60.666 58.280 2.386 RESID 31 (S): CB 61.979 61.979 61.735 0.244 RESID 31 (S): H 8.979 8.979 8.774 0.205 RESID 32 (W): N 113.811 113.811 123.309 -9.498 RESID 32 (W): HA 4.466 4.466 4.316 0.150 RESID 32 (W): CA 54.110 54.110 57.867 -3.757 RESID 32 (W): CB 29.431 29.431 27.109 2.322 RESID 32 (W): H 6.228 6.228 8.469 -2.241 RESID 33 (C): N 123.310 123.310 121.825 1.485 RESID 33 (C): HA 4.913 4.913 4.616 0.297 RESID 33 (C): CA 55.462 55.462 55.675 -0.213 RESID 33 (C): CB 26.864 26.864 27.860 -0.996 RESID 33 (C): H 7.346 7.346 8.301 -0.955 RESID 34 (P): HA 4.292 4.292 4.190 0.102 RESID 34 (P): CA 65.541 65.541 65.475 0.066 RESID 34 (P): CB 32.213 32.213 31.838 0.375 RESID 35 (D): N 117.958 117.958 117.179 0.779 RESID 35 (D): HA 4.734 4.734 4.499 0.235 RESID 35 (D): CA 57.682 57.682 57.183 0.499 RESID 35 (D): CB 41.386 41.386 40.668 0.718 RESID 35 (D): H 7.757 7.757 8.650 -0.893 RESID 36 (C): N 117.708 117.708 118.879 -1.171 RESID 36 (C): HA 3.364 3.364 4.363 -0.999 RESID 36 (C): CA 62.714 62.714 62.462 0.251 RESID 36 (C): CB 27.050 27.050 27.519 -0.469 RESID 36 (C): H 7.621 7.621 7.916 -0.295 RESID 37 (V): N 122.173 122.173 120.557 1.616 RESID 37 (V): HA 3.551 3.551 3.802 -0.251 RESID 37 (V): CA 66.465 66.465 65.832 0.633 RESID 37 (V): CB 31.103 31.103 31.812 -0.709 RESID 37 (V): H 7.400 7.400 8.335 -0.935 RESID 38 (Y): N 119.439 119.439 120.977 -1.538 RESID 38 (Y): HA 4.201 4.201 3.997 0.204 RESID 38 (Y): CA 60.196 60.196 61.739 -1.543 RESID 38 (Y): CB 37.129 37.129 37.876 -0.747 RESID 38 (Y): H 7.782 7.782 7.711 0.071 RESID 39 (A): N 123.137 123.137 119.653 3.484 RESID 39 (A): HA 2.836 2.836 3.596 -0.760 RESID 39 (A): CA 55.290 55.290 54.571 0.719 RESID 39 (A): CB 17.075 17.075 17.909 -0.834 RESID 39 (A): H 7.118 7.118 7.648 -0.530 RESID 40 (N): N 113.073 113.073 115.515 -2.442 RESID 40 (N): HA 4.434 4.434 2.799 1.635 RESID 40 (N): CA 55.253 55.253 55.469 -0.216 RESID 40 (N): CB 36.739 36.739 38.407 -1.668 RESID 40 (N): H 7.954 7.954 7.860 0.094 RESID 41 (S): N 118.672 118.672 116.188 2.484 RESID 41 (S): HA 4.166 4.166 4.067 0.099 RESID 41 (S): CA 61.119 61.119 61.743 -0.624 RESID 41 (S): CB 62.321 62.321 62.839 -0.518 RESID 41 (S): H 8.097 8.097 7.774 0.323 RESID 42 (I): N 126.562 126.562 121.572 4.990 RESID 42 (I): HA 3.462 3.462 3.625 -0.163 RESID 42 (I): CA 62.316 62.316 63.744 -1.428 RESID 42 (I): CB 33.663 33.663 36.932 -3.269 RESID 42 (I): H 6.995 6.995 7.154 -0.159 N HA C CA CB H RESID 11 (A): 2.198 0.015 ----- -0.278 0.331 -0.061 RESID 12 (F): -1.197 -0.775 ----- -0.410 -0.904 -0.262 RESID 13 (V): -1.809 -0.207 ----- -0.021 0.176 -0.265 RESID 14 (T): 0.533 0.069 ----- -0.549 -0.069 -0.191 RESID 15 (K): -0.112 0.121 ----- -0.303 0.487 0.168 RESID 16 (A): 1.484 -0.384 ----- 0.586 -0.919 0.360 RESID 17 (E): -2.774 -0.338 ----- -0.041 -0.246 -0.045 RESID 18 (E): -1.246 -0.242 ----- 0.393 -0.028 -0.255 RESID 19 (M): 1.160 -0.250 ----- 2.120 1.070 0.990 RESID 20 (I): -2.968 -0.300 ----- 0.306 -0.710 -0.023 RESID 21 (K): -0.695 0.054 ----- -1.904 0.084 -0.392 RESID 22 (S): 0.884 -0.335 ----- 0.008 -0.257 -0.370 RESID 23 (H): -2.608 0.102 ----- -1.909 -1.030 -0.712 RESID 24 (P): ----- -0.357 ----- 0.294 -0.743 ----- RESID 25 (Y): -5.970 0.021 ----- -1.272 1.253 -0.185 RESID 26 (F): 5.190 -0.576 ----- 1.254 -0.260 1.035 RESID 27 (Q): 4.244 -0.053 ----- -1.124 2.659 0.183 RESID 28 (L): 1.484 -1.056 ----- 0.290 0.197 0.160 RESID 29 (S): 2.442 -0.122 ----- -1.470 3.668 0.215 RESID 30 (A): -0.355 -0.313 ----- 0.873 0.195 -1.100 RESID 31 (S): 4.660 -0.615 ----- 2.386 0.244 0.205 RESID 32 (W): -9.498 0.150 ----- -3.757 2.322 -2.241 RESID 33 (C): 1.485 0.297 ----- -0.213 -0.996 -0.955 RESID 34 (P): ----- 0.102 ----- 0.066 0.375 ----- RESID 35 (D): 0.779 0.235 ----- 0.499 0.718 -0.893 RESID 36 (C): -1.171 -0.999 ----- 0.251 -0.469 -0.295 RESID 37 (V): 1.616 -0.251 ----- 0.633 -0.709 -0.935 RESID 38 (Y): -1.538 0.204 ----- -1.543 -0.747 0.071 RESID 39 (A): 3.484 -0.760 ----- 0.719 -0.834 -0.530 RESID 40 (N): -2.442 1.635 ----- -0.216 -1.668 0.094 RESID 41 (S): 2.484 0.099 ----- -0.624 -0.518 0.323 RESID 42 (I): 4.990 -0.163 ----- -1.428 -3.269 -0.159 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 31 Average Difference: -0.047 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 33 Average Difference: 0.148 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 33 Average Difference: 0.226 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 33 Average Difference: 0.026 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 31 Average Difference: 0.203 +/- 0.620 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 112.899 3.237 RESID 10 (S): HA 4.238 4.238 4.186 0.052 RESID 10 (S): CA 59.536 59.536 58.854 0.682 RESID 10 (S): CB 62.858 62.858 62.829 0.029 RESID 10 (S): H 8.600 8.600 8.461 0.139 RESID 11 (A): N 125.978 125.978 121.466 4.512 RESID 11 (A): HA 4.124 4.124 4.366 -0.242 RESID 11 (A): CA 54.294 54.294 53.295 0.999 RESID 11 (A): CB 18.453 18.453 19.056 -0.603 RESID 11 (A): H 8.301 8.301 8.205 0.096 RESID 12 (F): N 116.204 116.204 116.914 -0.710 RESID 12 (F): HA 3.643 3.643 4.527 -0.884 RESID 12 (F): CA 60.691 60.691 59.739 0.953 RESID 12 (F): CB 38.510 38.510 40.276 -1.766 RESID 12 (F): H 7.521 7.521 7.960 -0.439 RESID 13 (V): N 119.293 119.293 119.958 -0.665 RESID 13 (V): HA 3.361 3.361 3.677 -0.316 RESID 13 (V): CA 67.107 67.107 66.979 0.128 RESID 13 (V): CB 31.468 31.468 30.775 0.693 RESID 13 (V): H 7.693 7.693 8.174 -0.481 RESID 14 (T): N 114.423 114.423 114.795 -0.372 RESID 14 (T): HA 3.949 3.949 4.094 -0.145 RESID 14 (T): CA 66.076 66.076 66.490 -0.414 RESID 14 (T): CB 68.449 68.449 68.237 0.212 RESID 14 (T): H 7.902 7.902 8.023 -0.121 RESID 15 (K): N 120.738 120.738 121.704 -0.966 RESID 15 (K): HA 4.166 4.166 3.933 0.233 RESID 15 (K): CA 58.584 58.584 59.300 -0.716 RESID 15 (K): CB 32.325 32.325 31.708 0.617 RESID 15 (K): H 7.738 7.738 8.117 -0.379 RESID 16 (A): N 123.499 123.499 121.875 1.624 RESID 16 (A): HA 3.867 3.867 3.956 -0.089 RESID 16 (A): CA 55.804 55.804 55.157 0.647 RESID 16 (A): CB 17.349 17.349 18.259 -0.909 RESID 16 (A): H 8.597 8.597 7.897 0.700 RESID 17 (E): N 115.381 115.381 117.965 -2.584 RESID 17 (E): HA 3.656 3.656 3.912 -0.256 RESID 17 (E): CA 59.350 59.350 59.398 -0.048 RESID 17 (E): CB 29.212 29.212 29.428 -0.216 RESID 17 (E): H 8.033 8.033 7.634 