For BMRB entry 19009: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 120.400 120.400 123.746 -3.346 RESID 2 (A): C 175.200 175.200 177.469 -2.269 RESID 2 (A): CA 50.100 50.100 52.187 -2.087 RESID 2 (A): CB 24.140 24.140 19.471 4.669 RESID 3 (E): N 120.100 120.100 122.561 -2.461 RESID 3 (E): C 173.200 173.200 175.711 -2.511 RESID 3 (E): CA 54.420 54.420 55.787 -1.367 RESID 3 (E): CB 33.660 33.660 30.703 2.957 RESID 4 (F): N 125.600 125.600 122.778 2.822 RESID 4 (F): C 173.300 173.300 176.391 -3.091 RESID 4 (F): CA 56.590 56.590 57.903 -1.312 RESID 4 (F): CB 40.770 40.770 39.684 1.086 RESID 5 (R): N 124.600 124.600 120.917 3.683 RESID 5 (R): C 173.400 173.400 175.813 -2.413 RESID 5 (R): CA 54.190 54.190 56.040 -1.850 RESID 5 (R): CB 32.600 32.600 30.348 2.252 RESID 6 (H): N 124.700 124.700 123.013 1.687 RESID 6 (H): C 171.700 171.700 174.530 -2.830 RESID 6 (H): CA 50.570 50.570 55.346 -4.776 RESID 6 (H): CB 31.450 31.450 30.796 0.654 RESID 7 (D): N 129.400 129.400 125.981 3.419 RESID 7 (D): C 173.600 173.600 174.757 -1.157 RESID 7 (D): CA 51.940 51.940 54.691 -2.751 RESID 7 (D): CB 42.340 42.340 41.633 0.707 RESID 8 (S): N 115.700 115.700 115.901 -0.201 RESID 8 (S): C 175.100 175.100 173.734 1.366 RESID 8 (S): CA 54.660 54.660 57.749 -3.090 RESID 8 (S): CB 65.820 65.820 64.522 1.298 RESID 9 (G): N 112.600 112.600 107.895 4.705 RESID 9 (G): C 173.000 173.000 173.009 -0.009 RESID 9 (G): CA 47.100 47.100 44.630 2.470 RESID 10 (Y): N 120.400 120.400 118.849 1.551 RESID 10 (Y): C 173.000 173.000 175.164 -2.164 RESID 10 (Y): CA 56.420 56.420 57.233 -0.814 RESID 10 (Y): CB 41.030 41.030 38.939 2.091 RESID 11 (E): N 129.200 129.200 123.119 6.081 RESID 11 (E): C 173.300 173.300 175.169 -1.869 RESID 11 (E): CA 53.920 53.920 55.813 -1.893 RESID 11 (E): CB 32.160 32.160 31.027 1.133 RESID 12 (V): N 125.300 125.300 121.129 4.171 RESID 12 (V): C 175.100 175.100 174.126 0.974 RESID 12 (V): CA 60.220 60.220 61.343 -1.123 RESID 12 (V): CB 34.080 34.080 33.219 0.861 RESID 13 (H): N 125.700 125.700 125.548 0.152 RESID 13 (H): C 172.700 172.700 174.109 -1.409 RESID 13 (H): CA 50.870 50.870 55.873 -5.003 RESID 13 (H): CB 31.560 31.560 31.594 -0.034 RESID 15 (Q): N 123.200 123.200 123.193 0.007 RESID 15 (Q): C 173.800 173.800 174.451 -0.651 RESID 15 (Q): CA 53.990 53.990 54.345 -0.355 RESID 15 (Q): CB 32.980 32.980 32.039 0.941 RESID 16 (K): N 120.200 120.200 120.257 -0.057 RESID 16 (K): C 173.500 173.500 174.419 -0.919 RESID 16 (K): CA 54.180 54.180 56.389 -2.209 RESID 16 (K): CB 35.960 35.960 33.558 2.402 RESID 17 (L): N 126.300 126.300 125.590 0.710 RESID 17 (L): C 174.200 174.200 175.954 -1.754 RESID 17 (L): CA 53.640 53.640 53.985 -0.345 RESID 17 (L): CB 43.690 43.690 44.151 -0.461 RESID 18 (V): N 123.100 123.100 121.168 1.932 RESID 18 (V): C 172.000 172.000 175.249 -3.249 RESID 18 (V): CA 61.240 61.240 62.238 -0.998 RESID 18 (V): CB 33.190 33.190 32.537 0.653 RESID 19 (F): N 128.200 128.200 125.017 3.183 RESID 19 (F): C 174.500 174.500 175.223 -0.723 RESID 19 (F): CA 54.550 54.550 57.352 -2.802 RESID 19 (F): CB 41.470 41.470 40.794 0.676 RESID 20 (F): N 119.000 119.000 121.813 -2.813 RESID 20 (F): C 176.800 176.800 175.672 1.128 RESID 20 (F): CA 57.010 57.010 57.777 -0.767 RESID 20 (F): CB 34.150 34.150 37.568 -3.418 RESID 21 (A): N 117.000 117.000 124.224 -7.224 RESID 21 (A): C 176.300 176.300 177.685 -1.385 RESID 21 (A): CA 56.990 56.990 52.877 4.113 RESID 21 (A): CB 18.500 18.500 19.655 -1.155 RESID 22 (E): N 113.800 113.800 121.471 -7.671 RESID 22 (E): CA 54.980 54.980 56.127 -1.147 RESID 22 (E): CB 33.800 33.800 29.092 4.708 RESID 23 (D): N 130.900 130.900 123.318 7.582 RESID 23 (D): C 174.600 174.600 175.800 -1.200 RESID 23 (D): CA 52.280 52.280 53.324 -1.044 RESID 23 (D): CB 42.780 42.780 41.683 1.097 RESID 24 (V): N 122.800 122.800 121.020 1.780 RESID 24 (V): C 178.300 178.300 176.659 1.641 RESID 24 (V): CA 59.690 59.690 62.703 -3.013 RESID 24 (V): CB 34.590 34.590 32.542 2.047 RESID 25 (G): N 110.100 110.100 109.093 1.007 RESID 25 (G): C 172.600 172.600 174.520 -1.920 RESID 25 (G): CA 46.750 46.750 44.639 2.111 RESID 26 (S): N 111.200 111.200 114.664 -3.464 RESID 26 (S): C 173.500 173.500 174.992 -1.492 RESID 26 (S): CA 56.880 56.880 58.178 -1.298 RESID 26 (S): CB 64.760 64.760 64.396 0.364 RESID 27 (N): N 113.400 113.400 119.469 -6.069 RESID 27 (N): C 175.700 175.700 174.640 1.060 RESID 27 (N): CA 52.450 52.450 53.550 -1.100 RESID 27 (N): CB 42.880 42.880 37.336 5.544 RESID 28 (K): N 123.600 123.600 124.266 -0.666 RESID 28 (K): C 175.100 175.100 177.272 -2.172 RESID 28 (K): CA 53.800 53.800 56.139 -2.339 RESID 28 (K): CB 36.930 36.930 33.121 3.808 RESID 29 (G): N 113.800 113.800 109.518 4.282 RESID 29 (G): C 171.900 171.900 173.845 -1.945 RESID 29 (G): CA 48.570 48.570 44.493 4.077 RESID 30 (A): N 119.600 119.600 122.430 -2.830 RESID 30 (A): C 175.100 175.100 177.016 -1.916 RESID 30 (A): CA 50.270 50.270 51.603 -1.333 RESID 30 (A): CB 23.490 23.490 19.212 4.277 RESID 31 (I): N 117.100 117.100 122.789 -5.689 RESID 31 (I): C 172.800 172.800 175.584 -2.784 RESID 31 (I): CA 56.330 56.330 61.474 -5.144 RESID 31 (I): CB 38.430 38.430 38.743 -0.313 RESID 32 (I): N 124.700 124.700 124.142 0.558 RESID 32 (I): C 175.900 175.900 175.715 0.185 RESID 32 (I): CA 58.500 58.500 60.310 -1.810 RESID 32 (I): CB 41.080 41.080 39.873 1.207 RESID 33 (G): N 113.900 113.900 107.214 6.686 RESID 33 (G): C 171.600 171.600 174.025 -2.425 RESID 33 (G): CA 48.550 48.550 45.564 2.986 RESID 34 (L): N 123.000 123.000 121.135 1.865 RESID 34 (L): C 173.800 173.800 176.149 -2.349 RESID 34 (L): CA 54.160 54.160 55.227 -1.067 RESID 34 (L): CB 45.200 45.200 42.212 2.988 RESID 35 (M): N 125.100 125.100 123.894 1.206 RESID 35 (M): C 173.400 173.400 174.380 -0.980 RESID 35 (M): CA 53.470 53.470 55.171 -1.701 RESID 35 (M): CB 37.340 37.340 34.477 2.862 RESID 36 (V): N 125.200 125.200 121.783 3.417 RESID 36 (V): C 175.800 175.800 175.095 0.705 RESID 36 (V): CA 58.940 58.940 61.200 -2.260 RESID 36 (V): CB 35.040 35.040 34.119 0.921 RESID 37 (G): N 116.100 116.100 108.380 7.720 RESID 37 (G): C 173.400 173.400 174.396 -0.996 RESID 37 (G): CA 47.750 47.750 45.262 2.488 RESID 38 (G): N 106.000 106.000 108.750 -2.750 RESID 38 (G): C 169.800 169.800 172.595 -2.795 RESID 38 (G): CA 44.870 44.870 44.412 0.458 RESID 39 (V): N 117.900 117.900 117.250 0.650 RESID 39 (V): C 172.700 172.700 175.816 -3.116 RESID 39 (V): CA 60.240 60.240 60.892 -0.652 RESID 39 (V): CB 36.090 36.090 33.694 2.396 N HA C CA CB H RESID 3 (E): -2.461 ----- -2.511 -1.367 2.957 ----- RESID 4 (F): 2.822 ----- -3.091 -1.312 1.086 ----- RESID 5 (R): 3.683 ----- -2.413 -1.850 2.252 ----- RESID 6 (H): 1.687 ----- -2.830 -4.776 0.654 ----- RESID 7 (D): 3.419 ----- -1.157 -2.751 0.707 ----- RESID 8 (S): -0.201 ----- 1.366 -3.090 1.298 ----- RESID 9 (G): 4.705 ----- -0.009 2.470 ----- ----- RESID 10 (Y): 1.551 ----- -2.164 -0.814 2.091 ----- RESID 11 (E): 6.081 ----- -1.869 -1.893 1.133 ----- RESID 12 (V): 4.171 ----- 0.974 -1.123 0.861 ----- RESID 13 (H): 0.152 ----- -1.409 -5.003 -0.034 ----- RESID 15 (Q): 0.007 ----- -0.651 -0.355 0.941 ----- RESID 16 (K): -0.057 ----- -0.919 -2.209 2.402 ----- RESID 17 (L): 0.710 ----- -1.754 -0.345 -0.461 ----- RESID 18 (V): 1.932 ----- -3.249 -0.998 0.653 ----- RESID 19 (F): 3.183 ----- -0.723 -2.802 0.676 ----- RESID 20 (F): -2.813 ----- 1.128 -0.767 -3.418 ----- RESID 21 (A): -7.224 ----- -1.385 4.113 -1.155 ----- RESID 22 (E): -7.671 ----- ----- -1.147 4.708 ----- RESID 23 (D): 7.582 ----- -1.200 -1.044 1.097 ----- RESID 24 (V): 1.780 ----- 1.641 -3.013 2.047 ----- RESID 25 (G): 1.007 ----- -1.920 2.111 ----- ----- RESID 26 (S): -3.464 ----- -1.492 -1.298 0.364 ----- RESID 27 (N): -6.069 ----- 1.060 -1.100 5.544 ----- RESID 28 (K): -0.666 ----- -2.172 -2.339 3.808 ----- RESID 29 (G): 4.282 ----- -1.945 4.077 ----- ----- RESID 30 (A): -2.830 ----- -1.916 -1.333 4.277 ----- RESID 31 (I): -5.689 ----- -2.784 -5.144 -0.313 ----- RESID 32 (I): 0.558 ----- 0.185 -1.810 1.207 ----- RESID 33 (G): 6.686 ----- -2.425 2.986 ----- ----- RESID 34 (L): 1.865 ----- -2.349 -1.067 2.988 ----- RESID 35 (M): 1.206 ----- -0.980 -1.701 2.862 ----- RESID 36 (V): 3.417 ----- 0.705 -2.260 0.921 ----- RESID 37 (G): 7.720 ----- -0.996 2.488 ----- ----- RESID 38 (G): -2.750 ----- -2.795 0.458 ----- ----- RESID 39 (V): 0.650 ----- -3.116 -0.652 2.396 ----- DATA CS_STAT_INFO N RMS: 3.906 ppm Count: 37 Average Difference: -0.692 +/- 3.897 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.902 ppm Count: 36 Average Difference: 1.318 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 37 Average Difference: 1.047 +/- 2.212 ppm DATA CS_STAT_INFO CB RMS: 2.430 ppm Count: 31 Average Difference: -1.588 +/- 1.870 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 2 (A): N 120.400 120.400 122.760 -2.360 RESID 2 (A): C 175.200 175.200 176.851 -1.651 RESID 2 (A): CA 50.100 50.100 52.671 -2.571 RESID 2 (A): CB 24.140 24.140 19.514 4.626 RESID 3 (E): N 120.100 120.100 122.539 -2.439 RESID 3 (E): C 173.200 173.200 174.781 -1.581 RESID 3 (E): CA 54.420 54.420 56.256 -1.836 RESID 3 (E): CB 33.660 33.660 31.046 2.614 RESID 4 (F): N 125.600 125.600 122.831 2.769 RESID 4 (F): C 173.300 173.300 175.999 -2.699 RESID 4 (F): CA 56.590 56.590 57.922 -1.332 RESID 4 (F): CB 40.770 40.770 39.965 0.805 RESID 5 (R): N 124.600 124.600 122.358 2.242 RESID 5 (R): C 173.400 173.400 174.928 -1.528 RESID 5 (R): CA 54.190 54.190 55.402 -1.212 RESID 5 (R): CB 32.600 32.600 32.809 -0.208 RESID 6 (H): N 124.700 124.700 123.195 1.505 RESID 6 (H): C 171.700 171.700 173.791 -2.091 RESID 6 (H): CA 50.570 50.570 55.401 -4.831 RESID 6 (H): CB 31.450 31.450 31.090 0.360 RESID 7 (D): N 129.400 129.400 125.717 3.683 RESID 7 (D): C 173.600 173.600 175.709 -2.109 RESID 7 (D): CA 51.940 51.940 54.361 -2.421 RESID 7 (D): CB 42.340 42.340 41.556 0.784 RESID 8 (S): N 115.700 115.700 115.138 0.562 RESID 8 (S): C 175.100 175.100 173.626 1.474 RESID 8 (S): CA 54.660 54.660 57.743 -3.083 RESID 8 (S): CB 65.820 65.820 65.409 0.411 RESID 9 (G): N 112.600 112.600 108.340 4.260 RESID 9 (G): C 173.000 173.000 172.858 0.142 RESID 9 (G): CA 47.100 47.100 44.700 2.400 RESID 10 (Y): N 120.400 120.400 118.851 1.549 RESID 10 (Y): C 173.000 173.000 175.175 -2.175 RESID 10 (Y): CA 56.420 56.420 57.221 -0.801 RESID 10 (Y): CB 41.030 41.030 38.962 2.068 RESID 11 (E): N 129.200 129.200 123.184 6.016 RESID 11 (E): C 173.300 173.300 175.172 -1.872 RESID 11 (E): CA 53.920 53.920 55.822 -1.902 RESID 11 (E): CB 32.160 32.160 31.054 1.106 RESID 12 (V): N 125.300 125.300 121.206 4.094 RESID 12 (V): C 175.100 175.100 174.137 0.963 RESID 12 (V): CA 60.220 60.220 61.349 -1.129 RESID 12 (V): CB 34.080 34.080 33.218 0.862 RESID 13 (H): N 125.700 125.700 125.595 0.105 RESID 13 (H): C 172.700 172.700 174.115 -1.415 RESID 13 (H): CA 50.870 50.870 55.892 -5.022 RESID 13 (H): CB 31.560 31.560 31.570 -0.010 RESID 15 (Q): N 123.200 123.200 123.111 0.089 RESID 15 (Q): C 173.800 173.800 174.413 -0.613 RESID 15 (Q): CA 53.990 53.990 54.306 -0.316 RESID 15 (Q): CB 32.980 32.980 32.196 0.784 RESID 16 (K): N 120.200 120.200 120.631 -0.431 RESID 16 (K): C 173.500 173.500 174.515 -1.015 RESID 16 (K): CA 54.180 54.180 56.809 -2.629 RESID 16 (K): CB 35.960 35.960 33.295 2.665 RESID 17 (L): N 126.300 126.300 124.487 1.813 RESID 17 (L): C 174.200 174.200 176.414 -2.214 RESID 17 (L): CA 53.640 53.640 54.219 -0.579 RESID 17 (L): CB 43.690 43.690 44.421 -0.731 RESID 18 (V): N 123.100 123.100 121.245 1.855 RESID 18 (V): C 172.000 172.000 175.250 -3.250 RESID 18 (V): CA 61.240 61.240 62.231 -0.991 RESID 18 (V): CB 33.190 33.190 32.517 0.673 RESID 19 (F): N 128.200 128.200 125.082 3.118 RESID 19 (F): C 174.500 174.500 175.228 -0.728 RESID 19 (F): CA 54.550 54.550 57.343 -2.792 RESID 19 (F): CB 41.470 41.470 40.767 0.703 RESID 20 (F): N 119.000 119.000 121.792 -2.792 RESID 20 (F): C 176.800 176.800 175.668 1.132 RESID 20 (F): CA 57.010 57.010 57.775 -0.765 RESID 20 (F): CB 34.150 34.150 37.520 -3.370 RESID 21 (A): N 117.000 117.000 124.122 -7.122 RESID 21 (A): C 176.300 176.300 177.709 -1.409 RESID 21 (A): CA 56.990 56.990 52.881 4.109 RESID 21 (A): CB 18.500 18.500 19.653 -1.153 RESID 22 (E): N 113.800 113.800 121.495 -7.695 RESID 22 (E): CA 54.980 54.980 56.127 -1.147 RESID 22 (E): CB 33.800 33.800 29.052 4.748 RESID 23 (D): N 130.900 130.900 123.337 7.563 RESID 23 (D): C 174.600 174.600 175.910 -1.310 RESID 23 (D): CA 52.280 52.280 53.345 -1.065 RESID 23 (D): CB 42.780 42.780 41.644 1.136 RESID 24 (V): N 122.800 122.800 121.233 1.567 RESID 24 (V): C 178.300 178.300 176.823 1.477 RESID 24 (V): CA 59.690 59.690 62.716 -3.026 RESID 24 (V): CB 34.590 34.590 32.535 2.055 RESID 25 (G): N 110.100 110.100 108.988 1.112 RESID 25 (G): C 172.600 172.600 174.648 -2.048 RESID 25 (G): CA 46.750 46.750 44.602 2.148 RESID 26 (S): N 111.200 111.200 114.909 -3.709 RESID 26 (S): C 173.500 173.500 175.105 -1.605 RESID 26 (S): CA 56.880 56.880 57.603 -0.723 RESID 26 (S): CB 64.760 64.760 64.339 0.421 RESID 27 (N): N 113.400 113.400 119.584 -6.184 RESID 27 (N): C 175.700 175.700 174.639 1.061 RESID 27 (N): CA 52.450 52.450 53.517 -1.067 RESID 27 (N): CB 42.880 42.880 37.365 5.515 RESID 28 (K): N 123.600 123.600 124.234 -0.634 RESID 28 (K): C 175.100 175.100 177.280 -2.180 RESID 28 (K): CA 53.800 53.800 56.164 -2.364 RESID 28 (K): CB 36.930 36.930 33.112 3.818 RESID 29 (G): N 113.800 113.800 109.598 4.202 RESID 29 (G): C 171.900 171.900 173.843 -1.943 RESID 29 (G): CA 48.570 48.570 44.492 4.078 RESID 30 (A): N 119.600 119.600 122.419 -2.819 RESID 30 (A): C 175.100 175.100 177.024 -1.924 RESID 30 (A): CA 50.270 50.270 51.607 -1.337 RESID 30 (A): CB 23.490 23.490 19.231 4.259 RESID 31 (I): N 117.100 117.100 122.880 -5.780 RESID 31 (I): C 172.800 172.800 175.623 -2.823 RESID 31 (I): CA 56.330 56.330 61.475 -5.145 RESID 31 (I): CB 38.430 38.430 38.704 -0.274 RESID 32 (I): N 124.700 124.700 124.302 0.398 RESID 32 (I): C 175.900 175.900 175.712 0.188 RESID 32 (I): CA 58.500 58.500 60.299 -1.799 RESID 32 (I): CB 41.080 41.080 39.700 1.380 RESID 33 (G): N 113.900 113.900 107.322 6.578 RESID 33 (G): C 171.600 171.600 174.037 -2.437 RESID 33 (G): CA 48.550 48.550 45.593 2.957 RESID 34 (L): N 123.000 123.000 120.805 2.195 RESID 34 (L): C 173.800 173.800 176.283 -2.483 RESID 34 (L): CA 54.160 54.160 55.175 -1.015 RESID 34 (L): CB 45.200 45.200 42.410 2.790 RESID 35 (M): N 125.100 125.100 124.394 0.706 RESID 35 (M): C 173.400 173.400 174.352 -0.952 RESID 35 (M): CA 53.470 53.470 54.762 -1.292 RESID 35 (M): CB 37.340 37.340 35.001 2.339 RESID 36 (V): N 125.200 125.200 121.583 3.617 RESID 36 (V): C 175.800 175.800 174.488 1.312 RESID 36 (V): CA 58.940 58.940 61.576 -2.636 RESID 36 (V): CB 35.040 35.040 34.366 0.674 RESID 37 (G): N 116.100 116.100 108.701 7.399 RESID 37 (G): C 173.400 173.400 174.346 -0.946 RESID 37 (G): CA 47.750 47.750 45.250 2.500 RESID 38 (G): N 106.000 106.000 109.250 -3.250 RESID 38 (G): C 169.800 169.800 172.637 -2.837 RESID 38 (G): CA 44.870 44.870 44.632 0.238 RESID 39 (V): N 117.900 117.900 117.363 0.537 RESID 39 (V): C 172.700 172.700 175.866 -3.166 RESID 39 (V): CA 60.240 60.240 61.267 -1.027 RESID 39 (V): CB 36.090 36.090 32.347 3.743 N HA C CA CB H RESID 3 (E): -2.439 ----- -1.581 -1.836 2.614 ----- RESID 4 (F): 2.769 ----- -2.699 -1.332 0.805 ----- RESID 5 (R): 2.242 ----- -1.528 -1.212 -0.208 ----- RESID 6 (H): 1.505 ----- -2.091 -4.831 0.360 ----- RESID 7 (D): 3.683 ----- -2.109 -2.421 0.784 ----- RESID 8 (S): 0.562 ----- 1.474 -3.083 0.411 ----- RESID 9 (G): 4.260 ----- 0.142 2.400 ----- ----- RESID 10 (Y): 1.549 ----- -2.175 -0.801 2.068 ----- RESID 11 (E): 6.016 ----- -1.872 -1.902 1.106 ----- RESID 12 (V): 4.094 ----- 0.963 -1.129 0.862 ----- RESID 13 (H): 0.105 ----- -1.415 -5.022 -0.010 ----- RESID 15 (Q): 0.089 ----- -0.613 -0.316 0.784 ----- RESID 16 (K): -0.431 ----- -1.015 -2.629 2.665 ----- RESID 17 (L): 1.813 ----- -2.214 -0.579 -0.731 ----- RESID 18 (V): 1.855 ----- -3.250 -0.991 0.673 ----- RESID 19 (F): 3.118 ----- -0.728 -2.792 0.703 ----- RESID 20 (F): -2.792 ----- 1.132 -0.765 -3.370 ----- RESID 21 (A): -7.122 ----- -1.409 4.109 -1.153 ----- RESID 22 (E): -7.695 ----- ----- -1.147 4.748 ----- RESID 23 (D): 7.563 ----- -1.310 -1.065 1.136 ----- RESID 24 (V): 1.567 ----- 1.477 -3.026 2.055 ----- RESID 25 (G): 1.112 ----- -2.048 2.148 ----- ----- RESID 26 (S): -3.709 ----- -1.605 -0.723 0.421 ----- RESID 27 (N): -6.184 ----- 1.061 -1.067 5.515 ----- RESID 28 (K): -0.634 ----- -2.180 -2.364 3.818 ----- RESID 29 (G): 4.202 ----- -1.943 4.078 ----- ----- RESID 30 (A): -2.819 ----- -1.924 -1.337 4.259 ----- RESID 31 (I): -5.780 ----- -2.823 -5.145 -0.274 ----- RESID 32 (I): 0.398 ----- 0.188 -1.799 1.380 ----- RESID 33 (G): 6.578 ----- -2.437 2.957 ----- ----- RESID 34 (L): 2.195 ----- -2.483 -1.015 2.790 ----- RESID 35 (M): 0.706 ----- -0.952 -1.292 2.339 ----- RESID 36 (V): 3.617 ----- 1.312 -2.636 0.674 ----- RESID 37 (G): 7.399 ----- -0.946 2.500 ----- ----- RESID 38 (G): -3.250 ----- -2.837 0.238 ----- ----- RESID 39 (V): 0.537 ----- -3.166 -1.027 3.743 ----- DATA CS_STAT_INFO N RMS: 3.848 ppm Count: 37 Average Difference: -0.657 +/- 3.844 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.852 ppm Count: 36 Average Difference: 1.257 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 2.435 ppm Count: 37 Average Difference: 1.065 +/- 2.220 ppm DATA CS_STAT_INFO CB RMS: 2.403 ppm Count: 31 Average Difference: -1.471 +/- 1.932 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 2 (A): N 120.400 120.400 122.769 -2.369 RESID 2 (A): C 175.200 175.200 176.853 -1.653 RESID 2 (A): CA 50.100 50.100 52.671 -2.571 RESID 2 (A): CB 24.140 24.140 19.514 4.626 RESID 3 (E): N 120.100 120.100 122.566 -2.466 RESID 3 (E): C 173.200 173.200 174.784 -1.584 RESID 3 (E): CA 54.420 54.420 56.261 -1.841 RESID 3 (E): CB 33.660 33.660 31.040 2.620 RESID 4 (F): N 125.600 125.600 122.822 2.778 RESID 4 (F): C 173.300 173.300 176.082 -2.782 RESID 4 (F): CA 56.590 56.590 57.879 -1.289 RESID 4 (F): CB 40.770 40.770 39.879 0.891 RESID 5 (R): N 124.600 124.600 121.482 3.118 RESID 5 (R): C 173.400 173.400 174.698 -1.298 RESID 5 (R): CA 54.190 54.190 55.593 -1.403 RESID 5 (R): CB 32.600 32.600 32.276 0.323 RESID 6 (H): N 124.700 124.700 123.183 1.517 RESID 6 (H): C 171.700 171.700 173.860 -2.160 RESID 6 (H): CA 50.570 50.570 55.600 -5.030 RESID 6 (H): CB 31.450 31.450 31.159 0.291 RESID 7 (D): N 129.400 129.400 125.804 3.596 RESID 7 (D): C 173.600 173.600 175.705 -2.105 RESID 7 (D): CA 51.940 51.940 54.362 -2.422 RESID 7 (D): CB 42.340 42.340 41.553 0.787 RESID 8 (S): N 115.700 115.700 115.153 0.547 RESID 8 (S): C 175.100 175.100 173.630 1.470 RESID 8 (S): CA 54.660 54.660 57.739 -3.079 RESID 8 (S): CB 65.820 65.820 65.429 0.391 RESID 9 (G): N 112.600 112.600 108.344 4.256 RESID 9 (G): C 173.000 173.000 172.863 0.137 RESID 9 (G): CA 47.100 47.100 44.703 2.397 RESID 10 (Y): N 120.400 120.400 118.858 1.542 RESID 10 (Y): C 173.000 173.000 175.169 -2.169 RESID 10 (Y): CA 56.420 56.420 57.226 -0.806 RESID 10 (Y): CB 41.030 41.030 38.961 2.069 RESID 11 (E): N 129.200 129.200 123.185 6.015 RESID 11 (E): C 173.300 173.300 175.166 -1.866 RESID 11 (E): CA 53.920 53.920 55.811 -1.891 RESID 11 (E): CB 32.160 32.160 31.055 1.105 RESID 12 (V): N 125.300 125.300 121.157 4.143 RESID 12 (V): C 175.100 175.100 174.133 0.967 RESID 12 (V): CA 60.220 60.220 61.342 -1.122 RESID 12 (V): CB 34.080 34.080 33.222 0.858 RESID 13 (H): N 125.700 125.700 126.223 -0.523 RESID 13 (H): C 172.700 172.700 174.170 -1.470 RESID 13 (H): CA 50.870 50.870 55.874 -5.004 RESID 13 (H): CB 31.560 31.560 31.398 0.162 RESID 15 (Q): N 123.200 123.200 122.477 0.723 RESID 15 (Q): C 173.800 173.800 174.502 -0.702 RESID 15 (Q): CA 53.990 53.990 54.348 -0.358 RESID 15 (Q): CB 32.980 32.980 32.403 0.577 RESID 16 (K): N 120.200 120.200 120.367 -0.167 RESID 16 (K): C 173.500 173.500 174.454 -0.954 RESID 16 (K): CA 54.180 54.180 56.395 -2.216 RESID 16 (K): CB 35.960 35.960 33.669 2.291 RESID 17 (L): N 126.300 126.300 125.890 0.410 RESID 17 (L): C 174.200 174.200 175.994 -1.794 RESID 17 (L): CA 53.640 53.640 53.957 -0.317 RESID 17 (L): CB 43.690 43.690 44.102 -0.412 RESID 18 (V): N 123.100 123.100 121.269 1.831 RESID 18 (V): C 172.000 172.000 175.250 -3.250 RESID 18 (V): CA 61.240 61.240 62.233 -0.992 RESID 18 (V): CB 33.190 33.190 32.515 0.675 RESID 19 (F): N 128.200 128.200 125.113 3.087 RESID 19 (F): C 174.500 174.500 175.240 -0.740 RESID 19 (F): CA 54.550 54.550 57.341 -2.791 RESID 19 (F): CB 41.470 41.470 40.758 0.712 RESID 20 (F): N 119.000 119.000 121.811 -2.811 RESID 20 (F): C 176.800 176.800 175.671 1.129 RESID 20 (F): CA 57.010 57.010 57.782 -0.773 RESID 20 (F): CB 34.150 34.150 37.554 -3.404 RESID 21 (A): N 117.000 117.000 124.143 -7.143 RESID 21 (A): C 176.300 176.300 177.693 -1.393 RESID 21 (A): CA 56.990 56.990 52.881 4.109 RESID 21 (A): CB 18.500 18.500 19.652 -1.152 RESID 22 (E): N 113.800 113.800 121.492 -7.692 RESID 22 (E): CA 54.980 54.980 56.128 -1.148 RESID 22 (E): CB 33.800 33.800 29.072 4.728 RESID 23 (D): N 130.900 130.900 123.198 7.702 RESID 23 (D): C 174.600 174.600 175.633 -1.033 RESID 23 (D): CA 52.280 52.280 53.347 -1.067 RESID 23 (D): CB 42.780 42.780 41.792 0.988 RESID 24 (V): N 122.800 122.800 121.247 1.553 RESID 24 (V): C 178.300 178.300 176.245 2.055 RESID 24 (V): CA 59.690 59.690 62.744 -3.054 RESID 24 (V): CB 34.590 34.590 32.562 2.028 RESID 25 (G): N 110.100 110.100 109.057 1.043 RESID 25 (G): C 172.600 172.600 174.451 -1.851 RESID 25 (G): CA 46.750 46.750 44.670 2.080 RESID 26 (S): N 111.200 111.200 114.664 -3.464 RESID 26 (S): C 173.500 173.500 174.993 -1.493 RESID 26 (S): CA 56.880 56.880 58.220 -1.340 RESID 26 (S): CB 64.760 64.760 64.359 0.401 RESID 27 (N): N 113.400 113.400 119.491 -6.091 RESID 27 (N): C 175.700 175.700 174.638 1.062 RESID 27 (N): CA 