For BMRB entry 19124: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.686 0.070 RESID 2 (D): CB 40.936 40.936 42.086 -1.150 RESID 3 (D): N 123.145 123.145 122.313 0.832 RESID 3 (D): HA 4.726 4.726 4.587 0.139 RESID 3 (D): CA 53.812 53.812 53.724 0.088 RESID 3 (D): CB 40.848 40.848 39.618 1.230 RESID 3 (D): H 8.502 8.502 8.638 -0.136 RESID 4 (R): N 121.446 121.446 122.603 -1.157 RESID 4 (R): HA 4.043 4.043 4.073 -0.030 RESID 4 (R): CA 58.945 58.945 59.141 -0.195 RESID 4 (R): CB 29.658 29.658 30.232 -0.574 RESID 4 (R): H 8.524 8.524 8.141 0.383 RESID 5 (C): N 118.368 118.368 117.086 1.282 RESID 5 (C): HA 4.675 4.675 4.225 0.450 RESID 5 (C): CA 56.737 56.737 61.981 -5.244 RESID 5 (C): CB 36.976 36.976 25.957 11.019 RESID 5 (C): H 8.465 8.465 8.738 -0.273 RESID 6 (E): N 121.562 121.562 118.052 3.510 RESID 6 (E): HA 4.009 4.009 3.949 0.060 RESID 6 (E): CA 59.515 59.515 59.157 0.358 RESID 6 (E): CB 28.445 28.445 29.274 -0.829 RESID 6 (E): H 8.501 8.501 8.403 0.098 RESID 7 (R): N 117.167 117.167 117.838 -0.671 RESID 7 (R): HA 4.131 4.131 4.034 0.097 RESID 7 (R): CA 56.178 56.178 58.674 -2.496 RESID 7 (R): CB 29.463 29.463 30.283 -0.820 RESID 7 (R): H 8.073 8.073 7.701 0.372 RESID 8 (M): N 118.916 118.916 118.092 0.824 RESID 8 (M): HA 4.325 4.325 4.281 0.044 RESID 8 (M): CA 57.991 57.991 58.918 -0.927 RESID 8 (M): CB 32.167 32.167 32.817 -0.650 RESID 8 (M): H 8.120 8.120 7.699 0.421 RESID 9 (C): N 114.907 114.907 116.611 -1.704 RESID 9 (C): HA 5.170 5.170 4.553 0.617 RESID 9 (C): CA 53.529 53.529 58.647 -5.118 RESID 9 (C): CB 37.987 37.987 25.450 12.537 RESID 9 (C): H 8.136 8.136 8.145 -0.009 RESID 10 (Q): N 120.125 120.125 121.486 -1.361 RESID 10 (Q): HA 4.117 4.117 3.959 0.158 RESID 10 (Q): CA 57.534 57.534 58.627 -1.093 RESID 10 (Q): CB 27.501 27.501 28.564 -1.063 RESID 10 (Q): H 7.736 7.736 7.654 0.082 RESID 11 (R): N 114.823 114.823 116.499 -1.676 RESID 11 (R): HA 4.125 4.125 4.003 0.122 RESID 11 (R): CA 58.646 58.646 58.041 0.605 RESID 11 (R): CB 28.634 28.634 29.386 -0.752 RESID 11 (R): H 7.679 7.679 7.833 -0.154 RESID 12 (Y): N 119.718 119.718 117.398 2.320 RESID 12 (Y): HA 4.574 4.574 4.432 0.142 RESID 12 (Y): CA 57.663 57.663 60.116 -2.453 RESID 12 (Y): CB 37.055 37.055 38.957 -1.902 RESID 12 (Y): H 7.405 7.405 7.572 -0.167 RESID 13 (H): CB 28.878 28.878 28.865 0.013 RESID 14 (D): N 121.456 121.456 121.265 0.191 RESID 14 (D): HA 4.770 4.770 4.674 0.096 RESID 14 (D): CB 42.593 42.593 41.096 1.497 RESID 14 (D): H 8.501 8.501 8.326 0.175 RESID 15 (R): N 126.394 126.394 125.343 1.051 RESID 15 (R): HA 4.014 4.014 3.986 0.028 RESID 15 (R): CA 59.230 59.230 59.034 0.196 RESID 15 (R): CB 29.636 29.636 30.208 -0.572 RESID 15 (R): H 8.975 8.975 8.803 0.172 RESID 16 (R): N 120.362 120.362 118.716 1.646 RESID 16 (R): HA 4.102 4.102 4.069 0.033 RESID 16 (R): CA 59.020 59.020 59.331 -0.312 RESID 16 (R): CB 28.892 28.892 29.599 -0.706 RESID 16 (R): H 8.436 8.436 8.410 0.026 RESID 17 (E): N 120.565 120.565 119.974 0.591 RESID 17 (E): HA 3.912 3.912 3.993 -0.081 RESID 17 (E): CA 58.624 58.624 58.771 -0.147 RESID 17 (E): CB 29.234 29.234 28.925 0.309 RESID 17 (E): H 8.245 8.245 8.482 -0.237 RESID 18 (K): N 121.316 121.316 119.307 2.009 RESID 18 (K): HA 3.896 3.896 3.844 0.052 RESID 18 (K): CA 60.212 60.212 58.973 1.239 RESID 18 (K): CB 31.447 31.447 32.168 -0.721 RESID 18 (K): H 8.768 8.768 7.805 0.963 RESID 19 (K): N 119.130 119.130 119.720 -0.590 RESID 19 (K): HA 4.033 4.033 3.918 0.115 RESID 19 (K): CB 31.579 31.579 31.634 -0.055 RESID 19 (K): H 8.070 8.070 7.829 0.241 RESID 20 (Q): N 118.825 118.825 118.449 0.376 RESID 20 (Q): HA 4.078 4.078 4.049 0.029 RESID 20 (Q): CA 58.100 58.100 58.374 -0.274 RESID 20 (Q): CB 27.577 27.577 27.765 -0.188 RESID 20 (Q): H 7.893 7.893 8.124 -0.231 RESID 21 (C): N 120.856 120.856 120.212 0.644 RESID 21 (C): HA 4.232 4.232 4.090 0.142 RESID 21 (C): CA 59.017 59.017 62.160 -3.143 RESID 21 (C): CB 36.741 36.741 26.147 10.594 RESID 21 (C): H 7.992 7.992 7.319 0.673 RESID 22 (M): N 121.200 121.200 119.166 2.034 RESID 22 (M): HA 4.290 4.290 4.111 0.179 RESID 22 (M): CA 56.986 56.986 58.135 -1.149 RESID 22 (M): CB 30.725 30.725 31.711 -0.986 RESID 22 (M): H 8.673 8.673 8.386 0.287 RESID 23 (K): N 120.853 120.853 116.139 4.714 RESID 23 (K): HA 4.190 4.190 4.328 -0.138 RESID 23 (K): CA 58.745 58.745 57.944 0.801 RESID 23 (K): CB 31.720 31.720 32.589 -0.869 RESID 23 (K): H 8.128 8.128 7.840 0.288 RESID 24 (G): N 104.975 104.975 107.797 -2.822 RESID 24 (G): CA 45.441 45.441 46.738 -1.297 RESID 24 (G): H 7.895 7.895 7.969 -0.074 RESID 25 (C): N 119.579 119.579 119.292 0.287 RESID 25 (C): HA 4.488 4.488 4.508 -0.020 RESID 25 (C): CA 56.480 56.480 58.055 -1.575 RESID 25 (C): CB 40.435 40.435 25.269 15.166 RESID 25 (C): H 7.862 7.862 7.981 -0.119 RESID 26 (R): N 121.480 121.480 120.262 1.218 RESID 26 (R): HA 4.290 4.290 4.312 -0.022 RESID 26 (R): CA 56.637 56.637 57.282 -0.645 RESID 26 (R): CB 30.129 30.129 29.849 0.280 RESID 26 (R): H 8.298 8.298 7.668 0.630 RESID 27 (Y): N 119.050 119.050 117.841 1.209 RESID 27 (Y): HA 4.749 4.749 4.422 0.327 RESID 27 (Y): CB 38.326 38.326 39.185 -0.859 RESID 27 (Y): H 8.016 8.016 7.870 0.146 N HA C CA CB H RESID 3 (D): 0.832 0.139 ----- 0.088 1.230 -0.136 RESID 4 (R): -1.157 -0.030 ----- -0.195 -0.574 0.383 RESID 5 (C): 1.282 0.450 ----- -5.244 11.019 -0.273 RESID 6 (E): 3.510 0.060 ----- 0.358 -0.829 0.098 RESID 7 (R): -0.671 0.097 ----- -2.496 -0.820 0.372 RESID 8 (M): 0.824 0.044 ----- -0.927 -0.650 0.421 RESID 9 (C): -1.704 0.617 ----- -5.118 12.537 -0.009 RESID 10 (Q): -1.361 0.158 ----- -1.093 -1.063 0.082 RESID 11 (R): -1.676 0.122 ----- 0.605 -0.752 -0.154 RESID 12 (Y): 2.320 0.142 ----- -2.453 -1.902 -0.167 RESID 13 (H): ----- ----- ----- ----- 0.013 ----- RESID 14 (D): 0.191 0.096 ----- ----- 1.497 0.175 RESID 15 (R): 1.051 0.028 ----- 0.196 -0.572 0.172 RESID 16 (R): 1.646 0.033 ----- -0.312 -0.706 0.026 RESID 17 (E): 0.591 -0.081 ----- -0.147 0.309 -0.237 RESID 18 (K): 2.009 0.052 ----- 1.239 -0.721 0.963 RESID 19 (K): -0.590 0.115 ----- ----- -0.055 0.241 RESID 20 (Q): 0.376 0.029 ----- -0.274 -0.188 -0.231 RESID 21 (C): 0.644 0.142 ----- -3.143 10.594 0.673 RESID 22 (M): 2.034 0.179 ----- -1.149 -0.986 0.287 RESID 23 (K): 4.714 -0.138 ----- 0.801 -0.869 0.288 RESID 24 (G): -2.822 ----- ----- -1.297 ----- -0.074 RESID 25 (C): 0.287 -0.020 ----- -1.575 15.166 -0.119 RESID 26 (R): 1.218 -0.022 ----- -0.645 0.280 0.630 RESID 27 (Y): 1.209 0.327 ----- ----- -0.859 0.146 DATA CS_STAT_INFO N RMS: 1.786 ppm Count: 24 Average Difference: -0.615 +/- 1.713 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 26 Average Difference: -0.109 +/- 0.160 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: 2.032 ppm Count: 21 Average Difference: 1.085 +/- 1.761 ppm DATA CS_STAT_INFO CB RMS: 5.049 ppm Count: 25 Average Difference: -1.598 +/- 4.888 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 24 Average Difference: -0.148 +/- 0.317 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.779 -0.023 RESID 2 (D): CB 40.936 40.936 42.105 -1.169 RESID 3 (D): N 123.145 123.145 126.075 -2.930 RESID 3 (D): HA 4.726 4.726 4.662 0.064 RESID 3 (D): CA 53.812 53.812 53.654 0.158 RESID 3 (D): CB 40.848 40.848 39.597 1.251 RESID 3 (D): H 8.502 8.502 8.818 -0.316 RESID 4 (R): N 121.446 121.446 121.154 0.292 RESID 4 (R): HA 4.043 4.043 4.151 -0.108 RESID 4 (R): CA 58.945 58.945 59.555 -0.610 RESID 4 (R): CB 29.658 29.658 30.585 -0.927 RESID 4 (R): H 8.524 8.524 8.183 0.341 RESID 5 (C): N 118.368 118.368 117.481 0.887 RESID 5 (C): HA 4.675 4.675 4.261 0.414 RESID 5 (C): CA 56.737 56.737 62.451 -5.714 RESID 5 (C): CB 36.976 36.976 26.008 10.968 RESID 5 (C): H 8.465 8.465 8.742 -0.277 RESID 6 (E): N 121.562 121.562 118.712 2.850 RESID 6 (E): HA 4.009 4.009 4.007 0.002 RESID 6 (E): CA 59.515 59.515 59.528 -0.013 RESID 6 (E): CB 28.445 28.445 29.068 -0.623 RESID 6 (E): H 8.501 8.501 8.441 0.060 RESID 7 (R): N 117.167 117.167 118.076 -0.909 RESID 7 (R): HA 4.131 4.131 4.042 0.089 RESID 7 (R): CA 56.178 56.178 58.897 -2.719 RESID 7 (R): CB 29.463 29.463 30.340 -0.877 RESID 7 (R): H 8.073 8.073 7.744 0.329 RESID 8 (M): N 118.916 118.916 118.312 0.604 RESID 8 (M): HA 4.325 4.325 4.310 0.015 RESID 8 (M): CA 57.991 57.991 58.783 -0.792 RESID 8 (M): CB 32.167 32.167 32.827 -0.660 RESID 8 (M): H 8.120 8.120 7.754 0.366 RESID 9 (C): N 114.907 114.907 117.638 -2.731 RESID 9 (C): HA 5.170 5.170 4.556 0.614 RESID 9 (C): CA 53.529 53.529 58.785 -5.256 RESID 9 (C): CB 37.987 37.987 25.345 12.643 RESID 9 (C): H 8.136 8.136 8.256 -0.120 RESID 10 (Q): N 120.125 120.125 121.673 -1.548 RESID 10 (Q): HA 4.117 4.117 4.057 0.060 RESID 10 (Q): CA 57.534 57.534 58.552 -1.018 RESID 10 (Q): CB 27.501 27.501 28.509 -1.008 RESID 10 (Q): H 7.736 7.736 7.711 0.025 RESID 11 (R): N 114.823 114.823 117.382 -2.559 RESID 11 (R): HA 4.125 4.125 3.996 0.129 RESID 11 (R): CA 58.646 58.646 57.917 0.729 RESID 11 (R): CB 28.634 28.634 29.740 -1.106 RESID 11 (R): H 7.679 7.679 7.712 -0.033 RESID 12 (Y): N 119.718 119.718 120.072 -0.354 RESID 12 (Y): HA 4.574 4.574 4.917 -0.343 RESID 12 (Y): CA 57.663 57.663 55.916 1.747 RESID 12 (Y): CB 37.055 37.055 36.278 0.777 RESID 12 (Y): H 7.405 7.405 7.563 -0.158 RESID 13 (H): CB 28.878 28.878 28.676 0.202 RESID 14 (D): N 121.456 121.456 120.678 0.778 RESID 14 (D): HA 4.770 4.770 4.556 0.214 RESID 14 (D): CB 42.593 42.593 42.301 0.292 RESID 14 (D): H 8.501 8.501 8.164 0.337 RESID 15 (R): N 126.394 126.394 123.265 3.129 RESID 15 (R): HA 4.014 4.014 4.026 -0.012 RESID 15 (R): CA 59.230 59.230 58.446 0.784 RESID 15 (R): CB 29.636 29.636 30.151 -0.515 RESID 15 (R): H 8.975 8.975 8.745 0.230 RESID 16 (R): N 120.362 120.362 119.556 0.806 RESID 16 (R): HA 4.102 4.102 4.082 0.020 RESID 16 (R): CA 59.020 59.020 59.388 -0.368 RESID 16 (R): CB 28.892 28.892 29.788 -0.895 RESID 16 (R): H 8.436 8.436 7.688 0.748 RESID 17 (E): N 120.565 120.565 119.405 1.160 RESID 17 (E): HA 3.912 3.912 3.997 -0.085 RESID 17 (E): CA 58.624 58.624 59.059 -0.435 RESID 17 (E): CB 29.234 29.234 28.877 0.357 RESID 17 (E): H 8.245 8.245 8.529 -0.284 RESID 18 (K): N 121.316 121.316 119.240 2.076 RESID 18 (K): HA 3.896 3.896 3.963 -0.067 RESID 18 (K): CA 60.212 60.212 58.233 1.980 RESID 18 (K): CB 31.447 31.447 31.917 -0.470 RESID 18 (K): H 8.768 8.768 7.811 0.957 RESID 19 (K): N 119.130 119.130 119.282 -0.152 RESID 19 (K): HA 4.033 4.033 3.902 0.131 RESID 19 (K): CB 31.579 31.579 31.659 -0.080 RESID 19 (K): H 8.070 8.070 7.868 0.202 RESID 20 (Q): N 118.825 118.825 118.672 0.153 RESID 20 (Q): HA 4.078 4.078 4.014 0.064 RESID 20 (Q): CA 58.100 58.100 58.709 -0.610 RESID 20 (Q): CB 27.577 27.577 28.192 -0.615 RESID 20 (Q): H 7.893 7.893 8.237 -0.344 RESID 21 (C): N 120.856 120.856 119.572 1.284 RESID 21 (C): HA 4.232 4.232 4.103 0.129 RESID 21 (C): CA 59.017 59.017 62.370 -3.353 RESID 21 (C): CB 36.741 36.741 26.109 10.632 RESID 21 (C): H 7.992 7.992 7.372 0.620 RESID 22 (M): N 121.200 121.200 119.549 1.651 RESID 22 (M): HA 4.290 4.290 4.100 0.190 RESID 22 (M): CA 56.986 56.986 58.314 -1.328 RESID 22 (M): CB 30.725 30.725 31.746 -1.021 RESID 22 (M): H 8.673 8.673 8.379 0.294 RESID 23 (K): N 120.853 120.853 116.955 3.898 RESID 23 (K): HA 4.190 4.190 4.214 -0.024 RESID 23 (K): CA 58.745 58.745 58.532 0.213 RESID 23 (K): CB 31.720 31.720 32.378 -0.658 RESID 23 (K): H 8.128 8.128 8.167 -0.039 RESID 24 (G): N 104.975 104.975 106.824 -1.849 RESID 24 (G): CA 45.441 45.441 46.473 -1.032 RESID 24 (G): H 7.895 7.895 7.884 0.011 RESID 25 (C): N 119.579 119.579 117.997 1.582 RESID 25 (C): HA 4.488 4.488 4.570 -0.082 RESID 25 (C): CA 56.480 56.480 58.160 -1.680 RESID 25 (C): CB 40.435 40.435 25.307 15.128 RESID 25 (C): H 7.862 7.862 7.960 -0.098 RESID 26 (R): N 121.480 121.480 119.514 1.966 RESID 26 (R): HA 4.290 4.290 4.312 -0.022 RESID 26 (R): CA 56.637 56.637 56.730 -0.093 RESID 26 (R): CB 30.129 30.129 29.946 0.183 RESID 26 (R): H 8.298 8.298 7.793 0.505 RESID 27 (Y): N 119.050 119.050 120.855 -1.805 RESID 27 (Y): HA 4.749 4.749 4.444 0.305 RESID 27 (Y): CB 38.326 38.326 36.474 1.852 RESID 27 (Y): H 8.016 8.016 7.709 0.307 N HA C CA CB H RESID 3 (D): -2.930 0.064 ----- 0.158 1.251 -0.316 RESID 4 (R): 0.292 -0.108 ----- -0.610 -0.927 0.341 RESID 5 (C): 0.887 0.414 ----- -5.714 10.968 -0.277 RESID 6 (E): 2.850 0.002 ----- -0.013 -0.623 0.060 RESID 7 (R): -0.909 0.089 ----- -2.719 -0.877 0.329 RESID 8 (M): 0.604 0.015 ----- -0.792 -0.660 0.366 RESID 9 (C): -2.731 0.614 ----- -5.256 12.643 -0.120 RESID 10 (Q): -1.548 0.060 ----- -1.018 -1.008 0.025 RESID 11 (R): -2.559 0.129 ----- 0.729 -1.106 -0.033 RESID 12 (Y): -0.354 -0.343 ----- 1.747 0.777 -0.158 RESID 13 (H): ----- ----- ----- ----- 0.202 ----- RESID 14 (D): 0.778 0.214 ----- ----- 0.292 0.337 RESID 15 (R): 3.129 -0.012 ----- 0.784 -0.515 0.230 RESID 16 (R): 0.806 0.020 ----- -0.368 -0.895 0.748 RESID 17 (E): 1.160 -0.085 ----- -0.435 0.357 -0.284 RESID 18 (K): 2.076 -0.067 ----- 1.980 -0.470 0.957 RESID 19 (K): -0.152 0.131 ----- ----- -0.080 0.202 RESID 20 (Q): 0.153 0.064 ----- -0.610 -0.615 -0.344 RESID 21 (C): 1.284 0.129 ----- -3.353 10.632 0.620 RESID 22 (M): 1.651 0.190 ----- -1.328 -1.021 0.294 RESID 23 (K): 3.898 -0.024 ----- 0.213 -0.658 -0.039 RESID 24 (G): -1.849 ----- ----- -1.032 ----- 0.011 RESID 25 (C): 1.582 -0.082 ----- -1.680 15.128 -0.098 RESID 26 (R): 1.966 -0.022 ----- -0.093 0.183 0.505 RESID 27 (Y): -1.805 0.305 ----- ----- 1.852 0.307 DATA CS_STAT_INFO N RMS: 1.878 ppm Count: 24 Average Difference: -0.345 +/- 1.886 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 26 Average Difference: -0.072 +/- 0.185 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: 2.133 ppm Count: 21 Average Difference: 0.924 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 5.048 ppm Count: 25 Average Difference: -1.746 +/- 4.834 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 24 Average Difference: -0.153 +/- 0.345 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.666 0.090 RESID 2 (D): CB 40.936 40.936 42.924 -1.988 RESID 3 (D): N 123.145 123.145 119.764 3.381 RESID 3 (D): HA 4.726 4.726 4.507 0.219 RESID 3 (D): CA 53.812 53.812 55.727 -1.915 RESID 3 (D): CB 40.848 40.848 41.126 -0.278 RESID 3 (D): H 8.502 8.502 8.719 -0.217 RESID 4 (R): N 121.446 121.446 120.127 1.319 RESID 4 (R): HA 4.043 4.043 4.036 0.007 RESID 4 (R): CA 58.945 58.945 59.211 -0.265 RESID 4 (R): CB 29.658 29.658 29.906 -0.248 RESID 4 (R): H 8.524 8.524 7.942 0.582 RESID 5 (C): N 118.368 118.368 117.140 1.228 RESID 5 (C): HA 4.675 4.675 4.409 0.266 RESID 5 (C): CA 56.737 56.737 61.235 -4.498 RESID 5 (C): CB 36.976 36.976 26.172 10.804 RESID 5 (C): H 8.465 8.465 7.916 0.549 RESID 6 (E): N 121.562 121.562 120.270 1.292 RESID 6 (E): HA 4.009 4.009 3.921 0.088 RESID 6 (E): CA 59.515 59.515 59.655 -0.140 RESID 6 (E): CB 28.445 28.445 29.208 -0.763 RESID 6 (E): H 8.501 8.501 7.878 0.623 RESID 7 (R): N 117.167 117.167 118.275 -1.108 RESID 7 (R): HA 4.131 4.131 4.057 0.074 RESID 7 (R): CA 56.178 56.178 58.744 -2.566 RESID 7 (R): CB 29.463 29.463 29.983 -0.520 RESID 7 (R): H 8.073 8.073 8.012 0.061 RESID 8 (M): N 118.916 118.916 118.384 0.532 RESID 8 (M): HA 4.325 4.325 4.323 0.002 RESID 8 (M): CA 57.991 57.991 58.450 -0.459 RESID 8 (M): CB 32.167 32.167 32.418 -0.251 RESID 8 (M): H 8.120 8.120 7.599 0.521 RESID 9 (C): N 114.907 114.907 116.318 -1.411 RESID 9 (C): HA 5.170 5.170 4.724 0.446 RESID 9 (C): CA 53.529 53.529 58.192 -4.663 RESID 9 (C): CB 37.987 37.987 24.960 13.027 RESID 9 (C): H 8.136 8.136 8.081 0.055 RESID 10 (Q): N 120.125 120.125 122.804 -2.679 RESID 10 (Q): HA 4.117 4.117 4.041 0.076 RESID 10 (Q): CA 57.534 57.534 58.023 -0.489 RESID 10 (Q): CB 27.501 27.501 28.076 -0.575 RESID 10 (Q): H 7.736 7.736 7.979 -0.243 RESID 11 (R): N 114.823 114.823 117.542 -2.719 RESID 11 (R): HA 4.125 4.125 3.995 0.130 RESID 11 (R): CA 58.646 58.646 57.591 1.055 RESID 11 (R): CB 28.634 28.634 29.945 -1.311 RESID 11 (R): H 7.679 7.679 7.753 -0.074 RESID 12 (Y): N 119.718 119.718 119.484 0.234 RESID 12 (Y): HA 4.574 4.574 4.647 -0.073 RESID 12 (Y): CA 57.663 57.663 55.760 1.903 RESID 12 (Y): CB 37.055 37.055 36.693 0.362 RESID 12 (Y): H 7.405 7.405 7.393 0.012 RESID 13 (H): CB 28.878 28.878 29.063 -0.185 RESID 14 (D): N 121.456 121.456 120.798 0.658 RESID 14 (D): HA 4.770 4.770 4.703 0.067 RESID 14 (D): CB 42.593 42.593 42.499 0.094 RESID 14 (D): H 8.501 8.501 8.225 0.276 RESID 15 (R): N 126.394 126.394 125.053 1.341 RESID 15 (R): HA 4.014 4.014 4.005 0.009 RESID 15 (R): CA 59.230 59.230 58.988 0.242 RESID 15 (R): CB 29.636 29.636 30.200 -0.563 RESID 15 (R): H 8.975 8.975 8.752 0.223 RESID 16 (R): N 120.362 120.362 119.641 0.721 RESID 16 (R): HA 4.102 4.102 4.096 0.006 RESID 16 (R): CA 59.020 59.020 59.281 -0.261 RESID 16 (R): CB 28.892 28.892 29.535 -0.643 RESID 16 (R): H 8.436 8.436 7.835 0.601 RESID 17 (E): N 120.565 120.565 118.971 1.594 RESID 17 (E): HA 3.912 3.912 4.027 -0.115 RESID 17 (E): CA 58.624 58.624 58.629 -0.005 RESID 17 (E): CB 29.234 29.234 28.536 0.698 RESID 17 (E): H 8.245 8.245 8.536 -0.291 RESID 18 (K): N 121.316 121.316 120.050 1.266 RESID 18 (K): HA 3.896 3.896 3.976 -0.080 RESID 18 (K): CA 60.212 60.212 59.413 0.799 RESID 18 (K): CB 31.447 31.447 32.285 -0.838 RESID 18 (K): H 8.768 8.768 7.950 0.818 RESID 19 (K): N 119.130 119.130 119.004 0.126 RESID 19 (K): HA 4.033 4.033 3.887 0.146 RESID 19 (K): CB 31.579 31.579 