For BMRB entry 16387: ############################################################################ For conformer 1: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.986 -4.886 RESID 2 (E): HA 5.260 5.145 0.115 RESID 2 (E): C 174.300 175.410 -1.110 RESID 2 (E): CA 54.300 54.838 -0.538 RESID 2 (E): CB 32.400 32.598 -0.198 RESID 2 (E): H 8.720 8.320 0.400 RESID 3 (M): N 122.600 121.670 0.930 RESID 3 (M): HA 5.120 4.920 0.200 RESID 3 (M): C 172.600 173.967 -1.367 RESID 3 (M): CA 54.600 54.406 0.194 RESID 3 (M): CB 37.000 35.723 1.277 RESID 3 (M): H 8.990 8.747 0.243 RESID 4 (D): N 126.300 125.936 0.364 RESID 4 (D): HA 5.650 5.247 0.403 RESID 4 (D): C 175.000 174.911 0.089 RESID 4 (D): CA 52.600 53.582 -0.982 RESID 4 (D): CB 41.800 41.445 0.355 RESID 4 (D): H 8.810 8.940 -0.130 RESID 5 (I): N 124.600 126.112 -1.512 RESID 5 (I): HA 4.470 4.547 -0.077 RESID 5 (I): C 173.600 174.739 -1.139 RESID 5 (I): CA 60.500 60.468 0.032 RESID 5 (I): CB 41.100 37.961 3.139 RESID 5 (I): H 9.520 9.382 0.138 RESID 6 (R): N 127.500 127.676 -0.176 RESID 6 (R): HA 5.410 5.227 0.183 RESID 6 (R): C 175.300 174.738 0.562 RESID 6 (R): CA 54.400 55.102 -0.702 RESID 6 (R): CB 32.500 30.588 1.912 RESID 6 (R): H 8.970 9.358 -0.388 RESID 7 (F): N 125.400 124.585 0.815 RESID 7 (F): HA 5.720 4.976 0.744 RESID 7 (F): C 174.800 174.872 -0.072 RESID 7 (F): CA 56.000 57.838 -1.838 RESID 7 (F): CB 42.300 40.272 2.028 RESID 7 (F): H 9.530 9.214 0.316 RESID 8 (R): N 121.100 124.298 -3.198 RESID 8 (R): HA 5.700 5.467 0.233 RESID 8 (R): C 175.400 175.428 -0.028 RESID 8 (R): CA 54.500 54.617 -0.117 RESID 8 (R): CB 33.800 33.322 0.478 RESID 8 (R): H 8.770 9.317 -0.547 RESID 9 (G): N 111.500 113.127 -1.627 RESID 9 (G): C 171.200 173.473 -2.273 RESID 9 (G): CA 45.200 45.050 0.150 RESID 9 (G): H 8.630 8.321 0.309 RESID 10 (D): N 117.300 117.377 -0.077 RESID 10 (D): HA 4.710 4.809 -0.099 RESID 10 (D): C 175.300 175.926 -0.626 RESID 10 (D): CA 53.400 55.051 -1.651 RESID 10 (D): CB 41.400 41.658 -0.258 RESID 10 (D): H 8.230 8.616 -0.386 RESID 11 (D): N 119.000 117.342 1.658 RESID 11 (D): HA 4.690 4.888 -0.198 RESID 11 (D): C 175.500 176.225 -0.725 RESID 11 (D): CA 52.600 52.924 -0.324 RESID 11 (D): CB 41.500 42.253 -0.753 RESID 11 (D): H 7.400 7.979 -0.579 RESID 12 (L): N 125.800 122.382 3.418 RESID 12 (L): HA 3.850 4.359 -0.509 RESID 12 (L): C 179.100 178.932 0.168 RESID 12 (L): CA 57.800 58.494 -0.694 RESID 12 (L): CB 41.700 41.223 0.477 RESID 12 (L): H 8.520 8.652 -0.132 RESID 13 (E): N 119.800 118.958 0.842 RESID 13 (E): HA 3.980 3.978 0.002 RESID 13 (E): C 178.600 178.938 -0.338 RESID 13 (E): CA 59.300 59.584 -0.284 RESID 13 (E): CB 29.100 29.145 -0.045 RESID 13 (E): H 8.140 8.414 -0.274 RESID 14 (A): N 122.200 122.696 -0.496 RESID 14 (A): HA 3.380 3.200 0.180 RESID 14 (A): C 179.300 179.091 0.209 RESID 14 (A): CA 54.400 54.451 -0.051 RESID 14 (A): CB 18.700 18.061 0.639 RESID 14 (A): H 7.460 7.832 -0.372 RESID 15 (F): N 115.400 115.287 0.113 RESID 15 (F): HA 3.850 4.025 -0.175 RESID 15 (F): C 177.000 177.889 -0.889 RESID 15 (F): CA 57.700 61.781 -4.081 RESID 15 (F): CB 37.500 38.266 -0.766 RESID 15 (F): H 7.380 7.611 -0.231 RESID 16 (E): N 118.800 119.398 -0.598 RESID 16 (E): HA 3.660 3.887 -0.227 RESID 16 (E): C 178.700 179.091 -0.391 RESID 16 (E): CA 59.800 59.621 0.179 RESID 16 (E): CB 29.100 29.148 -0.048 RESID 16 (E): H 7.990 8.330 -0.340 RESID 17 (K): N 118.200 118.142 0.058 RESID 17 (K): HA 3.780 3.994 -0.214 RESID 17 (K): C 179.000 178.755 0.245 RESID 17 (K): CA 59.600 59.322 0.278 RESID 17 (K): CB 32.400 32.550 -0.150 RESID 17 (K): H 7.550 8.030 -0.480 RESID 18 (A): N 122.400 121.962 0.438 RESID 18 (A): HA 3.890 3.962 -0.072 RESID 18 (A): C 178.900 179.437 -0.537 RESID 18 (A): CA 54.800 54.862 -0.062 RESID 18 (A): CB 17.100 17.713 -0.613 RESID 18 (A): H 8.060 7.370 0.690 RESID 19 (L): N 118.700 119.074 -0.374 RESID 19 (L): HA 3.690 3.940 -0.250 RESID 19 (L): C 177.700 178.371 -0.671 RESID 19 (L): CA 57.900 57.499 0.401 RESID 19 (L): CB 41.700 41.522 0.178 RESID 19 (L): H 8.280 7.834 0.446 RESID 20 (K): N 116.600 118.428 -1.828 RESID 20 (K): HA 3.780 3.863 -0.083 RESID 20 (K): C 179.700 178.932 0.768 RESID 20 (K): CA 60.000 59.018 0.982 RESID 20 (K): CB 32.400 31.891 0.509 RESID 20 (K): H 7.760 7.961 -0.201 RESID 21 (E): N 118.700 119.662 -0.962 RESID 21 (E): HA 4.300 4.037 0.263 RESID 21 (E): C 178.500 179.662 -1.162 RESID 21 (E): CA 58.400 59.580 -1.180 RESID 21 (E): CB 29.100 29.279 -0.179 RESID 21 (E): H 7.750 8.083 -0.333 RESID 22 (M): N 119.100 119.340 -0.240 RESID 22 (M): HA 4.390 4.200 0.190 RESID 22 (M): C 178.800 178.666 0.134 RESID 22 (M): CA 57.300 58.437 -1.137 RESID 22 (M): CB 31.200 32.836 -1.636 RESID 22 (M): H 8.300 8.000 0.300 RESID 23 (I): N 120.200 119.176 1.024 RESID 23 (I): HA 3.550 3.632 -0.082 RESID 23 (I): C 177.600 177.769 -0.169 RESID 23 (I): CA 66.100 65.239 0.861 RESID 23 (I): CB 37.700 37.792 -0.092 RESID 23 (I): H 8.460 8.252 0.208 RESID 24 (R): N 120.200 120.923 -0.723 RESID 24 (R): HA 3.890 3.930 -0.040 RESID 24 (R): C 179.400 178.865 0.535 RESID 24 (R): CA 59.900 59.930 -0.030 RESID 24 (R): CB 30.200 30.181 0.019 RESID 24 (R): H 7.720 8.234 -0.514 RESID 25 (Q): N 117.100 118.770 -1.670 RESID 25 (Q): HA 3.930 4.072 -0.142 RESID 25 (Q): C 177.600 178.486 -0.886 RESID 25 (Q): CA 58.000 58.726 -0.726 RESID 25 (Q): CB 27.800 28.295 -0.495 RESID 25 (Q): H 8.190 7.877 0.313 RESID 26 (A): N 120.300 122.497 -2.197 RESID 26 (A): HA 3.690 4.361 -0.671 RESID 26 (A): C 179.400 180.051 -0.651 RESID 26 (A): CA 54.200 55.178 -0.978 RESID 26 (A): CB 18.300 18.542 -0.242 RESID 26 (A): H 8.240 8.596 -0.356 RESID 27 (R): N 117.500 117.765 -0.265 RESID 27 (R): HA 4.070 4.118 -0.048 RESID 27 (R): C 178.900 178.012 0.888 RESID 27 (R): CA 58.500 59.400 -0.900 RESID 27 (R): CB 29.700 29.941 -0.241 RESID 27 (R): H 8.080 7.887 0.193 RESID 28 (K): N 119.100 116.932 2.168 RESID 28 (K): HA 4.000 4.105 -0.105 RESID 28 (K): C 176.900 175.869 1.031 RESID 28 (K): CA 58.600 57.597 1.003 RESID 28 (K): CB 32.100 32.602 -0.502 RESID 28 (K): H 7.520 7.744 -0.224 RESID 29 (F): N 114.500 118.537 -4.037 RESID 29 (F): HA 4.930 5.001 -0.071 RESID 29 (F): C 173.600 174.981 -1.381 RESID 29 (F): CA 55.800 56.566 -0.766 RESID 29 (F): CB 39.000 41.287 -2.287 RESID 29 (F): H 7.010 7.738 -0.728 RESID 30 (A): N 121.600 125.426 -3.826 RESID 30 (A): HA 4.130 4.333 -0.203 RESID 30 (A): C 176.700 176.326 0.374 RESID 30 (A): CA 52.900 51.731 1.169 RESID 30 (A): CB 17.000 17.265 -0.265 RESID 30 (A): H 7.830 8.852 -1.022 RESID 31 (G): N 105.400 108.021 -2.621 RESID 31 (G): C 173.100 171.778 1.322 RESID 31 (G): CA 45.100 44.557 0.543 RESID 31 (G): H 7.950 8.634 -0.684 RESID 32 (T): N 115.700 120.392 -4.692 RESID 32 (T): HA 4.580 4.737 -0.157 RESID 32 (T): C 173.100 174.344 -1.244 RESID 32 (T): CA 61.900 63.396 -1.496 RESID 32 (T): CB 70.500 69.354 1.146 RESID 32 (T): H 8.220 9.168 -0.948 RESID 33 (V): N 125.300 128.567 -3.267 RESID 33 (V): HA 5.150 4.586 0.564 RESID 33 (V): C 175.300 175.824 -0.524 RESID 33 (V): CA 60.800 62.123 -1.323 RESID 33 (V): CB 34.300 31.817 2.483 RESID 33 (V): H 8.610 8.921 -0.311 RESID 34 (T): N 120.200 118.383 1.817 RESID 34 (T): HA 4.670 5.381 -0.711 RESID 34 (T): CA 60.200 59.243 0.957 RESID 34 (T): CB 71.600 71.835 -0.235 RESID 34 (T): H 8.890 9.121 -0.231 RESID 35 (Y): N 118.100 118.230 -0.130 RESID 35 (Y): HA 5.720 5.857 -0.137 RESID 35 (Y): C 174.400 173.154 1.246 RESID 35 (Y): CA 56.200 56.183 0.017 RESID 35 (Y): CB 41.800 41.236 0.564 RESID 35 (Y): H 8.360 8.678 -0.318 RESID 36 (T): N 115.200 112.961 2.239 RESID 36 (T): HA 4.400 5.144 -0.744 RESID 36 (T): CA 60.200 60.678 -0.478 RESID 36 (T): CB 71.800 71.534 0.266 RESID 36 (T): H 9.020 9.072 -0.052 RESID 37 (L): N 129.300 127.761 1.539 RESID 37 (L): HA 5.020 4.944 0.076 RESID 37 (L): C 174.900 174.925 -0.025 RESID 37 (L): CA 54.400 53.858 0.542 RESID 37 (L): CB 43.800 43.893 -0.093 RESID 37 (L): H 8.850 9.067 -0.217 RESID 38 (D): N 127.200 127.520 -0.320 RESID 38 (D): HA 4.850 4.972 -0.122 RESID 38 (D): CA 53.000 52.600 0.400 RESID 38 (D): CB 42.300 42.260 0.040 RESID 38 (D): H 8.740 8.692 0.048 RESID 39 (G): N 114.000 115.971 -1.971 RESID 39 (G): C 174.000 174.065 -0.065 RESID 39 (G): CA 47.400 47.336 0.064 RESID 39 (G): H 8.700 8.890 -0.190 RESID 40 (N): N 124.400 124.395 0.005 RESID 40 (N): HA 5.070 4.915 0.155 RESID 40 (N): C 173.100 173.624 -0.524 RESID 40 (N): CA 53.200 51.930 1.270 RESID 40 (N): CB 39.300 38.260 1.040 RESID 40 (N): H 8.740 8.731 0.009 RESID 41 (D): N 118.500 123.997 -5.497 RESID 41 (D): HA 5.410 5.160 0.250 RESID 41 (D): C 173.600 173.894 -0.294 RESID 41 (D): CA 53.700 54.308 -0.608 RESID 41 (D): CB 43.800 44.182 -0.382 RESID 41 (D): H 7.980 8.060 -0.080 RESID 42 (L): N 125.100 127.981 -2.881 RESID 42 (L): HA 4.960 5.112 -0.152 RESID 42 (L): C 173.600 175.149 -1.549 RESID 42 (L): CA 53.400 53.825 -0.425 RESID 42 (L): CB 43.700 44.522 -0.822 RESID 42 (L): H 8.520 9.533 -1.013 RESID 43 (E): N 127.800 126.623 1.177 RESID 43 (E): HA 5.280 4.754 0.526 RESID 43 (E): C 174.900 175.386 -0.486 RESID 43 (E): CA 54.500 56.256 -1.756 RESID 43 (E): CB 32.000 30.370 1.630 RESID 43 (E): H 8.990 9.027 -0.037 RESID 44 (I): N 126.300 127.068 -0.768 RESID 44 (I): HA 4.760 4.915 -0.155 RESID 44 (I): C 173.800 174.349 -0.549 RESID 44 (I): CA 60.000 60.579 -0.579 RESID 44 (I): CB 41.200 38.157 3.043 RESID 44 (I): H 9.590 9.244 0.346 RESID 45 (R): N 127.800 128.726 -0.926 RESID 45 (R): HA 5.250 5.034 0.216 RESID 45 (R): C 175.300 174.617 0.683 RESID 45 (R): CA 55.000 55.399 -0.399 RESID 45 (R): CB 31.700 31.702 -0.002 RESID 45 (R): H 9.130 9.380 -0.250 RESID 46 (I): N 125.800 128.199 -2.399 RESID 46 (I): HA 5.150 4.712 0.438 RESID 46 (I): C 175.600 175.305 0.295 RESID 46 (I): CA 60.100 60.130 -0.030 RESID 46 (I): CB 39.900 38.029 1.871 RESID 46 (I): H 9.180 8.963 0.217 RESID 47 (T): N 118.800 123.104 -4.304 RESID 47 (T): HA 5.010 4.672 0.338 RESID 47 (T): C 174.300 175.407 -1.107 RESID 47 (T): CA 60.100 63.043 -2.943 RESID 47 (T): CB 70.900 68.966 1.934 RESID 47 (T): H 9.020 9.031 -0.011 RESID 48 (G): N 109.000 114.591 -5.591 RESID 48 (G): C 174.700 173.795 0.905 RESID 48 (G): CA 46.200 46.768 -0.568 RESID 48 (G): H 8.350 8.826 -0.476 RESID 49 (V): N 114.200 113.590 0.610 RESID 49 (V): HA 4.260 4.844 -0.584 RESID 49 (V): CA 58.200 58.067 0.133 RESID 49 (V): CB 32.500 34.557 -2.057 RESID 49 (V): H 7.760 7.602 0.158 RESID 50 (P): HA 4.580 4.694 -0.114 RESID 50 (P): C 177.200 178.001 -0.801 RESID 50 (P): CA 61.800 62.127 -0.327 RESID 50 (P): CB 32.500 32.647 -0.147 RESID 51 (E): N 123.400 123.133 0.267 RESID 51 (E): HA 4.000 3.986 0.014 RESID 51 (E): C 178.500 178.777 -0.277 RESID 51 (E): CA 59.500 59.209 0.291 RESID 51 (E): CB 29.300 29.012 0.288 RESID 51 (E): H 8.890 8.618 0.272 RESID 52 (Q): N 115.200 119.327 -4.127 RESID 52 (Q): HA 4.100 4.064 0.036 RESID 52 (Q): C 177.300 177.986 -0.686 RESID 52 (Q): CA 58.600 58.564 0.036 RESID 52 (Q): CB 27.700 28.357 -0.657 RESID 52 (Q): H 8.910 8.299 0.611 RESID 53 (V): N 114.900 120.817 -5.917 RESID 53 (V): HA 4.120 3.512 0.608 RESID 53 (V): C 176.100 177.483 -1.383 RESID 53 (V): CA 62.100 66.415 -4.315 RESID 53 (V): CB 31.900 30.919 0.981 RESID 53 (V): H 7.080 7.681 -0.601 RESID 54 (R): N 121.500 120.175 1.325 RESID 54 (R): HA 3.620 3.879 -0.259 RESID 54 (R): C 177.100 178.966 -1.866 RESID 54 (R): CA 60.400 59.438 0.962 RESID 54 (R): CB 29.700 29.700 0.000 RESID 54 (R): H 7.510 8.281 -0.771 RESID 55 (K): N 116.800 118.322 -1.522 RESID 55 (K): HA 3.890 4.006 -0.116 RESID 55 (K): C 176.000 179.746 -3.746 RESID 55 (K): CA 59.600 59.742 -0.142 RESID 55 (K): CB 31.800 32.334 -0.534 RESID 55 (K): H 8.170 7.391 0.779 RESID 56 (E): N 120.200 120.042 0.158 RESID 56 (E): HA 4.050 4.013 0.037 RESID 56 (E): CA 59.100 58.928 0.172 RESID 56 (E): CB 29.200 29.507 -0.307 RESID 56 (E): H 7.600 8.085 -0.485 RESID 57 (L): N 120.200 120.257 -0.057 RESID 57 (L): HA 3.970 4.007 -0.037 RESID 57 (L): C 178.300 178.544 -0.244 RESID 57 (L): CA 57.700 57.621 0.079 RESID 57 (L): CB 42.000 41.746 0.254 RESID 57 (L): H 7.980 8.265 -0.285 RESID 58 (A): N 120.600 121.391 -0.791 RESID 58 (A): HA 3.400 3.608 -0.208 RESID 58 (A): C 178.600 179.264 -0.664 RESID 58 (A): CA 55.200 55.195 0.005 RESID 58 (A): CB 17.600 17.925 -0.325 RESID 58 (A): H 7.820 8.277 -0.457 RESID 59 (K): N 116.600 118.040 -1.440 RESID 59 (K): HA 3.990 4.232 -0.242 RESID 59 (K): C 179.900 177.993 1.907 RESID 59 (K): CA 59.400 59.235 0.165 RESID 59 (K): CB 32.000 32.061 -0.061 RESID 59 (K): H 7.630 7.787 -0.157 RESID 60 (E): N 120.700 118.510 2.190 RESID 60 (E): HA 4.390 4.105 0.285 RESID 60 (E): C 178.100 178.650 -0.550 RESID 60 (E): CA 58.100 58.902 -0.802 RESID 60 (E): CB 28.800 29.109 -0.309 RESID 60 (E): H 7.950 7.686 0.264 RESID 61 (A): N 122.400 122.203 0.197 RESID 61 (A): HA 4.160 4.298 -0.138 RESID 61 (A): C 179.100 179.955 -0.855 RESID 61 (A): CA 56.000 54.973 1.027 RESID 61 (A): CB 17.300 18.194 -0.894 RESID 61 (A): H 8.300 8.247 0.053 RESID 62 (E): N 115.600 117.661 -2.061 RESID 62 (E): HA 4.040 4.000 0.040 RESID 62 (E): C 179.200 179.013 0.187 RESID 62 (E): CA 59.200 59.666 -0.466 RESID 62 (E): CB 29.300 29.308 -0.008 RESID 62 (E): H 8.100 7.940 0.160 RESID 63 (R): N 122.800 120.607 2.193 RESID 63 (R): HA 4.040 4.060 -0.020 RESID 63 (R): C 179.100 178.928 0.172 RESID 63 (R): CA 59.600 58.912 0.688 RESID 63 (R): CB 29.800 29.763 0.037 RESID 63 (R): H 8.250 7.652 0.598 RESID 64 (L): N 120.800 120.114 0.686 RESID 64 (L): HA 3.870 4.026 -0.156 RESID 64 (L): C 178.200 178.956 -0.756 RESID 64 (L): CA 57.500 58.070 -0.570 RESID 64 (L): CB 42.300 41.724 0.576 RESID 64 (L): H 8.460 8.597 -0.137 RESID 65 (A): N 120.200 120.992 -0.792 RESID 65 (A): HA 4.050 4.165 -0.115 RESID 65 (A): C 179.500 180.265 -0.765 RESID 65 (A): CA 55.200 54.896 0.304 RESID 65 (A): CB 17.900 18.355 -0.455 RESID 65 (A): H 8.190 8.505 -0.315 RESID 66 (K): N 116.500 117.770 -1.270 RESID 66 (K): HA 4.190 4.116 0.074 RESID 66 (K): C 178.800 179.342 -0.542 RESID 66 (K): CA 58.900 59.344 -0.444 RESID 66 (K): CB 32.300 32.652 -0.352 RESID 66 (K): H 7.700 7.810 -0.110 RESID 67 (E): N 120.200 118.901 1.299 RESID 67 (E): HA 3.840 3.926 -0.086 RESID 67 (E): C 178.000 177.938 0.062 RESID 67 (E): CA 59.100 59.052 0.048 RESID 67 (E): CB 29.300 29.075 0.225 RESID 67 (E): H 8.270 8.087 0.183 RESID 68 (F): N 113.400 116.411 -3.011 RESID 68 (F): HA 4.760 4.577 0.183 RESID 68 (F): C 174.400 175.011 -0.611 RESID 68 (F): CA 56.300 57.375 -1.075 RESID 68 (F): CB 39.400 39.224 0.176 RESID 68 (F): H 7.800 7.536 0.264 RESID 69 (N): N 118.200 117.408 0.792 RESID 69 (N): HA 4.510 4.334 0.176 RESID 69 (N): CA 54.200 54.600 -0.400 RESID 69 (N): CB 37.000 38.082 -1.082 RESID 69 (N): H 7.950 8.165 -0.215 RESID 70 (I): N 113.900 116.551 -2.651 RESID 70 (I): HA 4.950 4.343 0.607 RESID 70 (I): CA 59.800 59.640 0.160 RESID 70 (I): CB 40.000 39.716 0.284 RESID 70 (I): H 8.480 7.868 0.612 RESID 71 (T): N 113.600 118.508 -4.908 RESID 71 (T): HA 4.820 4.799 0.021 RESID 71 (T): C 173.500 173.641 -0.141 RESID 71 (T): CA 61.500 62.383 -0.883 RESID 71 (T): CB 71.200 70.225 0.975 RESID 71 (T): H 8.520 8.860 -0.340 RESID 72 (V): N 122.600 125.453 -2.853 RESID 72 (V): HA 5.330 4.910 0.420 RESID 72 (V): C 173.200 173.994 -0.794 RESID 72 (V): CA 59.200 60.233 -1.033 RESID 72 (V): CB 35.800 34.827 0.973 RESID 72 (V): H 8.720 8.616 0.104 RESID 73 (T): N 119.300 120.895 -1.595 RESID 73 (T): HA 4.410 5.236 -0.826 RESID 73 (T): CA 60.100 60.260 -0.160 RESID 73 (T): CB 71.800 71.108 0.692 RESID 73 (T): H 8.430 8.903 -0.473 RESID 74 (Y): N 118.100 120.474 -2.374 RESID 74 (Y): HA 5.530 6.105 -0.575 RESID 74 (Y): CA 55.900 55.415 0.485 RESID 74 (Y): CB 41.600 41.171 0.429 RESID 74 (Y): H 8.120 8.468 -0.348 RESID 75 (T): N 115.000 120.399 -5.399 RESID 75 (T): HA 4.590 4.860 -0.270 RESID 75 (T): CA 60.700 62.074 -1.374 RESID 75 (T): CB 71.700 69.759 1.941 RESID 75 (T): H 8.810 9.222 -0.412 RESID 76 (I): N 124.400 128.753 -4.353 RESID 76 (I): HA 4.800 4.463 0.337 RESID 76 (I): C 175.300 175.299 0.001 RESID 76 (I): CA 59.900 61.070 -1.170 RESID 76 (I): CB 39.500 38.029 1.471 RESID 76 (I): H 8.650 9.050 -0.400 RESID 77 (R): N 125.900 127.920 -2.020 RESID 77 (R): HA 4.570 4.631 -0.061 RESID 77 (R): CA 55.100 55.916 -0.816 RESID 77 (R): CB 32.500 30.674 1.826 RESID 77 (R): H 8.680 8.832 -0.152 RESID 78 (L): N 124.400 126.789 -2.389 RESID 78 (L): HA 4.320 4.420 -0.100 RESID 78 (L): C 177.000 176.525 0.475 RESID 78 (L): CA 55.200 54.549 0.651 RESID 78 (L): CB 42.200 42.254 -0.054 RESID 78 (L): H 8.500 8.777 -0.277 RESID 79 (E): N 121.300 125.367 -4.067 RESID 79 (E): HA 4.150 4.405 -0.255 RESID 79 (E): C 173.700 176.490 -2.790 RESID 79 (E): CA 55.400 56.992 -1.592 RESID 79 (E): CB 30.100 30.139 -0.039 RESID 79 (E): H 8.310 8.618 -0.308 RESID 80 (H): N 125.300 121.988 3.312 RESID 80 (H): HA 4.580 5.603 -1.023 RESID 80 (H): CA 57.100 53.354 3.746 RESID 80 (H): CB 30.300 32.950 -2.650 RESID 80 (H): H 8.090 8.572 -0.482 N HA C CA CB H RESID 2 (E): 0.400 0.115 -1.110 -0.538 -0.198 0.400 RESID 3 (M): 0.243 0.200 -1.367 0.194 1.277 0.243 RESID 4 (D): -0.130 0.403 0.089 -0.982 0.355 -0.130 RESID 5 (I): 0.138 -0.077 -1.139 0.032 3.139 0.138 RESID 6 (R): -0.388 0.183 0.562 -0.702 1.912 -0.388 RESID 7 (F): 0.316 0.744 -0.072 -1.838 2.028 0.316 RESID 8 (R): -0.547 0.233 -0.028 -0.117 0.478 -0.547 RESID 9 (G): 0.309 9999.999 -2.273 0.150 9999.999 0.309 RESID 10 (D): -0.386 -0.099 -0.626 -1.651 -0.258 -0.386 RESID 11 (D): -0.579 -0.198 -0.725 -0.324 -0.753 -0.579 RESID 12 (L): -0.132 -0.509 0.168 -0.694 0.477 -0.132 RESID 13 (E): -0.274 0.002 -0.338 -0.284 -0.045 -0.274 RESID 14 (A): -0.372 0.180 0.209 -0.051 0.639 -0.372 RESID 15 (F): -0.231 -0.175 -0.889 -4.081 -0.766 -0.231 RESID 16 (E): -0.340 -0.227 -0.391 0.179 -0.048 -0.340 RESID 17 (K): -0.480 -0.214 0.245 0.278 -0.150 -0.480 RESID 18 (A): 0.690 -0.072 -0.537 -0.062 -0.613 0.690 RESID 19 (L): 0.446 -0.250 -0.671 0.401 0.178 0.446 RESID 20 (K): -0.201 -0.083 0.768 0.982 0.509 -0.201 RESID 21 (E): -0.333 0.263 -1.162 -1.180 -0.179 -0.333 RESID 22 (M): 0.300 0.190 0.134 -1.137 -1.636 0.300 RESID 23 (I): 0.208 -0.082 -0.169 0.861 -0.092 0.208 RESID 24 (R): -0.514 -0.040 0.535 -0.030 0.019 -0.514 RESID 25 (Q): 0.313 -0.142 -0.886 -0.726 -0.495 0.313 RESID 26 (A): -0.356 -0.671 -0.651 -0.978 -0.242 -0.356 RESID 27 (R): 0.193 -0.048 0.888 -0.900 -0.241 0.193 RESID 28 (K): -0.224 -0.105 1.031 1.003 -0.502 -0.224 RESID 29 (F): -0.728 -0.071 -1.381 -0.766 -2.287 -0.728 RESID 30 (A): -1.022 -0.203 0.374 1.169 -0.265 -1.022 RESID 31 (G): -0.684 9999.999 1.322 0.543 9999.999 -0.684 RESID 32 (T): -0.948 -0.157 -1.244 -1.496 1.146 -0.948 RESID 33 (V): -0.311 0.564 -0.524 -1.323 2.483 -0.311 RESID 34 (T): -0.231 -0.711 9999.999 0.957 -0.235 -0.231 RESID 35 (Y): -0.318 -0.137 1.246 0.017 0.564 -0.318 RESID 36 (T): -0.052 -0.744 9999.999 -0.478 0.266 -0.052 RESID 37 (L): -0.217 0.076 -0.025 0.542 -0.093 -0.217 RESID 38 (D): 0.048 -0.122 9999.999 0.400 0.040 0.048 RESID 39 (G): -0.190 9999.999 -0.065 0.064 9999.999 -0.190 RESID 40 (N): 0.009 0.155 -0.524 1.270 1.040 0.009 RESID 41 (D): -0.080 0.250 -0.294 -0.608 -0.382 -0.080 RESID 42 (L): -1.013 -0.152 -1.549 -0.425 -0.822 -1.013 RESID 43 (E): -0.037 0.526 -0.486 -1.756 1.630 -0.037 RESID 44 (I): 0.346 -0.155 -0.549 -0.579 3.043 0.346 RESID 45 (R): -0.250 0.216 0.683 -0.399 -0.002 -0.250 RESID 46 (I): 0.217 0.438 0.295 -0.030 1.871 0.217 RESID 47 (T): -0.011 0.338 -1.107 -2.943 1.934 -0.011 RESID 48 (G): -0.476 9999.999 0.905 -0.568 9999.999 -0.476 RESID 49 (V): 0.158 -0.584 9999.999 0.133 -2.057 0.158 RESID 50 (P): 9999.999 -0.114 -0.801 -0.327 -0.147 9999.999 RESID 51 (E): 0.272 0.014 -0.277 0.291 0.288 0.272 RESID 52 (Q): 0.611 0.036 -0.686 0.036 -0.657 0.611 RESID 53 (V): -0.601 0.608 -1.383 -4.315 0.981 -0.601 RESID 54 (R): -0.771 -0.259 -1.866 0.962 0.000 -0.771 RESID 55 (K): 0.779 -0.116 -3.746 -0.142 -0.534 0.779 RESID 56 (E): -0.485 0.037 9999.999 0.172 -0.307 -0.485 RESID 57 (L): -0.285 -0.037 -0.244 0.079 0.254 -0.285 RESID 58 (A): -0.457 -0.208 -0.664 0.005 -0.325 -0.457 RESID 59 (K): -0.157 -0.242 1.907 0.165 -0.061 -0.157 RESID 60 (E): 0.264 0.285 -0.550 -0.802 -0.309 0.264 RESID 61 (A): 0.053 -0.138 -0.855 1.027 -0.894 0.053 RESID 62 (E): 0.160 0.040 0.187 -0.466 -0.008 0.160 RESID 63 (R): 0.598 -0.020 0.172 0.688 0.037 0.598 RESID 64 (L): -0.137 -0.156 -0.756 -0.570 0.576 -0.137 RESID 65 (A): -0.315 -0.115 -0.765 0.304 -0.455 -0.315 RESID 66 (K): -0.110 0.074 -0.542 -0.444 -0.352 -0.110 RESID 67 (E): 0.183 -0.086 0.062 0.048 0.225 0.183 RESID 68 (F): 0.264 0.183 -0.611 -1.075 0.176 0.264 RESID 69 (N): -0.215 0.176 9999.999 -0.400 -1.082 -0.215 RESID 70 (I): 0.612 0.607 9999.999 0.160 0.284 0.612 RESID 71 (T): -0.340 0.021 -0.141 -0.883 0.975 -0.340 RESID 72 (V): 0.104 0.420 -0.794 -1.033 0.973 0.104 RESID 73 (T): -0.473 -0.826 9999.999 -0.160 0.692 -0.473 RESID 74 (Y): -0.348 -0.575 9999.999 0.485 0.429 -0.348 RESID 75 (T): -0.412 -0.270 9999.999 -1.374 1.941 -0.412 RESID 76 (I): -0.400 0.337 0.001 -1.170 1.471 -0.400 RESID 77 (R): -0.152 -0.061 9999.999 -0.816 1.826 -0.152 RESID 78 (L): -0.277 -0.100 0.475 0.651 -0.054 -0.277 RESID 79 (E): -0.308 -0.255 -2.790 -1.592 -0.039 -0.308 RESID 80 (H): -0.482 -1.023 9999.999 3.746 -2.650 -0.482 Std.dev. of prediction error for N: 2.22853 ppm Average of prediction error for N: 1.10285 (> 3*2.22853/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.48966 ppm RMS(OBS, PRED) for HA (n=83): 0.335621 ppm Std.dev. of prediction error for C: 0.932546 ppm Average of prediction error for C: 0.387985 (> 3*0.932546/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.01117 ppm RMS(OBS, PRED) for CA (n=79): 1.14903 ppm RMS(OBS, PRED) for CB (n=75): 1.08952 ppm Std.dev. of prediction error for H: 0.391747 ppm Average of prediction error for H: 0.13516 (> 3*0.391747/sqrt(n) ) RMS(OBS, PRED) for H (n=78): 0.414694 ppm ############################################################################ For conformer 2: Atom Original SPARTA Difference RESID 2 (E): N 121.100 118.459 2.641 RESID 2 (E): HA 5.260 5.571 -0.311 RESID 2 (E): C 174.300 175.083 -0.783 RESID 2 (E): CA 54.300 54.834 -0.534 RESID 2 (E): CB 32.400 33.636 -1.236 RESID 2 (E): H 8.720 8.173 0.547 RESID 3 (M): N 122.600 121.626 0.974 RESID 3 (M): HA 5.120 4.893 0.227 RESID 3 (M): C 172.600 174.236 -1.636 RESID 3 (M): CA 54.600 54.425 0.175 RESID 3 (M): CB 37.000 35.678 1.322 RESID 3 (M): H 8.990 8.657 0.333 RESID 4 (D): N 126.300 126.810 -0.510 RESID 4 (D): HA 5.650 5.127 0.523 RESID 4 (D): C 175.000 175.261 -0.261 RESID 4 (D): CA 52.600 53.986 -1.386 RESID 4 (D): CB 41.800 41.835 -0.035 RESID 4 (D): H 8.810 8.786 0.024 RESID 5 (I): N 124.600 124.772 -0.172 RESID 5 (I): HA 4.470 5.071 -0.601 RESID 5 (I): C 173.600 175.412 -1.812 RESID 5 (I): CA 60.500 59.382 1.118 RESID 5 (I): CB 41.100 41.058 0.042 RESID 5 (I): H 9.520 9.193 0.327 RESID 6 (R): N 127.500 124.810 2.690 RESID 6 (R): HA 5.410 5.569 -0.159 RESID 6 (R): C 175.300 175.073 0.227 RESID 6 (R): CA 54.400 54.588 -0.188 RESID 6 (R): CB 32.500 32.354 0.146 RESID 6 (R): H 8.970 9.165 -0.195 RESID 7 (F): N 125.400 123.782 1.618 RESID 7 (F): HA 5.720 5.071 0.649 RESID 7 (F): C 174.800 174.898 -0.098 RESID 7 (F): CA 56.000 57.912 -1.912 RESID 7 (F): CB 42.300 40.047 2.253 RESID 7 (F): H 9.530 8.921 0.609 RESID 8 (R): N 121.100 124.851 -3.751 RESID 8 (R): HA 5.700 5.408 0.292 RESID 8 (R): C 175.400 175.330 0.070 RESID 8 (R): CA 54.500 54.670 -0.170 RESID 8 (R): CB 33.800 33.374 0.426 RESID 8 (R): H 8.770 9.336 -0.566 RESID 9 (G): N 111.500 112.723 -1.223 RESID 9 (G): C 171.200 171.054 0.146 RESID 9 (G): CA 45.200 45.889 -0.689 RESID 9 (G): H 8.630 7.967 0.663 RESID 10 (D): N 117.300 120.614 -3.314 RESID 10 (D): HA 4.710 5.070 -0.360 RESID 10 (D): C 175.300 174.338 0.962 RESID 10 (D): CA 53.400 53.069 0.331 RESID 10 (D): CB 41.400 41.822 -0.422 RESID 10 (D): H 8.230 8.634 -0.404 RESID 11 (D): N 119.000 124.692 -5.692 RESID 11 (D): HA 4.690 5.014 -0.324 RESID 11 (D): C 175.500 175.699 -0.199 RESID 11 (D): CA 52.600 54.065 -1.465 RESID 11 (D): CB 41.500 44.738 -3.238 RESID 11 (D): H 7.400 8.260 -0.860 RESID 12 (L): N 125.800 126.665 -0.865 RESID 12 (L): HA 3.850 4.114 -0.264 RESID 12 (L): C 179.100 178.749 0.351 RESID 12 (L): CA 57.800 57.188 0.612 RESID 12 (L): CB 41.700 42.386 -0.686 RESID 12 (L): H 8.520 8.450 0.070 RESID 13 (E): N 119.800 119.153 0.647 RESID 13 (E): HA 3.980 3.970 0.010 RESID 13 (E): C 178.600 179.162 -0.562 RESID 13 (E): CA 59.300 59.423 -0.123 RESID 13 (E): CB 29.100 29.027 0.073 RESID 13 (E): H 8.140 8.164 -0.024 RESID 14 (A): N 122.200 122.614 -0.414 RESID 14 (A): HA 3.380 2.434 0.946 RESID 14 (A): C 179.300 179.072 0.228 RESID 14 (A): CA 54.400 54.095 0.305 RESID 14 (A): CB 18.700 17.756 0.944 RESID 14 (A): H 7.460 7.637 -0.177 RESID 15 (F): N 115.400 119.723 -4.323 RESID 15 (F): HA 3.850 3.960 -0.110 RESID 15 (F): C 177.000 176.907 0.093 RESID 15 (F): CA 57.700 61.006 -3.306 RESID 15 (F): CB 37.500 39.329 -1.829 RESID 15 (F): H 7.380 8.169 -0.789 RESID 16 (E): N 118.800 119.272 -0.472 RESID 16 (E): HA 3.660 3.519 0.141 RESID 16 (E): C 178.700 178.688 0.012 RESID 16 (E): CA 59.800 59.468 0.332 RESID 16 (E): CB 29.100 28.846 0.254 RESID 16 (E): H 7.990 8.054 -0.064 RESID 17 (K): N 118.200 118.436 -0.236 RESID 17 (K): HA 3.780 3.968 -0.188 RESID 17 (K): C 179.000 178.835 0.165 RESID 17 (K): CA 59.600 59.421 0.179 RESID 17 (K): CB 32.400 32.433 -0.033 RESID 17 (K): H 7.550 8.000 -0.450 RESID 18 (A): N 122.400 121.829 0.571 RESID 18 (A): HA 3.890 3.914 -0.024 RESID 18 (A): C 178.900 179.449 -0.549 RESID 18 (A): CA 54.800 54.768 0.032 RESID 18 (A): CB 17.100 17.370 -0.270 RESID 18 (A): H 8.060 7.672 0.388 RESID 19 (L): N 118.700 119.565 -0.865 RESID 19 (L): HA 3.690 3.875 -0.185 RESID 19 (L): C 177.700 177.864 -0.164 RESID 19 (L): CA 57.900 56.929 0.971 RESID 19 (L): CB 41.700 41.169 0.531 RESID 19 (L): H 8.280 7.343 0.937 RESID 20 (K): N 116.600 119.002 -2.402 RESID 20 (K): HA 3.780 3.810 -0.030 RESID 20 (K): C 179.700 178.920 0.780 RESID 20 (K): CA 60.000 59.747 0.253 RESID 20 (K): CB 32.400 32.152 0.248 RESID 20 (K): H 7.760 8.111 -0.351 RESID 21 (E): N 118.700 118.635 0.065 RESID 21 (E): HA 4.300 4.038 0.262 RESID 21 (E): C 178.500 179.606 -1.106 RESID 21 (E): CA 58.400 59.229 -0.829 RESID 21 (E): CB 29.100 29.306 -0.206 RESID 21 (E): H 7.750 8.079 -0.329 RESID 22 (M): N 119.100 119.053 0.047 RESID 22 (M): HA 4.390 4.197 0.193 RESID 22 (M): C 178.800 179.059 -0.259 RESID 22 (M): CA 57.300 58.857 -1.557 RESID 22 (M): CB 31.200 33.029 -1.829 RESID 22 (M): H 8.300 7.821 0.479 RESID 23 (I): N 120.200 119.412 0.788 RESID 23 (I): HA 3.550 3.633 -0.083 RESID 23 (I): C 177.600 177.936 -0.336 RESID 23 (I): CA 66.100 64.850 1.250 RESID 23 (I): CB 37.700 37.449 0.251 RESID 23 (I): H 8.460 7.857 0.603 RESID 24 (R): N 120.200 120.913 -0.713 RESID 24 (R): HA 3.890 3.815 0.075 RESID 24 (R): C 179.400 178.892 0.508 RESID 24 (R): CA 59.900 59.987 -0.087 RESID 24 (R): CB 30.200 29.992 0.208 RESID 24 (R): H 7.720 8.278 -0.558 RESID 25 (Q): N 117.100 118.399 -1.299 RESID 25 (Q): HA 3.930 4.044 -0.114 RESID 25 (Q): C 177.600 178.537 -0.937 RESID 25 (Q): CA 58.000 58.851 -0.851 RESID 25 (Q): CB 27.800 28.420 -0.620 RESID 25 (Q): H 8.190 7.996 0.194 RESID 26 (A): N 120.300 122.698 -2.398 RESID 26 (A): HA 3.690 4.195 -0.505 RESID 26 (A): C 179.400 179.903 -0.503 RESID 26 (A): CA 54.200 55.443 -1.243 RESID 26 (A): CB 18.300 18.405 -0.105 RESID 26 (A): H 8.240 8.438 -0.198 RESID 27 (R): N 117.500 117.686 -0.186 RESID 27 (R): HA 4.070 4.152 -0.082 RESID 27 (R): C 178.900 179.248 -0.348 RESID 27 (R): CA 58.500 59.915 -1.415 RESID 27 (R): CB 29.700 29.812 -0.112 RESID 27 (R): H 8.080 8.401 -0.321 RESID 28 (K): N 119.100 118.167 0.933 RESID 28 (K): HA 4.000 4.032 -0.032 RESID 28 (K): C 176.900 176.781 0.119 RESID 28 (K): CA 58.600 58.253 0.347 RESID 28 (K): CB 32.100 30.982 1.118 RESID 28 (K): H 7.520 8.599 -1.079 RESID 29 (F): N 114.500 117.397 -2.897 RESID 29 (F): HA 4.930 4.610 0.320 RESID 29 (F): C 173.600 174.484 -0.884 RESID 29 (F): CA 55.800 57.477 -1.677 RESID 29 (F): CB 39.000 39.042 -0.042 RESID 29 (F): H 7.010 7.610 -0.600 RESID 30 (A): N 121.600 120.123 1.477 RESID 30 (A): HA 4.130 4.026 0.104 RESID 30 (A): C 176.700 176.990 -0.290 RESID 30 (A): CA 52.900 53.624 -0.724 RESID 30 (A): CB 17.000 17.859 -0.859 RESID 30 (A): H 7.830 8.045 -0.215 RESID 31 (G): N 105.400 105.506 -0.106 RESID 31 (G): C 173.100 172.823 0.277 RESID 31 (G): CA 45.100 45.593 -0.493 RESID 31 (G): H 7.950 8.449 -0.499 RESID 32 (T): N 115.700 119.582 -3.882 RESID 32 (T): HA 4.580 4.761 -0.181 RESID 32 (T): C 173.100 174.112 -1.012 RESID 32 (T): CA 61.900 63.136 -1.236 RESID 32 (T): CB 70.500 69.376 1.124 RESID 32 (T): H 8.220 9.111 -0.891 RESID 33 (V): N 125.300 127.911 -2.611 RESID 33 (V): HA 5.150 4.888 0.262 RESID 33 (V): C 175.300 174.570 0.730 RESID 33 (V): CA 60.800 60.900 -0.100 RESID 33 (V): CB 34.300 33.334 0.966 RESID 33 (V): H 8.610 9.085 -0.475 RESID 34 (T): N 120.200 122.779 -2.579 RESID 34 (T): HA 4.670 5.201 -0.531 RESID 34 (T): CA 60.200 59.606 0.594 RESID 34 (T): CB 71.600 71.503 0.097 RESID 34 (T): H 8.890 8.919 -0.029 RESID 35 (Y): N 118.100 123.942 -5.842 RESID 35 (Y): HA 5.720 6.341 -0.621 RESID 35 (Y): C 174.400 173.372 1.028 RESID 35 (Y): CA 56.200 55.405 0.795 RESID 35 (Y): CB 41.800 42.281 -0.481 RESID 35 (Y): H 8.360 8.585 -0.225 RESID 36 (T): N 115.200 113.095 2.105 RESID 36 (T): HA 4.400 5.019 -0.619 RESID 36 (T): CA 60.200 60.554 -0.354 RESID 36 (T): CB 71.800 71.905 -0.105 RESID 36 (T): H 9.020 9.296 -0.276 RESID 37 (L): N 129.300 126.099 3.201 RESID 37 (L): HA 5.020 4.745 0.275 RESID 37 (L): C 174.900 174.833 0.067 RESID 37 (L): CA 54.400 54.480 -0.080 RESID 37 (L): CB 43.800 41.405 2.395 RESID 37 (L): H 8.850 8.898 -0.048 RESID 38 (D): N 127.200 125.126 2.074 RESID 38 (D): HA 4.850 4.965 -0.115 RESID 38 (D): CA 53.000 52.443 0.557 RESID 38 (D): CB 42.300 41.664 0.636 RESID 38 (D): H 8.740 8.913 -0.173 RESID 39 (G): N 114.000 115.496 -1.496 RESID 39 (G): C 174.000 174.778 -0.778 RESID 39 (G): CA 47.400 47.302 0.098 RESID 39 (G): H 8.700 8.910 -0.210 RESID 40 (N): N 124.400 124.204 0.196 RESID 40 (N): HA 5.070 4.806 0.264 RESID 40 (N): C 173.100 174.393 -1.293 RESID 40 (N): CA 53.200 53.428 -0.228 RESID 40 (N): CB 39.300 39.649 -0.349 RESID 40 (N): H 8.740 8.693 0.047 RESID 41 (D): N 118.500 116.931 1.569 RESID 41 (D): HA 5.410 5.438 -0.028 RESID 41 (D): C 173.600 173.755 -0.155 RESID 41 (D): CA 53.700 52.910 0.790 RESID 41 (D): CB 43.800 43.993 -0.193 RESID 41 (D): H 7.980 7.688 0.292 RESID 42 (L): N 125.100 123.838 1.262 RESID 42 (L): HA 4.960 5.096 -0.136 RESID 42 (L): C 173.600 175.462 -1.862 RESID 42 (L): CA 53.400 54.014 -0.614 RESID 42 (L): CB 43.700 44.490 -0.790 RESID 42 (L): H 8.520 9.094 -0.574 RESID 43 (E): N 127.800 126.712 1.088 RESID 43 (E): HA 5.280 5.143 0.137 RESID 43 (E): C 174.900 175.940 -1.040 RESID 43 (E): CA 54.500 56.264 -1.764 RESID 43 (E): CB 32.000 30.320 1.680 RESID 43 (E): H 8.990 9.043 -0.053 RESID 44 (I): N 126.300 124.946 1.354 RESID 44 (I): HA 4.760 5.111 -0.351 RESID 44 (I): C 173.800 174.431 -0.631 RESID 44 (I): CA 60.000 60.560 -0.560 RESID 44 (I): CB 41.200 40.932 0.268 RESID 44 (I): H 9.590 9.190 0.400 RESID 45 (R): N 127.800 129.364 -1.564 RESID 45 (R): HA 5.250 5.625 -0.375 RESID 45 (R): C 175.300 174.553 0.747 RESID 45 (R): CA 55.000 54.512 0.488 RESID 45 (R): CB 31.700 33.262 -1.562 RESID 45 (R): H 9.130 9.476 -0.346 RESID 46 (I): N 125.800 128.916 -3.116 RESID 46 (I): HA 5.150 5.042 0.108 RESID 46 (I): C 175.600 175.080 0.520 RESID 46 (I): CA 60.100 60.212 -0.112 RESID 46 (I): CB 39.900 39.110 0.790 RESID 46 (I): H 9.180 8.736 0.444 RESID 47 (T): N 118.800 120.829 -2.029 RESID 47 (T): HA 5.010 4.820 0.190 RESID 47 (T): C 174.300 175.209 -0.909 RESID 47 (T): CA 60.100 61.184 -1.084 RESID 47 (T): CB 70.900 71.553 -0.653 RESID 47 (T): H 9.020 8.989 0.031 RESID 48 (G): N 109.000 114.465 -5.465 RESID 48 (G): C 174.700 174.237 0.463 RESID 48 (G): CA 46.200 45.293 0.907 RESID 48 (G): H 8.350 8.695 -0.345 RESID 49 (V): N 114.200 118.637 -4.437 RESID 49 (V): HA 4.260 4.264 -0.004 RESID 49 (V): CA 58.200 60.106 -1.906 RESID 49 (V): CB 32.500 32.122 0.378 RESID 49 (V): H 7.760 7.254 0.506 RESID 50 (P): HA 4.580 4.605 -0.025 RESID 50 (P): C 177.200 177.428 -0.228 RESID 50 (P): CA 61.800 62.349 -0.549 RESID 50 (P): CB 32.500 32.915 -0.415 RESID 51 (E): N 123.400 122.604 0.796 RESID 51 (E): HA 4.000 4.003 -0.003 RESID 51 (E): C 178.500 178.680 -0.180 RESID 51 (E): CA 59.500 59.431 0.069 RESID 51 (E): CB 29.300 29.235 0.065 RESID 51 (E): H 8.890 8.685 0.205 RESID 52 (Q): N 115.200 118.557 -3.357 RESID 52 (Q): HA 4.100 4.034 0.066 RESID 52 (Q): C 177.300 178.150 -0.850 RESID 52 (Q): CA 58.600 58.619 -0.019 RESID 52 (Q): CB 27.700 28.133 -0.433 RESID 52 (Q): H 8.910 8.121 0.789 RESID 53 (V): N 114.900 120.829 -5.929 RESID 53 (V): HA 4.120 3.450 0.670 RESID 53 (V): C 176.100 177.650 -1.550 RESID 53 (V): CA 62.100 66.611 -4.511 RESID 53 (V): CB 31.900 30.968 0.932 RESID 53 (V): H 7.080 7.759 -0.679 RESID 54 (R): N 121.500 120.162 1.338 RESID 54 (R): HA 3.620 3.916 -0.296 RESID 54 (R): C 177.100 179.019 -1.919 RESID 54 (R): CA 60.400 59.622 0.778 RESID 54 (R): CB 29.700 29.915 -0.215 RESID 54 (R): H 7.510 8.004 -0.494 RESID 55 (K): N 116.800 118.298 -1.498 RESID 55 (K): HA 3.890 4.022 -0.132 RESID 55 (K): C 176.000 179.756 -3.756 RESID 55 (K): CA 59.600 59.728 -0.128 RESID 55 (K): CB 31.800 32.340 -0.540 RESID 55 (K): H 8.170 7.363 0.807 RESID 56 (E): N 120.200 119.881 0.319 RESID 56 (E): HA 4.050 3.999 0.051 RESID 56 (E): CA 59.100 58.924 0.176 RESID 56 (E): CB 29.200 29.488 -0.288 RESID 56 (E): H 7.600 7.640 -0.040 RESID 57 (L): N 120.200 120.291 -0.091 RESID 57 (L): HA 3.970 4.014 -0.044 RESID 57 (L): C 178.300 179.476 -1.176 RESID 57 (L): CA 57.700 57.833 -0.133 RESID 57 (L): CB 42.000 41.062 0.938 RESID 57 (L): H 7.980 8.348 -0.368 RESID 58 (A): N 120.600 121.799 -1.199 RESID 58 (A): HA 3.400 3.727 -0.327 RESID 58 (A): C 178.600 179.696 -1.096 RESID 58 (A): CA 55.200 54.662 0.538 RESID 58 (A): CB 17.600 17.900 -0.300 RESID 58 (A): H 7.820 7.988 -0.168 RESID 59 (K): N 116.600 117.685 -1.085 RESID 59 (K): HA 3.990 4.055 -0.065 RESID 59 (K): C 179.900 178.291 1.609 RESID 59 (K): CA 59.400 59.109 0.291 RESID 59 (K): CB 32.000 31.900 0.100 RESID 59 (K): H 7.630 7.483 0.147 RESID 60 (E): N 120.700 118.929 1.771 RESID 60 (E): HA 4.390 4.058 0.332 RESID 60 (E): C 178.100 178.381 -0.281 RESID 60 (E): CA 58.100 59.576 -1.476 RESID 60 (E): CB 28.800 29.208 -0.408 RESID 60 (E): H 7.950 8.176 -0.226 RESID 61 (A): N 122.400 122.116 0.284 RESID 61 (A): HA 4.160 4.368 -0.208 RESID 61 (A): C 179.100 180.274 -1.174 RESID 61 (A): CA 56.000 55.003 0.997 RESID 61 (A): CB 17.300 18.535 -1.235 RESID 61 (A): H 8.300 7.941 0.359 RESID 62 (E): N 115.600 117.867 -2.267 RESID 62 (E): HA 4.040 4.096 -0.056 RESID 62 (E): C 179.200 179.221 -0.021 RESID 62 (E): CA 59.200 59.676 -0.476 RESID 62 (E): CB 29.300 29.508 -0.208 RESID 62 (E): H 8.100 8.212 -0.112 RESID 63 (R): N 122.800 120.522 2.278 RESID 63 (R): HA 4.040 4.123 -0.083 RESID 63 (R): C 179.100 178.927 0.173 RESID 63 (R): CA 59.600 59.039 0.561 RESID 63 (R): CB 29.800 29.749 0.051 RESID 63 (R): H 8.250 7.374 0.876 RESID 64 (L): N 120.800 120.136 0.664 RESID 64 (L): HA 3.870 4.128 -0.258 RESID 64 (L): C 178.200 179.362 -1.162 RESID 64 (L): CA 57.500 58.118 -0.618 RESID 64 (L): CB 42.300 41.703 0.597 RESID 64 (L): H 8.460 8.455 0.005 RESID 65 (A): N 120.200 121.592 -1.392 RESID 65 (A): HA 4.050 4.362 -0.312 RESID 65 (A): C 179.500 180.096 -0.596 RESID 65 (A): CA 55.200 56.026 -0.826 RESID 65 (A): CB 17.900 18.487 -0.587 RESID 65 (A): H 8.190 8.444 -0.254 RESID 66 (K): N 116.500 117.461 -0.961 RESID 66 (K): HA 4.190 4.100 0.090 RESID 66 (K): C 178.800 179.802 -1.002 RESID 66 (K): CA 58.900 59.523 -0.623 RESID 66 (K): CB 32.300 32.221 0.079 RESID 66 (K): H 7.700 8.072 -0.372 RESID 67 (E): N 120.200 121.041 -0.841 RESID 67 (E): HA 3.840 3.923 -0.083 RESID 67 (E): C 178.000 178.048 -0.048 RESID 67 (E): CA 59.100 59.334 -0.234 RESID 67 (E): CB 29.300 29.300 0.000 RESID 67 (E): H 8.270 8.159 0.111 RESID 68 (F): N 113.400 116.662 -3.262 RESID 68 (F): HA 4.760 4.591 0.169 RESID 68 (F): C 174.400 174.885 -0.485 RESID 68 (F): CA 56.300 57.831 -1.531 RESID 68 (F): CB 39.400 39.694 -0.294 RESID 68 (F): H 7.800 7.309 0.491 RESID 69 (N): N 118.200 117.748 0.452 RESID 69 (N): HA 4.510 4.370 0.140 RESID 69 (N): CA 54.200 54.306 -0.106 RESID 69 (N): CB 37.000 37.611 -0.611 RESID 69 (N): H 7.950 8.049 -0.099 RESID 70 (I): N 113.900 114.644 -0.744 RESID 70 (I): HA 4.950 4.773 0.177 RESID 70 (I): CA 59.800 59.300 0.500 RESID 70 (I): CB 40.000 40.708 -0.708 RESID 70 (I): H 8.480 8.013 0.467 RESID 71 (T): N 113.600 113.018 0.582 RESID 71 (T): HA 4.820 5.073 -0.253 RESID 71 (T): C 173.500 173.605 -0.105 RESID 71 (T): CA 61.500 60.355 1.145 RESID 71 (T): CB 71.200 70.528 0.672 RESID 71 (T): H 8.520 8.633 -0.113 RESID 72 (V): N 122.600 122.437 0.163 RESID 72 (V): HA 5.330 4.929 0.401 RESID 72 (V): C 173.200 174.157 -0.957 RESID 72 (V): CA 59.200 59.865 -0.665 RESID 72 (V): CB 35.800 34.346 1.454 RESID 72 (V): H 8.720 8.836 -0.116 RESID 73 (T): N 119.300 121.309 -2.009 RESID 73 (T): HA 4.410 5.155 -0.745 RESID 73 (T): CA 60.100 59.546 0.554 RESID 73 (T): CB 71.800 71.097 0.703 RESID 73 (T): H 8.430 8.759 -0.329 RESID 74 (Y): N 118.100 119.023 -0.923 RESID 74 (Y): HA 5.530 5.867 -0.337 RESID 74 (Y): CA 55.900 55.945 -0.045 RESID 74 (Y): CB 41.600 41.900 -0.300 RESID 74 (Y): H 8.120 8.479 -0.359 RESID 75 (T): N 115.000 115.499 -0.499 RESID 75 (T): HA 4.590 5.144 -0.554 RESID 75 (T): CA 60.700 61.541 -0.841 RESID 75 (T): CB 71.700 71.879 -0.179 RESID 75 (T): H 8.810 9.115 -0.305 RESID 76 (I): N 124.400 128.417 -4.017 RESID 76 (I): HA 4.800 4.781 0.019 RESID 76 (I): C 175.300 175.470 -0.170 RESID 76 (I): CA 59.900 60.391 -0.491 RESID 76 (I): CB 39.500 38.554 0.946 RESID 76 (I): H 8.650 9.034 -0.384 RESID 77 (R): N 125.900 125.920 -0.020 RESID 77 (R): HA 4.570 5.298 -0.728 RESID 77 (R): CA 55.100 54.891 0.209 RESID 77 (R): CB 32.500 32.888 -0.388 RESID 77 (R): H 8.680 8.798 -0.118 RESID 78 (L): N 124.400 123.597 0.803 RESID 78 (L): HA 4.320 5.095 -0.775 RESID 78 (L): C 177.000 175.082 1.918 RESID 78 (L): CA 55.200 53.643 1.557 RESID 78 (L): CB 42.200 46.201 -4.001 RESID 78 (L): H 8.500 8.954 -0.454 RESID 79 (E): N 121.300 124.812 -3.512 RESID 79 (E): HA 4.150 4.447 -0.297 RESID 79 (E): C 173.700 175.917 -2.217 RESID 79 (E): CA 55.400 56.013 -0.613 RESID 79 (E): CB 30.100 28.798 1.302 RESID 79 (E): H 8.310 8.565 -0.255 RESID 80 (H): N 125.300 120.671 4.629 RESID 80 (H): HA 4.580 5.111 -0.531 RESID 80 (H): CA 57.100 54.534 2.566 RESID 80 (H): CB 30.300 31.116 -0.816 RESID 80 (H): H 8.090 7.760 0.330 N HA C CA CB H RESID 2 (E): 0.547 -0.311 -0.783 -0.534 -1.236 0.547 RESID 3 (M): 0.333 0.227 -1.636 0.175 1.322 0.333 RESID 4 (D): 0.024 0.523 -0.261 -1.386 -0.035 0.024 RESID 5 (I): 0.327 -0.601 -1.812 1.118 0.042 0.327 RESID 6 (R): -0.195 -0.159 0.227 -0.188 0.146 -0.195 RESID 7 (F): 0.609 0.649 -0.098 -1.912 2.253 0.609 RESID 8 (R): -0.566 0.292 0.070 -0.170 0.426 -0.566 RESID 9 (G): 0.663 9999.999 0.146 -0.689 9999.999 0.663 RESID 10 (D): -0.404 -0.360 0.962 0.331 -0.422 -0.404 RESID 11 (D): -0.860 -0.324 -0.199 -1.465 -3.238 -0.860 RESID 12 (L): 0.070 -0.264 0.351 0.612 -0.686 0.070 RESID 13 (E): -0.024 0.010 -0.562 -0.123 0.073 -0.024 RESID 14 (A): -0.177 0.946 0.228 0.305 0.944 -0.177 RESID 15 (F): -0.789 -0.110 0.093 -3.306 -1.829 -0.789 RESID 16 (E): -0.064 0.141 0.012 0.332 0.254 -0.064 RESID 17 (K): -0.450 -0.188 0.165 0.179 -0.033 -0.450 RESID 18 (A): 0.388 -0.024 -0.549 0.032 -0.270 0.388 RESID 19 (L): 0.937 -0.185 -0.164 0.971 0.531 0.937 RESID 20 (K): -0.351 -0.030 0.780 0.253 0.248 -0.351 RESID 21 (E): -0.329 0.262 -1.106 -0.829 -0.206 -0.329 RESID 22 (M): 0.479 0.193 -0.259 -1.557 -1.829 0.479 RESID 23 (I): 0.603 -0.083 -0.336 1.250 0.251 0.603 RESID 24 (R): -0.558 0.075 0.508 -0.087 0.208 -0.558 RESID 25 (Q): 0.194 -0.114 -0.937 -0.851 -0.620 0.194 RESID 26 (A): -0.198 -0.505 -0.503 -1.243 -0.105 -0.198 RESID 27 (R): -0.321 -0.082 -0.348 -1.415 -0.112 -0.321 RESID 28 (K): -1.079 -0.032 0.119 0.347 1.118 -1.079 RESID 29 (F): -0.600 0.320 -0.884 -1.677 -0.042 -0.600 RESID 30 (A): -0.215 0.104 -0.290 -0.724 -0.859 -0.215 RESID 31 (G): -0.499 9999.999 0.277 -0.493 9999.999 -0.499 RESID 32 (T): -0.891 -0.181 -1.012 -1.236 1.124 -0.891 RESID 33 (V): -0.475 0.262 0.730 -0.100 0.966 -0.475 RESID 34 (T): -0.029 -0.531 9999.999 0.594 0.097 -0.029 RESID 35 (Y): -0.225 -0.621 1.028 0.795 -0.481 -0.225 RESID 36 (T): -0.276 -0.619 9999.999 -0.354 -0.105 -0.276 RESID 37 (L): -0.048 0.275 0.067 -0.080 2.395 -0.048 RESID 38 (D): -0.173 -0.115 9999.999 0.557 0.636 -0.173 RESID 39 (G): -0.210 9999.999 -0.778 0.098 9999.999 -0.210 RESID 40 (N): 0.047 0.264 -1.293 -0.228 -0.349 0.047 RESID 41 (D): 0.292 -0.028 -0.155 0.790 -0.193 0.292 RESID 42 (L): -0.574 -0.136 -1.862 -0.614 -0.790 -0.574 RESID 43 (E): -0.053 0.137 -1.040 -1.764 1.680 -0.053 RESID 44 (I): 0.400 -0.351 -0.631 -0.560 0.268 0.400 RESID 45 (R): -0.346 -0.375 0.747 0.488 -1.562 -0.346 RESID 46 (I): 0.444 0.108 0.520 -0.112 0.790 0.444 RESID 47 (T): 0.031 0.190 -0.909 -1.084 -0.653 0.031 RESID 48 (G): -0.345 9999.999 0.463 0.907 9999.999 -0.345 RESID 49 (V): 0.506 -0.004 9999.999 -1.906 0.378 0.506 RESID 50 (P): 9999.999 -0.025 -0.228 -0.549 -0.415 9999.999 RESID 51 (E): 0.205 -0.003 -0.180 0.069 0.065 0.205 RESID 52 (Q): 0.789 0.066 -0.850 -0.019 -0.433 0.789 RESID 53 (V): -0.679 0.670 -1.550 -4.511 0.932 -0.679 RESID 54 (R): -0.494 -0.296 -1.919 0.778 -0.215 -0.494 RESID 55 (K): 0.807 -0.132 -3.756 -0.128 -0.540 0.807 RESID 56 (E): -0.040 0.051 9999.999 0.176 -0.288 -0.040 RESID 57 (L): -0.368 -0.044 -1.176 -0.133 0.938 -0.368 RESID 58 (A): -0.168 -0.327 -1.096 0.538 -0.300 -0.168 RESID 59 (K): 0.147 -0.065 1.609 0.291 0.100 0.147 RESID 60 (E): -0.226 0.332 -0.281 -1.476 -0.408 -0.226 RESID 61 (A): 0.359 -0.208 -1.174 0.997 -1.235 0.359 RESID 62 (E): -0.112 -0.056 -0.021 -0.476 -0.208 -0.112 RESID 63 (R): 0.876 -0.083 0.173 0.561 0.051 0.876 RESID 64 (L): 0.005 -0.258 -1.162 -0.618 0.597 0.005 RESID 65 (A): -0.254 -0.312 -0.596 -0.826 -0.587 -0.254 RESID 66 (K): -0.372 0.090 -1.002 -0.623 0.079 -0.372 RESID 67 (E): 0.111 -0.083 -0.048 -0.234 0.000 0.111 RESID 68 (F): 0.491 0.169 -0.485 -1.531 -0.294 0.491 RESID 69 (N): -0.099 0.140 9999.999 -0.106 -0.611 -0.099 RESID 70 (I): 0.467 0.177 9999.999 0.500 -0.708 0.467 RESID 71 (T): -0.113 -0.253 -0.105 1.145 0.672 -0.113 RESID 72 (V): -0.116 0.401 -0.957 -0.665 1.454 -0.116 RESID 73 (T): -0.329 -0.745 9999.999 0.554 0.703 -0.329 RESID 74 (Y): -0.359 -0.337 9999.999 -0.045 -0.300 -0.359 RESID 75 (T): -0.305 -0.554 9999.999 -0.841 -0.179 -0.305 RESID 76 (I): -0.384 0.019 -0.170 -0.491 0.946 -0.384 RESID 77 (R): -0.118 -0.728 9999.999 0.209 -0.388 -0.118 RESID 78 (L): -0.454 -0.775 1.918 1.557 -4.001 -0.454 RESID 79 (E): -0.255 -0.297 -2.217 -0.613 1.302 -0.255 RESID 80 (H): 0.330 -0.531 9999.999 2.566 -0.816 0.330 Std.dev. of prediction error for N: 2.20714 ppm Average of prediction error for N: 0.757513 (> 3*2.20714/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.33511 ppm RMS(OBS, PRED) for HA (n=83): 0.335699 ppm Std.dev. of prediction error for C: 0.910242 ppm Average of prediction error for C: 0.39085 (> 3*0.910242/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 0.991776 ppm RMS(OBS, PRED) for CA (n=79): 1.07685 ppm RMS(OBS, PRED) for CB (n=75): 1.00566 ppm RMS(OBS, PRED) for H (n=78): 0.439385 ppm ############################################################################ For conformer 3: Atom Original SPARTA Difference RESID 2 (E): N 121.100 126.735 -5.635 RESID 2 (E): HA 5.260 5.349 -0.089 RESID 2 (E): C 174.300 175.525 -1.225 RESID 2 (E): CA 54.300 55.015 -0.715 RESID 2 (E): CB 32.400 32.742 -0.342 RESID 2 (E): H 8.720 8.996 -0.276 RESID 3 (M): N 122.600 119.893 2.707 RESID 3 (M): HA 5.120 5.360 -0.240 RESID 3 (M): C 172.600 173.911 -1.311 RESID 3 (M): CA 54.600 53.811 0.789 RESID 3 (M): CB 37.000 35.184 1.816 RESID 3 (M): H 8.990 8.695 0.295 RESID 4 (D): N 126.300 124.299 2.001 RESID 4 (D): HA 5.650 5.208 0.442 RESID 4 (D): C 175.000 175.337 -0.337 RESID 4 (D): CA 52.600 53.906 -1.306 RESID 4 (D): CB 41.800 42.278 -0.478 RESID 4 (D): H 8.810 8.704 0.106 RESID 5 (I): N 124.600 124.145 0.455 RESID 5 (I): HA 4.470 4.666 -0.196 RESID 5 (I): C 173.600 174.767 -1.167 RESID 5 (I): CA 60.500 60.588 -0.088 RESID 5 (I): CB 41.100 40.525 0.575 RESID 5 (I): H 9.520 9.090 0.430 RESID 6 (R): N 127.500 127.567 -0.067 RESID 6 (R): HA 5.410 5.198 0.212 RESID 6 (R): C 175.300 175.106 0.194 RESID 6 (R): CA 54.400 54.844 -0.444 RESID 6 (R): CB 32.500 31.813 0.687 RESID 6 (R): H 8.970 9.309 -0.339 RESID 7 (F): N 125.400 122.575 2.825 RESID 7 (F): HA 5.720 4.982 0.738 RESID 7 (F): C 174.800 174.558 0.242 RESID 7 (F): CA 56.000 56.720 -0.720 RESID 7 (F): CB 42.300 41.004 1.296 RESID 7 (F): H 9.530 9.193 0.337 RESID 8 (R): N 121.100 124.452 -3.352 RESID 8 (R): HA 5.700 5.314 0.386 RESID 8 (R): C 175.400 175.028 0.372 RESID 8 (R): CA 54.500 55.042 -0.542 RESID 8 (R): CB 33.800 34.057 -0.257 RESID 8 (R): H 8.770 9.191 -0.421 RESID 9 (G): N 111.500 111.771 -0.271 RESID 9 (G): C 171.200 171.416 -0.216 RESID 9 (G): CA 45.200 45.573 -0.373 RESID 9 (G): H 8.630 8.440 0.190 RESID 10 (D): N 117.300 121.344 -4.044 RESID 10 (D): HA 4.710 5.017 -0.307 RESID 10 (D): C 175.300 174.806 0.494 RESID 10 (D): CA 53.400 53.396 0.004 RESID 10 (D): CB 41.400 39.396 2.004 RESID 10 (D): H 8.230 8.564 -0.334 RESID 11 (D): N 119.000 124.335 -5.335 RESID 11 (D): HA 4.690 5.095 -0.405 RESID 11 (D): C 175.500 175.261 0.239 RESID 11 (D): CA 52.600 53.662 -1.062 RESID 11 (D): CB 41.500 43.633 -2.133 RESID 11 (D): H 7.400 7.815 -0.415 RESID 12 (L): N 125.800 123.981 1.819 RESID 12 (L): HA 3.850 4.383 -0.533 RESID 12 (L): C 179.100 178.756 0.344 RESID 12 (L): CA 57.800 56.376 1.424 RESID 12 (L): CB 41.700 43.992 -2.292 RESID 12 (L): H 8.520 8.369 0.151 RESID 13 (E): N 119.800 118.770 1.030 RESID 13 (E): HA 3.980 4.030 -0.050 RESID 13 (E): C 178.600 179.488 -0.888 RESID 13 (E): CA 59.300 59.294 0.006 RESID 13 (E): CB 29.100 28.917 0.183 RESID 13 (E): H 8.140 8.079 0.061 RESID 14 (A): N 122.200 122.530 -0.330 RESID 14 (A): HA 3.380 3.386 -0.006 RESID 14 (A): C 179.300 179.196 0.104 RESID 14 (A): CA 54.400 54.312 0.088 RESID 14 (A): CB 18.700 17.394 1.306 RESID 14 (A): H 7.460 7.842 -0.382 RESID 15 (F): N 115.400 119.986 -4.586 RESID 15 (F): HA 3.850 3.945 -0.095 RESID 15 (F): C 177.000 177.360 -0.360 RESID 15 (F): CA 57.700 61.220 -3.520 RESID 15 (F): CB 37.500 39.501 -2.001 RESID 15 (F): H 7.380 8.019 -0.639 RESID 16 (E): N 118.800 118.058 0.742 RESID 16 (E): HA 3.660 3.809 -0.149 RESID 16 (E): C 178.700 178.876 -0.176 RESID 16 (E): CA 59.800 59.270 0.530 RESID 16 (E): CB 29.100 29.155 -0.055 RESID 16 (E): H 7.990 8.433 -0.443 RESID 17 (K): N 118.200 119.563 -1.363 RESID 17 (K): HA 3.780 3.985 -0.205 RESID 17 (K): C 179.000 179.085 -0.085 RESID 17 (K): CA 59.600 59.540 0.060 RESID 17 (K): CB 32.400 32.546 -0.146 RESID 17 (K): H 7.550 8.110 -0.560 RESID 18 (A): N 122.400 121.589 0.811 RESID 18 (A): HA 3.890 3.787 0.103 RESID 18 (A): C 178.900 179.778 -0.878 RESID 18 (A): CA 54.800 54.695 0.105 RESID 18 (A): CB 17.100 17.757 -0.657 RESID 18 (A): H 8.060 7.559 0.501 RESID 19 (L): N 118.700 119.239 -0.539 RESID 19 (L): HA 3.690 3.885 -0.195 RESID 19 (L): C 177.700 178.121 -0.421 RESID 19 (L): CA 57.900 57.482 0.418 RESID 19 (L): CB 41.700 41.387 0.313 RESID 19 (L): H 8.280 7.414 0.866 RESID 20 (K): N 116.600 118.595 -1.995 RESID 20 (K): HA 3.780 3.845 -0.065 RESID 20 (K): C 179.700 178.825 0.875 RESID 20 (K): CA 60.000 59.738 0.262 RESID 20 (K): CB 32.400 32.165 0.235 RESID 20 (K): H 7.760 8.231 -0.471 RESID 21 (E): N 118.700 118.986 -0.286 RESID 21 (E): HA 4.300 4.008 0.292 RESID 21 (E): C 178.500 179.726 -1.226 RESID 21 (E): CA 58.400 59.448 -1.048 RESID 21 (E): CB 29.100 29.391 -0.291 RESID 21 (E): H 7.750 7.760 -0.010 RESID 22 (M): N 119.100 119.240 -0.140 RESID 22 (M): HA 4.390 4.145 0.245 RESID 22 (M): C 178.800 178.894 -0.094 RESID 22 (M): CA 57.300 58.790 -1.490 RESID 22 (M): CB 31.200 32.921 -1.721 RESID 22 (M): H 8.300 7.821 0.479 RESID 23 (I): N 120.200 119.353 0.847 RESID 23 (I): HA 3.550 3.603 -0.053 RESID 23 (I): C 177.600 177.919 -0.319 RESID 23 (I): CA 66.100 64.856 1.244 RESID 23 (I): CB 37.700 37.571 0.129 RESID 23 (I): H 8.460 7.987 0.473 RESID 24 (R): N 120.200 120.596 -0.396 RESID 24 (R): HA 3.890 3.840 0.050 RESID 24 (R): C 179.400 178.337 1.063 RESID 24 (R): CA 59.900 59.662 0.238 RESID 24 (R): CB 30.200 29.696 0.504 RESID 24 (R): H 7.720 8.279 -0.559 RESID 25 (Q): N 117.100 118.334 -1.234 RESID 25 (Q): HA 3.930 4.022 -0.092 RESID 25 (Q): C 177.600 178.442 -0.842 RESID 25 (Q): CA 58.000 58.578 -0.578 RESID 25 (Q): CB 27.800 28.739 -0.939 RESID 25 (Q): H 8.190 7.943 0.247 RESID 26 (A): N 120.300 122.506 -2.206 RESID 26 (A): HA 3.690 4.221 -0.531 RESID 26 (A): C 179.400 179.748 -0.348 RESID 26 (A): CA 54.200 55.159 -0.959 RESID 26 (A): CB 18.300 18.383 -0.083 RESID 26 (A): H 8.240 8.569 -0.329 RESID 27 (R): N 117.500 116.915 0.585 RESID 27 (R): HA 4.070 4.093 -0.023 RESID 27 (R): C 178.900 178.555 0.345 RESID 27 (R): CA 58.500 58.904 -0.404 RESID 27 (R): CB 29.700 29.652 0.048 RESID 27 (R): H 8.080 8.378 -0.298 RESID 28 (K): N 119.100 119.842 -0.742 RESID 28 (K): HA 4.000 3.774 0.226 RESID 28 (K): C 176.900 175.684 1.216 RESID 28 (K): CA 58.600 58.900 -0.300 RESID 28 (K): CB 32.100 32.016 0.084 RESID 28 (K): H 7.520 7.666 -0.146 RESID 29 (F): N 114.500 116.289 -1.789 RESID 29 (F): HA 4.930 4.866 0.064 RESID 29 (F): C 173.600 176.211 -2.611 RESID 29 (F): CA 55.800 57.320 -1.520 RESID 29 (F): CB 39.000 41.796 -2.796 RESID 29 (F): H 7.010 7.986 -0.976 RESID 30 (A): N 121.600 123.030 -1.430 RESID 30 (A): HA 4.130 4.473 -0.343 RESID 30 (A): C 176.700 177.674 -0.974 RESID 30 (A): CA 52.900 52.683 0.217 RESID 30 (A): CB 17.000 18.939 -1.939 RESID 30 (A): H 7.830 8.525 -0.695 RESID 31 (G): N 105.400 106.979 -1.579 RESID 31 (G): C 173.100 172.989 0.111 RESID 31 (G): CA 45.100 45.610 -0.510 RESID 31 (G): H 7.950 8.077 -0.127 RESID 32 (T): N 115.700 122.051 -6.351 RESID 32 (T): HA 4.580 4.660 -0.080 RESID 32 (T): C 173.100 174.168 -1.068 RESID 32 (T): CA 61.900 63.203 -1.303 RESID 32 (T): CB 70.500 70.052 0.448 RESID 32 (T): H 8.220 8.832 -0.612 RESID 33 (V): N 125.300 126.987 -1.687 RESID 33 (V): HA 5.150 4.878 0.272 RESID 33 (V): C 175.300 174.727 0.573 RESID 33 (V): CA 60.800 60.654 0.146 RESID 33 (V): CB 34.300 33.416 0.884 RESID 33 (V): H 8.610 8.847 -0.237 RESID 34 (T): N 120.200 122.045 -1.845 RESID 34 (T): HA 4.670 5.355 -0.685 RESID 34 (T): CA 60.200 59.017 1.183 RESID 34 (T): CB 71.600 72.398 -0.798 RESID 34 (T): H 8.890 9.059 -0.169 RESID 35 (Y): N 118.100 120.645 -2.545 RESID 35 (Y): HA 5.720 6.091 -0.371 RESID 35 (Y): C 174.400 173.135 1.265 RESID 35 (Y): CA 56.200 55.948 0.252 RESID 35 (Y): CB 41.800 42.222 -0.422 RESID 35 (Y): H 8.360 8.937 -0.577 RESID 36 (T): N 115.200 113.398 1.802 RESID 36 (T): HA 4.400 5.022 -0.622 RESID 36 (T): CA 60.200 60.466 -0.266 RESID 36 (T): CB 71.800 71.862 -0.062 RESID 36 (T): H 9.020 9.074 -0.054 RESID 37 (L): N 129.300 126.016 3.284 RESID 37 (L): HA 5.020 4.860 0.160 RESID 37 (L): C 174.900 175.364 -0.464 RESID 37 (L): CA 54.400 54.407 -0.007 RESID 37 (L): CB 43.800 43.087 0.713 RESID 37 (L): H 8.850 8.892 -0.042 RESID 38 (D): N 127.200 124.739 2.461 RESID 38 (D): HA 4.850 4.952 -0.102 RESID 38 (D): CA 53.000 52.546 0.454 RESID 38 (D): CB 42.300 41.873 0.427 RESID 38 (D): H 8.740 8.825 -0.085 RESID 39 (G): N 114.000 115.856 -1.856 RESID 39 (G): C 174.000 174.376 -0.376 RESID 39 (G): CA 47.400 47.361 0.039 RESID 39 (G): H 8.700 8.939 -0.239 RESID 40 (N): N 124.400 119.343 5.057 RESID 40 (N): HA 5.070 4.944 0.126 RESID 40 (N): C 173.100 174.181 -1.081 RESID 40 (N): CA 53.200 52.310 0.890 RESID 40 (N): CB 39.300 39.599 -0.299 RESID 40 (N): H 8.740 8.592 0.148 RESID 41 (D): N 118.500 117.556 0.944 RESID 41 (D): HA 5.410 5.399 0.011 RESID 41 (D): C 173.600 173.865 -0.265 RESID 41 (D): CA 53.700 52.321 1.379 RESID 41 (D): CB 43.800 44.473 -0.673 RESID 41 (D): H 7.980 7.606 0.374 RESID 42 (L): N 125.100 123.805 1.295 RESID 42 (L): HA 4.960 5.182 -0.222 RESID 42 (L): C 173.600 175.190 -1.590 RESID 42 (L): CA 53.400 53.811 -0.411 RESID 42 (L): CB 43.700 44.552 -0.852 RESID 42 (L): H 8.520 8.976 -0.456 RESID 43 (E): N 127.800 126.330 1.470 RESID 43 (E): HA 5.280 4.732 0.548 RESID 43 (E): C 174.900 175.367 -0.467 RESID 43 (E): CA 54.500 55.998 -1.498 RESID 43 (E): CB 32.000 30.303 1.697 RESID 43 (E): H 8.990 9.328 -0.338 RESID 44 (I): N 126.300 127.053 -0.753 RESID 44 (I): HA 4.760 4.802 -0.042 RESID 44 (I): C 173.800 174.443 -0.643 RESID 44 (I): CA 60.000 60.550 -0.550 RESID 44 (I): CB 41.200 38.463 2.737 RESID 44 (I): H 9.590 9.425 0.165 RESID 45 (R): N 127.800 128.977 -1.177 RESID 45 (R): HA 5.250 5.433 -0.183 RESID 45 (R): C 175.300 174.682 0.618 RESID 45 (R): CA 55.000 54.620 0.380 RESID 45 (R): CB 31.700 33.439 -1.739 RESID 45 (R): H 9.130 9.516 -0.386 RESID 46 (I): N 125.800 128.210 -2.410 RESID 46 (I): HA 5.150 5.131 0.019 RESID 46 (I): C 175.600 174.928 0.672 RESID 46 (I): CA 60.100 60.102 -0.002 RESID 46 (I): CB 39.900 40.226 -0.326 RESID 46 (I): H 9.180 9.013 0.167 RESID 47 (T): N 118.800 120.706 -1.906 RESID 47 (T): HA 5.010 4.739 0.271 RESID 47 (T): C 174.300 174.977 -0.677 RESID 47 (T): CA 60.100 61.320 -1.220 RESID 47 (T): CB 70.900 71.518 -0.618 RESID 47 (T): H 9.020 9.051 -0.031 RESID 48 (G): N 109.000 114.320 -5.320 RESID 48 (G): C 174.700 174.242 0.458 RESID 48 (G): CA 46.200 46.980 -0.780 RESID 48 (G): H 8.350 8.598 -0.248 RESID 49 (V): N 114.200 116.858 -2.658 RESID 49 (V): HA 4.260 4.405 -0.145 RESID 49 (V): CA 58.200 59.480 -1.280 RESID 49 (V): CB 32.500 32.552 -0.052 RESID 49 (V): H 7.760 7.182 0.578 RESID 50 (P): HA 4.580 4.434 0.146 RESID 50 (P): C 177.200 177.477 -0.277 RESID 50 (P): CA 61.800 63.148 -1.348 RESID 50 (P): CB 32.500 31.575 0.925 RESID 