52.450 52.450 53.544 -1.094 RESID 27 (N): CB 42.880 42.880 37.310 5.570 RESID 28 (K): N 123.600 123.600 124.323 -0.723 RESID 28 (K): C 175.100 175.100 177.277 -2.177 RESID 28 (K): CA 53.800 53.800 56.152 -2.352 RESID 28 (K): CB 36.930 36.930 33.124 3.806 RESID 29 (G): N 113.800 113.800 109.583 4.217 RESID 29 (G): C 171.900 171.900 173.846 -1.946 RESID 29 (G): CA 48.570 48.570 44.496 4.074 RESID 30 (A): N 119.600 119.600 122.422 -2.822 RESID 30 (A): C 175.100 175.100 177.011 -1.911 RESID 30 (A): CA 50.270 50.270 51.604 -1.334 RESID 30 (A): CB 23.490 23.490 19.233 4.257 RESID 31 (I): N 117.100 117.100 122.901 -5.801 RESID 31 (I): C 172.800 172.800 175.620 -2.820 RESID 31 (I): CA 56.330 56.330 61.477 -5.147 RESID 31 (I): CB 38.430 38.430 38.707 -0.277 RESID 32 (I): N 124.700 124.700 124.319 0.381 RESID 32 (I): C 175.900 175.900 175.722 0.178 RESID 32 (I): CA 58.500 58.500 60.305 -1.805 RESID 32 (I): CB 41.080 41.080 39.736 1.344 RESID 33 (G): N 113.900 113.900 107.321 6.579 RESID 33 (G): C 171.600 171.600 174.039 -2.439 RESID 33 (G): CA 48.550 48.550 45.591 2.959 RESID 34 (L): N 123.000 123.000 120.817 2.183 RESID 34 (L): C 173.800 173.800 176.285 -2.485 RESID 34 (L): CA 54.160 54.160 55.175 -1.015 RESID 34 (L): CB 45.200 45.200 42.413 2.787 RESID 35 (M): N 125.100 125.100 124.399 0.701 RESID 35 (M): C 173.400 173.400 174.358 -0.958 RESID 35 (M): CA 53.470 53.470 54.765 -1.295 RESID 35 (M): CB 37.340 37.340 35.012 2.328 RESID 36 (V): N 125.200 125.200 120.909 4.291 RESID 36 (V): C 175.800 175.800 174.675 1.125 RESID 36 (V): CA 58.940 58.940 61.624 -2.684 RESID 36 (V): CB 35.040 35.040 34.485 0.555 RESID 37 (G): N 116.100 116.100 110.158 5.942 RESID 37 (G): C 173.400 173.400 174.285 -0.885 RESID 37 (G): CA 47.750 47.750 45.876 1.875 RESID 38 (G): N 106.000 106.000 107.745 -1.745 RESID 38 (G): C 169.800 169.800 172.747 -2.947 RESID 38 (G): CA 44.870 44.870 44.651 0.219 RESID 39 (V): N 117.900 117.900 117.378 0.522 RESID 39 (V): C 172.700 172.700 175.866 -3.166 RESID 39 (V): CA 60.240 60.240 61.271 -1.031 RESID 39 (V): CB 36.090 36.090 32.344 3.746 N HA C CA CB H RESID 3 (E): -2.466 ----- -1.584 -1.841 2.620 ----- RESID 4 (F): 2.778 ----- -2.782 -1.289 0.891 ----- RESID 5 (R): 3.118 ----- -1.298 -1.403 0.323 ----- RESID 6 (H): 1.517 ----- -2.160 -5.030 0.291 ----- RESID 7 (D): 3.596 ----- -2.105 -2.422 0.787 ----- RESID 8 (S): 0.547 ----- 1.470 -3.079 0.391 ----- RESID 9 (G): 4.256 ----- 0.137 2.397 ----- ----- RESID 10 (Y): 1.542 ----- -2.169 -0.806 2.069 ----- RESID 11 (E): 6.015 ----- -1.866 -1.891 1.105 ----- RESID 12 (V): 4.143 ----- 0.967 -1.122 0.858 ----- RESID 13 (H): -0.523 ----- -1.470 -5.004 0.162 ----- RESID 15 (Q): 0.723 ----- -0.702 -0.358 0.577 ----- RESID 16 (K): -0.167 ----- -0.954 -2.216 2.291 ----- RESID 17 (L): 0.410 ----- -1.794 -0.317 -0.412 ----- RESID 18 (V): 1.831 ----- -3.250 -0.992 0.675 ----- RESID 19 (F): 3.087 ----- -0.740 -2.791 0.712 ----- RESID 20 (F): -2.811 ----- 1.129 -0.773 -3.404 ----- RESID 21 (A): -7.143 ----- -1.393 4.109 -1.152 ----- RESID 22 (E): -7.692 ----- ----- -1.148 4.728 ----- RESID 23 (D): 7.702 ----- -1.033 -1.067 0.988 ----- RESID 24 (V): 1.553 ----- 2.055 -3.054 2.028 ----- RESID 25 (G): 1.043 ----- -1.851 2.080 ----- ----- RESID 26 (S): -3.464 ----- -1.493 -1.340 0.401 ----- RESID 27 (N): -6.091 ----- 1.062 -1.094 5.570 ----- RESID 28 (K): -0.723 ----- -2.177 -2.352 3.806 ----- RESID 29 (G): 4.217 ----- -1.946 4.074 ----- ----- RESID 30 (A): -2.822 ----- -1.911 -1.334 4.257 ----- RESID 31 (I): -5.801 ----- -2.820 -5.147 -0.277 ----- RESID 32 (I): 0.381 ----- 0.178 -1.805 1.344 ----- RESID 33 (G): 6.579 ----- -2.439 2.959 ----- ----- RESID 34 (L): 2.183 ----- -2.485 -1.015 2.787 ----- RESID 35 (M): 0.701 ----- -0.958 -1.295 2.328 ----- RESID 36 (V): 4.291 ----- 1.125 -2.684 0.555 ----- RESID 37 (G): 5.942 ----- -0.885 1.875 ----- ----- RESID 38 (G): -1.745 ----- -2.947 0.219 ----- ----- RESID 39 (V): 0.522 ----- -3.166 -1.031 3.746 ----- DATA CS_STAT_INFO N RMS: 3.778 ppm Count: 37 Average Difference: -0.672 +/- 3.769 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.842 ppm Count: 36 Average Difference: 1.220 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 2.427 ppm Count: 37 Average Difference: 1.096 +/- 2.196 ppm DATA CS_STAT_INFO CB RMS: 2.387 ppm Count: 31 Average Difference: -1.473 +/- 1.909 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 2 (A): N 120.400 120.400 122.794 -2.394 RESID 2 (A): C 175.200 175.200 176.899 -1.699 RESID 2 (A): CA 50.100 50.100 52.756 -2.656 RESID 2 (A): CB 24.140 24.140 19.538 4.602 RESID 3 (E): N 120.100 120.100 122.724 -2.624 RESID 3 (E): C 173.200 173.200 174.837 -1.637 RESID 3 (E): CA 54.420 54.420 56.321 -1.901 RESID 3 (E): CB 33.660 33.660 31.051 2.609 RESID 4 (F): N 125.600 125.600 122.711 2.889 RESID 4 (F): C 173.300 173.300 176.054 -2.754 RESID 4 (F): CA 56.590 56.590 57.791 -1.201 RESID 4 (F): CB 40.770 40.770 39.946 0.824 RESID 5 (R): N 124.600 124.600 121.265 3.335 RESID 5 (R): C 173.400 173.400 174.714 -1.314 RESID 5 (R): CA 54.190 54.190 55.624 -1.435 RESID 5 (R): CB 32.600 32.600 32.154 0.446 RESID 6 (H): N 124.700 124.700 123.482 1.218 RESID 6 (H): C 171.700 171.700 173.901 -2.201 RESID 6 (H): CA 50.570 50.570 55.575 -5.005 RESID 6 (H): CB 31.450 31.450 31.174 0.276 RESID 7 (D): N 129.400 129.400 126.086 3.314 RESID 7 (D): C 173.600 173.600 175.723 -2.123 RESID 7 (D): CA 51.940 51.940 54.428 -2.488 RESID 7 (D): CB 42.340 42.340 41.552 0.788 RESID 8 (S): N 115.700 115.700 115.215 0.485 RESID 8 (S): C 175.100 175.100 173.630 1.470 RESID 8 (S): CA 54.660 54.660 57.719 -3.059 RESID 8 (S): CB 65.820 65.820 65.479 0.341 RESID 9 (G): N 112.600 112.600 108.377 4.223 RESID 9 (G): C 173.000 173.000 172.853 0.147 RESID 9 (G): CA 47.100 47.100 44.702 2.398 RESID 10 (Y): N 120.400 120.400 118.840 1.560 RESID 10 (Y): C 173.000 173.000 175.169 -2.169 RESID 10 (Y): CA 56.420 56.420 57.215 -0.795 RESID 10 (Y): CB 41.030 41.030 38.970 2.060 RESID 11 (E): N 129.200 129.200 123.173 6.027 RESID 11 (E): C 173.300 173.300 175.163 -1.863 RESID 11 (E): CA 53.920 53.920 55.815 -1.895 RESID 11 (E): CB 32.160 32.160 31.062 1.098 RESID 12 (V): N 125.300 125.300 121.149 4.151 RESID 12 (V): C 175.100 175.100 174.134 0.966 RESID 12 (V): CA 60.220 60.220 61.347 -1.127 RESID 12 (V): CB 34.080 34.080 33.215 0.866 RESID 13 (H): N 125.700 125.700 125.518 0.182 RESID 13 (H): C 172.700 172.700 174.112 -1.412 RESID 13 (H): CA 50.870 50.870 55.879 -5.008 RESID 13 (H): CB 31.560 31.560 31.599 -0.039 RESID 15 (Q): N 123.200 123.200 123.189 0.011 RESID 15 (Q): C 173.800 173.800 174.458 -0.658 RESID 15 (Q): CA 53.990 53.990 54.357 -0.367 RESID 15 (Q): CB 32.980 32.980 32.020 0.960 RESID 16 (K): N 120.200 120.200 120.251 -0.051 RESID 16 (K): C 173.500 173.500 174.420 -0.920 RESID 16 (K): CA 54.180 54.180 56.388 -2.208 RESID 16 (K): CB 35.960 35.960 33.560 2.400 RESID 17 (L): N 126.300 126.300 125.603 0.697 RESID 17 (L): C 174.200 174.200 175.961 -1.761 RESID 17 (L): CA 53.640 53.640 53.976 -0.336 RESID 17 (L): CB 43.690 43.690 44.137 -0.447 RESID 18 (V): N 123.100 123.100 121.181 1.919 RESID 18 (V): C 172.000 172.000 175.249 -3.249 RESID 18 (V): CA 61.240 61.240 62.240 -1.000 RESID 18 (V): CB 33.190 33.190 32.527 0.663 RESID 19 (F): N 128.200 128.200 125.037 3.163 RESID 19 (F): C 174.500 174.500 175.227 -0.727 RESID 19 (F): CA 54.550 54.550 57.353 -2.803 RESID 19 (F): CB 41.470 41.470 40.798 0.672 RESID 20 (F): N 119.000 119.000 121.820 -2.820 RESID 20 (F): C 176.800 176.800 175.665 1.135 RESID 20 (F): CA 57.010 57.010 57.779 -0.769 RESID 20 (F): CB 34.150 34.150 37.570 -3.420 RESID 21 (A): N 117.000 117.000 124.232 -7.232 RESID 21 (A): C 176.300 176.300 177.682 -1.382 RESID 21 (A): CA 56.990 56.990 52.865 4.125 RESID 21 (A): CB 18.500 18.500 19.659 -1.159 RESID 22 (E): N 113.800 113.800 121.488 -7.688 RESID 22 (E): CA 54.980 54.980 56.130 -1.150 RESID 22 (E): CB 33.800 33.800 29.082 4.718 RESID 23 (D): N 130.900 130.900 123.344 7.556 RESID 23 (D): C 174.600 174.600 175.846 -1.246 RESID 23 (D): CA 52.280 52.280 53.340 -1.060 RESID 23 (D): CB 42.780 42.780 41.648 1.132 RESID 24 (V): N 122.800 122.800 121.078 1.722 RESID 24 (V): C 178.300 178.300 176.758 1.542 RESID 24 (V): CA 59.690 59.690 62.678 -2.988 RESID 24 (V): CB 34.590 34.590 32.544 2.046 RESID 25 (G): N 110.100 110.100 108.981 1.119 RESID 25 (G): C 172.600 172.600 174.492 -1.892 RESID 25 (G): CA 46.750 46.750 44.647 2.103 RESID 26 (S): N 111.200 111.200 114.677 -3.477 RESID 26 (S): C 173.500 173.500 175.084 -1.584 RESID 26 (S): CA 56.880 56.880 57.589 -0.709 RESID 26 (S): CB 64.760 64.760 64.273 0.487 RESID 27 (N): N 113.400 113.400 119.287 -5.887 RESID 27 (N): C 175.700 175.700 174.617 1.083 RESID 27 (N): CA 52.450 52.450 53.614 -1.164 RESID 27 (N): CB 42.880 42.880 37.274 5.606 RESID 28 (K): N 123.600 123.600 124.213 -0.613 RESID 28 (K): C 175.100 175.100 177.279 -2.179 RESID 28 (K): CA 53.800 53.800 56.148 -2.348 RESID 28 (K): CB 36.930 36.930 33.119 3.811 RESID 29 (G): N 113.800 113.800 109.521 4.279 RESID 29 (G): C 171.900 171.900 173.850 -1.950 RESID 29 (G): CA 48.570 48.570 44.495 4.075 RESID 30 (A): N 119.600 119.600 122.434 -2.834 RESID 30 (A): C 175.100 175.100 177.022 -1.922 RESID 30 (A): CA 50.270 50.270 51.605 -1.335 RESID 30 (A): CB 23.490 23.490 19.217 4.273 RESID 31 (I): N 117.100 117.100 122.796 -5.696 RESID 31 (I): C 172.800 172.800 175.590 -2.790 RESID 31 (I): CA 56.330 56.330 61.477 -5.147 RESID 31 (I): CB 38.430 38.430 38.739 -0.309 RESID 32 (I): N 124.700 124.700 124.160 0.540 RESID 32 (I): C 175.900 175.900 175.711 0.189 RESID 32 (I): CA 58.500 58.500 60.313 -1.813 RESID 32 (I): CB 41.080 41.080 39.854 1.226 RESID 33 (G): N 113.900 113.900 107.214 6.686 RESID 33 (G): C 171.600 171.600 174.037 -2.437 RESID 33 (G): CA 48.550 48.550 45.564 2.986 RESID 34 (L): N 123.000 123.000 121.119 1.881 RESID 34 (L): C 173.800 173.800 176.169 -2.369 RESID 34 (L): CA 54.160 54.160 55.251 -1.091 RESID 34 (L): CB 45.200 45.200 42.225 2.975 RESID 35 (M): N 125.100 125.100 123.833 1.267 RESID 35 (M): C 173.400 173.400 174.381 -0.981 RESID 35 (M): CA 53.470 53.470 55.171 -1.701 RESID 35 (M): CB 37.340 37.340 34.441 2.899 RESID 36 (V): N 125.200 125.200 121.846 3.354 RESID 36 (V): C 175.800 175.800 175.111 0.689 RESID 36 (V): CA 58.940 58.940 61.185 -2.245 RESID 36 (V): CB 35.040 35.040 34.105 0.935 RESID 37 (G): N 116.100 116.100 108.352 7.748 RESID 37 (G): C 173.400 173.400 174.402 -1.002 RESID 37 (G): CA 47.750 47.750 45.255 2.495 RESID 38 (G): N 106.000 106.000 108.798 -2.798 RESID 38 (G): C 169.800 169.800 172.597 -2.797 RESID 38 (G): CA 44.870 44.870 44.417 0.452 RESID 39 (V): N 117.900 117.900 117.254 0.646 RESID 39 (V): C 172.700 172.700 175.832 -3.132 RESID 39 (V): CA 60.240 60.240 60.908 -0.668 RESID 39 (V): CB 36.090 36.090 33.697 2.393 N HA C CA CB H RESID 3 (E): -2.624 ----- -1.637 -1.901 2.609 ----- RESID 4 (F): 2.889 ----- -2.754 -1.201 0.824 ----- RESID 5 (R): 3.335 ----- -1.314 -1.435 0.446 ----- RESID 6 (H): 1.218 ----- -2.201 -5.005 0.276 ----- RESID 7 (D): 3.314 ----- -2.123 -2.488 0.788 ----- RESID 8 (S): 0.485 ----- 1.470 -3.059 0.341 ----- RESID 9 (G): 4.223 ----- 0.147 2.398 ----- ----- RESID 10 (Y): 1.560 ----- -2.169 -0.795 2.060 ----- RESID 11 (E): 6.027 ----- -1.863 -1.895 1.098 ----- RESID 12 (V): 4.151 ----- 0.966 -1.127 0.866 ----- RESID 13 (H): 0.182 ----- -1.412 -5.008 -0.039 ----- RESID 15 (Q): 0.011 ----- -0.658 -0.367 0.960 ----- RESID 16 (K): -0.051 ----- -0.920 -2.208 2.400 ----- RESID 17 (L): 0.697 ----- -1.761 -0.336 -0.447 ----- RESID 18 (V): 1.919 ----- -3.249 -1.000 0.663 ----- RESID 19 (F): 3.163 ----- -0.727 -2.803 0.672 ----- RESID 20 (F): -2.820 ----- 1.135 -0.769 -3.420 ----- RESID 21 (A): -7.232 ----- -1.382 4.125 -1.159 ----- RESID 22 (E): -7.688 ----- ----- -1.150 4.718 ----- RESID 23 (D): 7.556 ----- -1.246 -1.060 1.132 ----- RESID 24 (V): 1.722 ----- 1.542 -2.988 2.046 ----- RESID 25 (G): 1.119 ----- -1.892 2.103 ----- ----- RESID 26 (S): -3.477 ----- -1.584 -0.709 0.487 ----- RESID 27 (N): -5.887 ----- 1.083 -1.164 5.606 ----- RESID 28 (K): -0.613 ----- -2.179 -2.348 3.811 ----- RESID 29 (G): 4.279 ----- -1.950 4.075 ----- ----- RESID 30 (A): -2.834 ----- -1.922 -1.335 4.273 ----- RESID 31 (I): -5.696 ----- -2.790 -5.147 -0.309 ----- RESID 32 (I): 0.540 ----- 0.189 -1.813 1.226 ----- RESID 33 (G): 6.686 ----- -2.437 2.986 ----- ----- RESID 34 (L): 1.881 ----- -2.369 -1.091 2.975 ----- RESID 35 (M): 1.267 ----- -0.981 -1.701 2.899 ----- RESID 36 (V): 3.354 ----- 0.689 -2.245 0.935 ----- RESID 37 (G): 7.748 ----- -1.002 2.495 ----- ----- RESID 38 (G): -2.798 ----- -2.797 0.452 ----- ----- RESID 39 (V): 0.646 ----- -3.132 -0.668 2.393 ----- DATA CS_STAT_INFO N RMS: 3.852 ppm Count: 37 Average Difference: -0.699 +/- 3.841 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.819 ppm Count: 36 Average Difference: 1.248 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 2.432 ppm Count: 37 Average Difference: 1.050 +/- 2.225 ppm DATA CS_STAT_INFO CB RMS: 2.371 ppm Count: 31 Average Difference: -1.475 +/- 1.887 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 2 (A): N 120.400 120.400 122.803 -2.403 RESID 2 (A): C 175.200 175.200 176.895 -1.695 RESID 2 (A): CA 50.100 50.100 52.759 -2.659 RESID 2 (A): CB 24.140 24.140 19.532 4.608 RESID 3 (E): N 120.100 120.100 122.743 -2.643 RESID 3 (E): C 173.200 173.200 174.836 -1.636 RESID 3 (E): CA 54.420 54.420 56.312 -1.892 RESID 3 (E): CB 33.660 33.660 31.066 2.594 RESID 4 (F): N 125.600 125.600 122.771 2.829 RESID 4 (F): C 173.300 173.300 176.064 -2.764 RESID 4 (F): CA 56.590 56.590 57.800 -1.210 RESID 4 (F): CB 40.770 40.770 39.935 0.835 RESID 5 (R): N 124.600 124.600 121.285 3.315 RESID 5 (R): C 173.400 173.400 174.720 -1.320 RESID 5 (R): CA 54.190 54.190 55.611 -1.421 RESID 5 (R): CB 32.600 32.600 32.178 0.422 RESID 6 (H): N 124.700 124.700 123.703 0.997 RESID 6 (H): C 171.700 171.700 173.971 -2.271 RESID 6 (H): CA 50.570 50.570 55.613 -5.043 RESID 6 (H): CB 31.450 31.450 31.236 0.214 RESID 7 (D): N 129.400 129.400 126.786 2.614 RESID 7 (D): C 173.600 173.600 175.696 -2.096 RESID 7 (D): CA 51.940 51.940 54.475 -2.535 RESID 7 (D): CB 42.340 42.340 41.541 0.799 RESID 8 (S): N 115.700 115.700 115.170 0.530 RESID 8 (S): C 175.100 175.100 173.619 1.481 RESID 8 (S): CA 54.660 54.660 57.684 -3.024 RESID 8 (S): CB 65.820 65.820 65.613 0.207 RESID 9 (G): N 112.600 112.600 108.381 4.219 RESID 9 (G): C 173.000 173.000 172.865 0.135 RESID 9 (G): CA 47.100 47.100 44.710 2.390 RESID 10 (Y): N 120.400 120.400 118.880 1.520 RESID 10 (Y): C 173.000 173.000 175.164 -2.164 RESID 10 (Y): CA 56.420 56.420 57.210 -0.790 RESID 10 (Y): CB 41.030 41.030 38.969 2.061 RESID 11 (E): N 129.200 129.200 123.175 6.025 RESID 11 (E): C 173.300 173.300 175.162 -1.862 RESID 11 (E): CA 53.920 53.920 55.814 -1.894 RESID 11 (E): CB 32.160 32.160 31.056 1.104 RESID 12 (V): N 125.300 125.300 121.101 4.199 RESID 12 (V): C 175.100 175.100 174.130 0.970 RESID 12 (V): CA 60.220 60.220 61.357 -1.137 RESID 12 (V): CB 34.080 34.080 33.203 0.877 RESID 13 (H): N 125.700 125.700 125.508 0.192 RESID 13 (H): C 172.700 172.700 174.105 -1.405 RESID 13 (H): CA 50.870 50.870 55.869 -4.999 RESID 13 (H): CB 31.560 31.560 31.626 -0.066 RESID 15 (Q): N 123.200 123.200 123.110 0.090 RESID 15 (Q): C 173.800 173.800 174.351 -0.551 RESID 15 (Q): CA 53.990 53.990 54.257 -0.267 RESID 15 (Q): CB 32.980 32.980 32.273 0.707 RESID 16 (K): N 120.200 120.200 120.545 -0.345 RESID 16 (K): C 173.500 173.500 174.444 -0.944 RESID 16 (K): CA 54.180 54.180 56.850 -2.670 RESID 16 (K): CB 35.960 35.960 33.195 2.765 RESID 17 (L): N 126.300 126.300 123.858 2.442 RESID 17 (L): C 174.200 174.200 176.214 -2.014 RESID 17 (L): CA 53.640 53.640 53.959 -0.319 RESID 17 (L): CB 43.690 43.690 43.676 0.014 RESID 18 (V): N 123.100 123.100 120.946 2.154 RESID 18 (V): C 172.000 172.000 175.172 -3.172 RESID 18 (V): CA 61.240 61.240 62.144 -0.904 RESID 18 (V): CB 33.190 33.190 32.562 0.628 RESID 19 (F): N 128.200 128.200 124.945 3.255 RESID 19 (F): C 174.500 174.500 175.257 -0.757 RESID 19 (F): CA 54.550 54.550 57.234 -2.684 RESID 19 (F): CB 41.470 41.470 40.625 0.845 RESID 20 (F): N 119.000 119.000 121.887 -2.887 RESID 20 (F): C 176.800 176.800 175.696 1.104 RESID 20 (F): CA 57.010 57.010 57.801 -0.791 RESID 20 (F): CB 34.150 34.150 37.670 -3.520 RESID 21 (A): N 117.000 117.000 124.267 -7.267 RESID 21 (A): C 176.300 176.300 177.689 -1.389 RESID 21 (A): CA 56.990 56.990 52.885 4.106 RESID 21 (A): CB 18.500 18.500 19.648 -1.148 RESID 22 (E): N 113.800 113.800 121.490 -7.690 RESID 22 (E): CA 54.980 54.980 56.126 -1.146 RESID 22 (E): CB 33.800 33.800 29.071 4.729 RESID 23 (D): N 130.900 130.900 123.146 7.754 RESID 23 (D): C 174.600 174.600 175.619 -1.019 RESID 23 (D): CA 52.280 52.280 53.344 -1.064 RESID 23 (D): CB 42.780 42.780 41.795 0.985 RESID 24 (V): N 122.800 122.800 121.011 1.789 RESID 24 (V): C 178.300 178.300 176.268 2.032 RESID 24 (V): CA 59.690 59.690 62.700 -3.010 RESID 24 (V): CB 34.590 34.590 32.567 2.023 RESID 25 (G): N 110.100 110.100 108.712 1.388 RESID 25 (G): C 172.600 172.600 174.544 -1.944 RESID 25 (G): CA 46.750 46.750 44.592 2.158 RESID 26 (S): N 111.200 111.200 114.920 -3.720 RESID 26 (S): C 173.500 173.500 175.079 -1.579 RESID 26 (S): CA 56.880 56.880 57.524 -0.644 RESID 26 (S): CB 64.760 64.760 64.383 0.377 RESID 27 (N): N 113.400 113.400 119.527 -6.127 RESID 27 (N): C 175.700 175.700 174.648 1.052 RESID 27 (N): CA 52.450 52.450 53.546 -1.096 RESID 27 (N): CB 42.880 42.880 37.342 5.538 RESID 28 (K): N 123.600 123.600 124.305 -0.705 RESID 28 (K): C 175.100 175.100 177.252 -2.152 RESID 28 (K): CA 53.800 53.800 56.090 -2.289 RESID 28 (K): CB 36.930 36.930 33.166 3.764 RESID 29 (G): N 113.800 113.800 109.252 4.548 RESID 29 (G): C 171.900 171.900 173.835 -1.935 RESID 29 (G): CA 48.570 48.570 44.492 4.077 RESID 30 (A): N 119.600 119.600 122.362 -2.762 RESID 30 (A): C 175.100 175.100 177.036 -1.936 RESID 30 (A): CA 50.270 50.270 51.578 -1.308 RESID 30 (A): CB 23.490 23.490 19.297 4.192 RESID 31 (I): N 117.100 117.100 122.764 -5.664 RESID 31 (I): C 172.800 172.800 175.579 -2.779 RESID 31 (I): CA 56.330 56.330 61.483 -5.153 RESID 31 (I): CB 38.430 38.430 38.686 -0.256 RESID 32 (I): N 124.700 124.700 124.154 0.546 RESID 32 (I): C 175.900 175.900 175.729 0.171 RESID 32 (I): CA 58.500 58.500 60.280 -1.780 RESID 32 (I): CB 41.080 41.080 39.926 1.154 RESID 33 (G): N 113.900 113.900 107.240 6.660 RESID 33 (G): C 171.600 171.600 174.037 -2.437 RESID 33 (G): CA 48.550 48.550 45.540 3.010 RESID 34 (L): N 123.000 123.000 121.009 1.991 RESID 34 (L): C 173.800 173.800 176.204 -2.404 RESID 34 (L): CA 54.160 54.160 55.236 -1.076 RESID 34 (L): CB 45.200 45.200 42.240 2.960 RESID 35 (M): N 125.100 125.100 124.773 0.327 RESID 35 (M): C 173.400 173.400 174.343 -0.943 RESID 35 (M): CA 53.470 53.470 54.846 -1.376 RESID 35 (M): CB 37.340 37.340 34.907 2.433 RESID 36 (V): N 125.200 125.200 120.958 4.242 RESID 36 (V): C 175.800 175.800 174.439 1.361 RESID 36 (V): CA 58.940 58.940 61.658 -2.718 RESID 36 (V): CB 35.040 35.040 34.051 0.989 RESID 37 (G): N 116.100 116.100 108.350 7.750 RESID 37 (G): C 173.400 173.400 174.467 -1.067 RESID 37 (G): CA 47.750 47.750 45.251 2.499 RESID 38 (G): N 106.000 106.000 108.333 -2.333 RESID 38 (G): C 169.800 169.800 172.480 -2.680 RESID 38 (G): CA 44.870 44.870 44.610 0.260 RESID 39 (V): N 117.900 117.900 117.462 0.438 RESID 39 (V): C 172.700 172.700 175.891 -3.191 RESID 39 (V): CA 60.240 60.240 60.607 -0.367 RESID 39 (V): CB 36.090 36.090 33.011 3.079 N HA C CA CB H RESID 3 (E): -2.643 ----- -1.636 -1.892 2.594 ----- RESID 4 (F): 2.829 ----- -2.764 -1.210 0.835 ----- RESID 5 (R): 3.315 ----- -1.320 -1.421 0.422 ----- RESID 6 (H): 0.997 ----- -2.271 -5.043 0.214 ----- RESID 7 (D): 2.614 ----- -2.096 -2.535 0.799 ----- RESID 8 (S): 0.530 ----- 1.481 -3.024 0.207 ----- RESID 9 (G): 4.219 ----- 0.135 2.390 ----- ----- RESID 10 (Y): 1.520 ----- -2.164 -0.790 2.061 ----- RESID 11 (E): 6.025 ----- -1.862 -1.894 1.104 ----- RESID 12 (V): 4.199 ----- 0.970 -1.137 0.877 ----- RESID 13 (H): 0.192 ----- -1.405 -4.999 -0.066 ----- RESID 15 (Q): 0.090 ----- -0.551 -0.267 0.707 ----- RESID 16 (K): -0.345 ----- -0.944 -2.670 2.765 ----- RESID 17 (L): 2.442 ----- -2.014 -0.319 0.014 ----- RESID 18 (V): 2.154 ----- -3.172 -0.904 0.628 ----- RESID 19 (F): 3.255 ----- -0.757 -2.684 0.845 ----- RESID 20 (F): -2.887 ----- 1.104 -0.791 -3.520 ----- RESID 21 (A): -7.267 ----- -1.389 4.106 -1.148 ----- RESID 22 (E): -7.690 ----- ----- -1.146 4.729 ----- RESID 23 (D): 7.754 ----- -1.019 -1.064 0.985 ----- RESID 24 (V): 1.789 ----- 2.032 -3.010 2.023 ----- RESID 25 (G): 1.388 ----- -1.944 2.158 ----- ----- RESID 26 (S): -3.720 ----- -1.579 -0.644 0.377 ----- RESID 27 (N): -6.127 ----- 1.052 -1.096 5.538 ----- RESID 28 (K): -0.705 ----- -2.152 -2.289 3.764 ----- RESID 29 (G): 4.548 ----- -1.935 4.077 ----- ----- RESID 30 (A): -2.762 ----- -1.936 -1.308 4.192 ----- RESID 31 (I): -5.664 ----- -2.779 -5.153 -0.256 ----- RESID 32 (I): 0.546 ----- 0.171 -1.780 1.154 ----- RESID 33 (G): 6.660 ----- -2.437 3.010 ----- ----- RESID 34 (L): 1.991 ----- -2.404 -1.076 2.960 ----- RESID 35 (M): 0.327 ----- -0.943 -1.376 2.433 ----- RESID 36 (V): 4.242 ----- 1.361 -2.718 0.989 ----- RESID 37 (G): 7.750 ----- -1.067 2.499 ----- ----- RESID 38 (G): -2.333 ----- -2.680 0.260 ----- ----- RESID 39 (V): 0.438 ----- -3.191 -0.367 3.079 ----- DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 37 Average Difference: -0.737 +/- 3.892 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.842 ppm Count: 36 Average Difference: 1.217 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 2.445 ppm Count: 37 Average Difference: 1.048 +/- 2.239 ppm DATA CS_STAT_INFO CB RMS: 2.378 ppm Count: 31 Average Difference: -1.481 +/- 1.891 