0.399 RESID 18 (E): N 118.231 118.231 119.378 -1.147 RESID 18 (E): HA 3.857 3.857 4.076 -0.219 RESID 18 (E): CA 59.105 59.105 58.544 0.561 RESID 18 (E): CB 29.236 29.236 29.369 -0.133 RESID 18 (E): H 7.884 7.884 8.287 -0.403 RESID 19 (M): N 119.064 119.064 118.299 0.765 RESID 19 (M): HA 3.893 3.893 4.030 -0.137 RESID 19 (M): CA 60.090 60.090 59.753 0.337 RESID 19 (M): CB 33.764 33.764 32.765 0.999 RESID 19 (M): H 8.384 8.384 7.732 0.652 RESID 20 (I): N 111.356 111.356 114.901 -3.545 RESID 20 (I): HA 3.822 3.822 4.223 -0.401 RESID 20 (I): CA 63.650 63.650 63.371 0.279 RESID 20 (I): CB 36.558 36.558 37.303 -0.745 RESID 20 (I): H 7.472 7.472 7.614 -0.142 RESID 21 (K): N 119.838 119.838 121.262 -1.424 RESID 21 (K): HA 4.051 4.051 3.991 0.060 RESID 21 (K): CA 57.686 57.686 59.470 -1.784 RESID 21 (K): CB 32.295 32.295 32.209 0.086 RESID 21 (K): H 7.356 7.356 7.683 -0.327 RESID 22 (S): N 111.769 111.769 111.267 0.502 RESID 22 (S): HA 4.142 4.142 4.464 -0.322 RESID 22 (S): CA 59.093 59.093 59.957 -0.864 RESID 22 (S): CB 63.622 63.622 64.329 -0.707 RESID 22 (S): H 7.420 7.420 7.649 -0.229 RESID 23 (H): N 117.400 117.400 119.500 -2.100 RESID 23 (H): HA 5.082 5.082 5.041 0.041 RESID 23 (H): CA 51.899 51.899 53.580 -1.681 RESID 23 (H): CB 29.480 29.480 30.470 -0.990 RESID 23 (H): H 6.849 6.849 7.792 -0.943 RESID 24 (P): HA 4.071 4.071 4.432 -0.361 RESID 24 (P): CA 64.797 64.797 64.082 0.715 RESID 24 (P): CB 31.703 31.703 32.194 -0.491 RESID 25 (Y): N 113.093 113.093 119.647 -6.554 RESID 25 (Y): HA 4.998 4.998 4.757 0.241 RESID 25 (Y): CA 55.989 55.989 57.512 -1.523 RESID 25 (Y): CB 38.525 38.525 36.930 1.595 RESID 25 (Y): H 7.830 7.830 7.974 -0.144 RESID 26 (F): N 127.175 127.175 122.188 4.987 RESID 26 (F): HA 5.315 5.315 5.795 -0.480 RESID 26 (F): CA 56.685 56.685 55.792 0.893 RESID 26 (F): CB 42.995 42.995 43.031 -0.036 RESID 26 (F): H 9.123 9.123 8.179 0.944 RESID 27 (Q): N 128.714 128.714 125.676 3.038 RESID 27 (Q): HA 5.340 5.340 4.829 0.511 RESID 27 (Q): CA 53.369 53.369 54.690 -1.321 RESID 27 (Q): CB 34.871 34.871 31.160 3.711 RESID 27 (Q): H 8.452 8.452 8.359 0.093 RESID 28 (L): N 130.057 130.057 128.416 1.641 RESID 28 (L): HA 4.428 4.428 5.632 -1.204 RESID 28 (L): CA 54.917 54.917 53.541 1.376 RESID 28 (L): CB 42.777 42.777 43.948 -1.171 RESID 28 (L): H 8.725 8.725 8.976 -0.251 RESID 29 (S): N 122.598 122.598 121.958 0.640 RESID 29 (S): HA 4.807 4.807 4.820 -0.013 RESID 29 (S): CA 56.103 56.103 57.248 -1.145 RESID 29 (S): CB 68.677 68.677 66.766 1.911 RESID 29 (S): H 8.540 8.540 8.105 0.435 RESID 30 (A): N 121.919 121.919 123.443 -1.524 RESID 30 (A): HA 4.511 4.511 4.357 0.154 RESID 30 (A): CA 51.223 51.223 51.711 -0.487 RESID 30 (A): CB 21.448 21.448 19.652 1.796 RESID 30 (A): H 7.215 7.215 8.339 -1.124 RESID 31 (S): N 121.144 121.144 115.770 5.374 RESID 31 (S): HA 3.721 3.721 4.532 -0.811 RESID 31 (S): CA 60.666 60.666 58.083 2.583 RESID 31 (S): CB 61.979 61.979 63.030 -1.051 RESID 31 (S): H 8.979 8.979 8.500 0.479 RESID 32 (W): N 113.811 113.811 125.536 -11.725 RESID 32 (W): HA 4.466 4.466 4.340 0.126 RESID 32 (W): CA 54.110 54.110 57.684 -3.574 RESID 32 (W): CB 29.431 29.431 28.139 1.292 RESID 32 (W): H 6.228 6.228 8.913 -2.685 RESID 33 (C): N 123.310 123.310 119.503 3.807 RESID 33 (C): HA 4.913 4.913 4.810 0.103 RESID 33 (C): CA 55.462 55.462 56.088 -0.626 RESID 33 (C): CB 26.864 26.864 30.122 -3.258 RESID 33 (C): H 7.346 7.346 7.790 -0.444 RESID 34 (P): HA 4.292 4.292 4.138 0.154 RESID 34 (P): CA 65.541 65.541 65.600 -0.059 RESID 34 (P): CB 32.213 32.213 31.848 0.366 RESID 35 (D): N 117.958 117.958 116.753 1.205 RESID 35 (D): HA 4.734 4.734 4.438 0.296 RESID 35 (D): CA 57.682 57.682 58.063 -0.382 RESID 35 (D): CB 41.386 41.386 40.654 0.733 RESID 35 (D): H 7.757 7.757 8.725 -0.968 RESID 36 (C): N 117.708 117.708 119.335 -1.627 RESID 36 (C): HA 3.364 3.364 4.196 -0.832 RESID 36 (C): CA 62.714 62.714 61.891 0.823 RESID 36 (C): CB 27.050 27.050 27.264 -0.214 RESID 36 (C): H 7.621 7.621 7.672 -0.051 RESID 37 (V): N 122.173 122.173 118.198 3.975 RESID 37 (V): HA 3.551 3.551 3.559 -0.008 RESID 37 (V): CA 66.465 66.465 66.271 0.194 RESID 37 (V): CB 31.103 31.103 31.207 -0.104 RESID 37 (V): H 7.400 7.400 7.668 -0.268 RESID 38 (Y): N 119.439 119.439 122.527 -3.088 RESID 38 (Y): HA 4.201 4.201 4.097 0.104 RESID 38 (Y): CA 60.196 60.196 61.169 -0.973 RESID 38 (Y): CB 37.129 37.129 38.457 -1.328 RESID 38 (Y): H 7.782 7.782 7.773 0.009 RESID 39 (A): N 123.137 123.137 119.916 3.221 RESID 39 (A): HA 2.836 2.836 3.772 -0.936 RESID 39 (A): CA 55.290 55.290 55.236 0.055 RESID 39 (A): CB 17.075 17.075 18.203 -1.128 RESID 39 (A): H 7.118 7.118 8.735 -1.617 RESID 40 (N): N 113.073 113.073 116.336 -3.263 RESID 40 (N): HA 4.434 4.434 4.547 -0.113 RESID 40 (N): CA 55.253 55.253 56.305 -1.052 RESID 40 (N): CB 36.739 36.739 38.902 -2.163 RESID 40 (N): H 7.954 7.954 8.049 -0.095 RESID 41 (S): N 118.672 118.672 116.790 1.882 RESID 41 (S): HA 4.166 4.166 3.933 0.233 RESID 41 (S): CA 61.119 61.119 61.411 -0.292 RESID 41 (S): CB 62.321 62.321 62.861 -0.541 RESID 41 (S): H 8.097 8.097 7.735 0.362 RESID 42 (I): N 126.562 126.562 122.766 3.796 RESID 42 (I): HA 3.462 3.462 3.649 -0.187 RESID 42 (I): CA 62.316 62.316 63.823 -1.507 RESID 42 (I): CB 33.663 33.663 36.512 -2.849 RESID 42 (I): H 6.995 6.995 7.388 -0.393 N HA C CA CB H RESID 11 (A): 4.512 -0.242 ----- 0.999 -0.603 0.096 RESID 12 (F): -0.710 -0.884 ----- 0.953 -1.766 -0.439 RESID 13 (V): -0.665 -0.316 ----- 0.128 0.693 -0.481 RESID 14 (T): -0.372 -0.145 ----- -0.414 0.212 -0.121 RESID 15 (K): -0.966 0.233 ----- -0.716 0.617 -0.379 RESID 16 (A): 1.624 -0.089 ----- 0.647 -0.909 0.700 RESID 17 (E): -2.584 -0.256 ----- -0.048 -0.216 0.399 RESID 18 (E): -1.147 -0.219 ----- 0.561 -0.133 -0.403 RESID 19 (M): 0.765 -0.137 ----- 0.337 0.999 0.652 RESID 20 (I): -3.545 -0.401 ----- 0.279 -0.745 -0.142 RESID 21 (K): -1.424 0.060 ----- -1.784 0.086 -0.327 RESID 22 (S): 0.502 -0.322 ----- -0.864 -0.707 -0.229 RESID 23 (H): -2.100 0.041 ----- -1.681 -0.990 -0.943 RESID 24 (P): ----- -0.361 ----- 0.715 -0.491 ----- RESID 25 (Y): -6.554 0.241 ----- -1.523 1.595 -0.144 RESID 26 (F): 4.987 -0.480 ----- 0.893 -0.036 0.944 RESID 27 (Q): 3.038 0.511 ----- -1.321 3.711 0.093 RESID 28 (L): 1.641 -1.204 ----- 1.376 -1.171 -0.251 RESID 29 (S): 0.640 -0.013 ----- -1.145 1.911 0.435 