51 (E): N 123.400 123.988 -0.588 RESID 51 (E): HA 4.000 4.028 -0.028 RESID 51 (E): C 178.500 178.447 0.053 RESID 51 (E): CA 59.500 59.181 0.319 RESID 51 (E): CB 29.300 28.938 0.362 RESID 51 (E): H 8.890 8.612 0.278 RESID 52 (Q): N 115.200 118.935 -3.735 RESID 52 (Q): HA 4.100 4.071 0.029 RESID 52 (Q): C 177.300 178.246 -0.946 RESID 52 (Q): CA 58.600 58.743 -0.143 RESID 52 (Q): CB 27.700 28.251 -0.551 RESID 52 (Q): H 8.910 8.126 0.784 RESID 53 (V): N 114.900 121.084 -6.184 RESID 53 (V): HA 4.120 3.572 0.548 RESID 53 (V): C 176.100 177.581 -1.481 RESID 53 (V): CA 62.100 66.613 -4.513 RESID 53 (V): CB 31.900 31.195 0.705 RESID 53 (V): H 7.080 7.839 -0.759 RESID 54 (R): N 121.500 120.625 0.875 RESID 54 (R): HA 3.620 3.900 -0.280 RESID 54 (R): C 177.100 178.138 -1.038 RESID 54 (R): CA 60.400 59.205 1.195 RESID 54 (R): CB 29.700 29.960 -0.260 RESID 54 (R): H 7.510 7.968 -0.458 RESID 55 (K): N 116.800 117.649 -0.849 RESID 55 (K): HA 3.890 4.046 -0.156 RESID 55 (K): C 176.000 178.809 -2.809 RESID 55 (K): CA 59.600 59.354 0.246 RESID 55 (K): CB 31.800 32.209 -0.409 RESID 55 (K): H 8.170 7.840 0.330 RESID 56 (E): N 120.200 119.558 0.642 RESID 56 (E): HA 4.050 4.080 -0.030 RESID 56 (E): CA 59.100 59.232 -0.132 RESID 56 (E): CB 29.200 29.155 0.045 RESID 56 (E): H 7.600 7.742 -0.142 RESID 57 (L): N 120.200 121.095 -0.895 RESID 57 (L): HA 3.970 4.018 -0.048 RESID 57 (L): C 178.300 178.616 -0.316 RESID 57 (L): CA 57.700 57.702 -0.002 RESID 57 (L): CB 42.000 41.824 0.176 RESID 57 (L): H 7.980 7.854 0.126 RESID 58 (A): N 120.600 121.317 -0.717 RESID 58 (A): HA 3.400 3.809 -0.409 RESID 58 (A): C 178.600 178.992 -0.392 RESID 58 (A): CA 55.200 55.070 0.130 RESID 58 (A): CB 17.600 17.786 -0.186 RESID 58 (A): H 7.820 8.612 -0.792 RESID 59 (K): N 116.600 118.553 -1.953 RESID 59 (K): HA 3.990 3.891 0.099 RESID 59 (K): C 179.900 178.403 1.497 RESID 59 (K): CA 59.400 59.831 -0.431 RESID 59 (K): CB 32.000 32.583 -0.583 RESID 59 (K): H 7.630 7.855 -0.225 RESID 60 (E): N 120.700 118.913 1.787 RESID 60 (E): HA 4.390 4.039 0.351 RESID 60 (E): C 178.100 178.311 -0.211 RESID 60 (E): CA 58.100 59.595 -1.495 RESID 60 (E): CB 28.800 29.167 -0.367 RESID 60 (E): H 7.950 8.639 -0.689 RESID 61 (A): N 122.400 122.209 0.191 RESID 61 (A): HA 4.160 4.399 -0.239 RESID 61 (A): C 179.100 180.367 -1.267 RESID 61 (A): CA 56.000 55.226 0.774 RESID 61 (A): CB 17.300 18.251 -0.951 RESID 61 (A): H 8.300 8.027 0.273 RESID 62 (E): N 115.600 117.732 -2.132 RESID 62 (E): HA 4.040 4.082 -0.042 RESID 62 (E): C 179.200 179.397 -0.197 RESID 62 (E): CA 59.200 59.411 -0.211 RESID 62 (E): CB 29.300 29.137 0.163 RESID 62 (E): H 8.100 7.897 0.203 RESID 63 (R): N 122.800 120.845 1.955 RESID 63 (R): HA 4.040 4.231 -0.191 RESID 63 (R): C 179.100 179.036 0.064 RESID 63 (R): CA 59.600 58.383 1.217 RESID 63 (R): CB 29.800 29.872 -0.072 RESID 63 (R): H 8.250 7.935 0.315 RESID 64 (L): N 120.800 120.095 0.705 RESID 64 (L): HA 3.870 4.032 -0.162 RESID 64 (L): C 178.200 179.034 -0.834 RESID 64 (L): CA 57.500 57.959 -0.459 RESID 64 (L): CB 42.300 41.675 0.625 RESID 64 (L): H 8.460 8.794 -0.334 RESID 65 (A): N 120.200 121.952 -1.752 RESID 65 (A): HA 4.050 4.443 -0.393 RESID 65 (A): C 179.500 179.943 -0.443 RESID 65 (A): CA 55.200 55.848 -0.648 RESID 65 (A): CB 17.900 19.388 -1.488 RESID 65 (A): H 8.190 8.558 -0.368 RESID 66 (K): N 116.500 117.386 -0.886 RESID 66 (K): HA 4.190 4.099 0.091 RESID 66 (K): C 178.800 179.147 -0.347 RESID 66 (K): CA 58.900 59.592 -0.692 RESID 66 (K): CB 32.300 32.187 0.113 RESID 66 (K): H 7.700 8.332 -0.632 RESID 67 (E): N 120.200 119.356 0.844 RESID 67 (E): HA 3.840 3.908 -0.068 RESID 67 (E): C 178.000 177.674 0.326 RESID 67 (E): CA 59.100 59.065 0.035 RESID 67 (E): CB 29.300 29.441 -0.141 RESID 67 (E): H 8.270 8.069 0.201 RESID 68 (F): N 113.400 113.966 -0.566 RESID 68 (F): HA 4.760 4.591 0.169 RESID 68 (F): C 174.400 174.488 -0.088 RESID 68 (F): CA 56.300 57.576 -1.276 RESID 68 (F): CB 39.400 39.155 0.245 RESID 68 (F): H 7.800 7.413 0.387 RESID 69 (N): N 118.200 113.663 4.537 RESID 69 (N): HA 4.510 4.401 0.109 RESID 69 (N): CA 54.200 54.495 -0.295 RESID 69 (N): CB 37.000 37.058 -0.058 RESID 69 (N): H 7.950 7.925 0.025 RESID 70 (I): N 113.900 115.203 -1.303 RESID 70 (I): HA 4.950 4.551 0.399 RESID 70 (I): CA 59.800 59.264 0.536 RESID 70 (I): CB 40.000 39.846 0.154 RESID 70 (I): H 8.480 8.034 0.446 RESID 71 (T): N 113.600 118.111 -4.511 RESID 71 (T): HA 4.820 4.834 -0.014 RESID 71 (T): C 173.500 173.719 -0.219 RESID 71 (T): CA 61.500 62.146 -0.646 RESID 71 (T): CB 71.200 70.519 0.681 RESID 71 (T): H 8.520 8.777 -0.257 RESID 72 (V): N 122.600 125.363 -2.763 RESID 72 (V): HA 5.330 4.969 0.361 RESID 72 (V): C 173.200 173.997 -0.797 RESID 72 (V): CA 59.200 60.266 -1.066 RESID 72 (V): CB 35.800 34.567 1.233 RESID 72 (V): H 8.720 8.714 0.006 RESID 73 (T): N 119.300 121.208 -1.908 RESID 73 (T): HA 4.410 5.460 -1.050 RESID 73 (T): CA 60.100 60.666 -0.566 RESID 73 (T): CB 71.800 70.732 1.068 RESID 73 (T): H 8.430 8.919 -0.489 RESID 74 (Y): N 118.100 119.612 -1.512 RESID 74 (Y): HA 5.530 6.068 -0.538 RESID 74 (Y): CA 55.900 55.143 0.757 RESID 74 (Y): CB 41.600 42.043 -0.443 RESID 74 (Y): H 8.120 8.769 -0.649 RESID 75 (T): N 115.000 117.161 -2.161 RESID 75 (T): HA 4.590 4.910 -0.320 RESID 75 (T): CA 60.700 61.730 -1.030 RESID 75 (T): CB 71.700 69.593 2.107 RESID 75 (T): H 8.810 9.169 -0.359 RESID 76 (I): N 124.400 127.619 -3.219 RESID 76 (I): HA 4.800 4.891 -0.091 RESID 76 (I): C 175.300 175.236 0.064 RESID 76 (I): CA 59.900 60.681 -0.781 RESID 76 (I): CB 39.500 40.328 -0.828 RESID 76 (I): H 8.650 9.220 -0.570 RESID 77 (R): N 125.900 127.143 -1.243 RESID 77 (R): HA 4.570 4.900 -0.330 RESID 77 (R): CA 55.100 54.655 0.445 RESID 77 (R): CB 32.500 31.981 0.519 RESID 77 (R): H 8.680 8.958 -0.278 RESID 78 (L): N 124.400 125.259 -0.859 RESID 78 (L): HA 4.320 4.603 -0.283 RESID 78 (L): C 177.000 176.298 0.702 RESID 78 (L): CA 55.200 54.242 0.958 RESID 78 (L): CB 42.200 42.313 -0.113 RESID 78 (L): H 8.500 8.890 -0.390 RESID 79 (E): N 121.300 121.980 -0.680 RESID 79 (E): HA 4.150 4.298 -0.148 RESID 79 (E): C 173.700 176.417 -2.717 RESID 79 (E): CA 55.400 57.081 -1.681 RESID 79 (E): CB 30.100 30.673 -0.573 RESID 79 (E): H 8.310 8.577 -0.267 RESID 80 (H): N 125.300 122.459 2.841 RESID 80 (H): HA 4.580 4.742 -0.162 RESID 80 (H): CA 57.100 55.915 1.185 RESID 80 (H): CB 30.300 31.565 -1.265 RESID 80 (H): H 8.090 8.321 -0.231 N HA C CA CB H RESID 2 (E): -0.276 -0.089 -1.225 -0.715 -0.342 -0.276 RESID 3 (M): 0.295 -0.240 -1.311 0.789 1.816 0.295 RESID 4 (D): 0.106 0.442 -0.337 -1.306 -0.478 0.106 RESID 5 (I): 0.430 -0.196 -1.167 -0.088 0.575 0.430 RESID 6 (R): -0.339 0.212 0.194 -0.444 0.687 -0.339 RESID 7 (F): 0.337 0.738 0.242 -0.720 1.296 0.337 RESID 8 (R): -0.421 0.386 0.372 -0.542 -0.257 -0.421 RESID 9 (G): 0.190 9999.999 -0.216 -0.373 9999.999 0.190 RESID 10 (D): -0.334 -0.307 0.494 0.004 2.004 -0.334 RESID 11 (D): -0.415 -0.405 0.239 -1.062 -2.133 -0.415 RESID 12 (L): 0.151 -0.533 0.344 1.424 -2.292 0.151 RESID 13 (E): 0.061 -0.050 -0.888 0.006 0.183 0.061 RESID 14 (A): -0.382 -0.006 0.104 0.088 1.306 -0.382 RESID 15 (F): -0.639 -0.095 -0.360 -3.520 -2.001 -0.639 RESID 16 (E): -0.443 -0.149 -0.176 0.530 -0.055 -0.443 RESID 17 (K): -0.560 -0.205 -0.085 0.060 -0.146 -0.560 RESID 18 (A): 0.501 0.103 -0.878 0.105 -0.657 0.501 RESID 19 (L): 0.866 -0.195 -0.421 0.418 0.313 0.866 RESID 20 (K): -0.471 -0.065 0.875 0.262 0.235 -0.471 RESID 21 (E): -0.010 0.292 -1.226 -1.048 -0.291 -0.010 RESID 22 (M): 0.479 0.245 -0.094 -1.490 -1.721 0.479 RESID 23 (I): 0.473 -0.053 -0.319 1.244 0.129 0.473 RESID 24 (R): -0.559 0.050 1.063 0.238 0.504 -0.559 RESID 25 (Q): 0.247 -0.092 -0.842 -0.578 -0.939 0.247 RESID 26 (A): -0.329 -0.531 -0.348 -0.959 -0.083 -0.329 RESID 27 (R): -0.298 -0.023 0.345 -0.404 0.048 -0.298 RESID 28 (K): -0.146 0.226 1.216 -0.300 0.084 -0.146 RESID 29 (F): -0.976 0.064 -2.611 -1.520 -2.796 -0.976 RESID 30 (A): -0.695 -0.343 -0.974 0.217 -1.939 -0.695 RESID 31 (G): -0.127 9999.999 0.111 -0.510 9999.999 -0.127 RESID 32 (T): -0.612 -0.080 -1.068 -1.303 0.448 -0.612 RESID 33 (V): -0.237 0.272 0.573 0.146 0.884 -0.237 RESID 34 (T): -0.169 -0.685 9999.999 1.183 -0.798 -0.169 RESID 35 (Y): -0.577 -0.371 1.265 0.252 -0.422 -0.577 RESID 36 (T): -0.054 -0.622 9999.999 -0.266 -0.062 -0.054 RESID 37 (L): -0.042 0.160 -0.464 -0.007 0.713 -0.042 RESID 38 (D): -0.085 -0.102 9999.999 0.454 0.427 -0.085 RESID 39 (G): -0.239 9999.999 -0.376 0.039 9999.999 -0.239 RESID 40 (N): 0.148 0.126 -1.081 0.890 -0.299 0.148 RESID 41 (D): 0.374 0.011 -0.265 1.379 -0.673 0.374 RESID 42 (L): -0.456 -0.222 -1.590 -0.411 -0.852 -0.456 RESID 43 (E): -0.338 0.548 -0.467 -1.498 1.697 -0.338 RESID 44 (I): 0.165 -0.042 -0.643 -0.550 2.737 0.165 RESID 45 (R): -0.386 -0.183 0.618 0.380 -1.739 -0.386 RESID 46 (I): 0.167 0.019 0.672 -0.002 -0.326 0.167 RESID 47 (T): -0.031 0.271 -0.677 -1.220 -0.618 -0.031 RESID 48 (G): -0.248 9999.999 0.458 -0.780 9999.999 -0.248 RESID 49 (V): 0.578 -0.145 9999.999 -1.280 -0.052 0.578 RESID 50 (P): 9999.999 0.146 -0.277 -1.348 0.925 9999.999 RESID 51 (E): 0.278 -0.028 0.053 0.319 0.362 0.278 RESID 52 (Q): 0.784 0.029 -0.946 -0.143 -0.551 0.784 RESID 53 (V): -0.759 0.548 -1.481 -4.513 0.705 -0.759 RESID 54 (R): -0.458 -0.280 -1.038 1.195 -0.260 -0.458 RESID 55 (K): 0.330 -0.156 -2.809 0.246 -0.409 0.330 RESID 56 (E): -0.142 -0.030 9999.999 -0.132 0.045 -0.142 RESID 57 (L): 0.126 -0.048 -0.316 -0.002 0.176 0.126 RESID 58 (A): -0.792 -0.409 -0.392 0.130 -0.186 -0.792 RESID 59 (K): -0.225 0.099 1.497 -0.431 -0.583 -0.225 RESID 60 (E): -0.689 0.351 -0.211 -1.495 -0.367 -0.689 RESID 61 (A): 0.273 -0.239 -1.267 0.774 -0.951 0.273 RESID 62 (E): 0.203 -0.042 -0.197 -0.211 0.163 0.203 RESID 63 (R): 0.315 -0.191 0.064 1.217 -0.072 0.315 RESID 64 (L): -0.334 -0.162 -0.834 -0.459 0.625 -0.334 RESID 65 (A): -0.368 -0.393 -0.443 -0.648 -1.488 -0.368 RESID 66 (K): -0.632 0.091 -0.347 -0.692 0.113 -0.632 RESID 67 (E): 0.201 -0.068 0.326 0.035 -0.141 0.201 RESID 68 (F): 0.387 0.169 -0.088 -1.276 0.245 0.387 RESID 69 (N): 0.025 0.109 9999.999 -0.295 -0.058 0.025 RESID 70 (I): 0.446 0.399 9999.999 0.536 0.154 0.446 RESID 71 (T): -0.257 -0.014 -0.219 -0.646 0.681 -0.257 RESID 72 (V): 0.006 0.361 -0.797 -1.066 1.233 0.006 RESID 73 (T): -0.489 -1.050 9999.999 -0.566 1.068 -0.489 RESID 74 (Y): -0.649 -0.538 9999.999 0.757 -0.443 -0.649 RESID 75 (T): -0.359 -0.320 9999.999 -1.030 2.107 -0.359 RESID 76 (I): -0.570 -0.091 0.064 -0.781 -0.828 -0.570 RESID 77 (R): -0.278 -0.330 9999.999 0.445 0.519 -0.278 RESID 78 (L): -0.390 -0.283 0.702 0.958 -0.113 -0.390 RESID 79 (E): -0.267 -0.148 -2.717 -1.681 -0.573 -0.267 RESID 80 (H): -0.231 -0.162 9999.999 1.185 -1.265 -0.231 RMS(OBS, PRED) for N (n=78): 2.46664 ppm RMS(OBS, PRED) for HA (n=83): 0.308372 ppm Std.dev. of prediction error for C: 0.859369 ppm Average of prediction error for C: 0.337268 (> 3*0.859369/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 0.924115 ppm RMS(OBS, PRED) for CA (n=79): 1.03055 ppm RMS(OBS, PRED) for CB (n=75): 1.01793 ppm RMS(OBS, PRED) for H (n=78): 0.417198 ppm ############################################################################ For conformer 4: Atom Original SPARTA Difference RESID 2 (E): N 121.100 123.399 -2.299 RESID 2 (E): HA 5.260 5.179 0.081 RESID 2 (E): C 174.300 174.561 -0.261 RESID 2 (E): CA 54.300 54.940 -0.640 RESID 2 (E): CB 32.400 32.549 -0.149 RESID 2 (E): H 8.720 8.916 -0.196 RESID 3 (M): N 122.600 127.660 -5.060 RESID 3 (M): HA 5.120 5.122 -0.002 RESID 3 (M): C 172.600 173.811 -1.211 RESID 3 (M): CA 54.600 54.207 0.393 RESID 3 (M): CB 37.000 35.622 1.378 RESID 3 (M): H 8.990 8.897 0.093 RESID 4 (D): N 126.300 127.981 -1.681 RESID 4 (D): HA 5.650 5.076 0.574 RESID 4 (D): C 175.000 175.108 -0.108 RESID 4 (D): CA 52.600 53.561 -0.961 RESID 4 (D): CB 41.800 42.599 -0.799 RESID 4 (D): H 8.810 9.126 -0.316 RESID 5 (I): N 124.600 126.775 -2.175 RESID 5 (I): HA 4.470 4.649 -0.179 RESID 5 (I): C 173.600 174.887 -1.287 RESID 5 (I): CA 60.500 60.591 -0.091 RESID 5 (I): CB 41.100 40.179 0.921 RESID 5 (I): H 9.520 8.937 0.583 RESID 6 (R): N 127.500 127.524 -0.024 RESID 6 (R): HA 5.410 4.953 0.457 RESID 6 (R): C 175.300 175.105 0.195 RESID 6 (R): CA 54.400 54.980 -0.580 RESID 6 (R): CB 32.500 31.374 1.126 RESID 6 (R): H 8.970 9.224 -0.254 RESID 7 (F): N 125.400 124.040 1.360 RESID 7 (F): HA 5.720 5.069 0.651 RESID 7 (F): C 174.800 175.055 -0.255 RESID 7 (F): CA 56.000 57.606 -1.606 RESID 7 (F): CB 42.300 40.901 1.399 RESID 7 (F): H 9.530 9.155 0.375 RESID 8 (R): N 121.100 121.597 -0.497 RESID 8 (R): HA 5.700 5.193 0.507 RESID 8 (R): C 175.400 175.360 0.040 RESID 8 (R): CA 54.500 54.963 -0.463 RESID 8 (R): CB 33.800 33.620 0.180 RESID 8 (R): H 8.770 9.248 -0.478 RESID 9 (G): N 111.500 112.610 -1.110 RESID 9 (G): C 171.200 173.991 -2.791 RESID 9 (G): CA 45.200 45.737 -0.537 RESID 9 (G): H 8.630 8.520 0.110 RESID 10 (D): N 117.300 121.001 -3.701 RESID 10 (D): HA 4.710 4.472 0.238 RESID 10 (D): C 175.300 176.153 -0.853 RESID 10 (D): CA 53.400 54.792 -1.392 RESID 10 (D): CB 41.400 40.632 0.768 RESID 10 (D): H 8.230 9.051 -0.821 RESID 11 (D): N 119.000 121.478 -2.478 RESID 11 (D): HA 4.690 4.767 -0.077 RESID 11 (D): C 175.500 176.290 -0.790 RESID 11 (D): CA 52.600 53.979 -1.379 RESID 11 (D): CB 41.500 40.264 1.236 RESID 11 (D): H 7.400 7.494 -0.094 RESID 12 (L): N 125.800 126.916 -1.116 RESID 12 (L): HA 3.850 4.106 -0.256 RESID 12 (L): C 179.100 178.088 1.012 RESID 12 (L): CA 57.800 57.705 0.095 RESID 12 (L): CB 41.700 41.806 -0.106 RESID 12 (L): H 8.520 8.592 -0.072 RESID 13 (E): N 119.800 117.116 2.684 RESID 13 (E): HA 3.980 4.038 -0.058 RESID 13 (E): C 178.600 178.648 -0.048 RESID 13 (E): CA 59.300 59.204 0.096 RESID 13 (E): CB 29.100 29.008 0.092 RESID 13 (E): H 8.140 8.808 -0.668 RESID 14 (A): N 122.200 122.052 0.148 RESID 14 (A): HA 3.380 3.513 -0.133 RESID 14 (A): C 179.300 179.185 0.115 RESID 14 (A): CA 54.400 54.583 -0.183 RESID 14 (A): CB 18.700 18.247 0.453 RESID 14 (A): H 7.460 7.960 -0.500 RESID 15 (F): N 115.400 120.219 -4.819 RESID 15 (F): HA 3.850 3.942 -0.092 RESID 15 (F): C 177.000 177.021 -0.021 RESID 15 (F): CA 57.700 61.147 -3.447 RESID 15 (F): CB 37.500 39.045 -1.545 RESID 15 (F): H 7.380 8.342 -0.962 RESID 16 (E): N 118.800 118.786 0.014 RESID 16 (E): HA 3.660 3.697 -0.037 RESID 16 (E): C 178.700 178.376 0.324 RESID 16 (E): CA 59.800 59.694 0.106 RESID 16 (E): CB 29.100 28.904 0.196 RESID 16 (E): H 7.990 8.056 -0.066 RESID 17 (K): N 118.200 118.524 -0.324 RESID 17 (K): HA 3.780 3.861 -0.081 RESID 17 (K): C 179.000 178.407 0.593 RESID 17 (K): CA 59.600 59.232 0.368 RESID 17 (K): CB 32.400 32.087 0.313 RESID 17 (K): H 7.550 7.730 -0.180 RESID 18 (A): N 122.400 121.750 0.650 RESID 18 (A): HA 3.890 3.710 0.180 RESID 18 (A): C 178.900 179.513 -0.613 RESID 18 (A): CA 54.800 54.748 0.052 RESID 18 (A): CB 17.100 17.928 -0.828 RESID 18 (A): H 8.060 7.963 0.097 RESID 19 (L): N 118.700 118.635 0.065 RESID 19 (L): HA 3.690 3.880 -0.190 RESID 19 (L): C 177.700 177.989 -0.289 RESID 19 (L): CA 57.900 57.126 0.774 RESID 19 (L): CB 41.700 41.441 0.259 RESID 19 (L): H 8.280 7.264 1.016 RESID 20 (K): N 116.600 119.009 -2.409 RESID 20 (K): HA 3.780 3.821 -0.041 RESID 20 (K): C 179.700 178.882 0.818 RESID 20 (K): CA 60.000 59.771 0.229 RESID 20 (K): CB 32.400 32.186 0.214 RESID 20 (K): H 7.760 8.011 -0.251 RESID 21 (E): N 118.700 118.748 -0.048 RESID 21 (E): HA 4.300 4.023 0.277 RESID 21 (E): C 178.500 179.660 -1.160 RESID 21 (E): CA 58.400 59.407 -1.007 RESID 21 (E): CB 29.100 29.387 -0.287 RESID 21 (E): H 7.750 8.182 -0.432 RESID 22 (M): N 119.100 119.031 0.069 RESID 22 (M): HA 4.390 4.211 0.179 RESID 22 (M): C 178.800 178.994 -0.194 RESID 22 (M): CA 57.300 58.932 -1.632 RESID 22 (M): CB 31.200 33.088 -1.888 RESID 22 (M): H 8.300 7.902 0.398 RESID 23 (I): N 120.200 119.470 0.730 RESID 23 (I): HA 3.550 3.600 -0.050 RESID 23 (I): C 177.600 177.882 -0.282 RESID 23 (I): CA 66.100 64.979 1.121 RESID 23 (I): CB 37.700 36.904 0.796 RESID 23 (I): H 8.460 7.986 0.474 RESID 24 (R): N 120.200 121.028 -0.828 RESID 24 (R): HA 3.890 3.795 0.095 RESID 24 (R): C 179.400 178.587 0.813 RESID 24 (R): CA 59.900 59.804 0.096 RESID 24 (R): CB 30.200 29.786 0.414 RESID 24 (R): H 7.720 8.300 -0.580 RESID 25 (Q): N 117.100 118.340 -1.240 RESID 25 (Q): HA 3.930 3.855 0.075 RESID 25 (Q): C 177.600 178.305 -0.705 RESID 25 (Q): CA 58.000 58.484 -0.484 RESID 25 (Q): CB 27.800 28.671 -0.871 RESID 25 (Q): H 8.190 7.804 0.386 RESID 26 (A): N 120.300 122.667 -2.367 RESID 26 (A): HA 3.690 4.261 -0.571 RESID 26 (A): C 179.400 180.021 -0.621 RESID 26 (A): CA 54.200 55.215 -1.015 RESID 26 (A): CB 18.300 18.348 -0.048 RESID 26 (A): H 8.240 8.451 -0.211 RESID 27 (R): N 117.500 117.679 -0.179 RESID 27 (R): HA 4.070 4.083 -0.013 RESID 27 (R): C 178.900 178.796 0.104 RESID 27 (R): CA 58.500 59.689 -1.189 RESID 27 (R): CB 29.700 30.003 -0.303 RESID 27 (R): H 8.080 8.135 -0.055 RESID 28 (K): N 119.100 118.668 0.432 RESID 28 (K): HA 4.000 3.972 0.028 RESID 28 (K): C 176.900 177.637 -0.737 RESID 28 (K): CA 58.600 58.411 0.189 RESID 28 (K): CB 32.100 31.963 0.137 RESID 28 (K): H 7.520 7.490 0.030 RESID 29 (F): N 114.500 116.157 -1.657 RESID 29 (F): HA 4.930 4.582 0.348 RESID 29 (F): C 173.600 174.773 -1.173 RESID 29 (F): CA 55.800 57.486 -1.686 RESID 29 (F): CB 39.000 39.331 -0.331 RESID 29 (F): H 7.010 7.243 -0.233 RESID 30 (A): N 121.600 120.639 0.961 RESID 30 (A): HA 4.130 3.951 0.179 RESID 30 (A): C 176.700 176.983 -0.283 RESID 30 (A): CA 52.900 53.422 -0.522 RESID 30 (A): CB 17.000 17.483 -0.483 RESID 30 (A): H 7.830 7.875 -0.045 RESID 31 (G): N 105.400 105.387 0.013 RESID 31 (G): C 173.100 172.990 0.110 RESID 31 (G): CA 45.100 45.225 -0.125 RESID 31 (G): H 7.950 7.973 -0.023 RESID 32 (T): N 115.700 115.329 0.371 RESID 32 (T): HA 4.580 4.755 -0.175 RESID 32 (T): C 173.100 174.252 -1.152 RESID 32 (T): CA 61.900 63.018 -1.118 RESID 32 (T): CB 70.500 69.706 0.794 RESID 32 (T): H 8.220 8.366 -0.146 RESID 33 (V): N 125.300 127.840 -2.540 RESID 33 (V): HA 5.150 5.141 0.009 RESID 33 (V): C 175.300 174.529 0.771 RESID 33 (V): CA 60.800 60.855 -0.055 RESID 33 (V): CB 34.300 34.093 0.207 RESID 33 (V): H 8.610 8.890 -0.280 RESID 34 (T): N 120.200 122.843 -2.643 RESID 34 (T): HA 4.670 5.213 -0.543 RESID 34 (T): CA 60.200 59.831 0.369 RESID 34 (T): CB 71.600 71.578 0.022 RESID 34 (T): H 8.890 9.039 -0.149 RESID 35 (Y): N 118.100 120.488 -2.388 RESID 35 (Y): HA 5.720 6.234 -0.514 RESID 35 (Y): C 174.400 173.180 1.220 RESID 35 (Y): CA 56.200 55.836 0.364 RESID 35 (Y): CB 41.800 42.102 -0.302 RESID 35 (Y): H 8.360 8.681 -0.321 RESID 36 (T): N 115.200 113.534 1.666 RESID 36 (T): HA 4.400 5.150 -0.750 RESID 36 (T): CA 60.200 60.472 -0.272 RESID 36 (T): CB 71.800 71.903 -0.103 RESID 36 (T): H 9.020 9.034 -0.014 RESID 37 (L): N 129.300 125.949 3.351 RESID 37 (L): HA 5.020 5.211 -0.191 RESID 37 (L): C 174.900 174.543 0.357 RESID 37 (L): CA 54.400 54.004 0.396 RESID 37 (L): CB 43.800 41.928 1.872 RESID 37 (L): H 8.850 9.148 -0.298 RESID 38 (D): N 127.200 125.678 1.522 RESID 38 (D): HA 4.850 4.993 -0.143 RESID 38 (D): CA 53.000 52.786 0.214 RESID 38 (D): CB 42.300 41.896 0.404 RESID 38 (D): H 8.740 8.822 -0.082 RESID 39 (G): N 114.000 115.936 -1.936 RESID 39 (G): C 174.000 174.406 -0.406 RESID 39 (G): CA 47.400 47.334 0.066 RESID 39 (G): H 8.700 8.911 -0.211 RESID 40 (N): N 124.400 119.777 4.623 RESID 40 (N): HA 5.070 4.986 0.084 RESID 40 (N): C 173.100 174.801 -1.701 RESID 40 (N): CA 53.200 52.307 0.893 RESID 40 (N): CB 39.300 39.715 -0.415 RESID 40 (N): H 8.740 8.513 0.227 RESID 41 (D): N 118.500 120.013 -1.513 RESID 41 (D): HA 5.410 5.045 0.365 RESID 41 (D): C 173.600 174.583 -0.983 RESID 41 (D): CA 53.700 53.006 0.694 RESID 41 (D): CB 43.800 43.266 0.534 RESID 41 (D): H 7.980 7.967 0.013 RESID 42 (L): N 125.100 126.571 -1.471 RESID 42 (L): HA 4.960 5.043 -0.083 RESID 42 (L): C 173.600 175.522 -1.922 RESID 42 (L): CA 53.400 54.027 -0.627 RESID 42 (L): CB 43.700 44.148 -0.448 RESID 42 (L): H 8.520 9.205 -0.685 RESID 43 (E): N 127.800 127.543 0.257 RESID 43 (E): HA 5.280 4.789 0.491 RESID 43 (E): C 174.900 175.544 -0.644 RESID 43 (E): CA 54.500 55.785 -1.285 RESID 43 (E): CB 32.000 30.796 1.204 RESID 43 (E): H 8.990 9.302 -0.312 RESID 44 (I): N 126.300 128.560 -2.260 RESID 44 (I): HA 4.760 4.997 -0.237 RESID 44 (I): C 173.800 175.135 -1.335 RESID 44 (I): CA 60.000 60.584 -0.584 RESID 44 (I): CB 41.200 39.991 1.209 RESID 44 (I): H 9.590 9.507 0.083 RESID 45 (R): N 127.800 127.255 0.545 RESID 45 (R): HA 5.250 5.024 0.226 RESID 45 (R): C 175.300 175.045 0.255 RESID 45 (R): CA 55.000 54.500 0.500 RESID 45 (R): CB 31.700 31.924 -0.224 RESID 45 (R): H 9.130 9.293 -0.163 RESID 46 (I): N 125.800 125.019 0.781 RESID 46 (I): HA 5.150 4.957 0.193 RESID 46 (I): C 175.600 174.665 0.935 RESID 46 (I): CA 60.100 59.959 0.141 RESID 46 (I): CB 39.900 39.342 0.558 RESID 46 (I): H 9.180 9.095 0.085 RESID 47 (T): N 118.800 121.968 -3.168 RESID 47 (T): HA 5.010 4.751 0.259 RESID 47 (T): C 174.300 175.501 -1.201 RESID 47 (T): CA 60.100 61.126 -1.026 RESID 47 (T): CB 70.900 70.464 0.436 RESID 47 (T): H 9.020 9.186 -0.166 RESID 48 (G): N 109.000 114.470 -5.470 RESID 48 (G): C 174.700 173.964 0.736 RESID 48 (G): CA 46.200 46.740 -0.540 RESID 48 (G): H 8.350 8.474 -0.124 RESID 49 (V): N 114.200 113.560 0.640 RESID 49 (V): HA 4.260 4.681 -0.421 RESID 49 (V): CA 58.200 57.966 0.234 RESID 49 (V): CB 32.500 33.963 -1.463 RESID 49 (V): H 7.760 7.523 0.237 RESID 50 (P): HA 4.580 4.560 0.020 RESID 50 (P): C 177.200 177.715 -0.515 RESID 50 (P): CA 61.800 62.652 -0.852 RESID 50 (P): CB 32.500 32.127 0.373 RESID 51 (E): N 123.400 123.016 0.384 RESID 51 (E): HA 4.000 4.485 -0.485 RESID 51 (E): C 178.500 179.095 -0.595 RESID 51 (E): CA 59.500 59.762 -0.262 RESID 51 (E): CB 29.300 29.222 0.078 RESID 51 (E): H 8.890 8.652 0.238 RESID 52 (Q): N 115.200 118.246 -3.046 RESID 52 (Q): HA 4.100 4.062 0.038 RESID 52 (Q): C 177.300 176.999 0.301 RESID 52 (Q): CA 58.600 58.312 0.288 RESID 52 (Q): CB 27.700 27.677 0.023 RESID 52 (Q): H 8.910 8.470 0.440 RESID 53 (V): N 114.900 120.156 -5.256 RESID 53 (V): HA 4.120 3.967 0.153 RESID 53 (V): C 176.100 177.488 -1.388 RESID 53 (V): CA 62.100 65.161 -3.061 RESID 53 (V): CB 31.900 31.739 0.161 RESID 53 (V): H 7.080 7.484 -0.404 RESID 54 (R): N 121.500 122.144 -0.644 RESID 54 (R): HA 3.620 3.892 -0.272 RESID 54 (R): C 177.100 178.812 -1.712 RESID 54 (R): CA 60.400 59.768 0.632 RESID 54 (R): CB 29.700 29.838 -0.138 RESID 54 (R): H 7.510 7.806 -0.296 RESID 55 (K): N 116.800 118.100 -1.300 RESID 55 (K): HA 3.890 4.066 -0.176 RESID 55 (K): C 176.000 179.449 -3.449 RESID 55 (K): CA 59.600 59.327 0.273 RESID 55 (K): CB 31.800 32.164 -0.364 RESID 55 (K): H 8.170 8.054 0.116 RESID 56 (E): N 120.200 120.149 0.051 RESID 56 (E): HA 4.050 4.155 -0.105 RESID 56 (E): CA 59.100 58.835 0.265 RESID 56 (E): CB 29.200 29.966 -0.766 RESID 56 (E): H 7.600 7.943 -0.343 RESID 57 (L): N 120.200 120.287 -0.087 RESID 57 (L): HA 3.970 3.945 0.025 RESID 57 (L): C 178.300 178.693 -0.393 RESID 57 (L): CA 57.700 57.914 -0.214 RESID 57 (L): CB 42.000 41.562 0.438 RESID 57 (L): H 7.980 8.068 -0.088 RESID 58 (A): N 120.600 120.700 -0.100 RESID 58 (A): HA 3.400 3.537 -0.137 RESID 58 (A): C 178.600 178.799 -0.199 RESID 58 (A): CA 55.200 55.194 0.006 RESID 58 (A): CB 17.600 17.879 -0.279 RESID 58 (A): H 7.820 8.249 -0.429 RESID 59 (K): N 116.600 118.452 -1.852 RESID 59 (K): HA 3.990 3.936 0.054 RESID 59 (K): C 179.900 178.082 1.818 RESID 59 (K): CA 59.400 59.778 -0.378 RESID 59 (K): CB 32.000 32.372 -0.372 RESID 59 (K): H 7.630 7.908 -0.278 RESID 60 (E): N 120.700 118.522 2.178 RESID 60 (E): HA 4.390 4.134 0.256 RESID 60 (E): C 178.100 178.617 -0.517 RESID 60 (E): CA 58.100 58.621 -0.521 RESID 60 (E): CB 28.800 29.075 -0.275 RESID 60 (E): H 7.950 8.186 -0.236 RESID 61 (A): N 122.400 122.382 0.018 RESID 61 (A): HA 4.160 4.411 -0.251 RESID 61 (A): C 179.100 180.255 -1.155 RESID 61 (A): CA 56.000 54.996 1.004 RESID 61 (A): CB 17.300 18.323 -1.023 RESID 61 (A): H 8.300 8.462 -0.162 RESID 62 (E): N 115.600 117.982 -2.382 RESID 62 (E): HA 4.040 4.121 -0.081 RESID 62 (E): C 179.200 179.023 0.177 RESID 62 (E): CA 59.200 59.539 -0.339 RESID 62 (E): CB 29.300 29.179 0.121 RESID 62 (E): H 8.100 8.144 -0.044 RESID 63 (R): N 122.800 120.845 1.955 RESID 63 (R): HA 4.040 4.081 -0.041 RESID 63 (R): C 179.100 178.803 0.297 RESID 63 (R): CA 59.600 58.966 0.634 RESID 63 (R): CB 29.800 29.885 -0.085 RESID 63 (R): H 8.250 7.909 0.341 RESID 64 (L): N 120.800 120.075 0.725 RESID 64 (L): HA 3.870 4.240 -0.370 RESID 64 (L): C 178.200 179.540 -1.340 RESID 64 (L): CA 57.500 58.121 -0.621 RESID 64 (L): CB 42.300 41.691 0.609 RESID 64 (L): H 8.460 8.232 0.228 RESID 65 (A): N 120.200 122.166 -1.966 RESID 65 (A): HA 4.050 4.260 -0.210 RESID 65 (A): C 179.500 180.215 -0.715 RESID 65 (A): CA 55.200 55.892 -0.692 RESID 65 (A): CB 17.900 18.464 -0.564 RESID 65 (A): H 8.190 8.221 -0.031 RESID 66 (K): N 116.500 117.584 -1.084 RESID 66 (K): HA 4.190 4.049 0.141 RESID 66 (K): C 178.800 179.039 -0.239 RESID 66 (K): CA 58.900 59.157 -0.257 RESID 66 (K): CB 32.300 32.127 0.173 RESID 66 (K): H 7.700 8.235 -0.535 RESID 67 (E): N 120.200 119.140 1.060 RESID 67 (E): HA 3.840 3.947 -0.107 RESID 67 (E): C 178.000 177.667 0.333 RESID 67 (E): CA 59.100 58.677 0.423 RESID 67 (E): CB 29.300 30.078 -0.778 RESID 67 (E): H 8.270 8.193 0.077 RESID 68 (F): N 113.400 114.122 -0.722 RESID 68 (F): HA 4.760 4.601 0.159 RESID 68 (F): C 174.400 175.028 -0.628 RESID 68 (F): CA 56.300 57.484 -1.184 RESID 68 (F): CB 39.400 39.166 0.234 RESID 68 (F): H 7.800 7.680 0.120 RESID 69 (N): N 118.200 117.014 1.186 RESID 69 (N): HA 4.510 4.360 0.150 RESID 69 (N): CA 54.200 54.649 -0.449 RESID 69 (N): CB 37.000 38.152 -1.152 RESID 69 (N): H 7.950 8.078 -0.128 RESID 70 (I): N 113.900 116.922 -3.022 RESID 70 (I): HA 4.950 4.454 0.496 RESID 70 (I): CA 59.800 59.544 0.256 RESID 70 (I): CB 40.000 39.821 0.179 RESID 70 (I): H 8.480 7.637 0.843 RESID 71 (T): N 113.600 111.019 2.581 RESID 71 (T): HA 4.820 5.465 -0.645 RESID 71 (T): C 173.500 173.647 -0.147 RESID 71 (T): CA 61.500 59.752 1.748 RESID 71 (T): CB 71.200 71.899 -0.699 RESID 71 (T): H 8.520 8.685 -0.165 RESID 72 (V): N 122.600 120.389 2.211 RESID 72 (V): HA 5.330 4.864 0.466 RESID 72 (V): C 173.200 173.758 -0.558 RESID 72 (V): CA 59.200 60.444 -1.244 RESID 72 (V): CB 35.800 35.164 0.636 RESID 72 (V): H 8.720 8.607 0.113 RESID 73 (T): N 119.300 120.217 -0.917 RESID 73 (T): HA 4.410 5.195 -0.785 RESID 73 (T): CA 60.100 60.282 -0.182 RESID 73 (T): CB 71.800 71.164 0.636 RESID 73 (T): H 8.430 8.988 -0.558 RESID 74 (Y): N 118.100 119.433 -1.333 RESID 74 (Y): HA 5.530 5.980 -0.450 RESID 74 (Y): CA 55.900 55.267 0.633 RESID 74 (Y): CB 41.600 41.832 -0.232 RESID 74 (Y): H 8.120 8.500 -0.380 RESID 75 (T): N 115.000 118.246 -3.246 RESID 75 (T): HA 4.590 4.941 -0.351 RESID 75 (T): CA 60.700 61.646 -0.946 RESID 75 (T): CB 71.700 70.062 1.638 RESID 75 (T): H 8.810 8.714 0.096 RESID 76 (I): N 124.400 128.730 -4.330 RESID 76 (I): HA 4.800 4.650 0.150 RESID 76 (I): C 175.300 175.498 -0.198 RESID 76 (I): CA 59.900 60.249 -0.349 RESID 76 (I): CB 39.500 39.125 0.375 RESID 76 (I): H 8.650 9.287 -0.637 RESID 77 (R): N 125.900 127.807 -1.907 RESID 77 (R): HA 4.570 4.570 0.000 RESID 77 (R): CA 55.100 56.147 -1.047 RESID 77 (R): CB 32.500 30.448 2.052 RESID 77 (R): H 8.680 8.942 -0.262 RESID 78 (L): N 124.400 126.625 -2.225 RESID 78 (L): HA 4.320 4.987 -0.667 RESID 78 (L): C 177.000 175.437 1.563 RESID 78 (L): CA 55.200 53.697 1.503 RESID 78 (L): CB 42.200 45.521 -3.321 RESID 78 (L): H 8.500 9.032 -0.532 RESID 79 (E): N 121.300 128.083 -6.783 RESID 79 (E): HA 4.150 4.572 -0.422 RESID 79 (E): C 173.700 176.290 -2.590 RESID 79 (E): CA 55.400 56.808 -1.408 RESID 79 (E): CB 30.100 30.361 -0.261 RESID 79 (E): H 8.310 8.805 -0.495 RESID 80 (H): N 125.300 126.367 -1.067 RESID 80 (H): HA 4.580 4.725 -0.145 RESID 80 (H): CA 57.100 54.665 2.435 RESID 80 (H): CB 30.300 29.145 1.155 RESID 80 (H): H 8.090 8.927 -0.837 N HA C CA CB H RESID 2 (E): -0.196 0.081 -0.261 -0.640 -0.149 -0.196 RESID 3 (M): 0.093 -0.002 -1.211 0.393 1.378 0.093 RESID 4 (D): -0.316 0.574 -0.108 -0.961 -0.799 -0.316 RESID 5 (I): 0.583 -0.179 -1.287 -0.091 0.921 0.583 RESID 6 (R): -0.254 0.457 0.195 -0.580 1.126 -0.254 RESID 7 (F): 0.375 0.651 -0.255 -1.606 1.399 0.375 RESID 8 (R): -0.478 0.507 0.040 -0.463 0.180 -0.478 RESID 9 (G): 0.110 9999.999 -2.791 -0.537 9999.999 0.110 RESID 10 (D): -0.821 0.238 -0.853 -1.392 0.768 -0.821 RESID 11 (D): -0.094 -0.077 -0.790 -1.379 1.236 -0.094 RESID 12 (L): -0.072 -0.256 1.012 0.095 -0.106 -0.072 RESID 13 (E): -0.668 -0.058 -0.048 0.096 0.092 -0.668 RESID 14 (A): -0.500 -0.133 0.115 -0.183 0.453 -0.500 RESID 15 (F): -0.962 -0.092 -0.021 -3.447 -1.545 -0.962 RESID 16 (E): -0.066 -0.037 0.324 0.106 0.196 -0.066 RESID 17 (K): -0.180 -0.081 0.593 0.368 0.313 -0.180 RESID 18 (A): 0.097 0.180 -0.613 0.052 -0.828 0.097 RESID 19 (L): 1.016 -0.190 -0.289 0.774 0.259 1.016 RESID 20 (K): -0.251 -0.041 0.818 0.229 0.214 -0.251 RESID 21 (E): -0.432 0.277 -1.160 -1.007 -0.287 -0.432 RESID 22 (M): 0.398 0.179 -0.194 -1.632 -1.888 0.398 RESID 23 (I): 0.474 -0.050 -0.282 1.121 0.796 0.474 RESID 24 (R): -0.580 0.095 0.813 0.096 0.414 -0.580 RESID 25 (Q): 0.386 0.075 -0.705 -0.484 -0.871 0.386 RESID 26 (A): -0.211 -0.571 -0.621 -1.015 -0.048 -0.211 RESID 27 (R): -0.055 -0.013 0.104 -1.189 -0.303 -0.055 RESID 28 (K): 0.030 0.028 -0.737 0.189 0.137 0.030 RESID 29 (F): -0.233 0.348 -1.173 -1.686 -0.331 -0.233 RESID 30 (A): -0.045 0.179 -0.283 -0.522 -0.483 -0.045 RESID 31 (G): -0.023 9999.999 0.110 -0.125 9999.999 -0.023 RESID 32 (T): -0.146 -0.175 -1.152 -1.118 0.794 -0.146 RESID 33 (V): -0.280 0.009 0.771 -0.055 0.207 -0.280 RESID 34 (T): -0.149 -0.543 9999.999 0.369 0.022 -0.149 RESID 35 (Y): -0.321 -0.514 1.220 0.364 -0.302 -0.321 RESID 36 (T): -0.014 -0.750 9999.999 -0.272 -0.103 -0.014 RESID 37 (L): -0.298 -0.191 0.357 0.396 1.872 -0.298 RESID 38 (D): -0.082 -0.143 9999.999 0.214 0.404 -0.082 RESID 39 (G): -0.211 9999.999 -0.406 0.066 9999.999 -0.211 RESID 40 (N): 0.227 0.084 -1.701 0.893 -0.415 0.227 RESID 41 (D): 0.013 0.365 -0.983 0.694 0.534 0.013 RESID 42 (L): -0.685 -0.083 -1.922 -0.627 -0.448 -0.685 RESID 43 (E): -0.312 0.491 -0.644 -1.285 1.204 -0.312 RESID 44 (I): 0.083 -0.237 -1.335 -0.584 1.209 0.083 RESID 45 (R): -0.163 0.226 0.255 0.500 -0.224 -0.163 RESID 46 (I): 0.085 0.193 0.935 0.141 0.558 0.085 RESID 47 (T): -0.166 0.259 -1.201 -1.026 0.436 -0.166 RESID 48 (G): -0.124 9999.999 0.736 -0.540 9999.999 -0.124 RESID 49 (V): 0.237 -0.421 9999.999 0.234 -1.463 0.237 RESID 50 (P): 9999.999 0.020 -0.515 -0.852 0.373 9999.999 RESID 51 (E): 0.238 -0.485 -0.595 -0.262 0.078 0.238 RESID 52 (Q): 0.440 0.038 0.301 0.288 0.023 0.440 RESID 53 (V): -0.404 0.153 -1.388 -3.061 0.161 -0.404 RESID 54 (R): -0.296 -0.272 -1.712 0.632 -0.138 -0.296 RESID 55 (K): 0.116 -0.176 -3.449 0.273 -0.364 0.116 RESID 56 (E): -0.343 -0.105 9999.999 0.265 -0.766 -0.343 RESID 57 (L): -0.088 0.025 -0.393 -0.214 0.438 -0.088 RESID 58 (A): -0.429 -0.137 -0.199 0.006 -0.279 -0.429 RESID 59 (K): -0.278 0.054 1.818 -0.378 -0.372 -0.278 RESID 60 (E): -0.236 0.256 -0.517 -0.521 -0.275 -0.236 RESID 61 (A): -0.162 -0.251 -1.155 1.004 -1.023 -0.162 RESID 62 (E): -0.044 -0.081 0.177 -0.339 0.121 -0.044 RESID 63 (R): 0.341 -0.041 0.297 0.634 -0.085 0.341 RESID 64 (L): 0.228 -0.370 -1.340 -0.621 0.609 0.228 RESID 65 (A): -0.031 -0.210 -0.715 -0.692 -0.564 -0.031 RESID 66 (K): -0.535 0.141 -0.239 -0.257 0.173 -0.535 RESID 67 (E): 0.077 -0.107 0.333 0.423 -0.778 0.077 RESID 68 (F): 0.120 0.159 -0.628 -1.184 0.234 0.120 RESID 69 (N): -0.128 0.150 9999.999 -0.449 -1.152 -0.128 RESID 70 (I): 0.843 0.496 9999.999 0.256 0.179 0.843 RESID 71 (T): -0.165 -0.645 -0.147 1.748 -0.699 -0.165 RESID 72 (V): 0.113 0.466 -0.558 -1.244 0.636 0.113 RESID 73 (T): -0.558 -0.785 9999.999 -0.182 0.636 -0.558 RESID 74 (Y): -0.380 -0.450 9999.999 0.633 -0.232 -0.380 RESID 75 (T): 0.096 -0.351 9999.999 -0.946 1.638 0.096 RESID 76 (I): -0.637 0.150 -0.198 -0.349 0.375 -0.637 RESID 77 (R): -0.262 0.000 9999.999 -1.047 2.052 -0.262 RESID 78 (L): -0.532 -0.667 1.563 1.503 -3.321 -0.532 RESID 79 (E): -0.495 -0.422 -2.590 -1.408 -0.261 -0.495 RESID 80 (H): -0.837 -0.145 9999.999 2.435 1.155 -0.837 Std.dev. of prediction error for N: 2.09821 ppm Average of prediction error for N: 0.864603 (> 3*2.09821/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.2715 ppm RMS(OBS, PRED) for HA (n=83): 0.313649 ppm Std.dev. of prediction error for C: 0.962091 ppm Average of prediction error for C: 0.395178 (> 3*0.962091/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.04123 ppm RMS(OBS, PRED) for CA (n=79): 0.962722 ppm RMS(OBS, PRED) for CB (n=75): 0.859946 ppm RMS(OBS, PRED) for H (n=78): 0.379058 ppm ############################################################################ For conformer 5: Atom Original SPARTA Difference RESID 2 (E): N 121.100 124.168 -3.068 RESID 2 (E): HA 5.260 4.833 0.427 RESID 2 (E): C 174.300 174.849 -0.549 RESID 2 (E): CA 54.300 55.556 -1.256 RESID 2 (E): CB 32.400 31.636 0.764 RESID 2 (E): H 8.720 8.881 -0.161 RESID 3 (M): N 122.600 124.905 -2.305 RESID 3 (M): HA 5.120 5.130 -0.010 RESID 3 (M): C 172.600 174.158 -1.558 RESID 3 (M): CA 54.600 53.869 0.731 RESID 3 (M): CB 37.000 34.487 2.513 RESID 3 (M): H 8.990 9.209 -0.219 RESID 4 (D): N 126.300 128.535 -2.235 RESID 4 (D): HA 5.650 5.020 0.630 RESID 4 (D): C 175.000 175.373 -0.373 RESID 4 (D): CA 52.600 53.069 -0.469 RESID 4 (D): CB 41.800 41.913 -0.113 RESID 4 (D): H 8.810 9.296 -0.486 RESID 5 (I): N 124.600 127.163 -2.563 RESID 5 (I): HA 4.470 4.983 -0.513 RESID 5 (I): C 173.600 174.674 -1.074 RESID 5 (I): CA 60.500 60.622 -0.122 RESID 5 (I): CB 41.100 40.331 0.769 RESID 5 (I): H 9.520 9.223 0.297 RESID 6 (R): N 127.500 125.744 1.756 RESID 6 (R): HA 5.410 5.507 -0.097 RESID 6 (R): C 175.300 175.103 0.197 RESID 6 (R): CA 54.400 54.639 -0.239 RESID 6 (R): CB 32.500 32.460 0.040 RESID 6 (R): H 8.970 9.041 -0.071 RESID 7 (F): N 125.400 122.802 2.598 RESID 7 (F): HA 5.720 4.947 0.773 RESID 7 (F): C 174.800 174.803 -0.003 RESID 7 (F): CA 56.000 57.518 -1.518 RESID 7 (F): CB 42.300 41.053 1.247 RESID 7 (F): H 9.530 9.364 0.166 RESID 8 (R): N 121.100 121.746 -0.646 RESID 8 (R): HA 5.700 5.359 0.341 RESID 8 (R): C 175.400 174.950 0.450 RESID 8 (R): CA 54.500 54.538 -0.038 RESID 8 (R): CB 33.800 33.303 0.497 RESID 8 (R): H 8.770 8.914 -0.144 RESID 9 (G): N 111.500 113.925 -2.425 RESID 9 (G): C 171.200 174.488 -3.288 RESID 9 (G): CA 45.200 44.269 0.931 RESID 9 (G): H 8.630 8.880 -0.250 RESID 10 (D): N 117.300 122.229 -4.929 RESID 10 (D): HA 4.710 4.474 0.236 RESID 10 (D): C 175.300 176.181 -0.881 RESID 10 (D): CA 53.400 56.818 -3.418 RESID 10 (D): CB 41.400 41.847 -0.447 RESID 10 (D): H 8.230 8.534 -0.304 RESID 11 (D): N 119.000 117.469 1.531 RESID 11 (D): HA 4.690 4.723 -0.033 RESID 11 (D): C 175.500 176.067 -0.567 RESID 11 (D): CA 52.600 52.651 -0.051 RESID 11 (D): CB 41.500 41.437 0.063 RESID 11 (D): H 7.400 7.790 -0.390 RESID 12 (L): N 125.800 120.108 5.692 RESID 12 (L): HA 3.850 4.229 -0.379 RESID 12 (L): C 179.100 178.435 0.665 RESID 12 (L): CA 57.800 57.047 0.753 RESID 12 (L): CB 41.700 42.731 -1.031 RESID 12 (L): H 8.520 8.656 -0.136 RESID 13 (E): N 119.800 117.451 2.349 RESID 13 (E): HA 3.980 4.038 -0.058 RESID 13 (E): C 178.600 178.392 0.208 RESID 13 (E): CA 59.300 58.787 0.513 RESID 13 (E): CB 29.100 28.371 0.729 RESID 13 (E): H 8.140 8.321 -0.181 RESID 14 (A): N 122.200 122.974 -0.774 RESID 14 (A): HA 3.380 3.326 0.054 RESID 14 (A): C 179.300 179.257 0.043 RESID 14 (A): CA 54.400 54.425 -0.025 RESID 14 (A): CB 18.700 17.717 0.983 RESID 14 (A): H 7.460 7.793 -0.333 RESID 15 (F): N 115.400 120.035 -4.635 RESID 15 (F): HA 3.850 3.985 -0.135 RESID 15 (F): C 177.000 177.333 -0.333 RESID 15 (F): CA 57.700 61.064 -3.364 RESID 15 (F): CB 37.500 39.507 -2.007 RESID 15 (F): H 7.380 7.984 -0.604 RESID 16 (E): N 118.800 117.959 0.841 RESID 16 (E): HA 3.660 3.328 0.332 RESID 16 (E): C 178.700 178.913 -0.213 RESID 16 (E): CA 59.800 59.439 0.361 RESID 16 (E): CB 29.100 29.269 -0.169 RESID 16 (E): H 7.990 8.186 -0.196 RESID 17 (K): N 118.200 119.439 -1.239 RESID 17 (K): HA 3.780 3.953 -0.173 RESID 17 (K): C 179.000 178.745 0.255 RESID 17 (K): CA 59.600 59.478 0.122 RESID 17 (K): CB 32.400 32.496 -0.096 RESID 17 (K): H 7.550 8.043 -0.493 RESID 18 (A): N 122.400 121.601 0.799 RESID 18 (A): HA 3.890 4.002 -0.112 RESID 18 (A): C 178.900 179.596 -0.696 RESID 18 (A): CA 54.800 54.963 -0.163 RESID 18 (A): CB 17.100 18.248 -1.148 RESID 18 (A): H 8.060 7.169 0.891 RESID 19 (L): N 118.700 119.201 -0.501 RESID 19 (L): HA 3.690 3.895 -0.205 RESID 19 (L): C 177.700 178.290 -0.590 RESID 19 (L): CA 57.900 57.555 0.345 RESID 19 (L): CB 41.700 41.077 0.623 RESID 19 (L): H 8.280 7.422 0.858 RESID 20 (K): N 116.600 118.483 -1.883 RESID 20 (K): HA 3.780 3.770 0.010 RESID 20 (K): C 179.700 178.548 1.152 RESID 20 (K): CA 60.000 59.534 0.466 RESID 20 (K): CB 32.400 32.100 0.300 RESID 20 (K): H 7.760 8.134 -0.374 RESID 21 (E): N 118.700 119.181 -0.481 RESID 21 (E): HA 4.300 4.043 0.257 RESID 21 (E): C 178.500 179.400 -0.900 RESID 21 (E): CA 58.400 59.179 -0.779 RESID 21 (E): CB 29.100 29.235 -0.135 RESID 21 (E): H 7.750 7.905 -0.155 RESID 22 (M): N 119.100 119.213 -0.113 RESID 22 (M): HA 4.390 4.127 0.263 RESID 22 (M): C 178.800 178.666 0.134 RESID 22 (M): CA 57.300 58.835 -1.535 RESID 22 (M): CB 31.200 32.971 -1.771 RESID 22 (M): H 8.300 7.959 0.341 RESID 23 (I): N 120.200 119.579 0.621 RESID 23 (I): HA 3.550 3.660 -0.110 RESID 23 (I): C 177.600 177.727 -0.127 RESID 23 (I): CA 66.100 65.094 1.006 RESID 23 (I): CB 37.700 37.628 0.072 RESID 23 (I): H 8.460 8.156 0.304 RESID 24 (R): N 120.200 121.141 -0.941 RESID 24 (R): HA 3.890 3.885 0.005 RESID 24 (R): C 179.400 178.981 0.419 RESID 24 (R): CA 59.900 59.992 -0.092 RESID 24 (R): CB 30.200 30.151 0.049 RESID 24 (R): H 7.720 8.138 -0.418 RESID 25 (Q): N 117.100 118.196 -1.096 RESID 25 (Q): HA 3.930 4.076 -0.146 RESID 25 (Q): C 177.600 178.659 -1.059 RESID 25 (Q): CA 58.000 58.703 -0.703 RESID 25 (Q): CB 27.800 28.465 -0.665 RESID 25 (Q): H 8.190 7.930 0.260 RESID 26 (A): N 120.300 122.742 -2.442 RESID 26 (A): HA 3.690 4.200 -0.510 RESID 26 (A): C 179.400 179.999 -0.599 RESID 26 (A): CA 54.200 55.502 -1.302 RESID 26 (A): CB 18.300 18.333 -0.033 RESID 26 (A): H 8.240 8.301 -0.061 RESID 27 (R): N 117.500 117.494 0.006 RESID 27 (R): HA 4.070 4.116 -0.046 RESID 27 (R): C 178.900 179.358 -0.458 RESID 27 (R): CA 58.500 59.535 -1.035 RESID 27 (R): CB 29.700 29.830 -0.130 RESID 27 (R): H 8.080 8.347 -0.267 RESID 28 (K): N 119.100 119.620 -0.520 RESID 28 (K): HA 4.000 3.865 0.135 RESID 28 (K): C 176.900 175.745 1.155 RESID 28 (K): CA 58.600 58.787 -0.187 RESID 28 (K): CB 32.100 32.109 -0.009 RESID 28 (K): H 7.520 7.921 -0.401 RESID 29 (F): N 114.500 116.311 -1.811 RESID 29 (F): HA 4.930 4.829 0.101 RESID 29 (F): C 173.600 176.213 -2.613 RESID 29 (F): CA 55.800 57.039 -1.239 RESID 29 (F): CB 39.000 41.766 -2.766 RESID 29 (F): H 7.010 8.033 -1.023 RESID 30 (A): N 121.600 122.827 -1.227 RESID 30 (A): HA 4.130 4.399 -0.269 RESID 30 (A): C 176.700 177.937 -1.237 RESID 30 (A): CA 52.900 52.485 0.415 RESID 30 (A): CB 17.000 19.210 -2.210 RESID 30 (A): H 7.830 8.656 -0.826 RESID 31 (G): N 105.400 107.032 -1.632 RESID 31 (G): C 173.100 173.357 -0.257 RESID 31 (G): CA 45.100 46.810 -1.710 RESID 31 (G): H 7.950 8.303 -0.353 RESID 32 (T): N 115.700 120.907 -5.207 RESID 32 (T): HA 4.580 4.381 0.199 RESID 32 (T): C 173.100 174.213 -1.113 RESID 32 (T): CA 61.900 63.761 -1.861 RESID 32 (T): CB 70.500 69.230 1.270 RESID 32 (T): H 8.220 8.686 -0.466 RESID 33 (V): N 125.300 128.762 -3.462 RESID 33 (V): HA 5.150 4.650 0.500 RESID 33 (V): C 175.300 174.853 0.447 RESID 33 (V): CA 60.800 61.263 -0.463 RESID 33 (V): CB 34.300 32.909 1.391 RESID 33 (V): H 8.610 8.977 -0.367 RESID 34 (T): N 120.200 122.511 -2.311 RESID 34 (T): HA 4.670 5.320 -0.650 RESID 34 (T): CA 60.200 59.663 0.537 RESID 34 (T): CB 71.600 71.596 0.004 RESID 34 (T): H 8.890 8.880 0.010 RESID 35 (Y): N 118.100 122.690 -4.590 RESID 35 (Y): HA 5.720 6.462 -0.742 RESID 35 (Y): C 174.400 173.277 1.123 RESID 35 (Y): CA 56.200 55.394 0.806 RESID 35 (Y): CB 41.800 42.372 -0.572 RESID 35 (Y): H 8.360 8.658 -0.298 RESID 36 (T): N 115.200 113.740 1.460 RESID 36 (T): HA 4.400 5.229 -0.829 RESID 36 (T): CA 60.200 59.960 0.240 RESID 36 (T): CB 71.800 71.760 0.040 RESID 36 (T): H 9.020 9.040 -0.020 RESID 37 (L): N 129.300 125.636 3.664 RESID 37 (L): HA 5.020 5.339 -0.319 RESID 37 (L): C 174.900 175.224 -0.324 RESID 37 (L): CA 54.400 53.454 0.946 RESID 37 (L): CB 43.800 43.944 -0.144 RESID 37 (L): H 8.850 8.918 -0.068 RESID 38 (D): N 127.200 124.531 2.669 RESID 38 (D): HA 4.850 4.922 -0.072 RESID 38 (D): CA 53.000 53.168 -0.168 RESID 38 (D): CB 42.300 42.964 -0.664 RESID 38 (D): H 8.740 8.500 0.240 RESID 39 (G): N 114.000 116.447 -2.447 RESID 39 (G): C 174.000 174.450 -0.450 RESID 39 (G): CA 47.400 47.291 0.109 RESID 39 (G): H 8.700 9.055 -0.355 RESID 40 (N): N 124.400 121.171 3.229 RESID 40 (N): HA 5.070 4.961 0.109 RESID 40 (N): C 173.100 174.560 -1.460 RESID 40 (N): CA 53.200 52.341 0.859 RESID 40 (N): CB 39.300 39.833 -0.533 RESID 40 (N): H 8.740 8.312 0.428 RESID 41 (D): N 118.500 120.486 -1.986 RESID 41 (D): HA 5.410 5.039 0.371 RESID 41 (D): C 173.600 174.644 -1.044 RESID 41 (D): CA 53.700 53.726 -0.026 RESID 41 (D): CB 43.800 41.664 2.136 RESID 41 (D): H 7.980 7.930 0.050 RESID 42 (L): N 125.100 126.845 -1.745 RESID 42 (L): HA 4.960 5.050 -0.090 RESID 42 (L): C 173.600 174.995 -1.395 RESID 42 (L): CA 53.400 53.998 -0.598 RESID 42 (L): CB 43.700 44.269 -0.569 RESID 42 (L): H 8.520 9.376 -0.856 RESID 43 (E): N 127.800 126.379 1.421 RESID 43 (E): HA 5.280 4.793 0.487 RESID 43 (E): C 174.900 175.420 -0.520 RESID 43 (E): CA 54.500 56.140 -1.640 RESID 43 (E): CB 32.000 30.297 1.703 RESID 43 (E): H 8.990 9.192 -0.202 RESID 44 (I): N 126.300 127.119 -0.819 RESID 44 (I): HA 4.760 4.777 -0.017 RESID 44 (I): C 173.800 174.357 -0.557 RESID 44 (I): CA 60.000 60.468 -0.468 RESID 44 (I): CB 41.200 38.665 2.535 RESID 44 (I): H 9.590 9.351 0.239 RESID 45 (R): N 127.800 129.050 -1.250 RESID 45 (R): HA 5.250 5.601 -0.351 RESID 45 (R): C 175.300 174.656 0.644 RESID 45 (R): CA 55.000 54.765 0.235 RESID 45 (R): CB 31.700 32.522 -0.822 RESID 45 (R): H 9.130 9.539 -0.409 RESID 46 (I): N 125.800 128.802 -3.002 RESID 46 (I): HA 5.150 4.887 0.263 RESID 46 (I): C 175.600 175.294 0.306 RESID 46 (I): CA 60.100 60.862 -0.762 RESID 46 (I): CB 39.900 39.180 0.720 RESID 46 (I): H 9.180 9.099 0.081 RESID 47 (T): N 118.800 121.018 -2.218 RESID 47 (T): HA 5.010 4.757 0.253 RESID 47 (T): C 174.300 175.027 -0.727 RESID 47 (T): CA 60.100 61.251 -1.151 RESID 47 (T): CB 70.900 71.529 -0.629 RESID 47 (T): H 9.020 8.996 0.024 RESID 48 (G): N 109.000 114.541 -5.541 RESID 48 (G): C 174.700 173.942 0.758 RESID 48 (G): CA 46.200 46.939 -0.739 RESID 48 (G): H 8.350 8.432 -0.082 RESID 49 (V): N 114.200 113.560 0.640 RESID 49 (V): HA 4.260 4.784 -0.524 RESID 49 (V): CA 58.200 58.071 0.129 RESID 49 (V): CB 32.500 33.655 -1.155 RESID 49 (V): H 7.760 7.664 0.096 RESID 50 (P): HA 4.580 4.566 0.014 RESID 50 (P): C 177.200 177.474 -0.274 RESID 50 (P): CA 61.800 63.107 -1.307 RESID 50 (P): CB 32.500 31.819 0.681 RESID 51 (E): N 123.400 123.411 -0.011 RESID 51 (E): HA 4.000 3.960 0.040 RESID 51 (E): C 178.500 178.656 -0.156 RESID 51 (E): CA 59.500 59.133 0.367 RESID 51 (E): CB 29.300 28.934 0.366 RESID 51 (E): H 8.890 8.623 0.267 RESID 52 (Q): N 115.200 119.414 -4.214 RESID 52 (Q): HA 4.100 4.047 0.053 RESID 52 (Q): C 177.300 177.799 -0.499 RESID 52 (Q): CA 58.600 58.651 -0.051 RESID 52 (Q): CB 27.700 27.816 -0.116 RESID 52 (Q): H 8.910 8.276 0.634 RESID 53 (V): N 114.900 120.805 -5.905 RESID 53 (V): HA 4.120 3.556 0.564 RESID 53 (V): C 176.100 177.555 -1.455 RESID 53 (V): CA 62.100 66.461 -4.361 RESID 53 (V): CB 31.900 30.969 0.931 RESID 53 (V): H 7.080 7.495 -0.415 RESID 54 (R): N 121.500 120.142 1.358 RESID 54 (R): HA 3.620 3.932 -0.312 RESID 54 (R): C 177.100 178.710 -1.610 RESID 54 (R): CA 60.400 59.395 1.005 RESID 54 (R): CB 29.700 29.844 -0.144 RESID 54 (R): H 7.510 8.116 -0.606 RESID 55 (K): N 116.800 118.352 -1.552 RESID 55 (K): HA 3.890 4.069 -0.179 RESID 55 (K): C 176.000 179.572 -3.572 RESID 55 (K): CA 59.600 59.833 -0.233 RESID 55 (K): CB 31.800 32.213 -0.413 RESID 55 (K): H 8.170 7.926 0.244 RESID 56 (E): N 120.200 120.233 -0.033 RESID 56 (E): HA 4.050 4.058 -0.008 RESID 56 (E): CA 59.100 58.956 0.144 RESID 56 (E): CB 29.200 29.810 -0.610 RESID 56 (E): H 7.600 7.903 -0.303 RESID 57 (L): N 120.200 120.524 -0.324 RESID 57 (L): HA 3.970 3.943 0.027 RESID 57 (L): C 178.300 178.786 -0.486 RESID 57 (L): CA 57.700 57.915 -0.215 RESID 57 (L): CB 42.000 41.357 0.643 RESID 57 (L): H 7.980 8.259 -0.279 RESID 58 (A): N 120.600 121.490 -0.890 RESID 58 (A): HA 3.400 3.899 -0.499 RESID 58 (A): C 178.600 178.950 -0.350 RESID 58 (A): CA 55.200 55.385 -0.185 RESID 58 (A): CB 17.600 17.886 -0.286 RESID 58 (A): H 7.820 8.046 -0.226 RESID 59 (K): N 116.600 118.388 -1.788 RESID 59 (K): HA 3.990 4.162 -0.172 RESID 59 (K): C 179.900 177.954 1.946 RESID 59 (K): CA 59.400 59.245 0.155 RESID 59 (K): CB 32.000 31.952 0.048 RESID 59 (K): H 7.630 7.754 -0.124 RESID 60 (E): N 120.700 118.716 1.984 RESID 60 (E): HA 4.390 4.087 0.303 RESID 60 (E): C 178.100 178.792 -0.692 RESID 60 (E): CA 58.100 58.847 -0.747 RESID 60 (E): CB 28.800 29.141 -0.341 RESID 60 (E): H 7.950 8.174 -0.224 RESID 61 (A): N 122.400 122.180 0.220 RESID 61 (A): HA 4.160 4.368 -0.208 RESID 61 (A): C 179.100 180.121 -1.021 RESID 61 (A): CA 56.000 54.995 1.005 RESID 61 (A): CB 17.300 18.322 -1.022 RESID 61 (A): H 8.300 8.124 0.176 RESID 62 (E): N 115.600 117.869 -2.269 RESID 62 (E): HA 4.040 3.943 0.097 RESID 62 (E): C 179.200 179.205 -0.005 RESID 62 (E): CA 59.200 59.533 -0.333 RESID 62 (E): CB 29.300 29.343 -0.043 RESID 62 (E): H 8.100 7.744 0.356 RESID 63 (R): N 122.800 120.465 2.335 RESID 63 (R): HA 4.040 4.035 0.005 RESID 63 (R): C 179.100 179.027 0.073 RESID 63 (R): CA 59.600 58.904 0.696 RESID 63 (R): CB 29.800 29.771 0.029 RESID 63 (R): H 8.250 7.483 0.767 RESID 64 (L): N 120.800 120.138 0.662 RESID 64 (L): HA 3.870 4.005 -0.135 RESID 64 (L): C 178.200 179.145 -0.945 RESID 64 (L): CA 57.500 58.010 -0.510 RESID 64 (L): CB 42.300 41.639 0.661 RESID 64 (L): H 8.460 8.437 0.023 RESID 65 (A): N 120.200 122.201 -2.001 RESID 65 (A): HA 4.050 4.312 -0.262 RESID 65 (A): C 179.500 179.896 -0.396 RESID 65 (A): CA 55.200 55.861 -0.661 RESID 65 (A): CB 17.900 18.786 -0.886 RESID 65 (A): H 8.190 8.590 -0.400 RESID 66 (K): N 116.500 117.534 -1.034 RESID 66 (K): HA 4.190 4.056 0.134 RESID 66 (K): C 178.800 179.013 -0.213 RESID 66 (K): CA 58.900 59.332 -0.432 RESID 66 (K): CB 32.300 32.105 0.195 RESID 66 (K): H 7.700 8.088 -0.388 RESID 67 (E): N 120.200 119.714 0.486 RESID 67 (E): HA 3.840 3.916 -0.076 RESID 67 (E): C 178.000 178.190 -0.190 RESID 67 (E): CA 59.100 59.178 -0.078 RESID 67 (E): CB 29.300 29.304 -0.004 RESID 67 (E): H 8.270 8.008 0.262 RESID 68 (F): N 113.400 115.599 -2.199 RESID 68 (F): HA 4.760 4.583 0.177 RESID 68 (F): C 174.400 174.656 -0.256 RESID 68 (F): CA 56.300 57.787 -1.487 RESID 68 (F): CB 39.400 39.715 -0.315 RESID 68 (F): H 7.800 7.632 0.168 RESID 69 (N): N 118.200 113.779 4.421 RESID 69 (N): HA 4.510 4.344 0.166 RESID 69 (N): CA 54.200 54.633 -0.433 RESID 69 (N): CB 37.000 36.928 0.072 RESID 69 (N): H 7.950 7.906 0.044 RESID 70 (I): N 113.900 114.560 -0.660 RESID 70 (I): HA 4.950 4.770 0.180 RESID 70 (I): CA 59.800 59.269 0.531 RESID 70 (I): CB 40.000 40.508 -0.508 RESID 70 (I): H 8.480 7.684 0.796 RESID 71 (T): N 113.600 118.388 -4.788 RESID 71 (T): HA 4.820 5.032 -0.212 RESID 71 (T): C 173.500 173.977 -0.477 RESID 71 (T): CA 61.500 62.080 -0.580 RESID 71 (T): CB 71.200 70.711 0.489 RESID 71 (T): H 8.520 8.440 0.080 RESID 72 (V): N 122.600 123.471 -0.871 RESID 72 (V): HA 5.330 4.825 0.505 RESID 72 (V): C 173.200 173.797 -0.597 RESID 72 (V): CA 59.200 60.404 -1.204 RESID 72 (V): CB 35.800 35.315 0.485 RESID 72 (V): H 8.720 8.706 0.014 RESID 73 (T): N 119.300 119.633 -0.333 RESID 73 (T): HA 4.410 5.395 -0.985 RESID 73 (T): CA 60.100 59.180 0.920 RESID 73 (T): CB 71.800 71.937 -0.137 RESID 73 (T): H 8.430 8.625 -0.195 RESID 74 (Y): N 118.100 118.756 -0.656 RESID 74 (Y): HA 5.530 6.051 -0.521 RESID 74 (Y): CA 55.900 55.637 0.263 RESID 74 (Y): CB 41.600 41.708 -0.108 RESID 74 (Y): H 8.120 8.866 -0.746 RESID 75 (T): N 115.000 117.684 -2.684 RESID 75 (T): HA 4.590 4.972 -0.382 RESID 75 (T): CA 60.700 61.125 -0.425 RESID 75 (T): CB 71.700 72.589 -0.889 RESID 75 (T): H 8.810 9.226 -0.416 RESID 76 (I): N 124.400 126.457 -2.057 RESID 76 (I): HA 4.800 4.702 0.098 RESID 76 (I): C 175.300 174.939 0.361 RESID 76 (I): CA 59.900 60.392 -0.492 RESID 76 (I): CB 39.500 38.012 1.488 RESID 76 (I): H 8.650 8.910 -0.260 RESID 77 (R): N 125.900 127.676 -1.776 RESID 77 (R): HA 4.570 4.673 -0.103 RESID 77 (R): CA 55.100 55.879 -0.779 RESID 77 (R): CB 32.500 30.750 1.750 RESID 77 (R): H 8.680 9.067 -0.387 RESID 78 (L): N 124.400 127.714 -3.314 RESID 78 (L): HA 4.320 4.907 -0.587 RESID 78 (L): C 177.000 175.448 1.552 RESID 78 (L): CA 55.200 53.971 1.229 RESID 78 (L): CB 42.200 43.696 -1.496 RESID 78 (L): H 8.500 8.881 -0.381 RESID 79 (E): N 121.300 128.006 -6.706 RESID 79 (E): HA 4.150 4.994 -0.844 RESID 79 (E): C 173.700 175.577 -1.877 RESID 79 (E): CA 55.400 55.402 -0.002 RESID 79 (E): CB 30.100 30.972 -0.872 RESID 79 (E): H 8.310 8.925 -0.615 RESID 80 (H): N 125.300 124.807 0.493 RESID 80 (H): HA 4.580 4.928 -0.348 RESID 80 (H): CA 57.100 56.621 0.479 RESID 80 (H): CB 30.300 32.598 -2.298 RESID 80 (H): H 8.090 8.592 -0.502 N HA C CA CB H RESID 2 (E): -0.161 0.427 -0.549 -1.256 0.764 -0.161 RESID 3 (M): -0.219 -0.010 -1.558 0.731 2.513 -0.219 RESID 4 (D): -0.486 0.630 -0.373 -0.469 -0.113 -0.486 RESID 5 (I): 0.297 -0.513 -1.074 -0.122 0.769 0.297 RESID 6 (R): -0.071 -0.097 0.197 -0.239 0.040 -0.071 RESID 7 (F): 0.166 0.773 -0.003 -1.518 1.247 0.166 RESID 8 (R): -0.144 0.341 0.450 -0.038 0.497 -0.144 RESID 9 (G): -0.250 9999.999 -3.288 0.931 9999.999 -0.250 RESID 10 (D): -0.304 0.236 -0.881 -3.418 -0.447 -0.304 RESID 11 (D): -0.390 -0.033 -0.567 -0.051 0.063 -0.390 RESID 12 (L): -0.136 -0.379 0.665 0.753 -1.031 -0.136 RESID 13 (E): -0.181 -0.058 0.208 0.513 0.729 -0.181 RESID 14 (A): -0.333 0.054 0.043 -0.025 0.983 -0.333 RESID 15 (F): -0.604 -0.135 -0.333 -3.364 -2.007 -0.604 RESID 16 (E): -0.196 0.332 -0.213 0.361 -0.169 -0.196 RESID 17 (K): -0.493 -0.173 0.255 0.122 -0.096 -0.493 RESID 18 (A): 0.891 -0.112 -0.696 -0.163 -1.148 0.891 RESID 19 (L): 0.858 -0.205 -0.590 0.345 0.623 0.858 RESID 20 (K): -0.374 0.010 1.152 0.466 0.300 -0.374 RESID 21 (E): -0.155 0.257 -0.900 -0.779 -0.135 -0.155 RESID 22 (M): 0.341 0.263 0.134 -1.535 -1.771 0.341 RESID 23 (I): 0.304 -0.110 -0.127 1.006 0.072 0.304 RESID 24 (R): -0.418 0.005 0.419 -0.092 0.049 -0.418 RESID 25 (Q): 0.260 -0.146 -1.059 -0.703 -0.665 0.260 RESID 26 (A): -0.061 -0.510 -0.599 -1.302 -0.033 -0.061 RESID 27 (R): -0.267 -0.046 -0.458 -1.035 -0.130 -0.267 RESID 28 (K): -0.401 0.135 1.155 -0.187 -0.009 -0.401 RESID 29 (F): -1.023 0.101 -2.613 -1.239 -2.766 -1.023 RESID 30 (A): -0.826 -0.269 -1.237 0.415 -2.210 -0.826 RESID 31 (G): -0.353 9999.999 -0.257 -1.710 9999.999 -0.353 RESID 32 (T): -0.466 0.199 -1.113 -1.861 1.270 -0.466 RESID 33 (V): -0.367 0.500 0.447 -0.463 1.391 -0.367 RESID 34 (T): 0.010 -0.650 9999.999 0.537 0.004 0.010 RESID 35 (Y): -0.298 -0.742 1.123 0.806 -0.572 -0.298 RESID 36 (T): -0.020 -0.829 9999.999 0.240 0.040 -0.020 RESID 37 (L): -0.068 -0.319 -0.324 0.946 -0.144 -0.068 RESID 38 (D): 0.240 -0.072 9999.999 -0.168 -0.664 0.240 RESID 39 (G): -0.355 9999.999 -0.450 0.109 9999.999 -0.355 RESID 40 (N): 0.428 0.109 -1.460 0.859 -0.533 0.428 RESID 41 (D): 0.050 0.371 -1.044 -0.026 2.136 0.050 RESID 42 (L): -0.856 -0.090 -1.395 -0.598 -0.569 -0.856 RESID 43 (E): -0.202 0.487 -0.520 -1.640 1.703 -0.202 RESID 44 (I): 0.239 -0.017 -0.557 -0.468 2.535 0.239 RESID 45 (R): -0.409 -0.351 0.644 0.235 -0.822 -0.409 RESID 46 (I): 0.081 0.263 0.306 -0.762 0.720 0.081 RESID 47 (T): 0.024 0.253 -0.727 -1.151 -0.629 0.024 RESID 48 (G): -0.082 9999.999 0.758 -0.739 9999.999 -0.082 RESID 49 (V): 0.096 -0.524 9999.999 0.129 -1.155 0.096 RESID 50 (P): 9999.999 0.014 -0.274 -1.307 0.681 9999.999 RESID 51 (E): 0.267 0.040 -0.156 0.367 0.366 0.267 RESID 52 (Q): 0.634 0.053 -0.499 -0.051 -0.116 0.634 RESID 53 (V): -0.415 0.564 -1.455 -4.361 0.931 -0.415 RESID 54 (R): -0.606 -0.312 -1.610 1.005 -0.144 -0.606 RESID 55 (K): 0.244 -0.179 -3.572 -0.233 -0.413 0.244 RESID 56 (E): -0.303 -0.008 9999.999 0.144 -0.610 -0.303 RESID 57 (L): -0.279 0.027 -0.486 -0.215 0.643 -0.279 RESID 58 (A): -0.226 -0.499 -0.350 -0.185 -0.286 -0.226 RESID 59 (K): -0.124 -0.172 1.946 0.155 0.048 -0.124 RESID 60 (E): -0.224 0.303 -0.692 -0.747 -0.341 -0.224 RESID 61 (A): 0.176 -0.208 -1.021 1.005 -1.022 0.176 RESID 62 (E): 0.356 0.097 -0.005 -0.333 -0.043 0.356 RESID 63 (R): 0.767 0.005 0.073 0.696 0.029 0.767 RESID 64 (L): 0.023 -0.135 -0.945 -0.510 0.661 0.023 RESID 65 (A): -0.400 -0.262 -0.396 -0.661 -0.886 -0.400 RESID 66 (K): -0.388 0.134 -0.213 -0.432 0.195 -0.388 RESID 67 (E): 0.262 -0.076 -0.190 -0.078 -0.004 0.262 RESID 68 (F): 0.168 0.177 -0.256 -1.487 -0.315 0.168 RESID 69 (N): 0.044 0.166 9999.999 -0.433 0.072 0.044 RESID 70 (I): 0.796 0.180 9999.999 0.531 -0.508 0.796 RESID 71 (T): 0.080 -0.212 -0.477 -0.580 0.489 0.080 RESID 72 (V): 0.014 0.505 -0.597 -1.204 0.485 0.014 RESID 73 (T): -0.195 -0.985 9999.999 0.920 -0.137 -0.195 RESID 74 (Y): -0.746 -0.521 9999.999 0.263 -0.108 -0.746 RESID 75 (T): -0.416 -0.382 9999.999 -0.425 -0.889 -0.416 RESID 76 (I): -0.260 0.098 0.361 -0.492 1.488 -0.260 RESID 77 (R): -0.387 -0.103 9999.999 -0.779 1.750 -0.387 RESID 78 (L): -0.381 -0.587 1.552 1.229 -1.496 -0.381 RESID 79 (E): -0.615 -0.844 -1.877 -0.002 -0.872 -0.615 RESID 80 (H): -0.502 -0.348 9999.999 0.479 -2.298 -0.502 Std.dev. of prediction error for N: 2.38609 ppm Average of