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 2 (A): N 120.400 120.400 122.793 -2.393 RESID 2 (A): C 175.200 175.200 176.914 -1.714 RESID 2 (A): CA 50.100 50.100 52.782 -2.682 RESID 2 (A): CB 24.140 24.140 19.545 4.595 RESID 3 (E): N 120.100 120.100 122.724 -2.624 RESID 3 (E): C 173.200 173.200 174.853 -1.653 RESID 3 (E): CA 54.420 54.420 56.344 -1.924 RESID 3 (E): CB 33.660 33.660 31.029 2.631 RESID 4 (F): N 125.600 125.600 122.644 2.956 RESID 4 (F): C 173.300 173.300 176.039 -2.739 RESID 4 (F): CA 56.590 56.590 57.767 -1.177 RESID 4 (F): CB 40.770 40.770 39.969 0.801 RESID 5 (R): N 124.600 124.600 121.184 3.416 RESID 5 (R): C 173.400 173.400 174.701 -1.301 RESID 5 (R): CA 54.190 54.190 55.648 -1.458 RESID 5 (R): CB 32.600 32.600 32.113 0.487 RESID 6 (H): N 124.700 124.700 123.466 1.234 RESID 6 (H): C 171.700 171.700 173.883 -2.183 RESID 6 (H): CA 50.570 50.570 55.569 -4.999 RESID 6 (H): CB 31.450 31.450 31.174 0.276 RESID 7 (D): N 129.400 129.400 125.903 3.497 RESID 7 (D): C 173.600 173.600 175.723 -2.123 RESID 7 (D): CA 51.940 51.940 54.428 -2.487 RESID 7 (D): CB 42.340 42.340 41.557 0.783 RESID 8 (S): N 115.700 115.700 115.207 0.493 RESID 8 (S): C 175.100 175.100 173.633 1.467 RESID 8 (S): CA 54.660 54.660 57.726 -3.066 RESID 8 (S): CB 65.820 65.820 65.429 0.391 RESID 9 (G): N 112.600 112.600 108.383 4.217 RESID 9 (G): C 173.000 173.000 172.863 0.137 RESID 9 (G): CA 47.100 47.100 44.694 2.406 RESID 10 (Y): N 120.400 120.400 118.832 1.568 RESID 10 (Y): C 173.000 173.000 175.169 -2.169 RESID 10 (Y): CA 56.420 56.420 57.243 -0.823 RESID 10 (Y): CB 41.030 41.030 38.967 2.063 RESID 11 (E): N 129.200 129.200 123.184 6.016 RESID 11 (E): C 173.300 173.300 175.162 -1.862 RESID 11 (E): CA 53.920 53.920 55.809 -1.889 RESID 11 (E): CB 32.160 32.160 31.047 1.113 RESID 12 (V): N 125.300 125.300 121.123 4.177 RESID 12 (V): C 175.100 175.100 174.123 0.977 RESID 12 (V): CA 60.220 60.220 61.339 -1.119 RESID 12 (V): CB 34.080 34.080 33.220 0.860 RESID 13 (H): N 125.700 125.700 125.605 0.095 RESID 13 (H): C 172.700 172.700 174.117 -1.417 RESID 13 (H): CA 50.870 50.870 55.898 -5.029 RESID 13 (H): CB 31.560 31.560 31.551 0.009 RESID 15 (Q): N 123.200 123.200 123.129 0.071 RESID 15 (Q): C 173.800 173.800 174.411 -0.611 RESID 15 (Q): CA 53.990 53.990 54.299 -0.309 RESID 15 (Q): CB 32.980 32.980 32.211 0.769 RESID 16 (K): N 120.200 120.200 120.623 -0.423 RESID 16 (K): C 173.500 173.500 174.506 -1.006 RESID 16 (K): CA 54.180 54.180 56.827 -2.647 RESID 16 (K): CB 35.960 35.960 33.206 2.754 RESID 17 (L): N 126.300 126.300 124.238 2.062 RESID 17 (L): C 174.200 174.200 176.442 -2.242 RESID 17 (L): CA 53.640 53.640 54.164 -0.524 RESID 17 (L): CB 43.690 43.690 44.357 -0.667 RESID 18 (V): N 123.100 123.100 121.135 1.965 RESID 18 (V): C 172.000 172.000 175.230 -3.230 RESID 18 (V): CA 61.240 61.240 62.238 -0.998 RESID 18 (V): CB 33.190 33.190 32.545 0.645 RESID 19 (F): N 128.200 128.200 125.069 3.131 RESID 19 (F): C 174.500 174.500 175.227 -0.727 RESID 19 (F): CA 54.550 54.550 57.357 -2.807 RESID 19 (F): CB 41.470 41.470 40.764 0.706 RESID 20 (F): N 119.000 119.000 121.779 -2.779 RESID 20 (F): C 176.800 176.800 175.648 1.152 RESID 20 (F): CA 57.010 57.010 57.797 -0.787 RESID 20 (F): CB 34.150 34.150 37.680 -3.530 RESID 21 (A): N 117.000 117.000 124.182 -7.182 RESID 21 (A): C 176.300 176.300 177.681 -1.381 RESID 21 (A): CA 56.990 56.990 52.827 4.163 RESID 21 (A): CB 18.500 18.500 19.659 -1.159 RESID 22 (E): N 113.800 113.800 121.504 -7.704 RESID 22 (E): CA 54.980 54.980 56.145 -1.165 RESID 22 (E): CB 33.800 33.800 29.118 4.682 RESID 23 (D): N 130.900 130.900 123.380 7.520 RESID 23 (D): C 174.600 174.600 175.632 -1.032 RESID 23 (D): CA 52.280 52.280 53.364 -1.084 RESID 23 (D): CB 42.780 42.780 41.771 1.009 RESID 24 (V): N 122.800 122.800 121.686 1.114 RESID 24 (V): C 178.300 178.300 176.215 2.085 RESID 24 (V): CA 59.690 59.690 62.805 -3.115 RESID 24 (V): CB 34.590 34.590 32.556 2.034 RESID 25 (G): N 110.100 110.100 109.220 0.880 RESID 25 (G): C 172.600 172.600 174.269 -1.669 RESID 25 (G): CA 46.750 46.750 44.699 2.051 RESID 26 (S): N 111.200 111.200 114.657 -3.457 RESID 26 (S): C 173.500 173.500 175.091 -1.591 RESID 26 (S): CA 56.880 56.880 57.632 -0.751 RESID 26 (S): CB 64.760 64.760 64.258 0.502 RESID 27 (N): N 113.400 113.400 119.342 -5.942 RESID 27 (N): C 175.700 175.700 174.622 1.078 RESID 27 (N): CA 52.450 52.450 53.560 -1.110 RESID 27 (N): CB 42.880 42.880 37.270 5.610 RESID 28 (K): N 123.600 123.600 124.323 -0.723 RESID 28 (K): C 175.100 175.100 177.309 -2.209 RESID 28 (K): CA 53.800 53.800 56.246 -2.446 RESID 28 (K): CB 36.930 36.930 33.026 3.904 RESID 29 (G): N 113.800 113.800 110.073 3.727 RESID 29 (G): C 171.900 171.900 173.815 -1.915 RESID 29 (G): CA 48.570 48.570 44.548 4.022 RESID 30 (A): N 119.600 119.600 122.587 -2.987 RESID 30 (A): C 175.100 175.100 176.964 -1.864 RESID 30 (A): CA 50.270 50.270 51.829 -1.559 RESID 30 (A): CB 23.490 23.490 19.405 4.085 RESID 31 (I): N 117.100 117.100 122.696 -5.596 RESID 31 (I): C 172.800 172.800 175.314 -2.514 RESID 31 (I): CA 56.330 56.330 61.362 -5.032 RESID 31 (I): CB 38.430 38.430 38.579 -0.149 RESID 32 (I): N 124.700 124.700 124.890 -0.190 RESID 32 (I): C 175.900 175.900 175.753 0.147 RESID 32 (I): CA 58.500 58.500 60.339 -1.839 RESID 32 (I): CB 41.080 41.080 39.553 1.527 RESID 33 (G): N 113.900 113.900 107.290 6.610 RESID 33 (G): C 171.600 171.600 173.990 -2.390 RESID 33 (G): CA 48.550 48.550 45.562 2.988 RESID 34 (L): N 123.000 123.000 121.225 1.775 RESID 34 (L): C 173.800 173.800 176.090 -2.290 RESID 34 (L): CA 54.160 54.160 55.157 -0.997 RESID 34 (L): CB 45.200 45.200 42.233 2.967 RESID 35 (M): N 125.100 125.100 125.179 -0.079 RESID 35 (M): C 173.400 173.400 174.264 -0.864 RESID 35 (M): CA 53.470 53.470 55.295 -1.825 RESID 35 (M): CB 37.340 37.340 34.362 2.978 RESID 36 (V): N 125.200 125.200 122.558 2.642 RESID 36 (V): C 175.800 175.800 175.087 0.713 RESID 36 (V): CA 58.940 58.940 61.105 -2.166 RESID 36 (V): CB 35.040 35.040 34.155 0.885 RESID 37 (G): N 116.100 116.100 108.579 7.521 RESID 37 (G): C 173.400 173.400 174.427 -1.027 RESID 37 (G): CA 47.750 47.750 45.185 2.565 RESID 38 (G): N 106.000 106.000 108.511 -2.511 RESID 38 (G): C 169.800 169.800 172.511 -2.711 RESID 38 (G): CA 44.870 44.870 44.394 0.476 RESID 39 (V): N 117.900 117.900 117.012 0.888 RESID 39 (V): C 172.700 172.700 175.755 -3.055 RESID 39 (V): CA 60.240 60.240 60.746 -0.506 RESID 39 (V): CB 36.090 36.090 33.851 2.239 N HA C CA CB H RESID 3 (E): -2.624 ----- -1.653 -1.924 2.631 ----- RESID 4 (F): 2.956 ----- -2.739 -1.177 0.801 ----- RESID 5 (R): 3.416 ----- -1.301 -1.458 0.487 ----- RESID 6 (H): 1.234 ----- -2.183 -4.999 0.276 ----- RESID 7 (D): 3.497 ----- -2.123 -2.487 0.783 ----- RESID 8 (S): 0.493 ----- 1.467 -3.066 0.391 ----- RESID 9 (G): 4.217 ----- 0.137 2.406 ----- ----- RESID 10 (Y): 1.568 ----- -2.169 -0.823 2.063 ----- RESID 11 (E): 6.016 ----- -1.862 -1.889 1.113 ----- RESID 12 (V): 4.177 ----- 0.977 -1.119 0.860 ----- RESID 13 (H): 0.095 ----- -1.417 -5.029 0.009 ----- RESID 15 (Q): 0.071 ----- -0.611 -0.309 0.769 ----- RESID 16 (K): -0.423 ----- -1.006 -2.647 2.754 ----- RESID 17 (L): 2.062 ----- -2.242 -0.524 -0.667 ----- RESID 18 (V): 1.965 ----- -3.230 -0.998 0.645 ----- RESID 19 (F): 3.131 ----- -0.727 -2.807 0.706 ----- RESID 20 (F): -2.779 ----- 1.152 -0.787 -3.530 ----- RESID 21 (A): -7.182 ----- -1.381 4.163 -1.159 ----- RESID 22 (E): -7.704 ----- ----- -1.165 4.682 ----- RESID 23 (D): 7.520 ----- -1.032 -1.084 1.009 ----- RESID 24 (V): 1.114 ----- 2.085 -3.115 2.034 ----- RESID 25 (G): 0.880 ----- -1.669 2.051 ----- ----- RESID 26 (S): -3.457 ----- -1.591 -0.751 0.502 ----- RESID 27 (N): -5.942 ----- 1.078 -1.110 5.610 ----- RESID 28 (K): -0.723 ----- -2.209 -2.446 3.904 ----- RESID 29 (G): 3.727 ----- -1.915 4.022 ----- ----- RESID 30 (A): -2.987 ----- -1.864 -1.559 4.085 ----- RESID 31 (I): -5.596 ----- -2.514 -5.032 -0.149 ----- RESID 32 (I): -0.190 ----- 0.147 -1.839 1.527 ----- RESID 33 (G): 6.610 ----- -2.390 2.988 ----- ----- RESID 34 (L): 1.775 ----- -2.290 -0.997 2.967 ----- RESID 35 (M): -0.079 ----- -0.864 -1.825 2.978 ----- RESID 36 (V): 2.642 ----- 0.713 -2.166 0.885 ----- RESID 37 (G): 7.521 ----- -1.027 2.565 ----- ----- RESID 38 (G): -2.511 ----- -2.711 0.476 ----- ----- RESID 39 (V): 0.888 ----- -3.055 -0.506 2.239 ----- DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 37 Average Difference: -0.621 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.812 ppm Count: 36 Average Difference: 1.215 +/- 1.364 ppm DATA CS_STAT_INFO CA RMS: 2.451 ppm Count: 37 Average Difference: 1.072 +/- 2.235 ppm DATA CS_STAT_INFO CB RMS: 2.382 ppm Count: 31 Average Difference: -1.477 +/- 1.899 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 2 (A): N 120.400 120.400 122.727 -2.327 RESID 2 (A): C 175.200 175.200 177.039 -1.839 RESID 2 (A): CA 50.100 50.100 52.724 -2.624 RESID 2 (A): CB 24.140 24.140 19.423 4.717 RESID 3 (E): N 120.100 120.100 122.766 -2.666 RESID 3 (E): C 173.200 173.200 174.838 -1.638 RESID 3 (E): CA 54.420 54.420 56.324 -1.904 RESID 3 (E): CB 33.660 33.660 31.052 2.608 RESID 4 (F): N 125.600 125.600 122.722 2.878 RESID 4 (F): C 173.300 173.300 176.054 -2.754 RESID 4 (F): CA 56.590 56.590 57.790 -1.200 RESID 4 (F): CB 40.770 40.770 39.946 0.824 RESID 5 (R): N 124.600 124.600 121.253 3.347 RESID 5 (R): C 173.400 173.400 174.708 -1.308 RESID 5 (R): CA 54.190 54.190 55.635 -1.445 RESID 5 (R): CB 32.600 32.600 32.143 0.457 RESID 6 (H): N 124.700 124.700 123.455 1.245 RESID 6 (H): C 171.700 171.700 173.884 -2.184 RESID 6 (H): CA 50.570 50.570 55.583 -5.013 RESID 6 (H): CB 31.450 31.450 31.175 0.275 RESID 7 (D): N 129.400 129.400 125.924 3.476 RESID 7 (D): C 173.600 173.600 175.712 -2.112 RESID 7 (D): CA 51.940 51.940 54.416 -2.477 RESID 7 (D): CB 42.340 42.340 41.554 0.786 RESID 8 (S): N 115.700 115.700 115.203 0.497 RESID 8 (S): C 175.100 175.100 173.633 1.467 RESID 8 (S): CA 54.660 54.660 57.725 -3.065 RESID 8 (S): CB 65.820 65.820 65.428 0.392 RESID 9 (G): N 112.600 112.600 108.372 4.228 RESID 9 (G): C 173.000 173.000 172.863 0.137 RESID 9 (G): CA 47.100 47.100 44.697 2.403 RESID 10 (Y): N 120.400 120.400 118.834 1.566 RESID 10 (Y): C 173.000 173.000 175.161 -2.161 RESID 10 (Y): CA 56.420 56.420 57.244 -0.824 RESID 10 (Y): CB 41.030 41.030 38.973 2.057 RESID 11 (E): N 129.200 129.200 123.168 6.032 RESID 11 (E): C 173.300 173.300 175.152 -1.852 RESID 11 (E): CA 53.920 53.920 55.790 -1.870 RESID 11 (E): CB 32.160 32.160 31.080 1.080 RESID 12 (V): N 125.300 125.300 121.100 4.200 RESID 12 (V): C 175.100 175.100 174.131 0.969 RESID 12 (V): CA 60.220 60.220 61.342 -1.122 RESID 12 (V): CB 34.080 34.080 33.217 0.863 RESID 13 (H): N 125.700 125.700 125.614 0.086 RESID 13 (H): C 172.700 172.700 174.120 -1.420 RESID 13 (H): CA 50.870 50.870 55.893 -5.023 RESID 13 (H): CB 31.560 31.560 31.549 0.011 RESID 15 (Q): N 123.200 123.200 123.095 0.105 RESID 15 (Q): C 173.800 173.800 174.378 -0.578 RESID 15 (Q): CA 53.990 53.990 54.275 -0.285 RESID 15 (Q): CB 32.980 32.980 32.305 0.675 RESID 16 (K): N 120.200 120.200 120.403 -0.203 RESID 16 (K): C 173.500 173.500 174.449 -0.949 RESID 16 (K): CA 54.180 54.180 56.380 -2.200 RESID 16 (K): CB 35.960 35.960 33.657 2.304 RESID 17 (L): N 126.300 126.300 125.747 0.553 RESID 17 (L): C 174.200 174.200 175.989 -1.789 RESID 17 (L): CA 53.640 53.640 53.983 -0.343 RESID 17 (L): CB 43.690 43.690 44.104 -0.414 RESID 18 (V): N 123.100 123.100 121.156 1.944 RESID 18 (V): C 172.000 172.000 175.234 -3.234 RESID 18 (V): CA 61.240 61.240 62.234 -0.994 RESID 18 (V): CB 33.190 33.190 32.550 0.640 RESID 19 (F): N 128.200 128.200 125.047 3.153 RESID 19 (F): C 174.500 174.500 175.233 -0.733 RESID 19 (F): CA 54.550 54.550 57.366 -2.816 RESID 19 (F): CB 41.470 41.470 40.774 0.696 RESID 20 (F): N 119.000 119.000 121.751 -2.751 RESID 20 (F): C 176.800 176.800 175.644 1.156 RESID 20 (F): CA 57.010 57.010 57.799 -0.789 RESID 20 (F): CB 34.150 34.150 37.725 -3.575 RESID 21 (A): N 117.000 117.000 124.127 -7.127 RESID 21 (A): C 176.300 176.300 177.671 -1.371 RESID 21 (A): CA 56.990 56.990 52.833 4.157 RESID 21 (A): CB 18.500 18.500 19.651 -1.151 RESID 22 (E): N 113.800 113.800 121.702 -7.902 RESID 22 (E): CA 54.980 54.980 56.120 -1.140 RESID 22 (E): CB 33.800 33.800 29.174 4.626 RESID 23 (D): N 130.900 130.900 124.408 6.492 RESID 23 (D): C 174.600 174.600 175.796 -1.196 RESID 23 (D): CA 52.280 52.280 53.349 -1.069 RESID 23 (D): CB 42.780 42.780 41.712 1.068 RESID 24 (V): N 122.800 122.800 121.201 1.599 RESID 24 (V): C 178.300 178.300 176.501 1.799 RESID 24 (V): CA 59.690 59.690 62.851 -3.161 RESID 24 (V): CB 34.590 34.590 32.531 2.059 RESID 25 (G): N 110.100 110.100 109.132 0.968 RESID 25 (G): C 172.600 172.600 174.544 -1.944 RESID 25 (G): CA 46.750 46.750 44.639 2.111 RESID 26 (S): N 111.200 111.200 114.927 -3.727 RESID 26 (S): C 173.500 173.500 175.103 -1.603 RESID 26 (S): CA 56.880 56.880 57.677 -0.797 RESID 26 (S): CB 64.760 64.760 64.376 0.384 RESID 27 (N): N 113.400 113.400 119.604 -6.204 RESID 27 (N): C 175.700 175.700 174.639 1.061 RESID 27 (N): CA 52.450 52.450 53.436 -0.986 RESID 27 (N): CB 42.880 42.880 37.329 5.551 RESID 28 (K): N 123.600 123.600 124.292 -0.692 RESID 28 (K): C 175.100 175.100 177.310 -2.210 RESID 28 (K): CA 53.800 53.800 56.254 -2.454 RESID 28 (K): CB 36.930 36.930 33.016 3.914 RESID 29 (G): N 113.800 113.800 110.103 3.697 RESID 29 (G): C 171.900 171.900 173.818 -1.918 RESID 29 (G): CA 48.570 48.570 44.553 4.016 RESID 30 (A): N 119.600 119.600 122.603 -3.003 RESID 30 (A): C 175.100 175.100 176.958 -1.858 RESID 30 (A): CA 50.270 50.270 51.825 -1.555 RESID 30 (A): CB 23.490 23.490 19.405 4.085 RESID 31 (I): N 117.100 117.100 122.660 -5.560 RESID 31 (I): C 172.800 172.800 175.311 -2.511 RESID 31 (I): CA 56.330 56.330 61.364 -5.034 RESID 31 (I): CB 38.430 38.430 38.563 -0.133 RESID 32 (I): N 124.700 124.700 124.922 -0.222 RESID 32 (I): C 175.900 175.900 175.775 0.125 RESID 32 (I): CA 58.500 58.500 60.329 -1.829 RESID 32 (I): CB 41.080 41.080 39.554 1.526 RESID 33 (G): N 113.900 113.900 107.307 6.593 RESID 33 (G): C 171.600 171.600 173.994 -2.394 RESID 33 (G): CA 48.550 48.550 45.566 2.984 RESID 34 (L): N 123.000 123.000 121.190 1.810 RESID 34 (L): C 173.800 173.800 176.097 -2.297 RESID 34 (L): CA 54.160 54.160 55.145 -0.985 RESID 34 (L): CB 45.200 45.200 42.248 2.952 RESID 35 (M): N 125.100 125.100 124.949 0.151 RESID 35 (M): C 173.400 173.400 174.339 -0.939 RESID 35 (M): CA 53.470 53.470 54.888 -1.418 RESID 35 (M): CB 37.340 37.340 34.812 2.527 RESID 36 (V): N 125.200 125.200 120.770 4.430 RESID 36 (V): C 175.800 175.800 174.884 0.916 RESID 36 (V): CA 58.940 58.940 61.761 -2.821 RESID 36 (V): CB 35.040 35.040 34.131 0.909 RESID 37 (G): N 116.100 116.100 110.114 5.986 RESID 37 (G): C 173.400 173.400 174.473 -1.073 RESID 37 (G): CA 47.750 47.750 45.801 1.949 RESID 38 (G): N 106.000 106.000 107.302 -1.302 RESID 38 (G): C 169.800 169.800 172.411 -2.611 RESID 38 (G): CA 44.870 44.870 44.343 0.527 RESID 39 (V): N 117.900 117.900 116.997 0.903 RESID 39 (V): C 172.700 172.700 175.740 -3.040 RESID 39 (V): CA 60.240 60.240 60.762 -0.522 RESID 39 (V): CB 36.090 36.090 33.872 2.218 N HA C CA CB H RESID 3 (E): -2.666 ----- -1.638 -1.904 2.608 ----- RESID 4 (F): 2.878 ----- -2.754 -1.200 0.824 ----- RESID 5 (R): 3.347 ----- -1.308 -1.445 0.457 ----- RESID 6 (H): 1.245 ----- -2.184 -5.013 0.275 ----- RESID 7 (D): 3.476 ----- -2.112 -2.477 0.786 ----- RESID 8 (S): 0.497 ----- 1.467 -3.065 0.392 ----- RESID 9 (G): 4.228 ----- 0.137 2.403 ----- ----- RESID 10 (Y): 1.566 ----- -2.161 -0.824 2.057 ----- RESID 11 (E): 6.032 ----- -1.852 -1.870 1.080 ----- RESID 12 (V): 4.200 ----- 0.969 -1.122 0.863 ----- RESID 13 (H): 0.086 ----- -1.420 -5.023 0.011 ----- RESID 15 (Q): 0.105 ----- -0.578 -0.285 0.675 ----- RESID 16 (K): -0.203 ----- -0.949 -2.200 2.304 ----- RESID 17 (L): 0.553 ----- -1.789 -0.343 -0.414 ----- RESID 18 (V): 1.944 ----- -3.234 -0.994 0.640 ----- RESID 19 (F): 3.153 ----- -0.733 -2.816 0.696 ----- RESID 20 (F): -2.751 ----- 1.156 -0.789 -3.575 ----- RESID 21 (A): -7.127 ----- -1.371 4.157 -1.151 ----- RESID 22 (E): -7.902 ----- ----- -1.140 4.626 ----- RESID 23 (D): 6.492 ----- -1.196 -1.069 1.068 ----- RESID 24 (V): 1.599 ----- 1.799 -3.161 2.059 ----- RESID 25 (G): 0.968 ----- -1.944 2.111 ----- ----- RESID 26 (S): -3.727 ----- -1.603 -0.797 0.384 ----- RESID 27 (N): -6.204 ----- 1.061 -0.986 5.551 ----- RESID 28 (K): -0.692 ----- -2.210 -2.454 3.914 ----- RESID 29 (G): 3.697 ----- -1.918 4.016 ----- ----- RESID 30 (A): -3.003 ----- -1.858 -1.555 4.085 ----- RESID 31 (I): -5.560 ----- -2.511 -5.034 -0.133 ----- RESID 32 (I): -0.222 ----- 0.125 -1.829 1.526 ----- RESID 33 (G): 6.593 ----- -2.394 2.984 ----- ----- RESID 34 (L): 1.810 ----- -2.297 -0.985 2.952 ----- RESID 35 (M): 0.151 ----- -0.939 -1.418 2.527 ----- RESID 36 (V): 4.430 ----- 0.916 -2.821 0.909 ----- RESID 37 (G): 5.986 ----- -1.073 1.949 ----- ----- RESID 38 (G): -1.302 ----- -2.611 0.527 ----- ----- RESID 39 (V): 0.903 ----- -3.040 -0.522 2.218 ----- DATA CS_STAT_INFO N RMS: 3.720 ppm Count: 37 Average Difference: -0.601 +/- 3.722 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.802 ppm Count: 36 Average Difference: 1.219 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 2.433 ppm Count: 37 Average Difference: 1.071 +/- 2.214 ppm DATA CS_STAT_INFO CB RMS: 2.347 ppm Count: 31 Average Difference: -1.449 +/- 1.877 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 2 (A): N 120.400 120.400 122.626 -2.226 RESID 2 (A): C 175.200 175.200 176.940 -1.740 RESID 2 (A): CA 50.100 50.100 52.679 -2.579 RESID 2 (A): CB 24.140 24.140 19.305 4.835 RESID 3 (E): N 120.100 120.100 122.591 -2.491 RESID 3 (E): C 173.200 173.200 174.755 -1.555 RESID 3 (E): CA 54.420 54.420 56.209 -1.789 RESID 3 (E): CB 33.660 33.660 31.082 2.578 RESID 4 (F): N 125.600 125.600 123.183 2.417 RESID 4 (F): C 173.300 173.300 175.787 -2.487 RESID 4 (F): CA 56.590 56.590 57.893 -1.303 RESID 4 (F): CB 40.770 40.770 40.031 0.739 RESID 5 (R): N 124.600 124.600 122.677 1.923 RESID 5 (R): C 173.400 173.400 174.311 -0.911 RESID 5 (R): CA 54.190 54.190 55.239 -1.049 RESID 5 (R): CB 32.600 32.600 33.103 -0.503 RESID 6 (H): N 124.700 124.700 120.577 4.123 RESID 6 (H): C 171.700 171.700 174.307 -2.607 RESID 6 (H): CA 50.570 50.570 55.945 -5.375 RESID 6 (H): CB 31.450 31.450 31.194 0.256 RESID 7 (D): N 129.400 129.400 124.261 5.139 RESID 7 (D): C 173.600 173.600 176.276 -2.676 RESID 7 (D): CA 51.940 51.940 54.748 -2.808 RESID 7 (D): CB 42.340 42.340 41.479 0.861 RESID 8 (S): N 115.700 115.700 115.285 0.415 RESID 8 (S): C 175.100 175.100 173.144 1.956 RESID 8 (S): CA 54.660 54.660 58.020 -3.360 RESID 8 (S): CB 65.820 65.820 65.365 0.455 RESID 9 (G): N 112.600 112.600 111.717 0.883 RESID 9 (G): C 173.000 173.000 172.918 0.082 RESID 9 (G): CA 47.100 47.100 44.831 2.269 RESID 10 (Y): N 120.400 120.400 120.478 -0.078 RESID 10 (Y): C 173.000 173.000 175.357 -2.357 RESID 10 (Y): CA 56.420 56.420 57.255 -0.835 RESID 10 (Y): CB 41.030 41.030 38.828 2.202 RESID 11 (E): N 129.200 129.200 124.533 4.667 RESID 11 (E): C 173.300 173.300 175.280 -1.980 RESID 11 (E): CA 53.920 53.920 55.790 -1.870 RESID 11 (E): CB 32.160 32.160 30.708 1.452 RESID 12 (V): N 125.300 125.300 121.792 3.508 RESID 12 (V): C 175.100 175.100 174.102 0.998 RESID 12 (V): CA 60.220 60.220 61.576 -1.356 RESID 12 (V): CB 34.080 34.080 33.389 0.691 RESID 13 (H): N 125.700 125.700 125.378 0.322 RESID 13 (H): C 172.700 172.700 174.217 -1.517 RESID 13 (H): CA 50.870 50.870 56.022 -5.152 RESID 13 (H): CB 31.560 31.560 31.536 0.024 RESID 15 (Q): N 123.200 123.200 123.345 -0.145 RESID 15 (Q): C 173.800 173.800 174.409 -0.609 RESID 15 (Q): CA 53.990 53.990 54.368 -0.378 RESID 15 (Q): CB 32.980 32.980 32.063 0.917 RESID 16 (K): N 120.200 120.200 120.739 -0.539 RESID 16 (K): C 173.500 173.500 174.440 -0.940 RESID 16 (K): CA 54.180 54.180 56.264 -2.084 RESID 16 (K): CB 35.960 35.960 33.285 2.675 RESID 17 (L): N 126.300 126.300 126.417 -0.117 RESID 17 (L): C 174.200 174.200 175.849 -1.649 RESID 17 (L): CA 53.640 53.640 53.780 -0.140 RESID 17 (L): CB 43.690 43.690 42.951 0.739 RESID 18 (V): N 123.100 123.100 121.037 2.063 RESID 18 (V): C 172.000 172.000 175.649 -3.649 RESID 18 (V): CA 61.240 61.240 61.725 -0.485 RESID 18 (V): CB 33.190 33.190 33.076 0.114 RESID 19 (F): N 128.200 128.200 124.410 3.790 RESID 19 (F): C 174.500 174.500 176.272 -1.772 RESID 19 (F): CA 54.550 54.550 59.604 -5.054 RESID 19 (F): CB 41.470 41.470 39.847 1.623 RESID 20 (F): N 119.000 119.000 119.340 -0.340 RESID 20 (F): C 176.800 176.800 174.538 2.262 RESID 20 (F): CA 57.010 57.010 58.652 -1.642 RESID 20 (F): CB 34.150 34.150 39.542 -5.392 RESID 21 (A): N 117.000 117.000 127.437 -10.437 RESID 21 (A): C 176.300 176.300 177.547 -1.247 RESID 21 (A): CA 56.990 56.990 52.959 4.031 RESID 21 (A): CB 18.500 18.500 18.097 0.403 RESID 22 (E): N 113.800 113.800 122.322 -8.522 RESID 22 (E): CA 54.980 54.980 56.202 -1.222 RESID 22 (E): CB 33.800 33.800 30.607 3.193 RESID 23 (D): N 130.900 130.900 122.632 8.268 RESID 23 (D): C 174.600 174.600 175.753 -1.153 RESID 23 (D): CA 52.280 52.280 53.391 -1.111 RESID 23 (D): CB 42.780 42.780 42.568 0.212 RESID 24 (V): N 122.800 122.800 121.667 1.133 RESID 24 (V): C 178.300 178.300 177.562 0.738 RESID 24 (V): CA 59.690 59.690 62.478 -2.788 RESID 24 (V): CB 34.590 34.590 31.989 2.601 RESID 25 (G): N 110.100 110.100 110.348 -0.248 RESID 25 (G): C 172.600 172.600 173.871 -1.271 RESID 25 (G): CA 46.750 46.750 44.664 2.086 RESID 26 (S): N 111.200 111.200 116.232 -5.032 RESID 26 (S): C 173.500 173.500 174.698 -1.198 RESID 26 (S): CA 56.880 56.880 58.234 -1.354 RESID 26 (S): CB 64.760 64.760 64.029 0.731 RESID 27 (N): N 113.400 113.400 122.517 -9.117 RESID 27 (N): C 175.700 175.700 174.718 0.982 RESID 27 (N): CA 52.450 52.450 53.356 -0.906 RESID 27 (N): CB 42.880 42.880 38.603 4.277 RESID 28 (K): N 123.600 123.600 126.659 -3.059 RESID 28 (K): C 175.100 175.100 177.351 -2.251 RESID 28 (K): CA 53.800 53.800 55.830 -2.030 RESID 28 (K): CB 36.930 36.930 33.201 3.729 RESID 29 (G): N 113.800 113.800 111.790 2.010 RESID 29 (G): C 171.900 171.900 173.917 -2.017 RESID 29 (G): CA 48.570 48.570 44.637 3.933 RESID 30 (A): N 119.600 119.600 122.787 -3.187 RESID 30 (A): C 175.100 175.100 176.877 -1.777 RESID 30 (A): CA 50.270 50.270 51.463 -1.193 RESID 30 (A): CB 23.490 23.490 20.008 3.482 RESID 31 (I): N 117.100 117.100 123.232 -6.132 RESID 31 (I): C 172.800 172.800 175.795 -2.995 RESID 31 (I): CA 56.330 56.330 61.418 -5.088 RESID 31 (I): CB 38.430 38.430 38.534 -0.104 RESID 32 (I): N 124.700 124.700 125.782 -1.082 RESID 32 (I): C 175.900 175.900 176.056 -0.156 RESID 32 (I): CA 58.500 58.500 60.958 -2.458 RESID 32 (I): CB 41.080 41.080 40.812 0.268 RESID 33 (G): N 113.900 113.900 113.290 0.610 RESID 33 (G): C 171.600 171.600 174.002 -2.402 RESID 33 (G): CA 48.550 48.550 45.169 3.381 RESID 34 (L): N 123.000 123.000 120.466 2.534 RESID 34 (L): C 173.800 173.800 176.080 -2.280 RESID 34 (L): CA 54.160 54.160 54.566 -0.406 RESID 34 (L): CB 45.200 45.200 42.227 2.973 RESID 35 (M): N 125.100 125.100 125.795 -0.695 RESID 35 (M): C 173.400 173.400 174.235 -0.835 RESID 35 (M): CA 53.470 53.470 54.891 -1.421 RESID 35 (M): CB 37.340 37.340 35.081 2.259 RESID 36 (V): N 125.200 125.200 121.104 4.096 RESID 36 (V): C 175.800 175.800 174.820 0.980 RESID 36 (V): CA 58.940 58.940 62.341 -3.401 RESID 36 (V): CB 35.040 35.040 34.341 0.699 RESID 37 (G): N 116.100 116.100 111.118 4.982 RESID 37 (G): C 173.400 173.400 173.950 -0.550 RESID 37 (G): CA 47.750 47.750 45.412 2.338 RESID 38 (G): N 106.000 106.000 109.689 -3.689 RESID 38 (G): C 169.800 169.800 172.631 -2.831 RESID 38 (G): CA 44.870 44.870 45.261 -0.391 RESID 39 (V): N 117.900 117.900 118.325 -0.425 RESID 39 (V): C 172.700 172.700 175.649 -2.949 RESID 39 (V): CA 60.240 60.240 61.403 -1.163 RESID 39 (V): CB 36.090 36.090 33.354 2.736 N HA C CA CB H RESID 3 (E): -2.491 ----- -1.555 -1.789 2.578 ----- RESID 4 (F): 2.417 ----- -2.487 -1.303 0.739 ----- RESID 5 (R): 1.923 ----- -0.911 -1.049 -0.503 ----- RESID 6 (H): 4.123 ----- -2.607 -5.375 0.256 ----- RESID 7 (D): 5.139 ----- -2.676 -2.808 0.861 ----- RESID 8 (S): 0.415 ----- 1.956 -3.360 0.455 ----- RESID 9 (G): 0.883 ----- 0.082 2.269 ----- ----- RESID 10 (Y): -0.078 ----- -2.357 -0.835 2.202 ----- RESID 11 (E): 4.667 ----- -1.980 -1.870 1.452 ----- RESID 12 (V): 3.508 ----- 0.998 -1.356 0.691 ----- RESID 13 (H): 0.322 ----- -1.517 -5.152 0.024 ----- RESID 15 (Q): -0.145 ----- -0.609 -0.378 0.917 ----- RESID 16 (K): -0.539 ----- -0.940 -2.084 2.675 ----- RESID 17 (L): -0.117 ----- -1.649 -0.140 0.739 ----- RESID 18 (V): 2.063 ----- -3.649 -0.485 0.114 ----- RESID 19 (F): 3.790 ----- -1.772 -5.054 1.623 ----- RESID 20 (F): -0.340 ----- 2.262 -1.642 -5.392 ----- RESID 21 (A): -10.437 ----- -1.247 4.031 0.403 ----- RESID 22 (E): -8.522 ----- ----- -1.222 3.193 ----- RESID 23 (D): 8.268 ----- -1.153 -1.111 0.212 ----- RESID 24 (V): 1.133 ----- 0.738 -2.788 2.601 ----- RESID 25 (G): -0.248 ----- -1.271 2.086 ----- ----- RESID 26 (S): -5.032 ----- -1.198 -1.354 0.731 ----- RESID 27 (N): -9.117 ----- 0.982 -0.906 4.277 ----- RESID 28 (K): -3.059 ----- -2.251 -2.030 3.729 ----- RESID 29 (G): 2.010 ----- -2.017 3.933 ----- ----- RESID 30 (A): -3.187 ----- -1.777 -1.193 3.482 ----- RESID 31 (I): -6.132 ----- -2.995 -5.088 -0.104 ----- RESID 32 (I): -1.082 ----- -0.156 -2.458 0.268 ----- RESID 33 (G): 0.610 ----- -2.402 3.381 ----- ----- RESID 34 (L): 2.534 ----- -2.280 -0.406 2.973 ----- RESID 35 (M): -0.695 ----- -0.835 -1.421 2.259 ----- RESID 36 (V): 4.096 ----- 0.980 -3.401 0.699 ----- RESID 37 (G): 4.982 ----- -0.550 2.338 ----- ----- RESID 38 (G): -3.689 ----- -2.831 -0.391 ----- ----- RESID 39 (V): -0.425 ----- -2.949 -1.163 2.736 ----- DATA CS_STAT_INFO N RMS: 4.037 ppm Count: 37 Average Difference: 0.126 +/- 4.091 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.878 ppm Count: 36 Average Difference: 1.232 +/- 1.437 ppm DATA CS_STAT_INFO CA RMS: 2.601 ppm Count: 37 Average Difference: 1.193 +/- 2.343 ppm DATA CS_STAT_INFO CB RMS: 2.297 ppm Count: 31 Average Difference: -1.346 +/- 1.892 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 2 (A): N 120.400 120.400 124.203 -3.803 RESID 2 (A): C 175.200 175.200 176.752 -1.552 RESID 2 (A): CA 50.100 50.100 52.580 -2.480 RESID 2 (A): CB 24.140 24.140 20.132 4.008 RESID 3 (E): N 120.100 120.100 122.360 -2.260 RESID 3 (E): C 173.200 173.200 175.023 -1.823 RESID 3 (E): CA 54.420 54.420 56.828 -2.408 RESID 3 (E): CB 33.660 33.660 30.727 2.933 RESID 4 (F): N 125.600 125.600 122.346 3.254 RESID 4 (F): C 173.300 173.300 175.931 -2.631 RESID 4 (F): CA 56.590 56.590 57.728 -1.138 RESID 4 (F): CB 40.770 40.770 39.921 0.849 RESID 5 (R): N 124.600 124.600 120.101 4.499 RESID 5 (R): C 173.400 173.400 175.772 -2.372 RESID 5 (R): CA 54.190 54.190 56.257 -2.067 RESID 5 (R): CB 32.600 32.600 30.186 2.414 RESID 6 (H): N 124.700 124.700 122.050 2.650 RESID 6 (H): C 171.700 171.700 174.995 -3.295 RESID 6 (H): CA 50.570 50.570 55.228 -4.659 RESID 6 (H): CB 31.450 31.450 30.848 0.602 RESID 7 (D): N 129.400 129.400 124.158 5.242 RESID 7 (D): C 173.600 173.600 175.764 -2.164 RESID 7 (D): CA 51.940 51.940 55.077 -3.137 RESID 7 (D): CB 42.340 42.340 41.754 0.586 RESID 8 (S): N 115.700 115.700 115.032 0.668 RESID 8 (S): C 175.100 175.100 173.992 1.108 RESID 8 (S): CA 54.660 54.660 57.907 -3.247 RESID 8 (S): CB 65.820 65.820 64.856 0.964 RESID 9 (G): N 112.600 112.600 109.401 3.199 RESID 9 (G): C 173.000 173.000 173.385 -0.385 RESID 9 (G): CA 47.100 47.100 44.742 2.358 RESID 10 (Y): N 120.400 120.400 120.243 0.157 RESID 10 (Y): C 173.000 173.000 175.684 -2.684 RESID 10 (Y): CA 56.420 56.420 56.958 -0.538 RESID 10 (Y): CB 41.030 41.030 38.610 2.420 RESID 11 (E): N 129.200 129.200 124.692 4.508 RESID 11 (E): C 173.300 173.300 175.200 -1.900 RESID 11 (E): CA 53.920 53.920 55.686 -1.766 RESID 11 (E): CB 32.160 32.160 30.850 1.310 RESID 12 (V): N 125.300 125.300 121.698 3.602 RESID 12 (V): C 175.100 175.100 174.098 1.002 RESID 12 (V): CA 60.220 60.220 61.592 -1.372 RESID 12 (V): CB 34.080 34.080 33.356 0.724 RESID 13 (H): N 125.700 125.700 125.252 0.448 RESID 13 (H): C 172.700 172.700 174.208 -1.508 RESID 13 (H): CA 50.870 50.870 56.019 -5.149 RESID 13 (H): CB 31.560 31.560 31.597 -0.037 RESID 15 (Q): N 123.200 123.200 123.276 -0.076 RESID 15 (Q): C 173.800 173.800 174.417 -0.617 RESID 15 (Q): CA 53.990 53.990 54.368 -0.378 RESID 15 (Q): CB 32.980 32.980 32.067 0.913 RESID 16 (K): N 120.200 120.200 120.750 -0.550 RESID 16 (K): C 173.500 173.500 174.438 -0.938 RESID 16 (K): CA 54.180 54.180 56.262 -2.082 RESID 16 (K): CB 35.960 35.960 33.288 2.672 RESID 17 (L): N 126.300 126.300 126.421 -0.121 RESID 17 (L): C 174.200 174.200 175.848 -1.648 RESID 17 (L): CA 53.640 53.640 53.773 -0.133 RESID 17 (L): CB 43.690 43.690 42.958 0.732 RESID 18 (V): N 123.100 123.100 121.020 2.080 RESID 18 (V): C 172.000 172.000 175.652 -3.652 RESID 18 (V): CA 61.240 61.240 61.729 -0.489 RESID 18 (V): CB 33.190 33.190 33.095 0.095 RESID 19 (F): N 128.200 128.200 124.511 3.689 RESID 19 (F): C 174.500 174.500 175.803 -1.303 RESID 19 (F): CA 54.550 54.550 58.962 -4.412 RESID 19 (F): CB 41.470 41.470 39.896 1.574 RESID 20 (F): N 119.000 119.000 120.873 -1.873 RESID 20 (F): C 176.800 176.800 174.686 2.114 RESID 20 (F): CA 57.010 57.010 59.215 -2.205 RESID 20 (F): CB 34.150 34.150 39.541 -5.391 RESID 21 (A): N 117.000 117.000 127.408 -10.408 RESID 21 (A): C 176.300 176.300 177.532 -1.232 RESID 21 (A): CA 56.990 56.990 52.941 4.049 RESID 21 (A): CB 18.500 18.500 18.070 0.430 RESID 22 (E): N 113.800 113.800 122.485 -8.685 RESID 22 (E): CA 54.980 54.980 56.260 -1.280 RESID 22 (E): CB 33.800 33.800 30.605 3.195 RESID 23 (D): N 130.900 130.900 123.602 7.298 RESID 23 (D): C 174.600 174.600 175.384 -0.784 RESID 23 (D): CA 52.280 52.280 53.519 -1.239 RESID 23 (D): CB 42.780 42.780 42.455 0.325 RESID 24 (V): N 122.800 122.800 122.583 0.217 RESID 24 (V): C 178.300 178.300 177.790 0.510 RESID 24 (V): CA 59.690 59.690 62.136 -2.446 RESID 24 (V): CB 34.590 34.590 32.058 2.532 RESID 25 (G): N 110.100 110.100 111.162 -1.062 RESID 25 (G): C 172.600 172.600 173.783 -1.183 RESID 25 (G): CA 46.750 46.750 44.450 2.300 RESID 26 (S): N 111.200 111.200 116.635 -5.435 RESID 26 (S): C 173.500 173.500 174.648 -1.148 RESID 26 (S): CA 56.880 56.880 57.389 -0.509 RESID 26 (S): CB 64.760 64.760 64.102 0.658 RESID 27 (N): N 113.400 113.400 122.530 -9.130 RESID 27 (N): C 175.700 175.700 174.825 0.875 RESID 27 (N): CA 52.450 52.450 53.433 -0.983 RESID 27 (N): CB 42.880 42.880 38.656 4.224 RESID 28 (K): N 123.600 123.600 126.770 -3.170 RESID 28 (K): C 175.100 175.100 177.336 -2.236 RESID 28 (K): CA 53.800 53.800 55.790 -1.990 RESID 28 (K): CB 36.930 36.930 33.178 3.752 RESID 29 (G): N 113.800 113.800 111.822 1.978 RESID 29 (G): C 171.900 171.900 173.925 -2.025 RESID 29 (G): CA 48.570 48.570 44.628 3.942 RESID 30 (A): N 119.600 119.600 122.817 -3.217 RESID 30 (A): C 175.100 175.100 176.886 -1.786 RESID 30 (A): CA 50.270 50.270 51.460 -1.190 RESID 30 (A): CB 23.490 23.490 20.000 3.490 RESID 31 (I): N 117.100 117.100 123.252 -6.152 RESID 31 (I): C 172.800 172.800 175.797 -2.997 RESID 31 (I): CA 56.330 56.330 61.431 -5.101 RESID 31 (I): CB 38.430 38.430 38.497 -0.067 RESID 32 (I): N 124.700 124.700 125.819 -1.119 RESID 32 (I): C 175.900 175.900 176.053 -0.153 RESID 32 (I): CA 58.500 58.500 60.955 -2.455 RESID 32 (I): CB 41.080 41.080 40.795 0.285 RESID 33 (G): N 113.900 113.900 113.328 0.572 RESID 33 (G): C 171.600 171.600 173.998 -2.398 RESID 33 (G): CA 48.550 48.550 45.165 3.385 RESID 34 (L): N 123.000 123.000 120.463 2.537 RESID 34 (L): C 173.800 173.800 176.081 -2.281 RESID 34 (L): CA 54.160 54.160 54.564 -0.404 RESID 34 (L): CB 45.200 45.200 42.252 2.948 RESID 35 (M): N 125.100 125.100 125.744 -0.644 RESID 35 (M): C 173.400 173.400 174.230 -0.830 RESID 35 (M): CA 53.470 53.470 54.881 -1.411 RESID 35 (M): CB 37.340 37.340 35.101 2.239 RESID 36 (V): N 125.200 125.200 121.088 4.112 RESID 36 (V): C 175.800 175.800 174.837 0.963 RESID 36 (V): CA 58.940 58.940 62.347 -3.407 RESID 36 (V): CB 35.040 35.040 34.333 0.707 RESID 37 (G): N 116.100 116.100 111.128 4.972 RESID 37 (G): C 173.400 173.400 173.948 -0.548 RESID 37 (G): CA 47.750 47.750 45.396 2.354 RESID 38 (G): N 106.000 106.000 109.125 -3.125 RESID 38 (G): C 169.800 169.800 172.635 -2.835 RESID 38 (G): CA 44.870 44.870 45.158 -0.288 RESID 39 (V): N 117.900 117.900 118.207 -0.307 RESID 39 (V): C 172.700 172.700 175.742 -3.042 RESID 39 (V): CA 60.240 60.240 61.258 -1.018 RESID 39 (V): CB 36.090 36.090 33.035 3.055 N HA C CA CB H RESID 3 (E): -2.260 ----- -1.823 -2.408 2.933 ----- RESID 4 (F): 3.254 ----- -2.631 -1.138 0.849 ----- RESID 5 (R): 4.499 ----- -2.372 -2.067 2.414 ----- RESID 6 (H): 2.650 ----- -3.295 -4.659 0.602 ----- RESID 7 (D): 5.242 ----- -2.164 -3.137 0.586 ----- RESID 8 (S): 0.668 ----- 1.108 -3.247 0.964 ----- RESID 9 (G): 3.199 ----- -0.385 2.358 ----- ----- RESID 10 (Y): 0.157 ----- -2.684 -0.538 2.420 ----- RESID 11 (E): 4.508 ----- -1.900 -1.766 1.310 ----- RESID 12 (V): 3.602 ----- 1.002 -1.372 0.724 ----- RESID 13 (H): 0.448 ----- -1.508 -5.149 -0.037 ----- RESID 15 (Q): -0.076 ----- -0.617 -0.378 0.913 ----- RESID 16 (K): -0.550 ----- -0.938 -2.082 2.672 ----- RESID 17 (L): -0.121 ----- -1.648 -0.133 0.732 ----- RESID 18 (V): 2.080 ----- -3.652 -0.489 0.095 ----- RESID 19 (F): 3.689 ----- -1.303 -4.412 1.574 ----- RESID 20 (F): -1.873 ----- 2.114 -2.205 -5.391 ----- RESID 21 (A): -10.408 ----- -1.232 4.049 0.430 ----- RESID 22 (E): -8.685 ----- ----- -1.280 3.195 ----- RESID 23 (D): 7.298 ----- -0.784 -1.239 0.325 ----- RESID 24 (V): 0.217 ----- 0.510 -2.446 2.532 ----- RESID 25 (G): -1.062 ----- -1.183 2.300 ----- ----- RESID 26 (S): -5.435 ----- -1.148 -0.509 0.658 ----- RESID 27 (N): -9.130 ----- 0.875 -0.983 4.224 ----- RESID 28 (K): -3.170 ----- -2.236 -1.990 3.752 ----- RESID 29 (G): 1.978 ----- -2.025 3.942 ----- ----- RESID 30 (A): -3.217 ----- -1.786 -1.190 3.490 ----- RESID 31 (I): -6.152 ----- -2.997 -5.101 -0.067 ----- RESID 32 (I): -1.119 ----- -0.153 -2.455 0.285 ----- RESID 33 (G): 0.572 ----- -2.398 3.385 ----- ----- RESID 34 (L): 2.537 ----- -2.281 -0.404 2.948 ----- RESID 35 (M): -0.644 ----- -0.830 -1.411 2.239 ----- RESID 36 (V): 4.112 ----- 0.963 -3.407 0.707 ----- RESID 37 (G): 4.972 ----- -0.548 2.354 ----- ----- RESID 38 (G): -3.125 ----- -2.835 -0.288 ----- ----- RESID 39 (V): -0.307 ----- -3.042 -1.018 3.055 ----- DATA CS_STAT_INFO N RMS: 4.107 ppm Count: 37 Average Difference: 0.147 +/- 4.161 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.901 ppm Count: 36 Average Difference: 1.316 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 2.562 ppm Count: 37 Average Difference: 1.162 +/- 2.315 ppm DATA CS_STAT_INFO CB RMS: 2.315 ppm Count: 31 Average Difference: -1.456 +/- 1.829 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 2 (A): N 120.400 120.400 122.708 -2.308 RESID 2 (A): C 175.200 175.200 176.956 -1.756 RESID 2 (A): CA 50.100 50.100 52.654 -2.554 RESID 2 (A): CB 24.140 24.140 19.348 4.792 RESID 3 (E): N 120.100 120.100 122.638 -2.538 RESID 3 (E): C 173.200 173.200 174.759 -1.559 RESID 3 (E): CA 54.420 54.420 56.208 -1.788 RESID 3 (E): CB 33.660 33.660 31.082 2.578 RESID 4 (F): N 125.600 125.600 123.181 2.419 RESID 4 (F): C 173.300 173.300 175.789 -2.489 RESID 4 (F): CA 56.590 56.590 57.904 -1.314 RESID 4 (F): CB 40.770 40.770 40.032 0.738 RESID 5 (R): N 124.600 124.600 122.673 1.927 RESID 5 (R): C 173.400 173.400 174.315 -0.915 RESID 5 (R): CA 54.190 54.190 55.248 -1.058 RESID 5 (R): CB 32.600 32.600 33.087 -0.487 RESID 6 (H): N 124.700 124.700 120.618 4.082 RESID 6 (H): C 171.700 171.700 174.317 -2.617 RESID 6 (H): CA 50.570 50.570 55.941 -5.371 RESID 6 (H): CB 31.450 31.450 31.202 0.248 RESID 7 (D): N 129.400 129.400 123.863 5.537 RESID 7 (D): C 173.600 173.600 176.026 -2.426 RESID 7 (D): CA 51.940 51.940 54.934 -2.994 RESID 7 (D): CB 42.340 42.340 41.493 0.847 RESID 8 (S): N 115.700 115.700 114.888 0.812 RESID 8 (S): C 175.100 175.100 172.972 2.128 RESID 8 (S): CA 54.660 54.660 57.827 -3.167 RESID 8 (S): CB 65.820 65.820 64.919 0.901 RESID 9 (G): N 112.600 112.600 110.719 1.881 RESID 9 (G): C 173.000 173.000 172.945 0.055 RESID 9 (G): CA 47.100 47.100 44.765 2.335 RESID 10 (Y): N 120.400 120.400 120.507 -0.107 RESID 10 (Y): C 173.000 173.000 175.354 -2.354 RESID 10 (Y): CA 56.420 56.420 57.249 -0.829 RESID 10 (Y): CB 41.030 41.030 38.829 2.201 RESID 11 (E): N 129.200 129.200 124.515 4.685 RESID 11 (E): C 173.300 173.300 175.273 -1.973 RESID 11 (E): CA 53.920 53.920 55.782 -1.862 RESID 11 (E): CB 32.160 32.160 30.722 1.438 RESID 12 (V): N 125.300 125.300 121.713 3.587 RESID 12 (V): C 175.100 175.100 174.098 1.002 RESID 12 (V): CA 60.220 60.220 61.584 -1.364 RESID 12 (V): CB 34.080 34.080 33.397 0.683 RESID 13 (H): N 125.700 125.700 126.080 -0.380 RESID 13 (H): C 172.700 172.700 174.245 -1.545 RESID 13 (H): CA 50.870 50.870 55.989 -5.119 RESID 13 (H): CB 31.560 31.560 31.485 0.075 RESID 15 (Q): N 123.200 123.200 123.225 -0.025 RESID 15 (Q): C 173.800 173.800 174.541 -0.741 RESID 15 (Q): CA 53.990 53.990 54.457 -0.467 RESID 15 (Q): CB 32.980 32.980 32.226 0.754 RESID 16 (K): N 120.200 120.200 120.689 -0.489 RESID 16 (K): C 173.500 173.500 174.462 -0.962 RESID 16 (K): CA 54.180 54.180 56.285 -2.106 RESID 16 (K): CB 35.960 35.960 33.286 2.674 RESID 17 (L): N 126.300 126.300 126.475 -0.175 RESID 17 (L): C 174.200 174.200 175.858 -1.658 RESID 17 (L): CA 53.640 53.640 53.779 -0.139 RESID 17 (L): CB 43.690 43.690 42.971 0.719 RESID 18 (V): N 123.100 123.100 121.030 2.070 RESID 18 (V): C 172.000 172.000 175.658 -3.658 RESID 18 (V): CA 61.240 61.240 61.724 -0.483 RESID 18 (V): CB 33.190 33.190 33.083 0.107 RESID 19 (F): N 128.200 128.200 124.407 3.793 RESID 19 (F): C 174.500 174.500 176.281 -1.781 RESID 19 (F): CA 54.550 54.550 59.612 -5.062 RESID 19 (F): CB 41.470 41.470 39.852 1.618 RESID 20 (F): N 119.000 119.000 119.325 -0.325 RESID 20 (F): C 176.800 176.800 174.537 2.263 RESID 20 (F): CA 57.010 57.010 58.648 -1.638 RESID 20 (F): CB 34.150 34.150 39.543 -5.393 RESID 21 (A): N 117.000 117.000 127.396 -10.396 RESID 21 (A): C 176.300 176.300 177.602 -1.302 RESID 21 (A): CA 56.990 56.990 52.983 4.007 RESID 21 (A): CB 18.500 18.500 18.113 0.387 RESID 22 (E): N 113.800 113.800 122.409 -8.609 RESID 22 (E): CA 54.980 54.980 56.166 -1.186 RESID 22 (E): CB 33.800 33.800 30.618 3.182 RESID 23 (D): N 130.900 130.900 122.560 8.340 RESID 23 (D): C 174.600 174.600 175.756 -1.156 RESID 23 (D): CA 52.280 52.280 53.391 -1.111 RESID 23 (D): CB 42.780 42.780 42.587 0.192 RESID 24 (V): N 122.800 122.800 121.176 1.624 RESID 24 (V): C 178.300 178.300 177.366 0.934 RESID 24 (V): CA 59.690 59.690 62.324 -2.634 RESID 24 (V): CB 34.590 34.590 31.797 2.792 RESID 25 (G): N 110.100 110.100 110.143 -0.043 RESID 25 (G): C 172.600 172.600 173.866 -1.266 RESID 25 (G): CA 46.750 46.750 44.705 2.045 RESID 26 (S): N 111.200 111.200 116.191 -4.991 RESID 26 (S): C 173.500 173.500 174.662 -1.162 RESID 26 (S): CA 56.880 56.880 58.260 -1.380 RESID 26 (S): CB 64.760 64.760 64.003 0.757 RESID 27 (N): N 113.400 113.400 122.585 -9.185 RESID 27 (N): C 175.700 175.700 174.648 1.052 RESID 27 (N): CA 52.450 52.450 53.274 -0.824 RESID 27 (N): CB 42.880 42.880 38.562 4.318 RESID 28 (K): N 123.600 123.600 126.387 -2.787 RESID 28 (K): C 175.100 175.100 177.317 -2.217 RESID 28 (K): CA 53.800 53.800 55.833 -2.033 RESID 28 (K): CB 36.930 36.930 33.256 3.674 RESID 29 (G): N 113.800 113.800 112.014 1.786 RESID 29 (G): C 171.900 171.900 173.957 -2.057 RESID 29 (G): CA 48.570 48.570 44.756 3.814 RESID 30 (A): N 119.600 119.600 122.258 -2.658 RESID 30 (A): C 175.100 175.100 176.825 -1.725 RESID 30 (A): CA 50.270 50.270 51.459 -1.189 RESID 30 (A): CB 23.490 23.490 20.550 2.940 RESID 31 (I): N 117.100 117.100 122.423 -5.323 RESID 31 (I): C 172.800 172.800 175.688 -2.888 RESID 31 (I): CA 56.330 56.330 61.374 -5.044 RESID 31 (I): CB 38.430 38.430 38.633 -0.203 RESID 32 (I): N 124.700 124.700 124.840 -0.140 RESID 32 (I): C 175.900 175.900 176.214 -0.314 RESID 32 (I): CA 58.500 58.500 61.058 -2.558 RESID 32 (I): CB 41.080 41.080 39.495 1.585 RESID 33 (G): N 113.900 113.900 115.645 -1.745 RESID 33 (G): C 171.600 171.600 174.091 -2.491 RESID 33 (G): CA 48.550 48.550 44.978 3.572 RESID 34 (L): N 123.000 123.000 122.558 0.442 RESID 34 (L): C 173.800 173.800 176.063 -2.263 RESID 34 (L): CA 54.160 54.160 54.414 -0.254 RESID 34 (L): CB 45.200 45.200 42.400 2.800 RESID 35 (M): N 125.100 125.100 125.446 -0.346 RESID 35 (M): C 173.400 173.400 174.237 -0.837 RESID 35 (M): CA 53.470 53.470 54.882 -1.412 RESID 35 (M): CB 37.340 37.340 35.081 2.259 RESID 36 (V): N 125.200 125.200 120.646 4.554 RESID 36 (V): C 175.800 175.800 174.801 0.999 RESID 36 (V): CA 58.940 58.940 62.383 -3.443 RESID 36 (V): CB 35.040 35.040 34.425 0.615 RESID 37 (G): N 116.100 116.100 110.998 5.102 RESID 37 (G): C 173.400 173.400 173.936 -0.536 RESID 37 (G): CA 47.750 47.750 45.477 2.273 RESID 38 (G): N 106.000 106.000 109.662 -3.662 RESID 38 (G): C 169.800 169.800 172.581 -2.781 RESID 38 (G): CA 44.870 44.870 45.216 -0.346 RESID 39 (V): N 117.900 117.900 118.260 -0.360 RESID 39 (V): C 172.700 172.700 175.593 -2.893 RESID 39 (V): CA 60.240 60.240 61.347 -1.107 RESID 39 (V): CB 36.090 36.090 33.442 2.648 N HA C CA CB H RESID 3 (E): -2.538 ----- -1.559 -1.788 2.578 ----- RESID 4 (F): 2.419 ----- -2.489 -1.314 0.738 ----- RESID 5 (R): 1.927 ----- -0.915 -1.058 -0.487 ----- RESID 6 (H): 4.082 ----- -2.617 -5.371 0.248 ----- RESID 7 (D): 5.537 ----- -2.426 -2.994 0.847 ----- RESID 8 (S): 0.812 ----- 2.128 -3.167 0.901 ----- RESID 9 (G): 1.881 ----- 0.055 2.335 ----- ----- RESID 10 (Y): -0.107 ----- -2.354 -0.829 2.201 ----- RESID 11 (E): 4.685 ----- -1.973 -1.862 1.438 ----- RESID 12 (V): 3.587 ----- 1.002 -1.364 0.683 ----- RESID 13 (H): -0.380 ----- -1.545 -5.119 0.075 ----- RESID 15 (Q): -0.025 ----- -0.741 -0.467 0.754 ----- RESID 16 (K): -0.489 ----- -0.962 -2.106 2.674 ----- RESID 17 (L): -0.175 ----- -1.658 -0.139 0.719 ----- RESID 18 (V): 2.070 ----- -3.658 -0.483 0.107 ----- RESID 19 (F): 3.793 ----- -1.781 -5.062 1.618 ----- RESID 20 (F): -0.325 ----- 2.263 -1.638 -5.393 ----- RESID 21 (A): -10.396 ----- -1.302 4.007 0.387 ----- RESID 22 (E): -8.609 ----- ----- -1.186 3.182 ----- RESID 23 (D): 8.340 ----- -1.156 -1.111 0.192 ----- RESID 24 (V): 1.624 ----- 0.934 -2.634 2.792 ----- RESID 25 (G): -0.043 ----- -1.266 2.045 ----- ----- RESID 26 (S): -4.991 ----- -1.162 -1.380 0.757 ----- RESID 27 (N): -9.185 ----- 1.052 -0.824 4.318 ----- RESID 28 (K): -2.787 ----- -2.217 -2.033 3.674 ----- RESID 29 (G): 1.786 ----- -2.057 3.814 ----- ----- RESID 30 (A): -2.658 ----- -1.725 -1.189 2.940 ----- RESID 31 (I): -5.323 ----- -2.888 -5.044 -0.203 ----- RESID 32 (I): -0.140 ----- -0.314 -2.558 1.585 ----- RESID 33 (G): -1.745 ----- -2.491 3.572 ----- ----- RESID 34 (L): 0.442 ----- -2.263 -0.254 2.800 ----- RESID 35 (M): -0.346 ----- -0.837 -1.412 2.259 ----- RESID 36 (V): 4.554 ----- 0.999 -3.443 0.615 ----- RESID 37 (G): 5.102 ----- -0.536 2.273 ----- ----- RESID 38 (G): -3.662 ----- -2.781 -0.346 ----- ----- RESID 39 (V): -0.360 ----- -2.893 -1.107 2.648 ----- DATA CS_STAT_INFO N RMS: 4.029 ppm Count: 37 Average Difference: 0.107 +/- 4.083 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.874 ppm Count: 36 Average Difference: 1.219 +/- 1.444 ppm DATA CS_STAT_INFO CA RMS: 2.594 ppm Count: 37 Average Difference: 1.183 +/- 2.340 ppm DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 31 Average Difference: -1.369 +/- 1.858 