RESID 30 (A): -1.524 0.154 ----- -0.487 1.796 -1.124 RESID 31 (S): 5.374 -0.811 ----- 2.583 -1.051 0.479 RESID 32 (W): -11.725 0.126 ----- -3.574 1.292 -2.685 RESID 33 (C): 3.807 0.103 ----- -0.626 -3.258 -0.444 RESID 34 (P): ----- 0.154 ----- -0.059 0.366 ----- RESID 35 (D): 1.205 0.296 ----- -0.382 0.733 -0.968 RESID 36 (C): -1.627 -0.832 ----- 0.823 -0.214 -0.051 RESID 37 (V): 3.975 -0.008 ----- 0.194 -0.104 -0.268 RESID 38 (Y): -3.088 0.104 ----- -0.973 -1.328 0.009 RESID 39 (A): 3.221 -0.936 ----- 0.055 -1.128 -1.617 RESID 40 (N): -3.263 -0.113 ----- -1.052 -2.163 -0.095 RESID 41 (S): 1.882 0.233 ----- -0.292 -0.541 0.362 RESID 42 (I): 3.796 -0.187 ----- -1.507 -2.849 -0.393 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 31 Average Difference: -0.094 +/- 3.628 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 33 Average Difference: 0.171 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 33 Average Difference: 0.219 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 33 Average Difference: 0.193 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 31 Average Difference: 0.232 +/- 0.713 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 117.940 -1.804 RESID 10 (S): HA 4.238 4.238 4.246 -0.008 RESID 10 (S): CA 59.536 59.536 61.389 -1.853 RESID 10 (S): CB 62.858 62.858 62.888 -0.030 RESID 10 (S): H 8.600 8.600 8.748 -0.148 RESID 11 (A): N 125.978 125.978 123.570 2.408 RESID 11 (A): HA 4.124 4.124 4.189 -0.065 RESID 11 (A): CA 54.294 54.294 54.565 -0.271 RESID 11 (A): CB 18.453 18.453 18.422 0.031 RESID 11 (A): H 8.301 8.301 8.315 -0.014 RESID 12 (F): N 116.204 116.204 115.938 0.266 RESID 12 (F): HA 3.643 3.643 4.348 -0.705 RESID 12 (F): CA 60.691 60.691 59.520 1.171 RESID 12 (F): CB 38.510 38.510 41.136 -2.626 RESID 12 (F): H 7.521 7.521 7.651 -0.130 RESID 13 (V): N 119.293 119.293 119.749 -0.456 RESID 13 (V): HA 3.361 3.361 3.733 -0.372 RESID 13 (V): CA 67.107 67.107 66.236 0.871 RESID 13 (V): CB 31.468 31.468 30.787 0.681 RESID 13 (V): H 7.693 7.693 9.018 -1.325 RESID 14 (T): N 114.423 114.423 117.124 -2.701 RESID 14 (T): HA 3.949 3.949 3.974 -0.025 RESID 14 (T): CA 66.076 66.076 66.823 -0.747 RESID 14 (T): CB 68.449 68.449 68.324 0.125 RESID 14 (T): H 7.902 7.902 7.998 -0.096 RESID 15 (K): N 120.738 120.738 121.286 -0.548 RESID 15 (K): HA 4.166 4.166 4.045 0.121 RESID 15 (K): CA 58.584 58.584 59.081 -0.497 RESID 15 (K): CB 32.325 32.325 31.982 0.343 RESID 15 (K): H 7.738 7.738 7.626 0.112 RESID 16 (A): N 123.499 123.499 122.150 1.349 RESID 16 (A): HA 3.867 3.867 4.074 -0.207 RESID 16 (A): CA 55.804 55.804 55.240 0.564 RESID 16 (A): CB 17.349 17.349 18.068 -0.719 RESID 16 (A): H 8.597 8.597 7.471 1.126 RESID 17 (E): N 115.381 115.381 118.149 -2.768 RESID 17 (E): HA 3.656 3.656 3.974 -0.318 RESID 17 (E): CA 59.350 59.350 59.682 -0.332 RESID 17 (E): CB 29.212 29.212 29.516 -0.304 RESID 17 (E): H 8.033 8.033 7.824 0.209 RESID 18 (E): N 118.231 118.231 118.928 -0.697 RESID 18 (E): HA 3.857 3.857 4.072 -0.215 RESID 18 (E): CA 59.105 59.105 58.890 0.215 RESID 18 (E): CB 29.236 29.236 29.526 -0.290 RESID 18 (E): H 7.884 7.884 7.662 0.222 RESID 19 (M): N 119.064 119.064 118.674 0.390 RESID 19 (M): HA 3.893 3.893 4.146 -0.253 RESID 19 (M): CA 60.090 60.090 59.145 0.945 RESID 19 (M): CB 33.764 33.764 32.832 0.932 RESID 19 (M): H 8.384 8.384 7.657 0.727 RESID 20 (I): N 111.356 111.356 114.993 -3.637 RESID 20 (I): HA 3.822 3.822 4.011 -0.189 RESID 20 (I): CA 63.650 63.650 63.393 0.257 RESID 20 (I): CB 36.558 36.558 37.172 -0.614 RESID 20 (I): H 7.472 7.472 7.769 -0.297 RESID 21 (K): N 119.838 119.838 120.996 -1.158 RESID 21 (K): HA 4.051 4.051 3.958 0.093 RESID 21 (K): CA 57.686 57.686 59.378 -1.692 RESID 21 (K): CB 32.295 32.295 32.136 0.159 RESID 21 (K): H 7.356 7.356 7.582 -0.226 RESID 22 (S): N 111.769 111.769 111.445 0.324 RESID 22 (S): HA 4.142 4.142 4.393 -0.251 RESID 22 (S): CA 59.093 59.093 59.767 -0.674 RESID 22 (S): CB 63.622 63.622 64.104 -0.482 RESID 22 (S): H 7.420 7.420 7.646 -0.226 RESID 23 (H): N 117.400 117.400 118.672 -1.272 RESID 23 (H): HA 5.082 5.082 4.925 0.157 RESID 23 (H): CA 51.899 51.899 53.509 -1.610 RESID 23 (H): CB 29.480 29.480 29.226 0.254 RESID 23 (H): H 6.849 6.849 7.677 -0.828 RESID 24 (P): HA 4.071 4.071 4.379 -0.308 RESID 24 (P): CA 64.797 64.797 63.931 0.866 RESID 24 (P): CB 31.703 31.703 32.155 -0.452 RESID 25 (Y): N 113.093 113.093 119.569 -6.476 RESID 25 (Y): HA 4.998 4.998 4.830 0.168 RESID 25 (Y): CA 55.989 55.989 57.173 -1.184 RESID 25 (Y): CB 38.525 38.525 36.959 1.566 RESID 25 (Y): H 7.830 7.830 8.026 -0.196 RESID 26 (F): N 127.175 127.175 122.649 4.526 RESID 26 (F): HA 5.315 5.315 5.573 -0.258 RESID 26 (F): CA 56.685 56.685 55.403 1.282 RESID 26 (F): CB 42.995 42.995 42.420 0.575 RESID 26 (F): H 9.123 9.123 8.302 0.821 RESID 27 (Q): N 128.714 128.714 123.319 5.395 RESID 27 (Q): HA 5.340 5.340 4.709 0.631 RESID 27 (Q): CA 53.369 53.369 54.564 -1.195 RESID 27 (Q): CB 34.871 34.871 31.699 3.172 RESID 27 (Q): H 8.452 8.452 8.960 -0.508 RESID 28 (L): N 130.057 130.057 128.584 1.473 RESID 28 (L): HA 4.428 4.428 5.190 -0.762 RESID 28 (L): CA 54.917 54.917 53.690 1.228 RESID 28 (L): CB 42.777 42.777 42.473 0.304 RESID 28 (L): H 8.725 8.725 8.567 0.158 RESID 29 (S): N 122.598 122.598 119.158 3.440 RESID 29 (S): HA 4.807 4.807 4.713 0.094 RESID 29 (S): CA 56.103 56.103 56.258 -0.155 RESID 29 (S): CB 68.677 68.677 66.220 2.457 RESID 29 (S): H 8.540 8.540 8.023 0.517 RESID 30 (A): N 121.919 121.919 123.374 -1.455 RESID 30 (A): HA 4.511 4.511 4.025 0.486 RESID 30 (A): CA 51.223 51.223 50.482 0.741 RESID 30 (A): CB 21.448 21.448 19.292 2.156 RESID 30 (A): H 7.215 7.215 8.175 -0.960 RESID 31 (S): N 121.144 121.144 114.015 7.129 RESID 31 (S): HA 3.721 3.721 4.511 -0.790 RESID 31 (S): CA 60.666 60.666 58.329 2.337 RESID 31 (S): CB 61.979 61.979 63.197 -1.218 RESID 31 (S): H 8.979 8.979 7.592 1.387 RESID 32 (W): N 113.811 113.811 118.706 -4.895 RESID 32 (W): HA 4.466 4.466 4.793 -0.327 RESID 32 (W): CA 54.110 54.110 57.103 -2.993 RESID 32 (W): CB 29.431 29.431 29.221 0.210 RESID 32 (W): H 6.228 6.228 7.282 -1.054 RESID 33 (C): N 123.310 123.310 122.580 0.730 RESID 33 (C): HA 4.913 4.913 4.671 0.242 RESID 33 (C): CA 55.462 55.462 57.037 -1.575 RESID 33 (C): CB 26.864 26.864 28.719 -1.855 RESID 33 (C): H 7.346 7.346 7.268 0.078 RESID 34 (P): HA 4.292 4.292 4.294 -0.002 RESID 34 (P): CA 65.541 65.541 64.779 0.762 RESID 34 (P): CB 32.213 32.213 31.838 0.375 RESID 35 (D): N 117.958 117.958 119.906 -1.948 RESID 35 (D): HA 4.734 4.734 4.370 0.364 RESID 35 (D): CA 57.682 57.682 58.150 -0.468 RESID 35 (D): CB 41.386 41.386 40.530 0.856 RESID 35 (D): H 7.757 7.757 8.880 -1.123 RESID 36 (C): N 117.708 117.708 116.375 1.333 RESID 36 (C): HA 3.364 3.364 4.051 -0.687 RESID 36 (C): CA 62.714 62.714 62.636 0.078 RESID 36 (C): CB 27.050 27.050 26.834 0.216 RESID 36 (C): H 7.621 7.621 7.611 0.010 RESID 37 (V): N 122.173 122.173 121.315 0.858 RESID 37 (V): HA 3.551 3.551 3.704 -0.153 RESID 37 (V): CA 66.465 66.465 65.751 0.714 RESID 37 (V): CB 31.103 31.103 31.071 0.032 RESID 37 (V): H 7.400 7.400 7.252 0.148 RESID 38 (Y): N 119.439 119.439 121.779 -2.340 RESID 38 (Y): HA 4.201 4.201 3.972 0.229 RESID 38 (Y): CA 60.196 60.196 62.365 -2.169 RESID 38 (Y): CB 37.129 37.129 38.313 -1.184 RESID 38 (Y): H 7.782 7.782 8.263 -0.481 RESID 39 (A): N 123.137 123.137 120.106 3.031 RESID 39 (A): HA 2.836 2.836 3.777 -0.941 RESID 39 (A): CA 55.290 55.290 55.030 0.260 RESID 39 (A): CB 17.075 17.075 18.003 -0.928 RESID 39 (A): H 7.118 7.118 8.394 -1.276 RESID 40 (N): N 113.073 113.073 116.217 -3.144 RESID 40 (N): HA 4.434 4.434 4.505 -0.071 RESID 40 (N): CA 55.253 55.253 55.651 -0.398 RESID 40 (N): CB 36.739 36.739 38.138 -1.399 RESID 40 (N): H 7.954 7.954 7.795 0.159 RESID 41 (S): N 118.672 118.672 117.254 1.418 RESID 41 (S): HA 4.166 4.166 4.191 -0.025 RESID 41 (S): CA 61.119 61.119 61.762 -0.643 RESID 41 (S): CB 62.321 62.321 62.855 -0.534 RESID 41 (S): H 8.097 8.097 8.010 0.087 RESID 42 (I): N 126.562 126.562 120.493 6.069 RESID 42 (I): HA 3.462 3.462 3.839 -0.377 RESID 42 (I): CA 62.316 62.316 63.809 -1.493 RESID 42 (I): CB 33.663 33.663 36.906 -3.243 RESID 42 (I): H 6.995 6.995 7.502 -0.507 N HA C CA CB H RESID 11 (A): 2.408 -0.065 ----- -0.271 0.031 -0.014 RESID 12 (F): 0.266 -0.705 ----- 1.171 -2.626 -0.130 RESID 13 (V): -0.456 -0.372 ----- 0.871 0.681 -1.325 RESID 14 (T): -2.701 -0.025 ----- -0.747 0.125 -0.096 RESID 15 (K): -0.548 0.121 ----- -0.497 0.343 0.112 RESID 16 (A): 1.349 -0.207 ----- 0.564 -0.719 1.126 RESID 17 (E): -2.768 -0.318 ----- -0.332 -0.304 0.209 RESID 18 (E): -0.697 -0.215 ----- 0.215 -0.290 0.222 RESID 19 (M): 0.390 -0.253 ----- 0.945 0.932 0.727 RESID 20 (I): -3.637 -0.189 ----- 0.257 -0.614 -0.297 RESID 21 (K): -1.158 0.093 ----- -1.692 0.159 -0.226 RESID 22 (S): 0.324 -0.251 ----- -0.674 -0.482 -0.226 RESID 23 (H): -1.272 0.157 ----- -1.610 0.254 -0.828 RESID 24 (P): ----- -0.308 ----- 0.866 -0.452 ----- RESID 25 (Y): -6.476 0.168 ----- -1.184 1.566 -0.196 RESID 26 (F): 4.526 -0.258 ----- 1.282 0.575 0.821 RESID 27 (Q): 5.395 0.631 ----- -1.195 3.172 -0.508 RESID 28 (L): 1.473 -0.762 ----- 1.228 0.304 0.158 RESID 29 (S): 3.440 0.094 ----- -0.155 2.457 0.517 RESID 30 (A): -1.455 0.486 ----- 0.741 2.156 -0.960 RESID 31 (S): 7.129 -0.790 ----- 2.337 -1.218 1.387 RESID 32 (W): -4.895 -0.327 ----- -2.993 0.210 -1.054 RESID 33 (C): 0.730 0.242 ----- -1.575 -1.855 0.078 RESID 34 (P): ----- -0.002 ----- 0.762 0.375 ----- RESID 35 (D): -1.948 0.364 ----- -0.468 0.856 -1.123 RESID 36 (C): 1.333 -0.687 ----- 0.078 0.216 0.010 RESID 37 (V): 0.858 -0.153 ----- 0.714 0.032 0.148 RESID 38 (Y): -2.340 0.229 ----- -2.169 -1.184 -0.481 RESID 39 (A): 3.031 -0.941 ----- 0.260 -0.928 -1.276 RESID 40 (N): -3.144 -0.071 ----- -0.398 -1.399 0.159 RESID 41 (S): 1.418 -0.025 ----- -0.643 -0.534 0.087 RESID 42 (I): 6.069 -0.377 ----- -1.493 -3.243 -0.507 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 31 Average Difference: -0.156 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 33 Average Difference: 0.143 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 33 Average Difference: 0.232 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 33 Average Difference: 0.043 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 31 Average Difference: 0.117 +/- 0.654 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 118.078 -1.942 RESID 10 (S): HA 4.238 4.238 4.233 0.005 RESID 10 (S): CA 59.536 59.536 60.115 -0.579 RESID 10 (S): CB 62.858 62.858 62.664 0.194 RESID 10 (S): H 8.600 8.600 8.472 0.128 RESID 11 (A): N 125.978 125.978 124.021 1.957 RESID 11 (A): HA 4.124 4.124 4.073 0.051 RESID 11 (A): CA 54.294 54.294 54.447 -0.153 RESID 11 (A): CB 18.453 18.453 18.205 0.248 RESID 11 (A): H 8.301 8.301 8.343 -0.042 RESID 12 (F): N 116.204 116.204 115.924 0.280 RESID 12 (F): HA 3.643 3.643 4.427 -0.784 RESID 12 (F): CA 60.691 60.691 60.816 -0.125 RESID 12 (F): CB 38.510 38.510 40.279 -1.769 RESID 12 (F): H 7.521 7.521 7.577 -0.057 RESID 13 (V): N 119.293 119.293 121.061 -1.768 RESID 13 (V): HA 3.361 3.361 3.559 -0.198 RESID 13 (V): CA 67.107 67.107 66.143 0.964 RESID 13 (V): CB 31.468 31.468 30.634 0.835 RESID 13 (V): H 7.693 7.693 7.662 0.031 RESID 14 (T): N 114.423 114.423 114.914 -0.491 RESID 14 (T): HA 3.949 3.949 3.882 0.067 RESID 14 (T): CA 66.076 66.076 66.776 -0.700 RESID 14 (T): CB 68.449 68.449 68.501 -0.052 RESID 14 (T): H 7.902 7.902 8.292 -0.390 RESID 15 (K): N 120.738 120.738 120.746 -0.008 RESID 15 (K): HA 4.166 4.166 4.052 0.114 RESID 15 (K): CA 58.584 58.584 58.569 0.015 RESID 15 (K): CB 32.325 32.325 31.548 0.777 RESID 15 (K): H 7.738 7.738 7.748 -0.010 RESID 16 (A): N 123.499 123.499 122.141 1.358 RESID 16 (A): HA 3.867 3.867 4.031 -0.164 RESID 16 (A): CA 55.804 55.804 55.320 0.484 RESID 16 (A): CB 17.349 17.349 18.134 -0.785 RESID 16 (A): H 8.597 8.597 7.873 0.724 RESID 17 (E): N 115.381 115.381 117.937 -2.556 RESID 17 (E): HA 3.656 3.656 3.898 -0.242 RESID 17 (E): CA 59.350 59.350 59.182 0.168 RESID 17 (E): CB 29.212 29.212 29.140 0.073 RESID 17 (E): H 8.033 8.033 7.882 0.151 RESID 18 (E): N 118.231 118.231 119.490 -1.259 RESID 18 (E): HA 3.857 3.857 4.034 -0.177 RESID 18 (E): CA 59.105 59.105 58.710 0.395 RESID 18 (E): CB 29.236 29.236 29.429 -0.193 RESID 18 (E): H 7.884 7.884 7.779 0.105 RESID 19 (M): N 119.064 119.064 117.702 1.362 RESID 19 (M): HA 3.893 3.893 4.039 -0.146 RESID 19 (M): CA 60.090 60.090 59.143 0.947 RESID 19 (M): CB 33.764 33.764 32.716 1.048 RESID 19 (M): H 8.384 8.384 7.650 0.734 RESID 20 (I): N 111.356 111.356 114.150 -2.794 RESID 20 (I): HA 3.822 3.822 4.036 -0.214 RESID 20 (I): CA 63.650 63.650 63.200 0.450 RESID 20 (I): CB 36.558 36.558 37.141 -0.583 RESID 20 (I): H 7.472 7.472 7.694 -0.222 RESID 21 (K): N 119.838 119.838 120.581 -0.743 RESID 21 (K): HA 4.051 4.051 3.983 0.068 RESID 21 (K): CA 57.686 57.686 58.922 -1.236 RESID 21 (K): CB 32.295 32.295 32.025 0.270 RESID 21 (K): H 7.356 7.356 7.495 -0.139 RESID 22 (S): N 111.769 111.769 111.461 0.308 RESID 22 (S): HA 4.142 4.142 4.420 -0.278 RESID 22 (S): CA 59.093 59.093 59.447 -0.354 RESID 22 (S): CB 63.622 63.622 63.690 -0.068 RESID 22 (S): H 7.420 7.420 7.576 -0.156 RESID 23 (H): N 117.400 117.400 119.060 -1.660 RESID 23 (H): HA 5.082 5.082 5.189 -0.107 RESID 23 (H): CA 51.899 51.899 52.634 -0.735 RESID 23 (H): CB 29.480 29.480 29.471 0.009 RESID 23 (H): H 6.849 6.849 7.723 -0.874 RESID 24 (P): HA 4.071 4.071 4.461 -0.390 RESID 24 (P): CA 64.797 64.797 64.139 0.658 RESID 24 (P): CB 31.703 31.703 32.165 -0.462 RESID 25 (Y): N 113.093 113.093 119.849 -6.756 RESID 25 (Y): HA 4.998 4.998 4.898 0.100 RESID 25 (Y): CA 55.989 55.989 57.660 -1.671 RESID 25 (Y): CB 38.525 38.525 36.877 1.648 RESID 25 (Y): H 7.830 7.830 8.085 -0.255 RESID 26 (F): N 127.175 127.175 121.561 5.614 RESID 26 (F): HA 5.315 5.315 5.876 -0.561 RESID 26 (F): CA 56.685 56.685 55.715 0.970 RESID 26 (F): CB 42.995 42.995 43.087 -0.092 RESID 26 (F): H 9.123 9.123 8.313 0.810 RESID 27 (Q): N 128.714 128.714 123.005 5.709 RESID 27 (Q): HA 5.340 5.340 5.125 0.215 RESID 27 (Q): CA 53.369 53.369 54.618 -1.249 RESID 27 (Q): CB 34.871 34.871 31.072 3.799 RESID 27 (Q): H 8.452 8.452 8.465 -0.013 RESID 28 (L): N 130.057 130.057 127.929 2.128 RESID 28 (L): HA 4.428 4.428 5.034 -0.606 RESID 28 (L): CA 54.917 54.917 54.917 0.000 RESID 28 (L): CB 42.777 42.777 41.725 1.052 RESID 28 (L): H 8.725 8.725 8.409 0.316 RESID 29 (S): N 122.598 122.598 119.331 3.267 RESID 29 (S): HA 4.807 4.807 4.796 0.011 RESID 29 (S): CA 56.103 56.103 56.955 -0.852 RESID 29 (S): CB 68.677 68.677 66.744 1.933 RESID 29 (S): H 8.540 8.540 8.480 0.060 RESID 30 (A): N 121.919 121.919 122.035 -0.116 RESID 30 (A): HA 4.511 4.511 4.606 -0.095 RESID 30 (A): CA 51.223 51.223 50.676 0.547 RESID 30 (A): CB 21.448 21.448 20.689 0.759 RESID 30 (A): H 7.215 7.215 8.325 -1.110 RESID 31 (S): N 121.144 121.144 116.095 5.049 RESID 31 (S): HA 3.721 3.721 4.551 -0.830 RESID 31 (S): CA 60.666 60.666 58.327 2.339 RESID 31 (S): CB 61.979 61.979 62.599 -0.620 RESID 31 (S): H 8.979 8.979 8.615 0.364 RESID 32 (W): N 113.811 113.811 124.121 -10.310 RESID 32 (W): HA 4.466 4.466 4.334 0.132 RESID 32 (W): CA 54.110 54.110 57.489 -3.380 RESID 32 (W): CB 29.431 29.431 27.004 2.427 RESID 32 (W): H 6.228 6.228 8.439 -2.211 RESID 33 (C): N 123.310 123.310 118.942 4.368 RESID 33 (C): HA 4.913 4.913 4.624 0.289 RESID 33 (C): CA 55.462 55.462 57.395 -1.933 RESID 33 (C): CB 26.864 26.864 29.172 -2.308 RESID 33 (C): H 7.346 7.346 8.098 -0.752 RESID 34 (P): HA 4.292 4.292 4.373 -0.081 RESID 34 (P): CA 65.541 65.541 65.303 0.238 RESID 34 (P): CB 32.213 32.213 31.757 0.456 RESID 35 (D): N 117.958 117.958 116.974 0.984 RESID 35 (D): HA 4.734 4.734 4.571 0.163 RESID 35 (D): CA 57.682 57.682 56.647 1.035 RESID 35 (D): CB 41.386 41.386 40.946 0.440 RESID 35 (D): H 7.757 7.757 8.532 -0.775 RESID 36 (C): N 117.708 117.708 118.204 -0.496 RESID 36 (C): HA 3.364 3.364 4.207 -0.843 RESID 36 (C): CA 62.714 62.714 62.187 0.527 RESID 36 (C): CB 27.050 27.050 27.514 -0.464 RESID 36 (C): H 7.621 7.621 8.412 -0.791 RESID 37 (V): N 122.173 122.173 120.973 1.200 RESID 37 (V): HA 3.551 3.551 3.629 -0.078 RESID 37 (V): CA 66.465 66.465 66.421 0.044 RESID 37 (V): CB 31.103 31.103 32.108 -1.005 RESID 37 (V): H 7.400 7.400 7.867 -0.467 RESID 38 (Y): N 119.439 119.439 120.202 -0.763 RESID 38 (Y): HA 4.201 4.201 4.006 0.195 RESID 38 (Y): CA 60.196 60.196 61.916 -1.720 RESID 38 (Y): CB 37.129 37.129 38.062 -0.933 RESID 38 (Y): H 7.782 7.782 7.348 0.434 RESID 39 (A): N 123.137 123.137 120.239 2.898 RESID 39 (A): HA 2.836 2.836 3.571 -0.735 RESID 39 (A): CA 55.290 55.290 54.772 0.519 RESID 39 (A): CB 17.075 17.075 17.805 -0.730 RESID 39 (A): H 7.118 7.118 7.766 -0.648 RESID 40 (N): N 113.073 113.073 115.846 -2.773 RESID 40 (N): HA 4.434 4.434 4.433 0.001 RESID 40 (N): CA 55.253 55.253 55.113 0.140 RESID 40 (N): CB 36.739 36.739 37.870 -1.131 RESID 40 (N): H 7.954 7.954 7.719 0.235 RESID 41 (S): N 118.672 118.672 117.364 1.308 RESID 41 (S): HA 4.166 4.166 4.115 0.051 RESID 41 (S): CA 61.119 61.119 61.941 -0.822 RESID 41 (S): CB 62.321 62.321 63.103 -0.782 RESID 41 (S): H 8.097 8.097 7.978 0.119 RESID 42 (I): N 126.562 126.562 120.333 6.229 RESID 42 (I): HA 3.462 3.462 3.835 -0.373 RESID 42 (I): CA 62.316 62.316 63.191 -0.875 RESID 42 (I): CB 33.663 33.663 36.807 -3.144 RESID 42 (I): H 6.995 6.995 7.530 -0.535 N HA C CA CB H RESID 11 (A): 1.957 0.051 ----- -0.153 0.248 -0.042 RESID 12 (F): 0.280 -0.784 ----- -0.125 -1.769 -0.057 RESID 13 (V): -1.768 -0.198 ----- 0.964 0.835 0.031 RESID 14 (T): -0.491 0.067 ----- -0.700 -0.052 -0.390 RESID 15 (K): -0.008 0.114 ----- 0.015 0.777 -0.010 RESID 16 (A): 1.358 -0.164 ----- 0.484 -0.785 0.724 RESID 17 (E): -2.556 -0.242 ----- 0.168 0.073 0.151 RESID 18 (E): -1.259 -0.177 ----- 0.395 -0.193 0.105 RESID 19 (M): 1.362 -0.146 ----- 0.947 1.048 0.734 RESID 20 (I): -2.794 -0.214 ----- 0.450 -0.583 -0.222 RESID 21 (K): -0.743 0.068 ----- -1.236 0.270 -0.139 RESID 22 (S): 0.308 -0.278 ----- -0.354 -0.068 -0.156 RESID 23 (H): -1.660 -0.107 ----- -0.735 0.009 -0.874 RESID 24 (P): ----- -0.390 ----- 0.658 -0.462 ----- RESID 25 (Y): -6.756 0.100 ----- -1.671 1.648 -0.255 RESID 26 (F): 5.614 -0.561 ----- 0.970 -0.092 0.810 RESID 27 (Q): 5.709 0.215 ----- -1.249 3.799 -0.013 RESID 28 (L): 2.128 -0.606 ----- 0.000 1.052 0.316 RESID 29 (S): 3.267 0.011 ----- -0.852 1.933 0.060 RESID 30 (A): -0.116 -0.095 ----- 0.547 0.759 -1.110 RESID 31 (S): 5.049 -0.830 ----- 2.339 -0.620 0.364 RESID 32 (W): -10.310 0.132 ----- -3.380 2.427 -2.211 RESID 33 (C): 4.368 0.289 ----- -1.933 -2.308 -0.752 RESID 34 (P): ----- -0.081 ----- 0.238 0.456 ----- RESID 35 (D): 0.984 0.163 ----- 1.035 0.440 -0.775 RESID 36 (C): -0.496 -0.843 ----- 0.527 -0.464 -0.791 RESID 37 (V): 1.200 -0.078 ----- 0.044 -1.005 -0.467 RESID 38 (Y): -0.763 0.195 ----- -1.720 -0.933 0.434 RESID 39 (A): 2.898 -0.735 ----- 0.519 -0.730 -0.648 RESID 40 (N): -2.773 0.001 ----- 0.140 -1.131 0.235 RESID 41 (S): 1.308 0.051 ----- -0.822 -0.782 0.119 RESID 42 (I): 6.229 -0.373 ----- -0.875 -3.144 -0.535 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 31 Average Difference: -0.309 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 33 Average Difference: 0.165 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 33 Average Difference: 0.180 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 33 Average Difference: -0.026 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 31 Average Difference: 0.169 +/- 0.614 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 120.133 -3.997 RESID 10 (S): HA 4.238 4.238 4.225 0.013 RESID 10 (S): CA 59.536 59.536 61.009 -1.473 RESID 10 (S): CB 62.858 62.858 63.104 -0.246 RESID 10 (S): H 8.600 8.600 8.788 -0.188 RESID 11 (A): N 125.978 125.978 123.106 2.872 RESID 11 (A): HA 4.124 4.124 4.085 0.039 RESID 11 (A): CA 54.294 54.294 54.416 -0.122 RESID 11 (A): CB 18.453 18.453 18.314 0.139 RESID 11 (A): H 8.301 8.301 8.278 0.023 RESID 12 (F): N 116.204 116.204 115.712 0.492 RESID 12 (F): HA 3.643 3.643 4.658 -1.015 RESID 12 (F): CA 60.691 60.691 59.476 1.215 RESID 12 (F): CB 38.510 38.510 40.825 -2.315 RESID 12 (F): H 7.521 7.521 7.812 -0.291 RESID 13 (V): N 119.293 119.293 121.125 -1.832 RESID 13 (V): HA 3.361 3.361 3.545 -0.184 RESID 13 (V): CA 67.107 67.107 67.423 -0.316 RESID 13 (V): CB 31.468 31.468 31.480 -0.011 RESID 13 (V): H 7.693 7.693 8.770 -1.077 RESID 14 (T): N 114.423 114.423 116.015 -1.592 RESID 14 (T): HA 3.949 3.949 4.241 -0.292 RESID 14 (T): CA 66.076 66.076 66.091 -0.015 RESID 14 (T): CB 68.449 68.449 68.755 -0.306 RESID 14 (T): H 7.902 7.902 7.829 0.073 RESID 15 (K): N 120.738 120.738 120.603 0.135 RESID 15 (K): HA 4.166 4.166 4.095 0.071 RESID 15 (K): CA 58.584 58.584 58.820 -0.236 RESID 15 (K): CB 32.325 32.325 31.922 0.403 RESID 15 (K): H 7.738 7.738 7.534 0.204 RESID 16 (A): N 123.499 123.499 122.132 1.367 RESID 16 (A): HA 3.867 3.867 4.191 -0.324 RESID 16 (A): CA 55.804 55.804 55.342 0.463 RESID 16 (A): CB 17.349 17.349 18.209 -0.859 RESID 16 (A): H 8.597 8.597 8.117 0.480 RESID 17 (E): N 115.381 115.381 118.402 -3.021 RESID 17 (E): HA 3.656 3.656 3.909 -0.253 RESID 17 (E): CA 59.350 59.350 59.553 -0.203 RESID 17 (E): CB 29.212 29.212 29.396 -0.184 RESID 17 (E): H 8.033 8.033 7.874 0.159 RESID 18 (E): N 118.231 118.231 118.554 -0.323 RESID 18 (E): HA 3.857 3.857 4.048 -0.191 RESID 18 (E): CA 59.105 59.105 58.766 0.339 RESID 18 (E): CB 29.236 29.236 29.505 -0.269 RESID 18 (E): H 7.884 7.884 7.533 0.351 RESID 19 (M): N 119.064 119.064 119.006 0.058 RESID 19 (M): HA 3.893 3.893 4.198 -0.305 RESID 19 (M): CA 60.090 60.090 57.917 2.173 RESID 19 (M): CB 33.764 33.764 32.833 0.931 RESID 19 (M): H 8.384 8.384 7.542 0.842 RESID 20 (I): N 111.356 111.356 114.118 -2.762 RESID 20 (I): HA 3.822 3.822 3.882 -0.060 RESID 20 (I): CA 63.650 63.650 63.066 0.584 RESID 20 (I): CB 36.558 36.558 37.269 -0.711 RESID 20 (I): H 7.472 7.472 7.864 -0.392 RESID 21 (K): N 119.838 119.838 119.813 0.025 RESID 21 (K): HA 4.051 4.051 3.977 0.074 RESID 21 (K): CA 57.686 57.686 59.050 -1.363 RESID 21 (K): CB 32.295 32.295 32.251 0.044 RESID 21 (K): H 7.356 7.356 7.547 -0.191 RESID 22 (S): N 111.769 111.769 111.290 0.479 RESID 22 (S): HA 4.142 4.142 4.346 -0.204 RESID 22 (S): CA 59.093 59.093 59.360 -0.267 RESID 22 (S): CB 63.622 63.622 63.697 -0.075 RESID 22 (S): H 7.420 7.420 7.559 -0.139 RESID 23 (H): N 117.400 117.400 118.785 -1.385 RESID 23 (H): HA 5.082 5.082 4.702 0.380 RESID 23 (H): CA 51.899 51.899 52.325 -0.427 RESID 23 (H): CB 29.480 29.480 28.828 0.652 RESID 23 (H): H 6.849 6.849 7.613 -0.764 RESID 24 (P): HA 4.071 4.071 4.366 -0.295 RESID 24 (P): CA 64.797 64.797 64.141 0.656 RESID 24 (P): CB 31.703 31.703 31.937 -0.234 RESID 25 (Y): N 113.093 113.093 119.453 -6.360 RESID 25 (Y): HA 4.998 4.998 4.857 0.141 RESID 25 (Y): CA 55.989 55.989 56.691 -0.702 RESID 25 (Y): CB 38.525 38.525 36.628 1.897 RESID 25 (Y): H 7.830 7.830 8.130 -0.300 RESID 26 (F): N 127.175 127.175 121.073 6.102 RESID 26 (F): HA 5.315 5.315 5.737 -0.422 RESID 26 (F): CA 56.685 56.685 55.303 1.382 RESID 26 (F): CB 42.995 42.995 42.960 0.035 RESID 26 (F): H 9.123 9.123 8.245 0.878 RESID 27 (Q): N 128.714 128.714 122.172 6.542 RESID 27 (Q): HA 5.340 5.340 5.198 0.142 RESID 27 (Q): CA 53.369 53.369 55.056 -1.687 RESID 27 (Q): CB 34.871 34.871 32.009 2.862 RESID 27 (Q): H 8.452 8.452 8.469 -0.017 RESID 28 (L): N 130.057 130.057 128.492 1.565 RESID 28 (L): HA 4.428 4.428 4.798 -0.370 RESID 28 (L): CA 54.917 54.917 55.532 -0.615 RESID 28 (L): CB 42.777 42.777 41.828 0.949 RESID 28 (L): H 8.725 8.725 8.586 0.139 RESID 29 (S): N 122.598 122.598 117.938 4.660 RESID 29 (S): HA 4.807 4.807 4.860 -0.053 RESID 29 (S): CA 56.103 56.103 56.927 -0.824 RESID 29 (S): CB 68.677 68.677 66.606 2.071 RESID 29 (S): H 8.540 8.540 8.878 -0.338 RESID 30 (A): N 121.919 121.919 121.385 0.534 RESID 30 (A): HA 4.511 4.511 4.728 -0.217 RESID 30 (A): CA 51.223 51.223 51.682 -0.459 RESID 30 (A): CB 21.448 21.448 21.114 0.334 RESID 30 (A): H 7.215 7.215 8.350 -1.135 RESID 31 (S): N 121.144 121.144 114.921 6.223 RESID 31 (S): HA 3.721 3.721 4.705 -0.984 RESID 31 (S): CA 60.666 60.666 58.416 2.250 RESID 31 (S): CB 61.979 61.979 63.449 -1.470 RESID 31 (S): H 8.979 8.979 8.619 0.360 RESID 32 (W): N 113.811 113.811 120.072 -6.261 RESID 32 (W): HA 4.466 4.466 4.788 -0.322 RESID 32 (W): CA 54.110 54.110 57.694 -3.583 RESID 32 (W): CB 29.431 29.431 30.184 -0.753 RESID 32 (W): H 6.228 6.228 7.952 -1.724 RESID 33 (C): N 123.310 123.310 120.882 2.428 RESID 33 (C): HA 4.913 4.913 4.559 0.354 RESID 33 (C): CA 55.462 55.462 57.856 -2.394 RESID 33 (C): CB 26.864 26.864 29.519 -2.655 RESID 33 (C): H 7.346 7.346 8.410 -1.064 RESID 34 (P): HA 4.292 4.292 4.353 -0.061 RESID 34 (P): CA 65.541 65.541 65.190 0.351 RESID 34 (P): CB 32.213 32.213 32.005 0.208 RESID 35 (D): N 117.958 117.958 118.975 -1.017 RESID 35 (D): HA 4.734 4.734 4.539 0.195 RESID 35 (D): CA 57.682 57.682 57.574 0.108 RESID 35 (D): CB 41.386 41.386 40.278 1.108 RESID 35 (D): H 7.757 7.757 9.007 -1.250 RESID 36 (C): N 117.708 117.708 118.159 -0.451 RESID 36 (C): HA 3.364 3.364 4.236 -0.872 RESID 36 (C): CA 62.714 62.714 62.703 0.011 RESID 36 (C): CB 27.050 27.050 27.357 -0.307 RESID 36 (C): H 7.621 7.621 8.261 -0.640 RESID 37 (V): N 122.173 122.173 119.697 2.476 RESID 37 (V): HA 3.551 3.551 3.709 -0.158 RESID 37 (V): CA 66.465 66.465 66.967 -0.502 RESID 37 (V): CB 31.103 31.103 31.261 -0.158 RESID 37 (V): H 7.400 7.400 7.496 -0.096 RESID 38 (Y): N 119.439 119.439 121.415 -1.976 RESID 38 (Y): HA 4.201 4.201 4.270 -0.069 RESID 38 (Y): CA 60.196 60.196 61.214 -1.018 RESID 38 (Y): CB 37.129 37.129 38.481 -1.352 RESID 38 (Y): H 7.782 7.782 7.524 0.258 RESID 39 (A): N 123.137 123.137 121.824 1.313 RESID 39 (A): HA 2.836 2.836 4.030 -1.194 RESID 39 (A): CA 55.290 55.290 55.343 -0.053 RESID 39 (A): CB 17.075 17.075 18.382 -1.307 RESID 39 (A): H 7.118 7.118 8.217 -1.099 RESID 40 (N): N 113.073 113.073 116.189 -3.116 RESID 40 (N): HA 4.434 4.434 4.576 -0.142 RESID 40 (N): CA 55.253 55.253 55.053 0.199 RESID 40 (N): CB 36.739 36.739 38.400 -1.661 RESID 40 (N): H 7.954 7.954 8.215 -0.261 RESID 41 (S): N 118.672 118.672 117.408 1.264 RESID 41 (S): HA 4.166 4.166 4.210 -0.044 RESID 41 (S): CA 61.119 61.119 61.697 -0.578 RESID 41 (S): CB 62.321 62.321 62.958 -0.637 RESID 41 (S): H 8.097 8.097 7.922 0.175 RESID 42 (I): N 126.562 126.562 121.929 4.633 RESID 42 (I): HA 3.462 3.462 3.752 -0.290 RESID 42 (I): CA 62.316 62.316 63.409 -1.093 RESID 42 (I): CB 33.663 33.663 36.730 -3.067 RESID 42 (I): H 6.995 6.995 7.305 -0.310 N HA C CA CB H RESID 11 (A): 2.872 0.039 ----- -0.122 0.139 0.023 RESID 12 (F): 0.492 -1.015 ----- 1.215 -2.315 -0.291 RESID 13 (V): -1.832 -0.184 ----- -0.316 -0.011 -1.077 RESID 14 (T): -1.592 -0.292 ----- -0.015 -0.306 0.073 RESID 15 (K): 0.135 0.071 ----- -0.236 0.403 0.204 RESID 16 (A): 1.367 -0.324 ----- 0.463 -0.859 0.480 RESID 17 (E): -3.021 -0.253 ----- -0.203 -0.184 0.159 RESID 18 (E): -0.323 -0.191 ----- 0.339 -0.269 0.351 RESID 19 (M): 0.058 -0.305 ----- 2.173 0.931 0.842 RESID 20 (I): -2.762 -0.060 ----- 0.584 -0.711 -0.392 RESID 21 (K): 0.025 0.074 ----- -1.363 0.044 -0.191 RESID 22 (S): 0.479 -0.204 ----- -0.267 -0.075 -0.139 RESID 23 (H): -1.385 0.380 ----- -0.427 0.652 -0.764 RESID 24 (P): ----- -0.295 ----- 0.656 -0.234 ----- RESID 25 (Y): -6.360 0.141 ----- -0.702 1.897 -0.300 RESID 26 (F): 6.102 -0.422 ----- 1.382 0.035 0.878 RESID 27 (Q): 6.542 0.142 ----- -1.687 2.862 -0.017 RESID 28 (L): 1.565 -0.370 ----- -0.615 0.949 0.139 RESID 29 (S): 4.660 -0.053 ----- -0.824 2.071 -0.338 RESID 30 (A): 0.534 -0.217 ----- -0.459 0.334 -1.135 RESID 31 (S): 6.223 -0.984 ----- 2.250 -1.470 0.360 RESID 32 (W): -6.261 -0.322 ----- -3.583 -0.753 -1.724 RESID 33 (C): 2.428 0.354 ----- -2.394 -2.655 -1.064 RESID 34 (P): ----- -0.061 ----- 0.351 0.208 ----- RESID 35 (D): -1.017 0.195 ----- 0.108 1.108 -1.250 RESID 36 (C): -0.451 -0.872 ----- 0.011 -0.307 -0.640 RESID 37 (V): 2.476 -0.158 ----- -0.502 -0.158 -0.096 RESID 38 (Y): -1.976 -0.069 ----- -1.018 -1.352 0.258 RESID 39 (A): 1.313 -1.194 ----- -0.053 -1.307 -1.099 RESID 40 (N): -3.116 -0.142 ----- 0.199 -1.661 -0.261 RESID 41 (S): 1.264 -0.044 ----- -0.578 -0.637 0.175 RESID 42 (I): 4.633 -0.290 ----- -1.093 -3.067 -0.310 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 31 Average Difference: -0.293 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 33 Average Difference: 0.210 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 33 Average Difference: 0.248 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 33 Average Difference: 0.210 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 31 Average Difference: 0.237 +/- 0.618 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (S): N 116.136 116.136 114.502 1.634 RESID 10 (S): HA 4.238 4.238 4.255 -0.017 RESID 10 (S): CA 59.536 59.536 58.340 1.196 RESID 10 (S): CB 62.858 62.858 63.230 -0.372 RESID 10 (S): H 8.600 8.600 8.453 0.147 RESID 11 (A): N 125.978 125.978 122.500 3.478 RESID 11 (A): HA 4.124 4.124 4.283 -0.159 RESID 11 (A): CA 54.294 54.294 53.806 0.488 RESID 11 (A): CB 18.453 18.453 18.901 -0.448 RESID 11 (A): H 8.301 8.301 8.098 0.203 RESID 12 (F): N 116.204 116.204 119.123 -2.919 RESID 12 (F): HA 3.643 3.643 4.608 -0.965 RESID 12 (F): CA 60.691 60.691 58.541 2.150 RESID 12 (F): CB 38.510 38.510 39.361 -0.851 RESID 12 (F): H 7.521 7.521 7.958 -0.437 RESID 13 (V): N 119.293 119.293 118.392 0.901 RESID 13 (V): HA 3.361 3.361 3.402 -0.041 RESID 13 (V): CA 67.107 67.107 66.360 0.747 RESID 13 (V): CB 31.468 31.468 31.549 -0.081 RESID 13 (V): H 7.693 7.693 8.073 -0.380 RESID 14 (T): N 114.423 114.423 113.492 0.931 RESID 14 (T): HA 3.949 3.949 3.897 0.052 RESID 14 (T): CA 66.076 66.076 65.815 0.261 RESID 14 (T): CB 68.449 68.449 68.679 -0.230 RESID 14 (T): H 7.902 7.902 7.539 0.363 RESID 15 (K): N 120.738 120.738 120.294 0.444 RESID 15 (K): HA 4.166 4.166 3.897 0.269 RESID 15 (K): CA 58.584 58.584 58.794 -0.210 RESID 15 (K): CB 32.325 32.325 31.419 0.906 RESID 15 (K): H 7.738 7.738 7.867 -0.129 RESID 16 (A): N 123.499 123.499 121.506 1.993 RESID 16 (A): HA 3.867 3.867 3.766 0.101 RESID 16 (A): CA 55.804 55.804 54.792 1.012 RESID 16 (A): CB 17.349 17.349 17.631 -0.282 RESID 16 (A): H 8.597 8.597 7.340 1.257 RESID 17 (E): N 115.381 115.381 118.331 -2.950 RESID 17 (E): HA 3.656 3.656 3.848 -0.192 RESID 17 (E): CA 59.350 59.350 59.537 -0.187 RESID 17 (E): CB 29.212 29.212 29.445 -0.233 RESID 17 (E): H 8.033 8.033 7.453 0.580 RESID 18 (E): N 118.231 118.231 118.732 -0.501 RESID 18 (E): HA 3.857 3.857 4.015 -0.158 RESID 18 (E): CA 59.105 59.105 58.647 0.458 RESID 18 (E): CB 29.236 29.236 29.230 0.006 RESID 18 (E): H 7.884 7.884 7.677 0.207 RESID 19 (M): N 119.064 119.064 117.599 1.465 RESID 19 (M): HA 3.893 3.893 4.083 -0.190 RESID 19 (M): CA 60.090 60.090 57.234 2.856 RESID 19 (M): CB 33.764 33.764 32.234 1.530 RESID 19 (M): H 8.384 8.384 7.307 1.077 RESID 20 (I): N 111.356 111.356 114.374 -3.018 RESID 20 (I): HA 3.822 3.822 3.986 -0.164 RESID 20 (I): CA 63.650 63.650 63.158 0.492 RESID 20 (I): CB 36.558 36.558 37.022 -0.464 RESID 20 (I): H 7.472 7.472 7.652 -0.180 RESID 21 (K): N 119.838 119.838 120.657 -0.819 RESID 21 (K): HA 4.051 4.051 3.889 0.162 RESID 21 (K): CA 57.686 57.686 59.643 -1.957 RESID 21 (K): CB 32.295 32.295 32.075 0.220 RESID 21 (K): H 7.356 7.356 7.388 -0.032 RESID 22 (S): N 111.769 111.769 111.748 0.021 RESID 22 (S): HA 4.142 4.142 4.348 -0.206 RESID 22 (S): CA 59.093 59.093 59.149 -0.056 RESID 22 (S): CB 63.622 63.622 63.774 -0.152 RESID 22 (S): H 7.420 7.420 7.598 -0.178 RESID 23 (H): N 117.400 117.400 119.184 -1.784 RESID 23 (H): HA 5.082 5.082 5.062 0.020 RESID 23 (H): CA 51.899 51.899 53.209 -1.310 RESID 23 (H): CB 29.480 29.480 29.906 -0.426 RESID 23 (H): H 6.849 6.849 7.758 -0.909 RESID 24 (P): HA 4.071 4.071 4.451 -0.380 RESID 24 (P): CA 64.797 64.797 64.140 0.657 RESID 24 (P): CB 31.703 31.703 32.161 -0.458 RESID 25 (Y): N 113.093 113.093 120.049 -6.956 RESID 25 (Y): HA 4.998 4.998 4.809 0.189 RESID 25 (Y): CA 55.989 55.989 57.914 -1.925 RESID 25 (Y): CB 38.525 38.525 36.836 1.689 RESID 25 (Y): H 7.830 7.830 8.117 -0.286 RESID 26 (F): N 127.175 127.175 121.822 5.353 RESID 26 (F): HA 5.315 5.315 5.826 -0.511 RESID 26 (F): CA 56.685 56.685 55.213 1.472 RESID 26 (F): CB 42.995 42.995 42.826 0.169 RESID 26 (F): H 9.123 9.123 8.314 0.809 RESID 27 (Q): N 128.714 128.714 123.271 5.443 RESID 27 (Q): HA 5.340 5.340 4.816 0.524 RESID 27 (Q): CA 53.369 53.369 54.614 -1.246 RESID 27 (Q): CB 34.871 34.871 30.303 4.568 RESID 27 (Q): H 8.452 8.452 8.496 -0.044 RESID 28 (L): N 130.057 130.057 128.814 1.243 RESID 28 (L): HA 4.428 4.428 4.758 -0.330 RESID 28 (L): CA 54.917 54.917 55.618 -0.701 RESID 28 (L): CB 42.777 42.777 42.031 0.746 RESID 28 (L): H 8.725 8.725 8.487 0.238 RESID 29 (S): N 122.598 122.598 117.569 5.029 RESID 29 (S): HA 4.807 4.807 4.919 -0.112 RESID 29 (S): CA 56.103 56.103 57.219 -1.117 RESID 29 (S): CB 68.677 68.677 66.097 2.579 RESID 29 (S): H 8.540 8.540 8.112 0.428 RESID 30 (A): N 121.919 121.919 122.561 -0.642 RESID 30 (A): HA 4.511 4.511 5.037 -0.526 RESID 30 (A): CA 51.223 51.223 51.461 -0.237 RESID 30 (A): CB 21.448 21.448 22.116 -0.668 RESID 30 (A): H 7.215 7.215 8.431 -1.216 RESID 31 (S): N 121.144 121.144 114.680 6.464 RESID 31 (S): HA 3.721 3.721 4.626 -0.905 RESID 31 (S): CA 60.666 60.666 58.843 1.823 RESID 31 (S): CB 61.979 61.979 62.925 -0.946 RESID 31 (S): H 8.979 8.979 8.715 0.264 RESID 32 (W): N 113.811 113.811 122.091 -8.280 RESID 32 (W): HA 4.466 4.466 4.791 -0.325 RESID 32 (W): CA 54.110 54.110 58.020 -3.910 RESID 32 (W): CB 29.431 29.431 29.899 -0.468 RESID 32 (W): H 6.228 6.228 7.965 -1.737 RESID 33 (C): N 123.310 123.310 120.231 3.079 RESID 33 (C): HA 4.913 4.913 4.901 0.012 RESID 33 (C): CA 55.462 55.462 56.023 -0.560 RESID 33 (C): CB 26.864 26.864 29.671 -2.807 RESID 33 (C): H 7.346 7.346 8.174 -0.828 RESID 34 (P): HA 4.292 4.292 4.323 -0.031 RESID 34 (P): CA 65.541 65.541 65.035 0.506 RESID 34 (P): CB 32.213 32.213 32.083 0.130 RESID 35 (D): N 117.958 117.958 118.144 -0.186 RESID 35 (D): HA 4.734 4.734 4.360 0.374 RESID 35 (D): CA 57.682 57.682 57.848 -0.166 RESID 35 (D): CB 41.386 41.386 40.469 0.917 RESID 35 (D): H 7.757 7.757 8.859 -1.102 RESID 36 (C): N 117.708 117.708 116.689 1.019 RESID 36 (C): HA 3.364 3.364 4.199 -0.835 RESID 36 (C): CA 62.714 62.714 62.837 -0.124 RESID 36 (C): CB 27.050 27.050 27.199 -0.149 RESID 36 (C): H 7.621 7.621 8.495 -0.874 RESID 37 (V): N 122.173 122.173 120.070 2.103 RESID 37 (V): HA 3.551 3.551 3.651 -0.100 RESID 37 (V): CA 66.465 66.465 66.644 -0.179 RESID 37 (V): CB 31.103 31.103 31.439 -0.336 RESID 37 (V): H 7.400 7.400 7.595 -0.195 RESID 38 (Y): N 119.439 119.439 121.156 -1.717 RESID 38 (Y): HA 4.201 4.201 3.884 0.317 RESID 38 (Y): CA 60.196 60.196 62.105 -1.909 RESID 38 (Y): CB 37.129 37.129 38.318 -1.189 RESID 38 (Y): H 7.782 7.782 7.528 0.254 RESID 39 (A): N 123.137 123.137 120.060 3.077 RESID 39 (A): HA 2.836 2.836 3.547 -0.711 RESID 39 (A): CA 55.290 55.290 55.043 0.247 RESID 39 (A): CB 17.075 17.075 18.113 -1.038 RESID 39 (A): H 7.118 7.118 8.658 -1.540 RESID 40 (N): N 113.073 113.073 115.621 -2.548 RESID 40 (N): HA 4.434 4.434 4.438 -0.004 RESID 40 (N): CA 55.253 55.253 55.952 -0.699 RESID 40 (N): CB 36.739 36.739 38.400 -1.661 RESID 40 (N): H 7.954 7.954 7.908 0.046 RESID 41 (S): N 118.672 118.672 117.238 1.434 RESID 41 (S): HA 4.166 4.166 4.022 0.144 RESID 41 (S): CA 61.119 61.119 61.757 -0.638 RESID 41 (S): CB 62.321 62.321 62.867 -0.546 RESID 41 (S): H 8.097 8.097 7.949 0.148 RESID 42 (I): N 126.562 126.562 120.650 5.912 RESID 42 (I): HA 3.462 3.462 3.607 -0.145 RESID 42 (I): CA 62.316 62.316 63.039 -0.723 RESID 42 (I): CB 33.663 33.663 36.420 -2.757 RESID 42 (I): H 6.995 6.995 7.003 -0.008 N HA C CA CB H RESID 11 (A): 3.478 -0.159 ----- 0.488 -0.448 0.203 RESID 12 (F): -2.919 -0.965 ----- 2.150 -0.851 -0.437 RESID 13 (V): 0.901 -0.041 ----- 0.747 -0.081 -0.380 RESID 14 (T): 0.931 0.052 ----- 0.261 -0.230 0.363 RESID 15 (K): 0.444 0.269 ----- -0.210 0.906 -0.129 RESID 16 (A): 1.993 0.101 ----- 1.012 -0.282 1.257 RESID 17 (E): -2.950 -0.192 ----- -0.187 -0.233 0.580 RESID 18 (E): -0.501 -0.158 ----- 0.458 0.006 0.207 RESID 19 (M): 1.465 -0.190 ----- 2.856 1.530 1.077 RESID 20 (I): -3.018 -0.164 ----- 0.492 -0.464 -0.180 RESID 21 (K): -0.819 0.162 ----- -1.957 0.220 -0.032 RESID 22 (S): 0.021 -0.206 ----- -0.056 -0.152 -0.178 RESID 23 (H): -1.784 0.020 ----- -1.310 -0.426 -0.909 RESID 24 (P): ----- -0.380 ----- 0.657 -0.458 ----- RESID 25 (Y): -6.956 0.189 ----- -1.925 1.689 -0.286 RESID 26 (F): 5.353 -0.511 ----- 1.472 0.169 0.809 RESID 27 (Q): 5.443 0.524 ----- -1.246 4.568 -0.044 RESID 28 (L): 1.243 -0.330 ----- -0.701 0.746 0.238 RESID 29 (S): 5.029 -0.112 ----- -1.117 2.579 0.428 RESID 30 (A): -0.642 -0.526 ----- -0.237 -0.668 -1.216 RESID 31 (S): 6.464 -0.905 ----- 1.823 -0.946 0.264 RESID 32 (W): -8.280 -0.325 ----- -3.910 -0.468 -1.737 RESID 33 (C): 3.079 0.012 ----- -0.560 -2.807 -0.828 RESID 34 (P): ----- -0.031 ----- 0.506 0.130 ----- RESID 35 (D): -0.186 0.374 ----- -0.166 0.917 -1.102 RESID 36 (C): 1.019 -0.835 ----- -0.124 -0.149 -0.874 RESID 37 (V): 2.103 -0.100 ----- -0.179 -0.336 -0.195 RESID 38 (Y): -1.717 0.317 ----- -1.909 -1.189 0.254 RESID 39 (A): 3.077 -0.711 ----- 0.247 -1.038 -1.540 RESID 40 (N): -2.548 -0.004 ----- -0.699 -1.661 0.046 RESID 41 (S): 1.434 0.144 ----- -0.638 -0.546 0.148 RESID 42 (I): 5.912 -0.145 ----- -0.723 -2.757 -0.008 DATA CS_STAT_INFO N RMS: 3.447 ppm Count: 31 Average Difference: -0.603 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 33 Average Difference: 0.147 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 33 Average Difference: 0.106 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 33 Average Difference: 0.094 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 31 Average Difference: 0.131 +/- 0.701 ppm