prediction error for N: 0.985564 (> 3*2.38609/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.58406 ppm RMS(OBS, PRED) for HA (n=83): 0.352443 ppm Std.dev. of prediction error for C: 0.964369 ppm Average of prediction error for C: 0.420117 (> 3*0.964369/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.05318 ppm RMS(OBS, PRED) for CA (n=79): 1.05752 ppm RMS(OBS, PRED) for CB (n=75): 1.01356 ppm RMS(OBS, PRED) for H (n=78): 0.403731 ppm ############################################################################ For conformer 6: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.632 -4.532 RESID 2 (E): HA 5.260 5.288 -0.028 RESID 2 (E): C 174.300 175.203 -0.903 RESID 2 (E): CA 54.300 54.650 -0.350 RESID 2 (E): CB 32.400 33.952 -1.552 RESID 2 (E): H 8.720 9.217 -0.497 RESID 3 (M): N 122.600 119.861 2.739 RESID 3 (M): HA 5.120 5.493 -0.373 RESID 3 (M): C 172.600 173.718 -1.118 RESID 3 (M): CA 54.600 53.791 0.809 RESID 3 (M): CB 37.000 35.127 1.873 RESID 3 (M): H 8.990 8.871 0.119 RESID 4 (D): N 126.300 124.266 2.034 RESID 4 (D): HA 5.650 4.985 0.665 RESID 4 (D): C 175.000 175.028 -0.028 RESID 4 (D): CA 52.600 53.660 -1.060 RESID 4 (D): CB 41.800 41.527 0.273 RESID 4 (D): H 8.810 9.138 -0.328 RESID 5 (I): N 124.600 126.235 -1.635 RESID 5 (I): HA 4.470 4.760 -0.290 RESID 5 (I): C 173.600 174.791 -1.191 RESID 5 (I): CA 60.500 60.482 0.018 RESID 5 (I): CB 41.100 38.453 2.647 RESID 5 (I): H 9.520 9.387 0.133 RESID 6 (R): N 127.500 126.400 1.100 RESID 6 (R): HA 5.410 5.632 -0.222 RESID 6 (R): C 175.300 175.167 0.133 RESID 6 (R): CA 54.400 55.082 -0.682 RESID 6 (R): CB 32.500 32.184 0.316 RESID 6 (R): H 8.970 8.974 -0.004 RESID 7 (F): N 125.400 121.644 3.756 RESID 7 (F): HA 5.720 5.180 0.540 RESID 7 (F): C 174.800 174.716 0.084 RESID 7 (F): CA 56.000 56.851 -0.851 RESID 7 (F): CB 42.300 40.954 1.346 RESID 7 (F): H 9.530 9.302 0.228 RESID 8 (R): N 121.100 124.167 -3.067 RESID 8 (R): HA 5.700 5.237 0.463 RESID 8 (R): C 175.400 175.271 0.129 RESID 8 (R): CA 54.500 55.014 -0.514 RESID 8 (R): CB 33.800 33.650 0.150 RESID 8 (R): H 8.770 9.337 -0.567 RESID 9 (G): N 111.500 112.687 -1.187 RESID 9 (G): C 171.200 171.384 -0.184 RESID 9 (G): CA 45.200 45.674 -0.474 RESID 9 (G): H 8.630 8.466 0.164 RESID 10 (D): N 117.300 120.729 -3.429 RESID 10 (D): HA 4.710 5.030 -0.320 RESID 10 (D): C 175.300 174.681 0.619 RESID 10 (D): CA 53.400 53.505 -0.105 RESID 10 (D): CB 41.400 39.503 1.897 RESID 10 (D): H 8.230 8.426 -0.196 RESID 11 (D): N 119.000 124.561 -5.561 RESID 11 (D): HA 4.690 5.062 -0.372 RESID 11 (D): C 175.500 175.436 0.064 RESID 11 (D): CA 52.600 53.603 -1.003 RESID 11 (D): CB 41.500 44.097 -2.597 RESID 11 (D): H 7.400 7.834 -0.434 RESID 12 (L): N 125.800 124.460 1.340 RESID 12 (L): HA 3.850 4.399 -0.549 RESID 12 (L): C 179.100 178.840 0.260 RESID 12 (L): CA 57.800 56.791 1.009 RESID 12 (L): CB 41.700 43.254 -1.554 RESID 12 (L): H 8.520 8.434 0.086 RESID 13 (E): N 119.800 118.244 1.556 RESID 13 (E): HA 3.980 4.125 -0.145 RESID 13 (E): C 178.600 179.511 -0.911 RESID 13 (E): CA 59.300 59.278 0.022 RESID 13 (E): CB 29.100 28.364 0.736 RESID 13 (E): H 8.140 8.325 -0.185 RESID 14 (A): N 122.200 122.766 -0.566 RESID 14 (A): HA 3.380 3.378 0.002 RESID 14 (A): C 179.300 179.224 0.076 RESID 14 (A): CA 54.400 54.497 -0.097 RESID 14 (A): CB 18.700 17.874 0.826 RESID 14 (A): H 7.460 8.194 -0.734 RESID 15 (F): N 115.400 119.969 -4.569 RESID 15 (F): HA 3.850 3.950 -0.100 RESID 15 (F): C 177.000 177.082 -0.082 RESID 15 (F): CA 57.700 61.149 -3.449 RESID 15 (F): CB 37.500 39.531 -2.031 RESID 15 (F): H 7.380 8.146 -0.766 RESID 16 (E): N 118.800 119.264 -0.464 RESID 16 (E): HA 3.660 3.487 0.173 RESID 16 (E): C 178.700 178.424 0.276 RESID 16 (E): CA 59.800 59.675 0.125 RESID 16 (E): CB 29.100 28.991 0.109 RESID 16 (E): H 7.990 8.388 -0.398 RESID 17 (K): N 118.200 118.762 -0.562 RESID 17 (K): HA 3.780 3.888 -0.108 RESID 17 (K): C 179.000 178.975 0.025 RESID 17 (K): CA 59.600 59.157 0.443 RESID 17 (K): CB 32.400 32.126 0.274 RESID 17 (K): H 7.550 7.907 -0.357 RESID 18 (A): N 122.400 121.550 0.850 RESID 18 (A): HA 3.890 3.900 -0.010 RESID 18 (A): C 178.900 179.888 -0.988 RESID 18 (A): CA 54.800 54.692 0.108 RESID 18 (A): CB 17.100 17.474 -0.374 RESID 18 (A): H 8.060 7.781 0.279 RESID 19 (L): N 118.700 119.384 -0.684 RESID 19 (L): HA 3.690 3.778 -0.088 RESID 19 (L): C 177.700 178.205 -0.505 RESID 19 (L): CA 57.900 57.546 0.354 RESID 19 (L): CB 41.700 41.333 0.367 RESID 19 (L): H 8.280 7.557 0.723 RESID 20 (K): N 116.600 118.683 -2.083 RESID 20 (K): HA 3.780 3.772 0.008 RESID 20 (K): C 179.700 178.358 1.342 RESID 20 (K): CA 60.000 59.468 0.532 RESID 20 (K): CB 32.400 31.995 0.405 RESID 20 (K): H 7.760 7.979 -0.219 RESID 21 (E): N 118.700 118.884 -0.184 RESID 21 (E): HA 4.300 4.015 0.285 RESID 21 (E): C 178.500 179.552 -1.052 RESID 21 (E): CA 58.400 59.337 -0.937 RESID 21 (E): CB 29.100 29.288 -0.188 RESID 21 (E): H 7.750 8.113 -0.363 RESID 22 (M): N 119.100 118.960 0.140 RESID 22 (M): HA 4.390 4.231 0.159 RESID 22 (M): C 178.800 178.714 0.086 RESID 22 (M): CA 57.300 58.545 -1.245 RESID 22 (M): CB 31.200 32.232 -1.032 RESID 22 (M): H 8.300 7.829 0.471 RESID 23 (I): N 120.200 119.526 0.674 RESID 23 (I): HA 3.550 3.643 -0.093 RESID 23 (I): C 177.600 177.782 -0.182 RESID 23 (I): CA 66.100 65.253 0.847 RESID 23 (I): CB 37.700 37.482 0.218 RESID 23 (I): H 8.460 7.903 0.557 RESID 24 (R): N 120.200 121.320 -1.120 RESID 24 (R): HA 3.890 3.875 0.015 RESID 24 (R): C 179.400 178.889 0.511 RESID 24 (R): CA 59.900 59.845 0.055 RESID 24 (R): CB 30.200 29.985 0.215 RESID 24 (R): H 7.720 8.019 -0.299 RESID 25 (Q): N 117.100 118.307 -1.207 RESID 25 (Q): HA 3.930 4.014 -0.084 RESID 25 (Q): C 177.600 178.341 -0.741 RESID 25 (Q): CA 58.000 58.579 -0.579 RESID 25 (Q): CB 27.800 28.333 -0.533 RESID 25 (Q): H 8.190 7.915 0.275 RESID 26 (A): N 120.300 122.796 -2.496 RESID 26 (A): HA 3.690 4.334 -0.644 RESID 26 (A): C 179.400 180.232 -0.832 RESID 26 (A): CA 54.200 55.152 -0.952 RESID 26 (A): CB 18.300 18.324 -0.024 RESID 26 (A): H 8.240 8.311 -0.071 RESID 27 (R): N 117.500 117.559 -0.059 RESID 27 (R): HA 4.070 4.093 -0.023 RESID 27 (R): C 178.900 177.871 1.029 RESID 27 (R): CA 58.500 59.366 -0.866 RESID 27 (R): CB 29.700 29.863 -0.163 RESID 27 (R): H 8.080 8.272 -0.192 RESID 28 (K): N 119.100 116.824 2.276 RESID 28 (K): HA 4.000 4.093 -0.093 RESID 28 (K): C 176.900 175.718 1.182 RESID 28 (K): CA 58.600 57.514 1.086 RESID 28 (K): CB 32.100 32.563 -0.463 RESID 28 (K): H 7.520 7.618 -0.098 RESID 29 (F): N 114.500 118.047 -3.547 RESID 29 (F): HA 4.930 5.002 -0.072 RESID 29 (F): C 173.600 174.639 -1.039 RESID 29 (F): CA 55.800 56.837 -1.037 RESID 29 (F): CB 39.000 41.487 -2.487 RESID 29 (F): H 7.010 7.642 -0.632 RESID 30 (A): N 121.600 125.260 -3.660 RESID 30 (A): HA 4.130 4.593 -0.463 RESID 30 (A): C 176.700 176.776 -0.076 RESID 30 (A): CA 52.900 51.345 1.555 RESID 30 (A): CB 17.000 17.952 -0.952 RESID 30 (A): H 7.830 8.683 -0.853 RESID 31 (G): N 105.400 107.902 -2.502 RESID 31 (G): C 173.100 172.243 0.857 RESID 31 (G): CA 45.100 44.526 0.574 RESID 31 (G): H 7.950 8.300 -0.350 RESID 32 (T): N 115.700 115.795 -0.095 RESID 32 (T): HA 4.580 4.982 -0.402 RESID 32 (T): C 173.100 173.970 -0.870 RESID 32 (T): CA 61.900 61.689 0.211 RESID 32 (T): CB 70.500 70.162 0.338 RESID 32 (T): H 8.220 8.471 -0.251 RESID 33 (V): N 125.300 128.102 -2.802 RESID 33 (V): HA 5.150 5.033 0.117 RESID 33 (V): C 175.300 174.291 1.009 RESID 33 (V): CA 60.800 61.102 -0.302 RESID 33 (V): CB 34.300 34.281 0.019 RESID 33 (V): H 8.610 9.092 -0.482 RESID 34 (T): N 120.200 122.046 -1.846 RESID 34 (T): HA 4.670 5.327 -0.657 RESID 34 (T): CA 60.200 59.189 1.011 RESID 34 (T): CB 71.600 72.652 -1.052 RESID 34 (T): H 8.890 8.963 -0.073 RESID 35 (Y): N 118.100 120.137 -2.037 RESID 35 (Y): HA 5.720 6.068 -0.348 RESID 35 (Y): C 174.400 172.789 1.611 RESID 35 (Y): CA 56.200 56.218 -0.018 RESID 35 (Y): CB 41.800 41.340 0.460 RESID 35 (Y): H 8.360 8.788 -0.428 RESID 36 (T): N 115.200 115.839 -0.639 RESID 36 (T): HA 4.400 5.014 -0.614 RESID 36 (T): CA 60.200 60.055 0.145 RESID 36 (T): CB 71.800 71.400 0.400 RESID 36 (T): H 9.020 8.807 0.213 RESID 37 (L): N 129.300 128.842 0.458 RESID 37 (L): HA 5.020 4.953 0.067 RESID 37 (L): C 174.900 174.531 0.369 RESID 37 (L): CA 54.400 54.155 0.245 RESID 37 (L): CB 43.800 41.508 2.292 RESID 37 (L): H 8.850 8.885 -0.035 RESID 38 (D): N 127.200 125.409 1.791 RESID 38 (D): HA 4.850 4.961 -0.111 RESID 38 (D): CA 53.000 52.543 0.457 RESID 38 (D): CB 42.300 42.142 0.158 RESID 38 (D): H 8.740 8.597 0.143 RESID 39 (G): N 114.000 116.083 -2.083 RESID 39 (G): C 174.000 174.445 -0.445 RESID 39 (G): CA 47.400 47.302 0.098 RESID 39 (G): H 8.700 8.927 -0.227 RESID 40 (N): N 124.400 121.067 3.333 RESID 40 (N): HA 5.070 4.971 0.099 RESID 40 (N): C 173.100 174.684 -1.584 RESID 40 (N): CA 53.200 52.252 0.948 RESID 40 (N): CB 39.300 39.570 -0.270 RESID 40 (N): H 8.740 8.282 0.458 RESID 41 (D): N 118.500 120.042 -1.542 RESID 41 (D): HA 5.410 5.215 0.195 RESID 41 (D): C 173.600 174.071 -0.471 RESID 41 (D): CA 53.700 52.806 0.894 RESID 41 (D): CB 43.800 43.911 -0.111 RESID 41 (D): H 7.980 7.768 0.212 RESID 42 (L): N 125.100 126.524 -1.424 RESID 42 (L): HA 4.960 5.155 -0.195 RESID 42 (L): C 173.600 175.094 -1.494 RESID 42 (L): CA 53.400 53.847 -0.447 RESID 42 (L): CB 43.700 44.571 -0.871 RESID 42 (L): H 8.520 9.158 -0.638 RESID 43 (E): N 127.800 126.651 1.149 RESID 43 (E): HA 5.280 4.790 0.490 RESID 43 (E): C 174.900 175.591 -0.691 RESID 43 (E): CA 54.500 56.201 -1.701 RESID 43 (E): CB 32.000 30.490 1.510 RESID 43 (E): H 8.990 8.911 0.079 RESID 44 (I): N 126.300 126.294 0.006 RESID 44 (I): HA 4.760 5.140 -0.380 RESID 44 (I): C 173.800 174.221 -0.421 RESID 44 (I): CA 60.000 60.469 -0.469 RESID 44 (I): CB 41.200 39.688 1.512 RESID 44 (I): H 9.590 9.494 0.096 RESID 45 (R): N 127.800 129.188 -1.388 RESID 45 (R): HA 5.250 5.205 0.045 RESID 45 (R): C 175.300 174.803 0.497 RESID 45 (R): CA 55.000 54.833 0.167 RESID 45 (R): CB 31.700 32.949 -1.249 RESID 45 (R): H 9.130 9.229 -0.099 RESID 46 (I): N 125.800 128.679 -2.879 RESID 46 (I): HA 5.150 5.052 0.098 RESID 46 (I): C 175.600 175.324 0.276 RESID 46 (I): CA 60.100 60.156 -0.056 RESID 46 (I): CB 39.900 39.292 0.608 RESID 46 (I): H 9.180 8.990 0.190 RESID 47 (T): N 118.800 121.175 -2.375 RESID 47 (T): HA 5.010 4.694 0.316 RESID 47 (T): C 174.300 174.959 -0.659 RESID 47 (T): CA 60.100 61.365 -1.265 RESID 47 (T): CB 70.900 71.389 -0.489 RESID 47 (T): H 9.020 9.025 -0.005 RESID 48 (G): N 109.000 114.220 -5.220 RESID 48 (G): C 174.700 173.923 0.777 RESID 48 (G): CA 46.200 46.374 -0.174 RESID 48 (G): H 8.350 8.784 -0.434 RESID 49 (V): N 114.200 116.221 -2.021 RESID 49 (V): HA 4.260 4.425 -0.165 RESID 49 (V): CA 58.200 57.929 0.271 RESID 49 (V): CB 32.500 33.305 -0.805 RESID 49 (V): H 7.760 7.576 0.184 RESID 50 (P): HA 4.580 4.497 0.083 RESID 50 (P): C 177.200 177.446 -0.246 RESID 50 (P): CA 61.800 63.118 -1.318 RESID 50 (P): CB 32.500 32.156 0.344 RESID 51 (E): N 123.400 123.230 0.170 RESID 51 (E): HA 4.000 3.912 0.088 RESID 51 (E): C 178.500 178.484 0.016 RESID 51 (E): CA 59.500 59.008 0.492 RESID 51 (E): CB 29.300 28.939 0.361 RESID 51 (E): H 8.890 8.618 0.272 RESID 52 (Q): N 115.200 119.574 -4.374 RESID 52 (Q): HA 4.100 4.092 0.008 RESID 52 (Q): C 177.300 177.361 -0.061 RESID 52 (Q): CA 58.600 58.500 0.100 RESID 52 (Q): CB 27.700 28.110 -0.410 RESID 52 (Q): H 8.910 8.461 0.449 RESID 53 (V): N 114.900 120.394 -5.494 RESID 53 (V): HA 4.120 3.921 0.199 RESID 53 (V): C 176.100 177.521 -1.421 RESID 53 (V): CA 62.100 65.849 -3.749 RESID 53 (V): CB 31.900 31.682 0.218 RESID 53 (V): H 7.080 7.492 -0.412 RESID 54 (R): N 121.500 120.487 1.013 RESID 54 (R): HA 3.620 3.882 -0.262 RESID 54 (R): C 177.100 178.143 -1.043 RESID 54 (R): CA 60.400 59.535 0.865 RESID 54 (R): CB 29.700 29.614 0.086 RESID 54 (R): H 7.510 7.980 -0.470 RESID 55 (K): N 116.800 117.670 -0.870 RESID 55 (K): HA 3.890 4.010 -0.120 RESID 55 (K): C 176.000 178.905 -2.905 RESID 55 (K): CA 59.600 59.373 0.227 RESID 55 (K): CB 31.800 32.245 -0.445 RESID 55 (K): H 8.170 7.624 0.546 RESID 56 (E): N 120.200 119.652 0.548 RESID 56 (E): HA 4.050 4.074 -0.024 RESID 56 (E): CA 59.100 58.918 0.182 RESID 56 (E): CB 29.200 29.683 -0.483 RESID 56 (E): H 7.600 7.777 -0.177 RESID 57 (L): N 120.200 120.223 -0.023 RESID 57 (L): HA 3.970 3.992 -0.022 RESID 57 (L): C 178.300 178.826 -0.526 RESID 57 (L): CA 57.700 57.913 -0.213 RESID 57 (L): CB 42.000 41.476 0.524 RESID 57 (L): H 7.980 8.245 -0.265 RESID 58 (A): N 120.600 121.496 -0.896 RESID 58 (A): HA 3.400 3.628 -0.228 RESID 58 (A): C 178.600 179.095 -0.495 RESID 58 (A): CA 55.200 55.257 -0.057 RESID 58 (A): CB 17.600 18.187 -0.587 RESID 58 (A): H 7.820 8.358 -0.538 RESID 59 (K): N 116.600 118.504 -1.904 RESID 59 (K): HA 3.990 4.247 -0.257 RESID 59 (K): C 179.900 178.305 1.595 RESID 59 (K): CA 59.400 59.375 0.025 RESID 59 (K): CB 32.000 32.064 -0.064 RESID 59 (K): H 7.630 7.755 -0.125 RESID 60 (E): N 120.700 118.959 1.741 RESID 60 (E): HA 4.390 4.099 0.291 RESID 60 (E): C 178.100 178.811 -0.711 RESID 60 (E): CA 58.100 59.419 -1.319 RESID 60 (E): CB 28.800 29.286 -0.486 RESID 60 (E): H 7.950 8.437 -0.487 RESID 61 (A): N 122.400 121.398 1.002 RESID 61 (A): HA 4.160 4.262 -0.102 RESID 61 (A): C 179.100 179.820 -0.720 RESID 61 (A): CA 56.000 55.016 0.984 RESID 61 (A): CB 17.300 18.214 -0.914 RESID 61 (A): H 8.300 8.095 0.205 RESID 62 (E): N 115.600 118.185 -2.585 RESID 62 (E): HA 4.040 4.103 -0.063 RESID 62 (E): C 179.200 179.369 -0.169 RESID 62 (E): CA 59.200 59.681 -0.481 RESID 62 (E): CB 29.300 29.296 0.004 RESID 62 (E): H 8.100 8.456 -0.356 RESID 63 (R): N 122.800 120.344 2.456 RESID 63 (R): HA 4.040 4.121 -0.081 RESID 63 (R): C 179.100 178.821 0.279 RESID 63 (R): CA 59.600 58.604 0.996 RESID 63 (R): CB 29.800 30.365 -0.565 RESID 63 (R): H 8.250 7.504 0.746 RESID 64 (L): N 120.800 120.203 0.597 RESID 64 (L): HA 3.870 4.243 -0.373 RESID 64 (L): C 178.200 179.496 -1.296 RESID 64 (L): CA 57.500 58.169 -0.669 RESID 64 (L): CB 42.300 41.812 0.488 RESID 64 (L): H 8.460 8.116 0.344 RESID 65 (A): N 120.200 121.977 -1.777 RESID 65 (A): HA 4.050 4.386 -0.336 RESID 65 (A): C 179.500 180.203 -0.703 RESID 65 (A): CA 55.200 55.658 -0.458 RESID 65 (A): CB 17.900 18.521 -0.621 RESID 65 (A): H 8.190 8.290 -0.100 RESID 66 (K): N 116.500 117.452 -0.952 RESID 66 (K): HA 4.190 4.010 0.180 RESID 66 (K): C 178.800 178.486 0.314 RESID 66 (K): CA 58.900 58.963 -0.063 RESID 66 (K): CB 32.300 31.951 0.349 RESID 66 (K): H 7.700 8.137 -0.437 RESID 67 (E): N 120.200 119.477 0.723 RESID 67 (E): HA 3.840 3.944 -0.104 RESID 67 (E): C 178.000 178.070 -0.070 RESID 67 (E): CA 59.100 58.634 0.466 RESID 67 (E): CB 29.300 29.778 -0.478 RESID 67 (E): H 8.270 8.166 0.104 RESID 68 (F): N 113.400 115.600 -2.200 RESID 68 (F): HA 4.760 4.599 0.161 RESID 68 (F): C 174.400 174.818 -0.418 RESID 68 (F): CA 56.300 57.793 -1.493 RESID 68 (F): CB 39.400 39.682 -0.282 RESID 68 (F): H 7.800 7.689 0.111 RESID 69 (N): N 118.200 113.770 4.430 RESID 69 (N): HA 4.510 4.406 0.104 RESID 69 (N): CA 54.200 54.551 -0.351 RESID 69 (N): CB 37.000 37.757 -0.757 RESID 69 (N): H 7.950 8.034 -0.084 RESID 70 (I): N 113.900 116.155 -2.255 RESID 70 (I): HA 4.950 4.422 0.528 RESID 70 (I): CA 59.800 59.899 -0.099 RESID 70 (I): CB 40.000 39.182 0.818 RESID 70 (I): H 8.480 7.871 0.609 RESID 71 (T): N 113.600 119.174 -5.574 RESID 71 (T): HA 4.820 4.689 0.131 RESID 71 (T): C 173.500 173.416 0.084 RESID 71 (T): CA 61.500 62.405 -0.905 RESID 71 (T): CB 71.200 69.258 1.942 RESID 71 (T): H 8.520 8.857 -0.337 RESID 72 (V): N 122.600 127.067 -4.467 RESID 72 (V): HA 5.330 5.063 0.267 RESID 72 (V): C 173.200 174.470 -1.270 RESID 72 (V): CA 59.200 59.627 -0.427 RESID 72 (V): CB 35.800 34.604 1.196 RESID 72 (V): H 8.720 8.845 -0.125 RESID 73 (T): N 119.300 119.535 -0.235 RESID 73 (T): HA 4.410 4.844 -0.434 RESID 73 (T): CA 60.100 60.244 -0.144 RESID 73 (T): CB 71.800 71.531 0.269 RESID 73 (T): H 8.430 8.459 -0.029 RESID 74 (Y): N 118.100 119.047 -0.947 RESID 74 (Y): HA 5.530 6.319 -0.789 RESID 74 (Y): CA 55.900 55.458 0.442 RESID 74 (Y): CB 41.600 41.949 -0.349 RESID 74 (Y): H 8.120 8.435 -0.315 RESID 75 (T): N 115.000 118.858 -3.858 RESID 75 (T): HA 4.590 4.962 -0.372 RESID 75 (T): CA 60.700 61.891 -1.191 RESID 75 (T): CB 71.700 69.855 1.845 RESID 75 (T): H 8.810 8.685 0.125 RESID 76 (I): N 124.400 127.232 -2.832 RESID 76 (I): HA 4.800 5.276 -0.476 RESID 76 (I): C 175.300 174.529 0.771 RESID 76 (I): CA 59.900 59.447 0.453 RESID 76 (I): CB 39.500 40.643 -1.143 RESID 76 (I): H 8.650 9.161 -0.511 RESID 77 (R): N 125.900 124.636 1.264 RESID 77 (R): HA 4.570 5.066 -0.496 RESID 77 (R): CA 55.100 53.925 1.175 RESID 77 (R): CB 32.500 34.986 -2.486 RESID 77 (R): H 8.680 9.172 -0.492 RESID 78 (L): N 124.400 115.959 8.441 RESID 78 (L): HA 4.320 4.816 -0.496 RESID 78 (L): C 177.000 175.073 1.927 RESID 78 (L): CA 55.200 53.798 1.402 RESID 78 (L): CB 42.200 44.688 -2.488 RESID 78 (L): H 8.500 8.832 -0.332 RESID 79 (E): N 121.300 120.074 1.226 RESID 79 (E): HA 4.150 4.494 -0.344 RESID 79 (E): C 173.700 175.483 -1.783 RESID 79 (E): CA 55.400 56.139 -0.739 RESID 79 (E): CB 30.100 28.465 1.635 RESID 79 (E): H 8.310 8.452 -0.142 RESID 80 (H): N 125.300 125.916 -0.616 RESID 80 (H): HA 4.580 4.511 0.069 RESID 80 (H): CA 57.100 56.081 1.019 RESID 80 (H): CB 30.300 29.902 0.398 RESID 80 (H): H 8.090 8.580 -0.490 N HA C CA CB H RESID 2 (E): -0.497 -0.028 -0.903 -0.350 -1.552 -0.497 RESID 3 (M): 0.119 -0.373 -1.118 0.809 1.873 0.119 RESID 4 (D): -0.328 0.665 -0.028 -1.060 0.273 -0.328 RESID 5 (I): 0.133 -0.290 -1.191 0.018 2.647 0.133 RESID 6 (R): -0.004 -0.222 0.133 -0.682 0.316 -0.004 RESID 7 (F): 0.228 0.540 0.084 -0.851 1.346 0.228 RESID 8 (R): -0.567 0.463 0.129 -0.514 0.150 -0.567 RESID 9 (G): 0.164 9999.999 -0.184 -0.474 9999.999 0.164 RESID 10 (D): -0.196 -0.320 0.619 -0.105 1.897 -0.196 RESID 11 (D): -0.434 -0.372 0.064 -1.003 -2.597 -0.434 RESID 12 (L): 0.086 -0.549 0.260 1.009 -1.554 0.086 RESID 13 (E): -0.185 -0.145 -0.911 0.022 0.736 -0.185 RESID 14 (A): -0.734 0.002 0.076 -0.097 0.826 -0.734 RESID 15 (F): -0.766 -0.100 -0.082 -3.449 -2.031 -0.766 RESID 16 (E): -0.398 0.173 0.276 0.125 0.109 -0.398 RESID 17 (K): -0.357 -0.108 0.025 0.443 0.274 -0.357 RESID 18 (A): 0.279 -0.010 -0.988 0.108 -0.374 0.279 RESID 19 (L): 0.723 -0.088 -0.505 0.354 0.367 0.723 RESID 20 (K): -0.219 0.008 1.342 0.532 0.405 -0.219 RESID 21 (E): -0.363 0.285 -1.052 -0.937 -0.188 -0.363 RESID 22 (M): 0.471 0.159 0.086 -1.245 -1.032 0.471 RESID 23 (I): 0.557 -0.093 -0.182 0.847 0.218 0.557 RESID 24 (R): -0.299 0.015 0.511 0.055 0.215 -0.299 RESID 25 (Q): 0.275 -0.084 -0.741 -0.579 -0.533 0.275 RESID 26 (A): -0.071 -0.644 -0.832 -0.952 -0.024 -0.071 RESID 27 (R): -0.192 -0.023 1.029 -0.866 -0.163 -0.192 RESID 28 (K): -0.098 -0.093 1.182 1.086 -0.463 -0.098 RESID 29 (F): -0.632 -0.072 -1.039 -1.037 -2.487 -0.632 RESID 30 (A): -0.853 -0.463 -0.076 1.555 -0.952 -0.853 RESID 31 (G): -0.350 9999.999 0.857 0.574 9999.999 -0.350 RESID 32 (T): -0.251 -0.402 -0.870 0.211 0.338 -0.251 RESID 33 (V): -0.482 0.117 1.009 -0.302 0.019 -0.482 RESID 34 (T): -0.073 -0.657 9999.999 1.011 -1.052 -0.073 RESID 35 (Y): -0.428 -0.348 1.611 -0.018 0.460 -0.428 RESID 36 (T): 0.213 -0.614 9999.999 0.145 0.400 0.213 RESID 37 (L): -0.035 0.067 0.369 0.245 2.292 -0.035 RESID 38 (D): 0.143 -0.111 9999.999 0.457 0.158 0.143 RESID 39 (G): -0.227 9999.999 -0.445 0.098 9999.999 -0.227 RESID 40 (N): 0.458 0.099 -1.584 0.948 -0.270 0.458 RESID 41 (D): 0.212 0.195 -0.471 0.894 -0.111 0.212 RESID 42 (L): -0.638 -0.195 -1.494 -0.447 -0.871 -0.638 RESID 43 (E): 0.079 0.490 -0.691 -1.701 1.510 0.079 RESID 44 (I): 0.096 -0.380 -0.421 -0.469 1.512 0.096 RESID 45 (R): -0.099 0.045 0.497 0.167 -1.249 -0.099 RESID 46 (I): 0.190 0.098 0.276 -0.056 0.608 0.190 RESID 47 (T): -0.005 0.316 -0.659 -1.265 -0.489 -0.005 RESID 48 (G): -0.434 9999.999 0.777 -0.174 9999.999 -0.434 RESID 49 (V): 0.184 -0.165 9999.999 0.271 -0.805 0.184 RESID 50 (P): 9999.999 0.083 -0.246 -1.318 0.344 9999.999 RESID 51 (E): 0.272 0.088 0.016 0.492 0.361 0.272 RESID 52 (Q): 0.449 0.008 -0.061 0.100 -0.410 0.449 RESID 53 (V): -0.412 0.199 -1.421 -3.749 0.218 -0.412 RESID 54 (R): -0.470 -0.262 -1.043 0.865 0.086 -0.470 RESID 55 (K): 0.546 -0.120 -2.905 0.227 -0.445 0.546 RESID 56 (E): -0.177 -0.024 9999.999 0.182 -0.483 -0.177 RESID 57 (L): -0.265 -0.022 -0.526 -0.213 0.524 -0.265 RESID 58 (A): -0.538 -0.228 -0.495 -0.057 -0.587 -0.538 RESID 59 (K): -0.125 -0.257 1.595 0.025 -0.064 -0.125 RESID 60 (E): -0.487 0.291 -0.711 -1.319 -0.486 -0.487 RESID 61 (A): 0.205 -0.102 -0.720 0.984 -0.914 0.205 RESID 62 (E): -0.356 -0.063 -0.169 -0.481 0.004 -0.356 RESID 63 (R): 0.746 -0.081 0.279 0.996 -0.565 0.746 RESID 64 (L): 0.344 -0.373 -1.296 -0.669 0.488 0.344 RESID 65 (A): -0.100 -0.336 -0.703 -0.458 -0.621 -0.100 RESID 66 (K): -0.437 0.180 0.314 -0.063 0.349 -0.437 RESID 67 (E): 0.104 -0.104 -0.070 0.466 -0.478 0.104 RESID 68 (F): 0.111 0.161 -0.418 -1.493 -0.282 0.111 RESID 69 (N): -0.084 0.104 9999.999 -0.351 -0.757 -0.084 RESID 70 (I): 0.609 0.528 9999.999 -0.099 0.818 0.609 RESID 71 (T): -0.337 0.131 0.084 -0.905 1.942 -0.337 RESID 72 (V): -0.125 0.267 -1.270 -0.427 1.196 -0.125 RESID 73 (T): -0.029 -0.434 9999.999 -0.144 0.269 -0.029 RESID 74 (Y): -0.315 -0.789 9999.999 0.442 -0.349 -0.315 RESID 75 (T): 0.125 -0.372 9999.999 -1.191 1.845 0.125 RESID 76 (I): -0.511 -0.476 0.771 0.453 -1.143 -0.511 RESID 77 (R): -0.492 -0.496 9999.999 1.175 -2.486 -0.492 RESID 78 (L): -0.332 -0.496 1.927 1.402 -2.488 -0.332 RESID 79 (E): -0.142 -0.344 -1.783 -0.739 1.635 -0.142 RESID 80 (H): -0.490 0.069 9999.999 1.019 0.398 -0.490 RMS(OBS, PRED) for N (n=78): 2.61446 ppm RMS(OBS, PRED) for HA (n=83): 0.313964 ppm RMS(OBS, PRED) for C (n=67): 0.904033 ppm RMS(OBS, PRED) for CA (n=79): 0.936287 ppm RMS(OBS, PRED) for CB (n=75): 1.09047 ppm RMS(OBS, PRED) for H (n=78): 0.377416 ppm ############################################################################ For conformer 7: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.273 -4.173 RESID 2 (E): HA 5.260 5.142 0.118 RESID 2 (E): C 174.300 174.919 -0.619 RESID 2 (E): CA 54.300 54.711 -0.411 RESID 2 (E): CB 32.400 33.551 -1.151 RESID 2 (E): H 8.720 8.881 -0.161 RESID 3 (M): N 122.600 119.467 3.133 RESID 3 (M): HA 5.120 5.293 -0.173 RESID 3 (M): C 172.600 174.481 -1.881 RESID 3 (M): CA 54.600 54.075 0.525 RESID 3 (M): CB 37.000 34.738 2.262 RESID 3 (M): H 8.990 8.866 0.124 RESID 4 (D): N 126.300 123.183 3.117 RESID 4 (D): HA 5.650 5.512 0.138 RESID 4 (D): C 175.000 174.896 0.104 RESID 4 (D): CA 52.600 52.848 -0.248 RESID 4 (D): CB 41.800 42.217 -0.417 RESID 4 (D): H 8.810 8.916 -0.106 RESID 5 (I): N 124.600 126.173 -1.573 RESID 5 (I): HA 4.470 4.671 -0.201 RESID 5 (I): C 173.600 174.154 -0.554 RESID 5 (I): CA 60.500 60.523 -0.023 RESID 5 (I): CB 41.100 39.345 1.755 RESID 5 (I): H 9.520 9.534 -0.014 RESID 6 (R): N 127.500 128.923 -1.423 RESID 6 (R): HA 5.410 5.159 0.251 RESID 6 (R): C 175.300 174.949 0.351 RESID 6 (R): CA 54.400 54.490 -0.090 RESID 6 (R): CB 32.500 31.688 0.812 RESID 6 (R): H 8.970 9.098 -0.128 RESID 7 (F): N 125.400 126.711 -1.311 RESID 7 (F): HA 5.720 4.939 0.781 RESID 7 (F): C 174.800 175.073 -0.273 RESID 7 (F): CA 56.000 57.536 -1.536 RESID 7 (F): CB 42.300 40.947 1.353 RESID 7 (F): H 9.530 9.445 0.085 RESID 8 (R): N 121.100 121.603 -0.503 RESID 8 (R): HA 5.700 5.820 -0.120 RESID 8 (R): C 175.400 175.340 0.060 RESID 8 (R): CA 54.500 54.938 -0.438 RESID 8 (R): CB 33.800 33.725 0.075 RESID 8 (R): H 8.770 9.333 -0.563 RESID 9 (G): N 111.500 112.536 -1.036 RESID 9 (G): C 171.200 173.715 -2.515 RESID 9 (G): CA 45.200 45.510 -0.310 RESID 9 (G): H 8.630 8.385 0.245 RESID 10 (D): N 117.300 119.631 -2.331 RESID 10 (D): HA 4.710 4.705 0.005 RESID 10 (D): C 175.300 176.807 -1.507 RESID 10 (D): CA 53.400 55.940 -2.540 RESID 10 (D): CB 41.400 41.860 -0.460 RESID 10 (D): H 8.230 8.731 -0.501 RESID 11 (D): N 119.000 118.725 0.275 RESID 11 (D): HA 4.690 4.540 0.150 RESID 11 (D): C 175.500 176.410 -0.910 RESID 11 (D): CA 52.600 54.397 -1.797 RESID 11 (D): CB 41.500 41.158 0.342 RESID 11 (D): H 7.400 7.383 0.017 RESID 12 (L): N 125.800 127.861 -2.061 RESID 12 (L): HA 3.850 4.404 -0.554 RESID 12 (L): C 179.100 178.655 0.445 RESID 12 (L): CA 57.800 58.577 -0.777 RESID 12 (L): CB 41.700 41.128 0.572 RESID 12 (L): H 8.520 8.732 -0.212 RESID 13 (E): N 119.800 118.649 1.151 RESID 13 (E): HA 3.980 3.918 0.062 RESID 13 (E): C 178.600 178.808 -0.208 RESID 13 (E): CA 59.300 59.192 0.108 RESID 13 (E): CB 29.100 28.947 0.153 RESID 13 (E): H 8.140 8.314 -0.174 RESID 14 (A): N 122.200 122.128 0.072 RESID 14 (A): HA 3.380 2.611 0.769 RESID 14 (A): C 179.300 179.182 0.118 RESID 14 (A): CA 54.400 53.898 0.502 RESID 14 (A): CB 18.700 17.268 1.432 RESID 14 (A): H 7.460 7.436 0.024 RESID 15 (F): N 115.400 115.588 -0.188 RESID 15 (F): HA 3.850 4.073 -0.223 RESID 15 (F): C 177.000 178.452 -1.452 RESID 15 (F): CA 57.700 61.512 -3.812 RESID 15 (F): CB 37.500 38.255 -0.755 RESID 15 (F): H 7.380 7.167 0.213 RESID 16 (E): N 118.800 117.043 1.757 RESID 16 (E): HA 3.660 3.957 -0.297 RESID 16 (E): C 178.700 178.779 -0.079 RESID 16 (E): CA 59.800 59.165 0.635 RESID 16 (E): CB 29.100 29.292 -0.192 RESID 16 (E): H 7.990 7.849 0.141 RESID 17 (K): N 118.200 119.665 -1.465 RESID 17 (K): HA 3.780 3.991 -0.211 RESID 17 (K): C 179.000 178.871 0.129 RESID 17 (K): CA 59.600 59.264 0.336 RESID 17 (K): CB 32.400 32.280 0.120 RESID 17 (K): H 7.550 7.958 -0.408 RESID 18 (A): N 122.400 121.986 0.414 RESID 18 (A): HA 3.890 3.893 -0.003 RESID 18 (A): C 178.900 179.794 -0.894 RESID 18 (A): CA 54.800 54.858 -0.058 RESID 18 (A): CB 17.100 17.660 -0.560 RESID 18 (A): H 8.060 7.564 0.496 RESID 19 (L): N 118.700 119.352 -0.652 RESID 19 (L): HA 3.690 4.038 -0.348 RESID 19 (L): C 177.700 178.175 -0.475 RESID 19 (L): CA 57.900 57.498 0.402 RESID 19 (L): CB 41.700 41.685 0.015 RESID 19 (L): H 8.280 7.900 0.380 RESID 20 (K): N 116.600 118.785 -2.185 RESID 20 (K): HA 3.780 3.916 -0.136 RESID 20 (K): C 179.700 178.668 1.032 RESID 20 (K): CA 60.000 59.823 0.177 RESID 20 (K): CB 32.400 32.258 0.142 RESID 20 (K): H 7.760 8.176 -0.416 RESID 21 (E): N 118.700 118.902 -0.202 RESID 21 (E): HA 4.300 4.047 0.253 RESID 21 (E): C 178.500 179.277 -0.777 RESID 21 (E): CA 58.400 59.158 -0.758 RESID 21 (E): CB 29.100 29.249 -0.149 RESID 21 (E): H 7.750 8.171 -0.421 RESID 22 (M): N 119.100 119.228 -0.128 RESID 22 (M): HA 4.390 4.177 0.213 RESID 22 (M): C 178.800 178.766 0.034 RESID 22 (M): CA 57.300 58.610 -1.310 RESID 22 (M): CB 31.200 32.967 -1.767 RESID 22 (M): H 8.300 8.077 0.223 RESID 23 (I): N 120.200 119.375 0.825 RESID 23 (I): HA 3.550 3.680 -0.130 RESID 23 (I): C 177.600 177.921 -0.321 RESID 23 (I): CA 66.100 64.808 1.292 RESID 23 (I): CB 37.700 37.358 0.342 RESID 23 (I): H 8.460 8.018 0.442 RESID 24 (R): N 120.200 120.652 -0.452 RESID 24 (R): HA 3.890 3.908 -0.018 RESID 24 (R): C 179.400 178.919 0.481 RESID 24 (R): CA 59.900 59.937 -0.037 RESID 24 (R): CB 30.200 29.949 0.251 RESID 24 (R): H 7.720 8.172 -0.452 RESID 25 (Q): N 117.100 118.266 -1.166 RESID 25 (Q): HA 3.930 4.083 -0.153 RESID 25 (Q): C 177.600 178.586 -0.986 RESID 25 (Q): CA 58.000 58.691 -0.691 RESID 25 (Q): CB 27.800 28.470 -0.670 RESID 25 (Q): H 8.190 7.629 0.561 RESID 26 (A): N 120.300 122.673 -2.373 RESID 26 (A): HA 3.690 4.304 -0.614 RESID 26 (A): C 179.400 180.129 -0.729 RESID 26 (A): CA 54.200 55.236 -1.036 RESID 26 (A): CB 18.300 18.496 -0.196 RESID 26 (A): H 8.240 8.371 -0.131 RESID 27 (R): N 117.500 117.751 -0.251 RESID 27 (R): HA 4.070 4.120 -0.050 RESID 27 (R): C 178.900 178.350 0.550 RESID 27 (R): CA 58.500 59.447 -0.947 RESID 27 (R): CB 29.700 30.020 -0.320 RESID 27 (R): H 8.080 8.281 -0.201 RESID 28 (K): N 119.100 116.985 2.115 RESID 28 (K): HA 4.000 4.070 -0.070 RESID 28 (K): C 176.900 175.536 1.364 RESID 28 (K): CA 58.600 57.702 0.898 RESID 28 (K): CB 32.100 32.175 -0.075 RESID 28 (K): H 7.520 7.571 -0.051 RESID 29 (F): N 114.500 118.109 -3.609 RESID 29 (F): HA 4.930 4.947 -0.017 RESID 29 (F): C 173.600 174.906 -1.306 RESID 29 (F): CA 55.800 56.426 -0.626 RESID 29 (F): CB 39.000 40.777 -1.777 RESID 29 (F): H 7.010 8.061 -1.051 RESID 30 (A): N 121.600 128.120 -6.520 RESID 30 (A): HA 4.130 4.325 -0.195 RESID 30 (A): C 176.700 177.227 -0.527 RESID 30 (A): CA 52.900 52.259 0.641 RESID 30 (A): CB 17.000 18.203 -1.203 RESID 30 (A): H 7.830 8.669 -0.839 RESID 31 (G): N 105.400 109.350 -3.950 RESID 31 (G): C 173.100 172.005 1.095 RESID 31 (G): CA 45.100 45.903 -0.803 RESID 31 (G): H 7.950 8.379 -0.429 RESID 32 (T): N 115.700 115.036 0.664 RESID 32 (T): HA 4.580 5.021 -0.441 RESID 32 (T): C 173.100 173.366 -0.266 RESID 32 (T): CA 61.900 61.288 0.612 RESID 32 (T): CB 70.500 72.548 -2.048 RESID 32 (T): H 8.220 8.633 -0.413 RESID 33 (V): N 125.300 127.493 -2.193 RESID 33 (V): HA 5.150 5.163 -0.013 RESID 33 (V): C 175.300 174.628 0.672 RESID 33 (V): CA 60.800 60.442 0.358 RESID 33 (V): CB 34.300 34.175 0.125 RESID 33 (V): H 8.610 8.950 -0.340 RESID 34 (T): N 120.200 122.214 -2.014 RESID 34 (T): HA 4.670 5.286 -0.616 RESID 34 (T): CA 60.200 58.915 1.285 RESID 34 (T): CB 71.600 72.525 -0.925 RESID 34 (T): H 8.890 8.929 -0.039 RESID 35 (Y): N 118.100 120.839 -2.739 RESID 35 (Y): HA 5.720 6.085 -0.365 RESID 35 (Y): C 174.400 173.176 1.224 RESID 35 (Y): CA 56.200 55.668 0.532 RESID 35 (Y): CB 41.800 42.168 -0.368 RESID 35 (Y): H 8.360 8.746 -0.386 RESID 36 (T): N 115.200 116.876 -1.676 RESID 36 (T): HA 4.400 4.900 -0.500 RESID 36 (T): CA 60.200 61.686 -1.486 RESID 36 (T): CB 71.800 70.559 1.241 RESID 36 (T): H 9.020 9.281 -0.261 RESID 37 (L): N 129.300 127.827 1.473 RESID 37 (L): HA 5.020 4.967 0.053 RESID 37 (L): C 174.900 175.023 -0.123 RESID 37 (L): CA 54.400 53.439 0.961 RESID 37 (L): CB 43.800 42.538 1.262 RESID 37 (L): H 8.850 9.132 -0.282 RESID 38 (D): N 127.200 124.543 2.657 RESID 38 (D): HA 4.850 4.813 0.037 RESID 38 (D): CA 53.000 52.514 0.486 RESID 38 (D): CB 42.300 41.298 1.002 RESID 38 (D): H 8.740 8.661 0.079 RESID 39 (G): N 114.000 115.396 -1.396 RESID 39 (G): C 174.000 174.929 -0.929 RESID 39 (G): CA 47.400 47.270 0.130 RESID 39 (G): H 8.700 8.867 -0.167 RESID 40 (N): N 124.400 124.629 -0.229 RESID 40 (N): HA 5.070 5.028 0.042 RESID 40 (N): C 173.100 175.005 -1.905 RESID 40 (N): CA 53.200 53.553 -0.353 RESID 40 (N): CB 39.300 39.427 -0.127 RESID 40 (N): H 8.740 8.530 0.210 RESID 41 (D): N 118.500 118.429 0.071 RESID 41 (D): HA 5.410 5.545 -0.135 RESID 41 (D): C 173.600 175.719 -2.119 RESID 41 (D): CA 53.700 52.971 0.729 RESID 41 (D): CB 43.800 42.730 1.070 RESID 41 (D): H 7.980 8.135 -0.155 RESID 42 (L): N 125.100 124.240 0.860 RESID 42 (L): HA 4.960 5.090 -0.130 RESID 42 (L): C 173.600 174.639 -1.039 RESID 42 (L): CA 53.400 54.363 -0.963 RESID 42 (L): CB 43.700 44.825 -1.125 RESID 42 (L): H 8.520 8.994 -0.474 RESID 43 (E): N 127.800 127.727 0.073 RESID 43 (E): HA 5.280 4.698 0.582 RESID 43 (E): C 174.900 175.508 -0.608 RESID 43 (E): CA 54.500 55.770 -1.270 RESID 43 (E): CB 32.000 30.708 1.292 RESID 43 (E): H 8.990 9.268 -0.278 RESID 44 (I): N 126.300 128.811 -2.511 RESID 44 (I): HA 4.760 4.755 0.005 RESID 44 (I): C 173.800 174.965 -1.165 RESID 44 (I): CA 60.000 60.517 -0.517 RESID 44 (I): CB 41.200 38.315 2.885 RESID 44 (I): H 9.590 9.451 0.139 RESID 45 (R): N 127.800 127.479 0.321 RESID 45 (R): HA 5.250 4.773 0.477 RESID 45 (R): C 175.300 174.896 0.404 RESID 45 (R): CA 55.000 55.526 -0.526 RESID 45 (R): CB 31.700 30.762 0.938 RESID 45 (R): H 9.130 9.430 -0.300 RESID 46 (I): N 125.800 126.247 -0.447 RESID 46 (I): HA 5.150 4.839 0.311 RESID 46 (I): C 175.600 175.272 0.328 RESID 46 (I): CA 60.100 60.225 -0.125 RESID 46 (I): CB 39.900 38.462 1.438 RESID 46 (I): H 9.180 9.013 0.167 RESID 47 (T): N 118.800 121.799 -2.999 RESID 47 (T): HA 5.010 4.827 0.183 RESID 47 (T): C 174.300 174.928 -0.628 RESID 47 (T): CA 60.100 61.181 -1.081 RESID 47 (T): CB 70.900 71.465 -0.565 RESID 47 (T): H 9.020 8.807 0.213 RESID 48 (G): N 109.000 114.441 -5.441 RESID 48 (G): C 174.700 173.692 1.008 RESID 48 (G): CA 46.200 46.866 -0.666 RESID 48 (G): H 8.350 8.768 -0.418 RESID 49 (V): N 114.200 113.101 1.099 RESID 49 (V): HA 4.260 4.801 -0.541 RESID 49 (V): CA 58.200 57.972 0.228 RESID 49 (V): CB 32.500 33.966 -1.466 RESID 49 (V): H 7.760 7.532 0.228 RESID 50 (P): HA 4.580 4.690 -0.110 RESID 50 (P): C 177.200 177.763 -0.563 RESID 50 (P): CA 61.800 62.598 -0.798 RESID 50 (P): CB 32.500 32.224 0.276 RESID 51 (E): N 123.400 124.378 -0.978 RESID 51 (E): HA 4.000 3.817 0.183 RESID 51 (E): C 178.500 178.390 0.110 RESID 51 (E): CA 59.500 59.545 -0.045 RESID 51 (E): CB 29.300 29.667 -0.367 RESID 51 (E): H 8.890 8.937 -0.047 RESID 52 (Q): N 115.200 116.946 -1.746 RESID 52 (Q): HA 4.100 4.078 0.022 RESID 52 (Q): C 177.300 177.480 -0.180 RESID 52 (Q): CA 58.600 58.230 0.370 RESID 52 (Q): CB 27.700 28.102 -0.402 RESID 52 (Q): H 8.910 8.443 0.467 RESID 53 (V): N 114.900 120.118 -5.218 RESID 53 (V): HA 4.120 3.764 0.356 RESID 53 (V): C 176.100 177.439 -1.339 RESID 53 (V): CA 62.100 65.703 -3.603 RESID 53 (V): CB 31.900 31.215 0.685 RESID 53 (V): H 7.080 7.379 -0.299 RESID 54 (R): N 121.500 120.356 1.144 RESID 54 (R): HA 3.620 3.865 -0.245 RESID 54 (R): C 177.100 178.629 -1.529 RESID 54 (R): CA 60.400 59.337 1.063 RESID 54 (R): CB 29.700 29.844 -0.144 RESID 54 (R): H 7.510 8.168 -0.658 RESID 55 (K): N 116.800 117.980 -1.180 RESID 55 (K): HA 3.890 4.010 -0.120 RESID 55 (K): C 176.000 179.249 -3.249 RESID 55 (K): CA 59.600 60.001 -0.401 RESID 55 (K): CB 31.800 32.231 -0.431 RESID 55 (K): H 8.170 7.745 0.425 RESID 56 (E): N 120.200 119.646 0.554 RESID 56 (E): HA 4.050 4.065 -0.015 RESID 56 (E): CA 59.100 59.267 -0.167 RESID 56 (E): CB 29.200 29.111 0.089 RESID 56 (E): H 7.600 7.794 -0.194 RESID 57 (L): N 120.200 120.736 -0.536 RESID 57 (L): HA 3.970 4.036 -0.066 RESID 57 (L): C 178.300 179.360 -1.060 RESID 57 (L): CA 57.700 57.735 -0.035 RESID 57 (L): CB 42.000 40.835 1.165 RESID 57 (L): H 7.980 8.144 -0.164 RESID 58 (A): N 120.600 122.067 -1.467 RESID 58 (A): HA 3.400 3.630 -0.230 RESID 58 (A): C 178.600 179.432 -0.832 RESID 58 (A): CA 55.200 54.950 0.250 RESID 58 (A): CB 17.600 17.762 -0.162 RESID 58 (A): H 7.820 7.981 -0.161 RESID 59 (K): N 116.600 118.188 -1.588 RESID 59 (K): HA 3.990 3.989 0.001 RESID 59 (K): C 179.900 178.813 1.087 RESID 59 (K): CA 59.400 59.228 0.172 RESID 59 (K): CB 32.000 31.827 0.173 RESID 59 (K): H 7.630 7.357 0.273 RESID 60 (E): N 120.700 119.282 1.418 RESID 60 (E): HA 4.390 4.064 0.326 RESID 60 (E): C 178.100 179.224 -1.124 RESID 60 (E): CA 58.100 59.539 -1.439 RESID 60 (E): CB 28.800 29.335 -0.535 RESID 60 (E): H 7.950 8.766 -0.816 RESID 61 (A): N 122.400 122.608 -0.208 RESID 61 (A): HA 4.160 4.382 -0.222 RESID 61 (A): C 179.100 180.103 -1.003 RESID 61 (A): CA 56.000 55.055 0.945 RESID 61 (A): CB 17.300 18.236 -0.936 RESID 61 (A): H 8.300 7.818 0.482 RESID 62 (E): N 115.600 117.925 -2.325 RESID 62 (E): HA 4.040 4.050 -0.010 RESID 62 (E): C 179.200 179.133 0.067 RESID 62 (E): CA 59.200 59.579 -0.379 RESID 62 (E): CB 29.300 29.503 -0.203 RESID 62 (E): H 8.100 8.120 -0.020 RESID 63 (R): N 122.800 119.571 3.229 RESID 63 (R): HA 4.040 4.179 -0.139 RESID 63 (R): C 179.100 179.394 -0.294 RESID 63 (R): CA 59.600 59.379 0.221 RESID 63 (R): CB 29.800 30.061 -0.261 RESID 63 (R): H 8.250 7.828 0.422 RESID 64 (L): N 120.800 120.950 -0.150 RESID 64 (L): HA 3.870 4.061 -0.191 RESID 64 (L): C 178.200 178.974 -0.774 RESID 64 (L): CA 57.500 57.931 -0.431 RESID 64 (L): CB 42.300 41.137 1.163 RESID 64 (L): H 8.460 8.563 -0.103 RESID 65 (A): N 120.200 122.029 -1.829 RESID 65 (A): HA 4.050 4.170 -0.120 RESID 65 (A): C 179.500 179.964 -0.464 RESID 65 (A): CA 55.200 55.844 -0.644 RESID 65 (A): CB 17.900 18.750 -0.850 RESID 65 (A): H 8.190 8.558 -0.368 RESID 66 (K): N 116.500 117.483 -0.983 RESID 66 (K): HA 4.190 4.060 0.130 RESID 66 (K): C 178.800 179.001 -0.201 RESID 66 (K): CA 58.900 59.279 -0.379 RESID 66 (K): CB 32.300 32.168 0.132 RESID 66 (K): H 7.700 7.948 -0.248 RESID 67 (E): N 120.200 119.711 0.489 RESID 67 (E): HA 3.840 4.031 -0.191 RESID 67 (E): C 178.000 178.062 -0.062 RESID 67 (E): CA 59.100 59.389 -0.289 RESID 67 (E): CB 29.300 29.713 -0.413 RESID 67 (E): H 8.270 8.103 0.167 RESID 68 (F): N 113.400 114.817 -1.417 RESID 68 (F): HA 4.760 4.569 0.191 RESID 68 (F): C 174.400 174.422 -0.022 RESID 68 (F): CA 56.300 57.345 -1.045 RESID 68 (F): CB 39.400 38.860 0.540 RESID 68 (F): H 7.800 7.414 0.386 RESID 69 (N): N 118.200 113.464 4.736 RESID 69 (N): HA 4.510 4.356 0.154 RESID 69 (N): CA 54.200 54.540 -0.340 RESID 69 (N): CB 37.000 37.223 -0.223 RESID 69 (N): H 7.950 8.191 -0.241 RESID 70 (I): N 113.900 115.585 -1.685 RESID 70 (I): HA 4.950 4.437 0.513 RESID 70 (I): CA 59.800 59.320 0.480 RESID 70 (I): CB 40.000 39.704 0.296 RESID 70 (I): H 8.480 7.861 0.619 RESID 71 (T): N 113.600 117.808 -4.208 RESID 71 (T): HA 4.820 5.010 -0.190 RESID 71 (T): C 173.500 173.749 -0.249 RESID 71 (T): CA 61.500 61.871 -0.371 RESID 71 (T): CB 71.200 71.050 0.150 RESID 71 (T): H 8.520 8.659 -0.139 RESID 72 (V): N 122.600 121.873 0.727 RESID 72 (V): HA 5.330 4.810 0.520 RESID 72 (V): C 173.200 173.899 -0.699 RESID 72 (V): CA 59.200 60.387 -1.187 RESID 72 (V): CB 35.800 35.168 0.632 RESID 72 (V): H 8.720 8.677 0.043 RESID 73 (T): N 119.300 119.968 -0.668 RESID 73 (T): HA 4.410 5.244 -0.834 RESID 73 (T): CA 60.100 60.274 -0.174 RESID 73 (T): CB 71.800 71.364 0.436 RESID 73 (T): H 8.430 8.963 -0.533 RESID 74 (Y): N 118.100 119.121 -1.021 RESID 74 (Y): HA 5.530 5.791 -0.261 RESID 74 (Y): CA 55.900 55.385 0.515 RESID 74 (Y): CB 41.600 41.878 -0.278 RESID 74 (Y): H 8.120 8.466 -0.346 RESID 75 (T): N 115.000 115.159 -0.159 RESID 75 (T): HA 4.590 5.141 -0.551 RESID 75 (T): CA 60.700 61.503 -0.803 RESID 75 (T): CB 71.700 70.942 0.758 RESID 75 (T): H 8.810 8.968 -0.158 RESID 76 (I): N 124.400 126.941 -2.541 RESID 76 (I): HA 4.800 4.720 0.080 RESID 76 (I): C 175.300 175.524 -0.224 RESID 76 (I): CA 59.900 60.684 -0.784 RESID 76 (I): CB 39.500 40.005 -0.505 RESID 76 (I): H 8.650 9.078 -0.428 RESID 77 (R): N 125.900 126.725 -0.825 RESID 77 (R): HA 4.570 4.756 -0.186 RESID 77 (R): CA 55.100 55.622 -0.522 RESID 77 (R): CB 32.500 31.381 1.119 RESID 77 (R): H 8.680 8.645 0.035 RESID 78 (L): N 124.400 120.418 3.982 RESID 78 (L): HA 4.320 4.875 -0.555 RESID 78 (L): C 177.000 174.682 2.318 RESID 78 (L): CA 55.200 53.244 1.956 RESID 78 (L): CB 42.200 45.542 -3.342 RESID 78 (L): H 8.500 8.732 -0.232 RESID 79 (E): N 121.300 121.051 0.249 RESID 79 (E): HA 4.150 4.323 -0.173 RESID 79 (E): C 173.700 175.638 -1.938 RESID 79 (E): CA 55.400 55.383 0.017 RESID 79 (E): CB 30.100 30.875 -0.775 RESID 79 (E): H 8.310 8.417 -0.107 RESID 80 (H): N 125.300 123.176 2.124 RESID 80 (H): HA 4.580 4.543 0.037 RESID 80 (H): CA 57.100 55.433 1.667 RESID 80 (H): CB 30.300 28.860 1.440 RESID 80 (H): H 8.090 8.315 -0.225 N HA C CA CB H RESID 2 (E): -0.161 0.118 -0.619 -0.411 -1.151 -0.161 RESID 3 (M): 0.124 -0.173 -1.881 0.525 2.262 0.124 RESID 4 (D): -0.106 0.138 0.104 -0.248 -0.417 -0.106 RESID 5 (I): -0.014 -0.201 -0.554 -0.023 1.755 -0.014 RESID 6 (R): -0.128 0.251 0.351 -0.090 0.812 -0.128 RESID 7 (F): 0.085 0.781 -0.273 -1.536 1.353 0.085 RESID 8 (R): -0.563 -0.120 0.060 -0.438 0.075 -0.563 RESID 9 (G): 0.245 9999.999 -2.515 -0.310 9999.999 0.245 RESID 10 (D): -0.501 0.005 -1.507 -2.540 -0.460 -0.501 RESID 11 (D): 0.017 0.150 -0.910 -1.797 0.342 0.017 RESID 12 (L): -0.212 -0.554 0.445 -0.777 0.572 -0.212 RESID 13 (E): -0.174 0.062 -0.208 0.108 0.153 -0.174 RESID 14 (A): 0.024 0.769 0.118 0.502 1.432 0.024 RESID 15 (F): 0.213 -0.223 -1.452 -3.812 -0.755 0.213 RESID 16 (E): 0.141 -0.297 -0.079 0.635 -0.192 0.141 RESID 17 (K): -0.408 -0.211 0.129 0.336 0.120 -0.408 RESID 18 (A): 0.496 -0.003 -0.894 -0.058 -0.560 0.496 RESID 19 (L): 0.380 -0.348 -0.475 0.402 0.015 0.380 RESID 20 (K): -0.416 -0.136 1.032 0.177 0.142 -0.416 RESID 21 (E): -0.421 0.253 -0.777 -0.758 -0.149 -0.421 RESID 22 (M): 0.223 0.213 0.034 -1.310 -1.767 0.223 RESID 23 (I): 0.442 -0.130 -0.321 1.292 0.342 0.442 RESID 24 (R): -0.452 -0.018 0.481 -0.037 0.251 -0.452 RESID 25 (Q): 0.561 -0.153 -0.986 -0.691 -0.670 0.561 RESID 26 (A): -0.131 -0.614 -0.729 -1.036 -0.196 -0.131 RESID 27 (R): -0.201 -0.050 0.550 -0.947 -0.320 -0.201 RESID 28 (K): -0.051 -0.070 1.364 0.898 -0.075 -0.051 RESID 29 (F): -1.051 -0.017 -1.306 -0.626 -1.777 -1.051 RESID 30 (A): -0.839 -0.195 -0.527 0.641 -1.203 -0.839 RESID 31 (G): -0.429 9999.999 1.095 -0.803 9999.999 -0.429 RESID 32 (T): -0.413 -0.441 -0.266 0.612 -2.048 -0.413 RESID 33 (V): -0.340 -0.013 0.672 0.358 0.125 -0.340 RESID 34 (T): -0.039 -0.616 9999.999 1.285 -0.925 -0.039 RESID 35 (Y): -0.386 -0.365 1.224 0.532 -0.368 -0.386 RESID 36 (T): -0.261 -0.500 9999.999 -1.486 1.241 -0.261 RESID 37 (L): -0.282 0.053 -0.123 0.961 1.262 -0.282 RESID 38 (D): 0.079 0.037 9999.999 0.486 1.002 0.079 RESID 39 (G): -0.167 9999.999 -0.929 0.130 9999.999 -0.167 RESID 40 (N): 0.210 0.042 -1.905 -0.353 -0.127 0.210 RESID 41 (D): -0.155 -0.135 -2.119 0.729 1.070 -0.155 RESID 42 (L): -0.474 -0.130 -1.039 -0.963 -1.125 -0.474 RESID 43 (E): -0.278 0.582 -0.608 -1.270 1.292 -0.278 RESID 44 (I): 0.139 0.005 -1.165 -0.517 2.885 0.139 RESID 45 (R): -0.300 0.477 0.404 -0.526 0.938 -0.300 RESID 46 (I): 0.167 0.311 0.328 -0.125 1.438 0.167 RESID 47 (T): 0.213 0.183 -0.628 -1.081 -0.565 0.213 RESID 48 (G): -0.418 9999.999 1.008 -0.666 9999.999 -0.418 RESID 49 (V): 0.228 -0.541 9999.999 0.228 -1.466 0.228 RESID 50 (P): 9999.999 -0.110 -0.563 -0.798 0.276 9999.999 RESID 51 (E): -0.047 0.183 0.110 -0.045 -0.367 -0.047 RESID 52 (Q): 0.467 0.022 -0.180 0.370 -0.402 0.467 RESID 53 (V): -0.299 0.356 -1.339 -3.603 0.685 -0.299 RESID 54 (R): -0.658 -0.245 -1.529 1.063 -0.144 -0.658 RESID 55 (K): 0.425 -0.120 -3.249 -0.401 -0.431 0.425 RESID 56 (E): -0.194 -0.015 9999.999 -0.167 0.089 -0.194 RESID 57 (L): -0.164 -0.066 -1.060 -0.035 1.165 -0.164 RESID 58 (A): -0.161 -0.230 -0.832 0.250 -0.162 -0.161 RESID 59 (K): 0.273 0.001 1.087 0.172 0.173 0.273 RESID 60 (E): -0.816 0.326 -1.124 -1.439 -0.535 -0.816 RESID 61 (A): 0.482 -0.222 -1.003 0.945 -0.936 0.482 RESID 62 (E): -0.020 -0.010 0.067 -0.379 -0.203 -0.020 RESID 63 (R): 0.422 -0.139 -0.294 0.221 -0.261 0.422 RESID 64 (L): -0.103 -0.191 -0.774 -0.431 1.163 -0.103 RESID 65 (A): -0.368 -0.120 -0.464 -0.644 -0.850 -0.368 RESID 66 (K): -0.248 0.130 -0.201 -0.379 0.132 -0.248 RESID 67 (E): 0.167 -0.191 -0.062 -0.289 -0.413 0.167 RESID 68 (F): 0.386 0.191 -0.022 -1.045 0.540 0.386 RESID 69 (N): -0.241 0.154 9999.999 -0.340 -0.223 -0.241 RESID 70 (I): 0.619 0.513 9999.999 0.480 0.296 0.619 RESID 71 (T): -0.139 -0.190 -0.249 -0.371 0.150 -0.139 RESID 72 (V): 0.043 0.520 -0.699 -1.187 0.632 0.043 RESID 73 (T): -0.533 -0.834 9999.999 -0.174 0.436 -0.533 RESID 74 (Y): -0.346 -0.261 9999.999 0.515 -0.278 -0.346 RESID 75 (T): -0.158 -0.551 9999.999 -0.803 0.758 -0.158 RESID 76 (I): -0.428 0.080 -0.224 -0.784 -0.505 -0.428 RESID 77 (R): 0.035 -0.186 9999.999 -0.522 1.119 0.035 RESID 78 (L): -0.232 -0.555 2.318 1.956 -3.342 -0.232 RESID 79 (E): -0.107 -0.173 -1.938 0.017 -0.775 -0.107 RESID 80 (H): -0.225 0.037 9999.999 1.667 1.440 -0.225 RMS(OBS, PRED) for N (n=78): 2.1745 ppm RMS(OBS, PRED) for HA (n=83): 0.316838 ppm Std.dev. of prediction error for C: 0.963291 ppm Average of prediction error for C: 0.412239 (> 3*0.963291/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.04902 ppm RMS(OBS, PRED) for CA (n=79): 1.00917 ppm RMS(OBS, PRED) for CB (n=75): 1.00419 ppm RMS(OBS, PRED) for H (n=78): 0.35503 ppm ############################################################################ For conformer 8: Atom Original SPARTA Difference RESID 2 (E): N 121.100 123.563 -2.463 RESID 2 (E): HA 5.260 5.019 0.241 RESID 2 (E): C 174.300 175.702 -1.402 RESID 2 (E): CA 54.300 55.332 -1.032 RESID 2 (E): CB 32.400 31.902 0.498 RESID 2 (E): H 8.720 8.660 0.060 RESID 3 (M): N 122.600 122.849 -0.249 RESID 3 (M): HA 5.120 4.904 0.216 RESID 3 (M): C 172.600 173.984 -1.384 RESID 3 (M): CA 54.600 54.554 0.046 RESID 3 (M): CB 37.000 35.243 1.757 RESID 3 (M): H 8.990 8.768 0.222 RESID 4 (D): N 126.300 126.201 0.099 RESID 4 (D): HA 5.650 5.201 0.449 RESID 4 (D): C 175.000 175.304 -0.304 RESID 4 (D): CA 52.600 53.718 -1.118 RESID 4 (D): CB 41.800 41.786 0.014 RESID 4 (D): H 8.810 9.223 -0.413 RESID 5 (I): N 124.600 125.527 -0.927 RESID 5 (I): HA 4.470 4.732 -0.262 RESID 5 (I): C 173.600 174.684 -1.084 RESID 5 (I): CA 60.500 60.493 0.007 RESID 5 (I): CB 41.100 39.920 1.180 RESID 5 (I): H 9.520 9.266 0.254 RESID 6 (R): N 127.500 126.500 1.000 RESID 6 (R): HA 5.410 5.532 -0.122 RESID 6 (R): C 175.300 175.098 0.202 RESID 6 (R): CA 54.400 54.894 -0.494 RESID 6 (R): CB 32.500 32.001 0.499 RESID 6 (R): H 8.970 8.502 0.468 RESID 7 (F): N 125.400 121.655 3.745 RESID 7 (F): HA 5.720 5.260 0.460 RESID 7 (F): C 174.800 174.382 0.418 RESID 7 (F): CA 56.000 56.653 -0.653 RESID 7 (F): CB 42.300 40.941 1.359 RESID 7 (F): H 9.530 9.123 0.407 RESID 8 (R): N 121.100 124.635 -3.535 RESID 8 (R): HA 5.700 5.480 0.220 RESID 8 (R): C 175.400 175.391 0.009 RESID 8 (R): CA 54.500 54.572 -0.072 RESID 8 (R): CB 33.800 33.242 0.558 RESID 8 (R): H 8.770 9.335 -0.565 RESID 9 (G): N 111.500 112.576 -1.076 RESID 9 (G): C 171.200 173.579 -2.379 RESID 9 (G): CA 45.200 45.931 -0.731 RESID 9 (G): H 8.630 8.519 0.111 RESID 10 (D): N 117.300 119.936 -2.636 RESID 10 (D): HA 4.710 4.635 0.075 RESID 10 (D): C 175.300 176.126 -0.826 RESID 10 (D): CA 53.400 54.289 -0.889 RESID 10 (D): CB 41.400 41.511 -0.111 RESID 10 (D): H 8.230 8.613 -0.383 RESID 11 (D): N 119.000 119.941 -0.941 RESID 11 (D): HA 4.690 4.584 0.106 RESID 11 (D): C 175.500 176.544 -1.044 RESID 11 (D): CA 52.600 54.300 -1.700 RESID 11 (D): CB 41.500 41.058 0.442 RESID 11 (D): H 7.400 7.426 -0.026 RESID 12 (L): N 125.800 128.032 -2.232 RESID 12 (L): HA 3.850 3.900 -0.050 RESID 12 (L): C 179.100 178.231 0.869 RESID 12 (L): CA 57.800 58.998 -1.198 RESID 12 (L): CB 41.700 41.694 0.006 RESID 12 (L): H 8.520 8.636 -0.116 RESID 13 (E): N 119.800 117.165 2.635 RESID 13 (E): HA 3.980 3.984 -0.004 RESID 13 (E): C 178.600 178.374 0.226 RESID 13 (E): CA 59.300 58.834 0.466 RESID 13 (E): CB 29.100 28.391 0.709 RESID 13 (E): H 8.140 8.482 -0.342 RESID 14 (A): N 122.200 122.526 -0.326 RESID 14 (A): HA 3.380 3.059 0.321 RESID 14 (A): C 179.300 178.821 0.479 RESID 14 (A): CA 54.400 54.250 0.150 RESID 14 (A): CB 18.700 17.367 1.333 RESID 14 (A): H 7.460 7.415 0.045 RESID 15 (F): N 115.400 120.019 -4.619 RESID 15 (F): HA 3.850 3.834 0.016 RESID 15 (F): C 177.000 176.756 0.244 RESID 15 (F): CA 57.700 61.182 -3.482 RESID 15 (F): CB 37.500 39.001 -1.501 RESID 15 (F): H 7.380 7.930 -0.550 RESID 16 (E): N 118.800 118.922 -0.122 RESID 16 (E): HA 3.660 3.778 -0.118 RESID 16 (E): C 178.700 178.468 0.232 RESID 16 (E): CA 59.800 59.366 0.434 RESID 16 (E): CB 29.100 28.935 0.165 RESID 16 (E): H 7.990 8.335 -0.345 RESID 17 (K): N 118.200 118.428 -0.228 RESID 17 (K): HA 3.780 3.926 -0.146 RESID 17 (K): C 179.000 178.650 0.350 RESID 17 (K): CA 59.600 59.410 0.190 RESID 17 (K): CB 32.400 32.357 0.043 RESID 17 (K): H 7.550 8.049 -0.499 RESID 18 (A): N 122.400 121.712 0.688 RESID 18 (A): HA 3.890 3.754 0.136 RESID 18 (A): C 178.900 179.360 -0.460 RESID 18 (A): CA 54.800 54.860 -0.060 RESID 18 (A): CB 17.100 17.953 -0.853 RESID 18 (A): H 8.060 7.381 0.679 RESID 19 (L): N 118.700 119.299 -0.599 RESID 19 (L): HA 3.690 3.888 -0.198 RESID 19 (L): C 177.700 178.339 -0.639 RESID 19 (L): CA 57.900 57.190 0.710 RESID 19 (L): CB 41.700 41.309 0.391 RESID 19 (L): H 8.280 7.336 0.944 RESID 20 (K): N 116.600 118.803 -2.203 RESID 20 (K): HA 3.780 3.838 -0.058 RESID 20 (K): C 179.700 178.809 0.891 RESID 20 (K): CA 60.000 59.562 0.438 RESID 20 (K): CB 32.400 32.004 0.396 RESID 20 (K): H 7.760 8.154 -0.394 RESID 21 (E): N 118.700 119.706 -1.006 RESID 21 (E): HA 4.300 4.066 0.234 RESID 21 (E): C 178.500 179.595 -1.095 RESID 21 (E): CA 58.400 59.515 -1.115 RESID 21 (E): CB 29.100 29.563 -0.463 RESID 21 (E): H 7.750 7.506 0.244 RESID 22 (M): N 119.100 119.231 -0.131 RESID 22 (M): HA 4.390 4.205 0.185 RESID 22 (M): C 178.800 178.847 -0.047 RESID 22 (M): CA 57.300 58.688 -1.388 RESID 22 (M): CB 31.200 32.877 -1.677 RESID 22 (M): H 8.300 7.991 0.309 RESID 23 (I): N 120.200 119.363 0.837 RESID 23 (I): HA 3.550 3.700 -0.150 RESID 23 (I): C 177.600 177.828 -0.228 RESID 23 (I): CA 66.100 64.369 1.731 RESID 23 (I): CB 37.700 37.112 0.588 RESID 23 (I): H 8.460 8.118 0.342 RESID 24 (R): N 120.200 120.519 -0.319 RESID 24 (R): HA 3.890 3.926 -0.036 RESID 24 (R): C 179.400 179.080 0.320 RESID 24 (R): CA 59.900 59.942 -0.042 RESID 24 (R): CB 30.200 30.026 0.174 RESID 24 (R): H 7.720 8.438 -0.718 RESID 25 (Q): N 117.100 118.329 -1.229 RESID 25 (Q): HA 3.930 4.067 -0.137 RESID 25 (Q): C 177.600 178.524 -0.924 RESID 25 (Q): CA 58.000 58.864 -0.864 RESID 25 (Q): CB 27.800 28.557 -0.757 RESID 25 (Q): H 8.190 8.218 -0.028 RESID 26 (A): N 120.300 122.812 -2.512 RESID 26 (A): HA 3.690 4.234 -0.544 RESID 26 (A): C 179.400 180.025 -0.625 RESID 26 (A): CA 54.200 55.229 -1.029 RESID 26 (A): CB 18.300 18.372 -0.072 RESID 26 (A): H 8.240 8.313 -0.073 RESID 27 (R): N 117.500 117.748 -0.248 RESID 27 (R): HA 4.070 4.113 -0.043 RESID 27 (R): C 178.900 178.366 0.534 RESID 27 (R): CA 58.500 59.406 -0.906 RESID 27 (R): CB 29.700 29.822 -0.122 RESID 27 (R): H 8.080 8.328 -0.248 RESID 28 (K): N 119.100 117.218 1.882 RESID 28 (K): HA 4.000 4.083 -0.083 RESID 28 (K): C 176.900 175.660 1.240 RESID 28 (K): CA 58.600 57.747 0.853 RESID 28 (K): CB 32.100 32.458 -0.358 RESID 28 (K): H 7.520 7.510 0.010 RESID 29 (F): N 114.500 117.942 -3.442 RESID 29 (F): HA 4.930 4.915 0.015 RESID 29 (F): C 173.600 175.357 -1.757 RESID 29 (F): CA 55.800 56.603 -0.803 RESID 29 (F): CB 39.000 42.946 -3.946 RESID 29 (F): H 7.010 7.931 -0.921 RESID 30 (A): N 121.600 122.099 -0.499 RESID 30 (A): HA 4.130 4.611 -0.481 RESID 30 (A): C 176.700 177.440 -0.740 RESID 30 (A): CA 52.900 51.532 1.368 RESID 30 (A): CB 17.000 18.842 -1.842 RESID 30 (A): H 7.830 8.458 -0.628 RESID 31 (G): N 105.400 107.015 -1.615 RESID 31 (G): C 173.100 173.047 0.053 RESID 31 (G): CA 45.100 45.469 -0.369 RESID 31 (G): H 7.950 7.700 0.250 RESID 32 (T): N 115.700 120.470 -4.770 RESID 32 (T): HA 4.580 4.790 -0.210 RESID 32 (T): C 173.100 174.173 -1.073 RESID 32 (T): CA 61.900 63.354 -1.454 RESID 32 (T): CB 70.500 69.141 1.359 RESID 32 (T): H 8.220 9.183 -0.963 RESID 33 (V): N 125.300 128.291 -2.991 RESID 33 (V): HA 5.150 4.884 0.266 RESID 33 (V): C 175.300 175.169 0.131 RESID 33 (V): CA 60.800 61.379 -0.579 RESID 33 (V): CB 34.300 33.385 0.915 RESID 33 (V): H 8.610 9.018 -0.408 RESID 34 (T): N 120.200 120.515 -0.315 RESID 34 (T): HA 4.670 4.785 -0.115 RESID 34 (T): CA 60.200 60.588 -0.388 RESID 34 (T): CB 71.600 69.951 1.649 RESID 34 (T): H 8.890 9.093 -0.203 RESID 35 (Y): N 118.100 119.685 -1.585 RESID 35 (Y): HA 5.720 5.753 -0.033 RESID 35 (Y): C 174.400 172.397 2.003 RESID 35 (Y): CA 56.200 56.180 0.020 RESID 35 (Y): CB 41.800 41.322 0.478 RESID 35 (Y): H 8.360 8.511 -0.151 RESID 36 (T): N 115.200 115.646 -0.446 RESID 36 (T): HA 4.400 5.163 -0.763 RESID 36 (T): CA 60.200 59.762 0.438 RESID 36 (T): CB 71.800 71.353 0.447 RESID 36 (T): H 9.020 8.941 0.079 RESID 37 (L): N 129.300 129.260 0.040 RESID 37 (L): HA 5.020 5.195 -0.175 RESID 37 (L): C 174.900 175.692 -0.792 RESID 37 (L): CA 54.400 53.546 0.854 RESID 37 (L): CB 43.800 43.946 -0.146 RESID 37 (L): H 8.850 8.987 -0.137 RESID 38 (D): N 127.200 124.436 2.764 RESID 38 (D): HA 4.850 4.867 -0.017 RESID 38 (D): CA 53.000 52.653 0.347 RESID 38 (D): CB 42.300 41.391 0.909 RESID 38 (D): H 8.740 8.921 -0.181 RESID 39 (G): N 114.000 115.622 -1.622 RESID 39 (G): C 174.000 174.685 -0.685 RESID 39 (G): CA 47.400 47.293 0.107 RESID 39 (G): H 8.700 8.965 -0.265 RESID 40 (N): N 124.400 124.232 0.168 RESID 40 (N): HA 5.070 4.819 0.251 RESID 40 (N): C 173.100 174.373 -1.273 RESID 40 (N): CA 53.200 52.379 0.821 RESID 40 (N): CB 39.300 38.632 0.668 RESID 40 (N): H 8.740 8.668 0.072 RESID 41 (D): N 118.500 121.928 -3.428 RESID 41 (D): HA 5.410 5.140 0.270 RESID 41 (D): C 173.600 174.677 -1.077 RESID 41 (D): CA 53.700 53.287 0.413 RESID 41 (D): CB 43.800 43.897 -0.097 RESID 41 (D): H 7.980 7.790 0.190 RESID 42 (L): N 125.100 127.789 -2.689 RESID 42 (L): HA 4.960 5.090 -0.130 RESID 42 (L): C 173.600 174.912 -1.312 RESID 42 (L): CA 53.400 53.711 -0.311 RESID 42 (L): CB 43.700 44.129 -0.429 RESID 42 (L): H 8.520 9.142 -0.622 RESID 43 (E): N 127.800 127.595 0.205 RESID 43 (E): HA 5.280 4.743 0.537 RESID 43 (E): C 174.900 175.426 -0.526 RESID 43 (E): CA 54.500 55.809 -1.309 RESID 43 (E): CB 32.000 30.679 1.321 RESID 43 (E): H 8.990 8.929 0.061 RESID 44 (I): N 126.300 129.052 -2.752 RESID 44 (I): HA 4.760 4.789 -0.029 RESID 44 (I): C 173.800 174.537 -0.737 RESID 44 (I): CA 60.000 60.461 -0.461 RESID 44 (I): CB 41.200 38.451 2.749 RESID 44 (I): H 9.590 9.229 0.361 RESID 45 (R): N 127.800 128.657 -0.857 RESID 45 (R): HA 5.250 4.991 0.259 RESID 45 (R): C 175.300 175.032 0.268 RESID 45 (R): CA 55.000 55.204 -0.204 RESID 45 (R): CB 31.700 31.776 -0.076 RESID 45 (R): H 9.130 9.341 -0.211 RESID 46 (I): N 125.800 128.573 -2.773 RESID 46 (I): HA 5.150 4.940 0.210 RESID 46 (I): C 175.600 174.846 0.754 RESID 46 (I): CA 60.100 60.100 0.000 RESID 46 (I): CB 39.900 40.216 -0.316 RESID 46 (I): H 9.180 9.074 0.106 RESID 47 (T): N 118.800 121.256 -2.456 RESID 47 (T): HA 5.010 4.839 0.171 RESID 47 (T): C 174.300 175.463 -1.163 RESID 47 (T): CA 60.100 60.564 -0.464 RESID 47 (T): CB 70.900 71.120 -0.220 RESID 47 (T): H 9.020 8.949 0.071 RESID 48 (G): N 109.000 114.514 -5.514 RESID 48 (G): C 174.700 174.686 0.014 RESID 48 (G): CA 46.200 45.042 1.158 RESID 48 (G): H 8.350 8.760 -0.410 RESID 49 (V): N 114.200 119.356 -5.156 RESID 49 (V): HA 4.260 3.983 0.277 RESID 49 (V): CA 58.200 60.702 -2.502 RESID 49 (V): CB 32.500 31.238 1.262 RESID 49 (V): H 7.760 7.683 0.077 RESID 50 (P): HA 4.580 4.518 0.062 RESID 50 (P): C 177.200 177.606 -0.406 RESID 50 (P): CA 61.800 62.546 -0.746 RESID 50 (P): CB 32.500 32.471 0.029 RESID 51 (E): N 123.400 123.836 -0.436 RESID 51 (E): HA 4.000 3.889 0.111 RESID 51 (E): C 178.500 178.317 0.183 RESID 51 (E): CA 59.500 59.674 -0.174 RESID 51 (E): CB 29.300 29.594 -0.294 RESID 51 (E): H 8.890 8.984 -0.094 RESID 52 (Q): N 115.200 117.259 -2.059 RESID 52 (Q): HA 4.100 4.080 0.020 RESID 52 (Q): C 177.300 177.100 0.200 RESID 52 (Q): CA 58.600 58.132 0.468 RESID 52 (Q): CB 27.700 28.059 -0.359 RESID 52 (Q): H 8.910 8.420 0.490 RESID 53 (V): N 114.900 120.577 -5.677 RESID 53 (V): HA 4.120 3.761 0.359 RESID 53 (V): C 176.100 177.561 -1.461 RESID 53 (V): CA 62.100 66.507 -4.407 RESID 53 (V): CB 31.900 31.248 0.652 RESID 53 (V): H 7.080 7.465 -0.385 RESID 54 (R): N 121.500 120.925 0.575 RESID 54 (R): HA 3.620 3.893 -0.273 RESID 54 (R): C 177.100 178.547 -1.447 RESID 54 (R): CA 60.400 59.340 1.060 RESID 54 (R): CB 29.700 29.887 -0.187 RESID 54 (R): H 7.510 8.005 -0.495 RESID 55 (K): N 116.800 118.547 -1.747 RESID 55 (K): HA 3.890 4.047 -0.157 RESID 55 (K): C 176.000 179.740 -3.740 RESID 55 (K): CA 59.600 59.720 -0.120 RESID 55 (K): CB 31.800 32.386 -0.586 RESID 55 (K): H 8.170 7.773 0.397 RESID 56 (E): N 120.200 119.686 0.514 RESID 56 (E): HA 4.050 4.022 0.028 RESID 56 (E): CA 59.100 59.077 0.023 RESID 56 (E): CB 29.200 29.515 -0.315 RESID 56 (E): H 7.600 8.117 -0.517 RESID 57 (L): N 120.200 120.981 -0.781 RESID 57 (L): HA 3.970 4.002 -0.032 RESID 57 (L): C 178.300 178.682 -0.382 RESID 57 (L): CA 57.700 57.889 -0.189 RESID 57 (L): CB 42.000 41.666 0.334 RESID 57 (L): H 7.980 8.225 -0.245 RESID 58 (A): N 120.600 121.510 -0.910 RESID 58 (A): HA 3.400 3.943 -0.543 RESID 58 (A): C 178.600 179.072 -0.472 RESID 58 (A): CA 55.200 55.439 -0.239 RESID 58 (A): CB 17.600 18.223 -0.623 RESID 58 (A): H 7.820 8.083 -0.263 RESID 59 (K): N 116.600 118.502 -1.902 RESID 59 (K): HA 3.990 3.949 0.041 RESID 59 (K): C 179.900 177.696 2.204 RESID 59 (K): CA 59.400 59.444 -0.044 RESID 59 (K): CB 32.000 32.115 -0.115 RESID 59 (K): H 7.630 7.719 -0.089 RESID 60 (E): N 120.700 118.726 1.974 RESID 60 (E): HA 4.390 4.160 0.230 RESID 60 (E): C 178.100 178.325 -0.225 RESID 60 (E): CA 58.100 59.410 -1.310 RESID 60 (E): CB 28.800 29.699 -0.899 RESID 60 (E): H 7.950 8.116 -0.166 RESID 61 (A): N 122.400 122.376 0.024 RESID 61 (A): HA 4.160 4.449 -0.289 RESID 61 (A): C 179.100 180.172 -1.072 RESID 61 (A): CA 56.000 55.072 0.928 RESID 61 (A): CB 17.300 18.737 -1.437 RESID 61 (A): H 8.300 8.510 -0.210 RESID 62 (E): N 115.600 118.238 -2.638 RESID 62 (E): HA 4.040 4.055 -0.015 RESID 62 (E): C 179.200 179.268 -0.068 RESID 62 (E): CA 59.200 59.675 -0.475 RESID 62 (E): CB 29.300 29.263 0.037 RESID 62 (E): H 8.100 8.194 -0.094 RESID 63 (R): N 122.800 120.436 2.364 RESID 63 (R): HA 4.040 4.216 -0.176 RESID 63 (R): C 179.100 179.045 0.055 RESID 63 (R): CA 59.600 58.621 0.979 RESID 63 (R): CB 29.800 29.929 -0.129 RESID 63 (R): H 8.250 7.332 0.918 RESID 64 (L): N 120.800 120.033 0.767 RESID 64 (L): HA 3.870 4.090 -0.220 RESID 64 (L): C 178.200 179.197 -0.997 RESID 64 (L): CA 57.500 57.939 -0.439 RESID 64 (L): CB 42.300 41.867 0.433 RESID 64 (L): H 8.460 8.567 -0.107 RESID 65 (A): N 120.200 122.122 -1.922 RESID 65 (A): HA 4.050 4.297 -0.247 RESID 65 (A): C 179.500 180.050 -0.550 RESID 65 (A): CA 55.200 55.698 -0.498 RESID 65 (A): CB 17.900 18.361 -0.461 RESID 65 (A): H 8.190 8.538 -0.348 RESID 66 (K): N 116.500 117.588 -1.088 RESID 66 (K): HA 4.190 4.088 0.102 RESID 66 (K): C 178.800 179.012 -0.212 RESID 66 (K): CA 58.900 59.350 -0.450 RESID 66 (K): CB 32.300 31.935 0.365 RESID 66 (K): H 7.700 8.436 -0.736 RESID 67 (E): N 120.200 119.417 0.783 RESID 67 (E): HA 3.840 3.949 -0.109 RESID 67 (E): C 178.000 177.682 0.318 RESID 67 (E): CA 59.100 59.049 0.051 RESID 67 (E): CB 29.300 29.371 -0.071 RESID 67 (E): H 8.270 7.927 0.343 RESID 68 (F): N 113.400 113.996 -0.596 RESID 68 (F): HA 4.760 4.625 0.135 RESID 68 (F): C 174.400 175.122 -0.722 RESID 68 (F): CA 56.300 57.323 -1.023 RESID 68 (F): CB 39.400 38.880 0.520 RESID 68 (F): H 7.800 7.446 0.354 RESID 69 (N): N 118.200 117.301 0.899 RESID 69 (N): HA 4.510 4.354 0.156 RESID 69 (N): CA 54.200 54.476 -0.276 RESID 69 (N): CB 37.000 37.889 -0.889 RESID 69 (N): H 7.950 8.005 -0.055 RESID 70 (I): N 113.900 115.360 -1.460 RESID 70 (I): HA 4.950 4.464 0.486 RESID 70 (I): CA 59.800 59.424 0.376 RESID 70 (I): CB 40.000 39.636 0.364 RESID 70 (I): H 8.480 7.891 0.589 RESID 71 (T): N 113.600 118.421 -4.821 RESID 71 (T): HA 4.820 4.888 -0.068 RESID 71 (T): C 173.500 173.799 -0.299 RESID 71 (T): CA 61.500 61.881 -0.381 RESID 71 (T): CB 71.200 70.967 0.233 RESID 71 (T): H 8.520 8.456 0.064 RESID 72 (V): N 122.600 122.233 0.367 RESID 72 (V): HA 5.330 4.967 0.363 RESID 72 (V): C 173.200 173.642 -0.442 RESID 72 (V): CA 59.200 60.189 -0.989 RESID 72 (V): CB 35.800 34.886 0.914 RESID 72 (V): H 8.720 8.461 0.259 RESID 73 (T): N 119.300 118.775 0.525 RESID 73 (T): HA 4.410 5.014 -0.604 RESID 73 (T): CA 60.100 58.812 1.288 RESID 73 (T): CB 71.800 72.219 -0.419 RESID 73 (T): H 8.430 8.269 0.161 RESID 74 (Y): N 118.100 119.050 -0.950 RESID 74 (Y): HA 5.530 5.488 0.042 RESID 74 (Y): CA 55.900 56.440 -0.540 RESID 74 (Y): CB 41.600 42.840 -1.240 RESID 74 (Y): H 8.120 8.448 -0.328 RESID 75 (T): N 115.000 115.031 -0.031 RESID 75 (T): HA 4.590 5.108 -0.518 RESID 75 (T): CA 60.700 61.520 -0.820 RESID 75 (T): CB 71.700 71.556 0.144 RESID 75 (T): H 8.810 8.929 -0.119 RESID 76 (I): N 124.400 126.270 -1.870 RESID 76 (I): HA 4.800 4.659 0.141 RESID 76 (I): C 175.300 174.820 0.480 RESID 76 (I): CA 59.900 60.276 -0.376 RESID 76 (I): CB 39.500 42.146 -2.646 RESID 76 (I): H 8.650 8.863 -0.213 RESID 77 (R): N 125.900 127.673 -1.773 RESID 77 (R): HA 4.570 4.608 -0.038 RESID 77 (R): CA 55.100 55.851 -0.751 RESID 77 (R): CB 32.500 30.114 2.386 RESID 77 (R): H 8.680 8.689 -0.009 RESID 78 (L): N 124.400 127.379 -2.979 RESID 78 (L): HA 4.320 5.122 -0.802 RESID 78 (L): C 177.000 174.679 2.321 RESID 78 (L): CA 55.200 53.567 1.633 RESID 78 (L): CB 42.200 45.149 -2.949 RESID 78 (L): H 8.500 9.055 -0.555 RESID 79 (E): N 121.300 128.266 -6.966 RESID 79 (E): HA 4.150 4.870 -0.720 RESID 79 (E): C 173.700 176.050 -2.350 RESID 79 (E): CA 55.400 55.113 0.287 RESID 79 (E): CB 30.100 31.210 -1.110 RESID 79 (E): H 8.310 8.993 -0.683 RESID 80 (H): N 125.300 121.371 3.929 RESID 80 (H): HA 4.580 5.584 -1.004 RESID 80 (H): CA 57.100 53.719 3.381 RESID 80 (H): CB 30.300 33.144 -2.844 RESID 80 (H): H 8.090 8.744 -0.654 N HA C CA CB H RESID 2 (E): 0.060 0.241 -1.402 -1.032 0.498 0.060 RESID 3 (M): 0.222 0.216 -1.384 0.046 1.757 0.222 RESID 4 (D): -0.413 0.449 -0.304 -1.118 0.014 -0.413 RESID 5 (I): 0.254 -0.262 -1.084 0.007 1.180 0.254 RESID 6 (R): 0.468 -0.122 0.202 -0.494 0.499 0.468 RESID 7 (F): 0.407 0.460 0.418 -0.653 1.359 0.407 RESID 8 (R): -0.565 0.220 0.009 -0.072 0.558 -0.565 RESID 9 (G): 0.111 9999.999 -2.379 -0.731 9999.999 0.111 RESID 10 (D): -0.383 0.075 -0.826 -0.889 -0.111 -0.383 RESID 11 (D): -0.026 0.106 -1.044 -1.700 0.442 -0.026 RESID 12 (L): -0.116 -0.050 0.869 -1.198 0.006 -0.116 RESID 13 (E): -0.342 -0.004 0.226 0.466 0.709 -0.342 RESID 14 (A): 0.045 0.321 0.479 0.150 1.333 0.045 RESID 15 (F): -0.550 0.016 0.244 -3.482 -1.501 -0.550 RESID 16 (E): -0.345 -0.118 0.232 0.434 0.165 -0.345 RESID 17 (K): -0.499 -0.146 0.350 0.190 0.043 -0.499 RESID 18 (A): 0.679 0.136 -0.460 -0.060 -0.853 0.679 RESID 19 (L): 0.944 -0.198 -0.639 0.710 0.391 0.944 RESID 20 (K): -0.394 -0.058 0.891 0.438 0.396 -0.394 RESID 21 (E): 0.244 0.234 -1.095 -1.115 -0.463 0.244 RESID 22 (M): 0.309 0.185 -0.047 -1.388 -1.677 0.309 RESID 23 (I): 0.342 -0.150 -0.228 1.731 0.588 0.342 RESID 24 (R): -0.718 -0.036 0.320 -0.042 0.174 -0.718 RESID 25 (Q): -0.028 -0.137 -0.924 -0.864 -0.757 -0.028 RESID 26 (A): -0.073 -0.544 -0.625 -1.029 -0.072 -0.073 RESID 27 (R): -0.248 -0.043 0.534 -0.906 -0.122 -0.248 RESID 28 (K): 0.010 -0.083 1.240 0.853 -0.358 0.010 RESID 29 (F): -0.921 0.015 -1.757 -0.803 -3.946 -0.921 RESID 30 (A): -0.628 -0.481 -0.740 1.368 -1.842 -0.628 RESID 31 (G): 0.250 9999.999 0.053 -0.369 9999.999 0.250 RESID 32 (T): -0.963 -0.210 -1.073 -1.454 1.359 -0.963 RESID 33 (V): -0.408 0.266 0.131 -0.579 0.915 -0.408 RESID 34 (T): -0.203 -0.115 9999.999 -0.388 1.649 -0.203 RESID 35 (Y): -0.151 -0.033 2.003 0.020 0.478 -0.151 RESID 36 (T): 0.079 -0.763 9999.999 0.438 0.447 0.079 RESID 37 (L): -0.137 -0.175 -0.792 0.854 -0.146 -0.137 RESID 38 (D): -0.181 -0.017 9999.999 0.347 0.909 -0.181 RESID 39 (G): -0.265 9999.999 -0.685 0.107 9999.999 -0.265 RESID 40 (N): 0.072 0.251 -1.273 0.821 0.668 0.072 RESID 41 (D): 0.190 0.270 -1.077 0.413 -0.097 0.190 RESID 42 (L): -0.622 -0.130 -1.312 -0.311 -0.429 -0.622 RESID 43 (E): 0.061 0.537 -0.526 -1.309 1.321 0.061 RESID 44 (I): 0.361 -0.029 -0.737 -0.461 2.749 0.361 RESID 45 (R): -0.211 0.259 0.268 -0.204 -0.076 -0.211 RESID 46 (I): 0.106 0.210 0.754 0.000 -0.316 0.106 RESID 47 (T): 0.071 0.171 -1.163 -0.464 -0.220 0.071 RESID 48 (G): -0.410 9999.999 0.014 1.158 9999.999 -0.410 RESID 49 (V): 0.077 0.277 9999.999 -2.502 1.262 0.077 RESID 50 (P): 9999.999 0.062 -0.406 -0.746 0.029 9999.999 RESID 51 (E): -0.094 0.111 0.183 -0.174 -0.294 -0.094 RESID 52 (Q): 0.490 0.020 0.200 0.468 -0.359 0.490 RESID 53 (V): -0.385 0.359 -1.461 -4.407 0.652 -0.385 RESID 54 (R): -0.495 -0.273 -1.447 1.060 -0.187 -0.495 RESID 55 (K): 0.397 -0.157 -3.740 -0.120 -0.586 0.397 RESID 56 (E): -0.517 0.028 9999.999 0.023 -0.315 -0.517 RESID 57 (L): -0.245 -0.032 -0.382 -0.189 0.334 -0.245 RESID 58 (A): -0.263 -0.543 -0.472 -0.239 -0.623 -0.263 RESID 59 (K): -0.089 0.041 2.204 -0.044 -0.115 -0.089 RESID 60 (E): -0.166 0.230 -0.225 -1.310 -0.899 -0.166 RESID 61 (A): -0.210 -0.289 -1.072 0.928 -1.437 -0.210 RESID 62 (E): -0.094 -0.015 -0.068 -0.475 0.037 -0.094 RESID 63 (R): 0.918 -0.176 0.055 0.979 -0.129 0.918 RESID 64 (L): -0.107 -0.220 -0.997 -0.439 0.433 -0.107 RESID 65 (A): -0.348 -0.247 -0.550 -0.498 -0.461 -0.348 RESID 66 (K): -0.736 0.102 -0.212 -0.450 0.365 -0.736 RESID 67 (E): 0.343 -0.109 0.318 0.051 -0.071 0.343 RESID 68 (F): 0.354 0.135 -0.722 -1.023 0.520 0.354 RESID 69 (N): -0.055 0.156 9999.999 -0.276 -0.889 -0.055 RESID 70 (I): 0.589 0.486 9999.999 0.376 0.364 0.589 RESID 71 (T): 0.064 -0.068 -0.299 -0.381 0.233 0.064 RESID 72 (V): 0.259 0.363 -0.442 -0.989 0.914 0.259 RESID 73 (T): 0.161 -0.604 9999.999 1.288 -0.419 0.161 RESID 74 (Y): -0.328 0.042 9999.999 -0.540 -1.240 -0.328 RESID 75 (T): -0.119 -0.518 9999.999 -0.820 0.144 -0.119 RESID 76 (I): -0.213 0.141 0.480 -0.376 -2.646 -0.213 RESID 77 (R): -0.009 -0.038 9999.999 -0.751 2.386 -0.009 RESID 78 (L): -0.555 -0.802 2.321 1.633 -2.949 -0.555 RESID 79 (E): -0.683 -0.720 -2.350 0.287 -1.110 -0.683 RESID 80 (H): -0.654 -1.004 9999.999 3.381 -2.844 -0.654 Std.dev. of prediction error for N: 2.09351 ppm Average of prediction error for N: 1.08119 (> 3*2.09351/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.35943 ppm RMS(OBS, PRED) for HA (n=83): 0.30598 ppm RMS(OBS, PRED) for C (n=67): 1.06891 ppm RMS(OBS, PRED) for CA (n=79): 1.09917 ppm RMS(OBS, PRED) for CB (n=75): 1.12705 ppm RMS(OBS, PRED) for H (n=78): 0.403895 ppm ############################################################################ For conformer 9: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.450 -4.350 RESID 2 (E): HA 5.260 5.137 0.123 RESID 2 (E): C 174.300 173.996 0.304 RESID 2 (E): CA 54.300 55.105 -0.805 RESID 2 (E): CB 32.400 33.334 -0.934 RESID 2 (E): H 8.720 8.863 -0.143 RESID 3 (M): N 122.600 126.593 -3.993 RESID 3 (M): HA 5.120 5.173 -0.053 RESID 3 (M): C 172.600 174.030 -1.430 RESID 3 (M): CA 54.600 54.067 0.533 RESID 3 (M): CB 37.000 35.537 1.463 RESID 3 (M): H 8.990 8.946 0.044 RESID 4 (D): N 126.300 126.258 0.042 RESID 4 (D): HA 5.650 5.161 0.489 RESID 4 (D): C 175.000 175.364 -0.364 RESID 4 (D): CA 52.600 53.584 -0.984 RESID 4 (D): CB 41.800 41.996 -0.196 RESID 4 (D): H 8.810 8.709 0.101 RESID 5 (I): N 124.600 124.537 0.063 RESID 5 (I): HA 4.470 5.090 -0.620 RESID 5 (I): C 173.600 175.184 -1.584 RESID 5 (I): CA 60.500 59.429 1.071 RESID 5 (I): CB 41.100 40.538 0.562 RESID 5 (I): H 9.520 9.066 0.454 RESID 6 (R): N 127.500 124.905 2.595 RESID 6 (R): HA 5.410 5.407 0.003 RESID 6 (R): C 175.300 175.047 0.253 RESID 6 (R): CA 54.400 54.616 -0.216 RESID 6 (R): CB 32.500 33.179 -0.679 RESID 6 (R): H 8.970 8.910 0.060 RESID 7 (F): N 125.400 122.790 2.610 RESID 7 (F): HA 5.720 5.113 0.607 RESID 7 (F): C 174.800 174.874 -0.074 RESID 7 (F): CA 56.000 57.064 -1.064 RESID 7 (F): CB 42.300 41.933 0.367 RESID 7 (F): H 9.530 9.182 0.348 RESID 8 (R): N 121.100 122.230 -1.130 RESID 8 (R): HA 5.700 5.643 0.057 RESID 8 (R): C 175.400 175.201 0.199 RESID 8 (R): CA 54.500 55.159 -0.659 RESID 8 (R): CB 33.800 34.153 -0.353 RESID 8 (R): H 8.770 9.388 -0.618 RESID 9 (G): N 111.500 112.302 -0.802 RESID 9 (G): C 171.200 170.993 0.207 RESID 9 (G): CA 45.200 46.005 -0.805 RESID 9 (G): H 8.630 8.175 0.455 RESID 10 (D): N 117.300 120.475 -3.175 RESID 10 (D): HA 4.710 5.409 -0.699 RESID 10 (D): C 175.300 174.387 0.913 RESID 10 (D): CA 53.400 53.023 0.377 RESID 10 (D): CB 41.400 44.517 -3.117 RESID 10 (D): H 8.230 8.712 -0.482 RESID 11 (D): N 119.000 123.943 -4.943 RESID 11 (D): HA 4.690 4.764 -0.074 RESID 11 (D): C 175.500 176.072 -0.572 RESID 11 (D): CA 52.600 54.607 -2.007 RESID 11 (D): CB 41.500 40.257 1.243 RESID 11 (D): H 7.400 8.995 -1.595 RESID 12 (L): N 125.800 126.329 -0.529 RESID 12 (L): HA 3.850 4.128 -0.278 RESID 12 (L): C 179.100 178.758 0.342 RESID 12 (L): CA 57.800 58.358 -0.558 RESID 12 (L): CB 41.700 41.844 -0.144 RESID 12 (L): H 8.520 8.705 -0.185 RESID 13 (E): N 119.800 118.255 1.545 RESID 13 (E): HA 3.980 3.930 0.050 RESID 13 (E): C 178.600 178.779 -0.179 RESID 13 (E): CA 59.300 59.475 -0.175 RESID 13 (E): CB 29.100 29.283 -0.183 RESID 13 (E): H 8.140 8.319 -0.179 RESID 14 (A): N 122.200 122.570 -0.370 RESID 14 (A): HA 3.380 2.406 0.974 RESID 14 (A): C 179.300 179.534 -0.234 RESID 14 (A): CA 54.400 54.291 0.109 RESID 14 (A): CB 18.700 18.240 0.460 RESID 14 (A): H 7.460 7.691 -0.231 RESID 15 (F): N 115.400 119.283 -3.883 RESID 15 (F): HA 3.850 3.979 -0.129 RESID 15 (F): C 177.000 177.039 -0.039 RESID 15 (F): CA 57.700 60.932 -3.232 RESID 15 (F): CB 37.500 39.132 -1.632 RESID 15 (F): H 7.380 7.532 -0.152 RESID 16 (E): N 118.800 117.897 0.903 RESID 16 (E): HA 3.660 3.449 0.211 RESID 16 (E): C 178.700 178.711 -0.011 RESID 16 (E): CA 59.800 58.929 0.871 RESID 16 (E): CB 29.100 29.105 -0.005 RESID 16 (E): H 7.990 8.071 -0.081 RESID 17 (K): N 118.200 119.518 -1.318 RESID 17 (K): HA 3.780 3.912 -0.132 RESID 17 (K): C 179.000 178.940 0.060 RESID 17 (K): CA 59.600 59.145 0.455 RESID 17 (K): CB 32.400 32.167 0.233 RESID 17 (K): H 7.550 8.151 -0.601 RESID 18 (A): N 122.400 121.994 0.406 RESID 18 (A): HA 3.890 3.998 -0.108 RESID 18 (A): C 178.900 179.763 -0.863 RESID 18 (A): CA 54.800 54.938 -0.138 RESID 18 (A): CB 17.100 17.728 -0.628 RESID 18 (A): H 8.060 7.414 0.646 RESID 19 (L): N 118.700 119.113 -0.413 RESID 19 (L): HA 3.690 3.829 -0.139 RESID 19 (L): C 177.700 178.093 -0.393 RESID 19 (L): CA 57.900 57.404 0.496 RESID 19 (L): CB 41.700 41.208 0.492 RESID 19 (L): H 8.280 7.556 0.724 RESID 20 (K): N 116.600 118.583 -1.983 RESID 20 (K): HA 3.780 3.727 0.053 RESID 20 (K): C 179.700 178.710 0.990 RESID 20 (K): CA 60.000 59.819 0.181 RESID 20 (K): CB 32.400 32.156 0.244 RESID 20 (K): H 7.760 7.971 -0.211 RESID 21 (E): N 118.700 119.027 -0.327 RESID 21 (E): HA 4.300 3.965 0.335 RESID 21 (E): C 178.500 179.674 -1.174 RESID 21 (E): CA 58.400 59.523 -1.123 RESID 21 (E): CB 29.100 29.246 -0.146 RESID 21 (E): H 7.750 8.327 -0.577 RESID 22 (M): N 119.100 118.668 0.432 RESID 22 (M): HA 4.390 4.197 0.193 RESID 22 (M): C 178.800 178.865 -0.065 RESID 22 (M): CA 57.300 58.846 -1.546 RESID 22 (M): CB 31.200 32.975 -1.775 RESID 22 (M): H 8.300 7.946 0.354 RESID 23 (I): N 120.200 119.409 0.791 RESID 23 (I): HA 3.550 3.606 -0.056 RESID 23 (I): C 177.600 177.921 -0.321 RESID 23 (I): CA 66.100 64.874 1.226 RESID 23 (I): CB 37.700 37.305 0.395 RESID 23 (I): H 8.460 8.174 0.286 RESID 24 (R): N 120.200 120.650 -0.450 RESID 24 (R): HA 3.890 3.778 0.112 RESID 24 (R): C 179.400 178.720 0.680 RESID 24 (R): CA 59.900 59.830 0.070 RESID 24 (R): CB 30.200 29.702 0.498 RESID 24 (R): H 7.720 8.303 -0.583 RESID 25 (Q): N 117.100 118.058 -0.958 RESID 25 (Q): HA 3.930 3.810 0.120 RESID 25 (Q): C 177.600 178.342 -0.742 RESID 25 (Q): CA 58.000 58.453 -0.453 RESID 25 (Q): CB 27.800 28.368 -0.568 RESID 25 (Q): H 8.190 7.954 0.236 RESID 26 (A): N 120.300 122.099 -1.799 RESID 26 (A): HA 3.690 4.280 -0.590 RESID 26 (A): C 179.400 179.892 -0.492 RESID 26 (A): CA 54.200 55.051 -0.851 RESID 26 (A): CB 18.300 18.278 0.022 RESID 26 (A): H 8.240 8.434 -0.194 RESID 27 (R): N 117.500 117.526 -0.026 RESID 27 (R): HA 4.070 4.053 0.017 RESID 27 (R): C 178.900 178.006 0.894 RESID 27 (R): CA 58.500 59.275 -0.775 RESID 27 (R): CB 29.700 29.714 -0.014 RESID 27 (R): H 8.080 7.800 0.280 RESID 28 (K): N 119.100 116.588 2.512 RESID 28 (K): HA 4.000 4.173 -0.173 RESID 28 (K): C 176.900 176.588 0.312 RESID 28 (K): CA 58.600 57.232 1.368 RESID 28 (K): CB 32.100 32.826 -0.726 RESID 28 (K): H 7.520 7.346 0.174 RESID 29 (F): N 114.500 118.490 -3.990 RESID 29 (F): HA 4.930 4.687 0.243 RESID 29 (F): C 173.600 175.085 -1.485 RESID 29 (F): CA 55.800 57.592 -1.792 RESID 29 (F): CB 39.000 40.353 -1.353 RESID 29 (F): H 7.010 7.341 -0.331 RESID 30 (A): N 121.600 127.156 -5.556 RESID 30 (A): HA 4.130 4.375 -0.245 RESID 30 (A): C 176.700 176.793 -0.093 RESID 30 (A): CA 52.900 51.722 1.178 RESID 30 (A): CB 17.000 17.596 -0.596 RESID 30 (A): H 7.830 8.770 -0.940 RESID 31 (G): N 105.400 107.902 -2.502 RESID 31 (G): C 173.100 171.921 1.179 RESID 31 (G): CA 45.100 45.857 -0.757 RESID 31 (G): H 7.950 8.202 -0.252 RESID 32 (T): N 115.700 115.390 0.310 RESID 32 (T): HA 4.580 5.128 -0.548 RESID 32 (T): C 173.100 173.484 -0.384 RESID 32 (T): CA 61.900 61.424 0.476 RESID 32 (T): CB 70.500 72.409 -1.909 RESID 32 (T): H 8.220 8.547 -0.327 RESID 33 (V): N 125.300 126.699 -1.399 RESID 33 (V): HA 5.150 5.272 -0.122 RESID 33 (V): C 175.300 175.545 -0.245 RESID 33 (V): CA 60.800 60.520 0.280 RESID 33 (V): CB 34.300 35.012 -0.712 RESID 33 (V): H 8.610 8.915 -0.305 RESID 34 (T): N 120.200 117.446 2.754 RESID 34 (T): HA 4.670 5.430 -0.760 RESID 34 (T): CA 60.200 59.233 0.967 RESID 34 (T): CB 71.600 72.025 -0.425 RESID 34 (T): H 8.890 9.225 -0.335 RESID 35 (Y): N 118.100 118.271 -0.171 RESID 35 (Y): HA 5.720 6.141 -0.421 RESID 35 (Y): C 174.400 172.905 1.495 RESID 35 (Y): CA 56.200 56.320 -0.120 RESID 35 (Y): CB 41.800 41.410 0.390 RESID 35 (Y): H 8.360 8.821 -0.461 RESID 36 (T): N 115.200 116.045 -0.845 RESID 36 (T): HA 4.400 5.075 -0.675 RESID 36 (T): CA 60.200 59.993 0.207 RESID 36 (T): CB 71.800 71.776 0.024 RESID 36 (T): H 9.020 8.851 0.169 RESID 37 (L): N 129.300 128.099 1.201 RESID 37 (L): HA 5.020 4.998 0.022 RESID 37 (L): C 174.900 175.615 -0.715 RESID 37 (L): CA 54.400 53.649 0.751 RESID 37 (L): CB 43.800 43.774 0.026 RESID 37 (L): H 8.850 8.748 0.102 RESID 38 (D): N 127.200 124.162 3.038 RESID 38 (D): HA 4.850 4.831 0.019 RESID 38 (D): CA 53.000 52.590 0.410 RESID 38 (D): CB 42.300 41.250 1.050 RESID 38 (D): H 8.740 8.844 -0.104 RESID 39 (G): N 114.000 115.485 -1.485 RESID 39 (G): C 174.000 174.800 -0.800 RESID 39 (G): CA 47.400 47.268 0.132 RESID 39 (G): H 8.700 8.917 -0.217 RESID 40 (N): N 124.400 124.403 -0.003 RESID 40 (N): HA 5.070 4.789 0.281 RESID 40 (N): C 173.100 174.485 -1.385 RESID 40 (N): CA 53.200 53.075 0.125 RESID 40 (N): CB 39.300 39.179 0.121 RESID 40 (N): H 8.740 8.400 0.340 RESID 41 (D): N 118.500 118.786 -0.286 RESID 41 (D): HA 5.410 5.078 0.332 RESID 41 (D): C 173.600 175.752 -2.152 RESID 41 (D): CA 53.700 53.292 0.408 RESID 41 (D): CB 43.800 42.619 1.181 RESID 41 (D): H 7.980 8.101 -0.121 RESID 42 (L): N 125.100 123.925 1.175 RESID 42 (L): HA 4.960 4.916 0.044 RESID 42 (L): C 173.600 174.959 -1.359 RESID 42 (L): CA 53.400 54.280 -0.880 RESID 42 (L): CB 43.700 44.885 -1.185 RESID 42 (L): H 8.520 9.025 -0.505 RESID 43 (E): N 127.800 126.817 0.983 RESID 43 (E): HA 5.280 4.806 0.474 RESID 43 (E): C 174.900 175.624 -0.724 RESID 43 (E): CA 54.500 56.675 -2.175 RESID 43 (E): CB 32.000 30.130 1.870 RESID 43 (E): H 8.990 8.921 0.069 RESID 44 (I): N 126.300 126.533 -0.233 RESID 44 (I): HA 4.760 5.102 -0.342 RESID 44 (I): C 173.800 174.312 -0.512 RESID 44 (I): CA 60.000 60.641 -0.641 RESID 44 (I): CB 41.200 40.077 1.123 RESID 44 (I): H 9.590 9.184 0.406 RESID 45 (R): N 127.800 129.504 -1.704 RESID 45 (R): HA 5.250 5.158 0.092 RESID 45 (R): C 175.300 174.764 0.536 RESID 45 (R): CA 55.000 54.577 0.423 RESID 45 (R): CB 31.700 33.477 -1.777 RESID 45 (R): H 9.130 9.283 -0.153 RESID 46 (I): N 125.800 127.365 -1.565 RESID 46 (I): HA 5.150 4.706 0.444 RESID 46 (I): C 175.600 174.484 1.116 RESID 46 (I): CA 60.100 59.981 0.119 RESID 46 (I): CB 39.900 39.387 0.513 RESID 46 (I): H 9.180 9.282 -0.102 RESID 47 (T): N 118.800 123.334 -4.534 RESID 47 (T): HA 5.010 4.787 0.223 RESID 47 (T): C 174.300 175.310 -1.010 RESID 47 (T): CA 60.100 61.596 -1.496 RESID 47 (T): CB 70.900 68.683 2.217 RESID 47 (T): H 9.020 9.118 -0.098 RESID 48 (G): N 109.000 115.259 -6.259 RESID 48 (G): C 174.700 173.791 0.909 RESID 48 (G): CA 46.200 46.405 -0.205 RESID 48 (G): H 8.350 8.627 -0.277 RESID 49 (V): N 114.200 113.643 0.557 RESID 49 (V): HA 4.260 4.530 -0.270 RESID 49 (V): CA 58.200 57.805 0.395 RESID 49 (V): CB 32.500 33.614 -1.114 RESID 49 (V): H 7.760 7.256 0.504 RESID 50 (P): HA 4.580 4.643 -0.063 RESID 50 (P): C 177.200 177.832 -0.632 RESID 50 (P): CA 61.800 62.625 -0.825 RESID 50 (P): CB 32.500 32.674 -0.174 RESID 51 (E): N 123.400 124.119 -0.719 RESID 51 (E): HA 4.000 3.908 0.092 RESID 51 (E): C 178.500 178.341 0.159 RESID 51 (E): CA 59.500 59.710 -0.210 RESID 51 (E): CB 29.300 29.440 -0.140 RESID 51 (E): H 8.890 9.019 -0.129 RESID 52 (Q): N 115.200 116.944 -1.744 RESID 52 (Q): HA 4.100 4.101 -0.001 RESID 52 (Q): C 177.300 177.016 0.284 RESID 52 (Q): CA 58.600 58.238 0.362 RESID 52 (Q): CB 27.700 27.909 -0.209 RESID 52 (Q): H 8.910 8.543 0.367 RESID 53 (V): N 114.900 120.007 -5.107 RESID 53 (V): HA 4.120 4.110 0.010 RESID 53 (V): C 176.100 177.467 -1.367 RESID 53 (V): CA 62.100 63.692 -1.592 RESID 53 (V): CB 31.900 32.142 -0.242 RESID 53 (V): H 7.080 7.435 -0.355 RESID 54 (R): N 121.500 123.056 -1.556 RESID 54 (R): HA 3.620 3.966 -0.346 RESID 54 (R): C 177.100 178.322 -1.222 RESID 54 (R): CA 60.400 59.752 0.648 RESID 54 (R): CB 29.700 29.865 -0.165 RESID 54 (R): H 7.510 8.266 -0.756 RESID 55 (K): N 116.800 117.792 -0.992 RESID 55 (K): HA 3.890 4.035 -0.145 RESID 55 (K): C 176.000 178.978 -2.978 RESID 55 (K): CA 59.600 59.335 0.265 RESID 55 (K): CB 31.800 32.237 -0.437 RESID 55 (K): H 8.170 8.142 0.028 RESID 56 (E): N 120.200 119.617 0.583 RESID 56 (E): HA 4.050 4.092 -0.042 RESID 56 (E): CA 59.100 58.949 0.151 RESID 56 (E): CB 29.200 29.506 -0.306 RESID 56 (E): H 7.600 8.095 -0.495 RESID 57 (L): N 120.200 120.233 -0.033 RESID 57 (L): HA 3.970 4.056 -0.086 RESID 57 (L): C 178.300 178.899 -0.599 RESID 57 (L): CA 57.700 57.960 -0.260 RESID 57 (L): CB 42.000 41.628 0.372 RESID 57 (L): H 7.980 8.333 -0.353 RESID 58 (A): N 120.600 121.329 -0.729 RESID 58 (A): HA 3.400 3.674 -0.274 RESID 58 (A): C 178.600 178.850 -0.250 RESID 58 (A): CA 55.200 55.171 0.029 RESID 58 (A): CB 17.600 18.274 -0.674 RESID 58 (A): H 7.820 8.113 -0.293 RESID 59 (K): N 116.600 118.130 -1.530 RESID 59 (K): HA 3.990 3.813 0.177 RESID 59 (K): C 179.900 178.959 0.941 RESID 59 (K): CA 59.400 59.831 -0.431 RESID 59 (K): CB 32.000 32.561 -0.561 RESID 59 (K): H 7.630 7.908 -0.278 RESID 60 (E): N 120.700 119.604 1.096 RESID 60 (E): HA 4.390 4.043 0.347 RESID 60 (E): C 178.100 179.215 -1.115 RESID 60 (E): CA 58.100 59.022 -0.922 RESID 60 (E): CB 28.800 29.690 -0.890 RESID 60 (E): H 7.950 8.490 -0.540 RESID 61 (A): N 122.400 122.937 -0.537 RESID 61 (A): HA 4.160 4.358 -0.198 RESID 61 (A): C 179.100 179.973 -0.873 RESID 61 (A): CA 56.000 55.011 0.989 RESID 61 (A): CB 17.300 18.161 -0.861 RESID 61 (A): H 8.300 8.245 0.055 RESID 62 (E): N 115.600 117.773 -2.173 RESID 62 (E): HA 4.040 3.941 0.099 RESID 62 (E): C 179.200 179.173 0.027 RESID 62 (E): CA 59.200 59.578 -0.378 RESID 62 (E): CB 29.300 29.554 -0.254 RESID 62 (E): H 8.100 8.124 -0.024 RESID 63 (R): N 122.800 120.512 2.288 RESID 63 (R): HA 4.040 4.056 -0.016 RESID 63 (R): C 179.100 178.885 0.215 RESID 63 (R): CA 59.600 58.780 0.820 RESID 63 (R): CB 29.800 30.038 -0.238 RESID 63 (R): H 8.250 7.611 0.639 RESID 64 (L): N 120.800 120.276 0.524 RESID 64 (L): HA 3.870 4.057 -0.187 RESID 64 (L): C 178.200 179.123 -0.923 RESID 64 (L): CA 57.500 57.985 -0.485 RESID 64 (L): CB 42.300 41.945 0.355 RESID 64 (L): H 8.460 8.408 0.052 RESID 65 (A): N 120.200 121.464 -1.264 RESID 65 (A): HA 4.050 4.303 -0.253 RESID 65 (A): C 179.500 179.893 -0.393 RESID 65 (A): CA 55.200 55.973 -0.773 RESID 65 (A): CB 17.900 18.402 -0.502 RESID 65 (A): H 8.190 8.595 -0.405 RESID 66 (K): N 116.500 117.422 -0.922 RESID 66 (K): HA 4.190 3.974 0.216 RESID 66 (K): C 178.800 179.120 -0.320 RESID 66 (K): CA 58.900 59.561 -0.661 RESID 66 (K): CB 32.300 32.277 0.023 RESID 66 (K): H 7.700 8.426 -0.726 RESID 67 (E): N 120.200 119.511 0.689 RESID 67 (E): HA 3.840 3.875 -0.035 RESID 67 (E): C 178.000 177.798 0.202 RESID 67 (E): CA 59.100 58.945 0.155 RESID 67 (E): CB 29.300 29.264 0.036 RESID 67 (E): H 8.270 7.934 0.336 RESID 68 (F): N 113.400 114.170 -0.770 RESID 68 (F): HA 4.760 4.497 0.263 RESID 68 (F): C 174.400 174.571 -0.171 RESID 68 (F): CA 56.300 58.151 -1.851 RESID 68 (F): CB 39.400 39.663 -0.263 RESID 68 (F): H 7.800 7.375 0.425 RESID 69 (N): N 118.200 113.713 4.487 RESID 69 (N): HA 4.510 4.382 0.128 RESID 69 (N): CA 54.200 54.593 -0.393 RESID 69 (N): CB 37.000 36.866 0.134 RESID 69 (N): H 7.950 7.970 -0.020 RESID 70 (I): N 113.900 114.010 -0.110 RESID 70 (I): HA 4.950 4.795 0.155 RESID 70 (I): CA 59.800 59.109 0.691 RESID 70 (I): CB 40.000 40.862 -0.862 RESID 70 (I): H 8.480 8.041 0.439 RESID 71 (T): N 113.600 111.835 1.765 RESID 71 (T): HA 4.820 5.347 -0.527 RESID 71 (T): C 173.500 173.614 -0.114 RESID 71 (T): CA 61.500 59.789 1.711 RESID 71 (T): CB 71.200 71.659 -0.459 RESID 71 (T): H 8.520 8.840 -0.320 RESID 72 (V): N 122.600 119.937 2.663 RESID 72 (V): HA 5.330 4.746 0.584 RESID 72 (V): C 173.200 173.677 -0.477 RESID 72 (V): CA 59.200 60.367 -1.167 RESID 72 (V): CB 35.800 35.193 0.607 RESID 72 (V): H 8.720 8.613 0.107 RESID 73 (T): N 119.300 119.288 0.012 RESID 73 (T): HA 4.410 5.391 -0.981 RESID 73 (T): CA 60.100 59.455 0.645 RESID 73 (T): CB 71.800 71.620 0.180 RESID 73 (T): H 8.430 9.026 -0.596 RESID 74 (Y): N 118.100 118.957 -0.857 RESID 74 (Y): HA 5.530 5.611 -0.081 RESID 74 (Y): CA 55.900 55.665 0.235 RESID 74 (Y): CB 41.600 41.701 -0.101 RESID 74 (Y): H 8.120 8.667 -0.547 RESID 75 (T): N 115.000 116.737 -1.737 RESID 75 (T): HA 4.590 4.832 -0.242 RESID 75 (T): CA 60.700 61.704 -1.004 RESID 75 (T): CB 71.700 71.562 0.138 RESID 75 (T): H 8.810 8.903 -0.093 RESID 76 (I): N 124.400 128.424 -4.024 RESID 76 (I): HA 4.800 4.185 0.615 RESID 76 (I): C 175.300 175.476 -0.176 RESID 76 (I): CA 59.900 61.611 -1.711 RESID 76 (I): CB 39.500 38.081 1.419 RESID 76 (I): H 8.650 8.632 0.018 RESID 77 (R): N 125.900 125.687 0.213 RESID 77 (R): HA 4.570 4.314 0.256 RESID 77 (R): CA 55.100 56.049 -0.949 RESID 77 (R): CB 32.500 29.524 2.976 RESID 77 (R): H 8.680 8.072 0.608 RESID 78 (L): N 124.400 126.091 -1.691 RESID 78 (L): HA 4.320 4.155 0.165 RESID 78 (L): C 177.000 176.555 0.445 RESID 78 (L): CA 55.200 55.538 -0.338 RESID 78 (L): CB 42.200 42.107 0.093 RESID 78 (L): H 8.500 7.969 0.531 RESID 79 (E): N 121.300 122.659 -1.359 RESID 79 (E): HA 4.150 4.625 -0.475 RESID 79 (E): C 173.700 175.850 -2.150 RESID 79 (E): CA 55.400 55.102 0.298 RESID 79 (E): CB 30.100 31.286 -1.186 RESID 79 (E): H 8.310 8.433 -0.123 RESID 80 (H): N 125.300 122.682 2.618 RESID 80 (H): HA 4.580 4.495 0.085 RESID 80 (H): CA 57.100 55.683 1.417 RESID 80 (H): CB 30.300 29.686 0.614 RESID 80 (H): H 8.090 8.807 -0.717 N HA C CA CB H RESID 2 (E): -0.143 0.123 0.304 -0.805 -0.934 -0.143 RESID 3 (M): 0.044 -0.053 -1.430 0.533 1.463 0.044 RESID 4 (D): 0.101 0.489 -0.364 -0.984 -0.196 0.101 RESID 5 (I): 0.454 -0.620 -1.584 1.071 0.562 0.454 RESID 6 (R): 0.060 0.003 0.253 -0.216 -0.679 0.060 RESID 7 (F): 0.348 0.607 -0.074 -1.064 0.367 0.348 RESID 8 (R): -0.618 0.057 0.199 -0.659 -0.353 -0.618 RESID 9 (G): 0.455 9999.999 0.207 -0.805 9999.999 0.455 RESID 10 (D): -0.482 -0.699 0.913 0.377 -3.117 -0.482 RESID 11 (D): -1.595 -0.074 -0.572 -2.007 1.243 -1.595 RESID 12 (L): -0.185 -0.278 0.342 -0.558 -0.144 -0.185 RESID 13 (E): -0.179 0.050 -0.179 -0.175 -0.183 -0.179 RESID 14 (A): -0.231 0.974 -0.234 0.109 0.460 -0.231 RESID 15 (F): -0.152 -0.129 -0.039 -3.232 -1.632 -0.152 RESID 16 (E): -0.081 0.211 -0.011 0.871 -0.005 -0.081 RESID 17 (K): -0.601 -0.132 0.060 0.455 0.233 -0.601 RESID 18 (A): 0.646 -0.108 -0.863 -0.138 -0.628 0.646 RESID 19 (L): 0.724 -0.139 -0.393 0.496 0.492 0.724 RESID 20 (K): -0.211 0.053 0.990 0.181 0.244 -0.211 RESID 21 (E): -0.577 0.335 -1.174 -1.123 -0.146 -0.577 RESID 22 (M): 0.354 0.193 -0.065 -1.546 -1.775 0.354 RESID 23 (I): 0.286 -0.056 -0.321 1.226 0.395 0.286 RESID 24 (R): -0.583 0.112 0.680 0.070 0.498 -0.583 RESID 25 (Q): 0.236 0.120 -0.742 -0.453 -0.568 0.236 RESID 26 (A): -0.194 -0.590 -0.492 -0.851 0.022 -0.194 RESID 27 (R): 0.280 0.017 0.894 -0.775 -0.014 0.280 RESID 28 (K): 0.174 -0.173 0.312 1.368 -0.726 0.174 RESID 29 (F): -0.331 0.243 -1.485 -1.792 -1.353 -0.331 RESID 30 (A): -0.940 -0.245 -0.093 1.178 -0.596 -0.940 RESID 31 (G): -0.252 9999.999 1.179 -0.757 9999.999 -0.252 RESID 32 (T): -0.327 -0.548 -0.384 0.476 -1.909 -0.327 RESID 33 (V): -0.305 -0.122 -0.245 0.280 -0.712 -0.305 RESID 34 (T): -0.335 -0.760 9999.999 0.967 -0.425 -0.335 RESID 35 (Y): -0.461 -0.421 1.495 -0.120 0.390 -0.461 RESID 36 (T): 0.169 -0.675 9999.999 0.207 0.024 0.169 RESID 37 (L): 0.102 0.022 -0.715 0.751 0.026 0.102 RESID 38 (D): -0.104 0.019 9999.999 0.410 1.050 -0.104 RESID 39 (G): -0.217 9999.999 -0.800 0.132 9999.999 -0.217 RESID 40 (N): 0.340 0.281 -1.385 0.125 0.121 0.340 RESID 41 (D): -0.121 0.332 -2.152 0.408 1.181 -0.121 RESID 42 (L): -0.505 0.044 -1.359 -0.880 -1.185 -0.505 RESID 43 (E): 0.069 0.474 -0.724 -2.175 1.870 0.069 RESID 44 (I): 0.406 -0.342 -0.512 -0.641 1.123 0.406 RESID 45 (R): -0.153 0.092 0.536 0.423 -1.777 -0.153 RESID 46 (I): -0.102 0.444 1.116 0.119 0.513 -0.102 RESID 47 (T): -0.098 0.223 -1.010 -1.496 2.217 -0.098 RESID 48 (G): -0.277 9999.999 0.909 -0.205 9999.999 -0.277 RESID 49 (V): 0.504 -0.270 9999.999 0.395 -1.114 0.504 RESID 50 (P): 9999.999 -0.063 -0.632 -0.825 -0.174 9999.999 RESID 51 (E): -0.129 0.092 0.159 -0.210 -0.140 -0.129 RESID 52 (Q): 0.367 -0.001 0.284 0.362 -0.209 0.367 RESID 53 (V): -0.355 0.010 -1.367 -1.592 -0.242 -0.355 RESID 54 (R): -0.756 -0.346 -1.222 0.648 -0.165 -0.756 RESID 55 (K): 0.028 -0.145 -2.978 0.265 -0.437 0.028 RESID 56 (E): -0.495 -0.042 9999.999 0.151 -0.306 -0.495 RESID 57 (L): -0.353 -0.086 -0.599 -0.260 0.372 -0.353 RESID 58 (A): -0.293 -0.274 -0.250 0.029 -0.674 -0.293 RESID 59 (K): -0.278 0.177 0.941 -0.431 -0.561 -0.278 RESID 60 (E): -0.540 0.347 -1.115 -0.922 -0.890 -0.540 RESID 61 (A): 0.055 -0.198 -0.873 0.989 -0.861 0.055 RESID 62 (E): -0.024 0.099 0.027 -0.378 -0.254 -0.024 RESID 63 (R): 0.639 -0.016 0.215 0.820 -0.238 0.639 RESID 64 (L): 0.052 -0.187 -0.923 -0.485 0.355 0.052 RESID 65 (A): -0.405 -0.253 -0.393 -0.773 -0.502 -0.405 RESID 66 (K): -0.726 0.216 -0.320 -0.661 0.023 -0.726 RESID 67 (E): 0.336 -0.035 0.202 0.155 0.036 0.336 RESID 68 (F): 0.425 0.263 -0.171 -1.851 -0.263 0.425 RESID 69 (N): -0.020 0.128 9999.999 -0.393 0.134 -0.020 RESID 70 (I): 0.439 0.155 9999.999 0.691 -0.862 0.439 RESID 71 (T): -0.320 -0.527 -0.114 1.711 -0.459 -0.320 RESID 72 (V): 0.107 0.584 -0.477 -1.167 0.607 0.107 RESID 73 (T): -0.596 -0.981 9999.999 0.645 0.180 -0.596 RESID 74 (Y): -0.547 -0.081 9999.999 0.235 -0.101 -0.547 RESID 75 (T): -0.093 -0.242 9999.999 -1.004 0.138 -0.093 RESID 76 (I): 0.018 0.615 -0.176 -1.711 1.419 0.018 RESID 77 (R): 0.608 0.256 9999.999 -0.949 2.976 0.608 RESID 78 (L): 0.531 0.165 0.445 -0.338 0.093 0.531 RESID 79 (E): -0.123 -0.475 -2.150 0.298 -1.186 -0.123 RESID 80 (H): -0.717 0.085 9999.999 1.417 0.614 -0.717 RMS(OBS, PRED) for N (n=78): 2.21777 ppm RMS(OBS, PRED) for HA (n=83): 0.341763 ppm RMS(OBS, PRED) for C (n=67): 0.904048 ppm RMS(OBS, PRED) for CA (n=79): 0.947379 ppm RMS(OBS, PRED) for CB (n=75): 0.943776 ppm RMS(OBS, PRED) for H (n=78): 0.428489 ppm ############################################################################ For conformer 10: Atom Original SPARTA Difference RESID 2 (E): N 121.100 121.284 -0.184 RESID 2 (E): HA 5.260 4.963 0.297 RESID 2 (E): C 174.300 175.022 -0.722 RESID 2 (E): CA 54.300 54.905 -0.605 RESID 2 (E): CB 32.400 33.613 -1.213 RESID 2 (E): H 8.720 8.345 0.375 RESID 3 (M): N 122.600 121.288 1.312 RESID 3 (M): HA 5.120 4.926 0.194 RESID 3 (M): C 172.600 173.752 -1.152 RESID 3 (M): CA 54.600 54.434 0.166 RESID 3 (M): CB 37.000 35.812 1.188 RESID 3 (M): H 8.990 8.718 0.272 RESID 4 (D): N 126.300 125.642 0.658 RESID 4 (D): HA 5.650 4.997 0.653 RESID 4 (D): C 175.000 174.904 0.096 RESID 4 (D): CA 52.600 53.627 -1.027 RESID 4 (D): CB 41.800 41.466 0.334 RESID 4 (D): H 8.810 9.115 -0.305 RESID 5 (I): N 124.600 125.504 -0.904 RESID 5 (I): HA 4.470 4.956 -0.486 RESID 5 (I): C 173.600 175.243 -1.643 RESID 5 (I): CA 60.500 59.857 0.643 RESID 5 (I): CB 41.100 41.156 -0.056 RESID 5 (I): H 9.520 9.046 0.474 RESID 6 (R): N 127.500 123.376 4.124 RESID 6 (R): HA 5.410 5.174 0.236 RESID 6 (R): C 175.300 174.349 0.951 RESID 6 (R): CA 54.400 54.572 -0.172 RESID 6 (R): CB 32.500 33.409 -0.909 RESID 6 (R): H 8.970 9.093 -0.123 RESID 7 (F): N 125.400 122.905 2.495 RESID 7 (F): HA 5.720 5.023 0.697 RESID 7 (F): C 174.800 175.091 -0.291 RESID 7 (F): CA 56.000 57.438 -1.438 RESID 7 (F): CB 42.300 41.095 1.205 RESID 7 (F): H 9.530 9.287 0.243 RESID 8 (R): N 121.100 121.940 -0.840 RESID 8 (R): HA 5.700 5.307 0.393 RESID 8 (R): C 175.400 175.238 0.162 RESID 8 (R): CA 54.500 55.039 -0.539 RESID 8 (R): CB 33.800 33.689 0.111 RESID 8 (R): H 8.770 9.333 -0.563 RESID 9 (G): N 111.500 113.114 -1.614 RESID 9 (G): C 171.200 173.256 -2.056 RESID 9 (G): CA 45.200 45.859 -0.659 RESID 9 (G): H 8.630 8.428 0.202 RESID 10 (D): N 117.300 119.668 -2.368 RESID 10 (D): HA 4.710 4.809 -0.099 RESID 10 (D): C 175.300 176.150 -0.850 RESID 10 (D): CA 53.400 54.437 -1.037 RESID 10 (D): CB 41.400 42.872 -1.472 RESID 10 (D): H 8.230 8.565 -0.335 RESID 11 (D): N 119.000 119.186 -0.186 RESID 11 (D): HA 4.690 4.544 0.146 RESID 11 (D): C 175.500 176.168 -0.668 RESID 11 (D): CA 52.600 54.516 -1.916 RESID 11 (D): CB 41.500 41.273 0.227 RESID 11 (D): H 7.400 7.483 -0.083 RESID 12 (L): N 125.800 127.618 -1.818 RESID 12 (L): HA 3.850 4.034 -0.184 RESID 12 (L): C 179.100 178.630 0.470 RESID 12 (L): CA 57.800 58.375 -0.575 RESID 12 (L): CB 41.700 41.264 0.436 RESID 12 (L): H 8.520 8.782 -0.262 RESID 13 (E): N 119.800 118.378 1.422 RESID 13 (E): HA 3.980 4.000 -0.020 RESID 13 (E): C 178.600 178.817 -0.217 RESID 13 (E): CA 59.300 59.533 -0.233 RESID 13 (E): CB 29.100 29.191 -0.091 RESID 13 (E): H 8.140 8.482 -0.342 RESID 14 (A): N 122.200 122.204 -0.004 RESID 14 (A): HA 3.380 2.845 0.535 RESID 14 (A): C 179.300 178.882 0.418 RESID 14 (A): CA 54.400 54.110 0.290 RESID 14 (A): CB 18.700 17.482 1.218 RESID 14 (A): H 7.460 7.454 0.006 RESID 15 (F): N 115.400 119.778 -4.378 RESID 15 (F): HA 3.850 3.765 0.085 RESID 15 (F): C 177.000 176.675 0.325 RESID 15 (F): CA 57.700 61.336 -3.636 RESID 15 (F): CB 37.500 39.228 -1.728 RESID 15 (F): H 7.380 8.084 -0.704 RESID 16 (E): N 118.800 119.023 -0.223 RESID 16 (E): HA 3.660 3.749 -0.089 RESID 16 (E): C 178.700 178.611 0.089 RESID 16 (E): CA 59.800 59.355 0.445 RESID 16 (E): CB 29.100 28.735 0.365 RESID 16 (E): H 7.990 8.377 -0.387 RESID 17 (K): N 118.200 118.287 -0.087 RESID 17 (K): HA 3.780 3.996 -0.216 RESID 17 (K): C 179.000 178.452 0.548 RESID 17 (K): CA 59.600 59.427 0.173 RESID 17 (K): CB 32.400 32.431 -0.031 RESID 17 (K): H 7.550 7.834 -0.284 RESID 18 (A): N 122.400 121.247 1.153 RESID 18 (A): HA 3.890 3.913 -0.023 RESID 18 (A): C 178.900 179.457 -0.557 RESID 18 (A): CA 54.800 55.013 -0.213 RESID 18 (A): CB 17.100 18.630 -1.530 RESID 18 (A): H 8.060 7.533 0.527 RESID 19 (L): N 118.700 119.026 -0.326 RESID 19 (L): HA 3.690 3.848 -0.158 RESID 19 (L): C 177.700 178.226 -0.526 RESID 19 (L): CA 57.900 57.513 0.387 RESID 19 (L): CB 41.700 41.315 0.385 RESID 19 (L): H 8.280 7.372 0.908 RESID 20 (K): N 116.600 118.671 -2.071 RESID 20 (K): HA 3.780 3.738 0.042 RESID 20 (K): C 179.700 178.290 1.410 RESID 20 (K): CA 60.000 59.171 0.829 RESID 20 (K): CB 32.400 31.927 0.473 RESID 20 (K): H 7.760 7.778 -0.018 RESID 21 (E): N 118.700 118.944 -0.244 RESID 21 (E): HA 4.300 4.041 0.259 RESID 21 (E): C 178.500 178.753 -0.253 RESID 21 (E): CA 58.400 59.371 -0.971 RESID 21 (E): CB 29.100 28.919 0.181 RESID 21 (E): H 7.750 8.008 -0.258 RESID 22 (M): N 119.100 118.450 0.650 RESID 22 (M): HA 4.390 4.176 0.214 RESID 22 (M): C 178.800 178.764 0.036 RESID 22 (M): CA 57.300 58.597 -1.297 RESID 22 (M): CB 31.200 33.063 -1.863 RESID 22 (M): H 8.300 8.196 0.104 RESID 23 (I): N 120.200 119.393 0.807 RESID 23 (I): HA 3.550 3.631 -0.081 RESID 23 (I): C 177.600 177.935 -0.335 RESID 23 (I): CA 66.100 64.982 1.118 RESID 23 (I): CB 37.700 37.788 -0.088 RESID 23 (I): H 8.460 8.285 0.175 RESID 24 (R): N 120.200 120.695 -0.495 RESID 24 (R): HA 3.890 3.919 -0.029 RESID 24 (R): C 179.400 178.943 0.457 RESID 24 (R): CA 59.900 59.887 0.013 RESID 24 (R): CB 30.200 30.034 0.166 RESID 24 (R): H 7.720 8.218 -0.498 RESID 25 (Q): N 117.100 118.253 -1.153 RESID 25 (Q): HA 3.930 4.110 -0.180 RESID 25 (Q): C 177.600 179.277 -1.677 RESID 25 (Q): CA 58.000 58.790 -0.790 RESID 25 (Q): CB 27.800 28.606 -0.806 RESID 25 (Q): H 8.190 7.915 0.275 RESID 26 (A): N 120.300 122.229 -1.929 RESID 26 (A): HA 3.690 4.162 -0.472 RESID 26 (A): C 179.400 178.996 0.404 RESID 26 (A): CA 54.200 54.897 -0.697 RESID 26 (A): CB 18.300 18.260 0.040 RESID 26 (A): H 8.240 8.319 -0.079 RESID 27 (R): N 117.500 117.273 0.227 RESID 27 (R): HA 4.070 4.136 -0.066 RESID 27 (R): C 178.900 178.907 -0.007 RESID 27 (R): CA 58.500 58.587 -0.087 RESID 27 (R): CB 29.700 29.776 -0.076 RESID 27 (R): H 8.080 7.619 0.461 RESID 28 (K): N 119.100 118.085 1.015 RESID 28 (K): HA 4.000 4.057 -0.057 RESID 28 (K): C 176.900 177.046 -0.146 RESID 28 (K): CA 58.600 58.511 0.089 RESID 28 (K): CB 32.100 32.607 -0.507 RESID 28 (K): H 7.520 7.529 -0.009 RESID 29 (F): N 114.500 117.027 -2.527 RESID 29 (F): HA 4.930 4.760 0.170 RESID 29 (F): C 173.600 176.061 -2.461 RESID 29 (F): CA 55.800 57.912 -2.112 RESID 29 (F): CB 39.000 40.260 -1.260 RESID 29 (F): H 7.010 7.740 -0.730 RESID 30 (A): N 121.600 121.748 -0.148 RESID 30 (A): HA 4.130 4.611 -0.481 RESID 30 (A): C 176.700 177.809 -1.109 RESID 30 (A): CA 52.900 51.665 1.235 RESID 30 (A): CB 17.000 19.519 -2.519 RESID 30 (A): H 7.830 8.531 -0.701 RESID 31 (G): N 105.400 107.089 -1.689 RESID 31 (G): C 173.100 172.879 0.221 RESID 31 (G): CA 45.100 44.840 0.260 RESID 31 (G): H 7.950 7.959 -0.009 RESID 32 (T): N 115.700 115.435 0.265 RESID 32 (T): HA 4.580 5.001 -0.421 RESID 32 (T): C 173.100 173.365 -0.265 RESID 32 (T): CA 61.900 61.361 0.539 RESID 32 (T): CB 70.500 71.672 -1.172 RESID 32 (T): H 8.220 8.843 -0.623 RESID 33 (V): N 125.300 127.470 -2.170 RESID 33 (V): HA 5.150 4.845 0.305 RESID 33 (V): C 175.300 175.187 0.113 RESID 33 (V): CA 60.800 60.564 0.236 RESID 33 (V): CB 34.300 33.347 0.953 RESID 33 (V): H 8.610 8.961 -0.351 RESID 34 (T): N 120.200 121.934 -1.734 RESID 34 (T): HA 4.670 5.333 -0.663 RESID 34 (T): CA 60.200 59.093 1.107 RESID 34 (T): CB 71.600 72.512 -0.912 RESID 34 (T): H 8.890 9.074 -0.184 RESID 35 (Y): N 118.100 120.176 -2.076 RESID 35 (Y): HA 5.720 5.684 0.036 RESID 35 (Y): C 174.400 172.596 1.804 RESID 35 (Y): CA 56.200 56.141 0.059 RESID 35 (Y): CB 41.800 41.641 0.159 RESID 35 (Y): H 8.360 8.758 -0.398 RESID 36 (T): N 115.200 116.440 -1.240 RESID 36 (T): HA 4.400 5.124 -0.724 RESID 36 (T): CA 60.200 59.576 0.624 RESID 36 (T): CB 71.800 71.364 0.436 RESID 36 (T): H 9.020 9.083 -0.063 RESID 37 (L): N 129.300 129.583 -0.283 RESID 37 (L): HA 5.020 4.917 0.103 RESID 37 (L): C 174.900 175.438 -0.538 RESID 37 (L): CA 54.400 53.989 0.411 RESID 37 (L): CB 43.800 43.581 0.219 RESID 37 (L): H 8.850 8.959 -0.109 RESID 38 (D): N 127.200 124.445 2.755 RESID 38 (D): HA 4.850 4.863 -0.013 RESID 38 (D): CA 53.000 52.572 0.428 RESID 38 (D): CB 42.300 41.222 1.078 RESID 38 (D): H 8.740 9.062 -0.322 RESID 39 (G): N 114.000 115.375 -1.375 RESID 39 (G): C 174.000 174.570 -0.570 RESID 39 (G): CA 47.400 47.304 0.096 RESID 39 (G): H 8.700 8.948 -0.248 RESID 40 (N): N 124.400 122.994 1.406 RESID 40 (N): HA 5.070 4.819 0.251 RESID 40 (N): C 173.100 174.400 -1.300 RESID 40 (N): CA 53.200 52.381 0.819 RESID 40 (N): CB 39.300 38.767 0.533 RESID 40 (N): H 8.740 8.534 0.206 RESID 41 (D): N 118.500 120.034 -1.534 RESID 41 (D): HA 5.410 5.177 0.233 RESID 41 (D): C 173.600 174.432 -0.832 RESID 41 (D): CA 53.700 52.813 0.887 RESID 41 (D): CB 43.800 43.630 0.170 RESID 41 (D): H 7.980 7.940 0.040 RESID 42 (L): N 125.100 126.790 -1.690 RESID 42 (L): HA 4.960 5.137 -0.177 RESID 42 (L): C 173.600 175.105 -1.505 RESID 42 (L): CA 53.400 53.727 -0.327 RESID 42 (L): CB 43.700 44.073 -0.373 RESID 42 (L): H 8.520 9.358 -0.838 RESID 43 (E): N 127.800 126.309 1.491 RESID 43 (E): HA 5.280 4.829 0.451 RESID 43 (E): C 174.900 175.693 -0.793 RESID 43 (E): CA 54.500 56.090 -1.590 RESID 43 (E): CB 32.000 30.621 1.379 RESID 43 (E): H 8.990 8.991 -0.001 RESID 44 (I): N 126.300 126.632 -0.332 RESID 44 (I): HA 4.760 4.985 -0.225 RESID 44 (I): C 173.800 174.203 -0.403 RESID 44 (I): CA 60.000 60.469 -0.469 RESID 44 (I): CB 41.200 39.050 2.150 RESID 44 (I): H 9.590 9.545 0.045 RESID 45 (R): N 127.800 129.190 -1.390 RESID 45 (R): HA 5.250 5.100 0.150 RESID 45 (R): C 175.300 174.860 0.440 RESID 45 (R): CA 55.000 54.890 0.110 RESID 45 (R): CB 31.700 32.395 -0.695 RESID 45 (R): H 9.130 9.381 -0.251 RESID 46 (I): N 125.800 128.072 -2.272 RESID 46 (I): HA 5.150 4.949 0.201 RESID 46 (I): C 175.600 174.965 0.635 RESID 46 (I): CA 60.100 60.124 -0.024 RESID 46 (I): CB 39.900 39.773 0.127 RESID 46 (I): H 9.180 9.183 -0.003 RESID 47 (T): N 118.800 120.736 -1.936 RESID 47 (T): HA 5.010 4.862 0.148 RESID 47 (T): C 174.300 174.856 -0.556 RESID 47 (T): CA 60.100 61.160 -1.060 RESID 47 (T): CB 70.900 71.531 -0.631 RESID 47 (T): H 9.020 8.749 0.271 RESID 48 (G): N 109.000 114.712 -5.712 RESID 48 (G): C 174.700 173.755 0.945 RESID 48 (G): CA 46.200 46.751 -0.551 RESID 48 (G): H 8.350 8.766 -0.416 RESID 49 (V): N 114.200 113.608 0.592 RESID 49 (V): HA 4.260 4.755 -0.495 RESID 49 (V): CA 58.200 58.005 0.195 RESID 49 (V): CB 32.500 34.353 -1.853 RESID 49 (V): H 7.760 7.452 0.308 RESID 50 (P): HA 4.580 4.669 -0.089 RESID 50 (P): C 177.200 177.487 -0.287 RESID 50 (P): CA 61.800 61.845 -0.045 RESID 50 (P): CB 32.500 32.904 -0.404 RESID 51 (E): N 123.400 121.242 2.158 RESID 51 (E): HA 4.000 4.003 -0.003 RESID 51 (E): C 178.500 178.662 -0.162 RESID 51 (E): CA 59.500 59.682 -0.182 RESID 51 (E): CB 29.300 29.232 0.068 RESID 51 (E): H 8.890 8.669 0.221 RESID 52 (Q): N 115.200 118.816 -3.616 RESID 52 (Q): HA 4.100 4.051 0.049 RESID 52 (Q): C 177.300 177.932 -0.632 RESID 52 (Q): CA 58.600 58.374 0.226 RESID 52 (Q): CB 27.700 28.501 -0.801 RESID 52 (Q): H 8.910 8.190 0.720 RESID 53 (V): N 114.900 121.068 -6.168 RESID 53 (V): HA 4.120 3.550 0.570 RESID 53 (V): C 176.100 177.493 -1.393 RESID 53 (V): CA 62.100 66.387 -4.287 RESID 53 (V): CB 31.900 31.031 0.869 RESID 53 (V): H 7.080 7.622 -0.542 RESID 54 (R): N 121.500 120.027 1.473 RESID 54 (R): HA 3.620 3.870 -0.250 RESID 54 (R): C 177.100 178.789 -1.689 RESID 54 (R): CA 60.400 59.782 0.618 RESID 54 (R): CB 29.700 29.785 -0.085 RESID 54 (R): H 7.510 8.017 -0.507 RESID 55 (K): N 116.800 117.717 -0.917 RESID 55 (K): HA 3.890 3.978 -0.088 RESID 55 (K): C 176.000 180.067 -4.067 RESID 55 (K): CA 59.600 59.889 -0.289 RESID 55 (K): CB 31.800 32.084 -0.284 RESID 55 (K): H 8.170 7.503 0.667 RESID 56 (E): N 120.200 120.593 -0.393 RESID 56 (E): HA 4.050 4.013 0.037 RESID 56 (E): CA 59.100 58.906 0.194 RESID 56 (E): CB 29.200 29.621 -0.421 RESID 56 (E): H 7.600 8.005 -0.405 RESID 57 (L): N 120.200 120.546 -0.346 RESID 57 (L): HA 3.970 3.960 0.010 RESID 57 (L): C 178.300 178.580 -0.280 RESID 57 (L): CA 57.700 57.912 -0.212 RESID 57 (L): CB 42.000 41.663 0.337 RESID 57 (L): H 7.980 8.375 -0.395 RESID 58 (A): N 120.600 121.571 -0.971 RESID 58 (A): HA 3.400 3.892 -0.492 RESID 58 (A): C 178.600 178.619 -0.019 RESID 58 (A): CA 55.200 55.355 -0.155 RESID 58 (A): CB 17.600 18.782 -1.182 RESID 58 (A): H 7.820 8.375 -0.555 RESID 59 (K): N 116.600 118.722 -2.122 RESID 59 (K): HA 3.990 3.842 0.148 RESID 59 (K): C 179.900 177.684 2.216 RESID 59 (K): CA 59.400 60.026 -0.626 RESID 59 (K): CB 32.000 32.365 -0.365 RESID 59 (K): H 7.630 8.051 -0.421 RESID 60 (E): N 120.700 118.803 1.897 RESID 60 (E): HA 4.390 4.133 0.257 RESID 60 (E): C 178.100 178.290 -0.190 RESID 60 (E): CA 58.100 59.433 -1.333 RESID 60 (E): CB 28.800 29.585 -0.785 RESID 60 (E): H 7.950 7.879 0.071 RESID 61 (A): N 122.400 121.560 0.840 RESID 61 (A): HA 4.160 4.360 -0.200 RESID 61 (A): C 179.100 180.364 -1.264 RESID 61 (A): CA 56.000 55.292 0.708 RESID 61 (A): CB 17.300 18.167 -0.867 RESID 61 (A): H 8.300 8.443 -0.143 RESID 62 (E): N 115.600 117.966 -2.366 RESID 62 (E): HA 4.040 4.090 -0.050 RESID 62 (E): C 179.200 179.234 -0.034 RESID 62 (E): CA 59.200 59.565 -0.365 RESID 62 (E): CB 29.300 29.181 0.119 RESID 62 (E): H 8.100 8.332 -0.232 RESID 63 (R): N 122.800 120.947 1.853 RESID 63 (R): HA 4.040 4.245 -0.205 RESID 63 (R): C 179.100 178.980 0.120 RESID 63 (R): CA 59.600 58.446 1.154 RESID 63 (R): CB 29.800 29.948 -0.148 RESID 63 (R): H 8.250 8.013 0.237 RESID 64 (L): N 120.800 120.165 0.635 RESID 64 (L): HA 3.870 4.110 -0.240 RESID 64 (L): C 178.200 179.286 -1.086 RESID 64 (L): CA 57.500 58.071 -0.571 RESID 64 (L): CB 42.300 41.724 0.576 RESID 64 (L): H 8.460 8.484 -0.024 RESID 65 (A): N 120.200 121.969 -1.769 RESID 65 (A): HA 4.050 4.399 -0.349 RESID 65 (A): C 179.500 179.923 -0.423 RESID 65 (A): CA 55.200 55.819 -0.619 RESID 65 (A): CB 17.900 18.634 -0.734 RESID 65 (A): H 8.190 8.568 -0.378 RESID 66 (K): N 116.500 117.247 -0.747 RESID 66 (K): HA 4.190 4.035 0.155 RESID 66 (K): C 178.800 179.053 -0.253 RESID 66 (K): CA 58.900 59.913 -1.013 RESID 66 (K): CB 32.300 32.327 -0.027 RESID 66 (K): H 7.700 7.973 -0.273 RESID 67 (E): N 120.200 119.011 1.189 RESID 67 (E): HA 3.840 3.951 -0.111 RESID 67 (E): C 178.000 177.499 0.501 RESID 67 (E): CA 59.100 58.647 0.453 RESID 67 (E): CB 29.300 29.201 0.099 RESID 67 (E): H 8.270 8.170 0.100 RESID 68 (F): N 113.400 114.372 -0.972 RESID 68 (F): HA 4.760 4.690 0.070 RESID 68 (F): C 174.400 174.659 -0.259 RESID 68 (F): CA 56.300 57.194 -0.894 RESID 68 (F): CB 39.400 38.718 0.682 RESID 68 (F): H 7.800 7.549 0.251 RESID 69 (N): N 118.200 113.551 4.649 RESID 69 (N): HA 4.510 4.412 0.098 RESID 69 (N): CA 54.200 54.398 -0.198 RESID 69 (N): CB 37.000 37.585 -0.585 RESID 69 (N): H 7.950 8.168 -0.218 RESID 70 (I): N 113.900 116.196 -2.296 RESID 70 (I): HA 4.950 4.461 0.489 RESID 70 (I): CA 59.800 59.631 0.169 RESID 70 (I): CB 40.000 39.481 0.519 RESID 70 (I): H 8.480 7.863 0.617 RESID 71 (T): N 113.600 119.043 -5.443 RESID 71 (T): HA 4.820 4.856 -0.036 RESID 71 (T): C 173.500 174.073 -0.573 RESID 71 (T): CA 61.500 62.129 -0.629 RESID 71 (T): CB 71.200 70.767 0.433 RESID 71 (T): H 8.520 8.705 -0.185 RESID 72 (V): N 122.600 121.934 0.666 RESID 72 (V): HA 5.330 4.874 0.456 RESID 72 (V): C 173.200 173.775 -0.575 RESID 72 (V): CA 59.200 60.356 -1.156 RESID 72 (V): CB 35.800 34.958 0.842 RESID 72 (V): H 8.720 8.469 0.251 RESID 73 (T): N 119.300 118.718 0.582 RESID 73 (T): HA 4.410 5.164 -0.754 RESID 73 (T): CA 60.100 59.244 0.856 RESID 73 (T): CB 71.800 72.054 -0.254 RESID 73 (T): H 8.430 8.569 -0.139 RESID 74 (Y): N 118.100 118.533 -0.433 RESID 74 (Y): HA 5.530 5.780 -0.250 RESID 74 (Y): CA 55.900 55.601 0.299 RESID 74 (Y): CB 41.600 41.506 0.094 RESID 74 (Y): H 8.120 8.496 -0.376 RESID 75 (T): N 115.000 118.735 -3.735 RESID 75 (T): HA 4.590 4.840 -0.250 RESID 75 (T): CA 60.700 61.749 -1.049 RESID 75 (T): CB 71.700 70.162 1.538 RESID 75 (T): H 8.810 9.114 -0.304 RESID 76 (I): N 124.400 126.864 -2.464 RESID 76 (I): HA 4.800 4.805 -0.005 RESID 76 (I): C 175.300 175.236 0.064 RESID 76 (I): CA 59.900 59.817 0.083 RESID 76 (I): CB 39.500 40.135 -0.635 RESID 76 (I): H 8.650 9.065 -0.415 RESID 77 (R): N 125.900 124.028 1.872 RESID 77 (R): HA 4.570 5.073 -0.503 RESID 77 (R): CA 55.100 54.627 0.473 RESID 77 (R): CB 32.500 33.786 -1.286 RESID 77 (R): H 8.680 8.686 -0.006 RESID 78 (L): N 124.400 120.610 3.790 RESID 78 (L): HA 4.320 5.003 -0.683 RESID 78 (L): C 177.000 176.446 0.554 RESID 78 (L): CA 55.200 52.641 2.559 RESID 78 (L): CB 42.200 44.721 -2.521 RESID 78 (L): H 8.500 8.728 -0.228 RESID 79 (E): N 121.300 121.014 0.286 RESID 79 (E): HA 4.150 4.379 -0.229 RESID 79 (E): C 173.700 175.942 -2.242 RESID 79 (E): CA 55.400 56.603 -1.203 RESID 79 (E): CB 30.100 30.134 -0.034 RESID 79 (E): H 8.310 8.463 -0.153 RESID 80 (H): N 125.300 123.397 1.903 RESID 80 (H): HA 4.580 4.705 -0.125 RESID 80 (H): CA 57.100 55.281 1.819 RESID 80 (H): CB 30.300 29.176 1.124 RESID 80 (H): H 8.090 8.307 -0.217 N HA C CA CB H RESID 2 (E): 0.375 0.297 -0.722 -0.605 -1.213 0.375 RESID 3 (M): 0.272 0.194 -1.152 0.166 1.188 0.272 RESID 4 (D): -0.305 0.653 0.096 -1.027 0.334 -0.305 RESID 5 (I): 0.474 -0.486 -1.643 0.643 -0.056 0.474 RESID 6 (R): -0.123 0.236 0.951 -0.172 -0.909 -0.123 RESID 7 (F): 0.243 0.697 -0.291 -1.438 1.205 0.243 RESID 8 (R): -0.563 0.393 0.162 -0.539 0.111 -0.563 RESID 9 (G): 0.202 9999.999 -2.056 -0.659 9999.999 0.202 RESID 10 (D): -0.335 -0.099 -0.850 -1.037 -1.472 -0.335 RESID 11 (D): -0.083 0.146 -0.668 -1.916 0.227 -0.083 RESID 12 (L): -0.262 -0.184 0.470 -0.575 0.436 -0.262 RESID 13 (E): -0.342 -0.020 -0.217 -0.233 -0.091 -0.342 RESID 14 (A): 0.006 0.535 0.418 0.290 1.218 0.006 RESID 15 (F): -0.704 0.085 0.325 -3.636 -1.728 -0.704 RESID 16 (E): -0.387 -0.089 0.089 0.445 0.365 -0.387 RESID 17 (K): -0.284 -0.216 0.548 0.173 -0.031 -0.284 RESID 18 (A): 0.527 -0.023 -0.557 -0.213 -1.530 0.527 RESID 19 (L): 0.908 -0.158 -0.526 0.387 0.385 0.908 RESID 20 (K): -0.018 0.042 1.410 0.829 0.473 -0.018 RESID 21 (E): -0.258 0.259 -0.253 -0.971 0.181 -0.258 RESID 22 (M): 0.104 0.214 0.036 -1.297 -1.863 0.104 RESID 23 (I): 0.175 -0.081 -0.335 1.118 -0.088 0.175 RESID 24 (R): -0.498 -0.029 0.457 0.013 0.166 -0.498 RESID 25 (Q): 0.275 -0.180 -1.677 -0.790 -0.806 0.275 RESID 26 (A): -0.079 -0.472 0.404 -0.697 0.040 -0.079 RESID 27 (R): 0.461 -0.066 -0.007 -0.087 -0.076 0.461 RESID 28 (K): -0.009 -0.057 -0.146 0.089 -0.507 -0.009 RESID 29 (F): -0.730 0.170 -2.461 -2.112 -1.260 -0.730 RESID 30 (A): -0.701 -0.481 -1.109 1.235 -2.519 -0.701 RESID 31 (G): -0.009 9999.999 0.221 0.260 9999.999 -0.009 RESID 32 (T): -0.623 -0.421 -0.265 0.539 -1.172 -0.623 RESID 33 (V): -0.351 0.305 0.113 0.236 0.953 -0.351 RESID 34 (T): -0.184 -0.663 9999.999 1.107 -0.912 -0.184 RESID 35 (Y): -0.398 0.036 1.804 0.059 0.159 -0.398 RESID 36 (T): -0.063 -0.724 9999.999 0.624 0.436 -0.063 RESID 37 (L): -0.109 0.103 -0.538 0.411 0.219 -0.109 RESID 38 (D): -0.322 -0.013 9999.999 0.428 1.078 -0.322 RESID 39 (G): -0.248 9999.999 -0.570 0.096 9999.999 -0.248 RESID 40 (N): 0.206 0.251 -1.300 0.819 0.533 0.206 RESID 41 (D): 0.040 0.233 -0.832 0.887 0.170 0.040 RESID 42 (L): -0.838 -0.177 -1.505 -0.327 -0.373 -0.838 RESID 43 (E): -0.001 0.451 -0.793 -1.590 1.379 -0.001 RESID 44 (I): 0.045 -0.225 -0.403 -0.469 2.150 0.045 RESID 45 (R): -0.251 0.150 0.440 0.110 -0.695 -0.251 RESID 46 (I): -0.003 0.201 0.635 -0.024 0.127 -0.003 RESID 47 (T): 0.271 0.148 -0.556 -1.060 -0.631 0.271 RESID 48 (G): -0.416 9999.999 0.945 -0.551 9999.999 -0.416 RESID 49 (V): 0.308 -0.495 9999.999 0.195 -1.853 0.308 RESID 50 (P): 9999.999 -0.089 -0.287 -0.045 -0.404 9999.999 RESID 51 (E): 0.221 -0.003 -0.162 -0.182 0.068 0.221 RESID 52 (Q): 0.720 0.049 -0.632 0.226 -0.801 0.720 RESID 53 (V): -0.542 0.570 -1.393 -4.287 0.869 -0.542 RESID 54 (R): -0.507 -0.250 -1.689 0.618 -0.085 -0.507 RESID 55 (K): 0.667 -0.088 -4.067 -0.289 -0.284 0.667 RESID 56 (E): -0.405 0.037 9999.999 0.194 -0.421 -0.405 RESID 57 (L): -0.395 0.010 -0.280 -0.212 0.337 -0.395 RESID 58 (A): -0.555 -0.492 -0.019 -0.155 -1.182 -0.555 RESID 59 (K): -0.421 0.148 2.216 -0.626 -0.365 -0.421 RESID 60 (E): 0.071 0.257 -0.190 -1.333 -0.785 0.071 RESID 61 (A): -0.143 -0.200 -1.264 0.708 -0.867 -0.143 RESID 62 (E): -0.232 -0.050 -0.034 -0.365 0.119 -0.232 RESID 63 (R): 0.237 -0.205 0.120 1.154 -0.148 0.237 RESID 64 (L): -0.024 -0.240 -1.086 -0.571 0.576 -0.024 RESID 65 (A): -0.378 -0.349 -0.423 -0.619 -0.734 -0.378 RESID 66 (K): -0.273 0.155 -0.253 -1.013 -0.027 -0.273 RESID 67 (E): 0.100 -0.111 0.501 0.453 0.099 0.100 RESID 68 (F): 0.251 0.070 -0.259 -0.894 0.682 0.251 RESID 69 (N): -0.218 0.098 9999.999 -0.198 -0.585 -0.218 RESID 70 (I): 0.617 0.489 9999.999 0.169 0.519 0.617 RESID 71 (T): -0.185 -0.036 -0.573 -0.629 0.433 -0.185 RESID 72 (V): 0.251 0.456 -0.575 -1.156 0.842 0.251 RESID 73 (T): -0.139 -0.754 9999.999 0.856 -0.254 -0.139 RESID 74 (Y): -0.376 -0.250 9999.999 0.299 0.094 -0.376 RESID 75 (T): -0.304 -0.250 9999.999 -1.049 1.538 -0.304 RESID 76 (I): -0.415 -0.005 0.064 0.083 -0.635 -0.415 RESID 77 (R): -0.006 -0.503 9999.999 0.473 -1.286 -0.006 RESID 78 (L): -0.228 -0.683 0.554 2.559 -2.521 -0.228 RESID 79 (E): -0.153 -0.229 -2.242 -1.203 -0.034 -0.153 RESID 80 (H): -0.217 -0.125 9999.999 1.819 1.124 -0.217 RMS(OBS, PRED) for N (n=78): 2.10792 ppm RMS(OBS, PRED) for HA (n=83): 0.318076 ppm RMS(OBS, PRED) for C (n=67): 1.04827 ppm RMS(OBS, PRED) for CA (n=79): 1.04121 ppm RMS(OBS, PRED) for CB (n=75): 0.923428 ppm RMS(OBS, PRED) for H (n=78): 0.372355 ppm ############################################################################ For conformer 11: Atom Original SPARTA Difference RESID 2 (E): N 121.100 126.681 -5.581 RESID 2 (E): HA 5.260 4.798 0.462 RESID 2 (E): C 174.300 175.395 -1.095 RESID 2 (E): CA 54.300 55.738 -1.438 RESID 2 (E): CB 32.400 31.602 0.798 RESID 2 (E): H 8.720 8.892 -0.172 RESID 3 (M): N 122.600 122.327 0.273 RESID 3 (M): HA 5.120 5.032 0.088 RESID 3 (M): C 172.600 174.164 -1.564 RESID 3 (M): CA 54.600 54.005 0.595 RESID 3 (M): CB 37.000 34.861 2.139 RESID 3 (M): H 8.990 8.742 0.248 RESID 4 (D): N 126.300 127.031 -0.731 RESID 4 (D): HA 5.650 5.214 0.436 RESID 4 (D): C 175.000 175.509 -0.509 RESID 4 (D): CA 52.600 53.722 -1.122 RESID 4 (D): CB 41.800 42.155 -0.355 RESID 4 (D): H 8.810 8.996 -0.186 RESID 5 (I): N 124.600 124.248 0.352 RESID 5 (I): HA 4.470 4.845 -0.375 RESID 5 (I): C 173.600 174.926 -1.326 RESID 5 (I): CA 60.500 59.279 1.221 RESID 5 (I): CB 41.100 41.859 -0.759 RESID 5 (I): H 9.520 8.963 0.557 RESID 6 (R): N 127.500 124.954 2.546 RESID 6 (R): HA 5.410 5.375 0.035 RESID 6 (R): C 175.300 174.895 0.405 RESID 6 (R): CA 54.400 54.485 -0.085 RESID 6 (R): CB 32.500 32.184 0.316 RESID 6 (R): H 8.970 8.370 0.600 RESID 7 (F): N 125.400 123.440 1.960 RESID 7 (F): HA 5.720 4.944 0.776 RESID 7 (F): C 174.800 174.826 -0.026 RESID 7 (F): CA 56.000 57.661 -1.661 RESID 7 (F): CB 42.300 40.568 1.732 RESID 7 (F): H 9.530 8.922 0.608 RESID 8 (R): N 121.100 123.909 -2.809 RESID 8 (R): HA 5.700 5.537 0.163 RESID 8 (R): C 175.400 175.750 -0.350 RESID 8 (R): CA 54.500 54.823 -0.323 RESID 8 (R): CB 33.800 34.093 -0.293 RESID 8 (R): H 8.770 9.388 -0.618 RESID 9 (G): N 111.500 112.569 -1.069 RESID 9 (G): C 171.200 173.356 -2.156 RESID 9 (G): CA 45.200 45.939 -0.739 RESID 9 (G): H 8.630 8.429 0.201 RESID 10 (D): N 117.300 120.740 -3.440 RESID 10 (D): HA 4.710 4.822 -0.112 RESID 10 (D): C 175.300 174.810 0.490 RESID 10 (D): CA 53.400 53.791 -0.391 RESID 10 (D): CB 41.400 41.917 -0.517 RESID 10 (D): H 8.230 8.478 -0.248 RESID 11 (D): N 119.000 119.118 -0.118 RESID 11 (D): HA 4.690 4.951 -0.261 RESID 11 (D): C 175.500 175.744 -0.244 RESID 11 (D): CA 52.600 52.938 -0.338 RESID 11 (D): CB 41.500 42.853 -1.353 RESID 11 (D): H 7.400 7.350 0.050 RESID 12 (L): N 125.800 126.585 -0.785 RESID 12 (L): HA 3.850 4.111 -0.261 RESID 12 (L): C 179.100 178.632 0.468 RESID 12 (L): CA 57.800 58.099 -0.299 RESID 12 (L): CB 41.700 41.558 0.142 RESID 12 (L): H 8.520 8.555 -0.035 RESID 13 (E): N 119.800 117.884 1.916 RESID 13 (E): HA 3.980 3.940 0.040 RESID 13 (E): C 178.600 179.225 -0.625 RESID 13 (E): CA 59.300 59.229 0.071 RESID 13 (E): CB 29.100 28.829 0.271 RESID 13 (E): H 8.140 8.117 0.023 RESID 14 (A): N 122.200 122.371 -0.171 RESID 14 (A): HA 3.380 3.060 0.320 RESID 14 (A): C 179.300 179.014 0.286 RESID 14 (A): CA 54.400 54.262 0.138 RESID 14 (A): CB 18.700 17.749 0.951 RESID 14 (A): H 7.460 7.736 -0.276 RESID 15 (F): N 115.400 115.247 0.153 RESID 15 (F): HA 3.850 4.046 -0.196 RESID 15 (F): C 177.000 178.134 -1.134 RESID 15 (F): CA 57.700 61.642 -3.942 RESID 15 (F): CB 37.500 38.372 -0.872 RESID 15 (F): H 7.380 7.236 0.144 RESID 16 (E): N 118.800 119.839 -1.039 RESID 16 (E): HA 3.660 3.823 -0.163 RESID 16 (E): C 178.700 178.839 -0.139 RESID 16 (E): CA 59.800 59.537 0.263 RESID 16 (E): CB 29.100 29.465 -0.365 RESID 16 (E): H 7.990 8.021 -0.031 RESID 17 (K): N 118.200 119.713 -1.513 RESID 17 (K): HA 3.780 4.014 -0.234 RESID 17 (K): C 179.000 178.983 0.017 RESID 17 (K): CA 59.600 59.432 0.168 RESID 17 (K): CB 32.400 32.428 -0.028 RESID 17 (K): H 7.550 8.180 -0.630 RESID 18 (A): N 122.400 122.026 0.374 RESID 18 (A): HA 3.890 3.996 -0.106 RESID 18 (A): C 178.900 179.817 -0.917 RESID 18 (A): CA 54.800 54.960 -0.160 RESID 18 (A): CB 17.100 17.369 -0.269 RESID 18 (A): H 8.060 7.551 0.509 RESID 19 (L): N 118.700 119.415 -0.715 RESID 19 (L): HA 3.690 3.958 -0.268 RESID 19 (L): C 177.700 178.363 -0.663 RESID 19 (L): CA 57.900 57.659 0.241 RESID 19 (L): CB 41.700 41.312 0.388 RESID 19 (L): H 8.280 7.958 0.322 RESID 20 (K): N 116.600 118.548 -1.948 RESID 20 (K): HA 3.780 3.900 -0.120 RESID 20 (K): C 179.700 178.718 0.982 RESID 20 (K): CA 60.000 59.756 0.244 RESID 20 (K): CB 32.400 32.489 -0.089 RESID 20 (K): H 7.760 8.277 -0.517 RESID 21 (E): N 118.700 119.361 -0.661 RESID 21 (E): HA 4.300 4.029 0.271 RESID 21 (E): C 178.500 179.802 -1.302 RESID 21 (E): CA 58.400 59.526 -1.126 RESID 21 (E): CB 29.100 29.590 -0.490 RESID 21 (E): H 7.750 8.224 -0.474 RESID 22 (M): N 119.100 119.135 -0.035 RESID 22 (M): HA 4.390 4.236 0.154 RESID 22 (M): C 178.800 179.062 -0.262 RESID 22 (M): CA 57.300 58.801 -1.501 RESID 22 (M): CB 31.200 33.143 -1.943 RESID 22 (M): H 8.300 8.155 0.145 RESID 23 (I): N 120.200 119.337 0.863 RESID 23 (I): HA 3.550 3.700 -0.150 RESID 23 (I): C 177.600 177.944 -0.344 RESID 23 (I): CA 66.100 64.124 1.976 RESID 23 (I): CB 37.700 36.962 0.738 RESID 23 (I): H 8.460 8.225 0.235 RESID 24 (R): N 120.200 120.737 -0.537 RESID 24 (R): HA 3.890 3.850 0.040 RESID 24 (R): C 179.400 178.846 0.554 RESID 24 (R): CA 59.900 59.969 -0.069 RESID 24 (R): CB 30.200 29.913 0.287 RESID 24 (R): H 7.720 8.463 -0.743 RESID 25 (Q): N 117.100 118.220 -1.120 RESID 25 (Q): HA 3.930 4.036 -0.106 RESID 25 (Q): C 177.600 178.547 -0.947 RESID 25 (Q): CA 58.000 58.712 -0.712 RESID 25 (Q): CB 27.800 28.320 -0.520 RESID 25 (Q): H 8.190 7.902 0.288 RESID 26 (A): N 120.300 122.839 -2.539 RESID 26 (A): HA 3.690 4.466 -0.776 RESID 26 (A): C 179.400 180.114 -0.714 RESID 26 (A): CA 54.200 55.230 -1.030 RESID 26 (A): CB 18.300 18.483 -0.183 RESID 26 (A): H 8.240 8.567 -0.327 RESID 27 (R): N 117.500 117.666 -0.166 RESID 27 (R): HA 4.070 4.127 -0.057 RESID 27 (R): C 178.900 178.874 0.026 RESID 27 (R): CA 58.500 59.488 -0.988 RESID 27 (R): CB 29.700 29.965 -0.265 RESID 27 (R): H 8.080 8.097 -0.017 RESID 28 (K): N 119.100 117.379 1.721 RESID 28 (K): HA 4.000 4.103 -0.103 RESID 28 (K): C 176.900 176.878 0.022 RESID 28 (K): CA 58.600 58.191 0.409 RESID 28 (K): CB 32.100 32.542 -0.442 RESID 28 (K): H 7.520 7.541 -0.021 RESID 29 (F): N 114.500 117.636 -3.136 RESID 29 (F): HA 4.930 4.787 0.143 RESID 29 (F): C 173.600 175.287 -1.687 RESID 29 (F): CA 55.800 57.643 -1.843 RESID 29 (F): CB 39.000 40.740 -1.740 RESID 29 (F): H 7.010 7.611 -0.601 RESID 30 (A): N 121.600 125.869 -4.269 RESID 30 (A): HA 4.130 4.446 -0.316 RESID 30 (A): C 176.700 176.675 0.025 RESID 30 (A): CA 52.900 51.598 1.302 RESID 30 (A): CB 17.000 17.564 -0.564 RESID 30 (A): H 7.830 8.686 -0.856 RESID 31 (G): N 105.400 109.075 -3.675 RESID 31 (G): C 173.100 171.755 1.345 RESID 31 (G): CA 45.100 46.050 -0.950 RESID 31 (G): H 7.950 8.176 -0.226 RESID 32 (T): N 115.700 115.443 0.257 RESID 32 (T): HA 4.580 5.070 -0.490 RESID 32 (T): C 173.100 173.613 -0.513 RESID 32 (T): CA 61.900 61.530 0.370 RESID 32 (T): CB 70.500 71.695 -1.195 RESID 32 (T): H 8.220 8.523 -0.303 RESID 33 (V): N 125.300 126.671 -1.371 RESID 33 (V): HA 5.150 5.020 0.130 RESID 33 (V): C 175.300 174.732 0.568 RESID 33 (V): CA 60.800 60.808 -0.008 RESID 33 (V): CB 34.300 33.882 0.418 RESID 33 (V): H 8.610 8.784 -0.174 RESID 34 (T): N 120.200 121.261 -1.061 RESID 34 (T): HA 4.670 5.170 -0.500 RESID 34 (T): CA 60.200 60.144 0.056 RESID 34 (T): CB 71.600 71.360 0.240 RESID 34 (T): H 8.890 8.648 0.242 RESID 35 (Y): N 118.100 120.362 -2.262 RESID 35 (Y): HA 5.720 5.645 0.075 RESID 35 (Y): C 174.400 172.397 2.003 RESID 35 (Y): CA 56.200 56.138 0.062 RESID 35 (Y): CB 41.800 41.339 0.461 RESID 35 (Y): H 8.360 8.653 -0.293 RESID 36 (T): N 115.200 115.199 0.001 RESID 36 (T): HA 4.400 5.093 -0.693 RESID 36 (T): CA 60.200 59.982 0.218 RESID 36 (T): CB 71.800 71.753 0.047 RESID 36 (T): H 9.020 9.064 -0.044 RESID 37 (L): N 129.300 128.832 0.468 RESID 37 (L): HA 5.020 5.122 -0.102 RESID 37 (L): C 174.900 174.026 0.874 RESID 37 (L): CA 54.400 53.414 0.986 RESID 37 (L): CB 43.800 45.785 -1.985 RESID 37 (L): H 8.850 9.145 -0.295 RESID 38 (D): N 127.200 126.325 0.875 RESID 38 (D): HA 4.850 4.864 -0.014 RESID 38 (D): CA 53.000 52.476 0.524 RESID 38 (D): CB 42.300 41.572 0.728 RESID 38 (D): H 8.740 8.589 0.151 RESID 39 (G): N 114.000 115.379 -1.379 RESID 39 (G): C 174.000 174.789 -0.789 RESID 39 (G): CA 47.400 47.310 0.090 RESID 39 (G): H 8.700 8.918 -0.218 RESID 40 (N): N 124.400 124.787 -0.387 RESID 40 (N): HA 5.070 5.018 0.052 RESID 40 (N): C 173.100 173.968 -0.868 RESID 40 (N): CA 53.200 53.373 -0.173 RESID 40 (N): CB 39.300 39.030 0.270 RESID 40 (N): H 8.740 8.731 0.009 RESID 41 (D): N 118.500 119.520 -1.020 RESID 41 (D): HA 5.410 5.134 0.276 RESID 41 (D): C 173.600 173.316 0.284 RESID 41 (D): CA 53.700 53.411 0.289 RESID 41 (D): CB 43.800 44.289 -0.489 RESID 41 (D): H 7.980 7.135 0.845 RESID 42 (L): N 125.100 125.990 -0.890 RESID 42 (L): HA 4.960 4.813 0.147 RESID 42 (L): C 173.600 174.566 -0.966 RESID 42 (L): CA 53.400 53.393 0.007 RESID 42 (L): CB 43.700 45.130 -1.430 RESID 42 (L): H 8.520 9.087 -0.567 RESID 43 (E): N 127.800 128.166 -0.366 RESID 43 (E): HA 5.280 5.119 0.161 RESID 43 (E): C 174.900 175.315 -0.415 RESID 43 (E): CA 54.500 55.652 -1.152 RESID 43 (E): CB 32.000 31.341 0.659 RESID 43 (E): H 8.990 9.091 -0.101 RESID 44 (I): N 126.300 128.232 -1.932 RESID 44 (I): HA 4.760 4.972 -0.212 RESID 44 (I): C 173.800 174.562 -0.762 RESID 44 (I): CA 60.000 60.247 -0.247 RESID 44 (I): CB 41.200 40.487 0.713 RESID 44 (I): H 9.590 9.512 0.078 RESID 45 (R): N 127.800 128.991 -1.191 RESID 45 (R): HA 5.250 5.594 -0.344 RESID 45 (R): C 175.300 174.431 0.869 RESID 45 (R): CA 55.000 54.456 0.544 RESID 45 (R): CB 31.700 33.306 -1.606 RESID 45 (R): H 9.130 9.464 -0.334 RESID 46 (I): N 125.800 128.304 -2.504 RESID 46 (I): HA 5.150 4.912 0.238 RESID 46 (I): C 175.600 175.000 0.600 RESID 46 (I): CA 60.100 60.085 0.015 RESID 46 (I): CB 39.900 38.452 1.448 RESID 46 (I): H 9.180 8.972 0.208 RESID 47 (T): N 118.800 122.095 -3.295 RESID 47 (T): HA 5.010 4.616 0.394 RESID 47 (T): C 174.300 175.269 -0.969 RESID 47 (T): CA 60.100 62.561 -2.461 RESID 47 (T): CB 70.900 68.437 2.463 RESID 47 (T): H 9.020 9.162 -0.142 RESID 48 (G): N 109.000 115.070 -6.070 RESID 48 (G): C 174.700 173.762 0.938 RESID 48 (G): CA 46.200 46.536 -0.336 RESID 48 (G): H 8.350 8.820 -0.470 RESID 49 (V): N 114.200 113.508 0.692 RESID 49 (V): HA 4.260 4.509 -0.249 RESID 49 (V): CA 58.200 57.874 0.326 RESID 49 (V): CB 32.500 34.406 -1.906 RESID 49 (V): H 7.760 7.310 0.450 RESID 50 (P): HA 4.580 4.747 -0.167 RESID 50 (P): C 177.200 177.605 -0.405 RESID 50 (P): CA 61.800 62.340 -0.540 RESID 50 (P): CB 32.500 32.896 -0.396 RESID 51 (E): N 123.400 121.370 2.030 RESID 51 (E): HA 4.000 4.007 -0.007 RESID 51 (E): C 178.500 178.984 -0.484 RESID 51 (E): CA 59.500 59.410 0.090 RESID 51 (E): CB 29.300 28.849 0.451 RESID 51 (E): H 8.890 8.644 0.246 RESID 52 (Q): N 115.200 118.337 -3.137 RESID 52 (Q): HA 4.100 4.138 -0.038 RESID 52 (Q): C 177.300 177.081 0.219 RESID 52 (Q): CA 58.600 58.157 0.443 RESID 52 (Q): CB 27.700 27.892 -0.192 RESID 52 (Q): H 8.910 8.595 0.315 RESID 53 (V): N 114.900 119.596 -4.696 RESID 53 (V): HA 4.120 4.241 -0.121 RESID 53 (V): C 176.100 177.217 -1.117 RESID 53 (V): CA 62.100 62.896 -0.796 RESID 53 (V): CB 31.900 32.320 -0.420 RESID 53 (V): H 7.080 7.592 -0.512 RESID 54 (R): N 121.500 123.276 -1.776 RESID 54 (R): HA 3.620 3.912 -0.292 RESID 54 (R): C 177.100 178.572 -1.472 RESID 54 (R): CA 60.400 59.502 0.898 RESID 54 (R): CB 29.700 29.861 -0.161 RESID 54 (R): H 7.510 7.977 -0.467 RESID 55 (K): N 116.800 118.100 -1.300 RESID 55 (K): HA 3.890 3.971 -0.081 RESID 55 (K): C 176.000 179.507 -3.507 RESID 55 (K): CA 59.600 59.703 -0.103 RESID 55 (K): CB 31.800 32.182 -0.382 RESID 55 (K): H 8.170 8.145 0.025 RESID 56 (E): N 120.200 119.969 0.231 RESID 56 (E): HA 4.050 4.125 -0.075 RESID 56 (E): CA 59.100 58.892 0.208 RESID 56 (E): CB 29.200 29.574 -0.374 RESID 56 (E): H 7.600 7.734 -0.134 RESID 57 (L): N 120.200 120.194 0.006 RESID 57 (L): HA 3.970 4.023 -0.053 RESID 57 (L): C 178.300 178.995 -0.695 RESID 57 (L): CA 57.700 57.927 -0.227 RESID 57 (L): CB 42.000 41.530 0.470 RESID 57 (L): H 7.980 8.097 -0.117 RESID 58 (A): N 120.600 121.428 -0.828 RESID 58 (A): HA 3.400 3.974 -0.574 RESID 58 (A): C 178.600 179.657 -1.057 RESID 58 (A): CA 55.200 54.926 0.274 RESID 58 (A): CB 17.600 18.059 -0.459 RESID 58 (A): H 7.820 8.518 -0.698 RESID 59 (K): N 116.600 117.774 -1.174 RESID 59 (K): HA 3.990 4.056 -0.066 RESID 59 (K): C 179.900 178.225 1.675 RESID 59 (K): CA 59.400 59.148 0.252 RESID 59 (K): CB 32.000 32.108 -0.108 RESID 59 (K): H 7.630 7.542 0.088 RESID 60 (E): N 120.700 118.872 1.828 RESID 60 (E): HA 4.390 4.108 0.282 RESID 60 (E): C 178.100 178.481 -0.381 RESID 60 (E): CA 58.100 59.608 -1.508 RESID 60 (E): CB 28.800 29.338 -0.538 RESID 60 (E): H 7.950 8.455 -0.505 RESID 61 (A): N 122.400 121.766 0.634 RESID 61 (A): HA 4.160 4.334 -0.174 RESID 61 (A): C 179.100 180.114 -1.014 RESID 61 (A): CA 56.000 55.224 0.776 RESID 61 (A): CB 17.300 18.702 -1.402 RESID 61 (A): H 8.300 8.160 0.140 RESID 62 (E): N 115.600 118.093 -2.493 RESID 62 (E): HA 4.040 4.069 -0.029 RESID 62 (E): C 179.200 179.109 0.091 RESID 62 (E): CA 59.200 59.697 -0.497 RESID 62 (E): CB 29.300 29.219 0.081 RESID 62 (E): H 8.100 8.012 0.088 RESID 63 (R): N 122.800 120.636 2.164 RESID 63 (R): HA 4.040 4.106 -0.066 RESID 63 (R): C 179.100 178.706 0.394 RESID 63 (R): CA 59.600 58.976 0.624 RESID 63 (R): CB 29.800 29.883 -0.083 RESID 63 (R): H 8.250 7.448 0.802 RESID 64 (L): N 120.800 120.132 0.668 RESID 64 (L): HA 3.870 4.169 -0.299 RESID 64 (L): C 178.200 179.501 -1.301 RESID 64 (L): CA 57.500 58.188 -0.688 RESID 64 (L): CB 42.300 41.704 0.596 RESID 64 (L): H 8.460 8.297 0.163 RESID 65 (A): N 120.200 121.720 -1.520 RESID 65 (A): HA 4.050 4.271 -0.221 RESID 65 (A): C 179.500 179.626 -0.126 RESID 65 (A): CA 55.200 55.617 -0.417 RESID 65 (A): CB 17.900 18.143 -0.243 RESID 65 (A): H 8.190 8.633 -0.443 RESID 66 (K): N 116.500 117.647 -1.147 RESID 66 (K): HA 4.190 4.116 0.074 RESID 66 (K): C 178.800 179.347 -0.547 RESID 66 (K): CA 58.900 59.258 -0.358 RESID 66 (K): CB 32.300 32.312 -0.012 RESID 66 (K): H 7.700 7.930 -0.230 RESID 67 (E): N 120.200 121.065 -0.865 RESID 67 (E): HA 3.840 3.915 -0.075 RESID 67 (E): C 178.000 177.687 0.313 RESID 67 (E): CA 59.100 59.310 -0.210 RESID 67 (E): CB 29.300 29.231 0.069 RESID 67 (E): H 8.270 8.497 -0.227 RESID 68 (F): N 113.400 116.088 -2.688 RESID 68 (F): HA 4.760 4.350 0.410 RESID 68 (F): C 174.400 174.690 -0.290 RESID 68 (F): CA 56.300 58.851 -2.551 RESID 68 (F): CB 39.400 40.221 -0.821 RESID 68 (F): H 7.800 7.860 -0.060 RESID 69 (N): N 118.200 114.054 4.146 RESID 69 (N): HA 4.510 4.270 0.240 RESID 69 (N): CA 54.200 54.386 -0.186 RESID 69 (N): CB 37.000 36.757 0.243 RESID 69 (N): H 7.950 8.086 -0.136 RESID 70 (I): N 113.900 114.163 -0.263 RESID 70 (I): HA 4.950 4.826 0.124 RESID 70 (I): CA 59.800 59.152 0.648 RESID 70 (I): CB 40.000 40.323 -0.323 RESID 70 (I): H 8.480 8.053 0.427 RESID 71 (T): N 113.600 119.245 -5.645 RESID 71 (T): HA 4.820 4.835 -0.015 RESID 71 (T): C 173.500 174.070 -0.570 RESID 71 (T): CA 61.500 62.262 -0.762 RESID 71 (T): CB 71.200 70.683 0.517 RESID 71 (T): H 8.520 8.923 -0.403 RESID 72 (V): N 122.600 121.861 0.739 RESID 72 (V): HA 5.330 4.755 0.575 RESID 72 (V): C 173.200 173.559 -0.359 RESID 72 (V): CA 59.200 60.130 -0.930 RESID 72 (V): CB 35.800 35.207 0.593 RESID 72 (V): H 8.720 8.613 0.107 RESID 73 (T): N 119.300 120.567 -1.267 RESID 73 (T): HA 4.410 5.328 -0.918 RESID 73 (T): CA 60.100 59.040 1.060 RESID 73 (T): CB 71.800 71.606 0.194 RESID 73 (T): H 8.430 8.596 -0.166 RESID 74 (Y): N 118.100 119.905 -1.805 RESID 74 (Y): HA 5.530 5.330 0.200 RESID 74 (Y): CA 55.900 56.449 -0.549 RESID 74 (Y): CB 41.600 41.783 -0.183 RESID 74 (Y): H 8.120 8.960 -0.840 RESID 75 (T): N 115.000 116.597 -1.597 RESID 75 (T): HA 4.590 5.038 -0.448 RESID 75 (T): CA 60.700 61.626 -0.926 RESID 75 (T): CB 71.700 71.031 0.669 RESID 75 (T): H 8.810 9.082 -0.272 RESID 76 (I): N 124.400 127.951 -3.551 RESID 76 (I): HA 4.800 4.657 0.143 RESID 76 (I): C 175.300 174.909 0.391 RESID 76 (I): CA 59.900 60.401 -0.501 RESID 76 (I): CB 39.500 38.012 1.488 RESID 76 (I): H 8.650 9.265 -0.615 RESID 77 (R): N 125.900 127.101 -1.201 RESID 77 (R): HA 4.570 4.539 0.031 RESID 77 (R): CA 55.100 55.716 -0.616 RESID 77 (R): CB 32.500 30.055 2.445 RESID 77 (R): H 8.680 8.283 0.397 RESID 78 (L): N 124.400 127.242 -2.842 RESID 78 (L): HA 4.320 4.863 -0.543 RESID 78 (L): C 177.000 176.270 0.730 RESID 78 (L): CA 55.200 54.233 0.967 RESID 78 (L): CB 42.200 43.981 -1.781 RESID 78 (L): H 8.500 8.942 -0.442 RESID 79 (E): N 121.300 127.271 -5.971 RESID 79 (E): HA 4.150 4.623 -0.473 RESID 79 (E): C 173.700 175.555 -1.855 RESID 79 (E): CA 55.400 56.710 -1.310 RESID 79 (E): CB 30.100 29.704 0.396 RESID 79 (E): H 8.310 8.800 -0.490 RESID 80 (H): N 125.300 127.820 -2.520 RESID 80 (H): HA 4.580 5.457 -0.877 RESID 80 (H): CA 57.100 53.681 3.419 RESID 80 (H): CB 30.300 32.679 -2.379 RESID 80 (H): H 8.090 8.949 -0.859 N HA C CA CB H RESID 2 (E): -0.172 0.462 -1.095 -1.438 0.798 -0.172 RESID 3 (M): 0.248 0.088 -1.564 0.595 2.139 0.248 RESID 4 (D): -0.186 0.436 -0.509 -1.122 -0.355 -0.186 RESID 5 (I): 0.557 -0.375 -1.326 1.221 -0.759 0.557 RESID 6 (R): 0.600 0.035 0.405 -0.085 0.316 0.600 RESID 7 (F): 0.608 0.776 -0.026 -1.661 1.732 0.608 RESID 8 (R): -0.618 0.163 -0.350 -0.323 -0.293 -0.618 RESID 9 (G): 0.201 9999.999 -2.156 -0.739 9999.999 0.201 RESID 10 (D): -0.248 -0.112 0.490 -0.391 -0.517 -0.248 RESID 11 (D): 0.050 -0.261 -0.244 -0.338 -1.353 0.050 RESID 12 (L): -0.035 -0.261 0.468 -0.299 0.142 -0.035 RESID 13 (E): 0.023 0.040 -0.625 0.071 0.271 0.023 RESID 14 (A): -0.276 0.320 0.286 0.138 0.951 -0.276 RESID 15 (F): 0.144 -0.196 -1.134 -3.942 -0.872 0.144 RESID 16 (E): -0.031 -0.163 -0.139 0.263 -0.365 -0.031 RESID 17 (K): -0.630 -0.234 0.017 0.168 -0.028 -0.630 RESID 18 (A): 0.509 -0.106 -0.917 -0.160 -0.269 0.509 RESID 19 (L): 0.322 -0.268 -0.663 0.241 0.388 0.322 RESID 20 (K): -0.517 -0.120 0.982 0.244 -0.089 -0.517 RESID 21 (E): -0.474 0.271 -1.302 -1.126 -0.490 -0.474 RESID 22 (M): 0.145 0.154 -0.262 -1.501 -1.943 0.145 RESID 23 (I): 0.235 -0.150 -0.344 1.976 0.738 0.235 RESID 24 (R): -0.743 0.040 0.554 -0.069 0.287 -0.743 RESID 25 (Q): 0.288 -0.106 -0.947 -0.712 -0.520 0.288 RESID 26 (A): -0.327 -0.776 -0.714 -1.030 -0.183 -0.327 RESID 27 (R): -0.017 -0.057 0.026 -0.988 -0.265 -0.017 RESID 28 (K): -0.021 -0.103 0.022 0.409 -0.442 -0.021 RESID 29 (F): -0.601 0.143 -1.687 -1.843 -1.740 -0.601 RESID 30 (A): -0.856 -0.316 0.025 1.302 -0.564 -0.856 RESID 31 (G): -0.226 9999.999 1.345 -0.950 9999.999 -0.226 RESID 32 (T): -0.303 -0.490 -0.513 0.370 -1.195 -0.303 RESID 33 (V): -0.174 0.130 0.568 -0.008 0.418 -0.174 RESID 34 (T): 0.242 -0.500 9999.999 0.056 0.240 0.242 RESID 35 (Y): -0.293 0.075 2.003 0.062 0.461 -0.293 RESID 36 (T): -0.044 -0.693 9999.999 0.218 0.047 -0.044 RESID 37 (L): -0.295 -0.102 0.874 0.986 -1.985 -0.295 RESID 38 (D): 0.151 -0.014 9999.999 0.524 0.728 0.151 RESID 39 (G): -0.218 9999.999 -0.789 0.090 9999.999 -0.218 RESID 40 (N): 0.009 0.052 -0.868 -0.173 0.270 0.009 RESID 41 (D): 0.845 0.276 0.284 0.289 -0.489 0.845 RESID 42 (L): -0.567 0.147 -0.966 0.007 -1.430 -0.567 RESID 43 (E): -0.101 0.161 -0.415 -1.152 0.659 -0.101 RESID 44 (I): 0.078 -0.212 -0.762 -0.247 0.713 0.078 RESID 45 (R): -0.334 -0.344 0.869 0.544 -1.606 -0.334 RESID 46 (I): 0.208 0.238 0.600 0.015 1.448 0.208 RESID 47 (T): -0.142 0.394 -0.969 -2.461 2.463 -0.142 RESID 48 (G): -0.470 9999.999 0.938 -0.336 9999.999 -0.470 RESID 49 (V): 0.450 -0.249 9999.999 0.326 -1.906 0.450 RESID 50 (P): 9999.999 -0.167 -0.405 -0.540 -0.396 9999.999 RESID 51 (E): 0.246 -0.007 -0.484 0.090 0.451 0.246 RESID 52 (Q): 0.315 -0.038 0.219 0.443 -0.192 0.315 RESID 53 (V): -0.512 -0.121 -1.117 -0.796 -0.420 -0.512 RESID 54 (R): -0.467 -0.292 -1.472 0.898 -0.161 -0.467 RESID 55 (K): 0.025 -0.081 -3.507 -0.103 -0.382 0.025 RESID 56 (E): -0.134 -0.075 9999.999 0.208 -0.374 -0.134 RESID 57 (L): -0.117 -0.053 -0.695 -0.227 0.470 -0.117 RESID 58 (A): -0.698 -0.574 -1.057 0.274 -0.459 -0.698 RESID 59 (K): 0.088 -0.066 1.675 0.252 -0.108 0.088 RESID 60 (E): -0.505 0.282 -0.381 -1.508 -0.538 -0.505 RESID 61 (A): 0.140 -0.174 -1.014 0.776 -1.402 0.140 RESID 62 (E): 0.088 -0.029 0.091 -0.497 0.081 0.088 RESID 63 (R): 0.802 -0.066 0.394 0.624 -0.083 0.802 RESID 64 (L): 0.163 -0.299 -1.301 -0.688 0.596 0.163 RESID 65 (A): -0.443 -0.221 -0.126 -0.417 -0.243 -0.443 RESID 66 (K): -0.230 0.074 -0.547 -0.358 -0.012 -0.230 RESID 67 (E): -0.227 -0.075 0.313 -0.210 0.069 -0.227 RESID 68 (F): -0.060 0.410 -0.290 -2.551 -0.821 -0.060 RESID 69 (N): -0.136 0.240 9999.999 -0.186 0.243 -0.136 RESID 70 (I): 0.427 0.124 9999.999 0.648 -0.323 0.427 RESID 71 (T): -0.403 -0.015 -0.570 -0.762 0.517 -0.403 RESID 72 (V): 0.107 0.575 -0.359 -0.930 0.593 0.107 RESID 73 (T): -0.166 -0.918 9999.999 1.060 0.194 -0.166 RESID 74 (Y): -0.840 0.200 9999.999 -0.549 -0.183 -0.840 RESID 75 (T): -0.272 -0.448 9999.999 -0.926 0.669 -0.272 RESID 76 (I): -0.615 0.143 0.391 -0.501 1.488 -0.615 RESID 77 (R): 0.397 0.031 9999.999 -0.616 2.445 0.397 RESID 78 (L): -0.442 -0.543 0.730 0.967 -1.781 -0.442 RESID 79 (E): -0.490 -0.473 -1.855 -1.310 0.396 -0.490 RESID 80 (H): -0.859 -0.877 9999.999 3.419 -2.379 -0.859 Std.dev. of prediction error for N: 1.98679 ppm Average of prediction error for N: 1.06633 (> 3*1.98679/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.25814 ppm RMS(OBS, PRED) for HA (n=83): 0.326946 ppm RMS(OBS, PRED) for C (n=67): 0.980901 ppm RMS(OBS, PRED) for CA (n=79): 1.0289 ppm RMS(OBS, PRED) for CB (n=75): 0.96613 ppm RMS(OBS, PRED) for H (n=78): 0.400644 ppm ############################################################################ For conformer 12: Atom Original SPARTA Difference RESID 2 (E): N 121.100 126.243 -5.143 RESID 2 (E): HA 5.260 5.269 -0.009 RESID 2 (E): C 174.300 174.733 -0.433 RESID 2 (E): CA 54.300 54.532 -0.232 RESID 2 (E): CB 32.400 33.450 -1.050 RESID 2 (E): H 8.720 9.095 -0.375 RESID 3 (M): N 122.600 120.920 1.680 RESID 3 (M): HA 5.120 5.288 -0.168 RESID 3 (M): C 172.600 173.817 -1.217 RESID 3 (M): CA 54.600 53.909 0.691 RESID 3 (M): CB 37.000 35.583 1.417 RESID 3 (M): H 8.990 8.893 0.097 RESID 4 (D): N 126.300 122.014 4.286 RESID 4 (D): HA 5.650 5.562 0.088 RESID 4 (D): C 175.000 175.189 -0.189 RESID 4 (D): CA 52.600 53.240 -0.640 RESID 4 (D): CB 41.800 43.082 -1.282 RESID 4 (D): H 8.810 9.224 -0.414 RESID 5 (I): N 124.600 125.357 -0.757 RESID 5 (I): HA 4.470 4.804 -0.334 RESID 5 (I): C 173.600 174.867 -1.267 RESID 5 (I): CA 60.500 60.534 -0.034 RESID 5 (I): CB 41.100 39.972 1.128 RESID 5 (I): H 9.520 9.510 0.010 RESID 6 (R): N 127.500 127.463 0.037 RESID 6 (R): HA 5.410 5.352 0.058 RESID 6 (R): C 175.300 175.031 0.269 RESID 6 (R): CA 54.400 54.896 -0.496 RESID 6 (R): CB 32.500 31.904 0.596 RESID 6 (R): H 8.970 9.070 -0.100 RESID 7 (F): N 125.400 123.068 2.332 RESID 7 (F): HA 5.720 5.108 0.612 RESID 7 (F): C 174.800 175.115 -0.315 RESID 7 (F): CA 56.000 57.337 -1.337 RESID 7 (F): CB 42.300 41.320 0.980 RESID 7 (F): H 9.530 9.436 0.094 RESID 8 (R): N 121.100 121.876 -0.776 RESID 8 (R): HA 5.700 5.857 -0.157 RESID 8 (R): C 175.400 175.383 0.017 RESID 8 (R): CA 54.500 55.076 -0.576 RESID 8 (R): CB 33.800 33.731 0.069 RESID 8 (R): H 8.770 9.422 -0.652 RESID 9 (G): N 111.500 112.822 -1.322 RESID 9 (G): C 171.200 172.815 -1.615 RESID 9 (G): CA 45.200 45.682 -0.482 RESID 9 (G): H 8.630 8.585 0.045 RESID 10 (D): N 117.300 117.376 -0.076 RESID 10 (D): HA 4.710 4.827 -0.117 RESID 10 (D): C 175.300 175.647 -0.347 RESID 10 (D): CA 53.400 54.177 -0.777 RESID 10 (D): CB 41.400 41.991 -0.591 RESID 10 (D): H 8.230 8.670 -0.440 RESID 11 (D): N 119.000 120.621 -1.621 RESID 11 (D): HA 4.690 4.608 0.082 RESID 11 (D): C 175.500 176.001 -0.501 RESID 11 (D): CA 52.600 53.792 -1.192 RESID 11 (D): CB 41.500 41.475 0.025 RESID 11 (D): H 7.400 7.794 -0.394 RESID 12 (L): N 125.800 128.983 -3.183 RESID 12 (L): HA 3.850 4.426 -0.576 RESID 12 (L): C 179.100 178.775 0.325 RESID 12 (L): CA 57.800 58.697 -0.897 RESID 12 (L): CB 41.700 41.183 0.517 RESID 12 (L): H 8.520 8.744 -0.224 RESID 13 (E): N 119.800 118.656 1.144 RESID 13 (E): HA 3.980 4.019 -0.039 RESID 13 (E): C 178.600 179.341 -0.741 RESID 13 (E): CA 59.300 59.477 -0.177 RESID 13 (E): CB 29.100 29.007 0.093 RESID 13 (E): H 8.140 8.309 -0.169 RESID 14 (A): N 122.200 122.777 -0.577 RESID 14 (A): HA 3.380 3.802 -0.422 RESID 14 (A): C 179.300 179.774 -0.474 RESID 14 (A): CA 54.400 54.657 -0.257 RESID 14 (A): CB 18.700 18.087 0.613 RESID 14 (A): H 7.460 7.978 -0.518 RESID 15 (F): N 115.400 115.863 -0.463 RESID 15 (F): HA 3.850 4.074 -0.224 RESID 15 (F): C 177.000 178.022 -1.022 RESID 15 (F): CA 57.700 61.643 -3.943 RESID 15 (F): CB 37.500 38.578 -1.078 RESID 15 (F): H 7.380 7.408 -0.028 RESID 16 (E): N 118.800 119.397 -0.597 RESID 16 (E): HA 3.660 3.754 -0.094 RESID 16 (E): C 178.700 178.403 0.297 RESID 16 (E): CA 59.800 59.845 -0.045 RESID 16 (E): CB 29.100 29.269 -0.169 RESID 16 (E): H 7.990 8.351 -0.361 RESID 17 (K): N 118.200 118.984 -0.784 RESID 17 (K): HA 3.780 3.857 -0.077 RESID 17 (K): C 179.000 178.574 0.426 RESID 17 (K): CA 59.600 58.924 0.676 RESID 17 (K): CB 32.400 31.678 0.722 RESID 17 (K): H 7.550 8.028 -0.478 RESID 18 (A): N 122.400 121.709 0.691 RESID 18 (A): HA 3.890 3.706 0.184 RESID 18 (A): C 178.900 179.474 -0.574 RESID 18 (A): CA 54.800 54.680 0.120 RESID 18 (A): CB 17.100 18.113 -1.013 RESID 18 (A): H 8.060 7.471 0.589 RESID 19 (L): N 118.700 119.294 -0.594 RESID 19 (L): HA 3.690 3.961 -0.271 RESID 19 (L): C 177.700 178.309 -0.609 RESID 19 (L): CA 57.900 57.483 0.417 RESID 19 (L): CB 41.700 41.361 0.339 RESID 19 (L): H 8.280 7.845 0.435 RESID 20 (K): N 116.600 118.599 -1.999 RESID 20 (K): HA 3.780 3.793 -0.013 RESID 20 (K): C 179.700 178.810 0.890 RESID 20 (K): CA 60.000 59.665 0.335 RESID 20 (K): CB 32.400 32.288 0.112 RESID 20 (K): H 7.760 8.453 -0.693 RESID 21 (E): N 118.700 119.772 -1.072 RESID 21 (E): HA 4.300 4.036 0.264 RESID 21 (E): C 178.500 179.354 -0.854 RESID 21 (E): CA 58.400 59.461 -1.061 RESID 21 (E): CB 29.100 29.333 -0.233 RESID 21 (E): H 7.750 7.769 -0.019 RESID 22 (M): N 119.100 119.202 -0.102 RESID 22 (M): HA 4.390 4.168 0.222 RESID 22 (M): C 178.800 178.771 0.029 RESID 22 (M): CA 57.300 58.694 -1.394 RESID 22 (M): CB 31.200 32.923 -1.723 RESID 22 (M): H 8.300 7.832 0.468 RESID 23 (I): N 120.200 119.380 0.820 RESID 23 (I): HA 3.550 3.654 -0.104 RESID 23 (I): C 177.600 177.898 -0.298 RESID 23 (I): CA 66.100 64.970 1.130 RESID 23 (I): CB 37.700 37.326 0.374 RESID 23 (I): H 8.460 8.310 0.150 RESID 24 (R): N 120.200 120.966 -0.766 RESID 24 (R): HA 3.890 3.882 0.008 RESID 24 (R): C 179.400 178.993 0.407 RESID 24 (R): CA 59.900 59.990 -0.090 RESID 24 (R): CB 30.200 30.007 0.193 RESID 24 (R): H 7.720 8.212 -0.492 RESID 25 (Q): N 117.100 118.102 -1.002 RESID 25 (Q): HA 3.930 4.113 -0.183 RESID 25 (Q): C 177.600 178.772 -1.172 RESID 25 (Q): CA 58.000 58.727 -0.727 RESID 25 (Q): CB 27.800 28.423 -0.623 RESID 25 (Q): H 8.190 8.208 -0.018 RESID 26 (A): N 120.300 122.494 -2.194 RESID 26 (A): HA 3.690 4.324 -0.634 RESID 26 (A): C 179.400 180.120 -0.720 RESID 26 (A): CA 54.200 55.184 -0.984 RESID 26 (A): CB 18.300 18.457 -0.157 RESID 26 (A): H 8.240 8.428 -0.188 RESID 27 (R): N 117.500 117.619 -0.119 RESID 27 (R): HA 4.070 4.133 -0.063 RESID 27 (R): C 178.900 178.050 0.850 RESID 27 (R): CA 58.500 59.358 -0.858 RESID 27 (R): CB 29.700 29.943 -0.243 RESID 27 (R): H 8.080 8.351 -0.271 RESID 28 (K): N 119.100 116.841 2.259 RESID 28 (K): HA 4.000 4.111 -0.111 RESID 28 (K): C 176.900 176.014 0.886 RESID 28 (K): CA 58.600 57.456 1.144 RESID 28 (K): CB 32.100 32.769 -0.669 RESID 28 (K): H 7.520 7.586 -0.066 RESID 29 (F): N 114.500 117.920 -3.420 RESID 29 (F): HA 4.930 5.008 -0.078 RESID 29 (F): C 173.600 174.780 -1.180 RESID 29 (F): CA 55.800 56.711 -0.911 RESID 29 (F): CB 39.000 41.271 -2.271 RESID 29 (F): H 7.010 7.763 -0.753 RESID 30 (A): N 121.600 125.529 -3.929 RESID 30 (A): HA 4.130 4.605 -0.475 RESID 30 (A): C 176.700 177.012 -0.312 RESID 30 (A): CA 52.900 51.641 1.259 RESID 30 (A): CB 17.000 18.213 -1.213 RESID 30 (A): H 7.830 8.724 -0.894 RESID 31 (G): N 105.400 109.223 -3.823 RESID 31 (G): C 173.100 171.769 1.331 RESID 31 (G): CA 45.100 46.124 -1.024 RESID 31 (G): H 7.950 8.100 -0.150 RESID 32 (T): N 115.700 115.222 0.478 RESID 32 (T): HA 4.580 5.014 -0.434 RESID 32 (T): C 173.100 173.743 -0.643 RESID 32 (T): CA 61.900 61.567 0.333 RESID 32 (T): CB 70.500 72.000 -1.500 RESID 32 (T): H 8.220 8.376 -0.156 RESID 33 (V): N 125.300 127.722 -2.422 RESID 33 (V): HA 5.150 5.098 0.052 RESID 33 (V): C 175.300 175.224 0.076 RESID 33 (V): CA 60.800 60.798 0.002 RESID 33 (V): CB 34.300 34.264 0.036 RESID 33 (V): H 8.610 9.179 -0.569 RESID 34 (T): N 120.200 120.016 0.184 RESID 34 (T): HA 4.670 5.327 -0.657 RESID 34 (T): CA 60.200 60.665 -0.465 RESID 34 (T): CB 71.600 70.413 1.187 RESID 34 (T): H 8.890 9.100 -0.210 RESID 35 (Y): N 118.100 119.589 -1.489 RESID 35 (Y): HA 5.720 6.273 -0.553 RESID 35 (Y): C 174.400 173.211 1.189 RESID 35 (Y): CA 56.200 55.400 0.800 RESID 35 (Y): CB 41.800 42.423 -0.623 RESID 35 (Y): H 8.360 8.656 -0.296 RESID 36 (T): N 115.200 113.313 1.887 RESID 36 (T): HA 4.400 5.055 -0.655 RESID 36 (T): CA 60.200 60.353 -0.153 RESID 36 (T): CB 71.800 71.727 0.073 RESID 36 (T): H 9.020 8.920 0.100 RESID 37 (L): N 129.300 125.726 3.574 RESID 37 (L): HA 5.020 5.288 -0.268 RESID 37 (L): C 174.900 175.489 -0.589 RESID 37 (L): CA 54.400 53.541 0.859 RESID 37 (L): CB 43.800 44.066 -0.266 RESID 37 (L): H 8.850 9.037 -0.187 RESID 38 (D): N 127.200 124.026 3.174 RESID 38 (D): HA 4.850 4.814 0.036 RESID 38 (D): CA 53.000 52.625 0.375 RESID 38 (D): CB 42.300 41.825 0.475 RESID 38 (D): H 8.740 8.688 0.052 RESID 39 (G): N 114.000 115.830 -1.830 RESID 39 (G): C 174.000 174.422 -0.422 RESID 39 (G): CA 47.400 47.274 0.126 RESID 39 (G): H 8.700 8.931 -0.231 RESID 40 (N): N 124.400 123.185 1.215 RESID 40 (N): HA 5.070 5.197 -0.127 RESID 40 (N): C 173.100 174.062 -0.962 RESID 40 (N): CA 53.200 53.004 0.196 RESID 40 (N): CB 39.300 40.140 -0.840 RESID 40 (N): H 8.740 8.652 0.088 RESID 41 (D): N 118.500 118.992 -0.492 RESID 41 (D): HA 5.410 5.192 0.218 RESID 41 (D): C 173.600 175.161 -1.561 RESID 41 (D): CA 53.700 53.051 0.649 RESID 41 (D): CB 43.800 42.928 0.872 RESID 41 (D): H 7.980 7.905 0.075 RESID 42 (L): N 125.100 126.290 -1.190 RESID 42 (L): HA 4.960 5.204 -0.244 RESID 42 (L): C 173.600 174.860 -1.260 RESID 42 (L): CA 53.400 54.010 -0.610 RESID 42 (L): CB 43.700 44.666 -0.966 RESID 42 (L): H 8.520 9.269 -0.749 RESID 43 (E): N 127.800 126.378 1.422 RESID 43 (E): HA 5.280 4.786 0.494 RESID 43 (E): C 174.900 175.296 -0.396 RESID 43 (E): CA 54.500 56.009 -1.509 RESID 43 (E): CB 32.000 30.237 1.763 RESID 43 (E): H 8.990 8.914 0.076 RESID 44 (I): N 126.300 126.733 -0.433 RESID 44 (I): HA 4.760 5.080 -0.320 RESID 44 (I): C 173.800 174.496 -0.696 RESID 44 (I): CA 60.000 60.026 -0.026 RESID 44 (I): CB 41.200 39.175 2.025 RESID 44 (I): H 9.590 9.231 0.359 RESID 45 (R): N 127.800 128.671 -0.871 RESID 45 (R): HA 5.250 5.243 0.007 RESID 45 (R): C 175.300 174.485 0.815 RESID 45 (R): CA 55.000 54.538 0.462 RESID 45 (R): CB 31.700 32.768 -1.068 RESID 45 (R): H 9.130 9.583 -0.453 RESID 46 (I): N 125.800 128.383 -2.583 RESID 46 (I): HA 5.150 4.878 0.272 RESID 46 (I): C 175.600 174.773 0.827 RESID 46 (I): CA 60.100 60.019 0.081 RESID 46 (I): CB 39.900 38.833 1.067 RESID 46 (I): H 9.180 9.239 -0.059 RESID 47 (T): N 118.800 121.985 -3.185 RESID 47 (T): HA 5.010 4.866 0.144 RESID 47 (T): C 174.300 175.542 -1.242 RESID 47 (T): CA 60.100 60.805 -0.705 RESID 47 (T): CB 70.900 70.079 0.821 RESID 47 (T): H 9.020 9.186 -0.166 RESID 48 (G): N 109.000 114.621 -5.621 RESID 48 (G): C 174.700 174.628 0.072 RESID 48 (G): CA 46.200 45.300 0.900 RESID 48 (G): H 8.350 8.742 -0.392 RESID 49 (V): N 114.200 120.050 -5.850 RESID 49 (V): HA 4.260 4.023 0.237 RESID 49 (V): CA 58.200 60.861 -2.661 RESID 49 (V): CB 32.500 31.564 0.936 RESID 49 (V): H 7.760 7.809 -0.049 RESID 50 (P): HA 4.580 4.617 -0.037 RESID 50 (P): C 177.200 176.936 0.264 RESID 50 (P): CA 61.800 61.971 -0.171 RESID 50 (P): CB 32.500 33.079 -0.579 RESID 51 (E): N 123.400 121.830 1.570 RESID 51 (E): HA 4.000 3.918 0.082 RESID 51 (E): C 178.500 178.195 0.305 RESID 51 (E): CA 59.500 59.539 -0.039 RESID 51 (E): CB 29.300 29.593 -0.293 RESID 51 (E): H 8.890 9.116 -0.226 RESID 52 (Q): N 115.200 118.067 -2.867 RESID 52 (Q): HA 4.100 4.072 0.028 RESID 52 (Q): C 177.300 177.628 -0.328 RESID 52 (Q): CA 58.600 58.254 0.346 RESID 52 (Q): CB 27.700 28.546 -0.846 RESID 52 (Q): H 8.910 8.214 0.696 RESID 53 (V): N 114.900 120.727 -5.827 RESID 53 (V): HA 4.120 3.649 0.471 RESID 53 (V): C 176.100 177.488 -1.388 RESID 53 (V): CA 62.100 66.026 -3.926 RESID 53 (V): CB 31.900 31.554 0.346 RESID 53 (V): H 7.080 7.569 -0.489 RESID 54 (R): N 121.500 120.154 1.346 RESID 54 (R): HA 3.620 3.889 -0.269 RESID 54 (R): C 177.100 178.333 -1.233 RESID 54 (R): CA 60.400 59.782 0.618 RESID 54 (R): CB 29.700 29.936 -0.236 RESID 54 (R): H 7.510 8.221 -0.711 RESID 55 (K): N 116.800 117.779 -0.979 RESID 55 (K): HA 3.890 3.987 -0.097 RESID 55 (K): C 176.000 178.587 -2.587 RESID 55 (K): CA 59.600 59.150 0.450 RESID 55 (K): CB 31.800 32.001 -0.201 RESID 55 (K): H 8.170 7.738 0.432 RESID 56 (E): N 120.200 119.606 0.594 RESID 56 (E): HA 4.050 4.086 -0.036 RESID 56 (E): CA 59.100 58.840 0.260 RESID 56 (E): CB 29.200 30.187 -0.987 RESID 56 (E): H 7.600 7.926 -0.326 RESID 57 (L): N 120.200 120.565 -0.365 RESID 57 (L): HA 3.970 3.983 -0.013 RESID 57 (L): C 178.300 178.575 -0.275 RESID 57 (L): CA 57.700 57.639 0.061 RESID 57 (L): CB 42.000 41.827 0.173 RESID 57 (L): H 7.980 8.286 -0.306 RESID 58 (A): N 120.600 121.543 -0.943 RESID 58 (A): HA 3.400 3.755 -0.355 RESID 58 (A): C 178.600 179.047 -0.447 RESID 58 (A): CA 55.200 55.544 -0.344 RESID 58 (A): CB 17.600 18.768 -1.168 RESID 58 (A): H 7.820 8.399 -0.579 RESID 59 (K): N 116.600 118.564 -1.964 RESID 59 (K): HA 3.990 3.904 0.086 RESID 59 (K): C 179.900 177.908 1.992 RESID 59 (K): CA 59.400 59.605 -0.205 RESID 59 (K): CB 32.000 32.085 -0.085 RESID 59 (K): H 7.630 7.739 -0.109 RESID 60 (E): N 120.700 118.642 2.058 RESID 60 (E): HA 4.390 4.122 0.268 RESID 60 (E): C 178.100 178.305 -0.205 RESID 60 (E): CA 58.100 59.478 -1.378 RESID 60 (E): CB 28.800 29.292 -0.492 RESID 60 (E): H 7.950 8.107 -0.157 RESID 61 (A): N 122.400 122.067 0.333 RESID 61 (A): HA 4.160 4.361 -0.201 RESID 61 (A): C 179.100 180.057 -0.957 RESID 61 (A): CA 56.000 54.994 1.006 RESID 61 (A): CB 17.300 18.639 -1.339 RESID 61 (A): H 8.300 8.157 0.143 RESID 62 (E): N 115.600 117.817 -2.217 RESID 62 (E): HA 4.040 4.040 0.000 RESID 62 (E): C 179.200 179.100 0.100 RESID 62 (E): CA 59.200 59.667 -0.467 RESID 62 (E): CB 29.300 29.480 -0.180 RESID 62 (E): H 8.100 7.707 0.393 RESID 63 (R): N 122.800 120.643 2.157 RESID 63 (R): HA 4.040 4.119 -0.079 RESID 63 (R): C 179.100 179.006 0.094 RESID 63 (R): CA 59.600 58.993 0.607 RESID 63 (R): CB 29.800 29.871 -0.071 RESID 63 (R): H 8.250 7.304 0.946 RESID 64 (L): N 120.800 120.186 0.614 RESID 64 (L): HA 3.870 4.374 -0.504 RESID 64 (L): C 178.200 179.499 -1.299 RESID 64 (L): CA 57.500 58.187 -0.687 RESID 64 (L): CB 42.300 41.717 0.583 RESID 64 (L): H 8.460 8.453 0.007 RESID 65 (A): N 120.200 122.075 -1.875 RESID 65 (A): HA 4.050 4.244 -0.194 RESID 65 (A): C 179.500 179.723 -0.223 RESID 65 (A): CA 55.200 55.746 -0.546 RESID 65 (A): CB 17.900 18.602 -0.702 RESID 65 (A): H 8.190 8.635 -0.445 RESID 66 (K): N 116.500 117.418 -0.918 RESID 66 (K): HA 4.190 3.970 0.220 RESID 66 (K): C 178.800 179.396 -0.596 RESID 66 (K): CA 58.900 59.769 -0.869 RESID 66 (K): CB 32.300 32.351 -0.051 RESID 66 (K): H 7.700 8.204 -0.504 RESID 67 (E): N 120.200 117.890 2.310 RESID 67 (E): HA 3.840 4.103 -0.263 RESID 67 (E): C 178.000 176.831 1.169 RESID 67 (E): CA 59.100 58.072 1.028 RESID 67 (E): CB 29.300 27.715 1.585 RESID 67 (E): H 8.270 8.403 -0.133 RESID 68 (F): N 113.400 118.241 -4.841 RESID 68 (F): HA 4.760 4.522 0.238 RESID 68 (F): C 174.400 174.449 -0.049 RESID 68 (F): CA 56.300 57.931 -1.631 RESID 68 (F): CB 39.400 39.548 -0.148 RESID 68 (F): H 7.800 7.748 0.052 RESID 69 (N): N 118.200 113.538 4.662 RESID 69 (N): HA 4.510 4.304 0.206 RESID 69 (N): CA 54.200 54.498 -0.298 RESID 69 (N): CB 37.000 36.739 0.261 RESID 69 (N): H 7.950 7.821 0.129 RESID 70 (I): N 113.900 112.612 1.288 RESID 70 (I): HA 4.950 4.895 0.055 RESID 70 (I): CA 59.800 58.958 0.842 RESID 70 (I): CB 40.000 41.694 -1.694 RESID 70 (I): H 8.480 7.668 0.812 RESID 71 (T): N 113.600 119.921 -6.321 RESID 71 (T): HA 4.820 4.690 0.130 RESID 71 (T): C 173.500 173.558 -0.058 RESID 71 (T): CA 61.500 62.399 -0.899 RESID 71 (T): CB 71.200 69.962 1.238 RESID 71 (T): H 8.520 9.066 -0.546 RESID 72 (V): N 122.600 126.013 -3.413 RESID 72 (V): HA 5.330 4.912 0.418 RESID 72 (V): C 173.200 174.108 -0.908 RESID 72 (V): CA 59.200 59.732 -0.532 RESID 72 (V): CB 35.800 34.286 1.514 RESID 72 (V): H 8.720 8.730 -0.010 RESID 73 (T): N 119.300 121.208 -1.908 RESID 73 (T): HA 4.410 5.087 -0.677 RESID 73 (T): CA 60.100 60.170 -0.070 RESID 73 (T): CB 71.800 70.725 1.075 RESID 73 (T): H 8.430 9.019 -0.589 RESID 74 (Y): N 118.100 119.856 -1.756 RESID 74 (Y): HA 5.530 6.002 -0.472 RESID 74 (Y): CA 55.900 55.178 0.722 RESID 74 (Y): CB 41.600 42.007 -0.407 RESID 74 (Y): H 8.120 8.260 -0.140 RESID 75 (T): N 115.000 116.370 -1.370 RESID 75 (T): HA 4.590 5.125 -0.535 RESID 75 (T): CA 60.700 61.623 -0.923 RESID 75 (T): CB 71.700 70.390 1.310 RESID 75 (T): H 8.810 9.236 -0.426 RESID 76 (I): N 124.400 128.156 -3.756 RESID 76 (I): HA 4.800 5.122 -0.322 RESID 76 (I): C 175.300 175.407 -0.107 RESID 76 (I): CA 59.900 59.456 0.444 RESID 76 (I): CB 39.500 40.701 -1.201 RESID 76 (I): H 8.650 9.147 -0.497 RESID 77 (R): N 125.900 125.537 0.363 RESID 77 (R): HA 4.570 4.999 -0.429 RESID 77 (R): CA 55.100 54.535 0.565 RESID 77 (R): CB 32.500 32.019 0.481 RESID 77 (R): H 8.680 8.933 -0.253 RESID 78 (L): N 124.400 127.641 -3.241 RESID 78 (L): HA 4.320 5.004 -0.684 RESID 78 (L): C 177.000 175.541 1.459 RESID 78 (L): CA 55.200 53.549 1.651 RESID 78 (L): CB 42.200 45.505 -3.305 RESID 78 (L): H 8.500 9.099 -0.599 RESID 79 (E): N 121.300 128.080 -6.780 RESID 79 (E): HA 4.150 4.506 -0.356 RESID 79 (E): C 173.700 175.923 -2.223 RESID 79 (E): CA 55.400 56.322 -0.922 RESID 79 (E): CB 30.100 29.562 0.538 RESID 79 (E): H 8.310 8.782 -0.472 RESID 80 (H): N 125.300 123.310 1.990 RESID 80 (H): HA 4.580 5.700 -1.120 RESID 80 (H): CA 57.100 53.725 3.375 RESID 80 (H): CB 30.300 32.537 -2.237 RESID 80 (H): H 8.090 8.065 0.025 N HA C CA CB H RESID 2 (E): -0.375 -0.009 -0.433 -0.232 -1.050 -0.375 RESID 3 (M): 0.097 -0.168 -1.217 0.691 1.417 0.097 RESID 4 (D): -0.414 0.088 -0.189 -0.640 -1.282 -0.414 RESID 5 (I): 0.010 -0.334 -1.267 -0.034 1.128 0.010 RESID 6 (R): -0.100 0.058 0.269 -0.496 0.596 -0.100 RESID 7 (F): 0.094 0.612 -0.315 -1.337 0.980 0.094 RESID 8 (R): -0.652 -0.157 0.017 -0.576 0.069 -0.652 RESID 9 (G): 0.045 9999.999 -1.615 -0.482 9999.999 0.045 RESID 10 (D): -0.440 -0.117 -0.347 -0.777 -0.591 -0.440 RESID 11 (D): -0.394 0.082 -0.501 -1.192 0.025 -0.394 RESID 12 (L): -0.224 -0.576 0.325 -0.897 0.517 -0.224 RESID 13 (E): -0.169 -0.039 -0.741 -0.177 0.093 -0.169 RESID 14 (A): -0.518 -0.422 -0.474 -0.257 0.613 -0.518 RESID 15 (F): -0.028 -0.224 -1.022 -3.943 -1.078 -0.028 RESID 16 (E): -0.361 -0.094 0.297 -0.045 -0.169 -0.361 RESID 17 (K): -0.478 -0.077 0.426 0.676 0.722 -0.478 RESID 18 (A): 0.589 0.184 -0.574 0.120 -1.013 0.589 RESID 19 (L): 0.435 -0.271 -0.609 0.417 0.339 0.435 RESID 20 (K): -0.693 -0.013 0.890 0.335 0.112 -0.693 RESID 21 (E): -0.019 0.264 -0.854 -1.061 -0.233 -0.019 RESID 22 (M): 0.468 0.222 0.029 -1.394 -1.723 0.468 RESID 23 (I): 0.150 -0.104 -0.298 1.130 0.374 0.150 RESID 24 (R): -0.492 0.008 0.407 -0.090 0.193 -0.492 RESID 25 (Q): -0.018 -0.183 -1.172 -0.727 -0.623 -0.018 RESID 26 (A): -0.188 -0.634 -0.720 -0.984 -0.157 -0.188 RESID 27 (R): -0.271 -0.063 0.850 -0.858 -0.243 -0.271 RESID 28 (K): -0.066 -0.111 0.886 1.144 -0.669 -0.066 RESID 29 (F): -0.753 -0.078 -1.180 -0.911 -2.271 -0.753 RESID 30 (A): -0.894 -0.475 -0.312 1.259 -1.213 -0.894 RESID 31 (G): -0.150 9999.999 1.331 -1.024 9999.999 -0.150 RESID 32 (T): -0.156 -0.434 -0.643 0.333 -1.500 -0.156 RESID 33 (V): -0.569 0.052 0.076 0.002 0.036 -0.569 RESID 34 (T): -0.210 -0.657 9999.999 -0.465 1.187 -0.210 RESID 35 (Y): -0.296 -0.553 1.189 0.800 -0.623 -0.296 RESID 36 (T): 0.100 -0.655 9999.999 -0.153 0.073 0.100 RESID 37 (L): -0.187 -0.268 -0.589 0.859 -0.266 -0.187 RESID 38 (D): 0.052 0.036 9999.999 0.375 0.475 0.052 RESID 39 (G): -0.231 9999.999 -0.422 0.126 9999.999 -0.231 RESID 40 (N): 0.088 -0.127 -0.962 0.196 -0.840 0.088 RESID 41 (D): 0.075 0.218 -1.561 0.649 0.872 0.075 RESID 42 (L): -0.749 -0.244 -1.260 -0.610 -0.966 -0.749 RESID 43 (E): 0.076 0.494 -0.396 -1.509 1.763 0.076 RESID 44 (I): 0.359 -0.320 -0.696 -0.026 2.025 0.359 RESID 45 (R): -0.453 0.007 0.815 0.462 -1.068 -0.453 RESID 46 (I): -0.059 0.272 0.827 0.081 1.067 -0.059 RESID 47 (T): -0.166 0.144 -1.242 -0.705 0.821 -0.166 RESID 48 (G): -0.392 9999.999 0.072 0.900 9999.999 -0.392 RESID 49 (V): -0.049 0.237 9999.999 -2.661 0.936 -0.049 RESID 50 (P): 9999.999 -0.037 0.264 -0.171 -0.579 9999.999 RESID 51 (E): -0.226 0.082 0.305 -0.039 -0.293 -0.226 RESID 52 (Q): 0.696 0.028 -0.328 0.346 -0.846 0.696 RESID 53 (V): -0.489 0.471 -1.388 -3.926 0.346 -0.489 RESID 54 (R): -0.711 -0.269 -1.233 0.618 -0.236 -0.711 RESID 55 (K): 0.432 -0.097 -2.587 0.450 -0.201 0.432 RESID 56 (E): -0.326 -0.036 9999.999 0.260 -0.987 -0.326 RESID 57 (L): -0.306 -0.013 -0.275 0.061 0.173 -0.306 RESID 58 (A): -0.579 -0.355 -0.447 -0.344 -1.168 -0.579 RESID 59 (K): -0.109 0.086 1.992 -0.205 -0.085 -0.109 RESID 60 (E): -0.157 0.268 -0.205 -1.378 -0.492 -0.157 RESID 61 (A): 0.143 -0.201 -0.957 1.006 -1.339 0.143 RESID 62 (E): 0.393 0.000 0.100 -0.467 -0.180 0.393 RESID 63 (R): 0.946 -0.079 0.094 0.607 -0.071 0.946 RESID 64 (L): 0.007 -0.504 -1.299 -0.687 0.583 0.007 RESID 65 (A): -0.445 -0.194 -0.223 -0.546 -0.702 -0.445 RESID 66 (K): -0.504 0.220 -0.596 -0.869 -0.051 -0.504 RESID 67 (E): -0.133 -0.263 1.169 1.028 1.585 -0.133 RESID 68 (F): 0.052 0.238 -0.049 -1.631 -0.148 0.052 RESID 69 (N): 0.129 0.206 9999.999 -0.298 0.261 0.129 RESID 70 (I): 0.812 0.055 9999.999 0.842 -1.694 0.812 RESID 71 (T): -0.546 0.130 -0.058 -0.899 1.238 -0.546 RESID 72 (V): -0.010 0.418 -0.908 -0.532 1.514 -0.010 RESID 73 (T): -0.589 -0.677 9999.999 -0.070 1.075 -0.589 RESID 74 (Y): -0.140 -0.472 9999.999 0.722 -0.407 -0.140 RESID 75 (T): -0.426 -0.535 9999.999 -0.923 1.310 -0.426 RESID 76 (I): -0.497 -0.322 -0.107 0.444 -1.201 -0.497 RESID 77 (R): -0.253 -0.429 9999.999 0.565 0.481 -0.253 RESID 78 (L): -0.599 -0.684 1.459 1.651 -3.305 -0.599 RESID 79 (E): -0.472 -0.356 -2.223 -0.922 0.538 -0.472 RESID 80 (H): 0.025 -1.120 9999.999 3.375 -2.237 0.025 Std.dev. of prediction error for N: 2.44119 ppm Average of prediction error for N: 0.861 (> 3*2.44119/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.59044 ppm Std.dev. of prediction error for HA: 0.319873 ppm Average of prediction error for HA: 0.115406 (> 3*0.319873/sqrt(n) ) RMS(OBS, PRED) for HA (n=83): 0.340293 ppm RMS(OBS, PRED) for C (n=67): 0.918152 ppm RMS(OBS, PRED) for CA (n=79): 1.08368 ppm RMS(OBS, PRED) for CB (n=75): 1.01747 ppm Std.dev. of prediction error for H: 0.369506 ppm Average of prediction error for H: 0.159748 (> 3*0.369506/sqrt(n) ) RMS(OBS, PRED) for H (n=78): 0.402971 ppm ############################################################################ For conformer 13: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.003 -3.903 RESID 2 (E): HA 5.260 5.028 0.232 RESID 2 (E): C 174.300 174.726 -0.426 RESID 2 (E): CA 54.300 54.705 -0.405 RESID 2 (E): CB 32.400 33.934 -1.534 RESID 2 (E): H 8.720 8.978 -0.258 RESID 3 (M): N 122.600 120.411 2.189 RESID 3 (M): HA 5.120 5.103 0.017 RESID 3 (M): C 172.600 174.257 -1.657 RESID 3 (M): CA 54.600 54.477 0.123 RESID 3 (M): CB 37.000 35.971 1.029 RESID 3 (M): H 8.990 8.668 0.322 RESID 4 (D): N 126.300 125.600 0.700 RESID 4 (D): HA 5.650 5.040 0.610 RESID 4 (D): C 175.000 175.290 -0.290 RESID 4 (D): CA 52.600 54.424 -1.824 RESID 4 (D): CB 41.800 41.554 0.246 RESID 4 (D): H 8.810 8.943 -0.133 RESID 5 (I): N 124.600 124.504 0.096 RESID 5 (I): HA 4.470 4.609 -0.139 RESID 5 (I): C 173.600 174.604 -1.004 RESID 5 (I): CA 60.500 60.536 -0.036 RESID 5 (I): CB 41.100 40.581 0.519 RESID 5 (I): H 9.520 8.745 0.775 RESID 6 (R): N 127.500 126.827 0.673 RESID 6 (R): HA 5.410 5.307 0.103 RESID 6 (R): C 175.300 174.928 0.372 RESID 6 (R): CA 54.400 54.635 -0.235 RESID 6 (R): CB 32.500 32.263 0.237 RESID 6 (R): H 8.970 8.974 -0.004 RESID 7 (F): N 125.400 122.660 2.740 RESID 7 (F): HA 5.720 5.388 0.332 RESID 7 (F): C 174.800 175.019 -0.219 RESID 7 (F): CA 56.000 56.574 -0.574 RESID 7 (F): CB 42.300 42.151 0.149 RESID 7 (F): H 9.530 8.937 0.593 RESID 8 (R): N 121.100 121.895 -0.795 RESID 8 (R): HA 5.700 5.118 0.582 RESID 8 (R): C 175.400 175.454 -0.054 RESID 8 (R): CA 54.500 54.976 -0.476 RESID 8 (R): CB 33.800 33.474 0.326 RESID 8 (R): H 8.770 9.373 -0.603 RESID 9 (G): N 111.500 112.792 -1.292 RESID 9 (G): C 171.200 173.502 -2.302 RESID 9 (G): CA 45.200 45.042 0.158 RESID 9 (G): H 8.630 8.776 -0.146 RESID 10 (D): N 117.300 118.690 -1.390 RESID 10 (D): HA 4.710 4.599 0.111 RESID 10 (D): C 175.300 175.507 -0.207 RESID 10 (D): CA 53.400 54.493 -1.093 RESID 10 (D): CB 41.400 41.361 0.039 RESID 10 (D): H 8.230 8.864 -0.634 RESID 11 (D): N 119.000 120.999 -1.999 RESID 11 (D): HA 4.690 4.653 0.037 RESID 11 (D): C 175.500 175.812 -0.312 RESID 11 (D): CA 52.600 54.297 -1.697 RESID 11 (D): CB 41.500 42.178 -0.678 RESID 11 (D): H 7.400 7.658 -0.258 RESID 12 (L): N 125.800 126.817 -1.017 RESID 12 (L): HA 3.850 4.068 -0.218 RESID 12 (L): C 179.100 178.791 0.309 RESID 12 (L): CA 57.800 57.495 0.305 RESID 12 (L): CB 41.700 42.203 -0.503 RESID 12 (L): H 8.520 8.808 -0.288 RESID 13 (E): N 119.800 118.000 1.800 RESID 13 (E): HA 3.980 4.021 -0.041 RESID 13 (E): C 178.600 179.208 -0.608 RESID 13 (E): CA 59.300 59.344 -0.044 RESID 13 (E): CB 29.100 28.641 0.459 RESID 13 (E): H 8.140 7.996 0.144 RESID 14 (A): N 122.200 122.688 -0.488 RESID 14 (A): HA 3.380 3.025 0.355 RESID 14 (A): C 179.300 179.195 0.105 RESID 14 (A): CA 54.400 54.230 0.170 RESID 14 (A): CB 18.700 17.419 1.281 RESID 14 (A): H 7.460 7.827 -0.367 RESID 15 (F): N 115.400 119.946 -4.546 RESID 15 (F): HA 3.850 3.996 -0.146 RESID 15 (F): C 177.000 177.115 -0.115 RESID 15 (F): CA 57.700 60.941 -3.241 RESID 15 (F): CB 37.500 39.321 -1.821 RESID 15 (F): H 7.380 7.604 -0.224 RESID 16 (E): N 118.800 118.995 -0.195 RESID 16 (E): HA 3.660 3.645 0.015 RESID 16 (E): C 178.700 178.585 0.115 RESID 16 (E): CA 59.800 59.372 0.428 RESID 16 (E): CB 29.100 29.301 -0.201 RESID 16 (E): H 7.990 8.005 -0.015 RESID 17 (K): N 118.200 119.620 -1.420 RESID 17 (K): HA 3.780 3.946 -0.166 RESID 17 (K): C 179.000 178.879 0.121 RESID 17 (K): CA 59.600 59.356 0.244 RESID 17 (K): CB 32.400 32.332 0.068 RESID 17 (K): H 7.550 7.968 -0.418 RESID 18 (A): N 122.400 121.748 0.652 RESID 18 (A): HA 3.890 3.863 0.027 RESID 18 (A): C 178.900 179.676 -0.776 RESID 18 (A): CA 54.800 54.836 -0.036 RESID 18 (A): CB 17.100 17.342 -0.242 RESID 18 (A): H 8.060 7.489 0.571 RESID 19 (L): N 118.700 119.190 -0.490 RESID 19 (L): HA 3.690 3.862 -0.172 RESID 19 (L): C 177.700 178.204 -0.504 RESID 19 (L): CA 57.900 57.391 0.509 RESID 19 (L): CB 41.700 41.206 0.494 RESID 19 (L): H 8.280 7.313 0.967 RESID 20 (K): N 116.600 118.078 -1.478 RESID 20 (K): HA 3.780 3.802 -0.022 RESID 20 (K): C 179.700 178.626 1.074 RESID 20 (K): CA 60.000 59.516 0.484 RESID 20 (K): CB 32.400 32.151 0.249 RESID 20 (K): H 7.760 8.130 -0.370 RESID 21 (E): N 118.700 119.170 -0.470 RESID 21 (E): HA 4.300 4.027 0.273 RESID 21 (E): C 178.500 179.461 -0.961 RESID 21 (E): CA 58.400 59.436 -1.036 RESID 21 (E): CB 29.100 29.443 -0.343 RESID 21 (E): H 7.750 8.171 -0.421 RESID 22 (M): N 119.100 119.419 -0.319 RESID 22 (M): HA 4.390 4.198 0.192 RESID 22 (M): C 178.800 179.163 -0.363 RESID 22 (M): CA 57.300 58.882 -1.582 RESID 22 (M): CB 31.200 33.041 -1.841 RESID 22 (M): H 8.300 7.874 0.426 RESID 23 (I): N 120.200 119.639 0.561 RESID 23 (I): HA 3.550 3.665 -0.115 RESID 23 (I): C 177.600 177.679 -0.079 RESID 23 (I): CA 66.100 64.534 1.566 RESID 23 (I): CB 37.700 37.141 0.559 RESID 23 (I): H 8.460 7.755 0.705 RESID 24 (R): N 120.200 120.605 -0.405 RESID 24 (R): HA 3.890 3.919 -0.029 RESID 24 (R): C 179.400 179.033 0.367 RESID 24 (R): CA 59.900 59.921 -0.021 RESID 24 (R): CB 30.200 30.014 0.186 RESID 24 (R): H 7.720 8.405 -0.685 RESID 25 (Q): N 117.100 118.610 -1.510 RESID 25 (Q): HA 3.930 4.056 -0.126 RESID 25 (Q): C 177.600 179.021 -1.421 RESID 25 (Q): CA 58.000 58.783 -0.783 RESID 25 (Q): CB 27.800 28.380 -0.580 RESID 25 (Q): H 8.190 8.337 -0.147 RESID 26 (A): N 120.300 122.610 -2.310 RESID 26 (A): HA 3.690 4.260 -0.570 RESID 26 (A): C 179.400 180.043 -0.643 RESID 26 (A): CA 54.200 55.112 -0.912 RESID 26 (A): CB 18.300 18.531 -0.231 RESID 26 (A): H 8.240 8.344 -0.104 RESID 27 (R): N 117.500 117.946 -0.446 RESID 27 (R): HA 4.070 4.115 -0.045 RESID 27 (R): C 178.900 179.052 -0.152 RESID 27 (R): CA 58.500 59.463 -0.963 RESID 27 (R): CB 29.700 29.952 -0.252 RESID 27 (R): H 8.080 8.046 0.034 RESID 28 (K): N 119.100 117.681 1.419 RESID 28 (K): HA 4.000 4.001 -0.001 RESID 28 (K): C 176.900 175.605 1.295 RESID 28 (K): CA 58.600 58.217 0.383 RESID 28 (K): CB 32.100 32.683 -0.583 RESID 28 (K): H 7.520 7.613 -0.093 RESID 29 (F): N 114.500 116.552 -2.052 RESID 29 (F): HA 4.930 5.067 -0.137 RESID 29 (F): C 173.600 174.800 -1.200 RESID 29 (F): CA 55.800 56.811 -1.011 RESID 29 (F): CB 39.000 42.683 -3.683 RESID 29 (F): H 7.010 7.784 -0.774 RESID 30 (A): N 121.600 123.420 -1.820 RESID 30 (A): HA 4.130 4.692 -0.562 RESID 30 (A): C 176.700 176.683 0.017 RESID 30 (A): CA 52.900 50.890 2.010 RESID 30 (A): CB 17.000 19.363 -2.363 RESID 30 (A): H 7.830 8.818 -0.988 RESID 31 (G): N 105.400 109.189 -3.789 RESID 31 (G): C 173.100 171.632 1.468 RESID 31 (G): CA 45.100 45.231 -0.131 RESID 31 (G): H 7.950 8.546 -0.596 RESID 32 (T): N 115.700 115.701 -0.001 RESID 32 (T): HA 4.580 4.870 -0.290 RESID 32 (T): C 173.100 174.195 -1.095 RESID 32 (T): CA 61.900 62.588 -0.688 RESID 32 (T): CB 70.500 69.602 0.898 RESID 32 (T): H 8.220 8.531 -0.311 RESID 33 (V): N 125.300 127.850 -2.550 RESID 33 (V): HA 5.150 4.899 0.251 RESID 33 (V): C 175.300 174.764 0.536 RESID 33 (V): CA 60.800 60.519 0.281 RESID 33 (V): CB 34.300 33.626 0.674 RESID 33 (V): H 8.610 8.980 -0.370 RESID 34 (T): N 120.200 121.182 -0.982 RESID 34 (T): HA 4.670 5.223 -0.553 RESID 34 (T): CA 60.200 59.593 0.607 RESID 34 (T): CB 71.600 72.063 -0.463 RESID 34 (T): H 8.890 8.886 0.004 RESID 35 (Y): N 118.100 119.875 -1.775 RESID 35 (Y): HA 5.720 5.614 0.106 RESID 35 (Y): C 174.400 172.582 1.818 RESID 35 (Y): CA 56.200 56.221 -0.021 RESID 35 (Y): CB 41.800 41.564 0.236 RESID 35 (Y): H 8.360 8.773 -0.413 RESID 36 (T): N 115.200 115.291 -0.091 RESID 36 (T): HA 4.400 5.013 -0.613 RESID 36 (T): CA 60.200 59.955 0.245 RESID 36 (T): CB 71.800 71.727 0.073 RESID 36 (T): H 9.020 9.054 -0.034 RESID 37 (L): N 129.300 128.571 0.729 RESID 37 (L): HA 5.020 4.834 0.186 RESID 37 (L): C 174.900 175.557 -0.657 RESID 37 (L): CA 54.400 54.302 0.098 RESID 37 (L): CB 43.800 43.416 0.384 RESID 37 (L): H 8.850 8.853 -0.003 RESID 38 (D): N 127.200 124.593 2.607 RESID 38 (D): HA 4.850 4.910 -0.060 RESID 38 (D): CA 53.000 52.719 0.281 RESID 38 (D): CB 42.300 42.120 0.180 RESID 38 (D): H 8.740 8.859 -0.119 RESID 39 (G): N 114.000 116.325 -2.325 RESID 39 (G): C 174.000 174.588 -0.588 RESID 39 (G): CA 47.400 47.298 0.102 RESID 39 (G): H 8.700 8.994 -0.294 RESID 40 (N): N 124.400 124.321 0.079 RESID 40 (N): HA 5.070 4.781 0.289 RESID 40 (N): C 173.100 174.069 -0.969 RESID 40 (N): CA 53.200 52.748 0.452 RESID 40 (N): CB 39.300 39.666 -0.366 RESID 40 (N): H 8.740 8.319 0.421 RESID 41 (D): N 118.500 117.567 0.933 RESID 41 (D): HA 5.410 5.389 0.021 RESID 41 (D): C 173.600 173.802 -0.202 RESID 41 (D): CA 53.700 52.252 1.448 RESID 41 (D): CB 43.800 44.405 -0.605 RESID 41 (D): H 7.980 7.934 0.046 RESID 42 (L): N 125.100 124.040 1.060 RESID 42 (L): HA 4.960 5.301 -0.341 RESID 42 (L): C 173.600 174.927 -1.327 RESID 42 (L): CA 53.400 53.607 -0.207 RESID 42 (L): CB 43.700 45.638 -1.938 RESID 42 (L): H 8.520 9.339 -0.819 RESID 43 (E): N 127.800 128.269 -0.469 RESID 43 (E): HA 5.280 4.935 0.345 RESID 43 (E): C 174.900 175.250 -0.350 RESID 43 (E): CA 54.500 55.260 -0.760 RESID 43 (E): CB 32.000 31.130 0.870 RESID 43 (E): H 8.990 9.271 -0.281 RESID 44 (I): N 126.300 128.068 -1.768 RESID 44 (I): HA 4.760 4.999 -0.239 RESID 44 (I): C 173.800 174.477 -0.677 RESID 44 (I): CA 60.000 59.888 0.112 RESID 44 (I): CB 41.200 40.543 0.657 RESID 44 (I): H 9.590 9.298 0.292 RESID 45 (R): N 127.800 127.392 0.408 RESID 45 (R): HA 5.250 5.197 0.053 RESID 45 (R): C 175.300 174.479 0.821 RESID 45 (R): CA 55.000 54.440 0.560 RESID 45 (R): CB 31.700 33.395 -1.695 RESID 45 (R): H 9.130 9.280 -0.150 RESID 46 (I): N 125.800 127.489 -1.689 RESID 46 (I): HA 5.150 4.908 0.242 RESID 46 (I): C 175.600 174.869 0.731 RESID 46 (I): CA 60.100 60.239 -0.139 RESID 46 (I): CB 39.900 39.576 0.324 RESID 46 (I): H 9.180 8.796 0.384 RESID 47 (T): N 118.800 121.829 -3.029 RESID 47 (T): HA 5.010 4.798 0.212 RESID 47 (T): C 174.300 174.953 -0.653 RESID 47 (T): CA 60.100 60.919 -0.819 RESID 47 (T): CB 70.900 71.529 -0.629 RESID 47 (T): H 9.020 8.935 0.085 RESID 48 (G): N 109.000 114.425 -5.425 RESID 48 (G): C 174.700 173.658 1.042 RESID 48 (G): CA 46.200 46.039 0.161 RESID 48 (G): H 8.350 8.133 0.217 RESID 49 (V): N 114.200 113.274 0.926 RESID 49 (V): HA 4.260 4.531 -0.271 RESID 49 (V): CA 58.200 57.839 0.361 RESID 49 (V): CB 32.500 34.292 -1.792 RESID 49 (V): H 7.760 7.510 0.250 RESID 50 (P): HA 4.580 4.710 -0.130 RESID 50 (P): C 177.200 176.977 0.223 RESID 50 (P): CA 61.800 61.640 0.160 RESID 50 (P): CB 32.500 32.896 -0.396 RESID 51 (E): N 123.400 122.358 1.042 RESID 51 (E): HA 4.000 3.913 0.087 RESID 51 (E): C 178.500 178.357 0.143 RESID 51 (E): CA 59.500 59.599 -0.099 RESID 51 (E): CB 29.300 29.308 -0.008 RESID 51 (E): H 8.890 9.046 -0.156 RESID 52 (Q): N 115.200 116.318 -1.118 RESID 52 (Q): HA 4.100 4.110 -0.010 RESID 52 (Q): C 177.300 176.473 0.827 RESID 52 (Q): CA 58.600 58.097 0.503 RESID 52 (Q): CB 27.700 27.596 0.104 RESID 52 (Q): H 