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 2 (A): N 120.400 120.400 122.646 -2.246 RESID 2 (A): C 175.200 175.200 176.939 -1.739 RESID 2 (A): CA 50.100 50.100 52.671 -2.571 RESID 2 (A): CB 24.140 24.140 19.302 4.838 RESID 3 (E): N 120.100 120.100 122.621 -2.521 RESID 3 (E): C 173.200 173.200 174.760 -1.560 RESID 3 (E): CA 54.420 54.420 56.211 -1.791 RESID 3 (E): CB 33.660 33.660 31.078 2.583 RESID 4 (F): N 125.600 125.600 123.163 2.437 RESID 4 (F): C 173.300 173.300 175.791 -2.491 RESID 4 (F): CA 56.590 56.590 57.915 -1.325 RESID 4 (F): CB 40.770 40.770 40.031 0.739 RESID 5 (R): N 124.600 124.600 122.660 1.940 RESID 5 (R): C 173.400 173.400 174.321 -0.921 RESID 5 (R): CA 54.190 54.190 55.251 -1.061 RESID 5 (R): CB 32.600 32.600 33.080 -0.480 RESID 6 (H): N 124.700 124.700 120.638 4.062 RESID 6 (H): C 171.700 171.700 174.319 -2.619 RESID 6 (H): CA 50.570 50.570 55.942 -5.372 RESID 6 (H): CB 31.450 31.450 31.197 0.253 RESID 7 (D): N 129.400 129.400 123.833 5.567 RESID 7 (D): C 173.600 173.600 176.007 -2.407 RESID 7 (D): CA 51.940 51.940 54.907 -2.967 RESID 7 (D): CB 42.340 42.340 41.501 0.839 RESID 8 (S): N 115.700 115.700 114.894 0.806 RESID 8 (S): C 175.100 175.100 172.964 2.136 RESID 8 (S): CA 54.660 54.660 57.746 -3.086 RESID 8 (S): CB 65.820 65.820 64.837 0.983 RESID 9 (G): N 112.600 112.600 110.030 2.570 RESID 9 (G): C 173.000 173.000 173.317 -0.317 RESID 9 (G): CA 47.100 47.100 44.727 2.373 RESID 10 (Y): N 120.400 120.400 119.857 0.543 RESID 10 (Y): C 173.000 173.000 175.724 -2.724 RESID 10 (Y): CA 56.420 56.420 56.934 -0.514 RESID 10 (Y): CB 41.030 41.030 38.611 2.420 RESID 11 (E): N 129.200 129.200 124.518 4.682 RESID 11 (E): C 173.300 173.300 175.270 -1.970 RESID 11 (E): CA 53.920 53.920 55.764 -1.844 RESID 11 (E): CB 32.160 32.160 30.741 1.419 RESID 12 (V): N 125.300 125.300 121.651 3.649 RESID 12 (V): C 175.100 175.100 174.108 0.992 RESID 12 (V): CA 60.220 60.220 61.605 -1.385 RESID 12 (V): CB 34.080 34.080 33.367 0.713 RESID 13 (H): N 125.700 125.700 125.303 0.397 RESID 13 (H): C 172.700 172.700 174.209 -1.509 RESID 13 (H): CA 50.870 50.870 56.012 -5.142 RESID 13 (H): CB 31.560 31.560 31.595 -0.035 RESID 15 (Q): N 123.200 123.200 123.371 -0.171 RESID 15 (Q): C 173.800 173.800 174.431 -0.631 RESID 15 (Q): CA 53.990 53.990 54.393 -0.403 RESID 15 (Q): CB 32.980 32.980 31.966 1.014 RESID 16 (K): N 120.200 120.200 120.671 -0.471 RESID 16 (K): C 173.500 173.500 174.433 -0.933 RESID 16 (K): CA 54.180 54.180 56.283 -2.103 RESID 16 (K): CB 35.960 35.960 33.245 2.715 RESID 17 (L): N 126.300 126.300 126.335 -0.035 RESID 17 (L): C 174.200 174.200 175.845 -1.645 RESID 17 (L): CA 53.640 53.640 53.757 -0.117 RESID 17 (L): CB 43.690 43.690 42.958 0.732 RESID 18 (V): N 123.100 123.100 120.990 2.110 RESID 18 (V): C 172.000 172.000 175.645 -3.645 RESID 18 (V): CA 61.240 61.240 61.723 -0.483 RESID 18 (V): CB 33.190 33.190 33.091 0.099 RESID 19 (F): N 128.200 128.200 124.397 3.803 RESID 19 (F): C 174.500 174.500 176.273 -1.773 RESID 19 (F): CA 54.550 54.550 59.611 -5.061 RESID 19 (F): CB 41.470 41.470 39.846 1.624 RESID 20 (F): N 119.000 119.000 119.358 -0.358 RESID 20 (F): C 176.800 176.800 174.540 2.260 RESID 20 (F): CA 57.010 57.010 58.648 -1.638 RESID 20 (F): CB 34.150 34.150 39.541 -5.391 RESID 21 (A): N 117.000 117.000 127.406 -10.406 RESID 21 (A): C 176.300 176.300 177.583 -1.283 RESID 21 (A): CA 56.990 56.990 52.967 4.023 RESID 21 (A): CB 18.500 18.500 18.097 0.403 RESID 22 (E): N 113.800 113.800 122.371 -8.571 RESID 22 (E): CA 54.980 54.980 56.198 -1.218 RESID 22 (E): CB 33.800 33.800 30.609 3.191 RESID 23 (D): N 130.900 130.900 122.587 8.313 RESID 23 (D): C 174.600 174.600 175.758 -1.158 RESID 23 (D): CA 52.280 52.280 53.392 -1.112 RESID 23 (D): CB 42.780 42.780 42.580 0.200 RESID 24 (V): N 122.800 122.800 121.609 1.191 RESID 24 (V): C 178.300 178.300 177.522 0.778 RESID 24 (V): CA 59.690 59.690 62.492 -2.802 RESID 24 (V): CB 34.590 34.590 31.987 2.603 RESID 25 (G): N 110.100 110.100 110.188 -0.088 RESID 25 (G): C 172.600 172.600 173.868 -1.268 RESID 25 (G): CA 46.750 46.750 44.698 2.052 RESID 26 (S): N 111.200 111.200 115.896 -4.696 RESID 26 (S): C 173.500 173.500 174.587 -1.087 RESID 26 (S): CA 56.880 56.880 58.175 -1.295 RESID 26 (S): CB 64.760 64.760 63.983 0.777 RESID 27 (N): N 113.400 113.400 122.830 -9.430 RESID 27 (N): C 175.700 175.700 174.664 1.036 RESID 27 (N): CA 52.450 52.450 53.542 -1.092 RESID 27 (N): CB 42.880 42.880 38.775 4.105 RESID 28 (K): N 123.600 123.600 126.486 -2.886 RESID 28 (K): C 175.100 175.100 177.253 -2.153 RESID 28 (K): CA 53.800 53.800 55.720 -1.920 RESID 28 (K): CB 36.930 36.930 33.226 3.704 RESID 29 (G): N 113.800 113.800 111.949 1.851 RESID 29 (G): C 171.900 171.900 173.944 -2.044 RESID 29 (G): CA 48.570 48.570 44.726 3.844 RESID 30 (A): N 119.600 119.600 122.264 -2.664 RESID 30 (A): C 175.100 175.100 176.847 -1.747 RESID 30 (A): CA 50.270 50.270 51.450 -1.180 RESID 30 (A): CB 23.490 23.490 20.536 2.954 RESID 31 (I): N 117.100 117.100 122.441 -5.341 RESID 31 (I): C 172.800 172.800 175.683 -2.883 RESID 31 (I): CA 56.330 56.330 61.392 -5.062 RESID 31 (I): CB 38.430 38.430 38.619 -0.189 RESID 32 (I): N 124.700 124.700 124.913 -0.213 RESID 32 (I): C 175.900 175.900 176.204 -0.304 RESID 32 (I): CA 58.500 58.500 61.061 -2.561 RESID 32 (I): CB 41.080 41.080 39.559 1.521 RESID 33 (G): N 113.900 113.900 115.601 -1.701 RESID 33 (G): C 171.600 171.600 174.086 -2.486 RESID 33 (G): CA 48.550 48.550 44.982 3.568 RESID 34 (L): N 123.000 123.000 122.514 0.486 RESID 34 (L): C 173.800 173.800 176.054 -2.254 RESID 34 (L): CA 54.160 54.160 54.406 -0.246 RESID 34 (L): CB 45.200 45.200 42.417 2.783 RESID 35 (M): N 125.100 125.100 125.454 -0.354 RESID 35 (M): C 173.400 173.400 174.227 -0.827 RESID 35 (M): CA 53.470 53.470 54.868 -1.398 RESID 35 (M): CB 37.340 37.340 35.082 2.258 RESID 36 (V): N 125.200 125.200 120.350 4.850 RESID 36 (V): C 175.800 175.800 174.791 1.009 RESID 36 (V): CA 58.940 58.940 62.440 -3.500 RESID 36 (V): CB 35.040 35.040 34.716 0.324 RESID 37 (G): N 116.100 116.100 111.987 4.113 RESID 37 (G): C 173.400 173.400 173.751 -0.351 RESID 37 (G): CA 47.750 47.750 46.011 1.739 RESID 38 (G): N 106.000 106.000 109.259 -3.259 RESID 38 (G): C 169.800 169.800 172.555 -2.755 RESID 38 (G): CA 44.870 44.870 45.158 -0.288 RESID 39 (V): N 117.900 117.900 118.237 -0.337 RESID 39 (V): C 172.700 172.700 175.595 -2.895 RESID 39 (V): CA 60.240 60.240 61.331 -1.091 RESID 39 (V): CB 36.090 36.090 33.438 2.652 N HA C CA CB H RESID 3 (E): -2.521 ----- -1.560 -1.791 2.583 ----- RESID 4 (F): 2.437 ----- -2.491 -1.325 0.739 ----- RESID 5 (R): 1.940 ----- -0.921 -1.061 -0.480 ----- RESID 6 (H): 4.062 ----- -2.619 -5.372 0.253 ----- RESID 7 (D): 5.567 ----- -2.407 -2.967 0.839 ----- RESID 8 (S): 0.806 ----- 2.136 -3.086 0.983 ----- RESID 9 (G): 2.570 ----- -0.317 2.373 ----- ----- RESID 10 (Y): 0.543 ----- -2.724 -0.514 2.420 ----- RESID 11 (E): 4.682 ----- -1.970 -1.844 1.419 ----- RESID 12 (V): 3.649 ----- 0.992 -1.385 0.713 ----- RESID 13 (H): 0.397 ----- -1.509 -5.142 -0.035 ----- RESID 15 (Q): -0.171 ----- -0.631 -0.403 1.014 ----- RESID 16 (K): -0.471 ----- -0.933 -2.103 2.715 ----- RESID 17 (L): -0.035 ----- -1.645 -0.117 0.732 ----- RESID 18 (V): 2.110 ----- -3.645 -0.483 0.099 ----- RESID 19 (F): 3.803 ----- -1.773 -5.061 1.624 ----- RESID 20 (F): -0.358 ----- 2.260 -1.638 -5.391 ----- RESID 21 (A): -10.406 ----- -1.283 4.023 0.403 ----- RESID 22 (E): -8.571 ----- ----- -1.218 3.191 ----- RESID 23 (D): 8.313 ----- -1.158 -1.112 0.200 ----- RESID 24 (V): 1.191 ----- 0.778 -2.802 2.603 ----- RESID 25 (G): -0.088 ----- -1.268 2.052 ----- ----- RESID 26 (S): -4.696 ----- -1.087 -1.295 0.777 ----- RESID 27 (N): -9.430 ----- 1.036 -1.092 4.105 ----- RESID 28 (K): -2.886 ----- -2.153 -1.920 3.704 ----- RESID 29 (G): 1.851 ----- -2.044 3.844 ----- ----- RESID 30 (A): -2.664 ----- -1.747 -1.180 2.954 ----- RESID 31 (I): -5.341 ----- -2.883 -5.062 -0.189 ----- RESID 32 (I): -0.213 ----- -0.304 -2.561 1.521 ----- RESID 33 (G): -1.701 ----- -2.486 3.568 ----- ----- RESID 34 (L): 0.486 ----- -2.254 -0.246 2.783 ----- RESID 35 (M): -0.354 ----- -0.827 -1.398 2.258 ----- RESID 36 (V): 4.850 ----- 1.009 -3.500 0.324 ----- RESID 37 (G): 4.113 ----- -0.351 1.739 ----- ----- RESID 38 (G): -3.259 ----- -2.755 -0.288 ----- ----- RESID 39 (V): -0.337 ----- -2.895 -1.091 2.652 ----- DATA CS_STAT_INFO N RMS: 4.013 ppm Count: 37 Average Difference: 0.064 +/- 4.068 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.876 ppm Count: 36 Average Difference: 1.227 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 2.588 ppm Count: 37 Average Difference: 1.190 +/- 2.330 ppm DATA CS_STAT_INFO CB RMS: 2.279 ppm Count: 31 Average Difference: -1.366 +/- 1.854 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 2 (A): N 120.400 120.400 122.675 -2.275 RESID 2 (A): C 175.200 175.200 176.961 -1.761 RESID 2 (A): CA 50.100 50.100 52.719 -2.619 RESID 2 (A): CB 24.140 24.140 19.540 4.600 RESID 3 (E): N 120.100 120.100 122.612 -2.512 RESID 3 (E): C 173.200 173.200 174.792 -1.592 RESID 3 (E): CA 54.420 54.420 56.269 -1.849 RESID 3 (E): CB 33.660 33.660 31.058 2.602 RESID 4 (F): N 125.600 125.600 122.787 2.813 RESID 4 (F): C 173.300 173.300 176.073 -2.773 RESID 4 (F): CA 56.590 56.590 57.831 -1.241 RESID 4 (F): CB 40.770 40.770 39.902 0.868 RESID 5 (R): N 124.600 124.600 121.428 3.172 RESID 5 (R): C 173.400 173.400 174.706 -1.306 RESID 5 (R): CA 54.190 54.190 55.608 -1.418 RESID 5 (R): CB 32.600 32.600 32.228 0.372 RESID 6 (H): N 124.700 124.700 123.484 1.216 RESID 6 (H): C 171.700 171.700 173.937 -2.237 RESID 6 (H): CA 50.570 50.570 55.600 -5.030 RESID 6 (H): CB 31.450 31.450 31.201 0.249 RESID 7 (D): N 129.400 129.400 126.512 2.888 RESID 7 (D): C 173.600 173.600 175.713 -2.113 RESID 7 (D): CA 51.940 51.940 54.471 -2.531 RESID 7 (D): CB 42.340 42.340 41.549 0.791 RESID 8 (S): N 115.700 115.700 115.224 0.476 RESID 8 (S): C 175.100 175.100 173.619 1.481 RESID 8 (S): CA 54.660 54.660 57.700 -3.040 RESID 8 (S): CB 65.820 65.820 65.575 0.245 RESID 9 (G): N 112.600 112.600 108.408 4.192 RESID 9 (G): C 173.000 173.000 172.863 0.137 RESID 9 (G): CA 47.100 47.100 44.706 2.394 RESID 10 (Y): N 120.400 120.400 118.849 1.551 RESID 10 (Y): C 173.000 173.000 175.167 -2.167 RESID 10 (Y): CA 56.420 56.420 57.214 -0.794 RESID 10 (Y): CB 41.030 41.030 38.978 2.052 RESID 11 (E): N 129.200 129.200 123.140 6.060 RESID 11 (E): C 173.300 173.300 175.163 -1.863 RESID 11 (E): CA 53.920 53.920 55.818 -1.898 RESID 11 (E): CB 32.160 32.160 31.057 1.103 RESID 12 (V): N 125.300 125.300 121.119 4.181 RESID 12 (V): C 175.100 175.100 174.136 0.964 RESID 12 (V): CA 60.220 60.220 61.349 -1.129 RESID 12 (V): CB 34.080 34.080 33.222 0.858 RESID 13 (H): N 125.700 125.700 125.491 0.209 RESID 13 (H): C 172.700 172.700 174.105 -1.405 RESID 13 (H): CA 50.870 50.870 55.864 -4.994 RESID 13 (H): CB 31.560 31.560 31.618 -0.058 RESID 15 (Q): N 123.200 123.200 123.797 -0.597 RESID 15 (Q): C 173.800 173.800 174.838 -1.038 RESID 15 (Q): CA 53.990 53.990 54.917 -0.927 RESID 15 (Q): CB 32.980 32.980 30.550 2.430 RESID 16 (K): N 120.200 120.200 120.266 -0.066 RESID 16 (K): C 173.500 173.500 174.412 -0.912 RESID 16 (K): CA 54.180 54.180 56.381 -2.201 RESID 16 (K): CB 35.960 35.960 33.511 2.449 RESID 17 (L): N 126.300 126.300 125.536 0.764 RESID 17 (L): C 174.200 174.200 175.946 -1.746 RESID 17 (L): CA 53.640 53.640 54.003 -0.363 RESID 17 (L): CB 43.690 43.690 44.198 -0.508 RESID 18 (V): N 123.100 123.100 121.382 1.718 RESID 18 (V): C 172.000 172.000 175.330 -3.330 RESID 18 (V): CA 61.240 61.240 62.182 -0.942 RESID 18 (V): CB 33.190 33.190 32.465 0.725 RESID 19 (F): N 128.200 128.200 124.370 3.830 RESID 19 (F): C 174.500 174.500 175.463 -0.963 RESID 19 (F): CA 54.550 54.550 57.248 -2.697 RESID 19 (F): CB 41.470 41.470 41.443 0.028 RESID 20 (F): N 119.000 119.000 120.433 -1.433 RESID 20 (F): C 176.800 176.800 175.992 0.808 RESID 20 (F): CA 57.010 57.010 57.755 -0.746 RESID 20 (F): CB 34.150 34.150 37.532 -3.382 RESID 21 (A): N 117.000 117.000 123.776 -6.776 RESID 21 (A): C 176.300 176.300 177.667 -1.367 RESID 21 (A): CA 56.990 56.990 52.863 4.127 RESID 21 (A): CB 18.500 18.500 19.730 -1.230 RESID 22 (E): N 113.800 113.800 121.446 -7.646 RESID 22 (E): CA 54.980 54.980 56.147 -1.167 RESID 22 (E): CB 33.800 33.800 29.014 4.786 RESID 23 (D): N 130.900 130.900 122.803 8.097 RESID 23 (D): C 174.600 174.600 175.810 -1.210 RESID 23 (D): CA 52.280 52.280 53.338 -1.058 RESID 23 (D): CB 42.780 42.780 41.607 1.173 RESID 24 (V): N 122.800 122.800 120.735 2.065 RESID 24 (V): C 178.300 178.300 176.729 1.571 RESID 24 (V): CA 59.690 59.690 62.660 -2.970 RESID 24 (V): CB 34.590 34.590 32.567 2.023 RESID 25 (G): N 110.100 110.100 109.053 1.047 RESID 25 (G): C 172.600 172.600 174.504 -1.904 RESID 25 (G): CA 46.750 46.750 44.663 2.087 RESID 26 (S): N 111.200 111.200 114.665 -3.465 RESID 26 (S): C 173.500 173.500 174.959 -1.459 RESID 26 (S): CA 56.880 56.880 57.727 -0.847 RESID 26 (S): CB 64.760 64.760 64.442 0.318 RESID 27 (N): N 113.400 113.400 118.934 -5.534 RESID 27 (N): C 175.700 175.700 174.753 0.947 RESID 27 (N): CA 52.450 52.450 53.742 -1.292 RESID 27 (N): CB 42.880 42.880 37.715 5.165 RESID 28 (K): N 123.600 123.600 123.816 -0.216 RESID 28 (K): C 175.100 175.100 177.685 -2.585 RESID 28 (K): CA 53.800 53.800 56.142 -2.342 RESID 28 (K): CB 36.930 36.930 33.440 3.490 RESID 29 (G): N 113.800 113.800 109.411 4.389 RESID 29 (G): C 171.900 171.900 173.536 -1.636 RESID 29 (G): CA 48.570 48.570 44.820 3.750 RESID 30 (A): N 119.600 119.600 122.478 -2.878 RESID 30 (A): C 175.100 175.100 176.606 -1.506 RESID 30 (A): CA 50.270 50.270 51.669 -1.399 RESID 30 (A): CB 23.490 23.490 20.610 2.880 RESID 31 (I): N 117.100 117.100 122.955 -5.855 RESID 31 (I): C 172.800 172.800 175.647 -2.847 RESID 31 (I): CA 56.330 56.330 62.115 -5.785 RESID 31 (I): CB 38.430 38.430 38.068 0.362 RESID 32 (I): N 124.700 124.700 124.450 0.250 RESID 32 (I): C 175.900 175.900 175.675 0.225 RESID 32 (I): CA 58.500 58.500 60.446 -1.946 RESID 32 (I): CB 41.080 41.080 40.639 0.441 RESID 33 (G): N 113.900 113.900 109.075 4.825 RESID 33 (G): C 171.600 171.600 173.862 -2.262 RESID 33 (G): CA 48.550 48.550 45.464 3.086 RESID 34 (L): N 123.000 123.000 120.931 2.069 RESID 34 (L): C 173.800 173.800 175.886 -2.086 RESID 34 (L): CA 54.160 54.160 54.959 -0.799 RESID 34 (L): CB 45.200 45.200 42.665 2.535 RESID 35 (M): N 125.100 125.100 123.952 1.148 RESID 35 (M): C 173.400 173.400 174.355 -0.955 RESID 35 (M): CA 53.470 53.470 55.099 -1.629 RESID 35 (M): CB 37.340 37.340 34.007 3.333 RESID 36 (V): N 125.200 125.200 123.363 1.837 RESID 36 (V): C 175.800 175.800 175.367 0.433 RESID 36 (V): CA 58.940 58.940 61.129 -2.188 RESID 36 (V): CB 35.040 35.040 34.066 0.974 RESID 37 (G): N 116.100 116.100 109.257 6.843 RESID 37 (G): C 173.400 173.400 174.346 -0.946 RESID 37 (G): CA 47.750 47.750 45.262 2.488 RESID 38 (G): N 106.000 106.000 107.826 -1.826 RESID 38 (G): C 169.800 169.800 172.396 -2.596 RESID 38 (G): CA 44.870 44.870 44.565 0.305 RESID 39 (V): N 117.900 117.900 116.733 1.167 RESID 39 (V): C 172.700 172.700 175.665 -2.965 RESID 39 (V): CA 60.240 60.240 60.688 -0.448 RESID 39 (V): CB 36.090 36.090 33.963 2.127 N HA C CA CB H RESID 3 (E): -2.512 ----- -1.592 -1.849 2.602 ----- RESID 4 (F): 2.813 ----- -2.773 -1.241 0.868 ----- RESID 5 (R): 3.172 ----- -1.306 -1.418 0.372 ----- RESID 6 (H): 1.216 ----- -2.237 -5.030 0.249 ----- RESID 7 (D): 2.888 ----- -2.113 -2.531 0.791 ----- RESID 8 (S): 0.476 ----- 1.481 -3.040 0.245 ----- RESID 9 (G): 4.192 ----- 0.137 2.394 ----- ----- RESID 10 (Y): 1.551 ----- -2.167 -0.794 2.052 ----- RESID 11 (E): 6.060 ----- -1.863 -1.898 1.103 ----- RESID 12 (V): 4.181 ----- 0.964 -1.129 0.858 ----- RESID 13 (H): 0.209 ----- -1.405 -4.994 -0.058 ----- RESID 15 (Q): -0.597 ----- -1.038 -0.927 2.430 ----- RESID 16 (K): -0.066 ----- -0.912 -2.201 2.449 ----- RESID 17 (L): 0.764 ----- -1.746 -0.363 -0.508 ----- RESID 18 (V): 1.718 ----- -3.330 -0.942 0.725 ----- RESID 19 (F): 3.830 ----- -0.963 -2.697 0.028 ----- RESID 20 (F): -1.433 ----- 0.808 -0.746 -3.382 ----- RESID 21 (A): -6.776 ----- -1.367 4.127 -1.230 ----- RESID 22 (E): -7.646 ----- ----- -1.167 4.786 ----- RESID 23 (D): 8.097 ----- -1.210 -1.058 1.173 ----- RESID 24 (V): 2.065 ----- 1.571 -2.970 2.023 ----- RESID 25 (G): 1.047 ----- -1.904 2.087 ----- ----- RESID 26 (S): -3.465 ----- -1.459 -0.847 0.318 ----- RESID 27 (N): -5.534 ----- 0.947 -1.292 5.165 ----- RESID 28 (K): -0.216 ----- -2.585 -2.342 3.490 ----- RESID 29 (G): 4.389 ----- -1.636 3.750 ----- ----- RESID 30 (A): -2.878 ----- -1.506 -1.399 2.880 ----- RESID 31 (I): -5.855 ----- -2.847 -5.785 0.362 ----- RESID 32 (I): 0.250 ----- 0.225 -1.946 0.441 ----- RESID 33 (G): 4.825 ----- -2.262 3.086 ----- ----- RESID 34 (L): 2.069 ----- -2.086 -0.799 2.535 ----- RESID 35 (M): 1.148 ----- -0.955 -1.629 3.333 ----- RESID 36 (V): 1.837 ----- 0.433 -2.188 0.974 ----- RESID 37 (G): 6.843 ----- -0.946 2.488 ----- ----- RESID 38 (G): -1.826 ----- -2.596 0.305 ----- ----- RESID 39 (V): 1.167 ----- -2.965 -0.448 2.127 ----- DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 37 Average Difference: -0.695 +/- 3.652 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.784 ppm Count: 36 Average Difference: 1.249 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 2.457 ppm Count: 37 Average Difference: 1.083 +/- 2.237 ppm DATA CS_STAT_INFO CB RMS: 2.274 ppm Count: 31 Average Difference: -1.413 +/- 1.811 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 2 (A): N 120.400 120.400 123.365 -2.965 RESID 2 (A): C 175.200 175.200 177.427 -2.227 RESID 2 (A): CA 50.100 50.100 52.678 -2.578 RESID 2 (A): CB 24.140 24.140 19.432 4.708 RESID 3 (E): N 120.100 120.100 123.557 -3.457 RESID 3 (E): C 173.200 173.200 175.317 -2.117 RESID 3 (E): CA 54.420 54.420 56.137 -1.717 RESID 3 (E): CB 33.660 33.660 30.798 2.862 RESID 4 (F): N 125.600 125.600 122.170 3.430 RESID 4 (F): C 173.300 173.300 176.105 -2.805 RESID 4 (F): CA 56.590 56.590 57.811 -1.221 RESID 4 (F): CB 40.770 40.770 39.658 1.112 RESID 5 (R): N 124.600 124.600 119.298 5.302 RESID 5 (R): C 173.400 173.400 175.340 -1.940 RESID 5 (R): CA 54.190 54.190 55.803 -1.613 RESID 5 (R): CB 32.600 32.600 30.431 2.169 RESID 6 (H): N 124.700 124.700 120.992 3.708 RESID 6 (H): C 171.700 171.700 174.694 -2.994 RESID 6 (H): CA 50.570 50.570 55.294 -4.724 RESID 6 (H): CB 31.450 31.450 30.862 0.588 RESID 7 (D): N 129.400 129.400 125.041 4.359 RESID 7 (D): C 173.600 173.600 176.054 -2.454 RESID 7 (D): CA 51.940 51.940 55.231 -3.291 RESID 7 (D): CB 42.340 42.340 41.587 0.753 RESID 8 (S): N 115.700 115.700 116.274 -0.574 RESID 8 (S): C 175.100 175.100 173.167 1.933 RESID 8 (S): CA 54.660 54.660 57.379 -2.719 RESID 8 (S): CB 65.820 65.820 64.922 0.898 RESID 9 (G): N 112.600 112.600 110.332 2.268 RESID 9 (G): C 173.000 173.000 173.290 -0.290 RESID 9 (G): CA 47.100 47.100 44.714 2.386 RESID 10 (Y): N 120.400 120.400 119.827 0.573 RESID 10 (Y): C 173.000 173.000 175.655 -2.655 RESID 10 (Y): CA 56.420 56.420 57.071 -0.651 RESID 10 (Y): CB 41.030 41.030 38.623 2.407 RESID 11 (E): N 129.200 129.200 124.575 4.625 RESID 11 (E): C 173.300 173.300 175.187 -1.887 RESID 11 (E): CA 53.920 53.920 55.710 -1.790 RESID 11 (E): CB 32.160 32.160 30.904 1.256 RESID 12 (V): N 125.300 125.300 121.758 3.542 RESID 12 (V): C 175.100 175.100 174.475 0.625 RESID 12 (V): CA 60.220 60.220 62.226 -2.006 RESID 12 (V): CB 34.080 34.080 32.958 1.122 RESID 13 (H): N 125.700 125.700 126.208 -0.508 RESID 13 (H): C 172.700 172.700 173.856 -1.156 RESID 13 (H): CA 50.870 50.870 55.523 -4.653 RESID 13 (H): CB 31.560 31.560 32.147 -0.587 RESID 15 (Q): N 123.200 123.200 125.035 -1.835 RESID 15 (Q): C 173.800 173.800 175.637 -1.837 RESID 15 (Q): CA 53.990 53.990 55.280 -1.290 RESID 15 (Q): CB 32.980 32.980 29.680 3.300 RESID 16 (K): N 120.200 120.200 126.262 -6.062 RESID 16 (K): C 173.500 173.500 175.207 -1.707 RESID 16 (K): CA 54.180 54.180 56.148 -1.968 RESID 16 (K): CB 35.960 35.960 32.721 3.239 RESID 17 (L): N 126.300 126.300 127.057 -0.757 RESID 17 (L): C 174.200 174.200 175.194 -0.994 RESID 17 (L): CA 53.640 53.640 54.388 -0.748 RESID 17 (L): CB 43.690 43.690 43.339 0.351 RESID 18 (V): N 123.100 123.100 123.016 0.084 RESID 18 (V): C 172.000 172.000 175.107 -3.107 RESID 18 (V): CA 61.240 61.240 61.798 -0.558 RESID 18 (V): CB 33.190 33.190 33.304 -0.114 RESID 19 (F): N 128.200 128.200 125.687 2.513 RESID 19 (F): C 174.500 174.500 176.227 -1.727 RESID 19 (F): CA 54.550 54.550 59.357 -4.807 RESID 19 (F): CB 41.470 41.470 39.806 1.664 RESID 20 (F): N 119.000 119.000 119.615 -0.615 RESID 20 (F): C 176.800 176.800 174.513 2.287 RESID 20 (F): CA 57.010 57.010 58.700 -1.690 RESID 20 (F): CB 34.150 34.150 39.572 -5.422 RESID 21 (A): N 117.000 117.000 127.485 -10.485 RESID 21 (A): C 176.300 176.300 177.608 -1.308 RESID 21 (A): CA 56.990 56.990 52.947 4.043 RESID 21 (A): CB 18.500 18.500 18.090 0.409 RESID 22 (E): N 113.800 113.800 122.358 -8.558 RESID 22 (E): CA 54.980 54.980 56.233 -1.254 RESID 22 (E): CB 33.800 33.800 30.733 3.067 RESID 23 (D): N 130.900 130.900 122.934 7.966 RESID 23 (D): C 174.600 174.600 175.823 -1.223 RESID 23 (D): CA 52.280 52.280 53.478 -1.198 RESID 23 (D): CB 42.780 42.780 42.514 0.266 RESID 24 (V): N 122.800 122.800 122.509 0.291 RESID 24 (V): C 178.300 178.300 178.154 0.146 RESID 24 (V): CA 59.690 59.690 62.423 -2.733 RESID 24 (V): CB 34.590 34.590 32.271 2.319 RESID 25 (G): N 110.100 110.100 109.961 0.139 RESID 25 (G): C 172.600 172.600 174.028 -1.428 RESID 25 (G): CA 46.750 46.750 44.854 1.896 RESID 26 (S): N 111.200 111.200 116.221 -5.021 RESID 26 (S): C 173.500 173.500 174.787 -1.287 RESID 26 (S): CA 56.880 56.880 58.430 -1.550 RESID 26 (S): CB 64.760 64.760 64.148 0.612 RESID 27 (N): N 113.400 113.400 121.898 -8.498 RESID 27 (N): C 175.700 175.700 174.679 1.021 