31.667 -0.088 RESID 19 (K): H 8.070 8.070 7.691 0.379 RESID 20 (Q): N 118.825 118.825 118.564 0.261 RESID 20 (Q): HA 4.078 4.078 4.043 0.035 RESID 20 (Q): CA 58.100 58.100 58.751 -0.651 RESID 20 (Q): CB 27.577 27.577 28.189 -0.612 RESID 20 (Q): H 7.893 7.893 8.287 -0.394 RESID 21 (C): N 120.856 120.856 118.875 1.981 RESID 21 (C): HA 4.232 4.232 4.117 0.115 RESID 21 (C): CA 59.017 59.017 62.128 -3.111 RESID 21 (C): CB 36.741 36.741 26.131 10.610 RESID 21 (C): H 7.992 7.992 7.491 0.501 RESID 22 (M): N 121.200 121.200 119.790 1.410 RESID 22 (M): HA 4.290 4.290 4.068 0.222 RESID 22 (M): CA 56.986 56.986 58.503 -1.517 RESID 22 (M): CB 30.725 30.725 31.797 -1.072 RESID 22 (M): H 8.673 8.673 8.452 0.221 RESID 23 (K): N 120.853 120.853 118.286 2.567 RESID 23 (K): HA 4.190 4.190 4.098 0.092 RESID 23 (K): CA 58.745 58.745 59.287 -0.542 RESID 23 (K): CB 31.720 31.720 32.224 -0.503 RESID 23 (K): H 8.128 8.128 8.124 0.004 RESID 24 (G): N 104.975 104.975 106.919 -1.944 RESID 24 (G): CA 45.441 45.441 46.765 -1.324 RESID 24 (G): H 7.895 7.895 8.028 -0.133 RESID 25 (C): N 119.579 119.579 121.243 -1.664 RESID 25 (C): HA 4.488 4.488 4.985 -0.497 RESID 25 (C): CA 56.480 56.480 58.130 -1.650 RESID 25 (C): CB 40.435 40.435 25.664 14.771 RESID 25 (C): H 7.862 7.862 8.133 -0.271 RESID 26 (R): N 121.480 121.480 120.090 1.390 RESID 26 (R): HA 4.290 4.290 4.163 0.127 RESID 26 (R): CA 56.637 56.637 57.218 -0.581 RESID 26 (R): CB 30.129 30.129 30.289 -0.160 RESID 26 (R): H 8.298 8.298 7.917 0.381 RESID 27 (Y): N 119.050 119.050 117.481 1.569 RESID 27 (Y): HA 4.749 4.749 4.569 0.180 RESID 27 (Y): CB 38.326 38.326 38.860 -0.534 RESID 27 (Y): H 8.016 8.016 7.452 0.564 N HA C CA CB H RESID 3 (D): 3.381 0.219 ----- -1.915 -0.278 -0.217 RESID 4 (R): 1.319 0.007 ----- -0.265 -0.248 0.582 RESID 5 (C): 1.228 0.266 ----- -4.498 10.804 0.549 RESID 6 (E): 1.292 0.088 ----- -0.140 -0.763 0.623 RESID 7 (R): -1.108 0.074 ----- -2.566 -0.520 0.061 RESID 8 (M): 0.532 0.002 ----- -0.459 -0.251 0.521 RESID 9 (C): -1.411 0.446 ----- -4.663 13.027 0.055 RESID 10 (Q): -2.679 0.076 ----- -0.489 -0.575 -0.243 RESID 11 (R): -2.719 0.130 ----- 1.055 -1.311 -0.074 RESID 12 (Y): 0.234 -0.073 ----- 1.903 0.362 0.012 RESID 13 (H): ----- ----- ----- ----- -0.185 ----- RESID 14 (D): 0.658 0.067 ----- ----- 0.094 0.276 RESID 15 (R): 1.341 0.009 ----- 0.242 -0.563 0.223 RESID 16 (R): 0.721 0.006 ----- -0.261 -0.643 0.601 RESID 17 (E): 1.594 -0.115 ----- -0.005 0.698 -0.291 RESID 18 (K): 1.266 -0.080 ----- 0.799 -0.838 0.818 RESID 19 (K): 0.126 0.146 ----- ----- -0.088 0.379 RESID 20 (Q): 0.261 0.035 ----- -0.651 -0.612 -0.394 RESID 21 (C): 1.981 0.115 ----- -3.111 10.610 0.501 RESID 22 (M): 1.410 0.222 ----- -1.517 -1.072 0.221 RESID 23 (K): 2.567 0.092 ----- -0.542 -0.503 0.004 RESID 24 (G): -1.944 ----- ----- -1.324 ----- -0.133 RESID 25 (C): -1.664 -0.497 ----- -1.650 14.771 -0.271 RESID 26 (R): 1.390 0.127 ----- -0.581 -0.160 0.381 RESID 27 (Y): 1.569 0.180 ----- ----- -0.534 0.564 DATA CS_STAT_INFO N RMS: 1.644 ppm Count: 24 Average Difference: -0.473 +/- 1.609 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 26 Average Difference: -0.074 +/- 0.168 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: 1.900 ppm Count: 21 Average Difference: 0.983 +/- 1.666 ppm DATA CS_STAT_INFO CB RMS: 5.014 ppm Count: 25 Average Difference: -1.569 +/- 4.860 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 24 Average Difference: -0.198 +/- 0.353 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.553 0.203 RESID 2 (D): CB 40.936 40.936 41.153 -0.216 RESID 3 (D): N 123.145 123.145 118.488 4.657 RESID 3 (D): HA 4.726 4.726 4.647 0.079 RESID 3 (D): CA 53.812 53.812 53.922 -0.111 RESID 3 (D): CB 40.848 40.848 39.461 1.387 RESID 3 (D): H 8.502 8.502 8.565 -0.063 RESID 4 (R): N 121.446 121.446 120.779 0.667 RESID 4 (R): HA 4.043 4.043 4.193 -0.150 RESID 4 (R): CA 58.945 58.945 59.698 -0.753 RESID 4 (R): CB 29.658 29.658 30.437 -0.779 RESID 4 (R): H 8.524 8.524 8.110 0.414 RESID 5 (C): N 118.368 118.368 117.064 1.304 RESID 5 (C): HA 4.675 4.675 4.237 0.438 RESID 5 (C): CA 56.737 56.737 62.336 -5.599 RESID 5 (C): CB 36.976 36.976 25.992 10.984 RESID 5 (C): H 8.465 8.465 8.664 -0.199 RESID 6 (E): N 121.562 121.562 118.476 3.086 RESID 6 (E): HA 4.009 4.009 3.985 0.024 RESID 6 (E): CA 59.515 59.515 59.488 0.027 RESID 6 (E): CB 28.445 28.445 29.165 -0.720 RESID 6 (E): H 8.501 8.501 8.331 0.170 RESID 7 (R): N 117.167 117.167 117.548 -0.381 RESID 7 (R): HA 4.131 4.131 4.073 0.058 RESID 7 (R): CA 56.178 56.178 58.550 -2.372 RESID 7 (R): CB 29.463 29.463 30.245 -0.782 RESID 7 (R): H 8.073 8.073 7.722 0.351 RESID 8 (M): N 118.916 118.916 118.107 0.809 RESID 8 (M): HA 4.325 4.325 4.295 0.030 RESID 8 (M): CA 57.991 57.991 58.487 -0.496 RESID 8 (M): CB 32.167 32.167 32.534 -0.367 RESID 8 (M): H 8.120 8.120 7.862 0.258 RESID 9 (C): N 114.907 114.907 115.991 -1.084 RESID 9 (C): HA 5.170 5.170 4.536 0.634 RESID 9 (C): CA 53.529 53.529 58.511 -4.982 RESID 9 (C): CB 37.987 37.987 25.272 12.715 RESID 9 (C): H 8.136 8.136 8.184 -0.048 RESID 10 (Q): N 120.125 120.125 121.688 -1.563 RESID 10 (Q): HA 4.117 4.117 3.966 0.151 RESID 10 (Q): CA 57.534 57.534 58.955 -1.421 RESID 10 (Q): CB 27.501 27.501 28.539 -1.038 RESID 10 (Q): H 7.736 7.736 7.729 0.007 RESID 11 (R): N 114.823 114.823 117.129 -2.306 RESID 11 (R): HA 4.125 4.125 3.950 0.175 RESID 11 (R): CA 58.646 58.646 57.857 0.789 RESID 11 (R): CB 28.634 28.634 29.614 -0.980 RESID 11 (R): H 7.679 7.679 7.816 -0.137 RESID 12 (Y): N 119.718 119.718 119.470 0.248 RESID 12 (Y): HA 4.574 4.574 4.591 -0.017 RESID 12 (Y): CA 57.663 57.663 56.722 0.941 RESID 12 (Y): CB 37.055 37.055 36.895 0.160 RESID 12 (Y): H 7.405 7.405 7.294 0.111 RESID 13 (H): CB 28.878 28.878 30.170 -1.292 RESID 14 (D): N 121.456 121.456 118.714 2.742 RESID 14 (D): HA 4.770 4.770 4.890 -0.120 RESID 14 (D): CB 42.593 42.593 43.568 -0.975 RESID 14 (D): H 8.501 8.501 7.863 0.638 RESID 15 (R): N 126.394 126.394 123.203 3.191 RESID 15 (R): HA 4.014 4.014 3.873 0.141 RESID 15 (R): CA 59.230 59.230 59.023 0.207 RESID 15 (R): CB 29.636 29.636 29.953 -0.317 RESID 15 (R): H 8.975 8.975 8.726 0.249 RESID 16 (R): N 120.362 120.362 119.460 0.902 RESID 16 (R): HA 4.102 4.102 4.109 -0.007 RESID 16 (R): CA 59.020 59.020 59.191 -0.172 RESID 16 (R): CB 28.892 28.892 29.536 -0.644 RESID 16 (R): H 8.436 8.436 8.460 -0.024 RESID 17 (E): N 120.565 120.565 118.914 1.651 RESID 17 (E): HA 3.912 3.912 3.989 -0.077 RESID 17 (E): CA 58.624 58.624 58.865 -0.241 RESID 17 (E): CB 29.234 29.234 28.653 0.581 RESID 17 (E): H 8.245 8.245 8.492 -0.247 RESID 18 (K): N 121.316 121.316 119.694 1.622 RESID 18 (K): HA 3.896 3.896 3.981 -0.085 RESID 18 (K): CA 60.212 60.212 58.207 2.005 RESID 18 (K): CB 31.447 31.447 31.938 -0.490 RESID 18 (K): H 8.768 8.768 7.912 0.856 RESID 19 (K): N 119.130 119.130 119.651 -0.521 RESID 19 (K): HA 4.033 4.033 3.919 0.114 RESID 19 (K): CB 31.579 31.579 31.612 -0.033 RESID 19 (K): H 8.070 8.070 7.824 0.246 RESID 20 (Q): N 118.825 118.825 118.254 0.571 RESID 20 (Q): HA 4.078 4.078 4.034 0.044 RESID 20 (Q): CA 58.100 58.100 58.609 -0.509 RESID 20 (Q): CB 27.577 27.577 27.869 -0.292 RESID 20 (Q): H 7.893 7.893 8.176 -0.283 RESID 21 (C): N 120.856 120.856 120.111 0.745 RESID 21 (C): HA 4.232 4.232 4.147 0.085 RESID 21 (C): CA 59.017 59.017 62.199 -3.182 RESID 21 (C): CB 36.741 36.741 26.185 10.556 RESID 21 (C): H 7.992 7.992 7.418 0.574 RESID 22 (M): N 121.200 121.200 119.324 1.876 RESID 22 (M): HA 4.290 4.290 4.118 0.172 RESID 22 (M): CA 56.986 56.986 58.228 -1.242 RESID 22 (M): CB 30.725 30.725 31.765 -1.040 RESID 22 (M): H 8.673 8.673 8.397 0.276 RESID 23 (K): N 120.853 120.853 116.316 4.537 RESID 23 (K): HA 4.190 4.190 4.292 -0.102 RESID 23 (K): CA 58.745 58.745 58.106 0.639 RESID 23 (K): CB 31.720 31.720 32.557 -0.837 RESID 23 (K): H 8.128 8.128 8.037 0.091 RESID 24 (G): N 104.975 104.975 107.349 -2.374 RESID 24 (G): CA 45.441 45.441 46.617 -1.176 RESID 24 (G): H 7.895 7.895 8.090 -0.195 RESID 25 (C): N 119.579 119.579 118.277 1.302 RESID 25 (C): HA 4.488 4.488 4.579 -0.091 RESID 25 (C): CA 56.480 56.480 58.211 -1.731 RESID 25 (C): CB 40.435 40.435 25.277 15.158 RESID 25 (C): H 7.862 7.862 7.905 -0.043 RESID 26 (R): N 121.480 121.480 120.195 1.285 RESID 26 (R): HA 4.290 4.290 4.346 -0.056 RESID 26 (R): CA 56.637 56.637 57.314 -0.677 RESID 26 (R): CB 30.129 30.129 30.245 -0.116 RESID 26 (R): H 8.298 8.298 7.729 0.569 RESID 27 (Y): N 119.050 119.050 118.325 0.725 RESID 27 (Y): HA 4.749 4.749 4.420 0.329 RESID 27 (Y): CB 38.326 38.326 39.308 -0.982 RESID 27 (Y): H 8.016 8.016 7.818 0.198 N HA C CA CB H RESID 3 (D): 4.657 0.079 ----- -0.111 1.387 -0.063 RESID 4 (R): 0.667 -0.150 ----- -0.753 -0.779 0.414 RESID 5 (C): 1.304 0.438 ----- -5.599 10.984 -0.199 RESID 6 (E): 3.086 0.024 ----- 0.027 -0.720 0.170 RESID 7 (R): -0.381 0.058 ----- -2.372 -0.782 0.351 RESID 8 (M): 0.809 0.030 ----- -0.496 -0.367 0.258 RESID 9 (C): -1.084 0.634 ----- -4.982 12.715 -0.048 RESID 10 (Q): -1.563 0.151 ----- -1.421 -1.038 0.007 RESID 11 (R): -2.306 0.175 ----- 0.789 -0.980 -0.137 RESID 12 (Y): 0.248 -0.017 ----- 0.941 0.160 0.111 RESID 13 (H): ----- ----- ----- ----- -1.292 ----- RESID 14 (D): 2.742 -0.120 ----- ----- -0.975 0.638 RESID 15 (R): 3.191 0.141 ----- 0.207 -0.317 0.249 RESID 16 (R): 0.902 -0.007 ----- -0.172 -0.644 -0.024 RESID 17 (E): 1.651 -0.077 ----- -0.241 0.581 -0.247 RESID 18 (K): 1.622 -0.085 ----- 2.005 -0.490 0.856 RESID 19 (K): -0.521 0.114 ----- ----- -0.033 0.246 RESID 20 (Q): 0.571 0.044 ----- -0.509 -0.292 -0.283 RESID 21 (C): 0.745 0.085 ----- -3.182 10.556 0.574 RESID 22 (M): 1.876 0.172 ----- -1.242 -1.040 0.276 RESID 23 (K): 4.537 -0.102 ----- 0.639 -0.837 0.091 RESID 24 (G): -2.374 ----- ----- -1.176 ----- -0.195 RESID 25 (C): 1.302 -0.091 ----- -1.731 15.158 -0.043 RESID 26 (R): 1.285 -0.056 ----- -0.677 -0.116 0.569 RESID 27 (Y): 0.725 0.329 ----- ----- -0.982 0.198 DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 24 Average Difference: -0.987 +/- 1.846 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 26 Average Difference: -0.084 +/- 0.181 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: 2.041 ppm Count: 21 Average Difference: 0.955 +/- 1.848 ppm DATA CS_STAT_INFO CB RMS: 5.044 ppm Count: 25 Average Difference: -1.586 +/- 4.887 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 24 Average Difference: -0.157 +/- 0.302 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.335 0.421 RESID 2 (D): CB 40.936 40.936 40.785 0.151 RESID 3 (D): N 123.145 123.145 118.309 4.836 RESID 3 (D): HA 4.726 4.726 4.686 0.040 RESID 3 (D): CA 53.812 53.812 55.964 -2.152 RESID 3 (D): CB 40.848 40.848 40.730 0.118 RESID 3 (D): H 8.502 8.502 8.671 -0.169 RESID 4 (R): N 121.446 121.446 120.778 0.668 RESID 4 (R): HA 4.043 4.043 4.057 -0.014 RESID 4 (R): CA 58.945 58.945 58.901 0.043 RESID 4 (R): CB 29.658 29.658 28.941 0.717 RESID 4 (R): H 8.524 8.524 8.446 0.078 RESID 5 (C): N 118.368 118.368 118.707 -0.339 RESID 5 (C): HA 4.675 4.675 4.306 0.369 RESID 5 (C): CA 56.737 56.737 61.897 -5.160 RESID 5 (C): CB 36.976 36.976 25.525 11.451 RESID 5 (C): H 8.465 8.465 8.534 -0.069 RESID 6 (E): N 121.562 121.562 120.074 1.488 RESID 6 (E): HA 4.009 4.009 3.954 0.055 RESID 6 (E): CA 59.515 59.515 59.114 0.401 RESID 6 (E): CB 28.445 28.445 29.428 -0.983 RESID 6 (E): H 8.501 8.501 7.644 0.857 RESID 7 (R): N 117.167 117.167 117.641 -0.474 RESID 7 (R): HA 4.131 4.131 4.098 0.033 RESID 7 (R): CA 56.178 56.178 58.479 -2.301 RESID 7 (R): CB 29.463 29.463 30.324 -0.861 RESID 7 (R): H 8.073 8.073 8.004 0.069 RESID 8 (M): N 118.916 118.916 118.614 0.302 RESID 8 (M): HA 4.325 4.325 4.221 0.104 RESID 8 (M): CA 57.991 57.991 59.070 -1.079 RESID 8 (M): CB 32.167 32.167 32.877 -0.710 RESID 8 (M): H 8.120 8.120 7.767 0.353 RESID 9 (C): N 114.907 114.907 115.797 -0.890 RESID 9 (C): HA 5.170 5.170 4.514 0.656 RESID 9 (C): CA 53.529 53.529 58.416 -4.888 RESID 9 (C): CB 37.987 37.987 25.358 12.629 RESID 9 (C): H 8.136 8.136 8.246 -0.110 RESID 10 (Q): N 120.125 120.125 121.826 -1.701 RESID 10 (Q): HA 4.117 4.117 4.030 0.087 RESID 10 (Q): CA 57.534 57.534 59.222 -1.688 RESID 10 (Q): CB 27.501 27.501 28.537 -1.036 RESID 10 (Q): H 7.736 7.736 8.039 -0.303 RESID 11 (R): N 114.823 114.823 117.039 -2.216 RESID 11 (R): HA 4.125 4.125 3.842 0.283 RESID 11 (R): CA 58.646 58.646 57.765 0.881 RESID 11 (R): CB 28.634 28.634 29.608 -0.974 RESID 11 (R): H 7.679 7.679 7.755 -0.076 RESID 12 (Y): N 119.718 119.718 119.230 0.488 RESID 12 (Y): HA 4.574 4.574 4.659 -0.085 RESID 12 (Y): CA 57.663 57.663 56.438 1.225 RESID 12 (Y): CB 37.055 37.055 37.186 -0.131 RESID 12 (Y): H 7.405 7.405 7.412 -0.007 RESID 13 (H): CB 28.878 28.878 29.955 -1.077 RESID 14 (D): N 121.456 121.456 118.798 2.658 RESID 14 (D): HA 4.770 4.770 4.818 -0.048 RESID 14 (D): CB 42.593 42.593 42.899 -0.306 RESID 14 (D): H 8.501 8.501 8.001 0.500 RESID 15 (R): N 126.394 126.394 124.179 2.215 RESID 15 (R): HA 4.014 4.014 4.036 -0.022 RESID 15 (R): CA 59.230 59.230 58.214 1.016 RESID 15 (R): CB 29.636 29.636 30.100 -0.464 RESID 15 (R): H 8.975 8.975 8.796 0.180 RESID 16 (R): N 120.362 120.362 119.721 0.641 RESID 16 (R): HA 4.102 4.102 4.099 0.003 RESID 16 (R): CA 59.020 59.020 59.428 -0.408 RESID 16 (R): CB 28.892 28.892 29.786 -0.894 RESID 16 (R): H 8.436 8.436 7.701 0.735 RESID 17 (E): N 120.565 120.565 119.366 1.199 RESID 17 (E): HA 3.912 3.912 3.948 -0.036 RESID 17 (E): CA 58.624 58.624 58.972 -0.348 RESID 17 (E): CB 29.234 29.234 28.843 0.391 RESID 17 (E): H 8.245 8.245 8.512 -0.267 RESID 18 (K): N 121.316 121.316 119.338 1.978 RESID 18 (K): HA 3.896 3.896 3.989 -0.093 RESID 18 (K): CA 60.212 60.212 58.844 1.368 RESID 18 (K): CB 31.447 31.447 32.105 -0.658 RESID 18 (K): H 8.768 8.768 7.876 0.892 RESID 19 (K): N 119.130 119.130 119.221 -0.091 RESID 19 (K): HA 4.033 4.033 3.895 0.138 RESID 19 (K): CB 31.579 31.579 31.611 -0.032 RESID 19 (K): H 8.070 8.070 7.749 0.321 RESID 20 (Q): N 118.825 118.825 118.888 -0.063 RESID 20 (Q): HA 4.078 4.078 4.084 -0.006 RESID 20 (Q): CA 58.100 58.100 58.592 -0.492 RESID 20 (Q): CB 27.577 27.577 27.790 -0.213 RESID 20 (Q): H 7.893 7.893 8.209 -0.316 RESID 21 (C): N 120.856 120.856 119.151 1.705 RESID 21 (C): HA 4.232 4.232 4.173 0.059 RESID 21 (C): CA 59.017 59.017 61.975 -2.958 RESID 21 (C): CB 36.741 36.741 25.964 10.777 RESID 21 (C): H 7.992 7.992 7.404 0.588 RESID 22 (M): N 121.200 121.200 120.041 1.159 RESID 22 (M): HA 4.290 4.290 4.057 0.233 RESID 22 (M): CA 56.986 56.986 58.234 -1.248 RESID 22 (M): CB 30.725 30.725 31.732 -1.007 RESID 22 (M): H 8.673 8.673 8.337 0.336 RESID 23 (K): N 120.853 120.853 118.744 2.109 RESID 23 (K): HA 4.190 4.190 4.111 0.079 RESID 23 (K): CA 58.745 58.745 59.260 -0.515 RESID 23 (K): CB 31.720 31.720 32.246 -0.526 RESID 23 (K): H 8.128 8.128 8.331 -0.203 RESID 24 (G): N 104.975 104.975 106.724 -1.749 RESID 24 (G): CA 45.441 45.441 46.909 -1.468 RESID 24 (G): H 7.895 7.895 8.045 -0.150 RESID 25 (C): N 119.579 119.579 120.056 -0.477 RESID 25 (C): HA 4.488 4.488 4.548 -0.060 RESID 25 (C): CA 56.480 56.480 58.839 -2.359 RESID 25 (C): CB 40.435 40.435 25.492 14.943 RESID 25 (C): H 7.862 7.862 7.825 0.037 RESID 26 (R): N 121.480 121.480 119.095 2.385 RESID 26 (R): HA 4.290 4.290 4.305 -0.015 RESID 26 (R): CA 56.637 56.637 57.251 -0.614 RESID 26 (R): CB 30.129 30.129 30.170 -0.041 RESID 26 (R): H 8.298 8.298 7.954 0.344 RESID 27 (Y): N 119.050 119.050 119.108 -0.058 RESID 27 (Y): HA 4.749 4.749 4.347 0.402 RESID 27 (Y): CB 38.326 38.326 38.399 -0.073 RESID 27 (Y): H 8.016 8.016 7.767 0.249 N HA C CA CB H RESID 3 (D): 4.836 0.040 ----- -2.152 0.118 -0.169 RESID 4 (R): 0.668 -0.014 ----- 0.043 0.717 0.078 RESID 5 (C): -0.339 0.369 ----- -5.160 11.451 -0.069 RESID 6 (E): 1.488 0.055 ----- 0.401 -0.983 0.857 RESID 7 (R): -0.474 0.033 ----- -2.301 -0.861 0.069 RESID 8 (M): 0.302 0.104 ----- -1.079 -0.710 0.353 RESID 9 (C): -0.890 0.656 ----- -4.888 12.629 -0.110 RESID 10 (Q): -1.701 0.087 ----- -1.688 -1.036 -0.303 RESID 11 (R): -2.216 0.283 ----- 0.881 -0.974 -0.076 RESID 12 (Y): 0.488 -0.085 ----- 1.225 -0.131 -0.007 RESID 13 (H): ----- ----- ----- ----- -1.077 ----- RESID 14 (D): 2.658 -0.048 ----- ----- -0.306 0.500 RESID 15 (R): 2.215 -0.022 ----- 1.016 -0.464 0.180 RESID 16 (R): 0.641 0.003 ----- -0.408 -0.894 0.735 RESID 17 (E): 1.199 -0.036 ----- -0.348 0.391 -0.267 RESID 18 (K): 1.978 -0.093 ----- 1.368 -0.658 0.892 RESID 19 (K): -0.091 0.138 ----- ----- -0.032 0.321 RESID 20 (Q): -0.063 -0.006 ----- -0.492 -0.213 -0.316 RESID 21 (C): 1.705 0.059 ----- -2.958 10.777 0.588 RESID 22 (M): 1.159 0.233 ----- -1.248 -1.007 0.336 RESID 23 (K): 2.109 0.079 ----- -0.515 -0.526 -0.203 RESID 24 (G): -1.749 ----- ----- -1.468 ----- -0.150 RESID 25 (C): -0.477 -0.060 ----- -2.359 14.943 0.037 RESID 26 (R): 2.385 -0.015 ----- -0.614 -0.041 0.344 RESID 27 (Y): -0.058 0.402 ----- ----- -0.073 0.249 DATA CS_STAT_INFO N RMS: 1.717 ppm Count: 24 Average Difference: -0.657 +/- 1.620 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 26 Average Difference: -0.111 +/- 0.186 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: 2.059 ppm Count: 21 Average Difference: 1.083 +/- 1.794 ppm DATA CS_STAT_INFO CB RMS: 5.056 ppm Count: 25 Average Difference: -1.648 +/- 4.878 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 24 Average Difference: -0.161 +/- 0.360 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.711 0.045 RESID 2 (D): CB 40.936 40.936 42.733 -1.797 RESID 3 (D): N 123.145 123.145 121.039 2.106 RESID 3 (D): HA 4.726 4.726 4.547 0.179 RESID 3 (D): CA 53.812 53.812 55.579 -1.767 RESID 3 (D): CB 40.848 40.848 41.126 -0.278 RESID 3 (D): H 8.502 8.502 8.551 -0.049 RESID 4 (R): N 121.446 121.446 119.886 1.560 RESID 4 (R): HA 4.043 4.043 4.000 0.043 RESID 4 (R): CA 58.945 58.945 59.116 -0.171 RESID 4 (R): CB 29.658 29.658 29.901 -0.243 RESID 4 (R): H 8.524 8.524 8.456 0.068 RESID 5 (C): N 118.368 118.368 116.886 1.482 RESID 5 (C): HA 4.675 4.675 4.255 0.420 RESID 5 (C): CA 56.737 56.737 61.986 -5.249 RESID 5 (C): CB 36.976 36.976 26.256 10.720 RESID 5 (C): H 8.465 8.465 7.807 0.658 RESID 6 (E): N 121.562 121.562 119.621 1.941 RESID 6 (E): HA 4.009 4.009 3.957 0.052 RESID 6 (E): CA 59.515 59.515 59.622 -0.107 RESID 6 (E): CB 28.445 28.445 29.068 -0.623 RESID 6 (E): H 8.501 8.501 8.244 0.257 RESID 7 (R): N 117.167 117.167 118.039 -0.872 RESID 7 (R): HA 4.131 4.131 4.018 0.113 RESID 7 (R): CA 56.178 56.178 58.572 -2.394 RESID 7 (R): CB 29.463 29.463 30.230 -0.767 RESID 7 (R): H 8.073 8.073 7.958 0.115 RESID 8 (M): N 118.916 118.916 118.155 0.761 RESID 8 (M): HA 4.325 4.325 4.276 0.049 RESID 8 (M): CA 57.991 57.991 58.376 -0.385 RESID 8 (M): CB 32.167 32.167 32.546 -0.379 RESID 8 (M): H 8.120 8.120 7.648 0.472 RESID 9 (C): N 114.907 114.907 116.177 -1.270 RESID 9 (C): HA 5.170 5.170 4.497 0.673 RESID 9 (C): CA 53.529 53.529 58.504 -4.975 RESID 9 (C): CB 37.987 37.987 25.255 12.732 RESID 9 (C): H 8.136 8.136 8.261 -0.125 RESID 10 (Q): N 120.125 120.125 122.139 -2.014 RESID 10 (Q): HA 4.117 4.117 3.985 0.132 RESID 10 (Q): CA 57.534 57.534 58.021 -0.487 RESID 10 (Q): CB 27.501 27.501 28.041 -0.540 RESID 10 (Q): H 7.736 7.736 7.823 -0.087 RESID 11 (R): N 114.823 114.823 117.441 -2.618 RESID 11 (R): HA 4.125 4.125 3.968 0.157 RESID 11 (R): CA 58.646 58.646 57.662 0.984 RESID 11 (R): CB 28.634 28.634 29.756 -1.122 RESID 11 (R): H 7.679 7.679 7.821 -0.142 RESID 12 (Y): N 119.718 119.718 119.373 0.345 RESID 12 (Y): HA 4.574 4.574 4.569 0.005 RESID 12 (Y): CA 57.663 57.663 56.549 1.114 RESID 12 (Y): CB 37.055 37.055 37.043 0.012 RESID 12 (Y): H 7.405 7.405 7.278 0.127 RESID 13 (H): CB 28.878 28.878 30.099 -1.221 RESID 14 (D): N 121.456 121.456 119.070 2.386 RESID 14 (D): HA 4.770 4.770 4.957 -0.187 RESID 14 (D): CB 42.593 42.593 44.083 -1.490 RESID 14 (D): H 8.501 8.501 7.995 0.506 RESID 15 (R): N 126.394 126.394 124.049 2.345 RESID 15 (R): HA 4.014 4.014 3.938 0.076 RESID 15 (R): CA 59.230 59.230 59.066 0.163 RESID 15 (R): CB 29.636 29.636 30.009 -0.373 RESID 15 (R): H 8.975 8.975 8.787 0.188 RESID 16 (R): N 120.362 120.362 119.562 0.800 RESID 16 (R): HA 4.102 4.102 4.116 -0.014 RESID 16 (R): CA 59.020 59.020 59.183 -0.163 RESID 16 (R): CB 28.892 28.892 29.548 -0.656 RESID 16 (R): H 8.436 8.436 8.495 -0.059 RESID 17 (E): N 120.565 120.565 118.923 1.642 RESID 17 (E): HA 3.912 3.912 3.995 -0.083 RESID 17 (E): CA 58.624 58.624 58.743 -0.119 RESID 17 (E): CB 29.234 29.234 28.643 0.591 RESID 17 (E): H 8.245 8.245 8.501 -0.256 RESID 18 (K): N 121.316 121.316 119.775 1.541 RESID 18 (K): HA 3.896 3.896 3.969 -0.073 RESID 18 (K): CA 60.212 60.212 58.871 1.341 RESID 18 (K): CB 31.447 31.447 32.142 -0.695 RESID 18 (K): H 8.768 8.768 7.949 0.819 RESID 19 (K): N 119.130 119.130 119.754 -0.624 RESID 19 (K): HA 4.033 4.033 3.925 0.108 RESID 19 (K): CB 31.579 31.579 31.568 0.011 RESID 19 (K): H 8.070 8.070 7.718 0.352 RESID 20 (Q): N 118.825 118.825 118.317 0.508 RESID 20 (Q): HA 4.078 4.078 4.043 0.035 RESID 20 (Q): CA 58.100 58.100 58.680 -0.580 RESID 20 (Q): CB 27.577 27.577 27.835 -0.258 RESID 20 (Q): H 7.893 7.893 8.215 -0.322 RESID 21 (C): N 120.856 120.856 120.104 0.752 RESID 21 (C): HA 4.232 4.232 4.142 0.090 RESID 21 (C): CA 59.017 59.017 62.202 -3.185 RESID 21 (C): CB 36.741 36.741 26.165 10.576 RESID 21 (C): H 7.992 7.992 7.408 0.584 RESID 22 (M): N 121.200 121.200 119.502 1.698 RESID 22 (M): HA 4.290 4.290 4.069 0.221 RESID 22 (M): CA 56.986 56.986 58.439 -1.453 RESID 22 (M): CB 30.725 30.725 31.830 -1.105 RESID 22 (M): H 8.673 8.673 8.281 0.392 RESID 23 (K): N 120.853 120.853 117.178 3.675 RESID 23 (K): HA 4.190 4.190 4.142 0.048 RESID 23 (K): CA 58.745 58.745 58.980 -0.235 RESID 23 (K): CB 31.720 31.720 32.465 -0.745 RESID 23 (K): H 8.128 8.128 8.119 0.009 RESID 24 (G): N 104.975 104.975 107.368 -2.393 RESID 24 (G): CA 45.441 45.441 46.602 -1.161 RESID 24 (G): H 7.895 7.895 7.997 -0.102 RESID 25 (C): N 119.579 119.579 119.131 0.448 RESID 25 (C): HA 4.488 4.488 4.544 -0.056 RESID 25 (C): CA 56.480 56.480 58.081 -1.601 RESID 25 (C): CB 40.435 40.435 25.404 15.031 RESID 25 (C): H 7.862 7.862 7.612 0.250 RESID 26 (R): N 121.480 121.480 119.968 1.512 RESID 26 (R): HA 4.290 4.290 4.323 -0.033 RESID 26 (R): CA 56.637 56.637 56.794 -0.157 RESID 26 (R): CB 30.129 30.129 30.243 -0.114 RESID 26 (R): H 8.298 8.298 7.675 0.623 RESID 27 (Y): N 119.050 119.050 118.598 0.452 RESID 27 (Y): HA 4.749 4.749 4.425 0.324 RESID 27 (Y): CB 38.326 38.326 38.837 -0.510 RESID 27 (Y): H 8.016 8.016 7.789 0.227 N HA C CA CB H RESID 3 (D): 2.106 0.179 ----- -1.767 -0.278 -0.049 RESID 4 (R): 1.560 0.043 ----- -0.171 -0.243 0.068 RESID 5 (C): 1.482 0.420 ----- -5.249 10.720 0.658 RESID 6 (E): 1.941 0.052 ----- -0.107 -0.623 0.257 RESID 7 (R): -0.872 0.113 ----- -2.394 -0.767 0.115 RESID 8 (M): 0.761 0.049 ----- -0.385 -0.379 0.472 RESID 9 (C): -1.270 0.673 ----- -4.975 12.732 -0.125 RESID 10 (Q): -2.014 0.132 ----- -0.487 -0.540 -0.087 RESID 11 (R): -2.618 0.157 ----- 0.984 -1.122 -0.142 RESID 12 (Y): 0.345 0.005 ----- 1.114 0.012 0.127 RESID 13 (H): ----- ----- ----- ----- -1.221 ----- RESID 14 (D): 2.386 -0.187 ----- ----- -1.490 0.506 RESID 15 (R): 2.345 0.076 ----- 0.163 -0.373 0.188 RESID 16 (R): 0.800 -0.014 ----- -0.163 -0.656 -0.059 RESID 17 (E): 1.642 -0.083 ----- -0.119 0.591 -0.256 RESID 18 (K): 1.541 -0.073 ----- 1.341 -0.695 0.819 RESID 19 (K): -0.624 0.108 ----- ----- 0.011 0.352 RESID 20 (Q): 0.508 0.035 ----- -0.580 -0.258 -0.322 RESID 21 (C): 0.752 0.090 ----- -3.185 10.576 0.584 RESID 22 (M): 1.698 0.221 ----- -1.453 -1.105 0.392 RESID 23 (K): 3.675 0.048 ----- -0.235 -0.745 0.009 RESID 24 (G): -2.393 ----- ----- -1.161 ----- -0.102 RESID 25 (C): 0.448 -0.056 ----- -1.601 15.031 0.250 RESID 26 (R): 1.512 -0.033 ----- -0.157 -0.114 0.623 RESID 27 (Y): 0.452 0.324 ----- ----- -0.510 0.227 DATA CS_STAT_INFO N RMS: 1.705 ppm Count: 24 Average Difference: -0.673 +/- 1.600 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 26 Average Difference: -0.106 +/- 0.178 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: 1.979 ppm Count: 21 Average Difference: 0.980 +/- 1.762 ppm DATA CS_STAT_INFO CB RMS: 5.012 ppm Count: 25 Average Difference: -1.470 +/- 4.891 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 24 Average Difference: -0.188 +/- 0.311 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.880 -0.124 RESID 2 (D): CB 40.936 40.936 41.824 -0.888 RESID 3 (D): N 123.145 123.145 119.546 3.599 RESID 3 (D): HA 4.726 4.726 4.709 0.017 RESID 3 (D): CA 53.812 53.812 54.291 -0.479 RESID 3 (D): CB 40.848 40.848 42.021 -1.173 RESID 3 (D): H 8.502 8.502 8.105 0.397 RESID 4 (R): N 121.446 121.446 120.425 1.021 RESID 4 (R): HA 4.043 4.043 4.122 -0.079 RESID 4 (R): CA 58.945 58.945 58.799 0.146 RESID 4 (R): CB 29.658 29.658 29.329 0.329 RESID 4 (R): H 8.524 8.524 8.428 0.096 RESID 5 (C): N 118.368 118.368 119.760 -1.392 RESID 5 (C): HA 4.675 4.675 4.255 0.420 RESID 5 (C): CA 56.737 56.737 62.642 -5.905 RESID 5 (C): CB 36.976 36.976 25.891 11.085 RESID 5 (C): H 8.465 8.465 8.450 0.015 RESID 6 (E): N 121.562 121.562 119.661 1.901 RESID 6 (E): HA 4.009 4.009 3.845 0.164 RESID 6 (E): CA 59.515 59.515 59.808 -0.293 RESID 6 (E): CB 28.445 28.445 29.211 -0.766 RESID 6 (E): H 8.501 8.501 8.434 0.067 RESID 7 (R): N 117.167 117.167 118.247 -1.080 RESID 7 (R): HA 4.131 4.131 4.040 0.091 RESID 7 (R): CA 56.178 56.178 58.713 -2.535 RESID 7 (R): CB 29.463 29.463 29.998 -0.535 RESID 7 (R): H 8.073 8.073 7.844 0.229 RESID 8 (M): N 118.916 118.916 118.358 0.558 RESID 8 (M): HA 4.325 4.325 4.147 0.178 RESID 8 (M): CA 57.991 57.991 59.143 -1.152 RESID 8 (M): CB 32.167 32.167 32.659 -0.492 RESID 8 (M): H 8.120 8.120 7.864 0.256 RESID 9 (C): N 114.907 114.907 117.426 -2.519 RESID 9 (C): HA 5.170 5.170 4.565 0.605 RESID 9 (C): CA 53.529 53.529 60.775 -7.246 RESID 9 (C): CB 37.987 37.987 25.115 12.872 RESID 9 (C): H 8.136 8.136 8.576 -0.440 RESID 10 (Q): N 120.125 120.125 120.639 -0.514 RESID 10 (Q): HA 4.117 4.117 4.023 0.094 RESID 10 (Q): CA 57.534 57.534 58.445 -0.911 RESID 10 (Q): CB 27.501 27.501 28.257 -0.756 RESID 10 (Q): H 7.736 7.736 8.000 -0.264 RESID 11 (R): N 114.823 114.823 117.585 -2.762 RESID 11 (R): HA 4.125 4.125 4.014 0.111 RESID 11 (R): CA 58.646 58.646 57.727 0.919 RESID 11 (R): CB 28.634 28.634 29.840 -1.206 RESID 11 (R): H 7.679 7.679 7.398 0.281 RESID 12 (Y): N 119.718 119.718 119.134 0.584 RESID 12 (Y): HA 4.574 4.574 4.656 -0.082 RESID 12 (Y): CA 57.663 57.663 55.605 2.058 RESID 12 (Y): CB 37.055 37.055 36.870 0.185 RESID 12 (Y): H 7.405 7.405 7.634 -0.229 RESID 13 (H): CB 28.878 28.878 28.325 0.553 RESID 14 (D): N 121.456 121.456 120.977 0.479 RESID 14 (D): HA 4.770 4.770 4.739 0.031 RESID 14 (D): CB 42.593 42.593 43.311 -0.718 RESID 14 (D): H 8.501 8.501 8.139 0.362 RESID 15 (R): N 126.394 126.394 124.592 1.802 RESID 15 (R): HA 4.014 4.014 3.961 0.053 RESID 15 (R): CA 59.230 59.230 59.084 0.146 RESID 15 (R): CB 29.636 29.636 30.304 -0.668 RESID 15 (R): H 8.975 8.975 8.798 0.177 RESID 16 (R): N 120.362 120.362 119.747 0.615 RESID 16 (R): HA 4.102 4.102 4.105 -0.003 RESID 16 (R): CA 59.020 59.020 59.260 -0.240 RESID 16 (R): CB 28.892 28.892 29.565 -0.673 RESID 16 (R): H 8.436 8.436 8.540 -0.104 RESID 17 (E): N 120.565 120.565 119.368 1.197 RESID 17 (E): HA 3.912 3.912 3.958 -0.046 RESID 17 (E): CA 58.624 58.624 59.016 -0.392 RESID 17 (E): CB 29.234 29.234 28.841 0.393 RESID 17 (E): H 8.245 8.245 8.519 -0.274 RESID 18 (K): N 121.316 121.316 119.638 1.678 RESID 18 (K): HA 3.896 3.896 4.005 -0.109 RESID 18 (K): CA 60.212 60.212 59.459 0.753 RESID 18 (K): CB 31.447 31.447 32.278 -0.831 RESID 18 (K): H 8.768 8.768 7.866 0.902 RESID 19 (K): N 119.130 119.130 119.128 0.002 RESID 19 (K): HA 4.033 4.033 3.829 0.204 RESID 19 (K): CB 31.579 31.579 31.974 -0.395 RESID 19 (K): H 8.070 8.070 7.742 0.328 RESID 20 (Q): N 118.825 118.825 118.220 0.605 RESID 20 (Q): HA 4.078 4.078 4.036 0.042 RESID 20 (Q): CA 58.100 58.100 58.782 -0.682 RESID 20 (Q): CB 27.577 27.577 28.268 -0.691 RESID 20 (Q): H 7.893 7.893 8.159 -0.266 RESID 21 (C): N 120.856 120.856 118.987 1.869 RESID 21 (C): HA 4.232 4.232 4.097 0.135 RESID 21 (C): CA 59.017 59.017 62.348 -3.331 RESID 21 (C): CB 36.741 36.741 26.325 10.416 RESID 21 (C): H 7.992 7.992 7.513 0.479 RESID 22 (M): N 121.200 121.200 119.259 1.941 RESID 22 (M): HA 4.290 4.290 4.056 0.234 RESID 22 (M): CA 56.986 56.986 58.337 -1.351 RESID 22 (M): CB 30.725 30.725 31.700 -0.975 RESID 22 (M): H 8.673 8.673 8.612 0.061 RESID 23 (K): N 120.853 120.853 118.124 2.729 RESID 23 (K): HA 4.190 4.190 4.125 0.065 RESID 23 (K): CA 58.745 58.745 59.121 -0.376 RESID 23 (K): CB 31.720 31.720 32.224 -0.504 RESID 23 (K): H 8.128 8.128 8.368 -0.240 RESID 24 (G): N 104.975 104.975 107.633 -2.658 RESID 24 (G): CA 45.441 45.441 46.945 -1.504 RESID 24 (G): H 7.895 7.895 7.969 -0.074 RESID 25 (C): N 119.579 119.579 120.163 -0.584 RESID 25 (C): HA 4.488 4.488 4.792 -0.304 RESID 25 (C): CA 56.480 56.480 57.843 -1.363 RESID 25 (C): CB 40.435 40.435 25.582 14.853 RESID 25 (C): H 7.862 7.862 7.815 0.047 RESID 26 (R): N 121.480 121.480 120.896 0.584 RESID 26 (R): HA 4.290 4.290 4.068 0.222 RESID 26 (R): CA 56.637 56.637 57.185 -0.548 RESID 26 (R): CB 30.129 30.129 30.123 0.005 RESID 26 (R): H 8.298 8.298 7.465 0.834 RESID 27 (Y): N 119.050 119.050 116.929 2.121 RESID 27 (Y): HA 4.749 4.749 4.639 0.110 RESID 27 (Y): CB 38.326 38.326 38.980 -0.654 RESID 27 (Y): H 8.016 8.016 7.473 0.543 N HA C CA CB H RESID 3 (D): 3.599 0.017 ----- -0.479 -1.173 0.397 RESID 4 (R): 1.021 -0.079 ----- 0.146 0.329 0.096 RESID 5 (C): -1.392 0.420 ----- -5.905 11.085 0.015 RESID 6 (E): 1.901 0.164 ----- -0.293 -0.766 0.067 RESID 7 (R): -1.080 0.091 ----- -2.535 -0.535 0.229 RESID 8 (M): 0.558 0.178 ----- -1.152 -0.492 0.256 RESID 9 (C): -2.519 0.605 ----- -7.246 12.872 -0.440 RESID 10 (Q): -0.514 0.094 ----- -0.911 -0.756 -0.264 RESID 11 (R): -2.762 0.111 ----- 0.919 -1.206 0.281 RESID 12 (Y): 0.584 -0.082 ----- 2.058 0.185 -0.229 RESID 13 (H): ----- ----- ----- ----- 0.553 ----- RESID 14 (D): 0.479 0.031 ----- ----- -0.718 0.362 RESID 15 (R): 1.802 0.053 ----- 0.146 -0.668 0.177 RESID 16 (R): 0.615 -0.003 ----- -0.240 -0.673 -0.104 RESID 17 (E): 1.197 -0.046 ----- -0.392 0.393 -0.274 RESID 18 (K): 1.678 -0.109 ----- 0.753 -0.831 0.902 RESID 19 (K): 0.002 0.204 ----- ----- -0.395 0.328 RESID 20 (Q): 0.605 0.042 ----- -0.682 -0.691 -0.266 RESID 21 (C): 1.869 0.135 ----- -3.331 10.416 0.479 RESID 22 (M): 1.941 0.234 ----- -1.351 -0.975 0.061 RESID 23 (K): 2.729 0.065 ----- -0.376 -0.504 -0.240 RESID 24 (G): -2.658 ----- ----- -1.504 ----- -0.074 RESID 25 (C): -0.584 -0.304 ----- -1.363 14.853 0.047 RESID 26 (R): 0.584 0.222 ----- -0.548 0.005 0.834 RESID 27 (Y): 2.121 0.110 ----- ----- -0.654 0.543 DATA CS_STAT_INFO N RMS: 1.720 ppm Count: 24 Average Difference: -0.491 +/- 1.684 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 26 Average Difference: -0.090 +/- 0.181 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: 2.392 ppm Count: 21 Average Difference: 1.157 +/- 2.145 ppm DATA CS_STAT_INFO CB RMS: 5.012 ppm Count: 25 Average Difference: -1.551 +/- 4.864 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 24 Average Difference: -0.133 +/- 0.348 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.645 0.111 RESID 2 (D): CB 40.936 40.936 40.423 0.513 RESID 3 (D): N 123.145 123.145 123.420 -0.275 RESID 3 (D): HA 4.726 4.726 4.737 -0.011 RESID 3 (D): CA 53.812 53.812 52.645 1.167 RESID 3 (D): CB 40.848 40.848 39.369 1.479 RESID 3 (D): H 8.502 8.502 8.109 0.393 RESID 4 (R): N 121.446 121.446 120.396 1.050 RESID 4 (R): HA 4.043 4.043 4.072 -0.029 RESID 4 (R): CA 58.945 58.945 58.550 0.396 RESID 4 (R): CB 29.658 29.658 29.302 0.356 RESID 4 (R): H 8.524 8.524 7.946 0.578 RESID 5 (C): N 118.368 118.368 117.879 0.489 RESID 5 (C): HA 4.675 4.675 4.158 0.517 RESID 5 (C): CA 56.737 56.737 62.971 -6.234 RESID 5 (C): CB 36.976 36.976 26.074 10.902 RESID 5 (C): H 8.465 8.465 8.730 -0.265 RESID 6 (E): N 121.562 121.562 118.872 2.690 RESID 6 (E): HA 4.009 4.009 3.918 0.091 RESID 6 (E): CA 59.515 59.515 59.789 -0.274 RESID 6 (E): CB 28.445 28.445 29.178 -0.733 RESID 6 (E): H 8.501 8.501 8.542 -0.041 RESID 7 (R): N 117.167 117.167 119.195 -2.028 RESID 7 (R): HA 4.131 4.131 4.046 0.085 RESID 7 (R): CA 56.178 56.178 58.724 -2.546 RESID 7 (R): CB 29.463 29.463 30.102 -0.638 RESID 7 (R): H 8.073 8.073 7.917 0.156 RESID 8 (M): N 118.916 118.916 118.956 -0.040 RESID 8 (M): HA 4.325 4.325 4.236 0.089 RESID 8 (M): CA 57.991 57.991 58.456 -0.465 RESID 8 (M): CB 32.167 32.167 32.404 -0.237 RESID 8 (M): H 8.120 8.120 8.129 -0.009 RESID 9 (C): N 114.907 114.907 115.582 -0.675 RESID 9 (C): HA 5.170 5.170 4.201 0.969 RESID 9 (C): CA 53.529 53.529 59.631 -6.102 RESID 9 (C): CB 37.987 37.987 25.134 12.853 RESID 9 (C): H 8.136 8.136 8.507 -0.371 RESID 10 (Q): N 120.125 120.125 121.524 -1.399 RESID 10 (Q): HA 4.117 4.117 3.783 0.334 RESID 10 (Q): CA 57.534 57.534 58.028 -0.494 RESID 10 (Q): CB 27.501 27.501 28.252 -0.751 RESID 10 (Q): H 7.736 7.736 7.798 -0.062 RESID 11 (R): N 114.823 114.823 117.234 -2.411 RESID 11 (R): HA 4.125 4.125 3.934 0.191 RESID 11 (R): CA 58.646 58.646 58.302 0.344 RESID 11 (R): CB 28.634 28.634 29.581 -0.947 RESID 11 (R): H 7.679 7.679 7.291 0.388 RESID 12 (Y): N 119.718 119.718 116.891 2.827 RESID 12 (Y): HA 4.574 4.574 4.381 0.193 RESID 12 (Y): CA 57.663 57.663 59.215 -1.552 RESID 12 (Y): CB 37.055 37.055 38.659 -1.604 RESID 12 (Y): H 7.405 7.405 7.127 0.278 RESID 13 (H): CB 28.878 28.878 28.165 0.713 RESID 14 (D): N 121.456 121.456 118.435 3.021 RESID 14 (D): HA 4.770 4.770 5.040 -0.270 RESID 14 (D): CB 42.593 42.593 43.175 -0.582 RESID 14 (D): H 8.501 8.501 8.182 0.319 RESID 15 (R): N 126.394 126.394 124.996 1.398 RESID 15 (R): HA 4.014 4.014 3.963 0.051 RESID 15 (R): CA 59.230 59.230 59.247 -0.017 RESID 15 (R): CB 29.636 29.636 30.149 -0.513 RESID 15 (R): H 8.975 8.975 8.848 0.127 RESID 16 (R): N 120.362 120.362 119.820 0.542 RESID 16 (R): HA 4.102 4.102 4.117 -0.015 RESID 16 (R): CA 59.020 59.020 59.354 -0.334 RESID 16 (R): CB 28.892 28.892 29.547 -0.655 RESID 16 (R): H 8.436 8.436 8.602 -0.166 RESID 17 (E): N 120.565 120.565 118.690 1.875 RESID 17 (E): HA 3.912 3.912 3.938 -0.026 RESID 17 (E): CA 58.624 58.624 58.833 -0.209 RESID 17 (E): CB 29.234 29.234 28.629 0.605 RESID 17 (E): H 8.245 8.245 8.446 -0.201 RESID 18 (K): N 121.316 121.316 119.738 1.578 RESID 18 (K): HA 3.896 3.896 4.014 -0.118 RESID 18 (K): CA 60.212 60.212 59.195 1.017 RESID 18 (K): CB 31.447 31.447 32.211 -0.764 RESID 18 (K): H 8.768 8.768 8.132 0.636 RESID 19 (K): N 119.130 119.130 119.683 -0.553 RESID 19 (K): HA 4.033 4.033 3.932 0.101 RESID 19 (K): CB 31.579 31.579 31.766 -0.187 RESID 19 (K): H 8.070 8.070 7.623 0.447 RESID 20 (Q): N 118.825 118.825 118.154 0.671 RESID 20 (Q): HA 4.078 4.078 4.048 0.030 RESID 20 (Q): CA 58.100 58.100 58.580 -0.480 RESID 20 (Q): CB 27.577 27.577 28.071 -0.494 RESID 20 (Q): H 7.893 7.893 8.251 -0.358 RESID 21 (C): N 120.856 120.856 120.369 0.487 RESID 21 (C): HA 4.232 4.232 4.163 0.069 RESID 21 (C): CA 59.017 59.017 62.410 -3.393 RESID 21 (C): CB 36.741 36.741 26.191 10.550 RESID 21 (C): H 7.992 7.992 7.540 0.452 RESID 22 (M): N 121.200 121.200 119.849 1.351 RESID 22 (M): HA 4.290 4.290 4.098 0.192 RESID 22 (M): CA 56.986 56.986 58.456 -1.470 RESID 22 (M): CB 30.725 30.725 31.798 -1.073 RESID 22 (M): H 8.673 8.673 8.402 0.271 RESID 23 (K): N 120.853 120.853 118.013 2.840 RESID 23 (K): HA 4.190 4.190 4.160 0.030 RESID 23 (K): CA 58.745 58.745 59.135 -0.390 RESID 23 (K): CB 31.720 31.720 32.289 -0.569 RESID 23 (K): H 8.128 8.128 8.188 -0.060 RESID 24 (G): N 104.975 104.975 107.520 -2.545 RESID 24 (G): CA 45.441 45.441 46.910 -1.469 RESID 24 (G): H 7.895 7.895 8.236 -0.341 RESID 25 (C): N 119.579 119.579 118.387 1.192 RESID 25 (C): HA 4.488 4.488 4.488 0.000 RESID 25 (C): CA 56.480 56.480 58.379 -1.899 RESID 25 (C): CB 40.435 40.435 25.336 15.099 RESID 25 (C): H 7.862 7.862 7.907 -0.045 RESID 26 (R): N 121.480 121.480 119.254 2.226 RESID 26 (R): HA 4.290 4.290 4.302 -0.012 RESID 26 (R): CA 56.637 56.637 56.306 0.331 RESID 26 (R): CB 30.129 30.129 30.286 -0.157 RESID 26 (R): H 8.298 8.298 7.559 0.739 RESID 27 (Y): N 119.050 119.050 120.647 -1.597 RESID 27 (Y): HA 4.749 4.749 4.497 0.252 RESID 27 (Y): CB 38.326 38.326 36.810 1.516 RESID 27 (Y): H 8.016 8.016 7.686 0.330 N HA C CA CB H RESID 3 (D): -0.275 -0.011 ----- 1.167 1.479 0.393 RESID 4 (R): 1.050 -0.029 ----- 0.396 0.356 0.578 RESID 5 (C): 0.489 0.517 ----- -6.234 10.902 -0.265 RESID 6 (E): 2.690 0.091 ----- -0.274 -0.733 -0.041 RESID 7 (R): -2.028 0.085 ----- -2.546 -0.638 0.156 RESID 8 (M): -0.040 0.089 ----- -0.465 -0.237 -0.009 RESID 9 (C): -0.675 0.969 ----- -6.102 12.853 -0.371 RESID 10 (Q): -1.399 0.334 ----- -0.494 -0.751 -0.062 RESID 11 (R): -2.411 0.191 ----- 0.344 -0.947 0.388 RESID 12 (Y): 2.827 0.193 ----- -1.552 -1.604 0.278 RESID 13 (H): ----- ----- ----- ----- 0.713 ----- RESID 14 (D): 3.021 -0.270 ----- ----- -0.582 0.319 RESID 15 (R): 1.398 0.051 ----- -0.017 -0.513 0.127 RESID 16 (R): 0.542 -0.015 ----- -0.334 -0.655 -0.166 RESID 17 (E): 1.875 -0.026 ----- -0.209 0.605 -0.201 RESID 18 (K): 1.578 -0.118 ----- 1.017 -0.764 0.636 RESID 19 (K): -0.553 0.101 ----- ----- -0.187 0.447 RESID 20 (Q): 0.671 0.030 ----- -0.480 -0.494 -0.358 RESID 21 (C): 0.487 0.069 ----- -3.393 10.550 0.452 RESID 22 (M): 1.351 0.192 ----- -1.470 -1.073 0.271 RESID 23 (K): 2.840 0.030 ----- -0.390 -0.569 -0.060 RESID 24 (G): -2.545 ----- ----- -1.469 ----- -0.341 RESID 25 (C): 1.192 0.000 ----- -1.899 15.099 -0.045 RESID 26 (R): 2.226 -0.012 ----- 0.331 -0.157 0.739 RESID 27 (Y): -1.597 0.252 ----- ----- 1.516 0.330 DATA CS_STAT_INFO N RMS: 1.740 ppm Count: 24 Average Difference: -0.530 +/- 1.693 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 26 Average Difference: -0.128 +/- 0.233 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: 2.271 ppm Count: 21 Average Difference: 1.146 +/- 2.009 ppm DATA CS_STAT_INFO CB RMS: 5.050 ppm Count: 25 Average Difference: -1.787 +/- 4.820 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 24 Average Difference: -0.133 +/- 0.330 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.772 -0.016 RESID 2 (D): CB 40.936 40.936 42.022 -1.086 RESID 3 (D): N 123.145 123.145 119.686 3.459 RESID 3 (D): HA 4.726 4.726 4.435 0.291 RESID 3 (D): CA 53.812 53.812 55.952 -2.140 RESID 3 (D): CB 40.848 40.848 40.952 -0.103 RESID 3 (D): H 8.502 8.502 8.642 -0.140 RESID 4 (R): N 121.446 121.446 119.643 1.803 RESID 4 (R): HA 4.043 4.043 4.066 -0.023 RESID 4 (R): CA 58.945 58.945 59.147 -0.202 RESID 4 (R): CB 29.658 29.658 29.390 0.268 RESID 4 (R): H 8.524 8.524 8.061 0.463 RESID 5 (C): N 118.368 118.368 118.129 0.239 RESID 5 (C): HA 4.675 4.675 4.479 0.196 RESID 5 (C): CA 56.737 56.737 61.624 -4.887 RESID 5 (C): CB 36.976 36.976 25.983 10.992 RESID 5 (C): H 8.465 8.465 7.956 0.509 RESID 6 (E): N 121.562 121.562 120.109 1.453 RESID 6 (E): HA 4.009 4.009 3.939 0.070 RESID 6 (E): CA 59.515 59.515 59.702 -0.187 RESID 6 (E): CB 28.445 28.445 29.359 -0.914 RESID 6 (E): H 8.501 8.501 7.750 0.751 RESID 7 (R): N 117.167 117.167 119.230 -2.063 RESID 7 (R): HA 4.131 4.131 4.077 0.054 RESID 7 (R): CA 56.178 56.178 58.715 -2.537 RESID 7 (R): CB 29.463 29.463 29.990 -0.527 RESID 7 (R): H 8.073 8.073 8.028 0.045 RESID 8 (M): N 118.916 118.916 117.333 1.583 RESID 8 (M): HA 4.325 4.325 4.338 -0.013 RESID 8 (M): CA 57.991 57.991 58.582 -0.591 RESID 8 (M): CB 32.167 32.167 32.650 -0.483 RESID 8 (M): H 8.120 8.120 7.711 0.409 RESID 9 (C): N 114.907 114.907 117.482 -2.575 RESID 9 (C): HA 5.170 5.170 4.724 0.446 RESID 9 (C): CA 53.529 53.529 58.493 -4.964 RESID 9 (C): CB 37.987 37.987 25.380 12.607 RESID 9 (C): H 8.136 8.136 7.880 0.256 RESID 10 (Q): N 120.125 120.125 122.634 -2.509 RESID 10 (Q): HA 4.117 4.117 4.026 0.091 RESID 10 (Q): CA 57.534 57.534 58.579 -1.045 RESID 10 (Q): CB 27.501 27.501 28.195 -0.695 RESID 10 (Q): H 7.736 7.736 7.859 -0.123 RESID 11 (R): N 114.823 114.823 117.111 -2.288 RESID 11 (R): HA 4.125 4.125 4.005 0.120 RESID 11 (R): CA 58.646 58.646 57.821 0.825 RESID 11 (R): CB 28.634 28.634 29.805 -1.171 RESID 11 (R): H 7.679 7.679 7.804 -0.125 RESID 12 (Y): N 119.718 119.718 120.049 -0.331 RESID 12 (Y): HA 4.574 4.574 4.642 -0.068 RESID 12 (Y): CA 57.663 57.663 56.228 1.435 RESID 12 (Y): CB 37.055 37.055 37.455 -0.400 RESID 12 (Y): H 7.405 7.405 7.838 -0.433 RESID 13 (H): CB 28.878 28.878 28.317 0.561 RESID 14 (D): N 121.456 121.456 120.105 1.351 RESID 14 (D): HA 4.770 4.770 4.726 0.044 RESID 14 (D): CB 42.593 42.593 42.587 0.006 RESID 14 (D): H 8.501 8.501 8.074 0.427 RESID 15 (R): N 126.394 126.394 124.760 1.634 RESID 15 (R): HA 4.014 4.014 3.998 0.016 RESID 15 (R): CA 59.230 59.230 59.069 0.161 RESID 15 (R): CB 29.636 29.636 30.238 -0.602 RESID 15 (R): H 8.975 8.975 8.767 0.208 RESID 16 (R): N 120.362 120.362 119.584 0.778 RESID 16 (R): HA 4.102 4.102 4.080 0.022 RESID 16 (R): CA 59.020 59.020 59.343 -0.323 RESID 16 (R): CB 28.892 28.892 29.439 -0.547 RESID 16 (R): H 8.436 8.436 7.969 0.467 RESID 17 (E): N 120.565 120.565 118.760 1.805 RESID 17 (E): HA 3.912 3.912 3.976 -0.064 RESID 17 (E): CA 58.624 58.624 58.767 -0.143 RESID 17 (E): CB 29.234 29.234 28.586 0.648 RESID 17 (E): H 8.245 8.245 8.539 -0.294 RESID 18 (K): N 121.316 121.316 119.985 1.331 RESID 18 (K): HA 3.896 3.896 3.927 -0.031 RESID 18 (K): CA 60.212 60.212 59.351 0.861 RESID 18 (K): CB 31.447 31.447 32.296 -0.849 RESID 18 (K): H 8.768 8.768 7.929 0.839 RESID 19 (K): N 119.130 119.130 119.498 -0.368 RESID 19 (K): HA 4.033 4.033 3.845 0.188 RESID 19 (K): CB 31.579 31.579 31.941 -0.362 RESID 19 (K): H 8.070 8.070 7.611 0.459 RESID 20 (Q): N 118.825 118.825 117.955 0.870 RESID 20 (Q): HA 4.078 4.078 4.022 0.056 RESID 20 (Q): CA 58.100 58.100 58.725 -0.625 RESID 20 (Q): CB 27.577 27.577 28.174 -0.597 RESID 20 (Q): H 7.893 7.893 8.111 -0.218 RESID 21 (C): N 120.856 120.856 119.706 1.150 RESID 21 (C): HA 4.232 4.232 4.134 0.098 RESID 21 (C): CA 59.017 59.017 62.185 -3.168 RESID 21 (C): CB 36.741 36.741 26.178 10.563 RESID 21 (C): H 7.992 7.992 7.484 0.508 RESID 22 (M): N 121.200 121.200 119.419 1.781 RESID 22 (M): HA 4.290 4.290 4.103 0.187 RESID 22 (M): CA 56.986 56.986 58.448 -1.462 RESID 22 (M): CB 30.725 30.725 31.817 -1.092 RESID 22 (M): H 8.673 8.673 8.333 0.340 RESID 23 (K): N 120.853 120.853 118.047 2.806 RESID 23 (K): HA 4.190 4.190 4.119 0.071 RESID 23 (K): CA 58.745 58.745 59.298 -0.553 RESID 23 (K): CB 31.720 31.720 32.367 -0.647 RESID 23 (K): H 8.128 8.128 8.054 0.074 RESID 24 (G): N 104.975 104.975 106.615 -1.640 RESID 24 (G): CA 45.441 45.441 46.700 -1.259 RESID 24 (G): H 7.895 7.895 8.087 -0.192 RESID 25 (C): N 119.579 119.579 118.801 0.778 RESID 25 (C): HA 4.488 4.488 4.418 0.070 RESID 25 (C): CA 56.480 56.480 58.412 -1.932 RESID 25 (C): CB 40.435 40.435 25.600 14.835 RESID 25 (C): H 7.862 7.862 7.875 -0.013 RESID 26 (R): N 121.480 121.480 119.242 2.238 RESID 26 (R): HA 4.290 4.290 4.279 0.011 RESID 26 (R): CA 56.637 56.637 57.212 -0.574 RESID 26 (R): CB 30.129 30.129 29.966 0.163 RESID 26 (R): H 8.298 8.298 7.557 0.741 RESID 27 (Y): N 119.050 119.050 118.579 0.471 RESID 27 (Y): HA 4.749 4.749 4.373 0.376 RESID 27 (Y): CB 38.326 38.326 39.003 -0.677 RESID 27 (Y): H 8.016 8.016 7.854 0.162 N HA C CA CB H RESID 3 (D): 3.459 0.291 ----- -2.140 -0.103 -0.140 RESID 4 (R): 1.803 -0.023 ----- -0.202 0.268 0.463 RESID 5 (C): 0.239 0.196 ----- -4.887 10.992 0.509 RESID 6 (E): 1.453 0.070 ----- -0.187 -0.914 0.751 RESID 7 (R): -2.063 0.054 ----- -2.537 -0.527 0.045 RESID 8 (M): 1.583 -0.013 ----- -0.591 -0.483 0.409 RESID 9 (C): -2.575 0.446 ----- -4.964 12.607 0.256 RESID 10 (Q): -2.509 0.091 ----- -1.045 -0.695 -0.123 RESID 11 (R): -2.288 0.120 ----- 0.825 -1.171 -0.125 RESID 12 (Y): -0.331 -0.068 ----- 1.435 -0.400 -0.433 RESID 13 (H): ----- ----- ----- ----- 0.561 ----- RESID 14 (D): 1.351 0.044 ----- ----- 0.006 0.427 RESID 15 (R): 1.634 0.016 ----- 0.161 -0.602 0.208 RESID 16 (R): 0.778 0.022 ----- -0.323 -0.547 0.467 RESID 17 (E): 1.805 -0.064 ----- -0.143 0.648 -0.294 RESID 18 (K): 1.331 -0.031 ----- 0.861 -0.849 0.839 RESID 19 (K): -0.368 0.188 ----- ----- -0.362 0.459 RESID 20 (Q): 0.870 0.056 ----- -0.625 -0.597 -0.218 RESID 21 (C): 1.150 0.098 ----- -3.168 10.563 0.508 RESID 22 (M): 1.781 0.187 ----- -1.462 -1.092 0.340 RESID 23 (K): 2.806 0.071 ----- -0.553 -0.647 0.074 RESID 24 (G): -1.640 ----- ----- -1.259 ----- -0.192 RESID 25 (C): 0.778 0.070 ----- -1.932 14.835 -0.013 RESID 26 (R): 2.238 0.011 ----- -0.574 0.163 0.741 RESID 27 (Y): 0.471 0.376 ----- ----- -0.677 0.162 DATA CS_STAT_INFO N RMS: 1.760 ppm Count: 24 Average Difference: -0.573 +/- 1.700 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 26 Average Difference: -0.093 +/- 0.131 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: 1.990 ppm Count: 21 Average Difference: 1.110 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 4.983 ppm Count: 25 Average Difference: -1.596 +/- 4.818 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 24 Average Difference: -0.213 +/- 0.355 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.756 4.756 4.835 -0.079 RESID 2 (D): CB 40.936 40.936 41.589 -0.653 RESID 3 (D): N 123.145 123.145 119.556 3.589 RESID 3 (D): HA 4.726 4.726 4.592 0.134 RESID 3 (D): CA 53.812 53.812 53.855 -0.043 RESID 3 (D): CB 40.848 40.848 42.026 -1.177 RESID 3 (D): H 8.502 8.502 8.283 0.219 RESID 4 (R): N 121.446 121.446 121.558 -0.112 RESID 4 (R): HA 4.043 4.043 4.226 -0.183 RESID 4 (R): CA 58.945 58.945 58.730 0.215 RESID 4 (R): CB 29.658 29.658 30.288 -0.630 RESID 4 (R): H 8.524 8.524 8.688 -0.164 RESID 5 (C): N 118.368 118.368 117.600 0.768 RESID 5 (C): HA 4.675 4.675 4.395 0.280 RESID 5 (C): CA 56.737 56.737 61.078 -4.341 RESID 5 (C): CB 36.976 36.976 26.810 10.166 RESID 5 (C): H 8.465 8.465 8.495 -0.030 RESID 6 (E): N 121.562 121.562 118.849 2.713 RESID 6 (E): HA 4.009 4.009 4.020 -0.011 RESID 6 (E): CA 59.515 59.515 59.676 -0.161 RESID 6 (E): CB 28.445 28.445 28.966 -0.521 RESID 6 (E): H 8.501 8.501 8.381 0.120 RESID 7 (R): N 117.167 117.167 119.036 -1.869 RESID 7 (R): HA 4.131 4.131 4.106 0.025 RESID 7 (R): CA 56.178 56.178 58.765 -2.587 RESID 7 (R): CB 29.463 29.463 30.285 -0.822 RESID 7 (R): H 8.073 8.073 7.769 0.304 RESID 8 (M): N 118.916 118.916 117.338 1.578 RESID 8 (M): HA 4.325 4.325 4.260 0.065 RESID 8 (M): CA 57.991 57.991 58.789 -0.798 RESID 8 (M): CB 32.167 32.167 32.720 -0.553 RESID 8 (M): H 8.120 8.120 7.684 0.436 RESID 9 (C): N 114.907 114.907 117.227 -2.320 RESID 9 (C): HA 5.170 5.170 4.687 0.483 RESID 9 (C): CA 53.529 53.529 58.221 -4.692 RESID 9 (C): CB 37.987 37.987 25.120 12.867 RESID 9 (C): H 8.136 8.136 8.000 0.136 RESID 10 (Q): N 120.125 120.125 122.060 -1.935 RESID 10 (Q): HA 4.117 4.117 4.028 0.089 RESID 10 (Q): CA 57.534 57.534 58.638 -1.104 RESID 10 (Q): CB 27.501 27.501 28.547 -1.046 RESID 10 (Q): H 7.736 7.736 7.683 0.053 RESID 11 (R): N 114.823 114.823 116.804 -1.981 RESID 11 (R): HA 4.125 4.125 3.999 0.126 RESID 11 (R): CA 58.646 58.646 57.741 0.905 RESID 11 (R): CB 28.634 28.634 29.688 -1.054 RESID 11 (R): H 7.679 7.679 7.961 -0.282 RESID 12 (Y): N 119.718 119.718 119.817 -0.099 RESID 12 (Y): HA 4.574 4.574 4.492 0.082 RESID 12 (Y): CA 57.663 57.663 56.485 1.178 RESID 12 (Y): CB 37.055 37.055 37.695 -0.640 RESID 12 (Y): H 7.405 7.405 7.421 -0.016 RESID 13 (H): CB 28.878 28.878 29.698 -0.820 RESID 14 (D): N 121.456 121.456 119.909 1.547 RESID 14 (D): HA 4.770 4.770 4.923 -0.153 RESID 14 (D): CB 42.593 42.593 44.046 -1.453 RESID 14 (D): H 8.501 8.501 7.833 0.668 RESID 15 (R): N 126.394 126.394 124.525 1.869 RESID 15 (R): HA 4.014 4.014 3.913 0.101 RESID 15 (R): CA 59.230 59.230 59.241 -0.011 RESID 15 (R): CB 29.636 29.636 29.952 -0.316 RESID 15 (R): H 8.975 8.975 8.774 0.201 RESID 16 (R): N 120.362 120.362 119.976 0.386 RESID 16 (R): HA 4.102 4.102 4.100 0.002 RESID 16 (R): CA 59.020 59.020 59.326 -0.306 RESID 16 (R): CB 28.892 28.892 29.534 -0.642 RESID 16 (R): H 8.436 8.436 8.585 -0.149 RESID 17 (E): N 120.565 120.565 119.500 1.065 RESID 17 (E): HA 3.912 3.912 4.094 -0.182 RESID 17 (E): CA 58.624 58.624 58.980 -0.356 RESID 17 (E): CB 29.234 29.234 28.885 0.349 RESID 17 (E): H 8.245 8.245 8.519 -0.274 RESID 18 (K): N 121.316 121.316 119.602 1.714 RESID 18 (K): HA 3.896 3.896 3.915 -0.019 RESID 18 (K): CA 60.212 60.212 59.339 0.873 RESID 18 (K): CB 31.447 31.447 32.216 -0.769 RESID 18 (K): H 8.768 8.768 7.854 0.914 RESID 19 (K): N 119.130 119.130 119.080 0.050 RESID 19 (K): HA 4.033 4.033 3.885 0.148 RESID 19 (K): CB 31.579 31.579 31.756 -0.177 RESID 19 (K): H 8.070 8.070 7.740 0.330 RESID 20 (Q): N 118.825 118.825 118.355 0.470 RESID 20 (Q): HA 4.078 4.078 3.997 0.081 RESID 20 (Q): CA 58.100 58.100 58.604 -0.504 RESID 20 (Q): CB 27.577 27.577 28.282 -0.705 RESID 20 (Q): H 7.893 7.893 8.312 -0.419 RESID 21 (C): N 120.856 120.856 119.412 1.444 RESID 21 (C): HA 4.232 4.232 4.117 0.115 RESID 21 (C): CA 59.017 59.017 62.505 -3.488 RESID 21 (C): CB 36.741 36.741 26.171 10.570 RESID 21 (C): H 7.992 7.992 7.471 0.521 RESID 22 (M): N 121.200 121.200 119.718 1.482 RESID 22 (M): HA 4.290 4.290 4.043 0.247 RESID 22 (M): CA 56.986 56.986 58.566 -1.580 RESID 22 (M): CB 30.725 30.725 31.848 -1.123 RESID 22 (M): H 8.673 8.673 8.421 0.252 RESID 23 (K): N 120.853 120.853 118.354 2.499 RESID 23 (K): HA 4.190 4.190 4.067 0.123 RESID 23 (K): CA 58.745 58.745 59.264 -0.519 RESID 23 (K): CB 31.720 31.720 32.335 -0.615 RESID 23 (K): H 8.128 8.128 8.128 -0.000 RESID 24 (G): N 104.975 104.975 106.741 -1.766 RESID 24 (G): CA 45.441 45.441 46.533 -1.092 RESID 24 (G): H 7.895 7.895 7.986 -0.091 RESID 25 (C): N 119.579 119.579 118.578 1.001 RESID 25 (C): HA 4.488 4.488 4.463 0.025 RESID 25 (C): CA 56.480 56.480 59.205 -2.725 RESID 25 (C): CB 40.435 40.435 25.402 15.033 RESID 25 (C): H 7.862 7.862 8.188 -0.326 RESID 26 (R): N 121.480 121.480 119.083 2.397 RESID 26 (R): HA 4.290 4.290 4.317 -0.027 RESID 26 (R): CA 56.637 56.637 57.379 -0.742 RESID 26 (R): CB 30.129 30.129 29.818 0.311 RESID 26 (R): H 8.298 8.298 8.068 0.230 RESID 27 (Y): N 119.050 119.050 118.919 0.131 RESID 27 (Y): HA 4.749 4.749 4.366 0.383 RESID 27 (Y): CB 38.326 38.326 38.463 -0.137 RESID 27 (Y): H 8.016 8.016 7.776 0.240 N HA C CA CB H RESID 3 (D): 3.589 0.134 ----- -0.043 -1.177 0.219 RESID 4 (R): -0.112 -0.183 ----- 0.215 -0.630 -0.164 RESID 5 (C): 0.768 0.280 ----- -4.341 10.166 -0.030 RESID 6 (E): 2.713 -0.011 ----- -0.161 -0.521 0.120 RESID 7 (R): -1.869 0.025 ----- -2.587 -0.822 0.304 RESID 8 (M): 1.578 0.065 ----- -0.798 -0.553 0.436 RESID 9 (C): -2.320 0.483 ----- -4.692 12.867 0.136 RESID 10 (Q): -1.935 0.089 ----- -1.104 -1.046 0.053 RESID 11 (R): -1.981 0.126 ----- 0.905 -1.054 -0.282 RESID 12 (Y): -0.099 0.082 ----- 1.178 -0.640 -0.016 RESID 13 (H): ----- ----- ----- ----- -0.820 ----- RESID 14 (D): 1.547 -0.153 ----- ----- -1.453 0.668 RESID 15 (R): 1.869 0.101 ----- -0.011 -0.316 0.201 RESID 16 (R): 0.386 0.002 ----- -0.306 -0.642 -0.149 RESID 17 (E): 1.065 -0.182 ----- -0.356 0.349 -0.274 RESID 18 (K): 1.714 -0.019 ----- 0.873 -0.769 0.914 RESID 19 (K): 0.050 0.148 ----- ----- -0.177 0.330 RESID 20 (Q): 0.470 0.081 ----- -0.504 -0.705 -0.419 RESID 21 (C): 1.444 0.115 ----- -3.488 10.570 0.521 RESID 22 (M): 1.482 0.247 ----- -1.580 -1.123 0.252 RESID 23 (K): 2.499 0.123 ----- -0.519 -0.615 -0.000 RESID 24 (G): -1.766 ----- ----- -1.092 ----- -0.091 RESID 25 (C): 1.001 0.025 ----- -2.725 15.033 -0.326 RESID 26 (R): 2.397 -0.027 ----- -0.742 0.311 0.230 RESID 27 (Y): 0.131 0.383 ----- ----- -0.137 0.240 DATA CS_STAT_INFO N RMS: 1.715 ppm Count: 24 Average Difference: -0.609 +/- 1.638 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 26 Average Difference: -0.074 +/- 0.158 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: 1.915 ppm Count: 21 Average Difference: 1.042 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 4.976 ppm Count: 25 Average Difference: -1.418 +/- 4.868 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 24 Average Difference: -0.120 +/- 0.323 ppm