8.910 8.733 0.177 RESID 53 (V): N 114.900 118.701 -3.801 RESID 53 (V): HA 4.120 4.232 -0.112 RESID 53 (V): C 176.100 176.519 -0.419 RESID 53 (V): CA 62.100 62.303 -0.203 RESID 53 (V): CB 31.900 32.406 -0.506 RESID 53 (V): H 7.080 7.268 -0.188 RESID 54 (R): N 121.500 123.870 -2.370 RESID 54 (R): HA 3.620 3.868 -0.248 RESID 54 (R): C 177.100 178.659 -1.559 RESID 54 (R): CA 60.400 59.699 0.701 RESID 54 (R): CB 29.700 30.127 -0.427 RESID 54 (R): H 7.510 7.985 -0.475 RESID 55 (K): N 116.800 117.792 -0.992 RESID 55 (K): HA 3.890 4.067 -0.177 RESID 55 (K): C 176.000 179.206 -3.206 RESID 55 (K): CA 59.600 59.387 0.213 RESID 55 (K): CB 31.800 32.064 -0.264 RESID 55 (K): H 8.170 8.059 0.111 RESID 56 (E): N 120.200 120.471 -0.271 RESID 56 (E): HA 4.050 4.091 -0.041 RESID 56 (E): CA 59.100 58.892 0.208 RESID 56 (E): CB 29.200 29.455 -0.255 RESID 56 (E): H 7.600 8.077 -0.477 RESID 57 (L): N 120.200 119.357 0.843 RESID 57 (L): HA 3.970 3.970 0.000 RESID 57 (L): C 178.300 178.906 -0.606 RESID 57 (L): CA 57.700 57.887 -0.187 RESID 57 (L): CB 42.000 41.270 0.730 RESID 57 (L): H 7.980 8.247 -0.267 RESID 58 (A): N 120.600 121.944 -1.344 RESID 58 (A): HA 3.400 3.764 -0.364 RESID 58 (A): C 178.600 179.425 -0.825 RESID 58 (A): CA 55.200 55.378 -0.178 RESID 58 (A): CB 17.600 18.553 -0.953 RESID 58 (A): H 7.820 8.093 -0.273 RESID 59 (K): N 116.600 117.860 -1.260 RESID 59 (K): HA 3.990 4.236 -0.246 RESID 59 (K): C 179.900 178.452 1.448 RESID 59 (K): CA 59.400 59.071 0.329 RESID 59 (K): CB 32.000 31.728 0.272 RESID 59 (K): H 7.630 7.575 0.055 RESID 60 (E): N 120.700 119.052 1.648 RESID 60 (E): HA 4.390 4.055 0.335 RESID 60 (E): C 178.100 178.564 -0.464 RESID 60 (E): CA 58.100 59.300 -1.200 RESID 60 (E): CB 28.800 29.242 -0.442 RESID 60 (E): H 7.950 8.294 -0.344 RESID 61 (A): N 122.400 121.976 0.424 RESID 61 (A): HA 4.160 4.155 0.005 RESID 61 (A): C 179.100 179.986 -0.886 RESID 61 (A): CA 56.000 54.776 1.224 RESID 61 (A): CB 17.300 18.317 -1.017 RESID 61 (A): H 8.300 8.180 0.120 RESID 62 (E): N 115.600 117.666 -2.066 RESID 62 (E): HA 4.040 3.994 0.046 RESID 62 (E): C 179.200 179.130 0.070 RESID 62 (E): CA 59.200 59.577 -0.377 RESID 62 (E): CB 29.300 29.629 -0.329 RESID 62 (E): H 8.100 8.091 0.009 RESID 63 (R): N 122.800 120.655 2.145 RESID 63 (R): HA 4.040 4.073 -0.033 RESID 63 (R): C 179.100 179.010 0.090 RESID 63 (R): CA 59.600 58.892 0.708 RESID 63 (R): CB 29.800 29.850 -0.050 RESID 63 (R): H 8.250 7.413 0.837 RESID 64 (L): N 120.800 119.973 0.827 RESID 64 (L): HA 3.870 4.112 -0.242 RESID 64 (L): C 178.200 179.344 -1.144 RESID 64 (L): CA 57.500 57.999 -0.499 RESID 64 (L): CB 42.300 41.591 0.709 RESID 64 (L): H 8.460 8.121 0.339 RESID 65 (A): N 120.200 122.181 -1.981 RESID 65 (A): HA 4.050 4.242 -0.192 RESID 65 (A): C 179.500 180.134 -0.634 RESID 65 (A): CA 55.200 55.657 -0.457 RESID 65 (A): CB 17.900 18.660 -0.760 RESID 65 (A): H 8.190 7.960 0.230 RESID 66 (K): N 116.500 117.547 -1.047 RESID 66 (K): HA 4.190 4.042 0.148 RESID 66 (K): C 178.800 179.267 -0.467 RESID 66 (K): CA 58.900 59.209 -0.309 RESID 66 (K): CB 32.300 31.993 0.307 RESID 66 (K): H 7.700 8.596 -0.896 RESID 67 (E): N 120.200 119.808 0.392 RESID 67 (E): HA 3.840 3.958 -0.118 RESID 67 (E): C 178.000 178.051 -0.051 RESID 67 (E): CA 59.100 59.356 -0.256 RESID 67 (E): CB 29.300 29.475 -0.175 RESID 67 (E): H 8.270 8.051 0.219 RESID 68 (F): N 113.400 114.414 -1.014 RESID 68 (F): HA 4.760 4.523 0.237 RESID 68 (F): C 174.400 174.627 -0.227 RESID 68 (F): CA 56.300 57.975 -1.675 RESID 68 (F): CB 39.400 39.505 -0.105 RESID 68 (F): H 7.800 7.839 -0.039 RESID 69 (N): N 118.200 113.734 4.466 RESID 69 (N): HA 4.510 4.376 0.134 RESID 69 (N): CA 54.200 54.542 -0.342 RESID 69 (N): CB 37.000 37.227 -0.227 RESID 69 (N): H 7.950 7.918 0.032 RESID 70 (I): N 113.900 115.700 -1.800 RESID 70 (I): HA 4.950 4.381 0.569 RESID 70 (I): CA 59.800 59.704 0.096 RESID 70 (I): CB 40.000 39.395 0.605 RESID 70 (I): H 8.480 7.938 0.542 RESID 71 (T): N 113.600 119.019 -5.419 RESID 71 (T): HA 4.820 4.834 -0.014 RESID 71 (T): C 173.500 173.875 -0.375 RESID 71 (T): CA 61.500 62.451 -0.951 RESID 71 (T): CB 71.200 70.465 0.735 RESID 71 (T): H 8.520 8.851 -0.331 RESID 72 (V): N 122.600 123.459 -0.859 RESID 72 (V): HA 5.330 5.146 0.184 RESID 72 (V): C 173.200 173.828 -0.628 RESID 72 (V): CA 59.200 60.439 -1.239 RESID 72 (V): CB 35.800 35.462 0.338 RESID 72 (V): H 8.720 8.713 0.007 RESID 73 (T): N 119.300 121.039 -1.739 RESID 73 (T): HA 4.410 5.407 -0.997 RESID 73 (T): CA 60.100 60.410 -0.310 RESID 73 (T): CB 71.800 70.802 0.998 RESID 73 (T): H 8.430 8.972 -0.542 RESID 74 (Y): N 118.100 119.448 -1.348 RESID 74 (Y): HA 5.530 6.274 -0.744 RESID 74 (Y): CA 55.900 55.149 0.751 RESID 74 (Y): CB 41.600 42.042 -0.442 RESID 74 (Y): H 8.120 8.569 -0.449 RESID 75 (T): N 115.000 116.121 -1.121 RESID 75 (T): HA 4.590 5.062 -0.472 RESID 75 (T): CA 60.700 61.238 -0.538 RESID 75 (T): CB 71.700 72.705 -1.005 RESID 75 (T): H 8.810 8.887 -0.077 RESID 76 (I): N 124.400 125.480 -1.080 RESID 76 (I): HA 4.800 4.630 0.170 RESID 76 (I): C 175.300 174.968 0.332 RESID 76 (I): CA 59.900 60.192 -0.292 RESID 76 (I): CB 39.500 38.741 0.759 RESID 76 (I): H 8.650 9.025 -0.375 RESID 77 (R): N 125.900 127.878 -1.978 RESID 77 (R): HA 4.570 4.707 -0.137 RESID 77 (R): CA 55.100 55.914 -0.814 RESID 77 (R): CB 32.500 30.823 1.677 RESID 77 (R): H 8.680 8.978 -0.298 RESID 78 (L): N 124.400 125.991 -1.591 RESID 78 (L): HA 4.320 4.881 -0.561 RESID 78 (L): C 177.000 175.903 1.097 RESID 78 (L): CA 55.200 53.416 1.784 RESID 78 (L): CB 42.200 43.694 -1.494 RESID 78 (L): H 8.500 8.919 -0.419 RESID 79 (E): N 121.300 121.261 0.039 RESID 79 (E): HA 4.150 4.424 -0.274 RESID 79 (E): C 173.700 176.969 -3.269 RESID 79 (E): CA 55.400 56.653 -1.253 RESID 79 (E): CB 30.100 30.558 -0.458 RESID 79 (E): H 8.310 8.602 -0.292 RESID 80 (H): N 125.300 123.178 2.122 RESID 80 (H): HA 4.580 4.568 0.012 RESID 80 (H): CA 57.100 55.375 1.725 RESID 80 (H): CB 30.300 28.893 1.407 RESID 80 (H): H 8.090 8.608 -0.518 N HA C CA CB H RESID 2 (E): -0.258 0.232 -0.426 -0.405 -1.534 -0.258 RESID 3 (M): 0.322 0.017 -1.657 0.123 1.029 0.322 RESID 4 (D): -0.133 0.610 -0.290 -1.824 0.246 -0.133 RESID 5 (I): 0.775 -0.139 -1.004 -0.036 0.519 0.775 RESID 6 (R): -0.004 0.103 0.372 -0.235 0.237 -0.004 RESID 7 (F): 0.593 0.332 -0.219 -0.574 0.149 0.593 RESID 8 (R): -0.603 0.582 -0.054 -0.476 0.326 -0.603 RESID 9 (G): -0.146 9999.999 -2.302 0.158 9999.999 -0.146 RESID 10 (D): -0.634 0.111 -0.207 -1.093 0.039 -0.634 RESID 11 (D): -0.258 0.037 -0.312 -1.697 -0.678 -0.258 RESID 12 (L): -0.288 -0.218 0.309 0.305 -0.503 -0.288 RESID 13 (E): 0.144 -0.041 -0.608 -0.044 0.459 0.144 RESID 14 (A): -0.367 0.355 0.105 0.170 1.281 -0.367 RESID 15 (F): -0.224 -0.146 -0.115 -3.241 -1.821 -0.224 RESID 16 (E): -0.015 0.015 0.115 0.428 -0.201 -0.015 RESID 17 (K): -0.418 -0.166 0.121 0.244 0.068 -0.418 RESID 18 (A): 0.571 0.027 -0.776 -0.036 -0.242 0.571 RESID 19 (L): 0.967 -0.172 -0.504 0.509 0.494 0.967 RESID 20 (K): -0.370 -0.022 1.074 0.484 0.249 -0.370 RESID 21 (E): -0.421 0.273 -0.961 -1.036 -0.343 -0.421 RESID 22 (M): 0.426 0.192 -0.363 -1.582 -1.841 0.426 RESID 23 (I): 0.705 -0.115 -0.079 1.566 0.559 0.705 RESID 24 (R): -0.685 -0.029 0.367 -0.021 0.186 -0.685 RESID 25 (Q): -0.147 -0.126 -1.421 -0.783 -0.580 -0.147 RESID 26 (A): -0.104 -0.570 -0.643 -0.912 -0.231 -0.104 RESID 27 (R): 0.034 -0.045 -0.152 -0.963 -0.252 0.034 RESID 28 (K): -0.093 -0.001 1.295 0.383 -0.583 -0.093 RESID 29 (F): -0.774 -0.137 -1.200 -1.011 -3.683 -0.774 RESID 30 (A): -0.988 -0.562 0.017 2.010 -2.363 -0.988 RESID 31 (G): -0.596 9999.999 1.468 -0.131 9999.999 -0.596 RESID 32 (T): -0.311 -0.290 -1.095 -0.688 0.898 -0.311 RESID 33 (V): -0.370 0.251 0.536 0.281 0.674 -0.370 RESID 34 (T): 0.004 -0.553 9999.999 0.607 -0.463 0.004 RESID 35 (Y): -0.413 0.106 1.818 -0.021 0.236 -0.413 RESID 36 (T): -0.034 -0.613 9999.999 0.245 0.073 -0.034 RESID 37 (L): -0.003 0.186 -0.657 0.098 0.384 -0.003 RESID 38 (D): -0.119 -0.060 9999.999 0.281 0.180 -0.119 RESID 39 (G): -0.294 9999.999 -0.588 0.102 9999.999 -0.294 RESID 40 (N): 0.421 0.289 -0.969 0.452 -0.366 0.421 RESID 41 (D): 0.046 0.021 -0.202 1.448 -0.605 0.046 RESID 42 (L): -0.819 -0.341 -1.327 -0.207 -1.938 -0.819 RESID 43 (E): -0.281 0.345 -0.350 -0.760 0.870 -0.281 RESID 44 (I): 0.292 -0.239 -0.677 0.112 0.657 0.292 RESID 45 (R): -0.150 0.053 0.821 0.560 -1.695 -0.150 RESID 46 (I): 0.384 0.242 0.731 -0.139 0.324 0.384 RESID 47 (T): 0.085 0.212 -0.653 -0.819 -0.629 0.085 RESID 48 (G): 0.217 9999.999 1.042 0.161 9999.999 0.217 RESID 49 (V): 0.250 -0.271 9999.999 0.361 -1.792 0.250 RESID 50 (P): 9999.999 -0.130 0.223 0.160 -0.396 9999.999 RESID 51 (E): -0.156 0.087 0.143 -0.099 -0.008 -0.156 RESID 52 (Q): 0.177 -0.010 0.827 0.503 0.104 0.177 RESID 53 (V): -0.188 -0.112 -0.419 -0.203 -0.506 -0.188 RESID 54 (R): -0.475 -0.248 -1.559 0.701 -0.427 -0.475 RESID 55 (K): 0.111 -0.177 -3.206 0.213 -0.264 0.111 RESID 56 (E): -0.477 -0.041 9999.999 0.208 -0.255 -0.477 RESID 57 (L): -0.267 0.000 -0.606 -0.187 0.730 -0.267 RESID 58 (A): -0.273 -0.364 -0.825 -0.178 -0.953 -0.273 RESID 59 (K): 0.055 -0.246 1.448 0.329 0.272 0.055 RESID 60 (E): -0.344 0.335 -0.464 -1.200 -0.442 -0.344 RESID 61 (A): 0.120 0.005 -0.886 1.224 -1.017 0.120 RESID 62 (E): 0.009 0.046 0.070 -0.377 -0.329 0.009 RESID 63 (R): 0.837 -0.033 0.090 0.708 -0.050 0.837 RESID 64 (L): 0.339 -0.242 -1.144 -0.499 0.709 0.339 RESID 65 (A): 0.230 -0.192 -0.634 -0.457 -0.760 0.230 RESID 66 (K): -0.896 0.148 -0.467 -0.309 0.307 -0.896 RESID 67 (E): 0.219 -0.118 -0.051 -0.256 -0.175 0.219 RESID 68 (F): -0.039 0.237 -0.227 -1.675 -0.105 -0.039 RESID 69 (N): 0.032 0.134 9999.999 -0.342 -0.227 0.032 RESID 70 (I): 0.542 0.569 9999.999 0.096 0.605 0.542 RESID 71 (T): -0.331 -0.014 -0.375 -0.951 0.735 -0.331 RESID 72 (V): 0.007 0.184 -0.628 -1.239 0.338 0.007 RESID 73 (T): -0.542 -0.997 9999.999 -0.310 0.998 -0.542 RESID 74 (Y): -0.449 -0.744 9999.999 0.751 -0.442 -0.449 RESID 75 (T): -0.077 -0.472 9999.999 -0.538 -1.005 -0.077 RESID 76 (I): -0.375 0.170 0.332 -0.292 0.759 -0.375 RESID 77 (R): -0.298 -0.137 9999.999 -0.814 1.677 -0.298 RESID 78 (L): -0.419 -0.561 1.097 1.784 -1.494 -0.419 RESID 79 (E): -0.292 -0.274 -3.269 -1.253 -0.458 -0.292 RESID 80 (H): -0.518 0.012 9999.999 1.725 1.407 -0.518 Std.dev. of prediction error for N: 1.80023 ppm Average of prediction error for N: 0.704064 (> 3*1.80023/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 1.93468 ppm RMS(OBS, PRED) for HA (n=83): 0.308227 ppm RMS(OBS, PRED) for C (n=67): 0.99258 ppm RMS(OBS, PRED) for CA (n=79): 0.865741 ppm RMS(OBS, PRED) for CB (n=75): 0.927413 ppm RMS(OBS, PRED) for H (n=78): 0.413822 ppm ############################################################################ For conformer 14: Atom Original SPARTA Difference RESID 2 (E): N 121.100 127.881 -6.781 RESID 2 (E): HA 5.260 5.013 0.247 RESID 2 (E): C 174.300 174.749 -0.449 RESID 2 (E): CA 54.300 55.400 -1.100 RESID 2 (E): CB 32.400 32.338 0.062 RESID 2 (E): H 8.720 9.003 -0.283 RESID 3 (M): N 122.600 125.533 -2.933 RESID 3 (M): HA 5.120 5.163 -0.043 RESID 3 (M): C 172.600 173.588 -0.988 RESID 3 (M): CA 54.600 54.288 0.312 RESID 3 (M): CB 37.000 35.845 1.155 RESID 3 (M): H 8.990 9.006 -0.016 RESID 4 (D): N 126.300 128.294 -1.994 RESID 4 (D): HA 5.650 5.281 0.369 RESID 4 (D): C 175.000 174.896 0.104 RESID 4 (D): CA 52.600 52.890 -0.290 RESID 4 (D): CB 41.800 42.779 -0.979 RESID 4 (D): H 8.810 9.256 -0.446 RESID 5 (I): N 124.600 126.248 -1.648 RESID 5 (I): HA 4.470 4.983 -0.513 RESID 5 (I): C 173.600 175.373 -1.773 RESID 5 (I): CA 60.500 59.383 1.117 RESID 5 (I): CB 41.100 40.283 0.817 RESID 5 (I): H 9.520 9.251 0.269 RESID 6 (R): N 127.500 124.816 2.684 RESID 6 (R): HA 5.410 5.367 0.043 RESID 6 (R): C 175.300 174.858 0.442 RESID 6 (R): CA 54.400 54.456 -0.056 RESID 6 (R): CB 32.500 33.666 -1.166 RESID 6 (R): H 8.970 8.886 0.084 RESID 7 (F): N 125.400 122.816 2.584 RESID 7 (F): HA 5.720 5.071 0.649 RESID 7 (F): C 174.800 174.588 0.212 RESID 7 (F): CA 56.000 57.019 -1.019 RESID 7 (F): CB 42.300 40.956 1.344 RESID 7 (F): H 9.530 9.214 0.316 RESID 8 (R): N 121.100 125.131 -4.031 RESID 8 (R): HA 5.700 5.243 0.457 RESID 8 (R): C 175.400 175.557 -0.157 RESID 8 (R): CA 54.500 54.940 -0.440 RESID 8 (R): CB 33.800 31.966 1.834 RESID 8 (R): H 8.770 9.387 -0.617 RESID 9 (G): N 111.500 112.779 -1.279 RESID 9 (G): C 171.200 173.188 -1.988 RESID 9 (G): CA 45.200 45.794 -0.594 RESID 9 (G): H 8.630 8.588 0.042 RESID 10 (D): N 117.300 119.297 -1.997 RESID 10 (D): HA 4.710 4.673 0.037 RESID 10 (D): C 175.300 176.153 -0.853 RESID 10 (D): CA 53.400 53.909 -0.509 RESID 10 (D): CB 41.400 40.671 0.729 RESID 10 (D): H 8.230 8.713 -0.483 RESID 11 (D): N 119.000 121.598 -2.598 RESID 11 (D): HA 4.690 4.606 0.084 RESID 11 (D): C 175.500 176.092 -0.592 RESID 11 (D): CA 52.600 54.214 -1.614 RESID 11 (D): CB 41.500 41.115 0.385 RESID 11 (D): H 7.400 7.433 -0.033 RESID 12 (L): N 125.800 126.844 -1.044 RESID 12 (L): HA 3.850 4.091 -0.241 RESID 12 (L): C 179.100 177.750 1.350 RESID 12 (L): CA 57.800 58.395 -0.595 RESID 12 (L): CB 41.700 41.495 0.205 RESID 12 (L): H 8.520 8.877 -0.357 RESID 13 (E): N 119.800 118.896 0.904 RESID 13 (E): HA 3.980 4.000 -0.020 RESID 13 (E): C 178.600 178.444 0.156 RESID 13 (E): CA 59.300 59.790 -0.490 RESID 13 (E): CB 29.100 29.257 -0.157 RESID 13 (E): H 8.140 8.626 -0.486 RESID 14 (A): N 122.200 121.485 0.715 RESID 14 (A): HA 3.380 3.027 0.353 RESID 14 (A): C 179.300 179.068 0.232 RESID 14 (A): CA 54.400 54.282 0.118 RESID 14 (A): CB 18.700 17.452 1.248 RESID 14 (A): H 7.460 7.735 -0.275 RESID 15 (F): N 115.400 119.716 -4.316 RESID 15 (F): HA 3.850 3.952 -0.102 RESID 15 (F): C 177.000 177.269 -0.269 RESID 15 (F): CA 57.700 60.956 -3.256 RESID 15 (F): CB 37.500 39.289 -1.789 RESID 15 (F): H 7.380 7.973 -0.593 RESID 16 (E): N 118.800 117.793 1.007 RESID 16 (E): HA 3.660 3.476 0.184 RESID 16 (E): C 178.700 178.627 0.073 RESID 16 (E): CA 59.800 59.613 0.187 RESID 16 (E): CB 29.100 29.171 -0.071 RESID 16 (E): H 7.990 8.202 -0.212 RESID 17 (K): N 118.200 119.645 -1.445 RESID 17 (K): HA 3.780 3.971 -0.191 RESID 17 (K): C 179.000 178.739 0.261 RESID 17 (K): CA 59.600 59.431 0.169 RESID 17 (K): CB 32.400 32.472 -0.072 RESID 17 (K): H 7.550 7.969 -0.419 RESID 18 (A): N 122.400 121.789 0.611 RESID 18 (A): HA 3.890 3.784 0.106 RESID 18 (A): C 178.900 179.544 -0.644 RESID 18 (A): CA 54.800 54.876 -0.076 RESID 18 (A): CB 17.100 17.548 -0.448 RESID 18 (A): H 8.060 7.897 0.163 RESID 19 (L): N 118.700 119.073 -0.373 RESID 19 (L): HA 3.690 3.917 -0.227 RESID 19 (L): C 177.700 178.183 -0.483 RESID 19 (L): CA 57.900 57.257 0.643 RESID 19 (L): CB 41.700 41.471 0.229 RESID 19 (L): H 8.280 7.429 0.851 RESID 20 (K): N 116.600 118.560 -1.960 RESID 20 (K): HA 3.780 3.843 -0.063 RESID 20 (K): C 179.700 178.744 0.956 RESID 20 (K): CA 60.000 59.704 0.296 RESID 20 (K): CB 32.400 32.362 0.038 RESID 20 (K): H 7.760 7.988 -0.228 RESID 21 (E): N 118.700 119.215 -0.515 RESID 21 (E): HA 4.300 4.043 0.257 RESID 21 (E): C 178.500 179.486 -0.986 RESID 21 (E): CA 58.400 59.403 -1.003 RESID 21 (E): CB 29.100 29.769 -0.669 RESID 21 (E): H 7.750 8.172 -0.422 RESID 22 (M): N 119.100 119.420 -0.320 RESID 22 (M): HA 4.390 4.127 0.263 RESID 22 (M): C 178.800 178.674 0.126 RESID 22 (M): CA 57.300 58.506 -1.206 RESID 22 (M): CB 31.200 32.867 -1.667 RESID 22 (M): H 8.300 7.844 0.456 RESID 23 (I): N 120.200 119.365 0.835 RESID 23 (I): HA 3.550 3.624 -0.074 RESID 23 (I): C 177.600 177.901 -0.301 RESID 23 (I): CA 66.100 64.888 1.212 RESID 23 (I): CB 37.700 37.575 0.125 RESID 23 (I): H 8.460 8.042 0.418 RESID 24 (R): N 120.200 120.592 -0.392 RESID 24 (R): HA 3.890 3.936 -0.046 RESID 24 (R): C 179.400 179.018 0.382 RESID 24 (R): CA 59.900 59.882 0.018 RESID 24 (R): CB 30.200 30.086 0.114 RESID 24 (R): H 7.720 8.385 -0.665 RESID 25 (Q): N 117.100 118.114 -1.014 RESID 25 (Q): HA 3.930 4.095 -0.165 RESID 25 (Q): C 177.600 178.865 -1.265 RESID 25 (Q): CA 58.000 58.734 -0.734 RESID 25 (Q): CB 27.800 28.544 -0.744 RESID 25 (Q): H 8.190 7.853 0.337 RESID 26 (A): N 120.300 122.833 -2.533 RESID 26 (A): HA 3.690 4.311 -0.621 RESID 26 (A): C 179.400 179.770 -0.370 RESID 26 (A): CA 54.200 54.846 -0.646 RESID 26 (A): CB 18.300 18.532 -0.232 RESID 26 (A): H 8.240 7.939 0.301 RESID 27 (R): N 117.500 117.958 -0.458 RESID 27 (R): HA 4.070 4.143 -0.073 RESID 27 (R): C 178.900 178.424 0.476 RESID 27 (R): CA 58.500 59.468 -0.968 RESID 27 (R): CB 29.700 30.058 -0.358 RESID 27 (R): H 8.080 8.168 -0.088 RESID 28 (K): N 119.100 117.047 2.053 RESID 28 (K): HA 4.000 4.125 -0.125 RESID 28 (K): C 176.900 176.266 0.634 RESID 28 (K): CA 58.600 57.613 0.987 RESID 28 (K): CB 32.100 32.858 -0.758 RESID 28 (K): H 7.520 7.321 0.199 RESID 29 (F): N 114.500 117.985 -3.485 RESID 29 (F): HA 4.930 4.886 0.044 RESID 29 (F): C 173.600 175.829 -2.229 RESID 29 (F): CA 55.800 57.571 -1.771 RESID 29 (F): CB 39.000 41.699 -2.699 RESID 29 (F): H 7.010 7.977 -0.967 RESID 30 (A): N 121.600 122.574 -0.974 RESID 30 (A): HA 4.130 4.593 -0.463 RESID 30 (A): C 176.700 177.376 -0.676 RESID 30 (A): CA 52.900 51.798 1.102 RESID 30 (A): CB 17.000 19.079 -2.079 RESID 30 (A): H 7.830 8.653 -0.823 RESID 31 (G): N 105.400 106.911 -1.511 RESID 31 (G): C 173.100 172.767 0.333 RESID 31 (G): CA 45.100 44.716 0.384 RESID 31 (G): H 7.950 8.197 -0.247 RESID 32 (T): N 115.700 120.369 -4.669 RESID 32 (T): HA 4.580 4.822 -0.242 RESID 32 (T): C 173.100 174.146 -1.046 RESID 32 (T): CA 61.900 63.037 -1.137 RESID 32 (T): CB 70.500 69.204 1.296 RESID 32 (T): H 8.220 9.088 -0.868 RESID 33 (V): N 125.300 128.211 -2.911 RESID 33 (V): HA 5.150 4.838 0.312 RESID 33 (V): C 175.300 175.220 0.080 RESID 33 (V): CA 60.800 61.188 -0.388 RESID 33 (V): CB 34.300 32.659 1.641 RESID 33 (V): H 8.610 9.129 -0.519 RESID 34 (T): N 120.200 122.369 -2.169 RESID 34 (T): HA 4.670 5.236 -0.566 RESID 34 (T): CA 60.200 59.479 0.721 RESID 34 (T): CB 71.600 72.141 -0.541 RESID 34 (T): H 8.890 9.148 -0.258 RESID 35 (Y): N 118.100 120.550 -2.450 RESID 35 (Y): HA 5.720 6.065 -0.345 RESID 35 (Y): C 174.400 173.263 1.137 RESID 35 (Y): CA 56.200 55.622 0.578 RESID 35 (Y): CB 41.800 42.210 -0.410 RESID 35 (Y): H 8.360 8.765 -0.405 RESID 36 (T): N 115.200 114.140 1.060 RESID 36 (T): HA 4.400 5.189 -0.789 RESID 36 (T): CA 60.200 60.560 -0.360 RESID 36 (T): CB 71.800 71.597 0.203 RESID 36 (T): H 9.020 9.198 -0.178 RESID 37 (L): N 129.300 126.415 2.885 RESID 37 (L): HA 5.020 4.883 0.137 RESID 37 (L): C 174.900 174.846 0.054 RESID 37 (L): CA 54.400 54.091 0.309 RESID 37 (L): CB 43.800 42.123 1.677 RESID 37 (L): H 8.850 9.046 -0.196 RESID 38 (D): N 127.200 125.001 2.199 RESID 38 (D): HA 4.850 4.956 -0.106 RESID 38 (D): CA 53.000 52.496 0.504 RESID 38 (D): CB 42.300 41.907 0.393 RESID 38 (D): H 8.740 8.979 -0.239 RESID 39 (G): N 114.000 115.565 -1.565 RESID 39 (G): C 174.000 174.744 -0.744 RESID 39 (G): CA 47.400 47.300 0.100 RESID 39 (G): H 8.700 8.909 -0.209 RESID 40 (N): N 124.400 124.558 -0.158 RESID 40 (N): HA 5.070 4.805 0.265 RESID 40 (N): C 173.100 173.749 -0.649 RESID 40 (N): CA 53.200 52.971 0.229 RESID 40 (N): CB 39.300 39.001 0.299 RESID 40 (N): H 8.740 8.725 0.015 RESID 41 (D): N 118.500 121.183 -2.683 RESID 41 (D): HA 5.410 5.673 -0.263 RESID 41 (D): C 173.600 173.989 -0.389 RESID 41 (D): CA 53.700 52.615 1.085 RESID 41 (D): CB 43.800 44.004 -0.204 RESID 41 (D): H 7.980 7.707 0.273 RESID 42 (L): N 125.100 127.842 -2.742 RESID 42 (L): HA 4.960 5.026 -0.066 RESID 42 (L): C 173.600 175.057 -1.457 RESID 42 (L): CA 53.400 54.099 -0.699 RESID 42 (L): CB 43.700 44.149 -0.449 RESID 42 (L): H 8.520 9.287 -0.767 RESID 43 (E): N 127.800 126.592 1.208 RESID 43 (E): HA 5.280 4.718 0.562 RESID 43 (E): C 174.900 175.516 -0.616 RESID 43 (E): CA 54.500 56.254 -1.754 RESID 43 (E): CB 32.000 30.365 1.635 RESID 43 (E): H 8.990 9.172 -0.182 RESID 44 (I): N 126.300 126.716 -0.416 RESID 44 (I): HA 4.760 4.899 -0.139 RESID 44 (I): C 173.800 174.568 -0.768 RESID 44 (I): CA 60.000 60.625 -0.625 RESID 44 (I): CB 41.200 38.622 2.578 RESID 44 (I): H 9.590 9.422 0.168 RESID 45 (R): N 127.800 129.079 -1.279 RESID 45 (R): HA 5.250 5.080 0.170 RESID 45 (R): C 175.300 174.721 0.579 RESID 45 (R): CA 55.000 54.717 0.283 RESID 45 (R): CB 31.700 32.968 -1.268 RESID 45 (R): H 9.130 9.451 -0.321 RESID 46 (I): N 125.800 129.406 -3.606 RESID 46 (I): HA 5.150 5.007 0.143 RESID 46 (I): C 175.600 174.761 0.839 RESID 46 (I): CA 60.100 60.027 0.073 RESID 46 (I): CB 39.900 39.384 0.516 RESID 46 (I): H 9.180 9.278 -0.098 RESID 47 (T): N 118.800 121.406 -2.606 RESID 47 (T): HA 5.010 4.832 0.178 RESID 47 (T): C 174.300 175.219 -0.919 RESID 47 (T): CA 60.100 60.985 -0.885 RESID 47 (T): CB 70.900 71.188 -0.288 RESID 47 (T): H 9.020 8.841 0.179 RESID 48 (G): N 109.000 114.554 -5.554 RESID 48 (G): C 174.700 173.684 1.016 RESID 48 (G): CA 46.200 46.859 -0.659 RESID 48 (G): H 8.350 8.855 -0.505 RESID 49 (V): N 114.200 113.098 1.102 RESID 49 (V): HA 4.260 4.800 -0.540 RESID 49 (V): CA 58.200 58.014 0.186 RESID 49 (V): CB 32.500 34.242 -1.742 RESID 49 (V): H 7.760 7.093 0.667 RESID 50 (P): HA 4.580 4.542 0.038 RESID 50 (P): C 177.200 177.500 -0.300 RESID 50 (P): CA 61.800 63.221 -1.421 RESID 50 (P): CB 32.500 32.242 0.258 RESID 51 (E): N 123.400 123.504 -0.104 RESID 51 (E): HA 4.000 4.028 -0.028 RESID 51 (E): C 178.500 178.680 -0.180 RESID 51 (E): CA 59.500 59.528 -0.028 RESID 51 (E): CB 29.300 29.045 0.255 RESID 51 (E): H 8.890 8.638 0.252 RESID 52 (Q): N 115.200 118.400 -3.200 RESID 52 (Q): HA 4.100 4.061 0.039 RESID 52 (Q): C 177.300 177.464 -0.164 RESID 52 (Q): CA 58.600 58.656 -0.056 RESID 52 (Q): CB 27.700 27.744 -0.044 RESID 52 (Q): H 8.910 8.306 0.604 RESID 53 (V): N 114.900 120.944 -6.044 RESID 53 (V): HA 4.120 3.567 0.553 RESID 53 (V): C 176.100 177.547 -1.447 RESID 53 (V): CA 62.100 66.549 -4.449 RESID 53 (V): CB 31.900 30.828 1.072 RESID 53 (V): H 7.080 7.567 -0.487 RESID 54 (R): N 121.500 120.657 0.843 RESID 54 (R): HA 3.620 3.883 -0.263 RESID 54 (R): C 177.100 178.525 -1.425 RESID 54 (R): CA 60.400 59.277 1.123 RESID 54 (R): CB 29.700 29.983 -0.283 RESID 54 (R): H 7.510 7.668 -0.158 RESID 55 (K): N 116.800 118.511 -1.711 RESID 55 (K): HA 3.890 4.048 -0.158 RESID 55 (K): C 176.000 179.955 -3.955 RESID 55 (K): CA 59.600 59.669 -0.069 RESID 55 (K): CB 31.800 32.059 -0.259 RESID 55 (K): H 8.170 7.826 0.344 RESID 56 (E): N 120.200 120.737 -0.537 RESID 56 (E): HA 4.050 4.043 0.007 RESID 56 (E): CA 59.100 58.895 0.205 RESID 56 (E): CB 29.200 29.688 -0.488 RESID 56 (E): H 7.600 7.844 -0.244 RESID 57 (L): N 120.200 120.405 -0.205 RESID 57 (L): HA 3.970 3.924 0.046 RESID 57 (L): C 178.300 178.730 -0.430 RESID 57 (L): CA 57.700 57.881 -0.181 RESID 57 (L): CB 42.000 41.411 0.589 RESID 57 (L): H 7.980 8.165 -0.185 RESID 58 (A): N 120.600 121.622 -1.022 RESID 58 (A): HA 3.400 3.741 -0.341 RESID 58 (A): C 178.600 178.866 -0.266 RESID 58 (A): CA 55.200 55.134 0.066 RESID 58 (A): CB 17.600 17.748 -0.148 RESID 58 (A): H 7.820 8.342 -0.522 RESID 59 (K): N 116.600 118.478 -1.878 RESID 59 (K): HA 3.990 4.289 -0.299 RESID 59 (K): C 179.900 178.093 1.807 RESID 59 (K): CA 59.400 59.394 0.006 RESID 59 (K): CB 32.000 32.050 -0.050 RESID 59 (K): H 7.630 8.033 -0.403 RESID 60 (E): N 120.700 118.785 1.915 RESID 60 (E): HA 4.390 4.059 0.331 RESID 60 (E): C 178.100 178.350 -0.250 RESID 60 (E): CA 58.100 59.631 -1.531 RESID 60 (E): CB 28.800 29.240 -0.440 RESID 60 (E): H 7.950 8.449 -0.499 RESID 61 (A): N 122.400 121.921 0.479 RESID 61 (A): HA 4.160 4.395 -0.235 RESID 61 (A): C 179.100 179.994 -0.894 RESID 61 (A): CA 56.000 55.115 0.885 RESID 61 (A): CB 17.300 18.312 -1.012 RESID 61 (A): H 8.300 8.106 0.194 RESID 62 (E): N 115.600 117.976 -2.376 RESID 62 (E): HA 4.040 4.041 -0.001 RESID 62 (E): C 179.200 179.239 -0.039 RESID 62 (E): CA 59.200 59.588 -0.388 RESID 62 (E): CB 29.300 29.243 0.057 RESID 62 (E): H 8.100 8.424 -0.324 RESID 63 (R): N 122.800 120.452 2.348 RESID 63 (R): HA 4.040 4.153 -0.113 RESID 63 (R): C 179.100 178.951 0.149 RESID 63 (R): CA 59.600 58.987 0.613 RESID 63 (R): CB 29.800 29.933 -0.133 RESID 63 (R): H 8.250 7.729 0.521 RESID 64 (L): N 120.800 120.130 0.670 RESID 64 (L): HA 3.870 4.057 -0.187 RESID 64 (L): C 178.200 179.249 -1.049 RESID 64 (L): CA 57.500 58.039 -0.539 RESID 64 (L): CB 42.300 41.616 0.684 RESID 64 (L): H 8.460 8.438 0.022 RESID 65 (A): N 120.200 121.868 -1.668 RESID 65 (A): HA 4.050 4.305 -0.255 RESID 65 (A): C 179.500 180.149 -0.649 RESID 65 (A): CA 55.200 55.881 -0.681 RESID 65 (A): CB 17.900 18.631 -0.731 RESID 65 (A): H 8.190 8.654 -0.464 RESID 66 (K): N 116.500 118.028 -1.528 RESID 66 (K): HA 4.190 4.102 0.088 RESID 66 (K): C 178.800 179.264 -0.464 RESID 66 (K): CA 58.900 59.611 -0.711 RESID 66 (K): CB 32.300 32.234 0.066 RESID 66 (K): H 7.700 8.218 -0.518 RESID 67 (E): N 120.200 119.284 0.916 RESID 67 (E): HA 3.840 3.947 -0.107 RESID 67 (E): C 178.000 177.920 0.080 RESID 67 (E): CA 59.100 59.083 0.017 RESID 67 (E): CB 29.300 29.477 -0.177 RESID 67 (E): H 8.270 8.289 -0.019 RESID 68 (F): N 113.400 114.128 -0.728 RESID 68 (F): HA 4.760 4.513 0.247 RESID 68 (F): C 174.400 174.761 -0.361 RESID 68 (F): CA 56.300 58.094 -1.794 RESID 68 (F): CB 39.400 39.781 -0.381 RESID 68 (F): H 7.800 7.388 0.412 RESID 69 (N): N 118.200 113.774 4.426 RESID 69 (N): HA 4.510 4.391 0.119 RESID 69 (N): CA 54.200 54.559 -0.359 RESID 69 (N): CB 37.000 37.486 -0.486 RESID 69 (N): H 7.950 7.971 -0.021 RESID 70 (I): N 113.900 115.972 -2.072 RESID 70 (I): HA 4.950 4.439 0.511 RESID 70 (I): CA 59.800 59.620 0.180 RESID 70 (I): CB 40.000 39.957 0.043 RESID 70 (I): H 8.480 7.845 0.635 RESID 71 (T): N 113.600 118.621 -5.021 RESID 71 (T): HA 4.820 4.937 -0.117 RESID 71 (T): C 173.500 173.642 -0.142 RESID 71 (T): CA 61.500 62.135 -0.635 RESID 71 (T): CB 71.200 70.763 0.437 RESID 71 (T): H 8.520 8.488 0.032 RESID 72 (V): N 122.600 123.333 -0.733 RESID 72 (V): HA 5.330 4.811 0.519 RESID 72 (V): C 173.200 174.137 -0.937 RESID 72 (V): CA 59.200 60.217 -1.017 RESID 72 (V): CB 35.800 35.729 0.071 RESID 72 (V): H 8.720 8.679 0.041 RESID 73 (T): N 119.300 118.503 0.797 RESID 73 (T): HA 4.410 5.187 -0.777 RESID 73 (T): CA 60.100 59.791 0.309 RESID 73 (T): CB 71.800 71.650 0.150 RESID 73 (T): H 8.430 8.841 -0.411 RESID 74 (Y): N 118.100 118.753 -0.653 RESID 74 (Y): HA 5.530 5.669 -0.139 RESID 74 (Y): CA 55.900 55.624 0.276 RESID 74 (Y): CB 41.600 41.825 -0.225 RESID 74 (Y): H 8.120 8.696 -0.576 RESID 75 (T): N 115.000 112.998 2.002 RESID 75 (T): HA 4.590 5.162 -0.572 RESID 75 (T): CA 60.700 59.633 1.067 RESID 75 (T): CB 71.700 71.692 0.008 RESID 75 (T): H 8.810 9.171 -0.361 RESID 76 (I): N 124.400 124.415 -0.015 RESID 76 (I): HA 4.800 5.141 -0.341 RESID 76 (I): C 175.300 174.689 0.611 RESID 76 (I): CA 59.900 59.506 0.394 RESID 76 (I): CB 39.500 40.856 -1.356 RESID 76 (I): H 8.650 8.924 -0.274 RESID 77 (R): N 125.900 123.887 2.013 RESID 77 (R): HA 4.570 5.007 -0.437 RESID 77 (R): CA 55.100 54.592 0.508 RESID 77 (R): CB 32.500 33.776 -1.276 RESID 77 (R): H 8.680 8.774 -0.094 RESID 78 (L): N 124.400 124.965 -0.565 RESID 78 (L): HA 4.320 4.946 -0.626 RESID 78 (L): C 177.000 175.484 1.516 RESID 78 (L): CA 55.200 53.805 1.395 RESID 78 (L): CB 42.200 44.367 -2.167 RESID 78 (L): H 8.500 8.922 -0.422 RESID 79 (E): N 121.300 126.422 -5.122 RESID 79 (E): HA 4.150 4.518 -0.368 RESID 79 (E): C 173.700 176.051 -2.351 RESID 79 (E): CA 55.400 56.528 -1.128 RESID 79 (E): CB 30.100 29.137 0.963 RESID 79 (E): H 8.310 8.653 -0.343 RESID 80 (H): N 125.300 123.326 1.974 RESID 80 (H): HA 4.580 4.907 -0.327 RESID 80 (H): CA 57.100 56.036 1.064 RESID 80 (H): CB 30.300 32.852 -2.552 RESID 80 (H): H 8.090 8.172 -0.082 N HA C CA CB H RESID 2 (E): -0.283 0.247 -0.449 -1.100 0.062 -0.283 RESID 3 (M): -0.016 -0.043 -0.988 0.312 1.155 -0.016 RESID 4 (D): -0.446 0.369 0.104 -0.290 -0.979 -0.446 RESID 5 (I): 0.269 -0.513 -1.773 1.117 0.817 0.269 RESID 6 (R): 0.084 0.043 0.442 -0.056 -1.166 0.084 RESID 7 (F): 0.316 0.649 0.212 -1.019 1.344 0.316 RESID 8 (R): -0.617 0.457 -0.157 -0.440 1.834 -0.617 RESID 9 (G): 0.042 9999.999 -1.988 -0.594 9999.999 0.042 RESID 10 (D): -0.483 0.037 -0.853 -0.509 0.729 -0.483 RESID 11 (D): -0.033 0.084 -0.592 -1.614 0.385 -0.033 RESID 12 (L): -0.357 -0.241 1.350 -0.595 0.205 -0.357 RESID 13 (E): -0.486 -0.020 0.156 -0.490 -0.157 -0.486 RESID 14 (A): -0.275 0.353 0.232 0.118 1.248 -0.275 RESID 15 (F): -0.593 -0.102 -0.269 -3.256 -1.789 -0.593 RESID 16 (E): -0.212 0.184 0.073 0.187 -0.071 -0.212 RESID 17 (K): -0.419 -0.191 0.261 0.169 -0.072 -0.419 RESID 18 (A): 0.163 0.106 -0.644 -0.076 -0.448 0.163 RESID 19 (L): 0.851 -0.227 -0.483 0.643 0.229 0.851 RESID 20 (K): -0.228 -0.063 0.956 0.296 0.038 -0.228 RESID 21 (E): -0.422 0.257 -0.986 -1.003 -0.669 -0.422 RESID 22 (M): 0.456 0.263 0.126 -1.206 -1.667 0.456 RESID 23 (I): 0.418 -0.074 -0.301 1.212 0.125 0.418 RESID 24 (R): -0.665 -0.046 0.382 0.018 0.114 -0.665 RESID 25 (Q): 0.337 -0.165 -1.265 -0.734 -0.744 0.337 RESID 26 (A): 0.301 -0.621 -0.370 -0.646 -0.232 0.301 RESID 27 (R): -0.088 -0.073 0.476 -0.968 -0.358 -0.088 RESID 28 (K): 0.199 -0.125 0.634 0.987 -0.758 0.199 RESID 29 (F): -0.967 0.044 -2.229 -1.771 -2.699 -0.967 RESID 30 (A): -0.823 -0.463 -0.676 1.102 -2.079 -0.823 RESID 31 (G): -0.247 9999.999 0.333 0.384 9999.999 -0.247 RESID 32 (T): -0.868 -0.242 -1.046 -1.137 1.296 -0.868 RESID 33 (V): -0.519 0.312 0.080 -0.388 1.641 -0.519 RESID 34 (T): -0.258 -0.566 9999.999 0.721 -0.541 -0.258 RESID 35 (Y): -0.405 -0.345 1.137 0.578 -0.410 -0.405 RESID 36 (T): -0.178 -0.789 9999.999 -0.360 0.203 -0.178 RESID 37 (L): -0.196 0.137 0.054 0.309 1.677 -0.196 RESID 38 (D): -0.239 -0.106 9999.999 0.504 0.393 -0.239 RESID 39 (G): -0.209 9999.999 -0.744 0.100 9999.999 -0.209 RESID 40 (N): 0.015 0.265 -0.649 0.229 0.299 0.015 RESID 41 (D): 0.273 -0.263 -0.389 1.085 -0.204 0.273 RESID 42 (L): -0.767 -0.066 -1.457 -0.699 -0.449 -0.767 RESID 43 (E): -0.182 0.562 -0.616 -1.754 1.635 -0.182 RESID 44 (I): 0.168 -0.139 -0.768 -0.625 2.578 0.168 RESID 45 (R): -0.321 0.170 0.579 0.283 -1.268 -0.321 RESID 46 (I): -0.098 0.143 0.839 0.073 0.516 -0.098 RESID 47 (T): 0.179 0.178 -0.919 -0.885 -0.288 0.179 RESID 48 (G): -0.505 9999.999 1.016 -0.659 9999.999 -0.505 RESID 49 (V): 0.667 -0.540 9999.999 0.186 -1.742 0.667 RESID 50 (P): 9999.999 0.038 -0.300 -1.421 0.258 9999.999 RESID 51 (E): 0.252 -0.028 -0.180 -0.028 0.255 0.252 RESID 52 (Q): 0.604 0.039 -0.164 -0.056 -0.044 0.604 RESID 53 (V): -0.487 0.553 -1.447 -4.449 1.072 -0.487 RESID 54 (R): -0.158 -0.263 -1.425 1.123 -0.283 -0.158 RESID 55 (K): 0.344 -0.158 -3.955 -0.069 -0.259 0.344 RESID 56 (E): -0.244 0.007 9999.999 0.205 -0.488 -0.244 RESID 57 (L): -0.185 0.046 -0.430 -0.181 0.589 -0.185 RESID 58 (A): -0.522 -0.341 -0.266 0.066 -0.148 -0.522 RESID 59 (K): -0.403 -0.299 1.807 0.006 -0.050 -0.403 RESID 60 (E): -0.499 0.331 -0.250 -1.531 -0.440 -0.499 RESID 61 (A): 0.194 -0.235 -0.894 0.885 -1.012 0.194 RESID 62 (E): -0.324 -0.001 -0.039 -0.388 0.057 -0.324 RESID 63 (R): 0.521 -0.113 0.149 0.613 -0.133 0.521 RESID 64 (L): 0.022 -0.187 -1.049 -0.539 0.684 0.022 RESID 65 (A): -0.464 -0.255 -0.649 -0.681 -0.731 -0.464 RESID 66 (K): -0.518 0.088 -0.464 -0.711 0.066 -0.518 RESID 67 (E): -0.019 -0.107 0.080 0.017 -0.177 -0.019 RESID 68 (F): 0.412 0.247 -0.361 -1.794 -0.381 0.412 RESID 69 (N): -0.021 0.119 9999.999 -0.359 -0.486 -0.021 RESID 70 (I): 0.635 0.511 9999.999 0.180 0.043 0.635 RESID 71 (T): 0.032 -0.117 -0.142 -0.635 0.437 0.032 RESID 72 (V): 0.041 0.519 -0.937 -1.017 0.071 0.041 RESID 73 (T): -0.411 -0.777 9999.999 0.309 0.150 -0.411 RESID 74 (Y): -0.576 -0.139 9999.999 0.276 -0.225 -0.576 RESID 75 (T): -0.361 -0.572 9999.999 1.067 0.008 -0.361 RESID 76 (I): -0.274 -0.341 0.611 0.394 -1.356 -0.274 RESID 77 (R): -0.094 -0.437 9999.999 0.508 -1.276 -0.094 RESID 78 (L): -0.422 -0.626 1.516 1.395 -2.167 -0.422 RESID 79 (E): -0.343 -0.368 -2.351 -1.128 0.963 -0.343 RESID 80 (H): -0.082 -0.327 9999.999 1.064 -2.552 -0.082 Std.dev. of prediction error for N: 2.23851 ppm Average of prediction error for N: 0.940526 (> 3*2.23851/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.43043 ppm RMS(OBS, PRED) for HA (n=83): 0.321161 ppm RMS(OBS, PRED) for C (n=67): 1.00894 ppm RMS(OBS, PRED) for CA (n=79): 1.00284 ppm RMS(OBS, PRED) for CB (n=75): 1.00329 ppm Std.dev. of prediction error for H: 0.383624 ppm Average of prediction error for H: 0.141244 (> 3*0.383624/sqrt(n) ) RMS(OBS, PRED) for H (n=78): 0.409117 ppm ############################################################################ For conformer 15: Atom Original SPARTA Difference RESID 2 (E): N 121.100 121.786 -0.686 RESID 2 (E): HA 5.260 5.182 0.078 RESID 2 (E): C 174.300 174.477 -0.177 RESID 2 (E): CA 54.300 54.807 -0.507 RESID 2 (E): CB 32.400 33.663 -1.263 RESID 2 (E): H 8.720 8.616 0.104 RESID 3 (M): N 122.600 123.878 -1.278 RESID 3 (M): HA 5.120 5.083 0.037 RESID 3 (M): C 172.600 173.965 -1.365 RESID 3 (M): CA 54.600 54.452 0.148 RESID 3 (M): CB 37.000 35.874 1.126 RESID 3 (M): H 8.990 8.633 0.357 RESID 4 (D): N 126.300 125.959 0.341 RESID 4 (D): HA 5.650 5.103 0.547 RESID 4 (D): C 175.000 175.321 -0.321 RESID 4 (D): CA 52.600 53.995 -1.395 RESID 4 (D): CB 41.800 41.804 -0.004 RESID 4 (D): H 8.810 8.612 0.198 RESID 5 (I): N 124.600 125.417 -0.817 RESID 5 (I): HA 4.470 4.659 -0.189 RESID 5 (I): C 173.600 174.576 -0.976 RESID 5 (I): CA 60.500 60.463 0.037 RESID 5 (I): CB 41.100 39.634 1.466 RESID 5 (I): H 9.520 9.339 0.181 RESID 6 (R): N 127.500 127.470 0.030 RESID 6 (R): HA 5.410 5.126 0.284 RESID 6 (R): C 175.300 174.596 0.704 RESID 6 (R): CA 54.400 55.177 -0.777 RESID 6 (R): CB 32.500 30.417 2.083 RESID 6 (R): H 8.970 9.167 -0.197 RESID 7 (F): N 125.400 124.948 0.452 RESID 7 (F): HA 5.720 4.885 0.835 RESID 7 (F): C 174.800 174.975 -0.175 RESID 7 (F): CA 56.000 57.892 -1.892 RESID 7 (F): CB 42.300 40.833 1.467 RESID 7 (F): H 9.530 9.179 0.351 RESID 8 (R): N 121.100 122.240 -1.140 RESID 8 (R): HA 5.700 5.501 0.199 RESID 8 (R): C 175.400 175.417 -0.017 RESID 8 (R): CA 54.500 54.928 -0.428 RESID 8 (R): CB 33.800 33.417 0.383 RESID 8 (R): H 8.770 9.133 -0.363 RESID 9 (G): N 111.500 112.667 -1.167 RESID 9 (G): C 171.200 174.074 -2.874 RESID 9 (G): CA 45.200 45.234 -0.034 RESID 9 (G): H 8.630 8.274 0.356 RESID 10 (D): N 117.300 120.922 -3.622 RESID 10 (D): HA 4.710 4.663 0.047 RESID 10 (D): C 175.300 177.540 -2.240 RESID 10 (D): CA 53.400 54.477 -1.077 RESID 10 (D): CB 41.400 41.669 -0.269 RESID 10 (D): H 8.230 8.754 -0.524 RESID 11 (D): N 119.000 119.335 -0.335 RESID 11 (D): HA 4.690 4.433 0.257 RESID 11 (D): C 175.500 176.068 -0.568 RESID 11 (D): CA 52.600 56.419 -3.819 RESID 11 (D): CB 41.500 40.705 0.795 RESID 11 (D): H 7.400 8.210 -0.810 RESID 12 (L): N 125.800 118.962 6.838 RESID 12 (L): HA 3.850 4.416 -0.566 RESID 12 (L): C 179.100 177.687 1.413 RESID 12 (L): CA 57.800 56.053 1.747 RESID 12 (L): CB 41.700 44.251 -2.551 RESID 12 (L): H 8.520 7.564 0.956 RESID 13 (E): N 119.800 119.471 0.329 RESID 13 (E): HA 3.980 4.027 -0.047 RESID 13 (E): C 178.600 179.326 -0.726 RESID 13 (E): CA 59.300 59.341 -0.041 RESID 13 (E): CB 29.100 29.043 0.057 RESID 13 (E): H 8.140 8.539 -0.399 RESID 14 (A): N 122.200 122.424 -0.224 RESID 14 (A): HA 3.380 2.608 0.772 RESID 14 (A): C 179.300 179.377 -0.077 RESID 14 (A): CA 54.400 54.152 0.248 RESID 14 (A): CB 18.700 17.552 1.148 RESID 14 (A): H 7.460 7.738 -0.278 RESID 15 (F): N 115.400 119.801 -4.401 RESID 15 (F): HA 3.850 3.989 -0.139 RESID 15 (F): C 177.000 176.922 0.078 RESID 15 (F): CA 57.700 61.111 -3.411 RESID 15 (F): CB 37.500 39.245 -1.745 RESID 15 (F): H 7.380 7.634 -0.254 RESID 16 (E): N 118.800 119.134 -0.334 RESID 16 (E): HA 3.660 3.475 0.185 RESID 16 (E): C 178.700 178.955 -0.255 RESID 16 (E): CA 59.800 59.620 0.180 RESID 16 (E): CB 29.100 29.019 0.081 RESID 16 (E): H 7.990 8.356 -0.366 RESID 17 (K): N 118.200 118.642 -0.442 RESID 17 (K): HA 3.780 3.971 -0.191 RESID 17 (K): C 179.000 178.967 0.033 RESID 17 (K): CA 59.600 59.182 0.418 RESID 17 (K): CB 32.400 32.378 0.022 RESID 17 (K): H 7.550 8.074 -0.524 RESID 18 (A): N 122.400 122.106 0.294 RESID 18 (A): HA 3.890 3.859 0.031 RESID 18 (A): C 178.900 180.054 -1.154 RESID 18 (A): CA 54.800 54.725 0.075 RESID 18 (A): CB 17.100 17.557 -0.457 RESID 18 (A): H 8.060 7.306 0.754 RESID 19 (L): N 118.700 119.353 -0.653 RESID 19 (L): HA 3.690 3.863 -0.173 RESID 19 (L): C 177.700 178.144 -0.444 RESID 19 (L): CA 57.900 57.544 0.356 RESID 19 (L): CB 41.700 41.166 0.534 RESID 19 (L): H 8.280 7.515 0.765 RESID 20 (K): N 116.600 118.711 -2.111 RESID 20 (K): HA 3.780 3.757 0.023 RESID 20 (K): C 179.700 178.935 0.765 RESID 20 (K): CA 60.000 59.709 0.291 RESID 20 (K): CB 32.400 32.452 -0.052 RESID 20 (K): H 7.760 8.041 -0.281 RESID 21 (E): N 118.700 118.065 0.635 RESID 21 (E): HA 4.300 4.002 0.298 RESID 21 (E): C 178.500 179.741 -1.241 RESID 21 (E): CA 58.400 59.473 -1.073 RESID 21 (E): CB 29.100 29.531 -0.431 RESID 21 (E): H 7.750 8.069 -0.319 RESID 22 (M): N 119.100 119.118 -0.018 RESID 22 (M): HA 4.390 4.187 0.203 RESID 22 (M): C 178.800 178.704 0.096 RESID 22 (M): CA 57.300 58.697 -1.397 RESID 22 (M): CB 31.200 33.033 -1.833 RESID 22 (M): H 8.300 8.133 0.167 RESID 23 (I): N 120.200 119.364 0.836 RESID 23 (I): HA 3.550 3.611 -0.061 RESID 23 (I): C 177.600 177.967 -0.367 RESID 23 (I): CA 66.100 65.114 0.986 RESID 23 (I): CB 37.700 37.724 -0.024 RESID 23 (I): H 8.460 8.175 0.285 RESID 24 (R): N 120.200 120.798 -0.598 RESID 24 (R): HA 3.890 3.823 0.067 RESID 24 (R): C 179.400 178.739 0.661 RESID 24 (R): CA 59.900 59.877 0.023 RESID 24 (R): CB 30.200 29.791 0.409 RESID 24 (R): H 7.720 8.095 -0.375 RESID 25 (Q): N 117.100 118.161 -1.061 RESID 25 (Q): HA 3.930 4.039 -0.109 RESID 25 (Q): C 177.600 178.596 -0.996 RESID 25 (Q): CA 58.000 58.689 -0.689 RESID 25 (Q): CB 27.800 28.489 -0.689 RESID 25 (Q): H 8.190 7.955 0.235 RESID 26 (A): N 120.300 122.655 -2.355 RESID 26 (A): HA 3.690 4.191 -0.501 RESID 26 (A): C 179.400 179.795 -0.395 RESID 26 (A): CA 54.200 55.201 -1.001 RESID 26 (A): CB 18.300 18.444 -0.144 RESID 26 (A): H 8.240 8.383 -0.143 RESID 27 (R): N 117.500 117.690 -0.190 RESID 27 (R): HA 4.070 4.061 0.009 RESID 27 (R): C 178.900 178.812 0.088 RESID 27 (R): CA 58.500 59.426 -0.926 RESID 27 (R): CB 29.700 29.882 -0.182 RESID 27 (R): H 8.080 8.222 -0.142 RESID 28 (K): N 119.100 120.403 -1.303 RESID 28 (K): HA 4.000 3.911 0.089 RESID 28 (K): C 176.900 177.872 -0.972 RESID 28 (K): CA 58.600 58.864 -0.264 RESID 28 (K): CB 32.100 32.069 0.031 RESID 28 (K): H 7.520 7.501 0.019 RESID 29 (F): N 114.500 116.351 -1.851 RESID 29 (F): HA 4.930 4.583 0.347 RESID 29 (F): C 173.600 174.712 -1.112 RESID 29 (F): CA 55.800 57.510 -1.710 RESID 29 (F): CB 39.000 39.407 -0.407 RESID 29 (F): H 7.010 7.668 -0.658 RESID 30 (A): N 121.600 120.792 0.808 RESID 30 (A): HA 4.130 3.973 0.157 RESID 30 (A): C 176.700 176.721 -0.021 RESID 30 (A): CA 52.900 53.334 -0.434 RESID 30 (A): CB 17.000 17.098 -0.098 RESID 30 (A): H 7.830 7.858 -0.028 RESID 31 (G): N 105.400 105.478 -0.078 RESID 31 (G): C 173.100 173.103 -0.003 RESID 31 (G): CA 45.100 44.455 0.645 RESID 31 (G): H 7.950 8.091 -0.141 RESID 32 (T): N 115.700 114.810 0.890 RESID 32 (T): HA 4.580 4.908 -0.328 RESID 32 (T): C 173.100 173.892 -0.792 RESID 32 (T): CA 61.900 62.593 -0.693 RESID 32 (T): CB 70.500 69.911 0.589 RESID 32 (T): H 8.220 8.758 -0.538 RESID 33 (V): N 125.300 127.147 -1.847 RESID 33 (V): HA 5.150 4.903 0.247 RESID 33 (V): C 175.300 174.386 0.914 RESID 33 (V): CA 60.800 60.769 0.031 RESID 33 (V): CB 34.300 34.290 0.010 RESID 33 (V): H 8.610 8.886 -0.276 RESID 34 (T): N 120.200 121.741 -1.541 RESID 34 (T): HA 4.670 5.238 -0.568 RESID 34 (T): CA 60.200 59.622 0.578 RESID 34 (T): CB 71.600 71.750 -0.150 RESID 34 (T): H 8.890 8.694 0.196 RESID 35 (Y): N 118.100 122.025 -3.925 RESID 35 (Y): HA 5.720 6.014 -0.294 RESID 35 (Y): C 174.400 173.116 1.284 RESID 35 (Y): CA 56.200 55.729 0.471 RESID 35 (Y): CB 41.800 42.155 -0.355 RESID 35 (Y): H 8.360 8.801 -0.441 RESID 36 (T): N 115.200 113.612 1.588 RESID 36 (T): HA 4.400 5.263 -0.863 RESID 36 (T): CA 60.200 59.830 0.370 RESID 36 (T): CB 71.800 71.391 0.409 RESID 36 (T): H 9.020 9.141 -0.121 RESID 37 (L): N 129.300 125.241 4.059 RESID 37 (L): HA 5.020 5.488 -0.468 RESID 37 (L): C 174.900 175.318 -0.418 RESID 37 (L): CA 54.400 53.165 1.235 RESID 37 (L): CB 43.800 43.679 0.121 RESID 37 (L): H 8.850 9.009 -0.159 RESID 38 (D): N 127.200 124.437 2.763 RESID 38 (D): HA 4.850 4.848 0.002 RESID 38 (D): CA 53.000 52.654 0.346 RESID 38 (D): CB 42.300 41.681 0.619 RESID 38 (D): H 8.740 8.835 -0.095 RESID 39 (G): N 114.000 115.831 -1.831 RESID 39 (G): C 174.000 174.721 -0.721 RESID 39 (G): CA 47.400 47.288 0.112 RESID 39 (G): H 8.700 8.941 -0.241 RESID 40 (N): N 124.400 124.473 -0.073 RESID 40 (N): HA 5.070 4.793 0.277 RESID 40 (N): C 173.100 174.227 -1.127 RESID 40 (N): CA 53.200 52.972 0.228 RESID 40 (N): CB 39.300 38.994 0.306 RESID 40 (N): H 8.740 8.734 0.006 RESID 41 (D): N 118.500 119.603 -1.103 RESID 41 (D): HA 5.410 4.949 0.461 RESID 41 (D): C 173.600 175.582 -1.982 RESID 41 (D): CA 53.700 53.722 -0.022 RESID 41 (D): CB 43.800 42.496 1.304 RESID 41 (D): H 7.980 7.914 0.066 RESID 42 (L): N 125.100 126.387 -1.287 RESID 42 (L): HA 4.960 5.366 -0.406 RESID 42 (L): C 173.600 174.607 -1.007 RESID 42 (L): CA 53.400 54.110 -0.710 RESID 42 (L): CB 43.700 44.737 -1.037 RESID 42 (L): H 8.520 9.296 -0.776 RESID 43 (E): N 127.800 127.629 0.171 RESID 43 (E): HA 5.280 4.833 0.447 RESID 43 (E): C 174.900 175.414 -0.514 RESID 43 (E): CA 54.500 55.461 -0.961 RESID 43 (E): CB 32.000 31.051 0.949 RESID 43 (E): H 8.990 8.982 0.008 RESID 44 (I): N 126.300 129.237 -2.937 RESID 44 (I): HA 4.760 4.979 -0.219 RESID 44 (I): C 173.800 174.309 -0.509 RESID 44 (I): CA 60.000 60.557 -0.557 RESID 44 (I): CB 41.200 38.363 2.837 RESID 44 (I): H 9.590 9.545 0.045 RESID 45 (R): N 127.800 128.622 -0.822 RESID 45 (R): HA 5.250 5.107 0.143 RESID 45 (R): C 175.300 174.899 0.401 RESID 45 (R): CA 55.000 55.671 -0.671 RESID 45 (R): CB 31.700 31.286 0.414 RESID 45 (R): H 9.130 9.265 -0.135 RESID 46 (I): N 125.800 129.802 -4.002 RESID 46 (I): HA 5.150 5.064 0.086 RESID 46 (I): C 175.600 174.872 0.728 RESID 46 (I): CA 60.100 60.121 -0.021 RESID 46 (I): CB 39.900 38.558 1.342 RESID 46 (I): H 9.180 9.356 -0.176 RESID 47 (T): N 118.800 122.371 -3.571 RESID 47 (T): HA 5.010 4.750 0.260 RESID 47 (T): C 174.300 175.524 -1.224 RESID 47 (T): CA 60.100 61.300 -1.200 RESID 47 (T): CB 70.900 70.115 0.785 RESID 47 (T): H 9.020 8.959 0.061 RESID 48 (G): N 109.000 114.602 -5.602 RESID 48 (G): C 174.700 174.690 0.010 RESID 48 (G): CA 46.200 45.076 1.124 RESID 48 (G): H 8.350 8.997 -0.647 RESID 49 (V): N 114.200 119.630 -5.430 RESID 49 (V): HA 4.260 3.938 0.322 RESID 49 (V): CA 58.200 60.617 -2.417 RESID 49 (V): CB 32.500 30.967 1.533 RESID 49 (V): H 7.760 7.689 0.071 RESID 50 (P): HA 4.580 4.589 -0.009 RESID 50 (P): C 177.200 176.645 0.555 RESID 50 (P): CA 61.800 62.206 -0.406 RESID 50 (P): CB 32.500 32.867 -0.367 RESID 51 (E): N 123.400 120.612 2.788 RESID 51 (E): HA 4.000 4.346 -0.346 RESID 51 (E): C 178.500 178.645 -0.145 RESID 51 (E): CA 59.500 59.051 0.449 RESID 51 (E): CB 29.300 29.598 -0.298 RESID 51 (E): H 8.890 8.545 0.345 RESID 52 (Q): N 115.200 117.731 -2.531 RESID 52 (Q): HA 4.100 4.071 0.029 RESID 52 (Q): C 177.300 177.408 -0.108 RESID 52 (Q): CA 58.600 58.590 0.010 RESID 52 (Q): CB 27.700 28.375 -0.675 RESID 52 (Q): H 8.910 8.195 0.715 RESID 53 (V): N 114.900 121.142 -6.242 RESID 53 (V): HA 4.120 3.941 0.179 RESID 53 (V): C 176.100 177.577 -1.477 RESID 53 (V): CA 62.100 65.163 -3.063 RESID 53 (V): CB 31.900 31.335 0.565 RESID 53 (V): H 7.080 7.826 -0.746 RESID 54 (R): N 121.500 123.227 -1.727 RESID 54 (R): HA 3.620 3.903 -0.283 RESID 54 (R): C 177.100 178.630 -1.530 RESID 54 (R): CA 60.400 59.314 1.086 RESID 54 (R): CB 29.700 29.986 -0.286 RESID 54 (R): H 7.510 7.917 -0.407 RESID 55 (K): N 116.800 118.413 -1.613 RESID 55 (K): HA 3.890 4.038 -0.148 RESID 55 (K): C 176.000 179.413 -3.413 RESID 55 (K): CA 59.600 59.831 -0.231 RESID 55 (K): CB 31.800 32.261 -0.461 RESID 55 (K): H 8.170 8.153 0.017 RESID 56 (E): N 120.200 119.107 1.093 RESID 56 (E): HA 4.050 4.100 -0.050 RESID 56 (E): CA 59.100 59.313 -0.213 RESID 56 (E): CB 29.200 29.145 0.055 RESID 56 (E): H 7.600 7.738 -0.138 RESID 57 (L): N 120.200 121.006 -0.806 RESID 57 (L): HA 3.970 3.947 0.023 RESID 57 (L): C 178.300 178.838 -0.538 RESID 57 (L): CA 57.700 57.908 -0.208 RESID 57 (L): CB 42.000 41.412 0.588 RESID 57 (L): H 7.980 8.150 -0.170 RESID 58 (A): N 120.600 121.788 -1.188 RESID 58 (A): HA 3.400 3.655 -0.255 RESID 58 (A): C 178.600 178.990 -0.390 RESID 58 (A): CA 55.200 55.011 0.189 RESID 58 (A): CB 17.600 17.878 -0.278 RESID 58 (A): H 7.820 8.261 -0.441 RESID 59 (K): N 116.600 118.745 -2.145 RESID 59 (K): HA 3.990 3.838 0.152 RESID 59 (K): C 179.900 178.063 1.837 RESID 59 (K): CA 59.400 60.036 -0.636 RESID 59 (K): CB 32.000 32.383 -0.383 RESID 59 (K): H 7.630 7.813 -0.183 RESID 60 (E): N 120.700 119.016 1.684 RESID 60 (E): HA 4.390 4.087 0.303 RESID 60 (E): C 178.100 178.481 -0.381 RESID 60 (E): CA 58.100 59.602 -1.502 RESID 60 (E): CB 28.800 29.336 -0.536 RESID 60 (E): H 7.950 8.555 -0.605 RESID 61 (A): N 122.400 122.339 0.061 RESID 61 (A): HA 4.160 4.365 -0.205 RESID 61 (A): C 179.100 180.224 -1.124 RESID 61 (A): CA 56.000 54.953 1.047 RESID 61 (A): CB 17.300 18.190 -0.890 RESID 61 (A): H 8.300 7.863 0.437 RESID 62 (E): N 115.600 117.889 -2.289 RESID 62 (E): HA 4.040 4.059 -0.019 RESID 62 (E): C 179.200 178.958 0.242 RESID 62 (E): CA 59.200 59.654 -0.454 RESID 62 (E): CB 29.300 29.552 -0.252 RESID 62 (E): H 8.100 8.192 -0.092 RESID 63 (R): N 122.800 120.733 2.067 RESID 63 (R): HA 4.040 4.071 -0.031 RESID 63 (R): C 179.100 178.853 0.247 RESID 63 (R): CA 59.600 58.897 0.703 RESID 63 (R): CB 29.800 29.838 -0.038 RESID 63 (R): H 8.250 7.767 0.483 RESID 64 (L): N 120.800 120.068 0.732 RESID 64 (L): HA 3.870 4.037 -0.167 RESID 64 (L): C 178.200 179.341 -1.141 RESID 64 (L): CA 57.500 58.021 -0.521 RESID 64 (L): CB 42.300 41.636 0.664 RESID 64 (L): H 8.460 8.218 0.242 RESID 65 (A): N 120.200 121.601 -1.401 RESID 65 (A): HA 4.050 4.248 -0.198 RESID 65 (A): C 179.500 179.561 -0.061 RESID 65 (A): CA 55.200 55.750 -0.550 RESID 65 (A): CB 17.900 18.787 -0.887 RESID 65 (A): H 8.190 8.574 -0.384 RESID 66 (K): N 116.500 117.633 -1.133 RESID 66 (K): HA 4.190 4.138 0.052 RESID 66 (K): C 178.800 179.438 -0.638 RESID 66 (K): CA 58.900 59.247 -0.347 RESID 66 (K): CB 32.300 32.110 0.190 RESID 66 (K): H 7.700 7.962 -0.262 RESID 67 (E): N 120.200 120.761 -0.561 RESID 67 (E): HA 3.840 3.951 -0.111 RESID 67 (E): C 178.000 177.787 0.213 RESID 67 (E): CA 59.100 59.211 -0.111 RESID 67 (E): CB 29.300 29.302 -0.002 RESID 67 (E): H 8.270 8.386 -0.116 RESID 68 (F): N 113.400 116.122 -2.722 RESID 68 (F): HA 4.760 4.542 0.218 RESID 68 (F): C 174.400 174.941 -0.541 RESID 68 (F): CA 56.300 57.711 -1.411 RESID 68 (F): CB 39.400 39.636 -0.236 RESID 68 (F): H 7.800 7.411 0.389 RESID 69 (N): N 118.200 118.466 -0.266 RESID 69 (N): HA 4.510 4.454 0.056 RESID 69 (N): CA 54.200 53.963 0.237 RESID 69 (N): CB 37.000 37.035 -0.035 RESID 69 (N): H 7.950 7.916 0.034 RESID 70 (I): N 113.900 114.009 -0.109 RESID 70 (I): HA 4.950 4.935 0.015 RESID 70 (I): CA 59.800 58.825 0.975 RESID 70 (I): CB 40.000 41.793 -1.793 RESID 70 (I): H 8.480 7.974 0.506 RESID 71 (T): N 113.600 117.712 -4.112 RESID 71 (T): HA 4.820 5.019 -0.199 RESID 71 (T): C 173.500 173.854 -0.354 RESID 71 (T): CA 61.500 62.061 -0.561 RESID 71 (T): CB 71.200 70.790 0.410 RESID 71 (T): H 8.520 8.639 -0.119 RESID 72 (V): N 122.600 124.680 -2.080 RESID 72 (V): HA 5.330 5.141 0.189 RESID 72 (V): C 173.200 173.932 -0.732 RESID 72 (V): CA 59.200 60.438 -1.238 RESID 72 (V): CB 35.800 35.098 0.702 RESID 72 (V): H 8.720 8.690 0.030 RESID 73 (T): N 119.300 120.961 -1.661 RESID 73 (T): HA 4.410 5.200 -0.790 RESID 73 (T): CA 60.100 60.135 -0.035 RESID 73 (T): CB 71.800 71.278 0.522 RESID 73 (T): H 8.430 8.880 -0.450 RESID 74 (Y): N 118.100 119.167 -1.067 RESID 74 (Y): HA 5.530 6.228 -0.698 RESID 74 (Y): CA 55.900 55.040 0.860 RESID 74 (Y): CB 41.600 41.845 -0.245 RESID 74 (Y): H 8.120 8.427 -0.307 RESID 75 (T): N 115.000 117.481 -2.481 RESID 75 (T): HA 4.590 4.874 -0.284 RESID 75 (T): CA 60.700 61.875 -1.175 RESID 75 (T): CB 71.700 69.988 1.712 RESID 75 (T): H 8.810 9.193 -0.383 RESID 76 (I): N 124.400 129.040 -4.640 RESID 76 (I): HA 4.800 4.656 0.144 RESID 76 (I): C 175.300 175.124 0.176 RESID 76 (I): CA 59.900 60.199 -0.299 RESID 76 (I): CB 39.500 38.785 0.715 RESID 76 (I): H 8.650 9.355 -0.705 RESID 77 (R): N 125.900 128.099 -2.199 RESID 77 (R): HA 4.570 4.724 -0.154 RESID 77 (R): CA 55.100 55.129 -0.029 RESID 77 (R): CB 32.500 31.072 1.428 RESID 77 (R): H 8.680 9.040 -0.360 RESID 78 (L): N 124.400 122.367 2.033 RESID 78 (L): HA 4.320 4.804 -0.484 RESID 78 (L): C 177.000 176.111 0.889 RESID 78 (L): CA 55.200 53.236 1.964 RESID 78 (L): CB 42.200 43.274 -1.074 RESID 78 (L): H 8.500 8.505 -0.005 RESID 79 (E): N 121.300 123.260 -1.960 RESID 79 (E): HA 4.150 4.228 -0.078 RESID 79 (E): C 173.700 176.250 -2.550 RESID 79 (E): CA 55.400 56.570 -1.170 RESID 79 (E): CB 30.100 30.007 0.093 RESID 79 (E): H 8.310 8.430 -0.120 RESID 80 (H): N 125.300 125.729 -0.429 RESID 80 (H): HA 4.580 4.695 -0.115 RESID 80 (H): CA 57.100 56.705 0.395 RESID 80 (H): CB 30.300 29.994 0.306 RESID 80 (H): H 8.090 8.509 -0.419 N HA C CA CB H RESID 2 (E): 0.104 0.078 -0.177 -0.507 -1.263 0.104 RESID 3 (M): 0.357 0.037 -1.365 0.148 1.126 0.357 RESID 4 (D): 0.198 0.547 -0.321 -1.395 -0.004 0.198 RESID 5 (I): 0.181 -0.189 -0.976 0.037 1.466 0.181 RESID 6 (R): -0.197 0.284 0.704 -0.777 2.083 -0.197 RESID 7 (F): 0.351 0.835 -0.175 -1.892 1.467 0.351 RESID 8 (R): -0.363 0.199 -0.017 -0.428 0.383 -0.363 RESID 9 (G): 0.356 9999.999 -2.874 -0.034 9999.999 0.356 RESID 10 (D): -0.524 0.047 -2.240 -1.077 -0.269 -0.524 RESID 11 (D): -0.810 0.257 -0.568 -3.819 0.795 -0.810 RESID 12 (L): 0.956 -0.566 1.413 1.747 -2.551 0.956 RESID 13 (E): -0.399 -0.047 -0.726 -0.041 0.057 -0.399 RESID 14 (A): -0.278 0.772 -0.077 0.248 1.148 -0.278 RESID 15 (F): -0.254 -0.139 0.078 -3.411 -1.745 -0.254 RESID 16 (E): -0.366 0.185 -0.255 0.180 0.081 -0.366 RESID 17 (K): -0.524 -0.191 0.033 0.418 0.022 -0.524 RESID 18 (A): 0.754 0.031 -1.154 0.075 -0.457 0.754 RESID 19 (L): 0.765 -0.173 -0.444 0.356 0.534 0.765 RESID 20 (K): -0.281 0.023 0.765 0.291 -0.052 -0.281 RESID 21 (E): -0.319 0.298 -1.241 -1.073 -0.431 -0.319 RESID 22 (M): 0.167 0.203 0.096 -1.397 -1.833 0.167 RESID 23 (I): 0.285 -0.061 -0.367 0.986 -0.024 0.285 RESID 24 (R): -0.375 0.067 0.661 0.023 0.409 -0.375 RESID 25 (Q): 0.235 -0.109 -0.996 -0.689 -0.689 0.235 RESID 26 (A): -0.143 -0.501 -0.395 -1.001 -0.144 -0.143 RESID 27 (R): -0.142 0.009 0.088 -0.926 -0.182 -0.142 RESID 28 (K): 0.019 0.089 -0.972 -0.264 0.031 0.019 RESID 29 (F): -0.658 0.347 -1.112 -1.710 -0.407 -0.658 RESID 30 (A): -0.028 0.157 -0.021 -0.434 -0.098 -0.028 RESID 31 (G): -0.141 9999.999 -0.003 0.645 9999.999 -0.141 RESID 32 (T): -0.538 -0.328 -0.792 -0.693 0.589 -0.538 RESID 33 (V): -0.276 0.247 0.914 0.031 0.010 -0.276 RESID 34 (T): 0.196 -0.568 9999.999 0.578 -0.150 0.196 RESID 35 (Y): -0.441 -0.294 1.284 0.471 -0.355 -0.441 RESID 36 (T): -0.121 -0.863 9999.999 0.370 0.409 -0.121 RESID 37 (L): -0.159 -0.468 -0.418 1.235 0.121 -0.159 RESID 38 (D): -0.095 0.002 9999.999 0.346 0.619 -0.095 RESID 39 (G): -0.241 9999.999 -0.721 0.112 9999.999 -0.241 RESID 40 (N): 0.006 0.277 -1.127 0.228 0.306 0.006 RESID 41 (D): 0.066 0.461 -1.982 -0.022 1.304 0.066 RESID 42 (L): -0.776 -0.406 -1.007 -0.710 -1.037 -0.776 RESID 43 (E): 0.008 0.447 -0.514 -0.961 0.949 0.008 RESID 44 (I): 0.045 -0.219 -0.509 -0.557 2.837 0.045 RESID 45 (R): -0.135 0.143 0.401 -0.671 0.414 -0.135 RESID 46 (I): -0.176 0.086 0.728 -0.021 1.342 -0.176 RESID 47 (T): 0.061 0.260 -1.224 -1.200 0.785 0.061 RESID 48 (G): -0.647 9999.999 0.010 1.124 9999.999 -0.647 RESID 49 (V): 0.071 0.322 9999.999 -2.417 1.533 0.071 RESID 50 (P): 9999.999 -0.009 0.555 -0.406 -0.367 9999.999 RESID 51 (E): 0.345 -0.346 -0.145 0.449 -0.298 0.345 RESID 52 (Q): 0.715 0.029 -0.108 0.010 -0.675 0.715 RESID 53 (V): -0.746 0.179 -1.477 -3.063 0.565 -0.746 RESID 54 (R): -0.407 -0.283 -1.530 1.086 -0.286 -0.407 RESID 55 (K): 0.017 -0.148 -3.413 -0.231 -0.461 0.017 RESID 56 (E): -0.138 -0.050 9999.999 -0.213 0.055 -0.138 RESID 57 (L): -0.170 0.023 -0.538 -0.208 0.588 -0.170 RESID 58 (A): -0.441 -0.255 -0.390 0.189 -0.278 -0.441 RESID 59 (K): -0.183 0.152 1.837 -0.636 -0.383 -0.183 RESID 60 (E): -0.605 0.303 -0.381 -1.502 -0.536 -0.605 RESID 61 (A): 0.437 -0.205 -1.124 1.047 -0.890 0.437 RESID 62 (E): -0.092 -0.019 0.242 -0.454 -0.252 -0.092 RESID 63 (R): 0.483 -0.031 0.247 0.703 -0.038 0.483 RESID 64 (L): 0.242 -0.167 -1.141 -0.521 0.664 0.242 RESID 65 (A): -0.384 -0.198 -0.061 -0.550 -0.887 -0.384 RESID 66 (K): -0.262 0.052 -0.638 -0.347 0.190 -0.262 RESID 67 (E): -0.116 -0.111 0.213 -0.111 -0.002 -0.116 RESID 68 (F): 0.389 0.218 -0.541 -1.411 -0.236 0.389 RESID 69 (N): 0.034 0.056 9999.999 0.237 -0.035 0.034 RESID 70 (I): 0.506 0.015 9999.999 0.975 -1.793 0.506 RESID 71 (T): -0.119 -0.199 -0.354 -0.561 0.410 -0.119 RESID 72 (V): 0.030 0.189 -0.732 -1.238 0.702 0.030 RESID 73 (T): -0.450 -0.790 9999.999 -0.035 0.522 -0.450 RESID 74 (Y): -0.307 -0.698 9999.999 0.860 -0.245 -0.307 RESID 75 (T): -0.383 -0.284 9999.999 -1.175 1.712 -0.383 RESID 76 (I): -0.705 0.144 0.176 -0.299 0.715 -0.705 RESID 77 (R): -0.360 -0.154 9999.999 -0.029 1.428 -0.360 RESID 78 (L): -0.005 -0.484 0.889 1.964 -1.074 -0.005 RESID 79 (E): -0.120 -0.078 -2.550 -1.170 0.093 -0.120 RESID 80 (H): -0.419 -0.115 9999.999 0.395 0.306 -0.419 Std.dev. of prediction error for N: 2.11788 ppm Average of prediction error for N: 0.942371 (> 3*2.11788/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.32056 ppm RMS(OBS, PRED) for HA (n=83): 0.316918 ppm Std.dev. of prediction error for C: 0.951076 ppm Average of prediction error for C: 0.426252 (> 3*0.951076/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.04355 ppm RMS(OBS, PRED) for CA (n=79): 1.07325 ppm RMS(OBS, PRED) for CB (n=75): 0.909788 ppm RMS(OBS, PRED) for H (n=78): 0.386606 ppm ############################################################################ For conformer 16: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.367 -4.267 RESID 2 (E): HA 5.260 5.263 -0.003 RESID 2 (E): C 174.300 175.007 -0.707 RESID 2 (E): CA 54.300 54.741 -0.441 RESID 2 (E): CB 32.400 33.551 -1.151 RESID 2 (E): H 8.720 8.577 0.143 RESID 3 (M): N 122.600 123.791 -1.191 RESID 3 (M): HA 5.120 4.936 0.184 RESID 3 (M): C 172.600 174.084 -1.484 RESID 3 (M): CA 54.600 54.217 0.383 RESID 3 (M): CB 37.000 34.504 2.496 RESID 3 (M): H 8.990 9.054 -0.064 RESID 4 (D): N 126.300 126.408 -0.108 RESID 4 (D): HA 5.650 5.139 0.511 RESID 4 (D): C 175.000 174.995 0.005 RESID 4 (D): CA 52.600 53.680 -1.080 RESID 4 (D): CB 41.800 41.645 0.155 RESID 4 (D): H 8.810 9.401 -0.591 RESID 5 (I): N 124.600 126.270 -1.670 RESID 5 (I): HA 4.470 4.508 -0.038 RESID 5 (I): C 173.600 174.235 -0.635 RESID 5 (I): CA 60.500 60.510 -0.010 RESID 5 (I): CB 41.100 37.980 3.120 RESID 5 (I): H 9.520 9.260 0.260 RESID 6 (R): N 127.500 129.292 -1.792 RESID 6 (R): HA 5.410 5.503 -0.093 RESID 6 (R): C 175.300 174.573 0.727 RESID 6 (R): CA 54.400 54.270 0.130 RESID 6 (R): CB 32.500 33.021 -0.521 RESID 6 (R): H 8.970 9.073 -0.103 RESID 7 (F): N 125.400 126.604 -1.204 RESID 7 (F): HA 5.720 4.980 0.740 RESID 7 (F): C 174.800 174.933 -0.133 RESID 7 (F): CA 56.000 57.086 -1.086 RESID 7 (F): CB 42.300 41.346 0.954 RESID 7 (F): H 9.530 9.047 0.483 RESID 8 (R): N 121.100 122.395 -1.295 RESID 8 (R): HA 5.700 5.236 0.464 RESID 8 (R): C 175.400 175.183 0.217 RESID 8 (R): CA 54.500 55.013 -0.513 RESID 8 (R): CB 33.800 33.737 0.063 RESID 8 (R): H 8.770 9.328 -0.558 RESID 9 (G): N 111.500 112.915 -1.415 RESID 9 (G): C 171.200 171.021 0.179 RESID 9 (G): CA 45.200 45.877 -0.677 RESID 9 (G): H 8.630 8.446 0.184 RESID 10 (D): N 117.300 120.553 -3.253 RESID 10 (D): HA 4.710 5.297 -0.587 RESID 10 (D): C 175.300 174.168 1.132 RESID 10 (D): CA 53.400 52.869 0.531 RESID 10 (D): CB 41.400 42.170 -0.770 RESID 10 (D): H 8.230 8.594 -0.364 RESID 11 (D): N 119.000 124.897 -5.897 RESID 11 (D): HA 4.690 5.026 -0.336 RESID 11 (D): C 175.500 175.876 -0.376 RESID 11 (D): CA 52.600 54.025 -1.425 RESID 11 (D): CB 41.500 44.693 -3.193 RESID 11 (D): H 7.400 8.484 -1.084 RESID 12 (L): N 125.800 127.277 -1.477 RESID 12 (L): HA 3.850 4.186 -0.336 RESID 12 (L): C 179.100 178.572 0.528 RESID 12 (L): CA 57.800 58.114 -0.314 RESID 12 (L): CB 41.700 41.427 0.273 RESID 12 (L): H 8.520 8.640 -0.120 RESID 13 (E): N 119.800 118.534 1.266 RESID 13 (E): HA 3.980 4.067 -0.087 RESID 13 (E): C 178.600 179.216 -0.616 RESID 13 (E): CA 59.300 59.429 -0.129 RESID 13 (E): CB 29.100 28.216 0.884 RESID 13 (E): H 8.140 8.008 0.132 RESID 14 (A): N 122.200 122.591 -0.391 RESID 14 (A): HA 3.380 2.166 1.214 RESID 14 (A): C 179.300 179.527 -0.227 RESID 14 (A): CA 54.400 54.054 0.346 RESID 14 (A): CB 18.700 17.949 0.751 RESID 14 (A): H 7.460 7.724 -0.264 RESID 15 (F): N 115.400 115.615 -0.215 RESID 15 (F): HA 3.850 4.066 -0.216 RESID 15 (F): C 177.000 178.251 -1.251 RESID 15 (F): CA 57.700 61.159 -3.459 RESID 15 (F): CB 37.500 38.691 -1.191 RESID 15 (F): H 7.380 7.974 -0.594 RESID 16 (E): N 118.800 117.609 1.191 RESID 16 (E): HA 3.660 3.784 -0.124 RESID 16 (E): C 178.700 178.783 -0.083 RESID 16 (E): CA 59.800 59.865 -0.065 RESID 16 (E): CB 29.100 29.144 -0.044 RESID 16 (E): H 7.990 8.362 -0.372 RESID 17 (K): N 118.200 119.347 -1.147 RESID 17 (K): HA 3.780 4.035 -0.255 RESID 17 (K): C 179.000 179.198 -0.198 RESID 17 (K): CA 59.600 59.366 0.234 RESID 17 (K): CB 32.400 32.320 0.080 RESID 17 (K): H 7.550 8.059 -0.509 RESID 18 (A): N 122.400 121.979 0.421 RESID 18 (A): HA 3.890 3.971 -0.081 RESID 18 (A): C 178.900 179.772 -0.872 RESID 18 (A): CA 54.800 54.684 0.116 RESID 18 (A): CB 17.100 17.413 -0.313 RESID 18 (A): H 8.060 7.840 0.220 RESID 19 (L): N 118.700 120.108 -1.408 RESID 19 (L): HA 3.690 4.041 -0.351 RESID 19 (L): C 177.700 178.008 -0.308 RESID 19 (L): CA 57.900 57.377 0.523 RESID 19 (L): CB 41.700 41.712 -0.012 RESID 19 (L): H 8.280 7.758 0.522 RESID 20 (K): N 116.600 119.358 -2.758 RESID 20 (K): HA 3.780 3.824 -0.044 RESID 20 (K): C 179.700 178.861 0.839 RESID 20 (K): CA 60.000 59.947 0.053 RESID 20 (K): CB 32.400 32.265 0.135 RESID 20 (K): H 7.760 8.362 -0.602 RESID 21 (E): N 118.700 119.131 -0.431 RESID 21 (E): HA 4.300 4.063 0.237 RESID 21 (E): C 178.500 179.931 -1.431 RESID 21 (E): CA 58.400 59.402 -1.002 RESID 21 (E): CB 29.100 29.377 -0.277 RESID 21 (E): H 7.750 8.141 -0.391 RESID 22 (M): N 119.100 119.239 -0.139 RESID 22 (M): HA 4.390 4.209 0.181 RESID 22 (M): C 178.800 178.669 0.131 RESID 22 (M): CA 57.300 58.662 -1.362 RESID 22 (M): CB 31.200 32.982 -1.782 RESID 22 (M): H 8.300 7.799 0.501 RESID 23 (I): N 120.200 119.447 0.753 RESID 23 (I): HA 3.550 3.677 -0.127 RESID 23 (I): C 177.600 177.956 -0.356 RESID 23 (I): CA 66.100 65.081 1.019 RESID 23 (I): CB 37.700 37.350 0.350 RESID 23 (I): H 8.460 8.249 0.211 RESID 24 (R): N 120.200 121.158 -0.958 RESID 24 (R): HA 3.890 3.904 -0.014 RESID 24 (R): C 179.400 178.936 0.464 RESID 24 (R): CA 59.900 60.057 -0.157 RESID 24 (R): CB 30.200 30.049 0.151 RESID 24 (R): H 7.720 8.271 -0.551 RESID 25 (Q): N 117.100 118.372 -1.272 RESID 25 (Q): HA 3.930 4.098 -0.168 RESID 25 (Q): C 177.600 178.416 -0.816 RESID 25 (Q): CA 58.000 58.721 -0.721 RESID 25 (Q): CB 27.800 28.344 -0.544 RESID 25 (Q): H 8.190 7.757 0.433 RESID 26 (A): N 120.300 122.838 -2.538 RESID 26 (A): HA 3.690 4.289 -0.599 RESID 26 (A): C 179.400 179.987 -0.587 RESID 26 (A): CA 54.200 55.127 -0.927 RESID 26 (A): CB 18.300 18.371 -0.071 RESID 26 (A): H 8.240 8.549 -0.309 RESID 27 (R): N 117.500 117.737 -0.237 RESID 27 (R): HA 4.070 4.144 -0.074 RESID 27 (R): C 178.900 178.351 0.549 RESID 27 (R): CA 58.500 59.481 -0.981 RESID 27 (R): CB 29.700 30.041 -0.341 RESID 27 (R): H 8.080 8.442 -0.362 RESID 28 (K): N 119.100 117.116 1.984 RESID 28 (K): HA 4.000 4.138 -0.138 RESID 28 (K): C 176.900 176.180 0.720 RESID 28 (K): CA 58.600 57.607 0.993 RESID 28 (K): CB 32.100 32.630 -0.530 RESID 28 (K): H 7.520 7.610 -0.090 RESID 29 (F): N 114.500 118.154 -3.654 RESID 29 (F): HA 4.930 4.885 0.045 RESID 29 (F): C 173.600 175.966 -2.366 RESID 29 (F): CA 55.800 57.431 -1.631 RESID 29 (F): CB 39.000 41.946 -2.946 RESID 29 (F): H 7.010 7.846 -0.836 RESID 30 (A): N 121.600 122.048 -0.448 RESID 30 (A): HA 4.130 4.472 -0.342 RESID 30 (A): C 176.700 177.811 -1.111 RESID 30 (A): CA 52.900 52.622 0.278 RESID 30 (A): CB 17.000 19.881 -2.881 RESID 30 (A): H 7.830 8.595 -0.765 RESID 31 (G): N 105.400 106.880 -1.480 RESID 31 (G): C 173.100 172.909 0.191 RESID 31 (G): CA 45.100 45.366 -0.266 RESID 31 (G): H 7.950 7.966 -0.016 RESID 32 (T): N 115.700 117.684 -1.984 RESID 32 (T): HA 4.580 4.953 -0.373 RESID 32 (T): C 173.100 173.400 -0.300 RESID 32 (T): CA 61.900 62.115 -0.215 RESID 32 (T): CB 70.500 70.536 -0.036 RESID 32 (T): H 8.220 8.638 -0.418 RESID 33 (V): N 125.300 124.320 0.980 RESID 33 (V): HA 5.150 5.060 0.090 RESID 33 (V): C 175.300 174.267 1.033 RESID 33 (V): CA 60.800 60.705 0.095 RESID 33 (V): CB 34.300 34.698 -0.398 RESID 33 (V): H 8.610 8.670 -0.060 RESID 34 (T): N 120.200 122.300 -2.100 RESID 34 (T): HA 4.670 5.200 -0.530 RESID 34 (T): CA 60.200 59.359 0.841 RESID 34 (T): CB 71.600 71.754 -0.154 RESID 34 (T): H 8.890 8.822 0.068 RESID 35 (Y): N 118.100 122.910 -4.810 RESID 35 (Y): HA 5.720 5.978 -0.258 RESID 35 (Y): C 174.400 172.975 1.425 RESID 35 (Y): CA 56.200 55.533 0.667 RESID 35 (Y): CB 41.800 42.188 -0.388 RESID 35 (Y): H 8.360 8.537 -0.177 RESID 36 (T): N 115.200 115.356 -0.156 RESID 36 (T): HA 4.400 5.066 -0.666 RESID 36 (T): CA 60.200 60.065 0.135 RESID 36 (T): CB 71.800 71.480 0.320 RESID 36 (T): H 9.020 9.022 -0.002 RESID 37 (L): N 129.300 129.318 -0.018 RESID 37 (L): HA 5.020 5.028 -0.008 RESID 37 (L): C 174.900 174.961 -0.061 RESID 37 (L): CA 54.400 53.371 1.029 RESID 37 (L): CB 43.800 42.753 1.047 RESID 37 (L): H 8.850 8.991 -0.141 RESID 38 (D): N 127.200 124.873 2.327 RESID 38 (D): HA 4.850 4.897 -0.047 RESID 38 (D): CA 53.000 52.469 0.531 RESID 38 (D): CB 42.300 41.677 0.623 RESID 38 (D): H 8.740 8.981 -0.241 RESID 39 (G): N 114.000 115.369 -1.369 RESID 39 (G): C 174.000 174.646 -0.646 RESID 39 (G): CA 47.400 47.240 0.160 RESID 39 (G): H 8.700 8.868 -0.168 RESID 40 (N): N 124.400 124.581 -0.181 RESID 40 (N): HA 5.070 4.973 0.097 RESID 40 (N): C 173.100 173.736 -0.636 RESID 40 (N): CA 53.200 53.057 0.143 RESID 40 (N): CB 39.300 39.148 0.152 RESID 40 (N): H 8.740 8.701 0.039 RESID 41 (D): N 118.500 120.569 -2.069 RESID 41 (D): HA 5.410 5.450 -0.040 RESID 41 (D): C 173.600 174.044 -0.444 RESID 41 (D): CA 53.700 53.075 0.625 RESID 41 (D): CB 43.800 44.765 -0.965 RESID 41 (D): H 7.980 7.497 0.483 RESID 42 (L): N 125.100 125.639 -0.539 RESID 42 (L): HA 4.960 5.155 -0.195 RESID 42 (L): C 173.600 174.020 -0.420 RESID 42 (L): CA 53.400 54.294 -0.894 RESID 42 (L): CB 43.700 46.039 -2.339 RESID 42 (L): H 8.520 8.992 -0.472 RESID 43 (E): N 127.800 128.561 -0.761 RESID 43 (E): HA 5.280 5.251 0.029 RESID 43 (E): C 174.900 175.174 -0.274 RESID 43 (E): CA 54.500 55.113 -0.613 RESID 43 (E): CB 32.000 32.690 -0.690 RESID 43 (E): H 8.990 9.092 -0.102 RESID 44 (I): N 126.300 126.315 -0.015 RESID 44 (I): HA 4.760 4.911 -0.151 RESID 44 (I): C 173.800 174.478 -0.678 RESID 44 (I): CA 60.000 60.598 -0.598 RESID 44 (I): CB 41.200 40.187 1.013 RESID 44 (I): H 9.590 8.928 0.662 RESID 45 (R): N 127.800 128.764 -0.964 RESID 45 (R): HA 5.250 4.865 0.385 RESID 45 (R): C 175.300 174.972 0.328 RESID 45 (R): CA 55.000 55.608 -0.608 RESID 45 (R): CB 31.700 31.374 0.326 RESID 45 (R): H 9.130 9.229 -0.099 RESID 46 (I): N 125.800 128.787 -2.987 RESID 46 (I): HA 5.150 5.020 0.130 RESID 46 (I): C 175.600 175.144 0.456 RESID 46 (I): CA 60.100 60.133 -0.033 RESID 46 (I): CB 39.900 39.743 0.157 RESID 46 (I): H 9.180 9.059 0.121 RESID 47 (T): N 118.800 120.870 -2.070 RESID 47 (T): HA 5.010 4.796 0.214 RESID 47 (T): C 174.300 174.902 -0.602 RESID 47 (T): CA 60.100 60.888 -0.788 RESID 47 (T): CB 70.900 71.626 -0.726 RESID 47 (T): H 9.020 8.950 0.070 RESID 48 (G): N 109.000 114.799 -5.799 RESID 48 (G): C 174.700 174.581 0.119 RESID 48 (G): CA 46.200 45.334 0.866 RESID 48 (G): H 8.350 8.122 0.228 RESID 49 (V): N 114.200 119.350 -5.150 RESID 49 (V): HA 4.260 3.972 0.288 RESID 49 (V): CA 58.200 60.687 -2.487 RESID 49 (V): CB 32.500 31.203 1.297 RESID 49 (V): H 7.760 7.682 0.078 RESID 50 (P): HA 4.580 4.483 0.097 RESID 50 (P): C 177.200 177.842 -0.642 RESID 50 (P): CA 61.800 62.569 -0.769 RESID 50 (P): CB 32.500 32.730 -0.230 RESID 51 (E): N 123.400 122.119 1.281 RESID 51 (E): HA 4.000 3.980 0.020 RESID 51 (E): C 178.500 178.635 -0.135 RESID 51 (E): CA 59.500 59.260 0.240 RESID 51 (E): CB 29.300 28.925 0.375 RESID 51 (E): H 8.890 8.615 0.275 RESID 52 (Q): N 115.200 118.669 -3.469 RESID 52 (Q): HA 4.100 4.073 0.027 RESID 52 (Q): C 177.300 177.819 -0.519 RESID 52 (Q): CA 58.600 58.796 -0.196 RESID 52 (Q): CB 27.700 27.749 -0.049 RESID 52 (Q): H 8.910 8.267 0.643 RESID 53 (V): N 114.900 120.705 -5.805 RESID 53 (V): HA 4.120 3.675 0.445 RESID 53 (V): C 176.100 177.405 -1.305 RESID 53 (V): CA 62.100 66.374 -4.274 RESID 53 (V): CB 31.900 31.192 0.708 RESID 53 (V): H 7.080 7.386 -0.306 RESID 54 (R): N 121.500 120.189 1.311 RESID 54 (R): HA 3.620 3.875 -0.255 RESID 54 (R): C 177.100 178.396 -1.296 RESID 54 (R): CA 60.400 59.737 0.663 RESID 54 (R): CB 29.700 29.884 -0.184 RESID 54 (R): H 7.510 8.198 -0.688 RESID 55 (K): N 116.800 117.847 -1.047 RESID 55 (K): HA 3.890 4.004 -0.114 RESID 55 (K): C 176.000 178.702 -2.702 RESID 55 (K): CA 59.600 59.169 0.431 RESID 55 (K): CB 31.800 31.851 -0.051 RESID 55 (K): H 8.170 8.128 0.042 RESID 56 (E): N 120.200 119.636 0.564 RESID 56 (E): HA 4.050 4.089 -0.039 RESID 56 (E): CA 59.100 58.839 0.261 RESID 56 (E): CB 29.200 30.157 -0.957 RESID 56 (E): H 7.600 7.760 -0.160 RESID 57 (L): N 120.200 120.290 -0.090 RESID 57 (L): HA 3.970 4.015 -0.045 RESID 57 (L): C 178.300 178.937 -0.637 RESID 57 (L): CA 57.700 57.837 -0.137 RESID 57 (L): CB 42.000 40.884 1.116 RESID 57 (L): H 7.980 8.355 -0.375 RESID 58 (A): N 120.600 121.981 -1.381 RESID 58 (A): HA 3.400 3.765 -0.365 RESID 58 (A): C 178.600 178.749 -0.149 RESID 58 (A): CA 55.200 55.388 -0.188 RESID 58 (A): CB 17.600 19.061 -1.461 RESID 58 (A): H 7.820 8.289 -0.469 RESID 59 (K): N 116.600 118.654 -2.054 RESID 59 (K): HA 3.990 3.885 0.105 RESID 59 (K): C 179.900 178.202 1.698 RESID 59 (K): CA 59.400 59.839 -0.439 RESID 59 (K): CB 32.000 32.627 -0.627 RESID 59 (K): H 7.630 7.586 0.044 RESID 60 (E): N 120.700 118.724 1.976 RESID 60 (E): HA 4.390 4.082 0.308 RESID 60 (E): C 178.100 178.306 -0.206 RESID 60 (E): CA 58.100 59.443 -1.343 RESID 60 (E): CB 28.800 29.214 -0.414 RESID 60 (E): H 7.950 7.930 0.020 RESID 61 (A): N 122.400 122.119 0.281 RESID 61 (A): HA 4.160 4.297 -0.137 RESID 61 (A): C 179.100 180.207 -1.107 RESID 61 (A): CA 56.000 54.956 1.044 RESID 61 (A): CB 17.300 18.382 -1.082 RESID 61 (A): H 8.300 8.516 -0.216 RESID 62 (E): N 115.600 117.939 -2.339 RESID 62 (E): HA 4.040 4.109 -0.069 RESID 62 (E): C 179.200 179.118 0.082 RESID 62 (E): CA 59.200 59.471 -0.271 RESID 62 (E): CB 29.300 29.210 0.090 RESID 62 (E): H 8.100 8.053 0.047 RESID 63 (R): N 122.800 120.714 2.086 RESID 63 (R): HA 4.040 4.085 -0.045 RESID 63 (R): C 179.100 178.966 0.134 RESID 63 (R): CA 59.600 58.882 0.718 RESID 63 (R): CB 29.800 29.824 -0.024 RESID 63 (R): H 8.250 7.672 0.578 RESID 64 (L): N 120.800 120.139 0.661 RESID 64 (L): HA 3.870 3.991 -0.121 RESID 64 (L): C 178.200 179.120 -0.920 RESID 64 (L): CA 57.500 58.006 -0.506 RESID 64 (L): CB 42.300 41.684 0.616 RESID 64 (L): H 8.460 8.505 -0.045 RESID 65 (A): N 120.200 121.617 -1.417 RESID 65 (A): HA 4.050 4.198 -0.148 RESID 65 (A): C 179.500 179.880 -0.380 RESID 65 (A): CA 55.200 55.903 -0.703 RESID 65 (A): CB 17.900 18.413 -0.513 RESID 65 (A): H 8.190 8.444 -0.254 RESID 66 (K): N 116.500 117.491 -0.991 RESID 66 (K): HA 4.190 4.043 0.147 RESID 66 (K): C 178.800 179.682 -0.882 RESID 66 (K): CA 58.900 59.543 -0.643 RESID 66 (K): CB 32.300 32.244 0.056 RESID 66 (K): H 7.700 7.826 -0.126 RESID 67 (E): N 120.200 120.743 -0.543 RESID 67 (E): HA 3.840 3.888 -0.048 RESID 67 (E): C 178.000 177.325 0.675 RESID 67 (E): CA 59.100 59.099 0.001 RESID 67 (E): CB 29.300 29.294 0.006 RESID 67 (E): H 8.270 8.088 0.182 RESID 68 (F): N 113.400 116.225 -2.825 RESID 68 (F): HA 4.760 4.618 0.142 RESID 68 (F): C 174.400 174.582 -0.182 RESID 68 (F): CA 56.300 57.243 -0.943 RESID 68 (F): CB 39.400 38.782 0.618 RESID 68 (F): H 7.800 7.188 0.612 RESID 69 (N): N 118.200 113.669 4.531 RESID 69 (N): HA 4.510 4.345 0.165 RESID 69 (N): CA 54.200 54.527 -0.327 RESID 69 (N): CB 37.000 37.094 -0.094 RESID 69 (N): H 7.950 7.952 -0.002 RESID 70 (I): N 113.900 115.347 -1.447 RESID 70 (I): HA 4.950 4.672 0.278 RESID 70 (I): CA 59.800 59.094 0.706 RESID 70 (I): CB 40.000 40.061 -0.061 RESID 70 (I): H 8.480 7.796 0.684 RESID 71 (T): N 113.600 117.803 -4.203 RESID 71 (T): HA 4.820 4.915 -0.095 RESID 71 (T): C 173.500 173.367 0.133 RESID 71 (T): CA 61.500 61.929 -0.429 RESID 71 (T): CB 71.200 70.470 0.730 RESID 71 (T): H 8.520 8.643 -0.123 RESID 72 (V): N 122.600 128.171 -5.571 RESID 72 (V): HA 5.330 4.886 0.444 RESID 72 (V): C 173.200 174.861 -1.661 RESID 72 (V): CA 59.200 59.516 -0.316 RESID 72 (V): CB 35.800 34.266 1.534 RESID 72 (V): H 8.720 9.077 -0.357 RESID 73 (T): N 119.300 120.677 -1.377 RESID 73 (T): HA 4.410 5.155 -0.745 RESID 73 (T): CA 60.100 60.149 -0.049 RESID 73 (T): CB 71.800 71.006 0.794 RESID 73 (T): H 8.430 9.151 -0.721 RESID 74 (Y): N 118.100 119.436 -1.336 RESID 74 (Y): HA 5.530 6.233 -0.703 RESID 74 (Y): CA 55.900 55.260 0.640 RESID 74 (Y): CB 41.600 41.773 -0.173 RESID 74 (Y): H 8.120 8.395 -0.275 RESID 75 (T): N 115.000 118.690 -3.690 RESID 75 (T): HA 4.590 4.899 -0.309 RESID 75 (T): CA 60.700 62.078 -1.378 RESID 75 (T): CB 71.700 69.704 1.996 RESID 75 (T): H 8.810 8.891 -0.081 RESID 76 (I): N 124.400 128.114 -3.714 RESID 76 (I): HA 4.800 5.152 -0.352 RESID 76 (I): C 175.300 175.230 0.070 RESID 76 (I): CA 59.900 59.704 0.196 RESID 76 (I): CB 39.500 40.855 -1.355 RESID 76 (I): H 8.650 9.236 -0.586 RESID 77 (R): N 125.900 124.811 1.089 RESID 77 (R): HA 4.570 5.113 -0.543 RESID 77 (R): CA 55.100 54.549 0.551 RESID 77 (R): CB 32.500 33.672 -1.172 RESID 77 (R): H 8.680 8.887 -0.207 RESID 78 (L): N 124.400 120.954 3.446 RESID 78 (L): HA 4.320 5.077 -0.757 RESID 78 (L): C 177.000 175.371 1.629 RESID 78 (L): CA 55.200 52.823 2.377 RESID 78 (L): CB 42.200 45.727 -3.527 RESID 78 (L): H 8.500 9.041 -0.541 RESID 79 (E): N 121.300 121.574 -0.274 RESID 79 (E): HA 4.150 4.169 -0.019 RESID 79 (E): C 173.700 175.573 -1.873 RESID 79 (E): CA 55.400 56.185 -0.785 RESID 79 (E): CB 30.100 29.529 0.571 RESID 79 (E): H 8.310 8.430 -0.120 RESID 80 (H): N 125.300 123.251 2.049 RESID 80 (H): HA 4.580 5.132 -0.552 RESID 80 (H): CA 57.100 54.258 2.842 RESID 80 (H): CB 30.300 31.231 -0.931 RESID 80 (H): H 8.090 7.831 0.259 N HA C CA CB H RESID 2 (E): 0.143 -0.003 -0.707 -0.441 -1.151 0.143 RESID 3 (M): -0.064 0.184 -1.484 0.383 2.496 -0.064 RESID 4 (D): -0.591 0.511 0.005 -1.080 0.155 -0.591 RESID 5 (I): 0.260 -0.038 -0.635 -0.010 3.120 0.260 RESID 6 (R): -0.103 -0.093 0.727 0.130 -0.521 -0.103 RESID 7 (F): 0.483 0.740 -0.133 -1.086 0.954 0.483 RESID 8 (R): -0.558 0.464 0.217 -0.513 0.063 -0.558 RESID 9 (G): 0.184 9999.999 0.179 -0.677 9999.999 0.184 RESID 10 (D): -0.364 -0.587 1.132 0.531 -0.770 -0.364 RESID 11 (D): -1.084 -0.336 -0.376 -1.425 -3.193 -1.084 RESID 12 (L): -0.120 -0.336 0.528 -0.314 0.273 -0.120 RESID 13 (E): 0.132 -0.087 -0.616 -0.129 0.884 0.132 RESID 14 (A): -0.264 1.214 -0.227 0.346 0.751 -0.264 RESID 15 (F): -0.594 -0.216 -1.251 -3.459 -1.191 -0.594 RESID 16 (E): -0.372 -0.124 -0.083 -0.065 -0.044 -0.372 RESID 17 (K): -0.509 -0.255 -0.198 0.234 0.080 -0.509 RESID 18 (A): 0.220 -0.081 -0.872 0.116 -0.313 0.220 RESID 19 (L): 0.522 -0.351 -0.308 0.523 -0.012 0.522 RESID 20 (K): -0.602 -0.044 0.839 0.053 0.135 -0.602 RESID 21 (E): -0.391 0.237 -1.431 -1.002 -0.277 -0.391 RESID 22 (M): 0.501 0.181 0.131 -1.362 -1.782 0.501 RESID 23 (I): 0.211 -0.127 -0.356 1.019 0.350 0.211 RESID 24 (R): -0.551 -0.014 0.464 -0.157 0.151 -0.551 RESID 25 (Q): 0.433 -0.168 -0.816 -0.721 -0.544 0.433 RESID 26 (A): -0.309 -0.599 -0.587 -0.927 -0.071 -0.309 RESID 27 (R): -0.362 -0.074 0.549 -0.981 -0.341 -0.362 RESID 28 (K): -0.090 -0.138 0.720 0.993 -0.530 -0.090 RESID 29 (F): -0.836 0.045 -2.366 -1.631 -2.946 -0.836 RESID 30 (A): -0.765 -0.342 -1.111 0.278 -2.881 -0.765 RESID 31 (G): -0.016 9999.999 0.191 -0.266 9999.999 -0.016 RESID 32 (T): -0.418 -0.373 -0.300 -0.215 -0.036 -0.418 RESID 33 (V): -0.060 0.090 1.033 0.095 -0.398 -0.060 RESID 34 (T): 0.068 -0.530 9999.999 0.841 -0.154 0.068 RESID 35 (Y): -0.177 -0.258 1.425 0.667 -0.388 -0.177 RESID 36 (T): -0.002 -0.666 9999.999 0.135 0.320 -0.002 RESID 37 (L): -0.141 -0.008 -0.061 1.029 1.047 -0.141 RESID 38 (D): -0.241 -0.047 9999.999 0.531 0.623 -0.241 RESID 39 (G): -0.168 9999.999 -0.646 0.160 9999.999 -0.168 RESID 40 (N): 0.039 0.097 -0.636 0.143 0.152 0.039 RESID 41 (D): 0.483 -0.040 -0.444 0.625 -0.965 0.483 RESID 42 (L): -0.472 -0.195 -0.420 -0.894 -2.339 -0.472 RESID 43 (E): -0.102 0.029 -0.274 -0.613 -0.690 -0.102 RESID 44 (I): 0.662 -0.151 -0.678 -0.598 1.013 0.662 RESID 45 (R): -0.099 0.385 0.328 -0.608 0.326 -0.099 RESID 46 (I): 0.121 0.130 0.456 -0.033 0.157 0.121 RESID 47 (T): 0.070 0.214 -0.602 -0.788 -0.726 0.070 RESID 48 (G): 0.228 9999.999 0.119 0.866 9999.999 0.228 RESID 49 (V): 0.078 0.288 9999.999 -2.487 1.297 0.078 RESID 50 (P): 9999.999 0.097 -0.642 -0.769 -0.230 9999.999 RESID 51 (E): 0.275 0.020 -0.135 0.240 0.375 0.275 RESID 52 (Q): 0.643 0.027 -0.519 -0.196 -0.049 0.643 RESID 53 (V): -0.306 0.445 -1.305 -4.274 0.708 -0.306 RESID 54 (R): -0.688 -0.255 -1.296 0.663 -0.184 -0.688 RESID 55 (K): 0.042 -0.114 -2.702 0.431 -0.051 0.042 RESID 56 (E): -0.160 -0.039 9999.999 0.261 -0.957 -0.160 RESID 57 (L): -0.375 -0.045 -0.637 -0.137 1.116 -0.375 RESID 58 (A): -0.469 -0.365 -0.149 -0.188 -1.461 -0.469 RESID 59 (K): 0.044 0.105 1.698 -0.439 -0.627 0.044 RESID 60 (E): 0.020 0.308 -0.206 -1.343 -0.414 0.020 RESID 61 (A): -0.216 -0.137 -1.107 1.044 -1.082 -0.216 RESID 62 (E): 0.047 -0.069 0.082 -0.271 0.090 0.047 RESID 63 (R): 0.578 -0.045 0.134 0.718 -0.024 0.578 RESID 64 (L): -0.045 -0.121 -0.920 -0.506 0.616 -0.045 RESID 65 (A): -0.254 -0.148 -0.380 -0.703 -0.513 -0.254 RESID 66 (K): -0.126 0.147 -0.882 -0.643 0.056 -0.126 RESID 67 (E): 0.182 -0.048 0.675 0.001 0.006 0.182 RESID 68 (F): 0.612 0.142 -0.182 -0.943 0.618 0.612 RESID 69 (N): -0.002 0.165 9999.999 -0.327 -0.094 -0.002 RESID 70 (I): 0.684 0.278 9999.999 0.706 -0.061 0.684 RESID 71 (T): -0.123 -0.095 0.133 -0.429 0.730 -0.123 RESID 72 (V): -0.357 0.444 -1.661 -0.316 1.534 -0.357 RESID 73 (T): -0.721 -0.745 9999.999 -0.049 0.794 -0.721 RESID 74 (Y): -0.275 -0.703 9999.999 0.640 -0.173 -0.275 RESID 75 (T): -0.081 -0.309 9999.999 -1.378 1.996 -0.081 RESID 76 (I): -0.586 -0.352 0.070 0.196 -1.355 -0.586 RESID 77 (R): -0.207 -0.543 9999.999 0.551 -1.172 -0.207 RESID 78 (L): -0.541 -0.757 1.629 2.377 -3.527 -0.541 RESID 79 (E): -0.120 -0.019 -1.873 -0.785 0.571 -0.120 RESID 80 (H): 0.259 -0.552 9999.999 2.842 -0.931 0.259 Std.dev. of prediction error for N: 2.12039 ppm Average of prediction error for N: 1.1153 (> 3*2.12039/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.39918 ppm RMS(OBS, PRED) for HA (n=83): 0.338087 ppm RMS(OBS, PRED) for C (n=67): 0.895617 ppm RMS(OBS, PRED) for CA (n=79): 1.03854 ppm RMS(OBS, PRED) for CB (n=75): 1.14906 ppm RMS(OBS, PRED) for H (n=78): 0.393757 ppm ############################################################################ For conformer 17: Atom Original SPARTA Difference RESID 2 (E): N 121.100 124.196 -3.096 RESID 2 (E): HA 5.260 5.364 -0.104 RESID 2 (E): C 174.300 174.295 0.005 RESID 2 (E): CA 54.300 54.737 -0.437 RESID 2 (E): CB 32.400 33.665 -1.265 RESID 2 (E): H 8.720 8.402 0.318 RESID 3 (M): N 122.600 126.074 -3.474 RESID 3 (M): HA 5.120 5.094 0.026 RESID 3 (M): C 172.600 173.689 -1.089 RESID 3 (M): CA 54.600 54.306 0.294 RESID 3 (M): CB 37.000 35.604 1.396 RESID 3 (M): H 8.990 8.980 0.010 RESID 4 (D): N 126.300 128.335 -2.035 RESID 4 (D): HA 5.650 4.924 0.726 RESID 4 (D): C 175.000 175.035 -0.035 RESID 4 (D): CA 52.600 53.072 -0.472 RESID 4 (D): CB 41.800 42.416 -0.616 RESID 4 (D): H 8.810 9.280 -0.470 RESID 5 (I): N 124.600 127.091 -2.491 RESID 5 (I): HA 4.470 4.845 -0.375 RESID 5 (I): C 173.600 174.918 -1.318 RESID 5 (I): CA 60.500 60.461 0.039 RESID 5 (I): CB 41.100 40.072 1.028 RESID 5 (I): H 9.520 9.122 0.398 RESID 6 (R): N 127.500 126.126 1.374 RESID 6 (R): HA 5.410 5.113 0.297 RESID 6 (R): C 175.300 175.020 0.280 RESID 6 (R): CA 54.400 54.778 -0.378 RESID 6 (R): CB 32.500 32.803 -0.303 RESID 6 (R): H 8.970 8.785 0.185 RESID 7 (F): N 125.400 120.545 4.855 RESID 7 (F): HA 5.720 5.491 0.229 RESID 7 (F): C 174.800 174.821 -0.021 RESID 7 (F): CA 56.000 56.563 -0.563 RESID 7 (F): CB 42.300 42.145 0.155 RESID 7 (F): H 9.530 9.226 0.304 RESID 8 (R): N 121.100 122.252 -1.152 RESID 8 (R): HA 5.700 5.351 0.349 RESID 8 (R): C 175.400 175.374 0.026 RESID 8 (R): CA 54.500 55.063 -0.563 RESID 8 (R): CB 33.800 34.044 -0.244 RESID 8 (R): H 8.770 9.283 -0.513 RESID 9 (G): N 111.500 112.083 -0.583 RESID 9 (G): C 171.200 173.660 -2.460 RESID 9 (G): CA 45.200 45.935 -0.735 RESID 9 (G): H 8.630 8.091 0.539 RESID 10 (D): N 117.300 121.133 -3.833 RESID 10 (D): HA 4.710 4.757 -0.047 RESID 10 (D): C 175.300 175.887 -0.587 RESID 10 (D): CA 53.400 54.436 -1.036 RESID 10 (D): CB 41.400 42.345 -0.945 RESID 10 (D): H 8.230 8.857 -0.627 RESID 11 (D): N 119.000 119.807 -0.807 RESID 11 (D): HA 4.690 4.587 0.103 RESID 11 (D): C 175.500 176.515 -1.015 RESID 11 (D): CA 52.600 54.395 -1.795 RESID 11 (D): CB 41.500 41.329 0.171 RESID 11 (D): H 7.400 7.482 -0.082 RESID 12 (L): N 125.800 127.725 -1.925 RESID 12 (L): HA 3.850 4.023 -0.173 RESID 12 (L): C 179.100 177.830 1.270 RESID 12 (L): CA 57.800 58.955 -1.155 RESID 12 (L): CB 41.700 41.427 0.273 RESID 12 (L): H 8.520 8.708 -0.188 RESID 13 (E): N 119.800 118.516 1.284 RESID 13 (E): HA 3.980 4.004 -0.024 RESID 13 (E): C 178.600 179.040 -0.440 RESID 13 (E): CA 59.300 59.617 -0.317 RESID 13 (E): CB 29.100 29.596 -0.496 RESID 13 (E): H 8.140 8.625 -0.485 RESID 14 (A): N 122.200 121.208 0.992 RESID 14 (A): HA 3.380 3.244 0.136 RESID 14 (A): C 179.300 179.148 0.152 RESID 14 (A): CA 54.400 54.351 0.049 RESID 14 (A): CB 18.700 17.799 0.901 RESID 14 (A): H 7.460 7.976 -0.516 RESID 15 (F): N 115.400 120.007 -4.607 RESID 15 (F): HA 3.850 3.909 -0.059 RESID 15 (F): C 177.000 177.230 -0.230 RESID 15 (F): CA 57.700 61.261 -3.561 RESID 15 (F): CB 37.500 39.487 -1.987 RESID 15 (F): H 7.380 8.009 -0.629 RESID 16 (E): N 118.800 117.738 1.062 RESID 16 (E): HA 3.660 3.540 0.120 RESID 16 (E): C 178.700 178.468 0.232 RESID 16 (E): CA 59.800 58.874 0.926 RESID 16 (E): CB 29.100 28.722 0.378 RESID 16 (E): H 7.990 8.487 -0.497 RESID 17 (K): N 118.200 119.117 -0.917 RESID 17 (K): HA 3.780 3.900 -0.120 RESID 17 (K): C 179.000 178.495 0.505 RESID 17 (K): CA 59.600 59.057 0.543 RESID 17 (K): CB 32.400 31.987 0.413 RESID 17 (K): H 7.550 7.820 -0.270 RESID 18 (A): N 122.400 121.587 0.813 RESID 18 (A): HA 3.890 3.764 0.126 RESID 18 (A): C 178.900 179.516 -0.616 RESID 18 (A): CA 54.800 54.784 0.016 RESID 18 (A): CB 17.100 17.887 -0.787 RESID 18 (A): H 8.060 7.594 0.466 RESID 19 (L): N 118.700 119.187 -0.487 RESID 19 (L): HA 3.690 3.806 -0.116 RESID 19 (L): C 177.700 178.146 -0.446 RESID 19 (L): CA 57.900 57.630 0.270 RESID 19 (L): CB 41.700 40.918 0.782 RESID 19 (L): H 8.280 7.572 0.708 RESID 20 (K): N 116.600 118.447 -1.847 RESID 20 (K): HA 3.780 3.821 -0.041 RESID 20 (K): C 179.700 178.674 1.026 RESID 20 (K): CA 60.000 59.704 0.296 RESID 20 (K): CB 32.400 32.391 0.009 RESID 20 (K): H 7.760 7.726 0.034 RESID 21 (E): N 118.700 119.170 -0.470 RESID 21 (E): HA 4.300 4.030 0.270 RESID 21 (E): C 178.500 179.595 -1.095 RESID 21 (E): CA 58.400 59.420 -1.020 RESID 21 (E): CB 29.100 29.717 -0.617 RESID 21 (E): H 7.750 7.812 -0.062 RESID 22 (M): N 119.100 119.339 -0.239 RESID 22 (M): HA 4.390 4.117 0.273 RESID 22 (M): C 178.800 178.708 0.092 RESID 22 (M): CA 57.300 58.497 -1.197 RESID 22 (M): CB 31.200 32.677 -1.477 RESID 22 (M): H 8.300 8.108 0.192 RESID 23 (I): N 120.200 119.321 0.879 RESID 23 (I): HA 3.550 3.624 -0.074 RESID 23 (I): C 177.600 178.048 -0.448 RESID 23 (I): CA 66.100 64.996 1.104 RESID 23 (I): CB 37.700 37.750 -0.050 RESID 23 (I): H 8.460 7.943 0.517 RESID 24 (R): N 120.200 120.901 -0.701 RESID 24 (R): HA 3.890 3.859 0.031 RESID 24 (R): C 179.400 178.463 0.937 RESID 24 (R): CA 59.900 59.583 0.317 RESID 24 (R): CB 30.200 29.995 0.205 RESID 24 (R): H 7.720 8.228 -0.508 RESID 25 (Q): N 117.100 118.831 -1.731 RESID 25 (Q): HA 3.930 4.108 -0.178 RESID 25 (Q): C 177.600 178.679 -1.079 RESID 25 (Q): CA 58.000 58.621 -0.621 RESID 25 (Q): CB 27.800 28.896 -1.096 RESID 25 (Q): H 8.190 7.912 0.278 RESID 26 (A): N 120.300 122.147 -1.847 RESID 26 (A): HA 3.690 4.288 -0.598 RESID 26 (A): C 179.400 179.948 -0.548 RESID 26 (A): CA 54.200 55.223 -1.023 RESID 26 (A): CB 18.300 18.424 -0.124 RESID 26 (A): H 8.240 8.105 0.135 RESID 27 (R): N 117.500 117.789 -0.289 RESID 27 (R): HA 4.070 4.121 -0.051 RESID 27 (R): C 178.900 178.755 0.145 RESID 27 (R): CA 58.500 59.436 -0.936 RESID 27 (R): CB 29.700 29.999 -0.299 RESID 27 (R): H 8.080 7.999 0.081 RESID 28 (K): N 119.100 117.488 1.612 RESID 28 (K): HA 4.000 4.054 -0.054 RESID 28 (K): C 176.900 175.923 0.977 RESID 28 (K): CA 58.600 58.231 0.369 RESID 28 (K): CB 32.100 32.509 -0.409 RESID 28 (K): H 7.520 7.276 0.244 RESID 29 (F): N 114.500 116.976 -2.476 RESID 29 (F): HA 4.930 4.843 0.087 RESID 29 (F): C 173.600 175.892 -2.292 RESID 29 (F): CA 55.800 57.580 -1.780 RESID 29 (F): CB 39.000 41.669 -2.669 RESID 29 (F): H 7.010 8.003 -0.993 RESID 30 (A): N 121.600 122.604 -1.004 RESID 30 (A): HA 4.130 4.499 -0.369 RESID 30 (A): C 176.700 176.596 0.104 RESID 30 (A): CA 52.900 52.351 0.549 RESID 30 (A): CB 17.000 18.776 -1.776 RESID 30 (A): H 7.830 8.667 -0.837 RESID 31 (G): N 105.400 107.361 -1.961 RESID 31 (G): C 173.100 172.397 0.703 RESID 31 (G): CA 45.100 43.982 1.118 RESID 31 (G): H 7.950 8.115 -0.165 RESID 32 (T): N 115.700 116.098 -0.398 RESID 32 (T): HA 4.580 5.063 -0.483 RESID 32 (T): C 173.100 173.347 -0.247 RESID 32 (T): CA 61.900 61.487 0.413 RESID 32 (T): CB 70.500 71.645 -1.145 RESID 32 (T): H 8.220 8.790 -0.570 RESID 33 (V): N 125.300 127.147 -1.847 RESID 33 (V): HA 5.150 4.813 0.337 RESID 33 (V): C 175.300 175.166 0.134 RESID 33 (V): CA 60.800 61.393 -0.593 RESID 33 (V): CB 34.300 32.679 1.621 RESID 33 (V): H 8.610 9.012 -0.402 RESID 34 (T): N 120.200 122.502 -2.302 RESID 34 (T): HA 4.670 5.152 -0.482 RESID 34 (T): CA 60.200 60.309 -0.109 RESID 34 (T): CB 71.600 71.614 -0.014 RESID 34 (T): H 8.890 9.157 -0.267 RESID 35 (Y): N 118.100 121.769 -3.669 RESID 35 (Y): HA 5.720 6.048 -0.328 RESID 35 (Y): C 174.400 172.749 1.651 RESID 35 (Y): CA 56.200 56.105 0.095 RESID 35 (Y): CB 41.800 41.920 -0.120 RESID 35 (Y): H 8.360 8.713 -0.353 RESID 36 (T): N 115.200 115.421 -0.221 RESID 36 (T): HA 4.400 5.168 -0.768 RESID 36 (T): CA 60.200 59.811 0.389 RESID 36 (T): CB 71.800 71.594 0.206 RESID 36 (T): H 9.020 8.715 0.305 RESID 37 (L): N 129.300 128.469 0.831 RESID 37 (L): HA 5.020 5.283 -0.263 RESID 37 (L): C 174.900 175.793 -0.893 RESID 37 (L): CA 54.400 53.564 0.836 RESID 37 (L): CB 43.800 44.115 -0.315 RESID 37 (L): H 8.850 8.936 -0.086 RESID 38 (D): N 127.200 123.716 3.484 RESID 38 (D): HA 4.850 4.875 -0.025 RESID 38 (D): CA 53.000 52.954 0.046 RESID 38 (D): CB 42.300 42.162 0.138 RESID 38 (D): H 8.740 8.718 0.022 RESID 39 (G): N 114.000 116.103 -2.103 RESID 39 (G): C 174.000 174.710 -0.710 RESID 39 (G): CA 47.400 47.290 0.110 RESID 39 (G): H 8.700 8.987 -0.287 RESID 40 (N): N 124.400 123.698 0.702 RESID 40 (N): HA 5.070 4.801 0.269 RESID 40 (N): C 173.100 174.437 -1.337 RESID 40 (N): CA 53.200 52.513 0.687 RESID 40 (N): CB 39.300 38.615 0.685 RESID 40 (N): H 8.740 8.366 0.374 RESID 41 (D): N 118.500 120.048 -1.548 RESID 41 (D): HA 5.410 5.265 0.145 RESID 41 (D): C 173.600 175.143 -1.543 RESID 41 (D): CA 53.700 52.795 0.905 RESID 41 (D): CB 43.800 43.741 0.059 RESID 41 (D): H 7.980 7.962 0.018 RESID 42 (L): N 125.100 125.564 -0.464 RESID 42 (L): HA 4.960 5.061 -0.101 RESID 42 (L): C 173.600 174.855 -1.255 RESID 42 (L): CA 53.400 54.224 -0.824 RESID 42 (L): CB 43.700 44.693 -0.993 RESID 42 (L): H 8.520 9.078 -0.558 RESID 43 (E): N 127.800 126.329 1.471 RESID 43 (E): HA 5.280 4.804 0.476 RESID 43 (E): C 174.900 175.817 -0.917 RESID 43 (E): CA 54.500 56.122 -1.622 RESID 43 (E): CB 32.000 30.734 1.266 RESID 43 (E): H 8.990 8.872 0.118 RESID 44 (I): N 126.300 126.079 0.221 RESID 44 (I): HA 4.760 4.869 -0.109 RESID 44 (I): C 173.800 174.247 -0.447 RESID 44 (I): CA 60.000 60.573 -0.573 RESID 44 (I): CB 41.200 39.799 1.401 RESID 44 (I): H 9.590 9.368 0.222 RESID 45 (R): N 127.800 129.336 -1.536 RESID 45 (R): HA 5.250 5.175 0.075 RESID 45 (R): C 175.300 174.722 0.578 RESID 45 (R): CA 55.000 54.644 0.356 RESID 45 (R): CB 31.700 33.054 -1.354 RESID 45 (R): H 9.130 9.643 -0.513 RESID 46 (I): N 125.800 127.298 -1.498 RESID 46 (I): HA 5.150 4.844 0.306 RESID 46 (I): C 175.600 174.700 0.900 RESID 46 (I): CA 60.100 60.016 0.084 RESID 46 (I): CB 39.900 39.184 0.716 RESID 46 (I): H 9.180 9.278 -0.098 RESID 47 (T): N 118.800 122.485 -3.685 RESID 47 (T): HA 5.010 4.784 0.226 RESID 47 (T): C 174.300 175.411 -1.111 RESID 47 (T): CA 60.100 61.059 -0.959 RESID 47 (T): CB 70.900 69.839 1.061 RESID 47 (T): H 9.020 8.852 0.168 RESID 48 (G): N 109.000 114.488 -5.488 RESID 48 (G): C 174.700 173.814 0.886 RESID 48 (G): CA 46.200 46.346 -0.146 RESID 48 (G): H 8.350 8.750 -0.400 RESID 49 (V): N 114.200 113.802 0.398 RESID 49 (V): HA 4.260 4.830 -0.570 RESID 49 (V): CA 58.200 58.026 0.174 RESID 49 (V): CB 32.500 33.923 -1.423 RESID 49 (V): H 7.760 7.804 -0.044 RESID 50 (P): HA 4.580 4.611 -0.031 RESID 50 (P): C 177.200 177.335 -0.135 RESID 50 (P): CA 61.800 62.310 -0.510 RESID 50 (P): CB 32.500 32.662 -0.162 RESID 51 (E): N 123.400 122.754 0.646 RESID 51 (E): HA 4.000 3.900 0.100 RESID 51 (E): C 178.500 178.343 0.157 RESID 51 (E): CA 59.500 59.593 -0.093 RESID 51 (E): CB 29.300 29.343 -0.043 RESID 51 (E): H 8.890 9.045 -0.155 RESID 52 (Q): N 115.200 116.591 -1.391 RESID 52 (Q): HA 4.100 4.080 0.020 RESID 52 (Q): C 177.300 177.517 -0.217 RESID 52 (Q): CA 58.600 58.138 0.462 RESID 52 (Q): CB 27.700 27.662 0.038 RESID 52 (Q): H 8.910 8.499 0.411 RESID 53 (V): N 114.900 119.745 -4.845 RESID 53 (V): HA 4.120 3.651 0.469 RESID 53 (V): C 176.100 177.424 -1.324 RESID 53 (V): CA 62.100 65.534 -3.434 RESID 53 (V): CB 31.900 31.325 0.575 RESID 53 (V): H 7.080 7.317 -0.237 RESID 54 (R): N 121.500 120.284 1.216 RESID 54 (R): HA 3.620 3.896 -0.276 RESID 54 (R): C 177.100 178.699 -1.599 RESID 54 (R): CA 60.400 59.753 0.647 RESID 54 (R): CB 29.700 30.015 -0.315 RESID 54 (R): H 7.510 8.468 -0.958 RESID 55 (K): N 116.800 117.623 -0.823 RESID 55 (K): HA 3.890 4.021 -0.131 RESID 55 (K): C 176.000 179.516 -3.516 RESID 55 (K): CA 59.600 59.539 0.061 RESID 55 (K): CB 31.800 32.167 -0.367 RESID 55 (K): H 8.170 7.974 0.196 RESID 56 (E): N 120.200 120.270 -0.070 RESID 56 (E): HA 4.050 4.053 -0.003 RESID 56 (E): CA 59.100 59.271 -0.171 RESID 56 (E): CB 29.200 29.095 0.105 RESID 56 (E): H 7.600 7.684 -0.084 RESID 57 (L): N 120.200 121.058 -0.858 RESID 57 (L): HA 3.970 3.976 -0.006 RESID 57 (L): C 178.300 178.571 -0.271 RESID 57 (L): CA 57.700 57.743 -0.043 RESID 57 (L): CB 42.000 41.645 0.355 RESID 57 (L): H 7.980 8.119 -0.139 RESID 58 (A): N 120.600 121.706 -1.106 RESID 58 (A): HA 3.400 3.854 -0.454 RESID 58 (A): C 178.600 178.830 -0.230 RESID 58 (A): CA 55.200 55.442 -0.242 RESID 58 (A): CB 17.600 18.423 -0.823 RESID 58 (A): H 7.820 8.256 -0.436 RESID 59 (K): N 116.600 118.180 -1.580 RESID 59 (K): HA 3.990 3.827 0.163 RESID 59 (K): C 179.900 177.965 1.935 RESID 59 (K): CA 59.400 59.879 -0.479 RESID 59 (K): CB 32.000 32.294 -0.294 RESID 59 (K): H 7.630 7.746 -0.116 RESID 60 (E): N 120.700 118.631 2.069 RESID 60 (E): HA 4.390 4.122 0.268 RESID 60 (E): C 178.100 178.184 -0.084 RESID 60 (E): CA 58.100 59.094 -0.994 RESID 60 (E): CB 28.800 29.351 -0.551 RESID 60 (E): H 7.950 7.897 0.053 RESID 61 (A): N 122.400 122.263 0.137 RESID 61 (A): HA 4.160 4.282 -0.122 RESID 61 (A): C 179.100 180.145 -1.045 RESID 61 (A): CA 56.000 54.977 1.023 RESID 61 (A): CB 17.300 18.518 -1.218 RESID 61 (A): H 8.300 8.295 0.005 RESID 62 (E): N 115.600 118.085 -2.485 RESID 62 (E): HA 4.040 4.042 -0.002 RESID 62 (E): C 179.200 179.227 -0.027 RESID 62 (E): CA 59.200 59.582 -0.382 RESID 62 (E): CB 29.300 29.308 -0.008 RESID 62 (E): H 8.100 8.436 -0.336 RESID 63 (R): N 122.800 120.481 2.319 RESID 63 (R): HA 4.040 4.088 -0.048 RESID 63 (R): C 179.100 178.934 0.166 RESID 63 (R): CA 59.600 59.009 0.591 RESID 63 (R): CB 29.800 29.766 0.034 RESID 63 (R): H 8.250 7.687 0.563 RESID 64 (L): N 120.800 120.119 0.681 RESID 64 (L): HA 3.870 4.212 -0.342 RESID 64 (L): C 178.200 179.386 -1.186 RESID 64 (L): CA 57.500 58.111 -0.611 RESID 64 (L): CB 42.300 41.628 0.672 RESID 64 (L): H 8.460 8.036 0.424 RESID 65 (A): N 120.200 122.032 -1.832 RESID 65 (A): HA 4.050 4.274 -0.224 RESID 65 (A): C 179.500 180.098 -0.598 RESID 65 (A): CA 55.200 55.793 -0.593 RESID 65 (A): CB 17.900 18.681 -0.781 RESID 65 (A): H 8.190 8.643 -0.453 RESID 66 (K): N 116.500 117.843 -1.343 RESID 66 (K): HA 4.190 4.019 0.171 RESID 66 (K): C 178.800 179.219 -0.419 RESID 66 (K): CA 58.900 59.607 -0.707 RESID 66 (K): CB 32.300 32.268 0.032 RESID 66 (K): H 7.700 8.299 -0.599 RESID 67 (E): N 120.200 119.731 0.469 RESID 67 (E): HA 3.840 3.871 -0.031 RESID 67 (E): C 178.000 177.888 0.112 RESID 67 (E): CA 59.100 59.061 0.039 RESID 67 (E): CB 29.300 29.395 -0.095 RESID 67 (E): H 8.270 8.277 -0.007 RESID 68 (F): N 113.400 113.991 -0.591 RESID 68 (F): HA 4.760 4.516 0.244 RESID 68 (F): C 174.400 174.560 -0.160 RESID 68 (F): CA 56.300 58.008 -1.708 RESID 68 (F): CB 39.400 39.458 -0.058 RESID 68 (F): H 7.800 7.326 0.474 RESID 69 (N): N 118.200 113.700 4.500 RESID 69 (N): HA 4.510 4.352 0.158 RESID 69 (N): CA 54.200 54.587 -0.387 RESID 69 (N): CB 37.000 37.084 -0.084 RESID 69 (N): H 7.950 7.887 0.063 RESID 70 (I): N 113.900 115.203 -1.303 RESID 70 (I): HA 4.950 4.585 0.365 RESID 70 (I): CA 59.800 59.700 0.100 RESID 70 (I): CB 40.000 39.505 0.495 RESID 70 (I): H 8.480 7.775 0.705 RESID 71 (T): N 113.600 116.247 -2.647 RESID 71 (T): HA 4.820 5.041 -0.221 RESID 71 (T): C 173.500 174.027 -0.527 RESID 71 (T): CA 61.500 60.834 0.666 RESID 71 (T): CB 71.200 70.425 0.775 RESID 71 (T): H 8.520 8.840 -0.320 RESID 72 (V): N 122.600 121.673 0.927 RESID 72 (V): HA 5.330 5.166 0.164 RESID 72 (V): C 173.200 173.970 -0.770 RESID 72 (V): CA 59.200 60.393 -1.193 RESID 72 (V): CB 35.800 35.478 0.322 RESID 72 (V): H 8.720 8.665 0.055 RESID 73 (T): N 119.300 120.030 -0.730 RESID 73 (T): HA 4.410 5.318 -0.908 RESID 73 (T): CA 60.100 59.491 0.609 RESID 73 (T): CB 71.800 71.691 0.109 RESID 73 (T): H 8.430 8.416 0.014 RESID 74 (Y): N 118.100 119.237 -1.137 RESID 74 (Y): HA 5.530 6.150 -0.620 RESID 74 (Y): CA 55.900 55.448 0.452 RESID 74 (Y): CB 41.600 41.230 0.370 RESID 74 (Y): H 8.120 8.610 -0.490 RESID 75 (T): N 115.000 120.229 -5.229 RESID 75 (T): HA 4.590 4.898 -0.308 RESID 75 (T): CA 60.700 61.709 -1.009 RESID 75 (T): CB 71.700 69.912 1.788 RESID 75 (T): H 8.810 9.069 -0.259 RESID 76 (I): N 124.400 127.848 -3.448 RESID 76 (I): HA 4.800 5.011 -0.211 RESID 76 (I): C 175.300 175.292 0.008 RESID 76 (I): CA 59.900 59.534 0.366 RESID 76 (I): CB 39.500 40.544 -1.044 RESID 76 (I): H 8.650 9.238 -0.588 RESID 77 (R): N 125.900 124.217 1.683 RESID 77 (R): HA 4.570 5.084 -0.514 RESID 77 (R): CA 55.100 54.532 0.568 RESID 77 (R): CB 32.500 33.449 -0.949 RESID 77 (R): H 8.680 8.757 -0.077 RESID 78 (L): N 124.400 121.115 3.285 RESID 78 (L): HA 4.320 5.123 -0.803 RESID 78 (L): C 177.000 175.578 1.422 RESID 78 (L): CA 55.200 52.792 2.408 RESID 78 (L): CB 42.200 45.577 -3.377 RESID 78 (L): H 8.500 9.048 -0.548 RESID 79 (E): N 121.300 119.158 2.142 RESID 79 (E): HA 4.150 4.394 -0.244 RESID 79 (E): C 173.700 176.362 -2.662 RESID 79 (E): CA 55.400 55.836 -0.436 RESID 79 (E): CB 30.100 28.605 1.495 RESID 79 (E): H 8.310 8.388 -0.078 RESID 80 (H): N 125.300 122.193 3.107 RESID 80 (H): HA 4.580 4.429 0.151 RESID 80 (H): CA 57.100 55.690 1.410 RESID 80 (H): CB 30.300 30.135 0.165 RESID 80 (H): H 8.090 8.204 -0.114 N HA C CA CB H RESID 2 (E): 0.318 -0.104 0.005 -0.437 -1.265 0.318 RESID 3 (M): 0.010 0.026 -1.089 0.294 1.396 0.010 RESID 4 (D): -0.470 0.726 -0.035 -0.472 -0.616 -0.470 RESID 5 (I): 0.398 -0.375 -1.318 0.039 1.028 0.398 RESID 6 (R): 0.185 0.297 0.280 -0.378 -0.303 0.185 RESID 7 (F): 0.304 0.229 -0.021 -0.563 0.155 0.304 RESID 8 (R): -0.513 0.349 0.026 -0.563 -0.244 -0.513 RESID 9 (G): 0.539 9999.999 -2.460 -0.735 9999.999 0.539 RESID 10 (D): -0.627 -0.047 -0.587 -1.036 -0.945 -0.627 RESID 11 (D): -0.082 0.103 -1.015 -1.795 0.171 -0.082 RESID 12 (L): -0.188 -0.173 1.270 -1.155 0.273 -0.188 RESID 13 (E): -0.485 -0.024 -0.440 -0.317 -0.496 -0.485 RESID 14 (A): -0.516 0.136 0.152 0.049 0.901 -0.516 RESID 15 (F): -0.629 -0.059 -0.230 -3.561 -1.987 -0.629 RESID 16 (E): -0.497 0.120 0.232 0.926 0.378 -0.497 RESID 17 (K): -0.270 -0.120 0.505 0.543 0.413 -0.270 RESID 18 (A): 0.466 0.126 -0.616 0.016 -0.787 0.466 RESID 19 (L): 0.708 -0.116 -0.446 0.270 0.782 0.708 RESID 20 (K): 0.034 -0.041 1.026 0.296 0.009 0.034 RESID 21 (E): -0.062 0.270 -1.095 -1.020 -0.617 -0.062 RESID 22 (M): 0.192 0.273 0.092 -1.197 -1.477 0.192 RESID 23 (I): 0.517 -0.074 -0.448 1.104 -0.050 0.517 RESID 24 (R): -0.508 0.031 0.937 0.317 0.205 -0.508 RESID 25 (Q): 0.278 -0.178 -1.079 -0.621 -1.096 0.278 RESID 26 (A): 0.135 -0.598 -0.548 -1.023 -0.124 0.135 RESID 27 (R): 0.081 -0.051 0.145 -0.936 -0.299 0.081 RESID 28 (K): 0.244 -0.054 0.977 0.369 -0.409 0.244 RESID 29 (F): -0.993 0.087 -2.292 -1.780 -2.669 -0.993 RESID 30 (A): -0.837 -0.369 0.104 0.549 -1.776 -0.837 RESID 31 (G): -0.165 9999.999 0.703 1.118 9999.999 -0.165 RESID 32 (T): -0.570 -0.483 -0.247 0.413 -1.145 -0.570 RESID 33 (V): -0.402 0.337 0.134 -0.593 1.621 -0.402 RESID 34 (T): -0.267 -0.482 9999.999 -0.109 -0.014 -0.267 RESID 35 (Y): -0.353 -0.328 1.651 0.095 -0.120 -0.353 RESID 36 (T): 0.305 -0.768 9999.999 0.389 0.206 0.305 RESID 37 (L): -0.086 -0.263 -0.893 0.836 -0.315 -0.086 RESID 38 (D): 0.022 -0.025 9999.999 0.046 0.138 0.022 RESID 39 (G): -0.287 9999.999 -0.710 0.110 9999.999 -0.287 RESID 40 (N): 0.374 0.269 -1.337 0.687 0.685 0.374 RESID 41 (D): 0.018 0.145 -1.543 0.905 0.059 0.018 RESID 42 (L): -0.558 -0.101 -1.255 -0.824 -0.993 -0.558 RESID 43 (E): 0.118 0.476 -0.917 -1.622 1.266 0.118 RESID 44 (I): 0.222 -0.109 -0.447 -0.573 1.401 0.222 RESID 45 (R): -0.513 0.075 0.578 0.356 -1.354 -0.513 RESID 46 (I): -0.098 0.306 0.900 0.084 0.716 -0.098 RESID 47 (T): 0.168 0.226 -1.111 -0.959 1.061 0.168 RESID 48 (G): -0.400 9999.999 0.886 -0.146 9999.999 -0.400 RESID 49 (V): -0.044 -0.570 9999.999 0.174 -1.423 -0.044 RESID 50 (P): 9999.999 -0.031 -0.135 -0.510 -0.162 9999.999 RESID 51 (E): -0.155 0.100 0.157 -0.093 -0.043 -0.155 RESID 52 (Q): 0.411 0.020 -0.217 0.462 0.038 0.411 RESID 53 (V): -0.237 0.469 -1.324 -3.434 0.575 -0.237 RESID 54 (R): -0.958 -0.276 -1.599 0.647 -0.315 -0.958 RESID 55 (K): 0.196 -0.131 -3.516 0.061 -0.367 0.196 RESID 56 (E): -0.084 -0.003 9999.999 -0.171 0.105 -0.084 RESID 57 (L): -0.139 -0.006 -0.271 -0.043 0.355 -0.139 RESID 58 (A): -0.436 -0.454 -0.230 -0.242 -0.823 -0.436 RESID 59 (K): -0.116 0.163 1.935 -0.479 -0.294 -0.116 RESID 60 (E): 0.053 0.268 -0.084 -0.994 -0.551 0.053 RESID 61 (A): 0.005 -0.122 -1.045 1.023 -1.218 0.005 RESID 62 (E): -0.336 -0.002 -0.027 -0.382 -0.008 -0.336 RESID 63 (R): 0.563 -0.048 0.166 0.591 0.034 0.563 RESID 64 (L): 0.424 -0.342 -1.186 -0.611 0.672 0.424 RESID 65 (A): -0.453 -0.224 -0.598 -0.593 -0.781 -0.453 RESID 66 (K): -0.599 0.171 -0.419 -0.707 0.032 -0.599 RESID 67 (E): -0.007 -0.031 0.112 0.039 -0.095 -0.007 RESID 68 (F): 0.474 0.244 -0.160 -1.708 -0.058 0.474 RESID 69 (N): 0.063 0.158 9999.999 -0.387 -0.084 0.063 RESID 70 (I): 0.705 0.365 9999.999 0.100 0.495 0.705 RESID 71 (T): -0.320 -0.221 -0.527 0.666 0.775 -0.320 RESID 72 (V): 0.055 0.164 -0.770 -1.193 0.322 0.055 RESID 73 (T): 0.014 -0.908 9999.999 0.609 0.109 0.014 RESID 74 (Y): -0.490 -0.620 9999.999 0.452 0.370 -0.490 RESID 75 (T): -0.259 -0.308 9999.999 -1.009 1.788 -0.259 RESID 76 (I): -0.588 -0.211 0.008 0.366 -1.044 -0.588 RESID 77 (R): -0.077 -0.514 9999.999 0.568 -0.949 -0.077 RESID 78 (L): -0.548 -0.803 1.422 2.408 -3.377 -0.548 RESID 79 (E): -0.078 -0.244 -2.662 -0.436 1.495 -0.078 RESID 80 (H): -0.114 0.151 9999.999 1.410 0.165 -0.114 RMS(OBS, PRED) for N (n=78): 2.21142 ppm RMS(OBS, PRED) for HA (n=83): 0.315527 ppm RMS(OBS, PRED) for C (n=67): 1.04814 ppm RMS(OBS, PRED) for CA (n=79): 0.958659 ppm RMS(OBS, PRED) for CB (n=75): 0.9445 ppm RMS(OBS, PRED) for H (n=78): 0.398658 ppm ############################################################################ For conformer 18: Atom Original SPARTA Difference RESID 2 (E): N 121.100 124.925 -3.825 RESID 2 (E): HA 5.260 5.305 -0.045 RESID 2 (E): C 174.300 175.479 -1.179 RESID 2 (E): CA 54.300 54.770 -0.470 RESID 2 (E): CB 32.400 33.890 -1.490 RESID 2 (E): H 8.720 8.709 0.011 RESID 3 (M): N 122.600 119.640 2.960 RESID 3 (M): HA 5.120 5.380 -0.260 RESID 3 (M): C 172.600 173.592 -0.992 RESID 3 (M): CA 54.600 53.644 0.956 RESID 3 (M): CB 37.000 34.798 2.202 RESID 3 (M): H 8.990 9.177 -0.187 RESID 4 (D): N 126.300 125.217 1.083 RESID 4 (D): HA 5.650 5.027 0.623 RESID 4 (D): C 175.000 175.093 -0.093 RESID 4 (D): CA 52.600 53.013 -0.413 RESID 4 (D): CB 41.800 42.284 -0.484 RESID 4 (D): H 8.810 9.434 -0.624 RESID 5 (I): N 124.600 127.040 -2.440 RESID 5 (I): HA 4.470 4.691 -0.221 RESID 5 (I): C 173.600 174.933 -1.333 RESID 5 (I): CA 60.500 60.509 -0.009 RESID 5 (I): CB 41.100 38.490 2.610 RESID 5 (I): H 9.520 9.527 -0.007 RESID 6 (R): N 127.500 127.819 -0.319 RESID 6 (R): HA 5.410 4.849 0.561 RESID 6 (R): C 175.300 174.649 0.651 RESID 6 (R): CA 54.400 55.145 -0.745 RESID 6 (R): CB 32.500 30.719 1.781 RESID 6 (R): H 8.970 8.987 -0.017 RESID 7 (F): N 125.400 124.339 1.061 RESID 7 (F): HA 5.720 4.960 0.760 RESID 7 (F): C 174.800 175.078 -0.278 RESID 7 (F): CA 56.000 57.232 -1.232 RESID 7 (F): CB 42.300 41.378 0.922 RESID 7 (F): H 9.530 9.305 0.225 RESID 8 (R): N 121.100 121.987 -0.887 RESID 8 (R): HA 5.700 5.273 0.427 RESID 8 (R): C 175.400 175.447 -0.047 RESID 8 (R): CA 54.500 54.997 -0.497 RESID 8 (R): CB 33.800 33.657 0.143 RESID 8 (R): H 8.770 9.287 -0.517 RESID 9 (G): N 111.500 112.665 -1.165 RESID 9 (G): C 171.200 174.093 -2.893 RESID 9 (G): CA 45.200 45.382 -0.182 RESID 9 (G): H 8.630 8.016 0.614 RESID 10 (D): N 117.300 120.511 -3.211 RESID 10 (D): HA 4.710 4.624 0.086 RESID 10 (D): C 175.300 176.014 -0.714 RESID 10 (D): CA 53.400 55.867 -2.467 RESID 10 (D): CB 41.400 41.787 -0.387 RESID 10 (D): H 8.230 8.902 -0.672 RESID 11 (D): N 119.000 119.476 -0.476 RESID 11 (D): HA 4.690 4.538 0.152 RESID 11 (D): C 175.500 176.569 -1.069 RESID 11 (D): CA 52.600 54.284 -1.684 RESID 11 (D): CB 41.500 41.207 0.293 RESID 11 (D): H 7.400 7.397 0.003 RESID 12 (L): N 125.800 127.851 -2.051 RESID 12 (L): HA 3.850 4.076 -0.226 RESID 12 (L): C 179.100 177.756 1.344 RESID 12 (L): CA 57.800 58.493 -0.693 RESID 12 (L): CB 41.700 41.075 0.625 RESID 12 (L): H 8.520 8.711 -0.191 RESID 13 (E): N 119.800 119.137 0.663 RESID 13 (E): HA 3.980 3.830 0.150 RESID 13 (E): C 178.600 178.076 0.524 RESID 13 (E): CA 59.300 59.610 -0.310 RESID 13 (E): CB 29.100 29.231 -0.131 RESID 13 (E): H 8.140 8.469 -0.329 RESID 14 (A): N 122.200 121.217 0.983 RESID 14 (A): HA 3.380 3.196 0.184 RESID 14 (A): C 179.300 178.940 0.360 RESID 14 (A): CA 54.400 54.279 0.121 RESID 14 (A): CB 18.700 17.820 0.880 RESID 14 (A): H 7.460 7.477 -0.017 RESID 15 (F): N 115.400 119.733 -4.333 RESID 15 (F): HA 3.850 3.844 0.006 RESID 15 (F): C 177.000 177.024 -0.024 RESID 15 (F): CA 57.700 61.410 -3.710 RESID 15 (F): CB 37.500 39.314 -1.814 RESID 15 (F): H 7.380 7.807 -0.427 RESID 16 (E): N 118.800 118.881 -0.081 RESID 16 (E): HA 3.660 3.185 0.475 RESID 16 (E): C 178.700 178.622 0.078 RESID 16 (E): CA 59.800 59.157 0.643 RESID 16 (E): CB 29.100 29.320 -0.220 RESID 16 (E): H 7.990 7.717 0.273 RESID 17 (K): N 118.200 119.453 -1.253 RESID 17 (K): HA 3.780 3.947 -0.167 RESID 17 (K): C 179.000 178.862 0.138 RESID 17 (K): CA 59.600 59.349 0.251 RESID 17 (K): CB 32.400 32.326 0.074 RESID 17 (K): H 7.550 7.892 -0.342 RESID 18 (A): N 122.400 122.041 0.359 RESID 18 (A): HA 3.890 3.897 -0.007 RESID 18 (A): C 178.900 179.593 -0.693 RESID 18 (A): CA 54.800 54.847 -0.047 RESID 18 (A): CB 17.100 17.515 -0.415 RESID 18 (A): H 8.060 7.686 0.374 RESID 19 (L): N 118.700 119.054 -0.354 RESID 19 (L): HA 3.690 3.896 -0.206 RESID 19 (L): C 177.700 177.962 -0.262 RESID 19 (L): CA 57.900 57.258 0.642 RESID 19 (L): CB 41.700 41.447 0.253 RESID 19 (L): H 8.280 7.293 0.987 RESID 20 (K): N 116.600 119.078 -2.478 RESID 20 (K): HA 3.780 3.805 -0.025 RESID 20 (K): C 179.700 178.883 0.817 RESID 20 (K): CA 60.000 59.769 0.231 RESID 20 (K): CB 32.400 32.237 0.163 RESID 20 (K): H 7.760 8.255 -0.495 RESID 21 (E): N 118.700 118.271 0.429 RESID 21 (E): HA 4.300 4.016 0.284 RESID 21 (E): C 178.500 179.708 -1.208 RESID 21 (E): CA 58.400 59.508 -1.108 RESID 21 (E): CB 29.100 29.587 -0.487 RESID 21 (E): H 7.750 8.175 -0.425 RESID 22 (M): N 119.100 119.377 -0.277 RESID 22 (M): HA 4.390 4.155 0.235 RESID 22 (M): C 178.800 178.791 0.009 RESID 22 (M): CA 57.300 58.613 -1.313 RESID 22 (M): CB 31.200 32.924 -1.724 RESID 22 (M): H 8.300 7.807 0.493 RESID 23 (I): N 120.200 119.385 0.815 RESID 23 (I): HA 3.550 3.654 -0.104 RESID 23 (I): C 177.600 177.910 -0.310 RESID 23 (I): CA 66.100 64.917 1.183 RESID 23 (I): CB 37.700 36.996 0.704 RESID 23 (I): H 8.460 7.865 0.595 RESID 24 (R): N 120.200 121.033 -0.833 RESID 24 (R): HA 3.890 3.865 0.025 RESID 24 (R): C 179.400 178.959 0.441 RESID 24 (R): CA 59.900 60.034 -0.134 RESID 24 (R): CB 30.200 30.090 0.110 RESID 24 (R): H 7.720 8.312 -0.592 RESID 25 (Q): N 117.100 118.328 -1.228 RESID 25 (Q): HA 3.930 4.068 -0.138 RESID 25 (Q): C 177.600 178.651 -1.051 RESID 25 (Q): CA 58.000 58.698 -0.698 RESID 25 (Q): CB 27.800 28.417 -0.617 RESID 25 (Q): H 8.190 8.133 0.057 RESID 26 (A): N 120.300 122.602 -2.302 RESID 26 (A): HA 3.690 4.296 -0.606 RESID 26 (A): C 179.400 180.121 -0.721 RESID 26 (A): CA 54.200 55.181 -0.981 RESID 26 (A): CB 18.300 18.548 -0.248 RESID 26 (A): H 8.240 8.383 -0.143 RESID 27 (R): N 117.500 117.656 -0.156 RESID 27 (R): HA 4.070 4.095 -0.025 RESID 27 (R): C 178.900 177.893 1.007 RESID 27 (R): CA 58.500 59.486 -0.986 RESID 27 (R): CB 29.700 30.043 -0.343 RESID 27 (R): H 8.080 8.073 0.007 RESID 28 (K): N 119.100 116.991 2.109 RESID 28 (K): HA 4.000 4.068 -0.068 RESID 28 (K): C 176.900 175.732 1.168 RESID 28 (K): CA 58.600 57.458 1.142 RESID 28 (K): CB 32.100 32.514 -0.414 RESID 28 (K): H 7.520 7.489 0.031 RESID 29 (F): N 114.500 117.980 -3.480 RESID 29 (F): HA 4.930 4.933 -0.003 RESID 29 (F): C 173.600 175.747 -2.147 RESID 29 (F): CA 55.800 56.662 -0.862 RESID 29 (F): CB 39.000 42.747 -3.747 RESID 29 (F): H 7.010 7.922 -0.912 RESID 30 (A): N 121.600 123.012 -1.412 RESID 30 (A): HA 4.130 4.443 -0.313 RESID 30 (A): C 176.700 177.330 -0.630 RESID 30 (A): CA 52.900 52.308 0.592 RESID 30 (A): CB 17.000 18.593 -1.593 RESID 30 (A): H 7.830 8.696 -0.866 RESID 31 (G): N 105.400 106.990 -1.590 RESID 31 (G): C 173.100 172.870 0.230 RESID 31 (G): CA 45.100 45.007 0.093 RESID 31 (G): H 7.950 8.180 -0.230 RESID 32 (T): N 115.700 120.881 -5.181 RESID 32 (T): HA 4.580 4.991 -0.411 RESID 32 (T): C 173.100 174.271 -1.171 RESID 32 (T): CA 61.900 61.702 0.198 RESID 32 (T): CB 70.500 69.676 0.824 RESID 32 (T): H 8.220 9.701 -1.481 RESID 33 (V): N 125.300 128.390 -3.090 RESID 33 (V): HA 5.150 4.782 0.368 RESID 33 (V): C 175.300 174.857 0.443 RESID 33 (V): CA 60.800 61.063 -0.263 RESID 33 (V): CB 34.300 33.265 1.035 RESID 33 (V): H 8.610 9.023 -0.413 RESID 34 (T): N 120.200 121.584 -1.384 RESID 34 (T): HA 4.670 5.235 -0.565 RESID 34 (T): CA 60.200 59.661 0.539 RESID 34 (T): CB 71.600 72.110 -0.510 RESID 34 (T): H 8.890 8.732 0.158 RESID 35 (Y): N 118.100 120.111 -2.011 RESID 35 (Y): HA 5.720 6.046 -0.326 RESID 35 (Y): C 174.400 172.729 1.671 RESID 35 (Y): CA 56.200 56.110 0.090 RESID 35 (Y): CB 41.800 42.036 -0.236 RESID 35 (Y): H 8.360 8.802 -0.442 RESID 36 (T): N 115.200 115.466 -0.266 RESID 36 (T): HA 4.400 5.071 -0.671 RESID 36 (T): CA 60.200 60.109 0.091 RESID 36 (T): CB 71.800 71.318 0.482 RESID 36 (T): H 9.020 8.813 0.207 RESID 37 (L): N 129.300 129.297 0.003 RESID 37 (L): HA 5.020 5.143 -0.123 RESID 37 (L): C 174.900 175.585 -0.685 RESID 37 (L): CA 54.400 53.475 0.925 RESID 37 (L): CB 43.800 44.177 -0.377 RESID 37 (L): H 8.850 8.994 -0.144 RESID 38 (D): N 127.200 124.192 3.008 RESID 38 (D): HA 4.850 4.852 -0.002 RESID 38 (D): CA 53.000 52.597 0.403 RESID 38 (D): CB 42.300 41.250 1.050 RESID 38 (D): H 8.740 8.772 -0.032 RESID 39 (G): N 114.000 115.504 -1.504 RESID 39 (G): C 174.000 174.963 -0.963 RESID 39 (G): CA 47.400 47.291 0.109 RESID 39 (G): H 8.700 8.926 -0.226 RESID 40 (N): N 124.400 124.529 -0.129 RESID 40 (N): HA 5.070 4.774 0.296 RESID 40 (N): C 173.100 175.164 -2.064 RESID 40 (N): CA 53.200 53.581 -0.381 RESID 40 (N): CB 39.300 39.150 0.150 RESID 40 (N): H 8.740 8.578 0.162 RESID 41 (D): N 118.500 118.315 0.185 RESID 41 (D): HA 5.410 5.033 0.377 RESID 41 (D): C 173.600 175.765 -2.165 RESID 41 (D): CA 53.700 53.424 0.276 RESID 41 (D): CB 43.800 42.522 1.278 RESID 41 (D): H 7.980 8.063 -0.083 RESID 42 (L): N 125.100 124.604 0.496 RESID 42 (L): HA 4.960 4.995 -0.035 RESID 42 (L): C 173.600 174.556 -0.956 RESID 42 (L): CA 53.400 54.241 -0.841 RESID 42 (L): CB 43.700 45.020 -1.320 RESID 42 (L): H 8.520 9.203 -0.683 RESID 43 (E): N 127.800 127.724 0.076 RESID 43 (E): HA 5.280 4.849 0.431 RESID 43 (E): C 174.900 175.640 -0.740 RESID 43 (E): CA 54.500 55.657 -1.157 RESID 43 (E): CB 32.000 31.024 0.976 RESID 43 (E): H 8.990 9.198 -0.208 RESID 44 (I): N 126.300 129.352 -3.052 RESID 44 (I): HA 4.760 5.057 -0.297 RESID 44 (I): C 173.800 174.224 -0.424 RESID 44 (I): CA 60.000 60.497 -0.497 RESID 44 (I): CB 41.200 39.754 1.446 RESID 44 (I): H 9.590 9.384 0.206 RESID 45 (R): N 127.800 129.279 -1.479 RESID 45 (R): HA 5.250 5.099 0.151 RESID 45 (R): C 175.300 174.835 0.465 RESID 45 (R): CA 55.000 54.996 0.004 RESID 45 (R): CB 31.700 32.766 -1.066 RESID 45 (R): H 9.130 9.282 -0.152 RESID 46 (I): N 125.800 129.154 -3.354 RESID 46 (I): HA 5.150 5.017 0.133 RESID 46 (I): C 175.600 175.237 0.363 RESID 46 (I): CA 60.100 60.258 -0.158 RESID 46 (I): CB 39.900 39.219 0.681 RESID 46 (I): H 9.180 9.254 -0.074 RESID 47 (T): N 118.800 120.686 -1.886 RESID 47 (T): HA 5.010 4.815 0.195 RESID 47 (T): C 174.300 175.274 -0.974 RESID 47 (T): CA 60.100 60.949 -0.849 RESID 47 (T): CB 70.900 71.512 -0.612 RESID 47 (T): H 9.020 8.843 0.177 RESID 48 (G): N 109.000 114.476 -5.476 RESID 48 (G): C 174.700 174.714 -0.014 RESID 48 (G): CA 46.200 45.002 1.198 RESID 48 (G): H 8.350 8.545 -0.195 RESID 49 (V): N 114.200 119.501 -5.301 RESID 49 (V): HA 4.260 4.164 0.096 RESID 49 (V): CA 58.200 60.696 -2.496 RESID 49 (V): CB 32.500 31.001 1.499 RESID 49 (V): H 7.760 7.709 0.051 RESID 50 (P): HA 4.580 4.504 0.076 RESID 50 (P): C 177.200 177.856 -0.656 RESID 50 (P): CA 61.800 62.472 -0.672 RESID 50 (P): CB 32.500 32.661 -0.161 RESID 51 (E): N 123.400 122.884 0.516 RESID 51 (E): HA 4.000 4.059 -0.059 RESID 51 (E): C 178.500 178.726 -0.226 RESID 51 (E): CA 59.500 59.586 -0.086 RESID 51 (E): CB 29.300 29.080 0.220 RESID 51 (E): H 8.890 8.714 0.176 RESID 52 (Q): N 115.200 118.241 -3.041 RESID 52 (Q): HA 4.100 4.048 0.052 RESID 52 (Q): C 177.300 177.854 -0.554 RESID 52 (Q): CA 58.600 58.489 0.111 RESID 52 (Q): CB 27.700 27.934 -0.234 RESID 52 (Q): H 8.910 8.296 0.614 RESID 53 (V): N 114.900 120.823 -5.923 RESID 53 (V): HA 4.120 3.527 0.593 RESID 53 (V): C 176.100 177.420 -1.320 RESID 53 (V): CA 62.100 66.466 -4.366 RESID 53 (V): CB 31.900 30.764 1.136 RESID 53 (V): H 7.080 7.437 -0.357 RESID 54 (R): N 121.500 120.300 1.200 RESID 54 (R): HA 3.620 3.865 -0.245 RESID 54 (R): C 177.100 178.715 -1.615 RESID 54 (R): CA 60.400 59.792 0.608 RESID 54 (R): CB 29.700 29.976 -0.276 RESID 54 (R): H 7.510 7.751 -0.241 RESID 55 (K): N 116.800 117.748 -0.948 RESID 55 (K): HA 3.890 3.976 -0.086 RESID 55 (K): C 176.000 179.687 -3.687 RESID 55 (K): CA 59.600 59.770 -0.170 RESID 55 (K): CB 31.800 32.025 -0.225 RESID 55 (K): H 8.170 8.120 0.050 RESID 56 (E): N 120.200 120.328 -0.128 RESID 56 (E): HA 4.050 4.058 -0.008 RESID 56 (E): CA 59.100 58.940 0.160 RESID 56 (E): CB 29.200 29.510 -0.310 RESID 56 (E): H 7.600 7.925 -0.325 RESID 57 (L): N 120.200 119.713 0.487 RESID 57 (L): HA 3.970 4.044 -0.074 RESID 57 (L): C 178.300 178.925 -0.625 RESID 57 (L): CA 57.700 57.804 -0.104 RESID 57 (L): CB 42.000 41.104 0.896 RESID 57 (L): H 7.980 8.340 -0.360 RESID 58 (A): N 120.600 121.912 -1.312 RESID 58 (A): HA 3.400 3.910 -0.510 RESID 58 (A): C 178.600 178.795 -0.195 RESID 58 (A): CA 55.200 55.428 -0.228 RESID 58 (A): CB 17.600 19.560 -1.960 RESID 58 (A): H 7.820 7.887 -0.067 RESID 59 (K): N 116.600 118.318 -1.718 RESID 59 (K): HA 3.990 3.860 0.130 RESID 59 (K): C 179.900 178.861 1.039 RESID 59 (K): CA 59.400 59.780 -0.380 RESID 59 (K): CB 32.000 32.462 -0.462 RESID 59 (K): H 7.630 7.564 0.066 RESID 60 (E): N 120.700 118.966 1.734 RESID 60 (E): HA 4.390 4.074 0.316 RESID 60 (E): C 178.100 179.401 -1.301 RESID 60 (E): CA 58.100 59.364 -1.264 RESID 60 (E): CB 28.800 29.745 -0.945 RESID 60 (E): H 7.950 8.534 -0.584 RESID 61 (A): N 122.400 122.832 -0.432 RESID 61 (A): HA 4.160 4.311 -0.151 RESID 61 (A): C 179.100 180.043 -0.943 RESID 61 (A): CA 56.000 55.012 0.988 RESID 61 (A): CB 17.300 18.480 -1.180 RESID 61 (A): H 8.300 8.499 -0.199 RESID 62 (E): N 115.600 117.821 -2.221 RESID 62 (E): HA 4.040 4.044 -0.004 RESID 62 (E): C 179.200 179.361 -0.161 RESID 62 (E): CA 59.200 59.540 -0.340 RESID 62 (E): CB 29.300 29.594 -0.294 RESID 62 (E): H 8.100 7.888 0.212 RESID 63 (R): N 122.800 120.519 2.281 RESID 63 (R): HA 4.040 4.245 -0.205 RESID 63 (R): C 179.100 179.028 0.072 RESID 63 (R): CA 59.600 58.613 0.987 RESID 63 (R): CB 29.800 29.912 -0.112 RESID 63 (R): H 8.250 7.773 0.477 RESID 64 (L): N 120.800 120.170 0.630 RESID 64 (L): HA 3.870 4.050 -0.180 RESID 64 (L): C 178.200 179.157 -0.957 RESID 64 (L): CA 57.500 58.008 -0.508 RESID 64 (L): CB 42.300 41.689 0.611 RESID 64 (L): H 8.460 8.619 -0.159 RESID 65 (A): N 120.200 121.907 -1.707 RESID 65 (A): HA 4.050 4.264 -0.214 RESID 65 (A): C 179.500 180.073 -0.573 RESID 65 (A): CA 55.200 55.934 -0.734 RESID 65 (A): CB 17.900 18.526 -0.626 RESID 65 (A): H 8.190 8.531 -0.341 RESID 66 (K): N 116.500 117.442 -0.942 RESID 66 (K): HA 4.190 4.047 0.143 RESID 66 (K): C 178.800 179.203 -0.403 RESID 66 (K): CA 58.900 59.281 -0.381 RESID 66 (K): CB 32.300 31.929 0.371 RESID 66 (K): H 7.700 8.145 -0.445 RESID 67 (E): N 120.200 119.638 0.562 RESID 67 (E): HA 3.840 3.960 -0.120 RESID 67 (E): C 178.000 177.967 0.033 RESID 67 (E): CA 59.100 59.247 -0.147 RESID 67 (E): CB 29.300 29.516 -0.216 RESID 67 (E): H 8.270 8.066 0.204 RESID 68 (F): N 113.400 114.362 -0.962 RESID 68 (F): HA 4.760 4.547 0.213 RESID 68 (F): C 174.400 174.928 -0.528 RESID 68 (F): CA 56.300 57.882 -1.582 RESID 68 (F): CB 39.400 39.470 -0.070 RESID 68 (F): H 7.800 7.379 0.421 RESID 69 (N): N 118.200 118.519 -0.319 RESID 69 (N): HA 4.510 4.443 0.067 RESID 69 (N): CA 54.200 53.984 0.216 RESID 69 (N): CB 37.000 37.140 -0.140 RESID 69 (N): H 7.950 8.000 -0.050 RESID 70 (I): N 113.900 114.527 -0.627 RESID 70 (I): HA 4.950 4.978 -0.028 RESID 70 (I): CA 59.800 58.899 0.901 RESID 70 (I): CB 40.000 41.780 -1.780 RESID 70 (I): H 8.480 7.912 0.568 RESID 71 (T): N 113.600 118.352 -4.752 RESID 71 (T): HA 4.820 5.016 -0.196 RESID 71 (T): C 173.500 173.680 -0.180 RESID 71 (T): CA 61.500 62.166 -0.666 RESID 71 (T): CB 71.200 70.581 0.619 RESID 71 (T): H 8.520 8.674 -0.154 RESID 72 (V): N 122.600 124.436 -1.836 RESID 72 (V): HA 5.330 4.997 0.333 RESID 72 (V): C 173.200 174.003 -0.803 RESID 72 (V): CA 59.200 60.221 -1.021 RESID 72 (V): CB 35.800 35.507 0.293 RESID 72 (V): H 8.720 8.644 0.076 RESID 73 (T): N 119.300 118.959 0.341 RESID 73 (T): HA 4.410 5.225 -0.815 RESID 73 (T): CA 60.100 59.252 0.848 RESID 73 (T): CB 71.800 72.266 -0.466 RESID 73 (T): H 8.430 8.735 -0.305 RESID 74 (Y): N 118.100 117.798 0.302 RESID 74 (Y): HA 5.530 5.557 -0.027 RESID 74 (Y): CA 55.900 55.643 0.257 RESID 74 (Y): CB 41.600 41.297 0.303 RESID 74 (Y): H 8.120 8.569 -0.449 RESID 75 (T): N 115.000 120.193 -5.193 RESID 75 (T): HA 4.590 4.786 -0.196 RESID 75 (T): CA 60.700 62.423 -1.723 RESID 75 (T): CB 71.700 68.832 2.868 RESID 75 (T): H 8.810 9.093 -0.283 RESID 76 (I): N 124.400 128.031 -3.631 RESID 76 (I): HA 4.800 4.720 0.080 RESID 76 (I): C 175.300 174.988 0.312 RESID 76 (I): CA 59.900 60.039 -0.139 RESID 76 (I): CB 39.500 40.380 -0.880 RESID 76 (I): H 8.650 9.141 -0.491 RESID 77 (R): N 125.900 127.553 -1.653 RESID 77 (R): HA 4.570 4.851 -0.281 RESID 77 (R): CA 55.100 55.384 -0.284 RESID 77 (R): CB 32.500 30.724 1.776 RESID 77 (R): H 8.680 8.806 -0.126 RESID 78 (L): N 124.400 126.538 -2.138 RESID 78 (L): HA 4.320 4.848 -0.528 RESID 78 (L): C 177.000 175.577 1.423 RESID 78 (L): CA 55.200 54.424 0.776 RESID 78 (L): CB 42.200 45.252 -3.052 RESID 78 (L): H 8.500 8.741 -0.241 RESID 79 (E): N 121.300 124.891 -3.591 RESID 79 (E): HA 4.150 4.448 -0.298 RESID 79 (E): C 173.700 176.207 -2.507 RESID 79 (E): CA 55.400 56.554 -1.154 RESID 79 (E): CB 30.100 30.306 -0.206 RESID 79 (E): H 8.310 8.677 -0.367 RESID 80 (H): N 125.300 122.321 2.979 RESID 80 (H): HA 4.580 5.198 -0.618 RESID 80 (H): CA 57.100 53.705 3.395 RESID 80 (H): CB 30.300 30.615 -0.315 RESID 80 (H): H 8.090 8.839 -0.749 N HA C CA CB H RESID 2 (E): 0.011 -0.045 -1.179 -0.470 -1.490 0.011 RESID 3 (M): -0.187 -0.260 -0.992 0.956 2.202 -0.187 RESID 4 (D): -0.624 0.623 -0.093 -0.413 -0.484 -0.624 RESID 5 (I): -0.007 -0.221 -1.333 -0.009 2.610 -0.007 RESID 6 (R): -0.017 0.561 0.651 -0.745 1.781 -0.017 RESID 7 (F): 0.225 0.760 -0.278 -1.232 0.922 0.225 RESID 8 (R): -0.517 0.427 -0.047 -0.497 0.143 -0.517 RESID 9 (G): 0.614 9999.999 -2.893 -0.182 9999.999 0.614 RESID 10 (D): -0.672 0.086 -0.714 -2.467 -0.387 -0.672 RESID 11 (D): 0.003 0.152 -1.069 -1.684 0.293 0.003 RESID 12 (L): -0.191 -0.226 1.344 -0.693 0.625 -0.191 RESID 13 (E): -0.329 0.150 0.524 -0.310 -0.131 -0.329 RESID 14 (A): -0.017 0.184 0.360 0.121 0.880 -0.017 RESID 15 (F): -0.427 0.006 -0.024 -3.710 -1.814 -0.427 RESID 16 (E): 0.273 0.475 0.078 0.643 -0.220 0.273 RESID 17 (K): -0.342 -0.167 0.138 0.251 0.074 -0.342 RESID 18 (A): 0.374 -0.007 -0.693 -0.047 -0.415 0.374 RESID 19 (L): 0.987 -0.206 -0.262 0.642 0.253 0.987 RESID 20 (K): -0.495 -0.025 0.817 0.231 0.163 -0.495 RESID 21 (E): -0.425 0.284 -1.208 -1.108 -0.487 -0.425 RESID 22 (M): 0.493 0.235 0.009 -1.313 -1.724 0.493 RESID 23 (I): 0.595 -0.104 -0.310 1.183 0.704 0.595 RESID 24 (R): -0.592 0.025 0.441 -0.134 0.110 -0.592 RESID 25 (Q): 0.057 -0.138 -1.051 -0.698 -0.617 0.057 RESID 26 (A): -0.143 -0.606 -0.721 -0.981 -0.248 -0.143 RESID 27 (R): 0.007 -0.025 1.007 -0.986 -0.343 0.007 RESID 28 (K): 0.031 -0.068 1.168 1.142 -0.414 0.031 RESID 29 (F): -0.912 -0.003 -2.147 -0.862 -3.747 -0.912 RESID 30 (A): -0.866 -0.313 -0.630 0.592 -1.593 -0.866 RESID 31 (G): -0.230 9999.999 0.230 0.093 9999.999 -0.230 RESID 32 (T): -1.481 -0.411 -1.171 0.198 0.824 -1.481 RESID 33 (V): -0.413 0.368 0.443 -0.263 1.035 -0.413 RESID 34 (T): 0.158 -0.565 9999.999 0.539 -0.510 0.158 RESID 35 (Y): -0.442 -0.326 1.671 0.090 -0.236 -0.442 RESID 36 (T): 0.207 -0.671 9999.999 0.091 0.482 0.207 RESID 37 (L): -0.144 -0.123 -0.685 0.925 -0.377 -0.144 RESID 38 (D): -0.032 -0.002 9999.999 0.403 1.050 -0.032 RESID 39 (G): -0.226 9999.999 -0.963 0.109 9999.999 -0.226 RESID 40 (N): 0.162 0.296 -2.064 -0.381 0.150 0.162 RESID 41 (D): -0.083 0.377 -2.165 0.276 1.278 -0.083 RESID 42 (L): -0.683 -0.035 -0.956 -0.841 -1.320 -0.683 RESID 43 (E): -0.208 0.431 -0.740 -1.157 0.976 -0.208 RESID 44 (I): 0.206 -0.297 -0.424 -0.497 1.446 0.206 RESID 45 (R): -0.152 0.151 0.465 0.004 -1.066 -0.152 RESID 46 (I): -0.074 0.133 0.363 -0.158 0.681 -0.074 RESID 47 (T): 0.177 0.195 -0.974 -0.849 -0.612 0.177 RESID 48 (G): -0.195 9999.999 -0.014 1.198 9999.999 -0.195 RESID 49 (V): 0.051 0.096 9999.999 -2.496 1.499 0.051 RESID 50 (P): 9999.999 0.076 -0.656 -0.672 -0.161 9999.999 RESID 51 (E): 0.176 -0.059 -0.226 -0.086 0.220 0.176 RESID 52 (Q): 0.614 0.052 -0.554 0.111 -0.234 0.614 RESID 53 (V): -0.357 0.593 -1.320 -4.366 1.136 -0.357 RESID 54 (R): -0.241 -0.245 -1.615 0.608 -0.276 -0.241 RESID 55 (K): 0.050 -0.086 -3.687 -0.170 -0.225 0.050 RESID 56 (E): -0.325 -0.008 9999.999 0.160 -0.310 -0.325 RESID 57 (L): -0.360 -0.074 -0.625 -0.104 0.896 -0.360 RESID 58 (A): -0.067 -0.510 -0.195 -0.228 -1.960 -0.067 RESID 59 (K): 0.066 0.130 1.039 -0.380 -0.462 0.066 RESID 60 (E): -0.584 0.316 -1.301 -1.264 -0.945 -0.584 RESID 61 (A): -0.199 -0.151 -0.943 0.988 -1.180 -0.199 RESID 62 (E): 0.212 -0.004 -0.161 -0.340 -0.294 0.212 RESID 63 (R): 0.477 -0.205 0.072 0.987 -0.112 0.477 RESID 64 (L): -0.159 -0.180 -0.957 -0.508 0.611 -0.159 RESID 65 (A): -0.341 -0.214 -0.573 -0.734 -0.626 -0.341 RESID 66 (K): -0.445 0.143 -0.403 -0.381 0.371 -0.445 RESID 67 (E): 0.204 -0.120 0.033 -0.147 -0.216 0.204 RESID 68 (F): 0.421 0.213 -0.528 -1.582 -0.070 0.421 RESID 69 (N): -0.050 0.067 9999.999 0.216 -0.140 -0.050 RESID 70 (I): 0.568 -0.028 9999.999 0.901 -1.780 0.568 RESID 71 (T): -0.154 -0.196 -0.180 -0.666 0.619 -0.154 RESID 72 (V): 0.076 0.333 -0.803 -1.021 0.293 0.076 RESID 73 (T): -0.305 -0.815 9999.999 0.848 -0.466 -0.305 RESID 74 (Y): -0.449 -0.027 9999.999 0.257 0.303 -0.449 RESID 75 (T): -0.283 -0.196 9999.999 -1.723 2.868 -0.283 RESID 76 (I): -0.491 0.080 0.312 -0.139 -0.880 -0.491 RESID 77 (R): -0.126 -0.281 9999.999 -0.284 1.776 -0.126 RESID 78 (L): -0.241 -0.528 1.423 0.776 -3.052 -0.241 RESID 79 (E): -0.367 -0.298 -2.507 -1.154 -0.206 -0.367 RESID 80 (H): -0.749 -0.618 9999.999 3.395 -0.315 -0.749 Std.dev. of prediction error for N: 2.02666 ppm Average of prediction error for N: 1.10354 (> 3*2.02666/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.31105 ppm RMS(OBS, PRED) for HA (n=83): 0.310523 ppm Std.dev. of prediction error for C: 1.00288 ppm Average of prediction error for C: 0.454417 (> 3*1.00288/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.10245 ppm RMS(OBS, PRED) for CA (n=79): 1.11168 ppm RMS(OBS, PRED) for CB (n=75): 1.12606 ppm RMS(OBS, PRED) for H (n=78): 0.417384 ppm ############################################################################ For conformer 19: Atom Original SPARTA Difference RESID 2 (E): N 121.100 124.352 -3.252 RESID 2 (E): HA 5.260 5.129 0.131 RESID 2 (E): C 174.300 175.118 -0.818 RESID 2 (E): CA 54.300 54.992 -0.692 RESID 2 (E): CB 32.400 33.145 -0.745 RESID 2 (E): H 8.720 9.179 -0.459 RESID 3 (M): N 122.600 123.207 -0.607 RESID 3 (M): HA 5.120 5.210 -0.090 RESID 3 (M): C 172.600 174.125 -1.525 RESID 3 (M): CA 54.600 54.125 0.475 RESID 3 (M): CB 37.000 34.890 2.110 RESID 3 (M): H 8.990 8.903 0.087 RESID 4 (D): N 126.300 126.805 -0.505 RESID 4 (D): HA 5.650 5.180 0.470 RESID 4 (D): C 175.000 175.279 -0.279 RESID 4 (D): CA 52.600 54.037 -1.437 RESID 4 (D): CB 41.800 41.279 0.521 RESID 4 (D): H 8.810 9.317 -0.507 RESID 5 (I): N 124.600 125.732 -1.132 RESID 5 (I): HA 4.470 4.717 -0.247 RESID 5 (I): C 173.600 174.982 -1.382 RESID 5 (I): CA 60.500 60.337 0.163 RESID 5 (I): CB 41.100 38.792 2.308 RESID 5 (I): H 9.520 9.368 0.152 RESID 6 (R): N 127.500 127.563 -0.063 RESID 6 (R): HA 5.410 5.008 0.402 RESID 6 (R): C 175.300 174.718 0.582 RESID 6 (R): CA 54.400 55.094 -0.694 RESID 6 (R): CB 32.500 30.710 1.790 RESID 6 (R): H 8.970 9.323 -0.353 RESID 7 (F): N 125.400 124.602 0.798 RESID 7 (F): HA 5.720 4.962 0.758 RESID 7 (F): C 174.800 175.005 -0.205 RESID 7 (F): CA 56.000 57.850 -1.850 RESID 7 (F): CB 42.300 40.933 1.367 RESID 7 (F): H 9.530 9.050 0.480 RESID 8 (R): N 121.100 122.903 -1.803 RESID 8 (R): HA 5.700 5.356 0.344 RESID 8 (R): C 175.400 175.527 -0.127 RESID 8 (R): CA 54.500 54.879 -0.379 RESID 8 (R): CB 33.800 33.718 0.082 RESID 8 (R): H 8.770 9.408 -0.638 RESID 9 (G): N 111.500 112.699 -1.199 RESID 9 (G): C 171.200 173.720 -2.520 RESID 9 (G): CA 45.200 45.609 -0.409 RESID 9 (G): H 8.630 8.144 0.486 RESID 10 (D): N 117.300 120.183 -2.883 RESID 10 (D): HA 4.710 4.812 -0.102 RESID 10 (D): C 175.300 174.630 0.670 RESID 10 (D): CA 53.400 54.343 -0.943 RESID 10 (D): CB 41.400 41.467 -0.067 RESID 10 (D): H 8.230 8.395 -0.165 RESID 11 (D): N 119.000 121.306 -2.306 RESID 11 (D): HA 4.690 4.903 -0.213 RESID 11 (D): C 175.500 176.235 -0.735 RESID 11 (D): CA 52.600 52.615 -0.015 RESID 11 (D): CB 41.500 42.716 -1.216 RESID 11 (D): H 7.400 7.748 -0.348 RESID 12 (L): N 125.800 128.498 -2.698 RESID 12 (L): HA 3.850 4.119 -0.269 RESID 12 (L): C 179.100 178.747 0.353 RESID 12 (L): CA 57.800 58.054 -0.254 RESID 12 (L): CB 41.700 41.494 0.206 RESID 12 (L): H 8.520 8.718 -0.198 RESID 13 (E): N 119.800 118.971 0.829 RESID 13 (E): HA 3.980 4.010 -0.030 RESID 13 (E): C 178.600 178.980 -0.380 RESID 13 (E): CA 59.300 59.320 -0.020 RESID 13 (E): CB 29.100 29.498 -0.398 RESID 13 (E): H 8.140 8.415 -0.275 RESID 14 (A): N 122.200 122.484 -0.284 RESID 14 (A): HA 3.380 2.842 0.538 RESID 14 (A): C 179.300 178.820 0.480 RESID 14 (A): CA 54.400 54.218 0.182 RESID 14 (A): CB 18.700 17.770 0.930 RESID 14 (A): H 7.460 7.838 -0.378 RESID 15 (F): N 115.400 119.592 -4.192 RESID 15 (F): HA 3.850 3.770 0.080 RESID 15 (F): C 177.000 176.681 0.319 RESID 15 (F): CA 57.700 61.739 -4.039 RESID 15 (F): CB 37.500 39.087 -1.587 RESID 15 (F): H 7.380 8.027 -0.647 RESID 16 (E): N 118.800 118.931 -0.131 RESID 16 (E): HA 3.660 3.531 0.129 RESID 16 (E): C 178.700 178.804 -0.104 RESID 16 (E): CA 59.800 59.365 0.435 RESID 16 (E): CB 29.100 28.675 0.425 RESID 16 (E): H 7.990 7.949 0.041 RESID 17 (K): N 118.200 118.315 -0.115 RESID 17 (K): HA 3.780 3.958 -0.178 RESID 17 (K): C 179.000 179.015 -0.015 RESID 17 (K): CA 59.600 59.430 0.170 RESID 17 (K): CB 32.400 32.479 -0.079 RESID 17 (K): H 7.550 7.700 -0.150 RESID 18 (A): N 122.400 121.973 0.427 RESID 18 (A): HA 3.890 4.033 -0.143 RESID 18 (A): C 178.900 179.587 -0.687 RESID 18 (A): CA 54.800 54.955 -0.155 RESID 18 (A): CB 17.100 17.762 -0.662 RESID 18 (A): H 8.060 7.729 0.331 RESID 19 (L): N 118.700 119.026 -0.326 RESID 19 (L): HA 3.690 3.826 -0.136 RESID 19 (L): C 177.700 177.921 -0.221 RESID 19 (L): CA 57.900 57.189 0.711 RESID 19 (L): CB 41.700 41.318 0.382 RESID 19 (L): H 8.280 7.278 1.002 RESID 20 (K): N 116.600 118.620 -2.020 RESID 20 (K): HA 3.780 3.714 0.066 RESID 20 (K): C 179.700 178.171 1.529 RESID 20 (K): CA 60.000 59.869 0.131 RESID 20 (K): CB 32.400 32.197 0.203 RESID 20 (K): H 7.760 8.193 -0.433 RESID 21 (E): N 118.700 119.143 -0.443 RESID 21 (E): HA 4.300 4.022 0.278 RESID 21 (E): C 178.500 179.806 -1.306 RESID 21 (E): CA 58.400 59.537 -1.137 RESID 21 (E): CB 29.100 29.365 -0.265 RESID 21 (E): H 7.750 8.004 -0.254 RESID 22 (M): N 119.100 119.134 -0.034 RESID 22 (M): HA 4.390 4.225 0.165 RESID 22 (M): C 178.800 178.769 0.031 RESID 22 (M): CA 57.300 58.399 -1.099 RESID 22 (M): CB 31.200 33.211 -2.011 RESID 22 (M): H 8.300 7.799 0.501 RESID 23 (I): N 120.200 119.279 0.921 RESID 23 (I): HA 3.550 3.651 -0.101 RESID 23 (I): C 177.600 177.913 -0.313 RESID 23 (I): CA 66.100 64.952 1.148 RESID 23 (I): CB 37.700 37.203 0.497 RESID 23 (I): H 8.460 7.945 0.515 RESID 24 (R): N 120.200 120.954 -0.754 RESID 24 (R): HA 3.890 3.829 0.061 RESID 24 (R): C 179.400 178.846 0.554 RESID 24 (R): CA 59.900 59.968 -0.068 RESID 24 (R): CB 30.200 29.920 0.280 RESID 24 (R): H 7.720 8.319 -0.599 RESID 25 (Q): N 117.100 118.277 -1.177 RESID 25 (Q): HA 3.930 4.048 -0.118 RESID 25 (Q): C 177.600 178.545 -0.945 RESID 25 (Q): CA 58.000 58.628 -0.628 RESID 25 (Q): CB 27.800 28.460 -0.660 RESID 25 (Q): H 8.190 7.704 0.486 RESID 26 (A): N 120.300 122.554 -2.254 RESID 26 (A): HA 3.690 4.315 -0.625 RESID 26 (A): C 179.400 180.150 -0.750 RESID 26 (A): CA 54.200 55.163 -0.963 RESID 26 (A): CB 18.300 18.333 -0.033 RESID 26 (A): H 8.240 8.286 -0.046 RESID 27 (R): N 117.500 117.925 -0.425 RESID 27 (R): HA 4.070 4.119 -0.049 RESID 27 (R): C 178.900 178.656 0.244 RESID 27 (R): CA 58.500 59.554 -1.054 RESID 27 (R): CB 29.700 29.951 -0.251 RESID 27 (R): H 8.080 8.272 -0.192 RESID 28 (K): N 119.100 118.190 0.910 RESID 28 (K): HA 4.000 3.996 0.004 RESID 28 (K): C 176.900 176.821 0.079 RESID 28 (K): CA 58.600 58.594 0.006 RESID 28 (K): CB 32.100 31.938 0.162 RESID 28 (K): H 7.520 7.746 -0.226 RESID 29 (F): N 114.500 116.774 -2.274 RESID 29 (F): HA 4.930 4.783 0.147 RESID 29 (F): C 173.600 176.311 -2.711 RESID 29 (F): CA 55.800 57.689 -1.889 RESID 29 (F): CB 39.000 40.597 -1.597 RESID 29 (F): H 7.010 7.576 -0.566 RESID 30 (A): N 121.600 122.359 -0.759 RESID 30 (A): HA 4.130 4.462 -0.332 RESID 30 (A): C 176.700 177.734 -1.034 RESID 30 (A): CA 52.900 52.802 0.098 RESID 30 (A): CB 17.000 19.459 -2.459 RESID 30 (A): H 7.830 8.649 -0.819 RESID 31 (G): N 105.400 106.840 -1.440 RESID 31 (G): C 173.100 172.693 0.407 RESID 31 (G): CA 45.100 45.085 0.015 RESID 31 (G): H 7.950 7.996 -0.046 RESID 32 (T): N 115.700 116.484 -0.784 RESID 32 (T): HA 4.580 5.166 -0.586 RESID 32 (T): C 173.100 173.520 -0.420 RESID 32 (T): CA 61.900 61.196 0.704 RESID 32 (T): CB 70.500 71.652 -1.152 RESID 32 (T): H 8.220 8.794 -0.574 RESID 33 (V): N 125.300 126.386 -1.086 RESID 33 (V): HA 5.150 4.977 0.173 RESID 33 (V): C 175.300 174.586 0.714 RESID 33 (V): CA 60.800 60.503 0.297 RESID 33 (V): CB 34.300 34.195 0.105 RESID 33 (V): H 8.610 9.041 -0.431 RESID 34 (T): N 120.200 122.079 -1.879 RESID 34 (T): HA 4.670 5.268 -0.598 RESID 34 (T): CA 60.200 58.784 1.416 RESID 34 (T): CB 71.600 72.425 -0.825 RESID 34 (T): H 8.890 8.882 0.008 RESID 35 (Y): N 118.100 121.526 -3.426 RESID 35 (Y): HA 5.720 5.762 -0.042 RESID 35 (Y): C 174.400 173.149 1.251 RESID 35 (Y): CA 56.200 56.085 0.115 RESID 35 (Y): CB 41.800 41.846 -0.046 RESID 35 (Y): H 8.360 8.766 -0.406 RESID 36 (T): N 115.200 113.900 1.300 RESID 36 (T): HA 4.400 5.313 -0.913 RESID 36 (T): CA 60.200 60.650 -0.450 RESID 36 (T): CB 71.800 71.038 0.762 RESID 36 (T): H 9.020 9.196 -0.176 RESID 37 (L): N 129.300 128.075 1.225 RESID 37 (L): HA 5.020 5.095 -0.075 RESID 37 (L): C 174.900 175.242 -0.342 RESID 37 (L): CA 54.400 54.092 0.308 RESID 37 (L): CB 43.800 43.763 0.037 RESID 37 (L): H 8.850 9.103 -0.253 RESID 38 (D): N 127.200 127.279 -0.079 RESID 38 (D): HA 4.850 4.977 -0.127 RESID 38 (D): CA 53.000 52.761 0.239 RESID 38 (D): CB 42.300 41.982 0.318 RESID 38 (D): H 8.740 9.124 -0.384 RESID 39 (G): N 114.000 115.732 -1.732 RESID 39 (G): C 174.000 174.559 -0.559 RESID 39 (G): CA 47.400 47.272 0.128 RESID 39 (G): H 8.700 8.871 -0.171 RESID 40 (N): N 124.400 124.201 0.199 RESID 40 (N): HA 5.070 4.756 0.314 RESID 40 (N): C 173.100 173.872 -0.772 RESID 40 (N): CA 53.200 52.835 0.365 RESID 40 (N): CB 39.300 39.472 -0.172 RESID 40 (N): H 8.740 8.443 0.297 RESID 41 (D): N 118.500 119.198 -0.698 RESID 41 (D): HA 5.410 4.939 0.471 RESID 41 (D): C 173.600 174.417 -0.817 RESID 41 (D): CA 53.700 53.412 0.288 RESID 41 (D): CB 43.800 41.995 1.805 RESID 41 (D): H 7.980 7.906 0.074 RESID 42 (L): N 125.100 126.842 -1.742 RESID 42 (L): HA 4.960 5.117 -0.157 RESID 42 (L): C 173.600 175.066 -1.466 RESID 42 (L): CA 53.400 53.825 -0.425 RESID 42 (L): CB 43.700 44.352 -0.652 RESID 42 (L): H 8.520 9.530 -1.010 RESID 43 (E): N 127.800 126.749 1.051 RESID 43 (E): HA 5.280 4.755 0.525 RESID 43 (E): C 174.900 175.299 -0.399 RESID 43 (E): CA 54.500 56.260 -1.760 RESID 43 (E): CB 32.000 30.380 1.620 RESID 43 (E): H 8.990 9.061 -0.071 RESID 44 (I): N 126.300 126.611 -0.311 RESID 44 (I): HA 4.760 5.080 -0.320 RESID 44 (I): C 173.800 175.473 -1.673 RESID 44 (I): CA 60.000 60.117 -0.117 RESID 44 (I): CB 41.200 40.405 0.795 RESID 44 (I): H 9.590 9.156 0.434 RESID 45 (R): N 127.800 126.213 1.587 RESID 45 (R): HA 5.250 5.075 0.175 RESID 45 (R): C 175.300 175.143 0.157 RESID 45 (R): CA 55.000 54.510 0.490 RESID 45 (R): CB 31.700 32.129 -0.429 RESID 45 (R): H 9.130 9.329 -0.199 RESID 46 (I): N 125.800 125.558 0.242 RESID 46 (I): HA 5.150 4.958 0.192 RESID 46 (I): C 175.600 174.945 0.655 RESID 46 (I): CA 60.100 60.092 0.008 RESID 46 (I): CB 39.900 38.391 1.509 RESID 46 (I): H 9.180 9.101 0.079 RESID 47 (T): N 118.800 121.915 -3.115 RESID 47 (T): HA 5.010 4.747 0.263 RESID 47 (T): C 174.300 175.359 -1.059 RESID 47 (T): CA 60.100 61.459 -1.359 RESID 47 (T): CB 70.900 70.133 0.767 RESID 47 (T): H 9.020 8.933 0.087 RESID 48 (G): N 109.000 114.617 -5.617 RESID 48 (G): C 174.700 173.957 0.743 RESID 48 (G): CA 46.200 46.830 -0.630 RESID 48 (G): H 8.350 8.806 -0.456 RESID 49 (V): N 114.200 113.889 0.311 RESID 49 (V): HA 4.260 4.659 -0.399 RESID 49 (V): CA 58.200 58.107 0.093 RESID 49 (V): CB 32.500 33.960 -1.460 RESID 49 (V): H 7.760 7.131 0.629 RESID 50 (P): HA 4.580 4.663 -0.083 RESID 50 (P): C 177.200 177.492 -0.292 RESID 50 (P): CA 61.800 62.810 -1.010 RESID 50 (P): CB 32.500 31.583 0.917 RESID 51 (E): N 123.400 123.717 -0.317 RESID 51 (E): HA 4.000 4.011 -0.011 RESID 51 (E): C 178.500 178.683 -0.183 RESID 51 (E): CA 59.500 59.400 0.100 RESID 51 (E): CB 29.300 29.014 0.286 RESID 51 (E): H 8.890 8.612 0.278 RESID 52 (Q): N 115.200 118.340 -3.140 RESID 52 (Q): HA 4.100 4.055 0.045 RESID 52 (Q): C 177.300 177.271 0.029 RESID 52 (Q): CA 58.600 58.603 -0.003 RESID 52 (Q): CB 27.700 28.150 -0.450 RESID 52 (Q): H 8.910 8.340 0.570 RESID 53 (V): N 114.900 120.608 -5.708 RESID 53 (V): HA 4.120 3.819 0.301 RESID 53 (V): C 176.100 177.520 -1.420 RESID 53 (V): CA 62.100 65.857 -3.757 RESID 53 (V): CB 31.900 31.638 0.262 RESID 53 (V): H 7.080 7.543 -0.463 RESID 54 (R): N 121.500 120.790 0.710 RESID 54 (R): HA 3.620 3.866 -0.246 RESID 54 (R): C 177.100 178.101 -1.001 RESID 54 (R): CA 60.400 59.255 1.145 RESID 54 (R): CB 29.700 29.903 -0.203 RESID 54 (R): H 7.510 8.007 -0.497 RESID 55 (K): N 116.800 117.631 -0.831 RESID 55 (K): HA 3.890 4.008 -0.118 RESID 55 (K): C 176.000 178.737 -2.737 RESID 55 (K): CA 59.600 59.372 0.228 RESID 55 (K): CB 31.800 32.227 -0.427 RESID 55 (K): H 8.170 8.128 0.042 RESID 56 (E): N 120.200 119.500 0.700 RESID 56 (E): HA 4.050 4.043 0.007 RESID 56 (E): CA 59.100 59.176 -0.076 RESID 56 (E): CB 29.200 29.430 -0.230 RESID 56 (E): H 7.600 7.808 -0.208 RESID 57 (L): N 120.200 120.778 -0.578 RESID 57 (L): HA 3.970 4.034 -0.064 RESID 57 (L): C 178.300 178.561 -0.261 RESID 57 (L): CA 57.700 57.780 -0.080 RESID 57 (L): CB 42.000 41.870 0.130 RESID 57 (L): H 7.980 8.060 -0.080 RESID 58 (A): N 120.600 121.607 -1.007 RESID 58 (A): HA 3.400 3.528 -0.128 RESID 58 (A): C 178.600 178.770 -0.170 RESID 58 (A): CA 55.200 55.161 0.039 RESID 58 (A): CB 17.600 18.030 -0.430 RESID 58 (A): H 7.820 8.574 -0.754 RESID 59 (K): N 116.600 118.084 -1.484 RESID 59 (K): HA 3.990 3.879 0.111 RESID 59 (K): C 179.900 178.648 1.252 RESID 59 (K): CA 59.400 59.750 -0.350 RESID 59 (K): CB 32.000 32.550 -0.550 RESID 59 (K): H 7.630 7.906 -0.276 RESID 60 (E): N 120.700 119.114 1.586 RESID 60 (E): HA 4.390 4.072 0.318 RESID 60 (E): C 178.100 178.308 -0.208 RESID 60 (E): CA 58.100 59.036 -0.936 RESID 60 (E): CB 28.800 29.154 -0.354 RESID 60 (E): H 7.950 8.253 -0.303 RESID 61 (A): N 122.400 122.388 0.012 RESID 61 (A): HA 4.160 4.218 -0.058 RESID 61 (A): C 179.100 180.091 -0.991 RESID 61 (A): CA 56.000 55.169 0.831 RESID 61 (A): CB 17.300 18.076 -0.776 RESID 61 (A): H 8.300 8.392 -0.092 RESID 62 (E): N 115.600 117.574 -1.974 RESID 62 (E): HA 4.040 4.080 -0.040 RESID 62 (E): C 179.200 178.967 0.233 RESID 62 (E): CA 59.200 59.289 -0.089 RESID 62 (E): CB 29.300 29.082 0.218 RESID 62 (E): H 8.100 7.632 0.468 RESID 63 (R): N 122.800 120.903 1.897 RESID 63 (R): HA 4.040 4.062 -0.022 RESID 63 (R): C 179.100 178.802 0.298 RESID 63 (R): CA 59.600 58.934 0.666 RESID 63 (R): CB 29.800 29.833 -0.033 RESID 63 (R): H 8.250 7.730 0.520 RESID 64 (L): N 120.800 120.097 0.703 RESID 64 (L): HA 3.870 3.966 -0.096 RESID 64 (L): C 178.200 179.168 -0.968 RESID 64 (L): CA 57.500 58.000 -0.500 RESID 64 (L): CB 42.300 41.806 0.494 RESID 64 (L): H 8.460 8.486 -0.026 RESID 65 (A): N 120.200 121.415 -1.215 RESID 65 (A): HA 4.050 4.181 -0.131 RESID 65 (A): C 179.500 179.768 -0.268 RESID 65 (A): CA 55.200 55.685 -0.485 RESID 65 (A): CB 17.900 18.648 -0.748 RESID 65 (A): H 8.190 8.148 0.042 RESID 66 (K): N 116.500 117.348 -0.848 RESID 66 (K): HA 4.190 4.057 0.133 RESID 66 (K): C 178.800 179.342 -0.542 RESID 66 (K): CA 58.900 59.182 -0.282 RESID 66 (K): CB 32.300 32.116 0.184 RESID 66 (K): H 7.700 7.969 -0.269 RESID 67 (E): N 120.200 119.574 0.626 RESID 67 (E): HA 3.840 3.877 -0.037 RESID 67 (E): C 178.000 177.934 0.066 RESID 67 (E): CA 59.100 58.710 0.390 RESID 67 (E): CB 29.300 29.230 0.070 RESID 67 (E): H 8.270 7.813 0.457 RESID 68 (F): N 113.400 116.371 -2.971 RESID 68 (F): HA 4.760 4.584 0.176 RESID 68 (F): C 174.400 174.717 -0.317 RESID 68 (F): CA 56.300 57.911 -1.611 RESID 68 (F): CB 39.400 39.822 -0.422 RESID 68 (F): H 7.800 7.354 0.446 RESID 69 (N): N 118.200 113.735 4.465 RESID 69 (N): HA 4.510 4.365 0.145 RESID 69 (N): CA 54.200 54.570 -0.370 RESID 69 (N): CB 37.000 37.042 -0.042 RESID 69 (N): H 7.950 8.019 -0.069 RESID 70 (I): N 113.900 115.167 -1.267 RESID 70 (I): HA 4.950 4.751 0.199 RESID 70 (I): CA 59.800 59.134 0.666 RESID 70 (I): CB 40.000 40.490 -0.490 RESID 70 (I): H 8.480 7.663 0.817 RESID 71 (T): N 113.600 118.475 -4.875 RESID 71 (T): HA 4.820 5.016 -0.196 RESID 71 (T): C 173.500 173.892 -0.392 RESID 71 (T): CA 61.500 62.178 -0.678 RESID 71 (T): CB 71.200 70.616 0.584 RESID 71 (T): H 8.520 8.364 0.156 RESID 72 (V): N 122.600 124.136 -1.536 RESID 72 (V): HA 5.330 5.062 0.268 RESID 72 (V): C 173.200 173.902 -0.702 RESID 72 (V): CA 59.200 60.290 -1.090 RESID 72 (V): CB 35.800 35.379 0.421 RESID 72 (V): H 8.720 8.627 0.093 RESID 73 (T): N 119.300 119.421 -0.121 RESID 73 (T): HA 4.410 5.302 -0.892 RESID 73 (T): CA 60.100 59.693 0.407 RESID 73 (T): CB 71.800 71.507 0.293 RESID 73 (T): H 8.430 8.662 -0.232 RESID 74 (Y): N 118.100 119.273 -1.173 RESID 74 (Y): HA 5.530 6.189 -0.659 RESID 74 (Y): CA 55.900 55.404 0.496 RESID 74 (Y): CB 41.600 41.344 0.256 RESID 74 (Y): H 8.120 8.606 -0.486 RESID 75 (T): N 115.000 119.865 -4.865 RESID 75 (T): HA 4.590 4.905 -0.315 RESID 75 (T): CA 60.700 61.587 -0.887 RESID 75 (T): CB 71.700 70.751 0.949 RESID 75 (T): H 8.810 9.129 -0.319 RESID 76 (I): N 124.400 124.964 -0.564 RESID 76 (I): HA 4.800 4.857 -0.057 RESID 76 (I): C 175.300 174.825 0.475 RESID 76 (I): CA 59.900 60.338 -0.438 RESID 76 (I): CB 39.500 41.616 -2.116 RESID 76 (I): H 8.650 8.973 -0.323 RESID 77 (R): N 125.900 128.163 -2.263 RESID 77 (R): HA 4.570 4.658 -0.088 RESID 77 (R): CA 55.100 55.821 -0.721 RESID 77 (R): CB 32.500 30.789 1.711 RESID 77 (R): H 8.680 8.842 -0.162 RESID 78 (L): N 124.400 127.514 -3.114 RESID 78 (L): HA 4.320 4.954 -0.634 RESID 78 (L): C 177.000 174.870 2.130 RESID 78 (L): CA 55.200 54.022 1.178 RESID 78 (L): CB 42.200 44.136 -1.936 RESID 78 (L): H 8.500 9.006 -0.506 RESID 79 (E): N 121.300 126.219 -4.919 RESID 79 (E): HA 4.150 4.688 -0.538 RESID 79 (E): C 173.700 175.337 -1.637 RESID 79 (E): CA 55.400 55.856 -0.456 RESID 79 (E): CB 30.100 30.162 -0.062 RESID 79 (E): H 8.310 8.895 -0.585 RESID 80 (H): N 125.300 124.894 0.406 RESID 80 (H): HA 4.580 5.205 -0.625 RESID 80 (H): CA 57.100 54.277 2.823 RESID 80 (H): CB 30.300 33.453 -3.153 RESID 80 (H): H 8.090 8.742 -0.652 N HA C CA CB H RESID 2 (E): -0.459 0.131 -0.818 -0.692 -0.745 -0.459 RESID 3 (M): 0.087 -0.090 -1.525 0.475 2.110 0.087 RESID 4 (D): -0.507 0.470 -0.279 -1.437 0.521 -0.507 RESID 5 (I): 0.152 -0.247 -1.382 0.163 2.308 0.152 RESID 6 (R): -0.353 0.402 0.582 -0.694 1.790 -0.353 RESID 7 (F): 0.480 0.758 -0.205 -1.850 1.367 0.480 RESID 8 (R): -0.638 0.344 -0.127 -0.379 0.082 -0.638 RESID 9 (G): 0.486 9999.999 -2.520 -0.409 9999.999 0.486 RESID 10 (D): -0.165 -0.102 0.670 -0.943 -0.067 -0.165 RESID 11 (D): -0.348 -0.213 -0.735 -0.015 -1.216 -0.348 RESID 12 (L): -0.198 -0.269 0.353 -0.254 0.206 -0.198 RESID 13 (E): -0.275 -0.030 -0.380 -0.020 -0.398 -0.275 RESID 14 (A): -0.378 0.538 0.480 0.182 0.930 -0.378 RESID 15 (F): -0.647 0.080 0.319 -4.039 -1.587 -0.647 RESID 16 (E): 0.041 0.129 -0.104 0.435 0.425 0.041 RESID 17 (K): -0.150 -0.178 -0.015 0.170 -0.079 -0.150 RESID 18 (A): 0.331 -0.143 -0.687 -0.155 -0.662 0.331 RESID 19 (L): 1.002 -0.136 -0.221 0.711 0.382 1.002 RESID 20 (K): -0.433 0.066 1.529 0.131 0.203 -0.433 RESID 21 (E): -0.254 0.278 -1.306 -1.137 -0.265 -0.254 RESID 22 (M): 0.501 0.165 0.031 -1.099 -2.011 0.501 RESID 23 (I): 0.515 -0.101 -0.313 1.148 0.497 0.515 RESID 24 (R): -0.599 0.061 0.554 -0.068 0.280 -0.599 RESID 25 (Q): 0.486 -0.118 -0.945 -0.628 -0.660 0.486 RESID 26 (A): -0.046 -0.625 -0.750 -0.963 -0.033 -0.046 RESID 27 (R): -0.192 -0.049 0.244 -1.054 -0.251 -0.192 RESID 28 (K): -0.226 0.004 0.079 0.006 0.162 -0.226 RESID 29 (F): -0.566 0.147 -2.711 -1.889 -1.597 -0.566 RESID 30 (A): -0.819 -0.332 -1.034 0.098 -2.459 -0.819 RESID 31 (G): -0.046 9999.999 0.407 0.015 9999.999 -0.046 RESID 32 (T): -0.574 -0.586 -0.420 0.704 -1.152 -0.574 RESID 33 (V): -0.431 0.173 0.714 0.297 0.105 -0.431 RESID 34 (T): 0.008 -0.598 9999.999 1.416 -0.825 0.008 RESID 35 (Y): -0.406 -0.042 1.251 0.115 -0.046 -0.406 RESID 36 (T): -0.176 -0.913 9999.999 -0.450 0.762 -0.176 RESID 37 (L): -0.253 -0.075 -0.342 0.308 0.037 -0.253 RESID 38 (D): -0.384 -0.127 9999.999 0.239 0.318 -0.384 RESID 39 (G): -0.171 9999.999 -0.559 0.128 9999.999 -0.171 RESID 40 (N): 0.297 0.314 -0.772 0.365 -0.172 0.297 RESID 41 (D): 0.074 0.471 -0.817 0.288 1.805 0.074 RESID 42 (L): -1.010 -0.157 -1.466 -0.425 -0.652 -1.010 RESID 43 (E): -0.071 0.525 -0.399 -1.760 1.620 -0.071 RESID 44 (I): 0.434 -0.320 -1.673 -0.117 0.795 0.434 RESID 45 (R): -0.199 0.175 0.157 0.490 -0.429 -0.199 RESID 46 (I): 0.079 0.192 0.655 0.008 1.509 0.079 RESID 47 (T): 0.087 0.263 -1.059 -1.359 0.767 0.087 RESID 48 (G): -0.456 9999.999 0.743 -0.630 9999.999 -0.456 RESID 49 (V): 0.629 -0.399 9999.999 0.093 -1.460 0.629 RESID 50 (P): 9999.999 -0.083 -0.292 -1.010 0.917 9999.999 RESID 51 (E): 0.278 -0.011 -0.183 0.100 0.286 0.278 RESID 52 (Q): 0.570 0.045 0.029 -0.003 -0.450 0.570 RESID 53 (V): -0.463 0.301 -1.420 -3.757 0.262 -0.463 RESID 54 (R): -0.497 -0.246 -1.001 1.145 -0.203 -0.497 RESID 55 (K): 0.042 -0.118 -2.737 0.228 -0.427 0.042 RESID 56 (E): -0.208 0.007 9999.999 -0.076 -0.230 -0.208 RESID 57 (L): -0.080 -0.064 -0.261 -0.080 0.130 -0.080 RESID 58 (A): -0.754 -0.128 -0.170 0.039 -0.430 -0.754 RESID 59 (K): -0.276 0.111 1.252 -0.350 -0.550 -0.276 RESID 60 (E): -0.303 0.318 -0.208 -0.936 -0.354 -0.303 RESID 61 (A): -0.092 -0.058 -0.991 0.831 -0.776 -0.092 RESID 62 (E): 0.468 -0.040 0.233 -0.089 0.218 0.468 RESID 63 (R): 0.520 -0.022 0.298 0.666 -0.033 0.520 RESID 64 (L): -0.026 -0.096 -0.968 -0.500 0.494 -0.026 RESID 65 (A): 0.042 -0.131 -0.268 -0.485 -0.748 0.042 RESID 66 (K): -0.269 0.133 -0.542 -0.282 0.184 -0.269 RESID 67 (E): 0.457 -0.037 0.066 0.390 0.070 0.457 RESID 68 (F): 0.446 0.176 -0.317 -1.611 -0.422 0.446 RESID 69 (N): -0.069 0.145 9999.999 -0.370 -0.042 -0.069 RESID 70 (I): 0.817 0.199 9999.999 0.666 -0.490 0.817 RESID 71 (T): 0.156 -0.196 -0.392 -0.678 0.584 0.156 RESID 72 (V): 0.093 0.268 -0.702 -1.090 0.421 0.093 RESID 73 (T): -0.232 -0.892 9999.999 0.407 0.293 -0.232 RESID 74 (Y): -0.486 -0.659 9999.999 0.496 0.256 -0.486 RESID 75 (T): -0.319 -0.315 9999.999 -0.887 0.949 -0.319 RESID 76 (I): -0.323 -0.057 0.475 -0.438 -2.116 -0.323 RESID 77 (R): -0.162 -0.088 9999.999 -0.721 1.711 -0.162 RESID 78 (L): -0.506 -0.634 2.130 1.178 -1.936 -0.506 RESID 79 (E): -0.585 -0.538 -1.637 -0.456 -0.062 -0.585 RESID 80 (H): -0.652 -0.625 9999.999 2.823 -3.153 -0.652 Std.dev. of prediction error for N: 1.82127 ppm Average of prediction error for N: 0.992436 (> 3*1.82127/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.0772 ppm RMS(OBS, PRED) for HA (n=83): 0.324865 ppm RMS(OBS, PRED) for C (n=67): 0.973464 ppm RMS(OBS, PRED) for CA (n=79): 1.00997 ppm RMS(OBS, PRED) for CB (n=75): 1.01785 ppm RMS(OBS, PRED) for H (n=78): 0.421882 ppm ############################################################################ For conformer 20: Atom Original SPARTA Difference RESID 2 (E): N 121.100 125.261 -4.161 RESID 2 (E): HA 5.260 5.317 -0.057 RESID 2 (E): C 174.300 175.370 -1.070 RESID 2 (E): CA 54.300 54.742 -0.442 RESID 2 (E): CB 32.400 33.593 -1.193 RESID 2 (E): H 8.720 8.716 0.004 RESID 3 (M): N 122.600 119.590 3.010 RESID 3 (M): HA 5.120 5.434 -0.314 RESID 3 (M): C 172.600 174.083 -1.483 RESID 3 (M): CA 54.600 53.528 1.072 RESID 3 (M): CB 37.000 35.135 1.865 RESID 3 (M): H 8.990 8.982 0.008 RESID 4 (D): N 126.300 124.440 1.860 RESID 4 (D): HA 5.650 5.154 0.496 RESID 4 (D): C 175.000 175.540 -0.540 RESID 4 (D): CA 52.600 54.304 -1.704 RESID 4 (D): CB 41.800 41.834 -0.034 RESID 4 (D): H 8.810 9.005 -0.195 RESID 5 (I): N 124.600 123.757 0.843 RESID 5 (I): HA 4.470 4.859 -0.389 RESID 5 (I): C 173.600 174.932 -1.332 RESID 5 (I): CA 60.500 60.172 0.328 RESID 5 (I): CB 41.100 41.757 -0.657 RESID 5 (I): H 9.520 9.164 0.356 RESID 6 (R): N 127.500 126.115 1.385 RESID 6 (R): HA 5.410 5.452 -0.042 RESID 6 (R): C 175.300 175.111 0.189 RESID 6 (R): CA 54.400 54.582 -0.182 RESID 6 (R): CB 32.500 32.381 0.119 RESID 6 (R): H 8.970 8.999 -0.029 RESID 7 (F): N 125.400 123.439 1.961 RESID 7 (F): HA 5.720 5.095 0.625 RESID 7 (F): C 174.800 175.192 -0.392 RESID 7 (F): CA 56.000 57.282 -1.282 RESID 7 (F): CB 42.300 41.247 1.053 RESID 7 (F): H 9.530 8.739 0.791 RESID 8 (R): N 121.100 122.305 -1.205 RESID 8 (R): HA 5.700 5.855 -0.155 RESID 8 (R): C 175.400 175.471 -0.071 RESID 8 (R): CA 54.500 55.183 -0.683 RESID 8 (R): CB 33.800 33.878 -0.078 RESID 8 (R): H 8.770 9.321 -0.551 RESID 9 (G): N 111.500 112.491 -0.991 RESID 9 (G): C 171.200 173.622 -2.422 RESID 9 (G): CA 45.200 45.692 -0.492 RESID 9 (G): H 8.630 8.294 0.336 RESID 10 (D): N 117.300 119.381 -2.081 RESID 10 (D): HA 4.710 4.727 -0.017 RESID 10 (D): C 175.300 176.666 -1.366 RESID 10 (D): CA 53.400 55.781 -2.381 RESID 10 (D): CB 41.400 42.140 -0.740 RESID 10 (D): H 8.230 8.686 -0.456 RESID 11 (D): N 119.000 118.326 0.674 RESID 11 (D): HA 4.690 4.550 0.140 RESID 11 (D): C 175.500 176.516 -1.016 RESID 11 (D): CA 52.600 54.440 -1.840 RESID 11 (D): CB 41.500 41.248 0.252 RESID 11 (D): H 7.400 7.556 -0.156 RESID 12 (L): N 125.800 127.885 -2.085 RESID 12 (L): HA 3.850 4.291 -0.441 RESID 12 (L): C 179.100 178.552 0.548 RESID 12 (L): CA 57.800 58.969 -1.169 RESID 12 (L): CB 41.700 41.401 0.299 RESID 12 (L): H 8.520 8.697 -0.177 RESID 13 (E): N 119.800 117.924 1.876 RESID 13 (E): HA 3.980 4.000 -0.020 RESID 13 (E): C 178.600 179.160 -0.560 RESID 13 (E): CA 59.300 59.322 -0.022 RESID 13 (E): CB 29.100 29.077 0.023 RESID 13 (E): H 8.140 8.270 -0.130 RESID 14 (A): N 122.200 122.421 -0.221 RESID 14 (A): HA 3.380 3.256 0.124 RESID 14 (A): C 179.300 179.210 0.090 RESID 14 (A): CA 54.400 54.259 0.141 RESID 14 (A): CB 18.700 17.653 1.047 RESID 14 (A): H 7.460 7.491 -0.031 RESID 15 (F): N 115.400 115.791 -0.391 RESID 15 (F): HA 3.850 4.020 -0.170 RESID 15 (F): C 177.000 178.380 -1.380 RESID 15 (F): CA 57.700 60.919 -3.219 RESID 15 (F): CB 37.500 38.752 -1.252 RESID 15 (F): H 7.380 7.413 -0.033 RESID 16 (E): N 118.800 117.759 1.041 RESID 16 (E): HA 3.660 3.942 -0.282 RESID 16 (E): C 178.700 178.642 0.058 RESID 16 (E): CA 59.800 59.012 0.788 RESID 16 (E): CB 29.100 29.450 -0.350 RESID 16 (E): H 7.990 8.310 -0.320 RESID 17 (K): N 118.200 119.510 -1.310 RESID 17 (K): HA 3.780 3.926 -0.146 RESID 17 (K): C 179.000 178.815 0.185 RESID 17 (K): CA 59.600 59.208 0.392 RESID 17 (K): CB 32.400 32.079 0.321 RESID 17 (K): H 7.550 8.041 -0.491 RESID 18 (A): N 122.400 121.813 0.587 RESID 18 (A): HA 3.890 3.987 -0.097 RESID 18 (A): C 178.900 180.290 -1.390 RESID 18 (A): CA 54.800 54.735 0.065 RESID 18 (A): CB 17.100 17.671 -0.571 RESID 18 (A): H 8.060 7.139 0.921 RESID 19 (L): N 118.700 119.431 -0.731 RESID 19 (L): HA 3.690 3.985 -0.295 RESID 19 (L): C 177.700 178.234 -0.534 RESID 19 (L): CA 57.900 57.493 0.407 RESID 19 (L): CB 41.700 41.446 0.254 RESID 19 (L): H 8.280 7.937 0.343 RESID 20 (K): N 116.600 118.794 -2.194 RESID 20 (K): HA 3.780 3.800 -0.020 RESID 20 (K): C 179.700 178.691 1.009 RESID 20 (K): CA 60.000 59.894 0.106 RESID 20 (K): CB 32.400 32.183 0.217 RESID 20 (K): H 7.760 8.321 -0.561 RESID 21 (E): N 118.700 119.323 -0.623 RESID 21 (E): HA 4.300 4.057 0.243 RESID 21 (E): C 178.500 179.873 -1.373 RESID 21 (E): CA 58.400 59.542 -1.142 RESID 21 (E): CB 29.100 29.531 -0.431 RESID 21 (E): H 7.750 7.893 -0.143 RESID 22 (M): N 119.100 119.339 -0.239 RESID 22 (M): HA 4.390 4.193 0.197 RESID 22 (M): C 178.800 178.669 0.131 RESID 22 (M): CA 57.300 58.408 -1.108 RESID 22 (M): CB 31.200 32.890 -1.690 RESID 22 (M): H 8.300 8.027 0.273 RESID 23 (I): N 120.200 119.178 1.022 RESID 23 (I): HA 3.550 3.616 -0.066 RESID 23 (I): C 177.600 177.936 -0.336 RESID 23 (I): CA 66.100 65.097 1.003 RESID 23 (I): CB 37.700 37.760 -0.060 RESID 23 (I): H 8.460 8.293 0.167 RESID 24 (R): N 120.200 120.619 -0.419 RESID 24 (R): HA 3.890 3.931 -0.041 RESID 24 (R): C 179.400 178.919 0.481 RESID 24 (R): CA 59.900 59.879 0.021 RESID 24 (R): CB 30.200 30.091 0.109 RESID 24 (R): H 7.720 8.353 -0.633 RESID 25 (Q): N 117.100 118.525 -1.425 RESID 25 (Q): HA 3.930 4.096 -0.166 RESID 25 (Q): C 177.600 178.412 -0.812 RESID 25 (Q): CA 58.000 58.702 -0.702 RESID 25 (Q): CB 27.800 28.360 -0.560 RESID 25 (Q): H 8.190 8.035 0.155 RESID 26 (A): N 120.300 122.732 -2.432 RESID 26 (A): HA 3.690 4.174 -0.484 RESID 26 (A): C 179.400 179.821 -0.421 RESID 26 (A): CA 54.200 55.173 -0.973 RESID 26 (A): CB 18.300 18.335 -0.035 RESID 26 (A): H 8.240 8.401 -0.161 RESID 27 (R): N 117.500 117.568 -0.068 RESID 27 (R): HA 4.070 4.127 -0.057 RESID 27 (R): C 178.900 179.290 -0.390 RESID 27 (R): CA 58.500 59.345 -0.845 RESID 27 (R): CB 29.700 29.936 -0.236 RESID 27 (R): H 8.080 8.082 -0.002 RESID 28 (K): N 119.100 119.263 -0.163 RESID 28 (K): HA 4.000 3.877 0.123 RESID 28 (K): C 176.900 175.329 1.571 RESID 28 (K): CA 58.600 58.547 0.053 RESID 28 (K): CB 32.100 32.179 -0.079 RESID 28 (K): H 7.520 7.483 0.037 RESID 29 (F): N 114.500 116.182 -1.682 RESID 29 (F): HA 4.930 5.121 -0.191 RESID 29 (F): C 173.600 175.068 -1.468 RESID 29 (F): CA 55.800 56.984 -1.184 RESID 29 (F): CB 39.000 42.662 -3.662 RESID 29 (F): H 7.010 7.722 -0.712 RESID 30 (A): N 121.600 124.173 -2.573 RESID 30 (A): HA 4.130 4.544 -0.414 RESID 30 (A): C 176.700 177.016 -0.316 RESID 30 (A): CA 52.900 51.564 1.336 RESID 30 (A): CB 17.000 18.340 -1.340 RESID 30 (A): H 7.830 8.583 -0.753 RESID 31 (G): N 105.400 109.401 -4.001 RESID 31 (G): C 173.100 171.777 1.323 RESID 31 (G): CA 45.100 44.798 0.302 RESID 31 (G): H 7.950 8.195 -0.245 RESID 32 (T): N 115.700 116.028 -0.328 RESID 32 (T): HA 4.580 5.138 -0.558 RESID 32 (T): C 173.100 173.542 -0.442 RESID 32 (T): CA 61.900 61.601 0.299 RESID 32 (T): CB 70.500 70.411 0.089 RESID 32 (T): H 8.220 8.600 -0.380 RESID 33 (V): N 125.300 127.613 -2.313 RESID 33 (V): HA 5.150 4.841 0.309 RESID 33 (V): C 175.300 175.232 0.068 RESID 33 (V): CA 60.800 61.019 -0.219 RESID 33 (V): CB 34.300 32.806 1.494 RESID 33 (V): H 8.610 9.067 -0.457 RESID 34 (T): N 120.200 119.725 0.475 RESID 34 (T): HA 4.670 5.241 -0.571 RESID 34 (T): CA 60.200 60.652 -0.452 RESID 34 (T): CB 71.600 70.353 1.247 RESID 34 (T): H 8.890 8.990 -0.100 RESID 35 (Y): N 118.100 119.243 -1.143 RESID 35 (Y): HA 5.720 6.235 -0.515 RESID 35 (Y): C 174.400 172.768 1.632 RESID 35 (Y): CA 56.200 55.830 0.370 RESID 35 (Y): CB 41.800 42.560 -0.760 RESID 35 (Y): H 8.360 8.608 -0.248 RESID 36 (T): N 115.200 115.224 -0.024 RESID 36 (T): HA 4.400 4.996 -0.596 RESID 36 (T): CA 60.200 60.197 0.003 RESID 36 (T): CB 71.800 71.443 0.357 RESID 36 (T): H 9.020 9.005 0.015 RESID 37 (L): N 129.300 130.186 -0.886 RESID 37 (L): HA 5.020 4.835 0.185 RESID 37 (L): C 174.900 175.028 -0.128 RESID 37 (L): CA 54.400 53.925 0.475 RESID 37 (L): CB 43.800 43.788 0.012 RESID 37 (L): H 8.850 8.989 -0.139 RESID 38 (D): N 127.200 126.563 0.637 RESID 38 (D): HA 4.850 4.901 -0.051 RESID 38 (D): CA 53.000 52.690 0.310 RESID 38 (D): CB 42.300 42.543 -0.243 RESID 38 (D): H 8.740 8.925 -0.185 RESID 39 (G): N 114.000 116.503 -2.503 RESID 39 (G): C 174.000 174.684 -0.684 RESID 39 (G): CA 47.400 47.251 0.149 RESID 39 (G): H 8.700 8.966 -0.266 RESID 40 (N): N 124.400 124.342 0.058 RESID 40 (N): HA 5.070 4.757 0.313 RESID 40 (N): C 173.100 173.578 -0.478 RESID 40 (N): CA 53.200 52.750 0.450 RESID 40 (N): CB 39.300 39.659 -0.359 RESID 40 (N): H 8.740 8.671 0.069 RESID 41 (D): N 118.500 118.136 0.364 RESID 41 (D): HA 5.410 5.486 -0.076 RESID 41 (D): C 173.600 174.405 -0.805 RESID 41 (D): CA 53.700 52.696 1.004 RESID 41 (D): CB 43.800 44.095 -0.295 RESID 41 (D): H 7.980 7.864 0.116 RESID 42 (L): N 125.100 125.988 -0.888 RESID 42 (L): HA 4.960 5.043 -0.083 RESID 42 (L): C 173.600 175.490 -1.890 RESID 42 (L): CA 53.400 53.572 -0.172 RESID 42 (L): CB 43.700 44.619 -0.919 RESID 42 (L): H 8.520 9.534 -1.014 RESID 43 (E): N 127.800 127.850 -0.050 RESID 43 (E): HA 5.280 4.730 0.550 RESID 43 (E): C 174.900 175.390 -0.490 RESID 43 (E): CA 54.500 56.068 -1.568 RESID 43 (E): CB 32.000 30.334 1.666 RESID 43 (E): H 8.990 9.092 -0.102 RESID 44 (I): N 126.300 128.043 -1.743 RESID 44 (I): HA 4.760 5.112 -0.352 RESID 44 (I): C 173.800 174.703 -0.903 RESID 44 (I): CA 60.000 60.210 -0.210 RESID 44 (I): CB 41.200 41.145 0.055 RESID 44 (I): H 9.590 9.126 0.464 RESID 45 (R): N 127.800 128.867 -1.067 RESID 45 (R): HA 5.250 5.409 -0.159 RESID 45 (R): C 175.300 174.522 0.778 RESID 45 (R): CA 55.000 54.481 0.519 RESID 45 (R): CB 31.700 33.642 -1.942 RESID 45 (R): H 9.130 9.871 -0.741 RESID 46 (I): N 125.800 127.787 -1.987 RESID 46 (I): HA 5.150 5.025 0.125 RESID 46 (I): C 175.600 174.806 0.794 RESID 46 (I): CA 60.100 59.976 0.124 RESID 46 (I): CB 39.900 39.532 0.368 RESID 46 (I): H 9.180 8.892 0.288 RESID 47 (T): N 118.800 121.097 -2.297 RESID 47 (T): HA 5.010 4.773 0.237 RESID 47 (T): C 174.300 175.566 -1.266 RESID 47 (T): CA 60.100 60.871 -0.771 RESID 47 (T): CB 70.900 71.135 -0.235 RESID 47 (T): H 9.020 9.061 -0.041 RESID 48 (G): N 109.000 114.533 -5.533 RESID 48 (G): C 174.700 174.201 0.499 RESID 48 (G): CA 46.200 45.818 0.382 RESID 48 (G): H 8.350 8.698 -0.348 RESID 49 (V): N 114.200 118.238 -4.038 RESID 49 (V): HA 4.260 4.150 0.110 RESID 49 (V): CA 58.200 60.064 -1.864 RESID 49 (V): CB 32.500 32.044 0.456 RESID 49 (V): H 7.760 7.186 0.574 RESID 50 (P): HA 4.580 4.597 -0.017 RESID 50 (P): C 177.200 177.698 -0.498 RESID 50 (P): CA 61.800 62.395 -0.595 RESID 50 (P): CB 32.500 32.379 0.121 RESID 51 (E): N 123.400 124.124 -0.724 RESID 51 (E): HA 4.000 3.879 0.121 RESID 51 (E): C 178.500 178.225 0.275 RESID 51 (E): CA 59.500 59.650 -0.150 RESID 51 (E): CB 29.300 29.379 -0.079 RESID 51 (E): H 8.890 8.986 -0.096 RESID 52 (Q): N 115.200 117.030 -1.830 RESID 52 (Q): HA 4.100 4.083 0.017 RESID 52 (Q): C 177.300 177.394 -0.094 RESID 52 (Q): CA 58.600 58.068 0.532 RESID 52 (Q): CB 27.700 28.015 -0.315 RESID 52 (Q): H 8.910 8.462 0.448 RESID 53 (V): N 114.900 120.123 -5.223 RESID 53 (V): HA 4.120 3.883 0.237 RESID 53 (V): C 176.100 177.541 -1.441 RESID 53 (V): CA 62.100 65.479 -3.379 RESID 53 (V): CB 31.900 31.711 0.189 RESID 53 (V): H 7.080 7.278 -0.198 RESID 54 (R): N 121.500 120.615 0.885 RESID 54 (R): HA 3.620 3.900 -0.280 RESID 54 (R): C 177.100 178.142 -1.042 RESID 54 (R): CA 60.400 59.787 0.613 RESID 54 (R): CB 29.700 29.851 -0.151 RESID 54 (R): H 7.510 8.075 -0.565 RESID 55 (K): N 116.800 117.576 -0.776 RESID 55 (K): HA 3.890 4.028 -0.138 RESID 55 (K): C 176.000 178.721 -2.721 RESID 55 (K): CA 59.600 59.329 0.271 RESID 55 (K): CB 31.800 32.309 -0.509 RESID 55 (K): H 8.170 7.668 0.502 RESID 56 (E): N 120.200 119.524 0.676 RESID 56 (E): HA 4.050 4.089 -0.039 RESID 56 (E): CA 59.100 58.807 0.293 RESID 56 (E): CB 29.200 30.064 -0.864 RESID 56 (E): H 7.600 7.859 -0.259 RESID 57 (L): N 120.200 120.315 -0.115 RESID 57 (L): HA 3.970 3.974 -0.004 RESID 57 (L): C 178.300 178.619 -0.319 RESID 57 (L): CA 57.700 57.936 -0.236 RESID 57 (L): CB 42.000 41.778 0.222 RESID 57 (L): H 7.980 8.309 -0.329 RESID 58 (A): N 120.600 121.754 -1.154 RESID 58 (A): HA 3.400 3.936 -0.536 RESID 58 (A): C 178.600 178.889 -0.289 RESID 58 (A): CA 55.200 55.416 -0.216 RESID 58 (A): CB 17.600 18.560 -0.960 RESID 58 (A): H 7.820 8.539 -0.719 RESID 59 (K): N 116.600 118.070 -1.470 RESID 59 (K): HA 3.990 3.875 0.115 RESID 59 (K): C 179.900 178.790 1.110 RESID 59 (K): CA 59.400 59.766 -0.366 RESID 59 (K): CB 32.000 32.508 -0.508 RESID 59 (K): H 7.630 7.778 -0.148 RESID 60 (E): N 120.700 118.965 1.735 RESID 60 (E): HA 4.390 4.035 0.355 RESID 60 (E): C 178.100 178.531 -0.431 RESID 60 (E): CA 58.100 59.576 -1.476 RESID 60 (E): CB 28.800 29.235 -0.435 RESID 60 (E): H 7.950 8.577 -0.627 RESID 61 (A): N 122.400 121.961 0.439 RESID 61 (A): HA 4.160 4.377 -0.217 RESID 61 (A): C 179.100 180.177 -1.077 RESID 61 (A): CA 56.000 54.981 1.019 RESID 61 (A): CB 17.300 18.304 -1.004 RESID 61 (A): H 8.300 8.375 -0.075 RESID 62 (E): N 115.600 117.892 -2.292 RESID 62 (E): HA 4.040 4.019 0.021 RESID 62 (E): C 179.200 179.353 -0.153 RESID 62 (E): CA 59.200 59.603 -0.403 RESID 62 (E): CB 29.300 29.412 -0.112 RESID 62 (E): H 8.100 7.935 0.165 RESID 63 (R): N 122.800 120.352 2.448 RESID 63 (R): HA 4.040 4.184 -0.144 RESID 63 (R): C 179.100 179.024 0.076 RESID 63 (R): CA 59.600 58.877 0.723 RESID 63 (R): CB 29.800 30.070 -0.270 RESID 63 (R): H 8.250 7.737 0.513 RESID 64 (L): N 120.800 120.229 0.571 RESID 64 (L): HA 3.870 3.982 -0.112 RESID 64 (L): C 178.200 179.183 -0.983 RESID 64 (L): CA 57.500 58.016 -0.516 RESID 64 (L): CB 42.300 41.760 0.540 RESID 64 (L): H 8.460 8.646 -0.186 RESID 65 (A): N 120.200 121.309 -1.109 RESID 65 (A): HA 4.050 4.362 -0.312 RESID 65 (A): C 179.500 180.179 -0.679 RESID 65 (A): CA 55.200 55.974 -0.774 RESID 65 (A): CB 17.900 18.432 -0.532 RESID 65 (A): H 8.190 8.803 -0.613 RESID 66 (K): N 116.500 117.885 -1.385 RESID 66 (K): HA 4.190 4.073 0.117 RESID 66 (K): C 178.800 179.022 -0.222 RESID 66 (K): CA 58.900 59.624 -0.724 RESID 66 (K): CB 32.300 32.134 0.166 RESID 66 (K): H 7.700 8.258 -0.558 RESID 67 (E): N 120.200 119.409 0.791 RESID 67 (E): HA 3.840 3.932 -0.092 RESID 67 (E): C 178.000 177.980 0.020 RESID 67 (E): CA 59.100 59.223 -0.123 RESID 67 (E): CB 29.300 29.269 0.031 RESID 67 (E): H 8.270 8.160 0.110 RESID 68 (F): N 113.400 115.020 -1.620 RESID 68 (F): HA 4.760 4.525 0.235 RESID 68 (F): C 174.400 174.814 -0.414 RESID 68 (F): CA 56.300 57.691 -1.391 RESID 68 (F): CB 39.400 39.512 -0.112 RESID 68 (F): H 7.800 7.640 0.160 RESID 69 (N): N 118.200 117.752 0.448 RESID 69 (N): HA 4.510 4.321 0.189 RESID 69 (N): CA 54.200 54.304 -0.104 RESID 69 (N): CB 37.000 37.526 -0.526 RESID 69 (N): H 7.950 8.156 -0.206 RESID 70 (I): N 113.900 114.308 -0.408 RESID 70 (I): HA 4.950 4.822 0.128 RESID 70 (I): CA 59.800 59.158 0.642 RESID 70 (I): CB 40.000 40.831 -0.831 RESID 70 (I): H 8.480 8.038 0.442 RESID 71 (T): N 113.600 118.693 -5.093 RESID 71 (T): HA 4.820 4.960 -0.140 RESID 71 (T): C 173.500 173.322 0.178 RESID 71 (T): CA 61.500 62.162 -0.662 RESID 71 (T): CB 71.200 70.346 0.854 RESID 71 (T): H 8.520 8.852 -0.332 RESID 72 (V): N 122.600 126.599 -3.999 RESID 72 (V): HA 5.330 5.273 0.057 RESID 72 (V): C 173.200 174.503 -1.303 RESID 72 (V): CA 59.200 59.557 -0.357 RESID 72 (V): CB 35.800 34.569 1.231 RESID 72 (V): H 8.720 8.895 -0.175 RESID 73 (T): N 119.300 119.330 -0.030 RESID 73 (T): HA 4.410 5.374 -0.964 RESID 73 (T): CA 60.100 59.539 0.561 RESID 73 (T): CB 71.800 71.609 0.191 RESID 73 (T): H 8.430 8.888 -0.458 RESID 74 (Y): N 118.100 118.937 -0.837 RESID 74 (Y): HA 5.530 5.618 -0.088 RESID 74 (Y): CA 55.900 55.611 0.289 RESID 74 (Y): CB 41.600 42.324 -0.724 RESID 74 (Y): H 8.120 8.791 -0.671 RESID 75 (T): N 115.000 114.509 0.491 RESID 75 (T): HA 4.590 4.940 -0.350 RESID 75 (T): CA 60.700 61.673 -0.973 RESID 75 (T): CB 71.700 71.235 0.465 RESID 75 (T): H 8.810 9.055 -0.245 RESID 76 (I): N 124.400 128.275 -3.875 RESID 76 (I): HA 4.800 4.833 -0.033 RESID 76 (I): C 175.300 174.813 0.487 RESID 76 (I): CA 59.900 60.112 -0.212 RESID 76 (I): CB 39.500 39.380 0.120 RESID 76 (I): H 8.650 9.241 -0.591 RESID 77 (R): N 125.900 127.333 -1.433 RESID 77 (R): HA 4.570 4.854 -0.284 RESID 77 (R): CA 55.100 54.913 0.187 RESID 77 (R): CB 32.500 31.425 1.075 RESID 77 (R): H 8.680 9.190 -0.510 RESID 78 (L): N 124.400 127.206 -2.806 RESID 78 (L): HA 4.320 5.044 -0.724 RESID 78 (L): C 177.000 175.105 1.895 RESID 78 (L): CA 55.200 53.455 1.745 RESID 78 (L): CB 42.200 45.982 -3.782 RESID 78 (L): H 8.500 9.009 -0.509 RESID 79 (E): N 121.300 125.699 -4.399 RESID 79 (E): HA 4.150 4.296 -0.146 RESID 79 (E): C 173.700 176.373 -2.673 RESID 79 (E): CA 55.400 55.779 -0.379 RESID 79 (E): CB 30.100 29.044 1.056 RESID 79 (E): H 8.310 8.505 -0.195 RESID 80 (H): N 125.300 124.432 0.868 RESID 80 (H): HA 4.580 4.735 -0.155 RESID 80 (H): CA 57.100 55.005 2.095 RESID 80 (H): CB 30.300 30.692 -0.392 RESID 80 (H): H 8.090 8.283 -0.193 N HA C CA CB H RESID 2 (E): 0.004 -0.057 -1.070 -0.442 -1.193 0.004 RESID 3 (M): 0.008 -0.314 -1.483 1.072 1.865 0.008 RESID 4 (D): -0.195 0.496 -0.540 -1.704 -0.034 -0.195 RESID 5 (I): 0.356 -0.389 -1.332 0.328 -0.657 0.356 RESID 6 (R): -0.029 -0.042 0.189 -0.182 0.119 -0.029 RESID 7 (F): 0.791 0.625 -0.392 -1.282 1.053 0.791 RESID 8 (R): -0.551 -0.155 -0.071 -0.683 -0.078 -0.551 RESID 9 (G): 0.336 9999.999 -2.422 -0.492 9999.999 0.336 RESID 10 (D): -0.456 -0.017 -1.366 -2.381 -0.740 -0.456 RESID 11 (D): -0.156 0.140 -1.016 -1.840 0.252 -0.156 RESID 12 (L): -0.177 -0.441 0.548 -1.169 0.299 -0.177 RESID 13 (E): -0.130 -0.020 -0.560 -0.022 0.023 -0.130 RESID 14 (A): -0.031 0.124 0.090 0.141 1.047 -0.031 RESID 15 (F): -0.033 -0.170 -1.380 -3.219 -1.252 -0.033 RESID 16 (E): -0.320 -0.282 0.058 0.788 -0.350 -0.320 RESID 17 (K): -0.491 -0.146 0.185 0.392 0.321 -0.491 RESID 18 (A): 0.921 -0.097 -1.390 0.065 -0.571 0.921 RESID 19 (L): 0.343 -0.295 -0.534 0.407 0.254 0.343 RESID 20 (K): -0.561 -0.020 1.009 0.106 0.217 -0.561 RESID 21 (E): -0.143 0.243 -1.373 -1.142 -0.431 -0.143 RESID 22 (M): 0.273 0.197 0.131 -1.108 -1.690 0.273 RESID 23 (I): 0.167 -0.066 -0.336 1.003 -0.060 0.167 RESID 24 (R): -0.633 -0.041 0.481 0.021 0.109 -0.633 RESID 25 (Q): 0.155 -0.166 -0.812 -0.702 -0.560 0.155 RESID 26 (A): -0.161 -0.484 -0.421 -0.973 -0.035 -0.161 RESID 27 (R): -0.002 -0.057 -0.390 -0.845 -0.236 -0.002 RESID 28 (K): 0.037 0.123 1.571 0.053 -0.079 0.037 RESID 29 (F): -0.712 -0.191 -1.468 -1.184 -3.662 -0.712 RESID 30 (A): -0.753 -0.414 -0.316 1.336 -1.340 -0.753 RESID 31 (G): -0.245 9999.999 1.323 0.302 9999.999 -0.245 RESID 32 (T): -0.380 -0.558 -0.442 0.299 0.089 -0.380 RESID 33 (V): -0.457 0.309 0.068 -0.219 1.494 -0.457 RESID 34 (T): -0.100 -0.571 9999.999 -0.452 1.247 -0.100 RESID 35 (Y): -0.248 -0.515 1.632 0.370 -0.760 -0.248 RESID 36 (T): 0.015 -0.596 9999.999 0.003 0.357 0.015 RESID 37 (L): -0.139 0.185 -0.128 0.475 0.012 -0.139 RESID 38 (D): -0.185 -0.051 9999.999 0.310 -0.243 -0.185 RESID 39 (G): -0.266 9999.999 -0.684 0.149 9999.999 -0.266 RESID 40 (N): 0.069 0.313 -0.478 0.450 -0.359 0.069 RESID 41 (D): 0.116 -0.076 -0.805 1.004 -0.295 0.116 RESID 42 (L): -1.014 -0.083 -1.890 -0.172 -0.919 -1.014 RESID 43 (E): -0.102 0.550 -0.490 -1.568 1.666 -0.102 RESID 44 (I): 0.464 -0.352 -0.903 -0.210 0.055 0.464 RESID 45 (R): -0.741 -0.159 0.778 0.519 -1.942 -0.741 RESID 46 (I): 0.288 0.125 0.794 0.124 0.368 0.288 RESID 47 (T): -0.041 0.237 -1.266 -0.771 -0.235 -0.041 RESID 48 (G): -0.348 9999.999 0.499 0.382 9999.999 -0.348 RESID 49 (V): 0.574 0.110 9999.999 -1.864 0.456 0.574 RESID 50 (P): 9999.999 -0.017 -0.498 -0.595 0.121 9999.999 RESID 51 (E): -0.096 0.121 0.275 -0.150 -0.079 -0.096 RESID 52 (Q): 0.448 0.017 -0.094 0.532 -0.315 0.448 RESID 53 (V): -0.198 0.237 -1.441 -3.379 0.189 -0.198 RESID 54 (R): -0.565 -0.280 -1.042 0.613 -0.151 -0.565 RESID 55 (K): 0.502 -0.138 -2.721 0.271 -0.509 0.502 RESID 56 (E): -0.259 -0.039 9999.999 0.293 -0.864 -0.259 RESID 57 (L): -0.329 -0.004 -0.319 -0.236 0.222 -0.329 RESID 58 (A): -0.719 -0.536 -0.289 -0.216 -0.960 -0.719 RESID 59 (K): -0.148 0.115 1.110 -0.366 -0.508 -0.148 RESID 60 (E): -0.627 0.355 -0.431 -1.476 -0.435 -0.627 RESID 61 (A): -0.075 -0.217 -1.077 1.019 -1.004 -0.075 RESID 62 (E): 0.165 0.021 -0.153 -0.403 -0.112 0.165 RESID 63 (R): 0.513 -0.144 0.076 0.723 -0.270 0.513 RESID 64 (L): -0.186 -0.112 -0.983 -0.516 0.540 -0.186 RESID 65 (A): -0.613 -0.312 -0.679 -0.774 -0.532 -0.613 RESID 66 (K): -0.558 0.117 -0.222 -0.724 0.166 -0.558 RESID 67 (E): 0.110 -0.092 0.020 -0.123 0.031 0.110 RESID 68 (F): 0.160 0.235 -0.414 -1.391 -0.112 0.160 RESID 69 (N): -0.206 0.189 9999.999 -0.104 -0.526 -0.206 RESID 70 (I): 0.442 0.128 9999.999 0.642 -0.831 0.442 RESID 71 (T): -0.332 -0.140 0.178 -0.662 0.854 -0.332 RESID 72 (V): -0.175 0.057 -1.303 -0.357 1.231 -0.175 RESID 73 (T): -0.458 -0.964 9999.999 0.561 0.191 -0.458 RESID 74 (Y): -0.671 -0.088 9999.999 0.289 -0.724 -0.671 RESID 75 (T): -0.245 -0.350 9999.999 -0.973 0.465 -0.245 RESID 76 (I): -0.591 -0.033 0.487 -0.212 0.120 -0.591 RESID 77 (R): -0.510 -0.284 9999.999 0.187 1.075 -0.510 RESID 78 (L): -0.509 -0.724 1.895 1.745 -3.782 -0.509 RESID 79 (E): -0.195 -0.146 -2.673 -0.379 1.056 -0.195 RESID 80 (H): -0.193 -0.155 9999.999 2.095 -0.392 -0.193 Std.dev. of prediction error for N: 1.82123 ppm Average of prediction error for N: 0.887538 (> 3*1.82123/sqrt(n) ) RMS(OBS, PRED) for N (n=78): 2.0285 ppm RMS(OBS, PRED) for HA (n=83): 0.309404 ppm Std.dev. of prediction error for C: 0.947224 ppm Average of prediction error for C: 0.398507 (> 3*0.947224/sqrt(n) ) RMS(OBS, PRED) for C (n=67): 1.02881 ppm RMS(OBS, PRED) for CA (n=79): 0.991159 ppm RMS(OBS, PRED) for CB (n=75): 0.94978 ppm Std.dev. of prediction error for H: 0.381427 ppm Average of prediction error for H: 0.141012 (> 3*0.381427/sqrt(n) ) RMS(OBS, PRED) for H (n=78): 0.406976 ppm