RESID 27 (N): CA 52.450 52.450 53.189 -0.739 RESID 27 (N): CB 42.880 42.880 38.265 4.615 RESID 28 (K): N 123.600 123.600 126.519 -2.919 RESID 28 (K): C 175.100 175.100 177.388 -2.288 RESID 28 (K): CA 53.800 53.800 55.894 -2.094 RESID 28 (K): CB 36.930 36.930 33.059 3.871 RESID 29 (G): N 113.800 113.800 111.811 1.989 RESID 29 (G): C 171.900 171.900 173.891 -1.991 RESID 29 (G): CA 48.570 48.570 44.642 3.928 RESID 30 (A): N 119.600 119.600 122.689 -3.089 RESID 30 (A): C 175.100 175.100 176.884 -1.784 RESID 30 (A): CA 50.270 50.270 51.462 -1.192 RESID 30 (A): CB 23.490 23.490 20.018 3.472 RESID 31 (I): N 117.100 117.100 123.012 -5.912 RESID 31 (I): C 172.800 172.800 175.578 -2.778 RESID 31 (I): CA 56.330 56.330 61.335 -5.005 RESID 31 (I): CB 38.430 38.430 38.675 -0.245 RESID 32 (I): N 124.700 124.700 125.467 -0.767 RESID 32 (I): C 175.900 175.900 175.828 0.072 RESID 32 (I): CA 58.500 58.500 61.039 -2.539 RESID 32 (I): CB 41.080 41.080 39.930 1.150 RESID 33 (G): N 113.900 113.900 114.362 -0.462 RESID 33 (G): C 171.600 171.600 174.381 -2.781 RESID 33 (G): CA 48.550 48.550 45.186 3.364 RESID 34 (L): N 123.000 123.000 121.421 1.579 RESID 34 (L): C 173.800 173.800 176.180 -2.380 RESID 34 (L): CA 54.160 54.160 54.708 -0.548 RESID 34 (L): CB 45.200 45.200 43.047 2.153 RESID 35 (M): N 125.100 125.100 124.506 0.594 RESID 35 (M): C 173.400 173.400 174.673 -1.273 RESID 35 (M): CA 53.470 53.470 55.178 -1.708 RESID 35 (M): CB 37.340 37.340 34.728 2.612 RESID 36 (V): N 125.200 125.200 122.202 2.998 RESID 36 (V): C 175.800 175.800 175.194 0.606 RESID 36 (V): CA 58.940 58.940 62.112 -3.172 RESID 36 (V): CB 35.040 35.040 34.409 0.631 RESID 37 (G): N 116.100 116.100 110.169 5.931 RESID 37 (G): C 173.400 173.400 173.834 -0.434 RESID 37 (G): CA 47.750 47.750 45.465 2.285 RESID 38 (G): N 106.000 106.000 108.812 -2.812 RESID 38 (G): C 169.800 169.800 172.536 -2.736 RESID 38 (G): CA 44.870 44.870 45.327 -0.457 RESID 39 (V): N 117.900 117.900 117.116 0.784 RESID 39 (V): C 172.700 172.700 175.305 -2.605 RESID 39 (V): CA 60.240 60.240 60.487 -0.247 RESID 39 (V): CB 36.090 36.090 33.713 2.377 N HA C CA CB H RESID 3 (E): -3.457 ----- -2.117 -1.717 2.862 ----- RESID 4 (F): 3.430 ----- -2.805 -1.221 1.112 ----- RESID 5 (R): 5.302 ----- -1.940 -1.613 2.169 ----- RESID 6 (H): 3.708 ----- -2.994 -4.724 0.588 ----- RESID 7 (D): 4.359 ----- -2.454 -3.291 0.753 ----- RESID 8 (S): -0.574 ----- 1.933 -2.719 0.898 ----- RESID 9 (G): 2.268 ----- -0.290 2.386 ----- ----- RESID 10 (Y): 0.573 ----- -2.655 -0.651 2.407 ----- RESID 11 (E): 4.625 ----- -1.887 -1.790 1.256 ----- RESID 12 (V): 3.542 ----- 0.625 -2.006 1.122 ----- RESID 13 (H): -0.508 ----- -1.156 -4.653 -0.587 ----- RESID 15 (Q): -1.835 ----- -1.837 -1.290 3.300 ----- RESID 16 (K): -6.062 ----- -1.707 -1.968 3.239 ----- RESID 17 (L): -0.757 ----- -0.994 -0.748 0.351 ----- RESID 18 (V): 0.084 ----- -3.107 -0.558 -0.114 ----- RESID 19 (F): 2.513 ----- -1.727 -4.807 1.664 ----- RESID 20 (F): -0.615 ----- 2.287 -1.690 -5.422 ----- RESID 21 (A): -10.485 ----- -1.308 4.043 0.409 ----- RESID 22 (E): -8.558 ----- ----- -1.254 3.067 ----- RESID 23 (D): 7.966 ----- -1.223 -1.198 0.266 ----- RESID 24 (V): 0.291 ----- 0.146 -2.733 2.319 ----- RESID 25 (G): 0.139 ----- -1.428 1.896 ----- ----- RESID 26 (S): -5.021 ----- -1.287 -1.550 0.612 ----- RESID 27 (N): -8.498 ----- 1.021 -0.739 4.615 ----- RESID 28 (K): -2.919 ----- -2.288 -2.094 3.871 ----- RESID 29 (G): 1.989 ----- -1.991 3.928 ----- ----- RESID 30 (A): -3.089 ----- -1.784 -1.192 3.472 ----- RESID 31 (I): -5.912 ----- -2.778 -5.005 -0.245 ----- RESID 32 (I): -0.767 ----- 0.072 -2.539 1.150 ----- RESID 33 (G): -0.462 ----- -2.781 3.364 ----- ----- RESID 34 (L): 1.579 ----- -2.380 -0.548 2.153 ----- RESID 35 (M): 0.594 ----- -1.273 -1.708 2.612 ----- RESID 36 (V): 2.998 ----- 0.606 -3.172 0.631 ----- RESID 37 (G): 5.931 ----- -0.434 2.285 ----- ----- RESID 38 (G): -2.812 ----- -2.736 -0.457 ----- ----- RESID 39 (V): 0.784 ----- -2.605 -0.247 2.377 ----- DATA CS_STAT_INFO N RMS: 4.153 ppm Count: 37 Average Difference: 0.341 +/- 4.196 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.938 ppm Count: 36 Average Difference: 1.375 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 2.535 ppm Count: 37 Average Difference: 1.204 +/- 2.261 ppm DATA CS_STAT_INFO CB RMS: 2.432 ppm Count: 31 Average Difference: -1.536 +/- 1.916 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 2 (A): N 120.400 120.400 122.638 -2.238 RESID 2 (A): C 175.200 175.200 176.946 -1.746 RESID 2 (A): CA 50.100 50.100 52.692 -2.592 RESID 2 (A): CB 24.140 24.140 19.300 4.840 RESID 3 (E): N 120.100 120.100 122.637 -2.537 RESID 3 (E): C 173.200 173.200 174.766 -1.566 RESID 3 (E): CA 54.420 54.420 56.210 -1.790 RESID 3 (E): CB 33.660 33.660 31.069 2.591 RESID 4 (F): N 125.600 125.600 123.125 2.475 RESID 4 (F): C 173.300 173.300 175.791 -2.491 RESID 4 (F): CA 56.590 56.590 57.912 -1.322 RESID 4 (F): CB 40.770 40.770 40.032 0.738 RESID 5 (R): N 124.600 124.600 122.551 2.049 RESID 5 (R): C 173.400 173.400 174.327 -0.927 RESID 5 (R): CA 54.190 54.190 55.251 -1.061 RESID 5 (R): CB 32.600 32.600 33.087 -0.487 RESID 6 (H): N 124.700 124.700 120.218 4.482 RESID 6 (H): C 171.700 171.700 174.348 -2.648 RESID 6 (H): CA 50.570 50.570 55.843 -5.273 RESID 6 (H): CB 31.450 31.450 30.873 0.577 RESID 7 (D): N 129.400 129.400 124.171 5.229 RESID 7 (D): C 173.600 173.600 176.121 -2.521 RESID 7 (D): CA 51.940 51.940 55.033 -3.093 RESID 7 (D): CB 42.340 42.340 41.898 0.442 RESID 8 (S): N 115.700 115.700 113.982 1.718 RESID 8 (S): C 175.100 175.100 172.983 2.117 RESID 8 (S): CA 54.660 54.660 57.952 -3.292 RESID 8 (S): CB 65.820 65.820 65.292 0.528 RESID 9 (G): N 112.600 112.600 110.793 1.807 RESID 9 (G): C 173.000 173.000 172.950 0.050 RESID 9 (G): CA 47.100 47.100 44.755 2.345 RESID 10 (Y): N 120.400 120.400 120.474 -0.074 RESID 10 (Y): C 173.000 173.000 175.360 -2.360 RESID 10 (Y): CA 56.420 56.420 57.248 -0.828 RESID 10 (Y): CB 41.030 41.030 38.827 2.203 RESID 11 (E): N 129.200 129.200 124.501 4.699 RESID 11 (E): C 173.300 173.300 175.277 -1.977 RESID 11 (E): CA 53.920 53.920 55.797 -1.877 RESID 11 (E): CB 32.160 32.160 30.713 1.447 RESID 12 (V): N 125.300 125.300 121.727 3.573 RESID 12 (V): C 175.100 175.100 174.085 1.015 RESID 12 (V): CA 60.220 60.220 61.587 -1.367 RESID 12 (V): CB 34.080 34.080 33.399 0.681 RESID 13 (H): N 125.700 125.700 125.361 0.339 RESID 13 (H): C 172.700 172.700 174.206 -1.506 RESID 13 (H): CA 50.870 50.870 56.031 -5.161 RESID 13 (H): CB 31.560 31.560 31.551 0.009 RESID 15 (Q): N 123.200 123.200 123.399 -0.199 RESID 15 (Q): C 173.800 173.800 174.449 -0.649 RESID 15 (Q): CA 53.990 53.990 54.441 -0.451 RESID 15 (Q): CB 32.980 32.980 31.813 1.167 RESID 16 (K): N 120.200 120.200 120.662 -0.462 RESID 16 (K): C 173.500 173.500 174.432 -0.932 RESID 16 (K): CA 54.180 54.180 56.265 -2.085 RESID 16 (K): CB 35.960 35.960 33.293 2.667 RESID 17 (L): N 126.300 126.300 126.539 -0.239 RESID 17 (L): C 174.200 174.200 175.820 -1.620 RESID 17 (L): CA 53.640 53.640 53.782 -0.142 RESID 17 (L): CB 43.690 43.690 42.990 0.700 RESID 18 (V): N 123.100 123.100 121.130 1.970 RESID 18 (V): C 172.000 172.000 175.635 -3.635 RESID 18 (V): CA 61.240 61.240 61.736 -0.496 RESID 18 (V): CB 33.190 33.190 33.075 0.115 RESID 19 (F): N 128.200 128.200 124.477 3.723 RESID 19 (F): C 174.500 174.500 175.801 -1.301 RESID 19 (F): CA 54.550 54.550 58.964 -4.414 RESID 19 (F): CB 41.470 41.470 39.893 1.577 RESID 20 (F): N 119.000 119.000 120.957 -1.957 RESID 20 (F): C 176.800 176.800 174.683 2.117 RESID 20 (F): CA 57.010 57.010 59.211 -2.201 RESID 20 (F): CB 34.150 34.150 39.568 -5.418 RESID 21 (A): N 117.000 117.000 127.404 -10.404 RESID 21 (A): C 176.300 176.300 177.538 -1.238 RESID 21 (A): CA 56.990 56.990 52.914 4.076 RESID 21 (A): CB 18.500 18.500 18.096 0.404 RESID 22 (E): N 113.800 113.800 122.524 -8.724 RESID 22 (E): CA 54.980 54.980 56.313 -1.333 RESID 22 (E): CB 33.800 33.800 30.592 3.208 RESID 23 (D): N 130.900 130.900 123.207 7.693 RESID 23 (D): C 174.600 174.600 175.742 -1.142 RESID 23 (D): CA 52.280 52.280 53.388 -1.108 RESID 23 (D): CB 42.780 42.780 42.448 0.332 RESID 24 (V): N 122.800 122.800 121.790 1.010 RESID 24 (V): C 178.300 178.300 177.288 1.012 RESID 24 (V): CA 59.690 59.690 62.125 -2.435 RESID 24 (V): CB 34.590 34.590 31.829 2.761 RESID 25 (G): N 110.100 110.100 109.636 0.464 RESID 25 (G): C 172.600 172.600 173.844 -1.244 RESID 25 (G): CA 46.750 46.750 44.590 2.160 RESID 26 (S): N 111.200 111.200 115.683 -4.483 RESID 26 (S): C 173.500 173.500 174.641 -1.141 RESID 26 (S): CA 56.880 56.880 58.055 -1.175 RESID 26 (S): CB 64.760 64.760 63.958 0.802 RESID 27 (N): N 113.400 113.400 122.879 -9.479 RESID 27 (N): C 175.700 175.700 174.789 0.911 RESID 27 (N): CA 52.450 52.450 53.402 -0.952 RESID 27 (N): CB 42.880 42.880 38.773 4.106 RESID 28 (K): N 123.600 123.600 126.330 -2.730 RESID 28 (K): C 175.100 175.100 177.274 -2.174 RESID 28 (K): CA 53.800 53.800 55.810 -2.010 RESID 28 (K): CB 36.930 36.930 33.344 3.586 RESID 29 (G): N 113.800 113.800 111.358 2.442 RESID 29 (G): C 171.900 171.900 173.887 -1.987 RESID 29 (G): CA 48.570 48.570 44.693 3.877 RESID 30 (A): N 119.600 119.600 121.390 -1.790 RESID 30 (A): C 175.100 175.100 176.581 -1.481 RESID 30 (A): CA 50.270 50.270 51.467 -1.197 RESID 30 (A): CB 23.490 23.490 19.604 3.886 RESID 31 (I): N 117.100 117.100 122.688 -5.588 RESID 31 (I): C 172.800 172.800 175.761 -2.961 RESID 31 (I): CA 56.330 56.330 61.066 -4.736 RESID 31 (I): CB 38.430 38.430 39.022 -0.592 RESID 32 (I): N 124.700 124.700 123.814 0.886 RESID 32 (I): C 175.900 175.900 175.874 0.026 RESID 32 (I): CA 58.500 58.500 61.245 -2.745 RESID 32 (I): CB 41.080 41.080 38.421 2.659 RESID 33 (G): N 113.900 113.900 114.623 -0.723 RESID 33 (G): C 171.600 171.600 174.612 -3.012 RESID 33 (G): CA 48.550 48.550 44.846 3.704 RESID 34 (L): N 123.000 123.000 124.165 -1.165 RESID 34 (L): C 173.800 173.800 177.532 -3.732 RESID 34 (L): CA 54.160 54.160 55.153 -0.993 RESID 34 (L): CB 45.200 45.200 42.558 2.642 RESID 35 (M): N 125.100 125.100 122.584 2.516 RESID 35 (M): C 173.400 173.400 174.125 -0.725 RESID 35 (M): CA 53.470 53.470 54.941 -1.471 RESID 35 (M): CB 37.340 37.340 34.159 3.181 RESID 36 (V): N 125.200 125.200 123.473 1.727 RESID 36 (V): C 175.800 175.800 174.937 0.863 RESID 36 (V): CA 58.940 58.940 62.125 -3.185 RESID 36 (V): CB 35.040 35.040 34.646 0.394 RESID 37 (G): N 116.100 116.100 111.238 4.862 RESID 37 (G): C 173.400 173.400 173.656 -0.256 RESID 37 (G): CA 47.750 47.750 45.564 2.186 RESID 38 (G): N 106.000 106.000 109.937 -3.937 RESID 38 (G): C 169.800 169.800 172.693 -2.893 RESID 38 (G): CA 44.870 44.870 44.711 0.159 RESID 39 (V): N 117.900 117.900 117.821 0.079 RESID 39 (V): C 172.700 172.700 175.571 -2.871 RESID 39 (V): CA 60.240 60.240 61.037 -0.797 RESID 39 (V): CB 36.090 36.090 33.431 2.659 N HA C CA CB H RESID 3 (E): -2.537 ----- -1.566 -1.790 2.591 ----- RESID 4 (F): 2.475 ----- -2.491 -1.322 0.738 ----- RESID 5 (R): 2.049 ----- -0.927 -1.061 -0.487 ----- RESID 6 (H): 4.482 ----- -2.648 -5.273 0.577 ----- RESID 7 (D): 5.229 ----- -2.521 -3.093 0.442 ----- RESID 8 (S): 1.718 ----- 2.117 -3.292 0.528 ----- RESID 9 (G): 1.807 ----- 0.050 2.345 ----- ----- RESID 10 (Y): -0.074 ----- -2.360 -0.828 2.203 ----- RESID 11 (E): 4.699 ----- -1.977 -1.877 1.447 ----- RESID 12 (V): 3.573 ----- 1.015 -1.367 0.681 ----- RESID 13 (H): 0.339 ----- -1.506 -5.161 0.009 ----- RESID 15 (Q): -0.199 ----- -0.649 -0.451 1.167 ----- RESID 16 (K): -0.462 ----- -0.932 -2.085 2.667 ----- RESID 17 (L): -0.239 ----- -1.620 -0.142 0.700 ----- RESID 18 (V): 1.970 ----- -3.635 -0.496 0.115 ----- RESID 19 (F): 3.723 ----- -1.301 -4.414 1.577 ----- RESID 20 (F): -1.957 ----- 2.117 -2.201 -5.418 ----- RESID 21 (A): -10.404 ----- -1.238 4.076 0.404 ----- RESID 22 (E): -8.724 ----- ----- -1.333 3.208 ----- RESID 23 (D): 7.693 ----- -1.142 -1.108 0.332 ----- RESID 24 (V): 1.010 ----- 1.012 -2.435 2.761 ----- RESID 25 (G): 0.464 ----- -1.244 2.160 ----- ----- RESID 26 (S): -4.483 ----- -1.141 -1.175 0.802 ----- RESID 27 (N): -9.479 ----- 0.911 -0.952 4.106 ----- RESID 28 (K): -2.730 ----- -2.174 -2.010 3.586 ----- RESID 29 (G): 2.442 ----- -1.987 3.877 ----- ----- RESID 30 (A): -1.790 ----- -1.481 -1.197 3.886 ----- RESID 31 (I): -5.588 ----- -2.961 -4.736 -0.592 ----- RESID 32 (I): 0.886 ----- 0.026 -2.745 2.659 ----- RESID 33 (G): -0.723 ----- -3.012 3.704 ----- ----- RESID 34 (L): -1.165 ----- -3.732 -0.993 2.642 ----- RESID 35 (M): 2.516 ----- -0.725 -1.471 3.181 ----- RESID 36 (V): 1.727 ----- 0.863 -3.185 0.394 ----- RESID 37 (G): 4.862 ----- -0.256 2.186 ----- ----- RESID 38 (G): -3.937 ----- -2.893 0.159 ----- ----- RESID 39 (V): 0.079 ----- -2.871 -0.797 2.659 ----- DATA CS_STAT_INFO N RMS: 3.980 ppm Count: 37 Average Difference: 0.081 +/- 4.034 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.934 ppm Count: 36 Average Difference: 1.240 +/- 1.505 ppm DATA CS_STAT_INFO CA RMS: 2.567 ppm Count: 37 Average Difference: 1.164 +/- 2.319 ppm DATA CS_STAT_INFO CB RMS: 2.378 ppm Count: 31 Average Difference: -1.432 +/- 1.930 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 2 (A): N 120.400 120.400 122.728 -2.328 RESID 2 (A): C 175.200 175.200 176.964 -1.764 RESID 2 (A): CA 50.100 50.100 52.645 -2.545 RESID 2 (A): CB 24.140 24.140 19.357 4.783 RESID 3 (E): N 120.100 120.100 122.637 -2.537 RESID 3 (E): C 173.200 173.200 174.763 -1.563 RESID 3 (E): CA 54.420 54.420 56.212 -1.792 RESID 3 (E): CB 33.660 33.660 31.076 2.584 RESID 4 (F): N 125.600 125.600 123.147 2.453 RESID 4 (F): C 173.300 173.300 175.784 -2.484 RESID 4 (F): CA 56.590 56.590 57.909 -1.319 RESID 4 (F): CB 40.770 40.770 40.030 0.740 RESID 5 (R): N 124.600 124.600 122.632 1.968 RESID 5 (R): C 173.400 173.400 174.317 -0.917 RESID 5 (R): CA 54.190 54.190 55.245 -1.055 RESID 5 (R): CB 32.600 32.600 33.077 -0.477 RESID 6 (H): N 124.700 124.700 120.615 4.085 RESID 6 (H): C 171.700 171.700 174.312 -2.612 RESID 6 (H): CA 50.570 50.570 55.951 -5.381 RESID 6 (H): CB 31.450 31.450 31.193 0.257 RESID 7 (D): N 129.400 129.400 124.284 5.116 RESID 7 (D): C 173.600 173.600 176.262 -2.662 RESID 7 (D): CA 51.940 51.940 54.763 -2.823 RESID 7 (D): CB 42.340 42.340 41.483 0.857 RESID 8 (S): N 115.700 115.700 115.315 0.385 RESID 8 (S): C 175.100 175.100 173.144 1.956 RESID 8 (S): CA 54.660 54.660 58.000 -3.340 RESID 8 (S): CB 65.820 65.820 65.375 0.445 RESID 9 (G): N 112.600 112.600 111.670 0.930 RESID 9 (G): C 173.000 173.000 172.914 0.086 RESID 9 (G): CA 47.100 47.100 44.825 2.275 RESID 10 (Y): N 120.400 120.400 120.497 -0.097 RESID 10 (Y): C 173.000 173.000 175.346 -2.346 RESID 10 (Y): CA 56.420 56.420 57.249 -0.829 RESID 10 (Y): CB 41.030 41.030 38.825 2.205 RESID 11 (E): N 129.200 129.200 124.445 4.755 RESID 11 (E): C 173.300 173.300 175.308 -2.008 RESID 11 (E): CA 53.920 53.920 55.752 -1.832 RESID 11 (E): CB 32.160 32.160 30.584 1.576 RESID 12 (V): N 125.300 125.300 121.798 3.502 RESID 12 (V): C 175.100 175.100 174.575 0.525 RESID 12 (V): CA 60.220 60.220 62.112 -1.892 RESID 12 (V): CB 34.080 34.080 33.005 1.075 RESID 13 (H): N 125.700 125.700 126.553 -0.853 RESID 13 (H): C 172.700 172.700 173.749 -1.049 RESID 13 (H): CA 50.870 50.870 55.676 -4.806 RESID 13 (H): CB 31.560 31.560 31.736 -0.176 RESID 15 (Q): N 123.200 123.200 123.072 0.128 RESID 15 (Q): C 173.800 173.800 174.140 -0.340 RESID 15 (Q): CA 53.990 53.990 54.154 -0.164 RESID 15 (Q): CB 32.980 32.980 32.661 0.319 RESID 16 (K): N 120.200 120.200 120.923 -0.723 RESID 16 (K): C 173.500 173.500 174.551 -1.051 RESID 16 (K): CA 54.180 54.180 56.266 -2.086 RESID 16 (K): CB 35.960 35.960 33.329 2.631 RESID 17 (L): N 126.300 126.300 126.272 0.028 RESID 17 (L): C 174.200 174.200 176.275 -2.075 RESID 17 (L): CA 53.640 53.640 53.943 -0.303 RESID 17 (L): CB 43.690 43.690 43.237 0.453 RESID 18 (V): N 123.100 123.100 121.054 2.046 RESID 18 (V): C 172.000 172.000 175.944 -3.944 RESID 18 (V): CA 61.240 61.240 61.802 -0.562 RESID 18 (V): CB 33.190 33.190 33.707 -0.517 RESID 19 (F): N 128.200 128.200 124.433 3.767 RESID 19 (F): C 174.500 174.500 175.752 -1.252 RESID 19 (F): CA 54.550 54.550 58.895 -4.345 RESID 19 (F): CB 41.470 41.470 39.792 1.678 RESID 20 (F): N 119.000 119.000 121.076 -2.076 RESID 20 (F): C 176.800 176.800 174.587 2.213 RESID 20 (F): CA 57.010 57.010 59.230 -2.220 RESID 20 (F): CB 34.150 34.150 39.621 -5.471 RESID 21 (A): N 117.000 117.000 126.848 -9.848 RESID 21 (A): C 176.300 176.300 177.770 -1.470 RESID 21 (A): CA 56.990 56.990 52.847 4.143 RESID 21 (A): CB 18.500 18.500 17.901 0.600 RESID 22 (E): N 113.800 113.800 122.553 -8.753 RESID 22 (E): CA 54.980 54.980 56.488 -1.508 RESID 22 (E): CB 33.800 33.800 30.400 3.400 RESID 23 (D): N 130.900 130.900 121.480 9.420 RESID 23 (D): C 174.600 174.600 175.684 -1.084 RESID 23 (D): CA 52.280 52.280 53.519 -1.239 RESID 23 (D): CB 42.780 42.780 42.344 0.435 RESID 24 (V): N 122.800 122.800 121.852 0.948 RESID 24 (V): C 178.300 178.300 177.517 0.783 RESID 24 (V): CA 59.690 59.690 62.506 -2.816 RESID 24 (V): CB 34.590 34.590 31.995 2.595 RESID 25 (G): N 110.100 110.100 109.864 0.236 RESID 25 (G): C 172.600 172.600 173.708 -1.108 RESID 25 (G): CA 46.750 46.750 44.680 2.070 RESID 26 (S): N 111.200 111.200 115.831 -4.631 RESID 26 (S): C 173.500 173.500 174.795 -1.295 RESID 26 (S): CA 56.880 56.880 57.980 -1.100 RESID 26 (S): CB 64.760 64.760 63.963 0.797 RESID 27 (N): N 113.400 113.400 122.809 -9.409 RESID 27 (N): C 175.700 175.700 174.827 0.873 RESID 27 (N): CA 52.450 52.450 53.306 -0.856 RESID 27 (N): CB 42.880 42.880 38.656 4.224 RESID 28 (K): N 123.600 123.600 126.054 -2.454 RESID 28 (K): C 175.100 175.100 177.339 -2.239 RESID 28 (K): CA 53.800 53.800 55.900 -2.100 RESID 28 (K): CB 36.930 36.930 33.468 3.462 RESID 29 (G): N 113.800 113.800 111.379 2.421 RESID 29 (G): C 171.900 171.900 173.917 -2.017 RESID 29 (G): CA 48.570 48.570 44.716 3.854 RESID 30 (A): N 119.600 119.600 121.402 -1.802 RESID 30 (A): C 175.100 175.100 176.543 -1.443 RESID 30 (A): CA 50.270 50.270 51.499 -1.229 RESID 30 (A): CB 23.490 23.490 19.636 3.854 RESID 31 (I): N 117.100 117.100 122.766 -5.666 RESID 31 (I): C 172.800 172.800 175.762 -2.962 RESID 31 (I): CA 56.330 56.330 61.099 -4.769 RESID 31 (I): CB 38.430 38.430 39.017 -0.587 RESID 32 (I): N 124.700 124.700 124.008 0.692 RESID 32 (I): C 175.900 175.900 175.870 0.030 RESID 32 (I): CA 58.500 58.500 61.247 -2.747 RESID 32 (I): CB 41.080 41.080 38.410 2.670 RESID 33 (G): N 113.900 113.900 114.550 -0.650 RESID 33 (G): C 171.600 171.600 174.617 -3.017 RESID 33 (G): CA 48.550 48.550 44.833 3.717 RESID 34 (L): N 123.000 123.000 124.008 -1.008 RESID 34 (L): C 173.800 173.800 177.444 -3.644 RESID 34 (L): CA 54.160 54.160 55.197 -1.037 RESID 34 (L): CB 45.200 45.200 42.549 2.651 RESID 35 (M): N 125.100 125.100 123.113 1.987 RESID 35 (M): C 173.400 173.400 174.139 -0.739 RESID 35 (M): CA 53.470 53.470 54.871 -1.401 RESID 35 (M): CB 37.340 37.340 35.170 2.170 RESID 36 (V): N 125.200 125.200 123.609 1.591 RESID 36 (V): C 175.800 175.800 174.874 0.926 RESID 36 (V): CA 58.940 58.940 62.278 -3.338 RESID 36 (V): CB 35.040 35.040 34.289 0.751 RESID 37 (G): N 116.100 116.100 110.973 5.127 RESID 37 (G): C 173.400 173.400 173.717 -0.317 RESID 37 (G): CA 47.750 47.750 45.726 2.024 RESID 38 (G): N 106.000 106.000 107.808 -1.808 RESID 38 (G): C 169.800 169.800 172.802 -3.002 RESID 38 (G): CA 44.870 44.870 45.178 -0.308 RESID 39 (V): N 117.900 117.900 117.933 -0.033 RESID 39 (V): C 172.700 172.700 175.840 -3.140 RESID 39 (V): CA 60.240 60.240 61.017 -0.777 RESID 39 (V): CB 36.090 36.090 32.936 3.154 N HA C CA CB H RESID 3 (E): -2.537 ----- -1.563 -1.792 2.584 ----- RESID 4 (F): 2.453 ----- -2.484 -1.319 0.740 ----- RESID 5 (R): 1.968 ----- -0.917 -1.055 -0.477 ----- RESID 6 (H): 4.085 ----- -2.612 -5.381 0.257 ----- RESID 7 (D): 5.116 ----- -2.662 -2.823 0.857 ----- RESID 8 (S): 0.385 ----- 1.956 -3.340 0.445 ----- RESID 9 (G): 0.930 ----- 0.086 2.275 ----- ----- RESID 10 (Y): -0.097 ----- -2.346 -0.829 2.205 ----- RESID 11 (E): 4.755 ----- -2.008 -1.832 1.576 ----- RESID 12 (V): 3.502 ----- 0.525 -1.892 1.075 ----- RESID 13 (H): -0.853 ----- -1.049 -4.806 -0.176 ----- RESID 15 (Q): 0.128 ----- -0.340 -0.164 0.319 ----- RESID 16 (K): -0.723 ----- -1.051 -2.086 2.631 ----- RESID 17 (L): 0.028 ----- -2.075 -0.303 0.453 ----- RESID 18 (V): 2.046 ----- -3.944 -0.562 -0.517 ----- RESID 19 (F): 3.767 ----- -1.252 -4.345 1.678 ----- RESID 20 (F): -2.076 ----- 2.213 -2.220 -5.471 ----- RESID 21 (A): -9.848 ----- -1.470 4.143 0.600 ----- RESID 22 (E): -8.753 ----- ----- -1.508 3.400 ----- RESID 23 (D): 9.420 ----- -1.084 -1.239 0.435 ----- RESID 24 (V): 0.948 ----- 0.783 -2.816 2.595 ----- RESID 25 (G): 0.236 ----- -1.108 2.070 ----- ----- RESID 26 (S): -4.631 ----- -1.295 -1.100 0.797 ----- RESID 27 (N): -9.409 ----- 0.873 -0.856 4.224 ----- RESID 28 (K): -2.454 ----- -2.239 -2.100 3.462 ----- RESID 29 (G): 2.421 ----- -2.017 3.854 ----- ----- RESID 30 (A): -1.802 ----- -1.443 -1.229 3.854 ----- RESID 31 (I): -5.666 ----- -2.962 -4.769 -0.587 ----- RESID 32 (I): 0.692 ----- 0.030 -2.747 2.670 ----- RESID 33 (G): -0.650 ----- -3.017 3.717 ----- ----- RESID 34 (L): -1.008 ----- -3.644 -1.037 2.651 ----- RESID 35 (M): 1.987 ----- -0.739 -1.401 2.170 ----- RESID 36 (V): 1.591 ----- 0.926 -3.338 0.751 ----- RESID 37 (G): 5.127 ----- -0.317 2.024 ----- ----- RESID 38 (G): -1.808 ----- -3.002 -0.308 ----- ----- RESID 39 (V): -0.033 ----- -3.140 -0.777 3.154 ----- DATA CS_STAT_INFO N RMS: 3.969 ppm Count: 37 Average Difference: 0.084 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.966 ppm Count: 36 Average Difference: 1.282 +/- 1.511 ppm DATA CS_STAT_INFO CA RMS: 2.568 ppm Count: 37 Average Difference: 1.201 +/- 2.302 ppm DATA CS_STAT_INFO CB RMS: 2.369 ppm Count: 31 Average Difference: -1.392 +/- 1.949 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 2 (A): N 120.400 120.400 124.207 -3.807 RESID 2 (A): C 175.200 175.200 176.772 -1.572 RESID 2 (A): CA 50.100 50.100 52.608 -2.508 RESID 2 (A): CB 24.140 24.140 20.124 4.016 RESID 3 (E): N 120.100 120.100 122.017 -1.917 RESID 3 (E): C 173.200 173.200 174.927 -1.727 RESID 3 (E): CA 54.420 54.420 56.480 -2.060 RESID 3 (E): CB 33.660 33.660 30.949 2.711 RESID 4 (F): N 125.600 125.600 123.083 2.517 RESID 4 (F): C 173.300 173.300 175.674 -2.374 RESID 4 (F): CA 56.590 56.590 57.559 -0.969 RESID 4 (F): CB 40.770 40.770 39.866 0.904 RESID 5 (R): N 124.600 124.600 120.111 4.489 RESID 5 (R): C 173.400 173.400 175.813 -2.413 RESID 5 (R): CA 54.190 54.190 56.214 -2.024 RESID 5 (R): CB 32.600 32.600 30.195 2.405 RESID 6 (H): N 124.700 124.700 122.466 2.234 RESID 6 (H): C 171.700 171.700 175.014 -3.314 RESID 6 (H): CA 50.570 50.570 55.301 -4.731 RESID 6 (H): CB 31.450 31.450 30.617 0.833 RESID 7 (D): N 129.400 129.400 124.493 4.907 RESID 7 (D): C 173.600 173.600 175.709 -2.109 RESID 7 (D): CA 51.940 51.940 54.956 -3.016 RESID 7 (D): CB 42.340 42.340 41.709 0.631 RESID 8 (S): N 115.700 115.700 115.213 0.487 RESID 8 (S): C 175.100 175.100 173.647 1.453 RESID 8 (S): CA 54.660 54.660 58.316 -3.656 RESID 8 (S): CB 65.820 65.820 65.011 0.809 RESID 9 (G): N 112.600 112.600 111.073 1.527 RESID 9 (G): C 173.000 173.000 172.972 0.028 RESID 9 (G): CA 47.100 47.100 44.806 2.293 RESID 10 (Y): N 120.400 120.400 120.860 -0.460 RESID 10 (Y): C 173.000 173.000 175.397 -2.397 RESID 10 (Y): CA 56.420 56.420 57.423 -1.004 RESID 10 (Y): CB 41.030 41.030 38.838 2.192 RESID 11 (E): N 129.200 129.200 124.497 4.703 RESID 11 (E): C 173.300 173.300 175.256 -1.956 RESID 11 (E): CA 53.920 53.920 55.774 -1.854 RESID 11 (E): CB 32.160 32.160 30.734 1.426 RESID 12 (V): N 125.300 125.300 121.367 3.933 RESID 12 (V): C 175.100 175.100 173.798 1.302 RESID 12 (V): CA 60.220 60.220 62.026 -1.806 RESID 12 (V): CB 34.080 34.080 33.519 0.561 RESID 13 (H): N 125.700 125.700 125.120 0.580 RESID 13 (H): C 172.700 172.700 174.275 -1.575 RESID 13 (H): CA 50.870 50.870 56.033 -5.163 RESID 13 (H): CB 31.560 31.560 31.296 0.264 RESID 15 (Q): N 123.200 123.200 123.221 -0.021 RESID 15 (Q): C 173.800 173.800 174.542 -0.742 RESID 15 (Q): CA 53.990 53.990 54.442 -0.452 RESID 15 (Q): CB 32.980 32.980 32.219 0.761 RESID 16 (K): N 120.200 120.200 120.694 -0.494 RESID 16 (K): C 173.500 173.500 174.464 -0.964 RESID 16 (K): CA 54.180 54.180 56.275 -2.095 RESID 16 (K): CB 35.960 35.960 33.309 2.651 RESID 17 (L): N 126.300 126.300 126.519 -0.219 RESID 17 (L): C 174.200 174.200 175.839 -1.639 RESID 17 (L): CA 53.640 53.640 53.771 -0.131 RESID 17 (L): CB 43.690 43.690 42.996 0.694 RESID 18 (V): N 123.100 123.100 121.063 2.037 RESID 18 (V): C 172.000 172.000 175.650 -3.650 RESID 18 (V): CA 61.240 61.240 61.721 -0.481 RESID 18 (V): CB 33.190 33.190 33.076 0.114 RESID 19 (F): N 128.200 128.200 124.515 3.685 RESID 19 (F): C 174.500 174.500 175.809 -1.309 RESID 19 (F): CA 54.550 54.550 58.972 -4.422 RESID 19 (F): CB 41.470 41.470 39.893 1.577 RESID 20 (F): N 119.000 119.000 120.956 -1.956 RESID 20 (F): C 176.800 176.800 174.689 2.111 RESID 20 (F): CA 57.010 57.010 59.218 -2.208 RESID 20 (F): CB 34.150 34.150 39.559 -5.409 RESID 21 (A): N 117.000 117.000 127.380 -10.380 RESID 21 (A): C 176.300 176.300 177.590 -1.290 RESID 21 (A): CA 56.990 56.990 52.891 4.099 RESID 21 (A): CB 18.500 18.500 18.073 0.427 RESID 22 (E): N 113.800 113.800 122.552 -8.752 RESID 22 (E): CA 54.980 54.980 56.346 -1.366 RESID 22 (E): CB 33.800 33.800 30.585 3.215 RESID 23 (D): N 130.900 130.900 123.328 7.572 RESID 23 (D): C 174.600 174.600 175.761 -1.161 RESID 23 (D): CA 52.280 52.280 53.482 -1.202 RESID 23 (D): CB 42.780 42.780 42.552 0.228 RESID 24 (V): N 122.800 122.800 121.537 1.263 RESID 24 (V): C 178.300 178.300 178.039 0.261 RESID 24 (V): CA 59.690 59.690 62.255 -2.565 RESID 24 (V): CB 34.590 34.590 32.362 2.228 RESID 25 (G): N 110.100 110.100 109.988 0.112 RESID 25 (G): C 172.600 172.600 173.995 -1.395 RESID 25 (G): CA 46.750 46.750 44.837 1.913 RESID 26 (S): N 111.200 111.200 115.662 -4.462 RESID 26 (S): C 173.500 173.500 174.835 -1.335 RESID 26 (S): CA 56.880 56.880 58.375 -1.495 RESID 26 (S): CB 64.760 64.760 64.307 0.453 RESID 27 (N): N 113.400 113.400 122.533 -9.133 RESID 27 (N): C 175.700 175.700 174.742 0.958 RESID 27 (N): CA 52.450 52.450 53.218 -0.768 RESID 27 (N): CB 42.880 42.880 38.613 4.267 RESID 28 (K): N 123.600 123.600 126.720 -3.120 RESID 28 (K): C 175.100 175.100 177.338 -2.238 RESID 28 (K): CA 53.800 53.800 55.793 -1.993 RESID 28 (K): CB 36.930 36.930 33.084 3.846 RESID 29 (G): N 113.800 113.800 112.091 1.709 RESID 29 (G): C 171.900 171.900 173.938 -2.038 RESID 29 (G): CA 48.570 48.570 44.770 3.800 RESID 30 (A): N 119.600 119.600 122.241 -2.641 RESID 30 (A): C 175.100 175.100 176.812 -1.712 RESID 30 (A): CA 50.270 50.270 51.459 -1.188 RESID 30 (A): CB 23.490 23.490 20.565 2.925 RESID 31 (I): N 117.100 117.100 122.381 -5.281 RESID 31 (I): C 172.800 172.800 175.686 -2.886 RESID 31 (I): CA 56.330 56.330 61.391 -5.061 RESID 31 (I): CB 38.430 38.430 38.619 -0.189 RESID 32 (I): N 124.700 124.700 124.996 -0.296 RESID 32 (I): C 175.900 175.900 176.181 -0.281 RESID 32 (I): CA 58.500 58.500 61.091 -2.591 RESID 32 (I): CB 41.080 41.080 39.566 1.514 RESID 33 (G): N 113.900 113.900 115.684 -1.784 RESID 33 (G): C 171.600 171.600 174.068 -2.468 RESID 33 (G): CA 48.550 48.550 44.974 3.576 RESID 34 (L): N 123.000 123.000 122.099 0.901 RESID 34 (L): C 173.800 173.800 175.997 -2.197 RESID 34 (L): CA 54.160 54.160 54.442 -0.282 RESID 34 (L): CB 45.200 45.200 42.492 2.708 RESID 35 (M): N 125.100 125.100 125.231 -0.131 RESID 35 (M): C 173.400 173.400 174.376 -0.976 RESID 35 (M): CA 53.470 53.470 54.734 -1.264 RESID 35 (M): CB 37.340 37.340 35.896 1.444 RESID 36 (V): N 125.200 125.200 120.039 5.161 RESID 36 (V): C 175.800 175.800 174.971 0.829 RESID 36 (V): CA 58.940 58.940 62.360 -3.420 RESID 36 (V): CB 35.040 35.040 34.220 0.820 RESID 37 (G): N 116.100 116.100 112.067 4.033 RESID 37 (G): C 173.400 173.400 173.619 -0.219 RESID 37 (G): CA 47.750 47.750 45.599 2.151 RESID 38 (G): N 106.000 106.000 109.594 -3.594 RESID 38 (G): C 169.800 169.800 172.770 -2.970 RESID 38 (G): CA 44.870 44.870 44.659 0.211 RESID 39 (V): N 117.900 117.900 117.840 0.060 RESID 39 (V): C 172.700 172.700 175.569 -2.869 RESID 39 (V): CA 60.240 60.240 61.487 -1.247 RESID 39 (V): CB 36.090 36.090 33.461 2.630 N HA C CA CB H RESID 3 (E): -1.917 ----- -1.727 -2.060 2.711 ----- RESID 4 (F): 2.517 ----- -2.374 -0.969 0.904 ----- RESID 5 (R): 4.489 ----- -2.413 -2.024 2.405 ----- RESID 6 (H): 2.234 ----- -3.314 -4.731 0.833 ----- RESID 7 (D): 4.907 ----- -2.109 -3.016 0.631 ----- RESID 8 (S): 0.487 ----- 1.453 -3.656 0.809 ----- RESID 9 (G): 1.527 ----- 0.028 2.293 ----- ----- RESID 10 (Y): -0.460 ----- -2.397 -1.004 2.192 ----- RESID 11 (E): 4.703 ----- -1.956 -1.854 1.426 ----- RESID 12 (V): 3.933 ----- 1.302 -1.806 0.561 ----- RESID 13 (H): 0.580 ----- -1.575 -5.163 0.264 ----- RESID 15 (Q): -0.021 ----- -0.742 -0.452 0.761 ----- RESID 16 (K): -0.494 ----- -0.964 -2.095 2.651 ----- RESID 17 (L): -0.219 ----- -1.639 -0.131 0.694 ----- RESID 18 (V): 2.037 ----- -3.650 -0.481 0.114 ----- RESID 19 (F): 3.685 ----- -1.309 -4.422 1.577 ----- RESID 20 (F): -1.956 ----- 2.111 -2.208 -5.409 ----- RESID 21 (A): -10.380 ----- -1.290 4.099 0.427 ----- RESID 22 (E): -8.752 ----- ----- -1.366 3.215 ----- RESID 23 (D): 7.572 ----- -1.161 -1.202 0.228 ----- RESID 24 (V): 1.263 ----- 0.261 -2.565 2.228 ----- RESID 25 (G): 0.112 ----- -1.395 1.913 ----- ----- RESID 26 (S): -4.462 ----- -1.335 -1.495 0.453 ----- RESID 27 (N): -9.133 ----- 0.958 -0.768 4.267 ----- RESID 28 (K): -3.120 ----- -2.238 -1.993 3.846 ----- RESID 29 (G): 1.709 ----- -2.038 3.800 ----- ----- RESID 30 (A): -2.641 ----- -1.712 -1.188 2.925 ----- RESID 31 (I): -5.281 ----- -2.886 -5.061 -0.189 ----- RESID 32 (I): -0.296 ----- -0.281 -2.591 1.514 ----- RESID 33 (G): -1.784 ----- -2.468 3.576 ----- ----- RESID 34 (L): 0.901 ----- -2.197 -0.282 2.708 ----- RESID 35 (M): -0.131 ----- -0.976 -1.264 1.444 ----- RESID 36 (V): 5.161 ----- 0.829 -3.420 0.820 ----- RESID 37 (G): 4.033 ----- -0.219 2.151 ----- ----- RESID 38 (G): -3.594 ----- -2.970 0.211 ----- ----- RESID 39 (V): 0.060 ----- -2.869 -1.247 2.630 ----- DATA CS_STAT_INFO N RMS: 3.994 ppm Count: 37 Average Difference: 0.177 +/- 4.045 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.898 ppm Count: 36 Average Difference: 1.301 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 2.584 ppm Count: 37 Average Difference: 1.216 +/- 2.312 ppm DATA CS_STAT_INFO CB RMS: 2.240 ppm Count: 31 Average Difference: -1.408 +/- 1.771 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 2 (A): N 120.400 120.400 124.133 -3.733 RESID 2 (A): C 175.200 175.200 176.823 -1.623 RESID 2 (A): CA 50.100 50.100 52.098 -1.998 RESID 2 (A): CB 24.140 24.140 20.014 4.126 RESID 3 (E): N 120.100 120.100 117.724 2.376 RESID 3 (E): C 173.200 173.200 174.763 -1.563 RESID 3 (E): CA 54.420 54.420 55.623 -1.203 RESID 3 (E): CB 33.660 33.660 31.704 1.956 RESID 4 (F): N 125.600 125.600 119.826 5.774 RESID 4 (F): C 173.300 173.300 175.100 -1.800 RESID 4 (F): CA 56.590 56.590 58.158 -1.568 RESID 4 (F): CB 40.770 40.770 39.531 1.239 RESID 5 (R): N 124.600 124.600 123.847 0.753 RESID 5 (R): C 173.400 173.400 174.855 -1.455 RESID 5 (R): CA 54.190 54.190 55.067 -0.877 RESID 5 (R): CB 32.600 32.600 33.204 -0.604 RESID 6 (H): N 124.700 124.700 122.564 2.136 RESID 6 (H): C 171.700 171.700 174.417 -2.717 RESID 6 (H): CA 50.570 50.570 55.745 -5.175 RESID 6 (H): CB 31.450 31.450 30.277 1.173 RESID 7 (D): N 129.400 129.400 126.589 2.811 RESID 7 (D): C 173.600 173.600 175.120 -1.520 RESID 7 (D): CA 51.940 51.940 54.362 -2.422 RESID 7 (D): CB 42.340 42.340 41.475 0.865 RESID 8 (S): N 115.700 115.700 114.896 0.804 RESID 8 (S): C 175.100 175.100 173.514 1.586 RESID 8 (S): CA 54.660 54.660 57.689 -3.029 RESID 8 (S): CB 65.820 65.820 65.436 0.384 RESID 9 (G): N 112.600 112.600 108.241 4.359 RESID 9 (G): C 173.000 173.000 172.838 0.162 RESID 9 (G): CA 47.100 47.100 44.694 2.406 RESID 10 (Y): N 120.400 120.400 118.975 1.425 RESID 10 (Y): C 173.000 173.000 175.138 -2.138 RESID 10 (Y): CA 56.420 56.420 57.230 -0.810 RESID 10 (Y): CB 41.030 41.030 38.945 2.085 RESID 11 (E): N 129.200 129.200 123.238 5.962 RESID 11 (E): C 173.300 173.300 175.123 -1.823 RESID 11 (E): CA 53.920 53.920 55.733 -1.813 RESID 11 (E): CB 32.160 32.160 31.146 1.014 RESID 12 (V): N 125.300 125.300 120.949 4.351 RESID 12 (V): C 175.100 175.100 174.123 0.977 RESID 12 (V): CA 60.220 60.220 61.344 -1.124 RESID 12 (V): CB 34.080 34.080 33.211 0.869 RESID 13 (H): N 125.700 125.700 125.649 0.051 RESID 13 (H): C 172.700 172.700 174.097 -1.397 RESID 13 (H): CA 50.870 50.870 55.901 -5.030 RESID 13 (H): CB 31.560 31.560 31.547 0.013 RESID 15 (Q): N 123.200 123.200 124.526 -1.326 RESID 15 (Q): C 173.800 173.800 174.415 -0.615 RESID 15 (Q): CA 53.990 53.990 54.613 -0.623 RESID 15 (Q): CB 32.980 32.980 32.047 0.933 RESID 16 (K): N 120.200 120.200 123.079 -2.879 RESID 16 (K): C 173.500 173.500 175.106 -1.606 RESID 16 (K): CA 54.180 54.180 56.274 -2.094 RESID 16 (K): CB 35.960 35.960 32.968 2.991 RESID 17 (L): N 126.300 126.300 124.998 1.302 RESID 17 (L): C 174.200 174.200 176.403 -2.203 RESID 17 (L): CA 53.640 53.640 54.200 -0.561 RESID 17 (L): CB 43.690 43.690 44.434 -0.744 RESID 18 (V): N 123.100 123.100 121.756 1.344 RESID 18 (V): C 172.000 172.000 175.362 -3.362 RESID 18 (V): CA 61.240 61.240 62.582 -1.342 RESID 18 (V): CB 33.190 33.190 32.226 0.964 RESID 19 (F): N 128.200 128.200 125.261 2.939 RESID 19 (F): C 174.500 174.500 175.785 -1.285 RESID 19 (F): CA 54.550 54.550 56.590 -2.041 RESID 19 (F): CB 41.470 41.470 40.659 0.811 RESID 20 (F): N 119.000 119.000 120.426 -1.426 RESID 20 (F): C 176.800 176.800 175.253 1.547 RESID 20 (F): CA 57.010 57.010 58.767 -1.757 RESID 20 (F): CB 34.150 34.150 36.836 -2.686 RESID 21 (A): N 117.000 117.000 126.209 -9.209 RESID 21 (A): C 176.300 176.300 177.292 -0.992 RESID 21 (A): CA 56.990 56.990 52.663 4.327 RESID 21 (A): CB 18.500 18.500 19.808 -1.308 RESID 22 (E): N 113.800 113.800 121.233 -7.433 RESID 22 (E): CA 54.980 54.980 56.015 -1.035 RESID 22 (E): CB 33.800 33.800 29.295 4.505 RESID 23 (D): N 130.900 130.900 123.123 7.777 RESID 23 (D): C 174.600 174.600 176.142 -1.542 RESID 23 (D): CA 52.280 52.280 53.376 -1.095 RESID 23 (D): CB 42.780 42.780 41.723 1.057 RESID 24 (V): N 122.800 122.800 120.652 2.148 RESID 24 (V): C 178.300 178.300 176.489 1.811 RESID 24 (V): CA 59.690 59.690 62.554 -2.864 RESID 24 (V): CB 34.590 34.590 32.610 1.980 RESID 25 (G): N 110.100 110.100 108.666 1.434 RESID 25 (G): C 172.600 172.600 174.559 -1.959 RESID 25 (G): CA 46.750 46.750 44.653 2.097 RESID 26 (S): N 111.200 111.200 114.681 -3.481 RESID 26 (S): C 173.500 173.500 175.076 -1.576 RESID 26 (S): CA 56.880 56.880 57.715 -0.835 RESID 26 (S): CB 64.760 64.760 64.243 0.517 RESID 27 (N): N 113.400 113.400 119.322 -5.922 RESID 27 (N): C 175.700 175.700 174.577 1.123 RESID 27 (N): CA 52.450 52.450 53.655 -1.205 RESID 27 (N): CB 42.880 42.880 37.292 5.588 RESID 28 (K): N 123.600 123.600 124.240 -0.640 RESID 28 (K): C 175.100 175.100 177.296 -2.196 RESID 28 (K): CA 53.800 53.800 56.143 -2.343 RESID 28 (K): CB 36.930 36.930 33.117 3.813 RESID 29 (G): N 113.800 113.800 110.027 3.773 RESID 29 (G): C 171.900 171.900 173.809 -1.909 RESID 29 (G): CA 48.570 48.570 44.463 4.107 RESID 30 (A): N 119.600 119.600 122.436 -2.836 RESID 30 (A): C 175.100 175.100 176.962 -1.862 RESID 30 (A): CA 50.270 50.270 51.597 -1.327 RESID 30 (A): CB 23.490 23.490 19.164 4.326 RESID 31 (I): N 117.100 117.100 122.839 -5.739 RESID 31 (I): C 172.800 172.800 175.574 -2.774 RESID 31 (I): CA 56.330 56.330 61.398 -5.068 RESID 31 (I): CB 38.430 38.430 38.666 -0.235 RESID 32 (I): N 124.700 124.700 124.240 0.460 RESID 32 (I): C 175.900 175.900 175.713 0.187 RESID 32 (I): CA 58.500 58.500 60.300 -1.800 RESID 32 (I): CB 41.080 41.080 39.753 1.327 RESID 33 (G): N 113.900 113.900 107.321 6.579 RESID 33 (G): C 171.600 171.600 174.037 -2.437 RESID 33 (G): CA 48.550 48.550 45.596 2.954 RESID 34 (L): N 123.000 123.000 120.967 2.033 RESID 34 (L): C 173.800 173.800 176.245 -2.445 RESID 34 (L): CA 54.160 54.160 55.215 -1.054 RESID 34 (L): CB 45.200 45.200 42.365 2.835 RESID 35 (M): N 125.100 125.100 123.936 1.164 RESID 35 (M): C 173.400 173.400 174.461 -1.061 RESID 35 (M): CA 53.470 53.470 54.844 -1.374 RESID 35 (M): CB 37.340 37.340 35.008 2.332 RESID 36 (V): N 125.200 125.200 122.064 3.136 RESID 36 (V): C 175.800 175.800 175.042 0.758 RESID 36 (V): CA 58.940 58.940 61.787 -2.847 RESID 36 (V): CB 35.040 35.040 34.316 0.725 RESID 37 (G): N 116.100 116.100 110.242 5.858 RESID 37 (G): C 173.400 173.400 174.271 -0.871 RESID 37 (G): CA 47.750 47.750 45.694 2.056 RESID 38 (G): N 106.000 106.000 107.627 -1.627 RESID 38 (G): C 169.800 169.800 172.783 -2.983 RESID 38 (G): CA 44.870 44.870 44.308 0.562 RESID 39 (V): N 117.900 117.900 117.686 0.214 RESID 39 (V): C 172.700 172.700 175.740 -3.040 RESID 39 (V): CA 60.240 60.240 61.538 -1.298 RESID 39 (V): CB 36.090 36.090 32.875 3.215 N HA C CA CB H RESID 3 (E): 2.376 ----- -1.563 -1.203 1.956 ----- RESID 4 (F): 5.774 ----- -1.800 -1.568 1.239 ----- RESID 5 (R): 0.753 ----- -1.455 -0.877 -0.604 ----- RESID 6 (H): 2.136 ----- -2.717 -5.175 1.173 ----- RESID 7 (D): 2.811 ----- -1.520 -2.422 0.865 ----- RESID 8 (S): 0.804 ----- 1.586 -3.029 0.384 ----- RESID 9 (G): 4.359 ----- 0.162 2.406 ----- ----- RESID 10 (Y): 1.425 ----- -2.138 -0.810 2.085 ----- RESID 11 (E): 5.962 ----- -1.823 -1.813 1.014 ----- RESID 12 (V): 4.351 ----- 0.977 -1.124 0.869 ----- RESID 13 (H): 0.051 ----- -1.397 -5.030 0.013 ----- RESID 15 (Q): -1.326 ----- -0.615 -0.623 0.933 ----- RESID 16 (K): -2.879 ----- -1.606 -2.094 2.991 ----- RESID 17 (L): 1.302 ----- -2.203 -0.561 -0.744 ----- RESID 18 (V): 1.344 ----- -3.362 -1.342 0.964 ----- RESID 19 (F): 2.939 ----- -1.285 -2.041 0.811 ----- RESID 20 (F): -1.426 ----- 1.547 -1.757 -2.686 ----- RESID 21 (A): -9.209 ----- -0.992 4.327 -1.308 ----- RESID 22 (E): -7.433 ----- ----- -1.035 4.505 ----- RESID 23 (D): 7.777 ----- -1.542 -1.095 1.057 ----- RESID 24 (V): 2.148 ----- 1.811 -2.864 1.980 ----- RESID 25 (G): 1.434 ----- -1.959 2.097 ----- ----- RESID 26 (S): -3.481 ----- -1.576 -0.835 0.517 ----- RESID 27 (N): -5.922 ----- 1.123 -1.205 5.588 ----- RESID 28 (K): -0.640 ----- -2.196 -2.343 3.813 ----- RESID 29 (G): 3.773 ----- -1.909 4.107 ----- ----- RESID 30 (A): -2.836 ----- -1.862 -1.327 4.326 ----- RESID 31 (I): -5.739 ----- -2.774 -5.068 -0.235 ----- RESID 32 (I): 0.460 ----- 0.187 -1.800 1.327 ----- RESID 33 (G): 6.579 ----- -2.437 2.954 ----- ----- RESID 34 (L): 2.033 ----- -2.445 -1.054 2.835 ----- RESID 35 (M): 1.164 ----- -1.061 -1.374 2.332 ----- RESID 36 (V): 3.136 ----- 0.758 -2.847 0.725 ----- RESID 37 (G): 5.858 ----- -0.871 2.056 ----- ----- RESID 38 (G): -1.627 ----- -2.983 0.562 ----- ----- RESID 39 (V): 0.214 ----- -3.040 -1.298 3.215 ----- DATA CS_STAT_INFO N RMS: 3.932 ppm Count: 37 Average Difference: -0.668 +/- 3.929 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.849 ppm Count: 36 Average Difference: 1.239 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 2.415 ppm Count: 37 Average Difference: 1.057 +/- 2.201 ppm DATA CS_STAT_INFO CB RMS: 2.330 ppm Count: 31 Average Difference: -1.486 +/- 1.824 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 2 (A): N 120.400 120.400 122.708 -2.308 RESID 2 (A): C 175.200 175.200 176.958 -1.758 RESID 2 (A): CA 50.100 50.100 52.665 -2.565 RESID 2 (A): CB 24.140 24.140 19.343 4.797 RESID 3 (E): N 120.100 120.100 122.645 -2.545 RESID 3 (E): C 173.200 173.200 174.751 -1.551 RESID 3 (E): CA 54.420 54.420 56.201 -1.781 RESID 3 (E): CB 33.660 33.660 31.091 2.568 RESID 4 (F): N 125.600 125.600 123.125 2.475 RESID 4 (F): C 173.300 173.300 175.799 -2.499 RESID 4 (F): CA 56.590 56.590 57.899 -1.309 RESID 4 (F): CB 40.770 40.770 40.028 0.742 RESID 5 (R): N 124.600 124.600 122.467 2.133 RESID 5 (R): C 173.400 173.400 174.296 -0.896 RESID 5 (R): CA 54.190 54.190 55.248 -1.058 RESID 5 (R): CB 32.600 32.600 33.085 -0.485 RESID 6 (H): N 124.700 124.700 120.150 4.550 RESID 6 (H): C 171.700 171.700 174.321 -2.621 RESID 6 (H): CA 50.570 50.570 55.828 -5.258 RESID 6 (H): CB 31.450 31.450 30.841 0.609 RESID 7 (D): N 129.400 129.400 124.214 5.186 RESID 7 (D): C 173.600 173.600 176.118 -2.518 RESID 7 (D): CA 51.940 51.940 55.022 -3.082 RESID 7 (D): CB 42.340 42.340 41.933 0.407 RESID 8 (S): N 115.700 115.700 114.004 1.696 RESID 8 (S): C 175.100 175.100 172.851 2.249 RESID 8 (S): CA 54.660 54.660 58.016 -3.356 RESID 8 (S): CB 65.820 65.820 65.214 0.606 RESID 9 (G): N 112.600 112.600 111.111 1.489 RESID 9 (G): C 173.000 173.000 173.094 -0.094 RESID 9 (G): CA 47.100 47.100 44.932 2.168 RESID 10 (Y): N 120.400 120.400 118.191 2.209 RESID 10 (Y): C 173.000 173.000 175.607 -2.607 RESID 10 (Y): CA 56.420 56.420 57.111 -0.692 RESID 10 (Y): CB 41.030 41.030 38.781 2.249 RESID 11 (E): N 129.200 129.200 123.609 5.591 RESID 11 (E): C 173.300 173.300 175.249 -1.949 RESID 11 (E): CA 53.920 53.920 56.117 -2.197 RESID 11 (E): CB 32.160 32.160 30.793 1.367 RESID 12 (V): N 125.300 125.300 122.242 3.058 RESID 12 (V): C 175.100 175.100 174.087 1.013 RESID 12 (V): CA 60.220 60.220 61.594 -1.374 RESID 12 (V): CB 34.080 34.080 33.436 0.644 RESID 13 (H): N 125.700 125.700 125.403 0.297 RESID 13 (H): C 172.700 172.700 174.232 -1.532 RESID 13 (H): CA 50.870 50.870 56.016 -5.146 RESID 13 (H): CB 31.560 31.560 31.521 0.039 RESID 15 (Q): N 123.200 123.200 123.341 -0.141 RESID 15 (Q): C 173.800 173.800 174.433 -0.633 RESID 15 (Q): CA 53.990 53.990 54.382 -0.392 RESID 15 (Q): CB 32.980 32.980 32.005 0.975 RESID 16 (K): N 120.200 120.200 120.775 -0.575 RESID 16 (K): C 173.500 173.500 174.442 -0.942 RESID 16 (K): CA 54.180 54.180 56.256 -2.076 RESID 16 (K): CB 35.960 35.960 33.317 2.643 RESID 17 (L): N 126.300 126.300 126.433 -0.133 RESID 17 (L): C 174.200 174.200 175.765 -1.565 RESID 17 (L): CA 53.640 53.640 53.772 -0.132 RESID 17 (L): CB 43.690 43.690 43.063 0.627 RESID 18 (V): N 123.100 123.100 121.012 2.088 RESID 18 (V): C 172.000 172.000 175.590 -3.590 RESID 18 (V): CA 61.240 61.240 61.723 -0.483 RESID 18 (V): CB 33.190 33.190 33.092 0.098 RESID 19 (F): N 128.200 128.200 124.408 3.792 RESID 19 (F): C 174.500 174.500 176.228 -1.728 RESID 19 (F): CA 54.550 54.550 59.483 -4.934 RESID 19 (F): CB 41.470 41.470 39.895 1.575 RESID 20 (F): N 119.000 119.000 119.582 -0.582 RESID 20 (F): C 176.800 176.800 174.546 2.254 RESID 20 (F): CA 57.010 57.010 58.676 -1.666 RESID 20 (F): CB 34.150 34.150 39.570 -5.420 RESID 21 (A): N 117.000 117.000 125.589 -8.589 RESID 21 (A): C 176.300 176.300 177.848 -1.548 RESID 21 (A): CA 56.990 56.990 53.139 3.851 RESID 21 (A): CB 18.500 18.500 17.988 0.512 RESID 22 (E): N 113.800 113.800 124.258 -10.458 RESID 22 (E): CA 54.980 54.980 56.273 -1.293 RESID 22 (E): CB 33.800 33.800 30.446 3.354 RESID 23 (D): N 130.900 130.900 124.842 6.058 RESID 23 (D): C 174.600 174.600 175.173 -0.573 RESID 23 (D): CA 52.280 52.280 54.298 -2.018 RESID 23 (D): CB 42.780 42.780 41.706 1.074 RESID 24 (V): N 122.800 122.800 120.081 2.719 RESID 24 (V): C 178.300 178.300 176.156 2.144 RESID 24 (V): CA 59.690 59.690 63.070 -3.380 RESID 24 (V): CB 34.590 34.590 32.836 1.754 RESID 25 (G): N 110.100 110.100 111.454 -1.354 RESID 25 (G): C 172.600 172.600 176.146 -3.546 RESID 25 (G): CA 46.750 46.750 45.847 0.903 RESID 26 (S): N 111.200 111.200 120.995 -9.795 RESID 26 (S): C 173.500 173.500 175.020 -1.520 RESID 26 (S): CA 56.880 56.880 60.470 -3.590 RESID 26 (S): CB 64.760 64.760 63.159 1.601 RESID 27 (N): N 113.400 113.400 122.692 -9.292 RESID 27 (N): C 175.700 175.700 174.990 0.710 RESID 27 (N): CA 52.450 52.450 53.775 -1.325 RESID 27 (N): CB 42.880 42.880 38.613 4.267 RESID 28 (K): N 123.600 123.600 125.236 -1.636 RESID 28 (K): C 175.100 175.100 176.714 -1.614 RESID 28 (K): CA 53.800 53.800 55.495 -1.694 RESID 28 (K): CB 36.930 36.930 33.620 3.310 RESID 29 (G): N 113.800 113.800 108.122 5.678 RESID 29 (G): C 171.900 171.900 173.681 -1.781 RESID 29 (G): CA 48.570 48.570 44.730 3.840 RESID 30 (A): N 119.600 119.600 122.315 -2.715 RESID 30 (A): C 175.100 175.100 176.656 -1.556 RESID 30 (A): CA 50.270 50.270 51.626 -1.356 RESID 30 (A): CB 23.490 23.490 19.911 3.579 RESID 31 (I): N 117.100 117.100 122.730 -5.630 RESID 31 (I): C 172.800 172.800 175.449 -2.649 RESID 31 (I): CA 56.330 56.330 61.132 -4.802 RESID 31 (I): CB 38.430 38.430 39.027 -0.597 RESID 32 (I): N 124.700 124.700 123.836 0.864 RESID 32 (I): C 175.900 175.900 176.001 -0.101 RESID 32 (I): CA 58.500 58.500 61.435 -2.935 RESID 32 (I): CB 41.080 41.080 39.888 1.192 RESID 33 (G): N 113.900 113.900 114.039 -0.139 RESID 33 (G): C 171.600 171.600 174.233 -2.633 RESID 33 (G): CA 48.550 48.550 44.869 3.681 RESID 34 (L): N 123.000 123.000 123.577 -0.577 RESID 34 (L): C 173.800 173.800 175.727 -1.927 RESID 34 (L): CA 54.160 54.160 54.662 -0.502 RESID 34 (L): CB 45.200 45.200 42.470 2.730 RESID 35 (M): N 125.100 125.100 125.743 -0.643 RESID 35 (M): C 173.400 173.400 174.264 -0.864 RESID 35 (M): CA 53.470 53.470 55.023 -1.553 RESID 35 (M): CB 37.340 37.340 34.630 2.710 RESID 36 (V): N 125.200 125.200 121.014 4.186 RESID 36 (V): C 175.800 175.800 174.878 0.922 RESID 36 (V): CA 58.940 58.940 62.318 -3.378 RESID 36 (V): CB 35.040 35.040 34.349 0.691 RESID 37 (G): N 116.100 116.100 110.868 5.232 RESID 37 (G): C 173.400 173.400 174.020 -0.620 RESID 37 (G): CA 47.750 47.750 45.409 2.341 RESID 38 (G): N 106.000 106.000 109.550 -3.550 RESID 38 (G): C 169.800 169.800 172.638 -2.838 RESID 38 (G): CA 44.870 44.870 45.276 -0.407 RESID 39 (V): N 117.900 117.900 118.235 -0.335 RESID 39 (V): C 172.700 172.700 175.615 -2.915 RESID 39 (V): CA 60.240 60.240 61.348 -1.108 RESID 39 (V): CB 36.090 36.090 33.425 2.665 N HA C CA CB H RESID 3 (E): -2.545 ----- -1.551 -1.781 2.568 ----- RESID 4 (F): 2.475 ----- -2.499 -1.309 0.742 ----- RESID 5 (R): 2.133 ----- -0.896 -1.058 -0.485 ----- RESID 6 (H): 4.550 ----- -2.621 -5.258 0.609 ----- RESID 7 (D): 5.186 ----- -2.518 -3.082 0.407 ----- RESID 8 (S): 1.696 ----- 2.249 -3.356 0.606 ----- RESID 9 (G): 1.489 ----- -0.094 2.168 ----- ----- RESID 10 (Y): 2.209 ----- -2.607 -0.692 2.249 ----- RESID 11 (E): 5.591 ----- -1.949 -2.197 1.367 ----- RESID 12 (V): 3.058 ----- 1.013 -1.374 0.644 ----- RESID 13 (H): 0.297 ----- -1.532 -5.146 0.039 ----- RESID 15 (Q): -0.141 ----- -0.633 -0.392 0.975 ----- RESID 16 (K): -0.575 ----- -0.942 -2.076 2.643 ----- RESID 17 (L): -0.133 ----- -1.565 -0.132 0.627 ----- RESID 18 (V): 2.088 ----- -3.590 -0.483 0.098 ----- RESID 19 (F): 3.792 ----- -1.728 -4.934 1.575 ----- RESID 20 (F): -0.582 ----- 2.254 -1.666 -5.420 ----- RESID 21 (A): -8.589 ----- -1.548 3.851 0.512 ----- RESID 22 (E): -10.458 ----- ----- -1.293 3.354 ----- RESID 23 (D): 6.058 ----- -0.573 -2.018 1.074 ----- RESID 24 (V): 2.719 ----- 2.144 -3.380 1.754 ----- RESID 25 (G): -1.354 ----- -3.546 0.903 ----- ----- RESID 26 (S): -9.795 ----- -1.520 -3.590 1.601 ----- RESID 27 (N): -9.292 ----- 0.710 -1.325 4.267 ----- RESID 28 (K): -1.636 ----- -1.614 -1.694 3.310 ----- RESID 29 (G): 5.678 ----- -1.781 3.840 ----- ----- RESID 30 (A): -2.715 ----- -1.556 -1.356 3.579 ----- RESID 31 (I): -5.630 ----- -2.649 -4.802 -0.597 ----- RESID 32 (I): 0.864 ----- -0.101 -2.935 1.192 ----- RESID 33 (G): -0.139 ----- -2.633 3.681 ----- ----- RESID 34 (L): -0.577 ----- -1.927 -0.502 2.730 ----- RESID 35 (M): -0.643 ----- -0.864 -1.553 2.710 ----- RESID 36 (V): 4.186 ----- 0.922 -3.378 0.691 ----- RESID 37 (G): 5.232 ----- -0.620 2.341 ----- ----- RESID 38 (G): -3.550 ----- -2.838 -0.407 ----- ----- RESID 39 (V): -0.335 ----- -2.915 -1.108 2.665 ----- DATA CS_STAT_INFO N RMS: 4.302 ppm Count: 37 Average Difference: 0.046 +/- 4.361 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.948 ppm Count: 36 Average Difference: 1.219 +/- 1.541 ppm DATA CS_STAT_INFO CA RMS: 2.673 ppm Count: 37 Average Difference: 1.353 +/- 2.337 ppm DATA CS_STAT_INFO CB RMS: 2.295 ppm Count: 31 Average Difference: -1.383 +/- 1.861 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 2 (A): N 120.400 120.400 122.878 -2.478 RESID 2 (A): C 175.200 175.200 176.960 -1.760 RESID 2 (A): CA 50.100 50.100 52.768 -2.668 RESID 2 (A): CB 24.140 24.140 19.532 4.608 RESID 3 (E): N 120.100 120.100 122.516 -2.416 RESID 3 (E): C 173.200 173.200 174.697 -1.497 RESID 3 (E): CA 54.420 54.420 56.311 -1.891 RESID 3 (E): CB 33.660 33.660 31.568 2.092 RESID 4 (F): N 125.600 125.600 123.830 1.770 RESID 4 (F): C 173.300 173.300 175.212 -1.912 RESID 4 (F): CA 56.590 56.590 57.489 -0.899 RESID 4 (F): CB 40.770 40.770 40.166 0.604 RESID 5 (R): N 124.600 124.600 124.771 -0.171 RESID 5 (R): C 173.400 173.400 174.401 -1.001 RESID 5 (R): CA 54.190 54.190 55.302 -1.112 RESID 5 (R): CB 32.600 32.600 32.164 0.436 RESID 6 (H): N 124.700 124.700 118.495 6.205 RESID 6 (H): C 171.700 171.700 174.181 -2.481 RESID 6 (H): CA 50.570 50.570 55.920 -5.350 RESID 6 (H): CB 31.450 31.450 30.191 1.259 RESID 7 (D): N 129.400 129.400 123.676 5.724 RESID 7 (D): C 173.600 173.600 175.905 -2.305 RESID 7 (D): CA 51.940 51.940 54.268 -2.328 RESID 7 (D): CB 42.340 42.340 41.552 0.788 RESID 8 (S): N 115.700 115.700 115.273 0.427 RESID 8 (S): C 175.100 175.100 173.573 1.527 RESID 8 (S): CA 54.660 54.660 57.516 -2.856 RESID 8 (S): CB 65.820 65.820 65.355 0.465 RESID 9 (G): N 112.600 112.600 109.541 3.059 RESID 9 (G): C 173.000 173.000 173.711 -0.711 RESID 9 (G): CA 47.100 47.100 44.180 2.920 RESID 10 (Y): N 120.400 120.400 120.165 0.235 RESID 10 (Y): C 173.000 173.000 175.075 -2.075 RESID 10 (Y): CA 56.420 56.420 57.493 -1.073 RESID 10 (Y): CB 41.030 41.030 39.178 1.852 RESID 11 (E): N 129.200 129.200 121.911 7.289 RESID 11 (E): C 173.300 173.300 175.195 -1.895 RESID 11 (E): CA 53.920 53.920 55.661 -1.742 RESID 11 (E): CB 32.160 32.160 31.571 0.589 RESID 12 (V): N 125.300 125.300 122.578 2.722 RESID 12 (V): C 175.100 175.100 175.359 -0.259 RESID 12 (V): CA 60.220 60.220 61.928 -1.708 RESID 12 (V): CB 34.080 34.080 32.998 1.081 RESID 13 (H): N 125.700 125.700 124.221 1.479 RESID 13 (H): C 172.700 172.700 174.333 -1.633 RESID 13 (H): CA 50.870 50.870 55.860 -4.990 RESID 13 (H): CB 31.560 31.560 31.852 -0.292 RESID 15 (Q): N 123.200 123.200 125.137 -1.937 RESID 15 (Q): C 173.800 173.800 175.347 -1.547 RESID 15 (Q): CA 53.990 53.990 55.080 -1.090 RESID 15 (Q): CB 32.980 32.980 30.115 2.865 RESID 16 (K): N 120.200 120.200 126.473 -6.273 RESID 16 (K): C 173.500 173.500 175.361 -1.861 RESID 16 (K): CA 54.180 54.180 56.292 -2.112 RESID 16 (K): CB 35.960 35.960 32.566 3.394 RESID 17 (L): N 126.300 126.300 127.071 -0.771 RESID 17 (L): C 174.200 174.200 175.864 -1.664 RESID 17 (L): CA 53.640 53.640 54.006 -0.366 RESID 17 (L): CB 43.690 43.690 43.764 -0.074 RESID 18 (V): N 123.100 123.100 120.617 2.483 RESID 18 (V): C 172.000 172.000 175.122 -3.122 RESID 18 (V): CA 61.240 61.240 62.068 -0.828 RESID 18 (V): CB 33.190 33.190 33.035 0.155 RESID 19 (F): N 128.200 128.200 124.464 3.736 RESID 19 (F): C 174.500 174.500 174.903 -0.403 RESID 19 (F): CA 54.550 54.550 57.710 -3.160 RESID 19 (F): CB 41.470 41.470 40.443 1.027 RESID 20 (F): N 119.000 119.000 120.289 -1.289 RESID 20 (F): C 176.800 176.800 174.171 2.629 RESID 20 (F): CA 57.010 57.010 59.217 -2.207 RESID 20 (F): CB 34.150 34.150 39.883 -5.733 RESID 21 (A): N 117.000 117.000 125.553 -8.553 RESID 21 (A): C 176.300 176.300 177.962 -1.662 RESID 21 (A): CA 56.990 56.990 51.759 5.231 RESID 21 (A): CB 18.500 18.500 18.426 0.074 RESID 22 (E): N 113.800 113.800 122.706 -8.906 RESID 22 (E): CA 54.980 54.980 55.530 -0.550 RESID 22 (E): CB 33.800 33.800 30.327 3.473 RESID 23 (D): N 130.900 130.900 120.282 10.618 RESID 23 (D): C 174.600 174.600 175.410 -0.810 RESID 23 (D): CA 52.280 52.280 54.567 -2.287 RESID 23 (D): CB 42.780 42.780 41.437 1.343 RESID 24 (V): N 122.800 122.800 121.015 1.785 RESID 24 (V): C 178.300 178.300 174.991 3.309 RESID 24 (V): CA 59.690 59.690 62.228 -2.538 RESID 24 (V): CB 34.590 34.590 33.191 1.399 RESID 25 (G): N 110.100 110.100 112.767 -2.667 RESID 25 (G): C 172.600 172.600 174.061 -1.461 RESID 25 (G): CA 46.750 46.750 44.708 2.042 RESID 26 (S): N 111.200 111.200 115.180 -3.980 RESID 26 (S): C 173.500 173.500 174.251 -0.751 RESID 26 (S): CA 56.880 56.880 59.379 -2.499 RESID 26 (S): CB 64.760 64.760 62.928 1.832 RESID 27 (N): N 113.400 113.400 122.858 -9.458 RESID 27 (N): C 175.700 175.700 174.667 1.033 RESID 27 (N): CA 52.450 52.450 53.222 -0.772 RESID 27 (N): CB 42.880 42.880 38.281 4.599 RESID 28 (K): N 123.600 123.600 123.771 -0.171 RESID 28 (K): C 175.100 175.100 177.485 -2.385 RESID 28 (K): CA 53.800 53.800 56.412 -2.612 RESID 28 (K): CB 36.930 36.930 33.046 3.884 RESID 29 (G): N 113.800 113.800 110.097 3.703 RESID 29 (G): C 171.900 171.900 173.761 -1.861 RESID 29 (G): CA 48.570 48.570 44.579 3.991 RESID 30 (A): N 119.600 119.600 121.587 -1.987 RESID 30 (A): C 175.100 175.100 176.426 -1.326 RESID 30 (A): CA 50.270 50.270 52.101 -1.831 RESID 30 (A): CB 23.490 23.490 18.734 4.756 RESID 31 (I): N 117.100 117.100 122.044 -4.944 RESID 31 (I): C 172.800 172.800 174.096 -1.296 RESID 31 (I): CA 56.330 56.330 60.530 -4.200 RESID 31 (I): CB 38.430 38.430 39.582 -1.152 RESID 32 (I): N 124.700 124.700 122.304 2.396 RESID 32 (I): C 175.900 175.900 175.820 0.080 RESID 32 (I): CA 58.500 58.500 60.627 -2.127 RESID 32 (I): CB 41.080 41.080 40.021 1.059 RESID 33 (G): N 113.900 113.900 111.825 2.075 RESID 33 (G): C 171.600 171.600 174.552 -2.952 RESID 33 (G): CA 48.550 48.550 44.596 3.954 RESID 34 (L): N 123.000 123.000 120.301 2.699 RESID 34 (L): C 173.800 173.800 176.466 -2.666 RESID 34 (L): CA 54.160 54.160 55.653 -1.493 RESID 34 (L): CB 45.200 45.200 42.489 2.712 RESID 35 (M): N 125.100 125.100 121.347 3.753 RESID 35 (M): C 173.400 173.400 174.132 -0.732 RESID 35 (M): CA 53.470 53.470 54.590 -1.120 RESID 35 (M): CB 37.340 37.340 35.268 2.072 RESID 36 (V): N 125.200 125.200 122.403 2.797 RESID 36 (V): C 175.800 175.800 174.998 0.802 RESID 36 (V): CA 58.940 58.940 62.184 -3.244 RESID 36 (V): CB 35.040 35.040 34.126 0.914 RESID 37 (G): N 116.100 116.100 112.452 3.648 RESID 37 (G): C 173.400 173.400 174.637 -1.237 RESID 37 (G): CA 47.750 47.750 45.118 2.632 RESID 38 (G): N 106.000 106.000 108.956 -2.956 RESID 38 (G): C 169.800 169.800 173.978 -4.178 RESID 38 (G): CA 44.870 44.870 44.699 0.171 RESID 39 (V): N 117.900 117.900 123.646 -5.746 RESID 39 (V): C 172.700 172.700 175.474 -2.774 RESID 39 (V): CA 60.240 60.240 61.453 -1.213 RESID 39 (V): CB 36.090 36.090 33.154 2.936 N HA C CA CB H RESID 3 (E): -2.416 ----- -1.497 -1.891 2.092 ----- RESID 4 (F): 1.770 ----- -1.912 -0.899 0.604 ----- RESID 5 (R): -0.171 ----- -1.001 -1.112 0.436 ----- RESID 6 (H): 6.205 ----- -2.481 -5.350 1.259 ----- RESID 7 (D): 5.724 ----- -2.305 -2.328 0.788 ----- RESID 8 (S): 0.427 ----- 1.527 -2.856 0.465 ----- RESID 9 (G): 3.059 ----- -0.711 2.920 ----- ----- RESID 10 (Y): 0.235 ----- -2.075 -1.073 1.852 ----- RESID 11 (E): 7.289 ----- -1.895 -1.742 0.589 ----- RESID 12 (V): 2.722 ----- -0.259 -1.708 1.081 ----- RESID 13 (H): 1.479 ----- -1.633 -4.990 -0.292 ----- RESID 15 (Q): -1.937 ----- -1.547 -1.090 2.865 ----- RESID 16 (K): -6.273 ----- -1.861 -2.112 3.394 ----- RESID 17 (L): -0.771 ----- -1.664 -0.366 -0.074 ----- RESID 18 (V): 2.483 ----- -3.122 -0.828 0.155 ----- RESID 19 (F): 3.736 ----- -0.403 -3.160 1.027 ----- RESID 20 (F): -1.289 ----- 2.629 -2.207 -5.733 ----- RESID 21 (A): -8.553 ----- -1.662 5.231 0.074 ----- RESID 22 (E): -8.906 ----- ----- -0.550 3.473 ----- RESID 23 (D): 10.618 ----- -0.810 -2.287 1.343 ----- RESID 24 (V): 1.785 ----- 3.309 -2.538 1.399 ----- RESID 25 (G): -2.667 ----- -1.461 2.042 ----- ----- RESID 26 (S): -3.980 ----- -0.751 -2.499 1.832 ----- RESID 27 (N): -9.458 ----- 1.033 -0.772 4.599 ----- RESID 28 (K): -0.171 ----- -2.385 -2.612 3.884 ----- RESID 29 (G): 3.703 ----- -1.861 3.991 ----- ----- RESID 30 (A): -1.987 ----- -1.326 -1.831 4.756 ----- RESID 31 (I): -4.944 ----- -1.296 -4.200 -1.152 ----- RESID 32 (I): 2.396 ----- 0.080 -2.127 1.059 ----- RESID 33 (G): 2.075 ----- -2.952 3.954 ----- ----- RESID 34 (L): 2.699 ----- -2.666 -1.493 2.712 ----- RESID 35 (M): 3.753 ----- -0.732 -1.120 2.072 ----- RESID 36 (V): 2.797 ----- 0.802 -3.244 0.914 ----- RESID 37 (G): 3.648 ----- -1.237 2.632 ----- ----- RESID 38 (G): -2.956 ----- -4.178 0.171 ----- ----- RESID 39 (V): -5.746 ----- -2.774 -1.213 2.936 ----- DATA CS_STAT_INFO N RMS: 4.477 ppm Count: 37 Average Difference: -0.105 +/- 4.537 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.935 ppm Count: 36 Average Difference: 1.190 +/- 1.548 ppm DATA CS_STAT_INFO CA RMS: 2.617 ppm Count: 37 Average Difference: 1.133 +/- 2.392 ppm DATA CS_STAT_INFO CB RMS: 2.468 ppm Count: 31 Average Difference: -1.452 +/- 2.029 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 2 (A): N 120.400 120.400 121.686 -1.286 RESID 2 (A): C 175.200 175.200 177.077 -1.877 RESID 2 (A): CA 50.100 50.100 52.694 -2.594 RESID 2 (A): CB 24.140 24.140 19.238 4.902 RESID 3 (E): N 120.100 120.100 122.127 -2.027 RESID 3 (E): C 173.200 173.200 174.952 -1.752 RESID 3 (E): CA 54.420 54.420 55.882 -1.462 RESID 3 (E): CB 33.660 33.660 30.579 3.081 RESID 4 (F): N 125.600 125.600 122.049 3.551 RESID 4 (F): C 173.300 173.300 176.053 -2.753 RESID 4 (F): CA 56.590 56.590 57.813 -1.224 RESID 4 (F): CB 40.770 40.770 39.960 0.810 RESID 5 (R): N 124.600 124.600 121.732 2.868 RESID 5 (R): C 173.400 173.400 174.749 -1.349 RESID 5 (R): CA 54.190 54.190 55.554 -1.364 RESID 5 (R): CB 32.600 32.600 32.675 -0.075 RESID 6 (H): N 124.700 124.700 121.942 2.758 RESID 6 (H): C 171.700 171.700 174.166 -2.466 RESID 6 (H): CA 50.570 50.570 56.128 -5.558 RESID 6 (H): CB 31.450 31.450 30.762 0.689 RESID 7 (D): N 129.400 129.400 125.180 4.220 RESID 7 (D): C 173.600 173.600 175.311 -1.711 RESID 7 (D): CA 51.940 51.940 54.722 -2.782 RESID 7 (D): CB 42.340 42.340 42.052 0.288 RESID 8 (S): N 115.700 115.700 114.083 1.617 RESID 8 (S): C 175.100 175.100 172.929 2.171 RESID 8 (S): CA 54.660 54.660 57.932 -3.272 RESID 8 (S): CB 65.820 65.820 65.259 0.561 RESID 9 (G): N 112.600 112.600 111.647 0.953 RESID 9 (G): C 173.000 173.000 172.945 0.055 RESID 9 (G): CA 47.100 47.100 45.255 1.845 RESID 10 (Y): N 120.400 120.400 118.877 1.523 RESID 10 (Y): C 173.000 173.000 175.477 -2.477 RESID 10 (Y): CA 56.420 56.420 56.048 0.372 RESID 10 (Y): CB 41.030 41.030 38.630 2.400 RESID 11 (E): N 129.200 129.200 126.084 3.116 RESID 11 (E): C 173.300 173.300 175.403 -2.103 RESID 11 (E): CA 53.920 53.920 55.945 -2.025 RESID 11 (E): CB 32.160 32.160 30.444 1.716 RESID 12 (V): N 125.300 125.300 122.289 3.011 RESID 12 (V): C 175.100 175.100 175.288 -0.188 RESID 12 (V): CA 60.220 60.220 62.349 -2.129 RESID 12 (V): CB 34.080 34.080 33.598 0.482 RESID 13 (H): N 125.700 125.700 125.538 0.162 RESID 13 (H): C 172.700 172.700 174.043 -1.343 RESID 13 (H): CA 50.870 50.870 55.628 -4.758 RESID 13 (H): CB 31.560 31.560 31.049 0.511 RESID 15 (Q): N 123.200 123.200 126.121 -2.921 RESID 15 (Q): C 173.800 173.800 175.241 -1.441 RESID 15 (Q): CA 53.990 53.990 55.105 -1.115 RESID 15 (Q): CB 32.980 32.980 29.401 3.579 RESID 16 (K): N 120.200 120.200 125.550 -5.350 RESID 16 (K): C 173.500 173.500 176.634 -3.134 RESID 16 (K): CA 54.180 54.180 55.615 -1.435 RESID 16 (K): CB 35.960 35.960 33.625 2.335 RESID 17 (L): N 126.300 126.300 122.338 3.962 RESID 17 (L): C 174.200 174.200 175.950 -1.750 RESID 17 (L): CA 53.640 53.640 56.221 -2.581 RESID 17 (L): CB 43.690 43.690 42.129 1.561 RESID 18 (V): N 123.100 123.100 121.158 1.942 RESID 18 (V): C 172.000 172.000 175.059 -3.059 RESID 18 (V): CA 61.240 61.240 61.884 -0.644 RESID 18 (V): CB 33.190 33.190 33.797 -0.607 RESID 19 (F): N 128.200 128.200 123.821 4.379 RESID 19 (F): C 174.500 174.500 174.971 -0.471 RESID 19 (F): CA 54.550 54.550 58.275 -3.725 RESID 19 (F): CB 41.470 41.470 39.094 2.376 RESID 20 (F): N 119.000 119.000 118.355 0.645 RESID 20 (F): C 176.800 176.800 174.488 2.312 RESID 20 (F): CA 57.010 57.010 55.888 1.122 RESID 20 (F): CB 34.150 34.150 38.007 -3.857 RESID 21 (A): N 117.000 117.000 125.778 -8.778 RESID 21 (A): C 176.300 176.300 177.707 -1.407 RESID 21 (A): CA 56.990 56.990 52.135 4.855 RESID 21 (A): CB 18.500 18.500 18.376 0.124 RESID 22 (E): N 113.800 113.800 124.133 -10.333 RESID 22 (E): CA 54.980 54.980 56.890 -1.910 RESID 22 (E): CB 33.800 33.800 30.268 3.532 RESID 23 (D): N 130.900 130.900 122.998 7.902 RESID 23 (D): C 174.600 174.600 175.492 -0.892 RESID 23 (D): CA 52.280 52.280 54.591 -2.311 RESID 23 (D): CB 42.780 42.780 41.676 1.104 RESID 24 (V): N 122.800 122.800 119.982 2.818 RESID 24 (V): C 178.300 178.300 175.016 3.284 RESID 24 (V): CA 59.690 59.690 63.598 -3.908 RESID 24 (V): CB 34.590 34.590 32.486 2.104 RESID 25 (G): N 110.100 110.100 111.439 -1.339 RESID 25 (G): C 172.600 172.600 175.824 -3.224 RESID 25 (G): CA 46.750 46.750 46.010 0.740 RESID 26 (S): N 111.200 111.200 120.458 -9.258 RESID 26 (S): C 173.500 173.500 174.974 -1.474 RESID 26 (S): CA 56.880 56.880 60.032 -3.152 RESID 26 (S): CB 64.760 64.760 63.302 1.458 RESID 27 (N): N 113.400 113.400 122.423 -9.023 RESID 27 (N): C 175.700 175.700 174.808 0.892 RESID 27 (N): CA 52.450 52.450 53.521 -1.071 RESID 27 (N): CB 42.880 42.880 37.566 5.314 RESID 28 (K): N 123.600 123.600 125.019 -1.419 RESID 28 (K): C 175.100 175.100 177.058 -1.958 RESID 28 (K): CA 53.800 53.800 55.622 -1.822 RESID 28 (K): CB 36.930 36.930 33.221 3.709 RESID 29 (G): N 113.800 113.800 108.316 5.484 RESID 29 (G): C 171.900 171.900 173.797 -1.897 RESID 29 (G): CA 48.570 48.570 44.432 4.138 RESID 30 (A): N 119.600 119.600 121.771 -2.171 RESID 30 (A): C 175.100 175.100 176.398 -1.298 RESID 30 (A): CA 50.270 50.270 51.869 -1.599 RESID 30 (A): CB 23.490 23.490 18.624 4.866 RESID 31 (I): N 117.100 117.100 123.152 -6.052 RESID 31 (I): C 172.800 172.800 174.234 -1.434 RESID 31 (I): CA 56.330 56.330 60.124 -3.794 RESID 31 (I): CB 38.430 38.430 39.924 -1.494 RESID 32 (I): N 124.700 124.700 123.132 1.568 RESID 32 (I): C 175.900 175.900 175.138 0.762 RESID 32 (I): CA 58.500 58.500 60.626 -2.126 RESID 32 (I): CB 41.080 41.080 39.808 1.272 RESID 33 (G): N 113.900 113.900 112.924 0.976 RESID 33 (G): C 171.600 171.600 174.644 -3.044 RESID 33 (G): CA 48.550 48.550 44.617 3.933 RESID 34 (L): N 123.000 123.000 122.257 0.743 RESID 34 (L): C 173.800 173.800 176.432 -2.632 RESID 34 (L): CA 54.160 54.160 54.930 -0.770 RESID 34 (L): CB 45.200 45.200 42.999 2.201 RESID 35 (M): N 125.100 125.100 121.527 3.573 RESID 35 (M): C 173.400 173.400 174.727 -1.327 RESID 35 (M): CA 53.470 53.470 55.035 -1.565 RESID 35 (M): CB 37.340 37.340 33.595 3.745 RESID 36 (V): N 125.200 125.200 123.365 1.835 RESID 36 (V): C 175.800 175.800 174.941 0.859 RESID 36 (V): CA 58.940 58.940 61.893 -2.953 RESID 36 (V): CB 35.040 35.040 34.365 0.675 RESID 37 (G): N 116.100 116.100 111.852 4.248 RESID 37 (G): C 173.400 173.400 173.676 -0.276 RESID 37 (G): CA 47.750 47.750 45.582 2.168 RESID 38 (G): N 106.000 106.000 108.084 -2.084 RESID 38 (G): C 169.800 169.800 172.658 -2.858 RESID 38 (G): CA 44.870 44.870 44.594 0.276 RESID 39 (V): N 117.900 117.900 120.444 -2.544 RESID 39 (V): C 172.700 172.700 175.514 -2.814 RESID 39 (V): CA 60.240 60.240 61.765 -1.525 RESID 39 (V): CB 36.090 36.090 33.578 2.512 N HA C CA CB H RESID 3 (E): -2.027 ----- -1.752 -1.462 3.081 ----- RESID 4 (F): 3.551 ----- -2.753 -1.224 0.810 ----- RESID 5 (R): 2.868 ----- -1.349 -1.364 -0.075 ----- RESID 6 (H): 2.758 ----- -2.466 -5.558 0.689 ----- RESID 7 (D): 4.220 ----- -1.711 -2.782 0.288 ----- RESID 8 (S): 1.617 ----- 2.171 -3.272 0.561 ----- RESID 9 (G): 0.953 ----- 0.055 1.845 ----- ----- RESID 10 (Y): 1.523 ----- -2.477 0.372 2.400 ----- RESID 11 (E): 3.116 ----- -2.103 -2.025 1.716 ----- RESID 12 (V): 3.011 ----- -0.188 -2.129 0.482 ----- RESID 13 (H): 0.162 ----- -1.343 -4.758 0.511 ----- RESID 15 (Q): -2.921 ----- -1.441 -1.115 3.579 ----- RESID 16 (K): -5.350 ----- -3.134 -1.435 2.335 ----- RESID 17 (L): 3.962 ----- -1.750 -2.581 1.561 ----- RESID 18 (V): 1.942 ----- -3.059 -0.644 -0.607 ----- RESID 19 (F): 4.379 ----- -0.471 -3.725 2.376 ----- RESID 20 (F): 0.645 ----- 2.312 1.122 -3.857 ----- RESID 21 (A): -8.778 ----- -1.407 4.855 0.124 ----- RESID 22 (E): -10.333 ----- ----- -1.910 3.532 ----- RESID 23 (D): 7.902 ----- -0.892 -2.311 1.104 ----- RESID 24 (V): 2.818 ----- 3.284 -3.908 2.104 ----- RESID 25 (G): -1.339 ----- -3.224 0.740 ----- ----- RESID 26 (S): -9.258 ----- -1.474 -3.152 1.458 ----- RESID 27 (N): -9.023 ----- 0.892 -1.071 5.314 ----- RESID 28 (K): -1.419 ----- -1.958 -1.822 3.709 ----- RESID 29 (G): 5.484 ----- -1.897 4.138 ----- ----- RESID 30 (A): -2.171 ----- -1.298 -1.599 4.866 ----- RESID 31 (I): -6.052 ----- -1.434 -3.794 -1.494 ----- RESID 32 (I): 1.568 ----- 0.762 -2.126 1.272 ----- RESID 33 (G): 0.976 ----- -3.044 3.933 ----- ----- RESID 34 (L): 0.743 ----- -2.632 -0.770 2.201 ----- RESID 35 (M): 3.573 ----- -1.327 -1.565 3.745 ----- RESID 36 (V): 1.835 ----- 0.859 -2.953 0.675 ----- RESID 37 (G): 4.248 ----- -0.276 2.168 ----- ----- RESID 38 (G): -2.084 ----- -2.858 0.276 ----- ----- RESID 39 (V): -2.544 ----- -2.814 -1.525 2.512 ----- DATA CS_STAT_INFO N RMS: 4.345 ppm Count: 37 Average Difference: 0.020 +/- 4.404 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.011 ppm Count: 36 Average Difference: 1.224 +/- 1.618 ppm DATA CS_STAT_INFO CA RMS: 2.639 ppm Count: 37 Average Difference: 1.236 +/- 2.363 ppm DATA CS_STAT_INFO CB RMS: 2.548 ppm Count: 31 Average Difference: -1.673 +/- 1.953 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm