For BMRB entry 19328: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.812 0.008 RESID 2 (H): C 174.000 174.000 175.731 -1.731 RESID 2 (H): CA 55.800 55.800 56.881 -1.081 RESID 2 (H): CB 30.400 30.400 30.341 0.059 RESID 3 (M): N 121.100 121.100 117.388 3.712 RESID 3 (M): HA 5.220 5.220 4.379 0.841 RESID 3 (M): C 176.100 176.100 175.086 1.014 RESID 3 (M): CA 55.800 55.800 55.827 -0.027 RESID 3 (M): CB 34.500 34.500 32.000 2.500 RESID 4 (C): N 129.800 129.800 119.686 10.114 RESID 4 (C): HA 5.230 5.230 5.047 0.183 RESID 4 (C): CA 57.000 57.000 55.924 1.076 RESID 4 (C): CB 30.200 30.200 28.364 1.836 RESID 5 (P): HA 4.780 4.780 4.436 0.344 RESID 5 (P): C 176.800 176.800 175.955 0.845 RESID 5 (P): CA 63.300 63.300 63.291 0.009 RESID 5 (P): CB 30.100 30.100 30.317 -0.217 RESID 6 (A): N 125.200 125.200 125.879 -0.679 RESID 6 (A): HA 4.480 4.480 4.361 0.119 RESID 6 (A): C 176.800 176.800 177.009 -0.209 RESID 6 (A): CA 53.300 53.300 51.601 1.699 RESID 6 (A): CB 20.200 20.200 20.828 -0.628 RESID 7 (V): N 121.500 121.500 121.559 -0.059 RESID 7 (V): HA 3.730 3.730 3.933 -0.203 RESID 7 (V): C 177.600 177.600 176.828 0.772 RESID 7 (V): CA 66.300 66.300 64.339 1.961 RESID 7 (V): CB 31.300 31.300 32.038 -0.738 RESID 8 (S): N 113.200 113.200 117.026 -3.826 RESID 8 (S): HA 4.550 4.550 4.462 0.088 RESID 8 (S): C 172.900 172.900 173.342 -0.442 RESID 8 (S): CA 56.700 56.700 58.601 -1.901 RESID 8 (S): CB 63.300 63.300 61.797 1.503 RESID 9 (C): N 126.000 126.000 124.803 1.197 RESID 9 (C): HA 5.260 5.260 4.728 0.532 RESID 9 (C): C 177.300 177.300 174.728 2.572 RESID 9 (C): CA 58.200 58.200 57.735 0.465 RESID 9 (C): CB 29.600 29.600 26.393 3.207 RESID 10 (L): N 135.700 135.700 129.339 6.361 RESID 10 (L): HA 4.180 4.180 4.225 -0.045 RESID 10 (L): C 176.300 176.300 176.173 0.127 RESID 10 (L): CA 55.900 55.900 55.221 0.679 RESID 10 (L): CB 41.500 41.500 42.251 -0.751 RESID 11 (Q): N 120.100 120.100 124.033 -3.933 RESID 11 (Q): HA 3.870 3.870 4.543 -0.673 RESID 11 (Q): CA 55.400 55.400 53.617 1.782 RESID 11 (Q): CB 28.100 28.100 28.805 -0.705 RESID 12 (P): HA 4.230 4.230 4.494 -0.264 RESID 12 (P): C 176.700 176.700 176.779 -0.079 RESID 12 (P): CA 62.700 62.700 62.494 0.206 RESID 12 (P): CB 31.300 31.300 32.467 -1.167 RESID 13 (E): N 120.800 120.800 118.987 1.813 RESID 13 (E): HA 4.340 4.340 4.167 0.173 RESID 13 (E): C 176.700 176.700 177.255 -0.555 RESID 13 (E): CA 55.600 55.600 57.159 -1.559 RESID 13 (E): CB 32.100 32.100 29.978 2.122 RESID 14 (G): N 109.000 109.000 108.385 0.615 RESID 14 (G): C 174.100 174.100 174.204 -0.104 RESID 14 (G): CA 44.800 44.800 44.781 0.019 RESID 15 (D): N 118.800 118.800 123.757 -4.957 RESID 15 (D): HA 4.680 4.680 4.718 -0.038 RESID 15 (D): C 177.000 177.000 175.681 1.319 RESID 15 (D): CA 55.500 55.500 53.789 1.711 RESID 15 (D): CB 41.400 41.400 39.539 1.861 RESID 16 (E): N 120.100 120.100 122.127 -2.027 RESID 16 (E): HA 4.560 4.560 4.315 0.245 RESID 16 (E): C 175.400 175.400 176.822 -1.422 RESID 16 (E): CA 55.600 55.600 56.862 -1.262 RESID 16 (E): CB 29.200 29.200 30.798 -1.598 RESID 17 (V): N 120.100 120.100 118.989 1.111 RESID 17 (V): HA 3.960 3.960 4.308 -0.348 RESID 17 (V): C 174.500 174.500 175.710 -1.210 RESID 17 (V): CA 61.600 61.600 61.136 0.464 RESID 17 (V): CB 33.200 33.200 32.541 0.659 RESID 18 (D): N 122.700 122.700 121.061 1.639 RESID 18 (D): HA 5.130 5.130 5.012 0.118 RESID 18 (D): C 176.900 176.900 175.604 1.296 RESID 18 (D): CA 54.200 54.200 53.826 0.374 RESID 18 (D): CB 42.500 42.500 42.306 0.194 RESID 19 (W): N 124.200 124.200 122.638 1.562 RESID 19 (W): HA 5.640 5.640 5.249 0.391 RESID 19 (W): C 176.200 176.200 175.587 0.613 RESID 19 (W): CA 57.300 57.300 55.355 1.945 RESID 19 (W): CB 34.100 34.100 31.777 2.323 RESID 20 (V): N 121.500 121.500 118.552 2.948 RESID 20 (V): HA 4.800 4.800 4.446 0.354 RESID 20 (V): C 170.800 170.800 173.401 -2.601 RESID 20 (V): CA 60.600 60.600 60.703 -0.103 RESID 20 (V): CB 35.300 35.300 35.795 -0.495 RESID 21 (Q): N 131.300 131.300 127.377 3.923 RESID 21 (Q): HA 4.480 4.480 4.022 0.458 RESID 21 (Q): C 175.300 175.300 174.778 0.522 RESID 21 (Q): CA 53.600 53.600 54.599 -0.999 RESID 21 (Q): CB 28.300 28.300 28.258 0.042 RESID 22 (C): N 127.400 127.400 129.846 -2.446 RESID 22 (C): HA 4.500 4.500 4.870 -0.370 RESID 22 (C): C 176.100 176.100 175.133 0.967 RESID 22 (C): CA 60.600 60.600 58.157 2.443 RESID 22 (C): CB 31.300 31.300 25.710 5.590 RESID 23 (D): N 129.200 129.200 127.423 1.777 RESID 23 (D): HA 4.810 4.810 4.432 0.378 RESID 23 (D): C 176.700 176.700 177.160 -0.460 RESID 23 (D): CA 55.300 55.300 58.198 -2.898 RESID 23 (D): CB 41.300 41.300 41.070 0.230 RESID 24 (G): N 116.300 116.300 108.473 7.827 RESID 24 (G): C 173.700 173.700 174.790 -1.090 RESID 24 (G): CA 43.700 43.700 47.164 -3.464 RESID 25 (S): N 116.500 116.500 115.146 1.354 RESID 25 (S): HA 4.180 4.180 4.638 -0.458 RESID 25 (S): C 176.600 176.600 174.191 2.409 RESID 25 (S): CA 61.000 61.000 58.026 2.974 RESID 25 (S): CB 63.700 63.700 63.932 -0.232 RESID 26 (C): N 122.000 122.000 118.000 4.000 RESID 26 (C): HA 4.400 4.400 4.867 -0.467 RESID 26 (C): C 176.500 176.500 174.409 2.091 RESID 26 (C): CA 60.800 60.800 59.382 1.418 RESID 26 (C): CB 29.600 29.600 30.259 -0.659 RESID 27 (N): N 117.000 117.000 116.489 0.511 RESID 27 (N): HA 4.820 4.820 4.397 0.423 RESID 27 (N): C 174.900 174.900 174.190 0.710 RESID 27 (N): CA 54.800 54.800 54.477 0.323 RESID 27 (N): CB 39.500 39.500 36.613 2.887 RESID 28 (Q): N 120.700 120.700 117.576 3.124 RESID 28 (Q): HA 4.360 4.360 4.323 0.037 RESID 28 (Q): C 174.600 174.600 175.300 -0.700 RESID 28 (Q): CA 57.100 57.100 55.154 1.946 RESID 28 (Q): CB 31.500 31.500 29.101 2.399 RESID 29 (W): N 119.600 119.600 123.140 -3.540 RESID 29 (W): HA 4.950 4.950 4.807 0.143 RESID 29 (W): C 175.400 175.400 175.485 -0.085 RESID 29 (W): CA 57.100 57.100 56.848 0.252 RESID 29 (W): CB 30.500 30.500 30.295 0.205 RESID 30 (F): N 119.600 119.600 119.852 -0.252 RESID 30 (F): HA 4.830 4.830 4.327 0.503 RESID 30 (F): C 176.600 176.600 174.559 2.041 RESID 30 (F): CA 56.400 56.400 55.276 1.123 RESID 30 (F): CB 43.000 43.000 42.498 0.502 RESID 31 (H): N 123.600 123.600 119.317 4.283 RESID 31 (H): HA 4.230 4.230 4.570 -0.340 RESID 31 (H): C 177.400 177.400 176.610 0.790 RESID 31 (H): CA 57.100 57.100 55.390 1.710 RESID 31 (H): CB 29.800 29.800 29.377 0.423 RESID 32 (Q): N 124.100 124.100 123.259 0.841 RESID 32 (Q): HA 3.520 3.520 3.827 -0.307 RESID 32 (Q): C 179.100 179.100 178.132 0.968 RESID 32 (Q): CA 60.600 60.600 59.911 0.689 RESID 32 (Q): CB 26.900 26.900 28.594 -1.694 RESID 33 (V): N 112.800 112.800 114.129 -1.329 RESID 33 (V): HA 4.070 4.070 3.785 0.285 RESID 33 (V): C 178.200 178.200 176.505 1.695 RESID 33 (V): CA 64.400 64.400 64.841 -0.441 RESID 33 (V): CB 31.600 31.600 31.107 0.493 RESID 34 (C): N 120.900 120.900 117.329 3.571 RESID 34 (C): HA 4.080 4.080 4.245 -0.165 RESID 34 (C): C 177.100 177.100 176.495 0.605 RESID 34 (C): CA 62.500 62.500 61.136 1.364 RESID 34 (C): CB 29.500 29.500 27.187 2.313 RESID 35 (V): N 106.500 106.500 113.374 -6.874 RESID 35 (V): HA 4.560 4.560 4.242 0.318 RESID 35 (V): C 176.200 176.200 175.855 0.345 RESID 35 (V): CA 60.100 60.100 61.446 -1.346 RESID 35 (V): CB 31.800 31.800 32.059 -0.259 RESID 36 (G): N 109.800 109.800 109.562 0.238 RESID 36 (G): C 174.600 174.600 174.450 0.150 RESID 36 (G): CA 46.900 46.900 45.653 1.247 RESID 37 (V): N 119.000 119.000 119.862 -0.862 RESID 37 (V): HA 4.330 4.330 3.854 0.476 RESID 37 (V): C 174.000 174.000 176.532 -2.532 RESID 37 (V): CA 60.800 60.800 62.892 -2.092 RESID 37 (V): CB 34.200 34.200 31.811 2.389 RESID 38 (S): N 122.000 122.000 125.050 -3.050 RESID 38 (S): HA 4.900 4.900 4.613 0.287 RESID 38 (S): C 174.100 174.100 174.502 -0.402 RESID 38 (S): CA 55.500 55.500 57.202 -1.702 RESID 38 (S): CB 63.800 63.800 63.812 -0.012 RESID 39 (P): HA 4.360 4.360 4.407 -0.047 RESID 39 (P): C 179.300 179.300 178.053 1.247 RESID 39 (P): CA 65.600 65.600 65.045 0.555 RESID 39 (P): CB 31.900 31.900 31.987 -0.087 RESID 40 (E): N 116.600 116.600 119.579 -2.979 RESID 40 (E): HA 4.160 4.160 4.153 0.007 RESID 40 (E): C 178.500 178.500 178.704 -0.204 RESID 40 (E): CA 59.100 59.100 59.560 -0.460 RESID 40 (E): CB 29.200 29.200 28.852 0.348 RESID 41 (M): N 119.300 119.300 118.975 0.325 RESID 41 (M): HA 4.260 4.260 4.246 0.014 RESID 41 (M): C 178.200 178.200 178.222 -0.022 RESID 41 (M): CA 57.300 57.300 57.825 -0.525 RESID 41 (M): CB 33.400 33.400 31.835 1.565 RESID 42 (A): N 121.900 121.900 121.052 0.848 RESID 42 (A): HA 4.140 4.140 4.145 -0.005 RESID 42 (A): C 179.100 179.100 179.867 -0.767 RESID 42 (A): CA 54.400 54.400 55.085 -0.685 RESID 42 (A): CB 18.600 18.600 18.060 0.540 RESID 43 (E): N 115.100 115.100 119.211 -4.111 RESID 43 (E): HA 4.330 4.330 4.128 0.202 RESID 43 (E): C 177.600 177.600 178.526 -0.926 RESID 43 (E): CA 57.500 57.500 58.626 -1.125 RESID 43 (E): CB 30.200 30.200 29.653 0.547 RESID 44 (K): N 117.600 117.600 117.015 0.585 RESID 44 (K): HA 4.330 4.330 4.207 0.123 RESID 44 (K): C 176.200 176.200 176.369 -0.169 RESID 44 (K): CA 57.500 57.500 57.038 0.463 RESID 44 (K): CB 34.400 34.400 32.790 1.610 RESID 45 (E): N 118.200 118.200 113.110 5.090 RESID 45 (E): HA 4.630 4.630 4.038 0.592 RESID 45 (E): C 175.400 175.400 175.026 0.374 RESID 45 (E): CA 54.900 54.900 57.523 -2.623 RESID 45 (E): CB 32.020 32.020 27.615 4.405 RESID 46 (D): N 121.600 121.600 120.025 1.575 RESID 46 (D): HA 4.780 4.780 4.783 -0.003 RESID 46 (D): C 175.900 175.900 174.660 1.240 RESID 46 (D): CA 54.200 54.200 53.353 0.847 RESID 46 (D): CB 41.000 41.000 41.107 -0.107 RESID 47 (Y): N 124.600 124.600 126.559 -1.959 RESID 47 (Y): HA 4.550 4.550 4.711 -0.161 RESID 47 (Y): C 172.200 172.200 173.505 -1.305 RESID 47 (Y): CA 58.000 58.000 57.649 0.351 RESID 47 (Y): CB 39.800 39.800 40.718 -0.918 RESID 48 (I): N 128.000 128.000 127.476 0.524 RESID 48 (I): HA 4.470 4.470 4.256 0.214 RESID 48 (I): C 174.800 174.800 175.890 -1.090 RESID 48 (I): CA 58.600 58.600 59.299 -0.699 RESID 48 (I): CB 38.300 38.300 37.827 0.473 RESID 49 (C): N 130.100 130.100 125.946 4.154 RESID 49 (C): HA 4.160 4.160 4.317 -0.157 RESID 49 (C): C 176.400 176.400 176.068 0.332 RESID 49 (C): CA 58.500 58.500 57.355 1.145 RESID 49 (C): CB 31.800 31.800 29.146 2.654 RESID 50 (V): N 116.100 116.100 121.926 -5.826 RESID 50 (V): HA 3.800 3.800 3.529 0.271 RESID 50 (V): C 177.900 177.900 177.981 -0.081 RESID 50 (V): CA 65.300 65.300 67.111 -1.811 RESID 50 (V): CB 31.800 31.800 31.663 0.137 RESID 51 (R): N 121.800 121.800 119.182 2.618 RESID 51 (R): HA 4.240 4.240 3.979 0.261 RESID 51 (R): C 178.900 178.900 178.834 0.066 RESID 51 (R): CA 59.000 59.000 59.301 -0.301 RESID 51 (R): CB 30.300 30.300 29.754 0.546 RESID 52 (C): N 123.700 123.700 115.951 7.749 RESID 52 (C): HA 4.020 4.020 4.497 -0.477 RESID 52 (C): C 176.500 176.500 176.106 0.394 RESID 52 (C): CA 63.400 63.400 61.426 1.974 RESID 52 (C): CB 30.100 30.100 26.381 3.719 RESID 53 (T): N 115.800 115.800 114.420 1.380 RESID 53 (T): HA 3.860 3.860 4.099 -0.239 RESID 53 (T): C 174.900 174.900 176.984 -2.084 RESID 53 (T): CA 65.200 65.200 65.602 -0.402 RESID 53 (T): CB 69.400 69.400 68.896 0.504 RESID 54 (V): N 120.900 120.900 120.489 0.411 RESID 54 (V): HA 4.020 4.020 3.889 0.131 RESID 54 (V): C 176.600 176.600 176.350 0.250 RESID 54 (V): CA 63.200 63.200 64.593 -1.393 RESID 54 (V): CB 32.400 32.400 31.309 1.091 RESID 55 (K): N 123.100 123.100 118.468 4.632 RESID 55 (K): HA 4.210 4.210 4.477 -0.267 RESID 55 (K): C 176.700 176.700 176.463 0.237 RESID 55 (K): CA 57.200 57.200 55.423 1.777 RESID 55 (K): CB 33.100 33.100 32.459 0.641 RESID 56 (D): N 119.600 119.600 121.563 -1.963 RESID 56 (D): HA 4.580 4.580 4.554 0.026 RESID 56 (D): C 175.600 175.600 175.958 -0.358 RESID 56 (D): CA 54.300 54.300 54.940 -0.640 RESID 56 (D): CB 40.800 40.800 41.403 -0.603 RESID 57 (A): N 124.700 124.700 122.069 2.631 RESID 57 (A): HA 4.540 4.540 4.160 0.380 RESID 57 (A): CA 51.100 51.100 51.817 -0.717 RESID 57 (A): CB 18.200 18.200 17.174 1.026 RESID 58 (P): HA 4.450 4.450 4.564 -0.114 RESID 58 (P): C 177.100 177.100 178.059 -0.959 RESID 58 (P): CA 63.500 63.500 61.968 1.532 RESID 58 (P): CB 31.900 31.900 32.872 -0.972 RESID 59 (S): N 115.500 115.500 114.360 1.140 RESID 59 (S): HA 4.430 4.430 4.301 0.129 RESID 59 (S): C 174.500 174.500 174.687 -0.187 RESID 59 (S): CA 58.300 58.300 59.387 -1.087 RESID 59 (S): CB 63.700 63.700 63.097 0.603 RESID 60 (R): N 123.600 123.600 120.696 2.904 RESID 60 (R): HA 4.390 4.390 4.448 -0.058 RESID 60 (R): C 175.300 175.300 173.984 1.316 RESID 60 (R): CA 55.900 55.900 56.294 -0.394 RESID 60 (R): CB 30.800 30.800 31.382 -0.582 N HA C CA CB H RESID 3 (M): 3.712 0.841 1.014 -0.027 2.500 ----- RESID 4 (C): 10.114 0.183 ----- 1.076 1.836 ----- RESID 5 (P): ----- 0.344 0.845 0.009 -0.217 ----- RESID 6 (A): -0.679 0.119 -0.209 1.699 -0.628 ----- RESID 7 (V): -0.059 -0.203 0.772 1.961 -0.738 ----- RESID 8 (S): -3.826 0.088 -0.442 -1.901 1.503 ----- RESID 9 (C): 1.197 0.532 2.572 0.465 3.207 ----- RESID 10 (L): 6.361 -0.045 0.127 0.679 -0.751 ----- RESID 11 (Q): -3.933 -0.673 ----- 1.782 -0.705 ----- RESID 12 (P): ----- -0.264 -0.079 0.206 -1.167 ----- RESID 13 (E): 1.813 0.173 -0.555 -1.559 2.122 ----- RESID 14 (G): 0.615 ----- -0.104 0.019 ----- ----- RESID 15 (D): -4.957 -0.038 1.319 1.711 1.861 ----- RESID 16 (E): -2.027 0.245 -1.422 -1.262 -1.598 ----- RESID 17 (V): 1.111 -0.348 -1.210 0.464 0.659 ----- RESID 18 (D): 1.639 0.118 1.296 0.374 0.194 ----- RESID 19 (W): 1.562 0.391 0.613 1.945 2.323 ----- RESID 20 (V): 2.948 0.354 -2.601 -0.103 -0.495 ----- RESID 21 (Q): 3.923 0.458 0.522 -0.999 0.042 ----- RESID 22 (C): -2.446 -0.370 0.967 2.443 5.590 ----- RESID 23 (D): 1.777 0.378 -0.460 -2.898 0.230 ----- RESID 24 (G): 7.827 ----- -1.090 -3.464 ----- ----- RESID 25 (S): 1.354 -0.458 2.409 2.974 -0.232 ----- RESID 26 (C): 4.000 -0.467 2.091 1.418 -0.659 ----- RESID 27 (N): 0.511 0.423 0.710 0.323 2.887 ----- RESID 28 (Q): 3.124 0.037 -0.700 1.946 2.399 ----- RESID 29 (W): -3.540 0.143 -0.085 0.252 0.205 ----- RESID 30 (F): -0.252 0.503 2.041 1.123 0.502 ----- RESID 31 (H): 4.283 -0.340 0.790 1.710 0.423 ----- RESID 32 (Q): 0.841 -0.307 0.968 0.689 -1.694 ----- RESID 33 (V): -1.329 0.285 1.695 -0.441 0.493 ----- RESID 34 (C): 3.571 -0.165 0.605 1.364 2.313 ----- RESID 35 (V): -6.874 0.318 0.345 -1.346 -0.259 ----- RESID 36 (G): 0.238 ----- 0.150 1.247 ----- ----- RESID 37 (V): -0.862 0.476 -2.532 -2.092 2.389 ----- RESID 38 (S): -3.050 0.287 -0.402 -1.702 -0.012 ----- RESID 39 (P): ----- -0.047 1.247 0.555 -0.087 ----- RESID 40 (E): -2.979 0.007 -0.204 -0.460 0.348 ----- RESID 41 (M): 0.325 0.014 -0.022 -0.525 1.565 ----- RESID 42 (A): 0.848 -0.005 -0.767 -0.685 0.540 ----- RESID 43 (E): -4.111 0.202 -0.926 -1.125 0.547 ----- RESID 44 (K): 0.585 0.123 -0.169 0.463 1.610 ----- RESID 45 (E): 5.090 0.592 0.374 -2.623 4.405 ----- RESID 46 (D): 1.575 -0.003 1.240 0.847 -0.107 ----- RESID 47 (Y): -1.959 -0.161 -1.305 0.351 -0.918 ----- RESID 48 (I): 0.524 0.214 -1.090 -0.699 0.473 ----- RESID 49 (C): 4.154 -0.157 0.332 1.145 2.654 ----- RESID 50 (V): -5.826 0.271 -0.081 -1.811 0.137 ----- RESID 51 (R): 2.618 0.261 0.066 -0.301 0.546 ----- RESID 52 (C): 7.749 -0.477 0.394 1.974 3.719 ----- RESID 53 (T): 1.380 -0.239 -2.084 -0.402 0.504 ----- RESID 54 (V): 0.411 0.131 0.250 -1.393 1.091 ----- RESID 55 (K): 4.632 -0.267 0.237 1.777 0.641 ----- RESID 56 (D): -1.963 0.026 -0.358 -0.640 -0.603 ----- RESID 57 (A): 2.631 0.380 ----- -0.717 1.026 ----- RESID 58 (P): ----- -0.114 -0.959 1.532 -0.972 ----- RESID 59 (S): 1.140 0.129 -0.187 -1.087 0.603 ----- RESID 60 (R): 2.904 -0.058 1.316 -0.394 -0.582 ----- DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 54 Average Difference: -0.897 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 59 Average Difference: -0.077 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 56 Average Difference: -0.099 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 59 Average Difference: -0.081 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 1.664 ppm Count: 56 Average Difference: -0.745 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.926 -0.106 RESID 2 (H): C 174.000 174.000 175.291 -1.291 RESID 2 (H): CA 55.800 55.800 56.055 -0.255 RESID 2 (H): CB 30.400 30.400 30.312 0.088 RESID 3 (M): N 121.100 121.100 121.853 -0.753 RESID 3 (M): HA 5.220 5.220 4.376 0.844 RESID 3 (M): C 176.100 176.100 175.937 0.163 RESID 3 (M): CA 55.800 55.800 56.724 -0.923 RESID 3 (M): CB 34.500 34.500 33.388 1.112 RESID 4 (C): N 129.800 129.800 114.979 14.821 RESID 4 (C): HA 5.230 5.230 4.751 0.479 RESID 4 (C): CA 57.000 57.000 57.575 -0.575 RESID 4 (C): CB 30.200 30.200 28.993 1.207 RESID 5 (P): HA 4.780 4.780 4.482 0.298 RESID 5 (P): C 176.800 176.800 175.475 1.325 RESID 5 (P): CA 63.300 63.300 63.080 0.220 RESID 5 (P): CB 30.100 30.100 30.781 -0.681 RESID 6 (A): N 125.200 125.200 123.177 2.023 RESID 6 (A): HA 4.480 4.480 4.527 -0.047 RESID 6 (A): C 176.800 176.800 177.545 -0.745 RESID 6 (A): CA 53.300 53.300 51.558 1.742 RESID 6 (A): CB 20.200 20.200 20.304 -0.104 RESID 7 (V): N 121.500 121.500 121.240 0.260 RESID 7 (V): HA 3.730 3.730 3.814 -0.084 RESID 7 (V): C 177.600 177.600 176.696 0.904 RESID 7 (V): CA 66.300 66.300 63.814 2.486 RESID 7 (V): CB 31.300 31.300 32.162 -0.862 RESID 8 (S): N 113.200 113.200 116.889 -3.689 RESID 8 (S): HA 4.550 4.550 4.414 0.136 RESID 8 (S): C 172.900 172.900 173.137 -0.237 RESID 8 (S): CA 56.700 56.700 58.726 -2.026 RESID 8 (S): CB 63.300 63.300 62.612 0.688 RESID 9 (C): N 126.000 126.000 125.557 0.443 RESID 9 (C): HA 5.260 5.260 4.708 0.552 RESID 9 (C): C 177.300 177.300 173.974 3.326 RESID 9 (C): CA 58.200 58.200 58.321 -0.121 RESID 9 (C): CB 29.600 29.600 27.486 2.114 RESID 10 (L): N 135.700 135.700 126.671 9.029 RESID 10 (L): HA 4.180 4.180 4.379 -0.199 RESID 10 (L): C 176.300 176.300 176.672 -0.372 RESID 10 (L): CA 55.900 55.900 55.629 0.271 RESID 10 (L): CB 41.500 41.500 42.497 -0.997 RESID 11 (Q): N 120.100 120.100 124.990 -4.890 RESID 11 (Q): HA 3.870 3.870 4.502 -0.632 RESID 11 (Q): CA 55.400 55.400 53.219 2.181 RESID 11 (Q): CB 28.100 28.100 28.616 -0.516 RESID 12 (P): HA 4.230 4.230 4.567 -0.337 RESID 12 (P): C 176.700 176.700 176.821 -0.121 RESID 12 (P): CA 62.700 62.700 62.187 0.513 RESID 12 (P): CB 31.300 31.300 32.854 -1.554 RESID 13 (E): N 120.800 120.800 118.427 2.373 RESID 13 (E): HA 4.340 4.340 4.256 0.084 RESID 13 (E): C 176.700 176.700 176.845 -0.145 RESID 13 (E): CA 55.600 55.600 56.712 -1.112 RESID 13 (E): CB 32.100 32.100 29.941 2.159 RESID 14 (G): N 109.000 109.000 108.681 0.319 RESID 14 (G): C 174.100 174.100 174.097 0.003 RESID 14 (G): CA 44.800 44.800 44.704 0.096 RESID 15 (D): N 118.800 118.800 119.231 -0.431 RESID 15 (D): HA 4.680 4.680 4.284 0.396 RESID 15 (D): C 177.000 177.000 175.981 1.019 RESID 15 (D): CA 55.500 55.500 55.191 0.309 RESID 15 (D): CB 41.400 41.400 40.597 0.803 RESID 16 (E): N 120.100 120.100 118.347 1.753 RESID 16 (E): HA 4.560 4.560 4.305 0.255 RESID 16 (E): C 175.400 175.400 176.020 -0.620 RESID 16 (E): CA 55.600 55.600 56.210 -0.610 RESID 16 (E): CB 29.200 29.200 30.526 -1.326 RESID 17 (V): N 120.100 120.100 119.669 0.431 RESID 17 (V): HA 3.960 3.960 4.301 -0.341 RESID 17 (V): C 174.500 174.500 175.743 -1.243 RESID 17 (V): CA 61.600 61.600 61.938 -0.338 RESID 17 (V): CB 33.200 33.200 32.351 0.849 RESID 18 (D): N 122.700 122.700 124.950 -2.250 RESID 18 (D): HA 5.130 5.130 4.271 0.859 RESID 18 (D): C 176.900 176.900 176.047 0.853 RESID 18 (D): CA 54.200 54.200 53.670 0.530 RESID 18 (D): CB 42.500 42.500 42.162 0.338 RESID 19 (W): N 124.200 124.200 121.474 2.726 RESID 19 (W): HA 5.640 5.640 5.106 0.534 RESID 19 (W): C 176.200 176.200 176.412 -0.212 RESID 19 (W): CA 57.300 57.300 55.969 1.331 RESID 19 (W): CB 34.100 34.100 31.905 2.195 RESID 20 (V): N 121.500 121.500 118.823 2.677 RESID 20 (V): HA 4.800 4.800 4.513 0.287 RESID 20 (V): C 170.800 170.800 173.863 -3.063 RESID 20 (V): CA 60.600 60.600 61.408 -0.808 RESID 20 (V): CB 35.300 35.300 35.819 -0.519 RESID 21 (Q): N 131.300 131.300 129.014 2.286 RESID 21 (Q): HA 4.480 4.480 5.000 -0.520 RESID 21 (Q): C 175.300 175.300 175.646 -0.346 RESID 21 (Q): CA 53.600 53.600 55.210 -1.610 RESID 21 (Q): CB 28.300 28.300 29.524 -1.224 RESID 22 (C): N 127.400 127.400 130.142 -2.742 RESID 22 (C): HA 4.500 4.500 4.876 -0.376 RESID 22 (C): C 176.100 176.100 175.798 0.302 RESID 22 (C): CA 60.600 60.600 58.471 2.129 RESID 22 (C): CB 31.300 31.300 24.899 6.401 RESID 23 (D): N 129.200 129.200 126.001 3.199 RESID 23 (D): HA 4.810 4.810 4.481 0.329 RESID 23 (D): C 176.700 176.700 177.568 -0.868 RESID 23 (D): CA 55.300 55.300 57.531 -2.231 RESID 23 (D): CB 41.300 41.300 40.931 0.369 RESID 24 (G): N 116.300 116.300 106.721 9.579 RESID 24 (G): C 173.700 173.700 175.270 -1.570 RESID 24 (G): CA 43.700 43.700 46.949 -3.248 RESID 25 (S): N 116.500 116.500 113.002 3.498 RESID 25 (S): HA 4.180 4.180 4.748 -0.568 RESID 25 (S): C 176.600 176.600 172.764 3.836 RESID 25 (S): CA 61.000 61.000 57.822 3.178 RESID 25 (S): CB 63.700 63.700 63.175 0.525 RESID 26 (C): N 122.000 122.000 117.758 4.242 RESID 26 (C): HA 4.400 4.400 4.672 -0.272 RESID 26 (C): C 176.500 176.500 174.548 1.952 RESID 26 (C): CA 60.800 60.800 59.226 1.574 RESID 26 (C): CB 29.600 29.600 30.591 -0.991 RESID 27 (N): N 117.000 117.000 116.839 0.161 RESID 27 (N): HA 4.820 4.820 4.397 0.423 RESID 27 (N): C 174.900 174.900 173.962 0.938 RESID 27 (N): CA 54.800 54.800 54.931 -0.131 RESID 27 (N): CB 39.500 39.500 37.748 1.752 RESID 28 (Q): N 120.700 120.700 118.165 2.535 RESID 28 (Q): HA 4.360 4.360 4.361 -0.001 RESID 28 (Q): C 174.600 174.600 175.081 -0.481 RESID 28 (Q): CA 57.100 57.100 54.366 2.734 RESID 28 (Q): CB 31.500 31.500 29.827 1.673 RESID 29 (W): N 119.600 119.600 121.267 -1.667 RESID 29 (W): HA 4.950 4.950 5.339 -0.389 RESID 29 (W): C 175.400 175.400 174.834 0.566 RESID 29 (W): CA 57.100 57.100 54.449 2.651 RESID 29 (W): CB 30.500 30.500 29.280 1.220 RESID 30 (F): N 119.600 119.600 121.364 -1.764 RESID 30 (F): HA 4.830 4.830 4.500 0.330 RESID 30 (F): C 176.600 176.600 175.629 0.971 RESID 30 (F): CA 56.400 56.400 55.879 0.521 RESID 30 (F): CB 43.000 43.000 40.947 2.053 RESID 31 (H): N 123.600 123.600 117.153 6.447 RESID 31 (H): HA 4.230 4.230 4.873 -0.643 RESID 31 (H): C 177.400 177.400 176.460 0.940 RESID 31 (H): CA 57.100 57.100 56.475 0.625 RESID 31 (H): CB 29.800 29.800 29.909 -0.109 RESID 32 (Q): N 124.100 124.100 121.799 2.301 RESID 32 (Q): HA 3.520 3.520 4.133 -0.613 RESID 32 (Q): C 179.100 179.100 178.223 0.877 RESID 32 (Q): CA 60.600 60.600 59.791 0.809 RESID 32 (Q): CB 26.900 26.900 28.942 -2.042 RESID 33 (V): N 112.800 112.800 113.731 -0.931 RESID 33 (V): HA 4.070 4.070 3.887 0.183 RESID 33 (V): C 178.200 178.200 177.371 0.829 RESID 33 (V): CA 64.400 64.400 64.941 -0.541 RESID 33 (V): CB 31.600 31.600 31.369 0.231 RESID 34 (C): N 120.900 120.900 119.326 1.574 RESID 34 (C): HA 4.080 4.080 4.446 -0.366 RESID 34 (C): C 177.100 177.100 176.458 0.642 RESID 34 (C): CA 62.500 62.500 61.763 0.737 RESID 34 (C): CB 29.500 29.500 26.631 2.869 RESID 35 (V): N 106.500 106.500 113.479 -6.979 RESID 35 (V): HA 4.560 4.560 4.213 0.347 RESID 35 (V): C 176.200 176.200 176.478 -0.278 RESID 35 (V): CA 60.100 60.100 61.669 -1.569 RESID 35 (V): CB 31.800 31.800 32.707 -0.907 RESID 36 (G): N 109.800 109.800 108.811 0.989 RESID 36 (G): C 174.600 174.600 174.277 0.323 RESID 36 (G): CA 46.900 46.900 45.146 1.754 RESID 37 (V): N 119.000 119.000 119.904 -0.904 RESID 37 (V): HA 4.330 4.330 4.140 0.190 RESID 37 (V): C 174.000 174.000 175.946 -1.946 RESID 37 (V): CA 60.800 60.800 62.077 -1.277 RESID 37 (V): CB 34.200 34.200 33.005 1.195 RESID 38 (S): N 122.000 122.000 124.901 -2.901 RESID 38 (S): HA 4.900 4.900 4.791 0.109 RESID 38 (S): C 174.100 174.100 173.877 0.223 RESID 38 (S): CA 55.500 55.500 56.200 -0.700 RESID 38 (S): CB 63.800 63.800 62.978 0.822 RESID 39 (P): HA 4.360 4.360 4.391 -0.031 RESID 39 (P): C 179.300 179.300 178.859 0.441 RESID 39 (P): CA 65.600 65.600 65.946 -0.346 RESID 39 (P): CB 31.900 31.900 31.964 -0.064 RESID 40 (E): N 116.600 116.600 114.968 1.632 RESID 40 (E): HA 4.160 4.160 4.147 0.013 RESID 40 (E): C 178.500 178.500 178.578 -0.078 RESID 40 (E): CA 59.100 59.100 58.637 0.463 RESID 40 (E): CB 29.200 29.200 29.143 0.057 RESID 41 (M): N 119.300 119.300 119.654 -0.354 RESID 41 (M): HA 4.260 4.260 4.619 -0.359 RESID 41 (M): C 178.200 178.200 178.952 -0.752 RESID 41 (M): CA 57.300 57.300 58.915 -1.615 RESID 41 (M): CB 33.400 33.400 33.312 0.088 RESID 42 (A): N 121.900 121.900 121.142 0.758 RESID 42 (A): HA 4.140 4.140 4.116 0.024 RESID 42 (A): C 179.100 179.100 178.964 0.136 RESID 42 (A): CA 54.400 54.400 54.735 -0.335 RESID 42 (A): CB 18.600 18.600 18.317 0.283 RESID 43 (E): N 115.100 115.100 117.930 -2.830 RESID 43 (E): HA 4.330 4.330 4.225 0.105 RESID 43 (E): C 177.600 177.600 177.481 0.119 RESID 43 (E): CA 57.500 57.500 57.948 -0.448 RESID 43 (E): CB 30.200 30.200 29.890 0.310 RESID 44 (K): N 117.600 117.600 118.267 -0.667 RESID 44 (K): HA 4.330 4.330 4.226 0.104 RESID 44 (K): C 176.200 176.200 176.807 -0.607 RESID 44 (K): CA 57.500 57.500 57.491 0.009 RESID 44 (K): CB 34.400 34.400 33.860 0.540 RESID 45 (E): N 118.200 118.200 117.868 0.332 RESID 45 (E): HA 4.630 4.630 4.504 0.126 RESID 45 (E): C 175.400 175.400 174.584 0.816 RESID 45 (E): CA 54.900 54.900 55.918 -1.018 RESID 45 (E): CB 32.020 32.020 31.412 0.608 RESID 46 (D): N 121.600 121.600 123.993 -2.393 RESID 46 (D): HA 4.780 4.780 4.254 0.526 RESID 46 (D): C 175.900 175.900 174.380 1.520 RESID 46 (D): CA 54.200 54.200 55.141 -0.941 RESID 46 (D): CB 41.000 41.000 41.064 -0.064 RESID 47 (Y): N 124.600 124.600 116.805 7.795 RESID 47 (Y): HA 4.550 4.550 4.720 -0.170 RESID 47 (Y): C 172.200 172.200 174.370 -2.170 RESID 47 (Y): CA 58.000 58.000 55.759 2.241 RESID 47 (Y): CB 39.800 39.800 38.479 1.321 RESID 48 (I): N 128.000 128.000 123.932 4.068 RESID 48 (I): HA 4.470 4.470 3.998 0.472 RESID 48 (I): C 174.800 174.800 176.273 -1.473 RESID 48 (I): CA 58.600 58.600 60.773 -2.173 RESID 48 (I): CB 38.300 38.300 36.552 1.748 RESID 49 (C): N 130.100 130.100 126.186 3.914 RESID 49 (C): HA 4.160 4.160 4.384 -0.224 RESID 49 (C): C 176.400 176.400 175.818 0.582 RESID 49 (C): CA 58.500 58.500 58.481 0.019 RESID 49 (C): CB 31.800 31.800 28.926 2.874 RESID 50 (V): N 116.100 116.100 120.620 -4.520 RESID 50 (V): HA 3.800 3.800 3.648 0.152 RESID 50 (V): C 177.900 177.900 178.142 -0.242 RESID 50 (V): CA 65.300 65.300 66.562 -1.262 RESID 50 (V): CB 31.800 31.800 31.277 0.523 RESID 51 (R): N 121.800 121.800 119.325 2.475 RESID 51 (R): HA 4.240 4.240 4.107 0.133 RESID 51 (R): C 178.900 178.900 178.795 0.105 RESID 51 (R): CA 59.000 59.000 58.650 0.350 RESID 51 (R): CB 30.300 30.300 29.249 1.051 RESID 52 (C): N 123.700 123.700 118.293 5.407 RESID 52 (C): HA 4.020 4.020 4.279 -0.259 RESID 52 (C): C 176.500 176.500 176.965 -0.465 RESID 52 (C): CA 63.400 63.400 62.640 0.760 RESID 52 (C): CB 30.100 30.100 26.088 4.012 RESID 53 (T): N 115.800 115.800 116.356 -0.556 RESID 53 (T): HA 3.860 3.860 3.909 -0.049 RESID 53 (T): C 174.900 174.900 176.205 -1.305 RESID 53 (T): CA 65.200 65.200 66.182 -0.982 RESID 53 (T): CB 69.400 69.400 68.748 0.652 RESID 54 (V): N 120.900 120.900 119.924 0.976 RESID 54 (V): HA 4.020 4.020 3.783 0.237 RESID 54 (V): C 176.600 176.600 177.091 -0.491 RESID 54 (V): CA 63.200 63.200 64.496 -1.296 RESID 54 (V): CB 32.400 32.400 31.885 0.515 RESID 55 (K): N 123.100 123.100 119.308 3.792 RESID 55 (K): HA 4.210 4.210 4.035 0.175 RESID 55 (K): C 176.700 176.700 177.911 -1.211 RESID 55 (K): CA 57.200 57.200 58.770 -1.570 RESID 55 (K): CB 33.100 33.100 32.730 0.370 RESID 56 (D): N 119.600 119.600 116.076 3.524 RESID 56 (D): HA 4.580 4.580 4.283 0.297 RESID 56 (D): C 175.600 175.600 175.049 0.551 RESID 56 (D): CA 54.300 54.300 56.216 -1.916 RESID 56 (D): CB 40.800 40.800 40.105 0.695 RESID 57 (A): N 124.700 124.700 122.768 1.932 RESID 57 (A): HA 4.540 4.540 4.704 -0.164 RESID 57 (A): CA 51.100 51.100 50.116 0.984 RESID 57 (A): CB 18.200 18.200 19.563 -1.363 RESID 58 (P): HA 4.450 4.450 4.458 -0.008 RESID 58 (P): C 177.100 177.100 176.137 0.963 RESID 58 (P): CA 63.500 63.500 62.444 1.056 RESID 58 (P): CB 31.900 31.900 30.938 0.962 RESID 59 (S): N 115.500 115.500 118.642 -3.142 RESID 59 (S): HA 4.430 4.430 4.298 0.132 RESID 59 (S): C 174.500 174.500 174.426 0.074 RESID 59 (S): CA 58.300 58.300 59.145 -0.845 RESID 59 (S): CB 63.700 63.700 63.775 -0.075 RESID 60 (R): N 123.600 123.600 125.893 -2.293 RESID 60 (R): HA 4.390 4.390 4.059 0.331 RESID 60 (R): C 175.300 175.300 174.853 0.447 RESID 60 (R): CA 55.900 55.900 56.664 -0.764 RESID 60 (R): CB 30.800 30.800 30.604 0.196 N HA C CA CB H RESID 3 (M): -0.753 0.844 0.163 -0.923 1.112 ----- RESID 4 (C): 14.821 0.479 ----- -0.575 1.207 ----- RESID 5 (P): ----- 0.298 1.325 0.220 -0.681 ----- RESID 6 (A): 2.023 -0.047 -0.745 1.742 -0.104 ----- RESID 7 (V): 0.260 -0.084 0.904 2.486 -0.862 ----- RESID 8 (S): -3.689 0.136 -0.237 -2.026 0.688 ----- RESID 9 (C): 0.443 0.552 3.326 -0.121 2.114 ----- RESID 10 (L): 9.029 -0.199 -0.372 0.271 -0.997 ----- RESID 11 (Q): -4.890 -0.632 ----- 2.181 -0.516 ----- RESID 12 (P): ----- -0.337 -0.121 0.513 -1.554 ----- RESID 13 (E): 2.373 0.084 -0.145 -1.112 2.159 ----- RESID 14 (G): 0.319 ----- 0.003 0.096 ----- ----- RESID 15 (D): -0.431 0.396 1.019 0.309 0.803 ----- RESID 16 (E): 1.753 0.255 -0.620 -0.610 -1.326 ----- RESID 17 (V): 0.431 -0.341 -1.243 -0.338 0.849 ----- RESID 18 (D): -2.250 0.859 0.853 0.530 0.338 ----- RESID 19 (W): 2.726 0.534 -0.212 1.331 2.195 ----- RESID 20 (V): 2.677 0.287 -3.063 -0.808 -0.519 ----- RESID 21 (Q): 2.286 -0.520 -0.346 -1.610 -1.224 ----- RESID 22 (C): -2.742 -0.376 0.302 2.129 6.401 ----- RESID 23 (D): 3.199 0.329 -0.868 -2.231 0.369 ----- RESID 24 (G): 9.579 ----- -1.570 -3.248 ----- ----- RESID 25 (S): 3.498 -0.568 3.836 3.178 0.525 ----- RESID 26 (C): 4.242 -0.272 1.952 1.574 -0.991 ----- RESID 27 (N): 0.161 0.423 0.938 -0.131 1.752 ----- RESID 28 (Q): 2.535 -0.001 -0.481 2.734 1.673 ----- RESID 29 (W): -1.667 -0.389 0.566 2.651 1.220 ----- RESID 30 (F): -1.764 0.330 0.971 0.521 2.053 ----- RESID 31 (H): 6.447 -0.643 0.940 0.625 -0.109 ----- RESID 32 (Q): 2.301 -0.613 0.877 0.809 -2.042 ----- RESID 33 (V): -0.931 0.183 0.829 -0.541 0.231 ----- RESID 34 (C): 1.574 -0.366 0.642 0.737 2.869 ----- RESID 35 (V): -6.979 0.347 -0.278 -1.569 -0.907 ----- RESID 36 (G): 0.989 ----- 0.323 1.754 ----- ----- RESID 37 (V): -0.904 0.190 -1.946 -1.277 1.195 ----- RESID 38 (S): -2.901 0.109 0.223 -0.700 0.822 ----- RESID 39 (P): ----- -0.031 0.441 -0.346 -0.064 ----- RESID 40 (E): 1.632 0.013 -0.078 0.463 0.057 ----- RESID 41 (M): -0.354 -0.359 -0.752 -1.615 0.088 ----- RESID 42 (A): 0.758 0.024 0.136 -0.335 0.283 ----- RESID 43 (E): -2.830 0.105 0.119 -0.448 0.310 ----- RESID 44 (K): -0.667 0.104 -0.607 0.009 0.540 ----- RESID 45 (E): 0.332 0.126 0.816 -1.018 0.608 ----- RESID 46 (D): -2.393 0.526 1.520 -0.941 -0.064 ----- RESID 47 (Y): 7.795 -0.170 -2.170 2.241 1.321 ----- RESID 48 (I): 4.068 0.472 -1.473 -2.173 1.748 ----- RESID 49 (C): 3.914 -0.224 0.582 0.019 2.874 ----- RESID 50 (V): -4.520 0.152 -0.242 -1.262 0.523 ----- RESID 51 (R): 2.475 0.133 0.105 0.350 1.051 ----- RESID 52 (C): 5.407 -0.259 -0.465 0.760 4.012 ----- RESID 53 (T): -0.556 -0.049 -1.305 -0.982 0.652 ----- RESID 54 (V): 0.976 0.237 -0.491 -1.296 0.515 ----- RESID 55 (K): 3.792 0.175 -1.211 -1.570 0.370 ----- RESID 56 (D): 3.524 0.297 0.551 -1.916 0.695 ----- RESID 57 (A): 1.932 -0.164 ----- 0.984 -1.363 ----- RESID 58 (P): ----- -0.008 0.963 1.056 0.962 ----- RESID 59 (S): -3.142 0.132 0.074 -0.845 -0.075 ----- RESID 60 (R): -2.293 0.331 0.447 -0.764 0.196 ----- DATA CS_STAT_INFO N RMS: 3.972 ppm Count: 54 Average Difference: -1.178 +/- 3.829 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 59 Average Difference: -0.051 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 56 Average Difference: -0.061 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 59 Average Difference: 0.022 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 56 Average Difference: -0.608 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.745 0.075 RESID 2 (H): C 174.000 174.000 174.046 -0.046 RESID 2 (H): CA 55.800 55.800 55.398 0.402 RESID 2 (H): CB 30.400 30.400 29.771 0.629 RESID 3 (M): N 121.100 121.100 118.818 2.282 RESID 3 (M): HA 5.220 5.220 4.165 1.055 RESID 3 (M): C 176.100 176.100 175.549 0.551 RESID 3 (M): CA 55.800 55.800 55.804 -0.004 RESID 3 (M): CB 34.500 34.500 32.618 1.882 RESID 4 (C): N 129.800 129.800 118.910 10.890 RESID 4 (C): HA 5.230 5.230 4.142 1.088 RESID 4 (C): CA 57.000 57.000 57.670 -0.670 RESID 4 (C): CB 30.200 30.200 26.478 3.722 RESID 5 (P): HA 4.780 4.780 4.531 0.249 RESID 5 (P): C 176.800 176.800 175.674 1.126 RESID 5 (P): CA 63.300 63.300 63.340 -0.040 RESID 5 (P): CB 30.100 30.100 31.811 -1.711 RESID 6 (A): N 125.200 125.200 126.497 -1.297 RESID 6 (A): HA 4.480 4.480 4.616 -0.136 RESID 6 (A): C 176.800 176.800 177.653 -0.853 RESID 6 (A): CA 53.300 53.300 50.282 3.018 RESID 6 (A): CB 20.200 20.200 21.581 -1.381 RESID 7 (V): N 121.500 121.500 113.980 7.520 RESID 7 (V): HA 3.730 3.730 3.771 -0.041 RESID 7 (V): C 177.600 177.600 176.785 0.815 RESID 7 (V): CA 66.300 66.300 64.701 1.599 RESID 7 (V): CB 31.300 31.300 31.885 -0.585 RESID 8 (S): N 113.200 113.200 113.016 0.184 RESID 8 (S): HA 4.550 4.550 4.458 0.092 RESID 8 (S): C 172.900 172.900 174.044 -1.144 RESID 8 (S): CA 56.700 56.700 58.728 -2.028 RESID 8 (S): CB 63.300 63.300 64.910 -1.610 RESID 9 (C): N 126.000 126.000 121.331 4.669 RESID 9 (C): HA 5.260 5.260 4.388 0.872 RESID 9 (C): C 177.300 177.300 174.218 3.082 RESID 9 (C): CA 58.200 58.200 59.106 -0.906 RESID 9 (C): CB 29.600 29.600 26.649 2.951 RESID 10 (L): N 135.700 135.700 127.954 7.746 RESID 10 (L): HA 4.180 4.180 4.374 -0.194 RESID 10 (L): C 176.300 176.300 176.020 0.280 RESID 10 (L): CA 55.900 55.900 54.611 1.290 RESID 10 (L): CB 41.500 41.500 41.394 0.106 RESID 11 (Q): N 120.100 120.100 125.157 -5.057 RESID 11 (Q): HA 3.870 3.870 4.221 -0.351 RESID 11 (Q): CA 55.400 55.400 53.362 2.038 RESID 11 (Q): CB 28.100 28.100 28.659 -0.559 RESID 12 (P): HA 4.230 4.230 4.447 -0.217 RESID 12 (P): C 176.700 176.700 176.795 -0.095 RESID 12 (P): CA 62.700 62.700 62.548 0.152 RESID 12 (P): CB 31.300 31.300 32.591 -1.291 RESID 13 (E): N 120.800 120.800 118.482 2.318 RESID 13 (E): HA 4.340 4.340 4.079 0.261 RESID 13 (E): C 176.700 176.700 176.323 0.377 RESID 13 (E): CA 55.600 55.600 57.327 -1.727 RESID 13 (E): CB 32.100 32.100 29.669 2.431 RESID 14 (G): N 109.000 109.000 108.515 0.485 RESID 14 (G): C 174.100 174.100 172.994 1.106 RESID 14 (G): CA 44.800 44.800 44.779 0.021 RESID 15 (D): N 118.800 118.800 124.499 -5.699 RESID 15 (D): HA 4.680 4.680 4.736 -0.056 RESID 15 (D): C 177.000 177.000 176.614 0.386 RESID 15 (D): CA 55.500 55.500 54.483 1.017 RESID 15 (D): CB 41.400 41.400 40.436 0.964 RESID 16 (E): N 120.100 120.100 120.381 -0.281 RESID 16 (E): HA 4.560 4.560 4.341 0.219 RESID 16 (E): C 175.400 175.400 177.085 -1.685 RESID 16 (E): CA 55.600 55.600 56.396 -0.796 RESID 16 (E): CB 29.200 29.200 29.220 -0.020 RESID 17 (V): N 120.100 120.100 119.125 0.975 RESID 17 (V): HA 3.960 3.960 4.084 -0.124 RESID 17 (V): C 174.500 174.500 176.248 -1.748 RESID 17 (V): CA 61.600 61.600 62.010 -0.410 RESID 17 (V): CB 33.200 33.200 32.728 0.472 RESID 18 (D): N 122.700 122.700 123.239 -0.539 RESID 18 (D): HA 5.130 5.130 4.877 0.253 RESID 18 (D): C 176.900 176.900 175.845 1.055 RESID 18 (D): CA 54.200 54.200 54.152 0.048 RESID 18 (D): CB 42.500 42.500 42.600 -0.100 RESID 19 (W): N 124.200 124.200 121.237 2.963 RESID 19 (W): HA 5.640 5.640 5.306 0.334 RESID 19 (W): C 176.200 176.200 175.909 0.291 RESID 19 (W): CA 57.300 57.300 55.154 2.146 RESID 19 (W): CB 34.100 34.100 32.977 1.123 RESID 20 (V): N 121.500 121.500 117.772 3.728 RESID 20 (V): HA 4.800 4.800 4.132 0.668 RESID 20 (V): C 170.800 170.800 173.232 -2.432 RESID 20 (V): CA 60.600 60.600 60.588 0.012 RESID 20 (V): CB 35.300 35.300 35.642 -0.343 RESID 21 (Q): N 131.300 131.300 126.269 5.031 RESID 21 (Q): HA 4.480 4.480 3.587 0.893 RESID 21 (Q): C 175.300 175.300 173.893 1.407 RESID 21 (Q): CA 53.600 53.600 56.462 -2.862 RESID 21 (Q): CB 28.300 28.300 28.733 -0.433 RESID 22 (C): N 127.400 127.400 124.819 2.581 RESID 22 (C): HA 4.500 4.500 4.977 -0.477 RESID 22 (C): C 176.100 176.100 175.852 0.248 RESID 22 (C): CA 60.600 60.600 57.364 3.236 RESID 22 (C): CB 31.300 31.300 27.262 4.038 RESID 23 (D): N 129.200 129.200 122.606 6.594 RESID 23 (D): HA 4.810 4.810 4.485 0.325 RESID 23 (D): C 176.700 176.700 177.428 -0.728 RESID 23 (D): CA 55.300 55.300 56.306 -1.006 RESID 23 (D): CB 41.300 41.300 40.123 1.177 RESID 24 (G): N 116.300 116.300 109.544 6.756 RESID 24 (G): C 173.700 173.700 174.823 -1.123 RESID 24 (G): CA 43.700 43.700 46.418 -2.718 RESID 25 (S): N 116.500 116.500 113.776 2.724 RESID 25 (S): HA 4.180 4.180 4.850 -0.670 RESID 25 (S): C 176.600 176.600 173.254 3.346 RESID 25 (S): CA 61.000 61.000 58.142 2.857 RESID 25 (S): CB 63.700 63.700 63.073 0.627 RESID 26 (C): N 122.000 122.000 120.019 1.981 RESID 26 (C): HA 4.400 4.400 4.629 -0.229 RESID 26 (C): C 176.500 176.500 174.002 2.498 RESID 26 (C): CA 60.800 60.800 58.962 1.839 RESID 26 (C): CB 29.600 29.600 29.437 0.163 RESID 27 (N): N 117.000 117.000 116.590 0.410 RESID 27 (N): HA 4.820 4.820 4.529 0.291 RESID 27 (N): C 174.900 174.900 173.750 1.150 RESID 27 (N): CA 54.800 54.800 54.728 0.072 RESID 27 (N): CB 39.500 39.500 36.903 2.597 RESID 28 (Q): N 120.700 120.700 114.387 6.313 RESID 28 (Q): HA 4.360 4.360 4.756 -0.396 RESID 28 (Q): C 174.600 174.600 174.183 0.417 RESID 28 (Q): CA 57.100 57.100 54.346 2.754 RESID 28 (Q): CB 31.500 31.500 31.329 0.171 RESID 29 (W): N 119.600 119.600 119.583 0.017 RESID 29 (W): HA 4.950 4.950 4.832 0.118 RESID 29 (W): C 175.400 175.400 175.354 0.046 RESID 29 (W): CA 57.100 57.100 57.280 -0.180 RESID 29 (W): CB 30.500 30.500 30.814 -0.314 RESID 30 (F): N 119.600 119.600 116.767 2.833 RESID 30 (F): HA 4.830 4.830 4.232 0.598 RESID 30 (F): C 176.600 176.600 174.584 2.016 RESID 30 (F): CA 56.400 56.400 55.690 0.710 RESID 30 (F): CB 43.000 43.000 42.648 0.352 RESID 31 (H): N 123.600 123.600 119.460 4.140 RESID 31 (H): HA 4.230 4.230 4.208 0.022 RESID 31 (H): C 177.400 177.400 176.422 0.978 RESID 31 (H): CA 57.100 57.100 56.185 0.915 RESID 31 (H): CB 29.800 29.800 29.372 0.428 RESID 32 (Q): N 124.100 124.100 122.224 1.876 RESID 32 (Q): HA 3.520 3.520 3.999 -0.479 RESID 32 (Q): C 179.100 179.100 178.052 1.048 RESID 32 (Q): CA 60.600 60.600 59.641 0.959 RESID 32 (Q): CB 26.900 26.900 28.779 -1.879 RESID 33 (V): N 112.800 112.800 113.980 -1.180 RESID 33 (V): HA 4.070 4.070 3.931 0.139 RESID 33 (V): C 178.200 178.200 176.616 1.584 RESID 33 (V): CA 64.400 64.400 64.889 -0.489 RESID 33 (V): CB 31.600 31.600 30.738 0.862 RESID 34 (C): N 120.900 120.900 118.583 2.317 RESID 34 (C): HA 4.080 4.080 4.367 -0.287 RESID 34 (C): C 177.100 177.100 176.158 0.942 RESID 34 (C): CA 62.500 62.500 61.482 1.018 RESID 34 (C): CB 29.500 29.500 27.334 2.166 RESID 35 (V): N 106.500 106.500 113.860 -7.360 RESID 35 (V): HA 4.560 4.560 4.182 0.378 RESID 35 (V): C 176.200 176.200 176.634 -0.434 RESID 35 (V): CA 60.100 60.100 61.432 -1.332 RESID 35 (V): CB 31.800 31.800 31.918 -0.118 RESID 36 (G): N 109.800 109.800 108.825 0.975 RESID 36 (G): C 174.600 174.600 174.646 -0.046 RESID 36 (G): CA 46.900 46.900 45.971 0.929 RESID 37 (V): N 119.000 119.000 119.822 -0.822 RESID 37 (V): HA 4.330 4.330 3.974 0.356 RESID 37 (V): C 174.000 174.000 176.417 -2.417 RESID 37 (V): CA 60.800 60.800 62.625 -1.825 RESID 37 (V): CB 34.200 34.200 32.595 1.605 RESID 38 (S): N 122.000 122.000 124.114 -2.114 RESID 38 (S): HA 4.900 4.900 4.612 0.288 RESID 38 (S): C 174.100 174.100 174.212 -0.112 RESID 38 (S): CA 55.500 55.500 57.894 -2.394 RESID 38 (S): CB 63.800 63.800 63.069 0.731 RESID 39 (P): HA 4.360 4.360 4.274 0.086 RESID 39 (P): C 179.300 179.300 178.685 0.615 RESID 39 (P): CA 65.600 65.600 66.160 -0.560 RESID 39 (P): CB 31.900 31.900 31.983 -0.083 RESID 40 (E): N 116.600 116.600 116.521 0.079 RESID 40 (E): HA 4.160 4.160 4.061 0.099 RESID 40 (E): C 178.500 178.500 178.236 0.264 RESID 40 (E): CA 59.100 59.100 59.173 -0.073 RESID 40 (E): CB 29.200 29.200 28.943 0.257 RESID 41 (M): N 119.300 119.300 118.712 0.588 RESID 41 (M): HA 4.260 4.260 4.373 -0.113 RESID 41 (M): C 178.200 178.200 178.725 -0.525 RESID 41 (M): CA 57.300 57.300 58.981 -1.681 RESID 41 (M): CB 33.400 33.400 32.587 0.813 RESID 42 (A): N 121.900 121.900 119.969 1.931 RESID 42 (A): HA 4.140 4.140 4.078 0.062 RESID 42 (A): C 179.100 179.100 178.812 0.288 RESID 42 (A): CA 54.400 54.400 54.645 -0.244 RESID 42 (A): CB 18.600 18.600 18.251 0.349 RESID 43 (E): N 115.100 115.100 117.333 -2.233 RESID 43 (E): HA 4.330 4.330 4.153 0.177 RESID 43 (E): C 177.600 177.600 178.138 -0.538 RESID 43 (E): CA 57.500 57.500 58.626 -1.126 RESID 43 (E): CB 30.200 30.200 30.120 0.080 RESID 44 (K): N 117.600 117.600 117.103 0.497 RESID 44 (K): HA 4.330 4.330 4.453 -0.123 RESID 44 (K): C 176.200 176.200 175.852 0.348 RESID 44 (K): CA 57.500 57.500 57.168 0.332 RESID 44 (K): CB 34.400 34.400 34.328 0.072 RESID 45 (E): N 118.200 118.200 115.855 2.345 RESID 45 (E): HA 4.630 4.630 4.548 0.082 RESID 45 (E): C 175.400 175.400 174.189 1.211 RESID 45 (E): CA 54.900 54.900 56.110 -1.210 RESID 45 (E): CB 32.020 32.020 31.695 0.325 RESID 46 (D): N 121.600 121.600 118.145 3.455 RESID 46 (D): HA 4.780 4.780 4.188 0.592 RESID 46 (D): C 175.900 175.900 174.220 1.680 RESID 46 (D): CA 54.200 54.200 54.999 -0.799 RESID 46 (D): CB 41.000 41.000 40.303 0.697 RESID 47 (Y): N 124.600 124.600 110.947 13.653 RESID 47 (Y): HA 4.550 4.550 4.606 -0.056 RESID 47 (Y): C 172.200 172.200 174.707 -2.507 RESID 47 (Y): CA 58.000 58.000 55.304 2.696 RESID 47 (Y): CB 39.800 39.800 38.459 1.341 RESID 48 (I): N 128.000 128.000 122.454 5.546 RESID 48 (I): HA 4.470 4.470 3.892 0.578 RESID 48 (I): C 174.800 174.800 176.115 -1.315 RESID 48 (I): CA 58.600 58.600 61.072 -2.473 RESID 48 (I): CB 38.300 38.300 35.986 2.314 RESID 49 (C): N 130.100 130.100 125.172 4.928 RESID 49 (C): HA 4.160 4.160 4.362 -0.202 RESID 49 (C): C 176.400 176.400 176.137 0.263 RESID 49 (C): CA 58.500 58.500 57.861 0.639 RESID 49 (C): CB 31.800 31.800 28.385 3.415 RESID 50 (V): N 116.100 116.100 121.453 -5.353 RESID 50 (V): HA 3.800 3.800 3.537 0.263 RESID 50 (V): C 177.900 177.900 177.897 0.003 RESID 50 (V): CA 65.300 65.300 67.144 -1.843 RESID 50 (V): CB 31.800 31.800 31.587 0.213 RESID 51 (R): N 121.800 121.800 119.372 2.428 RESID 51 (R): HA 4.240 4.240 3.937 0.303 RESID 51 (R): C 178.900 178.900 178.869 0.031 RESID 51 (R): CA 59.000 59.000 59.288 -0.288 RESID 51 (R): CB 30.300 30.300 29.547 0.753 RESID 52 (C): N 123.700 123.700 118.061 5.639 RESID 52 (C): HA 4.020 4.020 4.272 -0.252 RESID 52 (C): C 176.500 176.500 177.257 -0.757 RESID 52 (C): CA 63.400 63.400 62.823 0.577 RESID 52 (C): CB 30.100 30.100 26.013 4.087 RESID 53 (T): N 115.800 115.800 115.945 -0.145 RESID 53 (T): HA 3.860 3.860 4.023 -0.163 RESID 53 (T): C 174.900 174.900 175.729 -0.829 RESID 53 (T): CA 65.200 65.200 66.255 -1.055 RESID 53 (T): CB 69.400 69.400 68.553 0.847 RESID 54 (V): N 120.900 120.900 118.421 2.479 RESID 54 (V): HA 4.020 4.020 3.696 0.324 RESID 54 (V): C 176.600 176.600 177.230 -0.630 RESID 54 (V): CA 63.200 63.200 65.201 -2.001 RESID 54 (V): CB 32.400 32.400 31.355 1.045 RESID 55 (K): N 123.100 123.100 118.482 4.618 RESID 55 (K): HA 4.210 4.210 4.146 0.064 RESID 55 (K): C 176.700 176.700 176.738 -0.038 RESID 55 (K): CA 57.200 57.200 58.398 -1.198 RESID 55 (K): CB 33.100 33.100 33.080 0.020 RESID 56 (D): N 119.600 119.600 115.761 3.839 RESID 56 (D): HA 4.580 4.580 4.657 -0.077 RESID 56 (D): C 175.600 175.600 174.854 0.746 RESID 56 (D): CA 54.300 54.300 54.390 -0.090 RESID 56 (D): CB 40.800 40.800 43.552 -2.752 RESID 57 (A): N 124.700 124.700 123.767 0.933 RESID 57 (A): HA 4.540 4.540 4.104 0.436 RESID 57 (A): CA 51.100 51.100 52.206 -1.106 RESID 57 (A): CB 18.200 18.200 18.020 0.180 RESID 58 (P): HA 4.450 4.450 4.399 0.051 RESID 58 (P): C 177.100 177.100 176.226 0.874 RESID 58 (P): CA 63.500 63.500 62.934 0.566 RESID 58 (P): CB 31.900 31.900 32.034 -0.134 RESID 59 (S): N 115.500 115.500 117.663 -2.163 RESID 59 (S): HA 4.430 4.430 4.503 -0.073 RESID 59 (S): C 174.500 174.500 174.332 0.168 RESID 59 (S): CA 58.300 58.300 58.447 -0.147 RESID 59 (S): CB 63.700 63.700 62.485 1.215 RESID 60 (R): N 123.600 123.600 123.328 0.272 RESID 60 (R): HA 4.390 4.390 4.022 0.368 RESID 60 (R): C 175.300 175.300 174.918 0.382 RESID 60 (R): CA 55.900 55.900 56.965 -1.065 RESID 60 (R): CB 30.800 30.800 29.360 1.440 N HA C CA CB H RESID 3 (M): 2.282 1.055 0.551 -0.004 1.882 ----- RESID 4 (C): 10.890 1.088 ----- -0.670 3.722 ----- RESID 5 (P): ----- 0.249 1.126 -0.040 -1.711 ----- RESID 6 (A): -1.297 -0.136 -0.853 3.018 -1.381 ----- RESID 7 (V): 7.520 -0.041 0.815 1.599 -0.585 ----- RESID 8 (S): 0.184 0.092 -1.144 -2.028 -1.610 ----- RESID 9 (C): 4.669 0.872 3.082 -0.906 2.951 ----- RESID 10 (L): 7.746 -0.194 0.280 1.290 0.106 ----- RESID 11 (Q): -5.057 -0.351 ----- 2.038 -0.559 ----- RESID 12 (P): ----- -0.217 -0.095 0.152 -1.291 ----- RESID 13 (E): 2.318 0.261 0.377 -1.727 2.431 ----- RESID 14 (G): 0.485 ----- 1.106 0.021 ----- ----- RESID 15 (D): -5.699 -0.056 0.386 1.017 0.964 ----- RESID 16 (E): -0.281 0.219 -1.685 -0.796 -0.020 ----- RESID 17 (V): 0.975 -0.124 -1.748 -0.410 0.472 ----- RESID 18 (D): -0.539 0.253 1.055 0.048 -0.100 ----- RESID 19 (W): 2.963 0.334 0.291 2.146 1.123 ----- RESID 20 (V): 3.728 0.668 -2.432 0.012 -0.343 ----- RESID 21 (Q): 5.031 0.893 1.407 -2.862 -0.433 ----- RESID 22 (C): 2.581 -0.477 0.248 3.236 4.038 ----- RESID 23 (D): 6.594 0.325 -0.728 -1.006 1.177 ----- RESID 24 (G): 6.756 ----- -1.123 -2.718 ----- ----- RESID 25 (S): 2.724 -0.670 3.346 2.857 0.627 ----- RESID 26 (C): 1.981 -0.229 2.498 1.839 0.163 ----- RESID 27 (N): 0.410 0.291 1.150 0.072 2.597 ----- RESID 28 (Q): 6.313 -0.396 0.417 2.754 0.171 ----- RESID 29 (W): 0.017 0.118 0.046 -0.180 -0.314 ----- RESID 30 (F): 2.833 0.598 2.016 0.710 0.352 ----- RESID 31 (H): 4.140 0.022 0.978 0.915 0.428 ----- RESID 32 (Q): 1.876 -0.479 1.048 0.959 -1.879 ----- RESID 33 (V): -1.180 0.139 1.584 -0.489 0.862 ----- RESID 34 (C): 2.317 -0.287 0.942 1.018 2.166 ----- RESID 35 (V): -7.360 0.378 -0.434 -1.332 -0.118 ----- RESID 36 (G): 0.975 ----- -0.046 0.929 ----- ----- RESID 37 (V): -0.822 0.356 -2.417 -1.825 1.605 ----- RESID 38 (S): -2.114 0.288 -0.112 -2.394 0.731 ----- RESID 39 (P): ----- 0.086 0.615 -0.560 -0.083 ----- RESID 40 (E): 0.079 0.099 0.264 -0.073 0.257 ----- RESID 41 (M): 0.588 -0.113 -0.525 -1.681 0.813 ----- RESID 42 (A): 1.931 0.062 0.288 -0.244 0.349 ----- RESID 43 (E): -2.233 0.177 -0.538 -1.126 0.080 ----- RESID 44 (K): 0.497 -0.123 0.348 0.332 0.072 ----- RESID 45 (E): 2.345 0.082 1.211 -1.210 0.325 ----- RESID 46 (D): 3.455 0.592 1.680 -0.799 0.697 ----- RESID 47 (Y): 13.653 -0.056 -2.507 2.696 1.341 ----- RESID 48 (I): 5.546 0.578 -1.315 -2.473 2.314 ----- RESID 49 (C): 4.928 -0.202 0.263 0.639 3.415 ----- RESID 50 (V): -5.353 0.263 0.003 -1.843 0.213 ----- RESID 51 (R): 2.428 0.303 0.031 -0.288 0.753 ----- RESID 52 (C): 5.639 -0.252 -0.757 0.577 4.087 ----- RESID 53 (T): -0.145 -0.163 -0.829 -1.055 0.847 ----- RESID 54 (V): 2.479 0.324 -0.630 -2.001 1.045 ----- RESID 55 (K): 4.618 0.064 -0.038 -1.198 0.020 ----- RESID 56 (D): 3.839 -0.077 0.746 -0.090 -2.752 ----- RESID 57 (A): 0.933 0.436 ----- -1.106 0.180 ----- RESID 58 (P): ----- 0.051 0.874 0.566 -0.134 ----- RESID 59 (S): -2.163 -0.073 0.168 -0.147 1.215 ----- RESID 60 (R): 0.272 0.368 0.382 -1.065 1.440 ----- DATA CS_STAT_INFO N RMS: 4.308 ppm Count: 54 Average Difference: -1.987 +/- 3.858 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 59 Average Difference: -0.126 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 56 Average Difference: -0.207 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 59 Average Difference: 0.076 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 56 Average Difference: -0.631 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.900 -0.080 RESID 2 (H): C 174.000 174.000 173.568 0.432 RESID 2 (H): CA 55.800 55.800 55.888 -0.088 RESID 2 (H): CB 30.400 30.400 30.758 -0.358 RESID 3 (M): N 121.100 121.100 123.900 -2.800 RESID 3 (M): HA 5.220 5.220 4.609 0.611 RESID 3 (M): C 176.100 176.100 175.549 0.551 RESID 3 (M): CA 55.800 55.800 54.522 1.278 RESID 3 (M): CB 34.500 34.500 31.618 2.882 RESID 4 (C): N 129.800 129.800 115.749 14.051 RESID 4 (C): HA 5.230 5.230 4.263 0.967 RESID 4 (C): CA 57.000 57.000 57.601 -0.601 RESID 4 (C): CB 30.200 30.200 26.105 4.095 RESID 5 (P): HA 4.780 4.780 4.346 0.434 RESID 5 (P): C 176.800 176.800 175.450 1.350 RESID 5 (P): CA 63.300 63.300 63.249 0.051 RESID 5 (P): CB 30.100 30.100 30.394 -0.294 RESID 6 (A): N 125.200 125.200 123.108 2.092 RESID 6 (A): HA 4.480 4.480 4.592 -0.112 RESID 6 (A): C 176.800 176.800 177.871 -1.071 RESID 6 (A): CA 53.300 53.300 52.164 1.136 RESID 6 (A): CB 20.200 20.200 20.893 -0.693 RESID 7 (V): N 121.500 121.500 120.912 0.588 RESID 7 (V): HA 3.730 3.730 3.951 -0.221 RESID 7 (V): C 177.600 177.600 176.093 1.507 RESID 7 (V): CA 66.300 66.300 63.770 2.530 RESID 7 (V): CB 31.300 31.300 32.240 -0.940 RESID 8 (S): N 113.200 113.200 114.814 -1.614 RESID 8 (S): HA 4.550 4.550 4.498 0.052 RESID 8 (S): C 172.900 172.900 174.045 -1.145 RESID 8 (S): CA 56.700 56.700 58.075 -1.375 RESID 8 (S): CB 63.300 63.300 62.300 1.000 RESID 9 (C): N 126.000 126.000 121.913 4.087 RESID 9 (C): HA 5.260 5.260 4.476 0.784 RESID 9 (C): C 177.300 177.300 176.073 1.227 RESID 9 (C): CA 58.200 58.200 59.540 -1.340 RESID 9 (C): CB 29.600 29.600 25.857 3.744 RESID 10 (L): N 135.700 135.700 128.256 7.444 RESID 10 (L): HA 4.180 4.180 4.191 -0.011 RESID 10 (L): C 176.300 176.300 177.095 -0.795 RESID 10 (L): CA 55.900 55.900 55.514 0.386 RESID 10 (L): CB 41.500 41.500 42.126 -0.626 RESID 11 (Q): N 120.100 120.100 115.305 4.795 RESID 11 (Q): HA 3.870 3.870 4.050 -0.180 RESID 11 (Q): CA 55.400 55.400 55.356 0.044 RESID 11 (Q): CB 28.100 28.100 27.008 1.092 RESID 12 (P): HA 4.230 4.230 4.620 -0.390 RESID 12 (P): C 176.700 176.700 177.308 -0.608 RESID 12 (P): CA 62.700 62.700 63.009 -0.309 RESID 12 (P): CB 31.300 31.300 32.457 -1.157 RESID 13 (E): N 120.800 120.800 120.879 -0.079 RESID 13 (E): HA 4.340 4.340 4.184 0.156 RESID 13 (E): C 176.700 176.700 177.101 -0.401 RESID 13 (E): CA 55.600 55.600 56.794 -1.194 RESID 13 (E): CB 32.100 32.100 29.542 2.558 RESID 14 (G): N 109.000 109.000 106.288 2.712 RESID 14 (G): C 174.100 174.100 173.865 0.235 RESID 14 (G): CA 44.800 44.800 45.005 -0.205 RESID 15 (D): N 118.800 118.800 120.521 -1.721 RESID 15 (D): HA 4.680 4.680 4.317 0.363 RESID 15 (D): C 177.000 177.000 175.412 1.588 RESID 15 (D): CA 55.500 55.500 55.162 0.338 RESID 15 (D): CB 41.400 41.400 40.348 1.052 RESID 16 (E): N 120.100 120.100 116.161 3.939 RESID 16 (E): HA 4.560 4.560 4.029 0.531 RESID 16 (E): C 175.400 175.400 175.038 0.362 RESID 16 (E): CA 55.600 55.600 56.963 -1.363 RESID 16 (E): CB 29.200 29.200 28.832 0.368 RESID 17 (V): N 120.100 120.100 116.968 3.132 RESID 17 (V): HA 3.960 3.960 4.492 -0.532 RESID 17 (V): C 174.500 174.500 175.479 -0.979 RESID 17 (V): CA 61.600 61.600 61.332 0.268 RESID 17 (V): CB 33.200 33.200 33.117 0.083 RESID 18 (D): N 122.700 122.700 126.864 -4.164 RESID 18 (D): HA 5.130 5.130 4.842 0.288 RESID 18 (D): C 176.900 176.900 175.464 1.436 RESID 18 (D): CA 54.200 54.200 54.079 0.121 RESID 18 (D): CB 42.500 42.500 43.060 -0.560 RESID 19 (W): N 124.200 124.200 120.273 3.927 RESID 19 (W): HA 5.640 5.640 5.345 0.295 RESID 19 (W): C 176.200 176.200 175.968 0.232 RESID 19 (W): CA 57.300 57.300 55.743 1.557 RESID 19 (W): CB 34.100 34.100 32.810 1.290 RESID 20 (V): N 121.500 121.500 119.584 1.916 RESID 20 (V): HA 4.800 4.800 4.246 0.554 RESID 20 (V): C 170.800 170.800 173.135 -2.335 RESID 20 (V): CA 60.600 60.600 60.511 0.089 RESID 20 (V): CB 35.300 35.300 36.119 -0.819 RESID 21 (Q): N 131.300 131.300 126.214 5.086 RESID 21 (Q): HA 4.480 4.480 4.398 0.082 RESID 21 (Q): C 175.300 175.300 175.030 0.270 RESID 21 (Q): CA 53.600 53.600 54.361 -0.761 RESID 21 (Q): CB 28.300 28.300 29.245 -0.945 RESID 22 (C): N 127.400 127.400 127.804 -0.404 RESID 22 (C): HA 4.500 4.500 4.570 -0.070 RESID 22 (C): C 176.100 176.100 175.665 0.435 RESID 22 (C): CA 60.600 60.600 60.492 0.108 RESID 22 (C): CB 31.300 31.300 28.552 2.748 RESID 23 (D): N 129.200 129.200 125.756 3.444 RESID 23 (D): HA 4.810 4.810 4.600 0.210 RESID 23 (D): C 176.700 176.700 176.830 -0.130 RESID 23 (D): CA 55.300 55.300 56.184 -0.884 RESID 23 (D): CB 41.300 41.300 41.589 -0.289 RESID 24 (G): N 116.300 116.300 108.874 7.426 RESID 24 (G): C 173.700 173.700 175.187 -1.487 RESID 24 (G): CA 43.700 43.700 47.117 -3.417 RESID 25 (S): N 116.500 116.500 118.313 -1.813 RESID 25 (S): HA 4.180 4.180 4.649 -0.469 RESID 25 (S): C 176.600 176.600 173.858 2.742 RESID 25 (S): CA 61.000 61.000 58.271 2.729 RESID 25 (S): CB 63.700 63.700 64.118 -0.418 RESID 26 (C): N 122.000 122.000 118.480 3.520 RESID 26 (C): HA 4.400 4.400 4.738 -0.338 RESID 26 (C): C 176.500 176.500 173.820 2.680 RESID 26 (C): CA 60.800 60.800 57.518 3.282 RESID 26 (C): CB 29.600 29.600 27.964 1.636 RESID 27 (N): N 117.000 117.000 122.181 -5.181 RESID 27 (N): HA 4.820 4.820 4.629 0.191 RESID 27 (N): C 174.900 174.900 174.636 0.264 RESID 27 (N): CA 54.800 54.800 54.083 0.717 RESID 27 (N): CB 39.500 39.500 37.479 2.021 RESID 28 (Q): N 120.700 120.700 121.583 -0.883 RESID 28 (Q): HA 4.360 4.360 4.576 -0.216 RESID 28 (Q): C 174.600 174.600 174.485 0.115 RESID 28 (Q): CA 57.100 57.100 54.063 3.037 RESID 28 (Q): CB 31.500 31.500 31.181 0.319 RESID 29 (W): N 119.600 119.600 121.571 -1.971 RESID 29 (W): HA 4.950 4.950 4.975 -0.025 RESID 29 (W): C 175.400 175.400 176.225 -0.825 RESID 29 (W): CA 57.100 57.100 57.410 -0.310 RESID 29 (W): CB 30.500 30.500 29.180 1.320 RESID 30 (F): N 119.600 119.600 122.786 -3.186 RESID 30 (F): HA 4.830 4.830 4.210 0.620 RESID 30 (F): C 176.600 176.600 174.950 1.650 RESID 30 (F): CA 56.400 56.400 55.798 0.602 RESID 30 (F): CB 43.000 43.000 41.514 1.486 RESID 31 (H): N 123.600 123.600 118.813 4.787 RESID 31 (H): HA 4.230 4.230 4.224 0.006 RESID 31 (H): C 177.400 177.400 176.274 1.126 RESID 31 (H): CA 57.100 57.100 55.144 1.956 RESID 31 (H): CB 29.800 29.800 29.414 0.386 RESID 32 (Q): N 124.100 124.100 120.319 3.781 RESID 32 (Q): HA 3.520 3.520 4.006 -0.486 RESID 32 (Q): C 179.100 179.100 177.623 1.477 RESID 32 (Q): CA 60.600 60.600 59.028 1.572 RESID 32 (Q): CB 26.900 26.900 29.010 -2.110 RESID 33 (V): N 112.800 112.800 111.660 1.140 RESID 33 (V): HA 4.070 4.070 3.988 0.082 RESID 33 (V): C 178.200 178.200 176.520 1.680 RESID 33 (V): CA 64.400 64.400 63.942 0.458 RESID 33 (V): CB 31.600 31.600 31.316 0.284 RESID 34 (C): N 120.900 120.900 117.303 3.597 RESID 34 (C): HA 4.080 4.080 4.471 -0.391 RESID 34 (C): C 177.100 177.100 175.711 1.389 RESID 34 (C): CA 62.500 62.500 60.423 2.077 RESID 34 (C): CB 29.500 29.500 26.991 2.509 RESID 35 (V): N 106.500 106.500 110.982 -4.482 RESID 35 (V): HA 4.560 4.560 4.238 0.322 RESID 35 (V): C 176.200 176.200 176.472 -0.272 RESID 35 (V): CA 60.100 60.100 61.445 -1.345 RESID 35 (V): CB 31.800 31.800 32.801 -1.002 RESID 36 (G): N 109.800 109.800 108.719 1.081 RESID 36 (G): C 174.600 174.600 174.589 0.011 RESID 36 (G): CA 46.900 46.900 45.506 1.394 RESID 37 (V): N 119.000 119.000 120.407 -1.407 RESID 37 (V): HA 4.330 4.330 3.994 0.336 RESID 37 (V): C 174.000 174.000 175.554 -1.554 RESID 37 (V): CA 60.800 60.800 62.275 -1.475 RESID 37 (V): CB 34.200 34.200 32.537 1.663 RESID 38 (S): N 122.000 122.000 122.759 -0.759 RESID 38 (S): HA 4.900 4.900 4.788 0.112 RESID 38 (S): C 174.100 174.100 173.647 0.453 RESID 38 (S): CA 55.500 55.500 56.157 -0.657 RESID 38 (S): CB 63.800 63.800 63.653 0.147 RESID 39 (P): HA 4.360 4.360 4.446 -0.086 RESID 39 (P): C 179.300 179.300 178.840 0.460 RESID 39 (P): CA 65.600 65.600 65.473 0.127 RESID 39 (P): CB 31.900 31.900 32.037 -0.137 RESID 40 (E): N 116.600 116.600 117.803 -1.203 RESID 40 (E): HA 4.160 4.160 4.117 0.043 RESID 40 (E): C 178.500 178.500 178.831 -0.331 RESID 40 (E): CA 59.100 59.100 59.482 -0.382 RESID 40 (E): CB 29.200 29.200 29.173 0.027 RESID 41 (M): N 119.300 119.300 118.552 0.748 RESID 41 (M): HA 4.260 4.260 4.244 0.016 RESID 41 (M): C 178.200 178.200 178.828 -0.628 RESID 41 (M): CA 57.300 57.300 58.498 -1.198 RESID 41 (M): CB 33.400 33.400 32.554 0.846 RESID 42 (A): N 121.900 121.900 121.996 -0.096 RESID 42 (A): HA 4.140 4.140 4.174 -0.034 RESID 42 (A): C 179.100 179.100 178.488 0.612 RESID 42 (A): CA 54.400 54.400 54.681 -0.281 RESID 42 (A): CB 18.600 18.600 18.452 0.148 RESID 43 (E): N 115.100 115.100 117.600 -2.500 RESID 43 (E): HA 4.330 4.330 4.198 0.132 RESID 43 (E): C 177.600 177.600 178.343 -0.743 RESID 43 (E): CA 57.500 57.500 58.197 -0.697 RESID 43 (E): CB 30.200 30.200 29.993 0.207 RESID 44 (K): N 117.600 117.600 119.266 -1.666 RESID 44 (K): HA 4.330 4.330 4.198 0.132 RESID 44 (K): C 176.200 176.200 176.454 -0.254 RESID 44 (K): CA 57.500 57.500 57.474 0.027 RESID 44 (K): CB 34.400 34.400 33.696 0.704 RESID 45 (E): N 118.200 118.200 117.612 0.588 RESID 45 (E): HA 4.630 4.630 4.400 0.230 RESID 45 (E): C 175.400 175.400 174.363 1.037 RESID 45 (E): CA 54.900 54.900 56.212 -1.312 RESID 45 (E): CB 32.020 32.020 31.351 0.669 RESID 46 (D): N 121.600 121.600 122.557 -0.957 RESID 46 (D): HA 4.780 4.780 4.108 0.672 RESID 46 (D): C 175.900 175.900 174.773 1.127 RESID 46 (D): CA 54.200 54.200 54.747 -0.547 RESID 46 (D): CB 41.000 41.000 41.349 -0.349 RESID 47 (Y): N 124.600 124.600 116.788 7.812 RESID 47 (Y): HA 4.550 4.550 4.726 -0.176 RESID 47 (Y): C 172.200 172.200 173.763 -1.563 RESID 47 (Y): CA 58.000 58.000 56.803 1.197 RESID 47 (Y): CB 39.800 39.800 38.496 1.304 RESID 48 (I): N 128.000 128.000 122.506 5.494 RESID 48 (I): HA 4.470 4.470 4.083 0.387 RESID 48 (I): C 174.800 174.800 176.149 -1.349 RESID 48 (I): CA 58.600 58.600 60.489 -1.889 RESID 48 (I): CB 38.300 38.300 38.874 -0.574 RESID 49 (C): N 130.100 130.100 123.878 6.222 RESID 49 (C): HA 4.160 4.160 4.419 -0.259 RESID 49 (C): C 176.400 176.400 176.524 -0.124 RESID 49 (C): CA 58.500 58.500 57.898 0.602 RESID 49 (C): CB 31.800 31.800 27.557 4.243 RESID 50 (V): N 116.100 116.100 119.572 -3.472 RESID 50 (V): HA 3.800 3.800 3.664 0.136 RESID 50 (V): C 177.900 177.900 177.450 0.450 RESID 50 (V): CA 65.300 65.300 66.195 -0.895 RESID 50 (V): CB 31.800 31.800 31.491 0.309 RESID 51 (R): N 121.800 121.800 120.413 1.387 RESID 51 (R): HA 4.240 4.240 4.135 0.105 RESID 51 (R): C 178.900 178.900 178.354 0.546 RESID 51 (R): CA 59.000 59.000 58.339 0.661 RESID 51 (R): CB 30.300 30.300 29.010 1.290 RESID 52 (C): N 123.700 123.700 117.363 6.337 RESID 52 (C): HA 4.020 4.020 4.479 -0.459 RESID 52 (C): C 176.500 176.500 176.974 -0.474 RESID 52 (C): CA 63.400 63.400 61.528 1.872 RESID 52 (C): CB 30.100 30.100 26.256 3.844 RESID 53 (T): N 115.800 115.800 116.506 -0.706 RESID 53 (T): HA 3.860 3.860 4.037 -0.177 RESID 53 (T): C 174.900 174.900 176.011 -1.111 RESID 53 (T): CA 65.200 65.200 66.471 -1.271 RESID 53 (T): CB 69.400 69.400 68.497 0.903 RESID 54 (V): N 120.900 120.900 119.259 1.641 RESID 54 (V): HA 4.020 4.020 3.752 0.268 RESID 54 (V): C 176.600 176.600 177.612 -1.012 RESID 54 (V): CA 63.200 63.200 65.346 -2.146 RESID 54 (V): CB 32.400 32.400 31.095 1.305 RESID 55 (K): N 123.100 123.100 119.674 3.426 RESID 55 (K): HA 4.210 4.210 4.069 0.141 RESID 55 (K): C 176.700 176.700 177.670 -0.970 RESID 55 (K): CA 57.200 57.200 58.401 -1.201 RESID 55 (K): CB 33.100 33.100 32.356 0.744 RESID 56 (D): N 119.600 119.600 118.696 0.904 RESID 56 (D): HA 4.580 4.580 4.375 0.205 RESID 56 (D): C 175.600 175.600 176.366 -0.766 RESID 56 (D): CA 54.300 54.300 56.198 -1.898 RESID 56 (D): CB 40.800 40.800 41.047 -0.247 RESID 57 (A): N 124.700 124.700 120.430 4.270 RESID 57 (A): HA 4.540 4.540 4.713 -0.173 RESID 57 (A): CA 51.100 51.100 50.059 1.040 RESID 57 (A): CB 18.200 18.200 19.863 -1.663 RESID 58 (P): HA 4.450 4.450 4.527 -0.077 RESID 58 (P): C 177.100 177.100 176.176 0.924 RESID 58 (P): CA 63.500 63.500 63.002 0.498 RESID 58 (P): CB 31.900 31.900 30.696 1.204 RESID 59 (S): N 115.500 115.500 118.553 -3.053 RESID 59 (S): HA 4.430 4.430 4.568 -0.138 RESID 59 (S): C 174.500 174.500 173.995 0.505 RESID 59 (S): CA 58.300 58.300 57.581 0.719 RESID 59 (S): CB 63.700 63.700 64.875 -1.175 RESID 60 (R): N 123.600 123.600 121.167 2.433 RESID 60 (R): HA 4.390 4.390 4.078 0.312 RESID 60 (R): C 175.300 175.300 174.580 0.720 RESID 60 (R): CA 55.900 55.900 56.734 -0.834 RESID 60 (R): CB 30.800 30.800 28.000 2.800 N HA C CA CB H RESID 3 (M): -2.800 0.611 0.551 1.278 2.882 ----- RESID 4 (C): 14.051 0.967 ----- -0.601 4.095 ----- RESID 5 (P): ----- 0.434 1.350 0.051 -0.294 ----- RESID 6 (A): 2.092 -0.112 -1.071 1.136 -0.693 ----- RESID 7 (V): 0.588 -0.221 1.507 2.530 -0.940 ----- RESID 8 (S): -1.614 0.052 -1.145 -1.375 1.000 ----- RESID 9 (C): 4.087 0.784 1.227 -1.340 3.744 ----- RESID 10 (L): 7.444 -0.011 -0.795 0.386 -0.626 ----- RESID 11 (Q): 4.795 -0.180 ----- 0.044 1.092 ----- RESID 12 (P): ----- -0.390 -0.608 -0.309 -1.157 ----- RESID 13 (E): -0.079 0.156 -0.401 -1.194 2.558 ----- RESID 14 (G): 2.712 ----- 0.235 -0.205 ----- ----- RESID 15 (D): -1.721 0.363 1.588 0.338 1.052 ----- RESID 16 (E): 3.939 0.531 0.362 -1.363 0.368 ----- RESID 17 (V): 3.132 -0.532 -0.979 0.268 0.083 ----- RESID 18 (D): -4.164 0.288 1.436 0.121 -0.560 ----- RESID 19 (W): 3.927 0.295 0.232 1.557 1.290 ----- RESID 20 (V): 1.916 0.554 -2.335 0.089 -0.819 ----- RESID 21 (Q): 5.086 0.082 0.270 -0.761 -0.945 ----- RESID 22 (C): -0.404 -0.070 0.435 0.108 2.748 ----- RESID 23 (D): 3.444 0.210 -0.130 -0.884 -0.289 ----- RESID 24 (G): 7.426 ----- -1.487 -3.417 ----- ----- RESID 25 (S): -1.813 -0.469 2.742 2.729 -0.418 ----- RESID 26 (C): 3.520 -0.338 2.680 3.282 1.636 ----- RESID 27 (N): -5.181 0.191 0.264 0.717 2.021 ----- RESID 28 (Q): -0.883 -0.216 0.115 3.037 0.319 ----- RESID 29 (W): -1.971 -0.025 -0.825 -0.310 1.320 ----- RESID 30 (F): -3.186 0.620 1.650 0.602 1.486 ----- RESID 31 (H): 4.787 0.006 1.126 1.956 0.386 ----- RESID 32 (Q): 3.781 -0.486 1.477 1.572 -2.110 ----- RESID 33 (V): 1.140 0.082 1.680 0.458 0.284 ----- RESID 34 (C): 3.597 -0.391 1.389 2.077 2.509 ----- RESID 35 (V): -4.482 0.322 -0.272 -1.345 -1.002 ----- RESID 36 (G): 1.081 ----- 0.011 1.394 ----- ----- RESID 37 (V): -1.407 0.336 -1.554 -1.475 1.663 ----- RESID 38 (S): -0.759 0.112 0.453 -0.657 0.147 ----- RESID 39 (P): ----- -0.086 0.460 0.127 -0.137 ----- RESID 40 (E): -1.203 0.043 -0.331 -0.382 0.027 ----- RESID 41 (M): 0.748 0.016 -0.628 -1.198 0.846 ----- RESID 42 (A): -0.096 -0.034 0.612 -0.281 0.148 ----- RESID 43 (E): -2.500 0.132 -0.743 -0.697 0.207 ----- RESID 44 (K): -1.666 0.132 -0.254 0.027 0.704 ----- RESID 45 (E): 0.588 0.230 1.037 -1.312 0.669 ----- RESID 46 (D): -0.957 0.672 1.127 -0.547 -0.349 ----- RESID 47 (Y): 7.812 -0.176 -1.563 1.197 1.304 ----- RESID 48 (I): 5.494 0.387 -1.349 -1.889 -0.574 ----- RESID 49 (C): 6.222 -0.259 -0.124 0.602 4.243 ----- RESID 50 (V): -3.472 0.136 0.450 -0.895 0.309 ----- RESID 51 (R): 1.387 0.105 0.546 0.661 1.290 ----- RESID 52 (C): 6.337 -0.459 -0.474 1.872 3.844 ----- RESID 53 (T): -0.706 -0.177 -1.111 -1.271 0.903 ----- RESID 54 (V): 1.641 0.268 -1.012 -2.146 1.305 ----- RESID 55 (K): 3.426 0.141 -0.970 -1.201 0.744 ----- RESID 56 (D): 0.904 0.205 -0.766 -1.898 -0.247 ----- RESID 57 (A): 4.270 -0.173 ----- 1.040 -1.663 ----- RESID 58 (P): ----- -0.077 0.924 0.498 1.204 ----- RESID 59 (S): -3.053 -0.138 0.505 0.719 -1.175 ----- RESID 60 (R): 2.433 0.312 0.720 -0.834 2.800 ----- DATA CS_STAT_INFO N RMS: 3.970 ppm Count: 54 Average Difference: -1.476 +/- 3.720 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 59 Average Difference: -0.087 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 56 Average Difference: -0.155 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 59 Average Difference: -0.044 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 56 Average Difference: -0.694 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 5.140 -0.320 RESID 2 (H): C 174.000 174.000 174.871 -0.871 RESID 2 (H): CA 55.800 55.800 55.458 0.342 RESID 2 (H): CB 30.400 30.400 31.112 -0.712 RESID 3 (M): N 121.100 121.100 122.870 -1.770 RESID 3 (M): HA 5.220 5.220 4.589 0.631 RESID 3 (M): C 176.100 176.100 175.811 0.289 RESID 3 (M): CA 55.800 55.800 55.492 0.308 RESID 3 (M): CB 34.500 34.500 33.854 0.646 RESID 4 (C): N 129.800 129.800 115.752 14.048 RESID 4 (C): HA 5.230 5.230 4.307 0.923 RESID 4 (C): CA 57.000 57.000 57.344 -0.344 RESID 4 (C): CB 30.200 30.200 25.001 5.199 RESID 5 (P): HA 4.780 4.780 4.310 0.470 RESID 5 (P): C 176.800 176.800 176.222 0.578 RESID 5 (P): CA 63.300 63.300 63.614 -0.314 RESID 5 (P): CB 30.100 30.100 32.313 -2.213 RESID 6 (A): N 125.200 125.200 123.434 1.766 RESID 6 (A): HA 4.480 4.480 4.373 0.107 RESID 6 (A): C 176.800 176.800 177.946 -1.146 RESID 6 (A): CA 53.300 53.300 51.597 1.703 RESID 6 (A): CB 20.200 20.200 19.514 0.686 RESID 7 (V): N 121.500 121.500 124.041 -2.541 RESID 7 (V): HA 3.730 3.730 3.778 -0.048 RESID 7 (V): C 177.600 177.600 177.134 0.466 RESID 7 (V): CA 66.300 66.300 64.501 1.798 RESID 7 (V): CB 31.300 31.300 31.646 -0.346 RESID 8 (S): N 113.200 113.200 115.978 -2.778 RESID 8 (S): HA 4.550 4.550 4.452 0.098 RESID 8 (S): C 172.900 172.900 173.249 -0.349 RESID 8 (S): CA 56.700 56.700 57.838 -1.138 RESID 8 (S): CB 63.300 63.300 61.497 1.803 RESID 9 (C): N 126.000 126.000 124.420 1.580 RESID 9 (C): HA 5.260 5.260 4.501 0.759 RESID 9 (C): C 177.300 177.300 174.023 3.277 RESID 9 (C): CA 58.200 58.200 57.608 0.593 RESID 9 (C): CB 29.600 29.600 25.318 4.282 RESID 10 (L): N 135.700 135.700 128.294 7.406 RESID 10 (L): HA 4.180 4.180 4.239 -0.059 RESID 10 (L): C 176.300 176.300 175.494 0.806 RESID 10 (L): CA 55.900 55.900 55.483 0.417 RESID 10 (L): CB 41.500 41.500 41.656 -0.155 RESID 11 (Q): N 120.100 120.100 122.858 -2.758 RESID 11 (Q): HA 3.870 3.870 4.445 -0.575 RESID 11 (Q): CA 55.400 55.400 52.130 3.270 RESID 11 (Q): CB 28.100 28.100 28.445 -0.345 RESID 12 (P): HA 4.230 4.230 4.421 -0.191 RESID 12 (P): C 176.700 176.700 176.592 0.108 RESID 12 (P): CA 62.700 62.700 62.738 -0.038 RESID 12 (P): CB 31.300 31.300 32.321 -1.021 RESID 13 (E): N 120.800 120.800 121.659 -0.859 RESID 13 (E): HA 4.340 4.340 4.159 0.181 RESID 13 (E): C 176.700 176.700 177.146 -0.446 RESID 13 (E): CA 55.600 55.600 56.937 -1.337 RESID 13 (E): CB 32.100 32.100 29.108 2.992 RESID 14 (G): N 109.000 109.000 115.479 -6.479 RESID 14 (G): C 174.100 174.100 173.587 0.513 RESID 14 (G): CA 44.800 44.800 44.697 0.103 RESID 15 (D): N 118.800 118.800 121.412 -2.612 RESID 15 (D): HA 4.680 4.680 4.842 -0.162 RESID 15 (D): C 177.000 177.000 176.679 0.321 RESID 15 (D): CA 55.500 55.500 53.880 1.620 RESID 15 (D): CB 41.400 41.400 42.539 -1.139 RESID 16 (E): N 120.100 120.100 119.646 0.454 RESID 16 (E): HA 4.560 4.560 4.126 0.434 RESID 16 (E): C 175.400 175.400 175.061 0.339 RESID 16 (E): CA 55.600 55.600 57.476 -1.876 RESID 16 (E): CB 29.200 29.200 29.240 -0.040 RESID 17 (V): N 120.100 120.100 112.464 7.636 RESID 17 (V): HA 3.960 3.960 4.499 -0.539 RESID 17 (V): C 174.500 174.500 174.843 -0.343 RESID 17 (V): CA 61.600 61.600 60.784 0.816 RESID 17 (V): CB 33.200 33.200 35.062 -1.861 RESID 18 (D): N 122.700 122.700 122.464 0.236 RESID 18 (D): HA 5.130 5.130 4.823 0.307 RESID 18 (D): C 176.900 176.900 174.698 2.202 RESID 18 (D): CA 54.200 54.200 54.550 -0.350 RESID 18 (D): CB 42.500 42.500 42.858 -0.358 RESID 19 (W): N 124.200 124.200 121.218 2.982 RESID 19 (W): HA 5.640 5.640 5.355 0.285 RESID 19 (W): C 176.200 176.200 176.155 0.045 RESID 19 (W): CA 57.300 57.300 55.540 1.760 RESID 19 (W): CB 34.100 34.100 32.456 1.645 RESID 20 (V): N 121.500 121.500 122.088 -0.588 RESID 20 (V): HA 4.800 4.800 4.431 0.369 RESID 20 (V): C 170.800 170.800 174.053 -3.253 RESID 20 (V): CA 60.600 60.600 60.554 0.045 RESID 20 (V): CB 35.300 35.300 34.756 0.544 RESID 21 (Q): N 131.300 131.300 127.734 3.566 RESID 21 (Q): HA 4.480 4.480 4.035 0.445 RESID 21 (Q): C 175.300 175.300 174.873 0.427 RESID 21 (Q): CA 53.600 53.600 55.203 -1.603 RESID 21 (Q): CB 28.300 28.300 29.440 -1.140 RESID 22 (C): N 127.400 127.400 127.715 -0.315 RESID 22 (C): HA 4.500 4.500 4.736 -0.236 RESID 22 (C): C 176.100 176.100 174.993 1.107 RESID 22 (C): CA 60.600 60.600 58.379 2.221 RESID 22 (C): CB 31.300 31.300 26.399 4.901 RESID 23 (D): N 129.200 129.200 128.504 0.696 RESID 23 (D): HA 4.810 4.810 4.397 0.413 RESID 23 (D): C 176.700 176.700 176.946 -0.246 RESID 23 (D): CA 55.300 55.300 55.887 -0.587 RESID 23 (D): CB 41.300 41.300 41.013 0.287 RESID 24 (G): N 116.300 116.300 105.955 10.345 RESID 24 (G): C 173.700 173.700 174.085 -0.385 RESID 24 (G): CA 43.700 43.700 44.589 -0.889 RESID 25 (S): N 116.500 116.500 115.405 1.095 RESID 25 (S): HA 4.180 4.180 4.354 -0.174 RESID 25 (S): C 176.600 176.600 174.668 1.932 RESID 25 (S): CA 61.000 61.000 59.172 1.828 RESID 25 (S): CB 63.700 63.700 61.327 2.373 RESID 26 (C): N 122.000 122.000 121.648 0.352 RESID 26 (C): HA 4.400 4.400 4.543 -0.143 RESID 26 (C): C 176.500 176.500 174.235 2.265 RESID 26 (C): CA 60.800 60.800 59.020 1.780 RESID 26 (C): CB 29.600 29.600 27.838 1.762 RESID 27 (N): N 117.000 117.000 118.673 -1.673 RESID 27 (N): HA 4.820 4.820 4.438 0.382 RESID 27 (N): C 174.900 174.900 174.190 0.710 RESID 27 (N): CA 54.800 54.800 54.413 0.387 RESID 27 (N): CB 39.500 39.500 37.659 1.841 RESID 28 (Q): N 120.700 120.700 118.537 2.163 RESID 28 (Q): HA 4.360 4.360 4.206 0.154 RESID 28 (Q): C 174.600 174.600 175.823 -1.223 RESID 28 (Q): CA 57.100 57.100 55.634 1.466 RESID 28 (Q): CB 31.500 31.500 28.271 3.229 RESID 29 (W): N 119.600 119.600 124.123 -4.523 RESID 29 (W): HA 4.950 4.950 4.306 0.644 RESID 29 (W): C 175.400 175.400 175.773 -0.373 RESID 29 (W): CA 57.100 57.100 57.266 -0.166 RESID 29 (W): CB 30.500 30.500 30.066 0.434 RESID 30 (F): N 119.600 119.600 121.016 -1.416 RESID 30 (F): HA 4.830 4.830 4.425 0.405 RESID 30 (F): C 176.600 176.600 174.544 2.056 RESID 30 (F): CA 56.400 56.400 55.755 0.645 RESID 30 (F): CB 43.000 43.000 41.835 1.165 RESID 31 (H): N 123.600 123.600 122.692 0.908 RESID 31 (H): HA 4.230 4.230 4.236 -0.006 RESID 31 (H): C 177.400 177.400 176.217 1.183 RESID 31 (H): CA 57.100 57.100 55.971 1.129 RESID 31 (H): CB 29.800 29.800 29.781 0.019 RESID 32 (Q): N 124.100 124.100 121.226 2.874 RESID 32 (Q): HA 3.520 3.520 4.008 -0.488 RESID 32 (Q): C 179.100 179.100 178.164 0.936 RESID 32 (Q): CA 60.600 60.600 59.710 0.890 RESID 32 (Q): CB 26.900 26.900 28.998 -2.099 RESID 33 (V): N 112.800 112.800 111.888 0.912 RESID 33 (V): HA 4.070 4.070 4.041 0.029 RESID 33 (V): C 178.200 178.200 177.319 0.881 RESID 33 (V): CA 64.400 64.400 64.111 0.289 RESID 33 (V): CB 31.600 31.600 31.373 0.227 RESID 34 (C): N 120.900 120.900 118.719 2.181 RESID 34 (C): HA 4.080 4.080 4.574 -0.494 RESID 34 (C): C 177.100 177.100 176.088 1.012 RESID 34 (C): CA 62.500 62.500 61.253 1.247 RESID 34 (C): CB 29.500 29.500 26.436 3.064 RESID 35 (V): N 106.500 106.500 112.313 -5.813 RESID 35 (V): HA 4.560 4.560 4.312 0.248 RESID 35 (V): C 176.200 176.200 176.550 -0.350 RESID 35 (V): CA 60.100 60.100 61.492 -1.392 RESID 35 (V): CB 31.800 31.800 33.062 -1.262 RESID 36 (G): N 109.800 109.800 109.503 0.297 RESID 36 (G): C 174.600 174.600 174.805 -0.205 RESID 36 (G): CA 46.900 46.900 46.101 0.799 RESID 37 (V): N 119.000 119.000 121.465 -2.465 RESID 37 (V): HA 4.330 4.330 3.852 0.478 RESID 37 (V): C 174.000 174.000 176.019 -2.019 RESID 37 (V): CA 60.800 60.800 62.549 -1.749 RESID 37 (V): CB 34.200 34.200 30.280 3.920 RESID 38 (S): N 122.000 122.000 124.993 -2.993 RESID 38 (S): HA 4.900 4.900 4.563 0.337 RESID 38 (S): C 174.100 174.100 174.022 0.078 RESID 38 (S): CA 55.500 55.500 57.042 -1.542 RESID 38 (S): CB 63.800 63.800 62.836 0.964 RESID 39 (P): HA 4.360 4.360 4.161 0.199 RESID 39 (P): C 179.300 179.300 178.836 0.464 RESID 39 (P): CA 65.600 65.600 65.758 -0.158 RESID 39 (P): CB 31.900 31.900 31.989 -0.090 RESID 40 (E): N 116.600 116.600 117.906 -1.306 RESID 40 (E): HA 4.160 4.160 4.098 0.062 RESID 40 (E): C 178.500 178.500 178.784 -0.284 RESID 40 (E): CA 59.100 59.100 59.658 -0.558 RESID 40 (E): CB 29.200 29.200 29.323 -0.123 RESID 41 (M): N 119.300 119.300 118.597 0.703 RESID 41 (M): HA 4.260 4.260 4.201 0.059 RESID 41 (M): C 178.200 178.200 178.490 -0.290 RESID 41 (M): CA 57.300 57.300 58.569 -1.269 RESID 41 (M): CB 33.400 33.400 32.674 0.726 RESID 42 (A): N 121.900 121.900 121.209 0.691 RESID 42 (A): HA 4.140 4.140 4.285 -0.145 RESID 42 (A): C 179.100 179.100 179.730 -0.630 RESID 42 (A): CA 54.400 54.400 55.234 -0.834 RESID 42 (A): CB 18.600 18.600 17.897 0.703 RESID 43 (E): N 115.100 115.100 118.379 -3.279 RESID 43 (E): HA 4.330 4.330 4.184 0.146 RESID 43 (E): C 177.600 177.600 178.561 -0.961 RESID 43 (E): CA 57.500 57.500 58.795 -1.295 RESID 43 (E): CB 30.200 30.200 29.869 0.331 RESID 44 (K): N 117.600 117.600 116.619 0.981 RESID 44 (K): HA 4.330 4.330 4.301 0.029 RESID 44 (K): C 176.200 176.200 176.154 0.046 RESID 44 (K): CA 57.500 57.500 55.671 1.829 RESID 44 (K): CB 34.400 34.400 32.166 2.234 RESID 45 (E): N 118.200 118.200 113.290 4.910 RESID 45 (E): HA 4.630 4.630 4.020 0.610 RESID 45 (E): C 175.400 175.400 174.920 0.480 RESID 45 (E): CA 54.900 54.900 57.255 -2.355 RESID 45 (E): CB 32.020 32.020 27.685 4.335 RESID 46 (D): N 121.600 121.600 120.786 0.814 RESID 46 (D): HA 4.780 4.780 4.488 0.292 RESID 46 (D): C 175.900 175.900 174.980 0.920 RESID 46 (D): CA 54.200 54.200 53.722 0.478 RESID 46 (D): CB 41.000 41.000 39.790 1.210 RESID 47 (Y): N 124.600 124.600 118.507 6.093 RESID 47 (Y): HA 4.550 4.550 4.744 -0.194 RESID 47 (Y): C 172.200 172.200 174.602 -2.402 RESID 47 (Y): CA 58.000 58.000 56.082 1.918 RESID 47 (Y): CB 39.800 39.800 38.832 0.968 RESID 48 (I): N 128.000 128.000 123.059 4.941 RESID 48 (I): HA 4.470 4.470 4.087 0.383 RESID 48 (I): C 174.800 174.800 176.714 -1.914 RESID 48 (I): CA 58.600 58.600 60.852 -2.252 RESID 48 (I): CB 38.300 38.300 38.026 0.274 RESID 49 (C): N 130.100 130.100 126.806 3.294 RESID 49 (C): HA 4.160 4.160 4.333 -0.173 RESID 49 (C): C 176.400 176.400 177.052 -0.652 RESID 49 (C): CA 58.500 58.500 58.854 -0.354 RESID 49 (C): CB 31.800 31.800 26.985 4.815 RESID 50 (V): N 116.100 116.100 122.947 -6.847 RESID 50 (V): HA 3.800 3.800 3.716 0.084 RESID 50 (V): C 177.900 177.900 177.419 0.481 RESID 50 (V): CA 65.300 65.300 65.232 0.068 RESID 50 (V): CB 31.800 31.800 31.637 0.163 RESID 51 (R): N 121.800 121.800 119.858 1.942 RESID 51 (R): HA 4.240 4.240 4.115 0.125 RESID 51 (R): C 178.900 178.900 178.129 0.771 RESID 51 (R): CA 59.000 59.000 59.287 -0.287 RESID 51 (R): CB 30.300 30.300 29.687 0.613 RESID 52 (C): N 123.700 123.700 116.712 6.988 RESID 52 (C): HA 4.020 4.020 4.362 -0.342 RESID 52 (C): C 176.500 176.500 176.939 -0.439 RESID 52 (C): CA 63.400 63.400 61.525 1.875 RESID 52 (C): CB 30.100 30.100 26.127 3.973 RESID 53 (T): N 115.800 115.800 116.434 -0.634 RESID 53 (T): HA 3.860 3.860 4.063 -0.203 RESID 53 (T): C 174.900 174.900 175.943 -1.043 RESID 53 (T): CA 65.200 65.200 66.509 -1.309 RESID 53 (T): CB 69.400 69.400 68.698 0.702 RESID 54 (V): N 120.900 120.900 120.276 0.624 RESID 54 (V): HA 4.020 4.020 3.721 0.299 RESID 54 (V): C 176.600 176.600 176.712 -0.112 RESID 54 (V): CA 63.200 63.200 64.532 -1.332 RESID 54 (V): CB 32.400 32.400 31.870 0.530 RESID 55 (K): N 123.100 123.100 119.074 4.026 RESID 55 (K): HA 4.210 4.210 4.067 0.143 RESID 55 (K): C 176.700 176.700 177.151 -0.451 RESID 55 (K): CA 57.200 57.200 58.492 -1.292 RESID 55 (K): CB 33.100 33.100 32.421 0.679 RESID 56 (D): N 119.600 119.600 116.989 2.611 RESID 56 (D): HA 4.580 4.580 4.638 -0.058 RESID 56 (D): C 175.600 175.600 175.787 -0.187 RESID 56 (D): CA 54.300 54.300 54.149 0.151 RESID 56 (D): CB 40.800 40.800 43.038 -2.238 RESID 57 (A): N 124.700 124.700 121.823 2.877 RESID 57 (A): HA 4.540 4.540 4.120 0.420 RESID 57 (A): CA 51.100 51.100 52.267 -1.167 RESID 57 (A): CB 18.200 18.200 16.967 1.233 RESID 58 (P): HA 4.450 4.450 4.406 0.044 RESID 58 (P): C 177.100 177.100 176.782 0.318 RESID 58 (P): CA 63.500 63.500 62.741 0.759 RESID 58 (P): CB 31.900 31.900 32.349 -0.449 RESID 59 (S): N 115.500 115.500 117.772 -2.272 RESID 59 (S): HA 4.430 4.430 4.338 0.092 RESID 59 (S): C 174.500 174.500 174.599 -0.099 RESID 59 (S): CA 58.300 58.300 59.193 -0.893 RESID 59 (S): CB 63.700 63.700 63.006 0.694 RESID 60 (R): N 123.600 123.600 123.318 0.282 RESID 60 (R): HA 4.390 4.390 3.970 0.420 RESID 60 (R): C 175.300 175.300 174.833 0.467 RESID 60 (R): CA 55.900 55.900 57.198 -1.298 RESID 60 (R): CB 30.800 30.800 29.437 1.363 N HA C CA CB H RESID 3 (M): -1.770 0.631 0.289 0.308 0.646 ----- RESID 4 (C): 14.048 0.923 ----- -0.344 5.199 ----- RESID 5 (P): ----- 0.470 0.578 -0.314 -2.213 ----- RESID 6 (A): 1.766 0.107 -1.146 1.703 0.686 ----- RESID 7 (V): -2.541 -0.048 0.466 1.798 -0.346 ----- RESID 8 (S): -2.778 0.098 -0.349 -1.138 1.803 ----- RESID 9 (C): 1.580 0.759 3.277 0.593 4.282 ----- RESID 10 (L): 7.406 -0.059 0.806 0.417 -0.155 ----- RESID 11 (Q): -2.758 -0.575 ----- 3.270 -0.345 ----- RESID 12 (P): ----- -0.191 0.108 -0.038 -1.021 ----- RESID 13 (E): -0.859 0.181 -0.446 -1.337 2.992 ----- RESID 14 (G): -6.479 ----- 0.513 0.103 ----- ----- RESID 15 (D): -2.612 -0.162 0.321 1.620 -1.139 ----- RESID 16 (E): 0.454 0.434 0.339 -1.876 -0.040 ----- RESID 17 (V): 7.636 -0.539 -0.343 0.816 -1.861 ----- RESID 18 (D): 0.236 0.307 2.202 -0.350 -0.358 ----- RESID 19 (W): 2.982 0.285 0.045 1.760 1.645 ----- RESID 20 (V): -0.588 0.369 -3.253 0.045 0.544 ----- RESID 21 (Q): 3.566 0.445 0.427 -1.603 -1.140 ----- RESID 22 (C): -0.315 -0.236 1.107 2.221 4.901 ----- RESID 23 (D): 0.696 0.413 -0.246 -0.587 0.287 ----- RESID 24 (G): 10.345 ----- -0.385 -0.889 ----- ----- RESID 25 (S): 1.095 -0.174 1.932 1.828 2.373 ----- RESID 26 (C): 0.352 -0.143 2.265 1.780 1.762 ----- RESID 27 (N): -1.673 0.382 0.710 0.387 1.841 ----- RESID 28 (Q): 2.163 0.154 -1.223 1.466 3.229 ----- RESID 29 (W): -4.523 0.644 -0.373 -0.166 0.434 ----- RESID 30 (F): -1.416 0.405 2.056 0.645 1.165 ----- RESID 31 (H): 0.908 -0.006 1.183 1.129 0.019 ----- RESID 32 (Q): 2.874 -0.488 0.936 0.890 -2.099 ----- RESID 33 (V): 0.912 0.029 0.881 0.289 0.227 ----- RESID 34 (C): 2.181 -0.494 1.012 1.247 3.064 ----- RESID 35 (V): -5.813 0.248 -0.350 -1.392 -1.262 ----- RESID 36 (G): 0.297 ----- -0.205 0.799 ----- ----- RESID 37 (V): -2.465 0.478 -2.019 -1.749 3.920 ----- RESID 38 (S): -2.993 0.337 0.078 -1.542 0.964 ----- RESID 39 (P): ----- 0.199 0.464 -0.158 -0.090 ----- RESID 40 (E): -1.306 0.062 -0.284 -0.558 -0.123 ----- RESID 41 (M): 0.703 0.059 -0.290 -1.269 0.726 ----- RESID 42 (A): 0.691 -0.145 -0.630 -0.834 0.703 ----- RESID 43 (E): -3.279 0.146 -0.961 -1.295 0.331 ----- RESID 44 (K): 0.981 0.029 0.046 1.829 2.234 ----- RESID 45 (E): 4.910 0.610 0.480 -2.355 4.335 ----- RESID 46 (D): 0.814 0.292 0.920 0.478 1.210 ----- RESID 47 (Y): 6.093 -0.194 -2.402 1.918 0.968 ----- RESID 48 (I): 4.941 0.383 -1.914 -2.252 0.274 ----- RESID 49 (C): 3.294 -0.173 -0.652 -0.354 4.815 ----- RESID 50 (V): -6.847 0.084 0.481 0.068 0.163 ----- RESID 51 (R): 1.942 0.125 0.771 -0.287 0.613 ----- RESID 52 (C): 6.988 -0.342 -0.439 1.875 3.973 ----- RESID 53 (T): -0.634 -0.203 -1.043 -1.309 0.702 ----- RESID 54 (V): 0.624 0.299 -0.112 -1.332 0.530 ----- RESID 55 (K): 4.026 0.143 -0.451 -1.292 0.679 ----- RESID 56 (D): 2.611 -0.058 -0.187 0.151 -2.238 ----- RESID 57 (A): 2.877 0.420 ----- -1.167 1.233 ----- RESID 58 (P): ----- 0.044 0.318 0.759 -0.449 ----- RESID 59 (S): -2.272 0.092 -0.099 -0.893 0.694 ----- RESID 60 (R): 0.282 0.420 0.467 -1.298 1.363 ----- DATA CS_STAT_INFO N RMS: 3.999 ppm Count: 54 Average Difference: -0.914 +/- 3.930 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 59 Average Difference: -0.123 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 56 Average Difference: -0.086 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 59 Average Difference: -0.043 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 2.033 ppm Count: 56 Average Difference: -0.927 +/- 1.825 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.682 0.138 RESID 2 (H): C 174.000 174.000 174.309 -0.309 RESID 2 (H): CA 55.800 55.800 55.841 -0.041 RESID 2 (H): CB 30.400 30.400 30.083 0.317 RESID 3 (M): N 121.100 121.100 127.174 -6.074 RESID 3 (M): HA 5.220 5.220 4.306 0.914 RESID 3 (M): C 176.100 176.100 173.997 2.103 RESID 3 (M): CA 55.800 55.800 55.115 0.685 RESID 3 (M): CB 34.500 34.500 31.355 3.145 RESID 4 (C): N 129.800 129.800 124.442 5.358 RESID 4 (C): HA 5.230 5.230 4.412 0.818 RESID 4 (C): CA 57.000 57.000 56.393 0.607 RESID 4 (C): CB 30.200 30.200 27.753 2.447 RESID 5 (P): HA 4.780 4.780 4.577 0.203 RESID 5 (P): C 176.800 176.800 175.884 0.916 RESID 5 (P): CA 63.300 63.300 63.328 -0.028 RESID 5 (P): CB 30.100 30.100 31.781 -1.681 RESID 6 (A): N 125.200 125.200 127.284 -2.084 RESID 6 (A): HA 4.480 4.480 4.252 0.228 RESID 6 (A): C 176.800 176.800 177.599 -0.799 RESID 6 (A): CA 53.300 53.300 51.567 1.733 RESID 6 (A): CB 20.200 20.200 19.392 0.808 RESID 7 (V): N 121.500 121.500 117.526 3.974 RESID 7 (V): HA 3.730 3.730 3.607 0.123 RESID 7 (V): C 177.600 177.600 176.274 1.326 RESID 7 (V): CA 66.300 66.300 64.445 1.855 RESID 7 (V): CB 31.300 31.300 31.278 0.022 RESID 8 (S): N 113.200 113.200 117.553 -4.353 RESID 8 (S): HA 4.550 4.550 4.563 -0.013 RESID 8 (S): C 172.900 172.900 173.346 -0.446 RESID 8 (S): CA 56.700 56.700 57.989 -1.289 RESID 8 (S): CB 63.300 63.300 63.145 0.155 RESID 9 (C): N 126.000 126.000 128.893 -2.893 RESID 9 (C): HA 5.260 5.260 4.805 0.455 RESID 9 (C): C 177.300 177.300 174.504 2.796 RESID 9 (C): CA 58.200 58.200 57.499 0.701 RESID 9 (C): CB 29.600 29.600 26.624 2.976 RESID 10 (L): N 135.700 135.700 128.676 7.024 RESID 10 (L): HA 4.180 4.180 4.190 -0.010 RESID 10 (L): C 176.300 176.300 176.352 -0.052 RESID 10 (L): CA 55.900 55.900 55.490 0.409 RESID 10 (L): CB 41.500 41.500 42.602 -1.102 RESID 11 (Q): N 120.100 120.100 123.396 -3.296 RESID 11 (Q): HA 3.870 3.870 4.440 -0.570 RESID 11 (Q): CA 55.400 55.400 53.694 1.706 RESID 11 (Q): CB 28.100 28.100 28.404 -0.304 RESID 12 (P): HA 4.230 4.230 4.602 -0.372 RESID 12 (P): C 176.700 176.700 176.465 0.235 RESID 12 (P): CA 62.700 62.700 62.761 -0.061 RESID 12 (P): CB 31.300 31.300 33.429 -2.129 RESID 13 (E): N 120.800 120.800 118.780 2.020 RESID 13 (E): HA 4.340 4.340 4.380 -0.040 RESID 13 (E): C 176.700 176.700 176.591 0.109 RESID 13 (E): CA 55.600 55.600 55.952 -0.352 RESID 13 (E): CB 32.100 32.100 29.749 2.351 RESID 14 (G): N 109.000 109.000 109.015 -0.015 RESID 14 (G): C 174.100 174.100 174.040 0.060 RESID 14 (G): CA 44.800 44.800 45.185 -0.385 RESID 15 (D): N 118.800 118.800 119.865 -1.065 RESID 15 (D): HA 4.680 4.680 4.476 0.204 RESID 15 (D): C 177.000 177.000 177.062 -0.062 RESID 15 (D): CA 55.500 55.500 55.284 0.216 RESID 15 (D): CB 41.400 41.400 40.888 0.512 RESID 16 (E): N 120.100 120.100 116.423 3.677 RESID 16 (E): HA 4.560 4.560 4.303 0.257 RESID 16 (E): C 175.400 175.400 175.133 0.267 RESID 16 (E): CA 55.600 55.600 56.443 -0.843 RESID 16 (E): CB 29.200 29.200 29.568 -0.368 RESID 17 (V): N 120.100 120.100 118.271 1.829 RESID 17 (V): HA 3.960 3.960 4.297 -0.337 RESID 17 (V): C 174.500 174.500 175.141 -0.641 RESID 17 (V): CA 61.600 61.600 61.900 -0.300 RESID 17 (V): CB 33.200 33.200 32.582 0.618 RESID 18 (D): N 122.700 122.700 126.949 -4.249 RESID 18 (D): HA 5.130 5.130 4.689 0.441 RESID 18 (D): C 176.900 176.900 175.288 1.612 RESID 18 (D): CA 54.200 54.200 53.324 0.876 RESID 18 (D): CB 42.500 42.500 42.872 -0.372 RESID 19 (W): N 124.200 124.200 122.587 1.613 RESID 19 (W): HA 5.640 5.640 5.368 0.272 RESID 19 (W): C 176.200 176.200 176.054 0.146 RESID 19 (W): CA 57.300 57.300 54.166 3.134 RESID 19 (W): CB 34.100 34.100 30.690 3.410 RESID 20 (V): N 121.500 121.500 122.830 -1.330 RESID 20 (V): HA 4.800 4.800 4.694 0.106 RESID 20 (V): C 170.800 170.800 174.784 -3.984 RESID 20 (V): CA 60.600 60.600 59.603 0.997 RESID 20 (V): CB 35.300 35.300 35.517 -0.216 RESID 21 (Q): N 131.300 131.300 127.972 3.328 RESID 21 (Q): HA 4.480 4.480 4.671 -0.191 RESID 21 (Q): C 175.300 175.300 175.754 -0.454 RESID 21 (Q): CA 53.600 53.600 55.696 -2.096 RESID 21 (Q): CB 28.300 28.300 29.747 -1.447 RESID 22 (C): N 127.400 127.400 127.780 -0.380 RESID 22 (C): HA 4.500 4.500 4.739 -0.239 RESID 22 (C): C 176.100 176.100 175.986 0.114 RESID 22 (C): CA 60.600 60.600 59.644 0.956 RESID 22 (C): CB 31.300 31.300 27.249 4.051 RESID 23 (D): N 129.200 129.200 119.523 9.677 RESID 23 (D): HA 4.810 4.810 4.142 0.668 RESID 23 (D): C 176.700 176.700 177.759 -1.059 RESID 23 (D): CA 55.300 55.300 56.921 -1.621 RESID 23 (D): CB 41.300 41.300 39.812 1.488 RESID 24 (G): N 116.300 116.300 109.638 6.662 RESID 24 (G): C 173.700 173.700 174.813 -1.113 RESID 24 (G): CA 43.700 43.700 46.883 -3.183 RESID 25 (S): N 116.500 116.500 114.768 1.732 RESID 25 (S): HA 4.180 4.180 4.649 -0.469 RESID 25 (S): C 176.600 176.600 173.637 2.963 RESID 25 (S): CA 61.000 61.000 57.953 3.047 RESID 25 (S): CB 63.700 63.700 63.646 0.054 RESID 26 (C): N 122.000 122.000 120.464 1.536 RESID 26 (C): HA 4.400 4.400 4.704 -0.304 RESID 26 (C): C 176.500 176.500 174.733 1.767 RESID 26 (C): CA 60.800 60.800 59.902 0.898 RESID 26 (C): CB 29.600 29.600 30.083 -0.483 RESID 27 (N): N 117.000 117.000 119.033 -2.033 RESID 27 (N): HA 4.820 4.820 4.360 0.460 RESID 27 (N): C 174.900 174.900 173.391 1.509 RESID 27 (N): CA 54.800 54.800 54.588 0.212 RESID 27 (N): CB 39.500 39.500 37.545 1.955 RESID 28 (Q): N 120.700 120.700 113.556 7.144 RESID 28 (Q): HA 4.360 4.360 4.252 0.108 RESID 28 (Q): C 174.600 174.600 173.528 1.072 RESID 28 (Q): CA 57.100 57.100 53.347 3.753 RESID 28 (Q): CB 31.500 31.500 31.014 0.486 RESID 29 (W): N 119.600 119.600 118.814 0.786 RESID 29 (W): HA 4.950 4.950 5.030 -0.080 RESID 29 (W): C 175.400 175.400 173.637 1.763 RESID 29 (W): CA 57.100 57.100 54.387 2.713 RESID 29 (W): CB 30.500 30.500 31.449 -0.949 RESID 30 (F): N 119.600 119.600 115.360 4.240 RESID 30 (F): HA 4.830 4.830 4.640 0.190 RESID 30 (F): C 176.600 176.600 175.446 1.154 RESID 30 (F): CA 56.400 56.400 55.825 0.575 RESID 30 (F): CB 43.000 43.000 42.652 0.348 RESID 31 (H): N 123.600 123.600 119.901 3.699 RESID 31 (H): HA 4.230 4.230 5.243 -1.013 RESID 31 (H): C 177.400 177.400 176.947 0.453 RESID 31 (H): CA 57.100 57.100 55.771 1.329 RESID 31 (H): CB 29.800 29.800 29.944 -0.144 RESID 32 (Q): N 124.100 124.100 121.610 2.490 RESID 32 (Q): HA 3.520 3.520 3.974 -0.454 RESID 32 (Q): C 179.100 179.100 178.034 1.066 RESID 32 (Q): CA 60.600 60.600 59.846 0.754 RESID 32 (Q): CB 26.900 26.900 28.647 -1.747 RESID 33 (V): N 112.800 112.800 114.053 -1.253 RESID 33 (V): HA 4.070 4.070 3.969 0.101 RESID 33 (V): C 178.200 178.200 176.584 1.616 RESID 33 (V): CA 64.400 64.400 64.816 -0.416 RESID 33 (V): CB 31.600 31.600 30.674 0.926 RESID 34 (C): N 120.900 120.900 117.707 3.193 RESID 34 (C): HA 4.080 4.080 4.373 -0.293 RESID 34 (C): C 177.100 177.100 175.800 1.300 RESID 34 (C): CA 62.500 62.500 61.177 1.323 RESID 34 (C): CB 29.500 29.500 27.779 1.721 RESID 35 (V): N 106.500 106.500 112.234 -5.734 RESID 35 (V): HA 4.560 4.560 4.333 0.227 RESID 35 (V): C 176.200 176.200 175.983 0.217 RESID 35 (V): CA 60.100 60.100 60.922 -0.822 RESID 35 (V): CB 31.800 31.800 32.429 -0.629 RESID 36 (G): N 109.800 109.800 108.964 0.836 RESID 36 (G): C 174.600 174.600 174.445 0.155 RESID 36 (G): CA 46.900 46.900 45.875 1.025 RESID 37 (V): N 119.000 119.000 120.465 -1.465 RESID 37 (V): HA 4.330 4.330 3.782 0.548 RESID 37 (V): C 174.000 174.000 175.805 -1.805 RESID 37 (V): CA 60.800 60.800 63.080 -2.280 RESID 37 (V): CB 34.200 34.200 31.971 2.229 RESID 38 (S): N 122.000 122.000 124.460 -2.460 RESID 38 (S): HA 4.900 4.900 4.687 0.213 RESID 38 (S): C 174.100 174.100 174.087 0.013 RESID 38 (S): CA 55.500 55.500 56.623 -1.123 RESID 38 (S): CB 63.800 63.800 63.316 0.484 RESID 39 (P): HA 4.360 4.360 4.101 0.259 RESID 39 (P): C 179.300 179.300 178.241 1.059 RESID 39 (P): CA 65.600 65.600 65.663 -0.063 RESID 39 (P): CB 31.900 31.900 31.670 0.230 RESID 40 (E): N 116.600 116.600 118.073 -1.473 RESID 40 (E): HA 4.160 4.160 4.080 0.080 RESID 40 (E): C 178.500 178.500 178.364 0.136 RESID 40 (E): CA 59.100 59.100 59.436 -0.336 RESID 40 (E): CB 29.200 29.200 29.276 -0.076 RESID 41 (M): N 119.300 119.300 117.769 1.531 RESID 41 (M): HA 4.260 4.260 4.301 -0.041 RESID 41 (M): C 178.200 178.200 178.850 -0.650 RESID 41 (M): CA 57.300 57.300 56.953 0.347 RESID 41 (M): CB 33.400 33.400 31.853 1.547 RESID 42 (A): N 121.900 121.900 120.228 1.672 RESID 42 (A): HA 4.140 4.140 4.245 -0.105 RESID 42 (A): C 179.100 179.100 178.772 0.328 RESID 42 (A): CA 54.400 54.400 54.055 0.345 RESID 42 (A): CB 18.600 18.600 18.364 0.236 RESID 43 (E): N 115.100 115.100 118.444 -3.344 RESID 43 (E): HA 4.330 4.330 4.213 0.117 RESID 43 (E): C 177.600 177.600 178.259 -0.659 RESID 43 (E): CA 57.500 57.500 58.555 -1.055 RESID 43 (E): CB 30.200 30.200 29.862 0.338 RESID 44 (K): N 117.600 117.600 119.042 -1.442 RESID 44 (K): HA 4.330 4.330 4.202 0.128 RESID 44 (K): C 176.200 176.200 176.793 -0.593 RESID 44 (K): CA 57.500 57.500 57.081 0.419 RESID 44 (K): CB 34.400 34.400 33.074 1.326 RESID 45 (E): N 118.200 118.200 115.136 3.064 RESID 45 (E): HA 4.630 4.630 4.137 0.493 RESID 45 (E): C 175.400 175.400 175.666 -0.266 RESID 45 (E): CA 54.900 54.900 57.429 -2.529 RESID 45 (E): CB 32.020 32.020 27.893 4.127 RESID 46 (D): N 121.600 121.600 116.961 4.639 RESID 46 (D): HA 4.780 4.780 4.584 0.196 RESID 46 (D): C 175.900 175.900 175.926 -0.026 RESID 46 (D): CA 54.200 54.200 53.228 0.972 RESID 46 (D): CB 41.000 41.000 40.035 0.965 RESID 47 (Y): N 124.600 124.600 122.765 1.835 RESID 47 (Y): HA 4.550 4.550 4.505 0.045 RESID 47 (Y): C 172.200 172.200 173.359 -1.159 RESID 47 (Y): CA 58.000 58.000 57.651 0.349 RESID 47 (Y): CB 39.800 39.800 36.918 2.882 RESID 48 (I): N 128.000 128.000 126.423 1.577 RESID 48 (I): HA 4.470 4.470 4.343 0.127 RESID 48 (I): C 174.800 174.800 175.111 -0.311 RESID 48 (I): CA 58.600 58.600 59.006 -0.406 RESID 48 (I): CB 38.300 38.300 38.087 0.213 RESID 49 (C): N 130.100 130.100 125.895 4.205 RESID 49 (C): HA 4.160 4.160 4.179 -0.019 RESID 49 (C): C 176.400 176.400 176.853 -0.453 RESID 49 (C): CA 58.500 58.500 58.227 0.273 RESID 49 (C): CB 31.800 31.800 27.714 4.086 RESID 50 (V): N 116.100 116.100 122.541 -6.441 RESID 50 (V): HA 3.800 3.800 3.615 0.185 RESID 50 (V): C 177.900 177.900 178.010 -0.110 RESID 50 (V): CA 65.300 65.300 66.055 -0.755 RESID 50 (V): CB 31.800 31.800 31.657 0.143 RESID 51 (R): N 121.800 121.800 118.722 3.078 RESID 51 (R): HA 4.240 4.240 4.116 0.124 RESID 51 (R): C 178.900 178.900 178.530 0.370 RESID 51 (R): CA 59.000 59.000 58.445 0.555 RESID 51 (R): CB 30.300 30.300 28.906 1.394 RESID 52 (C): N 123.700 123.700 118.187 5.513 RESID 52 (C): HA 4.020 4.020 4.650 -0.630 RESID 52 (C): C 176.500 176.500 177.573 -1.073 RESID 52 (C): CA 63.400 63.400 61.655 1.745 RESID 52 (C): CB 30.100 30.100 26.160 3.940 RESID 53 (T): N 115.800 115.800 116.338 -0.538 RESID 53 (T): HA 3.860 3.860 4.102 -0.242 RESID 53 (T): C 174.900 174.900 175.849 -0.949 RESID 53 (T): CA 65.200 65.200 66.124 -0.924 RESID 53 (T): CB 69.400 69.400 68.420 0.980 RESID 54 (V): N 120.900 120.900 120.293 0.607 RESID 54 (V): HA 4.020 4.020 3.757 0.263 RESID 54 (V): C 176.600 176.600 177.491 -0.891 RESID 54 (V): CA 63.200 63.200 65.177 -1.977 RESID 54 (V): CB 32.400 32.400 31.375 1.026 RESID 55 (K): N 123.100 123.100 118.996 4.104 RESID 55 (K): HA 4.210 4.210 4.119 0.091 RESID 55 (K): C 176.700 176.700 176.699 0.001 RESID 55 (K): CA 57.200 57.200 56.767 0.433 RESID 55 (K): CB 33.100 33.100 32.393 0.707 RESID 56 (D): N 119.600 119.600 116.414 3.186 RESID 56 (D): HA 4.580 4.580 4.279 0.301 RESID 56 (D): C 175.600 175.600 174.921 0.679 RESID 56 (D): CA 54.300 54.300 54.888 -0.588 RESID 56 (D): CB 40.800 40.800 39.872 0.928 RESID 57 (A): N 124.700 124.700 121.772 2.928 RESID 57 (A): HA 4.540 4.540 4.646 -0.106 RESID 57 (A): CA 51.100 51.100 50.227 0.872 RESID 57 (A): CB 18.200 18.200 20.288 -2.088 RESID 58 (P): HA 4.450 4.450 4.487 -0.037 RESID 58 (P): C 177.100 177.100 176.420 0.680 RESID 58 (P): CA 63.500 63.500 61.868 1.632 RESID 58 (P): CB 31.900 31.900 33.351 -1.451 RESID 59 (S): N 115.500 115.500 117.093 -1.593 RESID 59 (S): HA 4.430 4.430 4.429 0.001 RESID 59 (S): C 174.500 174.500 174.694 -0.194 RESID 59 (S): CA 58.300 58.300 58.042 0.258 RESID 59 (S): CB 63.700 63.700 62.210 1.490 RESID 60 (R): N 123.600 123.600 125.417 -1.817 RESID 60 (R): HA 4.390 4.390 4.523 -0.133 RESID 60 (R): C 175.300 175.300 174.590 0.710 RESID 60 (R): CA 55.900 55.900 56.051 -0.151 RESID 60 (R): CB 30.800 30.800 31.338 -0.538 N HA C CA CB H RESID 3 (M): -6.074 0.914 2.103 0.685 3.145 ----- RESID 4 (C): 5.358 0.818 ----- 0.607 2.447 ----- RESID 5 (P): ----- 0.203 0.916 -0.028 -1.681 ----- RESID 6 (A): -2.084 0.228 -0.799 1.733 0.808 ----- RESID 7 (V): 3.974 0.123 1.326 1.855 0.022 ----- RESID 8 (S): -4.353 -0.013 -0.446 -1.289 0.155 ----- RESID 9 (C): -2.893 0.455 2.796 0.701 2.976 ----- RESID 10 (L): 7.024 -0.010 -0.052 0.409 -1.102 ----- RESID 11 (Q): -3.296 -0.570 ----- 1.706 -0.304 ----- RESID 12 (P): ----- -0.372 0.235 -0.061 -2.129 ----- RESID 13 (E): 2.020 -0.040 0.109 -0.352 2.351 ----- RESID 14 (G): -0.015 ----- 0.060 -0.385 ----- ----- RESID 15 (D): -1.065 0.204 -0.062 0.216 0.512 ----- RESID 16 (E): 3.677 0.257 0.267 -0.843 -0.368 ----- RESID 17 (V): 1.829 -0.337 -0.641 -0.300 0.618 ----- RESID 18 (D): -4.249 0.441 1.612 0.876 -0.372 ----- RESID 19 (W): 1.613 0.272 0.146 3.134 3.410 ----- RESID 20 (V): -1.330 0.106 -3.984 0.997 -0.216 ----- RESID 21 (Q): 3.328 -0.191 -0.454 -2.096 -1.447 ----- RESID 22 (C): -0.380 -0.239 0.114 0.956 4.051 ----- RESID 23 (D): 9.677 0.668 -1.059 -1.621 1.488 ----- RESID 24 (G): 6.662 ----- -1.113 -3.183 ----- ----- RESID 25 (S): 1.732 -0.469 2.963 3.047 0.054 ----- RESID 26 (C): 1.536 -0.304 1.767 0.898 -0.483 ----- RESID 27 (N): -2.033 0.460 1.509 0.212 1.955 ----- RESID 28 (Q): 7.144 0.108 1.072 3.753 0.486 ----- RESID 29 (W): 0.786 -0.080 1.763 2.713 -0.949 ----- RESID 30 (F): 4.240 0.190 1.154 0.575 0.348 ----- RESID 31 (H): 3.699 -1.013 0.453 1.329 -0.144 ----- RESID 32 (Q): 2.490 -0.454 1.066 0.754 -1.747 ----- RESID 33 (V): -1.253 0.101 1.616 -0.416 0.926 ----- RESID 34 (C): 3.193 -0.293 1.300 1.323 1.721 ----- RESID 35 (V): -5.734 0.227 0.217 -0.822 -0.629 ----- RESID 36 (G): 0.836 ----- 0.155 1.025 ----- ----- RESID 37 (V): -1.465 0.548 -1.805 -2.280 2.229 ----- RESID 38 (S): -2.460 0.213 0.013 -1.123 0.484 ----- RESID 39 (P): ----- 0.259 1.059 -0.063 0.230 ----- RESID 40 (E): -1.473 0.080 0.136 -0.336 -0.076 ----- RESID 41 (M): 1.531 -0.041 -0.650 0.347 1.547 ----- RESID 42 (A): 1.672 -0.105 0.328 0.345 0.236 ----- RESID 43 (E): -3.344 0.117 -0.659 -1.055 0.338 ----- RESID 44 (K): -1.442 0.128 -0.593 0.419 1.326 ----- RESID 45 (E): 3.064 0.493 -0.266 -2.529 4.127 ----- RESID 46 (D): 4.639 0.196 -0.026 0.972 0.965 ----- RESID 47 (Y): 1.835 0.045 -1.159 0.349 2.882 ----- RESID 48 (I): 1.577 0.127 -0.311 -0.406 0.213 ----- RESID 49 (C): 4.205 -0.019 -0.453 0.273 4.086 ----- RESID 50 (V): -6.441 0.185 -0.110 -0.755 0.143 ----- RESID 51 (R): 3.078 0.124 0.370 0.555 1.394 ----- RESID 52 (C): 5.513 -0.630 -1.073 1.745 3.940 ----- RESID 53 (T): -0.538 -0.242 -0.949 -0.924 0.980 ----- RESID 54 (V): 0.607 0.263 -0.891 -1.977 1.026 ----- RESID 55 (K): 4.104 0.091 0.001 0.433 0.707 ----- RESID 56 (D): 3.186 0.301 0.679 -0.588 0.928 ----- RESID 57 (A): 2.928 -0.106 ----- 0.872 -2.088 ----- RESID 58 (P): ----- -0.037 0.680 1.632 -1.451 ----- RESID 59 (S): -1.593 0.001 -0.194 0.258 1.490 ----- RESID 60 (R): -1.817 -0.133 0.710 -0.151 -0.538 ----- DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 54 Average Difference: -0.989 +/- 3.543 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 59 Average Difference: -0.065 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 56 Average Difference: -0.190 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 59 Average Difference: -0.239 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 56 Average Difference: -0.738 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.854 -0.034 RESID 2 (H): C 174.000 174.000 175.345 -1.345 RESID 2 (H): CA 55.800 55.800 55.917 -0.117 RESID 2 (H): CB 30.400 30.400 30.942 -0.542 RESID 3 (M): N 121.100 121.100 119.594 1.506 RESID 3 (M): HA 5.220 5.220 4.589 0.631 RESID 3 (M): C 176.100 176.100 175.546 0.554 RESID 3 (M): CA 55.800 55.800 55.851 -0.051 RESID 3 (M): CB 34.500 34.500 33.106 1.394 RESID 4 (C): N 129.800 129.800 119.676 10.124 RESID 4 (C): HA 5.230 5.230 4.750 0.480 RESID 4 (C): CA 57.000 57.000 57.270 -0.270 RESID 4 (C): CB 30.200 30.200 29.752 0.448 RESID 5 (P): HA 4.780 4.780 3.713 1.067 RESID 5 (P): C 176.800 176.800 175.872 0.928 RESID 5 (P): CA 63.300 63.300 63.511 -0.211 RESID 5 (P): CB 30.100 30.100 32.032 -1.933 RESID 6 (A): N 125.200 125.200 122.656 2.544 RESID 6 (A): HA 4.480 4.480 4.282 0.198 RESID 6 (A): C 176.800 176.800 178.325 -1.525 RESID 6 (A): CA 53.300 53.300 52.072 1.228 RESID 6 (A): CB 20.200 20.200 19.342 0.858 RESID 7 (V): N 121.500 121.500 122.600 -1.100 RESID 7 (V): HA 3.730 3.730 3.789 -0.059 RESID 7 (V): C 177.600 177.600 176.942 0.658 RESID 7 (V): CA 66.300 66.300 64.058 2.242 RESID 7 (V): CB 31.300 31.300 31.780 -0.480 RESID 8 (S): N 113.200 113.200 115.702 -2.502 RESID 8 (S): HA 4.550 4.550 4.495 0.055 RESID 8 (S): C 172.900 172.900 173.324 -0.424 RESID 8 (S): CA 56.700 56.700 57.782 -1.083 RESID 8 (S): CB 63.300 63.300 62.954 0.346 RESID 9 (C): N 126.000 126.000 126.760 -0.760 RESID 9 (C): HA 5.260 5.260 4.618 0.642 RESID 9 (C): C 177.300 177.300 174.006 3.294 RESID 9 (C): CA 58.200 58.200 57.999 0.201 RESID 9 (C): CB 29.600 29.600 27.882 1.718 RESID 10 (L): N 135.700 135.700 128.354 7.346 RESID 10 (L): HA 4.180 4.180 4.388 -0.208 RESID 10 (L): C 176.300 176.300 176.734 -0.434 RESID 10 (L): CA 55.900 55.900 55.558 0.342 RESID 10 (L): CB 41.500 41.500 42.856 -1.356 RESID 11 (Q): N 120.100 120.100 120.786 -0.686 RESID 11 (Q): HA 3.870 3.870 4.677 -0.807 RESID 11 (Q): CA 55.400 55.400 54.264 1.136 RESID 11 (Q): CB 28.100 28.100 28.561 -0.461 RESID 12 (P): HA 4.230 4.230 4.630 -0.400 RESID 12 (P): C 176.700 176.700 176.377 0.323 RESID 12 (P): CA 62.700 62.700 62.374 0.326 RESID 12 (P): CB 31.300 31.300 32.967 -1.667 RESID 13 (E): N 120.800 120.800 120.224 0.576 RESID 13 (E): HA 4.340 4.340 4.339 0.001 RESID 13 (E): C 176.700 176.700 176.932 -0.232 RESID 13 (E): CA 55.600 55.600 56.241 -0.641 RESID 13 (E): CB 32.100 32.100 29.603 2.497 RESID 14 (G): N 109.000 109.000 112.910 -3.910 RESID 14 (G): C 174.100 174.100 173.495 0.605 RESID 14 (G): CA 44.800 44.800 46.190 -1.389 RESID 15 (D): N 118.800 118.800 124.159 -5.359 RESID 15 (D): HA 4.680 4.680 4.578 0.102 RESID 15 (D): C 177.000 177.000 176.503 0.497 RESID 15 (D): CA 55.500 55.500 54.963 0.537 RESID 15 (D): CB 41.400 41.400 41.270 0.130 RESID 16 (E): N 120.100 120.100 120.827 -0.727 RESID 16 (E): HA 4.560 4.560 4.434 0.126 RESID 16 (E): C 175.400 175.400 176.372 -0.972 RESID 16 (E): CA 55.600 55.600 56.226 -0.626 RESID 16 (E): CB 29.200 29.200 30.240 -1.040 RESID 17 (V): N 120.100 120.100 120.979 -0.879 RESID 17 (V): HA 3.960 3.960 4.137 -0.177 RESID 17 (V): C 174.500 174.500 175.663 -1.163 RESID 17 (V): CA 61.600 61.600 62.738 -1.138 RESID 17 (V): CB 33.200 33.200 32.374 0.826 RESID 18 (D): N 122.700 122.700 127.561 -4.861 RESID 18 (D): HA 5.130 5.130 5.038 0.092 RESID 18 (D): C 176.900 176.900 175.736 1.164 RESID 18 (D): CA 54.200 54.200 53.841 0.359 RESID 18 (D): CB 42.500 42.500 43.170 -0.670 RESID 19 (W): N 124.200 124.200 121.954 2.246 RESID 19 (W): HA 5.640 5.640 5.289 0.351 RESID 19 (W): C 176.200 176.200 175.830 0.370 RESID 19 (W): CA 57.300 57.300 55.919 1.381 RESID 19 (W): CB 34.100 34.100 32.644 1.456 RESID 20 (V): N 121.500 121.500 118.593 2.907 RESID 20 (V): HA 4.800 4.800 4.507 0.293 RESID 20 (V): C 170.800 170.800 173.405 -2.605 RESID 20 (V): CA 60.600 60.600 61.184 -0.584 RESID 20 (V): CB 35.300 35.300 36.735 -1.435 RESID 21 (Q): N 131.300 131.300 125.940 5.360 RESID 21 (Q): HA 4.480 4.480 3.416 1.064 RESID 21 (Q): C 175.300 175.300 173.878 1.422 RESID 21 (Q): CA 53.600 53.600 55.409 -1.809 RESID 21 (Q): CB 28.300 28.300 29.759 -1.458 RESID 22 (C): N 127.400 127.400 128.087 -0.687 RESID 22 (C): HA 4.500 4.500 5.207 -0.707 RESID 22 (C): C 176.100 176.100 174.397 1.703 RESID 22 (C): CA 60.600 60.600 56.559 4.041 RESID 22 (C): CB 31.300 31.300 25.951 5.348 RESID 23 (D): N 129.200 129.200 124.895 4.305 RESID 23 (D): HA 4.810 4.810 4.611 0.199 RESID 23 (D): C 176.700 176.700 176.635 0.065 RESID 23 (D): CA 55.300 55.300 54.194 1.106 RESID 23 (D): CB 41.300 41.300 40.713 0.587 RESID 24 (G): N 116.300 116.300 107.111 9.189 RESID 24 (G): C 173.700 173.700 173.334 0.366 RESID 24 (G): CA 43.700 43.700 45.137 -1.437 RESID 25 (S): N 116.500 116.500 112.744 3.756 RESID 25 (S): HA 4.180 4.180 4.242 -0.062 RESID 25 (S): C 176.600 176.600 173.502 3.098 RESID 25 (S): CA 61.000 61.000 58.764 2.236 RESID 25 (S): CB 63.700 63.700 62.478 1.222 RESID 26 (C): N 122.000 122.000 116.754 5.246 RESID 26 (C): HA 4.400 4.400 4.621 -0.221 RESID 26 (C): C 176.500 176.500 173.960 2.540 RESID 26 (C): CA 60.800 60.800 59.109 1.691 RESID 26 (C): CB 29.600 29.600 28.779 0.822 RESID 27 (N): N 117.000 117.000 118.725 -1.725 RESID 27 (N): HA 4.820 4.820 4.422 0.398 RESID 27 (N): C 174.900 174.900 174.311 0.589 RESID 27 (N): CA 54.800 54.800 54.153 0.647 RESID 27 (N): CB 39.500 39.500 37.865 1.635 RESID 28 (Q): N 120.700 120.700 118.661 2.039 RESID 28 (Q): HA 4.360 4.360 4.269 0.091 RESID 28 (Q): C 174.600 174.600 175.682 -1.082 RESID 28 (Q): CA 57.100 57.100 56.201 0.899 RESID 28 (Q): CB 31.500 31.500 28.709 2.791 RESID 29 (W): N 119.600 119.600 124.554 -4.954 RESID 29 (W): HA 4.950 4.950 4.833 0.117 RESID 29 (W): C 175.400 175.400 176.169 -0.769 RESID 29 (W): CA 57.100 57.100 57.242 -0.142 RESID 29 (W): CB 30.500 30.500 30.267 0.233 RESID 30 (F): N 119.600 119.600 122.539 -2.939 RESID 30 (F): HA 4.830 4.830 4.301 0.529 RESID 30 (F): C 176.600 176.600 174.485 2.115 RESID 30 (F): CA 56.400 56.400 55.699 0.701 RESID 30 (F): CB 43.000 43.000 42.414 0.586 RESID 31 (H): N 123.600 123.600 119.360 4.240 RESID 31 (H): HA 4.230 4.230 4.434 -0.204 RESID 31 (H): C 177.400 177.400 176.256 1.144 RESID 31 (H): CA 57.100 57.100 55.069 2.031 RESID 31 (H): CB 29.800 29.800 29.224 0.576 RESID 32 (Q): N 124.100 124.100 121.933 2.167 RESID 32 (Q): HA 3.520 3.520 3.892 -0.372 RESID 32 (Q): C 179.100 179.100 177.682 1.418 RESID 32 (Q): CA 60.600 60.600 59.530 1.070 RESID 32 (Q): CB 26.900 26.900 28.892 -1.992 RESID 33 (V): N 112.800 112.800 114.292 -1.492 RESID 33 (V): HA 4.070 4.070 3.888 0.182 RESID 33 (V): C 178.200 178.200 176.963 1.237 RESID 33 (V): CA 64.400 64.400 64.817 -0.417 RESID 33 (V): CB 31.600 31.600 30.688 0.912 RESID 34 (C): N 120.900 120.900 117.941 2.959 RESID 34 (C): HA 4.080 4.080 4.258 -0.178 RESID 34 (C): C 177.100 177.100 175.655 1.445 RESID 34 (C): CA 62.500 62.500 61.092 1.408 RESID 34 (C): CB 29.500 29.500 26.165 3.336 RESID 35 (V): N 106.500 106.500 113.286 -6.786 RESID 35 (V): HA 4.560 4.560 4.102 0.458 RESID 35 (V): C 176.200 176.200 176.235 -0.035 RESID 35 (V): CA 60.100 60.100 60.527 -0.427 RESID 35 (V): CB 31.800 31.800 31.839 -0.039 RESID 36 (G): N 109.800 109.800 108.645 1.155 RESID 36 (G): C 174.600 174.600 174.498 0.102 RESID 36 (G): CA 46.900 46.900 45.853 1.047 RESID 37 (V): N 119.000 119.000 120.399 -1.399 RESID 37 (V): HA 4.330 4.330 3.839 0.491 RESID 37 (V): C 174.000 174.000 176.430 -2.430 RESID 37 (V): CA 60.800 60.800 63.404 -2.604 RESID 37 (V): CB 34.200 34.200 31.573 2.627 RESID 38 (S): N 122.000 122.000 125.344 -3.344 RESID 38 (S): HA 4.900 4.900 4.635 0.265 RESID 38 (S): C 174.100 174.100 174.277 -0.177 RESID 38 (S): CA 55.500 55.500 57.033 -1.533 RESID 38 (S): CB 63.800 63.800 63.277 0.523 RESID 39 (P): HA 4.360 4.360 4.171 0.189 RESID 39 (P): C 179.300 179.300 178.617 0.683 RESID 39 (P): CA 65.600 65.600 66.047 -0.447 RESID 39 (P): CB 31.900 31.900 31.857 0.043 RESID 40 (E): N 116.600 116.600 118.415 -1.815 RESID 40 (E): HA 4.160 4.160 4.156 0.004 RESID 40 (E): C 178.500 178.500 178.846 -0.346 RESID 40 (E): CA 59.100 59.100 59.511 -0.411 RESID 40 (E): CB 29.200 29.200 29.376 -0.176 RESID 41 (M): N 119.300 119.300 117.785 1.515 RESID 41 (M): HA 4.260 4.260 4.160 0.100 RESID 41 (M): C 178.200 178.200 178.351 -0.151 RESID 41 (M): CA 57.300 57.300 58.475 -1.175 RESID 41 (M): CB 33.400 33.400 32.445 0.955 RESID 42 (A): N 121.900 121.900 120.435 1.465 RESID 42 (A): HA 4.140 4.140 4.418 -0.278 RESID 42 (A): C 179.100 179.100 178.705 0.395 RESID 42 (A): CA 54.400 54.400 54.071 0.329 RESID 42 (A): CB 18.600 18.600 18.716 -0.116 RESID 43 (E): N 115.100 115.100 117.719 -2.619 RESID 43 (E): HA 4.330 4.330 4.167 0.163 RESID 43 (E): C 177.600 177.600 178.409 -0.809 RESID 43 (E): CA 57.500 57.500 58.367 -0.867 RESID 43 (E): CB 30.200 30.200 29.663 0.537 RESID 44 (K): N 117.600 117.600 118.857 -1.257 RESID 44 (K): HA 4.330 4.330 4.209 0.121 RESID 44 (K): C 176.200 176.200 176.929 -0.729 RESID 44 (K): CA 57.500 57.500 57.691 -0.191 RESID 44 (K): CB 34.400 34.400 33.735 0.665 RESID 45 (E): N 118.200 118.200 115.287 2.913 RESID 45 (E): HA 4.630 4.630 4.566 0.064 RESID 45 (E): C 175.400 175.400 173.907 1.493 RESID 45 (E): CA 54.900 54.900 55.295 -0.396 RESID 45 (E): CB 32.020 32.020 31.013 1.007 RESID 46 (D): N 121.600 121.600 118.780 2.820 RESID 46 (D): HA 4.780 4.780 4.707 0.073 RESID 46 (D): C 175.900 175.900 175.153 0.747 RESID 46 (D): CA 54.200 54.200 54.561 -0.361 RESID 46 (D): CB 41.000 41.000 41.619 -0.619 RESID 47 (Y): N 124.600 124.600 121.025 3.575 RESID 47 (Y): HA 4.550 4.550 4.574 -0.024 RESID 47 (Y): C 172.200 172.200 174.470 -2.270 RESID 47 (Y): CA 58.000 58.000 58.708 -0.708 RESID 47 (Y): CB 39.800 39.800 39.750 0.050 RESID 48 (I): N 128.000 128.000 126.974 1.026 RESID 48 (I): HA 4.470 4.470 4.069 0.401 RESID 48 (I): C 174.800 174.800 175.140 -0.340 RESID 48 (I): CA 58.600 58.600 59.137 -0.537 RESID 48 (I): CB 38.300 38.300 38.639 -0.339 RESID 49 (C): N 130.100 130.100 125.050 5.050 RESID 49 (C): HA 4.160 4.160 4.476 -0.316 RESID 49 (C): C 176.400 176.400 175.745 0.655 RESID 49 (C): CA 58.500 58.500 56.026 2.474 RESID 49 (C): CB 31.800 31.800 29.448 2.352 RESID 50 (V): N 116.100 116.100 121.043 -4.943 RESID 50 (V): HA 3.800 3.800 3.731 0.069 RESID 50 (V): C 177.900 177.900 177.158 0.742 RESID 50 (V): CA 65.300 65.300 65.351 -0.051 RESID 50 (V): CB 31.800 31.800 32.351 -0.551 RESID 51 (R): N 121.800 121.800 119.146 2.654 RESID 51 (R): HA 4.240 4.240 4.021 0.219 RESID 51 (R): C 178.900 178.900 178.038 0.862 RESID 51 (R): CA 59.000 59.000 59.011 -0.011 RESID 51 (R): CB 30.300 30.300 29.543 0.757 RESID 52 (C): N 123.700 123.700 118.410 5.290 RESID 52 (C): HA 4.020 4.020 4.241 -0.221 RESID 52 (C): C 176.500 176.500 176.968 -0.468 RESID 52 (C): CA 63.400 63.400 63.139 0.261 RESID 52 (C): CB 30.100 30.100 25.887 4.213 RESID 53 (T): N 115.800 115.800 117.074 -1.274 RESID 53 (T): HA 3.860 3.860 4.130 -0.270 RESID 53 (T): C 174.900 174.900 176.868 -1.968 RESID 53 (T): CA 65.200 65.200 66.539 -1.339 RESID 53 (T): CB 69.400 69.400 68.276 1.123 RESID 54 (V): N 120.900 120.900 120.020 0.880 RESID 54 (V): HA 4.020 4.020 3.809 0.211 RESID 54 (V): C 176.600 176.600 177.046 -0.446 RESID 54 (V): CA 63.200 63.200 64.973 -1.773 RESID 54 (V): CB 32.400 32.400 31.902 0.498 RESID 55 (K): N 123.100 123.100 120.819 2.281 RESID 55 (K): HA 4.210 4.210 4.130 0.080 RESID 55 (K): C 176.700 176.700 178.117 -1.417 RESID 55 (K): CA 57.200 57.200 58.471 -1.271 RESID 55 (K): CB 33.100 33.100 32.717 0.383 RESID 56 (D): N 119.600 119.600 116.639 2.961 RESID 56 (D): HA 4.580 4.580 4.607 -0.027 RESID 56 (D): C 175.600 175.600 176.651 -1.051 RESID 56 (D): CA 54.300 54.300 54.945 -0.645 RESID 56 (D): CB 40.800 40.800 42.451 -1.651 RESID 57 (A): N 124.700 124.700 123.103 1.597 RESID 57 (A): HA 4.540 4.540 4.690 -0.150 RESID 57 (A): CA 51.100 51.100 50.201 0.899 RESID 57 (A): CB 18.200 18.200 19.317 -1.117 RESID 58 (P): HA 4.450 4.450 4.499 -0.049 RESID 58 (P): C 177.100 177.100 177.178 -0.078 RESID 58 (P): CA 63.500 63.500 62.461 1.039 RESID 58 (P): CB 31.900 31.900 32.411 -0.511 RESID 59 (S): N 115.500 115.500 118.886 -3.386 RESID 59 (S): HA 4.430 4.430 4.443 -0.013 RESID 59 (S): C 174.500 174.500 174.549 -0.049 RESID 59 (S): CA 58.300 58.300 57.764 0.535 RESID 59 (S): CB 63.700 63.700 61.932 1.768 RESID 60 (R): N 123.600 123.600 116.016 7.584 RESID 60 (R): HA 4.390 4.390 4.043 0.347 RESID 60 (R): C 175.300 175.300 174.373 0.927 RESID 60 (R): CA 55.900 55.900 57.913 -2.013 RESID 60 (R): CB 30.800 30.800 29.159 1.641 N HA C CA CB H RESID 3 (M): 1.506 0.631 0.554 -0.051 1.394 ----- RESID 4 (C): 10.124 0.480 ----- -0.270 0.448 ----- RESID 5 (P): ----- 1.067 0.928 -0.211 -1.933 ----- RESID 6 (A): 2.544 0.198 -1.525 1.228 0.858 ----- RESID 7 (V): -1.100 -0.059 0.658 2.242 -0.480 ----- RESID 8 (S): -2.502 0.055 -0.424 -1.083 0.346 ----- RESID 9 (C): -0.760 0.642 3.294 0.201 1.718 ----- RESID 10 (L): 7.346 -0.208 -0.434 0.342 -1.356 ----- RESID 11 (Q): -0.686 -0.807 ----- 1.136 -0.461 ----- RESID 12 (P): ----- -0.400 0.323 0.326 -1.667 ----- RESID 13 (E): 0.576 0.001 -0.232 -0.641 2.497 ----- RESID 14 (G): -3.910 ----- 0.605 -1.389 ----- ----- RESID 15 (D): -5.359 0.102 0.497 0.537 0.130 ----- RESID 16 (E): -0.727 0.126 -0.972 -0.626 -1.040 ----- RESID 17 (V): -0.879 -0.177 -1.163 -1.138 0.826 ----- RESID 18 (D): -4.861 0.092 1.164 0.359 -0.670 ----- RESID 19 (W): 2.246 0.351 0.370 1.381 1.456 ----- RESID 20 (V): 2.907 0.293 -2.605 -0.584 -1.435 ----- RESID 21 (Q): 5.360 1.064 1.422 -1.809 -1.458 ----- RESID 22 (C): -0.687 -0.707 1.703 4.041 5.348 ----- RESID 23 (D): 4.305 0.199 0.065 1.106 0.587 ----- RESID 24 (G): 9.189 ----- 0.366 -1.437 ----- ----- RESID 25 (S): 3.756 -0.062 3.098 2.236 1.222 ----- RESID 26 (C): 5.246 -0.221 2.540 1.691 0.822 ----- RESID 27 (N): -1.725 0.398 0.589 0.647 1.635 ----- RESID 28 (Q): 2.039 0.091 -1.082 0.899 2.791 ----- RESID 29 (W): -4.954 0.117 -0.769 -0.142 0.233 ----- RESID 30 (F): -2.939 0.529 2.115 0.701 0.586 ----- RESID 31 (H): 4.240 -0.204 1.144 2.031 0.576 ----- RESID 32 (Q): 2.167 -0.372 1.418 1.070 -1.992 ----- RESID 33 (V): -1.492 0.182 1.237 -0.417 0.912 ----- RESID 34 (C): 2.959 -0.178 1.445 1.408 3.336 ----- RESID 35 (V): -6.786 0.458 -0.035 -0.427 -0.039 ----- RESID 36 (G): 1.155 ----- 0.102 1.047 ----- ----- RESID 37 (V): -1.399 0.491 -2.430 -2.604 2.627 ----- RESID 38 (S): -3.344 0.265 -0.177 -1.533 0.523 ----- RESID 39 (P): ----- 0.189 0.683 -0.447 0.043 ----- RESID 40 (E): -1.815 0.004 -0.346 -0.411 -0.176 ----- RESID 41 (M): 1.515 0.100 -0.151 -1.175 0.955 ----- RESID 42 (A): 1.465 -0.278 0.395 0.329 -0.116 ----- RESID 43 (E): -2.619 0.163 -0.809 -0.867 0.537 ----- RESID 44 (K): -1.257 0.121 -0.729 -0.191 0.665 ----- RESID 45 (E): 2.913 0.064 1.493 -0.396 1.007 ----- RESID 46 (D): 2.820 0.073 0.747 -0.361 -0.619 ----- RESID 47 (Y): 3.575 -0.024 -2.270 -0.708 0.050 ----- RESID 48 (I): 1.026 0.401 -0.340 -0.537 -0.339 ----- RESID 49 (C): 5.050 -0.316 0.655 2.474 2.352 ----- RESID 50 (V): -4.943 0.069 0.742 -0.051 -0.551 ----- RESID 51 (R): 2.654 0.219 0.862 -0.011 0.757 ----- RESID 52 (C): 5.290 -0.221 -0.468 0.261 4.213 ----- RESID 53 (T): -1.274 -0.270 -1.968 -1.339 1.123 ----- RESID 54 (V): 0.880 0.211 -0.446 -1.773 0.498 ----- RESID 55 (K): 2.281 0.080 -1.417 -1.271 0.383 ----- RESID 56 (D): 2.961 -0.027 -1.051 -0.645 -1.651 ----- RESID 57 (A): 1.597 -0.150 ----- 0.899 -1.117 ----- RESID 58 (P): ----- -0.049 -0.078 1.039 -0.511 ----- RESID 59 (S): -3.386 -0.013 -0.049 0.535 1.768 ----- RESID 60 (R): 7.584 0.347 0.927 -2.013 1.641 ----- DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 54 Average Difference: -0.924 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 59 Average Difference: -0.093 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 56 Average Difference: -0.158 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 59 Average Difference: -0.059 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 56 Average Difference: -0.513 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.712 0.108 RESID 2 (H): C 174.000 174.000 174.248 -0.248 RESID 2 (H): CA 55.800 55.800 55.296 0.504 RESID 2 (H): CB 30.400 30.400 30.553 -0.153 RESID 3 (M): N 121.100 121.100 121.659 -0.559 RESID 3 (M): HA 5.220 5.220 4.443 0.777 RESID 3 (M): C 176.100 176.100 175.814 0.286 RESID 3 (M): CA 55.800 55.800 55.316 0.484 RESID 3 (M): CB 34.500 34.500 33.236 1.264 RESID 4 (C): N 129.800 129.800 118.672 11.128 RESID 4 (C): HA 5.230 5.230 4.115 1.115 RESID 4 (C): CA 57.000 57.000 56.271 0.729 RESID 4 (C): CB 30.200 30.200 24.812 5.388 RESID 5 (P): HA 4.780 4.780 4.443 0.337 RESID 5 (P): C 176.800 176.800 175.717 1.083 RESID 5 (P): CA 63.300 63.300 63.725 -0.425 RESID 5 (P): CB 30.100 30.100 31.286 -1.186 RESID 6 (A): N 125.200 125.200 125.728 -0.528 RESID 6 (A): HA 4.480 4.480 4.678 -0.198 RESID 6 (A): C 176.800 176.800 176.147 0.653 RESID 6 (A): CA 53.300 53.300 50.492 2.808 RESID 6 (A): CB 20.200 20.200 21.770 -1.569 RESID 7 (V): N 121.500 121.500 116.970 4.530 RESID 7 (V): HA 3.730 3.730 4.087 -0.357 RESID 7 (V): C 177.600 177.600 175.372 2.228 RESID 7 (V): CA 66.300 66.300 61.653 4.647 RESID 7 (V): CB 31.300 31.300 29.126 2.174 RESID 8 (S): N 113.200 113.200 117.113 -3.913 RESID 8 (S): HA 4.550 4.550 4.173 0.377 RESID 8 (S): C 172.900 172.900 174.342 -1.442 RESID 8 (S): CA 56.700 56.700 59.237 -2.537 RESID 8 (S): CB 63.300 63.300 63.257 0.043 RESID 9 (C): N 126.000 126.000 125.441 0.559 RESID 9 (C): HA 5.260 5.260 4.483 0.777 RESID 9 (C): C 177.300 177.300 175.596 1.704 RESID 9 (C): CA 58.200 58.200 58.147 0.053 RESID 9 (C): CB 29.600 29.600 25.218 4.381 RESID 10 (L): N 135.700 135.700 127.669 8.031 RESID 10 (L): HA 4.180 4.180 4.327 -0.147 RESID 10 (L): C 176.300 176.300 176.353 -0.053 RESID 10 (L): CA 55.900 55.900 55.317 0.583 RESID 10 (L): CB 41.500 41.500 42.805 -1.305 RESID 11 (Q): N 120.100 120.100 121.486 -1.386 RESID 11 (Q): HA 3.870 3.870 4.611 -0.741 RESID 11 (Q): CA 55.400 55.400 53.815 1.585 RESID 11 (Q): CB 28.100 28.100 28.538 -0.438 RESID 12 (P): HA 4.230 4.230 4.554 -0.324 RESID 12 (P): C 176.700 176.700 176.366 0.334 RESID 12 (P): CA 62.700 62.700 62.542 0.158 RESID 12 (P): CB 31.300 31.300 32.326 -1.026 RESID 13 (E): N 120.800 120.800 121.227 -0.427 RESID 13 (E): HA 4.340 4.340 4.523 -0.183 RESID 13 (E): C 176.700 176.700 175.795 0.905 RESID 13 (E): CA 55.600 55.600 56.158 -0.558 RESID 13 (E): CB 32.100 32.100 29.637 2.463 RESID 14 (G): N 109.000 109.000 109.931 -0.931 RESID 14 (G): C 174.100 174.100 173.241 0.859 RESID 14 (G): CA 44.800 44.800 44.957 -0.157 RESID 15 (D): N 118.800 118.800 118.146 0.654 RESID 15 (D): HA 4.680 4.680 4.621 0.059 RESID 15 (D): C 177.000 177.000 177.324 -0.324 RESID 15 (D): CA 55.500 55.500 54.362 1.138 RESID 15 (D): CB 41.400 41.400 41.415 -0.015 RESID 16 (E): N 120.100 120.100 119.411 0.689 RESID 16 (E): HA 4.560 4.560 4.452 0.108 RESID 16 (E): C 175.400 175.400 176.531 -1.131 RESID 16 (E): CA 55.600 55.600 55.994 -0.394 RESID 16 (E): CB 29.200 29.200 29.281 -0.081 RESID 17 (V): N 120.100 120.100 118.734 1.366 RESID 17 (V): HA 3.960 3.960 4.181 -0.221 RESID 17 (V): C 174.500 174.500 174.801 -0.301 RESID 17 (V): CA 61.600 61.600 61.184 0.416 RESID 17 (V): CB 33.200 33.200 30.629 2.571 RESID 18 (D): N 122.700 122.700 123.874 -1.174 RESID 18 (D): HA 5.130 5.130 4.839 0.291 RESID 18 (D): C 176.900 176.900 175.573 1.327 RESID 18 (D): CA 54.200 54.200 54.535 -0.335 RESID 18 (D): CB 42.500 42.500 43.424 -0.924 RESID 19 (W): N 124.200 124.200 120.930 3.270 RESID 19 (W): HA 5.640 5.640 5.245 0.395 RESID 19 (W): C 176.200 176.200 176.288 -0.088 RESID 19 (W): CA 57.300 57.300 55.868 1.432 RESID 19 (W): CB 34.100 34.100 31.162 2.938 RESID 20 (V): N 121.500 121.500 123.597 -2.097 RESID 20 (V): HA 4.800 4.800 4.459 0.341 RESID 20 (V): C 170.800 170.800 174.815 -4.015 RESID 20 (V): CA 60.600 60.600 59.848 0.752 RESID 20 (V): CB 35.300 35.300 35.411 -0.111 RESID 21 (Q): N 131.300 131.300 127.043 4.257 RESID 21 (Q): HA 4.480 4.480 4.000 0.480 RESID 21 (Q): C 175.300 175.300 174.590 0.710 RESID 21 (Q): CA 53.600 53.600 56.122 -2.522 RESID 21 (Q): CB 28.300 28.300 29.596 -1.296 RESID 22 (C): N 127.400 127.400 125.037 2.363 RESID 22 (C): HA 4.500 4.500 5.225 -0.725 RESID 22 (C): C 176.100 176.100 175.709 0.391 RESID 22 (C): CA 60.600 60.600 56.620 3.981 RESID 22 (C): CB 31.300 31.300 25.363 5.937 RESID 23 (D): N 129.200 129.200 124.295 4.905 RESID 23 (D): HA 4.810 4.810 4.307 0.503 RESID 23 (D): C 176.700 176.700 178.088 -1.388 RESID 23 (D): CA 55.300 55.300 58.224 -2.924 RESID 23 (D): CB 41.300 41.300 40.683 0.617 RESID 24 (G): N 116.300 116.300 106.874 9.426 RESID 24 (G): C 173.700 173.700 175.087 -1.387 RESID 24 (G): CA 43.700 43.700 47.106 -3.406 RESID 25 (S): N 116.500 116.500 113.529 2.971 RESID 25 (S): HA 4.180 4.180 4.678 -0.498 RESID 25 (S): C 176.600 176.600 173.465 3.135 RESID 25 (S): CA 61.000 61.000 58.241 2.759 RESID 25 (S): CB 63.700 63.700 62.230 1.470 RESID 26 (C): N 122.000 122.000 121.784 0.216 RESID 26 (C): HA 4.400 4.400 4.656 -0.256 RESID 26 (C): C 176.500 176.500 174.404 2.096 RESID 26 (C): CA 60.800 60.800 58.930 1.870 RESID 26 (C): CB 29.600 29.600 29.854 -0.254 RESID 27 (N): N 117.000 117.000 117.074 -0.074 RESID 27 (N): HA 4.820 4.820 4.306 0.514 RESID 27 (N): C 174.900 174.900 174.396 0.504 RESID 27 (N): CA 54.800 54.800 54.584 0.216 RESID 27 (N): CB 39.500 39.500 38.080 1.420 RESID 28 (Q): N 120.700 120.700 117.557 3.143 RESID 28 (Q): HA 4.360 4.360 4.321 0.039 RESID 28 (Q): C 174.600 174.600 175.163 -0.563 RESID 28 (Q): CA 57.100 57.100 56.145 0.955 RESID 28 (Q): CB 31.500 31.500 29.593 1.907 RESID 29 (W): N 119.600 119.600 121.086 -1.486 RESID 29 (W): HA 4.950 4.950 4.785 0.165 RESID 29 (W): C 175.400 175.400 175.718 -0.318 RESID 29 (W): CA 57.100 57.100 57.158 -0.058 RESID 29 (W): CB 30.500 30.500 30.804 -0.304 RESID 30 (F): N 119.600 119.600 121.502 -1.902 RESID 30 (F): HA 4.830 4.830 4.296 0.534 RESID 30 (F): C 176.600 176.600 174.242 2.358 RESID 30 (F): CA 56.400 56.400 55.736 0.664 RESID 30 (F): CB 43.000 43.000 43.097 -0.097 RESID 31 (H): N 123.600 123.600 119.295 4.305 RESID 31 (H): HA 4.230 4.230 4.424 -0.194 RESID 31 (H): C 177.400 177.400 176.364 1.036 RESID 31 (H): CA 57.100 57.100 55.418 1.682 RESID 31 (H): CB 29.800 29.800 29.631 0.169 RESID 32 (Q): N 124.100 124.100 122.060 2.040 RESID 32 (Q): HA 3.520 3.520 3.850 -0.330 RESID 32 (Q): C 179.100 179.100 178.082 1.018 RESID 32 (Q): CA 60.600 60.600 60.134 0.466 RESID 32 (Q): CB 26.900 26.900 28.644 -1.744 RESID 33 (V): N 112.800 112.800 113.825 -1.025 RESID 33 (V): HA 4.070 4.070 3.835 0.235 RESID 33 (V): C 178.200 178.200 176.729 1.471 RESID 33 (V): CA 64.400 64.400 65.320 -0.920 RESID 33 (V): CB 31.600 31.600 31.060 0.540 RESID 34 (C): N 120.900 120.900 116.501 4.399 RESID 34 (C): HA 4.080 4.080 4.491 -0.411 RESID 34 (C): C 177.100 177.100 175.499 1.601 RESID 34 (C): CA 62.500 62.500 60.864 1.637 RESID 34 (C): CB 29.500 29.500 26.208 3.292 RESID 35 (V): N 106.500 106.500 112.286 -5.786 RESID 35 (V): HA 4.560 4.560 4.191 0.369 RESID 35 (V): C 176.200 176.200 176.297 -0.097 RESID 35 (V): CA 60.100 60.100 60.326 -0.226 RESID 35 (V): CB 31.800 31.800 32.160 -0.360 RESID 36 (G): N 109.800 109.800 108.911 0.889 RESID 36 (G): C 174.600 174.600 174.323 0.277 RESID 36 (G): CA 46.900 46.900 45.879 1.021 RESID 37 (V): N 119.000 119.000 119.296 -0.296 RESID 37 (V): HA 4.330 4.330 4.177 0.153 RESID 37 (V): C 174.000 174.000 175.384 -1.384 RESID 37 (V): CA 60.800 60.800 60.749 0.051 RESID 37 (V): CB 34.200 34.200 34.990 -0.790 RESID 38 (S): N 122.000 122.000 122.946 -0.946 RESID 38 (S): HA 4.900 4.900 4.764 0.136 RESID 38 (S): C 174.100 174.100 174.388 -0.288 RESID 38 (S): CA 55.500 55.500 56.700 -1.200 RESID 38 (S): CB 63.800 63.800 63.574 0.226 RESID 39 (P): HA 4.360 4.360 4.557 -0.197 RESID 39 (P): C 179.300 179.300 178.523 0.777 RESID 39 (P): CA 65.600 65.600 65.349 0.251 RESID 39 (P): CB 31.900 31.900 31.982 -0.082 RESID 40 (E): N 116.600 116.600 118.417 -1.817 RESID 40 (E): HA 4.160 4.160 4.182 -0.022 RESID 40 (E): C 178.500 178.500 179.052 -0.552 RESID 40 (E): CA 59.100 59.100 58.914 0.186 RESID 40 (E): CB 29.200 29.200 29.107 0.093 RESID 41 (M): N 119.300 119.300 119.620 -0.320 RESID 41 (M): HA 4.260 4.260 4.144 0.116 RESID 41 (M): C 178.200 178.200 177.346 0.854 RESID 41 (M): CA 57.300 57.300 58.486 -1.186 RESID 41 (M): CB 33.400 33.400 32.485 0.915 RESID 42 (A): N 121.900 121.900 119.923 1.977 RESID 42 (A): HA 4.140 4.140 4.263 -0.123 RESID 42 (A): C 179.100 179.100 178.796 0.304 RESID 42 (A): CA 54.400 54.400 54.351 0.049 RESID 42 (A): CB 18.600 18.600 18.338 0.262 RESID 43 (E): N 115.100 115.100 117.657 -2.557 RESID 43 (E): HA 4.330 4.330 4.180 0.150 RESID 43 (E): C 177.600 177.600 178.490 -0.890 RESID 43 (E): CA 57.500 57.500 58.696 -1.196 RESID 43 (E): CB 30.200 30.200 29.947 0.253 RESID 44 (K): N 117.600 117.600 117.351 0.249 RESID 44 (K): HA 4.330 4.330 4.337 -0.007 RESID 44 (K): C 176.200 176.200 176.595 -0.395 RESID 44 (K): CA 57.500 57.500 57.021 0.479 RESID 44 (K): CB 34.400 34.400 33.239 1.161 RESID 45 (E): N 118.200 118.200 118.825 -0.625 RESID 45 (E): HA 4.630 4.630 4.601 0.029 RESID 45 (E): C 175.400 175.400 174.208 1.192 RESID 45 (E): CA 54.900 54.900 54.885 0.015 RESID 45 (E): CB 32.020 32.020 32.477 -0.457 RESID 46 (D): N 121.600 121.600 119.690 1.910 RESID 46 (D): HA 4.780 4.780 4.712 0.068 RESID 46 (D): C 175.900 175.900 175.713 0.187 RESID 46 (D): CA 54.200 54.200 54.262 -0.062 RESID 46 (D): CB 41.000 41.000 41.753 -0.753 RESID 47 (Y): N 124.600 124.600 125.841 -1.241 RESID 47 (Y): HA 4.550 4.550 4.416 0.134 RESID 47 (Y): C 172.200 172.200 173.942 -1.742 RESID 47 (Y): CA 58.000 58.000 57.875 0.125 RESID 47 (Y): CB 39.800 39.800 37.433 2.367 RESID 48 (I): N 128.000 128.000 126.566 1.434 RESID 48 (I): HA 4.470 4.470 3.968 0.502 RESID 48 (I): C 174.800 174.800 175.493 -0.693 RESID 48 (I): CA 58.600 58.600 60.414 -1.814 RESID 48 (I): CB 38.300 38.300 36.698 1.602 RESID 49 (C): N 130.100 130.100 124.170 5.930 RESID 49 (C): HA 4.160 4.160 4.283 -0.123 RESID 49 (C): C 176.400 176.400 176.303 0.097 RESID 49 (C): CA 58.500 58.500 56.568 1.932 RESID 49 (C): CB 31.800 31.800 29.003 2.797 RESID 50 (V): N 116.100 116.100 121.085 -4.985 RESID 50 (V): HA 3.800 3.800 3.654 0.146 RESID 50 (V): C 177.900 177.900 177.904 -0.004 RESID 50 (V): CA 65.300 65.300 66.580 -1.280 RESID 50 (V): CB 31.800 31.800 31.700 0.100 RESID 51 (R): N 121.800 121.800 118.850 2.950 RESID 51 (R): HA 4.240 4.240 3.991 0.249 RESID 51 (R): C 178.900 178.900 178.271 0.629 RESID 51 (R): CA 59.000 59.000 59.090 -0.090 RESID 51 (R): CB 30.300 30.300 29.541 0.759 RESID 52 (C): N 123.700 123.700 118.849 4.851 RESID 52 (C): HA 4.020 4.020 4.458 -0.438 RESID 52 (C): C 176.500 176.500 177.252 -0.752 RESID 52 (C): CA 63.400 63.400 62.108 1.292 RESID 52 (C): CB 30.100 30.100 26.075 4.025 RESID 53 (T): N 115.800 115.800 114.750 1.050 RESID 53 (T): HA 3.860 3.860 3.960 -0.100 RESID 53 (T): C 174.900 174.900 176.441 -1.541 RESID 53 (T): CA 65.200 65.200 66.160 -0.960 RESID 53 (T): CB 69.400 69.400 68.790 0.610 RESID 54 (V): N 120.900 120.900 121.059 -0.159 RESID 54 (V): HA 4.020 4.020 3.780 0.240 RESID 54 (V): C 176.600 176.600 177.325 -0.725 RESID 54 (V): CA 63.200 63.200 65.431 -2.231 RESID 54 (V): CB 32.400 32.400 31.839 0.561 RESID 55 (K): N 123.100 123.100 118.477 4.623 RESID 55 (K): HA 4.210 4.210 4.042 0.168 RESID 55 (K): C 176.700 176.700 176.414 0.286 RESID 55 (K): CA 57.200 57.200 57.762 -0.562 RESID 55 (K): CB 33.100 33.100 32.877 0.223 RESID 56 (D): N 119.600 119.600 116.731 2.869 RESID 56 (D): HA 4.580 4.580 4.305 0.275 RESID 56 (D): C 175.600 175.600 174.727 0.873 RESID 56 (D): CA 54.300 54.300 54.846 -0.546 RESID 56 (D): CB 40.800 40.800 40.259 0.541 RESID 57 (A): N 124.700 124.700 117.931 6.769 RESID 57 (A): HA 4.540 4.540 4.028 0.512 RESID 57 (A): CA 51.100 51.100 52.362 -1.262 RESID 57 (A): CB 18.200 18.200 18.054 0.146 RESID 58 (P): HA 4.450 4.450 4.269 0.181 RESID 58 (P): C 177.100 177.100 177.020 0.080 RESID 58 (P): CA 63.500 63.500 63.771 -0.271 RESID 58 (P): CB 31.900 31.900 32.320 -0.420 RESID 59 (S): N 115.500 115.500 114.215 1.285 RESID 59 (S): HA 4.430 4.430 4.577 -0.147 RESID 59 (S): C 174.500 174.500 174.690 -0.190 RESID 59 (S): CA 58.300 58.300 56.238 2.062 RESID 59 (S): CB 63.700 63.700 62.846 0.854 RESID 60 (R): N 123.600 123.600 126.521 -2.921 RESID 60 (R): HA 4.390 4.390 4.155 0.235 RESID 60 (R): C 175.300 175.300 175.950 -0.650 RESID 60 (R): CA 55.900 55.900 57.731 -1.831 RESID 60 (R): CB 30.800 30.800 30.677 0.123 N HA C CA CB H RESID 3 (M): -0.559 0.777 0.286 0.484 1.264 ----- RESID 4 (C): 11.128 1.115 ----- 0.729 5.388 ----- RESID 5 (P): ----- 0.337 1.083 -0.425 -1.186 ----- RESID 6 (A): -0.528 -0.198 0.653 2.808 -1.569 ----- RESID 7 (V): 4.530 -0.357 2.228 4.647 2.174 ----- RESID 8 (S): -3.913 0.377 -1.442 -2.537 0.043 ----- RESID 9 (C): 0.559 0.777 1.704 0.053 4.381 ----- RESID 10 (L): 8.031 -0.147 -0.053 0.583 -1.305 ----- RESID 11 (Q): -1.386 -0.741 ----- 1.585 -0.438 ----- RESID 12 (P): ----- -0.324 0.334 0.158 -1.026 ----- RESID 13 (E): -0.427 -0.183 0.905 -0.558 2.463 ----- RESID 14 (G): -0.931 ----- 0.859 -0.157 ----- ----- RESID 15 (D): 0.654 0.059 -0.324 1.138 -0.015 ----- RESID 16 (E): 0.689 0.108 -1.131 -0.394 -0.081 ----- RESID 17 (V): 1.366 -0.221 -0.301 0.416 2.571 ----- RESID 18 (D): -1.174 0.291 1.327 -0.335 -0.924 ----- RESID 19 (W): 3.270 0.395 -0.088 1.432 2.938 ----- RESID 20 (V): -2.097 0.341 -4.015 0.752 -0.111 ----- RESID 21 (Q): 4.257 0.480 0.710 -2.522 -1.296 ----- RESID 22 (C): 2.363 -0.725 0.391 3.981 5.937 ----- RESID 23 (D): 4.905 0.503 -1.388 -2.924 0.617 ----- RESID 24 (G): 9.426 ----- -1.387 -3.406 ----- ----- RESID 25 (S): 2.971 -0.498 3.135 2.759 1.470 ----- RESID 26 (C): 0.216 -0.256 2.096 1.870 -0.254 ----- RESID 27 (N): -0.074 0.514 0.504 0.216 1.420 ----- RESID 28 (Q): 3.143 0.039 -0.563 0.955 1.907 ----- RESID 29 (W): -1.486 0.165 -0.318 -0.058 -0.304 ----- RESID 30 (F): -1.902 0.534 2.358 0.664 -0.097 ----- RESID 31 (H): 4.305 -0.194 1.036 1.682 0.169 ----- RESID 32 (Q): 2.040 -0.330 1.018 0.466 -1.744 ----- RESID 33 (V): -1.025 0.235 1.471 -0.920 0.540 ----- RESID 34 (C): 4.399 -0.411 1.601 1.637 3.292 ----- RESID 35 (V): -5.786 0.369 -0.097 -0.226 -0.360 ----- RESID 36 (G): 0.889 ----- 0.277 1.021 ----- ----- RESID 37 (V): -0.296 0.153 -1.384 0.051 -0.790 ----- RESID 38 (S): -0.946 0.136 -0.288 -1.200 0.226 ----- RESID 39 (P): ----- -0.197 0.777 0.251 -0.082 ----- RESID 40 (E): -1.817 -0.022 -0.552 0.186 0.093 ----- RESID 41 (M): -0.320 0.116 0.854 -1.186 0.915 ----- RESID 42 (A): 1.977 -0.123 0.304 0.049 0.262 ----- RESID 43 (E): -2.557 0.150 -0.890 -1.196 0.253 ----- RESID 44 (K): 0.249 -0.007 -0.395 0.479 1.161 ----- RESID 45 (E): -0.625 0.029 1.192 0.015 -0.457 ----- RESID 46 (D): 1.910 0.068 0.187 -0.062 -0.753 ----- RESID 47 (Y): -1.241 0.134 -1.742 0.125 2.367 ----- RESID 48 (I): 1.434 0.502 -0.693 -1.814 1.602 ----- RESID 49 (C): 5.930 -0.123 0.097 1.932 2.797 ----- RESID 50 (V): -4.985 0.146 -0.004 -1.280 0.100 ----- RESID 51 (R): 2.950 0.249 0.629 -0.090 0.759 ----- RESID 52 (C): 4.851 -0.438 -0.752 1.292 4.025 ----- RESID 53 (T): 1.050 -0.100 -1.541 -0.960 0.610 ----- RESID 54 (V): -0.159 0.240 -0.725 -2.231 0.561 ----- RESID 55 (K): 4.623 0.168 0.286 -0.562 0.223 ----- RESID 56 (D): 2.869 0.275 0.873 -0.546 0.541 ----- RESID 57 (A): 6.769 0.512 ----- -1.262 0.146 ----- RESID 58 (P): ----- 0.181 0.080 -0.271 -0.420 ----- RESID 59 (S): 1.285 -0.147 -0.190 2.062 0.854 ----- RESID 60 (R): -2.921 0.235 -0.650 -1.831 0.123 ----- DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 54 Average Difference: -1.257 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 59 Average Difference: -0.091 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 56 Average Difference: -0.145 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 59 Average Difference: -0.136 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 56 Average Difference: -0.729 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.663 0.157 RESID 2 (H): C 174.000 174.000 174.259 -0.259 RESID 2 (H): CA 55.800 55.800 56.617 -0.817 RESID 2 (H): CB 30.400 30.400 28.932 1.468 RESID 3 (M): N 121.100 121.100 123.884 -2.784 RESID 3 (M): HA 5.220 5.220 4.660 0.560 RESID 3 (M): C 176.100 176.100 174.696 1.404 RESID 3 (M): CA 55.800 55.800 54.640 1.160 RESID 3 (M): CB 34.500 34.500 34.631 -0.131 RESID 4 (C): N 129.800 129.800 119.570 10.230 RESID 4 (C): HA 5.230 5.230 4.215 1.015 RESID 4 (C): CA 57.000 57.000 56.764 0.236 RESID 4 (C): CB 30.200 30.200 24.979 5.221 RESID 5 (P): HA 4.780 4.780 4.306 0.474 RESID 5 (P): C 176.800 176.800 175.803 0.997 RESID 5 (P): CA 63.300 63.300 64.389 -1.089 RESID 5 (P): CB 30.100 30.100 31.133 -1.033 RESID 6 (A): N 125.200 125.200 123.372 1.828 RESID 6 (A): HA 4.480 4.480 4.816 -0.336 RESID 6 (A): C 176.800 176.800 177.420 -0.620 RESID 6 (A): CA 53.300 53.300 50.270 3.030 RESID 6 (A): CB 20.200 20.200 21.181 -0.981 RESID 7 (V): N 121.500 121.500 118.474 3.026 RESID 7 (V): HA 3.730 3.730 3.809 -0.079 RESID 7 (V): C 177.600 177.600 177.110 0.490 RESID 7 (V): CA 66.300 66.300 65.367 0.934 RESID 7 (V): CB 31.300 31.300 32.250 -0.950 RESID 8 (S): N 113.200 113.200 112.538 0.662 RESID 8 (S): HA 4.550 4.550 4.420 0.130 RESID 8 (S): C 172.900 172.900 173.897 -0.997 RESID 8 (S): CA 56.700 56.700 57.937 -1.237 RESID 8 (S): CB 63.300 63.300 64.203 -0.903 RESID 9 (C): N 126.000 126.000 120.362 5.638 RESID 9 (C): HA 5.260 5.260 4.255 1.005 RESID 9 (C): C 177.300 177.300 173.740 3.560 RESID 9 (C): CA 58.200 58.200 58.210 -0.010 RESID 9 (C): CB 29.600 29.600 25.975 3.625 RESID 10 (L): N 135.700 135.700 128.769 6.931 RESID 10 (L): HA 4.180 4.180 4.225 -0.045 RESID 10 (L): C 176.300 176.300 176.403 -0.103 RESID 10 (L): CA 55.900 55.900 55.337 0.563 RESID 10 (L): CB 41.500 41.500 42.746 -1.246 RESID 11 (Q): N 120.100 120.100 120.836 -0.736 RESID 11 (Q): HA 3.870 3.870 4.568 -0.698 RESID 11 (Q): CA 55.400 55.400 53.852 1.548 RESID 11 (Q): CB 28.100 28.100 28.608 -0.508 RESID 12 (P): HA 4.230 4.230 4.590 -0.360 RESID 12 (P): C 176.700 176.700 176.281 0.419 RESID 12 (P): CA 62.700 62.700 62.338 0.362 RESID 12 (P): CB 31.300 31.300 32.444 -1.144 RESID 13 (E): N 120.800 120.800 119.645 1.155 RESID 13 (E): HA 4.340 4.340 4.311 0.029 RESID 13 (E): C 176.700 176.700 176.618 0.082 RESID 13 (E): CA 55.600 55.600 55.960 -0.360 RESID 13 (E): CB 32.100 32.100 28.529 3.571 RESID 14 (G): N 109.000 109.000 112.361 -3.361 RESID 14 (G): C 174.100 174.100 173.402 0.698 RESID 14 (G): CA 44.800 44.800 45.519 -0.719 RESID 15 (D): N 118.800 118.800 124.137 -5.337 RESID 15 (D): HA 4.680 4.680 4.590 0.090 RESID 15 (D): C 177.000 177.000 176.995 0.005 RESID 15 (D): CA 55.500 55.500 55.000 0.500 RESID 15 (D): CB 41.400 41.400 41.678 -0.278 RESID 16 (E): N 120.100 120.100 120.525 -0.425 RESID 16 (E): HA 4.560 4.560 4.531 0.029 RESID 16 (E): C 175.400 175.400 176.422 -1.022 RESID 16 (E): CA 55.600 55.600 56.167 -0.567 RESID 16 (E): CB 29.200 29.200 30.382 -1.182 RESID 17 (V): N 120.100 120.100 121.230 -1.130 RESID 17 (V): HA 3.960 3.960 4.096 -0.136 RESID 17 (V): C 174.500 174.500 176.085 -1.585 RESID 17 (V): CA 61.600 61.600 62.388 -0.788 RESID 17 (V): CB 33.200 33.200 32.351 0.849 RESID 18 (D): N 122.700 122.700 127.854 -5.154 RESID 18 (D): HA 5.130 5.130 4.747 0.383 RESID 18 (D): C 176.900 176.900 175.949 0.951 RESID 18 (D): CA 54.200 54.200 55.495 -1.295 RESID 18 (D): CB 42.500 42.500 41.841 0.659 RESID 19 (W): N 124.200 124.200 122.623 1.577 RESID 19 (W): HA 5.640 5.640 5.555 0.085 RESID 19 (W): C 176.200 176.200 175.443 0.757 RESID 19 (W): CA 57.300 57.300 56.203 1.097 RESID 19 (W): CB 34.100 34.100 33.481 0.619 RESID 20 (V): N 121.500 121.500 119.127 2.373 RESID 20 (V): HA 4.800 4.800 4.265 0.535 RESID 20 (V): C 170.800 170.800 172.909 -2.109 RESID 20 (V): CA 60.600 60.600 60.333 0.267 RESID 20 (V): CB 35.300 35.300 36.290 -0.990 RESID 21 (Q): N 131.300 131.300 127.452 3.848 RESID 21 (Q): HA 4.480 4.480 3.761 0.719 RESID 21 (Q): C 175.300 175.300 174.348 0.952 RESID 21 (Q): CA 53.600 53.600 54.811 -1.211 RESID 21 (Q): CB 28.300 28.300 28.384 -0.084 RESID 22 (C): N 127.400 127.400 129.422 -2.022 RESID 22 (C): HA 4.500 4.500 4.422 0.078 RESID 22 (C): C 176.100 176.100 174.463 1.637 RESID 22 (C): CA 60.600 60.600 58.173 2.427 RESID 22 (C): CB 31.300 31.300 25.634 5.666 RESID 23 (D): N 129.200 129.200 126.559 2.641 RESID 23 (D): HA 4.810 4.810 4.493 0.317 RESID 23 (D): C 176.700 176.700 176.759 -0.059 RESID 23 (D): CA 55.300 55.300 55.264 0.036 RESID 23 (D): CB 41.300 41.300 41.228 0.072 RESID 24 (G): N 116.300 116.300 106.660 9.640 RESID 24 (G): C 173.700 173.700 175.032 -1.332 RESID 24 (G): CA 43.700 43.700 44.764 -1.064 RESID 25 (S): N 116.500 116.500 115.801 0.699 RESID 25 (S): HA 4.180 4.180 4.519 -0.339 RESID 25 (S): C 176.600 176.600 174.098 2.502 RESID 25 (S): CA 61.000 61.000 57.861 3.139 RESID 25 (S): CB 63.700 63.700 61.759 1.941 RESID 26 (C): N 122.000 122.000 118.407 3.593 RESID 26 (C): HA 4.400 4.400 4.586 -0.186 RESID 26 (C): C 176.500 176.500 173.945 2.555 RESID 26 (C): CA 60.800 60.800 59.632 1.169 RESID 26 (C): CB 29.600 29.600 28.489 1.111 RESID 27 (N): N 117.000 117.000 117.231 -0.231 RESID 27 (N): HA 4.820 4.820 4.498 0.322 RESID 27 (N): C 174.900 174.900 174.631 0.269 RESID 27 (N): CA 54.800 54.800 54.849 -0.049 RESID 27 (N): CB 39.500 39.500 36.567 2.933 RESID 28 (Q): N 120.700 120.700 118.294 2.406 RESID 28 (Q): HA 4.360 4.360 4.333 0.027 RESID 28 (Q): C 174.600 174.600 175.812 -1.212 RESID 28 (Q): CA 57.100 57.100 55.858 1.242 RESID 28 (Q): CB 31.500 31.500 29.978 1.522 RESID 29 (W): N 119.600 119.600 120.694 -1.094 RESID 29 (W): HA 4.950 4.950 5.203 -0.253 RESID 29 (W): C 175.400 175.400 176.279 -0.879 RESID 29 (W): CA 57.100 57.100 56.900 0.200 RESID 29 (W): CB 30.500 30.500 30.656 -0.156 RESID 30 (F): N 119.600 119.600 119.608 -0.008 RESID 30 (F): HA 4.830 4.830 4.221 0.609 RESID 30 (F): C 176.600 176.600 174.073 2.527 RESID 30 (F): CA 56.400 56.400 55.195 1.205 RESID 30 (F): CB 43.000 43.000 43.175 -0.175 RESID 31 (H): N 123.600 123.600 117.734 5.866 RESID 31 (H): HA 4.230 4.230 4.293 -0.063 RESID 31 (H): C 177.400 177.400 176.252 1.148 RESID 31 (H): CA 57.100 57.100 55.696 1.405 RESID 31 (H): CB 29.800 29.800 29.943 -0.143 RESID 32 (Q): N 124.100 124.100 121.387 2.713 RESID 32 (Q): HA 3.520 3.520 4.053 -0.533 RESID 32 (Q): C 179.100 179.100 178.166 0.934 RESID 32 (Q): CA 60.600 60.600 59.456 1.144 RESID 32 (Q): CB 26.900 26.900 28.956 -2.056 RESID 33 (V): N 112.800 112.800 112.573 0.227 RESID 33 (V): HA 4.070 4.070 3.786 0.284 RESID 33 (V): C 178.200 178.200 176.425 1.775 RESID 33 (V): CA 64.400 64.400 64.613 -0.213 RESID 33 (V): CB 31.600 31.600 31.567 0.033 RESID 34 (C): N 120.900 120.900 117.092 3.808 RESID 34 (C): HA 4.080 4.080 4.243 -0.163 RESID 34 (C): C 177.100 177.100 176.381 0.719 RESID 34 (C): CA 62.500 62.500 61.166 1.335 RESID 34 (C): CB 29.500 29.500 26.484 3.016 RESID 35 (V): N 106.500 106.500 113.614 -7.114 RESID 35 (V): HA 4.560 4.560 4.063 0.497 RESID 35 (V): C 176.200 176.200 176.746 -0.546 RESID 35 (V): CA 60.100 60.100 62.679 -2.579 RESID 35 (V): CB 31.800 31.800 32.152 -0.352 RESID 36 (G): N 109.800 109.800 109.130 0.670 RESID 36 (G): C 174.600 174.600 174.799 -0.199 RESID 36 (G): CA 46.900 46.900 45.772 1.128 RESID 37 (V): N 119.000 119.000 120.491 -1.491 RESID 37 (V): HA 4.330 4.330 4.027 0.303 RESID 37 (V): C 174.000 174.000 175.888 -1.888 RESID 37 (V): CA 60.800 60.800 62.484 -1.684 RESID 37 (V): CB 34.200 34.200 32.833 1.367 RESID 38 (S): N 122.000 122.000 123.029 -1.029 RESID 38 (S): HA 4.900 4.900 4.556 0.344 RESID 38 (S): C 174.100 174.100 174.361 -0.261 RESID 38 (S): CA 55.500 55.500 57.350 -1.850 RESID 38 (S): CB 63.800 63.800 63.281 0.520 RESID 39 (P): HA 4.360 4.360 4.255 0.105 RESID 39 (P): C 179.300 179.300 179.057 0.243 RESID 39 (P): CA 65.600 65.600 66.002 -0.402 RESID 39 (P): CB 31.900 31.900 31.970 -0.070 RESID 40 (E): N 116.600 116.600 118.338 -1.738 RESID 40 (E): HA 4.160 4.160 4.127 0.033 RESID 40 (E): C 178.500 178.500 178.798 -0.298 RESID 40 (E): CA 59.100 59.100 59.778 -0.678 RESID 40 (E): CB 29.200 29.200 29.382 -0.182 RESID 41 (M): N 119.300 119.300 116.689 2.611 RESID 41 (M): HA 4.260 4.260 4.202 0.058 RESID 41 (M): C 178.200 178.200 178.871 -0.671 RESID 41 (M): CA 57.300 57.300 57.771 -0.471 RESID 41 (M): CB 33.400 33.400 31.506 1.894 RESID 42 (A): N 121.900 121.900 120.986 0.914 RESID 42 (A): HA 4.140 4.140 4.281 -0.141 RESID 42 (A): C 179.100 179.100 178.583 0.517 RESID 42 (A): CA 54.400 54.400 54.789 -0.389 RESID 42 (A): CB 18.600 18.600 18.585 0.015 RESID 43 (E): N 115.100 115.100 116.307 -1.207 RESID 43 (E): HA 4.330 4.330 4.250 0.080 RESID 43 (E): C 177.600 177.600 177.887 -0.287 RESID 43 (E): CA 57.500 57.500 58.413 -0.913 RESID 43 (E): CB 30.200 30.200 30.293 -0.093 RESID 44 (K): N 117.600 117.600 116.362 1.238 RESID 44 (K): HA 4.330 4.330 4.480 -0.150 RESID 44 (K): C 176.200 176.200 176.779 -0.579 RESID 44 (K): CA 57.500 57.500 56.906 0.594 RESID 44 (K): CB 34.400 34.400 34.366 0.034 RESID 45 (E): N 118.200 118.200 118.538 -0.338 RESID 45 (E): HA 4.630 4.630 4.397 0.233 RESID 45 (E): C 175.400 175.400 175.090 0.310 RESID 45 (E): CA 54.900 54.900 55.055 -0.155 RESID 45 (E): CB 32.020 32.020 31.075 0.945 RESID 46 (D): N 121.600 121.600 121.343 0.257 RESID 46 (D): HA 4.780 4.780 4.108 0.672 RESID 46 (D): C 175.900 175.900 175.318 0.582 RESID 46 (D): CA 54.200 54.200 54.536 -0.336 RESID 46 (D): CB 41.000 41.000 41.429 -0.429 RESID 47 (Y): N 124.600 124.600 115.606 8.994 RESID 47 (Y): HA 4.550 4.550 4.713 -0.163 RESID 47 (Y): C 172.200 172.200 174.341 -2.141 RESID 47 (Y): CA 58.000 58.000 54.370 3.630 RESID 47 (Y): CB 39.800 39.800 38.272 1.528 RESID 48 (I): N 128.000 128.000 124.035 3.965 RESID 48 (I): HA 4.470 4.470 4.087 0.383 RESID 48 (I): C 174.800 174.800 176.861 -2.061 RESID 48 (I): CA 58.600 58.600 61.375 -2.775 RESID 48 (I): CB 38.300 38.300 37.416 0.884 RESID 49 (C): N 130.100 130.100 125.111 4.989 RESID 49 (C): HA 4.160 4.160 4.503 -0.343 RESID 49 (C): C 176.400 176.400 176.256 0.144 RESID 49 (C): CA 58.500 58.500 56.600 1.900 RESID 49 (C): CB 31.800 31.800 28.889 2.911 RESID 50 (V): N 116.100 116.100 117.258 -1.158 RESID 50 (V): HA 3.800 3.800 3.687 0.113 RESID 50 (V): C 177.900 177.900 177.540 0.360 RESID 50 (V): CA 65.300 65.300 65.786 -0.486 RESID 50 (V): CB 31.800 31.800 31.649 0.151 RESID 51 (R): N 121.800 121.800 119.483 2.317 RESID 51 (R): HA 4.240 4.240 4.060 0.180 RESID 51 (R): C 178.900 178.900 178.198 0.702 RESID 51 (R): CA 59.000 59.000 58.718 0.282 RESID 51 (R): CB 30.300 30.300 29.428 0.872 RESID 52 (C): N 123.700 123.700 118.120 5.580 RESID 52 (C): HA 4.020 4.020 4.404 -0.384 RESID 52 (C): C 176.500 176.500 177.569 -1.069 RESID 52 (C): CA 63.400 63.400 62.380 1.020 RESID 52 (C): CB 30.100 30.100 26.353 3.747 RESID 53 (T): N 115.800 115.800 115.275 0.525 RESID 53 (T): HA 3.860 3.860 3.949 -0.089 RESID 53 (T): C 174.900 174.900 176.502 -1.602 RESID 53 (T): CA 65.200 65.200 66.314 -1.114 RESID 53 (T): CB 69.400 69.400 68.530 0.870 RESID 54 (V): N 120.900 120.900 120.991 -0.091 RESID 54 (V): HA 4.020 4.020 3.669 0.351 RESID 54 (V): C 176.600 176.600 177.278 -0.678 RESID 54 (V): CA 63.200 63.200 65.713 -2.513 RESID 54 (V): CB 32.400 32.400 31.645 0.755 RESID 55 (K): N 123.100 123.100 120.457 2.643 RESID 55 (K): HA 4.210 4.210 4.083 0.127 RESID 55 (K): C 176.700 176.700 178.215 -1.515 RESID 55 (K): CA 57.200 57.200 58.699 -1.499 RESID 55 (K): CB 33.100 33.100 32.081 1.020 RESID 56 (D): N 119.600 119.600 118.484 1.116 RESID 56 (D): HA 4.580 4.580 4.540 0.040 RESID 56 (D): C 175.600 175.600 176.164 -0.564 RESID 56 (D): CA 54.300 54.300 56.134 -1.834 RESID 56 (D): CB 40.800 40.800 41.460 -0.660 RESID 57 (A): N 124.700 124.700 120.924 3.776 RESID 57 (A): HA 4.540 4.540 4.716 -0.176 RESID 57 (A): CA 51.100 51.100 50.072 1.028 RESID 57 (A): CB 18.200 18.200 19.464 -1.264 RESID 58 (P): HA 4.450 4.450 4.790 -0.340 RESID 58 (P): C 177.100 177.100 177.107 -0.007 RESID 58 (P): CA 63.500 63.500 62.565 0.935 RESID 58 (P): CB 31.900 31.900 30.606 1.294 RESID 59 (S): N 115.500 115.500 118.836 -3.336 RESID 59 (S): HA 4.430 4.430 4.147 0.282 RESID 59 (S): C 174.500 174.500 174.616 -0.116 RESID 59 (S): CA 58.300 58.300 60.001 -1.701 RESID 59 (S): CB 63.700 63.700 63.424 0.276 RESID 60 (R): N 123.600 123.600 121.131 2.469 RESID 60 (R): HA 4.390 4.390 4.531 -0.141 RESID 60 (R): C 175.300 175.300 174.998 0.302 RESID 60 (R): CA 55.900 55.900 55.133 0.767 RESID 60 (R): CB 30.800 30.800 32.282 -1.482 N HA C CA CB H RESID 3 (M): -2.784 0.560 1.404 1.160 -0.131 ----- RESID 4 (C): 10.230 1.015 ----- 0.236 5.221 ----- RESID 5 (P): ----- 0.474 0.997 -1.089 -1.033 ----- RESID 6 (A): 1.828 -0.336 -0.620 3.030 -0.981 ----- RESID 7 (V): 3.026 -0.079 0.490 0.934 -0.950 ----- RESID 8 (S): 0.662 0.130 -0.997 -1.237 -0.903 ----- RESID 9 (C): 5.638 1.005 3.560 -0.010 3.625 ----- RESID 10 (L): 6.931 -0.045 -0.103 0.563 -1.246 ----- RESID 11 (Q): -0.736 -0.698 ----- 1.548 -0.508 ----- RESID 12 (P): ----- -0.360 0.419 0.362 -1.144 ----- RESID 13 (E): 1.155 0.029 0.082 -0.360 3.571 ----- RESID 14 (G): -3.361 ----- 0.698 -0.719 ----- ----- RESID 15 (D): -5.337 0.090 0.005 0.500 -0.278 ----- RESID 16 (E): -0.425 0.029 -1.022 -0.567 -1.182 ----- RESID 17 (V): -1.130 -0.136 -1.585 -0.788 0.849 ----- RESID 18 (D): -5.154 0.383 0.951 -1.295 0.659 ----- RESID 19 (W): 1.577 0.085 0.757 1.097 0.619 ----- RESID 20 (V): 2.373 0.535 -2.109 0.267 -0.990 ----- RESID 21 (Q): 3.848 0.719 0.952 -1.211 -0.084 ----- RESID 22 (C): -2.022 0.078 1.637 2.427 5.666 ----- RESID 23 (D): 2.641 0.317 -0.059 0.036 0.072 ----- RESID 24 (G): 9.640 ----- -1.332 -1.064 ----- ----- RESID 25 (S): 0.699 -0.339 2.502 3.139 1.941 ----- RESID 26 (C): 3.593 -0.186 2.555 1.169 1.111 ----- RESID 27 (N): -0.231 0.322 0.269 -0.049 2.933 ----- RESID 28 (Q): 2.406 0.027 -1.212 1.242 1.522 ----- RESID 29 (W): -1.094 -0.253 -0.879 0.200 -0.156 ----- RESID 30 (F): -0.008 0.609 2.527 1.205 -0.175 ----- RESID 31 (H): 5.866 -0.063 1.148 1.405 -0.143 ----- RESID 32 (Q): 2.713 -0.533 0.934 1.144 -2.056 ----- RESID 33 (V): 0.227 0.284 1.775 -0.213 0.033 ----- RESID 34 (C): 3.808 -0.163 0.719 1.335 3.016 ----- RESID 35 (V): -7.114 0.497 -0.546 -2.579 -0.352 ----- RESID 36 (G): 0.670 ----- -0.199 1.128 ----- ----- RESID 37 (V): -1.491 0.303 -1.888 -1.684 1.367 ----- RESID 38 (S): -1.029 0.344 -0.261 -1.850 0.520 ----- RESID 39 (P): ----- 0.105 0.243 -0.402 -0.070 ----- RESID 40 (E): -1.738 0.033 -0.298 -0.678 -0.182 ----- RESID 41 (M): 2.611 0.058 -0.671 -0.471 1.894 ----- RESID 42 (A): 0.914 -0.141 0.517 -0.389 0.015 ----- RESID 43 (E): -1.207 0.080 -0.287 -0.913 -0.093 ----- RESID 44 (K): 1.238 -0.150 -0.579 0.594 0.034 ----- RESID 45 (E): -0.338 0.233 0.310 -0.155 0.945 ----- RESID 46 (D): 0.257 0.672 0.582 -0.336 -0.429 ----- RESID 47 (Y): 8.994 -0.163 -2.141 3.630 1.528 ----- RESID 48 (I): 3.965 0.383 -2.061 -2.775 0.884 ----- RESID 49 (C): 4.989 -0.343 0.144 1.900 2.911 ----- RESID 50 (V): -1.158 0.113 0.360 -0.486 0.151 ----- RESID 51 (R): 2.317 0.180 0.702 0.282 0.872 ----- RESID 52 (C): 5.580 -0.384 -1.069 1.020 3.747 ----- RESID 53 (T): 0.525 -0.089 -1.602 -1.114 0.870 ----- RESID 54 (V): -0.091 0.351 -0.678 -2.513 0.755 ----- RESID 55 (K): 2.643 0.127 -1.515 -1.499 1.020 ----- RESID 56 (D): 1.116 0.040 -0.564 -1.834 -0.660 ----- RESID 57 (A): 3.776 -0.176 ----- 1.028 -1.264 ----- RESID 58 (P): ----- -0.340 -0.007 0.935 1.294 ----- RESID 59 (S): -3.336 0.282 -0.116 -1.701 0.276 ----- RESID 60 (R): 2.469 -0.141 0.302 0.767 -1.482 ----- DATA CS_STAT_INFO N RMS: 3.717 ppm Count: 54 Average Difference: -1.317 +/- 3.508 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 59 Average Difference: -0.096 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 56 Average Difference: -0.051 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 59 Average Difference: -0.059 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 56 Average Difference: -0.623 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.293 0.527 RESID 2 (H): C 174.000 174.000 173.642 0.358 RESID 2 (H): CA 55.800 55.800 56.263 -0.463 RESID 2 (H): CB 30.400 30.400 30.277 0.123 RESID 3 (M): N 121.100 121.100 118.877 2.223 RESID 3 (M): HA 5.220 5.220 4.779 0.441 RESID 3 (M): C 176.100 176.100 175.984 0.116 RESID 3 (M): CA 55.800 55.800 54.858 0.942 RESID 3 (M): CB 34.500 34.500 34.050 0.450 RESID 4 (C): N 129.800 129.800 118.513 11.287 RESID 4 (C): HA 5.230 5.230 4.968 0.262 RESID 4 (C): CA 57.000 57.000 56.555 0.445 RESID 4 (C): CB 30.200 30.200 28.144 2.056 RESID 5 (P): HA 4.780 4.780 4.395 0.385 RESID 5 (P): C 176.800 176.800 175.582 1.218 RESID 5 (P): CA 63.300 63.300 63.139 0.161 RESID 5 (P): CB 30.100 30.100 29.967 0.133 RESID 6 (A): N 125.200 125.200 125.601 -0.401 RESID 6 (A): HA 4.480 4.480 4.479 0.001 RESID 6 (A): C 176.800 176.800 177.196 -0.396 RESID 6 (A): CA 53.300 53.300 51.743 1.556 RESID 6 (A): CB 20.200 20.200 18.902 1.298 RESID 7 (V): N 121.500 121.500 119.819 1.681 RESID 7 (V): HA 3.730 3.730 3.495 0.235 RESID 7 (V): C 177.600 177.600 176.386 1.214 RESID 7 (V): CA 66.300 66.300 64.896 1.404 RESID 7 (V): CB 31.300 31.300 31.214 0.086 RESID 8 (S): N 113.200 113.200 113.639 -0.439 RESID 8 (S): HA 4.550 4.550 4.530 0.020 RESID 8 (S): C 172.900 172.900 172.709 0.191 RESID 8 (S): CA 56.700 56.700 58.173 -1.473 RESID 8 (S): CB 63.300 63.300 64.919 -1.619 RESID 9 (C): N 126.000 126.000 117.263 8.737 RESID 9 (C): HA 5.260 5.260 4.553 0.707 RESID 9 (C): C 177.300 177.300 174.420 2.880 RESID 9 (C): CA 58.200 58.200 58.552 -0.352 RESID 9 (C): CB 29.600 29.600 26.300 3.300 RESID 10 (L): N 135.700 135.700 125.998 9.702 RESID 10 (L): HA 4.180 4.180 4.158 0.022 RESID 10 (L): C 176.300 176.300 177.118 -0.818 RESID 10 (L): CA 55.900 55.900 56.353 -0.453 RESID 10 (L): CB 41.500 41.500 42.265 -0.765 RESID 11 (Q): N 120.100 120.100 116.039 4.061 RESID 11 (Q): HA 3.870 3.870 4.089 -0.219 RESID 11 (Q): CA 55.400 55.400 55.440 -0.040 RESID 11 (Q): CB 28.100 28.100 27.014 1.086 RESID 12 (P): HA 4.230 4.230 4.639 -0.409 RESID 12 (P): C 176.700 176.700 177.107 -0.407 RESID 12 (P): CA 62.700 62.700 62.646 0.054 RESID 12 (P): CB 31.300 31.300 32.721 -1.421 RESID 13 (E): N 120.800 120.800 119.180 1.620 RESID 13 (E): HA 4.340 4.340 4.150 0.190 RESID 13 (E): C 176.700 176.700 176.695 0.005 RESID 13 (E): CA 55.600 55.600 56.458 -0.858 RESID 13 (E): CB 32.100 32.100 29.639 2.462 RESID 14 (G): N 109.000 109.000 110.464 -1.464 RESID 14 (G): C 174.100 174.100 173.896 0.204 RESID 14 (G): CA 44.800 44.800 45.043 -0.243 RESID 15 (D): N 118.800 118.800 119.452 -0.652 RESID 15 (D): HA 4.680 4.680 4.555 0.125 RESID 15 (D): C 177.000 177.000 177.391 -0.391 RESID 15 (D): CA 55.500 55.500 55.206 0.294 RESID 15 (D): CB 41.400 41.400 41.258 0.142 RESID 16 (E): N 120.100 120.100 118.178 1.922 RESID 16 (E): HA 4.560 4.560 4.546 0.014 RESID 16 (E): C 175.400 175.400 175.554 -0.154 RESID 16 (E): CA 55.600 55.600 56.138 -0.538 RESID 16 (E): CB 29.200 29.200 31.109 -1.909 RESID 17 (V): N 120.100 120.100 119.235 0.865 RESID 17 (V): HA 3.960 3.960 4.241 -0.281 RESID 17 (V): C 174.500 174.500 175.353 -0.853 RESID 17 (V): CA 61.600 61.600 62.203 -0.603 RESID 17 (V): CB 33.200 33.200 32.339 0.861 RESID 18 (D): N 122.700 122.700 128.019 -5.319 RESID 18 (D): HA 5.130 5.130 5.013 0.117 RESID 18 (D): C 176.900 176.900 175.450 1.450 RESID 18 (D): CA 54.200 54.200 53.736 0.465 RESID 18 (D): CB 42.500 42.500 43.081 -0.581 RESID 19 (W): N 124.200 124.200 123.384 0.816 RESID 19 (W): HA 5.640 5.640 5.078 0.562 RESID 19 (W): C 176.200 176.200 176.182 0.018 RESID 19 (W): CA 57.300 57.300 55.392 1.908 RESID 19 (W): CB 34.100 34.100 30.561 3.539 RESID 20 (V): N 121.500 121.500 124.284 -2.784 RESID 20 (V): HA 4.800 4.800 4.334 0.466 RESID 20 (V): C 170.800 170.800 174.241 -3.441 RESID 20 (V): CA 60.600 60.600 60.398 0.202 RESID 20 (V): CB 35.300 35.300 34.151 1.149 RESID 21 (Q): N 131.300 131.300 128.283 3.017 RESID 21 (Q): HA 4.480 4.480 4.205 0.275 RESID 21 (Q): C 175.300 175.300 174.958 0.342 RESID 21 (Q): CA 53.600 53.600 55.253 -1.653 RESID 21 (Q): CB 28.300 28.300 28.705 -0.405 RESID 22 (C): N 127.400 127.400 128.993 -1.593 RESID 22 (C): HA 4.500 4.500 4.825 -0.325 RESID 22 (C): C 176.100 176.100 174.982 1.118 RESID 22 (C): CA 60.600 60.600 58.795 1.805 RESID 22 (C): CB 31.300 31.300 26.814 4.486 RESID 23 (D): N 129.200 129.200 127.863 1.337 RESID 23 (D): HA 4.810 4.810 4.431 0.379 RESID 23 (D): C 176.700 176.700 177.223 -0.523 RESID 23 (D): CA 55.300 55.300 57.610 -2.310 RESID 23 (D): CB 41.300 41.300 41.032 0.268 RESID 24 (G): N 116.300 116.300 108.589 7.711 RESID 24 (G): C 173.700 173.700 175.115 -1.415 RESID 24 (G): CA 43.700 43.700 47.094 -3.394 RESID 25 (S): N 116.500 116.500 116.461 0.039 RESID 25 (S): HA 4.180 4.180 4.755 -0.575 RESID 25 (S): C 176.600 176.600 172.986 3.614 RESID 25 (S): CA 61.000 61.000 58.267 2.733 RESID 25 (S): CB 63.700 63.700 63.441 0.259 RESID 26 (C): N 122.000 122.000 120.105 1.895 RESID 26 (C): HA 4.400 4.400 4.677 -0.277 RESID 26 (C): C 176.500 176.500 175.315 1.185 RESID 26 (C): CA 60.800 60.800 59.888 0.912 RESID 26 (C): CB 29.600 29.600 30.434 -0.834 RESID 27 (N): N 117.000 117.000 117.711 -0.711 RESID 27 (N): HA 4.820 4.820 4.374 0.446 RESID 27 (N): C 174.900 174.900 174.198 0.702 RESID 27 (N): CA 54.800 54.800 54.827 -0.027 RESID 27 (N): CB 39.500 39.500 37.401 2.099 RESID 28 (Q): N 120.700 120.700 117.627 3.073 RESID 28 (Q): HA 4.360 4.360 4.345 0.015 RESID 28 (Q): C 174.600 174.600 174.933 -0.333 RESID 28 (Q): CA 57.100 57.100 55.065 2.035 RESID 28 (Q): CB 31.500 31.500 29.509 1.991 RESID 29 (W): N 119.600 119.600 122.134 -2.534 RESID 29 (W): HA 4.950 4.950 4.721 0.229 RESID 29 (W): C 175.400 175.400 175.920 -0.520 RESID 29 (W): CA 57.100 57.100 56.609 0.491 RESID 29 (W): CB 30.500 30.500 30.137 0.363 RESID 30 (F): N 119.600 119.600 123.957 -4.357 RESID 30 (F): HA 4.830 4.830 4.330 0.500 RESID 30 (F): C 176.600 176.600 174.710 1.890 RESID 30 (F): CA 56.400 56.400 55.980 0.420 RESID 30 (F): CB 43.000 43.000 41.407 1.593 RESID 31 (H): N 123.600 123.600 121.959 1.641 RESID 31 (H): HA 4.230 4.230 4.325 -0.095 RESID 31 (H): C 177.400 177.400 176.381 1.019 RESID 31 (H): CA 57.100 57.100 55.719 1.381 RESID 31 (H): CB 29.800 29.800 29.159 0.641 RESID 32 (Q): N 124.100 124.100 121.959 2.141 RESID 32 (Q): HA 3.520 3.520 3.980 -0.460 RESID 32 (Q): C 179.100 179.100 178.175 0.925 RESID 32 (Q): CA 60.600 60.600 59.468 1.132 RESID 32 (Q): CB 26.900 26.900 28.737 -1.837 RESID 33 (V): N 112.800 112.800 112.601 0.199 RESID 33 (V): HA 4.070 4.070 3.927 0.143 RESID 33 (V): C 178.200 178.200 176.446 1.754 RESID 33 (V): CA 64.400 64.400 64.624 -0.224 RESID 33 (V): CB 31.600 31.600 31.363 0.236 RESID 34 (C): N 120.900 120.900 117.852 3.048 RESID 34 (C): HA 4.080 4.080 4.324 -0.244 RESID 34 (C): C 177.100 177.100 176.174 0.926 RESID 34 (C): CA 62.500 62.500 60.727 1.773 RESID 34 (C): CB 29.500 29.500 27.219 2.281 RESID 35 (V): N 106.500 106.500 112.970 -6.470 RESID 35 (V): HA 4.560 4.560 4.273 0.287 RESID 35 (V): C 176.200 176.200 176.526 -0.326 RESID 35 (V): CA 60.100 60.100 61.330 -1.230 RESID 35 (V): CB 31.800 31.800 32.550 -0.750 RESID 36 (G): N 109.800 109.800 109.498 0.302 RESID 36 (G): C 174.600 174.600 174.586 0.014 RESID 36 (G): CA 46.900 46.900 46.093 0.807 RESID 37 (V): N 119.000 119.000 121.228 -2.228 RESID 37 (V): HA 4.330 4.330 3.837 0.493 RESID 37 (V): C 174.000 174.000 175.576 -1.576 RESID 37 (V): CA 60.800 60.800 63.118 -2.318 RESID 37 (V): CB 34.200 34.200 31.543 2.657 RESID 38 (S): N 122.000 122.000 124.487 -2.487 RESID 38 (S): HA 4.900 4.900 4.595 0.305 RESID 38 (S): C 174.100 174.100 174.115 -0.015 RESID 38 (S): CA 55.500 55.500 57.281 -1.780 RESID 38 (S): CB 63.800 63.800 63.449 0.351 RESID 39 (P): HA 4.360 4.360 4.106 0.254 RESID 39 (P): C 179.300 179.300 178.396 0.904 RESID 39 (P): CA 65.600 65.600 65.676 -0.076 RESID 39 (P): CB 31.900 31.900 31.807 0.093 RESID 40 (E): N 116.600 116.600 117.666 -1.066 RESID 40 (E): HA 4.160 4.160 4.266 -0.106 RESID 40 (E): C 178.500 178.500 178.395 0.105 RESID 40 (E): CA 59.100 59.100 59.544 -0.444 RESID 40 (E): CB 29.200 29.200 29.437 -0.237 RESID 41 (M): N 119.300 119.300 117.608 1.692 RESID 41 (M): HA 4.260 4.260 4.580 -0.320 RESID 41 (M): C 178.200 178.200 178.700 -0.500 RESID 41 (M): CA 57.300 57.300 56.540 0.760 RESID 41 (M): CB 33.400 33.400 31.924 1.476 RESID 42 (A): N 121.900 121.900 121.093 0.807 RESID 42 (A): HA 4.140 4.140 4.392 -0.252 RESID 42 (A): C 179.100 179.100 179.804 -0.704 RESID 42 (A): CA 54.400 54.400 55.135 -0.735 RESID 42 (A): CB 18.600 18.600 18.393 0.207 RESID 43 (E): N 115.100 115.100 117.429 -2.329 RESID 43 (E): HA 4.330 4.330 4.205 0.125 RESID 43 (E): C 177.600 177.600 178.426 -0.826 RESID 43 (E): CA 57.500 57.500 58.189 -0.689 RESID 43 (E): CB 30.200 30.200 29.626 0.574 RESID 44 (K): N 117.600 117.600 117.718 -0.118 RESID 44 (K): HA 4.330 4.330 4.266 0.064 RESID 44 (K): C 176.200 176.200 176.185 0.015 RESID 44 (K): CA 57.500 57.500 55.964 1.536 RESID 44 (K): CB 34.400 34.400 32.425 1.976 RESID 45 (E): N 118.200 118.200 113.897 4.303 RESID 45 (E): HA 4.630 4.630 3.870 0.760 RESID 45 (E): C 175.400 175.400 175.399 0.001 RESID 45 (E): CA 54.900 54.900 57.293 -2.393 RESID 45 (E): CB 32.020 32.020 27.463 4.556 RESID 46 (D): N 121.600 121.600 117.438 4.162 RESID 46 (D): HA 4.780 4.780 4.433 0.347 RESID 46 (D): C 175.900 175.900 176.552 -0.652 RESID 46 (D): CA 54.200 54.200 54.300 -0.100 RESID 46 (D): CB 41.000 41.000 40.242 0.758 RESID 47 (Y): N 124.600 124.600 115.772 8.828 RESID 47 (Y): HA 4.550 4.550 4.501 0.049 RESID 47 (Y): C 172.200 172.200 174.791 -2.591 RESID 47 (Y): CA 58.000 58.000 55.369 2.631 RESID 47 (Y): CB 39.800 39.800 36.786 3.014 RESID 48 (I): N 128.000 128.000 121.579 6.421 RESID 48 (I): HA 4.470 4.470 4.036 0.434 RESID 48 (I): C 174.800 174.800 176.590 -1.790 RESID 48 (I): CA 58.600 58.600 61.366 -2.766 RESID 48 (I): CB 38.300 38.300 37.314 0.986 RESID 49 (C): N 130.100 130.100 127.115 2.985 RESID 49 (C): HA 4.160 4.160 4.352 -0.192 RESID 49 (C): C 176.400 176.400 176.968 -0.568 RESID 49 (C): CA 58.500 58.500 58.250 0.250 RESID 49 (C): CB 31.800 31.800 27.605 4.195 RESID 50 (V): N 116.100 116.100 123.917 -7.817 RESID 50 (V): HA 3.800 3.800 3.700 0.100 RESID 50 (V): C 177.900 177.900 178.129 -0.229 RESID 50 (V): CA 65.300 65.300 66.244 -0.944 RESID 50 (V): CB 31.800 31.800 31.326 0.474 RESID 51 (R): N 121.800 121.800 119.779 2.021 RESID 51 (R): HA 4.240 4.240 4.107 0.133 RESID 51 (R): C 178.900 178.900 178.689 0.211 RESID 51 (R): CA 59.000 59.000 58.711 0.289 RESID 51 (R): CB 30.300 30.300 28.937 1.363 RESID 52 (C): N 123.700 123.700 117.532 6.168 RESID 52 (C): HA 4.020 4.020 4.433 -0.413 RESID 52 (C): C 176.500 176.500 177.146 -0.646 RESID 52 (C): CA 63.400 63.400 62.176 1.224 RESID 52 (C): CB 30.100 30.100 26.258 3.842 RESID 53 (T): N 115.800 115.800 116.811 -1.011 RESID 53 (T): HA 3.860 3.860 4.142 -0.282 RESID 53 (T): C 174.900 174.900 176.162 -1.262 RESID 53 (T): CA 65.200 65.200 66.752 -1.552 RESID 53 (T): CB 69.400 69.400 68.307 1.093 RESID 54 (V): N 120.900 120.900 122.086 -1.186 RESID 54 (V): HA 4.020 4.020 3.800 0.220 RESID 54 (V): C 176.600 176.600 177.260 -0.660 RESID 54 (V): CA 63.200 63.200 66.514 -3.314 RESID 54 (V): CB 32.400 32.400 31.326 1.074 RESID 55 (K): N 123.100 123.100 119.196 3.904 RESID 55 (K): HA 4.210 4.210 4.103 0.107 RESID 55 (K): C 176.700 176.700 178.176 -1.476 RESID 55 (K): CA 57.200 57.200 58.657 -1.457 RESID 55 (K): CB 33.100 33.100 32.169 0.931 RESID 56 (D): N 119.600 119.600 118.213 1.387 RESID 56 (D): HA 4.580 4.580 4.475 0.105 RESID 56 (D): C 175.600 175.600 176.176 -0.576 RESID 56 (D): CA 54.300 54.300 56.219 -1.919 RESID 56 (D): CB 40.800 40.800 41.468 -0.668 RESID 57 (A): N 124.700 124.700 120.349 4.351 RESID 57 (A): HA 4.540 4.540 4.825 -0.285 RESID 57 (A): CA 51.100 51.100 49.938 1.162 RESID 57 (A): CB 18.200 18.200 19.545 -1.345 RESID 58 (P): HA 4.450 4.450 4.468 -0.018 RESID 58 (P): C 177.100 177.100 176.628 0.472 RESID 58 (P): CA 63.500 63.500 64.043 -0.543 RESID 58 (P): CB 31.900 31.900 32.337 -0.437 RESID 59 (S): N 115.500 115.500 111.664 3.836 RESID 59 (S): HA 4.430 4.430 4.489 -0.059 RESID 59 (S): C 174.500 174.500 173.271 1.229 RESID 59 (S): CA 58.300 58.300 57.572 0.728 RESID 59 (S): CB 63.700 63.700 65.109 -1.409 RESID 60 (R): N 123.600 123.600 122.451 1.149 RESID 60 (R): HA 4.390 4.390 4.607 -0.217 RESID 60 (R): C 175.300 175.300 174.816 0.484 RESID 60 (R): CA 55.900 55.900 56.655 -0.755 RESID 60 (R): CB 30.800 30.800 30.693 0.107 N HA C CA CB H RESID 3 (M): 2.223 0.441 0.116 0.942 0.450 ----- RESID 4 (C): 11.287 0.262 ----- 0.445 2.056 ----- RESID 5 (P): ----- 0.385 1.218 0.161 0.133 ----- RESID 6 (A): -0.401 0.001 -0.396 1.556 1.298 ----- RESID 7 (V): 1.681 0.235 1.214 1.404 0.086 ----- RESID 8 (S): -0.439 0.020 0.191 -1.473 -1.619 ----- RESID 9 (C): 8.737 0.707 2.880 -0.352 3.300 ----- RESID 10 (L): 9.702 0.022 -0.818 -0.453 -0.765 ----- RESID 11 (Q): 4.061 -0.219 ----- -0.040 1.086 ----- RESID 12 (P): ----- -0.409 -0.407 0.054 -1.421 ----- RESID 13 (E): 1.620 0.190 0.005 -0.858 2.462 ----- RESID 14 (G): -1.464 ----- 0.204 -0.243 ----- ----- RESID 15 (D): -0.652 0.125 -0.391 0.294 0.142 ----- RESID 16 (E): 1.922 0.014 -0.154 -0.538 -1.909 ----- RESID 17 (V): 0.865 -0.281 -0.853 -0.603 0.861 ----- RESID 18 (D): -5.319 0.117 1.450 0.465 -0.581 ----- RESID 19 (W): 0.816 0.562 0.018 1.908 3.539 ----- RESID 20 (V): -2.784 0.466 -3.441 0.202 1.149 ----- RESID 21 (Q): 3.017 0.275 0.342 -1.653 -0.405 ----- RESID 22 (C): -1.593 -0.325 1.118 1.805 4.486 ----- RESID 23 (D): 1.337 0.379 -0.523 -2.310 0.268 ----- RESID 24 (G): 7.711 ----- -1.415 -3.394 ----- ----- RESID 25 (S): 0.039 -0.575 3.614 2.733 0.259 ----- RESID 26 (C): 1.895 -0.277 1.185 0.912 -0.834 ----- RESID 27 (N): -0.711 0.446 0.702 -0.027 2.099 ----- RESID 28 (Q): 3.073 0.015 -0.333 2.035 1.991 ----- RESID 29 (W): -2.534 0.229 -0.520 0.491 0.363 ----- RESID 30 (F): -4.357 0.500 1.890 0.420 1.593 ----- RESID 31 (H): 1.641 -0.095 1.019 1.381 0.641 ----- RESID 32 (Q): 2.141 -0.460 0.925 1.132 -1.837 ----- RESID 33 (V): 0.199 0.143 1.754 -0.224 0.236 ----- RESID 34 (C): 3.048 -0.244 0.926 1.773 2.281 ----- RESID 35 (V): -6.470 0.287 -0.326 -1.230 -0.750 ----- RESID 36 (G): 0.302 ----- 0.014 0.807 ----- ----- RESID 37 (V): -2.228 0.493 -1.576 -2.318 2.657 ----- RESID 38 (S): -2.487 0.305 -0.015 -1.780 0.351 ----- RESID 39 (P): ----- 0.254 0.904 -0.076 0.093 ----- RESID 40 (E): -1.066 -0.106 0.105 -0.444 -0.237 ----- RESID 41 (M): 1.692 -0.320 -0.500 0.760 1.476 ----- RESID 42 (A): 0.807 -0.252 -0.704 -0.735 0.207 ----- RESID 43 (E): -2.329 0.125 -0.826 -0.689 0.574 ----- RESID 44 (K): -0.118 0.064 0.015 1.536 1.976 ----- RESID 45 (E): 4.303 0.760 0.001 -2.393 4.556 ----- RESID 46 (D): 4.162 0.347 -0.652 -0.100 0.758 ----- RESID 47 (Y): 8.828 0.049 -2.591 2.631 3.014 ----- RESID 48 (I): 6.421 0.434 -1.790 -2.766 0.986 ----- RESID 49 (C): 2.985 -0.192 -0.568 0.250 4.195 ----- RESID 50 (V): -7.817 0.100 -0.229 -0.944 0.474 ----- RESID 51 (R): 2.021 0.133 0.211 0.289 1.363 ----- RESID 52 (C): 6.168 -0.413 -0.646 1.224 3.842 ----- RESID 53 (T): -1.011 -0.282 -1.262 -1.552 1.093 ----- RESID 54 (V): -1.186 0.220 -0.660 -3.314 1.074 ----- RESID 55 (K): 3.904 0.107 -1.476 -1.457 0.931 ----- RESID 56 (D): 1.387 0.105 -0.576 -1.919 -0.668 ----- RESID 57 (A): 4.351 -0.285 ----- 1.162 -1.345 ----- RESID 58 (P): ----- -0.018 0.472 -0.543 -0.437 ----- RESID 59 (S): 3.836 -0.059 1.229 0.728 -1.409 ----- RESID 60 (R): 1.149 -0.217 0.484 -0.755 0.107 ----- DATA CS_STAT_INFO N RMS: 4.042 ppm Count: 54 Average Difference: -1.377 +/- 3.836 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 59 Average Difference: -0.088 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 56 Average Difference: -0.016 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 59 Average Difference: 0.104 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.778 ppm Count: 56 Average Difference: -0.829 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.837 -0.017 RESID 2 (H): C 174.000 174.000 175.787 -1.787 RESID 2 (H): CA 55.800 55.800 55.684 0.117 RESID 2 (H): CB 30.400 30.400 30.559 -0.159 RESID 3 (M): N 121.100 121.100 120.065 1.035 RESID 3 (M): HA 5.220 5.220 4.691 0.529 RESID 3 (M): C 176.100 176.100 175.682 0.418 RESID 3 (M): CA 55.800 55.800 55.682 0.118 RESID 3 (M): CB 34.500 34.500 31.407 3.093 RESID 4 (C): N 129.800 129.800 124.140 5.660 RESID 4 (C): HA 5.230 5.230 4.760 0.470 RESID 4 (C): CA 57.000 57.000 56.987 0.013 RESID 4 (C): CB 30.200 30.200 28.681 1.519 RESID 5 (P): HA 4.780 4.780 4.297 0.483 RESID 5 (P): C 176.800 176.800 177.519 -0.719 RESID 5 (P): CA 63.300 63.300 64.425 -1.125 RESID 5 (P): CB 30.100 30.100 32.418 -2.318 RESID 6 (A): N 125.200 125.200 121.409 3.791 RESID 6 (A): HA 4.480 4.480 4.272 0.208 RESID 6 (A): C 176.800 176.800 177.761 -0.961 RESID 6 (A): CA 53.300 53.300 54.441 -1.141 RESID 6 (A): CB 20.200 20.200 17.540 2.660 RESID 7 (V): N 121.500 121.500 117.437 4.063 RESID 7 (V): HA 3.730 3.730 4.243 -0.513 RESID 7 (V): C 177.600 177.600 176.227 1.373 RESID 7 (V): CA 66.300 66.300 62.091 4.209 RESID 7 (V): CB 31.300 31.300 33.469 -2.169 RESID 8 (S): N 113.200 113.200 115.859 -2.659 RESID 8 (S): HA 4.550 4.550 4.653 -0.103 RESID 8 (S): C 172.900 172.900 172.940 -0.040 RESID 8 (S): CA 56.700 56.700 57.598 -0.898 RESID 8 (S): CB 63.300 63.300 64.021 -0.721 RESID 9 (C): N 126.000 126.000 128.952 -2.952 RESID 9 (C): HA 5.260 5.260 4.636 0.624 RESID 9 (C): C 177.300 177.300 175.089 2.211 RESID 9 (C): CA 58.200 58.200 57.657 0.543 RESID 9 (C): CB 29.600 29.600 25.796 3.804 RESID 10 (L): N 135.700 135.700 129.942 5.758 RESID 10 (L): HA 4.180 4.180 4.317 -0.137 RESID 10 (L): C 176.300 176.300 176.008 0.292 RESID 10 (L): CA 55.900 55.900 54.847 1.053 RESID 10 (L): CB 41.500 41.500 41.754 -0.254 RESID 11 (Q): N 120.100 120.100 123.373 -3.273 RESID 11 (Q): HA 3.870 3.870 4.544 -0.674 RESID 11 (Q): CA 55.400 55.400 52.967 2.433 RESID 11 (Q): CB 28.100 28.100 28.256 -0.156 RESID 12 (P): HA 4.230 4.230 4.446 -0.216 RESID 12 (P): C 176.700 176.700 176.586 0.114 RESID 12 (P): CA 62.700 62.700 62.233 0.467 RESID 12 (P): CB 31.300 31.300 32.467 -1.167 RESID 13 (E): N 120.800 120.800 119.315 1.485 RESID 13 (E): HA 4.340 4.340 4.323 0.017 RESID 13 (E): C 176.700 176.700 176.953 -0.253 RESID 13 (E): CA 55.600 55.600 56.239 -0.639 RESID 13 (E): CB 32.100 32.100 28.768 3.332 RESID 14 (G): N 109.000 109.000 114.388 -5.388 RESID 14 (G): C 174.100 174.100 173.949 0.151 RESID 14 (G): CA 44.800 44.800 45.069 -0.269 RESID 15 (D): N 118.800 118.800 124.176 -5.376 RESID 15 (D): HA 4.680 4.680 4.573 0.107 RESID 15 (D): C 177.000 177.000 177.087 -0.087 RESID 15 (D): CA 55.500 55.500 55.615 -0.115 RESID 15 (D): CB 41.400 41.400 41.771 -0.371 RESID 16 (E): N 120.100 120.100 117.874 2.226 RESID 16 (E): HA 4.560 4.560 4.390 0.170 RESID 16 (E): C 175.400 175.400 175.659 -0.259 RESID 16 (E): CA 55.600 55.600 55.988 -0.388 RESID 16 (E): CB 29.200 29.200 29.280 -0.080 RESID 17 (V): N 120.100 120.100 122.022 -1.922 RESID 17 (V): HA 3.960 3.960 4.122 -0.162 RESID 17 (V): C 174.500 174.500 176.203 -1.703 RESID 17 (V): CA 61.600 61.600 62.741 -1.141 RESID 17 (V): CB 33.200 33.200 32.148 1.052 RESID 18 (D): N 122.700 122.700 127.729 -5.029 RESID 18 (D): HA 5.130 5.130 4.719 0.411 RESID 18 (D): C 176.900 176.900 175.776 1.124 RESID 18 (D): CA 54.200 54.200 54.325 -0.125 RESID 18 (D): CB 42.500 42.500 42.425 0.075 RESID 19 (W): N 124.200 124.200 122.872 1.328 RESID 19 (W): HA 5.640 5.640 5.475 0.165 RESID 19 (W): C 176.200 176.200 175.910 0.290 RESID 19 (W): CA 57.300 57.300 54.937 2.363 RESID 19 (W): CB 34.100 34.100 32.696 1.404 RESID 20 (V): N 121.500 121.500 119.485 2.015 RESID 20 (V): HA 4.800 4.800 4.477 0.323 RESID 20 (V): C 170.800 170.800 173.829 -3.029 RESID 20 (V): CA 60.600 60.600 60.319 0.281 RESID 20 (V): CB 35.300 35.300 35.162 0.138 RESID 21 (Q): N 131.300 131.300 126.951 4.349 RESID 21 (Q): HA 4.480 4.480 3.655 0.825 RESID 21 (Q): C 175.300 175.300 174.657 0.643 RESID 21 (Q): CA 53.600 53.600 55.522 -1.922 RESID 21 (Q): CB 28.300 28.300 28.967 -0.667 RESID 22 (C): N 127.400 127.400 126.556 0.844 RESID 22 (C): HA 4.500 4.500 4.931 -0.431 RESID 22 (C): C 176.100 176.100 175.735 0.365 RESID 22 (C): CA 60.600 60.600 58.114 2.486 RESID 22 (C): CB 31.300 31.300 27.610 3.690 RESID 23 (D): N 129.200 129.200 130.378 -1.178 RESID 23 (D): HA 4.810 4.810 4.514 0.296 RESID 23 (D): C 176.700 176.700 175.176 1.524 RESID 23 (D): CA 55.300 55.300 54.407 0.893 RESID 23 (D): CB 41.300 41.300 40.139 1.161 RESID 24 (G): N 116.300 116.300 109.493 6.807 RESID 24 (G): C 173.700 173.700 172.920 0.780 RESID 24 (G): CA 43.700 43.700 44.740 -1.040 RESID 25 (S): N 116.500 116.500 118.004 -1.504 RESID 25 (S): HA 4.180 4.180 4.569 -0.389 RESID 25 (S): C 176.600 176.600 174.265 2.335 RESID 25 (S): CA 61.000 61.000 58.859 2.141 RESID 25 (S): CB 63.700 63.700 61.944 1.756 RESID 26 (C): N 122.000 122.000 120.181 1.819 RESID 26 (C): HA 4.400 4.400 4.581 -0.181 RESID 26 (C): C 176.500 176.500 174.227 2.273 RESID 26 (C): CA 60.800 60.800 59.208 1.592 RESID 26 (C): CB 29.600 29.600 28.347 1.253 RESID 27 (N): N 117.000 117.000 118.514 -1.514 RESID 27 (N): HA 4.820 4.820 4.463 0.357 RESID 27 (N): C 174.900 174.900 174.357 0.543 RESID 27 (N): CA 54.800 54.800 54.422 0.378 RESID 27 (N): CB 39.500 39.500 36.525 2.975 RESID 28 (Q): N 120.700 120.700 116.638 4.062 RESID 28 (Q): HA 4.360 4.360 4.295 0.065 RESID 28 (Q): C 174.600 174.600 175.729 -1.129 RESID 28 (Q): CA 57.100 57.100 55.910 1.190 RESID 28 (Q): CB 31.500 31.500 29.125 2.375 RESID 29 (W): N 119.600 119.600 122.747 -3.147 RESID 29 (W): HA 4.950 4.950 4.571 0.379 RESID 29 (W): C 175.400 175.400 175.859 -0.459 RESID 29 (W): CA 57.100 57.100 57.001 0.099 RESID 29 (W): CB 30.500 30.500 30.932 -0.432 RESID 30 (F): N 119.600 119.600 117.958 1.642 RESID 30 (F): HA 4.830 4.830 4.275 0.555 RESID 30 (F): C 176.600 176.600 174.850 1.750 RESID 30 (F): CA 56.400 56.400 55.825 0.575 RESID 30 (F): CB 43.000 43.000 42.178 0.822 RESID 31 (H): N 123.600 123.600 120.505 3.095 RESID 31 (H): HA 4.230 4.230 4.748 -0.518 RESID 31 (H): C 177.400 177.400 176.618 0.782 RESID 31 (H): CA 57.100 57.100 55.771 1.329 RESID 31 (H): CB 29.800 29.800 29.478 0.322 RESID 32 (Q): N 124.100 124.100 122.282 1.818 RESID 32 (Q): HA 3.520 3.520 3.898 -0.378 RESID 32 (Q): C 179.100 179.100 178.289 0.811 RESID 32 (Q): CA 60.600 60.600 59.817 0.783 RESID 32 (Q): CB 26.900 26.900 28.740 -1.840 RESID 33 (V): N 112.800 112.800 113.702 -0.902 RESID 33 (V): HA 4.070 4.070 3.932 0.138 RESID 33 (V): C 178.200 178.200 176.754 1.446 RESID 33 (V): CA 64.400 64.400 64.607 -0.207 RESID 33 (V): CB 31.600 31.600 31.129 0.471 RESID 34 (C): N 120.900 120.900 116.648 4.252 RESID 34 (C): HA 4.080 4.080 4.369 -0.289 RESID 34 (C): C 177.100 177.100 175.645 1.455 RESID 34 (C): CA 62.500 62.500 61.086 1.414 RESID 34 (C): CB 29.500 29.500 26.605 2.895 RESID 35 (V): N 106.500 106.500 112.294 -5.794 RESID 35 (V): HA 4.560 4.560 4.058 0.502 RESID 35 (V): C 176.200 176.200 176.452 -0.252 RESID 35 (V): CA 60.100 60.100 61.164 -1.064 RESID 35 (V): CB 31.800 31.800 32.162 -0.362 RESID 36 (G): N 109.800 109.800 109.632 0.168 RESID 36 (G): C 174.600 174.600 174.367 0.233 RESID 36 (G): CA 46.900 46.900 45.956 0.944 RESID 37 (V): N 119.000 119.000 119.465 -0.465 RESID 37 (V): HA 4.330 4.330 4.241 0.089 RESID 37 (V): C 174.000 174.000 175.753 -1.753 RESID 37 (V): CA 60.800 60.800 60.402 0.398 RESID 37 (V): CB 34.200 34.200 33.058 1.142 RESID 38 (S): N 122.000 122.000 122.743 -0.743 RESID 38 (S): HA 4.900 4.900 4.606 0.294 RESID 38 (S): C 174.100 174.100 173.906 0.194 RESID 38 (S): CA 55.500 55.500 57.105 -1.605 RESID 38 (S): CB 63.800 63.800 62.859 0.941 RESID 39 (P): HA 4.360 4.360 4.185 0.175 RESID 39 (P): C 179.300 179.300 178.523 0.777 RESID 39 (P): CA 65.600 65.600 66.127 -0.527 RESID 39 (P): CB 31.900 31.900 32.012 -0.112 RESID 40 (E): N 116.600 116.600 117.320 -0.720 RESID 40 (E): HA 4.160 4.160 4.109 0.051 RESID 40 (E): C 178.500 178.500 178.982 -0.482 RESID 40 (E): CA 59.100 59.100 59.477 -0.377 RESID 40 (E): CB 29.200 29.200 28.901 0.299 RESID 41 (M): N 119.300 119.300 118.168 1.132 RESID 41 (M): HA 4.260 4.260 4.235 0.025 RESID 41 (M): C 178.200 178.200 178.454 -0.254 RESID 41 (M): CA 57.300 57.300 58.799 -1.499 RESID 41 (M): CB 33.400 33.400 32.420 0.980 RESID 42 (A): N 121.900 121.900 122.474 -0.574 RESID 42 (A): HA 4.140 4.140 4.373 -0.233 RESID 42 (A): C 179.100 179.100 178.725 0.375 RESID 42 (A): CA 54.400 54.400 54.553 -0.153 RESID 42 (A): CB 18.600 18.600 18.590 0.010 RESID 43 (E): N 115.100 115.100 117.388 -2.288 RESID 43 (E): HA 4.330 4.330 4.112 0.218 RESID 43 (E): C 177.600 177.600 178.063 -0.463 RESID 43 (E): CA 57.500 57.500 58.475 -0.975 RESID 43 (E): CB 30.200 30.200 29.744 0.456 RESID 44 (K): N 117.600 117.600 118.606 -1.006 RESID 44 (K): HA 4.330 4.330 4.172 0.158 RESID 44 (K): C 176.200 176.200 177.642 -1.442 RESID 44 (K): CA 57.500 57.500 58.150 -0.650 RESID 44 (K): CB 34.400 34.400 33.456 0.944 RESID 45 (E): N 118.200 118.200 120.640 -2.440 RESID 45 (E): HA 4.630 4.630 4.476 0.154 RESID 45 (E): C 175.400 175.400 175.086 0.314 RESID 45 (E): CA 54.900 54.900 55.169 -0.268 RESID 45 (E): CB 32.020 32.020 30.215 1.805 RESID 46 (D): N 121.600 121.600 125.660 -4.060 RESID 46 (D): HA 4.780 4.780 4.436 0.344 RESID 46 (D): C 175.900 175.900 175.791 0.109 RESID 46 (D): CA 54.200 54.200 55.262 -1.062 RESID 46 (D): CB 41.000 41.000 41.003 -0.003 RESID 47 (Y): N 124.600 124.600 125.241 -0.641 RESID 47 (Y): HA 4.550 4.550 4.321 0.229 RESID 47 (Y): C 172.200 172.200 174.373 -2.173 RESID 47 (Y): CA 58.000 58.000 58.647 -0.647 RESID 47 (Y): CB 39.800 39.800 38.605 1.195 RESID 48 (I): N 128.000 128.000 127.869 0.131 RESID 48 (I): HA 4.470 4.470 4.041 0.429 RESID 48 (I): C 174.800 174.800 175.418 -0.618 RESID 48 (I): CA 58.600 58.600 60.005 -1.405 RESID 48 (I): CB 38.300 38.300 37.294 1.006 RESID 49 (C): N 130.100 130.100 125.435 4.665 RESID 49 (C): HA 4.160 4.160 4.179 -0.019 RESID 49 (C): C 176.400 176.400 176.557 -0.157 RESID 49 (C): CA 58.500 58.500 57.279 1.221 RESID 49 (C): CB 31.800 31.800 29.020 2.780 RESID 50 (V): N 116.100 116.100 123.369 -7.269 RESID 50 (V): HA 3.800 3.800 3.616 0.184 RESID 50 (V): C 177.900 177.900 177.832 0.068 RESID 50 (V): CA 65.300 65.300 66.988 -1.688 RESID 50 (V): CB 31.800 31.800 31.539 0.261 RESID 51 (R): N 121.800 121.800 118.639 3.161 RESID 51 (R): HA 4.240 4.240 4.082 0.158 RESID 51 (R): C 178.900 178.900 178.556 0.344 RESID 51 (R): CA 59.000 59.000 58.741 0.259 RESID 51 (R): CB 30.300 30.300 29.197 1.103 RESID 52 (C): N 123.700 123.700 118.321 5.379 RESID 52 (C): HA 4.020 4.020 4.339 -0.319 RESID 52 (C): C 176.500 176.500 176.783 -0.283 RESID 52 (C): CA 63.400 63.400 62.289 1.111 RESID 52 (C): CB 30.100 30.100 26.244 3.856 RESID 53 (T): N 115.800 115.800 116.719 -0.919 RESID 53 (T): HA 3.860 3.860 3.960 -0.100 RESID 53 (T): C 174.900 174.900 176.219 -1.319 RESID 53 (T): CA 65.200 65.200 66.683 -1.483 RESID 53 (T): CB 69.400 69.400 68.260 1.140 RESID 54 (V): N 120.900 120.900 119.887 1.013 RESID 54 (V): HA 4.020 4.020 3.810 0.210 RESID 54 (V): C 176.600 176.600 177.639 -1.039 RESID 54 (V): CA 63.200 63.200 65.841 -2.641 RESID 54 (V): CB 32.400 32.400 31.398 1.002 RESID 55 (K): N 123.100 123.100 119.069 4.031 RESID 55 (K): HA 4.210 4.210 4.059 0.151 RESID 55 (K): C 176.700 176.700 177.708 -1.008 RESID 55 (K): CA 57.200 57.200 58.156 -0.956 RESID 55 (K): CB 33.100 33.100 32.103 0.997 RESID 56 (D): N 119.600 119.600 119.621 -0.021 RESID 56 (D): HA 4.580 4.580 4.443 0.137 RESID 56 (D): C 175.600 175.600 176.165 -0.565 RESID 56 (D): CA 54.300 54.300 55.765 -1.465 RESID 56 (D): CB 40.800 40.800 41.342 -0.542 RESID 57 (A): N 124.700 124.700 123.033 1.667 RESID 57 (A): HA 4.540 4.540 4.631 -0.091 RESID 57 (A): CA 51.100 51.100 49.339 1.761 RESID 57 (A): CB 18.200 18.200 19.024 -0.824 RESID 58 (P): HA 4.450 4.450 4.430 0.020 RESID 58 (P): C 177.100 177.100 177.304 -0.204 RESID 58 (P): CA 63.500 63.500 62.848 0.652 RESID 58 (P): CB 31.900 31.900 32.405 -0.505 RESID 59 (S): N 115.500 115.500 117.991 -2.491 RESID 59 (S): HA 4.430 4.430 4.534 -0.104 RESID 59 (S): C 174.500 174.500 174.101 0.399 RESID 59 (S): CA 58.300 58.300 58.265 0.035 RESID 59 (S): CB 63.700 63.700 63.602 0.098 RESID 60 (R): N 123.600 123.600 120.627 2.973 RESID 60 (R): HA 4.390 4.390 4.224 0.166 RESID 60 (R): C 175.300 175.300 174.943 0.357 RESID 60 (R): CA 55.900 55.900 56.569 -0.669 RESID 60 (R): CB 30.800 30.800 30.066 0.734 N HA C CA CB H RESID 3 (M): 1.035 0.529 0.418 0.118 3.093 ----- RESID 4 (C): 5.660 0.470 ----- 0.013 1.519 ----- RESID 5 (P): ----- 0.483 -0.719 -1.125 -2.318 ----- RESID 6 (A): 3.791 0.208 -0.961 -1.141 2.660 ----- RESID 7 (V): 4.063 -0.513 1.373 4.209 -2.169 ----- RESID 8 (S): -2.659 -0.103 -0.040 -0.898 -0.721 ----- RESID 9 (C): -2.952 0.624 2.211 0.543 3.804 ----- RESID 10 (L): 5.758 -0.137 0.292 1.053 -0.254 ----- RESID 11 (Q): -3.273 -0.674 ----- 2.433 -0.156 ----- RESID 12 (P): ----- -0.216 0.114 0.467 -1.167 ----- RESID 13 (E): 1.485 0.017 -0.253 -0.639 3.332 ----- RESID 14 (G): -5.388 ----- 0.151 -0.269 ----- ----- RESID 15 (D): -5.376 0.107 -0.087 -0.115 -0.371 ----- RESID 16 (E): 2.226 0.170 -0.259 -0.388 -0.080 ----- RESID 17 (V): -1.922 -0.162 -1.703 -1.141 1.052 ----- RESID 18 (D): -5.029 0.411 1.124 -0.125 0.075 ----- RESID 19 (W): 1.328 0.165 0.290 2.363 1.404 ----- RESID 20 (V): 2.015 0.323 -3.029 0.281 0.138 ----- RESID 21 (Q): 4.349 0.825 0.643 -1.922 -0.667 ----- RESID 22 (C): 0.844 -0.431 0.365 2.486 3.690 ----- RESID 23 (D): -1.178 0.296 1.524 0.893 1.161 ----- RESID 24 (G): 6.807 ----- 0.780 -1.040 ----- ----- RESID 25 (S): -1.504 -0.389 2.335 2.141 1.756 ----- RESID 26 (C): 1.819 -0.181 2.273 1.592 1.253 ----- RESID 27 (N): -1.514 0.357 0.543 0.378 2.975 ----- RESID 28 (Q): 4.062 0.065 -1.129 1.190 2.375 ----- RESID 29 (W): -3.147 0.379 -0.459 0.099 -0.432 ----- RESID 30 (F): 1.642 0.555 1.750 0.575 0.822 ----- RESID 31 (H): 3.095 -0.518 0.782 1.329 0.322 ----- RESID 32 (Q): 1.818 -0.378 0.811 0.783 -1.840 ----- RESID 33 (V): -0.902 0.138 1.446 -0.207 0.471 ----- RESID 34 (C): 4.252 -0.289 1.455 1.414 2.895 ----- RESID 35 (V): -5.794 0.502 -0.252 -1.064 -0.362 ----- RESID 36 (G): 0.168 ----- 0.233 0.944 ----- ----- RESID 37 (V): -0.465 0.089 -1.753 0.398 1.142 ----- RESID 38 (S): -0.743 0.294 0.194 -1.605 0.941 ----- RESID 39 (P): ----- 0.175 0.777 -0.527 -0.112 ----- RESID 40 (E): -0.720 0.051 -0.482 -0.377 0.299 ----- RESID 41 (M): 1.132 0.025 -0.254 -1.499 0.980 ----- RESID 42 (A): -0.574 -0.233 0.375 -0.153 0.010 ----- RESID 43 (E): -2.288 0.218 -0.463 -0.975 0.456 ----- RESID 44 (K): -1.006 0.158 -1.442 -0.650 0.944 ----- RESID 45 (E): -2.440 0.154 0.314 -0.268 1.805 ----- RESID 46 (D): -4.060 0.344 0.109 -1.062 -0.003 ----- RESID 47 (Y): -0.641 0.229 -2.173 -0.647 1.195 ----- RESID 48 (I): 0.131 0.429 -0.618 -1.405 1.006 ----- RESID 49 (C): 4.665 -0.019 -0.157 1.221 2.780 ----- RESID 50 (V): -7.269 0.184 0.068 -1.688 0.261 ----- RESID 51 (R): 3.161 0.158 0.344 0.259 1.103 ----- RESID 52 (C): 5.379 -0.319 -0.283 1.111 3.856 ----- RESID 53 (T): -0.919 -0.100 -1.319 -1.483 1.140 ----- RESID 54 (V): 1.013 0.210 -1.039 -2.641 1.002 ----- RESID 55 (K): 4.031 0.151 -1.008 -0.956 0.997 ----- RESID 56 (D): -0.021 0.137 -0.565 -1.465 -0.542 ----- RESID 57 (A): 1.667 -0.091 ----- 1.761 -0.824 ----- RESID 58 (P): ----- 0.020 -0.204 0.652 -0.505 ----- RESID 59 (S): -2.491 -0.104 0.399 0.035 0.098 ----- RESID 60 (R): 2.973 0.166 0.357 -0.669 0.734 ----- DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 54 Average Difference: -0.298 +/- 3.279 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 59 Average Difference: -0.082 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 56 Average Difference: -0.025 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 59 Average Difference: -0.046 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 56 Average Difference: -0.765 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.602 0.218 RESID 2 (H): C 174.000 174.000 175.285 -1.285 RESID 2 (H): CA 55.800 55.800 56.284 -0.484 RESID 2 (H): CB 30.400 30.400 29.814 0.587 RESID 3 (M): N 121.100 121.100 122.059 -0.959 RESID 3 (M): HA 5.220 5.220 3.848 1.372 RESID 3 (M): C 176.100 176.100 175.309 0.791 RESID 3 (M): CA 55.800 55.800 57.910 -2.110 RESID 3 (M): CB 34.500 34.500 31.522 2.978 RESID 4 (C): N 129.800 129.800 116.703 13.097 RESID 4 (C): HA 5.230 5.230 4.865 0.365 RESID 4 (C): CA 57.000 57.000 57.167 -0.168 RESID 4 (C): CB 30.200 30.200 29.218 0.982 RESID 5 (P): HA 4.780 4.780 4.471 0.309 RESID 5 (P): C 176.800 176.800 175.396 1.404 RESID 5 (P): CA 63.300 63.300 62.835 0.465 RESID 5 (P): CB 30.100 30.100 30.021 0.079 RESID 6 (A): N 125.200 125.200 123.205 1.995 RESID 6 (A): HA 4.480 4.480 4.344 0.136 RESID 6 (A): C 176.800 176.800 178.016 -1.216 RESID 6 (A): CA 53.300 53.300 50.423 2.877 RESID 6 (A): CB 20.200 20.200 20.712 -0.512 RESID 7 (V): N 121.500 121.500 119.036 2.464 RESID 7 (V): HA 3.730 3.730 3.932 -0.202 RESID 7 (V): C 177.600 177.600 176.715 0.885 RESID 7 (V): CA 66.300 66.300 64.937 1.363 RESID 7 (V): CB 31.300 31.300 32.266 -0.966 RESID 8 (S): N 113.200 113.200 113.186 0.014 RESID 8 (S): HA 4.550 4.550 4.731 -0.181 RESID 8 (S): C 172.900 172.900 172.411 0.489 RESID 8 (S): CA 56.700 56.700 57.770 -1.070 RESID 8 (S): CB 63.300 63.300 65.636 -2.337 RESID 9 (C): N 126.000 126.000 124.094 1.906 RESID 9 (C): HA 5.260 5.260 4.842 0.418 RESID 9 (C): C 177.300 177.300 175.033 2.267 RESID 9 (C): CA 58.200 58.200 58.359 -0.159 RESID 9 (C): CB 29.600 29.600 26.686 2.914 RESID 10 (L): N 135.700 135.700 127.557 8.143 RESID 10 (L): HA 4.180 4.180 4.181 -0.001 RESID 10 (L): C 176.300 176.300 177.560 -1.260 RESID 10 (L): CA 55.900 55.900 56.298 -0.398 RESID 10 (L): CB 41.500 41.500 42.467 -0.966 RESID 11 (Q): N 120.100 120.100 116.583 3.517 RESID 11 (Q): HA 3.870 3.870 3.961 -0.091 RESID 11 (Q): CA 55.400 55.400 55.038 0.362 RESID 11 (Q): CB 28.100 28.100 28.003 0.097 RESID 12 (P): HA 4.230 4.230 4.624 -0.394 RESID 12 (P): C 176.700 176.700 176.275 0.425 RESID 12 (P): CA 62.700 62.700 62.377 0.323 RESID 12 (P): CB 31.300 31.300 32.342 -1.042 RESID 13 (E): N 120.800 120.800 119.277 1.523 RESID 13 (E): HA 4.340 4.340 4.258 0.082 RESID 13 (E): C 176.700 176.700 177.615 -0.915 RESID 13 (E): CA 55.600 55.600 56.570 -0.970 RESID 13 (E): CB 32.100 32.100 29.683 2.417 RESID 14 (G): N 109.000 109.000 115.506 -6.506 RESID 14 (G): C 174.100 174.100 174.084 0.016 RESID 14 (G): CA 44.800 44.800 44.534 0.266 RESID 15 (D): N 118.800 118.800 121.497 -2.697 RESID 15 (D): HA 4.680 4.680 4.438 0.242 RESID 15 (D): C 177.000 177.000 176.859 0.141 RESID 15 (D): CA 55.500 55.500 55.864 -0.364 RESID 15 (D): CB 41.400 41.400 41.624 -0.224 RESID 16 (E): N 120.100 120.100 117.908 2.192 RESID 16 (E): HA 4.560 4.560 4.472 0.088 RESID 16 (E): C 175.400 175.400 174.790 0.610 RESID 16 (E): CA 55.600 55.600 56.010 -0.410 RESID 16 (E): CB 29.200 29.200 30.284 -1.084 RESID 17 (V): N 120.100 120.100 121.774 -1.674 RESID 17 (V): HA 3.960 3.960 4.218 -0.258 RESID 17 (V): C 174.500 174.500 175.141 -0.641 RESID 17 (V): CA 61.600 61.600 61.667 -0.067 RESID 17 (V): CB 33.200 33.200 32.898 0.302 RESID 18 (D): N 122.700 122.700 129.571 -6.871 RESID 18 (D): HA 5.130 5.130 4.841 0.289 RESID 18 (D): C 176.900 176.900 175.266 1.634 RESID 18 (D): CA 54.200 54.200 54.964 -0.764 RESID 18 (D): CB 42.500 42.500 41.702 0.798 RESID 19 (W): N 124.200 124.200 123.089 1.111 RESID 19 (W): HA 5.640 5.640 5.501 0.139 RESID 19 (W): C 176.200 176.200 175.754 0.446 RESID 19 (W): CA 57.300 57.300 55.457 1.843 RESID 19 (W): CB 34.100 34.100 32.615 1.485 RESID 20 (V): N 121.500 121.500 119.211 2.289 RESID 20 (V): HA 4.800 4.800 4.264 0.536 RESID 20 (V): C 170.800 170.800 173.719 -2.919 RESID 20 (V): CA 60.600 60.600 60.202 0.398 RESID 20 (V): CB 35.300 35.300 35.933 -0.633 RESID 21 (Q): N 131.300 131.300 127.107 4.193 RESID 21 (Q): HA 4.480 4.480 3.540 0.940 RESID 21 (Q): C 175.300 175.300 174.630 0.670 RESID 21 (Q): CA 53.600 53.600 55.898 -2.298 RESID 21 (Q): CB 28.300 28.300 28.489 -0.189 RESID 22 (C): N 127.400 127.400 126.191 1.209 RESID 22 (C): HA 4.500 4.500 4.651 -0.151 RESID 22 (C): C 176.100 176.100 176.850 -0.750 RESID 22 (C): CA 60.600 60.600 60.083 0.517 RESID 22 (C): CB 31.300 31.300 27.749 3.551 RESID 23 (D): N 129.200 129.200 119.800 9.400 RESID 23 (D): HA 4.810 4.810 4.317 0.493 RESID 23 (D): C 176.700 176.700 176.622 0.078 RESID 23 (D): CA 55.300 55.300 56.327 -1.027 RESID 23 (D): CB 41.300 41.300 39.693 1.607 RESID 24 (G): N 116.300 116.300 106.538 9.762 RESID 24 (G): C 173.700 173.700 174.766 -1.066 RESID 24 (G): CA 43.700 43.700 44.596 -0.896 RESID 25 (S): N 116.500 116.500 115.355 1.145 RESID 25 (S): HA 4.180 4.180 4.393 -0.213 RESID 25 (S): C 176.600 176.600 174.067 2.533 RESID 25 (S): CA 61.000 61.000 58.326 2.674 RESID 25 (S): CB 63.700 63.700 61.745 1.955 RESID 26 (C): N 122.000 122.000 118.503 3.497 RESID 26 (C): HA 4.400 4.400 4.552 -0.152 RESID 26 (C): C 176.500 176.500 175.474 1.026 RESID 26 (C): CA 60.800 60.800 59.409 1.391 RESID 26 (C): CB 29.600 29.600 28.711 0.889 RESID 27 (N): N 117.000 117.000 120.866 -3.866 RESID 27 (N): HA 4.820 4.820 4.311 0.509 RESID 27 (N): C 174.900 174.900 174.511 0.389 RESID 27 (N): CA 54.800 54.800 56.044 -1.244 RESID 27 (N): CB 39.500 39.500 37.169 2.331 RESID 28 (Q): N 120.700 120.700 120.389 0.311 RESID 28 (Q): HA 4.360 4.360 4.096 0.264 RESID 28 (Q): C 174.600 174.600 175.886 -1.286 RESID 28 (Q): CA 57.100 57.100 56.528 0.572 RESID 28 (Q): CB 31.500 31.500 28.788 2.712 RESID 29 (W): N 119.600 119.600 121.079 -1.479 RESID 29 (W): HA 4.950 4.950 4.714 0.236 RESID 29 (W): C 175.400 175.400 176.262 -0.862 RESID 29 (W): CA 57.100 57.100 57.478 -0.378 RESID 29 (W): CB 30.500 30.500 30.325 0.175 RESID 30 (F): N 119.600 119.600 120.912 -1.312 RESID 30 (F): HA 4.830 4.830 4.290 0.540 RESID 30 (F): C 176.600 176.600 174.739 1.861 RESID 30 (F): CA 56.400 56.400 55.992 0.408 RESID 30 (F): CB 43.000 43.000 42.398 0.602 RESID 31 (H): N 123.600 123.600 121.658 1.942 RESID 31 (H): HA 4.230 4.230 4.904 -0.674 RESID 31 (H): C 177.400 177.400 176.646 0.754 RESID 31 (H): CA 57.100 57.100 55.366 1.734 RESID 31 (H): CB 29.800 29.800 29.901 -0.101 RESID 32 (Q): N 124.100 124.100 121.474 2.626 RESID 32 (Q): HA 3.520 3.520 3.914 -0.394 RESID 32 (Q): C 179.100 179.100 178.271 0.829 RESID 32 (Q): CA 60.600 60.600 59.907 0.693 RESID 32 (Q): CB 26.900 26.900 28.685 -1.785 RESID 33 (V): N 112.800 112.800 112.936 -0.136 RESID 33 (V): HA 4.070 4.070 4.037 0.034 RESID 33 (V): C 178.200 178.200 176.359 1.841 RESID 33 (V): CA 64.400 64.400 64.367 0.033 RESID 33 (V): CB 31.600 31.600 31.212 0.388 RESID 34 (C): N 120.900 120.900 117.927 2.973 RESID 34 (C): HA 4.080 4.080 4.555 -0.475 RESID 34 (C): C 177.100 177.100 175.543 1.557 RESID 34 (C): CA 62.500 62.500 61.140 1.360 RESID 34 (C): CB 29.500 29.500 28.032 1.468 RESID 35 (V): N 106.500 106.500 112.981 -6.481 RESID 35 (V): HA 4.560 4.560 4.411 0.149 RESID 35 (V): C 176.200 176.200 176.034 0.166 RESID 35 (V): CA 60.100 60.100 61.019 -0.919 RESID 35 (V): CB 31.800 31.800 32.197 -0.397 RESID 36 (G): N 109.800 109.800 109.449 0.351 RESID 36 (G): C 174.600 174.600 174.463 0.137 RESID 36 (G): CA 46.900 46.900 45.658 1.242 RESID 37 (V): N 119.000 119.000 120.002 -1.002 RESID 37 (V): HA 4.330 4.330 3.869 0.461 RESID 37 (V): C 174.000 174.000 176.251 -2.251 RESID 37 (V): CA 60.800 60.800 62.329 -1.529 RESID 37 (V): CB 34.200 34.200 32.303 1.897 RESID 38 (S): N 122.000 122.000 123.536 -1.536 RESID 38 (S): HA 4.900 4.900 4.645 0.255 RESID 38 (S): C 174.100 174.100 173.764 0.336 RESID 38 (S): CA 55.500 55.500 56.621 -1.121 RESID 38 (S): CB 63.800 63.800 63.301 0.499 RESID 39 (P): HA 4.360 4.360 4.135 0.225 RESID 39 (P): C 179.300 179.300 178.302 0.998 RESID 39 (P): CA 65.600 65.600 65.467 0.133 RESID 39 (P): CB 31.900 31.900 31.717 0.183 RESID 40 (E): N 116.600 116.600 116.840 -0.240 RESID 40 (E): HA 4.160 4.160 3.996 0.164 RESID 40 (E): C 178.500 178.500 178.389 0.111 RESID 40 (E): CA 59.100 59.100 59.495 -0.396 RESID 40 (E): CB 29.200 29.200 28.842 0.358 RESID 41 (M): N 119.300 119.300 117.253 2.047 RESID 41 (M): HA 4.260 4.260 4.269 -0.009 RESID 41 (M): C 178.200 178.200 178.764 -0.564 RESID 41 (M): CA 57.300 57.300 56.756 0.544 RESID 41 (M): CB 33.400 33.400 31.694 1.706 RESID 42 (A): N 121.900 121.900 120.435 1.465 RESID 42 (A): HA 4.140 4.140 4.105 0.035 RESID 42 (A): C 179.100 179.100 179.259 -0.159 RESID 42 (A): CA 54.400 54.400 54.352 0.048 RESID 42 (A): CB 18.600 18.600 18.551 0.049 RESID 43 (E): N 115.100 115.100 117.015 -1.915 RESID 43 (E): HA 4.330 4.330 4.268 0.062 RESID 43 (E): C 177.600 177.600 178.036 -0.436 RESID 43 (E): CA 57.500 57.500 57.871 -0.371 RESID 43 (E): CB 30.200 30.200 30.125 0.076 RESID 44 (K): N 117.600 117.600 118.377 -0.777 RESID 44 (K): HA 4.330 4.330 4.222 0.108 RESID 44 (K): C 176.200 176.200 175.979 0.221 RESID 44 (K): CA 57.500 57.500 57.174 0.326 RESID 44 (K): CB 34.400 34.400 33.284 1.116 RESID 45 (E): N 118.200 118.200 117.603 0.597 RESID 45 (E): HA 4.630 4.630 4.009 0.621 RESID 45 (E): C 175.400 175.400 175.778 -0.378 RESID 45 (E): CA 54.900 54.900 57.889 -2.989 RESID 45 (E): CB 32.020 32.020 28.347 3.673 RESID 46 (D): N 121.600 121.600 115.329 6.271 RESID 46 (D): HA 4.780 4.780 4.224 0.556 RESID 46 (D): C 175.900 175.900 175.574 0.326 RESID 46 (D): CA 54.200 54.200 55.561 -1.361 RESID 46 (D): CB 41.000 41.000 40.247 0.753 RESID 47 (Y): N 124.600 124.600 121.685 2.915 RESID 47 (Y): HA 4.550 4.550 4.408 0.142 RESID 47 (Y): C 172.200 172.200 173.576 -1.376 RESID 47 (Y): CA 58.000 58.000 58.777 -0.777 RESID 47 (Y): CB 39.800 39.800 37.399 2.401 RESID 48 (I): N 128.000 128.000 126.463 1.537 RESID 48 (I): HA 4.470 4.470 4.195 0.275 RESID 48 (I): C 174.800 174.800 175.208 -0.408 RESID 48 (I): CA 58.600 58.600 59.434 -0.834 RESID 48 (I): CB 38.300 38.300 39.483 -1.183 RESID 49 (C): N 130.100 130.100 125.473 4.627 RESID 49 (C): HA 4.160 4.160 3.954 0.206 RESID 49 (C): C 176.400 176.400 176.750 -0.350 RESID 49 (C): CA 58.500 58.500 58.677 -0.177 RESID 49 (C): CB 31.800 31.800 26.284 5.516 RESID 50 (V): N 116.100 116.100 124.931 -8.831 RESID 50 (V): HA 3.800 3.800 3.487 0.313 RESID 50 (V): C 177.900 177.900 178.015 -0.115 RESID 50 (V): CA 65.300 65.300 66.244 -0.944 RESID 50 (V): CB 31.800 31.800 31.572 0.228 RESID 51 (R): N 121.800 121.800 119.278 2.522 RESID 51 (R): HA 4.240 4.240 4.099 0.141 RESID 51 (R): C 178.900 178.900 178.694 0.206 RESID 51 (R): CA 59.000 59.000 58.956 0.044 RESID 51 (R): CB 30.300 30.300 29.627 0.673 RESID 52 (C): N 123.700 123.700 118.097 5.603 RESID 52 (C): HA 4.020 4.020 4.402 -0.382 RESID 52 (C): C 176.500 176.500 176.599 -0.099 RESID 52 (C): CA 63.400 63.400 61.689 1.711 RESID 52 (C): CB 30.100 30.100 26.047 4.053 RESID 53 (T): N 115.800 115.800 116.689 -0.889 RESID 53 (T): HA 3.860 3.860 3.983 -0.123 RESID 53 (T): C 174.900 174.900 176.821 -1.921 RESID 53 (T): CA 65.200 65.200 65.967 -0.767 RESID 53 (T): CB 69.400 69.400 68.588 0.812 RESID 54 (V): N 120.900 120.900 121.168 -0.268 RESID 54 (V): HA 4.020 4.020 3.783 0.237 RESID 54 (V): C 176.600 176.600 176.236 0.364 RESID 54 (V): CA 63.200 63.200 65.600 -2.400 RESID 54 (V): CB 32.400 32.400 31.738 0.662 RESID 55 (K): N 123.100 123.100 117.488 5.612 RESID 55 (K): HA 4.210 4.210 4.501 -0.291 RESID 55 (K): C 176.700 176.700 176.957 -0.257 RESID 55 (K): CA 57.200 57.200 55.017 2.183 RESID 55 (K): CB 33.100 33.100 32.310 0.790 RESID 56 (D): N 119.600 119.600 121.624 -2.024 RESID 56 (D): HA 4.580 4.580 4.422 0.158 RESID 56 (D): C 175.600 175.600 175.364 0.236 RESID 56 (D): CA 54.300 54.300 56.446 -2.146 RESID 56 (D): CB 40.800 40.800 41.324 -0.524 RESID 57 (A): N 124.700 124.700 121.569 3.131 RESID 57 (A): HA 4.540 4.540 4.697 -0.157 RESID 57 (A): CA 51.100 51.100 49.307 1.793 RESID 57 (A): CB 18.200 18.200 19.228 -1.028 RESID 58 (P): HA 4.450 4.450 4.530 -0.080 RESID 58 (P): C 177.100 177.100 176.122 0.978 RESID 58 (P): CA 63.500 63.500 63.216 0.284 RESID 58 (P): CB 31.900 31.900 30.722 1.178 RESID 59 (S): N 115.500 115.500 120.218 -4.718 RESID 59 (S): HA 4.430 4.430 4.607 -0.177 RESID 59 (S): C 174.500 174.500 174.117 0.383 RESID 59 (S): CA 58.300 58.300 58.438 -0.138 RESID 59 (S): CB 63.700 63.700 64.494 -0.794 RESID 60 (R): N 123.600 123.600 120.281 3.319 RESID 60 (R): HA 4.390 4.390 4.685 -0.295 RESID 60 (R): C 175.300 175.300 174.598 0.702 RESID 60 (R): CA 55.900 55.900 55.839 0.061 RESID 60 (R): CB 30.800 30.800 31.624 -0.824 N HA C CA CB H RESID 3 (M): -0.959 1.372 0.791 -2.110 2.978 ----- RESID 4 (C): 13.097 0.365 ----- -0.168 0.982 ----- RESID 5 (P): ----- 0.309 1.404 0.465 0.079 ----- RESID 6 (A): 1.995 0.136 -1.216 2.877 -0.512 ----- RESID 7 (V): 2.464 -0.202 0.885 1.363 -0.966 ----- RESID 8 (S): 0.014 -0.181 0.489 -1.070 -2.337 ----- RESID 9 (C): 1.906 0.418 2.267 -0.159 2.914 ----- RESID 10 (L): 8.143 -0.001 -1.260 -0.398 -0.966 ----- RESID 11 (Q): 3.517 -0.091 ----- 0.362 0.097 ----- RESID 12 (P): ----- -0.394 0.425 0.323 -1.042 ----- RESID 13 (E): 1.523 0.082 -0.915 -0.970 2.417 ----- RESID 14 (G): -6.506 ----- 0.016 0.266 ----- ----- RESID 15 (D): -2.697 0.242 0.141 -0.364 -0.224 ----- RESID 16 (E): 2.192 0.088 0.610 -0.410 -1.084 ----- RESID 17 (V): -1.674 -0.258 -0.641 -0.067 0.302 ----- RESID 18 (D): -6.871 0.289 1.634 -0.764 0.798 ----- RESID 19 (W): 1.111 0.139 0.446 1.843 1.485 ----- RESID 20 (V): 2.289 0.536 -2.919 0.398 -0.633 ----- RESID 21 (Q): 4.193 0.940 0.670 -2.298 -0.189 ----- RESID 22 (C): 1.209 -0.151 -0.750 0.517 3.551 ----- RESID 23 (D): 9.400 0.493 0.078 -1.027 1.607 ----- RESID 24 (G): 9.762 ----- -1.066 -0.896 ----- ----- RESID 25 (S): 1.145 -0.213 2.533 2.674 1.955 ----- RESID 26 (C): 3.497 -0.152 1.026 1.391 0.889 ----- RESID 27 (N): -3.866 0.509 0.389 -1.244 2.331 ----- RESID 28 (Q): 0.311 0.264 -1.286 0.572 2.712 ----- RESID 29 (W): -1.479 0.236 -0.862 -0.378 0.175 ----- RESID 30 (F): -1.312 0.540 1.861 0.408 0.602 ----- RESID 31 (H): 1.942 -0.674 0.754 1.734 -0.101 ----- RESID 32 (Q): 2.626 -0.394 0.829 0.693 -1.785 ----- RESID 33 (V): -0.136 0.034 1.841 0.033 0.388 ----- RESID 34 (C): 2.973 -0.475 1.557 1.360 1.468 ----- RESID 35 (V): -6.481 0.149 0.166 -0.919 -0.397 ----- RESID 36 (G): 0.351 ----- 0.137 1.242 ----- ----- RESID 37 (V): -1.002 0.461 -2.251 -1.529 1.897 ----- RESID 38 (S): -1.536 0.255 0.336 -1.121 0.499 ----- RESID 39 (P): ----- 0.225 0.998 0.133 0.183 ----- RESID 40 (E): -0.240 0.164 0.111 -0.396 0.358 ----- RESID 41 (M): 2.047 -0.009 -0.564 0.544 1.706 ----- RESID 42 (A): 1.465 0.035 -0.159 0.048 0.049 ----- RESID 43 (E): -1.915 0.062 -0.436 -0.371 0.076 ----- RESID 44 (K): -0.777 0.108 0.221 0.326 1.116 ----- RESID 45 (E): 0.597 0.621 -0.378 -2.989 3.673 ----- RESID 46 (D): 6.271 0.556 0.326 -1.361 0.753 ----- RESID 47 (Y): 2.915 0.142 -1.376 -0.777 2.401 ----- RESID 48 (I): 1.537 0.275 -0.408 -0.834 -1.183 ----- RESID 49 (C): 4.627 0.206 -0.350 -0.177 5.516 ----- RESID 50 (V): -8.831 0.313 -0.115 -0.944 0.228 ----- RESID 51 (R): 2.522 0.141 0.206 0.044 0.673 ----- RESID 52 (C): 5.603 -0.382 -0.099 1.711 4.053 ----- RESID 53 (T): -0.889 -0.123 -1.921 -0.767 0.812 ----- RESID 54 (V): -0.268 0.237 0.364 -2.400 0.662 ----- RESID 55 (K): 5.612 -0.291 -0.257 2.183 0.790 ----- RESID 56 (D): -2.024 0.158 0.236 -2.146 -0.524 ----- RESID 57 (A): 3.131 -0.157 ----- 1.793 -1.028 ----- RESID 58 (P): ----- -0.080 0.978 0.284 1.178 ----- RESID 59 (S): -4.718 -0.177 0.383 -0.138 -0.794 ----- RESID 60 (R): 3.319 -0.295 0.702 0.061 -0.824 ----- DATA CS_STAT_INFO N RMS: 4.208 ppm Count: 54 Average Difference: -1.132 +/- 4.091 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 59 Average Difference: -0.111 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 56 Average Difference: -0.095 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 59 Average Difference: 0.068 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 56 Average Difference: -0.721 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.891 -0.071 RESID 2 (H): C 174.000 174.000 174.192 -0.192 RESID 2 (H): CA 55.800 55.800 55.643 0.157 RESID 2 (H): CB 30.400 30.400 30.360 0.040 RESID 3 (M): N 121.100 121.100 124.323 -3.223 RESID 3 (M): HA 5.220 5.220 4.474 0.746 RESID 3 (M): C 176.100 176.100 176.222 -0.122 RESID 3 (M): CA 55.800 55.800 55.060 0.740 RESID 3 (M): CB 34.500 34.500 32.800 1.700 RESID 4 (C): N 129.800 129.800 124.966 4.834 RESID 4 (C): HA 5.230 5.230 4.286 0.944 RESID 4 (C): CA 57.000 57.000 57.904 -0.904 RESID 4 (C): CB 30.200 30.200 26.491 3.709 RESID 5 (P): HA 4.780 4.780 4.307 0.473 RESID 5 (P): C 176.800 176.800 177.072 -0.272 RESID 5 (P): CA 63.300 63.300 64.050 -0.750 RESID 5 (P): CB 30.100 30.100 32.483 -2.383 RESID 6 (A): N 125.200 125.200 118.092 7.108 RESID 6 (A): HA 4.480 4.480 3.863 0.617 RESID 6 (A): C 176.800 176.800 178.039 -1.239 RESID 6 (A): CA 53.300 53.300 53.102 0.198 RESID 6 (A): CB 20.200 20.200 17.854 2.346 RESID 7 (V): N 121.500 121.500 113.047 8.453 RESID 7 (V): HA 3.730 3.730 3.519 0.211 RESID 7 (V): C 177.600 177.600 176.084 1.516 RESID 7 (V): CA 66.300 66.300 64.790 1.510 RESID 7 (V): CB 31.300 31.300 31.064 0.236 RESID 8 (S): N 113.200 113.200 117.411 -4.211 RESID 8 (S): HA 4.550 4.550 4.659 -0.109 RESID 8 (S): C 172.900 172.900 173.245 -0.345 RESID 8 (S): CA 56.700 56.700 57.740 -1.040 RESID 8 (S): CB 63.300 63.300 62.450 0.850 RESID 9 (C): N 126.000 126.000 126.859 -0.859 RESID 9 (C): HA 5.260 5.260 4.583 0.677 RESID 9 (C): C 177.300 177.300 175.111 2.189 RESID 9 (C): CA 58.200 58.200 57.872 0.328 RESID 9 (C): CB 29.600 29.600 25.682 3.918 RESID 10 (L): N 135.700 135.700 129.470 6.230 RESID 10 (L): HA 4.180 4.180 4.194 -0.014 RESID 10 (L): C 176.300 176.300 176.143 0.157 RESID 10 (L): CA 55.900 55.900 55.531 0.369 RESID 10 (L): CB 41.500 41.500 41.544 -0.044 RESID 11 (Q): N 120.100 120.100 123.167 -3.067 RESID 11 (Q): HA 3.870 3.870 4.611 -0.741 RESID 11 (Q): CA 55.400 55.400 52.359 3.041 RESID 11 (Q): CB 28.100 28.100 28.065 0.035 RESID 12 (P): HA 4.230 4.230 4.300 -0.070 RESID 12 (P): C 176.700 176.700 176.824 -0.124 RESID 12 (P): CA 62.700 62.700 62.759 -0.059 RESID 12 (P): CB 31.300 31.300 32.366 -1.066 RESID 13 (E): N 120.800 120.800 121.563 -0.763 RESID 13 (E): HA 4.340 4.340 4.037 0.303 RESID 13 (E): C 176.700 176.700 176.881 -0.181 RESID 13 (E): CA 55.600 55.600 56.608 -1.008 RESID 13 (E): CB 32.100 32.100 27.959 4.141 RESID 14 (G): N 109.000 109.000 115.934 -6.934 RESID 14 (G): C 174.100 174.100 173.861 0.239 RESID 14 (G): CA 44.800 44.800 44.713 0.087 RESID 15 (D): N 118.800 118.800 121.906 -3.106 RESID 15 (D): HA 4.680 4.680 4.756 -0.076 RESID 15 (D): C 177.000 177.000 175.559 1.441 RESID 15 (D): CA 55.500 55.500 53.859 1.641 RESID 15 (D): CB 41.400 41.400 39.947 1.453 RESID 16 (E): N 120.100 120.100 124.723 -4.623 RESID 16 (E): HA 4.560 4.560 4.443 0.117 RESID 16 (E): C 175.400 175.400 175.181 0.219 RESID 16 (E): CA 55.600 55.600 56.743 -1.143 RESID 16 (E): CB 29.200 29.200 30.080 -0.880 RESID 17 (V): N 120.100 120.100 116.452 3.648 RESID 17 (V): HA 3.960 3.960 4.523 -0.563 RESID 17 (V): C 174.500 174.500 174.965 -0.465 RESID 17 (V): CA 61.600 61.600 59.743 1.857 RESID 17 (V): CB 33.200 33.200 35.137 -1.937 RESID 18 (D): N 122.700 122.700 122.414 0.286 RESID 18 (D): HA 5.130 5.130 4.835 0.295 RESID 18 (D): C 176.900 176.900 175.632 1.268 RESID 18 (D): CA 54.200 54.200 54.993 -0.793 RESID 18 (D): CB 42.500 42.500 41.623 0.877 RESID 19 (W): N 124.200 124.200 121.274 2.926 RESID 19 (W): HA 5.640 5.640 5.474 0.166 RESID 19 (W): C 176.200 176.200 176.087 0.113 RESID 19 (W): CA 57.300 57.300 55.176 2.124 RESID 19 (W): CB 34.100 34.100 32.633 1.468 RESID 20 (V): N 121.500 121.500 118.707 2.793 RESID 20 (V): HA 4.800 4.800 4.367 0.433 RESID 20 (V): C 170.800 170.800 173.290 -2.490 RESID 20 (V): CA 60.600 60.600 60.791 -0.191 RESID 20 (V): CB 35.300 35.300 36.218 -0.918 RESID 21 (Q): N 131.300 131.300 126.711 4.589 RESID 21 (Q): HA 4.480 4.480 4.644 -0.164 RESID 21 (Q): C 175.300 175.300 174.078 1.222 RESID 21 (Q): CA 53.600 53.600 54.294 -0.694 RESID 21 (Q): CB 28.300 28.300 30.644 -2.344 RESID 22 (C): N 127.400 127.400 127.870 -0.470 RESID 22 (C): HA 4.500 4.500 5.179 -0.679 RESID 22 (C): C 176.100 176.100 173.778 2.322 RESID 22 (C): CA 60.600 60.600 56.219 4.381 RESID 22 (C): CB 31.300 31.300 26.691 4.609 RESID 23 (D): N 129.200 129.200 127.275 1.925 RESID 23 (D): HA 4.810 4.810 4.670 0.140 RESID 23 (D): C 176.700 176.700 175.593 1.107 RESID 23 (D): CA 55.300 55.300 54.390 0.910 RESID 23 (D): CB 41.300 41.300 40.360 0.940 RESID 24 (G): N 116.300 116.300 111.330 4.970 RESID 24 (G): C 173.700 173.700 173.559 0.141 RESID 24 (G): CA 43.700 43.700 45.831 -2.131 RESID 25 (S): N 116.500 116.500 115.977 0.523 RESID 25 (S): HA 4.180 4.180 4.868 -0.688 RESID 25 (S): C 176.600 176.600 173.344 3.256 RESID 25 (S): CA 61.000 61.000 57.910 3.090 RESID 25 (S): CB 63.700 63.700 62.504 1.196 RESID 26 (C): N 122.000 122.000 119.207 2.793 RESID 26 (C): HA 4.400 4.400 4.563 -0.163 RESID 26 (C): C 176.500 176.500 173.657 2.843 RESID 26 (C): CA 60.800 60.800 59.264 1.536 RESID 26 (C): CB 29.600 29.600 29.175 0.425 RESID 27 (N): N 117.000 117.000 116.549 0.451 RESID 27 (N): HA 4.820 4.820 4.452 0.368 RESID 27 (N): C 174.900 174.900 174.279 0.621 RESID 27 (N): CA 54.800 54.800 54.799 0.001 RESID 27 (N): CB 39.500 39.500 37.013 2.487 RESID 28 (Q): N 120.700 120.700 116.468 4.232 RESID 28 (Q): HA 4.360 4.360 4.485 -0.125 RESID 28 (Q): C 174.600 174.600 174.709 -0.109 RESID 28 (Q): CA 57.100 57.100 53.992 3.108 RESID 28 (Q): CB 31.500 31.500 31.200 0.300 RESID 29 (W): N 119.600 119.600 119.235 0.365 RESID 29 (W): HA 4.950 4.950 4.806 0.144 RESID 29 (W): C 175.400 175.400 176.153 -0.753 RESID 29 (W): CA 57.100 57.100 56.962 0.138 RESID 29 (W): CB 30.500 30.500 30.458 0.042 RESID 30 (F): N 119.600 119.600 121.192 -1.592 RESID 30 (F): HA 4.830 4.830 4.330 0.500 RESID 30 (F): C 176.600 176.600 174.927 1.673 RESID 30 (F): CA 56.400 56.400 55.773 0.627 RESID 30 (F): CB 43.000 43.000 42.603 0.397 RESID 31 (H): N 123.600 123.600 121.657 1.943 RESID 31 (H): HA 4.230 4.230 4.597 -0.367 RESID 31 (H): C 177.400 177.400 176.330 1.070 RESID 31 (H): CA 57.100 57.100 55.972 1.128 RESID 31 (H): CB 29.800 29.800 29.708 0.092 RESID 32 (Q): N 124.100 124.100 122.287 1.813 RESID 32 (Q): HA 3.520 3.520 3.972 -0.452 RESID 32 (Q): C 179.100 179.100 177.925 1.175 RESID 32 (Q): CA 60.600 60.600 59.847 0.753 RESID 32 (Q): CB 26.900 26.900 29.037 -2.137 RESID 33 (V): N 112.800 112.800 111.911 0.889 RESID 33 (V): HA 4.070 4.070 3.784 0.286 RESID 33 (V): C 178.200 178.200 176.525 1.675 RESID 33 (V): CA 64.400 64.400 64.211 0.189 RESID 33 (V): CB 31.600 31.600 31.463 0.137 RESID 34 (C): N 120.900 120.900 118.097 2.803 RESID 34 (C): HA 4.080 4.080 4.390 -0.310 RESID 34 (C): C 177.100 177.100 177.072 0.028 RESID 34 (C): CA 62.500 62.500 61.810 0.690 RESID 34 (C): CB 29.500 29.500 27.069 2.431 RESID 35 (V): N 106.500 106.500 115.402 -8.902 RESID 35 (V): HA 4.560 4.560 4.087 0.473 RESID 35 (V): C 176.200 176.200 176.167 0.033 RESID 35 (V): CA 60.100 60.100 62.181 -2.081 RESID 35 (V): CB 31.800 31.800 31.478 0.322 RESID 36 (G): N 109.800 109.800 108.410 1.390 RESID 36 (G): C 174.600 174.600 174.730 -0.130 RESID 36 (G): CA 46.900 46.900 45.693 1.207 RESID 37 (V): N 119.000 119.000 118.070 0.930 RESID 37 (V): HA 4.330 4.330 3.868 0.462 RESID 37 (V): C 174.000 174.000 175.628 -1.628 RESID 37 (V): CA 60.800 60.800 61.903 -1.103 RESID 37 (V): CB 34.200 34.200 32.733 1.467 RESID 38 (S): N 122.000 122.000 123.753 -1.753 RESID 38 (S): HA 4.900 4.900 4.562 0.338 RESID 38 (S): C 174.100 174.100 174.439 -0.339 RESID 38 (S): CA 55.500 55.500 57.570 -2.070 RESID 38 (S): CB 63.800 63.800 63.387 0.413 RESID 39 (P): HA 4.360 4.360 4.228 0.132 RESID 39 (P): C 179.300 179.300 178.748 0.552 RESID 39 (P): CA 65.600 65.600 65.328 0.272 RESID 39 (P): CB 31.900 31.900 31.813 0.087 RESID 40 (E): N 116.600 116.600 118.181 -1.581 RESID 40 (E): HA 4.160 4.160 4.056 0.104 RESID 40 (E): C 178.500 178.500 178.687 -0.187 RESID 40 (E): CA 59.100 59.100 59.560 -0.460 RESID 40 (E): CB 29.200 29.200 29.107 0.093 RESID 41 (M): N 119.300 119.300 117.707 1.593 RESID 41 (M): HA 4.260 4.260 4.324 -0.064 RESID 41 (M): C 178.200 178.200 178.366 -0.166 RESID 41 (M): CA 57.300 57.300 56.182 1.118 RESID 41 (M): CB 33.400 33.400 31.571 1.829 RESID 42 (A): N 121.900 121.900 122.174 -0.274 RESID 42 (A): HA 4.140 4.140 3.989 0.151 RESID 42 (A): C 179.100 179.100 179.315 -0.215 RESID 42 (A): CA 54.400 54.400 55.262 -0.862 RESID 42 (A): CB 18.600 18.600 18.305 0.295 RESID 43 (E): N 115.100 115.100 117.175 -2.075 RESID 43 (E): HA 4.330 4.330 4.155 0.175 RESID 43 (E): C 177.600 177.600 178.412 -0.812 RESID 43 (E): CA 57.500 57.500 58.268 -0.768 RESID 43 (E): CB 30.200 30.200 29.692 0.508 RESID 44 (K): N 117.600 117.600 118.111 -0.511 RESID 44 (K): HA 4.330 4.330 4.224 0.106 RESID 44 (K): C 176.200 176.200 176.069 0.131 RESID 44 (K): CA 57.500 57.500 56.932 0.568 RESID 44 (K): CB 34.400 34.400 32.792 1.608 RESID 45 (E): N 118.200 118.200 113.245 4.955 RESID 45 (E): HA 4.630 4.630 4.046 0.584 RESID 45 (E): C 175.400 175.400 174.513 0.887 RESID 45 (E): CA 54.900 54.900 57.687 -2.787 RESID 45 (E): CB 32.020 32.020 27.883 4.137 RESID 46 (D): N 121.600 121.600 118.841 2.759 RESID 46 (D): HA 4.780 4.780 4.910 -0.130 RESID 46 (D): C 175.900 175.900 174.541 1.359 RESID 46 (D): CA 54.200 54.200 53.387 0.813 RESID 46 (D): CB 41.000 41.000 41.994 -0.994 RESID 47 (Y): N 124.600 124.600 127.268 -2.668 RESID 47 (Y): HA 4.550 4.550 4.825 -0.275 RESID 47 (Y): C 172.200 172.200 173.215 -1.015 RESID 47 (Y): CA 58.000 58.000 56.981 1.019 RESID 47 (Y): CB 39.800 39.800 40.188 -0.388 RESID 48 (I): N 128.000 128.000 127.755 0.245 RESID 48 (I): HA 4.470 4.470 4.141 0.329 RESID 48 (I): C 174.800 174.800 175.609 -0.809 RESID 48 (I): CA 58.600 58.600 58.972 -0.372 RESID 48 (I): CB 38.300 38.300 37.816 0.484 RESID 49 (C): N 130.100 130.100 127.047 3.053 RESID 49 (C): HA 4.160 4.160 3.920 0.240 RESID 49 (C): C 176.400 176.400 176.690 -0.290 RESID 49 (C): CA 58.500 58.500 59.403 -0.903 RESID 49 (C): CB 31.800 31.800 27.101 4.699 RESID 50 (V): N 116.100 116.100 121.415 -5.315 RESID 50 (V): HA 3.800 3.800 3.629 0.171 RESID 50 (V): C 177.900 177.900 177.959 -0.059 RESID 50 (V): CA 65.300 65.300 66.516 -1.216 RESID 50 (V): CB 31.800 31.800 31.443 0.357 RESID 51 (R): N 121.800 121.800 120.160 1.640 RESID 51 (R): HA 4.240 4.240 4.038 0.202 RESID 51 (R): C 178.900 178.900 178.461 0.439 RESID 51 (R): CA 59.000 59.000 58.879 0.121 RESID 51 (R): CB 30.300 30.300 29.082 1.218 RESID 52 (C): N 123.700 123.700 115.570 8.130 RESID 52 (C): HA 4.020 4.020 4.355 -0.335 RESID 52 (C): C 176.500 176.500 176.920 -0.420 RESID 52 (C): CA 63.400 63.400 61.014 2.386 RESID 52 (C): CB 30.100 30.100 26.017 4.083 RESID 53 (T): N 115.800 115.800 116.228 -0.428 RESID 53 (T): HA 3.860 3.860 4.103 -0.243 RESID 53 (T): C 174.900 174.900 176.506 -1.606 RESID 53 (T): CA 65.200 65.200 65.952 -0.752 RESID 53 (T): CB 69.400 69.400 68.959 0.441 RESID 54 (V): N 120.900 120.900 120.379 0.521 RESID 54 (V): HA 4.020 4.020 3.753 0.267 RESID 54 (V): C 176.600 176.600 177.199 -0.599 RESID 54 (V): CA 63.200 63.200 64.700 -1.500 RESID 54 (V): CB 32.400 32.400 30.752 1.648 RESID 55 (K): N 123.100 123.100 118.822 4.278 RESID 55 (K): HA 4.210 4.210 4.046 0.164 RESID 55 (K): C 176.700 176.700 176.982 -0.282 RESID 55 (K): CA 57.200 57.200 58.739 -1.540 RESID 55 (K): CB 33.100 33.100 32.754 0.346 RESID 56 (D): N 119.600 119.600 115.493 4.107 RESID 56 (D): HA 4.580 4.580 4.611 -0.031 RESID 56 (D): C 175.600 175.600 174.732 0.868 RESID 56 (D): CA 54.300 54.300 54.365 -0.065 RESID 56 (D): CB 40.800 40.800 42.746 -1.946 RESID 57 (A): N 124.700 124.700 123.446 1.254 RESID 57 (A): HA 4.540 4.540 4.102 0.438 RESID 57 (A): CA 51.100 51.100 52.293 -1.193 RESID 57 (A): CB 18.200 18.200 17.893 0.307 RESID 58 (P): HA 4.450 4.450 4.540 -0.090 RESID 58 (P): C 177.100 177.100 176.296 0.804 RESID 58 (P): CA 63.500 63.500 63.109 0.391 RESID 58 (P): CB 31.900 31.900 30.628 1.272 RESID 59 (S): N 115.500 115.500 116.042 -0.542 RESID 59 (S): HA 4.430 4.430 4.317 0.113 RESID 59 (S): C 174.500 174.500 174.829 -0.329 RESID 59 (S): CA 58.300 58.300 59.215 -0.915 RESID 59 (S): CB 63.700 63.700 63.337 0.363 RESID 60 (R): N 123.600 123.600 123.683 -0.083 RESID 60 (R): HA 4.390 4.390 4.238 0.152 RESID 60 (R): C 175.300 175.300 175.607 -0.307 RESID 60 (R): CA 55.900 55.900 56.326 -0.426 RESID 60 (R): CB 30.800 30.800 29.180 1.620 N HA C CA CB H RESID 3 (M): -3.223 0.746 -0.122 0.740 1.700 ----- RESID 4 (C): 4.834 0.944 ----- -0.904 3.709 ----- RESID 5 (P): ----- 0.473 -0.272 -0.750 -2.383 ----- RESID 6 (A): 7.108 0.617 -1.239 0.198 2.346 ----- RESID 7 (V): 8.453 0.211 1.516 1.510 0.236 ----- RESID 8 (S): -4.211 -0.109 -0.345 -1.040 0.850 ----- RESID 9 (C): -0.859 0.677 2.189 0.328 3.918 ----- RESID 10 (L): 6.230 -0.014 0.157 0.369 -0.044 ----- RESID 11 (Q): -3.067 -0.741 ----- 3.041 0.035 ----- RESID 12 (P): ----- -0.070 -0.124 -0.059 -1.066 ----- RESID 13 (E): -0.763 0.303 -0.181 -1.008 4.141 ----- RESID 14 (G): -6.934 ----- 0.239 0.087 ----- ----- RESID 15 (D): -3.106 -0.076 1.441 1.641 1.453 ----- RESID 16 (E): -4.623 0.117 0.219 -1.143 -0.880 ----- RESID 17 (V): 3.648 -0.563 -0.465 1.857 -1.937 ----- RESID 18 (D): 0.286 0.295 1.268 -0.793 0.877 ----- RESID 19 (W): 2.926 0.166 0.113 2.124 1.468 ----- RESID 20 (V): 2.793 0.433 -2.490 -0.191 -0.918 ----- RESID 21 (Q): 4.589 -0.164 1.222 -0.694 -2.344 ----- RESID 22 (C): -0.470 -0.679 2.322 4.381 4.609 ----- RESID 23 (D): 1.925 0.140 1.107 0.910 0.940 ----- RESID 24 (G): 4.970 ----- 0.141 -2.131 ----- ----- RESID 25 (S): 0.523 -0.688 3.256 3.090 1.196 ----- RESID 26 (C): 2.793 -0.163 2.843 1.536 0.425 ----- RESID 27 (N): 0.451 0.368 0.621 0.001 2.487 ----- RESID 28 (Q): 4.232 -0.125 -0.109 3.108 0.300 ----- RESID 29 (W): 0.365 0.144 -0.753 0.138 0.042 ----- RESID 30 (F): -1.592 0.500 1.673 0.627 0.397 ----- RESID 31 (H): 1.943 -0.367 1.070 1.128 0.092 ----- RESID 32 (Q): 1.813 -0.452 1.175 0.753 -2.137 ----- RESID 33 (V): 0.889 0.286 1.675 0.189 0.137 ----- RESID 34 (C): 2.803 -0.310 0.028 0.690 2.431 ----- RESID 35 (V): -8.902 0.473 0.033 -2.081 0.322 ----- RESID 36 (G): 1.390 ----- -0.130 1.207 ----- ----- RESID 37 (V): 0.930 0.462 -1.628 -1.103 1.467 ----- RESID 38 (S): -1.753 0.338 -0.339 -2.070 0.413 ----- RESID 39 (P): ----- 0.132 0.552 0.272 0.087 ----- RESID 40 (E): -1.581 0.104 -0.187 -0.460 0.093 ----- RESID 41 (M): 1.593 -0.064 -0.166 1.118 1.829 ----- RESID 42 (A): -0.274 0.151 -0.215 -0.862 0.295 ----- RESID 43 (E): -2.075 0.175 -0.812 -0.768 0.508 ----- RESID 44 (K): -0.511 0.106 0.131 0.568 1.608 ----- RESID 45 (E): 4.955 0.584 0.887 -2.787 4.137 ----- RESID 46 (D): 2.759 -0.130 1.359 0.813 -0.994 ----- RESID 47 (Y): -2.668 -0.275 -1.015 1.019 -0.388 ----- RESID 48 (I): 0.245 0.329 -0.809 -0.372 0.484 ----- RESID 49 (C): 3.053 0.240 -0.290 -0.903 4.699 ----- RESID 50 (V): -5.315 0.171 -0.059 -1.216 0.357 ----- RESID 51 (R): 1.640 0.202 0.439 0.121 1.218 ----- RESID 52 (C): 8.130 -0.335 -0.420 2.386 4.083 ----- RESID 53 (T): -0.428 -0.243 -1.606 -0.752 0.441 ----- RESID 54 (V): 0.521 0.267 -0.599 -1.500 1.648 ----- RESID 55 (K): 4.278 0.164 -0.282 -1.540 0.346 ----- RESID 56 (D): 4.107 -0.031 0.868 -0.065 -1.946 ----- RESID 57 (A): 1.254 0.438 ----- -1.193 0.307 ----- RESID 58 (P): ----- -0.090 0.804 0.391 1.272 ----- RESID 59 (S): -0.542 0.113 -0.329 -0.915 0.363 ----- RESID 60 (R): -0.083 0.152 -0.307 -0.426 1.620 ----- DATA CS_STAT_INFO N RMS: 3.611 ppm Count: 54 Average Difference: -0.842 +/- 3.544 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 59 Average Difference: -0.090 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 56 Average Difference: -0.248 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 59 Average Difference: -0.149 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 56 Average Difference: -0.828 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.817 0.003 RESID 2 (H): C 174.000 174.000 175.152 -1.152 RESID 2 (H): CA 55.800 55.800 55.956 -0.157 RESID 2 (H): CB 30.400 30.400 29.366 1.034 RESID 3 (M): N 121.100 121.100 122.992 -1.892 RESID 3 (M): HA 5.220 5.220 4.425 0.795 RESID 3 (M): C 176.100 176.100 175.869 0.231 RESID 3 (M): CA 55.800 55.800 56.003 -0.203 RESID 3 (M): CB 34.500 34.500 33.454 1.046 RESID 4 (C): N 129.800 129.800 117.070 12.730 RESID 4 (C): HA 5.230 5.230 4.855 0.375 RESID 4 (C): CA 57.000 57.000 57.788 -0.788 RESID 4 (C): CB 30.200 30.200 28.500 1.700 RESID 5 (P): HA 4.780 4.780 4.456 0.324 RESID 5 (P): C 176.800 176.800 176.892 -0.092 RESID 5 (P): CA 63.300 63.300 64.256 -0.956 RESID 5 (P): CB 30.100 30.100 32.610 -2.510 RESID 6 (A): N 125.200 125.200 118.679 6.521 RESID 6 (A): HA 4.480 4.480 4.061 0.419 RESID 6 (A): C 176.800 176.800 177.950 -1.150 RESID 6 (A): CA 53.300 53.300 53.449 -0.149 RESID 6 (A): CB 20.200 20.200 17.912 2.288 RESID 7 (V): N 121.500 121.500 114.321 7.179 RESID 7 (V): HA 3.730 3.730 3.552 0.178 RESID 7 (V): C 177.600 177.600 176.309 1.291 RESID 7 (V): CA 66.300 66.300 65.066 1.234 RESID 7 (V): CB 31.300 31.300 30.500 0.800 RESID 8 (S): N 113.200 113.200 117.933 -4.733 RESID 8 (S): HA 4.550 4.550 4.608 -0.058 RESID 8 (S): C 172.900 172.900 172.907 -0.007 RESID 8 (S): CA 56.700 56.700 57.639 -0.939 RESID 8 (S): CB 63.300 63.300 62.840 0.460 RESID 9 (C): N 126.000 126.000 126.235 -0.235 RESID 9 (C): HA 5.260 5.260 4.617 0.643 RESID 9 (C): C 177.300 177.300 174.945 2.355 RESID 9 (C): CA 58.200 58.200 57.740 0.460 RESID 9 (C): CB 29.600 29.600 25.823 3.776 RESID 10 (L): N 135.700 135.700 129.464 6.236 RESID 10 (L): HA 4.180 4.180 4.213 -0.033 RESID 10 (L): C 176.300 176.300 176.359 -0.059 RESID 10 (L): CA 55.900 55.900 55.511 0.389 RESID 10 (L): CB 41.500 41.500 42.023 -0.523 RESID 11 (Q): N 120.100 120.100 124.005 -3.905 RESID 11 (Q): HA 3.870 3.870 4.609 -0.739 RESID 11 (Q): CA 55.400 55.400 53.595 1.805 RESID 11 (Q): CB 28.100 28.100 29.211 -1.111 RESID 12 (P): HA 4.230 4.230 4.685 -0.455 RESID 12 (P): C 176.700 176.700 176.016 0.684 RESID 12 (P): CA 62.700 62.700 62.319 0.381 RESID 12 (P): CB 31.300 31.300 33.194 -1.895 RESID 13 (E): N 120.800 120.800 118.011 2.789 RESID 13 (E): HA 4.340 4.340 4.420 -0.080 RESID 13 (E): C 176.700 176.700 176.586 0.114 RESID 13 (E): CA 55.600 55.600 55.830 -0.230 RESID 13 (E): CB 32.100 32.100 29.795 2.305 RESID 14 (G): N 109.000 109.000 108.796 0.204 RESID 14 (G): C 174.100 174.100 174.371 -0.271 RESID 14 (G): CA 44.800 44.800 45.380 -0.580 RESID 15 (D): N 118.800 118.800 119.074 -0.274 RESID 15 (D): HA 4.680 4.680 4.428 0.252 RESID 15 (D): C 177.000 177.000 177.463 -0.463 RESID 15 (D): CA 55.500 55.500 55.718 -0.218 RESID 15 (D): CB 41.400 41.400 40.839 0.561 RESID 16 (E): N 120.100 120.100 116.088 4.012 RESID 16 (E): HA 4.560 4.560 4.346 0.214 RESID 16 (E): C 175.400 175.400 175.108 0.292 RESID 16 (E): CA 55.600 55.600 56.299 -0.699 RESID 16 (E): CB 29.200 29.200 30.473 -1.273 RESID 17 (V): N 120.100 120.100 122.350 -2.250 RESID 17 (V): HA 3.960 3.960 4.106 -0.146 RESID 17 (V): C 174.500 174.500 175.562 -1.062 RESID 17 (V): CA 61.600 61.600 62.699 -1.099 RESID 17 (V): CB 33.200 33.200 32.402 0.798 RESID 18 (D): N 122.700 122.700 128.175 -5.475 RESID 18 (D): HA 5.130 5.130 4.815 0.315 RESID 18 (D): C 176.900 176.900 175.416 1.484 RESID 18 (D): CA 54.200 54.200 54.426 -0.226 RESID 18 (D): CB 42.500 42.500 42.370 0.130 RESID 19 (W): N 124.200 124.200 121.046 3.154 RESID 19 (W): HA 5.640 5.640 5.317 0.323 RESID 19 (W): C 176.200 176.200 176.327 -0.127 RESID 19 (W): CA 57.300 57.300 55.523 1.777 RESID 19 (W): CB 34.100 34.100 31.224 2.876 RESID 20 (V): N 121.500 121.500 123.132 -1.632 RESID 20 (V): HA 4.800 4.800 4.296 0.504 RESID 20 (V): C 170.800 170.800 174.309 -3.509 RESID 20 (V): CA 60.600 60.600 60.220 0.380 RESID 20 (V): CB 35.300 35.300 34.640 0.660 RESID 21 (Q): N 131.300 131.300 127.990 3.310 RESID 21 (Q): HA 4.480 4.480 4.200 0.280 RESID 21 (Q): C 175.300 175.300 175.322 -0.022 RESID 21 (Q): CA 53.600 53.600 55.152 -1.552 RESID 21 (Q): CB 28.300 28.300 28.847 -0.547 RESID 22 (C): N 127.400 127.400 129.685 -2.285 RESID 22 (C): HA 4.500 4.500 4.710 -0.210 RESID 22 (C): C 176.100 176.100 175.106 0.994 RESID 22 (C): CA 60.600 60.600 58.139 2.462 RESID 22 (C): CB 31.300 31.300 25.448 5.852 RESID 23 (D): N 129.200 129.200 126.960 2.240 RESID 23 (D): HA 4.810 4.810 4.405 0.405 RESID 23 (D): C 176.700 176.700 177.109 -0.409 RESID 23 (D): CA 55.300 55.300 56.968 -1.668 RESID 23 (D): CB 41.300 41.300 40.859 0.441 RESID 24 (G): N 116.300 116.300 106.775 9.525 RESID 24 (G): C 173.700 173.700 174.295 -0.595 RESID 24 (G): CA 43.700 43.700 45.074 -1.374 RESID 25 (S): N 116.500 116.500 117.326 -0.826 RESID 25 (S): HA 4.180 4.180 4.166 0.014 RESID 25 (S): C 176.600 176.600 173.466 3.134 RESID 25 (S): CA 61.000 61.000 59.507 1.493 RESID 25 (S): CB 63.700 63.700 61.111 2.589 RESID 26 (C): N 122.000 122.000 117.298 4.702 RESID 26 (C): HA 4.400 4.400 4.582 -0.182 RESID 26 (C): C 176.500 176.500 174.071 2.429 RESID 26 (C): CA 60.800 60.800 58.791 2.009 RESID 26 (C): CB 29.600 29.600 29.581 0.019 RESID 27 (N): N 117.000 117.000 117.896 -0.896 RESID 27 (N): HA 4.820 4.820 4.357 0.463 RESID 27 (N): C 174.900 174.900 174.408 0.492 RESID 27 (N): CA 54.800 54.800 54.584 0.216 RESID 27 (N): CB 39.500 39.500 37.843 1.657 RESID 28 (Q): N 120.700 120.700 117.301 3.399 RESID 28 (Q): HA 4.360 4.360 4.316 0.044 RESID 28 (Q): C 174.600 174.600 174.997 -0.397 RESID 28 (Q): CA 57.100 57.100 54.716 2.384 RESID 28 (Q): CB 31.500 31.500 29.682 1.818 RESID 29 (W): N 119.600 119.600 122.400 -2.800 RESID 29 (W): HA 4.950 4.950 4.540 0.410 RESID 29 (W): C 175.400 175.400 175.636 -0.236 RESID 29 (W): CA 57.100 57.100 57.097 0.002 RESID 29 (W): CB 30.500 30.500 29.701 0.799 RESID 30 (F): N 119.600 119.600 123.380 -3.780 RESID 30 (F): HA 4.830 4.830 4.313 0.517 RESID 30 (F): C 176.600 176.600 175.061 1.539 RESID 30 (F): CA 56.400 56.400 55.610 0.790 RESID 30 (F): CB 43.000 43.000 41.580 1.420 RESID 31 (H): N 123.600 123.600 120.257 3.343 RESID 31 (H): HA 4.230 4.230 4.272 -0.042 RESID 31 (H): C 177.400 177.400 176.365 1.035 RESID 31 (H): CA 57.100 57.100 55.525 1.575 RESID 31 (H): CB 29.800 29.800 30.024 -0.224 RESID 32 (Q): N 124.100 124.100 121.430 2.670 RESID 32 (Q): HA 3.520 3.520 3.970 -0.450 RESID 32 (Q): C 179.100 179.100 177.734 1.366 RESID 32 (Q): CA 60.600 60.600 60.125 0.475 RESID 32 (Q): CB 26.900 26.900 28.996 -2.096 RESID 33 (V): N 112.800 112.800 113.155 -0.355 RESID 33 (V): HA 4.070 4.070 3.857 0.213 RESID 33 (V): C 178.200 178.200 177.414 0.786 RESID 33 (V): CA 64.400 64.400 65.599 -1.199 RESID 33 (V): CB 31.600 31.600 30.892 0.708 RESID 34 (C): N 120.900 120.900 118.579 2.321 RESID 34 (C): HA 4.080 4.080 4.298 -0.218 RESID 34 (C): C 177.100 177.100 176.420 0.680 RESID 34 (C): CA 62.500 62.500 61.557 0.943 RESID 34 (C): CB 29.500 29.500 26.111 3.389 RESID 35 (V): N 106.500 106.500 114.271 -7.771 RESID 35 (V): HA 4.560 4.560 4.145 0.415 RESID 35 (V): C 176.200 176.200 176.281 -0.081 RESID 35 (V): CA 60.100 60.100 61.677 -1.577 RESID 35 (V): CB 31.800 31.800 30.944 0.856 RESID 36 (G): N 109.800 109.800 108.154 1.646 RESID 36 (G): C 174.600 174.600 174.552 0.048 RESID 36 (G): CA 46.900 46.900 45.744 1.156 RESID 37 (V): N 119.000 119.000 120.153 -1.153 RESID 37 (V): HA 4.330 4.330 3.953 0.377 RESID 37 (V): C 174.000 174.000 176.028 -2.028 RESID 37 (V): CA 60.800 60.800 62.266 -1.466 RESID 37 (V): CB 34.200 34.200 32.364 1.836 RESID 38 (S): N 122.000 122.000 124.241 -2.241 RESID 38 (S): HA 4.900 4.900 4.613 0.287 RESID 38 (S): C 174.100 174.100 174.140 -0.040 RESID 38 (S): CA 55.500 55.500 57.297 -1.797 RESID 38 (S): CB 63.800 63.800 63.234 0.566 RESID 39 (P): HA 4.360 4.360 4.139 0.221 RESID 39 (P): C 179.300 179.300 178.207 1.093 RESID 39 (P): CA 65.600 65.600 66.105 -0.505 RESID 39 (P): CB 31.900 31.900 31.808 0.092 RESID 40 (E): N 116.600 116.600 118.697 -2.097 RESID 40 (E): HA 4.160 4.160 4.122 0.038 RESID 40 (E): C 178.500 178.500 178.677 -0.177 RESID 40 (E): CA 59.100 59.100 59.376 -0.276 RESID 40 (E): CB 29.200 29.200 28.932 0.268 RESID 41 (M): N 119.300 119.300 117.813 1.487 RESID 41 (M): HA 4.260 4.260 4.291 -0.031 RESID 41 (M): C 178.200 178.200 178.904 -0.704 RESID 41 (M): CA 57.300 57.300 58.750 -1.450 RESID 41 (M): CB 33.400 33.400 32.595 0.805 RESID 42 (A): N 121.900 121.900 120.233 1.667 RESID 42 (A): HA 4.140 4.140 4.269 -0.129 RESID 42 (A): C 179.100 179.100 179.183 -0.083 RESID 42 (A): CA 54.400 54.400 54.563 -0.163 RESID 42 (A): CB 18.600 18.600 18.290 0.311 RESID 43 (E): N 115.100 115.100 117.724 -2.624 RESID 43 (E): HA 4.330 4.330 4.304 0.026 RESID 43 (E): C 177.600 177.600 178.212 -0.612 RESID 43 (E): CA 57.500 57.500 58.303 -0.803 RESID 43 (E): CB 30.200 30.200 30.017 0.183 RESID 44 (K): N 117.600 117.600 117.890 -0.290 RESID 44 (K): HA 4.330 4.330 4.437 -0.107 RESID 44 (K): C 176.200 176.200 176.973 -0.773 RESID 44 (K): CA 57.500 57.500 57.164 0.336 RESID 44 (K): CB 34.400 34.400 34.435 -0.035 RESID 45 (E): N 118.200 118.200 116.622 1.578 RESID 45 (E): HA 4.630 4.630 4.450 0.180 RESID 45 (E): C 175.400 175.400 173.971 1.429 RESID 45 (E): CA 54.900 54.900 55.822 -0.922 RESID 45 (E): CB 32.020 32.020 33.442 -1.422 RESID 46 (D): N 121.600 121.600 120.161 1.439 RESID 46 (D): HA 4.780 4.780 4.113 0.667 RESID 46 (D): C 175.900 175.900 173.841 2.059 RESID 46 (D): CA 54.200 54.200 55.186 -0.986 RESID 46 (D): CB 41.000 41.000 40.721 0.279 RESID 47 (Y): N 124.600 124.600 116.122 8.478 RESID 47 (Y): HA 4.550 4.550 4.711 -0.161 RESID 47 (Y): C 172.200 172.200 174.359 -2.159 RESID 47 (Y): CA 58.000 58.000 55.987 2.013 RESID 47 (Y): CB 39.800 39.800 38.446 1.355 RESID 48 (I): N 128.000 128.000 123.537 4.463 RESID 48 (I): HA 4.470 4.470 4.181 0.289 RESID 48 (I): C 174.800 174.800 176.217 -1.417 RESID 48 (I): CA 58.600 58.600 60.892 -2.292 RESID 48 (I): CB 38.300 38.300 37.810 0.489 RESID 49 (C): N 130.100 130.100 127.159 2.941 RESID 49 (C): HA 4.160 4.160 4.305 -0.145 RESID 49 (C): C 176.400 176.400 176.484 -0.084 RESID 49 (C): CA 58.500 58.500 57.972 0.528 RESID 49 (C): CB 31.800 31.800 27.588 4.212 RESID 50 (V): N 116.100 116.100 124.747 -8.647 RESID 50 (V): HA 3.800 3.800 3.591 0.209 RESID 50 (V): C 177.900 177.900 177.988 -0.088 RESID 50 (V): CA 65.300 65.300 66.575 -1.275 RESID 50 (V): CB 31.800 31.800 31.569 0.231 RESID 51 (R): N 121.800 121.800 119.575 2.225 RESID 51 (R): HA 4.240 4.240 3.942 0.298 RESID 51 (R): C 178.900 178.900 178.586 0.314 RESID 51 (R): CA 59.000 59.000 59.313 -0.313 RESID 51 (R): CB 30.300 30.300 29.714 0.586 RESID 52 (C): N 123.700 123.700 117.111 6.589 RESID 52 (C): HA 4.020 4.020 4.419 -0.399 RESID 52 (C): C 176.500 176.500 177.030 -0.530 RESID 52 (C): CA 63.400 63.400 61.311 2.089 RESID 52 (C): CB 30.100 30.100 25.890 4.210 RESID 53 (T): N 115.800 115.800 117.708 -1.908 RESID 53 (T): HA 3.860 3.860 3.973 -0.113 RESID 53 (T): C 174.900 174.900 175.601 -0.701 RESID 53 (T): CA 65.200 65.200 66.131 -0.931 RESID 53 (T): CB 69.400 69.400 68.763 0.637 RESID 54 (V): N 120.900 120.900 119.136 1.764 RESID 54 (V): HA 4.020 4.020 3.846 0.174 RESID 54 (V): C 176.600 176.600 177.027 -0.427 RESID 54 (V): CA 63.200 63.200 64.112 -0.912 RESID 54 (V): CB 32.400 32.400 31.926 0.474 RESID 55 (K): N 123.100 123.100 118.829 4.271 RESID 55 (K): HA 4.210 4.210 4.117 0.093 RESID 55 (K): C 176.700 176.700 176.879 -0.179 RESID 55 (K): CA 57.200 57.200 58.569 -1.369 RESID 55 (K): CB 33.100 33.100 32.761 0.339 RESID 56 (D): N 119.600 119.600 115.617 3.983 RESID 56 (D): HA 4.580 4.580 4.560 0.020 RESID 56 (D): C 175.600 175.600 174.875 0.725 RESID 56 (D): CA 54.300 54.300 54.542 -0.242 RESID 56 (D): CB 40.800 40.800 42.959 -2.159 RESID 57 (A): N 124.700 124.700 122.884 1.816 RESID 57 (A): HA 4.540 4.540 4.138 0.402 RESID 57 (A): CA 51.100 51.100 52.130 -1.030 RESID 57 (A): CB 18.200 18.200 17.561 0.639 RESID 58 (P): HA 4.450 4.450 4.540 -0.090 RESID 58 (P): C 177.100 177.100 176.463 0.637 RESID 58 (P): CA 63.500 63.500 63.255 0.245 RESID 58 (P): CB 31.900 31.900 30.617 1.283 RESID 59 (S): N 115.500 115.500 118.190 -2.690 RESID 59 (S): HA 4.430 4.430 4.457 -0.027 RESID 59 (S): C 174.500 174.500 174.441 0.059 RESID 59 (S): CA 58.300 58.300 58.461 -0.161 RESID 59 (S): CB 63.700 63.700 63.640 0.060 RESID 60 (R): N 123.600 123.600 122.393 1.207 RESID 60 (R): HA 4.390 4.390 4.300 0.090 RESID 60 (R): C 175.300 175.300 175.838 -0.538 RESID 60 (R): CA 55.900 55.900 56.291 -0.391 RESID 60 (R): CB 30.800 30.800 31.159 -0.359 N HA C CA CB H RESID 3 (M): -1.892 0.795 0.231 -0.203 1.046 ----- RESID 4 (C): 12.730 0.375 ----- -0.788 1.700 ----- RESID 5 (P): ----- 0.324 -0.092 -0.956 -2.510 ----- RESID 6 (A): 6.521 0.419 -1.150 -0.149 2.288 ----- RESID 7 (V): 7.179 0.178 1.291 1.234 0.800 ----- RESID 8 (S): -4.733 -0.058 -0.007 -0.939 0.460 ----- RESID 9 (C): -0.235 0.643 2.355 0.460 3.776 ----- RESID 10 (L): 6.236 -0.033 -0.059 0.389 -0.523 ----- RESID 11 (Q): -3.905 -0.739 ----- 1.805 -1.111 ----- RESID 12 (P): ----- -0.455 0.684 0.381 -1.895 ----- RESID 13 (E): 2.789 -0.080 0.114 -0.230 2.305 ----- RESID 14 (G): 0.204 ----- -0.271 -0.580 ----- ----- RESID 15 (D): -0.274 0.252 -0.463 -0.218 0.561 ----- RESID 16 (E): 4.012 0.214 0.292 -0.699 -1.273 ----- RESID 17 (V): -2.250 -0.146 -1.062 -1.099 0.798 ----- RESID 18 (D): -5.475 0.315 1.484 -0.226 0.130 ----- RESID 19 (W): 3.154 0.323 -0.127 1.777 2.876 ----- RESID 20 (V): -1.632 0.504 -3.509 0.380 0.660 ----- RESID 21 (Q): 3.310 0.280 -0.022 -1.552 -0.547 ----- RESID 22 (C): -2.285 -0.210 0.994 2.462 5.852 ----- RESID 23 (D): 2.240 0.405 -0.409 -1.668 0.441 ----- RESID 24 (G): 9.525 ----- -0.595 -1.374 ----- ----- RESID 25 (S): -0.826 0.014 3.134 1.493 2.589 ----- RESID 26 (C): 4.702 -0.182 2.429 2.009 0.019 ----- RESID 27 (N): -0.896 0.463 0.492 0.216 1.657 ----- RESID 28 (Q): 3.399 0.044 -0.397 2.384 1.818 ----- RESID 29 (W): -2.800 0.410 -0.236 0.002 0.799 ----- RESID 30 (F): -3.780 0.517 1.539 0.790 1.420 ----- RESID 31 (H): 3.343 -0.042 1.035 1.575 -0.224 ----- RESID 32 (Q): 2.670 -0.450 1.366 0.475 -2.096 ----- RESID 33 (V): -0.355 0.213 0.786 -1.199 0.708 ----- RESID 34 (C): 2.321 -0.218 0.680 0.943 3.389 ----- RESID 35 (V): -7.771 0.415 -0.081 -1.577 0.856 ----- RESID 36 (G): 1.646 ----- 0.048 1.156 ----- ----- RESID 37 (V): -1.153 0.377 -2.028 -1.466 1.836 ----- RESID 38 (S): -2.241 0.287 -0.040 -1.797 0.566 ----- RESID 39 (P): ----- 0.221 1.093 -0.505 0.092 ----- RESID 40 (E): -2.097 0.038 -0.177 -0.276 0.268 ----- RESID 41 (M): 1.487 -0.031 -0.704 -1.450 0.805 ----- RESID 42 (A): 1.667 -0.129 -0.083 -0.163 0.311 ----- RESID 43 (E): -2.624 0.026 -0.612 -0.803 0.183 ----- RESID 44 (K): -0.290 -0.107 -0.773 0.336 -0.035 ----- RESID 45 (E): 1.578 0.180 1.429 -0.922 -1.422 ----- RESID 46 (D): 1.439 0.667 2.059 -0.986 0.279 ----- RESID 47 (Y): 8.478 -0.161 -2.159 2.013 1.355 ----- RESID 48 (I): 4.463 0.289 -1.417 -2.292 0.489 ----- RESID 49 (C): 2.941 -0.145 -0.084 0.528 4.212 ----- RESID 50 (V): -8.647 0.209 -0.088 -1.275 0.231 ----- RESID 51 (R): 2.225 0.298 0.314 -0.313 0.586 ----- RESID 52 (C): 6.589 -0.399 -0.530 2.089 4.210 ----- RESID 53 (T): -1.908 -0.113 -0.701 -0.931 0.637 ----- RESID 54 (V): 1.764 0.174 -0.427 -0.912 0.474 ----- RESID 55 (K): 4.271 0.093 -0.179 -1.369 0.339 ----- RESID 56 (D): 3.983 0.020 0.725 -0.242 -2.159 ----- RESID 57 (A): 1.816 0.402 ----- -1.030 0.639 ----- RESID 58 (P): ----- -0.090 0.637 0.245 1.283 ----- RESID 59 (S): -2.690 -0.027 0.059 -0.161 0.060 ----- RESID 60 (R): 1.207 0.090 -0.538 -0.391 -0.359 ----- DATA CS_STAT_INFO N RMS: 4.233 ppm Count: 54 Average Difference: -1.095 +/- 4.128 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 59 Average Difference: -0.115 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 56 Average Difference: -0.091 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 59 Average Difference: 0.098 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.757 ppm Count: 56 Average Difference: -0.762 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.525 0.295 RESID 2 (H): C 174.000 174.000 174.151 -0.151 RESID 2 (H): CA 55.800 55.800 55.825 -0.025 RESID 2 (H): CB 30.400 30.400 28.393 2.007 RESID 3 (M): N 121.100 121.100 116.098 5.002 RESID 3 (M): HA 5.220 5.220 4.117 1.103 RESID 3 (M): C 176.100 176.100 175.291 0.809 RESID 3 (M): CA 55.800 55.800 55.921 -0.121 RESID 3 (M): CB 34.500 34.500 30.661 3.839 RESID 4 (C): N 129.800 129.800 113.105 16.695 RESID 4 (C): HA 5.230 5.230 4.203 1.027 RESID 4 (C): CA 57.000 57.000 56.367 0.633 RESID 4 (C): CB 30.200 30.200 26.364 3.836 RESID 5 (P): HA 4.780 4.780 4.293 0.487 RESID 5 (P): C 176.800 176.800 175.820 0.980 RESID 5 (P): CA 63.300 63.300 63.450 -0.150 RESID 5 (P): CB 30.100 30.100 30.785 -0.685 RESID 6 (A): N 125.200 125.200 125.987 -0.787 RESID 6 (A): HA 4.480 4.480 4.426 0.054 RESID 6 (A): C 176.800 176.800 177.589 -0.789 RESID 6 (A): CA 53.300 53.300 49.846 3.454 RESID 6 (A): CB 20.200 20.200 21.671 -1.471 RESID 7 (V): N 121.500 121.500 117.888 3.612 RESID 7 (V): HA 3.730 3.730 3.917 -0.187 RESID 7 (V): C 177.600 177.600 176.699 0.901 RESID 7 (V): CA 66.300 66.300 64.363 1.937 RESID 7 (V): CB 31.300 31.300 31.773 -0.473 RESID 8 (S): N 113.200 113.200 112.661 0.539 RESID 8 (S): HA 4.550 4.550 4.556 -0.006 RESID 8 (S): C 172.900 172.900 173.098 -0.198 RESID 8 (S): CA 56.700 56.700 57.270 -0.570 RESID 8 (S): CB 63.300 63.300 63.230 0.070 RESID 9 (C): N 126.000 126.000 125.942 0.058 RESID 9 (C): HA 5.260 5.260 4.642 0.618 RESID 9 (C): C 177.300 177.300 174.801 2.499 RESID 9 (C): CA 58.200 58.200 57.927 0.273 RESID 9 (C): CB 29.600 29.600 26.095 3.505 RESID 10 (L): N 135.700 135.700 127.843 7.857 RESID 10 (L): HA 4.180 4.180 4.522 -0.342 RESID 10 (L): C 176.300 176.300 176.017 0.283 RESID 10 (L): CA 55.900 55.900 54.785 1.115 RESID 10 (L): CB 41.500 41.500 42.276 -0.777 RESID 11 (Q): N 120.100 120.100 120.382 -0.282 RESID 11 (Q): HA 3.870 3.870 4.615 -0.745 RESID 11 (Q): CA 55.400 55.400 53.379 2.021 RESID 11 (Q): CB 28.100 28.100 28.424 -0.324 RESID 12 (P): HA 4.230 4.230 4.367 -0.137 RESID 12 (P): C 176.700 176.700 176.904 -0.204 RESID 12 (P): CA 62.700 62.700 62.926 -0.226 RESID 12 (P): CB 31.300 31.300 31.785 -0.485 RESID 13 (E): N 120.800 120.800 125.207 -4.407 RESID 13 (E): HA 4.340 4.340 4.346 -0.006 RESID 13 (E): C 176.700 176.700 175.940 0.760 RESID 13 (E): CA 55.600 55.600 55.706 -0.106 RESID 13 (E): CB 32.100 32.100 27.743 4.357 RESID 14 (G): N 109.000 109.000 109.564 -0.564 RESID 14 (G): C 174.100 174.100 172.803 1.297 RESID 14 (G): CA 44.800 44.800 44.704 0.096 RESID 15 (D): N 118.800 118.800 121.362 -2.562 RESID 15 (D): HA 4.680 4.680 4.639 0.041 RESID 15 (D): C 177.000 177.000 176.764 0.236 RESID 15 (D): CA 55.500 55.500 54.256 1.244 RESID 15 (D): CB 41.400 41.400 40.980 0.420 RESID 16 (E): N 120.100 120.100 117.063 3.037 RESID 16 (E): HA 4.560 4.560 4.119 0.441 RESID 16 (E): C 175.400 175.400 177.041 -1.641 RESID 16 (E): CA 55.600 55.600 56.645 -1.045 RESID 16 (E): CB 29.200 29.200 29.372 -0.172 RESID 17 (V): N 120.100 120.100 117.969 2.131 RESID 17 (V): HA 3.960 3.960 4.160 -0.200 RESID 17 (V): C 174.500 174.500 175.385 -0.885 RESID 17 (V): CA 61.600 61.600 61.841 -0.241 RESID 17 (V): CB 33.200 33.200 32.628 0.572 RESID 18 (D): N 122.700 122.700 125.131 -2.431 RESID 18 (D): HA 5.130 5.130 4.613 0.517 RESID 18 (D): C 176.900 176.900 175.645 1.255 RESID 18 (D): CA 54.200 54.200 53.537 0.663 RESID 18 (D): CB 42.500 42.500 42.934 -0.434 RESID 19 (W): N 124.200 124.200 120.922 3.278 RESID 19 (W): HA 5.640 5.640 5.399 0.241 RESID 19 (W): C 176.200 176.200 176.326 -0.126 RESID 19 (W): CA 57.300 57.300 54.755 2.545 RESID 19 (W): CB 34.100 34.100 31.485 2.615 RESID 20 (V): N 121.500 121.500 120.337 1.163 RESID 20 (V): HA 4.800 4.800 4.514 0.286 RESID 20 (V): C 170.800 170.800 174.372 -3.572 RESID 20 (V): CA 60.600 60.600 60.590 0.010 RESID 20 (V): CB 35.300 35.300 36.184 -0.884 RESID 21 (Q): N 131.300 131.300 127.349 3.951 RESID 21 (Q): HA 4.480 4.480 4.424 0.056 RESID 21 (Q): C 175.300 175.300 175.259 0.041 RESID 21 (Q): CA 53.600 53.600 55.980 -2.381 RESID 21 (Q): CB 28.300 28.300 29.965 -1.665 RESID 22 (C): N 127.400 127.400 126.227 1.173 RESID 22 (C): HA 4.500 4.500 4.483 0.017 RESID 22 (C): C 176.100 176.100 176.013 0.087 RESID 22 (C): CA 60.600 60.600 60.212 0.389 RESID 22 (C): CB 31.300 31.300 28.718 2.582 RESID 23 (D): N 129.200 129.200 125.617 3.583 RESID 23 (D): HA 4.810 4.810 4.638 0.172 RESID 23 (D): C 176.700 176.700 176.863 -0.163 RESID 23 (D): CA 55.300 55.300 55.653 -0.353 RESID 23 (D): CB 41.300 41.300 41.137 0.163 RESID 24 (G): N 116.300 116.300 109.129 7.171 RESID 24 (G): C 173.700 173.700 174.364 -0.664 RESID 24 (G): CA 43.700 43.700 44.722 -1.022 RESID 25 (S): N 116.500 116.500 114.180 2.320 RESID 25 (S): HA 4.180 4.180 4.841 -0.661 RESID 25 (S): C 176.600 176.600 174.349 2.251 RESID 25 (S): CA 61.000 61.000 57.706 3.294 RESID 25 (S): CB 63.700 63.700 62.163 1.537 RESID 26 (C): N 122.000 122.000 124.299 -2.299 RESID 26 (C): HA 4.400 4.400 4.742 -0.342 RESID 26 (C): C 176.500 176.500 175.693 0.807 RESID 26 (C): CA 60.800 60.800 58.233 2.567 RESID 26 (C): CB 29.600 29.600 27.716 1.884 RESID 27 (N): N 117.000 117.000 115.244 1.756 RESID 27 (N): HA 4.820 4.820 4.446 0.374 RESID 27 (N): C 174.900 174.900 174.206 0.694 RESID 27 (N): CA 54.800 54.800 54.873 -0.073 RESID 27 (N): CB 39.500 39.500 37.454 2.046 RESID 28 (Q): N 120.700 120.700 119.151 1.549 RESID 28 (Q): HA 4.360 4.360 4.133 0.227 RESID 28 (Q): C 174.600 174.600 175.212 -0.612 RESID 28 (Q): CA 57.100 57.100 54.827 2.273 RESID 28 (Q): CB 31.500 31.500 28.994 2.506 RESID 29 (W): N 119.600 119.600 119.391 0.209 RESID 29 (W): HA 4.950 4.950 4.766 0.184 RESID 29 (W): C 175.400 175.400 174.202 1.198 RESID 29 (W): CA 57.100 57.100 55.272 1.828 RESID 29 (W): CB 30.500 30.500 30.686 -0.186 RESID 30 (F): N 119.600 119.600 118.881 0.719 RESID 30 (F): HA 4.830 4.830 4.367 0.463 RESID 30 (F): C 176.600 176.600 174.666 1.934 RESID 30 (F): CA 56.400 56.400 55.764 0.636 RESID 30 (F): CB 43.000 43.000 42.252 0.748 RESID 31 (H): N 123.600 123.600 118.509 5.091 RESID 31 (H): HA 4.230 4.230 5.112 -0.882 RESID 31 (H): C 177.400 177.400 176.807 0.593 RESID 31 (H): CA 57.100 57.100 56.236 0.864 RESID 31 (H): CB 29.800 29.800 29.910 -0.110 RESID 32 (Q): N 124.100 124.100 121.823 2.277 RESID 32 (Q): HA 3.520 3.520 3.993 -0.473 RESID 32 (Q): C 179.100 179.100 178.062 1.038 RESID 32 (Q): CA 60.600 60.600 60.031 0.569 RESID 32 (Q): CB 26.900 26.900 28.917 -2.017 RESID 33 (V): N 112.800 112.800 114.052 -1.252 RESID 33 (V): HA 4.070 4.070 3.890 0.180 RESID 33 (V): C 178.200 178.200 177.369 0.831 RESID 33 (V): CA 64.400 64.400 65.073 -0.673 RESID 33 (V): CB 31.600 31.600 30.909 0.691 RESID 34 (C): N 120.900 120.900 117.027 3.873 RESID 34 (C): HA 4.080 4.080 4.338 -0.258 RESID 34 (C): C 177.100 177.100 176.024 1.076 RESID 34 (C): CA 62.500 62.500 61.731 0.769 RESID 34 (C): CB 29.500 29.500 26.157 3.343 RESID 35 (V): N 106.500 106.500 112.839 -6.339 RESID 35 (V): HA 4.560 4.560 4.181 0.379 RESID 35 (V): C 176.200 176.200 176.300 -0.100 RESID 35 (V): CA 60.100 60.100 61.495 -1.395 RESID 35 (V): CB 31.800 31.800 32.151 -0.351 RESID 36 (G): N 109.800 109.800 108.412 1.388 RESID 36 (G): C 174.600 174.600 174.549 0.051 RESID 36 (G): CA 46.900 46.900 45.461 1.439 RESID 37 (V): N 119.000 119.000 119.893 -0.893 RESID 37 (V): HA 4.330 4.330 4.076 0.254 RESID 37 (V): C 174.000 174.000 175.545 -1.545 RESID 37 (V): CA 60.800 60.800 61.972 -1.172 RESID 37 (V): CB 34.200 34.200 32.791 1.409 RESID 38 (S): N 122.000 122.000 122.447 -0.447 RESID 38 (S): HA 4.900 4.900 4.904 -0.004 RESID 38 (S): C 174.100 174.100 173.871 0.229 RESID 38 (S): CA 55.500 55.500 56.075 -0.575 RESID 38 (S): CB 63.800 63.800 63.216 0.584 RESID 39 (P): HA 4.360 4.360 4.410 -0.050 RESID 39 (P): C 179.300 179.300 178.839 0.461 RESID 39 (P): CA 65.600 65.600 65.930 -0.330 RESID 39 (P): CB 31.900 31.900 32.012 -0.112 RESID 40 (E): N 116.600 116.600 116.221 0.379 RESID 40 (E): HA 4.160 4.160 4.229 -0.069 RESID 40 (E): C 178.500 178.500 179.335 -0.835 RESID 40 (E): CA 59.100 59.100 59.496 -0.396 RESID 40 (E): CB 29.200 29.200 29.242 -0.042 RESID 41 (M): N 119.300 119.300 118.131 1.169 RESID 41 (M): HA 4.260 4.260 4.472 -0.212 RESID 41 (M): C 178.200 178.200 178.630 -0.430 RESID 41 (M): CA 57.300 57.300 58.668 -1.368 RESID 41 (M): CB 33.400 33.400 32.841 0.559 RESID 42 (A): N 121.900 121.900 122.056 -0.156 RESID 42 (A): HA 4.140 4.140 4.497 -0.357 RESID 42 (A): C 179.100 179.100 178.928 0.172 RESID 42 (A): CA 54.400 54.400 54.599 -0.199 RESID 42 (A): CB 18.600 18.600 18.686 -0.086 RESID 43 (E): N 115.100 115.100 117.726 -2.626 RESID 43 (E): HA 4.330 4.330 4.260 0.070 RESID 43 (E): C 177.600 177.600 178.807 -1.207 RESID 43 (E): CA 57.500 57.500 58.486 -0.986 RESID 43 (E): CB 30.200 30.200 30.079 0.121 RESID 44 (K): N 117.600 117.600 116.887 0.713 RESID 44 (K): HA 4.330 4.330 4.440 -0.110 RESID 44 (K): C 176.200 176.200 176.438 -0.238 RESID 44 (K): CA 57.500 57.500 56.776 0.724 RESID 44 (K): CB 34.400 34.400 33.304 1.096 RESID 45 (E): N 118.200 118.200 119.172 -0.972 RESID 45 (E): HA 4.630 4.630 4.570 0.060 RESID 45 (E): C 175.400 175.400 174.680 0.720 RESID 45 (E): CA 54.900 54.900 54.575 0.325 RESID 45 (E): CB 32.020 32.020 32.642 -0.622 RESID 46 (D): N 121.600 121.600 120.419 1.181 RESID 46 (D): HA 4.780 4.780 4.441 0.339 RESID 46 (D): C 175.900 175.900 176.609 -0.709 RESID 46 (D): CA 54.200 54.200 54.216 -0.016 RESID 46 (D): CB 41.000 41.000 41.004 -0.004 RESID 47 (Y): N 124.600 124.600 119.809 4.791 RESID 47 (Y): HA 4.550 4.550 4.736 -0.186 RESID 47 (Y): C 172.200 172.200 174.787 -2.587 RESID 47 (Y): CA 58.000 58.000 55.017 2.983 RESID 47 (Y): CB 39.800 39.800 36.402 3.398 RESID 48 (I): N 128.000 128.000 123.533 4.467 RESID 48 (I): HA 4.470 4.470 4.485 -0.015 RESID 48 (I): C 174.800 174.800 176.812 -2.012 RESID 48 (I): CA 58.600 58.600 61.133 -2.533 RESID 48 (I): CB 38.300 38.300 36.461 1.839 RESID 49 (C): N 130.100 130.100 125.833 4.267 RESID 49 (C): HA 4.160 4.160 4.480 -0.320 RESID 49 (C): C 176.400 176.400 175.986 0.414 RESID 49 (C): CA 58.500 58.500 58.267 0.233 RESID 49 (C): CB 31.800 31.800 29.189 2.611 RESID 50 (V): N 116.100 116.100 120.961 -4.861 RESID 50 (V): HA 3.800 3.800 3.645 0.155 RESID 50 (V): C 177.900 177.900 177.933 -0.033 RESID 50 (V): CA 65.300 65.300 67.390 -2.090 RESID 50 (V): CB 31.800 31.800 31.704 0.096 RESID 51 (R): N 121.800 121.800 119.620 2.180 RESID 51 (R): HA 4.240 4.240 4.070 0.170 RESID 51 (R): C 178.900 178.900 178.840 0.060 RESID 51 (R): CA 59.000 59.000 59.058 -0.058 RESID 51 (R): CB 30.300 30.300 29.198 1.101 RESID 52 (C): N 123.700 123.700 118.365 5.335 RESID 52 (C): HA 4.020 4.020 4.959 -0.939 RESID 52 (C): C 176.500 176.500 177.480 -0.980 RESID 52 (C): CA 63.400 63.400 61.167 2.233 RESID 52 (C): CB 30.100 30.100 26.232 3.868 RESID 53 (T): N 115.800 115.800 116.567 -0.767 RESID 53 (T): HA 3.860 3.860 4.126 -0.266 RESID 53 (T): C 174.900 174.900 175.691 -0.791 RESID 53 (T): CA 65.200 65.200 65.991 -0.791 RESID 53 (T): CB 69.400 69.400 68.645 0.755 RESID 54 (V): N 120.900 120.900 119.414 1.486 RESID 54 (V): HA 4.020 4.020 4.045 -0.025 RESID 54 (V): C 176.600 176.600 177.741 -1.141 RESID 54 (V): CA 63.200 63.200 64.313 -1.113 RESID 54 (V): CB 32.400 32.400 32.278 0.122 RESID 55 (K): N 123.100 123.100 118.500 4.600 RESID 55 (K): HA 4.210 4.210 4.176 0.034 RESID 55 (K): C 176.700 176.700 176.692 0.008 RESID 55 (K): CA 57.200 57.200 57.965 -0.765 RESID 55 (K): CB 33.100 33.100 32.672 0.428 RESID 56 (D): N 119.600 119.600 119.367 0.233 RESID 56 (D): HA 4.580 4.580 4.686 -0.106 RESID 56 (D): C 175.600 175.600 175.120 0.480 RESID 56 (D): CA 54.300 54.300 53.932 0.368 RESID 56 (D): CB 40.800 40.800 40.363 0.437 RESID 57 (A): N 124.700 124.700 122.700 2.000 RESID 57 (A): HA 4.540 4.540 4.690 -0.150 RESID 57 (A): CA 51.100 51.100 50.001 1.099 RESID 57 (A): CB 18.200 18.200 19.677 -1.477 RESID 58 (P): HA 4.450 4.450 4.360 0.090 RESID 58 (P): C 177.100 177.100 176.179 0.921 RESID 58 (P): CA 63.500 63.500 63.842 -0.342 RESID 58 (P): CB 31.900 31.900 31.105 0.795 RESID 59 (S): N 115.500 115.500 120.110 -4.610 RESID 59 (S): HA 4.430 4.430 4.658 -0.228 RESID 59 (S): C 174.500 174.500 173.324 1.176 RESID 59 (S): CA 58.300 58.300 57.811 0.489 RESID 59 (S): CB 63.700 63.700 65.537 -1.837 RESID 60 (R): N 123.600 123.600 123.812 -0.212 RESID 60 (R): HA 4.390 4.390 4.466 -0.076 RESID 60 (R): C 175.300 175.300 175.746 -0.446 RESID 60 (R): CA 55.900 55.900 55.789 0.111 RESID 60 (R): CB 30.800 30.800 29.806 0.994 N HA C CA CB H RESID 3 (M): 5.002 1.103 0.809 -0.121 3.839 ----- RESID 4 (C): 16.695 1.027 ----- 0.633 3.836 ----- RESID 5 (P): ----- 0.487 0.980 -0.150 -0.685 ----- RESID 6 (A): -0.787 0.054 -0.789 3.454 -1.471 ----- RESID 7 (V): 3.612 -0.187 0.901 1.937 -0.473 ----- RESID 8 (S): 0.539 -0.006 -0.198 -0.570 0.070 ----- RESID 9 (C): 0.058 0.618 2.499 0.273 3.505 ----- RESID 10 (L): 7.857 -0.342 0.283 1.115 -0.777 ----- RESID 11 (Q): -0.282 -0.745 ----- 2.021 -0.324 ----- RESID 12 (P): ----- -0.137 -0.204 -0.226 -0.485 ----- RESID 13 (E): -4.407 -0.006 0.760 -0.106 4.357 ----- RESID 14 (G): -0.564 ----- 1.297 0.096 ----- ----- RESID 15 (D): -2.562 0.041 0.236 1.244 0.420 ----- RESID 16 (E): 3.037 0.441 -1.641 -1.045 -0.172 ----- RESID 17 (V): 2.131 -0.200 -0.885 -0.241 0.572 ----- RESID 18 (D): -2.431 0.517 1.255 0.663 -0.434 ----- RESID 19 (W): 3.278 0.241 -0.126 2.545 2.615 ----- RESID 20 (V): 1.163 0.286 -3.572 0.010 -0.884 ----- RESID 21 (Q): 3.951 0.056 0.041 -2.381 -1.665 ----- RESID 22 (C): 1.173 0.017 0.087 0.389 2.582 ----- RESID 23 (D): 3.583 0.172 -0.163 -0.353 0.163 ----- RESID 24 (G): 7.171 ----- -0.664 -1.022 ----- ----- RESID 25 (S): 2.320 -0.661 2.251 3.294 1.537 ----- RESID 26 (C): -2.299 -0.342 0.807 2.567 1.884 ----- RESID 27 (N): 1.756 0.374 0.694 -0.073 2.046 ----- RESID 28 (Q): 1.549 0.227 -0.612 2.273 2.506 ----- RESID 29 (W): 0.209 0.184 1.198 1.828 -0.186 ----- RESID 30 (F): 0.719 0.463 1.934 0.636 0.748 ----- RESID 31 (H): 5.091 -0.882 0.593 0.864 -0.110 ----- RESID 32 (Q): 2.277 -0.473 1.038 0.569 -2.017 ----- RESID 33 (V): -1.252 0.180 0.831 -0.673 0.691 ----- RESID 34 (C): 3.873 -0.258 1.076 0.769 3.343 ----- RESID 35 (V): -6.339 0.379 -0.100 -1.395 -0.351 ----- RESID 36 (G): 1.388 ----- 0.051 1.439 ----- ----- RESID 37 (V): -0.893 0.254 -1.545 -1.172 1.409 ----- RESID 38 (S): -0.447 -0.004 0.229 -0.575 0.584 ----- RESID 39 (P): ----- -0.050 0.461 -0.330 -0.112 ----- RESID 40 (E): 0.379 -0.069 -0.835 -0.396 -0.042 ----- RESID 41 (M): 1.169 -0.212 -0.430 -1.368 0.559 ----- RESID 42 (A): -0.156 -0.357 0.172 -0.199 -0.086 ----- RESID 43 (E): -2.626 0.070 -1.207 -0.986 0.121 ----- RESID 44 (K): 0.713 -0.110 -0.238 0.724 1.096 ----- RESID 45 (E): -0.972 0.060 0.720 0.325 -0.622 ----- RESID 46 (D): 1.181 0.339 -0.709 -0.016 -0.004 ----- RESID 47 (Y): 4.791 -0.186 -2.587 2.983 3.398 ----- RESID 48 (I): 4.467 -0.015 -2.012 -2.533 1.839 ----- RESID 49 (C): 4.267 -0.320 0.414 0.233 2.611 ----- RESID 50 (V): -4.861 0.155 -0.033 -2.090 0.096 ----- RESID 51 (R): 2.180 0.170 0.060 -0.058 1.101 ----- RESID 52 (C): 5.335 -0.939 -0.980 2.233 3.868 ----- RESID 53 (T): -0.767 -0.266 -0.791 -0.791 0.755 ----- RESID 54 (V): 1.486 -0.025 -1.141 -1.113 0.122 ----- RESID 55 (K): 4.600 0.034 0.008 -0.765 0.428 ----- RESID 56 (D): 0.233 -0.106 0.480 0.368 0.437 ----- RESID 57 (A): 2.000 -0.150 ----- 1.099 -1.477 ----- RESID 58 (P): ----- 0.090 0.921 -0.342 0.795 ----- RESID 59 (S): -4.610 -0.228 1.176 0.489 -1.837 ----- RESID 60 (R): -0.212 -0.076 -0.446 0.111 0.994 ----- DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 54 Average Difference: -1.385 +/- 3.638 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 59 Average Difference: -0.016 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 56 Average Difference: -0.039 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 59 Average Difference: -0.272 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 56 Average Difference: -0.763 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.516 0.304 RESID 2 (H): C 174.000 174.000 177.038 -3.038 RESID 2 (H): CA 55.800 55.800 58.354 -2.554 RESID 2 (H): CB 30.400 30.400 30.154 0.246 RESID 3 (M): N 121.100 121.100 120.849 0.251 RESID 3 (M): HA 5.220 5.220 3.826 1.394 RESID 3 (M): C 176.100 176.100 174.308 1.792 RESID 3 (M): CA 55.800 55.800 57.569 -1.769 RESID 3 (M): CB 34.500 34.500 31.285 3.215 RESID 4 (C): N 129.800 129.800 118.644 11.156 RESID 4 (C): HA 5.230 5.230 5.217 0.013 RESID 4 (C): CA 57.000 57.000 56.632 0.368 RESID 4 (C): CB 30.200 30.200 27.063 3.137 RESID 5 (P): HA 4.780 4.780 4.627 0.153 RESID 5 (P): C 176.800 176.800 176.902 -0.102 RESID 5 (P): CA 63.300 63.300 63.486 -0.187 RESID 5 (P): CB 30.100 30.100 32.825 -2.725 RESID 6 (A): N 125.200 125.200 124.038 1.162 RESID 6 (A): HA 4.480 4.480 4.324 0.156 RESID 6 (A): C 176.800 176.800 178.754 -1.954 RESID 6 (A): CA 53.300 53.300 52.222 1.078 RESID 6 (A): CB 20.200 20.200 19.699 0.501 RESID 7 (V): N 121.500 121.500 116.224 5.276 RESID 7 (V): HA 3.730 3.730 3.914 -0.184 RESID 7 (V): C 177.600 177.600 176.075 1.525 RESID 7 (V): CA 66.300 66.300 64.036 2.264 RESID 7 (V): CB 31.300 31.300 31.605 -0.305 RESID 8 (S): N 113.200 113.200 115.951 -2.751 RESID 8 (S): HA 4.550 4.550 4.677 -0.127 RESID 8 (S): C 172.900 172.900 173.011 -0.111 RESID 8 (S): CA 56.700 56.700 57.933 -1.233 RESID 8 (S): CB 63.300 63.300 62.722 0.577 RESID 9 (C): N 126.000 126.000 124.353 1.647 RESID 9 (C): HA 5.260 5.260 4.809 0.451 RESID 9 (C): C 177.300 177.300 174.845 2.455 RESID 9 (C): CA 58.200 58.200 58.297 -0.097 RESID 9 (C): CB 29.600 29.600 27.729 1.871 RESID 10 (L): N 135.700 135.700 119.229 16.471 RESID 10 (L): HA 4.180 4.180 3.738 0.442 RESID 10 (L): C 176.300 176.300 176.619 -0.319 RESID 10 (L): CA 55.900 55.900 56.935 -1.035 RESID 10 (L): CB 41.500 41.500 40.831 0.669 RESID 11 (Q): N 120.100 120.100 112.980 7.120 RESID 11 (Q): HA 3.870 3.870 4.110 -0.240 RESID 11 (Q): CA 55.400 55.400 55.522 -0.122 RESID 11 (Q): CB 28.100 28.100 27.320 0.780 RESID 12 (P): HA 4.230 4.230 4.608 -0.378 RESID 12 (P): C 176.700 176.700 175.981 0.719 RESID 12 (P): CA 62.700 62.700 62.379 0.321 RESID 12 (P): CB 31.300 31.300 31.351 -0.051 RESID 13 (E): N 120.800 120.800 124.924 -4.124 RESID 13 (E): HA 4.340 4.340 4.333 0.007 RESID 13 (E): C 176.700 176.700 176.315 0.385 RESID 13 (E): CA 55.600 55.600 56.540 -0.940 RESID 13 (E): CB 32.100 32.100 28.689 3.411 RESID 14 (G): N 109.000 109.000 112.513 -3.513 RESID 14 (G): C 174.100 174.100 174.305 -0.205 RESID 14 (G): CA 44.800 44.800 45.119 -0.319 RESID 15 (D): N 118.800 118.800 124.379 -5.579 RESID 15 (D): HA 4.680 4.680 4.590 0.090 RESID 15 (D): C 177.000 177.000 176.443 0.557 RESID 15 (D): CA 55.500 55.500 55.608 -0.108 RESID 15 (D): CB 41.400 41.400 41.246 0.154 RESID 16 (E): N 120.100 120.100 117.364 2.736 RESID 16 (E): HA 4.560 4.560 4.262 0.298 RESID 16 (E): C 175.400 175.400 177.013 -1.613 RESID 16 (E): CA 55.600 55.600 55.918 -0.318 RESID 16 (E): CB 29.200 29.200 29.219 -0.019 RESID 17 (V): N 120.100 120.100 118.470 1.630 RESID 17 (V): HA 3.960 3.960 4.127 -0.167 RESID 17 (V): C 174.500 174.500 174.699 -0.199 RESID 17 (V): CA 61.600 61.600 61.837 -0.237 RESID 17 (V): CB 33.200 33.200 32.587 0.613 RESID 18 (D): N 122.700 122.700 123.398 -0.698 RESID 18 (D): HA 5.130 5.130 4.226 0.904 RESID 18 (D): C 176.900 176.900 175.116 1.784 RESID 18 (D): CA 54.200 54.200 53.050 1.150 RESID 18 (D): CB 42.500 42.500 42.414 0.086 RESID 19 (W): N 124.200 124.200 119.283 4.917 RESID 19 (W): HA 5.640 5.640 5.047 0.593 RESID 19 (W): C 176.200 176.200 175.711 0.489 RESID 19 (W): CA 57.300 57.300 55.533 1.767 RESID 19 (W): CB 34.100 34.100 32.313 1.787 RESID 20 (V): N 121.500 121.500 119.856 1.644 RESID 20 (V): HA 4.800 4.800 4.407 0.393 RESID 20 (V): C 170.800 170.800 173.961 -3.161 RESID 20 (V): CA 60.600 60.600 60.021 0.579 RESID 20 (V): CB 35.300 35.300 36.891 -1.591 RESID 21 (Q): N 131.300 131.300 125.744 5.556 RESID 21 (Q): HA 4.480 4.480 3.955 0.525 RESID 21 (Q): C 175.300 175.300 175.665 -0.365 RESID 21 (Q): CA 53.600 53.600 55.820 -2.220 RESID 21 (Q): CB 28.300 28.300 29.657 -1.357 RESID 22 (C): N 127.400 127.400 124.166 3.234 RESID 22 (C): HA 4.500 4.500 4.597 -0.097 RESID 22 (C): C 176.100 176.100 175.952 0.148 RESID 22 (C): CA 60.600 60.600 59.302 1.298 RESID 22 (C): CB 31.300 31.300 26.485 4.815 RESID 23 (D): N 129.200 129.200 118.565 10.635 RESID 23 (D): HA 4.810 4.810 4.295 0.515 RESID 23 (D): C 176.700 176.700 176.303 0.397 RESID 23 (D): CA 55.300 55.300 56.251 -0.951 RESID 23 (D): CB 41.300 41.300 39.648 1.653 RESID 24 (G): N 116.300 116.300 105.842 10.458 RESID 24 (G): C 173.700 173.700 176.039 -2.339 RESID 24 (G): CA 43.700 43.700 44.832 -1.132 RESID 25 (S): N 116.500 116.500 114.409 2.091 RESID 25 (S): HA 4.180 4.180 4.255 -0.075 RESID 25 (S): C 176.600 176.600 175.978 0.622 RESID 25 (S): CA 61.000 61.000 60.527 0.473 RESID 25 (S): CB 63.700 63.700 62.772 0.928 RESID 26 (C): N 122.000 122.000 118.367 3.633 RESID 26 (C): HA 4.400 4.400 4.330 0.070 RESID 26 (C): C 176.500 176.500 175.553 0.947 RESID 26 (C): CA 60.800 60.800 59.380 1.420 RESID 26 (C): CB 29.600 29.600 27.494 2.106 RESID 27 (N): N 117.000 117.000 116.659 0.341 RESID 27 (N): HA 4.820 4.820 4.387 0.433 RESID 27 (N): C 174.900 174.900 173.805 1.095 RESID 27 (N): CA 54.800 54.800 54.377 0.423 RESID 27 (N): CB 39.500 39.500 37.539 1.961 RESID 28 (Q): N 120.700 120.700 116.901 3.799 RESID 28 (Q): HA 4.360 4.360 4.341 0.019 RESID 28 (Q): C 174.600 174.600 175.992 -1.392 RESID 28 (Q): CA 57.100 57.100 56.099 1.001 RESID 28 (Q): CB 31.500 31.500 29.299 2.201 RESID 29 (W): N 119.600 119.600 122.752 -3.152 RESID 29 (W): HA 4.950 4.950 4.926 0.024 RESID 29 (W): C 175.400 175.400 176.391 -0.991 RESID 29 (W): CA 57.100 57.100 56.404 0.696 RESID 29 (W): CB 30.500 30.500 29.598 0.902 RESID 30 (F): N 119.600 119.600 123.043 -3.443 RESID 30 (F): HA 4.830 4.830 4.846 -0.016 RESID 30 (F): C 176.600 176.600 175.977 0.623 RESID 30 (F): CA 56.400 56.400 56.177 0.223 RESID 30 (F): CB 43.000 43.000 41.474 1.526 RESID 31 (H): N 123.600 123.600 122.924 0.676 RESID 31 (H): HA 4.230 4.230 4.858 -0.628 RESID 31 (H): C 177.400 177.400 176.143 1.257 RESID 31 (H): CA 57.100 57.100 56.242 0.858 RESID 31 (H): CB 29.800 29.800 29.354 0.446 RESID 32 (Q): N 124.100 124.100 125.124 -1.024 RESID 32 (Q): HA 3.520 3.520 3.909 -0.389 RESID 32 (Q): C 179.100 179.100 178.167 0.933 RESID 32 (Q): CA 60.600 60.600 59.399 1.201 RESID 32 (Q): CB 26.900 26.900 28.769 -1.869 RESID 33 (V): N 112.800 112.800 114.571 -1.771 RESID 33 (V): HA 4.070 4.070 3.759 0.311 RESID 33 (V): C 178.200 178.200 177.165 1.035 RESID 33 (V): CA 64.400 64.400 65.591 -1.191 RESID 33 (V): CB 31.600 31.600 31.129 0.471 RESID 34 (C): N 120.900 120.900 117.864 3.036 RESID 34 (C): HA 4.080 4.080 4.267 -0.187 RESID 34 (C): C 177.100 177.100 176.483 0.617 RESID 34 (C): CA 62.500 62.500 61.907 0.592 RESID 34 (C): CB 29.500 29.500 26.476 3.024 RESID 35 (V): N 106.500 106.500 113.416 -6.916 RESID 35 (V): HA 4.560 4.560 4.380 0.180 RESID 35 (V): C 176.200 176.200 176.440 -0.240 RESID 35 (V): CA 60.100 60.100 61.675 -1.575 RESID 35 (V): CB 31.800 31.800 31.922 -0.122 RESID 36 (G): N 109.800 109.800 109.051 0.749 RESID 36 (G): C 174.600 174.600 174.492 0.108 RESID 36 (G): CA 46.900 46.900 45.650 1.250 RESID 37 (V): N 119.000 119.000 119.949 -0.949 RESID 37 (V): HA 4.330 4.330 3.904 0.426 RESID 37 (V): C 174.000 174.000 175.457 -1.457 RESID 37 (V): CA 60.800 60.800 62.659 -1.859 RESID 37 (V): CB 34.200 34.200 32.321 1.879 RESID 38 (S): N 122.000 122.000 123.077 -1.077 RESID 38 (S): HA 4.900 4.900 4.860 0.040 RESID 38 (S): C 174.100 174.100 174.274 -0.174 RESID 38 (S): CA 55.500 55.500 55.956 -0.456 RESID 38 (S): CB 63.800 63.800 63.153 0.647 RESID 39 (P): HA 4.360 4.360 4.498 -0.138 RESID 39 (P): C 179.300 179.300 178.636 0.664 RESID 39 (P): CA 65.600 65.600 65.781 -0.181 RESID 39 (P): CB 31.900 31.900 31.892 0.008 RESID 40 (E): N 116.600 116.600 118.681 -2.081 RESID 40 (E): HA 4.160 4.160 4.102 0.058 RESID 40 (E): C 178.500 178.500 178.734 -0.234 RESID 40 (E): CA 59.100 59.100 59.030 0.070 RESID 40 (E): CB 29.200 29.200 28.193 1.007 RESID 41 (M): N 119.300 119.300 120.194 -0.894 RESID 41 (M): HA 4.260 4.260 4.262 -0.002 RESID 41 (M): C 178.200 178.200 178.385 -0.185 RESID 41 (M): CA 57.300 57.300 59.229 -1.929 RESID 41 (M): CB 33.400 33.400 32.031 1.369 RESID 42 (A): N 121.900 121.900 121.532 0.368 RESID 42 (A): HA 4.140 4.140 4.541 -0.401 RESID 42 (A): C 179.100 179.100 178.879 0.221 RESID 42 (A): CA 54.400 54.400 54.192 0.208 RESID 42 (A): CB 18.600 18.600 18.493 0.107 RESID 43 (E): N 115.100 115.100 117.339 -2.239 RESID 43 (E): HA 4.330 4.330 4.065 0.265 RESID 43 (E): C 177.600 177.600 178.543 -0.943 RESID 43 (E): CA 57.500 57.500 58.561 -1.061 RESID 43 (E): CB 30.200 30.200 29.822 0.379 RESID 44 (K): N 117.600 117.600 117.277 0.323 RESID 44 (K): HA 4.330 4.330 4.266 0.064 RESID 44 (K): C 176.200 176.200 177.331 -1.131 RESID 44 (K): CA 57.500 57.500 57.547 -0.047 RESID 44 (K): CB 34.400 34.400 33.424 0.976 RESID 45 (E): N 118.200 118.200 118.853 -0.653 RESID 45 (E): HA 4.630 4.630 4.453 0.177 RESID 45 (E): C 175.400 175.400 174.874 0.526 RESID 45 (E): CA 54.900 54.900 55.285 -0.385 RESID 45 (E): CB 32.020 32.020 33.437 -1.417 RESID 46 (D): N 121.600 121.600 122.283 -0.683 RESID 46 (D): HA 4.780 4.780 4.614 0.166 RESID 46 (D): C 175.900 175.900 176.226 -0.326 RESID 46 (D): CA 54.200 54.200 54.942 -0.742 RESID 46 (D): CB 41.000 41.000 41.704 -0.704 RESID 47 (Y): N 124.600 124.600 121.970 2.630 RESID 47 (Y): HA 4.550 4.550 4.566 -0.016 RESID 47 (Y): C 172.200 172.200 174.575 -2.375 RESID 47 (Y): CA 58.000 58.000 57.269 0.731 RESID 47 (Y): CB 39.800 39.800 37.297 2.503 RESID 48 (I): N 128.000 128.000 127.672 0.328 RESID 48 (I): HA 4.470 4.470 4.121 0.349 RESID 48 (I): C 174.800 174.800 175.639 -0.839 RESID 48 (I): CA 58.600 58.600 61.199 -2.599 RESID 48 (I): CB 38.300 38.300 36.300 2.000 RESID 49 (C): N 130.100 130.100 125.818 4.282 RESID 49 (C): HA 4.160 4.160 4.088 0.072 RESID 49 (C): C 176.400 176.400 176.235 0.165 RESID 49 (C): CA 58.500 58.500 57.008 1.492 RESID 49 (C): CB 31.800 31.800 28.633 3.167 RESID 50 (V): N 116.100 116.100 121.574 -5.474 RESID 50 (V): HA 3.800 3.800 3.600 0.200 RESID 50 (V): C 177.900 177.900 177.274 0.626 RESID 50 (V): CA 65.300 65.300 66.160 -0.860 RESID 50 (V): CB 31.800 31.800 32.127 -0.327 RESID 51 (R): N 121.800 121.800 118.577 3.223 RESID 51 (R): HA 4.240 4.240 4.078 0.162 RESID 51 (R): C 178.900 178.900 178.625 0.275 RESID 51 (R): CA 59.000 59.000 58.971 0.029 RESID 51 (R): CB 30.300 30.300 29.727 0.573 RESID 52 (C): N 123.700 123.700 115.954 7.746 RESID 52 (C): HA 4.020 4.020 4.666 -0.646 RESID 52 (C): C 176.500 176.500 176.290 0.210 RESID 52 (C): CA 63.400 63.400 60.249 3.151 RESID 52 (C): CB 30.100 30.100 26.325 3.775 RESID 53 (T): N 115.800 115.800 115.171 0.629 RESID 53 (T): HA 3.860 3.860 4.166 -0.306 RESID 53 (T): C 174.900 174.900 175.869 -0.969 RESID 53 (T): CA 65.200 65.200 64.562 0.638 RESID 53 (T): CB 69.400 69.400 69.080 0.320 RESID 54 (V): N 120.900 120.900 120.340 0.560 RESID 54 (V): HA 4.020 4.020 3.914 0.106 RESID 54 (V): C 176.600 176.600 176.126 0.474 RESID 54 (V): CA 63.200 63.200 64.596 -1.396 RESID 54 (V): CB 32.400 32.400 32.257 0.143 RESID 55 (K): N 123.100 123.100 119.356 3.744 RESID 55 (K): HA 4.210 4.210 4.564 -0.354 RESID 55 (K): C 176.700 176.700 175.266 1.434 RESID 55 (K): CA 57.200 57.200 55.437 1.763 RESID 55 (K): CB 33.100 33.100 32.955 0.145 RESID 56 (D): N 119.600 119.600 120.683 -1.083 RESID 56 (D): HA 4.580 4.580 4.516 0.064 RESID 56 (D): C 175.600 175.600 175.359 0.241 RESID 56 (D): CA 54.300 54.300 54.906 -0.606 RESID 56 (D): CB 40.800 40.800 41.191 -0.391 RESID 57 (A): N 124.700 124.700 123.244 1.456 RESID 57 (A): HA 4.540 4.540 4.660 -0.120 RESID 57 (A): CA 51.100 51.100 49.887 1.213 RESID 57 (A): CB 18.200 18.200 19.320 -1.120 RESID 58 (P): HA 4.450 4.450 4.385 0.065 RESID 58 (P): C 177.100 177.100 176.553 0.547 RESID 58 (P): CA 63.500 63.500 63.257 0.243 RESID 58 (P): CB 31.900 31.900 32.466 -0.566 RESID 59 (S): N 115.500 115.500 115.488 0.012 RESID 59 (S): HA 4.430 4.430 4.573 -0.143 RESID 59 (S): C 174.500 174.500 173.493 1.007 RESID 59 (S): CA 58.300 58.300 57.222 1.078 RESID 59 (S): CB 63.700 63.700 63.418 0.282 RESID 60 (R): N 123.600 123.600 126.823 -3.223 RESID 60 (R): HA 4.390 4.390 4.386 0.004 RESID 60 (R): C 175.300 175.300 175.543 -0.243 RESID 60 (R): CA 55.900 55.900 55.934 -0.034 RESID 60 (R): CB 30.800 30.800 29.943 0.857 N HA C CA CB H RESID 3 (M): 0.251 1.394 1.792 -1.769 3.215 ----- RESID 4 (C): 11.156 0.013 ----- 0.368 3.137 ----- RESID 5 (P): ----- 0.153 -0.102 -0.187 -2.725 ----- RESID 6 (A): 1.162 0.156 -1.954 1.078 0.501 ----- RESID 7 (V): 5.276 -0.184 1.525 2.264 -0.305 ----- RESID 8 (S): -2.751 -0.127 -0.111 -1.233 0.577 ----- RESID 9 (C): 1.647 0.451 2.455 -0.097 1.871 ----- RESID 10 (L): 16.471 0.442 -0.319 -1.035 0.669 ----- RESID 11 (Q): 7.120 -0.240 ----- -0.122 0.780 ----- RESID 12 (P): ----- -0.378 0.719 0.321 -0.051 ----- RESID 13 (E): -4.124 0.007 0.385 -0.940 3.411 ----- RESID 14 (G): -3.513 ----- -0.205 -0.319 ----- ----- RESID 15 (D): -5.579 0.090 0.557 -0.108 0.154 ----- RESID 16 (E): 2.736 0.298 -1.613 -0.318 -0.019 ----- RESID 17 (V): 1.630 -0.167 -0.199 -0.237 0.613 ----- RESID 18 (D): -0.698 0.904 1.784 1.150 0.086 ----- RESID 19 (W): 4.917 0.593 0.489 1.767 1.787 ----- RESID 20 (V): 1.644 0.393 -3.161 0.579 -1.591 ----- RESID 21 (Q): 5.556 0.525 -0.365 -2.220 -1.357 ----- RESID 22 (C): 3.234 -0.097 0.148 1.298 4.815 ----- RESID 23 (D): 10.635 0.515 0.397 -0.951 1.653 ----- RESID 24 (G): 10.458 ----- -2.339 -1.132 ----- ----- RESID 25 (S): 2.091 -0.075 0.622 0.473 0.928 ----- RESID 26 (C): 3.633 0.070 0.947 1.420 2.106 ----- RESID 27 (N): 0.341 0.433 1.095 0.423 1.961 ----- RESID 28 (Q): 3.799 0.019 -1.392 1.001 2.201 ----- RESID 29 (W): -3.152 0.024 -0.991 0.696 0.902 ----- RESID 30 (F): -3.443 -0.016 0.623 0.223 1.526 ----- RESID 31 (H): 0.676 -0.628 1.257 0.858 0.446 ----- RESID 32 (Q): -1.024 -0.389 0.933 1.201 -1.869 ----- RESID 33 (V): -1.771 0.311 1.035 -1.191 0.471 ----- RESID 34 (C): 3.036 -0.187 0.617 0.592 3.024 ----- RESID 35 (V): -6.916 0.180 -0.240 -1.575 -0.122 ----- RESID 36 (G): 0.749 ----- 0.108 1.250 ----- ----- RESID 37 (V): -0.949 0.426 -1.457 -1.859 1.879 ----- RESID 38 (S): -1.077 0.040 -0.174 -0.456 0.647 ----- RESID 39 (P): ----- -0.138 0.664 -0.181 0.008 ----- RESID 40 (E): -2.081 0.058 -0.234 0.070 1.007 ----- RESID 41 (M): -0.894 -0.002 -0.185 -1.929 1.369 ----- RESID 42 (A): 0.368 -0.401 0.221 0.208 0.107 ----- RESID 43 (E): -2.239 0.265 -0.943 -1.061 0.379 ----- RESID 44 (K): 0.323 0.064 -1.131 -0.047 0.976 ----- RESID 45 (E): -0.653 0.177 0.526 -0.385 -1.417 ----- RESID 46 (D): -0.683 0.166 -0.326 -0.742 -0.704 ----- RESID 47 (Y): 2.630 -0.016 -2.375 0.731 2.503 ----- RESID 48 (I): 0.328 0.349 -0.839 -2.599 2.000 ----- RESID 49 (C): 4.282 0.072 0.165 1.492 3.167 ----- RESID 50 (V): -5.474 0.200 0.626 -0.860 -0.327 ----- RESID 51 (R): 3.223 0.162 0.275 0.029 0.573 ----- RESID 52 (C): 7.746 -0.646 0.210 3.151 3.775 ----- RESID 53 (T): 0.629 -0.306 -0.969 0.638 0.320 ----- RESID 54 (V): 0.560 0.106 0.474 -1.396 0.143 ----- RESID 55 (K): 3.744 -0.354 1.434 1.763 0.145 ----- RESID 56 (D): -1.083 0.064 0.241 -0.606 -0.391 ----- RESID 57 (A): 1.456 -0.120 ----- 1.213 -1.120 ----- RESID 58 (P): ----- 0.065 0.547 0.243 -0.566 ----- RESID 59 (S): 0.012 -0.143 1.007 1.078 0.282 ----- RESID 60 (R): -3.223 0.004 -0.243 -0.034 0.857 ----- DATA CS_STAT_INFO N RMS: 4.577 ppm Count: 54 Average Difference: -1.337 +/- 4.419 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 59 Average Difference: -0.082 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 56 Average Difference: 0.018 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 59 Average Difference: 0.010 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 56 Average Difference: -0.797 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.884 -0.064 RESID 2 (H): C 174.000 174.000 174.198 -0.198 RESID 2 (H): CA 55.800 55.800 57.273 -1.472 RESID 2 (H): CB 30.400 30.400 30.581 -0.180 RESID 3 (M): N 121.100 121.100 123.999 -2.899 RESID 3 (M): HA 5.220 5.220 4.452 0.768 RESID 3 (M): C 176.100 176.100 174.414 1.686 RESID 3 (M): CA 55.800 55.800 55.841 -0.041 RESID 3 (M): CB 34.500 34.500 33.309 1.190 RESID 4 (C): N 129.800 129.800 120.073 9.727 RESID 4 (C): HA 5.230 5.230 4.840 0.390 RESID 4 (C): CA 57.000 57.000 57.267 -0.267 RESID 4 (C): CB 30.200 30.200 26.872 3.328 RESID 5 (P): HA 4.780 4.780 4.316 0.464 RESID 5 (P): C 176.800 176.800 177.376 -0.576 RESID 5 (P): CA 63.300 63.300 63.943 -0.643 RESID 5 (P): CB 30.100 30.100 32.338 -2.238 RESID 6 (A): N 125.200 125.200 120.859 4.341 RESID 6 (A): HA 4.480 4.480 4.488 -0.008 RESID 6 (A): C 176.800 176.800 179.019 -2.219 RESID 6 (A): CA 53.300 53.300 52.388 0.912 RESID 6 (A): CB 20.200 20.200 19.786 0.414 RESID 7 (V): N 121.500 121.500 115.720 5.780 RESID 7 (V): HA 3.730 3.730 3.938 -0.208 RESID 7 (V): C 177.600 177.600 177.243 0.357 RESID 7 (V): CA 66.300 66.300 64.695 1.605 RESID 7 (V): CB 31.300 31.300 31.793 -0.493 RESID 8 (S): N 113.200 113.200 115.060 -1.860 RESID 8 (S): HA 4.550 4.550 4.532 0.018 RESID 8 (S): C 172.900 172.900 173.882 -0.982 RESID 8 (S): CA 56.700 56.700 56.822 -0.122 RESID 8 (S): CB 63.300 63.300 61.833 1.467 RESID 9 (C): N 126.000 126.000 122.847 3.153 RESID 9 (C): HA 5.260 5.260 4.832 0.428 RESID 9 (C): C 177.300 177.300 175.347 1.953 RESID 9 (C): CA 58.200 58.200 58.631 -0.431 RESID 9 (C): CB 29.600 29.600 26.763 2.837 RESID 10 (L): N 135.700 135.700 127.453 8.247 RESID 10 (L): HA 4.180 4.180 4.338 -0.158 RESID 10 (L): C 176.300 176.300 176.705 -0.405 RESID 10 (L): CA 55.900 55.900 55.075 0.825 RESID 10 (L): CB 41.500 41.500 42.685 -1.185 RESID 11 (Q): N 120.100 120.100 119.551 0.549 RESID 11 (Q): HA 3.870 3.870 4.700 -0.830 RESID 11 (Q): CA 55.400 55.400 52.834 2.566 RESID 11 (Q): CB 28.100 28.100 28.289 -0.189 RESID 12 (P): HA 4.230 4.230 4.555 -0.325 RESID 12 (P): C 176.700 176.700 176.109 0.591 RESID 12 (P): CA 62.700 62.700 62.877 -0.177 RESID 12 (P): CB 31.300 31.300 32.151 -0.851 RESID 13 (E): N 120.800 120.800 121.828 -1.028 RESID 13 (E): HA 4.340 4.340 4.520 -0.180 RESID 13 (E): C 176.700 176.700 175.607 1.093 RESID 13 (E): CA 55.600 55.600 56.008 -0.408 RESID 13 (E): CB 32.100 32.100 31.052 1.048 RESID 14 (G): N 109.000 109.000 111.651 -2.651 RESID 14 (G): C 174.100 174.100 173.851 0.249 RESID 14 (G): CA 44.800 44.800 44.663 0.136 RESID 15 (D): N 118.800 118.800 124.789 -5.989 RESID 15 (D): HA 4.680 4.680 4.687 -0.007 RESID 15 (D): C 177.000 177.000 175.686 1.314 RESID 15 (D): CA 55.500 55.500 54.016 1.484 RESID 15 (D): CB 41.400 41.400 40.047 1.353 RESID 16 (E): N 120.100 120.100 120.262 -0.162 RESID 16 (E): HA 4.560 4.560 3.989 0.571 RESID 16 (E): C 175.400 175.400 174.989 0.411 RESID 16 (E): CA 55.600 55.600 57.005 -1.405 RESID 16 (E): CB 29.200 29.200 29.052 0.148 RESID 17 (V): N 120.100 120.100 123.683 -3.583 RESID 17 (V): HA 3.960 3.960 4.226 -0.266 RESID 17 (V): C 174.500 174.500 175.942 -1.442 RESID 17 (V): CA 61.600 61.600 62.099 -0.499 RESID 17 (V): CB 33.200 33.200 33.262 -0.062 RESID 18 (D): N 122.700 122.700 126.804 -4.104 RESID 18 (D): HA 5.130 5.130 4.703 0.427 RESID 18 (D): C 176.900 176.900 175.307 1.593 RESID 18 (D): CA 54.200 54.200 55.672 -1.472 RESID 18 (D): CB 42.500 42.500 41.133 1.367 RESID 19 (W): N 124.200 124.200 123.426 0.774 RESID 19 (W): HA 5.640 5.640 5.070 0.570 RESID 19 (W): C 176.200 176.200 175.776 0.424 RESID 19 (W): CA 57.300 57.300 56.446 0.855 RESID 19 (W): CB 34.100 34.100 31.928 2.172 RESID 20 (V): N 121.500 121.500 124.183 -2.683 RESID 20 (V): HA 4.800 4.800 4.376 0.424 RESID 20 (V): C 170.800 170.800 174.127 -3.327 RESID 20 (V): CA 60.600 60.600 60.427 0.173 RESID 20 (V): CB 35.300 35.300 34.312 0.988 RESID 21 (Q): N 131.300 131.300 127.401 3.899 RESID 21 (Q): HA 4.480 4.480 3.736 0.744 RESID 21 (Q): C 175.300 175.300 175.055 0.245 RESID 21 (Q): CA 53.600 53.600 55.225 -1.625 RESID 21 (Q): CB 28.300 28.300 29.032 -0.732 RESID 22 (C): N 127.400 127.400 128.421 -1.021 RESID 22 (C): HA 4.500 4.500 4.899 -0.399 RESID 22 (C): C 176.100 176.100 175.784 0.316 RESID 22 (C): CA 60.600 60.600 57.991 2.609 RESID 22 (C): CB 31.300 31.300 25.351 5.949 RESID 23 (D): N 129.200 129.200 127.534 1.666 RESID 23 (D): HA 4.810 4.810 4.355 0.455 RESID 23 (D): C 176.700 176.700 176.743 -0.043 RESID 23 (D): CA 55.300 55.300 55.803 -0.503 RESID 23 (D): CB 41.300 41.300 41.113 0.187 RESID 24 (G): N 116.300 116.300 107.005 9.295 RESID 24 (G): C 173.700 173.700 174.812 -1.112 RESID 24 (G): CA 43.700 43.700 44.866 -1.166 RESID 25 (S): N 116.500 116.500 115.303 1.197 RESID 25 (S): HA 4.180 4.180 4.353 -0.173 RESID 25 (S): C 176.600 176.600 174.404 2.196 RESID 25 (S): CA 61.000 61.000 58.229 2.771 RESID 25 (S): CB 63.700 63.700 61.332 2.368 RESID 26 (C): N 122.000 122.000 118.843 3.157 RESID 26 (C): HA 4.400 4.400 4.536 -0.136 RESID 26 (C): C 176.500 176.500 174.027 2.473 RESID 26 (C): CA 60.800 60.800 59.440 1.360 RESID 26 (C): CB 29.600 29.600 28.697 0.903 RESID 27 (N): N 117.000 117.000 118.637 -1.637 RESID 27 (N): HA 4.820 4.820 4.485 0.335 RESID 27 (N): C 174.900 174.900 174.275 0.625 RESID 27 (N): CA 54.800 54.800 54.095 0.705 RESID 27 (N): CB 39.500 39.500 36.542 2.958 RESID 28 (Q): N 120.700 120.700 118.346 2.354 RESID 28 (Q): HA 4.360 4.360 4.248 0.112 RESID 28 (Q): C 174.600 174.600 175.717 -1.117 RESID 28 (Q): CA 57.100 57.100 56.174 0.926 RESID 28 (Q): CB 31.500 31.500 29.349 2.151 RESID 29 (W): N 119.600 119.600 126.107 -6.507 RESID 29 (W): HA 4.950 4.950 4.754 0.196 RESID 29 (W): C 175.400 175.400 176.009 -0.609 RESID 29 (W): CA 57.100 57.100 57.375 -0.275 RESID 29 (W): CB 30.500 30.500 29.706 0.794 RESID 30 (F): N 119.600 119.600 121.268 -1.668 RESID 30 (F): HA 4.830 4.830 4.367 0.463 RESID 30 (F): C 176.600 176.600 174.615 1.985 RESID 30 (F): CA 56.400 56.400 55.652 0.748 RESID 30 (F): CB 43.000 43.000 41.922 1.078 RESID 31 (H): N 123.600 123.600 116.372 7.228 RESID 31 (H): HA 4.230 4.230 4.564 -0.334 RESID 31 (H): C 177.400 177.400 175.286 2.114 RESID 31 (H): CA 57.100 57.100 54.100 3.000 RESID 31 (H): CB 29.800 29.800 29.824 -0.024 RESID 32 (Q): N 124.100 124.100 124.950 -0.850 RESID 32 (Q): HA 3.520 3.520 3.836 -0.316 RESID 32 (Q): C 179.100 179.100 177.923 1.177 RESID 32 (Q): CA 60.600 60.600 59.950 0.650 RESID 32 (Q): CB 26.900 26.900 28.928 -2.028 RESID 33 (V): N 112.800 112.800 112.741 0.059 RESID 33 (V): HA 4.070 4.070 3.768 0.302 RESID 33 (V): C 178.200 178.200 176.847 1.353 RESID 33 (V): CA 64.400 64.400 65.044 -0.644 RESID 33 (V): CB 31.600 31.600 31.528 0.072 RESID 34 (C): N 120.900 120.900 117.706 3.194 RESID 34 (C): HA 4.080 4.080 4.440 -0.360 RESID 34 (C): C 177.100 177.100 176.294 0.806 RESID 34 (C): CA 62.500 62.500 60.746 1.754 RESID 34 (C): CB 29.500 29.500 26.392 3.108 RESID 35 (V): N 106.500 106.500 114.902 -8.402 RESID 35 (V): HA 4.560 4.560 4.569 -0.009 RESID 35 (V): C 176.200 176.200 176.385 -0.185 RESID 35 (V): CA 60.100 60.100 61.290 -1.190 RESID 35 (V): CB 31.800 31.800 33.064 -1.264 RESID 36 (G): N 109.800 109.800 108.272 1.528 RESID 36 (G): C 174.600 174.600 174.313 0.287 RESID 36 (G): CA 46.900 46.900 44.997 1.903 RESID 37 (V): N 119.000 119.000 121.569 -2.569 RESID 37 (V): HA 4.330 4.330 4.073 0.257 RESID 37 (V): C 174.000 174.000 176.012 -2.012 RESID 37 (V): CA 60.800 60.800 61.669 -0.869 RESID 37 (V): CB 34.200 34.200 32.131 2.069 RESID 38 (S): N 122.000 122.000 122.749 -0.749 RESID 38 (S): HA 4.900 4.900 4.894 0.006 RESID 38 (S): C 174.100 174.100 174.637 -0.537 RESID 38 (S): CA 55.500 55.500 56.029 -0.529 RESID 38 (S): CB 63.800 63.800 63.817 -0.017 RESID 39 (P): HA 4.360 4.360 4.361 -0.001 RESID 39 (P): C 179.300 179.300 178.884 0.416 RESID 39 (P): CA 65.600 65.600 65.429 0.171 RESID 39 (P): CB 31.900 31.900 31.827 0.073 RESID 40 (E): N 116.600 116.600 119.263 -2.663 RESID 40 (E): HA 4.160 4.160 4.069 0.091 RESID 40 (E): C 178.500 178.500 178.648 -0.148 RESID 40 (E): CA 59.100 59.100 59.699 -0.599 RESID 40 (E): CB 29.200 29.200 29.382 -0.182 RESID 41 (M): N 119.300 119.300 118.395 0.905 RESID 41 (M): HA 4.260 4.260 4.144 0.116 RESID 41 (M): C 178.200 178.200 178.958 -0.758 RESID 41 (M): CA 57.300 57.300 59.077 -1.776 RESID 41 (M): CB 33.400 33.400 32.728 0.672 RESID 42 (A): N 121.900 121.900 120.928 0.972 RESID 42 (A): HA 4.140 4.140 4.090 0.050 RESID 42 (A): C 179.100 179.100 178.645 0.455 RESID 42 (A): CA 54.400 54.400 54.825 -0.425 RESID 42 (A): CB 18.600 18.600 18.352 0.248 RESID 43 (E): N 115.100 115.100 117.536 -2.436 RESID 43 (E): HA 4.330 4.330 4.202 0.128 RESID 43 (E): C 177.600 177.600 178.572 -0.972 RESID 43 (E): CA 57.500 57.500 58.184 -0.683 RESID 43 (E): CB 30.200 30.200 30.121 0.079 RESID 44 (K): N 117.600 117.600 119.110 -1.510 RESID 44 (K): HA 4.330 4.330 4.170 0.160 RESID 44 (K): C 176.200 176.200 177.403 -1.203 RESID 44 (K): CA 57.500 57.500 57.756 -0.256 RESID 44 (K): CB 34.400 34.400 33.202 1.198 RESID 45 (E): N 118.200 118.200 118.249 -0.049 RESID 45 (E): HA 4.630 4.630 4.431 0.199 RESID 45 (E): C 175.400 175.400 174.928 0.472 RESID 45 (E): CA 54.900 54.900 55.341 -0.441 RESID 45 (E): CB 32.020 32.020 31.624 0.396 RESID 46 (D): N 121.600 121.600 120.697 0.903 RESID 46 (D): HA 4.780 4.780 4.653 0.127 RESID 46 (D): C 175.900 175.900 175.987 -0.087 RESID 46 (D): CA 54.200 54.200 53.842 0.359 RESID 46 (D): CB 41.000 41.000 41.511 -0.511 RESID 47 (Y): N 124.600 124.600 127.331 -2.731 RESID 47 (Y): HA 4.550 4.550 4.445 0.105 RESID 47 (Y): C 172.200 172.200 174.616 -2.416 RESID 47 (Y): CA 58.000 58.000 57.298 0.702 RESID 47 (Y): CB 39.800 39.800 37.564 2.236 RESID 48 (I): N 128.000 128.000 125.397 2.603 RESID 48 (I): HA 4.470 4.470 3.870 0.600 RESID 48 (I): C 174.800 174.800 176.063 -1.263 RESID 48 (I): CA 58.600 58.600 61.127 -2.527 RESID 48 (I): CB 38.300 38.300 36.067 2.233 RESID 49 (C): N 130.100 130.100 126.937 3.163 RESID 49 (C): HA 4.160 4.160 4.194 -0.034 RESID 49 (C): C 176.400 176.400 177.125 -0.725 RESID 49 (C): CA 58.500 58.500 56.849 1.651 RESID 49 (C): CB 31.800 31.800 28.265 3.535 RESID 50 (V): N 116.100 116.100 118.342 -2.242 RESID 50 (V): HA 3.800 3.800 3.729 0.071 RESID 50 (V): C 177.900 177.900 177.680 0.220 RESID 50 (V): CA 65.300 65.300 64.920 0.380 RESID 50 (V): CB 31.800 31.800 31.502 0.298 RESID 51 (R): N 121.800 121.800 120.254 1.546 RESID 51 (R): HA 4.240 4.240 4.052 0.188 RESID 51 (R): C 178.900 178.900 178.548 0.352 RESID 51 (R): CA 59.000 59.000 59.181 -0.181 RESID 51 (R): CB 30.300 30.300 29.733 0.567 RESID 52 (C): N 123.700 123.700 117.799 5.901 RESID 52 (C): HA 4.020 4.020 4.427 -0.407 RESID 52 (C): C 176.500 176.500 177.354 -0.854 RESID 52 (C): CA 63.400 63.400 61.970 1.430 RESID 52 (C): CB 30.100 30.100 26.154 3.946 RESID 53 (T): N 115.800 115.800 116.694 -0.894 RESID 53 (T): HA 3.860 3.860 3.935 -0.075 RESID 53 (T): C 174.900 174.900 176.033 -1.133 RESID 53 (T): CA 65.200 65.200 66.123 -0.923 RESID 53 (T): CB 69.400 69.400 68.770 0.630 RESID 54 (V): N 120.900 120.900 120.170 0.730 RESID 54 (V): HA 4.020 4.020 3.763 0.257 RESID 54 (V): C 176.600 176.600 176.739 -0.139 RESID 54 (V): CA 63.200 63.200 65.133 -1.933 RESID 54 (V): CB 32.400 32.400 31.938 0.462 RESID 55 (K): N 123.100 123.100 118.216 4.884 RESID 55 (K): HA 4.210 4.210 4.085 0.125 RESID 55 (K): C 176.700 176.700 177.110 -0.410 RESID 55 (K): CA 57.200 57.200 58.632 -1.432 RESID 55 (K): CB 33.100 33.100 32.974 0.126 RESID 56 (D): N 119.600 119.600 116.509 3.091 RESID 56 (D): HA 4.580 4.580 4.637 -0.057 RESID 56 (D): C 175.600 175.600 174.675 0.925 RESID 56 (D): CA 54.300 54.300 54.261 0.039 RESID 56 (D): CB 40.800 40.800 43.551 -2.751 RESID 57 (A): N 124.700 124.700 122.957 1.743 RESID 57 (A): HA 4.540 4.540 4.105 0.435 RESID 57 (A): CA 51.100 51.100 52.167 -1.067 RESID 57 (A): CB 18.200 18.200 18.085 0.115 RESID 58 (P): HA 4.450 4.450 4.373 0.077 RESID 58 (P): C 177.100 177.100 176.350 0.750 RESID 58 (P): CA 63.500 63.500 63.702 -0.202 RESID 58 (P): CB 31.900 31.900 30.547 1.353 RESID 59 (S): N 115.500 115.500 117.023 -1.523 RESID 59 (S): HA 4.430 4.430 4.647 -0.217 RESID 59 (S): C 174.500 174.500 173.092 1.408 RESID 59 (S): CA 58.300 58.300 57.040 1.260 RESID 59 (S): CB 63.700 63.700 64.463 -0.763 RESID 60 (R): N 123.600 123.600 121.681 1.919 RESID 60 (R): HA 4.390 4.390 4.574 -0.184 RESID 60 (R): C 175.300 175.300 175.222 0.078 RESID 60 (R): CA 55.900 55.900 55.919 -0.019 RESID 60 (R): CB 30.800 30.800 30.776 0.024 N HA C CA CB H RESID 3 (M): -2.899 0.768 1.686 -0.041 1.190 ----- RESID 4 (C): 9.727 0.390 ----- -0.267 3.328 ----- RESID 5 (P): ----- 0.464 -0.576 -0.643 -2.238 ----- RESID 6 (A): 4.341 -0.008 -2.219 0.912 0.414 ----- RESID 7 (V): 5.780 -0.208 0.357 1.605 -0.493 ----- RESID 8 (S): -1.860 0.018 -0.982 -0.122 1.467 ----- RESID 9 (C): 3.153 0.428 1.953 -0.431 2.837 ----- RESID 10 (L): 8.247 -0.158 -0.405 0.825 -1.185 ----- RESID 11 (Q): 0.549 -0.830 ----- 2.566 -0.189 ----- RESID 12 (P): ----- -0.325 0.591 -0.177 -0.851 ----- RESID 13 (E): -1.028 -0.180 1.093 -0.408 1.048 ----- RESID 14 (G): -2.651 ----- 0.249 0.136 ----- ----- RESID 15 (D): -5.989 -0.007 1.314 1.484 1.353 ----- RESID 16 (E): -0.162 0.571 0.411 -1.405 0.148 ----- RESID 17 (V): -3.583 -0.266 -1.442 -0.499 -0.062 ----- RESID 18 (D): -4.104 0.427 1.593 -1.472 1.367 ----- RESID 19 (W): 0.774 0.570 0.424 0.855 2.172 ----- RESID 20 (V): -2.683 0.424 -3.327 0.173 0.988 ----- RESID 21 (Q): 3.899 0.744 0.245 -1.625 -0.732 ----- RESID 22 (C): -1.021 -0.399 0.316 2.609 5.949 ----- RESID 23 (D): 1.666 0.455 -0.043 -0.503 0.187 ----- RESID 24 (G): 9.295 ----- -1.112 -1.166 ----- ----- RESID 25 (S): 1.197 -0.173 2.196 2.771 2.368 ----- RESID 26 (C): 3.157 -0.136 2.473 1.360 0.903 ----- RESID 27 (N): -1.637 0.335 0.625 0.705 2.958 ----- RESID 28 (Q): 2.354 0.112 -1.117 0.926 2.151 ----- RESID 29 (W): -6.507 0.196 -0.609 -0.275 0.794 ----- RESID 30 (F): -1.668 0.463 1.985 0.748 1.078 ----- RESID 31 (H): 7.228 -0.334 2.114 3.000 -0.024 ----- RESID 32 (Q): -0.850 -0.316 1.177 0.650 -2.028 ----- RESID 33 (V): 0.059 0.302 1.353 -0.644 0.072 ----- RESID 34 (C): 3.194 -0.360 0.806 1.754 3.108 ----- RESID 35 (V): -8.402 -0.009 -0.185 -1.190 -1.264 ----- RESID 36 (G): 1.528 ----- 0.287 1.903 ----- ----- RESID 37 (V): -2.569 0.257 -2.012 -0.869 2.069 ----- RESID 38 (S): -0.749 0.006 -0.537 -0.529 -0.017 ----- RESID 39 (P): ----- -0.001 0.416 0.171 0.073 ----- RESID 40 (E): -2.663 0.091 -0.148 -0.599 -0.182 ----- RESID 41 (M): 0.905 0.116 -0.758 -1.776 0.672 ----- RESID 42 (A): 0.972 0.050 0.455 -0.425 0.248 ----- RESID 43 (E): -2.436 0.128 -0.972 -0.683 0.079 ----- RESID 44 (K): -1.510 0.160 -1.203 -0.256 1.198 ----- RESID 45 (E): -0.049 0.199 0.472 -0.441 0.396 ----- RESID 46 (D): 0.903 0.127 -0.087 0.359 -0.511 ----- RESID 47 (Y): -2.731 0.105 -2.416 0.702 2.236 ----- RESID 48 (I): 2.603 0.600 -1.263 -2.527 2.233 ----- RESID 49 (C): 3.163 -0.034 -0.725 1.651 3.535 ----- RESID 50 (V): -2.242 0.071 0.220 0.380 0.298 ----- RESID 51 (R): 1.546 0.188 0.352 -0.181 0.567 ----- RESID 52 (C): 5.901 -0.407 -0.854 1.430 3.946 ----- RESID 53 (T): -0.894 -0.075 -1.133 -0.923 0.630 ----- RESID 54 (V): 0.730 0.257 -0.139 -1.933 0.462 ----- RESID 55 (K): 4.884 0.125 -0.410 -1.432 0.126 ----- RESID 56 (D): 3.091 -0.057 0.925 0.039 -2.751 ----- RESID 57 (A): 1.743 0.435 ----- -1.067 0.115 ----- RESID 58 (P): ----- 0.077 0.750 -0.202 1.353 ----- RESID 59 (S): -1.523 -0.217 1.408 1.260 -0.763 ----- RESID 60 (R): 1.919 -0.184 0.078 -0.019 0.024 ----- DATA CS_STAT_INFO N RMS: 3.752 ppm Count: 54 Average Difference: -0.594 +/- 3.739 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 59 Average Difference: -0.085 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 56 Average Difference: -0.062 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 59 Average Difference: -0.081 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 56 Average Difference: -0.762 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 5.015 -0.195 RESID 2 (H): C 174.000 174.000 173.209 0.791 RESID 2 (H): CA 55.800 55.800 55.985 -0.185 RESID 2 (H): CB 30.400 30.400 30.440 -0.040 RESID 3 (M): N 121.100 121.100 120.098 1.002 RESID 3 (M): HA 5.220 5.220 4.622 0.598 RESID 3 (M): C 176.100 176.100 174.133 1.967 RESID 3 (M): CA 55.800 55.800 55.681 0.119 RESID 3 (M): CB 34.500 34.500 34.472 0.028 RESID 4 (C): N 129.800 129.800 125.353 4.447 RESID 4 (C): HA 5.230 5.230 4.991 0.239 RESID 4 (C): CA 57.000 57.000 56.625 0.375 RESID 4 (C): CB 30.200 30.200 26.830 3.370 RESID 5 (P): HA 4.780 4.780 4.552 0.228 RESID 5 (P): C 176.800 176.800 175.720 1.080 RESID 5 (P): CA 63.300 63.300 63.215 0.085 RESID 5 (P): CB 30.100 30.100 30.959 -0.859 RESID 6 (A): N 125.200 125.200 126.534 -1.334 RESID 6 (A): HA 4.480 4.480 4.449 0.031 RESID 6 (A): C 176.800 176.800 176.450 0.350 RESID 6 (A): CA 53.300 53.300 51.871 1.429 RESID 6 (A): CB 20.200 20.200 20.703 -0.503 RESID 7 (V): N 121.500 121.500 121.019 0.481 RESID 7 (V): HA 3.730 3.730 3.505 0.225 RESID 7 (V): C 177.600 177.600 176.665 0.935 RESID 7 (V): CA 66.300 66.300 65.118 1.182 RESID 7 (V): CB 31.300 31.300 31.163 0.136 RESID 8 (S): N 113.200 113.200 114.243 -1.043 RESID 8 (S): HA 4.550 4.550 4.510 0.040 RESID 8 (S): C 172.900 172.900 173.929 -1.029 RESID 8 (S): CA 56.700 56.700 58.272 -1.572 RESID 8 (S): CB 63.300 63.300 65.003 -1.703 RESID 9 (C): N 126.000 126.000 120.135 5.865 RESID 9 (C): HA 5.260 5.260 4.170 1.090 RESID 9 (C): C 177.300 177.300 175.895 1.405 RESID 9 (C): CA 58.200 58.200 59.061 -0.861 RESID 9 (C): CB 29.600 29.600 25.906 3.694 RESID 10 (L): N 135.700 135.700 122.946 12.754 RESID 10 (L): HA 4.180 4.180 4.083 0.097 RESID 10 (L): C 176.300 176.300 176.876 -0.576 RESID 10 (L): CA 55.900 55.900 56.298 -0.398 RESID 10 (L): CB 41.500 41.500 42.157 -0.657 RESID 11 (Q): N 120.100 120.100 115.183 4.917 RESID 11 (Q): HA 3.870 3.870 4.465 -0.595 RESID 11 (Q): CA 55.400 55.400 55.300 0.100 RESID 11 (Q): CB 28.100 28.100 27.516 0.584 RESID 12 (P): HA 4.230 4.230 4.518 -0.288 RESID 12 (P): C 176.700 176.700 176.846 -0.146 RESID 12 (P): CA 62.700 62.700 63.025 -0.325 RESID 12 (P): CB 31.300 31.300 31.930 -0.630 RESID 13 (E): N 120.800 120.800 124.292 -3.492 RESID 13 (E): HA 4.340 4.340 4.335 0.005 RESID 13 (E): C 176.700 176.700 176.161 0.539 RESID 13 (E): CA 55.600 55.600 56.297 -0.697 RESID 13 (E): CB 32.100 32.100 28.293 3.807 RESID 14 (G): N 109.000 109.000 113.691 -4.691 RESID 14 (G): C 174.100 174.100 173.836 0.264 RESID 14 (G): CA 44.800 44.800 45.086 -0.285 RESID 15 (D): N 118.800 118.800 123.559 -4.759 RESID 15 (D): HA 4.680 4.680 4.652 0.028 RESID 15 (D): C 177.000 177.000 176.805 0.195 RESID 15 (D): CA 55.500 55.500 55.025 0.475 RESID 15 (D): CB 41.400 41.400 41.245 0.155 RESID 16 (E): N 120.100 120.100 117.645 2.455 RESID 16 (E): HA 4.560 4.560 4.074 0.486 RESID 16 (E): C 175.400 175.400 176.775 -1.375 RESID 16 (E): CA 55.600 55.600 56.768 -1.168 RESID 16 (E): CB 29.200 29.200 29.317 -0.117 RESID 17 (V): N 120.100 120.100 122.219 -2.119 RESID 17 (V): HA 3.960 3.960 3.890 0.070 RESID 17 (V): C 174.500 174.500 175.237 -0.737 RESID 17 (V): CA 61.600 61.600 62.674 -1.074 RESID 17 (V): CB 33.200 33.200 32.377 0.823 RESID 18 (D): N 122.700 122.700 126.739 -4.039 RESID 18 (D): HA 5.130 5.130 4.447 0.683 RESID 18 (D): C 176.900 176.900 175.355 1.545 RESID 18 (D): CA 54.200 54.200 54.665 -0.465 RESID 18 (D): CB 42.500 42.500 42.023 0.477 RESID 19 (W): N 124.200 124.200 120.779 3.421 RESID 19 (W): HA 5.640 5.640 5.537 0.103 RESID 19 (W): C 176.200 176.200 176.417 -0.217 RESID 19 (W): CA 57.300 57.300 55.170 2.130 RESID 19 (W): CB 34.100 34.100 31.506 2.594 RESID 20 (V): N 121.500 121.500 123.849 -2.349 RESID 20 (V): HA 4.800 4.800 4.446 0.354 RESID 20 (V): C 170.800 170.800 175.072 -4.272 RESID 20 (V): CA 60.600 60.600 60.231 0.369 RESID 20 (V): CB 35.300 35.300 33.795 1.505 RESID 21 (Q): N 131.300 131.300 128.151 3.149 RESID 21 (Q): HA 4.480 4.480 4.563 -0.083 RESID 21 (Q): C 175.300 175.300 174.681 0.619 RESID 21 (Q): CA 53.600 53.600 55.438 -1.838 RESID 21 (Q): CB 28.300 28.300 30.230 -1.929 RESID 22 (C): N 127.400 127.400 126.113 1.287 RESID 22 (C): HA 4.500 4.500 5.131 -0.631 RESID 22 (C): C 176.100 176.100 175.511 0.589 RESID 22 (C): CA 60.600 60.600 56.779 3.821 RESID 22 (C): CB 31.300 31.300 25.331 5.969 RESID 23 (D): N 129.200 129.200 127.255 1.945 RESID 23 (D): HA 4.810 4.810 4.387 0.423 RESID 23 (D): C 176.700 176.700 176.912 -0.212 RESID 23 (D): CA 55.300 55.300 56.501 -1.201 RESID 23 (D): CB 41.300 41.300 41.055 0.245 RESID 24 (G): N 116.300 116.300 107.504 8.796 RESID 24 (G): C 173.700 173.700 173.963 -0.263 RESID 24 (G): CA 43.700 43.700 45.489 -1.789 RESID 25 (S): N 116.500 116.500 116.997 -0.497 RESID 25 (S): HA 4.180 4.180 4.023 0.157 RESID 25 (S): C 176.600 176.600 173.737 2.863 RESID 25 (S): CA 61.000 61.000 59.168 1.832 RESID 25 (S): CB 63.700 63.700 61.609 2.091 RESID 26 (C): N 122.000 122.000 118.717 3.283 RESID 26 (C): HA 4.400 4.400 4.560 -0.160 RESID 26 (C): C 176.500 176.500 174.310 2.190 RESID 26 (C): CA 60.800 60.800 59.425 1.375 RESID 26 (C): CB 29.600 29.600 28.760 0.840 RESID 27 (N): N 117.000 117.000 115.053 1.947 RESID 27 (N): HA 4.820 4.820 4.322 0.498 RESID 27 (N): C 174.900 174.900 174.067 0.833 RESID 27 (N): CA 54.800 54.800 54.313 0.487 RESID 27 (N): CB 39.500 39.500 37.298 2.202 RESID 28 (Q): N 120.700 120.700 116.851 3.849 RESID 28 (Q): HA 4.360 4.360 4.335 0.025 RESID 28 (Q): C 174.600 174.600 175.380 -0.780 RESID 28 (Q): CA 57.100 57.100 54.639 2.461 RESID 28 (Q): CB 31.500 31.500 29.201 2.299 RESID 29 (W): N 119.600 119.600 122.464 -2.864 RESID 29 (W): HA 4.950 4.950 4.617 0.333 RESID 29 (W): C 175.400 175.400 175.733 -0.333 RESID 29 (W): CA 57.100 57.100 56.556 0.544 RESID 29 (W): CB 30.500 30.500 29.102 1.398 RESID 30 (F): N 119.600 119.600 122.062 -2.462 RESID 30 (F): HA 4.830 4.830 4.989 -0.159 RESID 30 (F): C 176.600 176.600 175.848 0.752 RESID 30 (F): CA 56.400 56.400 56.191 0.209 RESID 30 (F): CB 43.000 43.000 41.425 1.575 RESID 31 (H): N 123.600 123.600 119.638 3.962 RESID 31 (H): HA 4.230 4.230 5.476 -1.246 RESID 31 (H): C 177.400 177.400 176.644 0.756 RESID 31 (H): CA 57.100 57.100 54.293 2.807 RESID 31 (H): CB 29.800 29.800 31.614 -1.814 RESID 32 (Q): N 124.100 124.100 120.954 3.146 RESID 32 (Q): HA 3.520 3.520 4.046 -0.526 RESID 32 (Q): C 179.100 179.100 178.262 0.838 RESID 32 (Q): CA 60.600 60.600 59.721 0.879 RESID 32 (Q): CB 26.900 26.900 28.825 -1.925 RESID 33 (V): N 112.800 112.800 113.333 -0.533 RESID 33 (V): HA 4.070 4.070 3.975 0.095 RESID 33 (V): C 178.200 178.200 176.399 1.801 RESID 33 (V): CA 64.400 64.400 64.394 0.006 RESID 33 (V): CB 31.600 31.600 30.980 0.620 RESID 34 (C): N 120.900 120.900 117.333 3.567 RESID 34 (C): HA 4.080 4.080 4.198 -0.118 RESID 34 (C): C 177.100 177.100 175.908 1.192 RESID 34 (C): CA 62.500 62.500 60.717 1.783 RESID 34 (C): CB 29.500 29.500 26.320 3.180 RESID 35 (V): N 106.500 106.500 112.695 -6.195 RESID 35 (V): HA 4.560 4.560 4.112 0.448 RESID 35 (V): C 176.200 176.200 176.522 -0.322 RESID 35 (V): CA 60.100 60.100 61.758 -1.658 RESID 35 (V): CB 31.800 31.800 32.418 -0.618 RESID 36 (G): N 109.800 109.800 109.593 0.207 RESID 36 (G): C 174.600 174.600 174.316 0.284 RESID 36 (G): CA 46.900 46.900 45.718 1.182 RESID 37 (V): N 119.000 119.000 119.891 -0.891 RESID 37 (V): HA 4.330 4.330 4.359 -0.029 RESID 37 (V): C 174.000 174.000 175.471 -1.471 RESID 37 (V): CA 60.800 60.800 60.513 0.287 RESID 37 (V): CB 34.200 34.200 34.008 0.192 RESID 38 (S): N 122.000 122.000 122.601 -0.601 RESID 38 (S): HA 4.900 4.900 4.686 0.214 RESID 38 (S): C 174.100 174.100 174.238 -0.138 RESID 38 (S): CA 55.500 55.500 57.450 -1.950 RESID 38 (S): CB 63.800 63.800 63.106 0.694 RESID 39 (P): HA 4.360 4.360 4.302 0.058 RESID 39 (P): C 179.300 179.300 178.317 0.983 RESID 39 (P): CA 65.600 65.600 65.076 0.524 RESID 39 (P): CB 31.900 31.900 31.821 0.079 RESID 40 (E): N 116.600 116.600 118.470 -1.870 RESID 40 (E): HA 4.160 4.160 4.037 0.123 RESID 40 (E): C 178.500 178.500 178.553 -0.053 RESID 40 (E): CA 59.100 59.100 59.156 -0.056 RESID 40 (E): CB 29.200 29.200 28.529 0.671 RESID 41 (M): N 119.300 119.300 120.707 -1.407 RESID 41 (M): HA 4.260 4.260 4.337 -0.077 RESID 41 (M): C 178.200 178.200 177.926 0.274 RESID 41 (M): CA 57.300 57.300 58.093 -0.793 RESID 41 (M): CB 33.400 33.400 32.631 0.769 RESID 42 (A): N 121.900 121.900 121.120 0.780 RESID 42 (A): HA 4.140 4.140 4.189 -0.049 RESID 42 (A): C 179.100 179.100 178.557 0.543 RESID 42 (A): CA 54.400 54.400 54.536 -0.136 RESID 42 (A): CB 18.600 18.600 18.409 0.191 RESID 43 (E): N 115.100 115.100 117.721 -2.621 RESID 43 (E): HA 4.330 4.330 4.186 0.144 RESID 43 (E): C 177.600 177.600 178.255 -0.655 RESID 43 (E): CA 57.500 57.500 58.194 -0.694 RESID 43 (E): CB 30.200 30.200 29.880 0.320 RESID 44 (K): N 117.600 117.600 119.201 -1.601 RESID 44 (K): HA 4.330 4.330 4.180 0.150 RESID 44 (K): C 176.200 176.200 177.372 -1.172 RESID 44 (K): CA 57.500 57.500 58.141 -0.641 RESID 44 (K): CB 34.400 34.400 33.612 0.788 RESID 45 (E): N 118.200 118.200 118.723 -0.523 RESID 45 (E): HA 4.630 4.630 4.488 0.142 RESID 45 (E): C 175.400 175.400 174.492 0.908 RESID 45 (E): CA 54.900 54.900 55.355 -0.455 RESID 45 (E): CB 32.020 32.020 31.920 0.100 RESID 46 (D): N 121.600 121.600 121.272 0.328 RESID 46 (D): HA 4.780 4.780 4.610 0.170 RESID 46 (D): C 175.900 175.900 176.607 -0.707 RESID 46 (D): CA 54.200 54.200 54.374 -0.174 RESID 46 (D): CB 41.000 41.000 41.801 -0.801 RESID 47 (Y): N 124.600 124.600 127.649 -3.049 RESID 47 (Y): HA 4.550 4.550 4.514 0.036 RESID 47 (Y): C 172.200 172.200 174.480 -2.280 RESID 47 (Y): CA 58.000 58.000 57.314 0.686 RESID 47 (Y): CB 39.800 39.800 37.602 2.198 RESID 48 (I): N 128.000 128.000 125.932 2.068 RESID 48 (I): HA 4.470 4.470 3.926 0.544 RESID 48 (I): C 174.800 174.800 175.429 -0.629 RESID 48 (I): CA 58.600 58.600 60.687 -2.087 RESID 48 (I): CB 38.300 38.300 36.182 2.118 RESID 49 (C): N 130.100 130.100 124.503 5.597 RESID 49 (C): HA 4.160 4.160 4.121 0.039 RESID 49 (C): C 176.400 176.400 176.853 -0.453 RESID 49 (C): CA 58.500 58.500 56.588 1.912 RESID 49 (C): CB 31.800 31.800 28.626 3.174 RESID 50 (V): N 116.100 116.100 118.872 -2.772 RESID 50 (V): HA 3.800 3.800 3.587 0.213 RESID 50 (V): C 177.900 177.900 177.550 0.350 RESID 50 (V): CA 65.300 65.300 65.650 -0.350 RESID 50 (V): CB 31.800 31.800 31.675 0.125 RESID 51 (R): N 121.800 121.800 119.851 1.949 RESID 51 (R): HA 4.240 4.240 4.033 0.207 RESID 51 (R): C 178.900 178.900 178.437 0.463 RESID 51 (R): CA 59.000 59.000 58.903 0.097 RESID 51 (R): CB 30.300 30.300 29.647 0.653 RESID 52 (C): N 123.700 123.700 114.478 9.222 RESID 52 (C): HA 4.020 4.020 4.469 -0.449 RESID 52 (C): C 176.500 176.500 176.286 0.214 RESID 52 (C): CA 63.400 63.400 59.851 3.549 RESID 52 (C): CB 30.100 30.100 26.034 4.066 RESID 53 (T): N 115.800 115.800 115.303 0.497 RESID 53 (T): HA 3.860 3.860 4.162 -0.302 RESID 53 (T): C 174.900 174.900 176.737 -1.837 RESID 53 (T): CA 65.200 65.200 64.972 0.227 RESID 53 (T): CB 69.400 69.400 68.804 0.596 RESID 54 (V): N 120.900 120.900 121.675 -0.775 RESID 54 (V): HA 4.020 4.020 3.892 0.128 RESID 54 (V): C 176.600 176.600 175.616 0.984 RESID 54 (V): CA 63.200 63.200 64.581 -1.381 RESID 54 (V): CB 32.400 32.400 31.771 0.629 RESID 55 (K): N 123.100 123.100 118.144 4.956 RESID 55 (K): HA 4.210 4.210 4.383 -0.173 RESID 55 (K): C 176.700 176.700 175.564 1.136 RESID 55 (K): CA 57.200 57.200 54.856 2.344 RESID 55 (K): CB 33.100 33.100 31.965 1.135 RESID 56 (D): N 119.600 119.600 122.655 -3.055 RESID 56 (D): HA 4.580 4.580 4.531 0.049 RESID 56 (D): C 175.600 175.600 175.610 -0.010 RESID 56 (D): CA 54.300 54.300 54.157 0.143 RESID 56 (D): CB 40.800 40.800 39.712 1.088 RESID 57 (A): N 124.700 124.700 125.390 -0.690 RESID 57 (A): HA 4.540 4.540 4.118 0.422 RESID 57 (A): CA 51.100 51.100 52.144 -1.044 RESID 57 (A): CB 18.200 18.200 17.369 0.832 RESID 58 (P): HA 4.450 4.450 4.403 0.047 RESID 58 (P): C 177.100 177.100 176.780 0.320 RESID 58 (P): CA 63.500 63.500 63.311 0.189 RESID 58 (P): CB 31.900 31.900 32.529 -0.629 RESID 59 (S): N 115.500 115.500 114.273 1.227 RESID 59 (S): HA 4.430 4.430 4.551 -0.121 RESID 59 (S): C 174.500 174.500 172.450 2.050 RESID 59 (S): CA 58.300 58.300 57.899 0.401 RESID 59 (S): CB 63.700 63.700 64.113 -0.413 RESID 60 (R): N 123.600 123.600 121.226 2.374 RESID 60 (R): HA 4.390 4.390 4.823 -0.433 RESID 60 (R): C 175.300 175.300 174.554 0.746 RESID 60 (R): CA 55.900 55.900 55.247 0.653 RESID 60 (R): CB 30.800 30.800 31.834 -1.034 N HA C CA CB H RESID 3 (M): 1.002 0.598 1.967 0.119 0.028 ----- RESID 4 (C): 4.447 0.239 ----- 0.375 3.370 ----- RESID 5 (P): ----- 0.228 1.080 0.085 -0.859 ----- RESID 6 (A): -1.334 0.031 0.350 1.429 -0.503 ----- RESID 7 (V): 0.481 0.225 0.935 1.182 0.136 ----- RESID 8 (S): -1.043 0.040 -1.029 -1.572 -1.703 ----- RESID 9 (C): 5.865 1.090 1.405 -0.861 3.694 ----- RESID 10 (L): 12.754 0.097 -0.576 -0.398 -0.657 ----- RESID 11 (Q): 4.917 -0.595 ----- 0.100 0.584 ----- RESID 12 (P): ----- -0.288 -0.146 -0.325 -0.630 ----- RESID 13 (E): -3.492 0.005 0.539 -0.697 3.807 ----- RESID 14 (G): -4.691 ----- 0.264 -0.285 ----- ----- RESID 15 (D): -4.759 0.028 0.195 0.475 0.155 ----- RESID 16 (E): 2.455 0.486 -1.375 -1.168 -0.117 ----- RESID 17 (V): -2.119 0.070 -0.737 -1.074 0.823 ----- RESID 18 (D): -4.039 0.683 1.545 -0.465 0.477 ----- RESID 19 (W): 3.421 0.103 -0.217 2.130 2.594 ----- RESID 20 (V): -2.349 0.354 -4.272 0.369 1.505 ----- RESID 21 (Q): 3.149 -0.083 0.619 -1.838 -1.929 ----- RESID 22 (C): 1.287 -0.631 0.589 3.821 5.969 ----- RESID 23 (D): 1.945 0.423 -0.212 -1.201 0.245 ----- RESID 24 (G): 8.796 ----- -0.263 -1.789 ----- ----- RESID 25 (S): -0.497 0.157 2.863 1.832 2.091 ----- RESID 26 (C): 3.283 -0.160 2.190 1.375 0.840 ----- RESID 27 (N): 1.947 0.498 0.833 0.487 2.202 ----- RESID 28 (Q): 3.849 0.025 -0.780 2.461 2.299 ----- RESID 29 (W): -2.864 0.333 -0.333 0.544 1.398 ----- RESID 30 (F): -2.462 -0.159 0.752 0.209 1.575 ----- RESID 31 (H): 3.962 -1.246 0.756 2.807 -1.814 ----- RESID 32 (Q): 3.146 -0.526 0.838 0.879 -1.925 ----- RESID 33 (V): -0.533 0.095 1.801 0.006 0.620 ----- RESID 34 (C): 3.567 -0.118 1.192 1.783 3.180 ----- RESID 35 (V): -6.195 0.448 -0.322 -1.658 -0.618 ----- RESID 36 (G): 0.207 ----- 0.284 1.182 ----- ----- RESID 37 (V): -0.891 -0.029 -1.471 0.287 0.192 ----- RESID 38 (S): -0.601 0.214 -0.138 -1.950 0.694 ----- RESID 39 (P): ----- 0.058 0.983 0.524 0.079 ----- RESID 40 (E): -1.870 0.123 -0.053 -0.056 0.671 ----- RESID 41 (M): -1.407 -0.077 0.274 -0.793 0.769 ----- RESID 42 (A): 0.780 -0.049 0.543 -0.136 0.191 ----- RESID 43 (E): -2.621 0.144 -0.655 -0.694 0.320 ----- RESID 44 (K): -1.601 0.150 -1.172 -0.641 0.788 ----- RESID 45 (E): -0.523 0.142 0.908 -0.455 0.100 ----- RESID 46 (D): 0.328 0.170 -0.707 -0.174 -0.801 ----- RESID 47 (Y): -3.049 0.036 -2.280 0.686 2.198 ----- RESID 48 (I): 2.068 0.544 -0.629 -2.087 2.118 ----- RESID 49 (C): 5.597 0.039 -0.453 1.912 3.174 ----- RESID 50 (V): -2.772 0.213 0.350 -0.350 0.125 ----- RESID 51 (R): 1.949 0.207 0.463 0.097 0.653 ----- RESID 52 (C): 9.222 -0.449 0.214 3.549 4.066 ----- RESID 53 (T): 0.497 -0.302 -1.837 0.227 0.596 ----- RESID 54 (V): -0.775 0.128 0.984 -1.381 0.629 ----- RESID 55 (K): 4.956 -0.173 1.136 2.344 1.135 ----- RESID 56 (D): -3.055 0.049 -0.010 0.143 1.088 ----- RESID 57 (A): -0.690 0.422 ----- -1.044 0.832 ----- RESID 58 (P): ----- 0.047 0.320 0.189 -0.629 ----- RESID 59 (S): 1.227 -0.121 2.050 0.401 -0.413 ----- RESID 60 (R): 2.374 -0.433 0.746 0.653 -1.034 ----- DATA CS_STAT_INFO N RMS: 3.753 ppm Count: 54 Average Difference: -0.801 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 59 Average Difference: -0.058 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 56 Average Difference: -0.198 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 59 Average Difference: -0.193 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.775 ppm Count: 56 Average Difference: -0.792 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.625 0.195 RESID 2 (H): C 174.000 174.000 175.932 -1.932 RESID 2 (H): CA 55.800 55.800 56.005 -0.205 RESID 2 (H): CB 30.400 30.400 30.359 0.041 RESID 3 (M): N 121.100 121.100 113.856 7.244 RESID 3 (M): HA 5.220 5.220 4.269 0.951 RESID 3 (M): C 176.100 176.100 174.476 1.624 RESID 3 (M): CA 55.800 55.800 55.966 -0.166 RESID 3 (M): CB 34.500 34.500 30.054 4.446 RESID 4 (C): N 129.800 129.800 110.312 19.488 RESID 4 (C): HA 5.230 5.230 4.303 0.927 RESID 4 (C): CA 57.000 57.000 56.556 0.444 RESID 4 (C): CB 30.200 30.200 27.901 2.299 RESID 5 (P): HA 4.780 4.780 4.390 0.390 RESID 5 (P): C 176.800 176.800 175.622 1.178 RESID 5 (P): CA 63.300 63.300 63.099 0.201 RESID 5 (P): CB 30.100 30.100 29.807 0.293 RESID 6 (A): N 125.200 125.200 124.588 0.612 RESID 6 (A): HA 4.480 4.480 4.738 -0.258 RESID 6 (A): C 176.800 176.800 176.908 -0.108 RESID 6 (A): CA 53.300 53.300 51.166 2.134 RESID 6 (A): CB 20.200 20.200 20.573 -0.373 RESID 7 (V): N 121.500 121.500 120.391 1.109 RESID 7 (V): HA 3.730 3.730 3.813 -0.083 RESID 7 (V): C 177.600 177.600 176.659 0.941 RESID 7 (V): CA 66.300 66.300 63.813 2.487 RESID 7 (V): CB 31.300 31.300 32.328 -1.028 RESID 8 (S): N 113.200 113.200 116.031 -2.831 RESID 8 (S): HA 4.550 4.550 4.469 0.081 RESID 8 (S): C 172.900 172.900 173.324 -0.424 RESID 8 (S): CA 56.700 56.700 58.875 -2.175 RESID 8 (S): CB 63.300 63.300 62.053 1.247 RESID 9 (C): N 126.000 126.000 127.043 -1.043 RESID 9 (C): HA 5.260 5.260 4.647 0.613 RESID 9 (C): C 177.300 177.300 174.156 3.144 RESID 9 (C): CA 58.200 58.200 57.877 0.323 RESID 9 (C): CB 29.600 29.600 28.167 1.433 RESID 10 (L): N 135.700 135.700 128.016 7.684 RESID 10 (L): HA 4.180 4.180 4.515 -0.335 RESID 10 (L): C 176.300 176.300 176.029 0.271 RESID 10 (L): CA 55.900 55.900 54.997 0.903 RESID 10 (L): CB 41.500 41.500 42.505 -1.005 RESID 11 (Q): N 120.100 120.100 122.189 -2.089 RESID 11 (Q): HA 3.870 3.870 4.564 -0.694 RESID 11 (Q): CA 55.400 55.400 52.536 2.864 RESID 11 (Q): CB 28.100 28.100 29.848 -1.748 RESID 12 (P): HA 4.230 4.230 4.366 -0.136 RESID 12 (P): C 176.700 176.700 176.611 0.089 RESID 12 (P): CA 62.700 62.700 63.252 -0.552 RESID 12 (P): CB 31.300 31.300 31.774 -0.474 RESID 13 (E): N 120.800 120.800 123.770 -2.970 RESID 13 (E): HA 4.340 4.340 4.160 0.180 RESID 13 (E): C 176.700 176.700 177.873 -1.173 RESID 13 (E): CA 55.600 55.600 57.963 -2.363 RESID 13 (E): CB 32.100 32.100 29.473 2.627 RESID 14 (G): N 109.000 109.000 107.964 1.036 RESID 14 (G): C 174.100 174.100 174.343 -0.243 RESID 14 (G): CA 44.800 44.800 45.158 -0.358 RESID 15 (D): N 118.800 118.800 115.476 3.324 RESID 15 (D): HA 4.680 4.680 4.305 0.375 RESID 15 (D): C 177.000 177.000 176.566 0.434 RESID 15 (D): CA 55.500 55.500 55.622 -0.122 RESID 15 (D): CB 41.400 41.400 39.998 1.402 RESID 16 (E): N 120.100 120.100 120.234 -0.134 RESID 16 (E): HA 4.560 4.560 4.376 0.184 RESID 16 (E): C 175.400 175.400 175.736 -0.336 RESID 16 (E): CA 55.600 55.600 55.814 -0.214 RESID 16 (E): CB 29.200 29.200 28.811 0.389 RESID 17 (V): N 120.100 120.100 118.221 1.879 RESID 17 (V): HA 3.960 3.960 4.564 -0.604 RESID 17 (V): C 174.500 174.500 174.917 -0.417 RESID 17 (V): CA 61.600 61.600 60.362 1.238 RESID 17 (V): CB 33.200 33.200 34.214 -1.014 RESID 18 (D): N 122.700 122.700 126.733 -4.033 RESID 18 (D): HA 5.130 5.130 4.891 0.239 RESID 18 (D): C 176.900 176.900 175.590 1.310 RESID 18 (D): CA 54.200 54.200 53.934 0.266 RESID 18 (D): CB 42.500 42.500 41.677 0.823 RESID 19 (W): N 124.200 124.200 124.638 -0.438 RESID 19 (W): HA 5.640 5.640 5.373 0.267 RESID 19 (W): C 176.200 176.200 176.453 -0.253 RESID 19 (W): CA 57.300 57.300 56.101 1.199 RESID 19 (W): CB 34.100 34.100 31.831 2.269 RESID 20 (V): N 121.500 121.500 118.666 2.834 RESID 20 (V): HA 4.800 4.800 4.226 0.574 RESID 20 (V): C 170.800 170.800 173.203 -2.403 RESID 20 (V): CA 60.600 60.600 61.086 -0.486 RESID 20 (V): CB 35.300 35.300 36.278 -0.978 RESID 21 (Q): N 131.300 131.300 126.873 4.427 RESID 21 (Q): HA 4.480 4.480 3.753 0.727 RESID 21 (Q): C 175.300 175.300 174.294 1.006 RESID 21 (Q): CA 53.600 53.600 55.444 -1.843 RESID 21 (Q): CB 28.300 28.300 29.073 -0.773 RESID 22 (C): N 127.400 127.400 128.366 -0.966 RESID 22 (C): HA 4.500 4.500 4.552 -0.052 RESID 22 (C): C 176.100 176.100 176.358 -0.258 RESID 22 (C): CA 60.600 60.600 59.176 1.424 RESID 22 (C): CB 31.300 31.300 26.733 4.567 RESID 23 (D): N 129.200 129.200 128.332 0.868 RESID 23 (D): HA 4.810 4.810 4.142 0.668 RESID 23 (D): C 176.700 176.700 175.524 1.176 RESID 23 (D): CA 55.300 55.300 56.673 -1.373 RESID 23 (D): CB 41.300 41.300 39.829 1.471 RESID 24 (G): N 116.300 116.300 106.681 9.619 RESID 24 (G): C 173.700 173.700 174.482 -0.782 RESID 24 (G): CA 43.700 43.700 45.506 -1.806 RESID 25 (S): N 116.500 116.500 116.100 0.400 RESID 25 (S): HA 4.180 4.180 4.449 -0.269 RESID 25 (S): C 176.600 176.600 176.545 0.055 RESID 25 (S): CA 61.000 61.000 60.520 0.480 RESID 25 (S): CB 63.700 63.700 63.895 -0.195 RESID 26 (C): N 122.000 122.000 119.279 2.721 RESID 26 (C): HA 4.400 4.400 4.526 -0.126 RESID 26 (C): C 176.500 176.500 176.347 0.153 RESID 26 (C): CA 60.800 60.800 58.989 1.811 RESID 26 (C): CB 29.600 29.600 27.945 1.655 RESID 27 (N): N 117.000 117.000 117.299 -0.299 RESID 27 (N): HA 4.820 4.820 4.516 0.304 RESID 27 (N): C 174.900 174.900 174.556 0.344 RESID 27 (N): CA 54.800 54.800 55.420 -0.620 RESID 27 (N): CB 39.500 39.500 37.485 2.015 RESID 28 (Q): N 120.700 120.700 119.609 1.091 RESID 28 (Q): HA 4.360 4.360 4.299 0.061 RESID 28 (Q): C 174.600 174.600 176.156 -1.556 RESID 28 (Q): CA 57.100 57.100 56.580 0.520 RESID 28 (Q): CB 31.500 31.500 29.130 2.370 RESID 29 (W): N 119.600 119.600 121.925 -2.325 RESID 29 (W): HA 4.950 4.950 5.091 -0.141 RESID 29 (W): C 175.400 175.400 176.114 -0.714 RESID 29 (W): CA 57.100 57.100 57.135 -0.035 RESID 29 (W): CB 30.500 30.500 30.371 0.129 RESID 30 (F): N 119.600 119.600 118.498 1.102 RESID 30 (F): HA 4.830 4.830 4.412 0.418 RESID 30 (F): C 176.600 176.600 174.554 2.046 RESID 30 (F): CA 56.400 56.400 55.860 0.540 RESID 30 (F): CB 43.000 43.000 42.575 0.425 RESID 31 (H): N 123.600 123.600 118.142 5.458 RESID 31 (H): HA 4.230 4.230 4.530 -0.300 RESID 31 (H): C 177.400 177.400 176.293 1.107 RESID 31 (H): CA 57.100 57.100 54.828 2.272 RESID 31 (H): CB 29.800 29.800 29.702 0.098 RESID 32 (Q): N 124.100 124.100 121.368 2.732 RESID 32 (Q): HA 3.520 3.520 3.957 -0.437 RESID 32 (Q): C 179.100 179.100 177.957 1.143 RESID 32 (Q): CA 60.600 60.600 59.248 1.352 RESID 32 (Q): CB 26.900 26.900 28.288 -1.388 RESID 33 (V): N 112.800 112.800 113.120 -0.320 RESID 33 (V): HA 4.070 4.070 3.988 0.082 RESID 33 (V): C 178.200 178.200 176.511 1.689 RESID 33 (V): CA 64.400 64.400 64.278 0.122 RESID 33 (V): CB 31.600 31.600 31.101 0.499 RESID 34 (C): N 120.900 120.900 118.188 2.712 RESID 34 (C): HA 4.080 4.080 4.365 -0.285 RESID 34 (C): C 177.100 177.100 175.930 1.170 RESID 34 (C): CA 62.500 62.500 60.745 1.755 RESID 34 (C): CB 29.500 29.500 27.051 2.449 RESID 35 (V): N 106.500 106.500 113.190 -6.690 RESID 35 (V): HA 4.560 4.560 4.052 0.508 RESID 35 (V): C 176.200 176.200 175.975 0.225 RESID 35 (V): CA 60.100 60.100 60.896 -0.796 RESID 35 (V): CB 31.800 31.800 31.363 0.437 RESID 36 (G): N 109.800 109.800 109.317 0.483 RESID 36 (G): C 174.600 174.600 174.334 0.266 RESID 36 (G): CA 46.900 46.900 46.073 0.827 RESID 37 (V): N 119.000 119.000 119.299 -0.299 RESID 37 (V): HA 4.330 4.330 4.083 0.247 RESID 37 (V): C 174.000 174.000 175.361 -1.361 RESID 37 (V): CA 60.800 60.800 61.669 -0.869 RESID 37 (V): CB 34.200 34.200 33.182 1.018 RESID 38 (S): N 122.000 122.000 121.291 0.709 RESID 38 (S): HA 4.900 4.900 4.745 0.155 RESID 38 (S): C 174.100 174.100 173.804 0.296 RESID 38 (S): CA 55.500 55.500 56.518 -1.018 RESID 38 (S): CB 63.800 63.800 63.453 0.347 RESID 39 (P): HA 4.360 4.360 4.346 0.014 RESID 39 (P): C 179.300 179.300 178.861 0.439 RESID 39 (P): CA 65.600 65.600 65.697 -0.097 RESID 39 (P): CB 31.900 31.900 32.045 -0.145 RESID 40 (E): N 116.600 116.600 118.635 -2.035 RESID 40 (E): HA 4.160 4.160 4.088 0.072 RESID 40 (E): C 178.500 178.500 179.065 -0.565 RESID 40 (E): CA 59.100 59.100 59.613 -0.513 RESID 40 (E): CB 29.200 29.200 29.053 0.147 RESID 41 (M): N 119.300 119.300 117.993 1.307 RESID 41 (M): HA 4.260 4.260 4.172 0.088 RESID 41 (M): C 178.200 178.200 178.362 -0.162 RESID 41 (M): CA 57.300 57.300 57.792 -0.492 RESID 41 (M): CB 33.400 33.400 31.589 1.811 RESID 42 (A): N 121.900 121.900 121.286 0.614 RESID 42 (A): HA 4.140 4.140 4.326 -0.186 RESID 42 (A): C 179.100 179.100 179.703 -0.603 RESID 42 (A): CA 54.400 54.400 54.717 -0.317 RESID 42 (A): CB 18.600 18.600 18.350 0.250 RESID 43 (E): N 115.100 115.100 117.622 -2.522 RESID 43 (E): HA 4.330 4.330 4.186 0.144 RESID 43 (E): C 177.600 177.600 178.432 -0.832 RESID 43 (E): CA 57.500 57.500 58.282 -0.782 RESID 43 (E): CB 30.200 30.200 29.654 0.546 RESID 44 (K): N 117.600 117.600 119.254 -1.654 RESID 44 (K): HA 4.330 4.330 4.196 0.134 RESID 44 (K): C 176.200 176.200 176.562 -0.362 RESID 44 (K): CA 57.500 57.500 57.848 -0.348 RESID 44 (K): CB 34.400 34.400 33.830 0.570 RESID 45 (E): N 118.200 118.200 115.948 2.252 RESID 45 (E): HA 4.630 4.630 4.552 0.078 RESID 45 (E): C 175.400 175.400 174.133 1.267 RESID 45 (E): CA 54.900 54.900 54.969 -0.069 RESID 45 (E): CB 32.020 32.020 32.571 -0.551 RESID 46 (D): N 121.600 121.600 120.907 0.693 RESID 46 (D): HA 4.780 4.780 4.625 0.155 RESID 46 (D): C 175.900 175.900 175.799 0.101 RESID 46 (D): CA 54.200 54.200 54.433 -0.233 RESID 46 (D): CB 41.000 41.000 41.533 -0.534 RESID 47 (Y): N 124.600 124.600 121.537 3.063 RESID 47 (Y): HA 4.550 4.550 4.424 0.126 RESID 47 (Y): C 172.200 172.200 174.012 -1.812 RESID 47 (Y): CA 58.000 58.000 58.593 -0.593 RESID 47 (Y): CB 39.800 39.800 38.953 0.847 RESID 48 (I): N 128.000 128.000 125.594 2.406 RESID 48 (I): HA 4.470 4.470 4.450 0.020 RESID 48 (I): C 174.800 174.800 175.388 -0.588 RESID 48 (I): CA 58.600 58.600 59.090 -0.490 RESID 48 (I): CB 38.300 38.300 39.356 -1.056 RESID 49 (C): N 130.100 130.100 125.548 4.552 RESID 49 (C): HA 4.160 4.160 4.095 0.065 RESID 49 (C): C 176.400 176.400 176.438 -0.038 RESID 49 (C): CA 58.500 58.500 59.222 -0.722 RESID 49 (C): CB 31.800 31.800 27.601 4.199 RESID 50 (V): N 116.100 116.100 121.136 -5.036 RESID 50 (V): HA 3.800 3.800 3.639 0.161 RESID 50 (V): C 177.900 177.900 177.793 0.107 RESID 50 (V): CA 65.300 65.300 67.525 -2.225 RESID 50 (V): CB 31.800 31.800 31.826 -0.027 RESID 51 (R): N 121.800 121.800 119.822 1.978 RESID 51 (R): HA 4.240 4.240 3.998 0.242 RESID 51 (R): C 178.900 178.900 178.310 0.590 RESID 51 (R): CA 59.000 59.000 58.956 0.044 RESID 51 (R): CB 30.300 30.300 29.008 1.292 RESID 52 (C): N 123.700 123.700 116.419 7.281 RESID 52 (C): HA 4.020 4.020 4.217 -0.197 RESID 52 (C): C 176.500 176.500 176.869 -0.369 RESID 52 (C): CA 63.400 63.400 62.102 1.298 RESID 52 (C): CB 30.100 30.100 25.794 4.306 RESID 53 (T): N 115.800 115.800 113.651 2.149 RESID 53 (T): HA 3.860 3.860 4.120 -0.260 RESID 53 (T): C 174.900 174.900 176.215 -1.315 RESID 53 (T): CA 65.200 65.200 65.890 -0.690 RESID 53 (T): CB 69.400 69.400 68.645 0.755 RESID 54 (V): N 120.900 120.900 120.746 0.154 RESID 54 (V): HA 4.020 4.020 3.733 0.287 RESID 54 (V): C 176.600 176.600 177.642 -1.042 RESID 54 (V): CA 63.200 63.200 65.321 -2.121 RESID 54 (V): CB 32.400 32.400 31.576 0.824 RESID 55 (K): N 123.100 123.100 119.442 3.658 RESID 55 (K): HA 4.210 4.210 4.124 0.086 RESID 55 (K): C 176.700 176.700 177.110 -0.410 RESID 55 (K): CA 57.200 57.200 58.646 -1.446 RESID 55 (K): CB 33.100 33.100 32.619 0.481 RESID 56 (D): N 119.600 119.600 114.152 5.448 RESID 56 (D): HA 4.580 4.580 4.522 0.058 RESID 56 (D): C 175.600 175.600 175.342 0.258 RESID 56 (D): CA 54.300 54.300 54.385 -0.085 RESID 56 (D): CB 40.800 40.800 42.250 -1.450 RESID 57 (A): N 124.700 124.700 123.727 0.973 RESID 57 (A): HA 4.540 4.540 4.106 0.434 RESID 57 (A): CA 51.100 51.100 52.264 -1.164 RESID 57 (A): CB 18.200 18.200 17.415 0.785 RESID 58 (P): HA 4.450 4.450 4.629 -0.179 RESID 58 (P): C 177.100 177.100 176.987 0.113 RESID 58 (P): CA 63.500 63.500 62.080 1.420 RESID 58 (P): CB 31.900 31.900 33.359 -1.459 RESID 59 (S): N 115.500 115.500 115.499 0.001 RESID 59 (S): HA 4.430 4.430 4.257 0.173 RESID 59 (S): C 174.500 174.500 175.503 -1.003 RESID 59 (S): CA 58.300 58.300 59.122 -0.822 RESID 59 (S): CB 63.700 63.700 63.680 0.020 RESID 60 (R): N 123.600 123.600 118.790 4.810 RESID 60 (R): HA 4.390 4.390 4.382 0.008 RESID 60 (R): C 175.300 175.300 175.043 0.257 RESID 60 (R): CA 55.900 55.900 56.365 -0.465 RESID 60 (R): CB 30.800 30.800 31.197 -0.397 N HA C CA CB H RESID 3 (M): 7.244 0.951 1.624 -0.166 4.446 ----- RESID 4 (C): 19.488 0.927 ----- 0.444 2.299 ----- RESID 5 (P): ----- 0.390 1.178 0.201 0.293 ----- RESID 6 (A): 0.612 -0.258 -0.108 2.134 -0.373 ----- RESID 7 (V): 1.109 -0.083 0.941 2.487 -1.028 ----- RESID 8 (S): -2.831 0.081 -0.424 -2.175 1.247 ----- RESID 9 (C): -1.043 0.613 3.144 0.323 1.433 ----- RESID 10 (L): 7.684 -0.335 0.271 0.903 -1.005 ----- RESID 11 (Q): -2.089 -0.694 ----- 2.864 -1.748 ----- RESID 12 (P): ----- -0.136 0.089 -0.552 -0.474 ----- RESID 13 (E): -2.970 0.180 -1.173 -2.363 2.627 ----- RESID 14 (G): 1.036 ----- -0.243 -0.358 ----- ----- RESID 15 (D): 3.324 0.375 0.434 -0.122 1.402 ----- RESID 16 (E): -0.134 0.184 -0.336 -0.214 0.389 ----- RESID 17 (V): 1.879 -0.604 -0.417 1.238 -1.014 ----- RESID 18 (D): -4.033 0.239 1.310 0.266 0.823 ----- RESID 19 (W): -0.438 0.267 -0.253 1.199 2.269 ----- RESID 20 (V): 2.834 0.574 -2.403 -0.486 -0.978 ----- RESID 21 (Q): 4.427 0.727 1.006 -1.843 -0.773 ----- RESID 22 (C): -0.966 -0.052 -0.258 1.424 4.567 ----- RESID 23 (D): 0.868 0.668 1.176 -1.373 1.471 ----- RESID 24 (G): 9.619 ----- -0.782 -1.806 ----- ----- RESID 25 (S): 0.400 -0.269 0.055 0.480 -0.195 ----- RESID 26 (C): 2.721 -0.126 0.153 1.811 1.655 ----- RESID 27 (N): -0.299 0.304 0.344 -0.620 2.015 ----- RESID 28 (Q): 1.091 0.061 -1.556 0.520 2.370 ----- RESID 29 (W): -2.325 -0.141 -0.714 -0.035 0.129 ----- RESID 30 (F): 1.102 0.418 2.046 0.540 0.425 ----- RESID 31 (H): 5.458 -0.300 1.107 2.272 0.098 ----- RESID 32 (Q): 2.732 -0.437 1.143 1.352 -1.388 ----- RESID 33 (V): -0.320 0.082 1.689 0.122 0.499 ----- RESID 34 (C): 2.712 -0.285 1.170 1.755 2.449 ----- RESID 35 (V): -6.690 0.508 0.225 -0.796 0.437 ----- RESID 36 (G): 0.483 ----- 0.266 0.827 ----- ----- RESID 37 (V): -0.299 0.247 -1.361 -0.869 1.018 ----- RESID 38 (S): 0.709 0.155 0.296 -1.018 0.347 ----- RESID 39 (P): ----- 0.014 0.439 -0.097 -0.145 ----- RESID 40 (E): -2.035 0.072 -0.565 -0.513 0.147 ----- RESID 41 (M): 1.307 0.088 -0.162 -0.492 1.811 ----- RESID 42 (A): 0.614 -0.186 -0.603 -0.317 0.250 ----- RESID 43 (E): -2.522 0.144 -0.832 -0.782 0.546 ----- RESID 44 (K): -1.654 0.134 -0.362 -0.348 0.570 ----- RESID 45 (E): 2.252 0.078 1.267 -0.069 -0.551 ----- RESID 46 (D): 0.693 0.155 0.101 -0.233 -0.534 ----- RESID 47 (Y): 3.063 0.126 -1.812 -0.593 0.847 ----- RESID 48 (I): 2.406 0.020 -0.588 -0.490 -1.056 ----- RESID 49 (C): 4.552 0.065 -0.038 -0.722 4.199 ----- RESID 50 (V): -5.036 0.161 0.107 -2.225 -0.027 ----- RESID 51 (R): 1.978 0.242 0.590 0.044 1.292 ----- RESID 52 (C): 7.281 -0.197 -0.369 1.298 4.306 ----- RESID 53 (T): 2.149 -0.260 -1.315 -0.690 0.755 ----- RESID 54 (V): 0.154 0.287 -1.042 -2.121 0.824 ----- RESID 55 (K): 3.658 0.086 -0.410 -1.446 0.481 ----- RESID 56 (D): 5.448 0.058 0.258 -0.085 -1.450 ----- RESID 57 (A): 0.973 0.434 ----- -1.164 0.785 ----- RESID 58 (P): ----- -0.179 0.113 1.420 -1.459 ----- RESID 59 (S): 0.001 0.173 -1.003 -0.822 0.020 ----- RESID 60 (R): 4.810 0.008 0.257 -0.465 -0.397 ----- DATA CS_STAT_INFO N RMS: 4.273 ppm Count: 54 Average Difference: -1.540 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 59 Average Difference: -0.102 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 56 Average Difference: -0.031 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 59 Average Difference: 0.047 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.624 ppm Count: 56 Average Difference: -0.661 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.820 4.820 4.809 0.011 RESID 2 (H): C 174.000 174.000 175.877 -1.877 RESID 2 (H): CA 55.800 55.800 55.656 0.144 RESID 2 (H): CB 30.400 30.400 31.219 -0.819 RESID 3 (M): N 121.100 121.100 117.539 3.561 RESID 3 (M): HA 5.220 5.220 3.969 1.251 RESID 3 (M): C 176.100 176.100 173.735 2.365 RESID 3 (M): CA 55.800 55.800 57.829 -2.029 RESID 3 (M): CB 34.500 34.500 32.382 2.118 RESID 4 (C): N 129.800 129.800 118.806 10.994 RESID 4 (C): HA 5.230 5.230 4.950 0.280 RESID 4 (C): CA 57.000 57.000 57.660 -0.660 RESID 4 (C): CB 30.200 30.200 28.336 1.864 RESID 5 (P): HA 4.780 4.780 4.498 0.282 RESID 5 (P): C 176.800 176.800 175.644 1.156 RESID 5 (P): CA 63.300 63.300 62.650 0.650 RESID 5 (P): CB 30.100 30.100 30.209 -0.109 RESID 6 (A): N 125.200 125.200 122.865 2.335 RESID 6 (A): HA 4.480 4.480 4.360 0.120 RESID 6 (A): C 176.800 176.800 177.869 -1.069 RESID 6 (A): CA 53.300 53.300 51.629 1.671 RESID 6 (A): CB 20.200 20.200 19.689 0.511 RESID 7 (V): N 121.500 121.500 120.852 0.648 RESID 7 (V): HA 3.730 3.730 3.800 -0.070 RESID 7 (V): C 177.600 177.600 176.550 1.050 RESID 7 (V): CA 66.300 66.300 64.544 1.756 RESID 7 (V): CB 31.300 31.300 31.980 -0.680 RESID 8 (S): N 113.200 113.200 114.501 -1.301 RESID 8 (S): HA 4.550 4.550 4.515 0.035 RESID 8 (S): C 172.900 172.900 173.228 -0.328 RESID 8 (S): CA 56.700 56.700 56.858 -0.158 RESID 8 (S): CB 63.300 63.300 61.882 1.418 RESID 9 (C): N 126.000 126.000 125.603 0.397 RESID 9 (C): HA 5.260 5.260 4.667 0.593 RESID 9 (C): C 177.300 177.300 174.963 2.337 RESID 9 (C): CA 58.200 58.200 57.154 1.046 RESID 9 (C): CB 29.600 29.600 25.437 4.163 RESID 10 (L): N 135.700 135.700 127.360 8.340 RESID 10 (L): HA 4.180 4.180 4.238 -0.058 RESID 10 (L): C 176.300 176.300 176.214 0.086 RESID 10 (L): CA 55.900 55.900 55.672 0.228 RESID 10 (L): CB 41.500 41.500 42.803 -1.303 RESID 11 (Q): N 120.100 120.100 121.687 -1.587 RESID 11 (Q): HA 3.870 3.870 4.863 -0.993 RESID 11 (Q): CA 55.400 55.400 53.359 2.041 RESID 11 (Q): CB 28.100 28.100 28.193 -0.093 RESID 12 (P): HA 4.230 4.230 4.699 -0.469 RESID 12 (P): C 176.700 176.700 176.612 0.088 RESID 12 (P): CA 62.700 62.700 62.694 0.006 RESID 12 (P): CB 31.300 31.300 32.329 -1.029 RESID 13 (E): N 120.800 120.800 122.674 -1.874 RESID 13 (E): HA 4.340 4.340 4.456 -0.116 RESID 13 (E): C 176.700 176.700 176.862 -0.162 RESID 13 (E): CA 55.600 55.600 56.006 -0.406 RESID 13 (E): CB 32.100 32.100 30.072 2.028 RESID 14 (G): N 109.000 109.000 109.960 -0.960 RESID 14 (G): C 174.100 174.100 174.631 -0.531 RESID 14 (G): CA 44.800 44.800 44.311 0.489 RESID 15 (D): N 118.800 118.800 118.597 0.203 RESID 15 (D): HA 4.680 4.680 4.324 0.356 RESID 15 (D): C 177.000 177.000 177.146 -0.146 RESID 15 (D): CA 55.500 55.500 54.970 0.530 RESID 15 (D): CB 41.400 41.400 40.988 0.412 RESID 16 (E): N 120.100 120.100 119.225 0.875 RESID 16 (E): HA 4.560 4.560 4.078 0.482 RESID 16 (E): C 175.400 175.400 177.376 -1.976 RESID 16 (E): CA 55.600 55.600 57.725 -2.125 RESID 16 (E): CB 29.200 29.200 29.528 -0.328 RESID 17 (V): N 120.100 120.100 116.658 3.442 RESID 17 (V): HA 3.960 3.960 4.060 -0.100 RESID 17 (V): C 174.500 174.500 175.337 -0.837 RESID 17 (V): CA 61.600 61.600 61.252 0.348 RESID 17 (V): CB 33.200 33.200 31.107 2.093 RESID 18 (D): N 122.700 122.700 125.098 -2.398 RESID 18 (D): HA 5.130 5.130 4.347 0.783 RESID 18 (D): C 176.900 176.900 176.014 0.886 RESID 18 (D): CA 54.200 54.200 54.512 -0.312 RESID 18 (D): CB 42.500 42.500 42.599 -0.099 RESID 19 (W): N 124.200 124.200 122.588 1.612 RESID 19 (W): HA 5.640 5.640 5.278 0.362 RESID 19 (W): C 176.200 176.200 176.205 -0.005 RESID 19 (W): CA 57.300 57.300 55.630 1.671 RESID 19 (W): CB 34.100 34.100 31.322 2.778 RESID 20 (V): N 121.500 121.500 119.983 1.517 RESID 20 (V): HA 4.800 4.800 4.381 0.419 RESID 20 (V): C 170.800 170.800 174.299 -3.499 RESID 20 (V): CA 60.600 60.600 59.995 0.605 RESID 20 (V): CB 35.300 35.300 35.692 -0.392 RESID 21 (Q): N 131.300 131.300 127.603 3.697 RESID 21 (Q): HA 4.480 4.480 3.724 0.756 RESID 21 (Q): C 175.300 175.300 175.135 0.165 RESID 21 (Q): CA 53.600 53.600 56.274 -2.674 RESID 21 (Q): CB 28.300 28.300 28.448 -0.148 RESID 22 (C): N 127.400 127.400 127.437 -0.037 RESID 22 (C): HA 4.500 4.500 4.616 -0.116 RESID 22 (C): C 176.100 176.100 176.104 -0.004 RESID 22 (C): CA 60.600 60.600 60.328 0.272 RESID 22 (C): CB 31.300 31.300 27.145 4.155 RESID 23 (D): N 129.200 129.200 119.846 9.354 RESID 23 (D): HA 4.810 4.810 4.278 0.532 RESID 23 (D): C 176.700 176.700 176.471 0.229 RESID 23 (D): CA 55.300 55.300 56.452 -1.152 RESID 23 (D): CB 41.300 41.300 39.765 1.535 RESID 24 (G): N 116.300 116.300 109.206 7.094 RESID 24 (G): C 173.700 173.700 174.871 -1.171 RESID 24 (G): CA 43.700 43.700 46.502 -2.801 RESID 25 (S): N 116.500 116.500 117.919 -1.419 RESID 25 (S): HA 4.180 4.180 4.163 0.017 RESID 25 (S): C 176.600 176.600 174.601 1.999 RESID 25 (S): CA 61.000 61.000 59.265 1.735 RESID 25 (S): CB 63.700 63.700 63.150 0.550 RESID 26 (C): N 122.000 122.000 114.816 7.184 RESID 26 (C): HA 4.400 4.400 4.804 -0.404 RESID 26 (C): C 176.500 176.500 175.604 0.896 RESID 26 (C): CA 60.800 60.800 59.545 1.255 RESID 26 (C): CB 29.600 29.600 29.668 -0.068 RESID 27 (N): N 117.000 117.000 119.681 -2.681 RESID 27 (N): HA 4.820 4.820 4.539 0.281 RESID 27 (N): C 174.900 174.900 174.329 0.571 RESID 27 (N): CA 54.800 54.800 55.643 -0.843 RESID 27 (N): CB 39.500 39.500 37.042 2.458 RESID 28 (Q): N 120.700 120.700 120.426 0.274 RESID 28 (Q): HA 4.360 4.360 3.916 0.444 RESID 28 (Q): C 174.600 174.600 176.319 -1.719 RESID 28 (Q): CA 57.100 57.100 57.124 -0.024 RESID 28 (Q): CB 31.500 31.500 27.118 4.382 RESID 29 (W): N 119.600 119.600 123.971 -4.371 RESID 29 (W): HA 4.950 4.950 4.593 0.357 RESID 29 (W): C 175.400 175.400 175.939 -0.539 RESID 29 (W): CA 57.100 57.100 57.042 0.058 RESID 29 (W): CB 30.500 30.500 29.161 1.339 RESID 30 (F): N 119.600 119.600 122.118 -2.518 RESID 30 (F): HA 4.830 4.830 5.022 -0.192 RESID 30 (F): C 176.600 176.600 175.355 1.245 RESID 30 (F): CA 56.400 56.400 56.030 0.370 RESID 30 (F): CB 43.000 43.000 41.919 1.081 RESID 31 (H): N 123.600 123.600 117.015 6.585 RESID 31 (H): HA 4.230 4.230 5.283 -1.053 RESID 31 (H): C 177.400 177.400 176.020 1.380 RESID 31 (H): CA 57.100 57.100 54.267 2.833 RESID 31 (H): CB 29.800 29.800 32.084 -2.284 RESID 32 (Q): N 124.100 124.100 121.908 2.192 RESID 32 (Q): HA 3.520 3.520 4.121 -0.601 RESID 32 (Q): C 179.100 179.100 177.688 1.412 RESID 32 (Q): CA 60.600 60.600 59.996 0.604 RESID 32 (Q): CB 26.900 26.900 29.134 -2.234 RESID 33 (V): N 112.800 112.800 111.876 0.924 RESID 33 (V): HA 4.070 4.070 3.889 0.181 RESID 33 (V): C 178.200 178.200 176.620 1.580 RESID 33 (V): CA 64.400 64.400 64.570 -0.170 RESID 33 (V): CB 31.600 31.600 31.276 0.324 RESID 34 (C): N 120.900 120.900 118.330 2.570 RESID 34 (C): HA 4.080 4.080 4.204 -0.124 RESID 34 (C): C 177.100 177.100 176.083 1.017 RESID 34 (C): CA 62.500 62.500 60.940 1.560 RESID 34 (C): CB 29.500 29.500 26.226 3.274 RESID 35 (V): N 106.500 106.500 113.351 -6.851 RESID 35 (V): HA 4.560 4.560 4.359 0.201 RESID 35 (V): C 176.200 176.200 176.444 -0.244 RESID 35 (V): CA 60.100 60.100 61.292 -1.192 RESID 35 (V): CB 31.800 31.800 32.404 -0.604 RESID 36 (G): N 109.800 109.800 108.993 0.807 RESID 36 (G): C 174.600 174.600 174.404 0.196 RESID 36 (G): CA 46.900 46.900 45.708 1.192 RESID 37 (V): N 119.000 119.000 120.913 -1.913 RESID 37 (V): HA 4.330 4.330 4.180 0.150 RESID 37 (V): C 174.000 174.000 175.181 -1.181 RESID 37 (V): CA 60.800 60.800 61.344 -0.544 RESID 37 (V): CB 34.200 34.200 32.354 1.846 RESID 38 (S): N 122.000 122.000 124.854 -2.854 RESID 38 (S): HA 4.900 4.900 4.596 0.304 RESID 38 (S): C 174.100 174.100 173.891 0.209 RESID 38 (S): CA 55.500 55.500 56.639 -1.139 RESID 38 (S): CB 63.800 63.800 62.251 1.550 RESID 39 (P): HA 4.360 4.360 4.114 0.246 RESID 39 (P): C 179.300 179.300 178.909 0.391 RESID 39 (P): CA 65.600 65.600 66.156 -0.556 RESID 39 (P): CB 31.900 31.900 31.962 -0.062 RESID 40 (E): N 116.600 116.600 116.249 0.351 RESID 40 (E): HA 4.160 4.160 4.103 0.057 RESID 40 (E): C 178.500 178.500 178.643 -0.143 RESID 40 (E): CA 59.100 59.100 59.385 -0.285 RESID 40 (E): CB 29.200 29.200 29.285 -0.085 RESID 41 (M): N 119.300 119.300 118.828 0.472 RESID 41 (M): HA 4.260 4.260 4.304 -0.044 RESID 41 (M): C 178.200 178.200 178.776 -0.576 RESID 41 (M): CA 57.300 57.300 57.710 -0.410 RESID 41 (M): CB 33.400 33.400 32.194 1.206 RESID 42 (A): N 121.900 121.900 121.085 0.815 RESID 42 (A): HA 4.140 4.140 3.828 0.312 RESID 42 (A): C 179.100 179.100 178.871 0.229 RESID 42 (A): CA 54.400 54.400 54.378 0.022 RESID 42 (A): CB 18.600 18.600 18.166 0.434 RESID 43 (E): N 115.100 115.100 117.851 -2.751 RESID 43 (E): HA 4.330 4.330 4.096 0.234 RESID 43 (E): C 177.600 177.600 177.892 -0.292 RESID 43 (E): CA 57.500 57.500 58.432 -0.932 RESID 43 (E): CB 30.200 30.200 29.820 0.380 RESID 44 (K): N 117.600 117.600 116.925 0.675 RESID 44 (K): HA 4.330 4.330 4.460 -0.130 RESID 44 (K): C 176.200 176.200 176.511 -0.311 RESID 44 (K): CA 57.500 57.500 57.253 0.247 RESID 44 (K): CB 34.400 34.400 34.907 -0.507 RESID 45 (E): N 118.200 118.200 118.184 0.016 RESID 45 (E): HA 4.630 4.630 4.586 0.044 RESID 45 (E): C 175.400 175.400 174.463 0.937 RESID 45 (E): CA 54.900 54.900 55.847 -0.947 RESID 45 (E): CB 32.020 32.020 33.104 -1.084 RESID 46 (D): N 121.600 121.600 120.438 1.162 RESID 46 (D): HA 4.780 4.780 4.243 0.537 RESID 46 (D): C 175.900 175.900 174.205 1.695 RESID 46 (D): CA 54.200 54.200 55.054 -0.854 RESID 46 (D): CB 41.000 41.000 40.429 0.571 RESID 47 (Y): N 124.600 124.600 113.620 10.980 RESID 47 (Y): HA 4.550 4.550 4.766 -0.216 RESID 47 (Y): C 172.200 172.200 173.728 -1.528 RESID 47 (Y): CA 58.000 58.000 56.771 1.229 RESID 47 (Y): CB 39.800 39.800 38.694 1.106 RESID 48 (I): N 128.000 128.000 123.185 4.815 RESID 48 (I): HA 4.470 4.470 4.328 0.142 RESID 48 (I): C 174.800 174.800 175.589 -0.789 RESID 48 (I): CA 58.600 58.600 59.747 -1.147 RESID 48 (I): CB 38.300 38.300 37.350 0.950 RESID 49 (C): N 130.100 130.100 126.587 3.513 RESID 49 (C): HA 4.160 4.160 4.316 -0.156 RESID 49 (C): C 176.400 176.400 177.036 -0.636 RESID 49 (C): CA 58.500 58.500 58.535 -0.035 RESID 49 (C): CB 31.800 31.800 28.110 3.690 RESID 50 (V): N 116.100 116.100 124.563 -8.463 RESID 50 (V): HA 3.800 3.800 3.670 0.130 RESID 50 (V): C 177.900 177.900 178.288 -0.388 RESID 50 (V): CA 65.300 65.300 65.927 -0.627 RESID 50 (V): CB 31.800 31.800 31.254 0.546 RESID 51 (R): N 121.800 121.800 119.730 2.070 RESID 51 (R): HA 4.240 4.240 4.154 0.086 RESID 51 (R): C 178.900 178.900 178.997 -0.097 RESID 51 (R): CA 59.000 59.000 59.068 -0.068 RESID 51 (R): CB 30.300 30.300 29.698 0.602 RESID 52 (C): N 123.700 123.700 116.844 6.856 RESID 52 (C): HA 4.020 4.020 4.412 -0.392 RESID 52 (C): C 176.500 176.500 175.710 0.790 RESID 52 (C): CA 63.400 63.400 60.965 2.435 RESID 52 (C): CB 30.100 30.100 26.245 3.855 RESID 53 (T): N 115.800 115.800 115.040 0.760 RESID 53 (T): HA 3.860 3.860 4.068 -0.208 RESID 53 (T): C 174.900 174.900 176.421 -1.521 RESID 53 (T): CA 65.200 65.200 65.374 -0.174 RESID 53 (T): CB 69.400 69.400 68.689 0.711 RESID 54 (V): N 120.900 120.900 121.923 -1.023 RESID 54 (V): HA 4.020 4.020 3.875 0.145 RESID 54 (V): C 176.600 176.600 176.804 -0.204 RESID 54 (V): CA 63.200 63.200 65.530 -2.330 RESID 54 (V): CB 32.400 32.400 31.647 0.753 RESID 55 (K): N 123.100 123.100 119.992 3.108 RESID 55 (K): HA 4.210 4.210 4.361 -0.151 RESID 55 (K): C 176.700 176.700 175.395 1.305 RESID 55 (K): CA 57.200 57.200 55.806 1.394 RESID 55 (K): CB 33.100 33.100 31.038 2.062 RESID 56 (D): N 119.600 119.600 120.775 -1.175 RESID 56 (D): HA 4.580 4.580 4.653 -0.073 RESID 56 (D): C 175.600 175.600 175.462 0.138 RESID 56 (D): CA 54.300 54.300 53.527 0.773 RESID 56 (D): CB 40.800 40.800 41.237 -0.438 RESID 57 (A): N 124.700 124.700 122.582 2.118 RESID 57 (A): HA 4.540 4.540 4.133 0.407 RESID 57 (A): CA 51.100 51.100 51.746 -0.646 RESID 57 (A): CB 18.200 18.200 17.508 0.693 RESID 58 (P): HA 4.450 4.450 4.639 -0.189 RESID 58 (P): C 177.100 177.100 177.415 -0.315 RESID 58 (P): CA 63.500 63.500 62.361 1.139 RESID 58 (P): CB 31.900 31.900 32.385 -0.485 RESID 59 (S): N 115.500 115.500 115.693 -0.193 RESID 59 (S): HA 4.430 4.430 4.354 0.076 RESID 59 (S): C 174.500 174.500 174.401 0.099 RESID 59 (S): CA 58.300 58.300 59.786 -1.486 RESID 59 (S): CB 63.700 63.700 63.322 0.378 RESID 60 (R): N 123.600 123.600 121.598 2.002 RESID 60 (R): HA 4.390 4.390 4.429 -0.039 RESID 60 (R): C 175.300 175.300 175.414 -0.114 RESID 60 (R): CA 55.900 55.900 55.531 0.369 RESID 60 (R): CB 30.800 30.800 30.120 0.680 N HA C CA CB H RESID 3 (M): 3.561 1.251 2.365 -2.029 2.118 ----- RESID 4 (C): 10.994 0.280 ----- -0.660 1.864 ----- RESID 5 (P): ----- 0.282 1.156 0.650 -0.109 ----- RESID 6 (A): 2.335 0.120 -1.069 1.671 0.511 ----- RESID 7 (V): 0.648 -0.070 1.050 1.756 -0.680 ----- RESID 8 (S): -1.301 0.035 -0.328 -0.158 1.418 ----- RESID 9 (C): 0.397 0.593 2.337 1.046 4.163 ----- RESID 10 (L): 8.340 -0.058 0.086 0.228 -1.303 ----- RESID 11 (Q): -1.587 -0.993 ----- 2.041 -0.093 ----- RESID 12 (P): ----- -0.469 0.088 0.006 -1.029 ----- RESID 13 (E): -1.874 -0.116 -0.162 -0.406 2.028 ----- RESID 14 (G): -0.960 ----- -0.531 0.489 ----- ----- RESID 15 (D): 0.203 0.356 -0.146 0.530 0.412 ----- RESID 16 (E): 0.875 0.482 -1.976 -2.125 -0.328 ----- RESID 17 (V): 3.442 -0.100 -0.837 0.348 2.093 ----- RESID 18 (D): -2.398 0.783 0.886 -0.312 -0.099 ----- RESID 19 (W): 1.612 0.362 -0.005 1.671 2.778 ----- RESID 20 (V): 1.517 0.419 -3.499 0.605 -0.392 ----- RESID 21 (Q): 3.697 0.756 0.165 -2.674 -0.148 ----- RESID 22 (C): -0.037 -0.116 -0.004 0.272 4.155 ----- RESID 23 (D): 9.354 0.532 0.229 -1.152 1.535 ----- RESID 24 (G): 7.094 ----- -1.171 -2.801 ----- ----- RESID 25 (S): -1.419 0.017 1.999 1.735 0.550 ----- RESID 26 (C): 7.184 -0.404 0.896 1.255 -0.068 ----- RESID 27 (N): -2.681 0.281 0.571 -0.843 2.458 ----- RESID 28 (Q): 0.274 0.444 -1.719 -0.024 4.382 ----- RESID 29 (W): -4.371 0.357 -0.539 0.058 1.339 ----- RESID 30 (F): -2.518 -0.192 1.245 0.370 1.081 ----- RESID 31 (H): 6.585 -1.053 1.380 2.833 -2.284 ----- RESID 32 (Q): 2.192 -0.601 1.412 0.604 -2.234 ----- RESID 33 (V): 0.924 0.181 1.580 -0.170 0.324 ----- RESID 34 (C): 2.570 -0.124 1.017 1.560 3.274 ----- RESID 35 (V): -6.851 0.201 -0.244 -1.192 -0.604 ----- RESID 36 (G): 0.807 ----- 0.196 1.192 ----- ----- RESID 37 (V): -1.913 0.150 -1.181 -0.544 1.846 ----- RESID 38 (S): -2.854 0.304 0.209 -1.139 1.550 ----- RESID 39 (P): ----- 0.246 0.391 -0.556 -0.062 ----- RESID 40 (E): 0.351 0.057 -0.143 -0.285 -0.085 ----- RESID 41 (M): 0.472 -0.044 -0.576 -0.410 1.206 ----- RESID 42 (A): 0.815 0.312 0.229 0.022 0.434 ----- RESID 43 (E): -2.751 0.234 -0.292 -0.932 0.380 ----- RESID 44 (K): 0.675 -0.130 -0.311 0.247 -0.507 ----- RESID 45 (E): 0.016 0.044 0.937 -0.947 -1.084 ----- RESID 46 (D): 1.162 0.537 1.695 -0.854 0.571 ----- RESID 47 (Y): 10.980 -0.216 -1.528 1.229 1.106 ----- RESID 48 (I): 4.815 0.142 -0.789 -1.147 0.950 ----- RESID 49 (C): 3.513 -0.156 -0.636 -0.035 3.690 ----- RESID 50 (V): -8.463 0.130 -0.388 -0.627 0.546 ----- RESID 51 (R): 2.070 0.086 -0.097 -0.068 0.602 ----- RESID 52 (C): 6.856 -0.392 0.790 2.435 3.855 ----- RESID 53 (T): 0.760 -0.208 -1.521 -0.174 0.711 ----- RESID 54 (V): -1.023 0.145 -0.204 -2.330 0.753 ----- RESID 55 (K): 3.108 -0.151 1.305 1.394 2.062 ----- RESID 56 (D): -1.175 -0.073 0.138 0.773 -0.438 ----- RESID 57 (A): 2.118 0.407 ----- -0.646 0.693 ----- RESID 58 (P): ----- -0.189 -0.315 1.139 -0.485 ----- RESID 59 (S): -0.193 0.076 0.099 -1.486 0.378 ----- RESID 60 (R): 2.002 -0.039 -0.114 0.369 0.680 ----- DATA CS_STAT_INFO N RMS: 4.093 ppm Count: 54 Average Difference: -1.295 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 59 Average Difference: -0.085 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 56 Average Difference: -0.040 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 59 Average Difference: -0.033 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 56 Average Difference: -0.815 +/- 1.525 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm