For BMRB entry 25758: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.729 0.021 RESID 3 (C): CA 55.000 55.000 57.637 -2.637 RESID 4 (K): N 124.800 124.800 122.361 2.439 RESID 4 (K): HA 4.520 4.520 4.603 -0.083 RESID 4 (K): CA 54.800 54.800 55.139 -0.339 RESID 4 (K): CB 35.300 35.300 36.134 -0.834 RESID 5 (D): N 120.600 120.600 118.064 2.536 RESID 5 (D): HA 4.960 4.960 4.964 -0.004 RESID 5 (D): CA 54.200 54.200 53.398 0.802 RESID 6 (Y): N 120.400 120.400 121.558 -1.158 RESID 6 (Y): HA 4.670 4.670 4.545 0.125 RESID 6 (Y): CA 58.200 58.200 59.473 -1.273 RESID 6 (Y): CB 39.100 39.100 39.808 -0.708 RESID 7 (L): N 118.800 118.800 118.393 0.407 RESID 7 (L): HA 4.850 4.850 4.867 -0.017 RESID 7 (L): CA 51.800 51.800 51.451 0.349 RESID 7 (L): CB 43.500 43.500 44.450 -0.950 RESID 8 (P): HA 4.480 4.480 4.802 -0.322 RESID 8 (P): CA 62.300 62.300 61.896 0.404 RESID 9 (K): N 122.700 122.700 119.463 3.237 RESID 9 (K): HA 4.060 4.060 4.031 0.029 RESID 9 (K): CA 62.700 62.700 59.279 3.421 RESID 10 (S): N 111.000 111.000 111.065 -0.065 RESID 10 (S): HA 4.030 4.030 4.450 -0.420 RESID 10 (S): CA 59.300 59.300 59.799 -0.499 RESID 10 (S): CB 62.100 62.100 63.155 -1.055 RESID 11 (E): N 117.800 117.800 120.694 -2.894 RESID 11 (E): HA 4.390 4.390 4.551 -0.161 RESID 11 (E): CA 58.100 58.100 57.927 0.173 RESID 12 (C): N 120.300 120.300 120.557 -0.257 RESID 12 (C): HA 5.120 5.120 4.919 0.201 RESID 12 (C): CA 52.000 52.000 58.502 -6.502 RESID 12 (C): CB 37.500 37.500 26.756 10.744 RESID 13 (T): N 109.800 109.800 117.357 -7.557 RESID 13 (T): HA 4.490 4.490 4.841 -0.351 RESID 13 (T): CA 59.000 59.000 60.456 -1.456 RESID 13 (T): CB 70.900 70.900 71.730 -0.829 RESID 14 (Q): N 120.800 120.800 123.388 -2.588 RESID 14 (Q): HA 3.830 3.830 4.296 -0.466 RESID 14 (Q): CA 59.100 59.100 59.955 -0.855 RESID 15 (F): N 118.300 118.300 118.921 -0.621 RESID 15 (F): HA 4.150 4.150 4.192 -0.042 RESID 15 (F): CA 61.300 61.300 61.442 -0.142 RESID 15 (F): CB 39.200 39.200 38.587 0.613 RESID 16 (R): N 121.000 121.000 120.275 0.725 RESID 16 (R): HA 3.590 3.590 3.882 -0.292 RESID 16 (R): CA 59.600 59.600 58.887 0.713 RESID 17 (C): N 115.200 115.200 116.660 -1.460 RESID 17 (C): HA 4.200 4.200 4.490 -0.290 RESID 17 (C): CA 56.500 56.500 60.997 -4.497 RESID 17 (C): CB 35.900 35.900 25.793 10.107 RESID 18 (R): N 114.500 114.500 118.759 -4.259 RESID 18 (R): HA 4.130 4.130 4.141 -0.011 RESID 18 (R): CA 58.000 58.000 58.877 -0.877 RESID 19 (T): N 106.000 106.000 109.909 -3.909 RESID 19 (T): HA 4.310 4.310 4.332 -0.022 RESID 19 (T): CA 61.800 61.800 62.608 -0.809 RESID 19 (T): CB 71.200 71.200 69.813 1.387 RESID 20 (S): N 117.000 117.000 118.273 -1.273 RESID 20 (S): HA 5.060 5.060 4.709 0.351 RESID 20 (S): CA 56.100 56.100 58.050 -1.950 RESID 20 (S): CB 63.200 63.200 64.176 -0.976 RESID 21 (M): N 125.400 125.400 126.913 -1.513 RESID 21 (M): HA 4.150 4.150 4.245 -0.095 RESID 21 (M): CA 58.700 58.700 59.719 -1.019 RESID 21 (M): CB 32.300 32.300 32.750 -0.450 RESID 22 (K): N 119.500 119.500 120.259 -0.759 RESID 22 (K): HA 4.110 4.110 3.990 0.120 RESID 22 (K): CA 59.200 59.200 59.159 0.041 RESID 23 (Y): N 118.900 118.900 115.625 3.275 RESID 23 (Y): HA 4.040 4.040 4.352 -0.312 RESID 23 (Y): CA 60.200 60.200 61.360 -1.160 RESID 24 (R): N 117.400 117.400 119.565 -2.165 RESID 24 (R): HA 4.070 4.070 4.472 -0.402 RESID 24 (R): CA 60.000 60.000 58.857 1.143 RESID 25 (L): N 110.600 110.600 117.172 -6.572 RESID 25 (L): HA 4.410 4.410 4.342 0.068 RESID 25 (L): CA 55.800 55.800 55.419 0.381 RESID 25 (L): CB 42.700 42.700 40.998 1.702 RESID 26 (N): N 113.400 113.400 116.506 -3.106 RESID 26 (N): HA 5.100 5.100 4.419 0.681 RESID 26 (N): CA 55.100 55.100 55.650 -0.550 RESID 27 (L): N 117.000 117.000 118.151 -1.151 RESID 27 (L): HA 4.400 4.400 4.420 -0.020 RESID 27 (L): CA 55.100 55.100 55.680 -0.580 RESID 27 (L): CB 43.500 43.500 43.585 -0.085 RESID 28 (C): N 118.600 118.600 116.356 2.244 RESID 28 (C): HA 5.460 5.460 4.773 0.687 RESID 28 (C): CA 53.600 53.600 57.103 -3.503 RESID 29 (K): N 118.300 118.300 125.126 -6.826 RESID 29 (K): HA 3.820 3.820 4.188 -0.368 RESID 29 (K): CA 60.200 60.200 58.758 1.442 RESID 30 (K): N 116.900 116.900 120.413 -3.513 RESID 30 (K): HA 4.150 4.150 4.184 -0.034 RESID 30 (K): CA 58.700 58.700 58.893 -0.193 RESID 31 (T): N 123.600 123.600 116.649 6.951 RESID 31 (T): HA 3.800 3.800 4.003 -0.203 RESID 31 (T): CA 68.400 68.400 66.507 1.893 RESID 31 (T): CB 67.800 67.800 68.821 -1.021 RESID 32 (C): N 113.600 113.600 117.049 -3.449 RESID 32 (C): HA 4.840 4.840 4.362 0.478 RESID 32 (C): CA 52.700 52.700 58.948 -6.248 RESID 32 (C): CB 35.500 35.500 26.552 8.948 RESID 33 (G): N 109.700 109.700 108.871 0.829 RESID 33 (G): CA 46.700 46.700 46.063 0.637 RESID 34 (T): N 113.800 113.800 112.702 1.098 RESID 34 (T): HA 4.320 4.320 4.367 -0.047 RESID 34 (T): CA 62.600 62.600 61.999 0.601 RESID 34 (T): CB 68.100 68.100 70.032 -1.932 N HA C CA CB H RESID 4 (K): 2.439 -0.083 ----- -0.339 -0.834 ----- RESID 5 (D): 2.536 -0.004 ----- 0.802 ----- ----- RESID 6 (Y): -1.158 0.125 ----- -1.273 -0.708 ----- RESID 7 (L): 0.407 -0.017 ----- 0.349 -0.950 ----- RESID 8 (P): ----- -0.322 ----- 0.404 ----- ----- RESID 9 (K): 3.237 0.029 ----- 3.421 ----- ----- RESID 10 (S): -0.065 -0.420 ----- -0.499 -1.055 ----- RESID 11 (E): -2.894 -0.161 ----- 0.173 ----- ----- RESID 12 (C): -0.257 0.201 ----- -6.502 10.744 ----- RESID 13 (T): -7.557 -0.351 ----- -1.456 -0.829 ----- RESID 14 (Q): -2.588 -0.466 ----- -0.855 ----- ----- RESID 15 (F): -0.621 -0.042 ----- -0.142 0.613 ----- RESID 16 (R): 0.725 -0.292 ----- 0.713 ----- ----- RESID 17 (C): -1.460 -0.290 ----- -4.497 10.107 ----- RESID 18 (R): -4.259 -0.011 ----- -0.877 ----- ----- RESID 19 (T): -3.909 -0.022 ----- -0.809 1.387 ----- RESID 20 (S): -1.273 0.351 ----- -1.950 -0.976 ----- RESID 21 (M): -1.513 -0.095 ----- -1.019 -0.450 ----- RESID 22 (K): -0.759 0.120 ----- 0.041 ----- ----- RESID 23 (Y): 3.275 -0.312 ----- -1.160 ----- ----- RESID 24 (R): -2.165 -0.402 ----- 1.143 ----- ----- RESID 25 (L): -6.572 0.068 ----- 0.381 1.702 ----- RESID 26 (N): -3.106 0.681 ----- -0.550 ----- ----- RESID 27 (L): -1.151 -0.020 ----- -0.580 -0.085 ----- RESID 28 (C): 2.244 0.687 ----- -3.503 ----- ----- RESID 29 (K): -6.826 -0.368 ----- 1.442 ----- ----- RESID 30 (K): -3.513 -0.034 ----- -0.193 ----- ----- RESID 31 (T): 6.951 -0.203 ----- 1.893 -1.021 ----- RESID 32 (C): -3.449 0.478 ----- -6.248 8.948 ----- RESID 33 (G): 0.829 ----- ----- 0.637 ----- ----- RESID 34 (T): 1.098 -0.047 ----- 0.601 -1.932 ----- DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 30 Average Difference: 1.045 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 32 Average Difference: 0.026 +/- 0.298 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: 2.200 ppm Count: 32 Average Difference: 0.721 +/- 2.112 ppm DATA CS_STAT_INFO CB RMS: 4.421 ppm Count: 16 Average Difference: -1.541 +/- 4.279 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.775 -0.025 RESID 3 (C): CA 55.000 55.000 57.590 -2.590 RESID 4 (K): N 124.800 124.800 123.685 1.115 RESID 4 (K): HA 4.520 4.520 4.687 -0.167 RESID 4 (K): CA 54.800 54.800 54.930 -0.130 RESID 4 (K): CB 35.300 35.300 35.924 -0.624 RESID 5 (D): N 120.600 120.600 117.724 2.876 RESID 5 (D): HA 4.960 4.960 4.931 0.029 RESID 5 (D): CA 54.200 54.200 53.557 0.643 RESID 6 (Y): N 120.400 120.400 122.135 -1.735 RESID 6 (Y): HA 4.670 4.670 4.581 0.089 RESID 6 (Y): CA 58.200 58.200 59.081 -0.881 RESID 6 (Y): CB 39.100 39.100 39.689 -0.589 RESID 7 (L): N 118.800 118.800 119.031 -0.231 RESID 7 (L): HA 4.850 4.850 4.732 0.118 RESID 7 (L): CA 51.800 51.800 51.526 0.274 RESID 7 (L): CB 43.500 43.500 44.469 -0.969 RESID 8 (P): HA 4.480 4.480 4.649 -0.169 RESID 8 (P): CA 62.300 62.300 61.811 0.489 RESID 9 (K): N 122.700 122.700 118.808 3.892 RESID 9 (K): HA 4.060 4.060 3.980 0.080 RESID 9 (K): CA 62.700 62.700 59.467 3.233 RESID 10 (S): N 111.000 111.000 111.637 -0.637 RESID 10 (S): HA 4.030 4.030 4.414 -0.384 RESID 10 (S): CA 59.300 59.300 60.304 -1.004 RESID 10 (S): CB 62.100 62.100 62.976 -0.876 RESID 11 (E): N 117.800 117.800 120.966 -3.166 RESID 11 (E): HA 4.390 4.390 4.570 -0.180 RESID 11 (E): CA 58.100 58.100 57.744 0.356 RESID 12 (C): N 120.300 120.300 120.944 -0.644 RESID 12 (C): HA 5.120 5.120 4.902 0.218 RESID 12 (C): CA 52.000 52.000 58.807 -6.807 RESID 12 (C): CB 37.500 37.500 26.902 10.598 RESID 13 (T): N 109.800 109.800 117.653 -7.853 RESID 13 (T): HA 4.490 4.490 4.752 -0.262 RESID 13 (T): CA 59.000 59.000 60.737 -1.737 RESID 13 (T): CB 70.900 70.900 71.628 -0.728 RESID 14 (Q): N 120.800 120.800 123.686 -2.886 RESID 14 (Q): HA 3.830 3.830 4.344 -0.514 RESID 14 (Q): CA 59.100 59.100 59.755 -0.655 RESID 15 (F): N 118.300 118.300 118.275 0.025 RESID 15 (F): HA 4.150 4.150 4.260 -0.110 RESID 15 (F): CA 61.300 61.300 60.808 0.492 RESID 15 (F): CB 39.200 39.200 38.568 0.632 RESID 16 (R): N 121.000 121.000 119.213 1.787 RESID 16 (R): HA 3.590 3.590 4.034 -0.444 RESID 16 (R): CA 59.600 59.600 58.623 0.977 RESID 17 (C): N 115.200 115.200 116.388 -1.188 RESID 17 (C): HA 4.200 4.200 4.602 -0.402 RESID 17 (C): CA 56.500 56.500 61.324 -4.824 RESID 17 (C): CB 35.900 35.900 26.110 9.790 RESID 18 (R): N 114.500 114.500 117.948 -3.448 RESID 18 (R): HA 4.130 4.130 4.172 -0.042 RESID 18 (R): CA 58.000 58.000 58.313 -0.313 RESID 19 (T): N 106.000 106.000 111.056 -5.056 RESID 19 (T): HA 4.310 4.310 4.387 -0.077 RESID 19 (T): CA 61.800 61.800 62.081 -0.281 RESID 19 (T): CB 71.200 71.200 69.822 1.378 RESID 20 (S): N 117.000 117.000 116.447 0.553 RESID 20 (S): HA 5.060 5.060 4.758 0.302 RESID 20 (S): CA 56.100 56.100 57.195 -1.095 RESID 20 (S): CB 63.200 63.200 64.422 -1.222 RESID 21 (M): N 125.400 125.400 128.339 -2.939 RESID 21 (M): HA 4.150 4.150 4.219 -0.069 RESID 21 (M): CA 58.700 58.700 59.581 -0.881 RESID 21 (M): CB 32.300 32.300 32.770 -0.470 RESID 22 (K): N 119.500 119.500 119.513 -0.013 RESID 22 (K): HA 4.110 4.110 3.933 0.177 RESID 22 (K): CA 59.200 59.200 59.956 -0.756 RESID 23 (Y): N 118.900 118.900 116.882 2.018 RESID 23 (Y): HA 4.040 4.040 4.162 -0.122 RESID 23 (Y): CA 60.200 60.200 62.569 -2.369 RESID 24 (R): N 117.400 117.400 117.520 -0.120 RESID 24 (R): HA 4.070 4.070 4.307 -0.237 RESID 24 (R): CA 60.000 60.000 58.623 1.377 RESID 25 (L): N 110.600 110.600 116.417 -5.817 RESID 25 (L): HA 4.410 4.410 4.317 0.093 RESID 25 (L): CA 55.800 55.800 55.714 0.086 RESID 25 (L): CB 42.700 42.700 41.016 1.684 RESID 26 (N): N 113.400 113.400 116.814 -3.414 RESID 26 (N): HA 5.100 5.100 4.461 0.639 RESID 26 (N): CA 55.100 55.100 55.678 -0.578 RESID 27 (L): N 117.000 117.000 119.011 -2.011 RESID 27 (L): HA 4.400 4.400 4.520 -0.120 RESID 27 (L): CA 55.100 55.100 55.826 -0.726 RESID 27 (L): CB 43.500 43.500 43.627 -0.127 RESID 28 (C): N 118.600 118.600 116.136 2.464 RESID 28 (C): HA 5.460 5.460 4.769 0.691 RESID 28 (C): CA 53.600 53.600 57.043 -3.443 RESID 29 (K): N 118.300 118.300 125.061 -6.761 RESID 29 (K): HA 3.820 3.820 4.169 -0.349 RESID 29 (K): CA 60.200 60.200 58.774 1.426 RESID 30 (K): N 116.900 116.900 120.601 -3.701 RESID 30 (K): HA 4.150 4.150 4.189 -0.039 RESID 30 (K): CA 58.700 58.700 58.915 -0.215 RESID 31 (T): N 123.600 123.600 116.338 7.262 RESID 31 (T): HA 3.800 3.800 4.079 -0.279 RESID 31 (T): CA 68.400 68.400 66.685 1.715 RESID 31 (T): CB 67.800 67.800 68.882 -1.082 RESID 32 (C): N 113.600 113.600 117.171 -3.571 RESID 32 (C): HA 4.840 4.840 4.338 0.502 RESID 32 (C): CA 52.700 52.700 58.997 -6.297 RESID 32 (C): CB 35.500 35.500 26.260 9.240 RESID 33 (G): N 109.700 109.700 108.749 0.951 RESID 33 (G): CA 46.700 46.700 45.932 0.768 RESID 34 (T): N 113.800 113.800 112.745 1.055 RESID 34 (T): HA 4.320 4.320 4.393 -0.073 RESID 34 (T): CA 62.600 62.600 61.609 0.991 RESID 34 (T): CB 68.100 68.100 69.914 -1.814 N HA C CA CB H RESID 4 (K): 1.115 -0.167 ----- -0.130 -0.624 ----- RESID 5 (D): 2.876 0.029 ----- 0.643 ----- ----- RESID 6 (Y): -1.735 0.089 ----- -0.881 -0.589 ----- RESID 7 (L): -0.231 0.118 ----- 0.274 -0.969 ----- RESID 8 (P): ----- -0.169 ----- 0.489 ----- ----- RESID 9 (K): 3.892 0.080 ----- 3.233 ----- ----- RESID 10 (S): -0.637 -0.384 ----- -1.004 -0.876 ----- RESID 11 (E): -3.166 -0.180 ----- 0.356 ----- ----- RESID 12 (C): -0.644 0.218 ----- -6.807 10.598 ----- RESID 13 (T): -7.853 -0.262 ----- -1.737 -0.728 ----- RESID 14 (Q): -2.886 -0.514 ----- -0.655 ----- ----- RESID 15 (F): 0.025 -0.110 ----- 0.492 0.632 ----- RESID 16 (R): 1.787 -0.444 ----- 0.977 ----- ----- RESID 17 (C): -1.188 -0.402 ----- -4.824 9.790 ----- RESID 18 (R): -3.448 -0.042 ----- -0.313 ----- ----- RESID 19 (T): -5.056 -0.077 ----- -0.281 1.378 ----- RESID 20 (S): 0.553 0.302 ----- -1.095 -1.222 ----- RESID 21 (M): -2.939 -0.069 ----- -0.881 -0.470 ----- RESID 22 (K): -0.013 0.177 ----- -0.756 ----- ----- RESID 23 (Y): 2.018 -0.122 ----- -2.369 ----- ----- RESID 24 (R): -0.120 -0.237 ----- 1.377 ----- ----- RESID 25 (L): -5.817 0.093 ----- 0.086 1.684 ----- RESID 26 (N): -3.414 0.639 ----- -0.578 ----- ----- RESID 27 (L): -2.011 -0.120 ----- -0.726 -0.127 ----- RESID 28 (C): 2.464 0.691 ----- -3.443 ----- ----- RESID 29 (K): -6.761 -0.349 ----- 1.426 ----- ----- RESID 30 (K): -3.701 -0.039 ----- -0.215 ----- ----- RESID 31 (T): 7.262 -0.279 ----- 1.715 -1.082 ----- RESID 32 (C): -3.571 0.502 ----- -6.297 9.240 ----- RESID 33 (G): 0.951 ----- ----- 0.768 ----- ----- RESID 34 (T): 1.055 -0.073 ----- 0.991 -1.814 ----- DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 30 Average Difference: 1.040 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 32 Average Difference: 0.022 +/- 0.297 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: 2.259 ppm Count: 32 Average Difference: 0.711 +/- 2.178 ppm DATA CS_STAT_INFO CB RMS: 4.386 ppm Count: 16 Average Difference: -1.551 +/- 4.237 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.894 -0.144 RESID 3 (C): CA 55.000 55.000 57.196 -2.196 RESID 4 (K): N 124.800 124.800 120.069 4.731 RESID 4 (K): HA 4.520 4.520 4.571 -0.051 RESID 4 (K): CA 54.800 54.800 55.966 -1.166 RESID 4 (K): CB 35.300 35.300 35.732 -0.432 RESID 5 (D): N 120.600 120.600 118.682 1.918 RESID 5 (D): HA 4.960 4.960 4.957 0.003 RESID 5 (D): CA 54.200 54.200 53.346 0.855 RESID 6 (Y): N 120.400 120.400 122.104 -1.704 RESID 6 (Y): HA 4.670 4.670 4.486 0.184 RESID 6 (Y): CA 58.200 58.200 59.398 -1.198 RESID 6 (Y): CB 39.100 39.100 39.868 -0.768 RESID 7 (L): N 118.800 118.800 118.716 0.084 RESID 7 (L): HA 4.850 4.850 4.792 0.058 RESID 7 (L): CA 51.800 51.800 51.402 0.398 RESID 7 (L): CB 43.500 43.500 45.180 -1.680 RESID 8 (P): HA 4.480 4.480 4.792 -0.312 RESID 8 (P): CA 62.300 62.300 61.794 0.506 RESID 9 (K): N 122.700 122.700 119.634 3.066 RESID 9 (K): HA 4.060 4.060 4.020 0.040 RESID 9 (K): CA 62.700 62.700 59.389 3.311 RESID 10 (S): N 111.000 111.000 113.154 -2.154 RESID 10 (S): HA 4.030 4.030 4.412 -0.382 RESID 10 (S): CA 59.300 59.300 60.482 -1.182 RESID 10 (S): CB 62.100 62.100 62.980 -0.880 RESID 11 (E): N 117.800 117.800 120.414 -2.614 RESID 11 (E): HA 4.390 4.390 4.527 -0.137 RESID 11 (E): CA 58.100 58.100 57.581 0.518 RESID 12 (C): N 120.300 120.300 120.633 -0.333 RESID 12 (C): HA 5.120 5.120 4.909 0.211 RESID 12 (C): CA 52.000 52.000 58.527 -6.527 RESID 12 (C): CB 37.500 37.500 26.802 10.698 RESID 13 (T): N 109.800 109.800 118.284 -8.484 RESID 13 (T): HA 4.490 4.490 4.808 -0.318 RESID 13 (T): CA 59.000 59.000 60.360 -1.360 RESID 13 (T): CB 70.900 70.900 71.704 -0.804 RESID 14 (Q): N 120.800 120.800 123.637 -2.837 RESID 14 (Q): HA 3.830 3.830 4.258 -0.428 RESID 14 (Q): CA 59.100 59.100 58.742 0.358 RESID 15 (F): N 118.300 118.300 119.871 -1.571 RESID 15 (F): HA 4.150 4.150 4.183 -0.033 RESID 15 (F): CA 61.300 61.300 61.566 -0.266 RESID 15 (F): CB 39.200 39.200 38.424 0.776 RESID 16 (R): N 121.000 121.000 119.258 1.742 RESID 16 (R): HA 3.590 3.590 3.822 -0.232 RESID 16 (R): CA 59.600 59.600 59.088 0.512 RESID 17 (C): N 115.200 115.200 116.047 -0.847 RESID 17 (C): HA 4.200 4.200 4.537 -0.337 RESID 17 (C): CA 56.500 56.500 60.505 -4.005 RESID 17 (C): CB 35.900 35.900 26.046 9.854 RESID 18 (R): N 114.500 114.500 119.114 -4.614 RESID 18 (R): HA 4.130 4.130 4.134 -0.004 RESID 18 (R): CA 58.000 58.000 58.742 -0.742 RESID 19 (T): N 106.000 106.000 110.311 -4.311 RESID 19 (T): HA 4.310 4.310 4.340 -0.030 RESID 19 (T): CA 61.800 61.800 62.850 -1.050 RESID 19 (T): CB 71.200 71.200 70.424 0.776 RESID 20 (S): N 117.000 117.000 117.336 -0.336 RESID 20 (S): HA 5.060 5.060 4.675 0.385 RESID 20 (S): CA 56.100 56.100 56.734 -0.634 RESID 20 (S): CB 63.200 63.200 63.586 -0.386 RESID 21 (M): N 125.400 125.400 128.266 -2.866 RESID 21 (M): HA 4.150 4.150 4.283 -0.133 RESID 21 (M): CA 58.700 58.700 59.247 -0.547 RESID 21 (M): CB 32.300 32.300 32.737 -0.437 RESID 22 (K): N 119.500 119.500 119.343 0.157 RESID 22 (K): HA 4.110 4.110 3.951 0.159 RESID 22 (K): CA 59.200 59.200 59.956 -0.756 RESID 23 (Y): N 118.900 118.900 117.343 1.557 RESID 23 (Y): HA 4.040 4.040 4.129 -0.089 RESID 23 (Y): CA 60.200 60.200 61.732 -1.532 RESID 24 (R): N 117.400 117.400 118.137 -0.737 RESID 24 (R): HA 4.070 4.070 4.090 -0.020 RESID 24 (R): CA 60.000 60.000 58.949 1.051 RESID 25 (L): N 110.600 110.600 116.220 -5.620 RESID 25 (L): HA 4.410 4.410 4.351 0.059 RESID 25 (L): CA 55.800 55.800 55.155 0.645 RESID 25 (L): CB 42.700 42.700 41.067 1.633 RESID 26 (N): N 113.400 113.400 116.401 -3.001 RESID 26 (N): HA 5.100 5.100 4.465 0.635 RESID 26 (N): CA 55.100 55.100 55.547 -0.447 RESID 27 (L): N 117.000 117.000 118.273 -1.273 RESID 27 (L): HA 4.400 4.400 4.359 0.041 RESID 27 (L): CA 55.100 55.100 55.973 -0.873 RESID 27 (L): CB 43.500 43.500 43.366 0.134 RESID 28 (C): N 118.600 118.600 115.050 3.550 RESID 28 (C): HA 5.460 5.460 4.891 0.569 RESID 28 (C): CA 53.600 53.600 56.613 -3.013 RESID 29 (K): N 118.300 118.300 124.212 -5.912 RESID 29 (K): HA 3.820 3.820 4.234 -0.414 RESID 29 (K): CA 60.200 60.200 58.677 1.523 RESID 30 (K): N 116.900 116.900 120.533 -3.633 RESID 30 (K): HA 4.150 4.150 4.195 -0.045 RESID 30 (K): CA 58.700 58.700 58.989 -0.289 RESID 31 (T): N 123.600 123.600 116.066 7.534 RESID 31 (T): HA 3.800 3.800 4.098 -0.298 RESID 31 (T): CA 68.400 68.400 65.628 2.772 RESID 31 (T): CB 67.800 67.800 68.594 -0.794 RESID 32 (C): N 113.600 113.600 117.679 -4.079 RESID 32 (C): HA 4.840 4.840 4.368 0.472 RESID 32 (C): CA 52.700 52.700 58.904 -6.204 RESID 32 (C): CB 35.500 35.500 26.472 9.028 RESID 33 (G): N 109.700 109.700 109.364 0.336 RESID 33 (G): CA 46.700 46.700 46.096 0.604 RESID 34 (T): N 113.800 113.800 112.383 1.417 RESID 34 (T): HA 4.320 4.320 4.352 -0.032 RESID 34 (T): CA 62.600 62.600 62.593 0.007 RESID 34 (T): CB 68.100 68.100 69.797 -1.697 N HA C CA CB H RESID 4 (K): 4.731 -0.051 ----- -1.166 -0.432 ----- RESID 5 (D): 1.918 0.003 ----- 0.855 ----- ----- RESID 6 (Y): -1.704 0.184 ----- -1.198 -0.768 ----- RESID 7 (L): 0.084 0.058 ----- 0.398 -1.680 ----- RESID 8 (P): ----- -0.312 ----- 0.506 ----- ----- RESID 9 (K): 3.066 0.040 ----- 3.311 ----- ----- RESID 10 (S): -2.154 -0.382 ----- -1.182 -0.880 ----- RESID 11 (E): -2.614 -0.137 ----- 0.518 ----- ----- RESID 12 (C): -0.333 0.211 ----- -6.527 10.698 ----- RESID 13 (T): -8.484 -0.318 ----- -1.360 -0.804 ----- RESID 14 (Q): -2.837 -0.428 ----- 0.358 ----- ----- RESID 15 (F): -1.571 -0.033 ----- -0.266 0.776 ----- RESID 16 (R): 1.742 -0.232 ----- 0.512 ----- ----- RESID 17 (C): -0.847 -0.337 ----- -4.005 9.854 ----- RESID 18 (R): -4.614 -0.004 ----- -0.742 ----- ----- RESID 19 (T): -4.311 -0.030 ----- -1.050 0.776 ----- RESID 20 (S): -0.336 0.385 ----- -0.634 -0.386 ----- RESID 21 (M): -2.866 -0.133 ----- -0.547 -0.437 ----- RESID 22 (K): 0.157 0.159 ----- -0.756 ----- ----- RESID 23 (Y): 1.557 -0.089 ----- -1.532 ----- ----- RESID 24 (R): -0.737 -0.020 ----- 1.051 ----- ----- RESID 25 (L): -5.620 0.059 ----- 0.645 1.633 ----- RESID 26 (N): -3.001 0.635 ----- -0.447 ----- ----- RESID 27 (L): -1.273 0.041 ----- -0.873 0.134 ----- RESID 28 (C): 3.550 0.569 ----- -3.013 ----- ----- RESID 29 (K): -5.912 -0.414 ----- 1.523 ----- ----- RESID 30 (K): -3.633 -0.045 ----- -0.289 ----- ----- RESID 31 (T): 7.534 -0.298 ----- 2.772 -0.794 ----- RESID 32 (C): -4.079 0.472 ----- -6.204 9.028 ----- RESID 33 (G): 0.336 ----- ----- 0.604 ----- ----- RESID 34 (T): 1.417 -0.032 ----- 0.007 -1.697 ----- DATA CS_STAT_INFO N RMS: 3.492 ppm Count: 30 Average Difference: 1.028 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 32 Average Difference: 0.008 +/- 0.277 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: 2.151 ppm Count: 32 Average Difference: 0.654 +/- 2.082 ppm DATA CS_STAT_INFO CB RMS: 4.372 ppm Count: 16 Average Difference: -1.564 +/- 4.217 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.324 0.426 RESID 3 (C): CA 55.000 55.000 59.043 -4.043 RESID 4 (K): N 124.800 124.800 123.755 1.045 RESID 4 (K): HA 4.520 4.520 4.501 0.019 RESID 4 (K): CA 54.800 54.800 55.158 -0.358 RESID 4 (K): CB 35.300 35.300 36.125 -0.825 RESID 5 (D): N 120.600 120.600 118.251 2.349 RESID 5 (D): HA 4.960 4.960 4.961 -0.001 RESID 5 (D): CA 54.200 54.200 53.344 0.856 RESID 6 (Y): N 120.400 120.400 121.780 -1.380 RESID 6 (Y): HA 4.670 4.670 4.510 0.160 RESID 6 (Y): CA 58.200 58.200 59.647 -1.447 RESID 6 (Y): CB 39.100 39.100 39.677 -0.577 RESID 7 (L): N 118.800 118.800 118.693 0.107 RESID 7 (L): HA 4.850 4.850 4.794 0.056 RESID 7 (L): CA 51.800 51.800 51.567 0.233 RESID 7 (L): CB 43.500 43.500 44.329 -0.829 RESID 8 (P): HA 4.480 4.480 4.654 -0.174 RESID 8 (P): CA 62.300 62.300 61.803 0.497 RESID 9 (K): N 122.700 122.700 119.163 3.537 RESID 9 (K): HA 4.060 4.060 3.975 0.085 RESID 9 (K): CA 62.700 62.700 59.555 3.145 RESID 10 (S): N 111.000 111.000 112.105 -1.105 RESID 10 (S): HA 4.030 4.030 4.409 -0.379 RESID 10 (S): CA 59.300 59.300 60.223 -0.923 RESID 10 (S): CB 62.100 62.100 62.889 -0.789 RESID 11 (E): N 117.800 117.800 119.759 -1.959 RESID 11 (E): HA 4.390 4.390 4.499 -0.109 RESID 11 (E): CA 58.100 58.100 57.733 0.367 RESID 12 (C): N 120.300 120.300 120.649 -0.349 RESID 12 (C): HA 5.120 5.120 4.906 0.214 RESID 12 (C): CA 52.000 52.000 58.531 -6.531 RESID 12 (C): CB 37.500 37.500 26.759 10.742 RESID 13 (T): N 109.800 109.800 117.506 -7.706 RESID 13 (T): HA 4.490 4.490 4.858 -0.368 RESID 13 (T): CA 59.000 59.000 60.479 -1.479 RESID 13 (T): CB 70.900 70.900 71.761 -0.861 RESID 14 (Q): N 120.800 120.800 123.501 -2.701 RESID 14 (Q): HA 3.830 3.830 4.345 -0.515 RESID 14 (Q): CA 59.100 59.100 59.848 -0.748 RESID 15 (F): N 118.300 118.300 118.811 -0.511 RESID 15 (F): HA 4.150 4.150 4.214 -0.064 RESID 15 (F): CA 61.300 61.300 61.335 -0.035 RESID 15 (F): CB 39.200 39.200 38.606 0.594 RESID 16 (R): N 121.000 121.000 119.734 1.266 RESID 16 (R): HA 3.590 3.590 4.014 -0.424 RESID 16 (R): CA 59.600 59.600 58.274 1.326 RESID 17 (C): N 115.200 115.200 116.353 -1.153 RESID 17 (C): HA 4.200 4.200 4.627 -0.427 RESID 17 (C): CA 56.500 56.500 61.315 -4.815 RESID 17 (C): CB 35.900 35.900 25.916 9.984 RESID 18 (R): N 114.500 114.500 119.341 -4.841 RESID 18 (R): HA 4.130 4.130 4.189 -0.059 RESID 18 (R): CA 58.000 58.000 58.580 -0.580 RESID 19 (T): N 106.000 106.000 109.914 -3.914 RESID 19 (T): HA 4.310 4.310 4.360 -0.050 RESID 19 (T): CA 61.800 61.800 61.879 -0.079 RESID 19 (T): CB 71.200 71.200 69.429 1.771 RESID 20 (S): N 117.000 117.000 117.688 -0.688 RESID 20 (S): HA 5.060 5.060 4.753 0.307 RESID 20 (S): CA 56.100 56.100 57.602 -1.502 RESID 20 (S): CB 63.200 63.200 64.901 -1.701 RESID 21 (M): N 125.400 125.400 126.700 -1.300 RESID 21 (M): HA 4.150 4.150 4.160 -0.010 RESID 21 (M): CA 58.700 58.700 59.844 -1.144 RESID 21 (M): CB 32.300 32.300 32.816 -0.515 RESID 22 (K): N 119.500 119.500 120.118 -0.618 RESID 22 (K): HA 4.110 4.110 3.972 0.138 RESID 22 (K): CA 59.200 59.200 59.687 -0.487 RESID 23 (Y): N 118.900 118.900 116.160 2.740 RESID 23 (Y): HA 4.040 4.040 4.237 -0.197 RESID 23 (Y): CA 60.200 60.200 61.668 -1.468 RESID 24 (R): N 117.400 117.400 118.257 -0.857 RESID 24 (R): HA 4.070 4.070 4.389 -0.319 RESID 24 (R): CA 60.000 60.000 58.630 1.370 RESID 25 (L): N 110.600 110.600 116.970 -6.370 RESID 25 (L): HA 4.410 4.410 4.337 0.073 RESID 25 (L): CA 55.800 55.800 55.151 0.649 RESID 25 (L): CB 42.700 42.700 41.196 1.504 RESID 26 (N): N 113.400 113.400 116.475 -3.075 RESID 26 (N): HA 5.100 5.100 4.459 0.641 RESID 26 (N): CA 55.100 55.100 55.624 -0.524 RESID 27 (L): N 117.000 117.000 118.429 -1.429 RESID 27 (L): HA 4.400 4.400 4.355 0.045 RESID 27 (L): CA 55.100 55.100 56.058 -0.958 RESID 27 (L): CB 43.500 43.500 43.454 0.046 RESID 28 (C): N 118.600 118.600 115.658 2.942 RESID 28 (C): HA 5.460 5.460 4.823 0.637 RESID 28 (C): CA 53.600 53.600 56.749 -3.149 RESID 29 (K): N 118.300 118.300 124.761 -6.461 RESID 29 (K): HA 3.820 3.820 4.184 -0.364 RESID 29 (K): CA 60.200 60.200 58.883 1.317 RESID 30 (K): N 116.900 116.900 120.175 -3.275 RESID 30 (K): HA 4.150 4.150 4.203 -0.053 RESID 30 (K): CA 58.700 58.700 58.910 -0.209 RESID 31 (T): N 123.600 123.600 116.150 7.450 RESID 31 (T): HA 3.800 3.800 4.074 -0.274 RESID 31 (T): CA 68.400 68.400 65.908 2.492 RESID 31 (T): CB 67.800 67.800 68.553 -0.753 RESID 32 (C): N 113.600 113.600 117.544 -3.944 RESID 32 (C): HA 4.840 4.840 4.339 0.501 RESID 32 (C): CA 52.700 52.700 59.108 -6.408 RESID 32 (C): CB 35.500 35.500 26.465 9.034 RESID 33 (G): N 109.700 109.700 108.540 1.160 RESID 33 (G): CA 46.700 46.700 46.087 0.613 RESID 34 (T): N 113.800 113.800 112.924 0.876 RESID 34 (T): HA 4.320 4.320 4.508 -0.188 RESID 34 (T): CA 62.600 62.600 62.145 0.454 RESID 34 (T): CB 68.100 68.100 70.269 -2.169 N HA C CA CB H RESID 4 (K): 1.045 0.019 ----- -0.358 -0.825 ----- RESID 5 (D): 2.349 -0.001 ----- 0.856 ----- ----- RESID 6 (Y): -1.380 0.160 ----- -1.447 -0.577 ----- RESID 7 (L): 0.107 0.056 ----- 0.233 -0.829 ----- RESID 8 (P): ----- -0.174 ----- 0.497 ----- ----- RESID 9 (K): 3.537 0.085 ----- 3.145 ----- ----- RESID 10 (S): -1.105 -0.379 ----- -0.923 -0.789 ----- RESID 11 (E): -1.959 -0.109 ----- 0.367 ----- ----- RESID 12 (C): -0.349 0.214 ----- -6.531 10.742 ----- RESID 13 (T): -7.706 -0.368 ----- -1.479 -0.861 ----- RESID 14 (Q): -2.701 -0.515 ----- -0.748 ----- ----- RESID 15 (F): -0.511 -0.064 ----- -0.035 0.594 ----- RESID 16 (R): 1.266 -0.424 ----- 1.326 ----- ----- RESID 17 (C): -1.153 -0.427 ----- -4.815 9.984 ----- RESID 18 (R): -4.841 -0.059 ----- -0.580 ----- ----- RESID 19 (T): -3.914 -0.050 ----- -0.079 1.771 ----- RESID 20 (S): -0.688 0.307 ----- -1.502 -1.701 ----- RESID 21 (M): -1.300 -0.010 ----- -1.144 -0.515 ----- RESID 22 (K): -0.618 0.138 ----- -0.487 ----- ----- RESID 23 (Y): 2.740 -0.197 ----- -1.468 ----- ----- RESID 24 (R): -0.857 -0.319 ----- 1.370 ----- ----- RESID 25 (L): -6.370 0.073 ----- 0.649 1.504 ----- RESID 26 (N): -3.075 0.641 ----- -0.524 ----- ----- RESID 27 (L): -1.429 0.045 ----- -0.958 0.046 ----- RESID 28 (C): 2.942 0.637 ----- -3.149 ----- ----- RESID 29 (K): -6.461 -0.364 ----- 1.317 ----- ----- RESID 30 (K): -3.275 -0.053 ----- -0.209 ----- ----- RESID 31 (T): 7.450 -0.274 ----- 2.492 -0.753 ----- RESID 32 (C): -3.944 0.501 ----- -6.408 9.034 ----- RESID 33 (G): 1.160 ----- ----- 0.613 ----- ----- RESID 34 (T): 0.876 -0.188 ----- 0.454 -2.169 ----- DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 30 Average Difference: 1.005 +/- 3.225 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 32 Average Difference: 0.008 +/- 0.309 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: 2.306 ppm Count: 32 Average Difference: 0.736 +/- 2.220 ppm DATA CS_STAT_INFO CB RMS: 4.430 ppm Count: 16 Average Difference: -1.541 +/- 4.289 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.914 -0.164 RESID 3 (C): CA 55.000 55.000 57.523 -2.523 RESID 4 (K): N 124.800 124.800 120.850 3.950 RESID 4 (K): HA 4.520 4.520 4.529 -0.009 RESID 4 (K): CA 54.800 54.800 55.321 -0.520 RESID 4 (K): CB 35.300 35.300 35.280 0.020 RESID 5 (D): N 120.600 120.600 118.971 1.629 RESID 5 (D): HA 4.960 4.960 4.967 -0.007 RESID 5 (D): CA 54.200 54.200 53.238 0.962 RESID 6 (Y): N 120.400 120.400 121.830 -1.430 RESID 6 (Y): HA 4.670 4.670 4.531 0.139 RESID 6 (Y): CA 58.200 58.200 59.274 -1.074 RESID 6 (Y): CB 39.100 39.100 39.622 -0.522 RESID 7 (L): N 118.800 118.800 118.734 0.066 RESID 7 (L): HA 4.850 4.850 4.768 0.082 RESID 7 (L): CA 51.800 51.800 51.550 0.250 RESID 7 (L): CB 43.500 43.500 44.829 -1.329 RESID 8 (P): HA 4.480 4.480 4.756 -0.276 RESID 8 (P): CA 62.300 62.300 61.732 0.568 RESID 9 (K): N 122.700 122.700 119.425 3.275 RESID 9 (K): HA 4.060 4.060 4.006 0.054 RESID 9 (K): CA 62.700 62.700 59.405 3.295 RESID 10 (S): N 111.000 111.000 111.826 -0.826 RESID 10 (S): HA 4.030 4.030 4.414 -0.384 RESID 10 (S): CA 59.300 59.300 60.138 -0.838 RESID 10 (S): CB 62.100 62.100 63.041 -0.941 RESID 11 (E): N 117.800 117.800 119.475 -1.675 RESID 11 (E): HA 4.390 4.390 4.503 -0.113 RESID 11 (E): CA 58.100 58.100 57.964 0.136 RESID 12 (C): N 120.300 120.300 120.635 -0.335 RESID 12 (C): HA 5.120 5.120 4.891 0.229 RESID 12 (C): CA 52.000 52.000 58.556 -6.556 RESID 12 (C): CB 37.500 37.500 26.790 10.710 RESID 13 (T): N 109.800 109.800 118.319 -8.519 RESID 13 (T): HA 4.490 4.490 4.812 -0.322 RESID 13 (T): CA 59.000 59.000 60.365 -1.365 RESID 13 (T): CB 70.900 70.900 71.732 -0.832 RESID 14 (Q): N 120.800 120.800 123.593 -2.793 RESID 14 (Q): HA 3.830 3.830 4.235 -0.405 RESID 14 (Q): CA 59.100 59.100 58.739 0.361 RESID 15 (F): N 118.300 118.300 119.856 -1.556 RESID 15 (F): HA 4.150 4.150 4.191 -0.041 RESID 15 (F): CA 61.300 61.300 61.570 -0.270 RESID 15 (F): CB 39.200 39.200 38.422 0.778 RESID 16 (R): N 121.000 121.000 119.288 1.712 RESID 16 (R): HA 3.590 3.590 3.844 -0.254 RESID 16 (R): CA 59.600 59.600 59.054 0.546 RESID 17 (C): N 115.200 115.200 115.844 -0.644 RESID 17 (C): HA 4.200 4.200 4.551 -0.351 RESID 17 (C): CA 56.500 56.500 60.513 -4.013 RESID 17 (C): CB 35.900 35.900 26.140 9.760 RESID 18 (R): N 114.500 114.500 118.821 -4.321 RESID 18 (R): HA 4.130 4.130 4.144 -0.014 RESID 18 (R): CA 58.000 58.000 58.893 -0.893 RESID 19 (T): N 106.000 106.000 109.592 -3.592 RESID 19 (T): HA 4.310 4.310 4.338 -0.028 RESID 19 (T): CA 61.800 61.800 62.867 -1.067 RESID 19 (T): CB 71.200 71.200 70.052 1.148 RESID 20 (S): N 117.000 117.000 117.604 -0.604 RESID 20 (S): HA 5.060 5.060 4.624 0.436 RESID 20 (S): CA 56.100 56.100 56.889 -0.789 RESID 20 (S): CB 63.200 63.200 63.614 -0.414 RESID 21 (M): N 125.400 125.400 128.492 -3.092 RESID 21 (M): HA 4.150 4.150 4.247 -0.097 RESID 21 (M): CA 58.700 58.700 59.396 -0.696 RESID 21 (M): CB 32.300 32.300 32.742 -0.442 RESID 22 (K): N 119.500 119.500 119.429 0.071 RESID 22 (K): HA 4.110 4.110 3.931 0.179 RESID 22 (K): CA 59.200 59.200 59.854 -0.654 RESID 23 (Y): N 118.900 118.900 117.319 1.581 RESID 23 (Y): HA 4.040 4.040 4.138 -0.098 RESID 23 (Y): CA 60.200 60.200 61.609 -1.409 RESID 24 (R): N 117.400 117.400 117.979 -0.579 RESID 24 (R): HA 4.070 4.070 4.050 0.020 RESID 24 (R): CA 60.000 60.000 58.997 1.003 RESID 25 (L): N 110.600 110.600 116.159 -5.559 RESID 25 (L): HA 4.410 4.410 4.318 0.092 RESID 25 (L): CA 55.800 55.800 55.155 0.645 RESID 25 (L): CB 42.700 42.700 41.158 1.542 RESID 26 (N): N 113.400 113.400 116.446 -3.046 RESID 26 (N): HA 5.100 5.100 4.410 0.690 RESID 26 (N): CA 55.100 55.100 55.458 -0.358 RESID 27 (L): N 117.000 117.000 118.429 -1.429 RESID 27 (L): HA 4.400 4.400 4.335 0.065 RESID 27 (L): CA 55.100 55.100 56.044 -0.944 RESID 27 (L): CB 43.500 43.500 43.166 0.334 RESID 28 (C): N 118.600 118.600 114.406 4.194 RESID 28 (C): HA 5.460 5.460 4.840 0.620 RESID 28 (C): CA 53.600 53.600 56.334 -2.735 RESID 29 (K): N 118.300 118.300 123.427 -5.127 RESID 29 (K): HA 3.820 3.820 4.350 -0.530 RESID 29 (K): CA 60.200 60.200 58.491 1.709 RESID 30 (K): N 116.900 116.900 121.125 -4.225 RESID 30 (K): HA 4.150 4.150 4.328 -0.178 RESID 30 (K): CA 58.700 58.700 58.838 -0.138 RESID 31 (T): N 123.600 123.600 116.072 7.528 RESID 31 (T): HA 3.800 3.800 4.101 -0.301 RESID 31 (T): CA 68.400 68.400 65.666 2.734 RESID 31 (T): CB 67.800 67.800 68.606 -0.806 RESID 32 (C): N 113.600 113.600 117.915 -4.315 RESID 32 (C): HA 4.840 4.840 4.366 0.474 RESID 32 (C): CA 52.700 52.700 58.892 -6.192 RESID 32 (C): CB 35.500 35.500 26.332 9.168 RESID 33 (G): N 109.700 109.700 109.646 0.054 RESID 33 (G): CA 46.700 46.700 46.013 0.687 RESID 34 (T): N 113.800 113.800 110.977 2.823 RESID 34 (T): HA 4.320 4.320 4.376 -0.056 RESID 34 (T): CA 62.600 62.600 61.980 0.619 RESID 34 (T): CB 68.100 68.100 69.986 -1.886 N HA C CA CB H RESID 4 (K): 3.950 -0.009 ----- -0.520 0.020 ----- RESID 5 (D): 1.629 -0.007 ----- 0.962 ----- ----- RESID 6 (Y): -1.430 0.139 ----- -1.074 -0.522 ----- RESID 7 (L): 0.066 0.082 ----- 0.250 -1.329 ----- RESID 8 (P): ----- -0.276 ----- 0.568 ----- ----- RESID 9 (K): 3.275 0.054 ----- 3.295 ----- ----- RESID 10 (S): -0.826 -0.384 ----- -0.838 -0.941 ----- RESID 11 (E): -1.675 -0.113 ----- 0.136 ----- ----- RESID 12 (C): -0.335 0.229 ----- -6.556 10.710 ----- RESID 13 (T): -8.519 -0.322 ----- -1.365 -0.832 ----- RESID 14 (Q): -2.793 -0.405 ----- 0.361 ----- ----- RESID 15 (F): -1.556 -0.041 ----- -0.270 0.778 ----- RESID 16 (R): 1.712 -0.254 ----- 0.546 ----- ----- RESID 17 (C): -0.644 -0.351 ----- -4.013 9.760 ----- RESID 18 (R): -4.321 -0.014 ----- -0.893 ----- ----- RESID 19 (T): -3.592 -0.028 ----- -1.067 1.148 ----- RESID 20 (S): -0.604 0.436 ----- -0.789 -0.414 ----- RESID 21 (M): -3.092 -0.097 ----- -0.696 -0.442 ----- RESID 22 (K): 0.071 0.179 ----- -0.654 ----- ----- RESID 23 (Y): 1.581 -0.098 ----- -1.409 ----- ----- RESID 24 (R): -0.579 0.020 ----- 1.003 ----- ----- RESID 25 (L): -5.559 0.092 ----- 0.645 1.542 ----- RESID 26 (N): -3.046 0.690 ----- -0.358 ----- ----- RESID 27 (L): -1.429 0.065 ----- -0.944 0.334 ----- RESID 28 (C): 4.194 0.620 ----- -2.735 ----- ----- RESID 29 (K): -5.127 -0.530 ----- 1.709 ----- ----- RESID 30 (K): -4.225 -0.178 ----- -0.138 ----- ----- RESID 31 (T): 7.528 -0.301 ----- 2.734 -0.806 ----- RESID 32 (C): -4.315 0.474 ----- -6.192 9.168 ----- RESID 33 (G): 0.054 ----- ----- 0.687 ----- ----- RESID 34 (T): 2.823 -0.056 ----- 0.619 -1.886 ----- DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 30 Average Difference: 0.893 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 32 Average Difference: 0.005 +/- 0.295 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: 2.144 ppm Count: 32 Average Difference: 0.610 +/- 2.088 ppm DATA CS_STAT_INFO CB RMS: 4.378 ppm Count: 16 Average Difference: -1.643 +/- 4.191 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.103 0.647 RESID 3 (C): CA 55.000 55.000 60.540 -5.540 RESID 4 (K): N 124.800 124.800 120.748 4.052 RESID 4 (K): HA 4.520 4.520 4.671 -0.151 RESID 4 (K): CA 54.800 54.800 54.978 -0.179 RESID 4 (K): CB 35.300 35.300 36.543 -1.243 RESID 5 (D): N 120.600 120.600 118.013 2.587 RESID 5 (D): HA 4.960 4.960 4.965 -0.005 RESID 5 (D): CA 54.200 54.200 53.584 0.616 RESID 6 (Y): N 120.400 120.400 120.703 -0.303 RESID 6 (Y): HA 4.670 4.670 4.686 -0.016 RESID 6 (Y): CA 58.200 58.200 58.343 -0.143 RESID 6 (Y): CB 39.100 39.100 40.042 -0.942 RESID 7 (L): N 118.800 118.800 118.270 0.530 RESID 7 (L): HA 4.850 4.850 4.822 0.028 RESID 7 (L): CA 51.800 51.800 51.904 -0.104 RESID 7 (L): CB 43.500 43.500 44.754 -1.254 RESID 8 (P): HA 4.480 4.480 4.825 -0.345 RESID 8 (P): CA 62.300 62.300 61.975 0.325 RESID 9 (K): N 122.700 122.700 118.934 3.766 RESID 9 (K): HA 4.060 4.060 3.965 0.095 RESID 9 (K): CA 62.700 62.700 59.921 2.779 RESID 10 (S): N 111.000 111.000 112.003 -1.003 RESID 10 (S): HA 4.030 4.030 4.399 -0.369 RESID 10 (S): CA 59.300 59.300 60.199 -0.899 RESID 10 (S): CB 62.100 62.100 62.783 -0.683 RESID 11 (E): N 117.800 117.800 119.435 -1.635 RESID 11 (E): HA 4.390 4.390 4.594 -0.204 RESID 11 (E): CA 58.100 58.100 57.948 0.152 RESID 12 (C): N 120.300 120.300 119.040 1.260 RESID 12 (C): HA 5.120 5.120 4.954 0.166 RESID 12 (C): CA 52.000 52.000 56.140 -4.140 RESID 12 (C): CB 37.500 37.500 25.566 11.934 RESID 13 (T): N 109.800 109.800 115.278 -5.478 RESID 13 (T): HA 4.490 4.490 4.622 -0.132 RESID 13 (T): CA 59.000 59.000 60.047 -1.046 RESID 13 (T): CB 70.900 70.900 71.964 -1.064 RESID 14 (Q): N 120.800 120.800 123.032 -2.232 RESID 14 (Q): HA 3.830 3.830 4.240 -0.410 RESID 14 (Q): CA 59.100 59.100 58.732 0.368 RESID 15 (F): N 118.300 118.300 119.657 -1.357 RESID 15 (F): HA 4.150 4.150 4.195 -0.045 RESID 15 (F): CA 61.300 61.300 61.519 -0.219 RESID 15 (F): CB 39.200 39.200 38.413 0.787 RESID 16 (R): N 121.000 121.000 119.685 1.315 RESID 16 (R): HA 3.590 3.590 3.839 -0.249 RESID 16 (R): CA 59.600 59.600 58.519 1.081 RESID 17 (C): N 115.200 115.200 116.144 -0.944 RESID 17 (C): HA 4.200 4.200 4.566 -0.366 RESID 17 (C): CA 56.500 56.500 61.382 -4.882 RESID 17 (C): CB 35.900 35.900 25.872 10.028 RESID 18 (R): N 114.500 114.500 118.973 -4.473 RESID 18 (R): HA 4.130 4.130 4.136 -0.006 RESID 18 (R): CA 58.000 58.000 58.814 -0.814 RESID 19 (T): N 106.000 106.000 109.793 -3.793 RESID 19 (T): HA 4.310 4.310 4.358 -0.048 RESID 19 (T): CA 61.800 61.800 62.684 -0.884 RESID 19 (T): CB 71.200 71.200 70.182 1.018 RESID 20 (S): N 117.000 117.000 118.655 -1.655 RESID 20 (S): HA 5.060 5.060 4.772 0.288 RESID 20 (S): CA 56.100 56.100 57.948 -1.848 RESID 20 (S): CB 63.200 63.200 64.315 -1.115 RESID 21 (M): N 125.400 125.400 127.113 -1.713 RESID 21 (M): HA 4.150 4.150 4.222 -0.072 RESID 21 (M): CA 58.700 58.700 59.014 -0.314 RESID 21 (M): CB 32.300 32.300 32.631 -0.331 RESID 22 (K): N 119.500 119.500 120.149 -0.649 RESID 22 (K): HA 4.110 4.110 3.885 0.225 RESID 22 (K): CA 59.200 59.200 59.869 -0.669 RESID 23 (Y): N 118.900 118.900 116.715 2.185 RESID 23 (Y): HA 4.040 4.040 4.122 -0.082 RESID 23 (Y): CA 60.200 60.200 61.587 -1.387 RESID 24 (R): N 117.400 117.400 118.160 -0.760 RESID 24 (R): HA 4.070 4.070 4.149 -0.079 RESID 24 (R): CA 60.000 60.000 58.885 1.115 RESID 25 (L): N 110.600 110.600 116.538 -5.938 RESID 25 (L): HA 4.410 4.410 4.287 0.123 RESID 25 (L): CA 55.800 55.800 55.873 -0.073 RESID 25 (L): CB 42.700 42.700 40.819 1.881 RESID 26 (N): N 113.400 113.400 116.709 -3.309 RESID 26 (N): HA 5.100 5.100 4.407 0.693 RESID 26 (N): CA 55.100 55.100 55.612 -0.512 RESID 27 (L): N 117.000 117.000 119.476 -2.476 RESID 27 (L): HA 4.400 4.400 4.401 -0.001 RESID 27 (L): CA 55.100 55.100 55.211 -0.111 RESID 27 (L): CB 43.500 43.500 43.015 0.485 RESID 28 (C): N 118.600 118.600 117.340 1.260 RESID 28 (C): HA 5.460 5.460 4.665 0.795 RESID 28 (C): CA 53.600 53.600 57.794 -4.194 RESID 29 (K): N 118.300 118.300 125.313 -7.013 RESID 29 (K): HA 3.820 3.820 4.236 -0.416 RESID 29 (K): CA 60.200 60.200 58.843 1.357 RESID 30 (K): N 116.900 116.900 121.286 -4.386 RESID 30 (K): HA 4.150 4.150 4.210 -0.060 RESID 30 (K): CA 58.700 58.700 58.965 -0.265 RESID 31 (T): N 123.600 123.600 116.470 7.130 RESID 31 (T): HA 3.800 3.800 4.088 -0.288 RESID 31 (T): CA 68.400 68.400 66.403 1.997 RESID 31 (T): CB 67.800 67.800 68.754 -0.954 RESID 32 (C): N 113.600 113.600 117.352 -3.752 RESID 32 (C): HA 4.840 4.840 4.331 0.509 RESID 32 (C): CA 52.700 52.700 59.020 -6.320 RESID 32 (C): CB 35.500 35.500 26.243 9.257 RESID 33 (G): N 109.700 109.700 108.663 1.037 RESID 33 (G): CA 46.700 46.700 46.068 0.632 RESID 34 (T): N 113.800 113.800 112.726 1.074 RESID 34 (T): HA 4.320 4.320 4.419 -0.099 RESID 34 (T): CA 62.600 62.600 61.788 0.812 RESID 34 (T): CB 68.100 68.100 70.095 -1.995 N HA C CA CB H RESID 4 (K): 4.052 -0.151 ----- -0.179 -1.243 ----- RESID 5 (D): 2.587 -0.005 ----- 0.616 ----- ----- RESID 6 (Y): -0.303 -0.016 ----- -0.143 -0.942 ----- RESID 7 (L): 0.530 0.028 ----- -0.104 -1.254 ----- RESID 8 (P): ----- -0.345 ----- 0.325 ----- ----- RESID 9 (K): 3.766 0.095 ----- 2.779 ----- ----- RESID 10 (S): -1.003 -0.369 ----- -0.899 -0.683 ----- RESID 11 (E): -1.635 -0.204 ----- 0.152 ----- ----- RESID 12 (C): 1.260 0.166 ----- -4.140 11.934 ----- RESID 13 (T): -5.478 -0.132 ----- -1.046 -1.064 ----- RESID 14 (Q): -2.232 -0.410 ----- 0.368 ----- ----- RESID 15 (F): -1.357 -0.045 ----- -0.219 0.787 ----- RESID 16 (R): 1.315 -0.249 ----- 1.081 ----- ----- RESID 17 (C): -0.944 -0.366 ----- -4.882 10.028 ----- RESID 18 (R): -4.473 -0.006 ----- -0.814 ----- ----- RESID 19 (T): -3.793 -0.048 ----- -0.884 1.018 ----- RESID 20 (S): -1.655 0.288 ----- -1.848 -1.115 ----- RESID 21 (M): -1.713 -0.072 ----- -0.314 -0.331 ----- RESID 22 (K): -0.649 0.225 ----- -0.669 ----- ----- RESID 23 (Y): 2.185 -0.082 ----- -1.387 ----- ----- RESID 24 (R): -0.760 -0.079 ----- 1.115 ----- ----- RESID 25 (L): -5.938 0.123 ----- -0.073 1.881 ----- RESID 26 (N): -3.309 0.693 ----- -0.512 ----- ----- RESID 27 (L): -2.476 -0.001 ----- -0.111 0.485 ----- RESID 28 (C): 1.260 0.795 ----- -4.194 ----- ----- RESID 29 (K): -7.013 -0.416 ----- 1.357 ----- ----- RESID 30 (K): -4.386 -0.060 ----- -0.265 ----- ----- RESID 31 (T): 7.130 -0.288 ----- 1.997 -0.954 ----- RESID 32 (C): -3.752 0.509 ----- -6.320 9.257 ----- RESID 33 (G): 1.037 ----- ----- 0.632 ----- ----- RESID 34 (T): 1.074 -0.099 ----- 0.812 -1.995 ----- DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 30 Average Difference: 0.889 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 32 Average Difference: -0.016 +/- 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: 2.212 ppm Count: 32 Average Difference: 0.728 +/- 2.122 ppm DATA CS_STAT_INFO CB RMS: 4.650 ppm Count: 16 Average Difference: -1.613 +/- 4.504 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 5.048 -0.298 RESID 3 (C): CA 55.000 55.000 57.586 -2.586 RESID 4 (K): N 124.800 124.800 119.818 4.982 RESID 4 (K): HA 4.520 4.520 4.505 0.015 RESID 4 (K): CA 54.800 54.800 55.820 -1.020 RESID 4 (K): CB 35.300 35.300 34.842 0.458 RESID 5 (D): N 120.600 120.600 118.592 2.008 RESID 5 (D): HA 4.960 4.960 4.961 -0.001 RESID 5 (D): CA 54.200 54.200 53.387 0.813 RESID 6 (Y): N 120.400 120.400 121.873 -1.473 RESID 6 (Y): HA 4.670 4.670 4.455 0.215 RESID 6 (Y): CA 58.200 58.200 59.678 -1.478 RESID 6 (Y): CB 39.100 39.100 39.728 -0.628 RESID 7 (L): N 118.800 118.800 117.997 0.803 RESID 7 (L): HA 4.850 4.850 4.848 0.002 RESID 7 (L): CA 51.800 51.800 51.356 0.444 RESID 7 (L): CB 43.500 43.500 45.411 -1.911 RESID 8 (P): HA 4.480 4.480 4.694 -0.214 RESID 8 (P): CA 62.300 62.300 61.785 0.515 RESID 9 (K): N 122.700 122.700 119.410 3.290 RESID 9 (K): HA 4.060 4.060 3.991 0.069 RESID 9 (K): CA 62.700 62.700 59.322 3.378 RESID 10 (S): N 111.000 111.000 112.681 -1.681 RESID 10 (S): HA 4.030 4.030 4.419 -0.389 RESID 10 (S): CA 59.300 59.300 60.081 -0.781 RESID 10 (S): CB 62.100 62.100 63.172 -1.072 RESID 11 (E): N 117.800 117.800 119.958 -2.158 RESID 11 (E): HA 4.390 4.390 4.510 -0.120 RESID 11 (E): CA 58.100 58.100 57.733 0.367 RESID 12 (C): N 120.300 120.300 120.619 -0.319 RESID 12 (C): HA 5.120 5.120 4.931 0.189 RESID 12 (C): CA 52.000 52.000 58.518 -6.518 RESID 12 (C): CB 37.500 37.500 26.848 10.652 RESID 13 (T): N 109.800 109.800 118.140 -8.340 RESID 13 (T): HA 4.490 4.490 4.812 -0.322 RESID 13 (T): CA 59.000 59.000 60.346 -1.347 RESID 13 (T): CB 70.900 70.900 71.744 -0.844 RESID 14 (Q): N 120.800 120.800 123.479 -2.679 RESID 14 (Q): HA 3.830 3.830 4.267 -0.437 RESID 14 (Q): CA 59.100 59.100 58.727 0.373 RESID 15 (F): N 118.300 118.300 119.846 -1.546 RESID 15 (F): HA 4.150 4.150 4.182 -0.032 RESID 15 (F): CA 61.300 61.300 61.580 -0.280 RESID 15 (F): CB 39.200 39.200 38.417 0.783 RESID 16 (R): N 121.000 121.000 119.340 1.660 RESID 16 (R): HA 3.590 3.590 3.819 -0.229 RESID 16 (R): CA 59.600 59.600 59.040 0.560 RESID 17 (C): N 115.200 115.200 115.747 -0.547 RESID 17 (C): HA 4.200 4.200 4.549 -0.349 RESID 17 (C): CA 56.500 56.500 60.488 -3.988 RESID 17 (C): CB 35.900 35.900 26.010 9.890 RESID 18 (R): N 114.500 114.500 119.284 -4.784 RESID 18 (R): HA 4.130 4.130 4.164 -0.034 RESID 18 (R): CA 58.000 58.000 58.482 -0.482 RESID 19 (T): N 106.000 106.000 110.468 -4.468 RESID 19 (T): HA 4.310 4.310 4.331 -0.021 RESID 19 (T): CA 61.800 61.800 62.604 -0.804 RESID 19 (T): CB 71.200 71.200 69.944 1.256 RESID 20 (S): N 117.000 117.000 117.097 -0.097 RESID 20 (S): HA 5.060 5.060 4.657 0.403 RESID 20 (S): CA 56.100 56.100 56.965 -0.865 RESID 20 (S): CB 63.200 63.200 64.065 -0.865 RESID 21 (M): N 125.400 125.400 127.945 -2.545 RESID 21 (M): HA 4.150 4.150 4.278 -0.128 RESID 21 (M): CA 58.700 58.700 58.668 0.032 RESID 21 (M): CB 32.300 32.300 32.553 -0.253 RESID 22 (K): N 119.500 119.500 119.922 -0.422 RESID 22 (K): HA 4.110 4.110 3.941 0.169 RESID 22 (K): CA 59.200 59.200 59.866 -0.666 RESID 23 (Y): N 118.900 118.900 117.398 1.502 RESID 23 (Y): HA 4.040 4.040 4.121 -0.081 RESID 23 (Y): CA 60.200 60.200 61.688 -1.488 RESID 24 (R): N 117.400 117.400 117.649 -0.249 RESID 24 (R): HA 4.070 4.070 4.108 -0.038 RESID 24 (R): CA 60.000 60.000 58.970 1.030 RESID 25 (L): N 110.600 110.600 116.968 -6.368 RESID 25 (L): HA 4.410 4.410 4.351 0.059 RESID 25 (L): CA 55.800 55.800 55.860 -0.060 RESID 25 (L): CB 42.700 42.700 40.641 2.059 RESID 26 (N): N 113.400 113.400 117.432 -4.032 RESID 26 (N): HA 5.100 5.100 4.427 0.673 RESID 26 (N): CA 55.100 55.100 56.014 -0.914 RESID 27 (L): N 117.000 117.000 119.121 -2.121 RESID 27 (L): HA 4.400 4.400 4.291 0.109 RESID 27 (L): CA 55.100 55.100 56.126 -1.026 RESID 27 (L): CB 43.500 43.500 43.241 0.259 RESID 28 (C): N 118.600 118.600 114.914 3.686 RESID 28 (C): HA 5.460 5.460 4.876 0.584 RESID 28 (C): CA 53.600 53.600 56.626 -3.026 RESID 29 (K): N 118.300 118.300 124.207 -5.907 RESID 29 (K): HA 3.820 3.820 4.232 -0.412 RESID 29 (K): CA 60.200 60.200 58.736 1.464 RESID 30 (K): N 116.900 116.900 120.799 -3.899 RESID 30 (K): HA 4.150 4.150 4.174 -0.024 RESID 30 (K): CA 58.700 58.700 59.107 -0.407 RESID 31 (T): N 123.600 123.600 116.300 7.300 RESID 31 (T): HA 3.800 3.800 4.094 -0.294 RESID 31 (T): CA 68.400 68.400 66.571 1.829 RESID 31 (T): CB 67.800 67.800 68.889 -1.089 RESID 32 (C): N 113.600 113.600 117.342 -3.742 RESID 32 (C): HA 4.840 4.840 4.353 0.487 RESID 32 (C): CA 52.700 52.700 58.933 -6.233 RESID 32 (C): CB 35.500 35.500 26.284 9.216 RESID 33 (G): N 109.700 109.700 109.272 0.428 RESID 33 (G): CA 46.700 46.700 45.991 0.709 RESID 34 (T): N 113.800 113.800 111.920 1.880 RESID 34 (T): HA 4.320 4.320 4.362 -0.042 RESID 34 (T): CA 62.600 62.600 63.058 -0.458 RESID 34 (T): CB 68.100 68.100 69.802 -1.702 N HA C CA CB H RESID 4 (K): 4.982 0.015 ----- -1.020 0.458 ----- RESID 5 (D): 2.008 -0.001 ----- 0.813 ----- ----- RESID 6 (Y): -1.473 0.215 ----- -1.478 -0.628 ----- RESID 7 (L): 0.803 0.002 ----- 0.444 -1.911 ----- RESID 8 (P): ----- -0.214 ----- 0.515 ----- ----- RESID 9 (K): 3.290 0.069 ----- 3.378 ----- ----- RESID 10 (S): -1.681 -0.389 ----- -0.781 -1.072 ----- RESID 11 (E): -2.158 -0.120 ----- 0.367 ----- ----- RESID 12 (C): -0.319 0.189 ----- -6.518 10.652 ----- RESID 13 (T): -8.340 -0.322 ----- -1.347 -0.844 ----- RESID 14 (Q): -2.679 -0.437 ----- 0.373 ----- ----- RESID 15 (F): -1.546 -0.032 ----- -0.280 0.783 ----- RESID 16 (R): 1.660 -0.229 ----- 0.560 ----- ----- RESID 17 (C): -0.547 -0.349 ----- -3.988 9.890 ----- RESID 18 (R): -4.784 -0.034 ----- -0.482 ----- ----- RESID 19 (T): -4.468 -0.021 ----- -0.804 1.256 ----- RESID 20 (S): -0.097 0.403 ----- -0.865 -0.865 ----- RESID 21 (M): -2.545 -0.128 ----- 0.032 -0.253 ----- RESID 22 (K): -0.422 0.169 ----- -0.666 ----- ----- RESID 23 (Y): 1.502 -0.081 ----- -1.488 ----- ----- RESID 24 (R): -0.249 -0.038 ----- 1.030 ----- ----- RESID 25 (L): -6.368 0.059 ----- -0.060 2.059 ----- RESID 26 (N): -4.032 0.673 ----- -0.914 ----- ----- RESID 27 (L): -2.121 0.109 ----- -1.026 0.259 ----- RESID 28 (C): 3.686 0.584 ----- -3.026 ----- ----- RESID 29 (K): -5.907 -0.412 ----- 1.464 ----- ----- RESID 30 (K): -3.899 -0.024 ----- -0.407 ----- ----- RESID 31 (T): 7.300 -0.294 ----- 1.829 -1.089 ----- RESID 32 (C): -3.742 0.487 ----- -6.233 9.216 ----- RESID 33 (G): 0.428 ----- ----- 0.709 ----- ----- RESID 34 (T): 1.880 -0.042 ----- -0.458 -1.702 ----- DATA CS_STAT_INFO N RMS: 3.559 ppm Count: 30 Average Difference: 0.995 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 32 Average Difference: 0.003 +/- 0.286 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: 32 Average Difference: 0.716 +/- 2.041 ppm DATA CS_STAT_INFO CB RMS: 4.428 ppm Count: 16 Average Difference: -1.638 +/- 4.249 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.279 0.471 RESID 3 (C): CA 55.000 55.000 59.266 -4.266 RESID 4 (K): N 124.800 124.800 125.247 -0.447 RESID 4 (K): HA 4.520 4.520 4.548 -0.028 RESID 4 (K): CA 54.800 54.800 55.366 -0.566 RESID 4 (K): CB 35.300 35.300 36.111 -0.811 RESID 5 (D): N 120.600 120.600 118.764 1.836 RESID 5 (D): HA 4.960 4.960 4.962 -0.002 RESID 5 (D): CA 54.200 54.200 53.322 0.878 RESID 6 (Y): N 120.400 120.400 122.202 -1.802 RESID 6 (Y): HA 4.670 4.670 4.456 0.214 RESID 6 (Y): CA 58.200 58.200 59.630 -1.429 RESID 6 (Y): CB 39.100 39.100 39.625 -0.525 RESID 7 (L): N 118.800 118.800 118.576 0.224 RESID 7 (L): HA 4.850 4.850 4.702 0.148 RESID 7 (L): CA 51.800 51.800 51.317 0.483 RESID 7 (L): CB 43.500 43.500 45.138 -1.638 RESID 8 (P): HA 4.480 4.480 4.612 -0.132 RESID 8 (P): CA 62.300 62.300 61.646 0.654 RESID 9 (K): N 122.700 122.700 119.394 3.306 RESID 9 (K): HA 4.060 4.060 3.995 0.065 RESID 9 (K): CA 62.700 62.700 59.325 3.375 RESID 10 (S): N 111.000 111.000 113.011 -2.011 RESID 10 (S): HA 4.030 4.030 4.415 -0.385 RESID 10 (S): CA 59.300 59.300 59.904 -0.604 RESID 10 (S): CB 62.100 62.100 63.190 -1.090 RESID 11 (E): N 117.800 117.800 120.164 -2.364 RESID 11 (E): HA 4.390 4.390 4.505 -0.115 RESID 11 (E): CA 58.100 58.100 57.560 0.539 RESID 12 (C): N 120.300 120.300 120.676 -0.376 RESID 12 (C): HA 5.120 5.120 4.876 0.244 RESID 12 (C): CA 52.000 52.000 58.504 -6.504 RESID 12 (C): CB 37.500 37.500 26.745 10.755 RESID 13 (T): N 109.800 109.800 118.286 -8.486 RESID 13 (T): HA 4.490 4.490 4.795 -0.305 RESID 13 (T): CA 59.000 59.000 60.355 -1.355 RESID 13 (T): CB 70.900 70.900 71.707 -0.807 RESID 14 (Q): N 120.800 120.800 123.301 -2.501 RESID 14 (Q): HA 3.830 3.830 4.297 -0.467 RESID 14 (Q): CA 59.100 59.100 58.670 0.430 RESID 15 (F): N 118.300 118.300 119.828 -1.528 RESID 15 (F): HA 4.150 4.150 4.205 -0.055 RESID 15 (F): CA 61.300 61.300 61.528 -0.228 RESID 15 (F): CB 39.200 39.200 38.444 0.756 RESID 16 (R): N 121.000 121.000 120.269 0.731 RESID 16 (R): HA 3.590 3.590 3.876 -0.286 RESID 16 (R): CA 59.600 59.600 58.674 0.926 RESID 17 (C): N 115.200 115.200 116.926 -1.726 RESID 17 (C): HA 4.200 4.200 4.365 -0.165 RESID 17 (C): CA 56.500 56.500 61.030 -4.530 RESID 17 (C): CB 35.900 35.900 25.804 10.096 RESID 18 (R): N 114.500 114.500 118.730 -4.230 RESID 18 (R): HA 4.130 4.130 4.134 -0.004 RESID 18 (R): CA 58.000 58.000 58.847 -0.847 RESID 19 (T): N 106.000 106.000 109.673 -3.673 RESID 19 (T): HA 4.310 4.310 4.317 -0.007 RESID 19 (T): CA 61.800 61.800 62.673 -0.873 RESID 19 (T): CB 71.200 71.200 69.638 1.562 RESID 20 (S): N 117.000 117.000 119.346 -2.346 RESID 20 (S): HA 5.060 5.060 4.609 0.451 RESID 20 (S): CA 56.100 56.100 58.435 -2.335 RESID 20 (S): CB 63.200 63.200 63.813 -0.613 RESID 21 (M): N 125.400 125.400 127.225 -1.825 RESID 21 (M): HA 4.150 4.150 4.231 -0.081 RESID 21 (M): CA 58.700 58.700 59.627 -0.927 RESID 21 (M): CB 32.300 32.300 32.880 -0.580 RESID 22 (K): N 119.500 119.500 119.126 0.374 RESID 22 (K): HA 4.110 4.110 3.997 0.113 RESID 22 (K): CA 59.200 59.200 58.988 0.212 RESID 23 (Y): N 118.900 118.900 117.199 1.701 RESID 23 (Y): HA 4.040 4.040 4.260 -0.220 RESID 23 (Y): CA 60.200 60.200 62.657 -2.457 RESID 24 (R): N 117.400 117.400 118.570 -1.170 RESID 24 (R): HA 4.070 4.070 4.174 -0.104 RESID 24 (R): CA 60.000 60.000 59.311 0.689 RESID 25 (L): N 110.600 110.600 115.922 -5.322 RESID 25 (L): HA 4.410 4.410 4.310 0.100 RESID 25 (L): CA 55.800 55.800 56.000 -0.200 RESID 25 (L): CB 42.700 42.700 40.944 1.756 RESID 26 (N): N 113.400 113.400 116.716 -3.316 RESID 26 (N): HA 5.100 5.100 4.453 0.647 RESID 26 (N): CA 55.100 55.100 55.396 -0.296 RESID 27 (L): N 117.000 117.000 119.124 -2.124 RESID 27 (L): HA 4.400 4.400 4.303 0.097 RESID 27 (L): CA 55.100 55.100 56.242 -1.142 RESID 27 (L): CB 43.500 43.500 43.544 -0.043 RESID 28 (C): N 118.600 118.600 114.913 3.687 RESID 28 (C): HA 5.460 5.460 4.835 0.625 RESID 28 (C): CA 53.600 53.600 56.757 -3.157 RESID 29 (K): N 118.300 118.300 123.460 -5.160 RESID 29 (K): HA 3.820 3.820 4.355 -0.535 RESID 29 (K): CA 60.200 60.200 58.885 1.315 RESID 30 (K): N 116.900 116.900 120.959 -4.059 RESID 30 (K): HA 4.150 4.150 4.229 -0.079 RESID 30 (K): CA 58.700 58.700 58.907 -0.207 RESID 31 (T): N 123.600 123.600 116.484 7.116 RESID 31 (T): HA 3.800 3.800 4.050 -0.250 RESID 31 (T): CA 68.400 68.400 66.284 2.115 RESID 31 (T): CB 67.800 67.800 68.907 -1.107 RESID 32 (C): N 113.600 113.600 117.298 -3.698 RESID 32 (C): HA 4.840 4.840 4.348 0.492 RESID 32 (C): CA 52.700 52.700 58.937 -6.237 RESID 32 (C): CB 35.500 35.500 26.280 9.220 RESID 33 (G): N 109.700 109.700 108.632 1.068 RESID 33 (G): CA 46.700 46.700 45.981 0.719 RESID 34 (T): N 113.800 113.800 112.587 1.213 RESID 34 (T): HA 4.320 4.320 4.436 -0.116 RESID 34 (T): CA 62.600 62.600 61.455 1.145 RESID 34 (T): CB 68.100 68.100 70.006 -1.906 N HA C CA CB H RESID 4 (K): -0.447 -0.028 ----- -0.566 -0.811 ----- RESID 5 (D): 1.836 -0.002 ----- 0.878 ----- ----- RESID 6 (Y): -1.802 0.214 ----- -1.429 -0.525 ----- RESID 7 (L): 0.224 0.148 ----- 0.483 -1.638 ----- RESID 8 (P): ----- -0.132 ----- 0.654 ----- ----- RESID 9 (K): 3.306 0.065 ----- 3.375 ----- ----- RESID 10 (S): -2.011 -0.385 ----- -0.604 -1.090 ----- RESID 11 (E): -2.364 -0.115 ----- 0.539 ----- ----- RESID 12 (C): -0.376 0.244 ----- -6.504 10.755 ----- RESID 13 (T): -8.486 -0.305 ----- -1.355 -0.807 ----- RESID 14 (Q): -2.501 -0.467 ----- 0.430 ----- ----- RESID 15 (F): -1.528 -0.055 ----- -0.228 0.756 ----- RESID 16 (R): 0.731 -0.286 ----- 0.926 ----- ----- RESID 17 (C): -1.726 -0.165 ----- -4.530 10.096 ----- RESID 18 (R): -4.230 -0.004 ----- -0.847 ----- ----- RESID 19 (T): -3.673 -0.007 ----- -0.873 1.562 ----- RESID 20 (S): -2.346 0.451 ----- -2.335 -0.613 ----- RESID 21 (M): -1.825 -0.081 ----- -0.927 -0.580 ----- RESID 22 (K): 0.374 0.113 ----- 0.212 ----- ----- RESID 23 (Y): 1.701 -0.220 ----- -2.457 ----- ----- RESID 24 (R): -1.170 -0.104 ----- 0.689 ----- ----- RESID 25 (L): -5.322 0.100 ----- -0.200 1.756 ----- RESID 26 (N): -3.316 0.647 ----- -0.296 ----- ----- RESID 27 (L): -2.124 0.097 ----- -1.142 -0.043 ----- RESID 28 (C): 3.687 0.625 ----- -3.157 ----- ----- RESID 29 (K): -5.160 -0.535 ----- 1.315 ----- ----- RESID 30 (K): -4.059 -0.079 ----- -0.207 ----- ----- RESID 31 (T): 7.116 -0.250 ----- 2.115 -1.107 ----- RESID 32 (C): -3.698 0.492 ----- -6.237 9.220 ----- RESID 33 (G): 1.068 ----- ----- 0.719 ----- ----- RESID 34 (T): 1.213 -0.116 ----- 1.145 -1.906 ----- DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 30 Average Difference: 1.230 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 32 Average Difference: -0.024 +/- 0.303 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: 2.322 ppm Count: 32 Average Difference: 0.771 +/- 2.225 ppm DATA CS_STAT_INFO CB RMS: 4.470 ppm Count: 16 Average Difference: -1.564 +/- 4.325 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.789 -0.039 RESID 3 (C): CA 55.000 55.000 58.671 -3.671 RESID 4 (K): N 124.800 124.800 123.040 1.760 RESID 4 (K): HA 4.520 4.520 4.597 -0.077 RESID 4 (K): CA 54.800 54.800 55.338 -0.538 RESID 4 (K): CB 35.300 35.300 35.432 -0.132 RESID 5 (D): N 120.600 120.600 118.701 1.899 RESID 5 (D): HA 4.960 4.960 4.958 0.002 RESID 5 (D): CA 54.200 54.200 53.237 0.963 RESID 6 (Y): N 120.400 120.400 120.981 -0.581 RESID 6 (Y): HA 4.670 4.670 4.637 0.033 RESID 6 (Y): CA 58.200 58.200 58.164 0.036 RESID 6 (Y): CB 39.100 39.100 39.738 -0.638 RESID 7 (L): N 118.800 118.800 118.083 0.717 RESID 7 (L): HA 4.850 4.850 4.644 0.206 RESID 7 (L): CA 51.800 51.800 51.951 -0.151 RESID 7 (L): CB 43.500 43.500 44.352 -0.852 RESID 8 (P): HA 4.480 4.480 4.505 -0.025 RESID 8 (P): CA 62.300 62.300 62.691 -0.391 RESID 9 (K): N 122.700 122.700 118.971 3.729 RESID 9 (K): HA 4.060 4.060 3.989 0.071 RESID 9 (K): CA 62.700 62.700 59.441 3.259 RESID 10 (S): N 111.000 111.000 112.474 -1.474 RESID 10 (S): HA 4.030 4.030 4.401 -0.371 RESID 10 (S): CA 59.300 59.300 60.461 -1.161 RESID 10 (S): CB 62.100 62.100 62.698 -0.598 RESID 11 (E): N 117.800 117.800 121.031 -3.231 RESID 11 (E): HA 4.390 4.390 4.316 0.074 RESID 11 (E): CA 58.100 58.100 58.537 -0.437 RESID 12 (C): N 120.300 120.300 117.356 2.944 RESID 12 (C): HA 5.120 5.120 4.919 0.201 RESID 12 (C): CA 52.000 52.000 56.389 -4.389 RESID 12 (C): CB 37.500 37.500 25.592 11.908 RESID 13 (T): N 109.800 109.800 115.730 -5.930 RESID 13 (T): HA 4.490 4.490 4.597 -0.107 RESID 13 (T): CA 59.000 59.000 60.068 -1.068 RESID 13 (T): CB 70.900 70.900 72.039 -1.139 RESID 14 (Q): N 120.800 120.800 122.938 -2.138 RESID 14 (Q): HA 3.830 3.830 4.272 -0.442 RESID 14 (Q): CA 59.100 59.100 58.725 0.375 RESID 15 (F): N 118.300 118.300 119.706 -1.406 RESID 15 (F): HA 4.150 4.150 4.203 -0.053 RESID 15 (F): CA 61.300 61.300 61.585 -0.285 RESID 15 (F): CB 39.200 39.200 38.427 0.773 RESID 16 (R): N 121.000 121.000 119.135 1.865 RESID 16 (R): HA 3.590 3.590 3.845 -0.255 RESID 16 (R): CA 59.600 59.600 58.923 0.677 RESID 17 (C): N 115.200 115.200 115.671 -0.471 RESID 17 (C): HA 4.200 4.200 4.549 -0.349 RESID 17 (C): CA 56.500 56.500 60.908 -4.408 RESID 17 (C): CB 35.900 35.900 26.084 9.816 RESID 18 (R): N 114.500 114.500 118.953 -4.453 RESID 18 (R): HA 4.130 4.130 4.197 -0.067 RESID 18 (R): CA 58.000 58.000 58.641 -0.641 RESID 19 (T): N 106.000 106.000 109.749 -3.749 RESID 19 (T): HA 4.310 4.310 4.327 -0.017 RESID 19 (T): CA 61.800 61.800 62.851 -1.051 RESID 19 (T): CB 71.200 71.200 69.830 1.370 RESID 20 (S): N 117.000 117.000 117.300 -0.300 RESID 20 (S): HA 5.060 5.060 4.656 0.404 RESID 20 (S): CA 56.100 56.100 57.267 -1.167 RESID 20 (S): CB 63.200 63.200 63.762 -0.562 RESID 21 (M): N 125.400 125.400 128.920 -3.520 RESID 21 (M): HA 4.150 4.150 4.246 -0.096 RESID 21 (M): CA 58.700 58.700 59.010 -0.310 RESID 21 (M): CB 32.300 32.300 32.755 -0.455 RESID 22 (K): N 119.500 119.500 119.500 0.000 RESID 22 (K): HA 4.110 4.110 3.953 0.157 RESID 22 (K): CA 59.200 59.200 59.708 -0.507 RESID 23 (Y): N 118.900 118.900 117.494 1.406 RESID 23 (Y): HA 4.040 4.040 4.146 -0.106 RESID 23 (Y): CA 60.200 60.200 61.761 -1.561 RESID 24 (R): N 117.400 117.400 117.953 -0.553 RESID 24 (R): HA 4.070 4.070 4.038 0.032 RESID 24 (R): CA 60.000 60.000 59.037 0.963 RESID 25 (L): N 110.600 110.600 116.872 -6.272 RESID 25 (L): HA 4.410 4.410 4.292 0.118 RESID 25 (L): CA 55.800 55.800 55.843 -0.043 RESID 25 (L): CB 42.700 42.700 40.698 2.002 RESID 26 (N): N 113.400 113.400 116.215 -2.815 RESID 26 (N): HA 5.100 5.100 4.368 0.732 RESID 26 (N): CA 55.100 55.100 55.784 -0.684 RESID 27 (L): N 117.000 117.000 119.624 -2.624 RESID 27 (L): HA 4.400 4.400 4.373 0.027 RESID 27 (L): CA 55.100 55.100 55.293 -0.193 RESID 27 (L): CB 43.500 43.500 43.502 -0.002 RESID 28 (C): N 118.600 118.600 115.372 3.228 RESID 28 (C): HA 5.460 5.460 4.730 0.730 RESID 28 (C): CA 53.600 53.600 57.349 -3.749 RESID 29 (K): N 118.300 118.300 124.005 -5.705 RESID 29 (K): HA 3.820 3.820 4.341 -0.521 RESID 29 (K): CA 60.200 60.200 58.887 1.313 RESID 30 (K): N 116.900 116.900 120.868 -3.968 RESID 30 (K): HA 4.150 4.150 4.221 -0.071 RESID 30 (K): CA 58.700 58.700 58.973 -0.273 RESID 31 (T): N 123.600 123.600 116.972 6.628 RESID 31 (T): HA 3.800 3.800 4.062 -0.262 RESID 31 (T): CA 68.400 68.400 66.798 1.602 RESID 31 (T): CB 67.800 67.800 68.725 -0.925 RESID 32 (C): N 113.600 113.600 117.416 -3.816 RESID 32 (C): HA 4.840 4.840 4.341 0.499 RESID 32 (C): CA 52.700 52.700 58.961 -6.261 RESID 32 (C): CB 35.500 35.500 26.204 9.296 RESID 33 (G): N 109.700 109.700 108.691 1.009 RESID 33 (G): CA 46.700 46.700 46.108 0.592 RESID 34 (T): N 113.800 113.800 112.967 0.833 RESID 34 (T): HA 4.320 4.320 4.439 -0.119 RESID 34 (T): CA 62.600 62.600 61.513 1.087 RESID 34 (T): CB 68.100 68.100 69.962 -1.862 N HA C CA CB H RESID 4 (K): 1.760 -0.077 ----- -0.538 -0.132 ----- RESID 5 (D): 1.899 0.002 ----- 0.963 ----- ----- RESID 6 (Y): -0.581 0.033 ----- 0.036 -0.638 ----- RESID 7 (L): 0.717 0.206 ----- -0.151 -0.852 ----- RESID 8 (P): ----- -0.025 ----- -0.391 ----- ----- RESID 9 (K): 3.729 0.071 ----- 3.259 ----- ----- RESID 10 (S): -1.474 -0.371 ----- -1.161 -0.598 ----- RESID 11 (E): -3.231 0.074 ----- -0.437 ----- ----- RESID 12 (C): 2.944 0.201 ----- -4.389 11.908 ----- RESID 13 (T): -5.930 -0.107 ----- -1.068 -1.139 ----- RESID 14 (Q): -2.138 -0.442 ----- 0.375 ----- ----- RESID 15 (F): -1.406 -0.053 ----- -0.285 0.773 ----- RESID 16 (R): 1.865 -0.255 ----- 0.677 ----- ----- RESID 17 (C): -0.471 -0.349 ----- -4.408 9.816 ----- RESID 18 (R): -4.453 -0.067 ----- -0.641 ----- ----- RESID 19 (T): -3.749 -0.017 ----- -1.051 1.370 ----- RESID 20 (S): -0.300 0.404 ----- -1.167 -0.562 ----- RESID 21 (M): -3.520 -0.096 ----- -0.310 -0.455 ----- RESID 22 (K): 0.000 0.157 ----- -0.507 ----- ----- RESID 23 (Y): 1.406 -0.106 ----- -1.561 ----- ----- RESID 24 (R): -0.553 0.032 ----- 0.963 ----- ----- RESID 25 (L): -6.272 0.118 ----- -0.043 2.002 ----- RESID 26 (N): -2.815 0.732 ----- -0.684 ----- ----- RESID 27 (L): -2.624 0.027 ----- -0.193 -0.002 ----- RESID 28 (C): 3.228 0.730 ----- -3.749 ----- ----- RESID 29 (K): -5.705 -0.521 ----- 1.313 ----- ----- RESID 30 (K): -3.968 -0.071 ----- -0.273 ----- ----- RESID 31 (T): 6.628 -0.262 ----- 1.602 -0.925 ----- RESID 32 (C): -3.816 0.499 ----- -6.261 9.296 ----- RESID 33 (G): 1.009 ----- ----- 0.592 ----- ----- RESID 34 (T): 0.833 -0.119 ----- 1.087 -1.862 ----- DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 30 Average Difference: 0.900 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 32 Average Difference: -0.022 +/- 0.294 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: 2.045 ppm Count: 32 Average Difference: 0.690 +/- 1.956 ppm DATA CS_STAT_INFO CB RMS: 4.601 ppm Count: 16 Average Difference: -1.750 +/- 4.395 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.611 0.139 RESID 3 (C): CA 55.000 55.000 58.946 -3.946 RESID 4 (K): N 124.800 124.800 121.704 3.096 RESID 4 (K): HA 4.520 4.520 4.590 -0.070 RESID 4 (K): CA 54.800 54.800 55.236 -0.436 RESID 4 (K): CB 35.300 35.300 36.119 -0.819 RESID 5 (D): N 120.600 120.600 118.468 2.132 RESID 5 (D): HA 4.960 4.960 4.981 -0.021 RESID 5 (D): CA 54.200 54.200 53.345 0.855 RESID 6 (Y): N 120.400 120.400 120.303 0.097 RESID 6 (Y): HA 4.670 4.670 4.659 0.011 RESID 6 (Y): CA 58.200 58.200 58.313 -0.113 RESID 6 (Y): CB 39.100 39.100 39.955 -0.855 RESID 7 (L): N 118.800 118.800 118.572 0.228 RESID 7 (L): HA 4.850 4.850 4.761 0.089 RESID 7 (L): CA 51.800 51.800 51.740 0.060 RESID 7 (L): CB 43.500 43.500 44.667 -1.167 RESID 8 (P): HA 4.480 4.480 4.800 -0.320 RESID 8 (P): CA 62.300 62.300 61.855 0.445 RESID 9 (K): N 122.700 122.700 119.443 3.257 RESID 9 (K): HA 4.060 4.060 3.997 0.063 RESID 9 (K): CA 62.700 62.700 59.654 3.046 RESID 10 (S): N 111.000 111.000 112.441 -1.441 RESID 10 (S): HA 4.030 4.030 4.377 -0.347 RESID 10 (S): CA 59.300 59.300 60.068 -0.768 RESID 10 (S): CB 62.100 62.100 62.726 -0.626 RESID 11 (E): N 117.800 117.800 119.103 -1.303 RESID 11 (E): HA 4.390 4.390 4.585 -0.195 RESID 11 (E): CA 58.100 58.100 57.777 0.323 RESID 12 (C): N 120.300 120.300 119.249 1.051 RESID 12 (C): HA 5.120 5.120 5.089 0.031 RESID 12 (C): CA 52.000 52.000 56.063 -4.063 RESID 12 (C): CB 37.500 37.500 26.298 11.202 RESID 13 (T): N 109.800 109.800 114.762 -4.962 RESID 13 (T): HA 4.490 4.490 4.749 -0.259 RESID 13 (T): CA 59.000 59.000 60.230 -1.230 RESID 13 (T): CB 70.900 70.900 71.788 -0.888 RESID 14 (Q): N 120.800 120.800 122.884 -2.084 RESID 14 (Q): HA 3.830 3.830 4.242 -0.412 RESID 14 (Q): CA 59.100 59.100 59.999 -0.899 RESID 15 (F): N 118.300 118.300 118.951 -0.651 RESID 15 (F): HA 4.150 4.150 4.183 -0.033 RESID 15 (F): CA 61.300 61.300 61.537 -0.237 RESID 15 (F): CB 39.200 39.200 38.562 0.638 RESID 16 (R): N 121.000 121.000 119.091 1.909 RESID 16 (R): HA 3.590 3.590 3.798 -0.208 RESID 16 (R): CA 59.600 59.600 58.920 0.680 RESID 17 (C): N 115.200 115.200 115.829 -0.629 RESID 17 (C): HA 4.200 4.200 4.536 -0.336 RESID 17 (C): CA 56.500 56.500 61.184 -4.684 RESID 17 (C): CB 35.900 35.900 26.250 9.650 RESID 18 (R): N 114.500 114.500 118.802 -4.302 RESID 18 (R): HA 4.130 4.130 4.117 0.013 RESID 18 (R): CA 58.000 58.000 58.813 -0.813 RESID 19 (T): N 106.000 106.000 109.886 -3.886 RESID 19 (T): HA 4.310 4.310 4.315 -0.005 RESID 19 (T): CA 61.800 61.800 62.564 -0.764 RESID 19 (T): CB 71.200 71.200 69.655 1.545 RESID 20 (S): N 117.000 117.000 116.809 0.191 RESID 20 (S): HA 5.060 5.060 4.686 0.374 RESID 20 (S): CA 56.100 56.100 57.064 -0.964 RESID 20 (S): CB 63.200 63.200 64.154 -0.954 RESID 21 (M): N 125.400 125.400 128.340 -2.940 RESID 21 (M): HA 4.150 4.150 4.266 -0.116 RESID 21 (M): CA 58.700 58.700 58.689 0.011 RESID 21 (M): CB 32.300 32.300 32.606 -0.306 RESID 22 (K): N 119.500 119.500 119.624 -0.124 RESID 22 (K): HA 4.110 4.110 3.900 0.210 RESID 22 (K): CA 59.200 59.200 59.803 -0.603 RESID 23 (Y): N 118.900 118.900 116.954 1.946 RESID 23 (Y): HA 4.040 4.040 4.146 -0.105 RESID 23 (Y): CA 60.200 60.200 61.727 -1.526 RESID 24 (R): N 117.400 117.400 118.078 -0.678 RESID 24 (R): HA 4.070 4.070 4.073 -0.003 RESID 24 (R): CA 60.000 60.000 58.981 1.019 RESID 25 (L): N 110.600 110.600 116.530 -5.930 RESID 25 (L): HA 4.410 4.410 4.309 0.101 RESID 25 (L): CA 55.800 55.800 55.718 0.082 RESID 25 (L): CB 42.700 42.700 40.873 1.827 RESID 26 (N): N 113.400 113.400 116.394 -2.994 RESID 26 (N): HA 5.100 5.100 4.366 0.734 RESID 26 (N): CA 55.100 55.100 55.756 -0.656 RESID 27 (L): N 117.000 117.000 119.344 -2.344 RESID 27 (L): HA 4.400 4.400 4.356 0.044 RESID 27 (L): CA 55.100 55.100 55.331 -0.231 RESID 27 (L): CB 43.500 43.500 43.030 0.470 RESID 28 (C): N 118.600 118.600 116.028 2.572 RESID 28 (C): HA 5.460 5.460 4.808 0.652 RESID 28 (C): CA 53.600 53.600 57.075 -3.475 RESID 29 (K): N 118.300 118.300 124.570 -6.270 RESID 29 (K): HA 3.820 3.820 4.386 -0.566 RESID 29 (K): CA 60.200 60.200 58.408 1.792 RESID 30 (K): N 116.900 116.900 121.104 -4.204 RESID 30 (K): HA 4.150 4.150 4.334 -0.184 RESID 30 (K): CA 58.700 58.700 58.816 -0.115 RESID 31 (T): N 123.600 123.600 116.341 7.259 RESID 31 (T): HA 3.800 3.800 4.110 -0.310 RESID 31 (T): CA 68.400 68.400 66.339 2.061 RESID 31 (T): CB 67.800 67.800 68.816 -1.016 RESID 32 (C): N 113.600 113.600 117.588 -3.988 RESID 32 (C): HA 4.840 4.840 4.351 0.489 RESID 32 (C): CA 52.700 52.700 58.958 -6.258 RESID 32 (C): CB 35.500 35.500 26.172 9.328 RESID 33 (G): N 109.700 109.700 109.469 0.231 RESID 33 (G): CA 46.700 46.700 45.982 0.718 RESID 34 (T): N 113.800 113.800 111.264 2.536 RESID 34 (T): HA 4.320 4.320 4.369 -0.049 RESID 34 (T): CA 62.600 62.600 62.663 -0.063 RESID 34 (T): CB 68.100 68.100 69.996 -1.896 N HA C CA CB H RESID 4 (K): 3.096 -0.070 ----- -0.436 -0.819 ----- RESID 5 (D): 2.132 -0.021 ----- 0.855 ----- ----- RESID 6 (Y): 0.097 0.011 ----- -0.113 -0.855 ----- RESID 7 (L): 0.228 0.089 ----- 0.060 -1.167 ----- RESID 8 (P): ----- -0.320 ----- 0.445 ----- ----- RESID 9 (K): 3.257 0.063 ----- 3.046 ----- ----- RESID 10 (S): -1.441 -0.347 ----- -0.768 -0.626 ----- RESID 11 (E): -1.303 -0.195 ----- 0.323 ----- ----- RESID 12 (C): 1.051 0.031 ----- -4.063 11.202 ----- RESID 13 (T): -4.962 -0.259 ----- -1.230 -0.888 ----- RESID 14 (Q): -2.084 -0.412 ----- -0.899 ----- ----- RESID 15 (F): -0.651 -0.033 ----- -0.237 0.638 ----- RESID 16 (R): 1.909 -0.208 ----- 0.680 ----- ----- RESID 17 (C): -0.629 -0.336 ----- -4.684 9.650 ----- RESID 18 (R): -4.302 0.013 ----- -0.813 ----- ----- RESID 19 (T): -3.886 -0.005 ----- -0.764 1.545 ----- RESID 20 (S): 0.191 0.374 ----- -0.964 -0.954 ----- RESID 21 (M): -2.940 -0.116 ----- 0.011 -0.306 ----- RESID 22 (K): -0.124 0.210 ----- -0.603 ----- ----- RESID 23 (Y): 1.946 -0.105 ----- -1.526 ----- ----- RESID 24 (R): -0.678 -0.003 ----- 1.019 ----- ----- RESID 25 (L): -5.930 0.101 ----- 0.082 1.827 ----- RESID 26 (N): -2.994 0.734 ----- -0.656 ----- ----- RESID 27 (L): -2.344 0.044 ----- -0.231 0.470 ----- RESID 28 (C): 2.572 0.652 ----- -3.475 ----- ----- RESID 29 (K): -6.270 -0.566 ----- 1.792 ----- ----- RESID 30 (K): -4.204 -0.184 ----- -0.115 ----- ----- RESID 31 (T): 7.259 -0.310 ----- 2.061 -1.016 ----- RESID 32 (C): -3.988 0.489 ----- -6.258 9.328 ----- RESID 33 (G): 0.231 ----- ----- 0.718 ----- ----- RESID 34 (T): 2.536 -0.049 ----- -0.063 -1.896 ----- DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 30 Average Difference: 0.741 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 32 Average Difference: 0.006 +/- 0.296 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: 2.043 ppm Count: 32 Average Difference: 0.649 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 4.483 ppm Count: 16 Average Difference: -1.633 +/- 4.312 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.775 -0.025 RESID 3 (C): CA 55.000 55.000 59.124 -4.124 RESID 4 (K): N 124.800 124.800 122.947 1.853 RESID 4 (K): HA 4.520 4.520 4.504 0.016 RESID 4 (K): CA 54.800 54.800 55.628 -0.828 RESID 4 (K): CB 35.300 35.300 35.903 -0.603 RESID 5 (D): N 120.600 120.600 118.280 2.320 RESID 5 (D): HA 4.960 4.960 4.962 -0.002 RESID 5 (D): CA 54.200 54.200 53.595 0.605 RESID 6 (Y): N 120.400 120.400 120.618 -0.218 RESID 6 (Y): HA 4.670 4.670 4.631 0.039 RESID 6 (Y): CA 58.200 58.200 58.428 -0.228 RESID 6 (Y): CB 39.100 39.100 39.825 -0.725 RESID 7 (L): N 118.800 118.800 117.946 0.854 RESID 7 (L): HA 4.850 4.850 4.716 0.134 RESID 7 (L): CA 51.800 51.800 51.785 0.015 RESID 7 (L): CB 43.500 43.500 44.350 -0.850 RESID 8 (P): HA 4.480 4.480 4.500 -0.020 RESID 8 (P): CA 62.300 62.300 62.787 -0.487 RESID 9 (K): N 122.700 122.700 118.402 4.298 RESID 9 (K): HA 4.060 4.060 3.998 0.062 RESID 9 (K): CA 62.700 62.700 59.380 3.320 RESID 10 (S): N 111.000 111.000 112.911 -1.911 RESID 10 (S): HA 4.030 4.030 4.342 -0.312 RESID 10 (S): CA 59.300 59.300 60.461 -1.161 RESID 10 (S): CB 62.100 62.100 62.899 -0.799 RESID 11 (E): N 117.800 117.800 120.589 -2.789 RESID 11 (E): HA 4.390 4.390 4.304 0.086 RESID 11 (E): CA 58.100 58.100 58.641 -0.541 RESID 12 (C): N 120.300 120.300 117.968 2.332 RESID 12 (C): HA 5.120 5.120 5.015 0.105 RESID 12 (C): CA 52.000 52.000 56.078 -4.079 RESID 12 (C): CB 37.500 37.500 26.283 11.217 RESID 13 (T): N 109.800 109.800 114.562 -4.762 RESID 13 (T): HA 4.490 4.490 4.785 -0.295 RESID 13 (T): CA 59.000 59.000 60.185 -1.185 RESID 13 (T): CB 70.900 70.900 71.743 -0.842 RESID 14 (Q): N 120.800 120.800 123.035 -2.235 RESID 14 (Q): HA 3.830 3.830 4.284 -0.454 RESID 14 (Q): CA 59.100 59.100 60.003 -0.903 RESID 15 (F): N 118.300 118.300 118.937 -0.637 RESID 15 (F): HA 4.150 4.150 4.178 -0.028 RESID 15 (F): CA 61.300 61.300 61.515 -0.215 RESID 15 (F): CB 39.200 39.200 38.557 0.643 RESID 16 (R): N 121.000 121.000 119.313 1.687 RESID 16 (R): HA 3.590 3.590 3.844 -0.254 RESID 16 (R): CA 59.600 59.600 59.012 0.588 RESID 17 (C): N 115.200 115.200 116.033 -0.833 RESID 17 (C): HA 4.200 4.200 4.509 -0.309 RESID 17 (C): CA 56.500 56.500 60.705 -4.205 RESID 17 (C): CB 35.900 35.900 26.139 9.761 RESID 18 (R): N 114.500 114.500 118.896 -4.396 RESID 18 (R): HA 4.130 4.130 4.139 -0.009 RESID 18 (R): CA 58.000 58.000 58.793 -0.793 RESID 19 (T): N 106.000 106.000 110.223 -4.223 RESID 19 (T): HA 4.310 4.310 4.315 -0.005 RESID 19 (T): CA 61.800 61.800 62.702 -0.902 RESID 19 (T): CB 71.200 71.200 69.737 1.463 RESID 20 (S): N 117.000 117.000 117.503 -0.503 RESID 20 (S): HA 5.060 5.060 4.621 0.439 RESID 20 (S): CA 56.100 56.100 56.803 -0.704 RESID 20 (S): CB 63.200 63.200 63.731 -0.531 RESID 21 (M): N 125.400 125.400 128.575 -3.175 RESID 21 (M): HA 4.150 4.150 4.286 -0.136 RESID 21 (M): CA 58.700 58.700 58.842 -0.142 RESID 21 (M): CB 32.300 32.300 32.675 -0.375 RESID 22 (K): N 119.500 119.500 119.549 -0.049 RESID 22 (K): HA 4.110 4.110 3.957 0.153 RESID 22 (K): CA 59.200 59.200 59.369 -0.169 RESID 23 (Y): N 118.900 118.900 117.634 1.266 RESID 23 (Y): HA 4.040 4.040 4.088 -0.048 RESID 23 (Y): CA 60.200 60.200 61.933 -1.733 RESID 24 (R): N 117.400 117.400 117.956 -0.556 RESID 24 (R): HA 4.070 4.070 4.060 0.010 RESID 24 (R): CA 60.000 60.000 58.981 1.019 RESID 25 (L): N 110.600 110.600 116.548 -5.948 RESID 25 (L): HA 4.410 4.410 4.300 0.110 RESID 25 (L): CA 55.800 55.800 55.836 -0.036 RESID 25 (L): CB 42.700 42.700 40.858 1.842 RESID 26 (N): N 113.400 113.400 116.641 -3.241 RESID 26 (N): HA 5.100 5.100 4.416 0.684 RESID 26 (N): CA 55.100 55.100 55.608 -0.508 RESID 27 (L): N 117.000 117.000 119.112 -2.112 RESID 27 (L): HA 4.400 4.400 4.339 0.061 RESID 27 (L): CA 55.100 55.100 55.677 -0.577 RESID 27 (L): CB 43.500 43.500 43.179 0.321 RESID 28 (C): N 118.600 118.600 115.578 3.022 RESID 28 (C): HA 5.460 5.460 4.828 0.632 RESID 28 (C): CA 53.600 53.600 56.970 -3.370 RESID 29 (K): N 118.300 118.300 124.113 -5.813 RESID 29 (K): HA 3.820 3.820 4.281 -0.461 RESID 29 (K): CA 60.200 60.200 58.643 1.557 RESID 30 (K): N 116.900 116.900 120.032 -3.132 RESID 30 (K): HA 4.150 4.150 4.137 0.013 RESID 30 (K): CA 58.700 58.700 59.169 -0.469 RESID 31 (T): N 123.600 123.600 116.967 6.633 RESID 31 (T): HA 3.800 3.800 4.020 -0.220 RESID 31 (T): CA 68.400 68.400 66.281 2.119 RESID 31 (T): CB 67.800 67.800 68.828 -1.028 RESID 32 (C): N 113.600 113.600 117.303 -3.703 RESID 32 (C): HA 4.840 4.840 4.366 0.474 RESID 32 (C): CA 52.700 52.700 58.771 -6.071 RESID 32 (C): CB 35.500 35.500 26.581 8.919 RESID 33 (G): N 109.700 109.700 109.628 0.072 RESID 33 (G): CA 46.700 46.700 46.014 0.687 RESID 34 (T): N 113.800 113.800 111.898 1.902 RESID 34 (T): HA 4.320 4.320 4.353 -0.033 RESID 34 (T): CA 62.600 62.600 62.142 0.458 RESID 34 (T): CB 68.100 68.100 69.671 -1.571 N HA C CA CB H RESID 4 (K): 1.853 0.016 ----- -0.828 -0.603 ----- RESID 5 (D): 2.320 -0.002 ----- 0.605 ----- ----- RESID 6 (Y): -0.218 0.039 ----- -0.228 -0.725 ----- RESID 7 (L): 0.854 0.134 ----- 0.015 -0.850 ----- RESID 8 (P): ----- -0.020 ----- -0.487 ----- ----- RESID 9 (K): 4.298 0.062 ----- 3.320 ----- ----- RESID 10 (S): -1.911 -0.312 ----- -1.161 -0.799 ----- RESID 11 (E): -2.789 0.086 ----- -0.541 ----- ----- RESID 12 (C): 2.332 0.105 ----- -4.079 11.217 ----- RESID 13 (T): -4.762 -0.295 ----- -1.185 -0.842 ----- RESID 14 (Q): -2.235 -0.454 ----- -0.903 ----- ----- RESID 15 (F): -0.637 -0.028 ----- -0.215 0.643 ----- RESID 16 (R): 1.687 -0.254 ----- 0.588 ----- ----- RESID 17 (C): -0.833 -0.309 ----- -4.205 9.761 ----- RESID 18 (R): -4.396 -0.009 ----- -0.793 ----- ----- RESID 19 (T): -4.223 -0.005 ----- -0.902 1.463 ----- RESID 20 (S): -0.503 0.439 ----- -0.704 -0.531 ----- RESID 21 (M): -3.175 -0.136 ----- -0.142 -0.375 ----- RESID 22 (K): -0.049 0.153 ----- -0.169 ----- ----- RESID 23 (Y): 1.266 -0.048 ----- -1.733 ----- ----- RESID 24 (R): -0.556 0.010 ----- 1.019 ----- ----- RESID 25 (L): -5.948 0.110 ----- -0.036 1.842 ----- RESID 26 (N): -3.241 0.684 ----- -0.508 ----- ----- RESID 27 (L): -2.112 0.061 ----- -0.577 0.321 ----- RESID 28 (C): 3.022 0.632 ----- -3.370 ----- ----- RESID 29 (K): -5.813 -0.461 ----- 1.557 ----- ----- RESID 30 (K): -3.132 0.013 ----- -0.469 ----- ----- RESID 31 (T): 6.633 -0.220 ----- 2.119 -1.028 ----- RESID 32 (C): -3.703 0.474 ----- -6.071 8.919 ----- RESID 33 (G): 0.072 ----- ----- 0.687 ----- ----- RESID 34 (T): 1.902 -0.033 ----- 0.458 -1.571 ----- DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 30 Average Difference: 0.800 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 32 Average Difference: -0.025 +/- 0.274 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: 2.020 ppm Count: 32 Average Difference: 0.721 +/- 1.917 ppm DATA CS_STAT_INFO CB RMS: 4.427 ppm Count: 16 Average Difference: -1.678 +/- 4.232 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 5.165 -0.415 RESID 3 (C): CA 55.000 55.000 57.971 -2.970 RESID 4 (K): N 124.800 124.800 123.955 0.845 RESID 4 (K): HA 4.520 4.520 4.658 -0.138 RESID 4 (K): CA 54.800 54.800 54.644 0.156 RESID 4 (K): CB 35.300 35.300 36.396 -1.096 RESID 5 (D): N 120.600 120.600 118.424 2.176 RESID 5 (D): HA 4.960 4.960 4.922 0.038 RESID 5 (D): CA 54.200 54.200 53.400 0.800 RESID 6 (Y): N 120.400 120.400 122.215 -1.815 RESID 6 (Y): HA 4.670 4.670 4.510 0.160 RESID 6 (Y): CA 58.200 58.200 59.152 -0.952 RESID 6 (Y): CB 39.100 39.100 39.785 -0.685 RESID 7 (L): N 118.800 118.800 118.857 -0.057 RESID 7 (L): HA 4.850 4.850 4.682 0.168 RESID 7 (L): CA 51.800 51.800 51.311 0.489 RESID 7 (L): CB 43.500 43.500 45.019 -1.519 RESID 8 (P): HA 4.480 4.480 4.774 -0.294 RESID 8 (P): CA 62.300 62.300 61.773 0.527 RESID 9 (K): N 122.700 122.700 119.580 3.120 RESID 9 (K): HA 4.060 4.060 3.988 0.072 RESID 9 (K): CA 62.700 62.700 59.413 3.287 RESID 10 (S): N 111.000 111.000 111.707 -0.707 RESID 10 (S): HA 4.030 4.030 4.377 -0.347 RESID 10 (S): CA 59.300 59.300 59.780 -0.480 RESID 10 (S): CB 62.100 62.100 62.987 -0.887 RESID 11 (E): N 117.800 117.800 119.521 -1.721 RESID 11 (E): HA 4.390 4.390 4.519 -0.129 RESID 11 (E): CA 58.100 58.100 57.863 0.237 RESID 12 (C): N 120.300 120.300 120.556 -0.256 RESID 12 (C): HA 5.120 5.120 4.912 0.208 RESID 12 (C): CA 52.000 52.000 58.622 -6.622 RESID 12 (C): CB 37.500 37.500 26.920 10.580 RESID 13 (T): N 109.800 109.800 117.416 -7.616 RESID 13 (T): HA 4.490 4.490 4.853 -0.363 RESID 13 (T): CA 59.000 59.000 60.400 -1.400 RESID 13 (T): CB 70.900 70.900 71.808 -0.909 RESID 14 (Q): N 120.800 120.800 123.515 -2.715 RESID 14 (Q): HA 3.830 3.830 4.314 -0.484 RESID 14 (Q): CA 59.100 59.100 59.895 -0.795 RESID 15 (F): N 118.300 118.300 118.972 -0.672 RESID 15 (F): HA 4.150 4.150 4.181 -0.031 RESID 15 (F): CA 61.300 61.300 61.472 -0.172 RESID 15 (F): CB 39.200 39.200 38.578 0.622 RESID 16 (R): N 121.000 121.000 120.169 0.831 RESID 16 (R): HA 3.590 3.590 3.952 -0.362 RESID 16 (R): CA 59.600 59.600 58.721 0.879 RESID 17 (C): N 115.200 115.200 115.791 -0.591 RESID 17 (C): HA 4.200 4.200 4.373 -0.173 RESID 17 (C): CA 56.500 56.500 60.776 -4.276 RESID 17 (C): CB 35.900 35.900 26.107 9.793 RESID 18 (R): N 114.500 114.500 118.629 -4.129 RESID 18 (R): HA 4.130 4.130 4.158 -0.028 RESID 18 (R): CA 58.000 58.000 58.772 -0.772 RESID 19 (T): N 106.000 106.000 109.670 -3.670 RESID 19 (T): HA 4.310 4.310 4.327 -0.017 RESID 19 (T): CA 61.800 61.800 62.690 -0.889 RESID 19 (T): CB 71.200 71.200 69.648 1.552 RESID 20 (S): N 117.000 117.000 118.927 -1.927 RESID 20 (S): HA 5.060 5.060 4.674 0.386 RESID 20 (S): CA 56.100 56.100 58.259 -2.159 RESID 20 (S): CB 63.200 63.200 63.960 -0.760 RESID 21 (M): N 125.400 125.400 126.796 -1.396 RESID 21 (M): HA 4.150 4.150 4.231 -0.081 RESID 21 (M): CA 58.700 58.700 59.298 -0.598 RESID 21 (M): CB 32.300 32.300 32.825 -0.525 RESID 22 (K): N 119.500 119.500 119.178 0.322 RESID 22 (K): HA 4.110 4.110 3.974 0.136 RESID 22 (K): CA 59.200 59.200 59.164 0.036 RESID 23 (Y): N 118.900 118.900 117.426 1.474 RESID 23 (Y): HA 4.040 4.040 4.282 -0.242 RESID 23 (Y): CA 60.200 60.200 61.804 -1.604 RESID 24 (R): N 117.400 117.400 119.187 -1.787 RESID 24 (R): HA 4.070 4.070 4.084 -0.014 RESID 24 (R): CA 60.000 60.000 59.283 0.717 RESID 25 (L): N 110.600 110.600 115.851 -5.251 RESID 25 (L): HA 4.410 4.410 4.278 0.132 RESID 25 (L): CA 55.800 55.800 56.257 -0.457 RESID 25 (L): CB 42.700 42.700 41.883 0.817 RESID 26 (N): N 113.400 113.400 115.864 -2.464 RESID 26 (N): HA 5.100 5.100 4.453 0.647 RESID 26 (N): CA 55.100 55.100 55.611 -0.511 RESID 27 (L): N 117.000 117.000 118.569 -1.569 RESID 27 (L): HA 4.400 4.400 4.409 -0.009 RESID 27 (L): CA 55.100 55.100 55.927 -0.827 RESID 27 (L): CB 43.500 43.500 43.755 -0.256 RESID 28 (C): N 118.600 118.600 115.666 2.934 RESID 28 (C): HA 5.460 5.460 4.758 0.702 RESID 28 (C): CA 53.600 53.600 56.974 -3.373 RESID 29 (K): N 118.300 118.300 124.243 -5.943 RESID 29 (K): HA 3.820 3.820 4.348 -0.528 RESID 29 (K): CA 60.200 60.200 58.686 1.514 RESID 30 (K): N 116.900 116.900 120.438 -3.538 RESID 30 (K): HA 4.150 4.150 4.198 -0.048 RESID 30 (K): CA 58.700 58.700 58.861 -0.161 RESID 31 (T): N 123.600 123.600 116.371 7.229 RESID 31 (T): HA 3.800 3.800 4.053 -0.253 RESID 31 (T): CA 68.400 68.400 66.285 2.115 RESID 31 (T): CB 67.800 67.800 68.882 -1.082 RESID 32 (C): N 113.600 113.600 117.518 -3.918 RESID 32 (C): HA 4.840 4.840 4.340 0.500 RESID 32 (C): CA 52.700 52.700 59.036 -6.336 RESID 32 (C): CB 35.500 35.500 26.218 9.282 RESID 33 (G): N 109.700 109.700 108.480 1.220 RESID 33 (G): CA 46.700 46.700 46.094 0.606 RESID 34 (T): N 113.800 113.800 112.597 1.203 RESID 34 (T): HA 4.320 4.320 4.457 -0.137 RESID 34 (T): CA 62.600 62.600 61.928 0.671 RESID 34 (T): CB 68.100 68.100 70.168 -2.068 N HA C CA CB H RESID 4 (K): 0.845 -0.138 ----- 0.156 -1.096 ----- RESID 5 (D): 2.176 0.038 ----- 0.800 ----- ----- RESID 6 (Y): -1.815 0.160 ----- -0.952 -0.685 ----- RESID 7 (L): -0.057 0.168 ----- 0.489 -1.519 ----- RESID 8 (P): ----- -0.294 ----- 0.527 ----- ----- RESID 9 (K): 3.120 0.072 ----- 3.287 ----- ----- RESID 10 (S): -0.707 -0.347 ----- -0.480 -0.887 ----- RESID 11 (E): -1.721 -0.129 ----- 0.237 ----- ----- RESID 12 (C): -0.256 0.208 ----- -6.622 10.580 ----- RESID 13 (T): -7.616 -0.363 ----- -1.400 -0.909 ----- RESID 14 (Q): -2.715 -0.484 ----- -0.795 ----- ----- RESID 15 (F): -0.672 -0.031 ----- -0.172 0.622 ----- RESID 16 (R): 0.831 -0.362 ----- 0.879 ----- ----- RESID 17 (C): -0.591 -0.173 ----- -4.276 9.793 ----- RESID 18 (R): -4.129 -0.028 ----- -0.772 ----- ----- RESID 19 (T): -3.670 -0.017 ----- -0.889 1.552 ----- RESID 20 (S): -1.927 0.386 ----- -2.159 -0.760 ----- RESID 21 (M): -1.396 -0.081 ----- -0.598 -0.525 ----- RESID 22 (K): 0.322 0.136 ----- 0.036 ----- ----- RESID 23 (Y): 1.474 -0.242 ----- -1.604 ----- ----- RESID 24 (R): -1.787 -0.014 ----- 0.717 ----- ----- RESID 25 (L): -5.251 0.132 ----- -0.457 0.817 ----- RESID 26 (N): -2.464 0.647 ----- -0.511 ----- ----- RESID 27 (L): -1.569 -0.009 ----- -0.827 -0.256 ----- RESID 28 (C): 2.934 0.702 ----- -3.373 ----- ----- RESID 29 (K): -5.943 -0.528 ----- 1.514 ----- ----- RESID 30 (K): -3.538 -0.048 ----- -0.161 ----- ----- RESID 31 (T): 7.229 -0.253 ----- 2.115 -1.082 ----- RESID 32 (C): -3.918 0.500 ----- -6.336 9.282 ----- RESID 33 (G): 1.220 ----- ----- 0.606 ----- ----- RESID 34 (T): 1.203 -0.137 ----- 0.671 -2.068 ----- DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 30 Average Difference: 1.013 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 32 Average Difference: 0.017 +/- 0.309 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: 2.217 ppm Count: 32 Average Difference: 0.729 +/- 2.128 ppm DATA CS_STAT_INFO CB RMS: 4.398 ppm Count: 16 Average Difference: -1.429 +/- 4.295 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.513 0.237 RESID 3 (C): CA 55.000 55.000 58.973 -3.973 RESID 4 (K): N 124.800 124.800 124.793 0.007 RESID 4 (K): HA 4.520 4.520 4.650 -0.130 RESID 4 (K): CA 54.800 54.800 54.893 -0.093 RESID 4 (K): CB 35.300 35.300 36.432 -1.132 RESID 5 (D): N 120.600 120.600 118.302 2.298 RESID 5 (D): HA 4.960 4.960 4.951 0.009 RESID 5 (D): CA 54.200 54.200 53.456 0.744 RESID 6 (Y): N 120.400 120.400 121.348 -0.948 RESID 6 (Y): HA 4.670 4.670 4.686 -0.016 RESID 6 (Y): CA 58.200 58.200 57.962 0.239 RESID 6 (Y): CB 39.100 39.100 39.833 -0.733 RESID 7 (L): N 118.800 118.800 118.105 0.695 RESID 7 (L): HA 4.850 4.850 4.658 0.192 RESID 7 (L): CA 51.800 51.800 52.042 -0.242 RESID 7 (L): CB 43.500 43.500 44.280 -0.780 RESID 8 (P): HA 4.480 4.480 4.483 -0.003 RESID 8 (P): CA 62.300 62.300 62.846 -0.546 RESID 9 (K): N 122.700 122.700 118.593 4.107 RESID 9 (K): HA 4.060 4.060 3.989 0.071 RESID 9 (K): CA 62.700 62.700 59.327 3.373 RESID 10 (S): N 111.000 111.000 113.018 -2.018 RESID 10 (S): HA 4.030 4.030 4.343 -0.313 RESID 10 (S): CA 59.300 59.300 60.263 -0.963 RESID 10 (S): CB 62.100 62.100 62.888 -0.788 RESID 11 (E): N 117.800 117.800 120.658 -2.858 RESID 11 (E): HA 4.390 4.390 4.310 0.080 RESID 11 (E): CA 58.100 58.100 58.529 -0.429 RESID 12 (C): N 120.300 120.300 117.567 2.733 RESID 12 (C): HA 5.120 5.120 4.879 0.241 RESID 12 (C): CA 52.000 52.000 56.522 -4.522 RESID 12 (C): CB 37.500 37.500 25.671 11.829 RESID 13 (T): N 109.800 109.800 116.043 -6.243 RESID 13 (T): HA 4.490 4.490 4.618 -0.128 RESID 13 (T): CA 59.000 59.000 60.037 -1.037 RESID 13 (T): CB 70.900 70.900 71.643 -0.743 RESID 14 (Q): N 120.800 120.800 123.247 -2.447 RESID 14 (Q): HA 3.830 3.830 4.265 -0.435 RESID 14 (Q): CA 59.100 59.100 58.852 0.248 RESID 15 (F): N 118.300 118.300 119.716 -1.416 RESID 15 (F): HA 4.150 4.150 4.193 -0.043 RESID 15 (F): CA 61.300 61.300 61.581 -0.281 RESID 15 (F): CB 39.200 39.200 38.413 0.787 RESID 16 (R): N 121.000 121.000 119.025 1.975 RESID 16 (R): HA 3.590 3.590 3.839 -0.249 RESID 16 (R): CA 59.600 59.600 58.816 0.784 RESID 17 (C): N 115.200 115.200 116.859 -1.659 RESID 17 (C): HA 4.200 4.200 4.347 -0.147 RESID 17 (C): CA 56.500 56.500 61.715 -5.215 RESID 17 (C): CB 35.900 35.900 26.026 9.874 RESID 18 (R): N 114.500 114.500 117.935 -3.435 RESID 18 (R): HA 4.130 4.130 4.151 -0.021 RESID 18 (R): CA 58.000 58.000 59.158 -1.158 RESID 19 (T): N 106.000 106.000 110.050 -4.050 RESID 19 (T): HA 4.310 4.310 4.359 -0.049 RESID 19 (T): CA 61.800 61.800 63.031 -1.231 RESID 19 (T): CB 71.200 71.200 69.853 1.347 RESID 20 (S): N 117.000 117.000 119.106 -2.106 RESID 20 (S): HA 5.060 5.060 4.624 0.436 RESID 20 (S): CA 56.100 56.100 57.805 -1.705 RESID 20 (S): CB 63.200 63.200 63.858 -0.658 RESID 21 (M): N 125.400 125.400 127.666 -2.266 RESID 21 (M): HA 4.150 4.150 4.206 -0.056 RESID 21 (M): CA 58.700 58.700 59.497 -0.797 RESID 21 (M): CB 32.300 32.300 32.689 -0.389 RESID 22 (K): N 119.500 119.500 119.691 -0.191 RESID 22 (K): HA 4.110 4.110 3.952 0.158 RESID 22 (K): CA 59.200 59.200 59.514 -0.314 RESID 23 (Y): N 118.900 118.900 117.708 1.192 RESID 23 (Y): HA 4.040 4.040 4.170 -0.130 RESID 23 (Y): CA 60.200 60.200 62.032 -1.832 RESID 24 (R): N 117.400 117.400 118.229 -0.829 RESID 24 (R): HA 4.070 4.070 3.885 0.185 RESID 24 (R): CA 60.000 60.000 59.559 0.441 RESID 25 (L): N 110.600 110.600 116.306 -5.706 RESID 25 (L): HA 4.410 4.410 4.292 0.118 RESID 25 (L): CA 55.800 55.800 55.580 0.220 RESID 25 (L): CB 42.700 42.700 41.019 1.681 RESID 26 (N): N 113.400 113.400 116.157 -2.757 RESID 26 (N): HA 5.100 5.100 4.405 0.695 RESID 26 (N): CA 55.100 55.100 55.531 -0.431 RESID 27 (L): N 117.000 117.000 119.554 -2.554 RESID 27 (L): HA 4.400 4.400 4.425 -0.025 RESID 27 (L): CA 55.100 55.100 55.855 -0.755 RESID 27 (L): CB 43.500 43.500 43.285 0.215 RESID 28 (C): N 118.600 118.600 115.804 2.796 RESID 28 (C): HA 5.460 5.460 4.664 0.796 RESID 28 (C): CA 53.600 53.600 57.288 -3.688 RESID 29 (K): N 118.300 118.300 123.726 -5.426 RESID 29 (K): HA 3.820 3.820 4.435 -0.615 RESID 29 (K): CA 60.200 60.200 58.728 1.472 RESID 30 (K): N 116.900 116.900 121.108 -4.208 RESID 30 (K): HA 4.150 4.150 4.213 -0.063 RESID 30 (K): CA 58.700 58.700 58.958 -0.258 RESID 31 (T): N 123.600 123.600 116.725 6.875 RESID 31 (T): HA 3.800 3.800 4.045 -0.245 RESID 31 (T): CA 68.400 68.400 66.263 2.137 RESID 31 (T): CB 67.800 67.800 68.893 -1.093 RESID 32 (C): N 113.600 113.600 117.610 -4.010 RESID 32 (C): HA 4.840 4.840 4.336 0.504 RESID 32 (C): CA 52.700 52.700 58.988 -6.288 RESID 32 (C): CB 35.500 35.500 26.265 9.235 RESID 33 (G): N 109.700 109.700 108.475 1.225 RESID 33 (G): CA 46.700 46.700 46.057 0.643 RESID 34 (T): N 113.800 113.800 112.686 1.114 RESID 34 (T): HA 4.320 4.320 4.426 -0.106 RESID 34 (T): CA 62.600 62.600 61.804 0.796 RESID 34 (T): CB 68.100 68.100 70.121 -2.021 N HA C CA CB H RESID 4 (K): 0.007 -0.130 ----- -0.093 -1.132 ----- RESID 5 (D): 2.298 0.009 ----- 0.744 ----- ----- RESID 6 (Y): -0.948 -0.016 ----- 0.239 -0.733 ----- RESID 7 (L): 0.695 0.192 ----- -0.242 -0.780 ----- RESID 8 (P): ----- -0.003 ----- -0.546 ----- ----- RESID 9 (K): 4.107 0.071 ----- 3.373 ----- ----- RESID 10 (S): -2.018 -0.313 ----- -0.963 -0.788 ----- RESID 11 (E): -2.858 0.080 ----- -0.429 ----- ----- RESID 12 (C): 2.733 0.241 ----- -4.522 11.829 ----- RESID 13 (T): -6.243 -0.128 ----- -1.037 -0.743 ----- RESID 14 (Q): -2.447 -0.435 ----- 0.248 ----- ----- RESID 15 (F): -1.416 -0.043 ----- -0.281 0.787 ----- RESID 16 (R): 1.975 -0.249 ----- 0.784 ----- ----- RESID 17 (C): -1.659 -0.147 ----- -5.215 9.874 ----- RESID 18 (R): -3.435 -0.021 ----- -1.158 ----- ----- RESID 19 (T): -4.050 -0.049 ----- -1.231 1.347 ----- RESID 20 (S): -2.106 0.436 ----- -1.705 -0.658 ----- RESID 21 (M): -2.266 -0.056 ----- -0.797 -0.389 ----- RESID 22 (K): -0.191 0.158 ----- -0.314 ----- ----- RESID 23 (Y): 1.192 -0.130 ----- -1.832 ----- ----- RESID 24 (R): -0.829 0.185 ----- 0.441 ----- ----- RESID 25 (L): -5.706 0.118 ----- 0.220 1.681 ----- RESID 26 (N): -2.757 0.695 ----- -0.431 ----- ----- RESID 27 (L): -2.554 -0.025 ----- -0.755 0.215 ----- RESID 28 (C): 2.796 0.796 ----- -3.688 ----- ----- RESID 29 (K): -5.426 -0.615 ----- 1.472 ----- ----- RESID 30 (K): -4.208 -0.063 ----- -0.258 ----- ----- RESID 31 (T): 6.875 -0.245 ----- 2.137 -1.093 ----- RESID 32 (C): -4.010 0.504 ----- -6.288 9.235 ----- RESID 33 (G): 1.225 ----- ----- 0.643 ----- ----- RESID 34 (T): 1.114 -0.106 ----- 0.796 -2.021 ----- DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 30 Average Difference: 1.004 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 32 Average Difference: -0.042 +/- 0.299 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: 2.169 ppm Count: 32 Average Difference: 0.771 +/- 2.060 ppm DATA CS_STAT_INFO CB RMS: 4.593 ppm Count: 16 Average Difference: -1.664 +/- 4.421 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.889 -0.139 RESID 3 (C): CA 55.000 55.000 57.546 -2.546 RESID 4 (K): N 124.800 124.800 121.261 3.539 RESID 4 (K): HA 4.520 4.520 4.461 0.059 RESID 4 (K): CA 54.800 54.800 55.501 -0.701 RESID 4 (K): CB 35.300 35.300 35.104 0.196 RESID 5 (D): N 120.600 120.600 118.609 1.991 RESID 5 (D): HA 4.960 4.960 4.916 0.044 RESID 5 (D): CA 54.200 54.200 53.163 1.037 RESID 6 (Y): N 120.400 120.400 121.562 -1.162 RESID 6 (Y): HA 4.670 4.670 4.562 0.108 RESID 6 (Y): CA 58.200 58.200 58.777 -0.577 RESID 6 (Y): CB 39.100 39.100 39.561 -0.461 RESID 7 (L): N 118.800 118.800 118.717 0.083 RESID 7 (L): HA 4.850 4.850 4.835 0.015 RESID 7 (L): CA 51.800 51.800 51.578 0.222 RESID 7 (L): CB 43.500 43.500 44.706 -1.206 RESID 8 (P): HA 4.480 4.480 4.766 -0.286 RESID 8 (P): CA 62.300 62.300 61.724 0.576 RESID 9 (K): N 122.700 122.700 119.351 3.349 RESID 9 (K): HA 4.060 4.060 4.031 0.029 RESID 9 (K): CA 62.700 62.700 59.317 3.383 RESID 10 (S): N 111.000 111.000 111.888 -0.888 RESID 10 (S): HA 4.030 4.030 4.397 -0.367 RESID 10 (S): CA 59.300 59.300 60.442 -1.142 RESID 10 (S): CB 62.100 62.100 62.910 -0.810 RESID 11 (E): N 117.800 117.800 120.747 -2.947 RESID 11 (E): HA 4.390 4.390 4.516 -0.126 RESID 11 (E): CA 58.100 58.100 57.561 0.539 RESID 12 (C): N 120.300 120.300 121.338 -1.038 RESID 12 (C): HA 5.120 5.120 4.849 0.271 RESID 12 (C): CA 52.000 52.000 58.568 -6.568 RESID 12 (C): CB 37.500 37.500 26.524 10.976 RESID 13 (T): N 109.800 109.800 118.880 -9.080 RESID 13 (T): HA 4.490 4.490 4.728 -0.238 RESID 13 (T): CA 59.000 59.000 60.411 -1.411 RESID 13 (T): CB 70.900 70.900 71.409 -0.509 RESID 14 (Q): N 120.800 120.800 124.142 -3.342 RESID 14 (Q): HA 3.830 3.830 4.263 -0.433 RESID 14 (Q): CA 59.100 59.100 58.830 0.270 RESID 15 (F): N 118.300 118.300 119.812 -1.512 RESID 15 (F): HA 4.150 4.150 4.201 -0.051 RESID 15 (F): CA 61.300 61.300 61.482 -0.182 RESID 15 (F): CB 39.200 39.200 38.430 0.770 RESID 16 (R): N 121.000 121.000 119.297 1.703 RESID 16 (R): HA 3.590 3.590 3.839 -0.249 RESID 16 (R): CA 59.600 59.600 58.848 0.752 RESID 17 (C): N 115.200 115.200 116.826 -1.626 RESID 17 (C): HA 4.200 4.200 4.386 -0.186 RESID 17 (C): CA 56.500 56.500 61.167 -4.667 RESID 17 (C): CB 35.900 35.900 25.939 9.961 RESID 18 (R): N 114.500 114.500 118.970 -4.470 RESID 18 (R): HA 4.130 4.130 4.106 0.024 RESID 18 (R): CA 58.000 58.000 58.877 -0.877 RESID 19 (T): N 106.000 106.000 109.715 -3.715 RESID 19 (T): HA 4.310 4.310 4.320 -0.010 RESID 19 (T): CA 61.800 61.800 62.676 -0.876 RESID 19 (T): CB 71.200 71.200 69.630 1.569 RESID 20 (S): N 117.000 117.000 118.326 -1.326 RESID 20 (S): HA 5.060 5.060 4.648 0.412 RESID 20 (S): CA 56.100 56.100 58.279 -2.179 RESID 20 (S): CB 63.200 63.200 63.674 -0.474 RESID 21 (M): N 125.400 125.400 127.813 -2.413 RESID 21 (M): HA 4.150 4.150 4.222 -0.072 RESID 21 (M): CA 58.700 58.700 59.708 -1.008 RESID 21 (M): CB 32.300 32.300 32.839 -0.539 RESID 22 (K): N 119.500 119.500 118.856 0.644 RESID 22 (K): HA 4.110 4.110 4.054 0.056 RESID 22 (K): CA 59.200 59.200 59.127 0.073 RESID 23 (Y): N 118.900 118.900 116.900 2.000 RESID 23 (Y): HA 4.040 4.040 4.341 -0.301 RESID 23 (Y): CA 60.200 60.200 62.139 -1.939 RESID 24 (R): N 117.400 117.400 119.074 -1.674 RESID 24 (R): HA 4.070 4.070 4.153 -0.083 RESID 24 (R): CA 60.000 60.000 59.464 0.536 RESID 25 (L): N 110.600 110.600 116.588 -5.988 RESID 25 (L): HA 4.410 4.410 4.376 0.034 RESID 25 (L): CA 55.800 55.800 55.538 0.262 RESID 25 (L): CB 42.700 42.700 40.743 1.957 RESID 26 (N): N 113.400 113.400 117.217 -3.817 RESID 26 (N): HA 5.100 5.100 4.530 0.570 RESID 26 (N): CA 55.100 55.100 55.895 -0.795 RESID 27 (L): N 117.000 117.000 119.099 -2.099 RESID 27 (L): HA 4.400 4.400 4.544 -0.144 RESID 27 (L): CA 55.100 55.100 56.215 -1.115 RESID 27 (L): CB 43.500 43.500 43.478 0.022 RESID 28 (C): N 118.600 118.600 114.286 4.314 RESID 28 (C): HA 5.460 5.460 4.835 0.625 RESID 28 (C): CA 53.600 53.600 56.349 -2.749 RESID 29 (K): N 118.300 118.300 123.048 -4.748 RESID 29 (K): HA 3.820 3.820 4.402 -0.582 RESID 29 (K): CA 60.200 60.200 58.510 1.690 RESID 30 (K): N 116.900 116.900 120.776 -3.876 RESID 30 (K): HA 4.150 4.150 4.155 -0.005 RESID 30 (K): CA 58.700 58.700 59.047 -0.347 RESID 31 (T): N 123.600 123.600 116.317 7.283 RESID 31 (T): HA 3.800 3.800 4.048 -0.248 RESID 31 (T): CA 68.400 68.400 66.126 2.274 RESID 31 (T): CB 67.800 67.800 68.903 -1.103 RESID 32 (C): N 113.600 113.600 117.641 -4.041 RESID 32 (C): HA 4.840 4.840 4.356 0.484 RESID 32 (C): CA 52.700 52.700 58.859 -6.160 RESID 32 (C): CB 35.500 35.500 26.308 9.192 RESID 33 (G): N 109.700 109.700 109.310 0.390 RESID 33 (G): CA 46.700 46.700 45.978 0.722 RESID 34 (T): N 113.800 113.800 111.728 2.072 RESID 34 (T): HA 4.320 4.320 4.361 -0.041 RESID 34 (T): CA 62.600 62.600 62.486 0.114 RESID 34 (T): CB 68.100 68.100 70.003 -1.903 N HA C CA CB H RESID 4 (K): 3.539 0.059 ----- -0.701 0.196 ----- RESID 5 (D): 1.991 0.044 ----- 1.037 ----- ----- RESID 6 (Y): -1.162 0.108 ----- -0.577 -0.461 ----- RESID 7 (L): 0.083 0.015 ----- 0.222 -1.206 ----- RESID 8 (P): ----- -0.286 ----- 0.576 ----- ----- RESID 9 (K): 3.349 0.029 ----- 3.383 ----- ----- RESID 10 (S): -0.888 -0.367 ----- -1.142 -0.810 ----- RESID 11 (E): -2.947 -0.126 ----- 0.539 ----- ----- RESID 12 (C): -1.038 0.271 ----- -6.568 10.976 ----- RESID 13 (T): -9.080 -0.238 ----- -1.411 -0.509 ----- RESID 14 (Q): -3.342 -0.433 ----- 0.270 ----- ----- RESID 15 (F): -1.512 -0.051 ----- -0.182 0.770 ----- RESID 16 (R): 1.703 -0.249 ----- 0.752 ----- ----- RESID 17 (C): -1.626 -0.186 ----- -4.667 9.961 ----- RESID 18 (R): -4.470 0.024 ----- -0.877 ----- ----- RESID 19 (T): -3.715 -0.010 ----- -0.876 1.569 ----- RESID 20 (S): -1.326 0.412 ----- -2.179 -0.474 ----- RESID 21 (M): -2.413 -0.072 ----- -1.008 -0.539 ----- RESID 22 (K): 0.644 0.056 ----- 0.073 ----- ----- RESID 23 (Y): 2.000 -0.301 ----- -1.939 ----- ----- RESID 24 (R): -1.674 -0.083 ----- 0.536 ----- ----- RESID 25 (L): -5.988 0.034 ----- 0.262 1.957 ----- RESID 26 (N): -3.817 0.570 ----- -0.795 ----- ----- RESID 27 (L): -2.099 -0.144 ----- -1.115 0.022 ----- RESID 28 (C): 4.314 0.625 ----- -2.749 ----- ----- RESID 29 (K): -4.748 -0.582 ----- 1.690 ----- ----- RESID 30 (K): -3.876 -0.005 ----- -0.347 ----- ----- RESID 31 (T): 7.283 -0.248 ----- 2.274 -1.103 ----- RESID 32 (C): -4.041 0.484 ----- -6.160 9.192 ----- RESID 33 (G): 0.390 ----- ----- 0.722 ----- ----- RESID 34 (T): 2.072 -0.041 ----- 0.114 -1.903 ----- DATA CS_STAT_INFO N RMS: 3.533 ppm Count: 30 Average Difference: 1.080 +/- 3.421 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 32 Average Difference: 0.014 +/- 0.283 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: 2.214 ppm Count: 32 Average Difference: 0.731 +/- 2.123 ppm DATA CS_STAT_INFO CB RMS: 4.465 ppm Count: 16 Average Difference: -1.727 +/- 4.253 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 5.051 -0.301 RESID 3 (C): CA 55.000 55.000 57.749 -2.749 RESID 4 (K): N 124.800 124.800 121.016 3.784 RESID 4 (K): HA 4.520 4.520 4.561 -0.041 RESID 4 (K): CA 54.800 54.800 55.065 -0.265 RESID 4 (K): CB 35.300 35.300 35.039 0.261 RESID 5 (D): N 120.600 120.600 118.891 1.709 RESID 5 (D): HA 4.960 4.960 4.927 0.033 RESID 5 (D): CA 54.200 54.200 53.432 0.768 RESID 6 (Y): N 120.400 120.400 121.060 -0.660 RESID 6 (Y): HA 4.670 4.670 4.642 0.028 RESID 6 (Y): CA 58.200 58.200 58.468 -0.268 RESID 6 (Y): CB 39.100 39.100 39.856 -0.756 RESID 7 (L): N 118.800 118.800 118.674 0.126 RESID 7 (L): HA 4.850 4.850 4.696 0.154 RESID 7 (L): CA 51.800 51.800 51.705 0.095 RESID 7 (L): CB 43.500 43.500 44.875 -1.375 RESID 8 (P): HA 4.480 4.480 4.768 -0.288 RESID 8 (P): CA 62.300 62.300 61.774 0.526 RESID 9 (K): N 122.700 122.700 119.211 3.489 RESID 9 (K): HA 4.060 4.060 4.015 0.045 RESID 9 (K): CA 62.700 62.700 59.522 3.178 RESID 10 (S): N 111.000 111.000 112.856 -1.856 RESID 10 (S): HA 4.030 4.030 4.437 -0.407 RESID 10 (S): CA 59.300 59.300 60.374 -1.075 RESID 10 (S): CB 62.100 62.100 62.618 -0.518 RESID 11 (E): N 117.800 117.800 119.792 -1.992 RESID 11 (E): HA 4.390 4.390 4.587 -0.197 RESID 11 (E): CA 58.100 58.100 57.734 0.366 RESID 12 (C): N 120.300 120.300 120.184 0.116 RESID 12 (C): HA 5.120 5.120 5.089 0.031 RESID 12 (C): CA 52.000 52.000 56.016 -4.016 RESID 12 (C): CB 37.500 37.500 26.156 11.344 RESID 13 (T): N 109.800 109.800 115.300 -5.500 RESID 13 (T): HA 4.490 4.490 4.695 -0.205 RESID 13 (T): CA 59.000 59.000 60.293 -1.293 RESID 13 (T): CB 70.900 70.900 71.416 -0.516 RESID 14 (Q): N 120.800 120.800 123.342 -2.542 RESID 14 (Q): HA 3.830 3.830 4.299 -0.469 RESID 14 (Q): CA 59.100 59.100 60.023 -0.923 RESID 15 (F): N 118.300 118.300 118.970 -0.670 RESID 15 (F): HA 4.150 4.150 4.197 -0.047 RESID 15 (F): CA 61.300 61.300 61.498 -0.198 RESID 15 (F): CB 39.200 39.200 38.578 0.622 RESID 16 (R): N 121.000 121.000 119.354 1.646 RESID 16 (R): HA 3.590 3.590 3.833 -0.243 RESID 16 (R): CA 59.600 59.600 59.127 0.472 RESID 17 (C): N 115.200 115.200 116.840 -1.640 RESID 17 (C): HA 4.200 4.200 4.509 -0.309 RESID 17 (C): CA 56.500 56.500 60.762 -4.262 RESID 17 (C): CB 35.900 35.900 25.838 10.062 RESID 18 (R): N 114.500 114.500 118.951 -4.451 RESID 18 (R): HA 4.130 4.130 4.124 0.006 RESID 18 (R): CA 58.000 58.000 58.870 -0.870 RESID 19 (T): N 106.000 106.000 110.261 -4.261 RESID 19 (T): HA 4.310 4.310 4.330 -0.020 RESID 19 (T): CA 61.800 61.800 62.545 -0.745 RESID 19 (T): CB 71.200 71.200 69.943 1.257 RESID 20 (S): N 117.000 117.000 117.035 -0.035 RESID 20 (S): HA 5.060 5.060 4.657 0.403 RESID 20 (S): CA 56.100 56.100 56.674 -0.574 RESID 20 (S): CB 63.200 63.200 63.925 -0.725 RESID 21 (M): N 125.400 125.400 128.370 -2.970 RESID 21 (M): HA 4.150 4.150 4.269 -0.119 RESID 21 (M): CA 58.700 58.700 59.335 -0.635 RESID 21 (M): CB 32.300 32.300 32.752 -0.452 RESID 22 (K): N 119.500 119.500 119.624 -0.124 RESID 22 (K): HA 4.110 4.110 3.912 0.198 RESID 22 (K): CA 59.200 59.200 59.953 -0.752 RESID 23 (Y): N 118.900 118.900 117.397 1.503 RESID 23 (Y): HA 4.040 4.040 4.146 -0.106 RESID 23 (Y): CA 60.200 60.200 61.844 -1.644 RESID 24 (R): N 117.400 117.400 118.051 -0.651 RESID 24 (R): HA 4.070 4.070 4.056 0.014 RESID 24 (R): CA 60.000 60.000 58.967 1.033 RESID 25 (L): N 110.600 110.600 116.674 -6.074 RESID 25 (L): HA 4.410 4.410 4.348 0.062 RESID 25 (L): CA 55.800 55.800 55.645 0.155 RESID 25 (L): CB 42.700 42.700 40.717 1.983 RESID 26 (N): N 113.400 113.400 116.911 -3.511 RESID 26 (N): HA 5.100 5.100 4.442 0.657 RESID 26 (N): CA 55.100 55.100 55.645 -0.545 RESID 27 (L): N 117.000 117.000 119.326 -2.326 RESID 27 (L): HA 4.400 4.400 4.358 0.042 RESID 27 (L): CA 55.100 55.100 55.843 -0.743 RESID 27 (L): CB 43.500 43.500 42.958 0.542 RESID 28 (C): N 118.600 118.600 115.161 3.439 RESID 28 (C): HA 5.460 5.460 4.837 0.623 RESID 28 (C): CA 53.600 53.600 56.810 -3.210 RESID 29 (K): N 118.300 118.300 124.222 -5.922 RESID 29 (K): HA 3.820 3.820 4.280 -0.460 RESID 29 (K): CA 60.200 60.200 58.572 1.628 RESID 30 (K): N 116.900 116.900 119.796 -2.896 RESID 30 (K): HA 4.150 4.150 4.132 0.018 RESID 30 (K): CA 58.700 58.700 59.105 -0.405 RESID 31 (T): N 123.600 123.600 116.416 7.184 RESID 31 (T): HA 3.800 3.800 4.053 -0.253 RESID 31 (T): CA 68.400 68.400 66.275 2.125 RESID 31 (T): CB 67.800 67.800 68.681 -0.881 RESID 32 (C): N 113.600 113.600 117.451 -3.851 RESID 32 (C): HA 4.840 4.840 4.359 0.481 RESID 32 (C): CA 52.700 52.700 58.895 -6.195 RESID 32 (C): CB 35.500 35.500 26.670 8.830 RESID 33 (G): N 109.700 109.700 109.467 0.233 RESID 33 (G): CA 46.700 46.700 46.001 0.699 RESID 34 (T): N 113.800 113.800 112.446 1.354 RESID 34 (T): HA 4.320 4.320 4.331 -0.011 RESID 34 (T): CA 62.600 62.600 63.031 -0.431 RESID 34 (T): CB 68.100 68.100 69.690 -1.590 N HA C CA CB H RESID 4 (K): 3.784 -0.041 ----- -0.265 0.261 ----- RESID 5 (D): 1.709 0.033 ----- 0.768 ----- ----- RESID 6 (Y): -0.660 0.028 ----- -0.268 -0.756 ----- RESID 7 (L): 0.126 0.154 ----- 0.095 -1.375 ----- RESID 8 (P): ----- -0.288 ----- 0.526 ----- ----- RESID 9 (K): 3.489 0.045 ----- 3.178 ----- ----- RESID 10 (S): -1.856 -0.407 ----- -1.075 -0.518 ----- RESID 11 (E): -1.992 -0.197 ----- 0.366 ----- ----- RESID 12 (C): 0.116 0.031 ----- -4.016 11.344 ----- RESID 13 (T): -5.500 -0.205 ----- -1.293 -0.516 ----- RESID 14 (Q): -2.542 -0.469 ----- -0.923 ----- ----- RESID 15 (F): -0.670 -0.047 ----- -0.198 0.622 ----- RESID 16 (R): 1.646 -0.243 ----- 0.472 ----- ----- RESID 17 (C): -1.640 -0.309 ----- -4.262 10.062 ----- RESID 18 (R): -4.451 0.006 ----- -0.870 ----- ----- RESID 19 (T): -4.261 -0.020 ----- -0.745 1.257 ----- RESID 20 (S): -0.035 0.403 ----- -0.574 -0.725 ----- RESID 21 (M): -2.970 -0.119 ----- -0.635 -0.452 ----- RESID 22 (K): -0.124 0.198 ----- -0.752 ----- ----- RESID 23 (Y): 1.503 -0.106 ----- -1.644 ----- ----- RESID 24 (R): -0.651 0.014 ----- 1.033 ----- ----- RESID 25 (L): -6.074 0.062 ----- 0.155 1.983 ----- RESID 26 (N): -3.511 0.657 ----- -0.545 ----- ----- RESID 27 (L): -2.326 0.042 ----- -0.743 0.542 ----- RESID 28 (C): 3.439 0.623 ----- -3.210 ----- ----- RESID 29 (K): -5.922 -0.460 ----- 1.628 ----- ----- RESID 30 (K): -2.896 0.018 ----- -0.405 ----- ----- RESID 31 (T): 7.184 -0.253 ----- 2.125 -0.881 ----- RESID 32 (C): -3.851 0.481 ----- -6.195 8.830 ----- RESID 33 (G): 0.233 ----- ----- 0.699 ----- ----- RESID 34 (T): 1.354 -0.011 ----- -0.431 -1.590 ----- DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 30 Average Difference: 0.912 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 32 Average Difference: 0.009 +/- 0.286 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: 1.944 ppm Count: 32 Average Difference: 0.648 +/- 1.862 ppm DATA CS_STAT_INFO CB RMS: 4.480 ppm Count: 16 Average Difference: -1.755 +/- 4.257 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.307 0.443 RESID 3 (C): CA 55.000 55.000 58.490 -3.490 RESID 4 (K): N 124.800 124.800 120.952 3.848 RESID 4 (K): HA 4.520 4.520 4.569 -0.049 RESID 4 (K): CA 54.800 54.800 55.617 -0.817 RESID 4 (K): CB 35.300 35.300 36.306 -1.006 RESID 5 (D): N 120.600 120.600 118.334 2.266 RESID 5 (D): HA 4.960 4.960 4.967 -0.007 RESID 5 (D): CA 54.200 54.200 53.382 0.818 RESID 6 (Y): N 120.400 120.400 120.669 -0.269 RESID 6 (Y): HA 4.670 4.670 4.653 0.017 RESID 6 (Y): CA 58.200 58.200 58.443 -0.243 RESID 6 (Y): CB 39.100 39.100 39.873 -0.773 RESID 7 (L): N 118.800 118.800 118.154 0.646 RESID 7 (L): HA 4.850 4.850 4.804 0.046 RESID 7 (L): CA 51.800 51.800 51.727 0.073 RESID 7 (L): CB 43.500 43.500 44.771 -1.271 RESID 8 (P): HA 4.480 4.480 4.820 -0.340 RESID 8 (P): CA 62.300 62.300 61.900 0.400 RESID 9 (K): N 122.700 122.700 118.984 3.716 RESID 9 (K): HA 4.060 4.060 3.972 0.088 RESID 9 (K): CA 62.700 62.700 59.874 2.826 RESID 10 (S): N 111.000 111.000 111.180 -0.180 RESID 10 (S): HA 4.030 4.030 4.381 -0.351 RESID 10 (S): CA 59.300 59.300 60.285 -0.985 RESID 10 (S): CB 62.100 62.100 62.706 -0.606 RESID 11 (E): N 117.800 117.800 120.269 -2.469 RESID 11 (E): HA 4.390 4.390 4.620 -0.230 RESID 11 (E): CA 58.100 58.100 58.028 0.072 RESID 12 (C): N 120.300 120.300 119.338 0.962 RESID 12 (C): HA 5.120 5.120 4.977 0.143 RESID 12 (C): CA 52.000 52.000 56.322 -4.322 RESID 12 (C): CB 37.500 37.500 25.806 11.694 RESID 13 (T): N 109.800 109.800 115.734 -5.934 RESID 13 (T): HA 4.490 4.490 4.645 -0.155 RESID 13 (T): CA 59.000 59.000 60.145 -1.145 RESID 13 (T): CB 70.900 70.900 71.621 -0.721 RESID 14 (Q): N 120.800 120.800 123.105 -2.305 RESID 14 (Q): HA 3.830 3.830 4.287 -0.457 RESID 14 (Q): CA 59.100 59.100 58.805 0.295 RESID 15 (F): N 118.300 118.300 119.649 -1.349 RESID 15 (F): HA 4.150 4.150 4.205 -0.055 RESID 15 (F): CA 61.300 61.300 61.554 -0.254 RESID 15 (F): CB 39.200 39.200 38.425 0.776 RESID 16 (R): N 121.000 121.000 119.320 1.680 RESID 16 (R): HA 3.590 3.590 3.818 -0.228 RESID 16 (R): CA 59.600 59.600 58.667 0.933 RESID 17 (C): N 115.200 115.200 116.131 -0.931 RESID 17 (C): HA 4.200 4.200 4.546 -0.346 RESID 17 (C): CA 56.500 56.500 61.160 -4.660 RESID 17 (C): CB 35.900 35.900 26.276 9.624 RESID 18 (R): N 114.500 114.500 118.742 -4.242 RESID 18 (R): HA 4.130 4.130 4.155 -0.025 RESID 18 (R): CA 58.000 58.000 58.704 -0.704 RESID 19 (T): N 106.000 106.000 110.019 -4.019 RESID 19 (T): HA 4.310 4.310 4.356 -0.046 RESID 19 (T): CA 61.800 61.800 61.936 -0.136 RESID 19 (T): CB 71.200 71.200 69.633 1.567 RESID 20 (S): N 117.000 117.000 117.413 -0.413 RESID 20 (S): HA 5.060 5.060 4.763 0.297 RESID 20 (S): CA 56.100 56.100 57.415 -1.315 RESID 20 (S): CB 63.200 63.200 64.905 -1.705 RESID 21 (M): N 125.400 125.400 126.940 -1.540 RESID 21 (M): HA 4.150 4.150 4.227 -0.077 RESID 21 (M): CA 58.700 58.700 59.645 -0.945 RESID 21 (M): CB 32.300 32.300 32.844 -0.544 RESID 22 (K): N 119.500 119.500 120.121 -0.621 RESID 22 (K): HA 4.110 4.110 3.911 0.199 RESID 22 (K): CA 59.200 59.200 59.816 -0.616 RESID 23 (Y): N 118.900 118.900 116.896 2.004 RESID 23 (Y): HA 4.040 4.040 4.165 -0.125 RESID 23 (Y): CA 60.200 60.200 61.883 -1.683 RESID 24 (R): N 117.400 117.400 117.374 0.026 RESID 24 (R): HA 4.070 4.070 4.209 -0.139 RESID 24 (R): CA 60.000 60.000 58.825 1.175 RESID 25 (L): N 110.600 110.600 116.442 -5.842 RESID 25 (L): HA 4.410 4.410 4.343 0.067 RESID 25 (L): CA 55.800 55.800 55.821 -0.021 RESID 25 (L): CB 42.700 42.700 40.831 1.869 RESID 26 (N): N 113.400 113.400 116.976 -3.576 RESID 26 (N): HA 5.100 5.100 4.436 0.664 RESID 26 (N): CA 55.100 55.100 55.786 -0.687 RESID 27 (L): N 117.000 117.000 119.077 -2.077 RESID 27 (L): HA 4.400 4.400 4.440 -0.040 RESID 27 (L): CA 55.100 55.100 55.759 -0.659 RESID 27 (L): CB 43.500 43.500 43.250 0.250 RESID 28 (C): N 118.600 118.600 116.536 2.064 RESID 28 (C): HA 5.460 5.460 4.798 0.662 RESID 28 (C): CA 53.600 53.600 57.267 -3.667 RESID 29 (K): N 118.300 118.300 124.802 -6.502 RESID 29 (K): HA 3.820 3.820 4.182 -0.362 RESID 29 (K): CA 60.200 60.200 58.954 1.246 RESID 30 (K): N 116.900 116.900 120.392 -3.492 RESID 30 (K): HA 4.150 4.150 4.096 0.054 RESID 30 (K): CA 58.700 58.700 59.079 -0.379 RESID 31 (T): N 123.600 123.600 116.744 6.856 RESID 31 (T): HA 3.800 3.800 4.059 -0.259 RESID 31 (T): CA 68.400 68.400 66.176 2.224 RESID 31 (T): CB 67.800 67.800 68.554 -0.754 RESID 32 (C): N 113.600 113.600 117.381 -3.781 RESID 32 (C): HA 4.840 4.840 4.341 0.499 RESID 32 (C): CA 52.700 52.700 58.971 -6.271 RESID 32 (C): CB 35.500 35.500 26.551 8.949 RESID 33 (G): N 109.700 109.700 108.869 0.831 RESID 33 (G): CA 46.700 46.700 46.002 0.698 RESID 34 (T): N 113.800 113.800 112.212 1.588 RESID 34 (T): HA 4.320 4.320 4.475 -0.155 RESID 34 (T): CA 62.600 62.600 61.756 0.844 RESID 34 (T): CB 68.100 68.100 70.140 -2.040 N HA C CA CB H RESID 4 (K): 3.848 -0.049 ----- -0.817 -1.006 ----- RESID 5 (D): 2.266 -0.007 ----- 0.818 ----- ----- RESID 6 (Y): -0.269 0.017 ----- -0.243 -0.773 ----- RESID 7 (L): 0.646 0.046 ----- 0.073 -1.271 ----- RESID 8 (P): ----- -0.340 ----- 0.400 ----- ----- RESID 9 (K): 3.716 0.088 ----- 2.826 ----- ----- RESID 10 (S): -0.180 -0.351 ----- -0.985 -0.606 ----- RESID 11 (E): -2.469 -0.230 ----- 0.072 ----- ----- RESID 12 (C): 0.962 0.143 ----- -4.322 11.694 ----- RESID 13 (T): -5.934 -0.155 ----- -1.145 -0.721 ----- RESID 14 (Q): -2.305 -0.457 ----- 0.295 ----- ----- RESID 15 (F): -1.349 -0.055 ----- -0.254 0.776 ----- RESID 16 (R): 1.680 -0.228 ----- 0.933 ----- ----- RESID 17 (C): -0.931 -0.346 ----- -4.660 9.624 ----- RESID 18 (R): -4.242 -0.025 ----- -0.704 ----- ----- RESID 19 (T): -4.019 -0.046 ----- -0.136 1.567 ----- RESID 20 (S): -0.413 0.297 ----- -1.315 -1.705 ----- RESID 21 (M): -1.540 -0.077 ----- -0.945 -0.544 ----- RESID 22 (K): -0.621 0.199 ----- -0.616 ----- ----- RESID 23 (Y): 2.004 -0.125 ----- -1.683 ----- ----- RESID 24 (R): 0.026 -0.139 ----- 1.175 ----- ----- RESID 25 (L): -5.842 0.067 ----- -0.021 1.869 ----- RESID 26 (N): -3.576 0.664 ----- -0.687 ----- ----- RESID 27 (L): -2.077 -0.040 ----- -0.659 0.250 ----- RESID 28 (C): 2.064 0.662 ----- -3.667 ----- ----- RESID 29 (K): -6.502 -0.362 ----- 1.246 ----- ----- RESID 30 (K): -3.492 0.054 ----- -0.379 ----- ----- RESID 31 (T): 6.856 -0.259 ----- 2.224 -0.754 ----- RESID 32 (C): -3.781 0.499 ----- -6.271 8.949 ----- RESID 33 (G): 0.831 ----- ----- 0.698 ----- ----- RESID 34 (T): 1.588 -0.155 ----- 0.844 -2.040 ----- DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 30 Average Difference: 0.768 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 32 Average Difference: -0.005 +/- 0.292 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: 2.052 ppm Count: 32 Average Difference: 0.669 +/- 1.971 ppm DATA CS_STAT_INFO CB RMS: 4.529 ppm Count: 16 Average Difference: -1.582 +/- 4.383 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.864 -0.114 RESID 3 (C): CA 55.000 55.000 58.459 -3.459 RESID 4 (K): N 124.800 124.800 122.707 2.093 RESID 4 (K): HA 4.520 4.520 4.603 -0.083 RESID 4 (K): CA 54.800 54.800 55.502 -0.702 RESID 4 (K): CB 35.300 35.300 35.365 -0.065 RESID 5 (D): N 120.600 120.600 118.352 2.248 RESID 5 (D): HA 4.960 4.960 4.975 -0.015 RESID 5 (D): CA 54.200 54.200 53.657 0.543 RESID 6 (Y): N 120.400 120.400 119.852 0.548 RESID 6 (Y): HA 4.670 4.670 4.652 0.018 RESID 6 (Y): CA 58.200 58.200 58.441 -0.241 RESID 6 (Y): CB 39.100 39.100 39.990 -0.890 RESID 7 (L): N 118.800 118.800 118.244 0.556 RESID 7 (L): HA 4.850 4.850 4.763 0.087 RESID 7 (L): CA 51.800 51.800 51.817 -0.017 RESID 7 (L): CB 43.500 43.500 44.690 -1.190 RESID 8 (P): HA 4.480 4.480 4.521 -0.041 RESID 8 (P): CA 62.300 62.300 62.876 -0.576 RESID 9 (K): N 122.700 122.700 118.711 3.989 RESID 9 (K): HA 4.060 4.060 3.962 0.098 RESID 9 (K): CA 62.700 62.700 59.509 3.191 RESID 10 (S): N 111.000 111.000 112.667 -1.667 RESID 10 (S): HA 4.030 4.030 4.358 -0.328 RESID 10 (S): CA 59.300 59.300 59.763 -0.463 RESID 10 (S): CB 62.100 62.100 62.917 -0.817 RESID 11 (E): N 117.800 117.800 120.308 -2.508 RESID 11 (E): HA 4.390 4.390 4.320 0.070 RESID 11 (E): CA 58.100 58.100 58.428 -0.328 RESID 12 (C): N 120.300 120.300 117.654 2.646 RESID 12 (C): HA 5.120 5.120 4.932 0.188 RESID 12 (C): CA 52.000 52.000 56.519 -4.519 RESID 12 (C): CB 37.500 37.500 25.620 11.880 RESID 13 (T): N 109.800 109.800 115.527 -5.727 RESID 13 (T): HA 4.490 4.490 4.592 -0.102 RESID 13 (T): CA 59.000 59.000 60.002 -1.002 RESID 13 (T): CB 70.900 70.900 71.873 -0.973 RESID 14 (Q): N 120.800 120.800 123.301 -2.501 RESID 14 (Q): HA 3.830 3.830 4.261 -0.431 RESID 14 (Q): CA 59.100 59.100 58.745 0.355 RESID 15 (F): N 118.300 118.300 119.623 -1.323 RESID 15 (F): HA 4.150 4.150 4.190 -0.040 RESID 15 (F): CA 61.300 61.300 61.549 -0.249 RESID 15 (F): CB 39.200 39.200 38.411 0.789 RESID 16 (R): N 121.000 121.000 119.016 1.984 RESID 16 (R): HA 3.590 3.590 3.814 -0.224 RESID 16 (R): CA 59.600 59.600 58.775 0.825 RESID 17 (C): N 115.200 115.200 116.933 -1.733 RESID 17 (C): HA 4.200 4.200 4.466 -0.266 RESID 17 (C): CA 56.500 56.500 61.714 -5.214 RESID 17 (C): CB 35.900 35.900 26.003 9.897 RESID 18 (R): N 114.500 114.500 118.419 -3.919 RESID 18 (R): HA 4.130 4.130 4.115 0.015 RESID 18 (R): CA 58.000 58.000 59.154 -1.154 RESID 19 (T): N 106.000 106.000 110.252 -4.252 RESID 19 (T): HA 4.310 4.310 4.357 -0.047 RESID 19 (T): CA 61.800 61.800 62.954 -1.154 RESID 19 (T): CB 71.200 71.200 70.198 1.002 RESID 20 (S): N 117.000 117.000 117.664 -0.664 RESID 20 (S): HA 5.060 5.060 4.725 0.335 RESID 20 (S): CA 56.100 56.100 57.276 -1.177 RESID 20 (S): CB 63.200 63.200 63.859 -0.659 RESID 21 (M): N 125.400 125.400 128.067 -2.667 RESID 21 (M): HA 4.150 4.150 4.294 -0.144 RESID 21 (M): CA 58.700 58.700 58.655 0.045 RESID 21 (M): CB 32.300 32.300 32.534 -0.234 RESID 22 (K): N 119.500 119.500 119.813 -0.313 RESID 22 (K): HA 4.110 4.110 3.914 0.196 RESID 22 (K): CA 59.200 59.200 60.088 -0.888 RESID 23 (Y): N 118.900 118.900 116.400 2.500 RESID 23 (Y): HA 4.040 4.040 4.174 -0.134 RESID 23 (Y): CA 60.200 60.200 62.235 -2.035 RESID 24 (R): N 117.400 117.400 117.855 -0.455 RESID 24 (R): HA 4.070 4.070 4.274 -0.204 RESID 24 (R): CA 60.000 60.000 58.780 1.220 RESID 25 (L): N 110.600 110.600 116.727 -6.127 RESID 25 (L): HA 4.410 4.410 4.308 0.102 RESID 25 (L): CA 55.800 55.800 55.710 0.090 RESID 25 (L): CB 42.700 42.700 40.831 1.869 RESID 26 (N): N 113.400 113.400 116.602 -3.202 RESID 26 (N): HA 5.100 5.100 4.397 0.703 RESID 26 (N): CA 55.100 55.100 55.617 -0.517 RESID 27 (L): N 117.000 117.000 118.315 -1.315 RESID 27 (L): HA 4.400 4.400 4.400 0.000 RESID 27 (L): CA 55.100 55.100 55.200 -0.100 RESID 27 (L): CB 43.500 43.500 44.120 -0.620 RESID 28 (C): N 118.600 118.600 116.413 2.187 RESID 28 (C): HA 5.460 5.460 4.862 0.598 RESID 28 (C): CA 53.600 53.600 57.004 -3.404 RESID 29 (K): N 118.300 118.300 124.451 -6.151 RESID 29 (K): HA 3.820 3.820 4.211 -0.391 RESID 29 (K): CA 60.200 60.200 58.769 1.431 RESID 30 (K): N 116.900 116.900 120.941 -4.041 RESID 30 (K): HA 4.150 4.150 4.084 0.066 RESID 30 (K): CA 58.700 58.700 59.047 -0.347 RESID 31 (T): N 123.600 123.600 116.648 6.952 RESID 31 (T): HA 3.800 3.800 4.054 -0.254 RESID 31 (T): CA 68.400 68.400 66.106 2.294 RESID 31 (T): CB 67.800 67.800 68.587 -0.787 RESID 32 (C): N 113.600 113.600 117.343 -3.743 RESID 32 (C): HA 4.840 4.840 4.346 0.494 RESID 32 (C): CA 52.700 52.700 59.015 -6.315 RESID 32 (C): CB 35.500 35.500 26.581 8.919 RESID 33 (G): N 109.700 109.700 108.543 1.157 RESID 33 (G): CA 46.700 46.700 45.812 0.888 RESID 34 (T): N 113.800 113.800 111.784 2.016 RESID 34 (T): HA 4.320 4.320 4.548 -0.228 RESID 34 (T): CA 62.600 62.600 61.784 0.816 RESID 34 (T): CB 68.100 68.100 70.727 -2.627 N HA C CA CB H RESID 4 (K): 2.093 -0.083 ----- -0.702 -0.065 ----- RESID 5 (D): 2.248 -0.015 ----- 0.543 ----- ----- RESID 6 (Y): 0.548 0.018 ----- -0.241 -0.890 ----- RESID 7 (L): 0.556 0.087 ----- -0.017 -1.190 ----- RESID 8 (P): ----- -0.041 ----- -0.576 ----- ----- RESID 9 (K): 3.989 0.098 ----- 3.191 ----- ----- RESID 10 (S): -1.667 -0.328 ----- -0.463 -0.817 ----- RESID 11 (E): -2.508 0.070 ----- -0.328 ----- ----- RESID 12 (C): 2.646 0.188 ----- -4.519 11.880 ----- RESID 13 (T): -5.727 -0.102 ----- -1.002 -0.973 ----- RESID 14 (Q): -2.501 -0.431 ----- 0.355 ----- ----- RESID 15 (F): -1.323 -0.040 ----- -0.249 0.789 ----- RESID 16 (R): 1.984 -0.224 ----- 0.825 ----- ----- RESID 17 (C): -1.733 -0.266 ----- -5.214 9.897 ----- RESID 18 (R): -3.919 0.015 ----- -1.154 ----- ----- RESID 19 (T): -4.252 -0.047 ----- -1.154 1.002 ----- RESID 20 (S): -0.664 0.335 ----- -1.177 -0.659 ----- RESID 21 (M): -2.667 -0.144 ----- 0.045 -0.234 ----- RESID 22 (K): -0.313 0.196 ----- -0.888 ----- ----- RESID 23 (Y): 2.500 -0.134 ----- -2.035 ----- ----- RESID 24 (R): -0.455 -0.204 ----- 1.220 ----- ----- RESID 25 (L): -6.127 0.102 ----- 0.090 1.869 ----- RESID 26 (N): -3.202 0.703 ----- -0.517 ----- ----- RESID 27 (L): -1.315 0.000 ----- -0.100 -0.620 ----- RESID 28 (C): 2.187 0.598 ----- -3.404 ----- ----- RESID 29 (K): -6.151 -0.391 ----- 1.431 ----- ----- RESID 30 (K): -4.041 0.066 ----- -0.347 ----- ----- RESID 31 (T): 6.952 -0.254 ----- 2.294 -0.787 ----- RESID 32 (C): -3.743 0.494 ----- -6.315 8.919 ----- RESID 33 (G): 1.157 ----- ----- 0.888 ----- ----- RESID 34 (T): 2.016 -0.228 ----- 0.816 -2.627 ----- DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 30 Average Difference: 0.781 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 32 Average Difference: -0.009 +/- 0.270 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: 2.123 ppm Count: 32 Average Difference: 0.693 +/- 2.039 ppm DATA CS_STAT_INFO CB RMS: 4.582 ppm Count: 16 Average Difference: -1.593 +/- 4.437 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.810 -0.060 RESID 3 (C): CA 55.000 55.000 57.702 -2.702 RESID 4 (K): N 124.800 124.800 118.970 5.830 RESID 4 (K): HA 4.520 4.520 4.558 -0.038 RESID 4 (K): CA 54.800 54.800 55.801 -1.001 RESID 4 (K): CB 35.300 35.300 35.981 -0.681 RESID 5 (D): N 120.600 120.600 118.293 2.307 RESID 5 (D): HA 4.960 4.960 4.974 -0.014 RESID 5 (D): CA 54.200 54.200 53.476 0.724 RESID 6 (Y): N 120.400 120.400 120.970 -0.570 RESID 6 (Y): HA 4.670 4.670 4.652 0.018 RESID 6 (Y): CA 58.200 58.200 58.387 -0.187 RESID 6 (Y): CB 39.100 39.100 39.840 -0.740 RESID 7 (L): N 118.800 118.800 118.138 0.662 RESID 7 (L): HA 4.850 4.850 4.800 0.050 RESID 7 (L): CA 51.800 51.800 51.867 -0.067 RESID 7 (L): CB 43.500 43.500 44.799 -1.299 RESID 8 (P): HA 4.480 4.480 4.818 -0.338 RESID 8 (P): CA 62.300 62.300 61.925 0.375 RESID 9 (K): N 122.700 122.700 119.096 3.604 RESID 9 (K): HA 4.060 4.060 4.018 0.042 RESID 9 (K): CA 62.700 62.700 59.586 3.114 RESID 10 (S): N 111.000 111.000 112.859 -1.859 RESID 10 (S): HA 4.030 4.030 4.405 -0.375 RESID 10 (S): CA 59.300 59.300 60.578 -1.278 RESID 10 (S): CB 62.100 62.100 62.785 -0.685 RESID 11 (E): N 117.800 117.800 120.022 -2.222 RESID 11 (E): HA 4.390 4.390 4.594 -0.204 RESID 11 (E): CA 58.100 58.100 57.459 0.641 RESID 12 (C): N 120.300 120.300 118.366 1.934 RESID 12 (C): HA 5.120 5.120 4.959 0.161 RESID 12 (C): CA 52.000 52.000 56.291 -4.291 RESID 12 (C): CB 37.500 37.500 25.770 11.730 RESID 13 (T): N 109.800 109.800 115.274 -5.474 RESID 13 (T): HA 4.490 4.490 4.693 -0.203 RESID 13 (T): CA 59.000 59.000 60.289 -1.289 RESID 13 (T): CB 70.900 70.900 71.593 -0.693 RESID 14 (Q): N 120.800 120.800 123.161 -2.361 RESID 14 (Q): HA 3.830 3.830 4.321 -0.491 RESID 14 (Q): CA 59.100 59.100 59.963 -0.863 RESID 15 (F): N 118.300 118.300 118.807 -0.507 RESID 15 (F): HA 4.150 4.150 4.207 -0.057 RESID 15 (F): CA 61.300 61.300 61.420 -0.120 RESID 15 (F): CB 39.200 39.200 38.595 0.605 RESID 16 (R): N 121.000 121.000 119.869 1.131 RESID 16 (R): HA 3.590 3.590 3.927 -0.337 RESID 16 (R): CA 59.600 59.600 58.228 1.372 RESID 17 (C): N 115.200 115.200 116.691 -1.491 RESID 17 (C): HA 4.200 4.200 4.483 -0.283 RESID 17 (C): CA 56.500 56.500 62.018 -5.518 RESID 17 (C): CB 35.900 35.900 25.988 9.912 RESID 18 (R): N 114.500 114.500 118.232 -3.732 RESID 18 (R): HA 4.130 4.130 4.135 -0.005 RESID 18 (R): CA 58.000 58.000 58.940 -0.940 RESID 19 (T): N 106.000 106.000 109.799 -3.799 RESID 19 (T): HA 4.310 4.310 4.347 -0.037 RESID 19 (T): CA 61.800 61.800 62.764 -0.965 RESID 19 (T): CB 71.200 71.200 69.842 1.358 RESID 20 (S): N 117.000 117.000 119.029 -2.029 RESID 20 (S): HA 5.060 5.060 4.661 0.399 RESID 20 (S): CA 56.100 56.100 57.541 -1.441 RESID 20 (S): CB 63.200 63.200 63.875 -0.675 RESID 21 (M): N 125.400 125.400 126.780 -1.380 RESID 21 (M): HA 4.150 4.150 4.179 -0.029 RESID 21 (M): CA 58.700 58.700 60.136 -1.435 RESID 21 (M): CB 32.300 32.300 32.791 -0.491 RESID 22 (K): N 119.500 119.500 120.321 -0.821 RESID 22 (K): HA 4.110 4.110 3.955 0.155 RESID 22 (K): CA 59.200 59.200 59.372 -0.172 RESID 23 (Y): N 118.900 118.900 119.092 -0.192 RESID 23 (Y): HA 4.040 4.040 4.158 -0.118 RESID 23 (Y): CA 60.200 60.200 61.485 -1.285 RESID 24 (R): N 117.400 117.400 117.770 -0.370 RESID 24 (R): HA 4.070 4.070 4.212 -0.142 RESID 24 (R): CA 60.000 60.000 58.994 1.006 RESID 25 (L): N 110.600 110.600 116.904 -6.304 RESID 25 (L): HA 4.410 4.410 4.318 0.092 RESID 25 (L): CA 55.800 55.800 55.738 0.062 RESID 25 (L): CB 42.700 42.700 40.551 2.149 RESID 26 (N): N 113.400 113.400 116.705 -3.305 RESID 26 (N): HA 5.100 5.100 4.423 0.677 RESID 26 (N): CA 55.100 55.100 55.480 -0.380 RESID 27 (L): N 117.000 117.000 118.578 -1.578 RESID 27 (L): HA 4.400 4.400 4.363 0.037 RESID 27 (L): CA 55.100 55.100 55.327 -0.227 RESID 27 (L): CB 43.500 43.500 43.341 0.159 RESID 28 (C): N 118.600 118.600 117.081 1.519 RESID 28 (C): HA 5.460 5.460 4.741 0.719 RESID 28 (C): CA 53.600 53.600 57.762 -4.162 RESID 29 (K): N 118.300 118.300 124.864 -6.564 RESID 29 (K): HA 3.820 3.820 4.267 -0.447 RESID 29 (K): CA 60.200 60.200 58.885 1.315 RESID 30 (K): N 116.900 116.900 120.990 -4.090 RESID 30 (K): HA 4.150 4.150 4.218 -0.068 RESID 30 (K): CA 58.700 58.700 58.928 -0.228 RESID 31 (T): N 123.600 123.600 116.558 7.042 RESID 31 (T): HA 3.800 3.800 4.088 -0.288 RESID 31 (T): CA 68.400 68.400 66.504 1.896 RESID 31 (T): CB 67.800 67.800 68.777 -0.977 RESID 32 (C): N 113.600 113.600 117.574 -3.974 RESID 32 (C): HA 4.840 4.840 4.324 0.516 RESID 32 (C): CA 52.700 52.700 59.117 -6.417 RESID 32 (C): CB 35.500 35.500 26.243 9.257 RESID 33 (G): N 109.700 109.700 108.435 1.265 RESID 33 (G): CA 46.700 46.700 45.949 0.751 RESID 34 (T): N 113.800 113.800 112.906 0.894 RESID 34 (T): HA 4.320 4.320 4.434 -0.114 RESID 34 (T): CA 62.600 62.600 61.249 1.351 RESID 34 (T): CB 68.100 68.100 70.040 -1.940 N HA C CA CB H RESID 4 (K): 5.830 -0.038 ----- -1.001 -0.681 ----- RESID 5 (D): 2.307 -0.014 ----- 0.724 ----- ----- RESID 6 (Y): -0.570 0.018 ----- -0.187 -0.740 ----- RESID 7 (L): 0.662 0.050 ----- -0.067 -1.299 ----- RESID 8 (P): ----- -0.338 ----- 0.375 ----- ----- RESID 9 (K): 3.604 0.042 ----- 3.114 ----- ----- RESID 10 (S): -1.859 -0.375 ----- -1.278 -0.685 ----- RESID 11 (E): -2.222 -0.204 ----- 0.641 ----- ----- RESID 12 (C): 1.934 0.161 ----- -4.291 11.730 ----- RESID 13 (T): -5.474 -0.203 ----- -1.289 -0.693 ----- RESID 14 (Q): -2.361 -0.491 ----- -0.863 ----- ----- RESID 15 (F): -0.507 -0.057 ----- -0.120 0.605 ----- RESID 16 (R): 1.131 -0.337 ----- 1.372 ----- ----- RESID 17 (C): -1.491 -0.283 ----- -5.518 9.912 ----- RESID 18 (R): -3.732 -0.005 ----- -0.940 ----- ----- RESID 19 (T): -3.799 -0.037 ----- -0.965 1.358 ----- RESID 20 (S): -2.029 0.399 ----- -1.441 -0.675 ----- RESID 21 (M): -1.380 -0.029 ----- -1.435 -0.491 ----- RESID 22 (K): -0.821 0.155 ----- -0.172 ----- ----- RESID 23 (Y): -0.192 -0.118 ----- -1.285 ----- ----- RESID 24 (R): -0.370 -0.142 ----- 1.006 ----- ----- RESID 25 (L): -6.304 0.092 ----- 0.062 2.149 ----- RESID 26 (N): -3.305 0.677 ----- -0.380 ----- ----- RESID 27 (L): -1.578 0.037 ----- -0.227 0.159 ----- RESID 28 (C): 1.519 0.719 ----- -4.162 ----- ----- RESID 29 (K): -6.564 -0.447 ----- 1.315 ----- ----- RESID 30 (K): -4.090 -0.068 ----- -0.228 ----- ----- RESID 31 (T): 7.042 -0.288 ----- 1.896 -0.977 ----- RESID 32 (C): -3.974 0.516 ----- -6.417 9.257 ----- RESID 33 (G): 1.265 ----- ----- 0.751 ----- ----- RESID 34 (T): 0.894 -0.114 ----- 1.351 -1.940 ----- DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 30 Average Difference: 0.881 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 32 Average Difference: 0.011 +/- 0.298 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: 2.158 ppm Count: 32 Average Difference: 0.699 +/- 2.074 ppm DATA CS_STAT_INFO CB RMS: 4.592 ppm Count: 16 Average Difference: -1.687 +/- 4.412 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.626 0.124 RESID 3 (C): CA 55.000 55.000 59.161 -4.161 RESID 4 (K): N 124.800 124.800 124.443 0.357 RESID 4 (K): HA 4.520 4.520 4.632 -0.112 RESID 4 (K): CA 54.800 54.800 54.989 -0.189 RESID 4 (K): CB 35.300 35.300 36.005 -0.705 RESID 5 (D): N 120.600 120.600 118.802 1.798 RESID 5 (D): HA 4.960 4.960 4.971 -0.011 RESID 5 (D): CA 54.200 54.200 53.288 0.912 RESID 6 (Y): N 120.400 120.400 121.288 -0.888 RESID 6 (Y): HA 4.670 4.670 4.639 0.031 RESID 6 (Y): CA 58.200 58.200 58.469 -0.269 RESID 6 (Y): CB 39.100 39.100 39.678 -0.578 RESID 7 (L): N 118.800 118.800 118.095 0.705 RESID 7 (L): HA 4.850 4.850 4.770 0.080 RESID 7 (L): CA 51.800 51.800 52.003 -0.203 RESID 7 (L): CB 43.500 43.500 44.801 -1.302 RESID 8 (P): HA 4.480 4.480 4.808 -0.328 RESID 8 (P): CA 62.300 62.300 61.896 0.404 RESID 9 (K): N 122.700 122.700 119.379 3.321 RESID 9 (K): HA 4.060 4.060 3.982 0.078 RESID 9 (K): CA 62.700 62.700 59.359 3.341 RESID 10 (S): N 111.000 111.000 112.830 -1.830 RESID 10 (S): HA 4.030 4.030 4.407 -0.377 RESID 10 (S): CA 59.300 59.300 60.344 -1.044 RESID 10 (S): CB 62.100 62.100 62.476 -0.376 RESID 11 (E): N 117.800 117.800 120.748 -2.948 RESID 11 (E): HA 4.390 4.390 4.593 -0.203 RESID 11 (E): CA 58.100 58.100 57.962 0.138 RESID 12 (C): N 120.300 120.300 117.996 2.304 RESID 12 (C): HA 5.120 5.120 4.890 0.230 RESID 12 (C): CA 52.000 52.000 56.017 -4.017 RESID 12 (C): CB 37.500 37.500 25.519 11.981 RESID 13 (T): N 109.800 109.800 115.241 -5.441 RESID 13 (T): HA 4.490 4.490 4.626 -0.136 RESID 13 (T): CA 59.000 59.000 60.027 -1.027 RESID 13 (T): CB 70.900 70.900 72.105 -1.205 RESID 14 (Q): N 120.800 120.800 123.420 -2.620 RESID 14 (Q): HA 3.830 3.830 4.270 -0.440 RESID 14 (Q): CA 59.100 59.100 58.555 0.545 RESID 15 (F): N 118.300 118.300 118.487 -0.187 RESID 15 (F): HA 4.150 4.150 4.252 -0.102 RESID 15 (F): CA 61.300 61.300 60.806 0.494 RESID 15 (F): CB 39.200 39.200 38.412 0.788 RESID 16 (R): N 121.000 121.000 119.479 1.521 RESID 16 (R): HA 3.590 3.590 4.268 -0.678 RESID 16 (R): CA 59.600 59.600 57.269 2.331 RESID 17 (C): N 115.200 115.200 116.852 -1.652 RESID 17 (C): HA 4.200 4.200 4.590 -0.390 RESID 17 (C): CA 56.500 56.500 61.526 -5.026 RESID 17 (C): CB 35.900 35.900 26.010 9.890 RESID 18 (R): N 114.500 114.500 117.983 -3.483 RESID 18 (R): HA 4.130 4.130 4.245 -0.115 RESID 18 (R): CA 58.000 58.000 58.252 -0.252 RESID 19 (T): N 106.000 106.000 111.152 -5.152 RESID 19 (T): HA 4.310 4.310 4.398 -0.088 RESID 19 (T): CA 61.800 61.800 61.796 0.004 RESID 19 (T): CB 71.200 71.200 69.290 1.910 RESID 20 (S): N 117.000 117.000 118.003 -1.003 RESID 20 (S): HA 5.060 5.060 4.843 0.217 RESID 20 (S): CA 56.100 56.100 57.870 -1.770 RESID 20 (S): CB 63.200 63.200 64.993 -1.793 RESID 21 (M): N 125.400 125.400 126.185 -0.785 RESID 21 (M): HA 4.150 4.150 4.282 -0.132 RESID 21 (M): CA 58.700 58.700 57.504 1.196 RESID 21 (M): CB 32.300 32.300 32.595 -0.295 RESID 22 (K): N 119.500 119.500 120.581 -1.081 RESID 22 (K): HA 4.110 4.110 4.031 0.079 RESID 22 (K): CA 59.200 59.200 59.595 -0.395 RESID 23 (Y): N 118.900 118.900 116.672 2.228 RESID 23 (Y): HA 4.040 4.040 4.227 -0.187 RESID 23 (Y): CA 60.200 60.200 61.416 -1.216 RESID 24 (R): N 117.400 117.400 117.420 -0.020 RESID 24 (R): HA 4.070 4.070 4.301 -0.231 RESID 24 (R): CA 60.000 60.000 58.619 1.381 RESID 25 (L): N 110.600 110.600 117.090 -6.490 RESID 25 (L): HA 4.410 4.410 4.285 0.125 RESID 25 (L): CA 55.800 55.800 55.164 0.636 RESID 25 (L): CB 42.700 42.700 41.054 1.646 RESID 26 (N): N 113.400 113.400 116.679 -3.279 RESID 26 (N): HA 5.100 5.100 4.386 0.714 RESID 26 (N): CA 55.100 55.100 55.485 -0.385 RESID 27 (L): N 117.000 117.000 118.441 -1.441 RESID 27 (L): HA 4.400 4.400 4.553 -0.153 RESID 27 (L): CA 55.100 55.100 55.122 -0.022 RESID 27 (L): CB 43.500 43.500 43.821 -0.321 RESID 28 (C): N 118.600 118.600 117.454 1.146 RESID 28 (C): HA 5.460 5.460 4.778 0.682 RESID 28 (C): CA 53.600 53.600 57.817 -4.217 RESID 29 (K): N 118.300 118.300 124.620 -6.320 RESID 29 (K): HA 3.820 3.820 4.239 -0.419 RESID 29 (K): CA 60.200 60.200 59.030 1.170 RESID 30 (K): N 116.900 116.900 120.942 -4.042 RESID 30 (K): HA 4.150 4.150 4.219 -0.069 RESID 30 (K): CA 58.700 58.700 58.738 -0.038 RESID 31 (T): N 123.600 123.600 116.628 6.972 RESID 31 (T): HA 3.800 3.800 4.084 -0.284 RESID 31 (T): CA 68.400 68.400 66.438 1.962 RESID 31 (T): CB 67.800 67.800 68.761 -0.961 RESID 32 (C): N 113.600 113.600 117.355 -3.755 RESID 32 (C): HA 4.840 4.840 4.319 0.521 RESID 32 (C): CA 52.700 52.700 58.962 -6.263 RESID 32 (C): CB 35.500 35.500 26.264 9.236 RESID 33 (G): N 109.700 109.700 108.559 1.141 RESID 33 (G): CA 46.700 46.700 46.069 0.631 RESID 34 (T): N 113.800 113.800 114.245 -0.445 RESID 34 (T): HA 4.320 4.320 4.583 -0.263 RESID 34 (T): CA 62.600 62.600 61.807 0.793 RESID 34 (T): CB 68.100 68.100 70.317 -2.217 N HA C CA CB H RESID 4 (K): 0.357 -0.112 ----- -0.189 -0.705 ----- RESID 5 (D): 1.798 -0.011 ----- 0.912 ----- ----- RESID 6 (Y): -0.888 0.031 ----- -0.269 -0.578 ----- RESID 7 (L): 0.705 0.080 ----- -0.203 -1.302 ----- RESID 8 (P): ----- -0.328 ----- 0.404 ----- ----- RESID 9 (K): 3.321 0.078 ----- 3.341 ----- ----- RESID 10 (S): -1.830 -0.377 ----- -1.044 -0.376 ----- RESID 11 (E): -2.948 -0.203 ----- 0.138 ----- ----- RESID 12 (C): 2.304 0.230 ----- -4.017 11.981 ----- RESID 13 (T): -5.441 -0.136 ----- -1.027 -1.205 ----- RESID 14 (Q): -2.620 -0.440 ----- 0.545 ----- ----- RESID 15 (F): -0.187 -0.102 ----- 0.494 0.788 ----- RESID 16 (R): 1.521 -0.678 ----- 2.331 ----- ----- RESID 17 (C): -1.652 -0.390 ----- -5.026 9.890 ----- RESID 18 (R): -3.483 -0.115 ----- -0.252 ----- ----- RESID 19 (T): -5.152 -0.088 ----- 0.004 1.910 ----- RESID 20 (S): -1.003 0.217 ----- -1.770 -1.793 ----- RESID 21 (M): -0.785 -0.132 ----- 1.196 -0.295 ----- RESID 22 (K): -1.081 0.079 ----- -0.395 ----- ----- RESID 23 (Y): 2.228 -0.187 ----- -1.216 ----- ----- RESID 24 (R): -0.020 -0.231 ----- 1.381 ----- ----- RESID 25 (L): -6.490 0.125 ----- 0.636 1.646 ----- RESID 26 (N): -3.279 0.714 ----- -0.385 ----- ----- RESID 27 (L): -1.441 -0.153 ----- -0.022 -0.321 ----- RESID 28 (C): 1.146 0.682 ----- -4.217 ----- ----- RESID 29 (K): -6.320 -0.419 ----- 1.170 ----- ----- RESID 30 (K): -4.042 -0.069 ----- -0.038 ----- ----- RESID 31 (T): 6.972 -0.284 ----- 1.962 -0.961 ----- RESID 32 (C): -3.755 0.521 ----- -6.263 9.236 ----- RESID 33 (G): 1.141 ----- ----- 0.631 ----- ----- RESID 34 (T): -0.445 -0.263 ----- 0.793 -2.217 ----- DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 30 Average Difference: 1.046 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 32 Average Difference: 0.044 +/- 0.318 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: 2.173 ppm Count: 32 Average Difference: 0.455 +/- 2.159 ppm DATA CS_STAT_INFO CB RMS: 4.657 ppm Count: 16 Average Difference: -1.606 +/- 4.515 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.320 0.430 RESID 3 (C): CA 55.000 55.000 59.637 -4.637 RESID 4 (K): N 124.800 124.800 126.833 -2.033 RESID 4 (K): HA 4.520 4.520 4.536 -0.016 RESID 4 (K): CA 54.800 54.800 55.057 -0.257 RESID 4 (K): CB 35.300 35.300 36.391 -1.091 RESID 5 (D): N 120.600 120.600 118.185 2.415 RESID 5 (D): HA 4.960 4.960 4.960 0.000 RESID 5 (D): CA 54.200 54.200 53.378 0.822 RESID 6 (Y): N 120.400 120.400 122.009 -1.609 RESID 6 (Y): HA 4.670 4.670 4.540 0.130 RESID 6 (Y): CA 58.200 58.200 59.457 -1.257 RESID 6 (Y): CB 39.100 39.100 39.654 -0.554 RESID 7 (L): N 118.800 118.800 118.858 -0.058 RESID 7 (L): HA 4.850 4.850 4.754 0.096 RESID 7 (L): CA 51.800 51.800 51.522 0.278 RESID 7 (L): CB 43.500 43.500 44.517 -1.017 RESID 8 (P): HA 4.480 4.480 4.651 -0.171 RESID 8 (P): CA 62.300 62.300 61.801 0.499 RESID 9 (K): N 122.700 122.700 118.958 3.742 RESID 9 (K): HA 4.060 4.060 3.968 0.092 RESID 9 (K): CA 62.700 62.700 59.393 3.307 RESID 10 (S): N 111.000 111.000 111.524 -0.524 RESID 10 (S): HA 4.030 4.030 4.349 -0.319 RESID 10 (S): CA 59.300 59.300 60.202 -0.902 RESID 10 (S): CB 62.100 62.100 62.710 -0.610 RESID 11 (E): N 117.800 117.800 120.354 -2.554 RESID 11 (E): HA 4.390 4.390 4.610 -0.220 RESID 11 (E): CA 58.100 58.100 57.848 0.252 RESID 12 (C): N 120.300 120.300 121.210 -0.910 RESID 12 (C): HA 5.120 5.120 4.901 0.219 RESID 12 (C): CA 52.000 52.000 58.559 -6.559 RESID 12 (C): CB 37.500 37.500 26.605 10.895 RESID 13 (T): N 109.800 109.800 117.837 -8.037 RESID 13 (T): HA 4.490 4.490 4.762 -0.272 RESID 13 (T): CA 59.000 59.000 60.587 -1.587 RESID 13 (T): CB 70.900 70.900 71.355 -0.455 RESID 14 (Q): N 120.800 120.800 124.139 -3.339 RESID 14 (Q): HA 3.830 3.830 4.312 -0.482 RESID 14 (Q): CA 59.100 59.100 59.989 -0.889 RESID 15 (F): N 118.300 118.300 118.981 -0.681 RESID 15 (F): HA 4.150 4.150 4.177 -0.027 RESID 15 (F): CA 61.300 61.300 61.485 -0.185 RESID 15 (F): CB 39.200 39.200 38.578 0.623 RESID 16 (R): N 121.000 121.000 119.677 1.323 RESID 16 (R): HA 3.590 3.590 3.844 -0.254 RESID 16 (R): CA 59.600 59.600 58.852 0.748 RESID 17 (C): N 115.200 115.200 116.167 -0.967 RESID 17 (C): HA 4.200 4.200 4.515 -0.315 RESID 17 (C): CA 56.500 56.500 60.786 -4.286 RESID 17 (C): CB 35.900 35.900 25.973 9.927 RESID 18 (R): N 114.500 114.500 119.098 -4.598 RESID 18 (R): HA 4.130 4.130 4.181 -0.051 RESID 18 (R): CA 58.000 58.000 58.301 -0.301 RESID 19 (T): N 106.000 106.000 110.415 -4.415 RESID 19 (T): HA 4.310 4.310 4.310 0.000 RESID 19 (T): CA 61.800 61.800 62.798 -0.998 RESID 19 (T): CB 71.200 71.200 69.629 1.571 RESID 20 (S): N 117.000 117.000 118.923 -1.923 RESID 20 (S): HA 5.060 5.060 4.590 0.470 RESID 20 (S): CA 56.100 56.100 57.749 -1.649 RESID 20 (S): CB 63.200 63.200 64.037 -0.836 RESID 21 (M): N 125.400 125.400 127.069 -1.669 RESID 21 (M): HA 4.150 4.150 4.222 -0.072 RESID 21 (M): CA 58.700 58.700 59.674 -0.974 RESID 21 (M): CB 32.300 32.300 32.784 -0.484 RESID 22 (K): N 119.500 119.500 120.349 -0.849 RESID 22 (K): HA 4.110 4.110 3.986 0.124 RESID 22 (K): CA 59.200 59.200 59.503 -0.303 RESID 23 (Y): N 118.900 118.900 118.716 0.184 RESID 23 (Y): HA 4.040 4.040 4.215 -0.175 RESID 23 (Y): CA 60.200 60.200 61.529 -1.329 RESID 24 (R): N 117.400 117.400 118.568 -1.168 RESID 24 (R): HA 4.070 4.070 4.460 -0.390 RESID 24 (R): CA 60.000 60.000 58.679 1.321 RESID 25 (L): N 110.600 110.600 118.153 -7.553 RESID 25 (L): HA 4.410 4.410 4.197 0.213 RESID 25 (L): CA 55.800 55.800 56.919 -1.119 RESID 25 (L): CB 42.700 42.700 41.669 1.031 RESID 26 (N): N 113.400 113.400 116.677 -3.277 RESID 26 (N): HA 5.100 5.100 4.418 0.682 RESID 26 (N): CA 55.100 55.100 55.675 -0.575 RESID 27 (L): N 117.000 117.000 118.413 -1.413 RESID 27 (L): HA 4.400 4.400 4.434 -0.034 RESID 27 (L): CA 55.100 55.100 55.968 -0.868 RESID 27 (L): CB 43.500 43.500 43.689 -0.189 RESID 28 (C): N 118.600 118.600 116.029 2.571 RESID 28 (C): HA 5.460 5.460 4.815 0.645 RESID 28 (C): CA 53.600 53.600 56.757 -3.157 RESID 29 (K): N 118.300 118.300 124.932 -6.632 RESID 29 (K): HA 3.820 3.820 4.260 -0.440 RESID 29 (K): CA 60.200 60.200 58.742 1.458 RESID 30 (K): N 116.900 116.900 120.163 -3.263 RESID 30 (K): HA 4.150 4.150 4.146 0.004 RESID 30 (K): CA 58.700 58.700 58.893 -0.193 RESID 31 (T): N 123.600 123.600 116.240 7.360 RESID 31 (T): HA 3.800 3.800 4.086 -0.286 RESID 31 (T): CA 68.400 68.400 65.709 2.691 RESID 31 (T): CB 67.800 67.800 68.575 -0.775 RESID 32 (C): N 113.600 113.600 117.288 -3.688 RESID 32 (C): HA 4.840 4.840 4.375 0.465 RESID 32 (C): CA 52.700 52.700 58.927 -6.227 RESID 32 (C): CB 35.500 35.500 26.489 9.011 RESID 33 (G): N 109.700 109.700 108.945 0.755 RESID 33 (G): CA 46.700 46.700 45.928 0.772 RESID 34 (T): N 113.800 113.800 113.055 0.745 RESID 34 (T): HA 4.320 4.320 4.580 -0.260 RESID 34 (T): CA 62.600 62.600 61.165 1.435 RESID 34 (T): CB 68.100 68.100 69.797 -1.698 N HA C CA CB H RESID 4 (K): -2.033 -0.016 ----- -0.257 -1.091 ----- RESID 5 (D): 2.415 0.000 ----- 0.822 ----- ----- RESID 6 (Y): -1.609 0.130 ----- -1.257 -0.554 ----- RESID 7 (L): -0.058 0.096 ----- 0.278 -1.017 ----- RESID 8 (P): ----- -0.171 ----- 0.499 ----- ----- RESID 9 (K): 3.742 0.092 ----- 3.307 ----- ----- RESID 10 (S): -0.524 -0.319 ----- -0.902 -0.610 ----- RESID 11 (E): -2.554 -0.220 ----- 0.252 ----- ----- RESID 12 (C): -0.910 0.219 ----- -6.559 10.895 ----- RESID 13 (T): -8.037 -0.272 ----- -1.587 -0.455 ----- RESID 14 (Q): -3.339 -0.482 ----- -0.889 ----- ----- RESID 15 (F): -0.681 -0.027 ----- -0.185 0.623 ----- RESID 16 (R): 1.323 -0.254 ----- 0.748 ----- ----- RESID 17 (C): -0.967 -0.315 ----- -4.286 9.927 ----- RESID 18 (R): -4.598 -0.051 ----- -0.301 ----- ----- RESID 19 (T): -4.415 0.000 ----- -0.998 1.571 ----- RESID 20 (S): -1.923 0.470 ----- -1.649 -0.836 ----- RESID 21 (M): -1.669 -0.072 ----- -0.974 -0.484 ----- RESID 22 (K): -0.849 0.124 ----- -0.303 ----- ----- RESID 23 (Y): 0.184 -0.175 ----- -1.329 ----- ----- RESID 24 (R): -1.168 -0.390 ----- 1.321 ----- ----- RESID 25 (L): -7.553 0.213 ----- -1.119 1.031 ----- RESID 26 (N): -3.277 0.682 ----- -0.575 ----- ----- RESID 27 (L): -1.413 -0.034 ----- -0.868 -0.189 ----- RESID 28 (C): 2.571 0.645 ----- -3.157 ----- ----- RESID 29 (K): -6.632 -0.440 ----- 1.458 ----- ----- RESID 30 (K): -3.263 0.004 ----- -0.193 ----- ----- RESID 31 (T): 7.360 -0.286 ----- 2.691 -0.775 ----- RESID 32 (C): -3.688 0.465 ----- -6.227 9.011 ----- RESID 33 (G): 0.755 ----- ----- 0.772 ----- ----- RESID 34 (T): 0.745 -0.260 ----- 1.435 -1.698 ----- DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 30 Average Difference: 1.402 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 32 Average Difference: -0.006 +/- 0.311 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: 2.323 ppm Count: 32 Average Difference: 0.771 +/- 2.227 ppm DATA CS_STAT_INFO CB RMS: 4.401 ppm Count: 16 Average Difference: -1.584 +/- 4.241 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.236 0.514 RESID 3 (C): CA 55.000 55.000 59.202 -4.202 RESID 4 (K): N 124.800 124.800 120.884 3.916 RESID 4 (K): HA 4.520 4.520 4.513 0.007 RESID 4 (K): CA 54.800 54.800 55.222 -0.422 RESID 4 (K): CB 35.300 35.300 35.300 -0.000 RESID 5 (D): N 120.600 120.600 118.272 2.328 RESID 5 (D): HA 4.960 4.960 4.969 -0.009 RESID 5 (D): CA 54.200 54.200 53.258 0.942 RESID 6 (Y): N 120.400 120.400 120.835 -0.435 RESID 6 (Y): HA 4.670 4.670 4.573 0.097 RESID 6 (Y): CA 58.200 58.200 59.054 -0.854 RESID 6 (Y): CB 39.100 39.100 39.773 -0.673 RESID 7 (L): N 118.800 118.800 118.192 0.608 RESID 7 (L): HA 4.850 4.850 4.725 0.125 RESID 7 (L): CA 51.800 51.800 51.708 0.092 RESID 7 (L): CB 43.500 43.500 44.114 -0.613 RESID 8 (P): HA 4.480 4.480 4.532 -0.052 RESID 8 (P): CA 62.300 62.300 62.400 -0.100 RESID 9 (K): N 122.700 122.700 119.668 3.032 RESID 9 (K): HA 4.060 4.060 4.005 0.055 RESID 9 (K): CA 62.700 62.700 59.376 3.325 RESID 10 (S): N 111.000 111.000 112.785 -1.785 RESID 10 (S): HA 4.030 4.030 4.350 -0.320 RESID 10 (S): CA 59.300 59.300 60.728 -1.428 RESID 10 (S): CB 62.100 62.100 63.067 -0.967 RESID 11 (E): N 117.800 117.800 120.785 -2.985 RESID 11 (E): HA 4.390 4.390 4.282 0.108 RESID 11 (E): CA 58.100 58.100 58.771 -0.671 RESID 12 (C): N 120.300 120.300 118.194 2.106 RESID 12 (C): HA 5.120 5.120 4.888 0.232 RESID 12 (C): CA 52.000 52.000 57.791 -5.791 RESID 12 (C): CB 37.500 37.500 26.470 11.030 RESID 13 (T): N 109.800 109.800 119.155 -9.355 RESID 13 (T): HA 4.490 4.490 4.787 -0.297 RESID 13 (T): CA 59.000 59.000 60.397 -1.397 RESID 13 (T): CB 70.900 70.900 71.553 -0.653 RESID 14 (Q): N 120.800 120.800 123.007 -2.207 RESID 14 (Q): HA 3.830 3.830 4.234 -0.404 RESID 14 (Q): CA 59.100 59.100 58.752 0.348 RESID 15 (F): N 118.300 118.300 119.417 -1.117 RESID 15 (F): HA 4.150 4.150 4.213 -0.063 RESID 15 (F): CA 61.300 61.300 61.721 -0.421 RESID 15 (F): CB 39.200 39.200 38.485 0.715 RESID 16 (R): N 121.000 121.000 119.921 1.079 RESID 16 (R): HA 3.590 3.590 3.967 -0.377 RESID 16 (R): CA 59.600 59.600 58.674 0.926 RESID 17 (C): N 115.200 115.200 115.131 0.069 RESID 17 (C): HA 4.200 4.200 4.349 -0.149 RESID 17 (C): CA 56.500 56.500 60.490 -3.990 RESID 17 (C): CB 35.900 35.900 25.607 10.293 RESID 18 (R): N 114.500 114.500 118.838 -4.338 RESID 18 (R): HA 4.130 4.130 4.308 -0.178 RESID 18 (R): CA 58.000 58.000 58.527 -0.527 RESID 19 (T): N 106.000 106.000 110.091 -4.091 RESID 19 (T): HA 4.310 4.310 4.387 -0.077 RESID 19 (T): CA 61.800 61.800 63.146 -1.346 RESID 19 (T): CB 71.200 71.200 69.385 1.815 RESID 20 (S): N 117.000 117.000 120.710 -3.710 RESID 20 (S): HA 5.060 5.060 4.652 0.408 RESID 20 (S): CA 56.100 56.100 58.090 -1.990 RESID 20 (S): CB 63.200 63.200 61.926 1.274 RESID 21 (M): N 125.400 125.400 126.116 -0.716 RESID 21 (M): HA 4.150 4.150 3.969 0.181 RESID 21 (M): CA 58.700 58.700 60.546 -1.846 RESID 21 (M): CB 32.300 32.300 32.480 -0.180 RESID 22 (K): N 119.500 119.500 118.783 0.717 RESID 22 (K): HA 4.110 4.110 3.977 0.133 RESID 22 (K): CA 59.200 59.200 59.456 -0.256 RESID 23 (Y): N 118.900 118.900 117.938 0.962 RESID 23 (Y): HA 4.040 4.040 4.121 -0.081 RESID 23 (Y): CA 60.200 60.200 61.425 -1.225 RESID 24 (R): N 117.400 117.400 118.237 -0.837 RESID 24 (R): HA 4.070 4.070 4.021 0.049 RESID 24 (R): CA 60.000 60.000 59.204 0.796 RESID 25 (L): N 110.600 110.600 116.522 -5.922 RESID 25 (L): HA 4.410 4.410 4.365 0.045 RESID 25 (L): CA 55.800 55.800 55.695 0.105 RESID 25 (L): CB 42.700 42.700 40.957 1.743 RESID 26 (N): N 113.400 113.400 116.723 -3.323 RESID 26 (N): HA 5.100 5.100 4.386 0.714 RESID 26 (N): CA 55.100 55.100 55.777 -0.677 RESID 27 (L): N 117.000 117.000 118.990 -1.990 RESID 27 (L): HA 4.400 4.400 4.230 0.170 RESID 27 (L): CA 55.100 55.100 55.922 -0.822 RESID 27 (L): CB 43.500 43.500 43.235 0.265 RESID 28 (C): N 118.600 118.600 115.058 3.542 RESID 28 (C): HA 5.460 5.460 4.790 0.670 RESID 28 (C): CA 53.600 53.600 56.721 -3.121 RESID 29 (K): N 118.300 118.300 124.156 -5.856 RESID 29 (K): HA 3.820 3.820 4.441 -0.621 RESID 29 (K): CA 60.200 60.200 58.440 1.760 RESID 30 (K): N 116.900 116.900 120.534 -3.634 RESID 30 (K): HA 4.150 4.150 4.164 -0.014 RESID 30 (K): CA 58.700 58.700 59.029 -0.329 RESID 31 (T): N 123.600 123.600 116.340 7.260 RESID 31 (T): HA 3.800 3.800 4.059 -0.259 RESID 31 (T): CA 68.400 68.400 66.476 1.924 RESID 31 (T): CB 67.800 67.800 68.946 -1.146 RESID 32 (C): N 113.600 113.600 113.448 0.152 RESID 32 (C): HA 4.840 4.840 4.510 0.330 RESID 32 (C): CA 52.700 52.700 58.117 -5.417 RESID 32 (C): CB 35.500 35.500 26.843 8.657 RESID 33 (G): N 109.700 109.700 109.884 -0.184 RESID 33 (G): CA 46.700 46.700 46.047 0.653 RESID 34 (T): N 113.800 113.800 113.104 0.696 RESID 34 (T): HA 4.320 4.320 4.454 -0.134 RESID 34 (T): CA 62.600 62.600 62.066 0.534 RESID 34 (T): CB 68.100 68.100 70.153 -2.053 N HA C CA CB H RESID 4 (K): 3.916 0.007 ----- -0.422 -0.000 ----- RESID 5 (D): 2.328 -0.009 ----- 0.942 ----- ----- RESID 6 (Y): -0.435 0.097 ----- -0.854 -0.673 ----- RESID 7 (L): 0.608 0.125 ----- 0.092 -0.613 ----- RESID 8 (P): ----- -0.052 ----- -0.100 ----- ----- RESID 9 (K): 3.032 0.055 ----- 3.325 ----- ----- RESID 10 (S): -1.785 -0.320 ----- -1.428 -0.967 ----- RESID 11 (E): -2.985 0.108 ----- -0.671 ----- ----- RESID 12 (C): 2.106 0.232 ----- -5.791 11.030 ----- RESID 13 (T): -9.355 -0.297 ----- -1.397 -0.653 ----- RESID 14 (Q): -2.207 -0.404 ----- 0.348 ----- ----- RESID 15 (F): -1.117 -0.063 ----- -0.421 0.715 ----- RESID 16 (R): 1.079 -0.377 ----- 0.926 ----- ----- RESID 17 (C): 0.069 -0.149 ----- -3.990 10.293 ----- RESID 18 (R): -4.338 -0.178 ----- -0.527 ----- ----- RESID 19 (T): -4.091 -0.077 ----- -1.346 1.815 ----- RESID 20 (S): -3.710 0.408 ----- -1.990 1.274 ----- RESID 21 (M): -0.716 0.181 ----- -1.846 -0.180 ----- RESID 22 (K): 0.717 0.133 ----- -0.256 ----- ----- RESID 23 (Y): 0.962 -0.081 ----- -1.225 ----- ----- RESID 24 (R): -0.837 0.049 ----- 0.796 ----- ----- RESID 25 (L): -5.922 0.045 ----- 0.105 1.743 ----- RESID 26 (N): -3.323 0.714 ----- -0.677 ----- ----- RESID 27 (L): -1.990 0.170 ----- -0.822 0.265 ----- RESID 28 (C): 3.542 0.670 ----- -3.121 ----- ----- RESID 29 (K): -5.856 -0.621 ----- 1.760 ----- ----- RESID 30 (K): -3.634 -0.014 ----- -0.329 ----- ----- RESID 31 (T): 7.260 -0.259 ----- 1.924 -1.146 ----- RESID 32 (C): 0.152 0.330 ----- -5.417 8.657 ----- RESID 33 (G): -0.184 ----- ----- 0.653 ----- ----- RESID 34 (T): 0.696 -0.134 ----- 0.534 -2.053 ----- DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 30 Average Difference: 0.867 +/- 3.397 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 32 Average Difference: -0.037 +/- 0.301 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: 2.129 ppm Count: 32 Average Difference: 0.795 +/- 2.007 ppm DATA CS_STAT_INFO CB RMS: 4.464 ppm Count: 16 Average Difference: -1.844 +/- 4.199 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 5.059 -0.309 RESID 3 (C): CA 55.000 55.000 57.674 -2.674 RESID 4 (K): N 124.800 124.800 120.800 4.000 RESID 4 (K): HA 4.520 4.520 4.550 -0.030 RESID 4 (K): CA 54.800 54.800 55.478 -0.678 RESID 4 (K): CB 35.300 35.300 35.027 0.273 RESID 5 (D): N 120.600 120.600 118.658 1.942 RESID 5 (D): HA 4.960 4.960 4.946 0.014 RESID 5 (D): CA 54.200 54.200 53.409 0.791 RESID 6 (Y): N 120.400 120.400 121.067 -0.667 RESID 6 (Y): HA 4.670 4.670 4.658 0.012 RESID 6 (Y): CA 58.200 58.200 58.327 -0.127 RESID 6 (Y): CB 39.100 39.100 39.791 -0.691 RESID 7 (L): N 118.800 118.800 118.494 0.306 RESID 7 (L): HA 4.850 4.850 4.746 0.104 RESID 7 (L): CA 51.800 51.800 51.747 0.053 RESID 7 (L): CB 43.500 43.500 45.142 -1.642 RESID 8 (P): HA 4.480 4.480 4.823 -0.343 RESID 8 (P): CA 62.300 62.300 61.895 0.405 RESID 9 (K): N 122.700 122.700 118.817 3.883 RESID 9 (K): HA 4.060 4.060 3.970 0.090 RESID 9 (K): CA 62.700 62.700 59.805 2.895 RESID 10 (S): N 111.000 111.000 112.063 -1.063 RESID 10 (S): HA 4.030 4.030 4.360 -0.330 RESID 10 (S): CA 59.300 59.300 59.598 -0.298 RESID 10 (S): CB 62.100 62.100 62.896 -0.796 RESID 11 (E): N 117.800 117.800 120.041 -2.241 RESID 11 (E): HA 4.390 4.390 4.629 -0.239 RESID 11 (E): CA 58.100 58.100 57.847 0.253 RESID 12 (C): N 120.300 120.300 120.060 0.240 RESID 12 (C): HA 5.120 5.120 5.081 0.039 RESID 12 (C): CA 52.000 52.000 55.968 -3.968 RESID 12 (C): CB 37.500 37.500 26.213 11.287 RESID 13 (T): N 109.800 109.800 115.739 -5.939 RESID 13 (T): HA 4.490 4.490 4.643 -0.153 RESID 13 (T): CA 59.000 59.000 60.209 -1.209 RESID 13 (T): CB 70.900 70.900 71.596 -0.696 RESID 14 (Q): N 120.800 120.800 123.210 -2.410 RESID 14 (Q): HA 3.830 3.830 4.302 -0.472 RESID 14 (Q): CA 59.100 59.100 58.803 0.297 RESID 15 (F): N 118.300 118.300 119.752 -1.452 RESID 15 (F): HA 4.150 4.150 4.204 -0.054 RESID 15 (F): CA 61.300 61.300 61.560 -0.260 RESID 15 (F): CB 39.200 39.200 38.444 0.756 RESID 16 (R): N 121.000 121.000 119.945 1.055 RESID 16 (R): HA 3.590 3.590 3.877 -0.287 RESID 16 (R): CA 59.600 59.600 58.469 1.131 RESID 17 (C): N 115.200 115.200 117.120 -1.920 RESID 17 (C): HA 4.200 4.200 4.318 -0.118 RESID 17 (C): CA 56.500 56.500 61.809 -5.309 RESID 17 (C): CB 35.900 35.900 25.945 9.955 RESID 18 (R): N 114.500 114.500 118.404 -3.904 RESID 18 (R): HA 4.130 4.130 4.127 0.003 RESID 18 (R): CA 58.000 58.000 59.053 -1.053 RESID 19 (T): N 106.000 106.000 110.192 -4.192 RESID 19 (T): HA 4.310 4.310 4.381 -0.071 RESID 19 (T): CA 61.800 61.800 62.638 -0.838 RESID 19 (T): CB 71.200 71.200 69.907 1.293 RESID 20 (S): N 117.000 117.000 119.109 -2.109 RESID 20 (S): HA 5.060 5.060 4.712 0.348 RESID 20 (S): CA 56.100 56.100 58.261 -2.161 RESID 20 (S): CB 63.200 63.200 63.551 -0.351 RESID 21 (M): N 125.400 125.400 127.405 -2.005 RESID 21 (M): HA 4.150 4.150 4.209 -0.059 RESID 21 (M): CA 58.700 58.700 59.625 -0.925 RESID 21 (M): CB 32.300 32.300 32.844 -0.545 RESID 22 (K): N 119.500 119.500 119.092 0.408 RESID 22 (K): HA 4.110 4.110 4.002 0.108 RESID 22 (K): CA 59.200 59.200 58.978 0.222 RESID 23 (Y): N 118.900 118.900 117.105 1.795 RESID 23 (Y): HA 4.040 4.040 4.263 -0.223 RESID 23 (Y): CA 60.200 60.200 62.529 -2.329 RESID 24 (R): N 117.400 117.400 118.212 -0.812 RESID 24 (R): HA 4.070 4.070 4.133 -0.063 RESID 24 (R): CA 60.000 60.000 59.170 0.830 RESID 25 (L): N 110.600 110.600 116.227 -5.627 RESID 25 (L): HA 4.410 4.410 4.274 0.136 RESID 25 (L): CA 55.800 55.800 56.119 -0.319 RESID 25 (L): CB 42.700 42.700 40.840 1.860 RESID 26 (N): N 113.400 113.400 116.601 -3.201 RESID 26 (N): HA 5.100 5.100 4.463 0.637 RESID 26 (N): CA 55.100 55.100 55.208 -0.108 RESID 27 (L): N 117.000 117.000 119.032 -2.032 RESID 27 (L): HA 4.400 4.400 4.465 -0.065 RESID 27 (L): CA 55.100 55.100 55.945 -0.845 RESID 27 (L): CB 43.500 43.500 43.422 0.078 RESID 28 (C): N 118.600 118.600 115.435 3.165 RESID 28 (C): HA 5.460 5.460 4.839 0.621 RESID 28 (C): CA 53.600 53.600 57.031 -3.431 RESID 29 (K): N 118.300 118.300 124.252 -5.952 RESID 29 (K): HA 3.820 3.820 4.313 -0.493 RESID 29 (K): CA 60.200 60.200 58.458 1.742 RESID 30 (K): N 116.900 116.900 120.539 -3.639 RESID 30 (K): HA 4.150 4.150 4.132 0.018 RESID 30 (K): CA 58.700 58.700 59.010 -0.310 RESID 31 (T): N 123.600 123.600 116.707 6.893 RESID 31 (T): HA 3.800 3.800 4.066 -0.266 RESID 31 (T): CA 68.400 68.400 66.602 1.798 RESID 31 (T): CB 67.800 67.800 68.793 -0.993 RESID 32 (C): N 113.600 113.600 117.407 -3.807 RESID 32 (C): HA 4.840 4.840 4.339 0.501 RESID 32 (C): CA 52.700 52.700 58.911 -6.211 RESID 32 (C): CB 35.500 35.500 26.436 9.064 RESID 33 (G): N 109.700 109.700 108.719 0.981 RESID 33 (G): CA 46.700 46.700 46.053 0.647 RESID 34 (T): N 113.800 113.800 113.027 0.773 RESID 34 (T): HA 4.320 4.320 4.401 -0.081 RESID 34 (T): CA 62.600 62.600 62.354 0.246 RESID 34 (T): CB 68.100 68.100 69.897 -1.797 N HA C CA CB H RESID 4 (K): 4.000 -0.030 ----- -0.678 0.273 ----- RESID 5 (D): 1.942 0.014 ----- 0.791 ----- ----- RESID 6 (Y): -0.667 0.012 ----- -0.127 -0.691 ----- RESID 7 (L): 0.306 0.104 ----- 0.053 -1.642 ----- RESID 8 (P): ----- -0.343 ----- 0.405 ----- ----- RESID 9 (K): 3.883 0.090 ----- 2.895 ----- ----- RESID 10 (S): -1.063 -0.330 ----- -0.298 -0.796 ----- RESID 11 (E): -2.241 -0.239 ----- 0.253 ----- ----- RESID 12 (C): 0.240 0.039 ----- -3.968 11.287 ----- RESID 13 (T): -5.939 -0.153 ----- -1.209 -0.696 ----- RESID 14 (Q): -2.410 -0.472 ----- 0.297 ----- ----- RESID 15 (F): -1.452 -0.054 ----- -0.260 0.756 ----- RESID 16 (R): 1.055 -0.287 ----- 1.131 ----- ----- RESID 17 (C): -1.920 -0.118 ----- -5.309 9.955 ----- RESID 18 (R): -3.904 0.003 ----- -1.053 ----- ----- RESID 19 (T): -4.192 -0.071 ----- -0.838 1.293 ----- RESID 20 (S): -2.109 0.348 ----- -2.161 -0.351 ----- RESID 21 (M): -2.005 -0.059 ----- -0.925 -0.545 ----- RESID 22 (K): 0.408 0.108 ----- 0.222 ----- ----- RESID 23 (Y): 1.795 -0.223 ----- -2.329 ----- ----- RESID 24 (R): -0.812 -0.063 ----- 0.830 ----- ----- RESID 25 (L): -5.627 0.136 ----- -0.319 1.860 ----- RESID 26 (N): -3.201 0.637 ----- -0.108 ----- ----- RESID 27 (L): -2.032 -0.065 ----- -0.845 0.078 ----- RESID 28 (C): 3.165 0.621 ----- -3.431 ----- ----- RESID 29 (K): -5.952 -0.493 ----- 1.742 ----- ----- RESID 30 (K): -3.639 0.018 ----- -0.310 ----- ----- RESID 31 (T): 6.893 -0.266 ----- 1.798 -0.993 ----- RESID 32 (C): -3.807 0.501 ----- -6.211 9.064 ----- RESID 33 (G): 0.981 ----- ----- 0.647 ----- ----- RESID 34 (T): 0.773 -0.081 ----- 0.246 -1.797 ----- DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 30 Average Difference: 0.918 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 32 Average Difference: 0.020 +/- 0.282 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: 2.056 ppm Count: 32 Average Difference: 0.679 +/- 1.972 ppm DATA CS_STAT_INFO CB RMS: 4.496 ppm Count: 16 Average Difference: -1.691 +/- 4.302 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 5.038 -0.288 RESID 3 (C): CA 55.000 55.000 57.657 -2.657 RESID 4 (K): N 124.800 124.800 120.483 4.317 RESID 4 (K): HA 4.520 4.520 4.526 -0.006 RESID 4 (K): CA 54.800 54.800 55.427 -0.627 RESID 4 (K): CB 35.300 35.300 35.205 0.095 RESID 5 (D): N 120.600 120.600 118.550 2.050 RESID 5 (D): HA 4.960 4.960 4.971 -0.011 RESID 5 (D): CA 54.200 54.200 53.316 0.884 RESID 6 (Y): N 120.400 120.400 121.164 -0.764 RESID 6 (Y): HA 4.670 4.670 4.628 0.042 RESID 6 (Y): CA 58.200 58.200 58.479 -0.279 RESID 6 (Y): CB 39.100 39.100 39.720 -0.620 RESID 7 (L): N 118.800 118.800 118.282 0.518 RESID 7 (L): HA 4.850 4.850 4.726 0.124 RESID 7 (L): CA 51.800 51.800 51.918 -0.118 RESID 7 (L): CB 43.500 43.500 44.660 -1.160 RESID 8 (P): HA 4.480 4.480 4.804 -0.324 RESID 8 (P): CA 62.300 62.300 61.865 0.435 RESID 9 (K): N 122.700 122.700 119.165 3.535 RESID 9 (K): HA 4.060 4.060 3.996 0.064 RESID 9 (K): CA 62.700 62.700 59.691 3.009 RESID 10 (S): N 111.000 111.000 112.653 -1.653 RESID 10 (S): HA 4.030 4.030 4.404 -0.374 RESID 10 (S): CA 59.300 59.300 59.975 -0.675 RESID 10 (S): CB 62.100 62.100 62.895 -0.795 RESID 11 (E): N 117.800 117.800 119.533 -1.733 RESID 11 (E): HA 4.390 4.390 4.592 -0.202 RESID 11 (E): CA 58.100 58.100 57.635 0.465 RESID 12 (C): N 120.300 120.300 117.822 2.478 RESID 12 (C): HA 5.120 5.120 4.970 0.150 RESID 12 (C): CA 52.000 52.000 56.375 -4.375 RESID 12 (C): CB 37.500 37.500 25.837 11.663 RESID 13 (T): N 109.800 109.800 115.479 -5.679 RESID 13 (T): HA 4.490 4.490 4.714 -0.224 RESID 13 (T): CA 59.000 59.000 60.119 -1.119 RESID 13 (T): CB 70.900 70.900 71.850 -0.950 RESID 14 (Q): N 120.800 120.800 122.638 -1.838 RESID 14 (Q): HA 3.830 3.830 4.293 -0.463 RESID 14 (Q): CA 59.100 59.100 58.665 0.435 RESID 15 (F): N 118.300 118.300 119.743 -1.443 RESID 15 (F): HA 4.150 4.150 4.210 -0.060 RESID 15 (F): CA 61.300 61.300 61.560 -0.260 RESID 15 (F): CB 39.200 39.200 38.438 0.762 RESID 16 (R): N 121.000 121.000 119.128 1.872 RESID 16 (R): HA 3.590 3.590 3.834 -0.244 RESID 16 (R): CA 59.600 59.600 58.793 0.807 RESID 17 (C): N 115.200 115.200 117.151 -1.951 RESID 17 (C): HA 4.200 4.200 4.345 -0.145 RESID 17 (C): CA 56.500 56.500 61.525 -5.025 RESID 17 (C): CB 35.900 35.900 25.850 10.050 RESID 18 (R): N 114.500 114.500 118.601 -4.101 RESID 18 (R): HA 4.130 4.130 4.149 -0.019 RESID 18 (R): CA 58.000 58.000 58.763 -0.763 RESID 19 (T): N 106.000 106.000 110.067 -4.067 RESID 19 (T): HA 4.310 4.310 4.332 -0.022 RESID 19 (T): CA 61.800 61.800 62.847 -1.047 RESID 19 (T): CB 71.200 71.200 69.941 1.259 RESID 20 (S): N 117.000 117.000 117.478 -0.478 RESID 20 (S): HA 5.060 5.060 4.663 0.397 RESID 20 (S): CA 56.100 56.100 57.322 -1.222 RESID 20 (S): CB 63.200 63.200 63.684 -0.484 RESID 21 (M): N 125.400 125.400 128.747 -3.347 RESID 21 (M): HA 4.150 4.150 4.206 -0.056 RESID 21 (M): CA 58.700 58.700 59.590 -0.890 RESID 21 (M): CB 32.300 32.300 32.735 -0.435 RESID 22 (K): N 119.500 119.500 119.114 0.386 RESID 22 (K): HA 4.110 4.110 3.931 0.179 RESID 22 (K): CA 59.200 59.200 59.634 -0.434 RESID 23 (Y): N 118.900 118.900 117.269 1.631 RESID 23 (Y): HA 4.040 4.040 4.153 -0.113 RESID 23 (Y): CA 60.200 60.200 61.809 -1.609 RESID 24 (R): N 117.400 117.400 118.248 -0.848 RESID 24 (R): HA 4.070 4.070 4.042 0.028 RESID 24 (R): CA 60.000 60.000 59.279 0.722 RESID 25 (L): N 110.600 110.600 116.477 -5.877 RESID 25 (L): HA 4.410 4.410 4.286 0.124 RESID 25 (L): CA 55.800 55.800 56.177 -0.377 RESID 25 (L): CB 42.700 42.700 40.778 1.923 RESID 26 (N): N 113.400 113.400 116.020 -2.620 RESID 26 (N): HA 5.100 5.100 4.412 0.688 RESID 26 (N): CA 55.100 55.100 55.444 -0.344 RESID 27 (L): N 117.000 117.000 119.477 -2.477 RESID 27 (L): HA 4.400 4.400 4.270 0.130 RESID 27 (L): CA 55.100 55.100 55.376 -0.276 RESID 27 (L): CB 43.500 43.500 43.175 0.325 RESID 28 (C): N 118.600 118.600 115.272 3.328 RESID 28 (C): HA 5.460 5.460 4.757 0.703 RESID 28 (C): CA 53.600 53.600 56.927 -3.327 RESID 29 (K): N 118.300 118.300 123.638 -5.338 RESID 29 (K): HA 3.820 3.820 4.390 -0.570 RESID 29 (K): CA 60.200 60.200 58.812 1.388 RESID 30 (K): N 116.900 116.900 120.622 -3.722 RESID 30 (K): HA 4.150 4.150 4.156 -0.006 RESID 30 (K): CA 58.700 58.700 58.984 -0.284 RESID 31 (T): N 123.600 123.600 116.778 6.822 RESID 31 (T): HA 3.800 3.800 4.049 -0.249 RESID 31 (T): CA 68.400 68.400 66.280 2.120 RESID 31 (T): CB 67.800 67.800 68.899 -1.099 RESID 32 (C): N 113.600 113.600 117.410 -3.810 RESID 32 (C): HA 4.840 4.840 4.338 0.502 RESID 32 (C): CA 52.700 52.700 58.992 -6.292 RESID 32 (C): CB 35.500 35.500 26.212 9.288 RESID 33 (G): N 109.700 109.700 108.683 1.017 RESID 33 (G): CA 46.700 46.700 45.980 0.721 RESID 34 (T): N 113.800 113.800 112.942 0.858 RESID 34 (T): HA 4.320 4.320 4.441 -0.121 RESID 34 (T): CA 62.600 62.600 61.015 1.585 RESID 34 (T): CB 68.100 68.100 69.856 -1.756 N HA C CA CB H RESID 4 (K): 4.317 -0.006 ----- -0.627 0.095 ----- RESID 5 (D): 2.050 -0.011 ----- 0.884 ----- ----- RESID 6 (Y): -0.764 0.042 ----- -0.279 -0.620 ----- RESID 7 (L): 0.518 0.124 ----- -0.118 -1.160 ----- RESID 8 (P): ----- -0.324 ----- 0.435 ----- ----- RESID 9 (K): 3.535 0.064 ----- 3.009 ----- ----- RESID 10 (S): -1.653 -0.374 ----- -0.675 -0.795 ----- RESID 11 (E): -1.733 -0.202 ----- 0.465 ----- ----- RESID 12 (C): 2.478 0.150 ----- -4.375 11.663 ----- RESID 13 (T): -5.679 -0.224 ----- -1.119 -0.950 ----- RESID 14 (Q): -1.838 -0.463 ----- 0.435 ----- ----- RESID 15 (F): -1.443 -0.060 ----- -0.260 0.762 ----- RESID 16 (R): 1.872 -0.244 ----- 0.807 ----- ----- RESID 17 (C): -1.951 -0.145 ----- -5.025 10.050 ----- RESID 18 (R): -4.101 -0.019 ----- -0.763 ----- ----- RESID 19 (T): -4.067 -0.022 ----- -1.047 1.259 ----- RESID 20 (S): -0.478 0.397 ----- -1.222 -0.484 ----- RESID 21 (M): -3.347 -0.056 ----- -0.890 -0.435 ----- RESID 22 (K): 0.386 0.179 ----- -0.434 ----- ----- RESID 23 (Y): 1.631 -0.113 ----- -1.609 ----- ----- RESID 24 (R): -0.848 0.028 ----- 0.722 ----- ----- RESID 25 (L): -5.877 0.124 ----- -0.377 1.923 ----- RESID 26 (N): -2.620 0.688 ----- -0.344 ----- ----- RESID 27 (L): -2.477 0.130 ----- -0.276 0.325 ----- RESID 28 (C): 3.328 0.703 ----- -3.327 ----- ----- RESID 29 (K): -5.338 -0.570 ----- 1.388 ----- ----- RESID 30 (K): -3.722 -0.006 ----- -0.284 ----- ----- RESID 31 (T): 6.822 -0.249 ----- 2.120 -1.099 ----- RESID 32 (C): -3.810 0.502 ----- -6.292 9.288 ----- RESID 33 (G): 1.017 ----- ----- 0.721 ----- ----- RESID 34 (T): 0.858 -0.121 ----- 1.585 -1.756 ----- DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 30 Average Difference: 0.764 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 32 Average Difference: -0.002 +/- 0.301 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: 2.035 ppm Count: 32 Average Difference: 0.607 +/- 1.974 ppm DATA CS_STAT_INFO CB RMS: 4.591 ppm Count: 16 Average Difference: -1.754 +/- 4.382 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.429 0.321 RESID 3 (C): CA 55.000 55.000 59.190 -4.190 RESID 4 (K): N 124.800 124.800 123.991 0.809 RESID 4 (K): HA 4.520 4.520 4.620 -0.101 RESID 4 (K): CA 54.800 54.800 55.009 -0.209 RESID 4 (K): CB 35.300 35.300 36.627 -1.327 RESID 5 (D): N 120.600 120.600 118.213 2.387 RESID 5 (D): HA 4.960 4.960 4.944 0.016 RESID 5 (D): CA 54.200 54.200 53.496 0.704 RESID 6 (Y): N 120.400 120.400 122.239 -1.839 RESID 6 (Y): HA 4.670 4.670 4.528 0.142 RESID 6 (Y): CA 58.200 58.200 59.577 -1.377 RESID 6 (Y): CB 39.100 39.100 39.628 -0.528 RESID 7 (L): N 118.800 118.800 118.218 0.582 RESID 7 (L): HA 4.850 4.850 4.819 0.031 RESID 7 (L): CA 51.800 51.800 51.511 0.289 RESID 7 (L): CB 43.500 43.500 45.012 -1.512 RESID 8 (P): HA 4.480 4.480 4.675 -0.195 RESID 8 (P): CA 62.300 62.300 61.825 0.474 RESID 9 (K): N 122.700 122.700 119.165 3.535 RESID 9 (K): HA 4.060 4.060 3.987 0.073 RESID 9 (K): CA 62.700 62.700 59.412 3.288 RESID 10 (S): N 111.000 111.000 113.038 -2.038 RESID 10 (S): HA 4.030 4.030 4.457 -0.427 RESID 10 (S): CA 59.300 59.300 60.183 -0.883 RESID 10 (S): CB 62.100 62.100 63.081 -0.981 RESID 11 (E): N 117.800 117.800 120.487 -2.687 RESID 11 (E): HA 4.390 4.390 4.492 -0.102 RESID 11 (E): CA 58.100 58.100 57.538 0.562 RESID 12 (C): N 120.300 120.300 120.098 0.202 RESID 12 (C): HA 5.120 5.120 4.845 0.275 RESID 12 (C): CA 52.000 52.000 58.271 -6.271 RESID 12 (C): CB 37.500 37.500 26.479 11.021 RESID 13 (T): N 109.800 109.800 118.345 -8.545 RESID 13 (T): HA 4.490 4.490 4.791 -0.301 RESID 13 (T): CA 59.000 59.000 60.497 -1.497 RESID 13 (T): CB 70.900 70.900 71.373 -0.473 RESID 14 (Q): N 120.800 120.800 123.074 -2.274 RESID 14 (Q): HA 3.830 3.830 4.236 -0.406 RESID 14 (Q): CA 59.100 59.100 59.812 -0.712 RESID 15 (F): N 118.300 118.300 118.646 -0.346 RESID 15 (F): HA 4.150 4.150 4.216 -0.066 RESID 15 (F): CA 61.300 61.300 61.575 -0.275 RESID 15 (F): CB 39.200 39.200 38.603 0.597 RESID 16 (R): N 121.000 121.000 120.028 0.972 RESID 16 (R): HA 3.590 3.590 3.990 -0.400 RESID 16 (R): CA 59.600 59.600 58.431 1.169 RESID 17 (C): N 115.200 115.200 115.526 -0.326 RESID 17 (C): HA 4.200 4.200 4.336 -0.136 RESID 17 (C): CA 56.500 56.500 60.383 -3.883 RESID 17 (C): CB 35.900 35.900 25.797 10.103 RESID 18 (R): N 114.500 114.500 118.739 -4.239 RESID 18 (R): HA 4.130 4.130 4.309 -0.179 RESID 18 (R): CA 58.000 58.000 58.175 -0.175 RESID 19 (T): N 106.000 106.000 110.640 -4.640 RESID 19 (T): HA 4.310 4.310 4.350 -0.040 RESID 19 (T): CA 61.800 61.800 63.107 -1.307 RESID 19 (T): CB 71.200 71.200 69.756 1.444 RESID 20 (S): N 117.000 117.000 120.944 -3.944 RESID 20 (S): HA 5.060 5.060 4.625 0.435 RESID 20 (S): CA 56.100 56.100 58.584 -2.484 RESID 20 (S): CB 63.200 63.200 62.253 0.947 RESID 21 (M): N 125.400 125.400 126.290 -0.890 RESID 21 (M): HA 4.150 4.150 3.970 0.180 RESID 21 (M): CA 58.700 58.700 60.441 -1.741 RESID 21 (M): CB 32.300 32.300 32.400 -0.100 RESID 22 (K): N 119.500 119.500 118.822 0.678 RESID 22 (K): HA 4.110 4.110 3.953 0.157 RESID 22 (K): CA 59.200 59.200 59.788 -0.588 RESID 23 (Y): N 118.900 118.900 117.935 0.965 RESID 23 (Y): HA 4.040 4.040 4.147 -0.107 RESID 23 (Y): CA 60.200 60.200 61.576 -1.376 RESID 24 (R): N 117.400 117.400 118.343 -0.943 RESID 24 (R): HA 4.070 4.070 4.029 0.041 RESID 24 (R): CA 60.000 60.000 59.267 0.733 RESID 25 (L): N 110.600 110.600 116.373 -5.773 RESID 25 (L): HA 4.410 4.410 4.324 0.086 RESID 25 (L): CA 55.800 55.800 55.730 0.070 RESID 25 (L): CB 42.700 42.700 40.990 1.710 RESID 26 (N): N 113.400 113.400 116.435 -3.035 RESID 26 (N): HA 5.100 5.100 4.449 0.651 RESID 26 (N): CA 55.100 55.100 55.589 -0.489 RESID 27 (L): N 117.000 117.000 118.686 -1.686 RESID 27 (L): HA 4.400 4.400 4.254 0.146 RESID 27 (L): CA 55.100 55.100 55.672 -0.572 RESID 27 (L): CB 43.500 43.500 43.729 -0.229 RESID 28 (C): N 118.600 118.600 115.701 2.899 RESID 28 (C): HA 5.460 5.460 4.744 0.716 RESID 28 (C): CA 53.600 53.600 56.992 -3.392 RESID 29 (K): N 118.300 118.300 124.257 -5.957 RESID 29 (K): HA 3.820 3.820 4.423 -0.603 RESID 29 (K): CA 60.200 60.200 58.415 1.785 RESID 30 (K): N 116.900 116.900 120.859 -3.959 RESID 30 (K): HA 4.150 4.150 4.097 0.053 RESID 30 (K): CA 58.700 58.700 59.120 -0.420 RESID 31 (T): N 123.600 123.600 115.945 7.655 RESID 31 (T): HA 3.800 3.800 4.041 -0.241 RESID 31 (T): CA 68.400 68.400 66.038 2.361 RESID 31 (T): CB 67.800 67.800 68.964 -1.164 RESID 32 (C): N 113.600 113.600 114.288 -0.688 RESID 32 (C): HA 4.840 4.840 4.536 0.304 RESID 32 (C): CA 52.700 52.700 58.026 -5.326 RESID 32 (C): CB 35.500 35.500 27.049 8.451 RESID 33 (G): N 109.700 109.700 110.042 -0.342 RESID 33 (G): CA 46.700 46.700 46.029 0.672 RESID 34 (T): N 113.800 113.800 113.295 0.505 RESID 34 (T): HA 4.320 4.320 4.336 -0.016 RESID 34 (T): CA 62.600 62.600 62.545 0.054 RESID 34 (T): CB 68.100 68.100 69.940 -1.840 N HA C CA CB H RESID 4 (K): 0.809 -0.101 ----- -0.209 -1.327 ----- RESID 5 (D): 2.387 0.016 ----- 0.704 ----- ----- RESID 6 (Y): -1.839 0.142 ----- -1.377 -0.528 ----- RESID 7 (L): 0.582 0.031 ----- 0.289 -1.512 ----- RESID 8 (P): ----- -0.195 ----- 0.474 ----- ----- RESID 9 (K): 3.535 0.073 ----- 3.288 ----- ----- RESID 10 (S): -2.038 -0.427 ----- -0.883 -0.981 ----- RESID 11 (E): -2.687 -0.102 ----- 0.562 ----- ----- RESID 12 (C): 0.202 0.275 ----- -6.271 11.021 ----- RESID 13 (T): -8.545 -0.301 ----- -1.497 -0.473 ----- RESID 14 (Q): -2.274 -0.406 ----- -0.712 ----- ----- RESID 15 (F): -0.346 -0.066 ----- -0.275 0.597 ----- RESID 16 (R): 0.972 -0.400 ----- 1.169 ----- ----- RESID 17 (C): -0.326 -0.136 ----- -3.883 10.103 ----- RESID 18 (R): -4.239 -0.179 ----- -0.175 ----- ----- RESID 19 (T): -4.640 -0.040 ----- -1.307 1.444 ----- RESID 20 (S): -3.944 0.435 ----- -2.484 0.947 ----- RESID 21 (M): -0.890 0.180 ----- -1.741 -0.100 ----- RESID 22 (K): 0.678 0.157 ----- -0.588 ----- ----- RESID 23 (Y): 0.965 -0.107 ----- -1.376 ----- ----- RESID 24 (R): -0.943 0.041 ----- 0.733 ----- ----- RESID 25 (L): -5.773 0.086 ----- 0.070 1.710 ----- RESID 26 (N): -3.035 0.651 ----- -0.489 ----- ----- RESID 27 (L): -1.686 0.146 ----- -0.572 -0.229 ----- RESID 28 (C): 2.899 0.716 ----- -3.392 ----- ----- RESID 29 (K): -5.957 -0.603 ----- 1.785 ----- ----- RESID 30 (K): -3.959 0.053 ----- -0.420 ----- ----- RESID 31 (T): 7.655 -0.241 ----- 2.361 -1.164 ----- RESID 32 (C): -0.688 0.304 ----- -5.326 8.451 ----- RESID 33 (G): -0.342 ----- ----- 0.672 ----- ----- RESID 34 (T): 0.505 -0.016 ----- 0.054 -1.840 ----- DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 30 Average Difference: 1.099 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 32 Average Difference: -0.021 +/- 0.299 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: 2.196 ppm Count: 32 Average Difference: 0.781 +/- 2.085 ppm DATA CS_STAT_INFO CB RMS: 4.413 ppm Count: 16 Average Difference: -1.632 +/- 4.234 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.750 4.750 4.865 -0.115 RESID 3 (C): CA 55.000 55.000 58.412 -3.412 RESID 4 (K): N 124.800 124.800 124.314 0.486 RESID 4 (K): HA 4.520 4.520 4.591 -0.071 RESID 4 (K): CA 54.800 54.800 55.449 -0.649 RESID 4 (K): CB 35.300 35.300 35.880 -0.580 RESID 5 (D): N 120.600 120.600 118.777 1.823 RESID 5 (D): HA 4.960 4.960 4.973 -0.013 RESID 5 (D): CA 54.200 54.200 53.304 0.895 RESID 6 (Y): N 120.400 120.400 120.888 -0.488 RESID 6 (Y): HA 4.670 4.670 4.618 0.052 RESID 6 (Y): CA 58.200 58.200 58.479 -0.279 RESID 6 (Y): CB 39.100 39.100 39.511 -0.411 RESID 7 (L): N 118.800 118.800 118.369 0.431 RESID 7 (L): HA 4.850 4.850 4.728 0.122 RESID 7 (L): CA 51.800 51.800 51.846 -0.046 RESID 7 (L): CB 43.500 43.500 44.712 -1.212 RESID 8 (P): HA 4.480 4.480 4.773 -0.293 RESID 8 (P): CA 62.300 62.300 61.813 0.487 RESID 9 (K): N 122.700 122.700 119.055 3.645 RESID 9 (K): HA 4.060 4.060 4.006 0.054 RESID 9 (K): CA 62.700 62.700 59.485 3.215 RESID 10 (S): N 111.000 111.000 111.480 -0.480 RESID 10 (S): HA 4.030 4.030 4.467 -0.437 RESID 10 (S): CA 59.300 59.300 59.567 -0.267 RESID 10 (S): CB 62.100 62.100 62.845 -0.745 RESID 11 (E): N 117.800 117.800 120.032 -2.232 RESID 11 (E): HA 4.390 4.390 4.568 -0.178 RESID 11 (E): CA 58.100 58.100 57.634 0.466 RESID 12 (C): N 120.300 120.300 119.479 0.821 RESID 12 (C): HA 5.120 5.120 4.917 0.203 RESID 12 (C): CA 52.000 52.000 56.476 -4.476 RESID 12 (C): CB 37.500 37.500 25.536 11.964 RESID 13 (T): N 109.800 109.800 115.070 -5.270 RESID 13 (T): HA 4.490 4.490 4.722 -0.232 RESID 13 (T): CA 59.000 59.000 60.303 -1.302 RESID 13 (T): CB 70.900 70.900 71.634 -0.734 RESID 14 (Q): N 120.800 120.800 122.605 -1.805 RESID 14 (Q): HA 3.830 3.830 4.363 -0.533 RESID 14 (Q): CA 59.100 59.100 59.745 -0.645 RESID 15 (F): N 118.300 118.300 118.198 0.102 RESID 15 (F): HA 4.150 4.150 4.299 -0.149 RESID 15 (F): CA 61.300 61.300 60.685 0.615 RESID 15 (F): CB 39.200 39.200 38.626 0.574 RESID 16 (R): N 121.000 121.000 119.245 1.755 RESID 16 (R): HA 3.590 3.590 4.070 -0.480 RESID 16 (R): CA 59.600 59.600 58.291 1.309 RESID 17 (C): N 115.200 115.200 117.299 -2.099 RESID 17 (C): HA 4.200 4.200 4.405 -0.205 RESID 17 (C): CA 56.500 56.500 62.017 -5.517 RESID 17 (C): CB 35.900 35.900 26.034 9.866 RESID 18 (R): N 114.500 114.500 118.160 -3.660 RESID 18 (R): HA 4.130 4.130 4.186 -0.056 RESID 18 (R): CA 58.000 58.000 58.849 -0.849 RESID 19 (T): N 106.000 106.000 109.632 -3.632 RESID 19 (T): HA 4.310 4.310 4.374 -0.064 RESID 19 (T): CA 61.800 61.800 62.210 -0.410 RESID 19 (T): CB 71.200 71.200 69.397 1.804 RESID 20 (S): N 117.000 117.000 118.073 -1.073 RESID 20 (S): HA 5.060 5.060 4.749 0.311 RESID 20 (S): CA 56.100 56.100 57.577 -1.477 RESID 20 (S): CB 63.200 63.200 64.194 -0.994 RESID 21 (M): N 125.400 125.400 127.314 -1.914 RESID 21 (M): HA 4.150 4.150 4.196 -0.046 RESID 21 (M): CA 58.700 58.700 59.512 -0.812 RESID 21 (M): CB 32.300 32.300 32.870 -0.570 RESID 22 (K): N 119.500 119.500 118.931 0.569 RESID 22 (K): HA 4.110 4.110 3.997 0.113 RESID 22 (K): CA 59.200 59.200 58.927 0.273 RESID 23 (Y): N 118.900 118.900 116.241 2.659 RESID 23 (Y): HA 4.040 4.040 4.333 -0.293 RESID 23 (Y): CA 60.200 60.200 61.932 -1.732 RESID 24 (R): N 117.400 117.400 118.995 -1.595 RESID 24 (R): HA 4.070 4.070 4.180 -0.110 RESID 24 (R): CA 60.000 60.000 59.310 0.689 RESID 25 (L): N 110.600 110.600 116.477 -5.877 RESID 25 (L): HA 4.410 4.410 4.278 0.132 RESID 25 (L): CA 55.800 55.800 55.635 0.165 RESID 25 (L): CB 42.700 42.700 40.965 1.735 RESID 26 (N): N 113.400 113.400 116.542 -3.142 RESID 26 (N): HA 5.100 5.100 4.357 0.743 RESID 26 (N): CA 55.100 55.100 55.483 -0.383 RESID 27 (L): N 117.000 117.000 118.587 -1.587 RESID 27 (L): HA 4.400 4.400 4.501 -0.101 RESID 27 (L): CA 55.100 55.100 55.509 -0.409 RESID 27 (L): CB 43.500 43.500 43.336 0.164 RESID 28 (C): N 118.600 118.600 116.910 1.690 RESID 28 (C): HA 5.460 5.460 4.788 0.672 RESID 28 (C): CA 53.600 53.600 57.752 -4.152 RESID 29 (K): N 118.300 118.300 124.312 -6.012 RESID 29 (K): HA 3.820 3.820 4.317 -0.497 RESID 29 (K): CA 60.200 60.200 58.953 1.247 RESID 30 (K): N 116.900 116.900 120.861 -3.961 RESID 30 (K): HA 4.150 4.150 4.157 -0.007 RESID 30 (K): CA 58.700 58.700 59.096 -0.396 RESID 31 (T): N 123.600 123.600 117.471 6.129 RESID 31 (T): HA 3.800 3.800 4.006 -0.206 RESID 31 (T): CA 68.400 68.400 66.936 1.464 RESID 31 (T): CB 67.800 67.800 68.793 -0.993 RESID 32 (C): N 113.600 113.600 117.321 -3.721 RESID 32 (C): HA 4.840 4.840 4.298 0.542 RESID 32 (C): CA 52.700 52.700 59.127 -6.427 RESID 32 (C): CB 35.500 35.500 26.215 9.285 RESID 33 (G): N 109.700 109.700 108.573 1.127 RESID 33 (G): CA 46.700 46.700 45.973 0.727 RESID 34 (T): N 113.800 113.800 112.565 1.235 RESID 34 (T): HA 4.320 4.320 4.430 -0.110 RESID 34 (T): CA 62.600 62.600 61.377 1.223 RESID 34 (T): CB 68.100 68.100 70.008 -1.908 N HA C CA CB H RESID 4 (K): 0.486 -0.071 ----- -0.649 -0.580 ----- RESID 5 (D): 1.823 -0.013 ----- 0.895 ----- ----- RESID 6 (Y): -0.488 0.052 ----- -0.279 -0.411 ----- RESID 7 (L): 0.431 0.122 ----- -0.046 -1.212 ----- RESID 8 (P): ----- -0.293 ----- 0.487 ----- ----- RESID 9 (K): 3.645 0.054 ----- 3.215 ----- ----- RESID 10 (S): -0.480 -0.437 ----- -0.267 -0.745 ----- RESID 11 (E): -2.232 -0.178 ----- 0.466 ----- ----- RESID 12 (C): 0.821 0.203 ----- -4.476 11.964 ----- RESID 13 (T): -5.270 -0.232 ----- -1.302 -0.734 ----- RESID 14 (Q): -1.805 -0.533 ----- -0.645 ----- ----- RESID 15 (F): 0.102 -0.149 ----- 0.615 0.574 ----- RESID 16 (R): 1.755 -0.480 ----- 1.309 ----- ----- RESID 17 (C): -2.099 -0.205 ----- -5.517 9.866 ----- RESID 18 (R): -3.660 -0.056 ----- -0.849 ----- ----- RESID 19 (T): -3.632 -0.064 ----- -0.410 1.804 ----- RESID 20 (S): -1.073 0.311 ----- -1.477 -0.994 ----- RESID 21 (M): -1.914 -0.046 ----- -0.812 -0.570 ----- RESID 22 (K): 0.569 0.113 ----- 0.273 ----- ----- RESID 23 (Y): 2.659 -0.293 ----- -1.732 ----- ----- RESID 24 (R): -1.595 -0.110 ----- 0.689 ----- ----- RESID 25 (L): -5.877 0.132 ----- 0.165 1.735 ----- RESID 26 (N): -3.142 0.743 ----- -0.383 ----- ----- RESID 27 (L): -1.587 -0.101 ----- -0.409 0.164 ----- RESID 28 (C): 1.690 0.672 ----- -4.152 ----- ----- RESID 29 (K): -6.012 -0.497 ----- 1.247 ----- ----- RESID 30 (K): -3.961 -0.007 ----- -0.396 ----- ----- RESID 31 (T): 6.129 -0.206 ----- 1.464 -0.993 ----- RESID 32 (C): -3.721 0.542 ----- -6.427 9.285 ----- RESID 33 (G): 1.127 ----- ----- 0.727 ----- ----- RESID 34 (T): 1.235 -0.110 ----- 1.223 -1.908 ----- DATA CS_STAT_INFO N RMS: 2.937 ppm Count: 30 Average Difference: 0.869 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 32 Average Difference: 0.026 +/- 0.313 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: 2.169 ppm Count: 32 Average Difference: 0.652 +/- 2.102 ppm DATA CS_STAT_INFO CB RMS: 4.626 ppm Count: 16 Average Difference: -1.703 +/- 4.442 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm