For BMRB entry 25763: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.705 -9.205 RESID 2 (P): CB 32.200 32.200 32.601 -0.401 RESID 3 (G): N 109.800 109.800 112.724 -2.924 RESID 3 (G): C 174.100 174.100 174.106 -0.006 RESID 3 (G): CA 45.100 45.100 45.507 -0.407 RESID 3 (G): H 8.800 8.800 8.621 0.179 RESID 4 (S): N 115.200 115.200 120.470 -5.270 RESID 4 (S): HA 4.510 4.510 4.939 -0.429 RESID 4 (S): C 174.400 174.400 174.405 -0.005 RESID 4 (S): CA 58.200 58.200 57.944 0.256 RESID 4 (S): CB 63.500 63.500 62.888 0.612 RESID 4 (S): H 8.280 8.280 8.314 -0.034 RESID 5 (M): HA 4.200 4.200 4.628 -0.428 RESID 5 (M): C 175.800 175.800 175.647 0.153 RESID 5 (M): CA 61.900 61.900 55.149 6.751 RESID 5 (M): CB 32.900 32.900 33.793 -0.893 RESID 6 (S): N 119.700 119.700 112.808 6.892 RESID 6 (S): HA 4.550 4.550 4.662 -0.112 RESID 6 (S): C 174.100 174.100 172.635 1.465 RESID 6 (S): CA 57.700 57.700 57.609 0.091 RESID 6 (S): CB 63.500 63.500 65.499 -1.998 RESID 6 (S): H 8.530 8.530 7.565 0.965 RESID 7 (I): N 122.400 122.400 123.756 -1.356 RESID 7 (I): HA 4.240 4.240 4.291 -0.051 RESID 7 (I): CA 60.500 60.500 60.014 0.486 RESID 7 (I): CB 38.800 38.800 38.698 0.102 RESID 7 (I): H 8.360 8.360 8.345 0.015 RESID 8 (N): N 123.600 123.600 123.078 0.522 RESID 8 (N): CA 51.000 51.000 50.607 0.393 RESID 8 (N): CB 38.800 38.800 39.184 -0.383 RESID 8 (N): H 8.700 8.700 8.437 0.263 RESID 13 (D): HA 4.620 4.620 4.425 0.195 RESID 13 (D): C 176.800 176.800 178.146 -1.346 RESID 13 (D): CA 55.700 55.700 56.499 -0.799 RESID 13 (D): CB 40.900 40.900 41.167 -0.267 RESID 14 (N): N 117.700 117.700 116.903 0.797 RESID 14 (N): C 175.600 175.600 176.634 -1.034 RESID 14 (N): CA 53.300 53.300 53.974 -0.674 RESID 14 (N): CB 39.100 39.100 40.009 -0.909 RESID 14 (N): H 8.720 8.720 8.483 0.237 RESID 15 (G): N 107.500 107.500 109.855 -2.355 RESID 15 (G): C 172.600 172.600 173.880 -1.280 RESID 15 (G): CA 45.100 45.100 46.148 -1.048 RESID 15 (G): H 8.160 8.160 8.067 0.093 RESID 16 (S): N 114.000 114.000 116.466 -2.466 RESID 16 (S): HA 4.710 4.710 4.883 -0.173 RESID 16 (S): C 174.100 174.100 173.394 0.706 RESID 16 (S): CA 57.300 57.300 57.331 -0.031 RESID 16 (S): CB 64.200 64.200 65.459 -1.259 RESID 16 (S): H 7.780 7.780 8.025 -0.245 RESID 17 (F): N 123.000 123.000 121.735 1.265 RESID 17 (F): CA 57.700 57.700 58.901 -1.201 RESID 17 (F): CB 46.000 46.000 39.952 6.048 RESID 17 (F): H 9.570 9.570 8.359 1.211 RESID 18 (F): N 114.900 114.900 116.140 -1.240 RESID 18 (F): HA 5.760 5.760 4.722 1.038 RESID 18 (F): C 177.000 177.000 173.221 3.779 RESID 18 (F): CA 55.400 55.400 55.442 -0.042 RESID 18 (F): CB 44.200 44.200 41.460 2.740 RESID 18 (F): H 9.680 9.680 6.314 3.366 RESID 19 (V): N 117.000 117.000 121.541 -4.541 RESID 19 (V): C 175.000 175.000 173.837 1.163 RESID 19 (V): CA 62.400 62.400 61.753 0.647 RESID 19 (V): CB 33.000 33.000 35.924 -2.924 RESID 19 (V): H 8.720 8.720 8.931 -0.211 RESID 20 (L): N 126.400 126.400 128.897 -2.497 RESID 20 (L): HA 5.870 5.870 5.185 0.685 RESID 20 (L): C 176.800 176.800 174.966 1.834 RESID 20 (L): CA 52.000 52.000 53.432 -1.432 RESID 20 (L): H 9.490 9.490 9.272 0.218 RESID 21 (V): N 114.200 114.200 120.354 -6.154 RESID 21 (V): HA 5.740 5.740 5.273 0.467 RESID 21 (V): C 174.600 174.600 174.318 0.282 RESID 21 (V): CA 59.100 59.100 58.827 0.273 RESID 21 (V): H 9.210 9.210 9.409 -0.199 RESID 22 (N): N 121.000 121.000 117.812 3.188 RESID 22 (N): C 177.500 177.500 175.354 2.146 RESID 22 (N): CA 49.600 49.600 52.127 -2.527 RESID 22 (N): H 7.390 7.390 8.484 -1.094 RESID 23 (D): N 117.600 117.600 125.060 -7.460 RESID 23 (D): HA 4.500 4.500 4.331 0.169 RESID 23 (D): C 176.500 176.500 177.206 -0.706 RESID 23 (D): CA 56.100 56.100 57.026 -0.926 RESID 23 (D): CB 39.700 39.700 41.058 -1.358 RESID 23 (D): H 8.380 8.380 8.262 0.118 RESID 24 (E): N 117.900 117.900 117.829 0.071 RESID 24 (E): HA 4.440 4.440 4.246 0.194 RESID 24 (E): C 175.100 175.100 175.858 -0.758 RESID 24 (E): CA 55.400 55.400 56.339 -0.938 RESID 24 (E): CB 29.100 29.100 29.184 -0.084 RESID 24 (E): H 7.300 7.300 8.159 -0.859 RESID 25 (E): N 113.000 113.000 113.230 -0.230 RESID 25 (E): HA 3.830 3.830 3.869 -0.039 RESID 25 (E): C 175.900 175.900 175.477 0.423 RESID 25 (E): CA 57.700 57.700 57.713 -0.013 RESID 25 (E): CB 26.500 26.500 27.332 -0.832 RESID 25 (E): H 8.120 8.120 8.149 -0.029 RESID 26 (Q): N 117.100 117.100 117.998 -0.898 RESID 26 (Q): HA 4.370 4.370 4.404 -0.034 RESID 26 (Q): CA 54.600 54.600 56.449 -1.849 RESID 26 (Q): CB 29.400 29.400 29.859 -0.459 RESID 26 (Q): H 7.770 7.770 7.891 -0.121 RESID 27 (H): HA 6.120 6.120 5.822 0.298 RESID 27 (H): C 174.100 174.100 174.267 -0.167 RESID 27 (H): CA 53.900 53.900 54.578 -0.678 RESID 28 (S): N 111.900 111.900 116.121 -4.221 RESID 28 (S): C 173.200 173.200 171.995 1.205 RESID 28 (S): CA 57.700 57.700 57.388 0.312 RESID 28 (S): H 8.830 8.830 9.333 -0.503 RESID 29 (L): N 126.000 126.000 121.473 4.527 RESID 29 (L): HA 5.310 5.310 4.658 0.652 RESID 29 (L): CA 55.200 55.200 54.435 0.765 RESID 29 (L): H 8.840 8.840 8.344 0.496 RESID 31 (P): HA 5.070 5.070 4.252 0.818 RESID 31 (P): C 176.300 176.300 176.443 -0.143 RESID 31 (P): CA 62.000 62.000 62.663 -0.663 RESID 31 (P): CB 32.000 32.000 31.038 0.962 RESID 32 (A): N 121.500 121.500 126.431 -4.931 RESID 32 (A): HA 3.860 3.860 2.899 0.961 RESID 32 (A): C 177.600 177.600 177.167 0.433 RESID 32 (A): CA 53.500 53.500 53.074 0.426 RESID 32 (A): CB 17.600 17.600 17.748 -0.148 RESID 32 (A): H 7.940 7.940 7.598 0.342 RESID 33 (F): N 111.800 111.800 115.645 -3.845 RESID 33 (F): HA 4.540 4.540 4.419 0.121 RESID 33 (F): C 174.700 174.700 175.313 -0.613 RESID 33 (F): CA 56.400 56.400 57.461 -1.061 RESID 33 (F): CB 37.500 37.500 38.743 -1.243 RESID 33 (F): H 6.970 6.970 7.469 -0.499 RESID 34 (A): N 125.700 125.700 122.032 3.668 RESID 34 (A): HA 4.630 4.630 4.614 0.017 RESID 34 (A): C 177.700 177.700 175.297 2.403 RESID 34 (A): CA 50.300 50.300 51.237 -0.937 RESID 34 (A): CB 20.200 20.200 21.393 -1.193 RESID 34 (A): H 7.080 7.080 7.650 -0.570 RESID 35 (D): N 124.700 124.700 119.347 5.353 RESID 35 (D): HA 4.500 4.500 4.730 -0.230 RESID 35 (D): C 176.400 176.400 175.533 0.867 RESID 35 (D): CA 55.000 55.000 53.507 1.493 RESID 35 (D): CB 40.100 40.100 41.447 -1.347 RESID 35 (D): H 8.960 8.960 8.351 0.609 RESID 36 (V): N 125.800 125.800 122.768 3.032 RESID 36 (V): CA 61.300 61.300 60.480 0.820 RESID 36 (V): CB 32.100 32.100 31.687 0.413 RESID 36 (V): H 8.700 8.700 8.327 0.373 RESID 37 (P): HA 4.270 4.270 4.477 -0.207 RESID 37 (P): C 175.600 175.600 176.763 -1.163 RESID 37 (P): CA 62.100 62.100 62.791 -0.691 RESID 37 (P): CB 31.400 31.400 31.953 -0.553 RESID 38 (A): N 122.800 122.800 124.626 -1.826 RESID 38 (A): HA 4.230 4.230 4.085 0.145 RESID 38 (A): C 179.100 179.100 178.454 0.646 RESID 38 (A): CA 53.200 53.200 53.374 -0.174 RESID 38 (A): CB 18.100 18.100 19.231 -1.131 RESID 38 (A): H 8.380 8.380 8.511 -0.131 RESID 39 (G): N 110.000 110.000 110.032 -0.032 RESID 39 (G): C 173.800 173.800 173.910 -0.110 RESID 39 (G): CA 44.600 44.600 45.029 -0.430 RESID 39 (G): H 8.880 8.880 8.360 0.520 RESID 40 (W): N 120.300 120.300 120.314 -0.014 RESID 40 (W): C 174.800 174.800 175.936 -1.136 RESID 40 (W): CA 56.100 56.100 56.673 -0.573 RESID 40 (W): CB 31.600 31.600 30.701 0.899 RESID 40 (W): H 7.810 7.810 7.597 0.213 RESID 41 (R): N 117.800 117.800 121.182 -3.382 RESID 41 (R): C 174.700 174.700 174.383 0.317 RESID 41 (R): CA 54.000 54.000 54.104 -0.104 RESID 41 (R): CB 32.900 32.900 33.767 -0.867 RESID 41 (R): H 9.260 9.260 9.230 0.030 RESID 42 (V): N 122.400 122.400 126.473 -4.073 RESID 42 (V): HA 4.090 4.090 4.297 -0.207 RESID 42 (V): C 177.900 177.900 175.635 2.265 RESID 42 (V): CA 63.300 63.300 61.571 1.729 RESID 42 (V): CB 32.200 32.200 32.266 -0.066 RESID 42 (V): H 8.790 8.790 8.642 0.148 RESID 43 (V): N 119.100 119.100 123.353 -4.253 RESID 43 (V): HA 4.790 4.790 4.184 0.606 RESID 43 (V): C 174.700 174.700 175.760 -1.060 RESID 43 (V): CA 60.600 60.600 62.857 -2.257 RESID 43 (V): CB 33.700 33.700 32.409 1.291 RESID 43 (V): H 9.140 9.140 8.629 0.511 RESID 44 (H): N 119.200 119.200 118.210 0.990 RESID 44 (H): HA 4.550 4.550 4.797 -0.247 RESID 44 (H): C 173.400 173.400 174.175 -0.775 RESID 44 (H): CA 57.400 57.400 55.025 2.376 RESID 44 (H): CB 32.700 32.700 33.655 -0.955 RESID 44 (H): H 7.720 7.720 7.636 0.084 RESID 45 (G): N 111.800 111.800 110.200 1.600 RESID 45 (G): C 174.600 174.600 173.937 0.663 RESID 45 (G): CA 42.100 42.100 43.594 -1.494 RESID 45 (G): H 7.680 7.680 8.513 -0.833 RESID 46 (E): N 121.400 121.400 117.663 3.737 RESID 46 (E): HA 4.190 4.190 3.999 0.191 RESID 46 (E): C 175.200 175.200 175.516 -0.316 RESID 46 (E): CA 57.000 57.000 57.272 -0.272 RESID 46 (E): CB 30.400 30.400 29.445 0.955 RESID 46 (E): H 8.680 8.680 8.383 0.297 RESID 47 (A): N 126.700 126.700 127.229 -0.529 RESID 47 (A): HA 4.800 4.800 4.601 0.199 RESID 47 (A): C 174.900 174.900 175.909 -1.009 RESID 47 (A): CA 51.000 51.000 51.168 -0.168 RESID 47 (A): CB 22.000 22.000 21.693 0.307 RESID 47 (A): H 9.430 9.430 8.290 1.140 RESID 48 (D): N 117.400 117.400 118.917 -1.517 RESID 48 (D): C 175.800 175.800 177.873 -2.073 RESID 48 (D): CA 53.800 53.800 53.037 0.763 RESID 48 (D): CB 40.900 40.900 42.657 -1.757 RESID 48 (D): H 8.560 8.560 8.613 -0.053 RESID 49 (R): N 121.500 121.500 121.634 -0.134 RESID 49 (R): HA 3.360 3.360 4.011 -0.651 RESID 49 (R): C 179.000 179.000 177.932 1.068 RESID 49 (R): CA 60.900 60.900 59.003 1.897 RESID 49 (R): H 9.310 9.310 8.722 0.588 RESID 50 (A): N 119.000 119.000 121.323 -2.323 RESID 50 (A): HA 4.070 4.070 4.023 0.047 RESID 50 (A): C 180.500 180.500 178.977 1.523 RESID 50 (A): CA 55.200 55.200 55.378 -0.178 RESID 50 (A): CB 17.700 17.700 18.134 -0.434 RESID 50 (A): H 8.620 8.620 8.509 0.111 RESID 51 (A): N 121.700 121.700 121.346 0.354 RESID 51 (A): HA 4.330 4.330 4.328 0.002 RESID 51 (A): C 182.300 182.300 179.961 2.339 RESID 51 (A): CA 54.600 54.600 54.719 -0.119 RESID 51 (A): CB 18.800 18.800 18.059 0.741 RESID 51 (A): H 8.340 8.340 7.682 0.658 RESID 52 (C): N 117.900 117.900 118.737 -0.837 RESID 52 (C): HA 4.140 4.140 4.157 -0.017 RESID 52 (C): C 176.800 176.800 176.785 0.015 RESID 52 (C): CA 64.500 64.500 63.037 1.463 RESID 52 (C): CB 27.100 27.100 26.309 0.791 RESID 52 (C): H 8.300 8.300 8.146 0.154 RESID 53 (L): N 120.600 120.600 120.453 0.147 RESID 53 (L): HA 4.170 4.170 3.808 0.362 RESID 53 (L): C 179.900 179.900 179.445 0.455 RESID 53 (L): CA 58.100 58.100 58.294 -0.194 RESID 53 (L): CB 40.500 40.500 41.294 -0.794 RESID 53 (L): H 8.780 8.780 8.566 0.214 RESID 54 (E): N 120.600 120.600 118.851 1.749 RESID 54 (E): HA 4.120 4.120 3.984 0.136 RESID 54 (E): C 178.300 178.300 179.101 -0.801 RESID 54 (E): CA 59.300 59.300 59.360 -0.060 RESID 54 (E): CB 29.400 29.400 29.141 0.259 RESID 54 (E): H 8.350 8.350 8.316 0.034 RESID 55 (Y): N 120.800 120.800 121.597 -0.797 RESID 55 (Y): HA 4.150 4.150 4.234 -0.084 RESID 55 (Y): CA 61.700 61.700 61.147 0.553 RESID 55 (Y): CB 37.600 37.600 38.362 -0.762 RESID 55 (Y): H 7.890 7.890 8.122 -0.232 RESID 56 (I): C 176.700 176.700 177.205 -0.505 RESID 56 (I): CB 38.200 38.200 37.929 0.271 RESID 57 (E): N 119.400 119.400 118.752 0.648 RESID 57 (E): HA 4.030 4.030 4.019 0.011 RESID 57 (E): C 177.700 177.700 179.191 -1.491 RESID 57 (E): CA 58.500 58.500 59.332 -0.832 RESID 57 (E): CB 28.900 28.900 29.843 -0.943 RESID 57 (E): H 8.290 8.290 8.052 0.238 RESID 58 (E): N 115.000 115.000 116.514 -1.514 RESID 58 (E): HA 3.880 3.880 3.965 -0.085 RESID 58 (E): C 177.600 177.600 176.178 1.422 RESID 58 (E): CA 57.700 57.700 56.590 1.110 RESID 58 (E): CB 29.400 29.400 29.205 0.195 RESID 58 (E): H 7.780 7.780 8.132 -0.352 RESID 59 (H): N 113.700 113.700 111.819 1.881 RESID 59 (H): CA 58.400 58.400 56.476 1.924 RESID 59 (H): CB 28.000 28.000 26.872 1.128 RESID 59 (H): H 7.420 7.420 7.620 -0.200 RESID 63 (I): CB 38.600 38.600 38.795 -0.195 RESID 68 (L): CA 55.700 55.700 53.201 2.499 RESID 68 (L): CB 42.100 42.100 44.900 -2.800 RESID 69 (R): N 121.100 121.100 119.957 1.143 RESID 69 (R): H 8.550 8.550 8.605 -0.055 RESID 70 (D): C 176.000 176.000 175.137 0.863 RESID 70 (D): CA 55.600 55.600 54.170 1.430 RESID 70 (D): CB 41.000 41.000 41.625 -0.625 RESID 71 (K): N 121.200 121.200 123.963 -2.763 RESID 71 (K): HA 4.220 4.220 4.407 -0.187 RESID 71 (K): C 177.500 177.500 175.628 1.872 RESID 71 (K): CA 57.100 57.100 56.652 0.448 RESID 71 (K): CB 32.600 32.600 33.566 -0.966 RESID 71 (K): H 8.260 8.260 8.716 -0.456 RESID 72 (L): N 121.600 121.600 123.563 -1.963 RESID 72 (L): CA 55.300 55.300 53.706 1.594 RESID 72 (L): CB 42.100 42.100 41.370 0.730 RESID 72 (L): H 8.330 8.330 8.093 0.237 RESID 73 (A): N 123.900 123.900 124.382 -0.482 RESID 73 (A): HA 4.410 4.410 4.582 -0.172 RESID 73 (A): C 177.900 177.900 177.877 0.023 RESID 73 (A): CA 52.500 52.500 51.515 0.985 RESID 73 (A): CB 18.800 18.800 20.271 -1.471 RESID 73 (A): H 8.250 8.250 7.448 0.802 RESID 74 (T): N 112.000 112.000 114.387 -2.387 RESID 74 (T): HA 4.400 4.400 4.277 0.123 RESID 74 (T): C 175.200 175.200 175.103 0.097 RESID 74 (T): CA 61.700 61.700 62.273 -0.573 RESID 74 (T): CB 69.700 69.700 67.488 2.212 RESID 74 (T): H 8.160 8.160 8.395 -0.235 RESID 75 (G): N 110.600 110.600 112.128 -1.528 RESID 75 (G): C 174.100 174.100 173.826 0.274 RESID 75 (G): CA 45.400 45.400 45.339 0.061 RESID 75 (G): H 8.540 8.540 8.060 0.480 RESID 76 (R): N 120.100 120.100 122.275 -2.175 RESID 76 (R): HA 4.370 4.370 4.260 0.110 RESID 76 (R): C 176.600 176.600 175.712 0.888 RESID 76 (R): CA 56.000 56.000 55.288 0.712 RESID 76 (R): CB 30.400 30.400 28.640 1.760 RESID 76 (R): H 8.340 8.340 8.103 0.237 RESID 77 (G): N 109.400 109.400 113.916 -4.516 RESID 77 (G): C 173.800 173.800 172.608 1.192 RESID 77 (G): CA 44.900 44.900 45.257 -0.357 RESID 77 (G): H 8.560 8.560 8.039 0.521 RESID 78 (F): N 119.200 119.200 123.164 -3.964 RESID 78 (F): C 175.500 175.500 175.436 0.064 RESID 78 (F): CA 57.800 57.800 58.209 -0.409 RESID 78 (F): CB 39.300 39.300 40.117 -0.817 RESID 78 (F): H 8.270 8.270 8.481 -0.211 RESID 79 (D): N 121.400 121.400 121.335 0.065 RESID 79 (D): HA 4.630 4.630 4.695 -0.065 RESID 79 (D): C 175.000 175.000 174.979 0.021 RESID 79 (D): CA 54.300 54.300 53.736 0.564 RESID 79 (D): CB 40.700 40.700 40.743 -0.043 RESID 79 (D): H 8.540 8.540 8.493 0.047 N HA C CA CB H RESID 3 (G): -2.924 ----- -0.006 -0.407 ----- 0.179 RESID 4 (S): -5.270 -0.429 -0.005 0.256 0.612 -0.034 RESID 5 (M): ----- -0.428 0.153 6.751 -0.893 ----- RESID 6 (S): 6.892 -0.112 1.465 0.091 -1.998 0.965 RESID 7 (I): -1.356 -0.051 ----- 0.486 0.102 0.015 RESID 8 (N): 0.522 ----- ----- 0.393 -0.383 0.263 RESID 13 (D): ----- 0.195 -1.346 -0.799 -0.267 ----- RESID 14 (N): 0.797 ----- -1.034 -0.674 -0.909 0.237 RESID 15 (G): -2.355 ----- -1.280 -1.048 ----- 0.093 RESID 16 (S): -2.466 -0.173 0.706 -0.031 -1.259 -0.245 RESID 17 (F): 1.265 ----- ----- -1.201 6.048 1.211 RESID 18 (F): -1.240 1.038 3.779 -0.042 2.740 3.366 RESID 19 (V): -4.541 ----- 1.163 0.647 -2.924 -0.211 RESID 20 (L): -2.497 0.685 1.834 -1.432 ----- 0.218 RESID 21 (V): -6.154 0.467 0.282 0.273 ----- -0.199 RESID 22 (N): 3.188 ----- 2.146 -2.527 ----- -1.094 RESID 23 (D): -7.460 0.169 -0.706 -0.926 -1.358 0.118 RESID 24 (E): 0.071 0.194 -0.758 -0.938 -0.084 -0.859 RESID 25 (E): -0.230 -0.039 0.423 -0.013 -0.832 -0.029 RESID 26 (Q): -0.898 -0.034 ----- -1.849 -0.459 -0.121 RESID 27 (H): ----- 0.298 -0.167 -0.678 ----- ----- RESID 28 (S): -4.221 ----- 1.205 0.312 ----- -0.503 RESID 29 (L): 4.527 0.652 ----- 0.765 ----- 0.496 RESID 31 (P): ----- 0.818 -0.143 -0.663 0.962 ----- RESID 32 (A): -4.931 0.961 0.433 0.426 -0.148 0.342 RESID 33 (F): -3.845 0.121 -0.613 -1.061 -1.243 -0.499 RESID 34 (A): 3.668 0.017 2.403 -0.937 -1.193 -0.570 RESID 35 (D): 5.353 -0.230 0.867 1.493 -1.347 0.609 RESID 36 (V): 3.032 ----- ----- 0.820 0.413 0.373 RESID 37 (P): ----- -0.207 -1.163 -0.691 -0.553 ----- RESID 38 (A): -1.826 0.145 0.646 -0.174 -1.131 -0.131 RESID 39 (G): -0.032 ----- -0.110 -0.430 ----- 0.520 RESID 40 (W): -0.014 ----- -1.136 -0.573 0.899 0.213 RESID 41 (R): -3.382 ----- 0.317 -0.104 -0.867 0.030 RESID 42 (V): -4.073 -0.207 2.265 1.729 -0.066 0.148 RESID 43 (V): -4.253 0.606 -1.060 -2.257 1.291 0.511 RESID 44 (H): 0.990 -0.247 -0.775 2.376 -0.955 0.084 RESID 45 (G): 1.600 ----- 0.663 -1.494 ----- -0.833 RESID 46 (E): 3.737 0.191 -0.316 -0.272 0.955 0.297 RESID 47 (A): -0.529 0.199 -1.009 -0.168 0.307 1.140 RESID 48 (D): -1.517 ----- -2.073 0.763 -1.757 -0.053 RESID 49 (R): -0.134 -0.651 1.068 1.897 ----- 0.588 RESID 50 (A): -2.323 0.047 1.523 -0.178 -0.434 0.111 RESID 51 (A): 0.354 0.002 2.339 -0.119 0.741 0.658 RESID 52 (C): -0.837 -0.017 0.015 1.463 0.791 0.154 RESID 53 (L): 0.147 0.362 0.455 -0.194 -0.794 0.214 RESID 54 (E): 1.749 0.136 -0.801 -0.060 0.259 0.034 RESID 55 (Y): -0.797 -0.084 ----- 0.553 -0.762 -0.232 RESID 56 (I): ----- ----- -0.505 ----- 0.271 ----- RESID 57 (E): 0.648 0.011 -1.491 -0.832 -0.943 0.238 RESID 58 (E): -1.514 -0.085 1.422 1.110 0.195 -0.352 RESID 59 (H): 1.881 ----- ----- 1.924 1.128 -0.200 RESID 63 (I): ----- ----- ----- ----- -0.195 ----- RESID 68 (L): ----- ----- ----- 2.499 -2.800 ----- RESID 69 (R): 1.143 ----- ----- ----- ----- -0.055 RESID 70 (D): ----- ----- 0.863 1.430 -0.625 ----- RESID 71 (K): -2.763 -0.187 1.872 0.448 -0.966 -0.456 RESID 72 (L): -1.963 ----- ----- 1.594 0.730 0.237 RESID 73 (A): -0.482 -0.172 0.023 0.985 -1.471 0.802 RESID 74 (T): -2.387 0.123 0.097 -0.573 2.212 -0.235 RESID 75 (G): -1.528 ----- 0.274 0.061 ----- 0.480 RESID 76 (R): -2.175 0.110 0.888 0.712 1.760 0.237 RESID 77 (G): -4.516 ----- 1.192 -0.357 ----- 0.521 RESID 78 (F): -3.964 ----- 0.064 -0.409 -0.817 -0.211 RESID 79 (D): 0.065 -0.065 0.021 0.564 -0.043 0.047 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 56 Average Difference: 0.889 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 51 Average Difference: -0.065 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 53 Average Difference: -0.309 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.774 ppm Count: 63 Average Difference: 0.008 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 52 Average Difference: 0.163 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 56 Average Difference: -0.154 +/- 0.630 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 61.827 -8.327 RESID 2 (P): CB 32.200 32.200 31.064 1.136 RESID 3 (G): N 109.800 109.800 110.442 -0.642 RESID 3 (G): C 174.100 174.100 174.214 -0.114 RESID 3 (G): CA 45.100 45.100 44.797 0.303 RESID 3 (G): H 8.800 8.800 8.248 0.552 RESID 4 (S): N 115.200 115.200 116.045 -0.845 RESID 4 (S): HA 4.510 4.510 4.690 -0.180 RESID 4 (S): C 174.400 174.400 174.794 -0.394 RESID 4 (S): CA 58.200 58.200 56.585 1.615 RESID 4 (S): CB 63.500 63.500 64.764 -1.264 RESID 4 (S): H 8.280 8.280 7.636 0.644 RESID 5 (M): HA 4.200 4.200 4.326 -0.126 RESID 5 (M): C 175.800 175.800 175.649 0.151 RESID 5 (M): CA 61.900 61.900 57.219 4.681 RESID 5 (M): CB 32.900 32.900 32.935 -0.035 RESID 6 (S): N 119.700 119.700 113.353 6.347 RESID 6 (S): HA 4.550 4.550 4.658 -0.108 RESID 6 (S): C 174.100 174.100 174.048 0.052 RESID 6 (S): CA 57.700 57.700 57.285 0.415 RESID 6 (S): CB 63.500 63.500 64.031 -0.531 RESID 6 (S): H 8.530 8.530 7.989 0.541 RESID 7 (I): N 122.400 122.400 123.483 -1.083 RESID 7 (I): HA 4.240 4.240 4.252 -0.012 RESID 7 (I): CA 60.500 60.500 61.974 -1.474 RESID 7 (I): CB 38.800 38.800 38.374 0.426 RESID 7 (I): H 8.360 8.360 8.577 -0.217 RESID 8 (N): N 123.600 123.600 116.609 6.991 RESID 8 (N): CA 51.000 51.000 50.993 0.007 RESID 8 (N): CB 38.800 38.800 40.687 -1.887 RESID 8 (N): H 8.700 8.700 8.038 0.662 RESID 13 (D): HA 4.620 4.620 4.373 0.247 RESID 13 (D): C 176.800 176.800 176.574 0.226 RESID 13 (D): CA 55.700 55.700 56.424 -0.724 RESID 13 (D): CB 40.900 40.900 41.388 -0.488 RESID 14 (N): N 117.700 117.700 116.312 1.388 RESID 14 (N): C 175.600 175.600 175.169 0.431 RESID 14 (N): CA 53.300 53.300 52.892 0.409 RESID 14 (N): CB 39.100 39.100 38.508 0.592 RESID 14 (N): H 8.720 8.720 8.473 0.247 RESID 15 (G): N 107.500 107.500 109.911 -2.411 RESID 15 (G): C 172.600 172.600 173.558 -0.958 RESID 15 (G): CA 45.100 45.100 45.618 -0.518 RESID 15 (G): H 8.160 8.160 7.956 0.204 RESID 16 (S): N 114.000 114.000 120.242 -6.242 RESID 16 (S): HA 4.710 4.710 4.955 -0.245 RESID 16 (S): C 174.100 174.100 173.771 0.329 RESID 16 (S): CA 57.300 57.300 56.811 0.489 RESID 16 (S): CB 64.200 64.200 65.551 -1.351 RESID 16 (S): H 7.780 7.780 7.797 -0.017 RESID 17 (F): N 123.000 123.000 121.206 1.794 RESID 17 (F): CA 57.700 57.700 59.356 -1.656 RESID 17 (F): CB 46.000 46.000 40.058 5.942 RESID 17 (F): H 9.570 9.570 8.009 1.561 RESID 18 (F): N 114.900 114.900 116.229 -1.329 RESID 18 (F): HA 5.760 5.760 4.574 1.186 RESID 18 (F): C 177.000 177.000 173.267 3.733 RESID 18 (F): CA 55.400 55.400 55.115 0.285 RESID 18 (F): CB 44.200 44.200 41.389 2.811 RESID 18 (F): H 9.680 9.680 6.546 3.134 RESID 19 (V): N 117.000 117.000 115.236 1.764 RESID 19 (V): C 175.000 175.000 173.396 1.604 RESID 19 (V): CA 62.400 62.400 61.429 0.971 RESID 19 (V): CB 33.000 33.000 34.902 -1.902 RESID 19 (V): H 8.720 8.720 8.815 -0.095 RESID 20 (L): N 126.400 126.400 124.809 1.591 RESID 20 (L): HA 5.870 5.870 4.885 0.985 RESID 20 (L): C 176.800 176.800 174.781 2.019 RESID 20 (L): CA 52.000 52.000 53.508 -1.508 RESID 20 (L): H 9.490 9.490 8.907 0.583 RESID 21 (V): N 114.200 114.200 117.692 -3.492 RESID 21 (V): HA 5.740 5.740 5.275 0.465 RESID 21 (V): C 174.600 174.600 173.769 0.831 RESID 21 (V): CA 59.100 59.100 59.354 -0.254 RESID 21 (V): H 9.210 9.210 8.949 0.261 RESID 22 (N): N 121.000 121.000 121.734 -0.734 RESID 22 (N): C 177.500 177.500 175.224 2.276 RESID 22 (N): CA 49.600 49.600 51.719 -2.119 RESID 22 (N): H 7.390 7.390 8.766 -1.376 RESID 23 (D): N 117.600 117.600 123.736 -6.136 RESID 23 (D): HA 4.500 4.500 4.443 0.057 RESID 23 (D): C 176.500 176.500 177.067 -0.567 RESID 23 (D): CA 56.100 56.100 56.615 -0.516 RESID 23 (D): CB 39.700 39.700 41.353 -1.653 RESID 23 (D): H 8.380 8.380 8.663 -0.283 RESID 24 (E): N 117.900 117.900 118.334 -0.434 RESID 24 (E): HA 4.440 4.440 4.315 0.125 RESID 24 (E): C 175.100 175.100 176.188 -1.088 RESID 24 (E): CA 55.400 55.400 56.155 -0.755 RESID 24 (E): CB 29.100 29.100 29.434 -0.334 RESID 24 (E): H 7.300 7.300 8.463 -1.163 RESID 25 (E): N 113.000 113.000 114.656 -1.656 RESID 25 (E): HA 3.830 3.830 4.051 -0.221 RESID 25 (E): C 175.900 175.900 175.302 0.598 RESID 25 (E): CA 57.700 57.700 57.689 0.011 RESID 25 (E): CB 26.500 26.500 27.435 -0.935 RESID 25 (E): H 8.120 8.120 7.913 0.207 RESID 26 (Q): N 117.100 117.100 118.866 -1.766 RESID 26 (Q): HA 4.370 4.370 4.275 0.095 RESID 26 (Q): CA 54.600 54.600 56.331 -1.731 RESID 26 (Q): CB 29.400 29.400 28.388 1.012 RESID 26 (Q): H 7.770 7.770 8.196 -0.426 RESID 27 (H): HA 6.120 6.120 5.747 0.373 RESID 27 (H): C 174.100 174.100 174.444 -0.344 RESID 27 (H): CA 53.900 53.900 53.990 -0.090 RESID 28 (S): N 111.900 111.900 117.633 -5.733 RESID 28 (S): C 173.200 173.200 172.772 0.428 RESID 28 (S): CA 57.700 57.700 58.211 -0.511 RESID 28 (S): H 8.830 8.830 9.296 -0.466 RESID 29 (L): N 126.000 126.000 121.062 4.938 RESID 29 (L): HA 5.310 5.310 4.798 0.512 RESID 29 (L): CA 55.200 55.200 54.955 0.245 RESID 29 (L): H 8.840 8.840 8.428 0.412 RESID 31 (P): HA 5.070 5.070 4.359 0.711 RESID 31 (P): C 176.300 176.300 176.500 -0.200 RESID 31 (P): CA 62.000 62.000 62.754 -0.754 RESID 31 (P): CB 32.000 32.000 31.041 0.959 RESID 32 (A): N 121.500 121.500 126.500 -5.000 RESID 32 (A): HA 3.860 3.860 3.097 0.763 RESID 32 (A): C 177.600 177.600 177.309 0.291 RESID 32 (A): CA 53.500 53.500 53.372 0.128 RESID 32 (A): CB 17.600 17.600 17.839 -0.239 RESID 32 (A): H 7.940 7.940 7.889 0.051 RESID 33 (F): N 111.800 111.800 116.308 -4.508 RESID 33 (F): HA 4.540 4.540 4.528 0.012 RESID 33 (F): C 174.700 174.700 174.753 -0.053 RESID 33 (F): CA 56.400 56.400 57.364 -0.964 RESID 33 (F): CB 37.500 37.500 38.818 -1.318 RESID 33 (F): H 6.970 6.970 7.770 -0.800 RESID 34 (A): N 125.700 125.700 122.320 3.380 RESID 34 (A): HA 4.630 4.630 4.616 0.014 RESID 34 (A): C 177.700 177.700 175.409 2.291 RESID 34 (A): CA 50.300 50.300 51.209 -0.909 RESID 34 (A): CB 20.200 20.200 21.340 -1.140 RESID 34 (A): H 7.080 7.080 7.615 -0.535 RESID 35 (D): N 124.700 124.700 119.813 4.887 RESID 35 (D): HA 4.500 4.500 4.638 -0.138 RESID 35 (D): C 176.400 176.400 175.285 1.115 RESID 35 (D): CA 55.000 55.000 54.072 0.928 RESID 35 (D): CB 40.100 40.100 41.390 -1.290 RESID 35 (D): H 8.960 8.960 8.366 0.594 RESID 36 (V): N 125.800 125.800 121.738 4.062 RESID 36 (V): CA 61.300 61.300 58.730 2.570 RESID 36 (V): CB 32.100 32.100 32.467 -0.367 RESID 36 (V): H 8.700 8.700 8.307 0.393 RESID 37 (P): HA 4.270 4.270 4.528 -0.258 RESID 37 (P): C 175.600 175.600 176.327 -0.727 RESID 37 (P): CA 62.100 62.100 63.363 -1.263 RESID 37 (P): CB 31.400 31.400 31.730 -0.330 RESID 38 (A): N 122.800 122.800 127.630 -4.830 RESID 38 (A): HA 4.230 4.230 3.529 0.701 RESID 38 (A): C 179.100 179.100 178.046 1.054 RESID 38 (A): CA 53.200 53.200 52.769 0.431 RESID 38 (A): CB 18.100 18.100 19.014 -0.914 RESID 38 (A): H 8.380 8.380 8.236 0.144 RESID 39 (G): N 110.000 110.000 106.627 3.373 RESID 39 (G): C 173.800 173.800 172.620 1.180 RESID 39 (G): CA 44.600 44.600 44.565 0.035 RESID 39 (G): H 8.880 8.880 8.266 0.614 RESID 40 (W): N 120.300 120.300 118.080 2.220 RESID 40 (W): C 174.800 174.800 174.196 0.604 RESID 40 (W): CA 56.100 56.100 54.389 1.711 RESID 40 (W): CB 31.600 31.600 31.501 0.099 RESID 40 (W): H 7.810 7.810 6.545 1.265 RESID 41 (R): N 117.800 117.800 117.690 0.110 RESID 41 (R): C 174.700 174.700 173.932 0.768 RESID 41 (R): CA 54.000 54.000 55.656 -1.656 RESID 41 (R): CB 32.900 32.900 33.542 -0.642 RESID 41 (R): H 9.260 9.260 9.315 -0.055 RESID 42 (V): N 122.400 122.400 125.639 -3.239 RESID 42 (V): HA 4.090 4.090 4.156 -0.066 RESID 42 (V): C 177.900 177.900 175.520 2.380 RESID 42 (V): CA 63.300 63.300 61.872 1.428 RESID 42 (V): CB 32.200 32.200 33.643 -1.443 RESID 42 (V): H 8.790 8.790 8.698 0.092 RESID 43 (V): N 119.100 119.100 122.127 -3.027 RESID 43 (V): HA 4.790 4.790 4.193 0.597 RESID 43 (V): C 174.700 174.700 174.684 0.016 RESID 43 (V): CA 60.600 60.600 62.198 -1.598 RESID 43 (V): CB 33.700 33.700 32.573 1.127 RESID 43 (V): H 9.140 9.140 8.713 0.427 RESID 44 (H): N 119.200 119.200 117.298 1.902 RESID 44 (H): HA 4.550 4.550 4.882 -0.332 RESID 44 (H): C 173.400 173.400 174.561 -1.161 RESID 44 (H): CA 57.400 57.400 55.440 1.960 RESID 44 (H): CB 32.700 32.700 33.622 -0.922 RESID 44 (H): H 7.720 7.720 7.618 0.102 RESID 45 (G): N 111.800 111.800 109.846 1.954 RESID 45 (G): C 174.600 174.600 174.122 0.478 RESID 45 (G): CA 42.100 42.100 44.379 -2.279 RESID 45 (G): H 7.680 7.680 8.614 -0.934 RESID 46 (E): N 121.400 121.400 118.838 2.562 RESID 46 (E): HA 4.190 4.190 3.498 0.692 RESID 46 (E): C 175.200 175.200 175.881 -0.681 RESID 46 (E): CA 57.000 57.000 57.230 -0.230 RESID 46 (E): CB 30.400 30.400 29.497 0.903 RESID 46 (E): H 8.680 8.680 8.227 0.453 RESID 47 (A): N 126.700 126.700 128.728 -2.028 RESID 47 (A): HA 4.800 4.800 4.713 0.087 RESID 47 (A): C 174.900 174.900 175.580 -0.680 RESID 47 (A): CA 51.000 51.000 51.014 -0.014 RESID 47 (A): CB 22.000 22.000 21.820 0.180 RESID 47 (A): H 9.430 9.430 8.320 1.110 RESID 48 (D): N 117.400 117.400 119.090 -1.690 RESID 48 (D): C 175.800 175.800 177.163 -1.363 RESID 48 (D): CA 53.800 53.800 53.529 0.271 RESID 48 (D): CB 40.900 40.900 43.055 -2.155 RESID 48 (D): H 8.560 8.560 8.555 0.005 RESID 49 (R): N 121.500 121.500 120.994 0.506 RESID 49 (R): HA 3.360 3.360 3.965 -0.605 RESID 49 (R): C 179.000 179.000 178.055 0.945 RESID 49 (R): CA 60.900 60.900 59.652 1.248 RESID 49 (R): H 9.310 9.310 8.798 0.512 RESID 50 (A): N 119.000 119.000 121.632 -2.632 RESID 50 (A): HA 4.070 4.070 4.097 -0.027 RESID 50 (A): C 180.500 180.500 179.524 0.976 RESID 50 (A): CA 55.200 55.200 54.946 0.254 RESID 50 (A): CB 17.700 17.700 17.930 -0.230 RESID 50 (A): H 8.620 8.620 8.507 0.113 RESID 51 (A): N 121.700 121.700 121.497 0.203 RESID 51 (A): HA 4.330 4.330 4.493 -0.163 RESID 51 (A): C 182.300 182.300 180.037 2.263 RESID 51 (A): CA 54.600 54.600 54.555 0.045 RESID 51 (A): CB 18.800 18.800 18.119 0.681 RESID 51 (A): H 8.340 8.340 8.434 -0.094 RESID 52 (C): N 117.900 117.900 118.476 -0.576 RESID 52 (C): HA 4.140 4.140 3.678 0.462 RESID 52 (C): C 176.800 176.800 176.350 0.450 RESID 52 (C): CA 64.500 64.500 63.503 0.997 RESID 52 (C): CB 27.100 27.100 26.948 0.152 RESID 52 (C): H 8.300 8.300 7.814 0.486 RESID 53 (L): N 120.600 120.600 119.069 1.531 RESID 53 (L): HA 4.170 4.170 3.757 0.413 RESID 53 (L): C 179.900 179.900 179.297 0.603 RESID 53 (L): CA 58.100 58.100 57.953 0.147 RESID 53 (L): CB 40.500 40.500 41.646 -1.146 RESID 53 (L): H 8.780 8.780 8.031 0.749 RESID 54 (E): N 120.600 120.600 117.519 3.081 RESID 54 (E): HA 4.120 4.120 3.963 0.157 RESID 54 (E): C 178.300 178.300 178.653 -0.353 RESID 54 (E): CA 59.300 59.300 58.933 0.367 RESID 54 (E): CB 29.400 29.400 29.648 -0.248 RESID 54 (E): H 8.350 8.350 8.019 0.331 RESID 55 (Y): N 120.800 120.800 121.953 -1.153 RESID 55 (Y): HA 4.150 4.150 4.047 0.103 RESID 55 (Y): CA 61.700 61.700 61.386 0.314 RESID 55 (Y): CB 37.600 37.600 38.324 -0.724 RESID 55 (Y): H 7.890 7.890 8.177 -0.287 RESID 56 (I): C 176.700 176.700 177.244 -0.544 RESID 56 (I): CB 38.200 38.200 37.937 0.263 RESID 57 (E): N 119.400 119.400 119.041 0.359 RESID 57 (E): HA 4.030 4.030 4.024 0.006 RESID 57 (E): C 177.700 177.700 178.424 -0.724 RESID 57 (E): CA 58.500 58.500 58.733 -0.233 RESID 57 (E): CB 28.900 28.900 29.592 -0.692 RESID 57 (E): H 8.290 8.290 7.483 0.807 RESID 58 (E): N 115.000 115.000 116.594 -1.594 RESID 58 (E): HA 3.880 3.880 4.064 -0.184 RESID 58 (E): C 177.600 177.600 176.194 1.406 RESID 58 (E): CA 57.700 57.700 57.285 0.415 RESID 58 (E): CB 29.400 29.400 29.991 -0.591 RESID 58 (E): H 7.780 7.780 7.745 0.035 RESID 59 (H): N 113.700 113.700 117.883 -4.183 RESID 59 (H): CA 58.400 58.400 56.727 1.673 RESID 59 (H): CB 28.000 28.000 27.574 0.426 RESID 59 (H): H 7.420 7.420 7.334 0.086 RESID 63 (I): CB 38.600 38.600 37.648 0.952 RESID 68 (L): CA 55.700 55.700 54.516 1.184 RESID 68 (L): CB 42.100 42.100 42.498 -0.398 RESID 69 (R): N 121.100 121.100 122.043 -0.943 RESID 69 (R): H 8.550 8.550 8.046 0.504 RESID 70 (D): C 176.000 176.000 175.554 0.446 RESID 70 (D): CA 55.600 55.600 53.445 2.155 RESID 70 (D): CB 41.000 41.000 42.203 -1.203 RESID 71 (K): N 121.200 121.200 118.721 2.479 RESID 71 (K): HA 4.220 4.220 4.623 -0.403 RESID 71 (K): C 177.500 177.500 175.831 1.669 RESID 71 (K): CA 57.100 57.100 55.174 1.926 RESID 71 (K): CB 32.600 32.600 33.617 -1.017 RESID 71 (K): H 8.260 8.260 8.493 -0.233 RESID 72 (L): N 121.600 121.600 120.653 0.947 RESID 72 (L): CA 55.300 55.300 55.257 0.043 RESID 72 (L): CB 42.100 42.100 43.050 -0.950 RESID 72 (L): H 8.330 8.330 8.263 0.067 RESID 73 (A): N 123.900 123.900 122.863 1.037 RESID 73 (A): HA 4.410 4.410 4.246 0.164 RESID 73 (A): C 177.900 177.900 176.938 0.962 RESID 73 (A): CA 52.500 52.500 53.054 -0.554 RESID 73 (A): CB 18.800 18.800 18.076 0.724 RESID 73 (A): H 8.250 8.250 8.204 0.046 RESID 74 (T): N 112.000 112.000 118.818 -6.818 RESID 74 (T): HA 4.400 4.400 4.308 0.092 RESID 74 (T): C 175.200 175.200 175.769 -0.569 RESID 74 (T): CA 61.700 61.700 61.607 0.093 RESID 74 (T): CB 69.700 69.700 69.044 0.656 RESID 74 (T): H 8.160 8.160 8.526 -0.366 RESID 75 (G): N 110.600 110.600 111.208 -0.608 RESID 75 (G): C 174.100 174.100 173.832 0.268 RESID 75 (G): CA 45.400 45.400 45.234 0.166 RESID 75 (G): H 8.540 8.540 8.367 0.173 RESID 76 (R): N 120.100 120.100 122.035 -1.935 RESID 76 (R): HA 4.370 4.370 4.573 -0.203 RESID 76 (R): C 176.600 176.600 175.938 0.662 RESID 76 (R): CA 56.000 56.000 55.717 0.283 RESID 76 (R): CB 30.400 30.400 31.525 -1.125 RESID 76 (R): H 8.340 8.340 8.412 -0.072 RESID 77 (G): N 109.400 109.400 111.745 -2.345 RESID 77 (G): C 173.800 173.800 173.842 -0.042 RESID 77 (G): CA 44.900 44.900 45.207 -0.307 RESID 77 (G): H 8.560 8.560 8.691 -0.131 RESID 78 (F): N 119.200 119.200 123.816 -4.616 RESID 78 (F): C 175.500 175.500 173.306 2.194 RESID 78 (F): CA 57.800 57.800 57.594 0.206 RESID 78 (F): CB 39.300 39.300 40.968 -1.668 RESID 78 (F): H 8.270 8.270 8.268 0.002 RESID 79 (D): N 121.400 121.400 124.446 -3.046 RESID 79 (D): HA 4.630 4.630 4.400 0.230 RESID 79 (D): C 175.000 175.000 173.417 1.583 RESID 79 (D): CA 54.300 54.300 53.192 1.108 RESID 79 (D): CB 40.700 40.700 42.312 -1.612 RESID 79 (D): H 8.540 8.540 8.187 0.353 N HA C CA CB H RESID 3 (G): -0.642 ----- -0.114 0.303 ----- 0.552 RESID 4 (S): -0.845 -0.180 -0.394 1.615 -1.264 0.644 RESID 5 (M): ----- -0.126 0.151 4.681 -0.035 ----- RESID 6 (S): 6.347 -0.108 0.052 0.415 -0.531 0.541 RESID 7 (I): -1.083 -0.012 ----- -1.474 0.426 -0.217 RESID 8 (N): 6.991 ----- ----- 0.007 -1.887 0.662 RESID 13 (D): ----- 0.247 0.226 -0.724 -0.488 ----- RESID 14 (N): 1.388 ----- 0.431 0.409 0.592 0.247 RESID 15 (G): -2.411 ----- -0.958 -0.518 ----- 0.204 RESID 16 (S): -6.242 -0.245 0.329 0.489 -1.351 -0.017 RESID 17 (F): 1.794 ----- ----- -1.656 5.942 1.561 RESID 18 (F): -1.329 1.186 3.733 0.285 2.811 3.134 RESID 19 (V): 1.764 ----- 1.604 0.971 -1.902 -0.095 RESID 20 (L): 1.591 0.985 2.019 -1.508 ----- 0.583 RESID 21 (V): -3.492 0.465 0.831 -0.254 ----- 0.261 RESID 22 (N): -0.734 ----- 2.276 -2.119 ----- -1.376 RESID 23 (D): -6.136 0.057 -0.567 -0.516 -1.653 -0.283 RESID 24 (E): -0.434 0.125 -1.088 -0.755 -0.334 -1.163 RESID 25 (E): -1.656 -0.221 0.598 0.011 -0.935 0.207 RESID 26 (Q): -1.766 0.095 ----- -1.731 1.012 -0.426 RESID 27 (H): ----- 0.373 -0.344 -0.090 ----- ----- RESID 28 (S): -5.733 ----- 0.428 -0.511 ----- -0.466 RESID 29 (L): 4.938 0.512 ----- 0.245 ----- 0.412 RESID 31 (P): ----- 0.711 -0.200 -0.754 0.959 ----- RESID 32 (A): -5.000 0.763 0.291 0.128 -0.239 0.051 RESID 33 (F): -4.508 0.012 -0.053 -0.964 -1.318 -0.800 RESID 34 (A): 3.380 0.014 2.291 -0.909 -1.140 -0.535 RESID 35 (D): 4.887 -0.138 1.115 0.928 -1.290 0.594 RESID 36 (V): 4.062 ----- ----- 2.570 -0.367 0.393 RESID 37 (P): ----- -0.258 -0.727 -1.263 -0.330 ----- RESID 38 (A): -4.830 0.701 1.054 0.431 -0.914 0.144 RESID 39 (G): 3.373 ----- 1.180 0.035 ----- 0.614 RESID 40 (W): 2.220 ----- 0.604 1.711 0.099 1.265 RESID 41 (R): 0.110 ----- 0.768 -1.656 -0.642 -0.055 RESID 42 (V): -3.239 -0.066 2.380 1.428 -1.443 0.092 RESID 43 (V): -3.027 0.597 0.016 -1.598 1.127 0.427 RESID 44 (H): 1.902 -0.332 -1.161 1.960 -0.922 0.102 RESID 45 (G): 1.954 ----- 0.478 -2.279 ----- -0.934 RESID 46 (E): 2.562 0.692 -0.681 -0.230 0.903 0.453 RESID 47 (A): -2.028 0.087 -0.680 -0.014 0.180 1.110 RESID 48 (D): -1.690 ----- -1.363 0.271 -2.155 0.005 RESID 49 (R): 0.506 -0.605 0.945 1.248 ----- 0.512 RESID 50 (A): -2.632 -0.027 0.976 0.254 -0.230 0.113 RESID 51 (A): 0.203 -0.163 2.263 0.045 0.681 -0.094 RESID 52 (C): -0.576 0.462 0.450 0.997 0.152 0.486 RESID 53 (L): 1.531 0.413 0.603 0.147 -1.146 0.749 RESID 54 (E): 3.081 0.157 -0.353 0.367 -0.248 0.331 RESID 55 (Y): -1.153 0.103 ----- 0.314 -0.724 -0.287 RESID 56 (I): ----- ----- -0.544 ----- 0.263 ----- RESID 57 (E): 0.359 0.006 -0.724 -0.233 -0.692 0.807 RESID 58 (E): -1.594 -0.184 1.406 0.415 -0.591 0.035 RESID 59 (H): -4.183 ----- ----- 1.673 0.426 0.086 RESID 63 (I): ----- ----- ----- ----- 0.952 ----- RESID 68 (L): ----- ----- ----- 1.184 -0.398 ----- RESID 69 (R): -0.943 ----- ----- ----- ----- 0.504 RESID 70 (D): ----- ----- 0.446 2.155 -1.203 ----- RESID 71 (K): 2.479 -0.403 1.669 1.926 -1.017 -0.233 RESID 72 (L): 0.947 ----- ----- 0.043 -0.950 0.067 RESID 73 (A): 1.037 0.164 0.962 -0.554 0.724 0.046 RESID 74 (T): -6.818 0.092 -0.569 0.093 0.656 -0.366 RESID 75 (G): -0.608 ----- 0.268 0.166 ----- 0.173 RESID 76 (R): -1.935 -0.203 0.662 0.283 -1.125 -0.072 RESID 77 (G): -2.345 ----- -0.042 -0.307 ----- -0.131 RESID 78 (F): -4.616 ----- 2.194 0.206 -1.668 0.002 RESID 79 (D): -3.046 0.230 1.583 1.108 -1.612 0.353 DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 56 Average Difference: 0.498 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 51 Average Difference: -0.086 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 53 Average Difference: -0.504 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 63 Average Difference: -0.009 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 52 Average Difference: 0.263 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 56 Average Difference: -0.196 +/- 0.668 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 63.304 -9.804 RESID 2 (P): CB 32.200 32.200 32.349 -0.149 RESID 3 (G): N 109.800 109.800 109.164 0.636 RESID 3 (G): C 174.100 174.100 173.466 0.634 RESID 3 (G): CA 45.100 45.100 44.853 0.247 RESID 3 (G): H 8.800 8.800 8.243 0.557 RESID 4 (S): N 115.200 115.200 119.149 -3.949 RESID 4 (S): HA 4.510 4.510 4.761 -0.251 RESID 4 (S): C 174.400 174.400 174.421 -0.021 RESID 4 (S): CA 58.200 58.200 57.025 1.175 RESID 4 (S): CB 63.500 63.500 65.549 -2.049 RESID 4 (S): H 8.280 8.280 8.073 0.207 RESID 5 (M): HA 4.200 4.200 4.440 -0.240 RESID 5 (M): C 175.800 175.800 175.933 -0.133 RESID 5 (M): CA 61.900 61.900 56.906 4.994 RESID 5 (M): CB 32.900 32.900 33.627 -0.727 RESID 6 (S): N 119.700 119.700 110.487 9.213 RESID 6 (S): HA 4.550 4.550 4.665 -0.115 RESID 6 (S): C 174.100 174.100 173.059 1.041 RESID 6 (S): CA 57.700 57.700 57.849 -0.149 RESID 6 (S): CB 63.500 63.500 65.751 -2.251 RESID 6 (S): H 8.530 8.530 8.069 0.461 RESID 7 (I): N 122.400 122.400 124.235 -1.835 RESID 7 (I): HA 4.240 4.240 4.012 0.228 RESID 7 (I): CA 60.500 60.500 61.596 -1.097 RESID 7 (I): CB 38.800 38.800 36.254 2.546 RESID 7 (I): H 8.360 8.360 8.405 -0.045 RESID 8 (N): N 123.600 123.600 124.653 -1.053 RESID 8 (N): CA 51.000 51.000 50.044 0.956 RESID 8 (N): CB 38.800 38.800 38.511 0.289 RESID 8 (N): H 8.700 8.700 8.035 0.665 RESID 13 (D): HA 4.620 4.620 4.615 0.005 RESID 13 (D): C 176.800 176.800 177.730 -0.930 RESID 13 (D): CA 55.700 55.700 57.357 -1.657 RESID 13 (D): CB 40.900 40.900 41.375 -0.475 RESID 14 (N): N 117.700 117.700 116.636 1.064 RESID 14 (N): C 175.600 175.600 176.730 -1.130 RESID 14 (N): CA 53.300 53.300 53.060 0.240 RESID 14 (N): CB 39.100 39.100 39.305 -0.205 RESID 14 (N): H 8.720 8.720 8.258 0.462 RESID 15 (G): N 107.500 107.500 107.340 0.160 RESID 15 (G): C 172.600 172.600 173.747 -1.147 RESID 15 (G): CA 45.100 45.100 46.083 -0.983 RESID 15 (G): H 8.160 8.160 8.449 -0.289 RESID 16 (S): N 114.000 114.000 111.012 2.988 RESID 16 (S): HA 4.710 4.710 4.474 0.236 RESID 16 (S): C 174.100 174.100 172.611 1.489 RESID 16 (S): CA 57.300 57.300 57.291 0.009 RESID 16 (S): CB 64.200 64.200 63.928 0.272 RESID 16 (S): H 7.780 7.780 7.057 0.723 RESID 17 (F): N 123.000 123.000 120.964 2.036 RESID 17 (F): CA 57.700 57.700 58.970 -1.270 RESID 17 (F): CB 46.000 46.000 40.445 5.555 RESID 17 (F): H 9.570 9.570 8.212 1.358 RESID 18 (F): N 114.900 114.900 113.816 1.084 RESID 18 (F): HA 5.760 5.760 5.339 0.421 RESID 18 (F): C 177.000 177.000 173.795 3.205 RESID 18 (F): CA 55.400 55.400 54.471 0.929 RESID 18 (F): CB 44.200 44.200 41.310 2.890 RESID 18 (F): H 9.680 9.680 5.997 3.683 RESID 19 (V): N 117.000 117.000 116.595 0.405 RESID 19 (V): C 175.000 175.000 173.638 1.362 RESID 19 (V): CA 62.400 62.400 61.137 1.263 RESID 19 (V): CB 33.000 33.000 35.220 -2.220 RESID 19 (V): H 8.720 8.720 9.091 -0.371 RESID 20 (L): N 126.400 126.400 127.583 -1.183 RESID 20 (L): HA 5.870 5.870 4.799 1.071 RESID 20 (L): C 176.800 176.800 174.596 2.204 RESID 20 (L): CA 52.000 52.000 53.501 -1.501 RESID 20 (L): H 9.490 9.490 9.100 0.390 RESID 21 (V): N 114.200 114.200 125.383 -11.183 RESID 21 (V): HA 5.740 5.740 5.309 0.431 RESID 21 (V): C 174.600 174.600 174.602 -0.002 RESID 21 (V): CA 59.100 59.100 59.923 -0.823 RESID 21 (V): H 9.210 9.210 9.086 0.124 RESID 22 (N): N 121.000 121.000 125.513 -4.513 RESID 22 (N): C 177.500 177.500 175.850 1.650 RESID 22 (N): CA 49.600 49.600 52.319 -2.719 RESID 22 (N): H 7.390 7.390 8.730 -1.340 RESID 23 (D): N 117.600 117.600 122.459 -4.859 RESID 23 (D): HA 4.500 4.500 4.355 0.145 RESID 23 (D): C 176.500 176.500 176.639 -0.139 RESID 23 (D): CA 56.100 56.100 56.473 -0.373 RESID 23 (D): CB 39.700 39.700 40.946 -1.246 RESID 23 (D): H 8.380 8.380 8.300 0.080 RESID 24 (E): N 117.900 117.900 118.067 -0.167 RESID 24 (E): HA 4.440 4.440 4.211 0.229 RESID 24 (E): C 175.100 175.100 175.883 -0.783 RESID 24 (E): CA 55.400 55.400 55.964 -0.564 RESID 24 (E): CB 29.100 29.100 29.426 -0.326 RESID 24 (E): H 7.300 7.300 8.171 -0.871 RESID 25 (E): N 113.000 113.000 114.683 -1.683 RESID 25 (E): HA 3.830 3.830 3.881 -0.051 RESID 25 (E): C 175.900 175.900 175.339 0.561 RESID 25 (E): CA 57.700 57.700 57.599 0.102 RESID 25 (E): CB 26.500 26.500 27.580 -1.080 RESID 25 (E): H 8.120 8.120 7.863 0.257 RESID 26 (Q): N 117.100 117.100 118.430 -1.330 RESID 26 (Q): HA 4.370 4.370 4.091 0.279 RESID 26 (Q): CA 54.600 54.600 56.778 -2.178 RESID 26 (Q): CB 29.400 29.400 28.409 0.991 RESID 26 (Q): H 7.770 7.770 8.073 -0.303 RESID 27 (H): HA 6.120 6.120 5.772 0.348 RESID 27 (H): C 174.100 174.100 174.474 -0.374 RESID 27 (H): CA 53.900 53.900 53.689 0.211 RESID 28 (S): N 111.900 111.900 117.977 -6.077 RESID 28 (S): C 173.200 173.200 173.460 -0.260 RESID 28 (S): CA 57.700 57.700 57.523 0.177 RESID 28 (S): H 8.830 8.830 9.182 -0.352 RESID 29 (L): N 126.000 126.000 120.225 5.775 RESID 29 (L): HA 5.310 5.310 4.671 0.639 RESID 29 (L): CA 55.200 55.200 55.052 0.148 RESID 29 (L): H 8.840 8.840 8.544 0.296 RESID 31 (P): HA 5.070 5.070 4.209 0.861 RESID 31 (P): C 176.300 176.300 176.386 -0.086 RESID 31 (P): CA 62.000 62.000 62.854 -0.854 RESID 31 (P): CB 32.000 32.000 30.821 1.179 RESID 32 (A): N 121.500 121.500 125.829 -4.329 RESID 32 (A): HA 3.860 3.860 2.509 1.351 RESID 32 (A): C 177.600 177.600 177.003 0.597 RESID 32 (A): CA 53.500 53.500 52.929 0.571 RESID 32 (A): CB 17.600 17.600 17.481 0.119 RESID 32 (A): H 7.940 7.940 7.486 0.454 RESID 33 (F): N 111.800 111.800 115.801 -4.001 RESID 33 (F): HA 4.540 4.540 4.518 0.022 RESID 33 (F): C 174.700 174.700 174.802 -0.102 RESID 33 (F): CA 56.400 56.400 57.084 -0.684 RESID 33 (F): CB 37.500 37.500 38.718 -1.218 RESID 33 (F): H 6.970 6.970 7.502 -0.532 RESID 34 (A): N 125.700 125.700 122.479 3.221 RESID 34 (A): HA 4.630 4.630 4.611 0.019 RESID 34 (A): C 177.700 177.700 175.803 1.897 RESID 34 (A): CA 50.300 50.300 51.412 -1.112 RESID 34 (A): CB 20.200 20.200 21.306 -1.106 RESID 34 (A): H 7.080 7.080 7.607 -0.527 RESID 35 (D): N 124.700 124.700 120.160 4.540 RESID 35 (D): HA 4.500 4.500 4.683 -0.183 RESID 35 (D): C 176.400 176.400 175.442 0.958 RESID 35 (D): CA 55.000 55.000 53.781 1.219 RESID 35 (D): CB 40.100 40.100 41.706 -1.605 RESID 35 (D): H 8.960 8.960 8.387 0.573 RESID 36 (V): N 125.800 125.800 124.395 1.405 RESID 36 (V): CA 61.300 61.300 60.061 1.239 RESID 36 (V): CB 32.100 32.100 31.585 0.515 RESID 36 (V): H 8.700 8.700 8.258 0.442 RESID 37 (P): HA 4.270 4.270 4.506 -0.236 RESID 37 (P): C 175.600 175.600 176.101 -0.501 RESID 37 (P): CA 62.100 62.100 62.343 -0.242 RESID 37 (P): CB 31.400 31.400 32.381 -0.981 RESID 38 (A): N 122.800 122.800 123.327 -0.527 RESID 38 (A): HA 4.230 4.230 4.142 0.088 RESID 38 (A): C 179.100 179.100 178.794 0.306 RESID 38 (A): CA 53.200 53.200 53.355 -0.155 RESID 38 (A): CB 18.100 18.100 19.303 -1.203 RESID 38 (A): H 8.380 8.380 8.235 0.145 RESID 39 (G): N 110.000 110.000 109.718 0.282 RESID 39 (G): C 173.800 173.800 173.559 0.241 RESID 39 (G): CA 44.600 44.600 45.050 -0.450 RESID 39 (G): H 8.880 8.880 8.371 0.509 RESID 40 (W): N 120.300 120.300 122.103 -1.803 RESID 40 (W): C 174.800 174.800 175.740 -0.940 RESID 40 (W): CA 56.100 56.100 56.050 0.050 RESID 40 (W): CB 31.600 31.600 29.890 1.710 RESID 40 (W): H 7.810 7.810 7.501 0.309 RESID 41 (R): N 117.800 117.800 122.972 -5.172 RESID 41 (R): C 174.700 174.700 174.754 -0.054 RESID 41 (R): CA 54.000 54.000 54.854 -0.854 RESID 41 (R): CB 32.900 32.900 32.163 0.737 RESID 41 (R): H 9.260 9.260 9.295 -0.035 RESID 42 (V): N 122.400 122.400 125.650 -3.250 RESID 42 (V): HA 4.090 4.090 4.288 -0.198 RESID 42 (V): C 177.900 177.900 176.084 1.816 RESID 42 (V): CA 63.300 63.300 61.542 1.758 RESID 42 (V): CB 32.200 32.200 33.239 -1.039 RESID 42 (V): H 8.790 8.790 8.646 0.144 RESID 43 (V): N 119.100 119.100 122.613 -3.513 RESID 43 (V): HA 4.790 4.790 4.465 0.325 RESID 43 (V): C 174.700 174.700 174.533 0.167 RESID 43 (V): CA 60.600 60.600 62.017 -1.417 RESID 43 (V): CB 33.700 33.700 32.924 0.776 RESID 43 (V): H 9.140 9.140 8.896 0.244 RESID 44 (H): N 119.200 119.200 118.237 0.963 RESID 44 (H): HA 4.550 4.550 4.816 -0.266 RESID 44 (H): C 173.400 173.400 173.963 -0.563 RESID 44 (H): CA 57.400 57.400 56.017 1.383 RESID 44 (H): CB 32.700 32.700 32.893 -0.193 RESID 44 (H): H 7.720 7.720 7.511 0.209 RESID 45 (G): N 111.800 111.800 112.440 -0.640 RESID 45 (G): C 174.600 174.600 173.445 1.155 RESID 45 (G): CA 42.100 42.100 43.923 -1.823 RESID 45 (G): H 7.680 7.680 8.311 -0.631 RESID 46 (E): N 121.400 121.400 117.893 3.507 RESID 46 (E): HA 4.190 4.190 3.657 0.533 RESID 46 (E): C 175.200 175.200 174.890 0.310 RESID 46 (E): CA 57.000 57.000 57.420 -0.420 RESID 46 (E): CB 30.400 30.400 29.123 1.277 RESID 46 (E): H 8.680 8.680 8.413 0.267 RESID 47 (A): N 126.700 126.700 124.967 1.733 RESID 47 (A): HA 4.800 4.800 4.622 0.178 RESID 47 (A): C 174.900 174.900 175.833 -0.933 RESID 47 (A): CA 51.000 51.000 51.337 -0.337 RESID 47 (A): CB 22.000 22.000 22.205 -0.205 RESID 47 (A): H 9.430 9.430 8.200 1.230 RESID 48 (D): N 117.400 117.400 119.545 -2.145 RESID 48 (D): C 175.800 175.800 177.054 -1.254 RESID 48 (D): CA 53.800 53.800 53.047 0.753 RESID 48 (D): CB 40.900 40.900 42.018 -1.118 RESID 48 (D): H 8.560 8.560 8.695 -0.135 RESID 49 (R): N 121.500 121.500 121.392 0.108 RESID 49 (R): HA 3.360 3.360 3.987 -0.627 RESID 49 (R): C 179.000 179.000 178.097 0.903 RESID 49 (R): CA 60.900 60.900 59.294 1.606 RESID 49 (R): H 9.310 9.310 8.706 0.604 RESID 50 (A): N 119.000 119.000 121.517 -2.517 RESID 50 (A): HA 4.070 4.070 4.128 -0.058 RESID 50 (A): C 180.500 180.500 179.654 0.846 RESID 50 (A): CA 55.200 55.200 54.869 0.331 RESID 50 (A): CB 17.700 17.700 17.906 -0.206 RESID 50 (A): H 8.620 8.620 8.552 0.068 RESID 51 (A): N 121.700 121.700 120.790 0.910 RESID 51 (A): HA 4.330 4.330 4.251 0.079 RESID 51 (A): C 182.300 182.300 179.841 2.459 RESID 51 (A): CA 54.600 54.600 54.446 0.154 RESID 51 (A): CB 18.800 18.800 18.307 0.493 RESID 51 (A): H 8.340 8.340 8.423 -0.083 RESID 52 (C): N 117.900 117.900 119.005 -1.105 RESID 52 (C): HA 4.140 4.140 3.861 0.279 RESID 52 (C): C 176.800 176.800 176.765 0.035 RESID 52 (C): CA 64.500 64.500 63.192 1.308 RESID 52 (C): CB 27.100 27.100 26.338 0.762 RESID 52 (C): H 8.300 8.300 8.073 0.227 RESID 53 (L): N 120.600 120.600 119.766 0.834 RESID 53 (L): HA 4.170 4.170 3.850 0.320 RESID 53 (L): C 179.900 179.900 179.137 0.763 RESID 53 (L): CA 58.100 58.100 57.908 0.192 RESID 53 (L): CB 40.500 40.500 41.337 -0.837 RESID 53 (L): H 8.780 8.780 8.286 0.494 RESID 54 (E): N 120.600 120.600 120.000 0.600 RESID 54 (E): HA 4.120 4.120 3.986 0.134 RESID 54 (E): C 178.300 178.300 178.694 -0.394 RESID 54 (E): CA 59.300 59.300 59.251 0.049 RESID 54 (E): CB 29.400 29.400 29.167 0.233 RESID 54 (E): H 8.350 8.350 8.100 0.250 RESID 55 (Y): N 120.800 120.800 121.075 -0.275 RESID 55 (Y): HA 4.150 4.150 4.161 -0.011 RESID 55 (Y): CA 61.700 61.700 61.201 0.499 RESID 55 (Y): CB 37.600 37.600 38.575 -0.975 RESID 55 (Y): H 7.890 7.890 8.150 -0.260 RESID 56 (I): C 176.700 176.700 177.393 -0.693 RESID 56 (I): CB 38.200 38.200 38.039 0.161 RESID 57 (E): N 119.400 119.400 118.440 0.960 RESID 57 (E): HA 4.030 4.030 3.997 0.033 RESID 57 (E): C 177.700 177.700 177.746 -0.046 RESID 57 (E): CA 58.500 58.500 58.372 0.128 RESID 57 (E): CB 28.900 28.900 29.447 -0.547 RESID 57 (E): H 8.290 8.290 7.923 0.367 RESID 58 (E): N 115.000 115.000 117.273 -2.273 RESID 58 (E): HA 3.880 3.880 4.037 -0.157 RESID 58 (E): C 177.600 177.600 177.394 0.206 RESID 58 (E): CA 57.700 57.700 58.087 -0.387 RESID 58 (E): CB 29.400 29.400 29.900 -0.500 RESID 58 (E): H 7.780 7.780 7.687 0.093 RESID 59 (H): N 113.700 113.700 115.641 -1.941 RESID 59 (H): CA 58.400 58.400 57.017 1.383 RESID 59 (H): CB 28.000 28.000 28.150 -0.150 RESID 59 (H): H 7.420 7.420 7.593 -0.173 RESID 63 (I): CB 38.600 38.600 39.391 -0.791 RESID 68 (L): CA 55.700 55.700 53.901 1.799 RESID 68 (L): CB 42.100 42.100 42.157 -0.058 RESID 69 (R): N 121.100 121.100 124.766 -3.666 RESID 69 (R): H 8.550 8.550 8.741 -0.191 RESID 70 (D): C 176.000 176.000 176.356 -0.356 RESID 70 (D): CA 55.600 55.600 55.172 0.428 RESID 70 (D): CB 41.000 41.000 39.385 1.615 RESID 71 (K): N 121.200 121.200 119.241 1.959 RESID 71 (K): HA 4.220 4.220 3.956 0.264 RESID 71 (K): C 177.500 177.500 177.703 -0.203 RESID 71 (K): CA 57.100 57.100 58.796 -1.696 RESID 71 (K): CB 32.600 32.600 32.271 0.329 RESID 71 (K): H 8.260 8.260 8.221 0.039 RESID 72 (L): N 121.600 121.600 115.755 5.845 RESID 72 (L): CA 55.300 55.300 54.906 0.394 RESID 72 (L): CB 42.100 42.100 41.724 0.376 RESID 72 (L): H 8.330 8.330 8.056 0.274 RESID 73 (A): N 123.900 123.900 120.642 3.258 RESID 73 (A): HA 4.410 4.410 4.485 -0.075 RESID 73 (A): C 177.900 177.900 177.895 0.005 RESID 73 (A): CA 52.500 52.500 52.019 0.481 RESID 73 (A): CB 18.800 18.800 19.157 -0.357 RESID 73 (A): H 8.250 8.250 7.752 0.498 RESID 74 (T): N 112.000 112.000 118.716 -6.716 RESID 74 (T): HA 4.400 4.400 4.189 0.211 RESID 74 (T): C 175.200 175.200 174.389 0.811 RESID 74 (T): CA 61.700 61.700 63.205 -1.505 RESID 74 (T): CB 69.700 69.700 68.019 1.681 RESID 74 (T): H 8.160 8.160 7.691 0.469 RESID 75 (G): N 110.600 110.600 112.241 -1.641 RESID 75 (G): C 174.100 174.100 173.682 0.418 RESID 75 (G): CA 45.400 45.400 44.456 0.944 RESID 75 (G): H 8.540 8.540 8.497 0.043 RESID 76 (R): N 120.100 120.100 126.567 -6.467 RESID 76 (R): HA 4.370 4.370 4.387 -0.017 RESID 76 (R): C 176.600 176.600 177.267 -0.667 RESID 76 (R): CA 56.000 56.000 55.275 0.725 RESID 76 (R): CB 30.400 30.400 29.680 0.720 RESID 76 (R): H 8.340 8.340 8.104 0.236 RESID 77 (G): N 109.400 109.400 113.393 -3.993 RESID 77 (G): C 173.800 173.800 174.521 -0.721 RESID 77 (G): CA 44.900 44.900 45.096 -0.196 RESID 77 (G): H 8.560 8.560 8.592 -0.032 RESID 78 (F): N 119.200 119.200 122.913 -3.713 RESID 78 (F): C 175.500 175.500 176.061 -0.561 RESID 78 (F): CA 57.800 57.800 58.514 -0.714 RESID 78 (F): CB 39.300 39.300 40.234 -0.934 RESID 78 (F): H 8.270 8.270 7.807 0.463 RESID 79 (D): N 121.400 121.400 119.512 1.888 RESID 79 (D): HA 4.630 4.630 4.352 0.278 RESID 79 (D): C 175.000 175.000 175.525 -0.525 RESID 79 (D): CA 54.300 54.300 54.686 -0.386 RESID 79 (D): CB 40.700 40.700 40.430 0.270 RESID 79 (D): H 8.540 8.540 8.434 0.106 N HA C CA CB H RESID 3 (G): 0.636 ----- 0.634 0.247 ----- 0.557 RESID 4 (S): -3.949 -0.251 -0.021 1.175 -2.049 0.207 RESID 5 (M): ----- -0.240 -0.133 4.994 -0.727 ----- RESID 6 (S): 9.213 -0.115 1.041 -0.149 -2.251 0.461 RESID 7 (I): -1.835 0.228 ----- -1.097 2.546 -0.045 RESID 8 (N): -1.053 ----- ----- 0.956 0.289 0.665 RESID 13 (D): ----- 0.005 -0.930 -1.657 -0.475 ----- RESID 14 (N): 1.064 ----- -1.130 0.240 -0.205 0.462 RESID 15 (G): 0.160 ----- -1.147 -0.983 ----- -0.289 RESID 16 (S): 2.988 0.236 1.489 0.009 0.272 0.723 RESID 17 (F): 2.036 ----- ----- -1.270 5.555 1.358 RESID 18 (F): 1.084 0.421 3.205 0.929 2.890 3.683 RESID 19 (V): 0.405 ----- 1.362 1.263 -2.220 -0.371 RESID 20 (L): -1.183 1.071 2.204 -1.501 ----- 0.390 RESID 21 (V): -11.183 0.431 -0.002 -0.823 ----- 0.124 RESID 22 (N): -4.513 ----- 1.650 -2.719 ----- -1.340 RESID 23 (D): -4.859 0.145 -0.139 -0.373 -1.246 0.080 RESID 24 (E): -0.167 0.229 -0.783 -0.564 -0.326 -0.871 RESID 25 (E): -1.683 -0.051 0.561 0.102 -1.080 0.257 RESID 26 (Q): -1.330 0.279 ----- -2.178 0.991 -0.303 RESID 27 (H): ----- 0.348 -0.374 0.211 ----- ----- RESID 28 (S): -6.077 ----- -0.260 0.177 ----- -0.352 RESID 29 (L): 5.775 0.639 ----- 0.148 ----- 0.296 RESID 31 (P): ----- 0.861 -0.086 -0.854 1.179 ----- RESID 32 (A): -4.329 1.351 0.597 0.571 0.119 0.454 RESID 33 (F): -4.001 0.022 -0.102 -0.684 -1.218 -0.532 RESID 34 (A): 3.221 0.019 1.897 -1.112 -1.106 -0.527 RESID 35 (D): 4.540 -0.183 0.958 1.219 -1.605 0.573 RESID 36 (V): 1.405 ----- ----- 1.239 0.515 0.442 RESID 37 (P): ----- -0.236 -0.501 -0.242 -0.981 ----- RESID 38 (A): -0.527 0.088 0.306 -0.155 -1.203 0.145 RESID 39 (G): 0.282 ----- 0.241 -0.450 ----- 0.509 RESID 40 (W): -1.803 ----- -0.940 0.050 1.710 0.309 RESID 41 (R): -5.172 ----- -0.054 -0.854 0.737 -0.035 RESID 42 (V): -3.250 -0.198 1.816 1.758 -1.039 0.144 RESID 43 (V): -3.513 0.325 0.167 -1.417 0.776 0.244 RESID 44 (H): 0.963 -0.266 -0.563 1.383 -0.193 0.209 RESID 45 (G): -0.640 ----- 1.155 -1.823 ----- -0.631 RESID 46 (E): 3.507 0.533 0.310 -0.420 1.277 0.267 RESID 47 (A): 1.733 0.178 -0.933 -0.337 -0.205 1.230 RESID 48 (D): -2.145 ----- -1.254 0.753 -1.118 -0.135 RESID 49 (R): 0.108 -0.627 0.903 1.606 ----- 0.604 RESID 50 (A): -2.517 -0.058 0.846 0.331 -0.206 0.068 RESID 51 (A): 0.910 0.079 2.459 0.154 0.493 -0.083 RESID 52 (C): -1.105 0.279 0.035 1.308 0.762 0.227 RESID 53 (L): 0.834 0.320 0.763 0.192 -0.837 0.494 RESID 54 (E): 0.600 0.134 -0.394 0.049 0.233 0.250 RESID 55 (Y): -0.275 -0.011 ----- 0.499 -0.975 -0.260 RESID 56 (I): ----- ----- -0.693 ----- 0.161 ----- RESID 57 (E): 0.960 0.033 -0.046 0.128 -0.547 0.367 RESID 58 (E): -2.273 -0.157 0.206 -0.387 -0.500 0.093 RESID 59 (H): -1.941 ----- ----- 1.383 -0.150 -0.173 RESID 63 (I): ----- ----- ----- ----- -0.791 ----- RESID 68 (L): ----- ----- ----- 1.799 -0.058 ----- RESID 69 (R): -3.666 ----- ----- ----- ----- -0.191 RESID 70 (D): ----- ----- -0.356 0.428 1.615 ----- RESID 71 (K): 1.959 0.264 -0.203 -1.696 0.329 0.039 RESID 72 (L): 5.845 ----- ----- 0.394 0.376 0.274 RESID 73 (A): 3.258 -0.075 0.005 0.481 -0.357 0.498 RESID 74 (T): -6.716 0.211 0.811 -1.505 1.681 0.469 RESID 75 (G): -1.641 ----- 0.418 0.944 ----- 0.043 RESID 76 (R): -6.467 -0.017 -0.667 0.725 0.720 0.236 RESID 77 (G): -3.993 ----- -0.721 -0.196 ----- -0.032 RESID 78 (F): -3.713 ----- -0.561 -0.714 -0.934 0.463 RESID 79 (D): 1.888 0.278 -0.525 -0.386 0.270 0.106 DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 56 Average Difference: 0.753 +/- 3.519 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 51 Average Difference: -0.106 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 53 Average Difference: -0.236 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 63 Average Difference: 0.135 +/- 1.717 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 52 Average Difference: -0.014 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 56 Average Difference: -0.212 +/- 0.655 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.753 -9.253 RESID 2 (P): CB 32.200 32.200 31.271 0.929 RESID 3 (G): N 109.800 109.800 112.061 -2.261 RESID 3 (G): C 174.100 174.100 172.924 1.176 RESID 3 (G): CA 45.100 45.100 44.453 0.647 RESID 3 (G): H 8.800 8.800 8.334 0.467 RESID 4 (S): N 115.200 115.200 117.803 -2.603 RESID 4 (S): HA 4.510 4.510 4.758 -0.248 RESID 4 (S): C 174.400 174.400 175.022 -0.622 RESID 4 (S): CA 58.200 58.200 56.358 1.842 RESID 4 (S): CB 63.500 63.500 64.574 -1.074 RESID 4 (S): H 8.280 8.280 8.069 0.211 RESID 5 (M): HA 4.200 4.200 4.330 -0.130 RESID 5 (M): C 175.800 175.800 175.548 0.252 RESID 5 (M): CA 61.900 61.900 57.046 4.854 RESID 5 (M): CB 32.900 32.900 32.998 -0.098 RESID 6 (S): N 119.700 119.700 112.858 6.842 RESID 6 (S): HA 4.550 4.550 4.743 -0.193 RESID 6 (S): C 174.100 174.100 174.465 -0.365 RESID 6 (S): CA 57.700 57.700 56.823 0.877 RESID 6 (S): CB 63.500 63.500 63.794 -0.294 RESID 6 (S): H 8.530 8.530 7.893 0.637 RESID 7 (I): N 122.400 122.400 126.720 -4.320 RESID 7 (I): HA 4.240 4.240 3.696 0.544 RESID 7 (I): CA 60.500 60.500 61.831 -1.331 RESID 7 (I): CB 38.800 38.800 35.943 2.857 RESID 7 (I): H 8.360 8.360 8.233 0.127 RESID 8 (N): N 123.600 123.600 124.936 -1.336 RESID 8 (N): CA 51.000 51.000 55.373 -4.373 RESID 8 (N): CB 38.800 38.800 37.446 1.354 RESID 8 (N): H 8.700 8.700 7.920 0.780 RESID 13 (D): HA 4.620 4.620 4.496 0.124 RESID 13 (D): C 176.800 176.800 177.195 -0.395 RESID 13 (D): CA 55.700 55.700 55.930 -0.230 RESID 13 (D): CB 40.900 40.900 40.791 0.109 RESID 14 (N): N 117.700 117.700 118.240 -0.540 RESID 14 (N): C 175.600 175.600 176.109 -0.509 RESID 14 (N): CA 53.300 53.300 53.710 -0.410 RESID 14 (N): CB 39.100 39.100 38.980 0.120 RESID 14 (N): H 8.720 8.720 8.094 0.626 RESID 15 (G): N 107.500 107.500 109.672 -2.172 RESID 15 (G): C 172.600 172.600 174.366 -1.766 RESID 15 (G): CA 45.100 45.100 45.328 -0.228 RESID 15 (G): H 8.160 8.160 8.210 -0.050 RESID 16 (S): N 114.000 114.000 115.639 -1.639 RESID 16 (S): HA 4.710 4.710 4.450 0.260 RESID 16 (S): C 174.100 174.100 174.299 -0.199 RESID 16 (S): CA 57.300 57.300 58.117 -0.817 RESID 16 (S): CB 64.200 64.200 64.655 -0.455 RESID 16 (S): H 7.780 7.780 8.044 -0.264 RESID 17 (F): N 123.000 123.000 119.869 3.131 RESID 17 (F): CA 57.700 57.700 59.424 -1.724 RESID 17 (F): CB 46.000 46.000 40.109 5.891 RESID 17 (F): H 9.570 9.570 8.082 1.488 RESID 18 (F): N 114.900 114.900 114.469 0.431 RESID 18 (F): HA 5.760 5.760 5.072 0.688 RESID 18 (F): C 177.000 177.000 173.688 3.312 RESID 18 (F): CA 55.400 55.400 55.308 0.092 RESID 18 (F): CB 44.200 44.200 41.539 2.661 RESID 18 (F): H 9.680 9.680 6.756 2.924 RESID 19 (V): N 117.000 117.000 120.887 -3.887 RESID 19 (V): C 175.000 175.000 174.147 0.853 RESID 19 (V): CA 62.400 62.400 62.060 0.340 RESID 19 (V): CB 33.000 33.000 36.453 -3.454 RESID 19 (V): H 8.720 8.720 9.198 -0.478 RESID 20 (L): N 126.400 126.400 128.739 -2.339 RESID 20 (L): HA 5.870 5.870 4.913 0.957 RESID 20 (L): C 176.800 176.800 174.644 2.156 RESID 20 (L): CA 52.000 52.000 53.727 -1.727 RESID 20 (L): H 9.490 9.490 9.414 0.076 RESID 21 (V): N 114.200 114.200 122.147 -7.947 RESID 21 (V): HA 5.740 5.740 5.188 0.552 RESID 21 (V): C 174.600 174.600 174.508 0.092 RESID 21 (V): CA 59.100 59.100 58.722 0.378 RESID 21 (V): H 9.210 9.210 9.241 -0.031 RESID 22 (N): N 121.000 121.000 126.118 -5.118 RESID 22 (N): C 177.500 177.500 176.186 1.314 RESID 22 (N): CA 49.600 49.600 52.539 -2.939 RESID 22 (N): H 7.390 7.390 8.715 -1.325 RESID 23 (D): N 117.600 117.600 121.167 -3.567 RESID 23 (D): HA 4.500 4.500 4.515 -0.015 RESID 23 (D): C 176.500 176.500 176.432 0.068 RESID 23 (D): CA 56.100 56.100 57.358 -1.258 RESID 23 (D): CB 39.700 39.700 40.846 -1.146 RESID 23 (D): H 8.380 8.380 9.341 -0.961 RESID 24 (E): N 117.900 117.900 117.671 0.229 RESID 24 (E): HA 4.440 4.440 4.302 0.138 RESID 24 (E): C 175.100 175.100 176.034 -0.934 RESID 24 (E): CA 55.400 55.400 56.321 -0.921 RESID 24 (E): CB 29.100 29.100 28.736 0.364 RESID 24 (E): H 7.300 7.300 8.376 -1.076 RESID 25 (E): N 113.000 113.000 114.471 -1.471 RESID 25 (E): HA 3.830 3.830 3.981 -0.151 RESID 25 (E): C 175.900 175.900 175.301 0.599 RESID 25 (E): CA 57.700 57.700 57.479 0.221 RESID 25 (E): CB 26.500 26.500 28.110 -1.610 RESID 25 (E): H 8.120 8.120 7.866 0.254 RESID 26 (Q): N 117.100 117.100 118.343 -1.243 RESID 26 (Q): HA 4.370 4.370 4.121 0.249 RESID 26 (Q): CA 54.600 54.600 56.374 -1.774 RESID 26 (Q): CB 29.400 29.400 28.117 1.283 RESID 26 (Q): H 7.770 7.770 8.176 -0.406 RESID 27 (H): HA 6.120 6.120 5.615 0.505 RESID 27 (H): C 174.100 174.100 174.391 -0.291 RESID 27 (H): CA 53.900 53.900 53.914 -0.014 RESID 28 (S): N 111.900 111.900 118.975 -7.075 RESID 28 (S): C 173.200 173.200 172.481 0.719 RESID 28 (S): CA 57.700 57.700 57.285 0.415 RESID 28 (S): H 8.830 8.830 9.085 -0.255 RESID 29 (L): N 126.000 126.000 118.600 7.400 RESID 29 (L): HA 5.310 5.310 5.124 0.186 RESID 29 (L): CA 55.200 55.200 53.952 1.248 RESID 29 (L): H 8.840 8.840 8.135 0.705 RESID 31 (P): HA 5.070 5.070 4.166 0.904 RESID 31 (P): C 176.300 176.300 176.404 -0.104 RESID 31 (P): CA 62.000 62.000 62.814 -0.814 RESID 31 (P): CB 32.000 32.000 30.868 1.132 RESID 32 (A): N 121.500 121.500 126.486 -4.986 RESID 32 (A): HA 3.860 3.860 3.300 0.560 RESID 32 (A): C 177.600 177.600 177.455 0.145 RESID 32 (A): CA 53.500 53.500 53.258 0.242 RESID 32 (A): CB 17.600 17.600 17.561 0.039 RESID 32 (A): H 7.940 7.940 7.804 0.136 RESID 33 (F): N 111.800 111.800 116.475 -4.675 RESID 33 (F): HA 4.540 4.540 4.586 -0.046 RESID 33 (F): C 174.700 174.700 175.362 -0.662 RESID 33 (F): CA 56.400 56.400 57.183 -0.783 RESID 33 (F): CB 37.500 37.500 39.146 -1.646 RESID 33 (F): H 6.970 6.970 7.671 -0.701 RESID 34 (A): N 125.700 125.700 122.377 3.323 RESID 34 (A): HA 4.630 4.630 4.632 -0.002 RESID 34 (A): C 177.700 177.700 175.942 1.758 RESID 34 (A): CA 50.300 50.300 51.276 -0.976 RESID 34 (A): CB 20.200 20.200 21.050 -0.850 RESID 34 (A): H 7.080 7.080 7.795 -0.715 RESID 35 (D): N 124.700 124.700 120.322 4.378 RESID 35 (D): HA 4.500 4.500 4.739 -0.239 RESID 35 (D): C 176.400 176.400 175.443 0.957 RESID 35 (D): CA 55.000 55.000 54.457 0.543 RESID 35 (D): CB 40.100 40.100 41.439 -1.339 RESID 35 (D): H 8.960 8.960 8.373 0.587 RESID 36 (V): N 125.800 125.800 124.343 1.457 RESID 36 (V): CA 61.300 61.300 59.631 1.669 RESID 36 (V): CB 32.100 32.100 31.626 0.474 RESID 36 (V): H 8.700 8.700 8.346 0.354 RESID 37 (P): HA 4.270 4.270 4.433 -0.163 RESID 37 (P): C 175.600 175.600 176.281 -0.681 RESID 37 (P): CA 62.100 62.100 63.011 -0.911 RESID 37 (P): CB 31.400 31.400 32.316 -0.916 RESID 38 (A): N 122.800 122.800 125.516 -2.716 RESID 38 (A): HA 4.230 4.230 4.017 0.213 RESID 38 (A): C 179.100 179.100 178.300 0.800 RESID 38 (A): CA 53.200 53.200 52.706 0.494 RESID 38 (A): CB 18.100 18.100 19.137 -1.037 RESID 38 (A): H 8.380 8.380 8.208 0.172 RESID 39 (G): N 110.000 110.000 109.857 0.143 RESID 39 (G): C 173.800 173.800 173.865 -0.065 RESID 39 (G): CA 44.600 44.600 44.372 0.228 RESID 39 (G): H 8.880 8.880 8.364 0.516 RESID 40 (W): N 120.300 120.300 120.135 0.165 RESID 40 (W): C 174.800 174.800 176.199 -1.399 RESID 40 (W): CA 56.100 56.100 55.766 0.334 RESID 40 (W): CB 31.600 31.600 29.870 1.730 RESID 40 (W): H 7.810 7.810 6.854 0.956 RESID 41 (R): N 117.800 117.800 120.577 -2.777 RESID 41 (R): C 174.700 174.700 174.693 0.007 RESID 41 (R): CA 54.000 54.000 54.062 -0.062 RESID 41 (R): CB 32.900 32.900 32.911 -0.011 RESID 41 (R): H 9.260 9.260 8.906 0.354 RESID 42 (V): N 122.400 122.400 125.774 -3.374 RESID 42 (V): HA 4.090 4.090 3.944 0.146 RESID 42 (V): C 177.900 177.900 174.457 3.443 RESID 42 (V): CA 63.300 63.300 62.756 0.544 RESID 42 (V): CB 32.200 32.200 32.507 -0.306 RESID 42 (V): H 8.790 8.790 8.735 0.055 RESID 43 (V): N 119.100 119.100 126.941 -7.841 RESID 43 (V): HA 4.790 4.790 4.396 0.394 RESID 43 (V): C 174.700 174.700 174.867 -0.167 RESID 43 (V): CA 60.600 60.600 62.268 -1.668 RESID 43 (V): CB 33.700 33.700 33.514 0.186 RESID 43 (V): H 9.140 9.140 8.679 0.461 RESID 44 (H): N 119.200 119.200 117.348 1.852 RESID 44 (H): HA 4.550 4.550 4.776 -0.226 RESID 44 (H): C 173.400 173.400 174.073 -0.673 RESID 44 (H): CA 57.400 57.400 55.544 1.856 RESID 44 (H): CB 32.700 32.700 33.851 -1.151 RESID 44 (H): H 7.720 7.720 7.905 -0.185 RESID 45 (G): N 111.800 111.800 112.467 -0.667 RESID 45 (G): C 174.600 174.600 173.311 1.289 RESID 45 (G): CA 42.100 42.100 44.130 -2.030 RESID 45 (G): H 7.680 7.680 8.109 -0.429 RESID 46 (E): N 121.400 121.400 118.481 2.919 RESID 46 (E): HA 4.190 4.190 4.135 0.055 RESID 46 (E): C 175.200 175.200 175.272 -0.072 RESID 46 (E): CA 57.000 57.000 56.449 0.551 RESID 46 (E): CB 30.400 30.400 29.772 0.628 RESID 46 (E): H 8.680 8.680 8.128 0.552 RESID 47 (A): N 126.700 126.700 125.885 0.815 RESID 47 (A): HA 4.800 4.800 4.575 0.225 RESID 47 (A): C 174.900 174.900 175.917 -1.017 RESID 47 (A): CA 51.000 51.000 51.551 -0.551 RESID 47 (A): CB 22.000 22.000 21.304 0.696 RESID 47 (A): H 9.430 9.430 8.117 1.313 RESID 48 (D): N 117.400 117.400 119.106 -1.706 RESID 48 (D): C 175.800 175.800 177.853 -2.053 RESID 48 (D): CA 53.800 53.800 52.839 0.961 RESID 48 (D): CB 40.900 40.900 42.651 -1.751 RESID 48 (D): H 8.560 8.560 8.543 0.017 RESID 49 (R): N 121.500 121.500 121.411 0.089 RESID 49 (R): HA 3.360 3.360 3.810 -0.450 RESID 49 (R): C 179.000 179.000 177.956 1.044 RESID 49 (R): CA 60.900 60.900 59.382 1.518 RESID 49 (R): H 9.310 9.310 8.776 0.534 RESID 50 (A): N 119.000 119.000 120.384 -1.384 RESID 50 (A): HA 4.070 4.070 3.996 0.074 RESID 50 (A): C 180.500 180.500 179.073 1.427 RESID 50 (A): CA 55.200 55.200 55.084 0.116 RESID 50 (A): CB 17.700 17.700 18.173 -0.473 RESID 50 (A): H 8.620 8.620 8.276 0.344 RESID 51 (A): N 121.700 121.700 121.089 0.611 RESID 51 (A): HA 4.330 4.330 4.066 0.264 RESID 51 (A): C 182.300 182.300 179.284 3.016 RESID 51 (A): CA 54.600 54.600 54.691 -0.092 RESID 51 (A): CB 18.800 18.800 18.004 0.796 RESID 51 (A): H 8.340 8.340 7.776 0.564 RESID 52 (C): N 117.900 117.900 118.752 -0.852 RESID 52 (C): HA 4.140 4.140 3.733 0.407 RESID 52 (C): C 176.800 176.800 176.614 0.186 RESID 52 (C): CA 64.500 64.500 62.069 2.431 RESID 52 (C): CB 27.100 27.100 25.977 1.123 RESID 52 (C): H 8.300 8.300 7.923 0.377 RESID 53 (L): N 120.600 120.600 119.645 0.955 RESID 53 (L): HA 4.170 4.170 3.804 0.366 RESID 53 (L): C 179.900 179.900 179.138 0.762 RESID 53 (L): CA 58.100 58.100 58.096 0.004 RESID 53 (L): CB 40.500 40.500 41.430 -0.930 RESID 53 (L): H 8.780 8.780 8.162 0.618 RESID 54 (E): N 120.600 120.600 118.852 1.748 RESID 54 (E): HA 4.120 4.120 3.969 0.151 RESID 54 (E): C 178.300 178.300 179.200 -0.900 RESID 54 (E): CA 59.300 59.300 59.080 0.220 RESID 54 (E): CB 29.400 29.400 28.964 0.436 RESID 54 (E): H 8.350 8.350 8.256 0.094 RESID 55 (Y): N 120.800 120.800 121.033 -0.233 RESID 55 (Y): HA 4.150 4.150 3.967 0.183 RESID 55 (Y): CA 61.700 61.700 61.543 0.157 RESID 55 (Y): CB 37.600 37.600 38.059 -0.459 RESID 55 (Y): H 7.890 7.890 7.986 -0.096 RESID 56 (I): C 176.700 176.700 177.912 -1.212 RESID 56 (I): CB 38.200 38.200 37.556 0.644 RESID 57 (E): N 119.400 119.400 119.130 0.270 RESID 57 (E): HA 4.030 4.030 4.007 0.023 RESID 57 (E): C 177.700 177.700 178.552 -0.852 RESID 57 (E): CA 58.500 58.500 58.811 -0.311 RESID 57 (E): CB 28.900 28.900 29.742 -0.843 RESID 57 (E): H 8.290 8.290 8.143 0.147 RESID 58 (E): N 115.000 115.000 119.172 -4.172 RESID 58 (E): HA 3.880 3.880 4.076 -0.196 RESID 58 (E): C 177.600 177.600 176.192 1.408 RESID 58 (E): CA 57.700 57.700 57.182 0.518 RESID 58 (E): CB 29.400 29.400 29.499 -0.099 RESID 58 (E): H 7.780 7.780 7.656 0.124 RESID 59 (H): N 113.700 113.700 116.242 -2.542 RESID 59 (H): CA 58.400 58.400 56.464 1.936 RESID 59 (H): CB 28.000 28.000 28.073 -0.073 RESID 59 (H): H 7.420 7.420 7.315 0.105 RESID 63 (I): CB 38.600 38.600 38.478 0.122 RESID 68 (L): CA 55.700 55.700 54.279 1.421 RESID 68 (L): CB 42.100 42.100 44.438 -2.338 RESID 69 (R): N 121.100 121.100 116.326 4.774 RESID 69 (R): H 8.550 8.550 8.883 -0.333 RESID 70 (D): C 176.000 176.000 175.318 0.682 RESID 70 (D): CA 55.600 55.600 53.905 1.695 RESID 70 (D): CB 41.000 41.000 39.728 1.272 RESID 71 (K): N 121.200 121.200 120.753 0.447 RESID 71 (K): HA 4.220 4.220 4.346 -0.126 RESID 71 (K): C 177.500 177.500 176.067 1.433 RESID 71 (K): CA 57.100 57.100 56.611 0.489 RESID 71 (K): CB 32.600 32.600 33.316 -0.716 RESID 71 (K): H 8.260 8.260 8.206 0.054 RESID 72 (L): N 121.600 121.600 124.025 -2.425 RESID 72 (L): CA 55.300 55.300 53.668 1.632 RESID 72 (L): CB 42.100 42.100 40.947 1.153 RESID 72 (L): H 8.330 8.330 8.521 -0.191 RESID 73 (A): N 123.900 123.900 124.512 -0.612 RESID 73 (A): HA 4.410 4.410 4.600 -0.190 RESID 73 (A): C 177.900 177.900 177.176 0.724 RESID 73 (A): CA 52.500 52.500 51.973 0.527 RESID 73 (A): CB 18.800 18.800 19.120 -0.321 RESID 73 (A): H 8.250 8.250 7.710 0.540 RESID 74 (T): N 112.000 112.000 120.512 -8.512 RESID 74 (T): HA 4.400 4.400 4.473 -0.073 RESID 74 (T): C 175.200 175.200 173.950 1.250 RESID 74 (T): CA 61.700 61.700 62.413 -0.713 RESID 74 (T): CB 69.700 69.700 69.533 0.167 RESID 74 (T): H 8.160 8.160 8.236 -0.076 RESID 75 (G): N 110.600 110.600 111.185 -0.585 RESID 75 (G): C 174.100 174.100 173.248 0.852 RESID 75 (G): CA 45.400 45.400 45.643 -0.243 RESID 75 (G): H 8.540 8.540 8.301 0.239 RESID 76 (R): N 120.100 120.100 122.897 -2.797 RESID 76 (R): HA 4.370 4.370 4.154 0.216 RESID 76 (R): C 176.600 176.600 175.034 1.566 RESID 76 (R): CA 56.000 56.000 56.563 -0.563 RESID 76 (R): CB 30.400 30.400 31.436 -1.036 RESID 76 (R): H 8.340 8.340 8.607 -0.267 RESID 77 (G): N 109.400 109.400 114.024 -4.624 RESID 77 (G): C 173.800 173.800 173.516 0.284 RESID 77 (G): CA 44.900 44.900 45.133 -0.233 RESID 77 (G): H 8.560 8.560 8.045 0.515 RESID 78 (F): N 119.200 119.200 121.156 -1.956 RESID 78 (F): C 175.500 175.500 176.952 -1.452 RESID 78 (F): CA 57.800 57.800 58.905 -1.105 RESID 78 (F): CB 39.300 39.300 39.483 -0.184 RESID 78 (F): H 8.270 8.270 8.081 0.189 RESID 79 (D): N 121.400 121.400 118.026 3.374 RESID 79 (D): HA 4.630 4.630 4.702 -0.072 RESID 79 (D): C 175.000 175.000 176.122 -1.122 RESID 79 (D): CA 54.300 54.300 54.980 -0.680 RESID 79 (D): CB 40.700 40.700 41.787 -1.087 RESID 79 (D): H 8.540 8.540 8.462 0.078 N HA C CA CB H RESID 3 (G): -2.261 ----- 1.176 0.647 ----- 0.467 RESID 4 (S): -2.603 -0.248 -0.622 1.842 -1.074 0.211 RESID 5 (M): ----- -0.130 0.252 4.854 -0.098 ----- RESID 6 (S): 6.842 -0.193 -0.365 0.877 -0.294 0.637 RESID 7 (I): -4.320 0.544 ----- -1.331 2.857 0.127 RESID 8 (N): -1.336 ----- ----- -4.373 1.354 0.780 RESID 13 (D): ----- 0.124 -0.395 -0.230 0.109 ----- RESID 14 (N): -0.540 ----- -0.509 -0.410 0.120 0.626 RESID 15 (G): -2.172 ----- -1.766 -0.228 ----- -0.050 RESID 16 (S): -1.639 0.260 -0.199 -0.817 -0.455 -0.264 RESID 17 (F): 3.131 ----- ----- -1.724 5.891 1.488 RESID 18 (F): 0.431 0.688 3.312 0.092 2.661 2.924 RESID 19 (V): -3.887 ----- 0.853 0.340 -3.454 -0.478 RESID 20 (L): -2.339 0.957 2.156 -1.727 ----- 0.076 RESID 21 (V): -7.947 0.552 0.092 0.378 ----- -0.031 RESID 22 (N): -5.118 ----- 1.314 -2.939 ----- -1.325 RESID 23 (D): -3.567 -0.015 0.068 -1.258 -1.146 -0.961 RESID 24 (E): 0.229 0.138 -0.934 -0.921 0.364 -1.076 RESID 25 (E): -1.471 -0.151 0.599 0.221 -1.610 0.254 RESID 26 (Q): -1.243 0.249 ----- -1.774 1.283 -0.406 RESID 27 (H): ----- 0.505 -0.291 -0.014 ----- ----- RESID 28 (S): -7.075 ----- 0.719 0.415 ----- -0.255 RESID 29 (L): 7.400 0.186 ----- 1.248 ----- 0.705 RESID 31 (P): ----- 0.904 -0.104 -0.814 1.132 ----- RESID 32 (A): -4.986 0.560 0.145 0.242 0.039 0.136 RESID 33 (F): -4.675 -0.046 -0.662 -0.783 -1.646 -0.701 RESID 34 (A): 3.323 -0.002 1.758 -0.976 -0.850 -0.715 RESID 35 (D): 4.378 -0.239 0.957 0.543 -1.339 0.587 RESID 36 (V): 1.457 ----- ----- 1.669 0.474 0.354 RESID 37 (P): ----- -0.163 -0.681 -0.911 -0.916 ----- RESID 38 (A): -2.716 0.213 0.800 0.494 -1.037 0.172 RESID 39 (G): 0.143 ----- -0.065 0.228 ----- 0.516 RESID 40 (W): 0.165 ----- -1.399 0.334 1.730 0.956 RESID 41 (R): -2.777 ----- 0.007 -0.062 -0.011 0.354 RESID 42 (V): -3.374 0.146 3.443 0.544 -0.306 0.055 RESID 43 (V): -7.841 0.394 -0.167 -1.668 0.186 0.461 RESID 44 (H): 1.852 -0.226 -0.673 1.856 -1.151 -0.185 RESID 45 (G): -0.667 ----- 1.289 -2.030 ----- -0.429 RESID 46 (E): 2.919 0.055 -0.072 0.551 0.628 0.552 RESID 47 (A): 0.815 0.225 -1.017 -0.551 0.696 1.313 RESID 48 (D): -1.706 ----- -2.053 0.961 -1.751 0.017 RESID 49 (R): 0.089 -0.450 1.044 1.518 ----- 0.534 RESID 50 (A): -1.384 0.074 1.427 0.116 -0.473 0.344 RESID 51 (A): 0.611 0.264 3.016 -0.092 0.796 0.564 RESID 52 (C): -0.852 0.407 0.186 2.431 1.123 0.377 RESID 53 (L): 0.955 0.366 0.762 0.004 -0.930 0.618 RESID 54 (E): 1.748 0.151 -0.900 0.220 0.436 0.094 RESID 55 (Y): -0.233 0.183 ----- 0.157 -0.459 -0.096 RESID 56 (I): ----- ----- -1.212 ----- 0.644 ----- RESID 57 (E): 0.270 0.023 -0.852 -0.311 -0.843 0.147 RESID 58 (E): -4.172 -0.196 1.408 0.518 -0.099 0.124 RESID 59 (H): -2.542 ----- ----- 1.936 -0.073 0.105 RESID 63 (I): ----- ----- ----- ----- 0.122 ----- RESID 68 (L): ----- ----- ----- 1.421 -2.338 ----- RESID 69 (R): 4.774 ----- ----- ----- ----- -0.333 RESID 70 (D): ----- ----- 0.682 1.695 1.272 ----- RESID 71 (K): 0.447 -0.126 1.433 0.489 -0.716 0.054 RESID 72 (L): -2.425 ----- ----- 1.632 1.153 -0.191 RESID 73 (A): -0.612 -0.190 0.724 0.527 -0.321 0.540 RESID 74 (T): -8.512 -0.073 1.250 -0.713 0.167 -0.076 RESID 75 (G): -0.585 ----- 0.852 -0.243 ----- 0.239 RESID 76 (R): -2.797 0.216 1.566 -0.563 -1.036 -0.267 RESID 77 (G): -4.624 ----- 0.284 -0.233 ----- 0.515 RESID 78 (F): -1.956 ----- -1.452 -1.105 -0.184 0.189 RESID 79 (D): 3.374 -0.072 -1.122 -0.680 -1.087 0.078 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 56 Average Difference: 1.100 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 51 Average Difference: -0.097 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 53 Average Difference: -0.303 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.781 ppm Count: 63 Average Difference: 0.123 +/- 1.791 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 52 Average Difference: -0.009 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 56 Average Difference: -0.187 +/- 0.646 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.211 -8.711 RESID 2 (P): CB 32.200 32.200 30.474 1.726 RESID 3 (G): N 109.800 109.800 112.456 -2.656 RESID 3 (G): C 174.100 174.100 173.251 0.849 RESID 3 (G): CA 45.100 45.100 44.837 0.263 RESID 3 (G): H 8.800 8.800 8.478 0.322 RESID 4 (S): N 115.200 115.200 116.130 -0.930 RESID 4 (S): HA 4.510 4.510 4.838 -0.328 RESID 4 (S): C 174.400 174.400 174.876 -0.476 RESID 4 (S): CA 58.200 58.200 55.119 3.081 RESID 4 (S): CB 63.500 63.500 65.080 -1.580 RESID 4 (S): H 8.280 8.280 8.079 0.201 RESID 5 (M): HA 4.200 4.200 4.675 -0.475 RESID 5 (M): C 175.800 175.800 176.043 -0.243 RESID 5 (M): CA 61.900 61.900 55.014 6.886 RESID 5 (M): CB 32.900 32.900 32.644 0.256 RESID 6 (S): N 119.700 119.700 113.242 6.458 RESID 6 (S): HA 4.550 4.550 4.731 -0.181 RESID 6 (S): C 174.100 174.100 174.132 -0.032 RESID 6 (S): CA 57.700 57.700 56.575 1.125 RESID 6 (S): CB 63.500 63.500 65.299 -1.799 RESID 6 (S): H 8.530 8.530 7.643 0.887 RESID 7 (I): N 122.400 122.400 119.084 3.316 RESID 7 (I): HA 4.240 4.240 3.952 0.288 RESID 7 (I): CA 60.500 60.500 62.537 -2.037 RESID 7 (I): CB 38.800 38.800 37.892 0.908 RESID 7 (I): H 8.360 8.360 8.265 0.095 RESID 8 (N): N 123.600 123.600 119.528 4.072 RESID 8 (N): CA 51.000 51.000 52.774 -1.774 RESID 8 (N): CB 38.800 38.800 37.801 0.999 RESID 8 (N): H 8.700 8.700 8.086 0.614 RESID 13 (D): HA 4.620 4.620 4.518 0.102 RESID 13 (D): C 176.800 176.800 176.860 -0.060 RESID 13 (D): CA 55.700 55.700 56.489 -0.789 RESID 13 (D): CB 40.900 40.900 40.292 0.608 RESID 14 (N): N 117.700 117.700 117.541 0.159 RESID 14 (N): C 175.600 175.600 175.251 0.349 RESID 14 (N): CA 53.300 53.300 53.643 -0.343 RESID 14 (N): CB 39.100 39.100 39.612 -0.512 RESID 14 (N): H 8.720 8.720 7.827 0.893 RESID 15 (G): N 107.500 107.500 110.207 -2.707 RESID 15 (G): C 172.600 172.600 173.903 -1.303 RESID 15 (G): CA 45.100 45.100 44.331 0.769 RESID 15 (G): H 8.160 8.160 7.771 0.389 RESID 16 (S): N 114.000 114.000 122.086 -8.086 RESID 16 (S): HA 4.710 4.710 4.367 0.343 RESID 16 (S): C 174.100 174.100 174.469 -0.369 RESID 16 (S): CA 57.300 57.300 58.221 -0.921 RESID 16 (S): CB 64.200 64.200 63.902 0.298 RESID 16 (S): H 7.780 7.780 8.226 -0.446 RESID 17 (F): N 123.000 123.000 126.350 -3.350 RESID 17 (F): CA 57.700 57.700 58.106 -0.406 RESID 17 (F): CB 46.000 46.000 38.753 7.247 RESID 17 (F): H 9.570 9.570 7.807 1.763 RESID 18 (F): N 114.900 114.900 125.045 -10.145 RESID 18 (F): HA 5.760 5.760 5.083 0.677 RESID 18 (F): C 177.000 177.000 173.300 3.700 RESID 18 (F): CA 55.400 55.400 55.091 0.309 RESID 18 (F): CB 44.200 44.200 41.909 2.291 RESID 18 (F): H 9.680 9.680 7.267 2.413 RESID 19 (V): N 117.000 117.000 117.503 -0.503 RESID 19 (V): C 175.000 175.000 173.562 1.438 RESID 19 (V): CA 62.400 62.400 61.294 1.107 RESID 19 (V): CB 33.000 33.000 34.642 -1.641 RESID 19 (V): H 8.720 8.720 9.017 -0.297 RESID 20 (L): N 126.400 126.400 125.875 0.525 RESID 20 (L): HA 5.870 5.870 4.906 0.964 RESID 20 (L): C 176.800 176.800 174.717 2.083 RESID 20 (L): CA 52.000 52.000 53.361 -1.361 RESID 20 (L): H 9.490 9.490 8.905 0.585 RESID 21 (V): N 114.200 114.200 126.373 -12.173 RESID 21 (V): HA 5.740 5.740 4.929 0.811 RESID 21 (V): C 174.600 174.600 175.341 -0.741 RESID 21 (V): CA 59.100 59.100 60.890 -1.790 RESID 21 (V): H 9.210 9.210 9.149 0.061 RESID 22 (N): N 121.000 121.000 126.317 -5.317 RESID 22 (N): C 177.500 177.500 175.816 1.684 RESID 22 (N): CA 49.600 49.600 53.084 -3.484 RESID 22 (N): H 7.390 7.390 8.672 -1.282 RESID 23 (D): N 117.600 117.600 120.925 -3.325 RESID 23 (D): HA 4.500 4.500 4.404 0.096 RESID 23 (D): C 176.500 176.500 176.738 -0.238 RESID 23 (D): CA 56.100 56.100 57.277 -1.177 RESID 23 (D): CB 39.700 39.700 41.074 -1.373 RESID 23 (D): H 8.380 8.380 8.876 -0.496 RESID 24 (E): N 117.900 117.900 117.885 0.015 RESID 24 (E): HA 4.440 4.440 4.379 0.061 RESID 24 (E): C 175.100 175.100 175.178 -0.078 RESID 24 (E): CA 55.400 55.400 56.130 -0.730 RESID 24 (E): CB 29.100 29.100 28.756 0.344 RESID 24 (E): H 7.300 7.300 8.205 -0.905 RESID 25 (E): N 113.000 113.000 114.468 -1.468 RESID 25 (E): HA 3.830 3.830 3.921 -0.091 RESID 25 (E): C 175.900 175.900 175.072 0.828 RESID 25 (E): CA 57.700 57.700 57.321 0.380 RESID 25 (E): CB 26.500 26.500 27.592 -1.092 RESID 25 (E): H 8.120 8.120 7.945 0.175 RESID 26 (Q): N 117.100 117.100 118.933 -1.833 RESID 26 (Q): HA 4.370 4.370 4.036 0.334 RESID 26 (Q): CA 54.600 54.600 56.379 -1.779 RESID 26 (Q): CB 29.400 29.400 29.371 0.029 RESID 26 (Q): H 7.770 7.770 7.502 0.268 RESID 27 (H): HA 6.120 6.120 4.950 1.170 RESID 27 (H): C 174.100 174.100 174.979 -0.879 RESID 27 (H): CA 53.900 53.900 55.594 -1.694 RESID 28 (S): N 111.900 111.900 119.044 -7.144 RESID 28 (S): C 173.200 173.200 172.480 0.720 RESID 28 (S): CA 57.700 57.700 57.672 0.028 RESID 28 (S): H 8.830 8.830 9.153 -0.323 RESID 29 (L): N 126.000 126.000 119.191 6.809 RESID 29 (L): HA 5.310 5.310 4.986 0.324 RESID 29 (L): CA 55.200 55.200 53.802 1.398 RESID 29 (L): H 8.840 8.840 8.129 0.711 RESID 31 (P): HA 5.070 5.070 4.261 0.809 RESID 31 (P): C 176.300 176.300 176.442 -0.142 RESID 31 (P): CA 62.000 62.000 62.759 -0.759 RESID 31 (P): CB 32.000 32.000 31.052 0.948 RESID 32 (A): N 121.500 121.500 127.041 -5.541 RESID 32 (A): HA 3.860 3.860 3.708 0.152 RESID 32 (A): C 177.600 177.600 177.956 -0.356 RESID 32 (A): CA 53.500 53.500 53.583 -0.083 RESID 32 (A): CB 17.600 17.600 18.034 -0.434 RESID 32 (A): H 7.940 7.940 8.083 -0.143 RESID 33 (F): N 111.800 111.800 117.262 -5.462 RESID 33 (F): HA 4.540 4.540 4.514 0.026 RESID 33 (F): C 174.700 174.700 175.417 -0.717 RESID 33 (F): CA 56.400 56.400 58.078 -1.678 RESID 33 (F): CB 37.500 37.500 39.059 -1.560 RESID 33 (F): H 6.970 6.970 7.960 -0.990 RESID 34 (A): N 125.700 125.700 122.228 3.472 RESID 34 (A): HA 4.630 4.630 4.628 0.002 RESID 34 (A): C 177.700 177.700 175.748 1.952 RESID 34 (A): CA 50.300 50.300 51.451 -1.151 RESID 34 (A): CB 20.200 20.200 21.141 -0.941 RESID 34 (A): H 7.080 7.080 7.776 -0.696 RESID 35 (D): N 124.700 124.700 120.558 4.142 RESID 35 (D): HA 4.500 4.500 4.725 -0.225 RESID 35 (D): C 176.400 176.400 176.410 -0.010 RESID 35 (D): CA 55.000 55.000 54.060 0.940 RESID 35 (D): CB 40.100 40.100 41.558 -1.458 RESID 35 (D): H 8.960 8.960 8.392 0.568 RESID 36 (V): N 125.800 125.800 124.357 1.443 RESID 36 (V): CA 61.300 61.300 60.928 0.372 RESID 36 (V): CB 32.100 32.100 31.784 0.316 RESID 36 (V): H 8.700 8.700 8.249 0.451 RESID 37 (P): HA 4.270 4.270 4.333 -0.063 RESID 37 (P): C 175.600 175.600 175.822 -0.222 RESID 37 (P): CA 62.100 62.100 62.813 -0.714 RESID 37 (P): CB 31.400 31.400 32.237 -0.837 RESID 38 (A): N 122.800 122.800 125.913 -3.113 RESID 38 (A): HA 4.230 4.230 4.013 0.217 RESID 38 (A): C 179.100 179.100 178.357 0.743 RESID 38 (A): CA 53.200 53.200 52.733 0.467 RESID 38 (A): CB 18.100 18.100 19.212 -1.112 RESID 38 (A): H 8.380 8.380 7.953 0.427 RESID 39 (G): N 110.000 110.000 111.192 -1.192 RESID 39 (G): C 173.800 173.800 174.381 -0.581 RESID 39 (G): CA 44.600 44.600 44.982 -0.382 RESID 39 (G): H 8.880 8.880 8.373 0.507 RESID 40 (W): N 120.300 120.300 120.172 0.128 RESID 40 (W): C 174.800 174.800 175.641 -0.841 RESID 40 (W): CA 56.100 56.100 56.034 0.066 RESID 40 (W): CB 31.600 31.600 30.330 1.270 RESID 40 (W): H 7.810 7.810 6.944 0.866 RESID 41 (R): N 117.800 117.800 120.682 -2.882 RESID 41 (R): C 174.700 174.700 174.233 0.467 RESID 41 (R): CA 54.000 54.000 55.358 -1.357 RESID 41 (R): CB 32.900 32.900 34.015 -1.115 RESID 41 (R): H 9.260 9.260 8.990 0.270 RESID 42 (V): N 122.400 122.400 126.889 -4.489 RESID 42 (V): HA 4.090 4.090 3.935 0.155 RESID 42 (V): C 177.900 177.900 175.588 2.312 RESID 42 (V): CA 63.300 63.300 63.351 -0.051 RESID 42 (V): CB 32.200 32.200 31.984 0.216 RESID 42 (V): H 8.790 8.790 8.568 0.222 RESID 43 (V): N 119.100 119.100 127.636 -8.536 RESID 43 (V): HA 4.790 4.790 4.158 0.632 RESID 43 (V): C 174.700 174.700 174.966 -0.266 RESID 43 (V): CA 60.600 60.600 62.469 -1.869 RESID 43 (V): CB 33.700 33.700 32.829 0.871 RESID 43 (V): H 9.140 9.140 8.521 0.619 RESID 44 (H): N 119.200 119.200 117.099 2.101 RESID 44 (H): HA 4.550 4.550 4.657 -0.107 RESID 44 (H): C 173.400 173.400 173.984 -0.584 RESID 44 (H): CA 57.400 57.400 55.179 2.221 RESID 44 (H): CB 32.700 32.700 33.118 -0.418 RESID 44 (H): H 7.720 7.720 7.696 0.024 RESID 45 (G): N 111.800 111.800 111.729 0.071 RESID 45 (G): C 174.600 174.600 174.228 0.372 RESID 45 (G): CA 42.100 42.100 44.426 -2.326 RESID 45 (G): H 7.680 7.680 8.180 -0.500 RESID 46 (E): N 121.400 121.400 119.142 2.258 RESID 46 (E): HA 4.190 4.190 4.146 0.044 RESID 46 (E): C 175.200 175.200 175.716 -0.516 RESID 46 (E): CA 57.000 57.000 58.109 -1.109 RESID 46 (E): CB 30.400 30.400 29.902 0.498 RESID 46 (E): H 8.680 8.680 8.761 -0.081 RESID 47 (A): N 126.700 126.700 127.848 -1.148 RESID 47 (A): HA 4.800 4.800 4.495 0.305 RESID 47 (A): C 174.900 174.900 175.654 -0.754 RESID 47 (A): CA 51.000 51.000 51.354 -0.354 RESID 47 (A): CB 22.000 22.000 21.301 0.699 RESID 47 (A): H 9.430 9.430 7.991 1.439 RESID 48 (D): N 117.400 117.400 119.344 -1.944 RESID 48 (D): C 175.800 175.800 177.564 -1.764 RESID 48 (D): CA 53.800 53.800 53.130 0.670 RESID 48 (D): CB 40.900 40.900 42.583 -1.683 RESID 48 (D): H 8.560 8.560 8.341 0.219 RESID 49 (R): N 121.500 121.500 120.840 0.660 RESID 49 (R): HA 3.360 3.360 4.029 -0.669 RESID 49 (R): C 179.000 179.000 177.908 1.092 RESID 49 (R): CA 60.900 60.900 59.019 1.881 RESID 49 (R): H 9.310 9.310 8.727 0.583 RESID 50 (A): N 119.000 119.000 121.054 -2.054 RESID 50 (A): HA 4.070 4.070 4.096 -0.026 RESID 50 (A): C 180.500 180.500 179.439 1.061 RESID 50 (A): CA 55.200 55.200 54.962 0.239 RESID 50 (A): CB 17.700 17.700 18.067 -0.367 RESID 50 (A): H 8.620 8.620 8.393 0.227 RESID 51 (A): N 121.700 121.700 120.415 1.285 RESID 51 (A): HA 4.330 4.330 4.323 0.007 RESID 51 (A): C 182.300 182.300 179.457 2.843 RESID 51 (A): CA 54.600 54.600 54.306 0.294 RESID 51 (A): CB 18.800 18.800 18.311 0.488 RESID 51 (A): H 8.340 8.340 7.843 0.497 RESID 52 (C): N 117.900 117.900 118.772 -0.872 RESID 52 (C): HA 4.140 4.140 4.466 -0.326 RESID 52 (C): C 176.800 176.800 177.428 -0.628 RESID 52 (C): CA 64.500 64.500 64.434 0.066 RESID 52 (C): CB 27.100 27.100 27.232 -0.132 RESID 52 (C): H 8.300 8.300 8.104 0.196 RESID 53 (L): N 120.600 120.600 118.051 2.549 RESID 53 (L): HA 4.170 4.170 4.074 0.096 RESID 53 (L): C 179.900 179.900 179.239 0.661 RESID 53 (L): CA 58.100 58.100 57.326 0.774 RESID 53 (L): CB 40.500 40.500 41.345 -0.845 RESID 53 (L): H 8.780 8.780 8.628 0.152 RESID 54 (E): N 120.600 120.600 120.383 0.217 RESID 54 (E): HA 4.120 4.120 3.900 0.220 RESID 54 (E): C 178.300 178.300 178.056 0.244 RESID 54 (E): CA 59.300 59.300 59.273 0.027 RESID 54 (E): CB 29.400 29.400 29.547 -0.148 RESID 54 (E): H 8.350 8.350 7.696 0.654 RESID 55 (Y): N 120.800 120.800 120.477 0.323 RESID 55 (Y): HA 4.150 4.150 3.642 0.508 RESID 55 (Y): CA 61.700 61.700 61.133 0.567 RESID 55 (Y): CB 37.600 37.600 38.362 -0.762 RESID 55 (Y): H 7.890 7.890 8.260 -0.370 RESID 56 (I): C 176.700 176.700 177.392 -0.692 RESID 56 (I): CB 38.200 38.200 37.829 0.371 RESID 57 (E): N 119.400 119.400 119.245 0.155 RESID 57 (E): HA 4.030 4.030 4.010 0.020 RESID 57 (E): C 177.700 177.700 178.190 -0.490 RESID 57 (E): CA 58.500 58.500 58.760 -0.260 RESID 57 (E): CB 28.900 28.900 29.433 -0.533 RESID 57 (E): H 8.290 8.290 7.492 0.798 RESID 58 (E): N 115.000 115.000 117.315 -2.315 RESID 58 (E): HA 3.880 3.880 4.159 -0.279 RESID 58 (E): C 177.600 177.600 175.774 1.826 RESID 58 (E): CA 57.700 57.700 56.641 1.059 RESID 58 (E): CB 29.400 29.400 29.343 0.057 RESID 58 (E): H 7.780 7.780 7.938 -0.158 RESID 59 (H): N 113.700 113.700 115.711 -2.011 RESID 59 (H): CA 58.400 58.400 56.696 1.704 RESID 59 (H): CB 28.000 28.000 27.622 0.378 RESID 59 (H): H 7.420 7.420 7.570 -0.150 RESID 63 (I): CB 38.600 38.600 39.755 -1.155 RESID 68 (L): CA 55.700 55.700 55.807 -0.107 RESID 68 (L): CB 42.100 42.100 42.583 -0.483 RESID 69 (R): N 121.100 121.100 116.583 4.517 RESID 69 (R): H 8.550 8.550 7.909 0.641 RESID 70 (D): C 176.000 176.000 176.791 -0.791 RESID 70 (D): CA 55.600 55.600 54.679 0.921 RESID 70 (D): CB 41.000 41.000 41.345 -0.345 RESID 71 (K): N 121.200 121.200 124.362 -3.162 RESID 71 (K): HA 4.220 4.220 4.151 0.069 RESID 71 (K): C 177.500 177.500 176.505 0.995 RESID 71 (K): CA 57.100 57.100 56.976 0.124 RESID 71 (K): CB 32.600 32.600 30.949 1.651 RESID 71 (K): H 8.260 8.260 8.616 -0.356 RESID 72 (L): N 121.600 121.600 120.520 1.080 RESID 72 (L): CA 55.300 55.300 55.540 -0.240 RESID 72 (L): CB 42.100 42.100 40.751 1.349 RESID 72 (L): H 8.330 8.330 8.545 -0.215 RESID 73 (A): N 123.900 123.900 121.492 2.408 RESID 73 (A): HA 4.410 4.410 4.674 -0.264 RESID 73 (A): C 177.900 177.900 175.231 2.669 RESID 73 (A): CA 52.500 52.500 51.917 0.583 RESID 73 (A): CB 18.800 18.800 21.569 -2.769 RESID 73 (A): H 8.250 8.250 7.413 0.837 RESID 74 (T): N 112.000 112.000 114.452 -2.452 RESID 74 (T): HA 4.400 4.400 4.728 -0.328 RESID 74 (T): C 175.200 175.200 174.592 0.608 RESID 74 (T): CA 61.700 61.700 61.803 -0.103 RESID 74 (T): CB 69.700 69.700 70.497 -0.797 RESID 74 (T): H 8.160 8.160 8.049 0.111 RESID 75 (G): N 110.600 110.600 113.807 -3.207 RESID 75 (G): C 174.100 174.100 173.452 0.648 RESID 75 (G): CA 45.400 45.400 44.787 0.613 RESID 75 (G): H 8.540 8.540 9.183 -0.643 RESID 76 (R): N 120.100 120.100 122.319 -2.219 RESID 76 (R): HA 4.370 4.370 4.205 0.165 RESID 76 (R): C 176.600 176.600 176.283 0.317 RESID 76 (R): CA 56.000 56.000 56.315 -0.315 RESID 76 (R): CB 30.400 30.400 29.762 0.638 RESID 76 (R): H 8.340 8.340 7.891 0.449 RESID 77 (G): N 109.400 109.400 116.180 -6.780 RESID 77 (G): C 173.800 173.800 173.110 0.690 RESID 77 (G): CA 44.900 44.900 44.924 -0.024 RESID 77 (G): H 8.560 8.560 8.500 0.060 RESID 78 (F): N 119.200 119.200 119.990 -0.790 RESID 78 (F): C 175.500 175.500 175.182 0.318 RESID 78 (F): CA 57.800 57.800 56.740 1.060 RESID 78 (F): CB 39.300 39.300 41.183 -1.883 RESID 78 (F): H 8.270 8.270 7.047 1.223 RESID 79 (D): N 121.400 121.400 120.422 0.978 RESID 79 (D): HA 4.630 4.630 4.494 0.136 RESID 79 (D): C 175.000 175.000 177.128 -2.128 RESID 79 (D): CA 54.300 54.300 54.319 -0.019 RESID 79 (D): CB 40.700 40.700 41.085 -0.385 RESID 79 (D): H 8.540 8.540 8.679 -0.139 N HA C CA CB H RESID 3 (G): -2.656 ----- 0.849 0.263 ----- 0.322 RESID 4 (S): -0.930 -0.328 -0.476 3.081 -1.580 0.201 RESID 5 (M): ----- -0.475 -0.243 6.886 0.256 ----- RESID 6 (S): 6.458 -0.181 -0.032 1.125 -1.799 0.887 RESID 7 (I): 3.316 0.288 ----- -2.037 0.908 0.095 RESID 8 (N): 4.072 ----- ----- -1.774 0.999 0.614 RESID 13 (D): ----- 0.102 -0.060 -0.789 0.608 ----- RESID 14 (N): 0.159 ----- 0.349 -0.343 -0.512 0.893 RESID 15 (G): -2.707 ----- -1.303 0.769 ----- 0.389 RESID 16 (S): -8.086 0.343 -0.369 -0.921 0.298 -0.446 RESID 17 (F): -3.350 ----- ----- -0.406 7.247 1.763 RESID 18 (F): -10.145 0.677 3.700 0.309 2.291 2.413 RESID 19 (V): -0.503 ----- 1.438 1.107 -1.641 -0.297 RESID 20 (L): 0.525 0.964 2.083 -1.361 ----- 0.585 RESID 21 (V): -12.173 0.811 -0.741 -1.790 ----- 0.061 RESID 22 (N): -5.317 ----- 1.684 -3.484 ----- -1.282 RESID 23 (D): -3.325 0.096 -0.238 -1.177 -1.373 -0.496 RESID 24 (E): 0.015 0.061 -0.078 -0.730 0.344 -0.905 RESID 25 (E): -1.468 -0.091 0.828 0.380 -1.092 0.175 RESID 26 (Q): -1.833 0.334 ----- -1.779 0.029 0.268 RESID 27 (H): ----- 1.170 -0.879 -1.694 ----- ----- RESID 28 (S): -7.144 ----- 0.720 0.028 ----- -0.323 RESID 29 (L): 6.809 0.324 ----- 1.398 ----- 0.711 RESID 31 (P): ----- 0.809 -0.142 -0.759 0.948 ----- RESID 32 (A): -5.541 0.152 -0.356 -0.083 -0.434 -0.143 RESID 33 (F): -5.462 0.026 -0.717 -1.678 -1.560 -0.990 RESID 34 (A): 3.472 0.002 1.952 -1.151 -0.941 -0.696 RESID 35 (D): 4.142 -0.225 -0.010 0.940 -1.458 0.568 RESID 36 (V): 1.443 ----- ----- 0.372 0.316 0.451 RESID 37 (P): ----- -0.063 -0.222 -0.714 -0.837 ----- RESID 38 (A): -3.113 0.217 0.743 0.467 -1.112 0.427 RESID 39 (G): -1.192 ----- -0.581 -0.382 ----- 0.507 RESID 40 (W): 0.128 ----- -0.841 0.066 1.270 0.866 RESID 41 (R): -2.882 ----- 0.467 -1.357 -1.115 0.270 RESID 42 (V): -4.489 0.155 2.312 -0.051 0.216 0.222 RESID 43 (V): -8.536 0.632 -0.266 -1.869 0.871 0.619 RESID 44 (H): 2.101 -0.107 -0.584 2.221 -0.418 0.024 RESID 45 (G): 0.071 ----- 0.372 -2.326 ----- -0.500 RESID 46 (E): 2.258 0.044 -0.516 -1.109 0.498 -0.081 RESID 47 (A): -1.148 0.305 -0.754 -0.354 0.699 1.439 RESID 48 (D): -1.944 ----- -1.764 0.670 -1.683 0.219 RESID 49 (R): 0.660 -0.669 1.092 1.881 ----- 0.583 RESID 50 (A): -2.054 -0.026 1.061 0.239 -0.367 0.227 RESID 51 (A): 1.285 0.007 2.843 0.294 0.488 0.497 RESID 52 (C): -0.872 -0.326 -0.628 0.066 -0.132 0.196 RESID 53 (L): 2.549 0.096 0.661 0.774 -0.845 0.152 RESID 54 (E): 0.217 0.220 0.244 0.027 -0.148 0.654 RESID 55 (Y): 0.323 0.508 ----- 0.567 -0.762 -0.370 RESID 56 (I): ----- ----- -0.692 ----- 0.371 ----- RESID 57 (E): 0.155 0.020 -0.490 -0.260 -0.533 0.798 RESID 58 (E): -2.315 -0.279 1.826 1.059 0.057 -0.158 RESID 59 (H): -2.011 ----- ----- 1.704 0.378 -0.150 RESID 63 (I): ----- ----- ----- ----- -1.155 ----- RESID 68 (L): ----- ----- ----- -0.107 -0.483 ----- RESID 69 (R): 4.517 ----- ----- ----- ----- 0.641 RESID 70 (D): ----- ----- -0.791 0.921 -0.345 ----- RESID 71 (K): -3.162 0.069 0.995 0.124 1.651 -0.356 RESID 72 (L): 1.080 ----- ----- -0.240 1.349 -0.215 RESID 73 (A): 2.408 -0.264 2.669 0.583 -2.769 0.837 RESID 74 (T): -2.452 -0.328 0.608 -0.103 -0.797 0.111 RESID 75 (G): -3.207 ----- 0.648 0.613 ----- -0.643 RESID 76 (R): -2.219 0.165 0.317 -0.315 0.638 0.449 RESID 77 (G): -6.780 ----- 0.690 -0.024 ----- 0.060 RESID 78 (F): -0.790 ----- 0.318 1.060 -1.883 1.223 RESID 79 (D): 0.978 0.136 -2.128 -0.019 -0.385 -0.139 DATA CS_STAT_INFO N RMS: 4.016 ppm Count: 56 Average Difference: 1.262 +/- 3.847 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 51 Average Difference: -0.078 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 53 Average Difference: -0.294 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.817 ppm Count: 63 Average Difference: 0.157 +/- 1.825 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 52 Average Difference: 0.071 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 56 Average Difference: -0.236 +/- 0.655 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.587 -9.088 RESID 2 (P): CB 32.200 32.200 32.282 -0.082 RESID 3 (G): N 109.800 109.800 112.115 -2.315 RESID 3 (G): C 174.100 174.100 174.239 -0.139 RESID 3 (G): CA 45.100 45.100 44.316 0.784 RESID 3 (G): H 8.800 8.800 8.525 0.275 RESID 4 (S): N 115.200 115.200 115.694 -0.494 RESID 4 (S): HA 4.510 4.510 4.538 -0.028 RESID 4 (S): C 174.400 174.400 175.086 -0.686 RESID 4 (S): CA 58.200 58.200 57.206 0.994 RESID 4 (S): CB 63.500 63.500 64.745 -1.245 RESID 4 (S): H 8.280 8.280 7.528 0.752 RESID 5 (M): HA 4.200 4.200 4.195 0.005 RESID 5 (M): C 175.800 175.800 175.656 0.144 RESID 5 (M): CA 61.900 61.900 58.314 3.586 RESID 5 (M): CB 32.900 32.900 32.873 0.027 RESID 6 (S): N 119.700 119.700 109.640 10.060 RESID 6 (S): HA 4.550 4.550 4.603 -0.053 RESID 6 (S): C 174.100 174.100 173.417 0.683 RESID 6 (S): CA 57.700 57.700 57.498 0.202 RESID 6 (S): CB 63.500 63.500 65.799 -2.299 RESID 6 (S): H 8.530 8.530 7.898 0.632 RESID 7 (I): N 122.400 122.400 124.371 -1.971 RESID 7 (I): HA 4.240 4.240 4.204 0.036 RESID 7 (I): CA 60.500 60.500 60.311 0.189 RESID 7 (I): CB 38.800 38.800 34.994 3.806 RESID 7 (I): H 8.360 8.360 8.434 -0.074 RESID 8 (N): N 123.600 123.600 125.407 -1.807 RESID 8 (N): CA 51.000 51.000 51.071 -0.071 RESID 8 (N): CB 38.800 38.800 38.947 -0.147 RESID 8 (N): H 8.700 8.700 7.661 1.039 RESID 13 (D): HA 4.620 4.620 4.501 0.119 RESID 13 (D): C 176.800 176.800 176.791 0.009 RESID 13 (D): CA 55.700 55.700 56.361 -0.661 RESID 13 (D): CB 40.900 40.900 40.658 0.242 RESID 14 (N): N 117.700 117.700 116.085 1.615 RESID 14 (N): C 175.600 175.600 175.894 -0.294 RESID 14 (N): CA 53.300 53.300 52.492 0.808 RESID 14 (N): CB 39.100 39.100 38.123 0.977 RESID 14 (N): H 8.720 8.720 8.033 0.687 RESID 15 (G): N 107.500 107.500 109.250 -1.750 RESID 15 (G): C 172.600 172.600 174.619 -2.019 RESID 15 (G): CA 45.100 45.100 45.702 -0.602 RESID 15 (G): H 8.160 8.160 8.110 0.050 RESID 16 (S): N 114.000 114.000 122.028 -8.028 RESID 16 (S): HA 4.710 4.710 4.470 0.240 RESID 16 (S): C 174.100 174.100 172.662 1.438 RESID 16 (S): CA 57.300 57.300 58.586 -1.286 RESID 16 (S): CB 64.200 64.200 61.791 2.409 RESID 16 (S): H 7.780 7.780 8.169 -0.389 RESID 17 (F): N 123.000 123.000 121.552 1.448 RESID 17 (F): CA 57.700 57.700 58.373 -0.673 RESID 17 (F): CB 46.000 46.000 43.653 2.347 RESID 17 (F): H 9.570 9.570 8.082 1.488 RESID 18 (F): N 114.900 114.900 119.113 -4.213 RESID 18 (F): HA 5.760 5.760 5.385 0.375 RESID 18 (F): C 177.000 177.000 172.825 4.175 RESID 18 (F): CA 55.400 55.400 56.367 -0.967 RESID 18 (F): CB 44.200 44.200 42.294 1.906 RESID 18 (F): H 9.680 9.680 8.238 1.442 RESID 19 (V): N 117.000 117.000 122.259 -5.259 RESID 19 (V): C 175.000 175.000 173.479 1.521 RESID 19 (V): CA 62.400 62.400 62.120 0.280 RESID 19 (V): CB 33.000 33.000 35.567 -2.567 RESID 19 (V): H 8.720 8.720 9.042 -0.322 RESID 20 (L): N 126.400 126.400 129.132 -2.732 RESID 20 (L): HA 5.870 5.870 4.461 1.409 RESID 20 (L): C 176.800 176.800 174.317 2.483 RESID 20 (L): CA 52.000 52.000 53.595 -1.595 RESID 20 (L): H 9.490 9.490 9.011 0.479 RESID 21 (V): N 114.200 114.200 127.905 -13.705 RESID 21 (V): HA 5.740 5.740 5.050 0.690 RESID 21 (V): C 174.600 174.600 175.003 -0.403 RESID 21 (V): CA 59.100 59.100 60.371 -1.271 RESID 21 (V): H 9.210 9.210 9.024 0.186 RESID 22 (N): N 121.000 121.000 125.548 -4.548 RESID 22 (N): C 177.500 177.500 175.566 1.934 RESID 22 (N): CA 49.600 49.600 52.537 -2.937 RESID 22 (N): H 7.390 7.390 8.724 -1.334 RESID 23 (D): N 117.600 117.600 121.980 -4.380 RESID 23 (D): HA 4.500 4.500 4.466 0.034 RESID 23 (D): C 176.500 176.500 176.387 0.113 RESID 23 (D): CA 56.100 56.100 56.536 -0.436 RESID 23 (D): CB 39.700 39.700 41.175 -1.475 RESID 23 (D): H 8.380 8.380 9.185 -0.805 RESID 24 (E): N 117.900 117.900 117.443 0.457 RESID 24 (E): HA 4.440 4.440 4.272 0.168 RESID 24 (E): C 175.100 175.100 176.052 -0.952 RESID 24 (E): CA 55.400 55.400 56.549 -1.149 RESID 24 (E): CB 29.100 29.100 28.864 0.236 RESID 24 (E): H 7.300 7.300 8.319 -1.019 RESID 25 (E): N 113.000 113.000 114.111 -1.111 RESID 25 (E): HA 3.830 3.830 4.006 -0.176 RESID 25 (E): C 175.900 175.900 175.237 0.663 RESID 25 (E): CA 57.700 57.700 57.531 0.169 RESID 25 (E): CB 26.500 26.500 27.783 -1.283 RESID 25 (E): H 8.120 8.120 8.078 0.042 RESID 26 (Q): N 117.100 117.100 118.616 -1.516 RESID 26 (Q): HA 4.370 4.370 4.099 0.271 RESID 26 (Q): CA 54.600 54.600 56.208 -1.608 RESID 26 (Q): CB 29.400 29.400 28.569 0.831 RESID 26 (Q): H 7.770 7.770 8.152 -0.382 RESID 27 (H): HA 6.120 6.120 5.271 0.849 RESID 27 (H): C 174.100 174.100 173.636 0.464 RESID 27 (H): CA 53.900 53.900 53.684 0.216 RESID 28 (S): N 111.900 111.900 118.198 -6.298 RESID 28 (S): C 173.200 173.200 172.813 0.387 RESID 28 (S): CA 57.700 57.700 57.018 0.682 RESID 28 (S): H 8.830 8.830 8.610 0.220 RESID 29 (L): N 126.000 126.000 119.443 6.557 RESID 29 (L): HA 5.310 5.310 4.223 1.087 RESID 29 (L): CA 55.200 55.200 54.642 0.558 RESID 29 (L): H 8.840 8.840 8.246 0.594 RESID 31 (P): HA 5.070 5.070 4.492 0.578 RESID 31 (P): C 176.300 176.300 176.227 0.073 RESID 31 (P): CA 62.000 62.000 62.608 -0.608 RESID 31 (P): CB 32.000 32.000 30.553 1.447 RESID 32 (A): N 121.500 121.500 125.395 -3.895 RESID 32 (A): HA 3.860 3.860 2.830 1.030 RESID 32 (A): C 177.600 177.600 177.032 0.568 RESID 32 (A): CA 53.500 53.500 52.452 1.048 RESID 32 (A): CB 17.600 17.600 18.015 -0.415 RESID 32 (A): H 7.940 7.940 7.444 0.496 RESID 33 (F): N 111.800 111.800 116.177 -4.377 RESID 33 (F): HA 4.540 4.540 4.354 0.186 RESID 33 (F): C 174.700 174.700 175.290 -0.590 RESID 33 (F): CA 56.400 56.400 58.241 -1.841 RESID 33 (F): CB 37.500 37.500 38.801 -1.301 RESID 33 (F): H 6.970 6.970 7.723 -0.753 RESID 34 (A): N 125.700 125.700 121.914 3.786 RESID 34 (A): HA 4.630 4.630 4.597 0.033 RESID 34 (A): C 177.700 177.700 175.059 2.641 RESID 34 (A): CA 50.300 50.300 51.392 -1.092 RESID 34 (A): CB 20.200 20.200 21.300 -1.100 RESID 34 (A): H 7.080 7.080 7.411 -0.331 RESID 35 (D): N 124.700 124.700 119.305 5.395 RESID 35 (D): HA 4.500 4.500 4.817 -0.317 RESID 35 (D): C 176.400 176.400 176.498 -0.098 RESID 35 (D): CA 55.000 55.000 53.636 1.364 RESID 35 (D): CB 40.100 40.100 42.154 -2.054 RESID 35 (D): H 8.960 8.960 8.426 0.534 RESID 36 (V): N 125.800 125.800 125.022 0.778 RESID 36 (V): CA 61.300 61.300 61.371 -0.071 RESID 36 (V): CB 32.100 32.100 31.572 0.528 RESID 36 (V): H 8.700 8.700 8.318 0.382 RESID 37 (P): HA 4.270 4.270 4.335 -0.065 RESID 37 (P): C 175.600 175.600 175.974 -0.374 RESID 37 (P): CA 62.100 62.100 62.968 -0.868 RESID 37 (P): CB 31.400 31.400 32.353 -0.953 RESID 38 (A): N 122.800 122.800 125.982 -3.182 RESID 38 (A): HA 4.230 4.230 4.008 0.222 RESID 38 (A): C 179.100 179.100 178.061 1.039 RESID 38 (A): CA 53.200 53.200 53.511 -0.312 RESID 38 (A): CB 18.100 18.100 18.604 -0.504 RESID 38 (A): H 8.380 8.380 8.259 0.121 RESID 39 (G): N 110.000 110.000 111.823 -1.823 RESID 39 (G): C 173.800 173.800 174.183 -0.383 RESID 39 (G): CA 44.600 44.600 44.355 0.245 RESID 39 (G): H 8.880 8.880 8.278 0.602 RESID 40 (W): N 120.300 120.300 120.976 -0.676 RESID 40 (W): C 174.800 174.800 175.694 -0.894 RESID 40 (W): CA 56.100 56.100 55.914 0.186 RESID 40 (W): CB 31.600 31.600 30.306 1.294 RESID 40 (W): H 7.810 7.810 7.324 0.486 RESID 41 (R): N 117.800 117.800 120.636 -2.836 RESID 41 (R): C 174.700 174.700 174.552 0.148 RESID 41 (R): CA 54.000 54.000 54.262 -0.262 RESID 41 (R): CB 32.900 32.900 32.534 0.366 RESID 41 (R): H 9.260 9.260 9.083 0.177 RESID 42 (V): N 122.400 122.400 124.989 -2.589 RESID 42 (V): HA 4.090 4.090 4.004 0.086 RESID 42 (V): C 177.900 177.900 176.023 1.877 RESID 42 (V): CA 63.300 63.300 62.736 0.564 RESID 42 (V): CB 32.200 32.200 31.418 0.782 RESID 42 (V): H 8.790 8.790 8.552 0.238 RESID 43 (V): N 119.100 119.100 127.357 -8.257 RESID 43 (V): HA 4.790 4.790 3.922 0.868 RESID 43 (V): C 174.700 174.700 174.704 -0.004 RESID 43 (V): CA 60.600 60.600 62.902 -2.302 RESID 43 (V): CB 33.700 33.700 32.968 0.732 RESID 43 (V): H 9.140 9.140 8.524 0.616 RESID 44 (H): N 119.200 119.200 116.680 2.520 RESID 44 (H): HA 4.550 4.550 4.827 -0.277 RESID 44 (H): C 173.400 173.400 174.691 -1.291 RESID 44 (H): CA 57.400 57.400 54.456 2.944 RESID 44 (H): CB 32.700 32.700 32.308 0.392 RESID 44 (H): H 7.720 7.720 7.487 0.233 RESID 45 (G): N 111.800 111.800 111.744 0.056 RESID 45 (G): C 174.600 174.600 174.468 0.132 RESID 45 (G): CA 42.100 42.100 45.213 -3.113 RESID 45 (G): H 7.680 7.680 8.804 -1.124 RESID 46 (E): N 121.400 121.400 120.184 1.216 RESID 46 (E): HA 4.190 4.190 4.461 -0.271 RESID 46 (E): C 175.200 175.200 175.930 -0.730 RESID 46 (E): CA 57.000 57.000 57.792 -0.792 RESID 46 (E): CB 30.400 30.400 30.322 0.078 RESID 46 (E): H 8.680 8.680 8.814 -0.134 RESID 47 (A): N 126.700 126.700 128.135 -1.435 RESID 47 (A): HA 4.800 4.800 4.556 0.244 RESID 47 (A): C 174.900 174.900 176.064 -1.164 RESID 47 (A): CA 51.000 51.000 50.948 0.052 RESID 47 (A): CB 22.000 22.000 20.674 1.326 RESID 47 (A): H 9.430 9.430 7.866 1.564 RESID 48 (D): N 117.400 117.400 119.699 -2.299 RESID 48 (D): C 175.800 175.800 177.534 -1.734 RESID 48 (D): CA 53.800 53.800 54.727 -0.927 RESID 48 (D): CB 40.900 40.900 41.503 -0.603 RESID 48 (D): H 8.560 8.560 8.278 0.282 RESID 49 (R): N 121.500 121.500 123.036 -1.536 RESID 49 (R): HA 3.360 3.360 3.797 -0.437 RESID 49 (R): C 179.000 179.000 178.192 0.808 RESID 49 (R): CA 60.900 60.900 59.779 1.121 RESID 49 (R): H 9.310 9.310 8.713 0.597 RESID 50 (A): N 119.000 119.000 119.745 -0.745 RESID 50 (A): HA 4.070 4.070 4.167 -0.097 RESID 50 (A): C 180.500 180.500 179.431 1.069 RESID 50 (A): CA 55.200 55.200 54.703 0.497 RESID 50 (A): CB 17.700 17.700 18.028 -0.328 RESID 50 (A): H 8.620 8.620 8.542 0.078 RESID 51 (A): N 121.700 121.700 120.856 0.844 RESID 51 (A): HA 4.330 4.330 4.077 0.253 RESID 51 (A): C 182.300 182.300 179.414 2.886 RESID 51 (A): CA 54.600 54.600 54.744 -0.144 RESID 51 (A): CB 18.800 18.800 18.542 0.258 RESID 51 (A): H 8.340 8.340 7.921 0.419 RESID 52 (C): N 117.900 117.900 115.792 2.108 RESID 52 (C): HA 4.140 4.140 4.409 -0.269 RESID 52 (C): C 176.800 176.800 176.889 -0.089 RESID 52 (C): CA 64.500 64.500 61.982 2.518 RESID 52 (C): CB 27.100 27.100 27.818 -0.718 RESID 52 (C): H 8.300 8.300 8.242 0.058 RESID 53 (L): N 120.600 120.600 121.269 -0.669 RESID 53 (L): HA 4.170 4.170 4.043 0.127 RESID 53 (L): C 179.900 179.900 179.271 0.629 RESID 53 (L): CA 58.100 58.100 57.508 0.592 RESID 53 (L): CB 40.500 40.500 41.546 -1.046 RESID 53 (L): H 8.780 8.780 8.355 0.425 RESID 54 (E): N 120.600 120.600 119.330 1.270 RESID 54 (E): HA 4.120 4.120 4.101 0.019 RESID 54 (E): C 178.300 178.300 178.247 0.053 RESID 54 (E): CA 59.300 59.300 58.472 0.828 RESID 54 (E): CB 29.400 29.400 29.158 0.242 RESID 54 (E): H 8.350 8.350 8.038 0.312 RESID 55 (Y): N 120.800 120.800 122.112 -1.312 RESID 55 (Y): HA 4.150 4.150 4.248 -0.098 RESID 55 (Y): CA 61.700 61.700 60.939 0.761 RESID 55 (Y): CB 37.600 37.600 38.168 -0.568 RESID 55 (Y): H 7.890 7.890 7.954 -0.064 RESID 56 (I): C 176.700 176.700 177.423 -0.723 RESID 56 (I): CB 38.200 38.200 37.843 0.357 RESID 57 (E): N 119.400 119.400 118.784 0.616 RESID 57 (E): HA 4.030 4.030 4.023 0.007 RESID 57 (E): C 177.700 177.700 178.230 -0.530 RESID 57 (E): CA 58.500 58.500 58.642 -0.142 RESID 57 (E): CB 28.900 28.900 29.634 -0.735 RESID 57 (E): H 8.290 8.290 7.656 0.634 RESID 58 (E): N 115.000 115.000 119.410 -4.410 RESID 58 (E): HA 3.880 3.880 4.037 -0.157 RESID 58 (E): C 177.600 177.600 176.890 0.710 RESID 58 (E): CA 57.700 57.700 57.464 0.236 RESID 58 (E): CB 29.400 29.400 29.671 -0.271 RESID 58 (E): H 7.780 7.780 7.909 -0.129 RESID 59 (H): N 113.700 113.700 115.422 -1.722 RESID 59 (H): CA 58.400 58.400 56.824 1.576 RESID 59 (H): CB 28.000 28.000 28.795 -0.795 RESID 59 (H): H 7.420 7.420 7.853 -0.433 RESID 63 (I): CB 38.600 38.600 38.209 0.391 RESID 68 (L): CA 55.700 55.700 54.257 1.443 RESID 68 (L): CB 42.100 42.100 42.861 -0.762 RESID 69 (R): N 121.100 121.100 120.496 0.604 RESID 69 (R): H 8.550 8.550 8.503 0.047 RESID 70 (D): C 176.000 176.000 176.366 -0.366 RESID 70 (D): CA 55.600 55.600 53.682 1.918 RESID 70 (D): CB 41.000 41.000 41.594 -0.594 RESID 71 (K): N 121.200 121.200 118.953 2.247 RESID 71 (K): HA 4.220 4.220 4.289 -0.069 RESID 71 (K): C 177.500 177.500 177.338 0.162 RESID 71 (K): CA 57.100 57.100 57.000 0.100 RESID 71 (K): CB 32.600 32.600 32.731 -0.131 RESID 71 (K): H 8.260 8.260 8.299 -0.039 RESID 72 (L): N 121.600 121.600 120.481 1.119 RESID 72 (L): CA 55.300 55.300 56.024 -0.724 RESID 72 (L): CB 42.100 42.100 42.986 -0.886 RESID 72 (L): H 8.330 8.330 8.109 0.221 RESID 73 (A): N 123.900 123.900 118.777 5.123 RESID 73 (A): HA 4.410 4.410 4.032 0.378 RESID 73 (A): C 177.900 177.900 176.900 1.000 RESID 73 (A): CA 52.500 52.500 53.210 -0.710 RESID 73 (A): CB 18.800 18.800 17.097 1.703 RESID 73 (A): H 8.250 8.250 8.388 -0.138 RESID 74 (T): N 112.000 112.000 114.897 -2.897 RESID 74 (T): HA 4.400 4.400 4.301 0.099 RESID 74 (T): C 175.200 175.200 174.465 0.735 RESID 74 (T): CA 61.700 61.700 63.373 -1.673 RESID 74 (T): CB 69.700 69.700 68.127 1.572 RESID 74 (T): H 8.160 8.160 8.155 0.005 RESID 75 (G): N 110.600 110.600 114.974 -4.374 RESID 75 (G): C 174.100 174.100 173.017 1.083 RESID 75 (G): CA 45.400 45.400 45.444 -0.043 RESID 75 (G): H 8.540 8.540 8.139 0.401 RESID 76 (R): N 120.100 120.100 122.720 -2.620 RESID 76 (R): HA 4.370 4.370 4.901 -0.531 RESID 76 (R): C 176.600 176.600 175.880 0.720 RESID 76 (R): CA 56.000 56.000 55.745 0.255 RESID 76 (R): CB 30.400 30.400 32.286 -1.886 RESID 76 (R): H 8.340 8.340 8.926 -0.586 RESID 77 (G): N 109.400 109.400 111.567 -2.167 RESID 77 (G): C 173.800 173.800 173.223 0.577 RESID 77 (G): CA 44.900 44.900 44.545 0.355 RESID 77 (G): H 8.560 8.560 8.717 -0.157 RESID 78 (F): N 119.200 119.200 117.306 1.894 RESID 78 (F): C 175.500 175.500 173.750 1.750 RESID 78 (F): CA 57.800 57.800 56.682 1.118 RESID 78 (F): CB 39.300 39.300 41.496 -2.196 RESID 78 (F): H 8.270 8.270 8.554 -0.284 RESID 79 (D): N 121.400 121.400 121.540 -0.140 RESID 79 (D): HA 4.630 4.630 4.880 -0.250 RESID 79 (D): C 175.000 175.000 174.411 0.589 RESID 79 (D): CA 54.300 54.300 53.842 0.458 RESID 79 (D): CB 40.700 40.700 43.050 -2.350 RESID 79 (D): H 8.540 8.540 9.104 -0.564 N HA C CA CB H RESID 3 (G): -2.315 ----- -0.139 0.784 ----- 0.275 RESID 4 (S): -0.494 -0.028 -0.686 0.994 -1.245 0.752 RESID 5 (M): ----- 0.005 0.144 3.586 0.027 ----- RESID 6 (S): 10.060 -0.053 0.683 0.202 -2.299 0.632 RESID 7 (I): -1.971 0.036 ----- 0.189 3.806 -0.074 RESID 8 (N): -1.807 ----- ----- -0.071 -0.147 1.039 RESID 13 (D): ----- 0.119 0.009 -0.661 0.242 ----- RESID 14 (N): 1.615 ----- -0.294 0.808 0.977 0.687 RESID 15 (G): -1.750 ----- -2.019 -0.602 ----- 0.050 RESID 16 (S): -8.028 0.240 1.438 -1.286 2.409 -0.389 RESID 17 (F): 1.448 ----- ----- -0.673 2.347 1.488 RESID 18 (F): -4.213 0.375 4.175 -0.967 1.906 1.442 RESID 19 (V): -5.259 ----- 1.521 0.280 -2.567 -0.322 RESID 20 (L): -2.732 1.409 2.483 -1.595 ----- 0.479 RESID 21 (V): -13.705 0.690 -0.403 -1.271 ----- 0.186 RESID 22 (N): -4.548 ----- 1.934 -2.937 ----- -1.334 RESID 23 (D): -4.380 0.034 0.113 -0.436 -1.475 -0.805 RESID 24 (E): 0.457 0.168 -0.952 -1.149 0.236 -1.019 RESID 25 (E): -1.111 -0.176 0.663 0.169 -1.283 0.042 RESID 26 (Q): -1.516 0.271 ----- -1.608 0.831 -0.382 RESID 27 (H): ----- 0.849 0.464 0.216 ----- ----- RESID 28 (S): -6.298 ----- 0.387 0.682 ----- 0.220 RESID 29 (L): 6.557 1.087 ----- 0.558 ----- 0.594 RESID 31 (P): ----- 0.578 0.073 -0.608 1.447 ----- RESID 32 (A): -3.895 1.030 0.568 1.048 -0.415 0.496 RESID 33 (F): -4.377 0.186 -0.590 -1.841 -1.301 -0.753 RESID 34 (A): 3.786 0.033 2.641 -1.092 -1.100 -0.331 RESID 35 (D): 5.395 -0.317 -0.098 1.364 -2.054 0.534 RESID 36 (V): 0.778 ----- ----- -0.071 0.528 0.382 RESID 37 (P): ----- -0.065 -0.374 -0.868 -0.953 ----- RESID 38 (A): -3.182 0.222 1.039 -0.312 -0.504 0.121 RESID 39 (G): -1.823 ----- -0.383 0.245 ----- 0.602 RESID 40 (W): -0.676 ----- -0.894 0.186 1.294 0.486 RESID 41 (R): -2.836 ----- 0.148 -0.262 0.366 0.177 RESID 42 (V): -2.589 0.086 1.877 0.564 0.782 0.238 RESID 43 (V): -8.257 0.868 -0.004 -2.302 0.732 0.616 RESID 44 (H): 2.520 -0.277 -1.291 2.944 0.392 0.233 RESID 45 (G): 0.056 ----- 0.132 -3.113 ----- -1.124 RESID 46 (E): 1.216 -0.271 -0.730 -0.792 0.078 -0.134 RESID 47 (A): -1.435 0.244 -1.164 0.052 1.326 1.564 RESID 48 (D): -2.299 ----- -1.734 -0.927 -0.603 0.282 RESID 49 (R): -1.536 -0.437 0.808 1.121 ----- 0.597 RESID 50 (A): -0.745 -0.097 1.069 0.497 -0.328 0.078 RESID 51 (A): 0.844 0.253 2.886 -0.144 0.258 0.419 RESID 52 (C): 2.108 -0.269 -0.089 2.518 -0.718 0.058 RESID 53 (L): -0.669 0.127 0.629 0.592 -1.046 0.425 RESID 54 (E): 1.270 0.019 0.053 0.828 0.242 0.312 RESID 55 (Y): -1.312 -0.098 ----- 0.761 -0.568 -0.064 RESID 56 (I): ----- ----- -0.723 ----- 0.357 ----- RESID 57 (E): 0.616 0.007 -0.530 -0.142 -0.735 0.634 RESID 58 (E): -4.410 -0.157 0.710 0.236 -0.271 -0.129 RESID 59 (H): -1.722 ----- ----- 1.576 -0.795 -0.433 RESID 63 (I): ----- ----- ----- ----- 0.391 ----- RESID 68 (L): ----- ----- ----- 1.443 -0.762 ----- RESID 69 (R): 0.604 ----- ----- ----- ----- 0.047 RESID 70 (D): ----- ----- -0.366 1.918 -0.594 ----- RESID 71 (K): 2.247 -0.069 0.162 0.100 -0.131 -0.039 RESID 72 (L): 1.119 ----- ----- -0.724 -0.886 0.221 RESID 73 (A): 5.123 0.378 1.000 -0.710 1.703 -0.138 RESID 74 (T): -2.897 0.099 0.735 -1.673 1.572 0.005 RESID 75 (G): -4.374 ----- 1.083 -0.043 ----- 0.401 RESID 76 (R): -2.620 -0.531 0.720 0.255 -1.886 -0.586 RESID 77 (G): -2.167 ----- 0.577 0.355 ----- -0.157 RESID 78 (F): 1.894 ----- 1.750 1.118 -2.196 -0.284 RESID 79 (D): -0.140 -0.250 0.589 0.458 -2.350 -0.564 DATA CS_STAT_INFO N RMS: 3.905 ppm Count: 56 Average Difference: 1.150 +/- 3.765 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 51 Average Difference: -0.070 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 53 Average Difference: -0.374 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 63 Average Difference: 0.148 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 52 Average Difference: 0.097 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 56 Average Difference: -0.138 +/- 0.589 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.049 -8.549 RESID 2 (P): CB 32.200 32.200 31.489 0.711 RESID 3 (G): N 109.800 109.800 110.025 -0.225 RESID 3 (G): C 174.100 174.100 173.598 0.502 RESID 3 (G): CA 45.100 45.100 44.232 0.868 RESID 3 (G): H 8.800 8.800 7.729 1.071 RESID 4 (S): N 115.200 115.200 120.140 -4.940 RESID 4 (S): HA 4.510 4.510 4.324 0.186 RESID 4 (S): C 174.400 174.400 175.157 -0.757 RESID 4 (S): CA 58.200 58.200 58.856 -0.656 RESID 4 (S): CB 63.500 63.500 64.227 -0.727 RESID 4 (S): H 8.280 8.280 8.438 -0.158 RESID 5 (M): HA 4.200 4.200 4.288 -0.088 RESID 5 (M): C 175.800 175.800 176.257 -0.457 RESID 5 (M): CA 61.900 61.900 57.264 4.636 RESID 5 (M): CB 32.900 32.900 32.623 0.278 RESID 6 (S): N 119.700 119.700 114.625 5.075 RESID 6 (S): HA 4.550 4.550 4.504 0.046 RESID 6 (S): C 174.100 174.100 174.464 -0.364 RESID 6 (S): CA 57.700 57.700 58.193 -0.492 RESID 6 (S): CB 63.500 63.500 63.499 0.001 RESID 6 (S): H 8.530 8.530 7.918 0.612 RESID 7 (I): N 122.400 122.400 121.690 0.710 RESID 7 (I): HA 4.240 4.240 4.020 0.220 RESID 7 (I): CA 60.500 60.500 61.158 -0.658 RESID 7 (I): CB 38.800 38.800 35.092 3.708 RESID 7 (I): H 8.360 8.360 8.376 -0.016 RESID 8 (N): N 123.600 123.600 127.799 -4.199 RESID 8 (N): CA 51.000 51.000 50.465 0.535 RESID 8 (N): CB 38.800 38.800 41.281 -2.481 RESID 8 (N): H 8.700 8.700 8.045 0.655 RESID 13 (D): HA 4.620 4.620 4.508 0.112 RESID 13 (D): C 176.800 176.800 176.877 -0.077 RESID 13 (D): CA 55.700 55.700 56.244 -0.544 RESID 13 (D): CB 40.900 40.900 40.928 -0.028 RESID 14 (N): N 117.700 117.700 117.676 0.024 RESID 14 (N): C 175.600 175.600 175.589 0.011 RESID 14 (N): CA 53.300 53.300 53.331 -0.031 RESID 14 (N): CB 39.100 39.100 37.512 1.588 RESID 14 (N): H 8.720 8.720 8.405 0.315 RESID 15 (G): N 107.500 107.500 108.345 -0.845 RESID 15 (G): C 172.600 172.600 174.199 -1.599 RESID 15 (G): CA 45.100 45.100 45.234 -0.134 RESID 15 (G): H 8.160 8.160 7.482 0.678 RESID 16 (S): N 114.000 114.000 121.029 -7.029 RESID 16 (S): HA 4.710 4.710 3.904 0.806 RESID 16 (S): C 174.100 174.100 174.792 -0.692 RESID 16 (S): CA 57.300 57.300 60.530 -3.230 RESID 16 (S): CB 64.200 64.200 63.304 0.896 RESID 16 (S): H 7.780 7.780 7.866 -0.086 RESID 17 (F): N 123.000 123.000 121.495 1.505 RESID 17 (F): CA 57.700 57.700 59.160 -1.460 RESID 17 (F): CB 46.000 46.000 39.688 6.311 RESID 17 (F): H 9.570 9.570 7.610 1.960 RESID 18 (F): N 114.900 114.900 115.106 -0.206 RESID 18 (F): HA 5.760 5.760 4.925 0.835 RESID 18 (F): C 177.000 177.000 173.809 3.191 RESID 18 (F): CA 55.400 55.400 55.289 0.111 RESID 18 (F): CB 44.200 44.200 40.928 3.272 RESID 18 (F): H 9.680 9.680 6.597 3.083 RESID 19 (V): N 117.000 117.000 117.536 -0.536 RESID 19 (V): C 175.000 175.000 173.624 1.376 RESID 19 (V): CA 62.400 62.400 60.881 1.519 RESID 19 (V): CB 33.000 33.000 34.669 -1.669 RESID 19 (V): H 8.720 8.720 9.068 -0.348 RESID 20 (L): N 126.400 126.400 127.636 -1.236 RESID 20 (L): HA 5.870 5.870 4.761 1.109 RESID 20 (L): C 176.800 176.800 174.735 2.065 RESID 20 (L): CA 52.000 52.000 53.496 -1.496 RESID 20 (L): H 9.490 9.490 9.308 0.182 RESID 21 (V): N 114.200 114.200 126.352 -12.152 RESID 21 (V): HA 5.740 5.740 5.047 0.693 RESID 21 (V): C 174.600 174.600 174.555 0.045 RESID 21 (V): CA 59.100 59.100 60.150 -1.050 RESID 21 (V): H 9.210 9.210 9.110 0.100 RESID 22 (N): N 121.000 121.000 125.571 -4.571 RESID 22 (N): C 177.500 177.500 176.123 1.377 RESID 22 (N): CA 49.600 49.600 52.456 -2.856 RESID 22 (N): H 7.390 7.390 8.647 -1.257 RESID 23 (D): N 117.600 117.600 125.519 -7.919 RESID 23 (D): HA 4.500 4.500 4.318 0.182 RESID 23 (D): C 176.500 176.500 177.372 -0.872 RESID 23 (D): CA 56.100 56.100 56.774 -0.674 RESID 23 (D): CB 39.700 39.700 41.158 -1.458 RESID 23 (D): H 8.380 8.380 8.437 -0.057 RESID 24 (E): N 117.900 117.900 118.622 -0.722 RESID 24 (E): HA 4.440 4.440 4.107 0.333 RESID 24 (E): C 175.100 175.100 176.147 -1.047 RESID 24 (E): CA 55.400 55.400 56.666 -1.266 RESID 24 (E): CB 29.100 29.100 29.385 -0.285 RESID 24 (E): H 7.300 7.300 7.859 -0.559 RESID 25 (E): N 113.000 113.000 114.748 -1.748 RESID 25 (E): HA 3.830 3.830 3.930 -0.100 RESID 25 (E): C 175.900 175.900 174.814 1.086 RESID 25 (E): CA 57.700 57.700 57.023 0.677 RESID 25 (E): CB 26.500 26.500 26.977 -0.477 RESID 25 (E): H 8.120 8.120 8.059 0.061 RESID 26 (Q): N 117.100 117.100 118.917 -1.817 RESID 26 (Q): HA 4.370 4.370 5.051 -0.681 RESID 26 (Q): CA 54.600 54.600 54.637 -0.037 RESID 26 (Q): CB 29.400 29.400 32.763 -3.363 RESID 26 (Q): H 7.770 7.770 7.559 0.211 RESID 27 (H): HA 6.120 6.120 5.862 0.258 RESID 27 (H): C 174.100 174.100 174.443 -0.343 RESID 27 (H): CA 53.900 53.900 53.916 -0.016 RESID 28 (S): N 111.900 111.900 116.993 -5.093 RESID 28 (S): C 173.200 173.200 172.794 0.406 RESID 28 (S): CA 57.700 57.700 57.288 0.412 RESID 28 (S): H 8.830 8.830 9.464 -0.634 RESID 29 (L): N 126.000 126.000 121.098 4.902 RESID 29 (L): HA 5.310 5.310 4.834 0.476 RESID 29 (L): CA 55.200 55.200 54.520 0.680 RESID 29 (L): H 8.840 8.840 8.329 0.511 RESID 31 (P): HA 5.070 5.070 4.151 0.919 RESID 31 (P): C 176.300 176.300 176.090 0.210 RESID 31 (P): CA 62.000 62.000 62.715 -0.715 RESID 31 (P): CB 32.000 32.000 30.710 1.290 RESID 32 (A): N 121.500 121.500 125.911 -4.411 RESID 32 (A): HA 3.860 3.860 3.035 0.825 RESID 32 (A): C 177.600 177.600 177.820 -0.220 RESID 32 (A): CA 53.500 53.500 53.305 0.195 RESID 32 (A): CB 17.600 17.600 17.787 -0.187 RESID 32 (A): H 7.940 7.940 7.582 0.358 RESID 33 (F): N 111.800 111.800 117.730 -5.930 RESID 33 (F): HA 4.540 4.540 4.475 0.065 RESID 33 (F): C 174.700 174.700 175.033 -0.333 RESID 33 (F): CA 56.400 56.400 57.804 -1.404 RESID 33 (F): CB 37.500 37.500 38.458 -0.958 RESID 33 (F): H 6.970 6.970 7.809 -0.839 RESID 34 (A): N 125.700 125.700 122.411 3.289 RESID 34 (A): HA 4.630 4.630 4.598 0.032 RESID 34 (A): C 177.700 177.700 174.968 2.732 RESID 34 (A): CA 50.300 50.300 51.586 -1.286 RESID 34 (A): CB 20.200 20.200 21.776 -1.576 RESID 34 (A): H 7.080 7.080 7.686 -0.606 RESID 35 (D): N 124.700 124.700 120.530 4.170 RESID 35 (D): HA 4.500 4.500 4.708 -0.208 RESID 35 (D): C 176.400 176.400 175.531 0.869 RESID 35 (D): CA 55.000 55.000 54.084 0.916 RESID 35 (D): CB 40.100 40.100 42.092 -1.992 RESID 35 (D): H 8.960 8.960 8.480 0.480 RESID 36 (V): N 125.800 125.800 125.437 0.363 RESID 36 (V): CA 61.300 61.300 59.304 1.996 RESID 36 (V): CB 32.100 32.100 32.782 -0.682 RESID 36 (V): H 8.700 8.700 8.103 0.597 RESID 37 (P): HA 4.270 4.270 4.510 -0.240 RESID 37 (P): C 175.600 175.600 175.981 -0.381 RESID 37 (P): CA 62.100 62.100 62.396 -0.296 RESID 37 (P): CB 31.400 31.400 32.286 -0.886 RESID 38 (A): N 122.800 122.800 121.887 0.913 RESID 38 (A): HA 4.230 4.230 4.200 0.030 RESID 38 (A): C 179.100 179.100 178.399 0.701 RESID 38 (A): CA 53.200 53.200 52.990 0.210 RESID 38 (A): CB 18.100 18.100 19.269 -1.169 RESID 38 (A): H 8.380 8.380 8.102 0.278 RESID 39 (G): N 110.000 110.000 109.138 0.862 RESID 39 (G): C 173.800 173.800 173.778 0.022 RESID 39 (G): CA 44.600 44.600 45.179 -0.579 RESID 39 (G): H 8.880 8.880 8.301 0.579 RESID 40 (W): N 120.300 120.300 122.704 -2.404 RESID 40 (W): C 174.800 174.800 175.496 -0.696 RESID 40 (W): CA 56.100 56.100 56.208 -0.108 RESID 40 (W): CB 31.600 31.600 29.062 2.538 RESID 40 (W): H 7.810 7.810 7.539 0.271 RESID 41 (R): N 117.800 117.800 124.756 -6.956 RESID 41 (R): C 174.700 174.700 175.050 -0.350 RESID 41 (R): CA 54.000 54.000 54.026 -0.026 RESID 41 (R): CB 32.900 32.900 32.142 0.758 RESID 41 (R): H 9.260 9.260 9.058 0.202 RESID 42 (V): N 122.400 122.400 126.746 -4.346 RESID 42 (V): HA 4.090 4.090 4.092 -0.002 RESID 42 (V): C 177.900 177.900 175.300 2.600 RESID 42 (V): CA 63.300 63.300 61.776 1.524 RESID 42 (V): CB 32.200 32.200 32.188 0.012 RESID 42 (V): H 8.790 8.790 8.592 0.198 RESID 43 (V): N 119.100 119.100 128.604 -9.504 RESID 43 (V): HA 4.790 4.790 4.089 0.701 RESID 43 (V): C 174.700 174.700 175.438 -0.738 RESID 43 (V): CA 60.600 60.600 64.001 -3.401 RESID 43 (V): CB 33.700 33.700 32.694 1.006 RESID 43 (V): H 9.140 9.140 8.589 0.551 RESID 44 (H): N 119.200 119.200 118.572 0.628 RESID 44 (H): HA 4.550 4.550 4.724 -0.174 RESID 44 (H): C 173.400 173.400 174.142 -0.742 RESID 44 (H): CA 57.400 57.400 55.123 2.277 RESID 44 (H): CB 32.700 32.700 32.912 -0.212 RESID 44 (H): H 7.720 7.720 7.389 0.331 RESID 45 (G): N 111.800 111.800 111.523 0.277 RESID 45 (G): C 174.600 174.600 173.400 1.200 RESID 45 (G): CA 42.100 42.100 43.869 -1.769 RESID 45 (G): H 7.680 7.680 8.120 -0.440 RESID 46 (E): N 121.400 121.400 117.792 3.608 RESID 46 (E): HA 4.190 4.190 3.472 0.718 RESID 46 (E): C 175.200 175.200 174.852 0.348 RESID 46 (E): CA 57.000 57.000 57.353 -0.353 RESID 46 (E): CB 30.400 30.400 29.106 1.294 RESID 46 (E): H 8.680 8.680 8.376 0.304 RESID 47 (A): N 126.700 126.700 127.309 -0.609 RESID 47 (A): HA 4.800 4.800 4.656 0.144 RESID 47 (A): C 174.900 174.900 176.164 -1.264 RESID 47 (A): CA 51.000 51.000 51.422 -0.422 RESID 47 (A): CB 22.000 22.000 21.371 0.629 RESID 47 (A): H 9.430 9.430 8.081 1.349 RESID 48 (D): N 117.400 117.400 119.203 -1.803 RESID 48 (D): C 175.800 175.800 176.975 -1.175 RESID 48 (D): CA 53.800 53.800 53.182 0.618 RESID 48 (D): CB 40.900 40.900 42.326 -1.426 RESID 48 (D): H 8.560 8.560 8.622 -0.062 RESID 49 (R): N 121.500 121.500 121.847 -0.347 RESID 49 (R): HA 3.360 3.360 3.906 -0.546 RESID 49 (R): C 179.000 179.000 178.019 0.981 RESID 49 (R): CA 60.900 60.900 59.244 1.656 RESID 49 (R): H 9.310 9.310 8.759 0.551 RESID 50 (A): N 119.000 119.000 121.558 -2.558 RESID 50 (A): HA 4.070 4.070 4.054 0.016 RESID 50 (A): C 180.500 180.500 179.267 1.233 RESID 50 (A): CA 55.200 55.200 54.815 0.385 RESID 50 (A): CB 17.700 17.700 18.047 -0.347 RESID 50 (A): H 8.620 8.620 8.478 0.142 RESID 51 (A): N 121.700 121.700 121.863 -0.163 RESID 51 (A): HA 4.330 4.330 4.252 0.078 RESID 51 (A): C 182.300 182.300 179.872 2.428 RESID 51 (A): CA 54.600 54.600 54.503 0.097 RESID 51 (A): CB 18.800 18.800 18.277 0.523 RESID 51 (A): H 8.340 8.340 8.381 -0.041 RESID 52 (C): N 117.900 117.900 116.272 1.628 RESID 52 (C): HA 4.140 4.140 3.851 0.289 RESID 52 (C): C 176.800 176.800 176.754 0.046 RESID 52 (C): CA 64.500 64.500 61.678 2.822 RESID 52 (C): CB 27.100 27.100 26.986 0.114 RESID 52 (C): H 8.300 8.300 7.905 0.395 RESID 53 (L): N 120.600 120.600 121.597 -0.997 RESID 53 (L): HA 4.170 4.170 3.832 0.338 RESID 53 (L): C 179.900 179.900 179.396 0.504 RESID 53 (L): CA 58.100 58.100 57.862 0.237 RESID 53 (L): CB 40.500 40.500 41.492 -0.992 RESID 53 (L): H 8.780 8.780 8.192 0.588 RESID 54 (E): N 120.600 120.600 118.810 1.790 RESID 54 (E): HA 4.120 4.120 4.046 0.074 RESID 54 (E): C 178.300 178.300 178.742 -0.442 RESID 54 (E): CA 59.300 59.300 59.080 0.220 RESID 54 (E): CB 29.400 29.400 29.580 -0.180 RESID 54 (E): H 8.350 8.350 7.990 0.360 RESID 55 (Y): N 120.800 120.800 122.024 -1.224 RESID 55 (Y): HA 4.150 4.150 4.172 -0.022 RESID 55 (Y): CA 61.700 61.700 61.353 0.347 RESID 55 (Y): CB 37.600 37.600 38.265 -0.665 RESID 55 (Y): H 7.890 7.890 7.915 -0.025 RESID 56 (I): C 176.700 176.700 177.305 -0.605 RESID 56 (I): CB 38.200 38.200 37.955 0.245 RESID 57 (E): N 119.400 119.400 119.140 0.260 RESID 57 (E): HA 4.030 4.030 4.020 0.010 RESID 57 (E): C 177.700 177.700 178.474 -0.774 RESID 57 (E): CA 58.500 58.500 58.744 -0.244 RESID 57 (E): CB 28.900 28.900 29.433 -0.533 RESID 57 (E): H 8.290 8.290 7.581 0.709 RESID 58 (E): N 115.000 115.000 117.787 -2.787 RESID 58 (E): HA 3.880 3.880 4.166 -0.286 RESID 58 (E): C 177.600 177.600 176.676 0.924 RESID 58 (E): CA 57.700 57.700 57.549 0.151 RESID 58 (E): CB 29.400 29.400 30.318 -0.918 RESID 58 (E): H 7.780 7.780 8.066 -0.286 RESID 59 (H): N 113.700 113.700 118.222 -4.522 RESID 59 (H): CA 58.400 58.400 56.738 1.662 RESID 59 (H): CB 28.000 28.000 27.758 0.242 RESID 59 (H): H 7.420 7.420 7.814 -0.394 RESID 63 (I): CB 38.600 38.600 40.830 -2.230 RESID 68 (L): CA 55.700 55.700 54.236 1.464 RESID 68 (L): CB 42.100 42.100 42.116 -0.016 RESID 69 (R): N 121.100 121.100 120.706 0.394 RESID 69 (R): H 8.550 8.550 7.475 1.075 RESID 70 (D): C 176.000 176.000 176.364 -0.364 RESID 70 (D): CA 55.600 55.600 55.657 -0.058 RESID 70 (D): CB 41.000 41.000 41.117 -0.117 RESID 71 (K): N 121.200 121.200 121.343 -0.143 RESID 71 (K): HA 4.220 4.220 4.474 -0.254 RESID 71 (K): C 177.500 177.500 176.898 0.602 RESID 71 (K): CA 57.100 57.100 55.555 1.545 RESID 71 (K): CB 32.600 32.600 33.027 -0.427 RESID 71 (K): H 8.260 8.260 8.744 -0.484 RESID 72 (L): N 121.600 121.600 123.323 -1.723 RESID 72 (L): CA 55.300 55.300 54.015 1.285 RESID 72 (L): CB 42.100 42.100 40.945 1.155 RESID 72 (L): H 8.330 8.330 8.271 0.059 RESID 73 (A): N 123.900 123.900 123.913 -0.013 RESID 73 (A): HA 4.410 4.410 4.692 -0.282 RESID 73 (A): C 177.900 177.900 177.150 0.750 RESID 73 (A): CA 52.500 52.500 51.385 1.115 RESID 73 (A): CB 18.800 18.800 20.846 -2.046 RESID 73 (A): H 8.250 8.250 7.561 0.689 RESID 74 (T): N 112.000 112.000 118.548 -6.548 RESID 74 (T): HA 4.400 4.400 4.480 -0.080 RESID 74 (T): C 175.200 175.200 174.602 0.598 RESID 74 (T): CA 61.700 61.700 62.334 -0.634 RESID 74 (T): CB 69.700 69.700 69.246 0.454 RESID 74 (T): H 8.160 8.160 8.360 -0.200 RESID 75 (G): N 110.600 110.600 113.412 -2.812 RESID 75 (G): C 174.100 174.100 173.465 0.635 RESID 75 (G): CA 45.400 45.400 44.942 0.458 RESID 75 (G): H 8.540 8.540 8.564 -0.024 RESID 76 (R): N 120.100 120.100 121.691 -1.591 RESID 76 (R): HA 4.370 4.370 4.773 -0.403 RESID 76 (R): C 176.600 176.600 175.616 0.984 RESID 76 (R): CA 56.000 56.000 56.070 -0.070 RESID 76 (R): CB 30.400 30.400 32.027 -1.627 RESID 76 (R): H 8.340 8.340 8.071 0.269 RESID 77 (G): N 109.400 109.400 110.570 -1.170 RESID 77 (G): C 173.800 173.800 173.246 0.554 RESID 77 (G): CA 44.900 44.900 44.519 0.381 RESID 77 (G): H 8.560 8.560 8.386 0.174 RESID 78 (F): N 119.200 119.200 118.441 0.759 RESID 78 (F): C 175.500 175.500 174.548 0.952 RESID 78 (F): CA 57.800 57.800 56.772 1.028 RESID 78 (F): CB 39.300 39.300 40.348 -1.048 RESID 78 (F): H 8.270 8.270 7.799 0.471 RESID 79 (D): N 121.400 121.400 121.565 -0.165 RESID 79 (D): HA 4.630 4.630 4.711 -0.081 RESID 79 (D): C 175.000 175.000 175.308 -0.308 RESID 79 (D): CA 54.300 54.300 54.159 0.141 RESID 79 (D): CB 40.700 40.700 41.538 -0.838 RESID 79 (D): H 8.540 8.540 8.578 -0.038 N HA C CA CB H RESID 3 (G): -0.225 ----- 0.502 0.868 ----- 1.071 RESID 4 (S): -4.940 0.186 -0.757 -0.656 -0.727 -0.158 RESID 5 (M): ----- -0.088 -0.457 4.636 0.278 ----- RESID 6 (S): 5.075 0.046 -0.364 -0.492 0.001 0.612 RESID 7 (I): 0.710 0.220 ----- -0.658 3.708 -0.016 RESID 8 (N): -4.199 ----- ----- 0.535 -2.481 0.655 RESID 13 (D): ----- 0.112 -0.077 -0.544 -0.028 ----- RESID 14 (N): 0.024 ----- 0.011 -0.031 1.588 0.315 RESID 15 (G): -0.845 ----- -1.599 -0.134 ----- 0.678 RESID 16 (S): -7.029 0.806 -0.692 -3.230 0.896 -0.086 RESID 17 (F): 1.505 ----- ----- -1.460 6.311 1.960 RESID 18 (F): -0.206 0.835 3.191 0.111 3.272 3.083 RESID 19 (V): -0.536 ----- 1.376 1.519 -1.669 -0.348 RESID 20 (L): -1.236 1.109 2.065 -1.496 ----- 0.182 RESID 21 (V): -12.152 0.693 0.045 -1.050 ----- 0.100 RESID 22 (N): -4.571 ----- 1.377 -2.856 ----- -1.257 RESID 23 (D): -7.919 0.182 -0.872 -0.674 -1.458 -0.057 RESID 24 (E): -0.722 0.333 -1.047 -1.266 -0.285 -0.559 RESID 25 (E): -1.748 -0.100 1.086 0.677 -0.477 0.061 RESID 26 (Q): -1.817 -0.681 ----- -0.037 -3.363 0.211 RESID 27 (H): ----- 0.258 -0.343 -0.016 ----- ----- RESID 28 (S): -5.093 ----- 0.406 0.412 ----- -0.634 RESID 29 (L): 4.902 0.476 ----- 0.680 ----- 0.511 RESID 31 (P): ----- 0.919 0.210 -0.715 1.290 ----- RESID 32 (A): -4.411 0.825 -0.220 0.195 -0.187 0.358 RESID 33 (F): -5.930 0.065 -0.333 -1.404 -0.958 -0.839 RESID 34 (A): 3.289 0.032 2.732 -1.286 -1.576 -0.606 RESID 35 (D): 4.170 -0.208 0.869 0.916 -1.992 0.480 RESID 36 (V): 0.363 ----- ----- 1.996 -0.682 0.597 RESID 37 (P): ----- -0.240 -0.381 -0.296 -0.886 ----- RESID 38 (A): 0.913 0.030 0.701 0.210 -1.169 0.278 RESID 39 (G): 0.862 ----- 0.022 -0.579 ----- 0.579 RESID 40 (W): -2.404 ----- -0.696 -0.108 2.538 0.271 RESID 41 (R): -6.956 ----- -0.350 -0.026 0.758 0.202 RESID 42 (V): -4.346 -0.002 2.600 1.524 0.012 0.198 RESID 43 (V): -9.504 0.701 -0.738 -3.401 1.006 0.551 RESID 44 (H): 0.628 -0.174 -0.742 2.277 -0.212 0.331 RESID 45 (G): 0.277 ----- 1.200 -1.769 ----- -0.440 RESID 46 (E): 3.608 0.718 0.348 -0.353 1.294 0.304 RESID 47 (A): -0.609 0.144 -1.264 -0.422 0.629 1.349 RESID 48 (D): -1.803 ----- -1.175 0.618 -1.426 -0.062 RESID 49 (R): -0.347 -0.546 0.981 1.656 ----- 0.551 RESID 50 (A): -2.558 0.016 1.233 0.385 -0.347 0.142 RESID 51 (A): -0.163 0.078 2.428 0.097 0.523 -0.041 RESID 52 (C): 1.628 0.289 0.046 2.822 0.114 0.395 RESID 53 (L): -0.997 0.338 0.504 0.237 -0.992 0.588 RESID 54 (E): 1.790 0.074 -0.442 0.220 -0.180 0.360 RESID 55 (Y): -1.224 -0.022 ----- 0.347 -0.665 -0.025 RESID 56 (I): ----- ----- -0.605 ----- 0.245 ----- RESID 57 (E): 0.260 0.010 -0.774 -0.244 -0.533 0.709 RESID 58 (E): -2.787 -0.286 0.924 0.151 -0.918 -0.286 RESID 59 (H): -4.522 ----- ----- 1.662 0.242 -0.394 RESID 63 (I): ----- ----- ----- ----- -2.230 ----- RESID 68 (L): ----- ----- ----- 1.464 -0.016 ----- RESID 69 (R): 0.394 ----- ----- ----- ----- 1.075 RESID 70 (D): ----- ----- -0.364 -0.058 -0.117 ----- RESID 71 (K): -0.143 -0.254 0.602 1.545 -0.427 -0.484 RESID 72 (L): -1.723 ----- ----- 1.285 1.155 0.059 RESID 73 (A): -0.013 -0.282 0.750 1.115 -2.046 0.689 RESID 74 (T): -6.548 -0.080 0.598 -0.634 0.454 -0.200 RESID 75 (G): -2.812 ----- 0.635 0.458 ----- -0.024 RESID 76 (R): -1.591 -0.403 0.984 -0.070 -1.627 0.269 RESID 77 (G): -1.170 ----- 0.554 0.381 ----- 0.174 RESID 78 (F): 0.759 ----- 0.952 1.028 -1.048 0.471 RESID 79 (D): -0.165 -0.081 -0.308 0.141 -0.838 -0.038 DATA CS_STAT_INFO N RMS: 3.726 ppm Count: 56 Average Difference: 1.514 +/- 3.435 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 51 Average Difference: -0.091 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 53 Average Difference: -0.289 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 63 Average Difference: 0.037 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 52 Average Difference: 0.087 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 56 Average Difference: -0.248 +/- 0.661 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.594 -9.094 RESID 2 (P): CB 32.200 32.200 32.652 -0.452 RESID 3 (G): N 109.800 109.800 109.558 0.242 RESID 3 (G): C 174.100 174.100 174.076 0.024 RESID 3 (G): CA 45.100 45.100 44.750 0.350 RESID 3 (G): H 8.800 8.800 8.358 0.442 RESID 4 (S): N 115.200 115.200 116.337 -1.137 RESID 4 (S): HA 4.510 4.510 4.494 0.016 RESID 4 (S): C 174.400 174.400 176.300 -1.900 RESID 4 (S): CA 58.200 58.200 58.156 0.044 RESID 4 (S): CB 63.500 63.500 64.336 -0.836 RESID 4 (S): H 8.280 8.280 7.959 0.321 RESID 5 (M): HA 4.200 4.200 4.239 -0.039 RESID 5 (M): C 175.800 175.800 176.095 -0.295 RESID 5 (M): CA 61.900 61.900 57.434 4.466 RESID 5 (M): CB 32.900 32.900 32.265 0.635 RESID 6 (S): N 119.700 119.700 111.719 7.981 RESID 6 (S): HA 4.550 4.550 4.659 -0.109 RESID 6 (S): C 174.100 174.100 173.669 0.431 RESID 6 (S): CA 57.700 57.700 57.656 0.044 RESID 6 (S): CB 63.500 63.500 64.467 -0.967 RESID 6 (S): H 8.530 8.530 7.813 0.717 RESID 7 (I): N 122.400 122.400 125.821 -3.421 RESID 7 (I): HA 4.240 4.240 4.305 -0.065 RESID 7 (I): CA 60.500 60.500 61.510 -1.010 RESID 7 (I): CB 38.800 38.800 38.578 0.222 RESID 7 (I): H 8.360 8.360 8.992 -0.632 RESID 8 (N): N 123.600 123.600 119.615 3.985 RESID 8 (N): CA 51.000 51.000 50.926 0.074 RESID 8 (N): CB 38.800 38.800 40.189 -1.389 RESID 8 (N): H 8.700 8.700 7.812 0.888 RESID 13 (D): HA 4.620 4.620 4.462 0.158 RESID 13 (D): C 176.800 176.800 176.118 0.682 RESID 13 (D): CA 55.700 55.700 56.466 -0.766 RESID 13 (D): CB 40.900 40.900 41.406 -0.506 RESID 14 (N): N 117.700 117.700 114.376 3.324 RESID 14 (N): C 175.600 175.600 175.295 0.305 RESID 14 (N): CA 53.300 53.300 52.726 0.574 RESID 14 (N): CB 39.100 39.100 38.059 1.041 RESID 14 (N): H 8.720 8.720 8.144 0.576 RESID 15 (G): N 107.500 107.500 109.604 -2.104 RESID 15 (G): C 172.600 172.600 174.010 -1.410 RESID 15 (G): CA 45.100 45.100 44.720 0.380 RESID 15 (G): H 8.160 8.160 8.069 0.092 RESID 16 (S): N 114.000 114.000 121.422 -7.422 RESID 16 (S): HA 4.710 4.710 4.628 0.082 RESID 16 (S): C 174.100 174.100 174.181 -0.081 RESID 16 (S): CA 57.300 57.300 56.955 0.345 RESID 16 (S): CB 64.200 64.200 65.215 -1.015 RESID 16 (S): H 7.780 7.780 8.553 -0.773 RESID 17 (F): N 123.000 123.000 122.527 0.473 RESID 17 (F): CA 57.700 57.700 59.153 -1.453 RESID 17 (F): CB 46.000 46.000 37.979 8.021 RESID 17 (F): H 9.570 9.570 7.730 1.840 RESID 18 (F): N 114.900 114.900 122.473 -7.573 RESID 18 (F): HA 5.760 5.760 5.018 0.742 RESID 18 (F): C 177.000 177.000 173.061 3.939 RESID 18 (F): CA 55.400 55.400 55.275 0.125 RESID 18 (F): CB 44.200 44.200 41.409 2.791 RESID 18 (F): H 9.680 9.680 6.930 2.750 RESID 19 (V): N 117.000 117.000 120.699 -3.699 RESID 19 (V): C 175.000 175.000 173.552 1.448 RESID 19 (V): CA 62.400 62.400 60.816 1.584 RESID 19 (V): CB 33.000 33.000 35.974 -2.974 RESID 19 (V): H 8.720 8.720 8.931 -0.211 RESID 20 (L): N 126.400 126.400 128.436 -2.036 RESID 20 (L): HA 5.870 5.870 4.766 1.104 RESID 20 (L): C 176.800 176.800 174.482 2.318 RESID 20 (L): CA 52.000 52.000 53.390 -1.390 RESID 20 (L): H 9.490 9.490 9.059 0.431 RESID 21 (V): N 114.200 114.200 121.650 -7.450 RESID 21 (V): HA 5.740 5.740 5.342 0.398 RESID 21 (V): C 174.600 174.600 174.284 0.316 RESID 21 (V): CA 59.100 59.100 59.221 -0.121 RESID 21 (V): H 9.210 9.210 9.228 -0.018 RESID 22 (N): N 121.000 121.000 124.388 -3.388 RESID 22 (N): C 177.500 177.500 175.974 1.526 RESID 22 (N): CA 49.600 49.600 51.915 -2.315 RESID 22 (N): H 7.390 7.390 8.616 -1.226 RESID 23 (D): N 117.600 117.600 125.377 -7.777 RESID 23 (D): HA 4.500 4.500 4.393 0.107 RESID 23 (D): C 176.500 176.500 177.139 -0.639 RESID 23 (D): CA 56.100 56.100 56.394 -0.294 RESID 23 (D): CB 39.700 39.700 41.207 -1.507 RESID 23 (D): H 8.380 8.380 8.110 0.270 RESID 24 (E): N 117.900 117.900 117.115 0.785 RESID 24 (E): HA 4.440 4.440 4.237 0.203 RESID 24 (E): C 175.100 175.100 175.722 -0.622 RESID 24 (E): CA 55.400 55.400 56.140 -0.740 RESID 24 (E): CB 29.100 29.100 29.417 -0.317 RESID 24 (E): H 7.300 7.300 7.972 -0.672 RESID 25 (E): N 113.000 113.000 114.387 -1.387 RESID 25 (E): HA 3.830 3.830 3.856 -0.026 RESID 25 (E): C 175.900 175.900 174.615 1.285 RESID 25 (E): CA 57.700 57.700 57.107 0.593 RESID 25 (E): CB 26.500 26.500 27.637 -1.137 RESID 25 (E): H 8.120 8.120 7.893 0.227 RESID 26 (Q): N 117.100 117.100 117.445 -0.345 RESID 26 (Q): HA 4.370 4.370 4.356 0.014 RESID 26 (Q): CA 54.600 54.600 55.646 -1.046 RESID 26 (Q): CB 29.400 29.400 29.417 -0.017 RESID 26 (Q): H 7.770 7.770 7.512 0.258 RESID 27 (H): HA 6.120 6.120 5.305 0.815 RESID 27 (H): C 174.100 174.100 175.009 -0.909 RESID 27 (H): CA 53.900 53.900 55.911 -2.011 RESID 28 (S): N 111.900 111.900 117.653 -5.753 RESID 28 (S): C 173.200 173.200 172.596 0.604 RESID 28 (S): CA 57.700 57.700 57.206 0.494 RESID 28 (S): H 8.830 8.830 9.137 -0.307 RESID 29 (L): N 126.000 126.000 118.370 7.630 RESID 29 (L): HA 5.310 5.310 4.709 0.601 RESID 29 (L): CA 55.200 55.200 53.358 1.842 RESID 29 (L): H 8.840 8.840 8.253 0.587 RESID 31 (P): HA 5.070 5.070 4.201 0.869 RESID 31 (P): C 176.300 176.300 176.252 0.048 RESID 31 (P): CA 62.000 62.000 62.474 -0.474 RESID 31 (P): CB 32.000 32.000 30.440 1.560 RESID 32 (A): N 121.500 121.500 125.982 -4.482 RESID 32 (A): HA 3.860 3.860 2.220 1.640 RESID 32 (A): C 177.600 177.600 177.035 0.565 RESID 32 (A): CA 53.500 53.500 52.754 0.746 RESID 32 (A): CB 17.600 17.600 17.393 0.207 RESID 32 (A): H 7.940 7.940 6.973 0.967 RESID 33 (F): N 111.800 111.800 114.930 -3.130 RESID 33 (F): HA 4.540 4.540 4.295 0.245 RESID 33 (F): C 174.700 174.700 175.524 -0.824 RESID 33 (F): CA 56.400 56.400 57.521 -1.121 RESID 33 (F): CB 37.500 37.500 38.675 -1.175 RESID 33 (F): H 6.970 6.970 7.119 -0.149 RESID 34 (A): N 125.700 125.700 121.962 3.738 RESID 34 (A): HA 4.630 4.630 4.562 0.068 RESID 34 (A): C 177.700 177.700 175.697 2.003 RESID 34 (A): CA 50.300 50.300 51.341 -1.041 RESID 34 (A): CB 20.200 20.200 21.206 -1.006 RESID 34 (A): H 7.080 7.080 7.490 -0.410 RESID 35 (D): N 124.700 124.700 119.651 5.049 RESID 35 (D): HA 4.500 4.500 4.732 -0.232 RESID 35 (D): C 176.400 176.400 175.937 0.463 RESID 35 (D): CA 55.000 55.000 54.024 0.976 RESID 35 (D): CB 40.100 40.100 41.999 -1.899 RESID 35 (D): H 8.960 8.960 8.465 0.495 RESID 36 (V): N 125.800 125.800 125.203 0.597 RESID 36 (V): CA 61.300 61.300 61.009 0.291 RESID 36 (V): CB 32.100 32.100 31.819 0.281 RESID 36 (V): H 8.700 8.700 8.351 0.349 RESID 37 (P): HA 4.270 4.270 4.543 -0.273 RESID 37 (P): C 175.600 175.600 175.994 -0.394 RESID 37 (P): CA 62.100 62.100 62.396 -0.296 RESID 37 (P): CB 31.400 31.400 32.514 -1.113 RESID 38 (A): N 122.800 122.800 121.703 1.097 RESID 38 (A): HA 4.230 4.230 4.369 -0.139 RESID 38 (A): C 179.100 179.100 178.060 1.040 RESID 38 (A): CA 53.200 53.200 52.810 0.390 RESID 38 (A): CB 18.100 18.100 19.633 -1.533 RESID 38 (A): H 8.380 8.380 8.247 0.133 RESID 39 (G): N 110.000 110.000 109.383 0.617 RESID 39 (G): C 173.800 173.800 174.127 -0.327 RESID 39 (G): CA 44.600 44.600 44.667 -0.067 RESID 39 (G): H 8.880 8.880 8.568 0.312 RESID 40 (W): N 120.300 120.300 121.528 -1.228 RESID 40 (W): C 174.800 174.800 175.946 -1.146 RESID 40 (W): CA 56.100 56.100 56.896 -0.796 RESID 40 (W): CB 31.600 31.600 29.743 1.857 RESID 40 (W): H 7.810 7.810 7.326 0.484 RESID 41 (R): N 117.800 117.800 122.189 -4.389 RESID 41 (R): C 174.700 174.700 174.643 0.057 RESID 41 (R): CA 54.000 54.000 53.254 0.746 RESID 41 (R): CB 32.900 32.900 32.398 0.502 RESID 41 (R): H 9.260 9.260 9.141 0.119 RESID 42 (V): N 122.400 122.400 126.072 -3.672 RESID 42 (V): HA 4.090 4.090 4.134 -0.044 RESID 42 (V): C 177.900 177.900 176.348 1.552 RESID 42 (V): CA 63.300 63.300 61.445 1.855 RESID 42 (V): CB 32.200 32.200 32.650 -0.450 RESID 42 (V): H 8.790 8.790 8.518 0.272 RESID 43 (V): N 119.100 119.100 125.081 -5.981 RESID 43 (V): HA 4.790 4.790 4.292 0.498 RESID 43 (V): C 174.700 174.700 175.512 -0.812 RESID 43 (V): CA 60.600 60.600 63.573 -2.973 RESID 43 (V): CB 33.700 33.700 32.900 0.800 RESID 43 (V): H 9.140 9.140 8.504 0.636 RESID 44 (H): N 119.200 119.200 118.389 0.811 RESID 44 (H): HA 4.550 4.550 4.827 -0.277 RESID 44 (H): C 173.400 173.400 174.342 -0.942 RESID 44 (H): CA 57.400 57.400 55.527 1.873 RESID 44 (H): CB 32.700 32.700 33.854 -1.154 RESID 44 (H): H 7.720 7.720 7.535 0.185 RESID 45 (G): N 111.800 111.800 109.623 2.177 RESID 45 (G): C 174.600 174.600 173.878 0.722 RESID 45 (G): CA 42.100 42.100 43.985 -1.885 RESID 45 (G): H 7.680 7.680 8.595 -0.915 RESID 46 (E): N 121.400 121.400 118.817 2.583 RESID 46 (E): HA 4.190 4.190 4.018 0.172 RESID 46 (E): C 175.200 175.200 175.111 0.089 RESID 46 (E): CA 57.000 57.000 57.587 -0.587 RESID 46 (E): CB 30.400 30.400 29.407 0.993 RESID 46 (E): H 8.680 8.680 8.512 0.168 RESID 47 (A): N 126.700 126.700 128.883 -2.183 RESID 47 (A): HA 4.800 4.800 4.741 0.059 RESID 47 (A): C 174.900 174.900 175.720 -0.820 RESID 47 (A): CA 51.000 51.000 51.157 -0.157 RESID 47 (A): CB 22.000 22.000 21.663 0.337 RESID 47 (A): H 9.430 9.430 8.776 0.654 RESID 48 (D): N 117.400 117.400 119.396 -1.996 RESID 48 (D): C 175.800 175.800 177.585 -1.785 RESID 48 (D): CA 53.800 53.800 54.984 -1.184 RESID 48 (D): CB 40.900 40.900 41.414 -0.514 RESID 48 (D): H 8.560 8.560 8.371 0.189 RESID 49 (R): N 121.500 121.500 120.824 0.676 RESID 49 (R): HA 3.360 3.360 4.014 -0.654 RESID 49 (R): C 179.000 179.000 177.768 1.232 RESID 49 (R): CA 60.900 60.900 59.226 1.674 RESID 49 (R): H 9.310 9.310 8.651 0.659 RESID 50 (A): N 119.000 119.000 123.326 -4.326 RESID 50 (A): HA 4.070 4.070 4.130 -0.060 RESID 50 (A): C 180.500 180.500 179.687 0.813 RESID 50 (A): CA 55.200 55.200 54.858 0.342 RESID 50 (A): CB 17.700 17.700 17.812 -0.112 RESID 50 (A): H 8.620 8.620 8.531 0.089 RESID 51 (A): N 121.700 121.700 120.780 0.920 RESID 51 (A): HA 4.330 4.330 4.239 0.091 RESID 51 (A): C 182.300 182.300 179.654 2.646 RESID 51 (A): CA 54.600 54.600 54.641 -0.041 RESID 51 (A): CB 18.800 18.800 18.009 0.791 RESID 51 (A): H 8.340 8.340 8.429 -0.089 RESID 52 (C): N 117.900 117.900 119.048 -1.148 RESID 52 (C): HA 4.140 4.140 4.257 -0.117 RESID 52 (C): C 176.800 176.800 176.727 0.073 RESID 52 (C): CA 64.500 64.500 62.696 1.804 RESID 52 (C): CB 27.100 27.100 27.331 -0.231 RESID 52 (C): H 8.300 8.300 8.063 0.237 RESID 53 (L): N 120.600 120.600 118.651 1.949 RESID 53 (L): HA 4.170 4.170 3.966 0.204 RESID 53 (L): C 179.900 179.900 179.280 0.620 RESID 53 (L): CA 58.100 58.100 57.771 0.329 RESID 53 (L): CB 40.500 40.500 41.583 -1.083 RESID 53 (L): H 8.780 8.780 8.335 0.445 RESID 54 (E): N 120.600 120.600 119.602 0.998 RESID 54 (E): HA 4.120 4.120 3.979 0.141 RESID 54 (E): C 178.300 178.300 178.860 -0.560 RESID 54 (E): CA 59.300 59.300 59.188 0.112 RESID 54 (E): CB 29.400 29.400 29.478 -0.078 RESID 54 (E): H 8.350 8.350 8.263 0.087 RESID 55 (Y): N 120.800 120.800 121.747 -0.947 RESID 55 (Y): HA 4.150 4.150 4.505 -0.355 RESID 55 (Y): CA 61.700 61.700 61.473 0.227 RESID 55 (Y): CB 37.600 37.600 38.534 -0.934 RESID 55 (Y): H 7.890 7.890 8.334 -0.444 RESID 56 (I): C 176.700 176.700 176.828 -0.128 RESID 56 (I): CB 38.200 38.200 38.060 0.140 RESID 57 (E): N 119.400 119.400 119.342 0.058 RESID 57 (E): HA 4.030 4.030 3.717 0.313 RESID 57 (E): C 177.700 177.700 177.990 -0.290 RESID 57 (E): CA 58.500 58.500 58.447 0.053 RESID 57 (E): CB 28.900 28.900 29.191 -0.291 RESID 57 (E): H 8.290 8.290 7.559 0.731 RESID 58 (E): N 115.000 115.000 117.147 -2.147 RESID 58 (E): HA 3.880 3.880 3.994 -0.114 RESID 58 (E): C 177.600 177.600 176.695 0.905 RESID 58 (E): CA 57.700 57.700 56.952 0.748 RESID 58 (E): CB 29.400 29.400 29.842 -0.442 RESID 58 (E): H 7.780 7.780 7.896 -0.116 RESID 59 (H): N 113.700 113.700 114.189 -0.489 RESID 59 (H): CA 58.400 58.400 56.639 1.761 RESID 59 (H): CB 28.000 28.000 26.099 1.901 RESID 59 (H): H 7.420 7.420 7.467 -0.047 RESID 63 (I): CB 38.600 38.600 37.337 1.263 RESID 68 (L): CA 55.700 55.700 57.319 -1.619 RESID 68 (L): CB 42.100 42.100 42.123 -0.023 RESID 69 (R): N 121.100 121.100 114.850 6.250 RESID 69 (R): H 8.550 8.550 8.140 0.410 RESID 70 (D): C 176.000 176.000 176.497 -0.497 RESID 70 (D): CA 55.600 55.600 54.072 1.528 RESID 70 (D): CB 41.000 41.000 40.471 0.529 RESID 71 (K): N 121.200 121.200 124.678 -3.478 RESID 71 (K): HA 4.220 4.220 4.175 0.045 RESID 71 (K): C 177.500 177.500 177.500 0.000 RESID 71 (K): CA 57.100 57.100 58.215 -1.115 RESID 71 (K): CB 32.600 32.600 32.832 -0.232 RESID 71 (K): H 8.260 8.260 8.379 -0.119 RESID 72 (L): N 121.600 121.600 121.718 -0.118 RESID 72 (L): CA 55.300 55.300 53.136 2.164 RESID 72 (L): CB 42.100 42.100 40.204 1.896 RESID 72 (L): H 8.330 8.330 7.676 0.654 RESID 73 (A): N 123.900 123.900 123.490 0.410 RESID 73 (A): HA 4.410 4.410 4.277 0.133 RESID 73 (A): C 177.900 177.900 178.104 -0.204 RESID 73 (A): CA 52.500 52.500 52.562 -0.062 RESID 73 (A): CB 18.800 18.800 18.294 0.505 RESID 73 (A): H 8.250 8.250 7.690 0.560 RESID 74 (T): N 112.000 112.000 116.711 -4.711 RESID 74 (T): HA 4.400 4.400 4.244 0.156 RESID 74 (T): C 175.200 175.200 175.569 -0.369 RESID 74 (T): CA 61.700 61.700 61.428 0.272 RESID 74 (T): CB 69.700 69.700 69.343 0.357 RESID 74 (T): H 8.160 8.160 8.243 -0.083 RESID 75 (G): N 110.600 110.600 110.262 0.338 RESID 75 (G): C 174.100 174.100 173.966 0.134 RESID 75 (G): CA 45.400 45.400 44.592 0.808 RESID 75 (G): H 8.540 8.540 8.028 0.512 RESID 76 (R): N 120.100 120.100 121.748 -1.648 RESID 76 (R): HA 4.370 4.370 4.539 -0.169 RESID 76 (R): C 176.600 176.600 176.542 0.058 RESID 76 (R): CA 56.000 56.000 55.264 0.736 RESID 76 (R): CB 30.400 30.400 30.247 0.153 RESID 76 (R): H 8.340 8.340 8.735 -0.395 RESID 77 (G): N 109.400 109.400 110.070 -0.670 RESID 77 (G): C 173.800 173.800 174.380 -0.580 RESID 77 (G): CA 44.900 44.900 45.609 -0.709 RESID 77 (G): H 8.560 8.560 8.456 0.104 RESID 78 (F): N 119.200 119.200 116.644 2.556 RESID 78 (F): C 175.500 175.500 175.331 0.169 RESID 78 (F): CA 57.800 57.800 55.854 1.946 RESID 78 (F): CB 39.300 39.300 39.079 0.221 RESID 78 (F): H 8.270 8.270 7.841 0.429 RESID 79 (D): N 121.400 121.400 122.076 -0.676 RESID 79 (D): HA 4.630 4.630 4.516 0.114 RESID 79 (D): C 175.000 175.000 175.882 -0.882 RESID 79 (D): CA 54.300 54.300 55.109 -0.809 RESID 79 (D): CB 40.700 40.700 41.169 -0.468 RESID 79 (D): H 8.540 8.540 8.912 -0.371 N HA C CA CB H RESID 3 (G): 0.242 ----- 0.024 0.350 ----- 0.442 RESID 4 (S): -1.137 0.016 -1.900 0.044 -0.836 0.321 RESID 5 (M): ----- -0.039 -0.295 4.466 0.635 ----- RESID 6 (S): 7.981 -0.109 0.431 0.044 -0.967 0.717 RESID 7 (I): -3.421 -0.065 ----- -1.010 0.222 -0.632 RESID 8 (N): 3.985 ----- ----- 0.074 -1.389 0.888 RESID 13 (D): ----- 0.158 0.682 -0.766 -0.506 ----- RESID 14 (N): 3.324 ----- 0.305 0.574 1.041 0.576 RESID 15 (G): -2.104 ----- -1.410 0.380 ----- 0.092 RESID 16 (S): -7.422 0.082 -0.081 0.345 -1.015 -0.773 RESID 17 (F): 0.473 ----- ----- -1.453 8.021 1.840 RESID 18 (F): -7.573 0.742 3.939 0.125 2.791 2.750 RESID 19 (V): -3.699 ----- 1.448 1.584 -2.974 -0.211 RESID 20 (L): -2.036 1.104 2.318 -1.390 ----- 0.431 RESID 21 (V): -7.450 0.398 0.316 -0.121 ----- -0.018 RESID 22 (N): -3.388 ----- 1.526 -2.315 ----- -1.226 RESID 23 (D): -7.777 0.107 -0.639 -0.294 -1.507 0.270 RESID 24 (E): 0.785 0.203 -0.622 -0.740 -0.317 -0.672 RESID 25 (E): -1.387 -0.026 1.285 0.593 -1.137 0.227 RESID 26 (Q): -0.345 0.014 ----- -1.046 -0.017 0.258 RESID 27 (H): ----- 0.815 -0.909 -2.011 ----- ----- RESID 28 (S): -5.753 ----- 0.604 0.494 ----- -0.307 RESID 29 (L): 7.630 0.601 ----- 1.842 ----- 0.587 RESID 31 (P): ----- 0.869 0.048 -0.474 1.560 ----- RESID 32 (A): -4.482 1.640 0.565 0.746 0.207 0.967 RESID 33 (F): -3.130 0.245 -0.824 -1.121 -1.175 -0.149 RESID 34 (A): 3.738 0.068 2.003 -1.041 -1.006 -0.410 RESID 35 (D): 5.049 -0.232 0.463 0.976 -1.899 0.495 RESID 36 (V): 0.597 ----- ----- 0.291 0.281 0.349 RESID 37 (P): ----- -0.273 -0.394 -0.296 -1.113 ----- RESID 38 (A): 1.097 -0.139 1.040 0.390 -1.533 0.133 RESID 39 (G): 0.617 ----- -0.327 -0.067 ----- 0.312 RESID 40 (W): -1.228 ----- -1.146 -0.796 1.857 0.484 RESID 41 (R): -4.389 ----- 0.057 0.746 0.502 0.119 RESID 42 (V): -3.672 -0.044 1.552 1.855 -0.450 0.272 RESID 43 (V): -5.981 0.498 -0.812 -2.973 0.800 0.636 RESID 44 (H): 0.811 -0.277 -0.942 1.873 -1.154 0.185 RESID 45 (G): 2.177 ----- 0.722 -1.885 ----- -0.915 RESID 46 (E): 2.583 0.172 0.089 -0.587 0.993 0.168 RESID 47 (A): -2.183 0.059 -0.820 -0.157 0.337 0.654 RESID 48 (D): -1.996 ----- -1.785 -1.184 -0.514 0.189 RESID 49 (R): 0.676 -0.654 1.232 1.674 ----- 0.659 RESID 50 (A): -4.326 -0.060 0.813 0.342 -0.112 0.089 RESID 51 (A): 0.920 0.091 2.646 -0.041 0.791 -0.089 RESID 52 (C): -1.148 -0.117 0.073 1.804 -0.231 0.237 RESID 53 (L): 1.949 0.204 0.620 0.329 -1.083 0.445 RESID 54 (E): 0.998 0.141 -0.560 0.112 -0.078 0.087 RESID 55 (Y): -0.947 -0.355 ----- 0.227 -0.934 -0.444 RESID 56 (I): ----- ----- -0.128 ----- 0.140 ----- RESID 57 (E): 0.058 0.313 -0.290 0.053 -0.291 0.731 RESID 58 (E): -2.147 -0.114 0.905 0.748 -0.442 -0.116 RESID 59 (H): -0.489 ----- ----- 1.761 1.901 -0.047 RESID 63 (I): ----- ----- ----- ----- 1.263 ----- RESID 68 (L): ----- ----- ----- -1.619 -0.023 ----- RESID 69 (R): 6.250 ----- ----- ----- ----- 0.410 RESID 70 (D): ----- ----- -0.497 1.528 0.529 ----- RESID 71 (K): -3.478 0.045 0.000 -1.115 -0.232 -0.119 RESID 72 (L): -0.118 ----- ----- 2.164 1.896 0.654 RESID 73 (A): 0.410 0.133 -0.204 -0.062 0.505 0.560 RESID 74 (T): -4.711 0.156 -0.369 0.272 0.357 -0.083 RESID 75 (G): 0.338 ----- 0.134 0.808 ----- 0.512 RESID 76 (R): -1.648 -0.169 0.058 0.736 0.153 -0.395 RESID 77 (G): -0.670 ----- -0.580 -0.709 ----- 0.104 RESID 78 (F): 2.556 ----- 0.169 1.946 0.221 0.429 RESID 79 (D): -0.676 0.114 -0.882 -0.809 -0.468 -0.371 DATA CS_STAT_INFO N RMS: 3.630 ppm Count: 56 Average Difference: 0.815 +/- 3.569 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 51 Average Difference: -0.088 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 53 Average Difference: -0.182 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.693 ppm Count: 63 Average Difference: 0.046 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 52 Average Difference: -0.061 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 56 Average Difference: -0.220 +/- 0.616 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 63.208 -9.708 RESID 2 (P): CB 32.200 32.200 30.428 1.772 RESID 3 (G): N 109.800 109.800 112.051 -2.251 RESID 3 (G): C 174.100 174.100 173.129 0.971 RESID 3 (G): CA 45.100 45.100 44.655 0.445 RESID 3 (G): H 8.800 8.800 7.779 1.021 RESID 4 (S): N 115.200 115.200 122.570 -7.370 RESID 4 (S): HA 4.510 4.510 4.504 0.006 RESID 4 (S): C 174.400 174.400 175.214 -0.814 RESID 4 (S): CA 58.200 58.200 59.015 -0.815 RESID 4 (S): CB 63.500 63.500 63.559 -0.059 RESID 4 (S): H 8.280 8.280 8.547 -0.268 RESID 5 (M): HA 4.200 4.200 4.370 -0.170 RESID 5 (M): C 175.800 175.800 175.691 0.109 RESID 5 (M): CA 61.900 61.900 55.474 6.426 RESID 5 (M): CB 32.900 32.900 32.389 0.511 RESID 6 (S): N 119.700 119.700 112.389 7.311 RESID 6 (S): HA 4.550 4.550 4.704 -0.154 RESID 6 (S): C 174.100 174.100 173.629 0.471 RESID 6 (S): CA 57.700 57.700 57.003 0.697 RESID 6 (S): CB 63.500 63.500 65.743 -2.243 RESID 6 (S): H 8.530 8.530 7.549 0.981 RESID 7 (I): N 122.400 122.400 124.250 -1.850 RESID 7 (I): HA 4.240 4.240 4.129 0.111 RESID 7 (I): CA 60.500 60.500 60.292 0.207 RESID 7 (I): CB 38.800 38.800 35.593 3.207 RESID 7 (I): H 8.360 8.360 8.508 -0.148 RESID 8 (N): N 123.600 123.600 126.913 -3.313 RESID 8 (N): CA 51.000 51.000 50.636 0.364 RESID 8 (N): CB 38.800 38.800 39.686 -0.886 RESID 8 (N): H 8.700 8.700 7.782 0.918 RESID 13 (D): HA 4.620 4.620 4.317 0.303 RESID 13 (D): C 176.800 176.800 176.633 0.167 RESID 13 (D): CA 55.700 55.700 57.167 -1.467 RESID 13 (D): CB 40.900 40.900 41.222 -0.322 RESID 14 (N): N 117.700 117.700 112.977 4.723 RESID 14 (N): C 175.600 175.600 175.333 0.267 RESID 14 (N): CA 53.300 53.300 51.754 1.546 RESID 14 (N): CB 39.100 39.100 37.465 1.635 RESID 14 (N): H 8.720 8.720 8.263 0.457 RESID 15 (G): N 107.500 107.500 107.762 -0.262 RESID 15 (G): C 172.600 172.600 175.049 -2.449 RESID 15 (G): CA 45.100 45.100 44.982 0.118 RESID 15 (G): H 8.160 8.160 7.842 0.318 RESID 16 (S): N 114.000 114.000 118.670 -4.670 RESID 16 (S): HA 4.710 4.710 4.437 0.273 RESID 16 (S): C 174.100 174.100 175.144 -1.044 RESID 16 (S): CA 57.300 57.300 59.889 -2.589 RESID 16 (S): CB 64.200 64.200 64.524 -0.324 RESID 16 (S): H 7.780 7.780 8.354 -0.574 RESID 17 (F): N 123.000 123.000 120.278 2.722 RESID 17 (F): CA 57.700 57.700 57.412 0.288 RESID 17 (F): CB 46.000 46.000 39.218 6.782 RESID 17 (F): H 9.570 9.570 7.988 1.582 RESID 18 (F): N 114.900 114.900 115.580 -0.680 RESID 18 (F): HA 5.760 5.760 4.454 1.306 RESID 18 (F): C 177.000 177.000 173.442 3.558 RESID 18 (F): CA 55.400 55.400 55.039 0.361 RESID 18 (F): CB 44.200 44.200 42.316 1.884 RESID 18 (F): H 9.680 9.680 7.359 2.321 RESID 19 (V): N 117.000 117.000 118.723 -1.723 RESID 19 (V): C 175.000 175.000 173.719 1.281 RESID 19 (V): CA 62.400 62.400 60.071 2.329 RESID 19 (V): CB 33.000 33.000 33.861 -0.861 RESID 19 (V): H 8.720 8.720 8.600 0.121 RESID 20 (L): N 126.400 126.400 128.457 -2.057 RESID 20 (L): HA 5.870 5.870 4.831 1.039 RESID 20 (L): C 176.800 176.800 174.283 2.517 RESID 20 (L): CA 52.000 52.000 53.570 -1.570 RESID 20 (L): H 9.490 9.490 9.120 0.370 RESID 21 (V): N 114.200 114.200 127.847 -13.647 RESID 21 (V): HA 5.740 5.740 5.110 0.630 RESID 21 (V): C 174.600 174.600 174.166 0.434 RESID 21 (V): CA 59.100 59.100 59.839 -0.739 RESID 21 (V): H 9.210 9.210 9.142 0.068 RESID 22 (N): N 121.000 121.000 127.954 -6.954 RESID 22 (N): C 177.500 177.500 175.671 1.829 RESID 22 (N): CA 49.600 49.600 52.254 -2.654 RESID 22 (N): H 7.390 7.390 8.996 -1.606 RESID 23 (D): N 117.600 117.600 123.241 -5.641 RESID 23 (D): HA 4.500 4.500 4.465 0.035 RESID 23 (D): C 176.500 176.500 176.355 0.145 RESID 23 (D): CA 56.100 56.100 57.157 -1.057 RESID 23 (D): CB 39.700 39.700 41.066 -1.366 RESID 23 (D): H 8.380 8.380 9.346 -0.966 RESID 24 (E): N 117.900 117.900 118.000 -0.100 RESID 24 (E): HA 4.440 4.440 4.319 0.121 RESID 24 (E): C 175.100 175.100 175.690 -0.590 RESID 24 (E): CA 55.400 55.400 56.454 -1.054 RESID 24 (E): CB 29.100 29.100 28.966 0.134 RESID 24 (E): H 7.300 7.300 8.403 -1.103 RESID 25 (E): N 113.000 113.000 115.479 -2.479 RESID 25 (E): HA 3.830 3.830 3.903 -0.073 RESID 25 (E): C 175.900 175.900 174.483 1.417 RESID 25 (E): CA 57.700 57.700 57.326 0.374 RESID 25 (E): CB 26.500 26.500 27.072 -0.572 RESID 25 (E): H 8.120 8.120 7.876 0.244 RESID 26 (Q): N 117.100 117.100 118.945 -1.845 RESID 26 (Q): HA 4.370 4.370 4.704 -0.334 RESID 26 (Q): CA 54.600 54.600 54.862 -0.262 RESID 26 (Q): CB 29.400 29.400 32.812 -3.412 RESID 26 (Q): H 7.770 7.770 7.359 0.411 RESID 27 (H): HA 6.120 6.120 5.636 0.484 RESID 27 (H): C 174.100 174.100 173.975 0.125 RESID 27 (H): CA 53.900 53.900 53.560 0.340 RESID 28 (S): N 111.900 111.900 118.661 -6.761 RESID 28 (S): C 173.200 173.200 172.230 0.970 RESID 28 (S): CA 57.700 57.700 56.326 1.374 RESID 28 (S): H 8.830 8.830 8.902 -0.072 RESID 29 (L): N 126.000 126.000 118.120 7.880 RESID 29 (L): HA 5.310 5.310 4.731 0.579 RESID 29 (L): CA 55.200 55.200 53.779 1.421 RESID 29 (L): H 8.840 8.840 8.139 0.701 RESID 31 (P): HA 5.070 5.070 4.293 0.777 RESID 31 (P): C 176.300 176.300 176.386 -0.086 RESID 31 (P): CA 62.000 62.000 62.669 -0.669 RESID 31 (P): CB 32.000 32.000 31.039 0.961 RESID 32 (A): N 121.500 121.500 126.584 -5.084 RESID 32 (A): HA 3.860 3.860 2.463 1.397 RESID 32 (A): C 177.600 177.600 177.101 0.499 RESID 32 (A): CA 53.500 53.500 52.843 0.657 RESID 32 (A): CB 17.600 17.600 17.756 -0.156 RESID 32 (A): H 7.940 7.940 8.158 -0.218 RESID 33 (F): N 111.800 111.800 116.203 -4.403 RESID 33 (F): HA 4.540 4.540 4.679 -0.139 RESID 33 (F): C 174.700 174.700 175.513 -0.813 RESID 33 (F): CA 56.400 56.400 57.379 -0.979 RESID 33 (F): CB 37.500 37.500 39.347 -1.847 RESID 33 (F): H 6.970 6.970 7.827 -0.857 RESID 34 (A): N 125.700 125.700 122.311 3.389 RESID 34 (A): HA 4.630 4.630 4.691 -0.061 RESID 34 (A): C 177.700 177.700 175.846 1.854 RESID 34 (A): CA 50.300 50.300 51.289 -0.989 RESID 34 (A): CB 20.200 20.200 21.520 -1.320 RESID 34 (A): H 7.080 7.080 7.887 -0.807 RESID 35 (D): N 124.700 124.700 119.968 4.732 RESID 35 (D): HA 4.500 4.500 4.806 -0.306 RESID 35 (D): C 176.400 176.400 175.465 0.935 RESID 35 (D): CA 55.000 55.000 54.354 0.646 RESID 35 (D): CB 40.100 40.100 42.305 -2.205 RESID 35 (D): H 8.960 8.960 8.452 0.508 RESID 36 (V): N 125.800 125.800 125.363 0.437 RESID 36 (V): CA 61.300 61.300 60.534 0.766 RESID 36 (V): CB 32.100 32.100 31.773 0.327 RESID 36 (V): H 8.700 8.700 8.291 0.409 RESID 37 (P): HA 4.270 4.270 4.369 -0.099 RESID 37 (P): C 175.600 175.600 175.901 -0.301 RESID 37 (P): CA 62.100 62.100 62.587 -0.487 RESID 37 (P): CB 31.400 31.400 32.385 -0.985 RESID 38 (A): N 122.800 122.800 125.731 -2.931 RESID 38 (A): HA 4.230 4.230 3.904 0.326 RESID 38 (A): C 179.100 179.100 178.460 0.640 RESID 38 (A): CA 53.200 53.200 52.918 0.282 RESID 38 (A): CB 18.100 18.100 18.744 -0.644 RESID 38 (A): H 8.380 8.380 8.236 0.144 RESID 39 (G): N 110.000 110.000 111.896 -1.896 RESID 39 (G): C 173.800 173.800 173.849 -0.049 RESID 39 (G): CA 44.600 44.600 44.399 0.201 RESID 39 (G): H 8.880 8.880 8.384 0.496 RESID 40 (W): N 120.300 120.300 122.053 -1.753 RESID 40 (W): C 174.800 174.800 175.048 -0.248 RESID 40 (W): CA 56.100 56.100 55.880 0.220 RESID 40 (W): CB 31.600 31.600 30.976 0.624 RESID 40 (W): H 7.810 7.810 7.171 0.639 RESID 41 (R): N 117.800 117.800 121.240 -3.440 RESID 41 (R): C 174.700 174.700 174.322 0.378 RESID 41 (R): CA 54.000 54.000 55.181 -1.181 RESID 41 (R): CB 32.900 32.900 34.519 -1.619 RESID 41 (R): H 9.260 9.260 8.923 0.337 RESID 42 (V): N 122.400 122.400 127.345 -4.945 RESID 42 (V): HA 4.090 4.090 4.351 -0.261 RESID 42 (V): C 177.900 177.900 176.872 1.028 RESID 42 (V): CA 63.300 63.300 62.712 0.589 RESID 42 (V): CB 32.200 32.200 31.811 0.389 RESID 42 (V): H 8.790 8.790 8.583 0.207 RESID 43 (V): N 119.100 119.100 124.866 -5.766 RESID 43 (V): HA 4.790 4.790 4.122 0.668 RESID 43 (V): C 174.700 174.700 175.226 -0.526 RESID 43 (V): CA 60.600 60.600 64.215 -3.615 RESID 43 (V): CB 33.700 33.700 32.403 1.297 RESID 43 (V): H 9.140 9.140 8.548 0.592 RESID 44 (H): N 119.200 119.200 119.766 -0.566 RESID 44 (H): HA 4.550 4.550 4.674 -0.124 RESID 44 (H): C 173.400 173.400 174.474 -1.074 RESID 44 (H): CA 57.400 57.400 54.674 2.726 RESID 44 (H): CB 32.700 32.700 32.617 0.083 RESID 44 (H): H 7.720 7.720 7.303 0.417 RESID 45 (G): N 111.800 111.800 112.221 -0.421 RESID 45 (G): C 174.600 174.600 173.893 0.707 RESID 45 (G): CA 42.100 42.100 44.670 -2.570 RESID 45 (G): H 7.680 7.680 8.510 -0.830 RESID 46 (E): N 121.400 121.400 119.389 2.011 RESID 46 (E): HA 4.190 4.190 3.628 0.562 RESID 46 (E): C 175.200 175.200 175.692 -0.492 RESID 46 (E): CA 57.000 57.000 57.987 -0.987 RESID 46 (E): CB 30.400 30.400 29.287 1.113 RESID 46 (E): H 8.680 8.680 8.569 0.111 RESID 47 (A): N 126.700 126.700 128.108 -1.408 RESID 47 (A): HA 4.800 4.800 4.564 0.236 RESID 47 (A): C 174.900 174.900 176.063 -1.163 RESID 47 (A): CA 51.000 51.000 50.784 0.216 RESID 47 (A): CB 22.000 22.000 21.753 0.247 RESID 47 (A): H 9.430 9.430 7.922 1.508 RESID 48 (D): N 117.400 117.400 119.570 -2.170 RESID 48 (D): C 175.800 175.800 177.400 -1.600 RESID 48 (D): CA 53.800 53.800 53.894 -0.094 RESID 48 (D): CB 40.900 40.900 41.904 -1.004 RESID 48 (D): H 8.560 8.560 8.503 0.057 RESID 49 (R): N 121.500 121.500 121.672 -0.172 RESID 49 (R): HA 3.360 3.360 3.981 -0.621 RESID 49 (R): C 179.000 179.000 177.894 1.106 RESID 49 (R): CA 60.900 60.900 59.794 1.107 RESID 49 (R): H 9.310 9.310 8.722 0.588 RESID 50 (A): N 119.000 119.000 121.911 -2.911 RESID 50 (A): HA 4.070 4.070 4.157 -0.087 RESID 50 (A): C 180.500 180.500 179.433 1.067 RESID 50 (A): CA 55.200 55.200 54.863 0.337 RESID 50 (A): CB 17.700 17.700 17.955 -0.255 RESID 50 (A): H 8.620 8.620 8.502 0.118 RESID 51 (A): N 121.700 121.700 121.227 0.473 RESID 51 (A): HA 4.330 4.330 4.359 -0.029 RESID 51 (A): C 182.300 182.300 180.080 2.220 RESID 51 (A): CA 54.600 54.600 54.712 -0.112 RESID 51 (A): CB 18.800 18.800 17.997 0.803 RESID 51 (A): H 8.340 8.340 8.553 -0.213 RESID 52 (C): N 117.900 117.900 118.222 -0.322 RESID 52 (C): HA 4.140 4.140 4.177 -0.037 RESID 52 (C): C 176.800 176.800 176.505 0.295 RESID 52 (C): CA 64.500 64.500 61.620 2.880 RESID 52 (C): CB 27.100 27.100 26.592 0.508 RESID 52 (C): H 8.300 8.300 8.131 0.169 RESID 53 (L): N 120.600 120.600 119.680 0.920 RESID 53 (L): HA 4.170 4.170 3.936 0.234 RESID 53 (L): C 179.900 179.900 179.205 0.695 RESID 53 (L): CA 58.100 58.100 57.874 0.226 RESID 53 (L): CB 40.500 40.500 41.731 -1.231 RESID 53 (L): H 8.780 8.780 8.315 0.465 RESID 54 (E): N 120.600 120.600 119.325 1.275 RESID 54 (E): HA 4.120 4.120 4.042 0.078 RESID 54 (E): C 178.300 178.300 178.535 -0.235 RESID 54 (E): CA 59.300 59.300 59.077 0.223 RESID 54 (E): CB 29.400 29.400 29.605 -0.204 RESID 54 (E): H 8.350 8.350 8.436 -0.086 RESID 55 (Y): N 120.800 120.800 122.209 -1.409 RESID 55 (Y): HA 4.150 4.150 3.854 0.296 RESID 55 (Y): CA 61.700 61.700 60.600 1.100 RESID 55 (Y): CB 37.600 37.600 36.903 0.697 RESID 55 (Y): H 7.890 7.890 7.864 0.026 RESID 56 (I): C 176.700 176.700 177.050 -0.350 RESID 56 (I): CB 38.200 38.200 37.689 0.511 RESID 57 (E): N 119.400 119.400 118.884 0.516 RESID 57 (E): HA 4.030 4.030 4.041 -0.011 RESID 57 (E): C 177.700 177.700 178.326 -0.626 RESID 57 (E): CA 58.500 58.500 58.677 -0.177 RESID 57 (E): CB 28.900 28.900 29.889 -0.989 RESID 57 (E): H 8.290 8.290 7.507 0.783 RESID 58 (E): N 115.000 115.000 116.647 -1.647 RESID 58 (E): HA 3.880 3.880 4.217 -0.337 RESID 58 (E): C 177.600 177.600 176.533 1.067 RESID 58 (E): CA 57.700 57.700 57.478 0.222 RESID 58 (E): CB 29.400 29.400 30.602 -1.202 RESID 58 (E): H 7.780 7.780 7.939 -0.159 RESID 59 (H): N 113.700 113.700 118.112 -4.412 RESID 59 (H): CA 58.400 58.400 55.891 2.509 RESID 59 (H): CB 28.000 28.000 27.679 0.321 RESID 59 (H): H 7.420 7.420 7.989 -0.569 RESID 63 (I): CB 38.600 38.600 39.809 -1.209 RESID 68 (L): CA 55.700 55.700 56.172 -0.472 RESID 68 (L): CB 42.100 42.100 42.500 -0.400 RESID 69 (R): N 121.100 121.100 122.520 -1.420 RESID 69 (R): H 8.550 8.550 8.123 0.427 RESID 70 (D): C 176.000 176.000 175.784 0.216 RESID 70 (D): CA 55.600 55.600 54.723 0.877 RESID 70 (D): CB 41.000 41.000 40.389 0.611 RESID 71 (K): N 121.200 121.200 124.105 -2.905 RESID 71 (K): HA 4.220 4.220 4.513 -0.293 RESID 71 (K): C 177.500 177.500 174.459 3.041 RESID 71 (K): CA 57.100 57.100 54.856 2.244 RESID 71 (K): CB 32.600 32.600 34.077 -1.477 RESID 71 (K): H 8.260 8.260 8.127 0.133 RESID 72 (L): N 121.600 121.600 121.032 0.568 RESID 72 (L): CA 55.300 55.300 55.186 0.114 RESID 72 (L): CB 42.100 42.100 42.497 -0.397 RESID 72 (L): H 8.330 8.330 8.425 -0.095 RESID 73 (A): N 123.900 123.900 121.170 2.730 RESID 73 (A): HA 4.410 4.410 3.843 0.567 RESID 73 (A): C 177.900 177.900 178.207 -0.307 RESID 73 (A): CA 52.500 52.500 53.497 -0.997 RESID 73 (A): CB 18.800 18.800 17.398 1.403 RESID 73 (A): H 8.250 8.250 7.879 0.371 RESID 74 (T): N 112.000 112.000 111.872 0.128 RESID 74 (T): HA 4.400 4.400 4.000 0.400 RESID 74 (T): C 175.200 175.200 176.114 -0.914 RESID 74 (T): CA 61.700 61.700 64.149 -2.449 RESID 74 (T): CB 69.700 69.700 68.507 1.194 RESID 74 (T): H 8.160 8.160 8.305 -0.145 RESID 75 (G): N 110.600 110.600 108.298 2.302 RESID 75 (G): C 174.100 174.100 174.213 -0.113 RESID 75 (G): CA 45.400 45.400 44.446 0.954 RESID 75 (G): H 8.540 8.540 8.319 0.221 RESID 76 (R): N 120.100 120.100 121.165 -1.065 RESID 76 (R): HA 4.370 4.370 4.486 -0.116 RESID 76 (R): C 176.600 176.600 175.744 0.856 RESID 76 (R): CA 56.000 56.000 55.630 0.369 RESID 76 (R): CB 30.400 30.400 28.684 1.716 RESID 76 (R): H 8.340 8.340 7.656 0.684 RESID 77 (G): N 109.400 109.400 113.115 -3.715 RESID 77 (G): C 173.800 173.800 173.544 0.256 RESID 77 (G): CA 44.900 44.900 45.444 -0.544 RESID 77 (G): H 8.560 8.560 8.340 0.220 RESID 78 (F): N 119.200 119.200 121.510 -2.310 RESID 78 (F): C 175.500 175.500 173.901 1.599 RESID 78 (F): CA 57.800 57.800 56.942 0.858 RESID 78 (F): CB 39.300 39.300 41.661 -2.361 RESID 78 (F): H 8.270 8.270 8.098 0.172 RESID 79 (D): N 121.400 121.400 127.428 -6.028 RESID 79 (D): HA 4.630 4.630 4.647 -0.017 RESID 79 (D): C 175.000 175.000 174.118 0.882 RESID 79 (D): CA 54.300 54.300 53.794 0.506 RESID 79 (D): CB 40.700 40.700 41.728 -1.028 RESID 79 (D): H 8.540 8.540 7.923 0.617 N HA C CA CB H RESID 3 (G): -2.251 ----- 0.971 0.445 ----- 1.021 RESID 4 (S): -7.370 0.006 -0.814 -0.815 -0.059 -0.268 RESID 5 (M): ----- -0.170 0.109 6.426 0.511 ----- RESID 6 (S): 7.311 -0.154 0.471 0.697 -2.243 0.981 RESID 7 (I): -1.850 0.111 ----- 0.207 3.207 -0.148 RESID 8 (N): -3.313 ----- ----- 0.364 -0.886 0.918 RESID 13 (D): ----- 0.303 0.167 -1.467 -0.322 ----- RESID 14 (N): 4.723 ----- 0.267 1.546 1.635 0.457 RESID 15 (G): -0.262 ----- -2.449 0.118 ----- 0.318 RESID 16 (S): -4.670 0.273 -1.044 -2.589 -0.324 -0.574 RESID 17 (F): 2.722 ----- ----- 0.288 6.782 1.582 RESID 18 (F): -0.680 1.306 3.558 0.361 1.884 2.321 RESID 19 (V): -1.723 ----- 1.281 2.329 -0.861 0.121 RESID 20 (L): -2.057 1.039 2.517 -1.570 ----- 0.370 RESID 21 (V): -13.647 0.630 0.434 -0.739 ----- 0.068 RESID 22 (N): -6.954 ----- 1.829 -2.654 ----- -1.606 RESID 23 (D): -5.641 0.035 0.145 -1.057 -1.366 -0.966 RESID 24 (E): -0.100 0.121 -0.590 -1.054 0.134 -1.103 RESID 25 (E): -2.479 -0.073 1.417 0.374 -0.572 0.244 RESID 26 (Q): -1.845 -0.334 ----- -0.262 -3.412 0.411 RESID 27 (H): ----- 0.484 0.125 0.340 ----- ----- RESID 28 (S): -6.761 ----- 0.970 1.374 ----- -0.072 RESID 29 (L): 7.880 0.579 ----- 1.421 ----- 0.701 RESID 31 (P): ----- 0.777 -0.086 -0.669 0.961 ----- RESID 32 (A): -5.084 1.397 0.499 0.657 -0.156 -0.218 RESID 33 (F): -4.403 -0.139 -0.813 -0.979 -1.847 -0.857 RESID 34 (A): 3.389 -0.061 1.854 -0.989 -1.320 -0.807 RESID 35 (D): 4.732 -0.306 0.935 0.646 -2.205 0.508 RESID 36 (V): 0.437 ----- ----- 0.766 0.327 0.409 RESID 37 (P): ----- -0.099 -0.301 -0.487 -0.985 ----- RESID 38 (A): -2.931 0.326 0.640 0.282 -0.644 0.144 RESID 39 (G): -1.896 ----- -0.049 0.201 ----- 0.496 RESID 40 (W): -1.753 ----- -0.248 0.220 0.624 0.639 RESID 41 (R): -3.440 ----- 0.378 -1.181 -1.619 0.337 RESID 42 (V): -4.945 -0.261 1.028 0.589 0.389 0.207 RESID 43 (V): -5.766 0.668 -0.526 -3.615 1.297 0.592 RESID 44 (H): -0.566 -0.124 -1.074 2.726 0.083 0.417 RESID 45 (G): -0.421 ----- 0.707 -2.570 ----- -0.830 RESID 46 (E): 2.011 0.562 -0.492 -0.987 1.113 0.111 RESID 47 (A): -1.408 0.236 -1.163 0.216 0.247 1.508 RESID 48 (D): -2.170 ----- -1.600 -0.094 -1.004 0.057 RESID 49 (R): -0.172 -0.621 1.106 1.107 ----- 0.588 RESID 50 (A): -2.911 -0.087 1.067 0.337 -0.255 0.118 RESID 51 (A): 0.473 -0.029 2.220 -0.112 0.803 -0.213 RESID 52 (C): -0.322 -0.037 0.295 2.880 0.508 0.169 RESID 53 (L): 0.920 0.234 0.695 0.226 -1.231 0.465 RESID 54 (E): 1.275 0.078 -0.235 0.223 -0.204 -0.086 RESID 55 (Y): -1.409 0.296 ----- 1.100 0.697 0.026 RESID 56 (I): ----- ----- -0.350 ----- 0.511 ----- RESID 57 (E): 0.516 -0.011 -0.626 -0.177 -0.989 0.783 RESID 58 (E): -1.647 -0.337 1.067 0.222 -1.202 -0.159 RESID 59 (H): -4.412 ----- ----- 2.509 0.321 -0.569 RESID 63 (I): ----- ----- ----- ----- -1.209 ----- RESID 68 (L): ----- ----- ----- -0.472 -0.400 ----- RESID 69 (R): -1.420 ----- ----- ----- ----- 0.427 RESID 70 (D): ----- ----- 0.216 0.877 0.611 ----- RESID 71 (K): -2.905 -0.293 3.041 2.244 -1.477 0.133 RESID 72 (L): 0.568 ----- ----- 0.114 -0.397 -0.095 RESID 73 (A): 2.730 0.567 -0.307 -0.997 1.403 0.371 RESID 74 (T): 0.128 0.400 -0.914 -2.449 1.194 -0.145 RESID 75 (G): 2.302 ----- -0.113 0.954 ----- 0.221 RESID 76 (R): -1.065 -0.116 0.856 0.369 1.716 0.684 RESID 77 (G): -3.715 ----- 0.256 -0.544 ----- 0.220 RESID 78 (F): -2.310 ----- 1.599 0.858 -2.361 0.172 RESID 79 (D): -6.028 -0.017 0.882 0.506 -1.028 0.617 DATA CS_STAT_INFO N RMS: 3.922 ppm Count: 56 Average Difference: 1.475 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 51 Average Difference: -0.136 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 53 Average Difference: -0.374 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.941 ppm Count: 63 Average Difference: 0.018 +/- 1.956 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 52 Average Difference: 0.036 +/- 1.591 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 56 Average Difference: -0.200 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.303 -8.803 RESID 2 (P): CB 32.200 32.200 32.844 -0.644 RESID 3 (G): N 109.800 109.800 110.685 -0.885 RESID 3 (G): C 174.100 174.100 174.568 -0.468 RESID 3 (G): CA 45.100 45.100 44.642 0.458 RESID 3 (G): H 8.800 8.800 8.528 0.272 RESID 4 (S): N 115.200 115.200 119.363 -4.163 RESID 4 (S): HA 4.510 4.510 4.599 -0.089 RESID 4 (S): C 174.400 174.400 175.193 -0.793 RESID 4 (S): CA 58.200 58.200 57.861 0.339 RESID 4 (S): CB 63.500 63.500 64.467 -0.967 RESID 4 (S): H 8.280 8.280 7.817 0.463 RESID 5 (M): HA 4.200 4.200 4.404 -0.204 RESID 5 (M): C 175.800 175.800 176.318 -0.518 RESID 5 (M): CA 61.900 61.900 57.032 4.868 RESID 5 (M): CB 32.900 32.900 32.683 0.217 RESID 6 (S): N 119.700 119.700 115.566 4.134 RESID 6 (S): HA 4.550 4.550 4.703 -0.153 RESID 6 (S): C 174.100 174.100 174.285 -0.185 RESID 6 (S): CA 57.700 57.700 57.840 -0.140 RESID 6 (S): CB 63.500 63.500 63.789 -0.289 RESID 6 (S): H 8.530 8.530 7.995 0.535 RESID 7 (I): N 122.400 122.400 125.155 -2.755 RESID 7 (I): HA 4.240 4.240 4.261 -0.021 RESID 7 (I): CA 60.500 60.500 60.215 0.285 RESID 7 (I): CB 38.800 38.800 38.241 0.559 RESID 7 (I): H 8.360 8.360 8.552 -0.192 RESID 8 (N): N 123.600 123.600 124.200 -0.600 RESID 8 (N): CA 51.000 51.000 53.599 -2.599 RESID 8 (N): CB 38.800 38.800 37.430 1.370 RESID 8 (N): H 8.700 8.700 8.747 -0.047 RESID 13 (D): HA 4.620 4.620 4.390 0.230 RESID 13 (D): C 176.800 176.800 177.194 -0.394 RESID 13 (D): CA 55.700 55.700 56.233 -0.533 RESID 13 (D): CB 40.900 40.900 41.020 -0.120 RESID 14 (N): N 117.700 117.700 116.277 1.423 RESID 14 (N): C 175.600 175.600 176.334 -0.734 RESID 14 (N): CA 53.300 53.300 53.943 -0.643 RESID 14 (N): CB 39.100 39.100 37.492 1.608 RESID 14 (N): H 8.720 8.720 8.502 0.218 RESID 15 (G): N 107.500 107.500 106.854 0.646 RESID 15 (G): C 172.600 172.600 174.094 -1.494 RESID 15 (G): CA 45.100 45.100 44.679 0.421 RESID 15 (G): H 8.160 8.160 7.790 0.370 RESID 16 (S): N 114.000 114.000 117.492 -3.492 RESID 16 (S): HA 4.710 4.710 4.478 0.232 RESID 16 (S): C 174.100 174.100 174.774 -0.674 RESID 16 (S): CA 57.300 57.300 58.901 -1.601 RESID 16 (S): CB 64.200 64.200 63.499 0.701 RESID 16 (S): H 7.780 7.780 7.696 0.084 RESID 17 (F): N 123.000 123.000 123.267 -0.267 RESID 17 (F): CA 57.700 57.700 57.326 0.374 RESID 17 (F): CB 46.000 46.000 39.482 6.518 RESID 17 (F): H 9.570 9.570 8.173 1.397 RESID 18 (F): N 114.900 114.900 115.648 -0.748 RESID 18 (F): HA 5.760 5.760 4.534 1.226 RESID 18 (F): C 177.000 177.000 173.237 3.763 RESID 18 (F): CA 55.400 55.400 55.270 0.130 RESID 18 (F): CB 44.200 44.200 41.716 2.484 RESID 18 (F): H 9.680 9.680 7.100 2.580 RESID 19 (V): N 117.000 117.000 120.610 -3.610 RESID 19 (V): C 175.000 175.000 173.898 1.102 RESID 19 (V): CA 62.400 62.400 60.621 1.778 RESID 19 (V): CB 33.000 33.000 34.776 -1.776 RESID 19 (V): H 8.720 8.720 8.601 0.119 RESID 20 (L): N 126.400 126.400 128.681 -2.281 RESID 20 (L): HA 5.870 5.870 4.950 0.920 RESID 20 (L): C 176.800 176.800 174.392 2.408 RESID 20 (L): CA 52.000 52.000 53.086 -1.086 RESID 20 (L): H 9.490 9.490 9.291 0.199 RESID 21 (V): N 114.200 114.200 124.490 -10.290 RESID 21 (V): HA 5.740 5.740 5.269 0.471 RESID 21 (V): C 174.600 174.600 174.756 -0.156 RESID 21 (V): CA 59.100 59.100 60.625 -1.525 RESID 21 (V): H 9.210 9.210 9.144 0.066 RESID 22 (N): N 121.000 121.000 125.742 -4.742 RESID 22 (N): C 177.500 177.500 176.183 1.317 RESID 22 (N): CA 49.600 49.600 51.976 -2.376 RESID 22 (N): H 7.390 7.390 8.472 -1.082 RESID 23 (D): N 117.600 117.600 121.886 -4.286 RESID 23 (D): HA 4.500 4.500 4.355 0.145 RESID 23 (D): C 176.500 176.500 176.995 -0.495 RESID 23 (D): CA 56.100 56.100 57.300 -1.200 RESID 23 (D): CB 39.700 39.700 41.019 -1.319 RESID 23 (D): H 8.380 8.380 8.952 -0.572 RESID 24 (E): N 117.900 117.900 117.997 -0.097 RESID 24 (E): HA 4.440 4.440 4.237 0.203 RESID 24 (E): C 175.100 175.100 175.800 -0.700 RESID 24 (E): CA 55.400 55.400 56.416 -1.016 RESID 24 (E): CB 29.100 29.100 29.097 0.003 RESID 24 (E): H 7.300 7.300 8.504 -1.204 RESID 25 (E): N 113.000 113.000 114.573 -1.573 RESID 25 (E): HA 3.830 3.830 3.995 -0.165 RESID 25 (E): C 175.900 175.900 174.898 1.002 RESID 25 (E): CA 57.700 57.700 57.116 0.584 RESID 25 (E): CB 26.500 26.500 26.901 -0.401 RESID 25 (E): H 8.120 8.120 8.107 0.013 RESID 26 (Q): N 117.100 117.100 117.864 -0.764 RESID 26 (Q): HA 4.370 4.370 4.181 0.189 RESID 26 (Q): CA 54.600 54.600 55.913 -1.313 RESID 26 (Q): CB 29.400 29.400 29.240 0.160 RESID 26 (Q): H 7.770 7.770 7.737 0.033 RESID 27 (H): HA 6.120 6.120 5.565 0.555 RESID 27 (H): C 174.100 174.100 174.571 -0.471 RESID 27 (H): CA 53.900 53.900 54.475 -0.575 RESID 28 (S): N 111.900 111.900 118.894 -6.994 RESID 28 (S): C 173.200 173.200 172.415 0.785 RESID 28 (S): CA 57.700 57.700 57.766 -0.066 RESID 28 (S): H 8.830 8.830 9.160 -0.330 RESID 29 (L): N 126.000 126.000 117.740 8.260 RESID 29 (L): HA 5.310 5.310 4.763 0.547 RESID 29 (L): CA 55.200 55.200 53.428 1.772 RESID 29 (L): H 8.840 8.840 8.221 0.619 RESID 31 (P): HA 5.070 5.070 4.401 0.669 RESID 31 (P): C 176.300 176.300 176.363 -0.063 RESID 31 (P): CA 62.000 62.000 62.687 -0.687 RESID 31 (P): CB 32.000 32.000 31.438 0.562 RESID 32 (A): N 121.500 121.500 126.290 -4.790 RESID 32 (A): HA 3.860 3.860 3.643 0.217 RESID 32 (A): C 177.600 177.600 177.134 0.466 RESID 32 (A): CA 53.500 53.500 53.024 0.476 RESID 32 (A): CB 17.600 17.600 17.899 -0.299 RESID 32 (A): H 7.940 7.940 7.919 0.021 RESID 33 (F): N 111.800 111.800 116.299 -4.499 RESID 33 (F): HA 4.540 4.540 4.574 -0.034 RESID 33 (F): C 174.700 174.700 174.813 -0.113 RESID 33 (F): CA 56.400 56.400 57.381 -0.981 RESID 33 (F): CB 37.500 37.500 39.007 -1.507 RESID 33 (F): H 6.970 6.970 7.709 -0.739 RESID 34 (A): N 125.700 125.700 122.470 3.230 RESID 34 (A): HA 4.630 4.630 4.589 0.041 RESID 34 (A): C 177.700 177.700 175.524 2.176 RESID 34 (A): CA 50.300 50.300 51.310 -1.010 RESID 34 (A): CB 20.200 20.200 21.346 -1.146 RESID 34 (A): H 7.080 7.080 7.507 -0.427 RESID 35 (D): N 124.700 124.700 120.583 4.117 RESID 35 (D): HA 4.500 4.500 4.772 -0.272 RESID 35 (D): C 176.400 176.400 175.452 0.948 RESID 35 (D): CA 55.000 55.000 54.616 0.384 RESID 35 (D): CB 40.100 40.100 41.433 -1.333 RESID 35 (D): H 8.960 8.960 8.470 0.490 RESID 36 (V): N 125.800 125.800 125.697 0.103 RESID 36 (V): CA 61.300 61.300 58.765 2.535 RESID 36 (V): CB 32.100 32.100 33.354 -1.254 RESID 36 (V): H 8.700 8.700 8.431 0.269 RESID 37 (P): HA 4.270 4.270 4.546 -0.276 RESID 37 (P): C 175.600 175.600 176.279 -0.679 RESID 37 (P): CA 62.100 62.100 63.061 -0.961 RESID 37 (P): CB 31.400 31.400 31.087 0.313 RESID 38 (A): N 122.800 122.800 127.067 -4.267 RESID 38 (A): HA 4.230 4.230 3.189 1.041 RESID 38 (A): C 179.100 179.100 178.241 0.859 RESID 38 (A): CA 53.200 53.200 52.966 0.234 RESID 38 (A): CB 18.100 18.100 18.939 -0.839 RESID 38 (A): H 8.380 8.380 8.237 0.143 RESID 39 (G): N 110.000 110.000 107.765 2.235 RESID 39 (G): C 173.800 173.800 173.465 0.335 RESID 39 (G): CA 44.600 44.600 44.496 0.104 RESID 39 (G): H 8.880 8.880 8.037 0.843 RESID 40 (W): N 120.300 120.300 119.441 0.859 RESID 40 (W): C 174.800 174.800 175.564 -0.764 RESID 40 (W): CA 56.100 56.100 55.697 0.403 RESID 40 (W): CB 31.600 31.600 30.073 1.527 RESID 40 (W): H 7.810 7.810 6.404 1.406 RESID 41 (R): N 117.800 117.800 119.297 -1.497 RESID 41 (R): C 174.700 174.700 174.697 0.003 RESID 41 (R): CA 54.000 54.000 55.166 -1.166 RESID 41 (R): CB 32.900 32.900 33.418 -0.518 RESID 41 (R): H 9.260 9.260 9.128 0.132 RESID 42 (V): N 122.400 122.400 125.506 -3.106 RESID 42 (V): HA 4.090 4.090 4.074 0.016 RESID 42 (V): C 177.900 177.900 175.009 2.891 RESID 42 (V): CA 63.300 63.300 61.594 1.706 RESID 42 (V): CB 32.200 32.200 32.444 -0.244 RESID 42 (V): H 8.790 8.790 8.951 -0.161 RESID 43 (V): N 119.100 119.100 127.705 -8.605 RESID 43 (V): HA 4.790 4.790 3.988 0.802 RESID 43 (V): C 174.700 174.700 176.098 -1.398 RESID 43 (V): CA 60.600 60.600 64.724 -4.124 RESID 43 (V): CB 33.700 33.700 32.450 1.250 RESID 43 (V): H 9.140 9.140 8.725 0.415 RESID 44 (H): N 119.200 119.200 115.867 3.333 RESID 44 (H): HA 4.550 4.550 5.002 -0.452 RESID 44 (H): C 173.400 173.400 174.858 -1.458 RESID 44 (H): CA 57.400 57.400 55.169 2.231 RESID 44 (H): CB 32.700 32.700 33.533 -0.833 RESID 44 (H): H 7.720 7.720 7.814 -0.094 RESID 45 (G): N 111.800 111.800 110.380 1.420 RESID 45 (G): C 174.600 174.600 174.123 0.477 RESID 45 (G): CA 42.100 42.100 44.733 -2.633 RESID 45 (G): H 7.680 7.680 8.294 -0.614 RESID 46 (E): N 121.400 121.400 117.011 4.389 RESID 46 (E): HA 4.190 4.190 3.547 0.643 RESID 46 (E): C 175.200 175.200 175.559 -0.359 RESID 46 (E): CA 57.000 57.000 57.066 -0.066 RESID 46 (E): CB 30.400 30.400 29.038 1.361 RESID 46 (E): H 8.680 8.680 8.523 0.157 RESID 47 (A): N 126.700 126.700 124.715 1.985 RESID 47 (A): HA 4.800 4.800 4.489 0.311 RESID 47 (A): C 174.900 174.900 176.038 -1.138 RESID 47 (A): CA 51.000 51.000 51.174 -0.174 RESID 47 (A): CB 22.000 22.000 21.403 0.597 RESID 47 (A): H 9.430 9.430 7.920 1.510 RESID 48 (D): N 117.400 117.400 119.284 -1.884 RESID 48 (D): C 175.800 175.800 177.246 -1.446 RESID 48 (D): CA 53.800 53.800 53.560 0.240 RESID 48 (D): CB 40.900 40.900 42.329 -1.429 RESID 48 (D): H 8.560 8.560 8.491 0.069 RESID 49 (R): N 121.500 121.500 120.902 0.598 RESID 49 (R): HA 3.360 3.360 4.021 -0.661 RESID 49 (R): C 179.000 179.000 177.991 1.009 RESID 49 (R): CA 60.900 60.900 59.484 1.416 RESID 49 (R): H 9.310 9.310 8.773 0.537 RESID 50 (A): N 119.000 119.000 120.904 -1.904 RESID 50 (A): HA 4.070 4.070 4.050 0.020 RESID 50 (A): C 180.500 180.500 179.159 1.341 RESID 50 (A): CA 55.200 55.200 55.117 0.083 RESID 50 (A): CB 17.700 17.700 17.967 -0.267 RESID 50 (A): H 8.620 8.620 8.494 0.126 RESID 51 (A): N 121.700 121.700 121.618 0.082 RESID 51 (A): HA 4.330 4.330 4.412 -0.082 RESID 51 (A): C 182.300 182.300 179.765 2.535 RESID 51 (A): CA 54.600 54.600 54.648 -0.048 RESID 51 (A): CB 18.800 18.800 18.103 0.697 RESID 51 (A): H 8.340 8.340 7.739 0.601 RESID 52 (C): N 117.900 117.900 117.624 0.276 RESID 52 (C): HA 4.140 4.140 3.881 0.259 RESID 52 (C): C 176.800 176.800 176.371 0.429 RESID 52 (C): CA 64.500 64.500 61.911 2.589 RESID 52 (C): CB 27.100 27.100 26.648 0.452 RESID 52 (C): H 8.300 8.300 7.936 0.364 RESID 53 (L): N 120.600 120.600 119.451 1.149 RESID 53 (L): HA 4.170 4.170 4.099 0.071 RESID 53 (L): C 179.900 179.900 179.485 0.415 RESID 53 (L): CA 58.100 58.100 57.799 0.301 RESID 53 (L): CB 40.500 40.500 41.891 -1.391 RESID 53 (L): H 8.780 8.780 8.156 0.624 RESID 54 (E): N 120.600 120.600 119.206 1.394 RESID 54 (E): HA 4.120 4.120 3.971 0.149 RESID 54 (E): C 178.300 178.300 178.860 -0.560 RESID 54 (E): CA 59.300 59.300 58.692 0.608 RESID 54 (E): CB 29.400 29.400 28.756 0.644 RESID 54 (E): H 8.350 8.350 8.550 -0.200 RESID 55 (Y): N 120.800 120.800 120.454 0.346 RESID 55 (Y): HA 4.150 4.150 4.031 0.119 RESID 55 (Y): CA 61.700 61.700 59.994 1.706 RESID 55 (Y): CB 37.600 37.600 36.515 1.085 RESID 55 (Y): H 7.890 7.890 8.055 -0.165 RESID 56 (I): C 176.700 176.700 177.028 -0.328 RESID 56 (I): CB 38.200 38.200 37.776 0.424 RESID 57 (E): N 119.400 119.400 118.275 1.125 RESID 57 (E): HA 4.030 4.030 4.076 -0.046 RESID 57 (E): C 177.700 177.700 178.258 -0.558 RESID 57 (E): CA 58.500 58.500 58.445 0.055 RESID 57 (E): CB 28.900 28.900 29.602 -0.702 RESID 57 (E): H 8.290 8.290 7.754 0.536 RESID 58 (E): N 115.000 115.000 117.225 -2.225 RESID 58 (E): HA 3.880 3.880 4.168 -0.288 RESID 58 (E): C 177.600 177.600 177.329 0.271 RESID 58 (E): CA 57.700 57.700 57.791 -0.091 RESID 58 (E): CB 29.400 29.400 30.395 -0.995 RESID 58 (E): H 7.780 7.780 7.834 -0.054 RESID 59 (H): N 113.700 113.700 117.053 -3.353 RESID 59 (H): CA 58.400 58.400 58.711 -0.311 RESID 59 (H): CB 28.000 28.000 28.748 -0.748 RESID 59 (H): H 7.420 7.420 8.318 -0.898 RESID 63 (I): CB 38.600 38.600 39.373 -0.773 RESID 68 (L): CA 55.700 55.700 56.385 -0.685 RESID 68 (L): CB 42.100 42.100 42.182 -0.082 RESID 69 (R): N 121.100 121.100 120.100 1.000 RESID 69 (R): H 8.550 8.550 7.635 0.915 RESID 70 (D): C 176.000 176.000 175.587 0.413 RESID 70 (D): CA 55.600 55.600 55.367 0.233 RESID 70 (D): CB 41.000 41.000 41.361 -0.361 RESID 71 (K): N 121.200 121.200 125.355 -4.155 RESID 71 (K): HA 4.220 4.220 4.250 -0.030 RESID 71 (K): C 177.500 177.500 175.236 2.264 RESID 71 (K): CA 57.100 57.100 56.605 0.495 RESID 71 (K): CB 32.600 32.600 30.750 1.850 RESID 71 (K): H 8.260 8.260 8.829 -0.569 RESID 72 (L): N 121.600 121.600 119.990 1.610 RESID 72 (L): CA 55.300 55.300 55.945 -0.645 RESID 72 (L): CB 42.100 42.100 43.695 -1.595 RESID 72 (L): H 8.330 8.330 8.246 0.084 RESID 73 (A): N 123.900 123.900 121.459 2.441 RESID 73 (A): HA 4.410 4.410 4.593 -0.183 RESID 73 (A): C 177.900 177.900 175.895 2.005 RESID 73 (A): CA 52.500 52.500 51.713 0.787 RESID 73 (A): CB 18.800 18.800 20.326 -1.526 RESID 73 (A): H 8.250 8.250 7.484 0.765 RESID 74 (T): N 112.000 112.000 111.969 0.031 RESID 74 (T): HA 4.400 4.400 4.632 -0.232 RESID 74 (T): C 175.200 175.200 175.213 -0.013 RESID 74 (T): CA 61.700 61.700 62.099 -0.398 RESID 74 (T): CB 69.700 69.700 71.052 -1.352 RESID 74 (T): H 8.160 8.160 8.272 -0.112 RESID 75 (G): N 110.600 110.600 110.209 0.391 RESID 75 (G): C 174.100 174.100 172.708 1.392 RESID 75 (G): CA 45.400 45.400 44.710 0.690 RESID 75 (G): H 8.540 8.540 7.916 0.624 RESID 76 (R): N 120.100 120.100 118.975 1.125 RESID 76 (R): HA 4.370 4.370 4.647 -0.277 RESID 76 (R): C 176.600 176.600 175.234 1.366 RESID 76 (R): CA 56.000 56.000 55.383 0.617 RESID 76 (R): CB 30.400 30.400 31.676 -1.276 RESID 76 (R): H 8.340 8.340 8.514 -0.174 RESID 77 (G): N 109.400 109.400 110.271 -0.871 RESID 77 (G): C 173.800 173.800 172.882 0.918 RESID 77 (G): CA 44.900 44.900 45.169 -0.269 RESID 77 (G): H 8.560 8.560 8.362 0.198 RESID 78 (F): N 119.200 119.200 122.301 -3.101 RESID 78 (F): C 175.500 175.500 175.210 0.290 RESID 78 (F): CA 57.800 57.800 58.289 -0.489 RESID 78 (F): CB 39.300 39.300 41.444 -2.143 RESID 78 (F): H 8.270 8.270 8.865 -0.595 RESID 79 (D): N 121.400 121.400 119.656 1.744 RESID 79 (D): HA 4.630 4.630 4.033 0.597 RESID 79 (D): C 175.000 175.000 174.844 0.156 RESID 79 (D): CA 54.300 54.300 55.462 -1.162 RESID 79 (D): CB 40.700 40.700 39.800 0.900 RESID 79 (D): H 8.540 8.540 7.404 1.136 N HA C CA CB H RESID 3 (G): -0.885 ----- -0.468 0.458 ----- 0.272 RESID 4 (S): -4.163 -0.089 -0.793 0.339 -0.967 0.463 RESID 5 (M): ----- -0.204 -0.518 4.868 0.217 ----- RESID 6 (S): 4.134 -0.153 -0.185 -0.140 -0.289 0.535 RESID 7 (I): -2.755 -0.021 ----- 0.285 0.559 -0.192 RESID 8 (N): -0.600 ----- ----- -2.599 1.370 -0.047 RESID 13 (D): ----- 0.230 -0.394 -0.533 -0.120 ----- RESID 14 (N): 1.423 ----- -0.734 -0.643 1.608 0.218 RESID 15 (G): 0.646 ----- -1.494 0.421 ----- 0.370 RESID 16 (S): -3.492 0.232 -0.674 -1.601 0.701 0.084 RESID 17 (F): -0.267 ----- ----- 0.374 6.518 1.397 RESID 18 (F): -0.748 1.226 3.763 0.130 2.484 2.580 RESID 19 (V): -3.610 ----- 1.102 1.778 -1.776 0.119 RESID 20 (L): -2.281 0.920 2.408 -1.086 ----- 0.199 RESID 21 (V): -10.290 0.471 -0.156 -1.525 ----- 0.066 RESID 22 (N): -4.742 ----- 1.317 -2.376 ----- -1.082 RESID 23 (D): -4.286 0.145 -0.495 -1.200 -1.319 -0.572 RESID 24 (E): -0.097 0.203 -0.700 -1.016 0.003 -1.204 RESID 25 (E): -1.573 -0.165 1.002 0.584 -0.401 0.013 RESID 26 (Q): -0.764 0.189 ----- -1.313 0.160 0.033 RESID 27 (H): ----- 0.555 -0.471 -0.575 ----- ----- RESID 28 (S): -6.994 ----- 0.785 -0.066 ----- -0.330 RESID 29 (L): 8.260 0.547 ----- 1.772 ----- 0.619 RESID 31 (P): ----- 0.669 -0.063 -0.687 0.562 ----- RESID 32 (A): -4.790 0.217 0.466 0.476 -0.299 0.021 RESID 33 (F): -4.499 -0.034 -0.113 -0.981 -1.507 -0.739 RESID 34 (A): 3.230 0.041 2.176 -1.010 -1.146 -0.427 RESID 35 (D): 4.117 -0.272 0.948 0.384 -1.333 0.490 RESID 36 (V): 0.103 ----- ----- 2.535 -1.254 0.269 RESID 37 (P): ----- -0.276 -0.679 -0.961 0.313 ----- RESID 38 (A): -4.267 1.041 0.859 0.234 -0.839 0.143 RESID 39 (G): 2.235 ----- 0.335 0.104 ----- 0.843 RESID 40 (W): 0.859 ----- -0.764 0.403 1.527 1.406 RESID 41 (R): -1.497 ----- 0.003 -1.166 -0.518 0.132 RESID 42 (V): -3.106 0.016 2.891 1.706 -0.244 -0.161 RESID 43 (V): -8.605 0.802 -1.398 -4.124 1.250 0.415 RESID 44 (H): 3.333 -0.452 -1.458 2.231 -0.833 -0.094 RESID 45 (G): 1.420 ----- 0.477 -2.633 ----- -0.614 RESID 46 (E): 4.389 0.643 -0.359 -0.066 1.361 0.157 RESID 47 (A): 1.985 0.311 -1.138 -0.174 0.597 1.510 RESID 48 (D): -1.884 ----- -1.446 0.240 -1.429 0.069 RESID 49 (R): 0.598 -0.661 1.009 1.416 ----- 0.537 RESID 50 (A): -1.904 0.020 1.341 0.083 -0.267 0.126 RESID 51 (A): 0.082 -0.082 2.535 -0.048 0.697 0.601 RESID 52 (C): 0.276 0.259 0.429 2.589 0.452 0.364 RESID 53 (L): 1.149 0.071 0.415 0.301 -1.391 0.624 RESID 54 (E): 1.394 0.149 -0.560 0.608 0.644 -0.200 RESID 55 (Y): 0.346 0.119 ----- 1.706 1.085 -0.165 RESID 56 (I): ----- ----- -0.328 ----- 0.424 ----- RESID 57 (E): 1.125 -0.046 -0.558 0.055 -0.702 0.536 RESID 58 (E): -2.225 -0.288 0.271 -0.091 -0.995 -0.054 RESID 59 (H): -3.353 ----- ----- -0.311 -0.748 -0.898 RESID 63 (I): ----- ----- ----- ----- -0.773 ----- RESID 68 (L): ----- ----- ----- -0.685 -0.082 ----- RESID 69 (R): 1.000 ----- ----- ----- ----- 0.915 RESID 70 (D): ----- ----- 0.413 0.233 -0.361 ----- RESID 71 (K): -4.155 -0.030 2.264 0.495 1.850 -0.569 RESID 72 (L): 1.610 ----- ----- -0.645 -1.595 0.084 RESID 73 (A): 2.441 -0.183 2.005 0.787 -1.526 0.765 RESID 74 (T): 0.031 -0.232 -0.013 -0.398 -1.352 -0.112 RESID 75 (G): 0.391 ----- 1.392 0.690 ----- 0.624 RESID 76 (R): 1.125 -0.277 1.366 0.617 -1.276 -0.174 RESID 77 (G): -0.871 ----- 0.918 -0.269 ----- 0.198 RESID 78 (F): -3.101 ----- 0.290 -0.489 -2.143 -0.595 RESID 79 (D): 1.744 0.597 0.156 -1.162 0.900 1.136 DATA CS_STAT_INFO N RMS: 3.355 ppm Count: 56 Average Difference: 0.756 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 51 Average Difference: -0.085 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 53 Average Difference: -0.328 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.749 ppm Count: 63 Average Difference: 0.166 +/- 1.755 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 52 Average Difference: 0.055 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 56 Average Difference: -0.191 +/- 0.657 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.665 -9.165 RESID 2 (P): CB 32.200 32.200 31.282 0.918 RESID 3 (G): N 109.800 109.800 112.434 -2.634 RESID 3 (G): C 174.100 174.100 174.490 -0.390 RESID 3 (G): CA 45.100 45.100 44.897 0.203 RESID 3 (G): H 8.800 8.800 8.160 0.640 RESID 4 (S): N 115.200 115.200 120.955 -5.755 RESID 4 (S): HA 4.510 4.510 4.332 0.178 RESID 4 (S): C 174.400 174.400 175.770 -1.370 RESID 4 (S): CA 58.200 58.200 58.084 0.116 RESID 4 (S): CB 63.500 63.500 64.159 -0.659 RESID 4 (S): H 8.280 8.280 8.171 0.109 RESID 5 (M): HA 4.200 4.200 4.240 -0.040 RESID 5 (M): C 175.800 175.800 176.260 -0.460 RESID 5 (M): CA 61.900 61.900 57.369 4.531 RESID 5 (M): CB 32.900 32.900 33.290 -0.390 RESID 6 (S): N 119.700 119.700 109.710 9.990 RESID 6 (S): HA 4.550 4.550 4.624 -0.074 RESID 6 (S): C 174.100 174.100 172.961 1.139 RESID 6 (S): CA 57.700 57.700 57.739 -0.039 RESID 6 (S): CB 63.500 63.500 63.416 0.084 RESID 6 (S): H 8.530 8.530 7.821 0.709 RESID 7 (I): N 122.400 122.400 122.555 -0.155 RESID 7 (I): HA 4.240 4.240 4.389 -0.149 RESID 7 (I): CA 60.500 60.500 60.590 -0.090 RESID 7 (I): CB 38.800 38.800 40.428 -1.628 RESID 7 (I): H 8.360 8.360 8.135 0.225 RESID 8 (N): N 123.600 123.600 122.802 0.798 RESID 8 (N): CA 51.000 51.000 52.698 -1.698 RESID 8 (N): CB 38.800 38.800 39.359 -0.559 RESID 8 (N): H 8.700 8.700 8.495 0.205 RESID 13 (D): HA 4.620 4.620 4.211 0.409 RESID 13 (D): C 176.800 176.800 176.847 -0.047 RESID 13 (D): CA 55.700 55.700 56.760 -1.060 RESID 13 (D): CB 40.900 40.900 40.581 0.319 RESID 14 (N): N 117.700 117.700 115.371 2.329 RESID 14 (N): C 175.600 175.600 176.326 -0.726 RESID 14 (N): CA 53.300 53.300 53.196 0.104 RESID 14 (N): CB 39.100 39.100 38.132 0.968 RESID 14 (N): H 8.720 8.720 8.019 0.701 RESID 15 (G): N 107.500 107.500 109.221 -1.721 RESID 15 (G): C 172.600 172.600 174.787 -2.187 RESID 15 (G): CA 45.100 45.100 47.143 -2.043 RESID 15 (G): H 8.160 8.160 7.918 0.242 RESID 16 (S): N 114.000 114.000 116.464 -2.464 RESID 16 (S): HA 4.710 4.710 4.905 -0.195 RESID 16 (S): C 174.100 174.100 172.439 1.661 RESID 16 (S): CA 57.300 57.300 57.361 -0.061 RESID 16 (S): CB 64.200 64.200 62.563 1.637 RESID 16 (S): H 7.780 7.780 8.353 -0.573 RESID 17 (F): N 123.000 123.000 119.974 3.026 RESID 17 (F): CA 57.700 57.700 58.434 -0.734 RESID 17 (F): CB 46.000 46.000 41.917 4.083 RESID 17 (F): H 9.570 9.570 8.076 1.494 RESID 18 (F): N 114.900 114.900 122.145 -7.245 RESID 18 (F): HA 5.760 5.760 5.141 0.620 RESID 18 (F): C 177.000 177.000 172.461 4.539 RESID 18 (F): CA 55.400 55.400 56.830 -1.430 RESID 18 (F): CB 44.200 44.200 42.685 1.515 RESID 18 (F): H 9.680 9.680 8.081 1.599 RESID 19 (V): N 117.000 117.000 122.651 -5.651 RESID 19 (V): C 175.000 175.000 173.640 1.360 RESID 19 (V): CA 62.400 62.400 61.330 1.070 RESID 19 (V): CB 33.000 33.000 36.467 -3.467 RESID 19 (V): H 8.720 8.720 9.126 -0.406 RESID 20 (L): N 126.400 126.400 128.440 -2.040 RESID 20 (L): HA 5.870 5.870 4.715 1.155 RESID 20 (L): C 176.800 176.800 174.535 2.265 RESID 20 (L): CA 52.000 52.000 53.501 -1.501 RESID 20 (L): H 9.490 9.490 9.018 0.472 RESID 21 (V): N 114.200 114.200 128.568 -14.368 RESID 21 (V): HA 5.740 5.740 4.242 1.498 RESID 21 (V): C 174.600 174.600 174.870 -0.270 RESID 21 (V): CA 59.100 59.100 61.781 -2.681 RESID 21 (V): H 9.210 9.210 9.161 0.049 RESID 22 (N): N 121.000 121.000 126.908 -5.908 RESID 22 (N): C 177.500 177.500 175.254 2.246 RESID 22 (N): CA 49.600 49.600 53.217 -3.617 RESID 22 (N): H 7.390 7.390 8.743 -1.353 RESID 23 (D): N 117.600 117.600 122.561 -4.961 RESID 23 (D): HA 4.500 4.500 4.498 0.002 RESID 23 (D): C 176.500 176.500 176.776 -0.276 RESID 23 (D): CA 56.100 56.100 56.153 -0.053 RESID 23 (D): CB 39.700 39.700 41.163 -1.463 RESID 23 (D): H 8.380 8.380 9.361 -0.981 RESID 24 (E): N 117.900 117.900 118.745 -0.845 RESID 24 (E): HA 4.440 4.440 4.363 0.077 RESID 24 (E): C 175.100 175.100 175.981 -0.881 RESID 24 (E): CA 55.400 55.400 56.430 -1.030 RESID 24 (E): CB 29.100 29.100 28.990 0.110 RESID 24 (E): H 7.300 7.300 8.427 -1.127 RESID 25 (E): N 113.000 113.000 113.455 -0.455 RESID 25 (E): HA 3.830 3.830 3.933 -0.103 RESID 25 (E): C 175.900 175.900 175.255 0.645 RESID 25 (E): CA 57.700 57.700 57.991 -0.291 RESID 25 (E): CB 26.500 26.500 27.841 -1.341 RESID 25 (E): H 8.120 8.120 7.955 0.165 RESID 26 (Q): N 117.100 117.100 117.450 -0.350 RESID 26 (Q): HA 4.370 4.370 4.521 -0.151 RESID 26 (Q): CA 54.600 54.600 55.350 -0.750 RESID 26 (Q): CB 29.400 29.400 30.417 -1.017 RESID 26 (Q): H 7.770 7.770 7.662 0.108 RESID 27 (H): HA 6.120 6.120 5.338 0.782 RESID 27 (H): C 174.100 174.100 173.874 0.226 RESID 27 (H): CA 53.900 53.900 54.128 -0.228 RESID 28 (S): N 111.900 111.900 117.764 -5.864 RESID 28 (S): C 173.200 173.200 172.111 1.089 RESID 28 (S): CA 57.700 57.700 56.149 1.551 RESID 28 (S): H 8.830 8.830 9.179 -0.349 RESID 29 (L): N 126.000 126.000 123.800 2.200 RESID 29 (L): HA 5.310 5.310 4.594 0.716 RESID 29 (L): CA 55.200 55.200 53.530 1.670 RESID 29 (L): H 8.840 8.840 8.381 0.459 RESID 31 (P): HA 5.070 5.070 4.481 0.589 RESID 31 (P): C 176.300 176.300 176.477 -0.177 RESID 31 (P): CA 62.000 62.000 62.791 -0.791 RESID 31 (P): CB 32.000 32.000 31.132 0.868 RESID 32 (A): N 121.500 121.500 127.206 -5.706 RESID 32 (A): HA 3.860 3.860 3.249 0.611 RESID 32 (A): C 177.600 177.600 177.475 0.125 RESID 32 (A): CA 53.500 53.500 52.897 0.603 RESID 32 (A): CB 17.600 17.600 17.456 0.144 RESID 32 (A): H 7.940 7.940 8.086 -0.146 RESID 33 (F): N 111.800 111.800 116.707 -4.907 RESID 33 (F): HA 4.540 4.540 4.562 -0.022 RESID 33 (F): C 174.700 174.700 175.923 -1.223 RESID 33 (F): CA 56.400 56.400 57.979 -1.579 RESID 33 (F): CB 37.500 37.500 39.216 -1.716 RESID 33 (F): H 6.970 6.970 7.969 -0.999 RESID 34 (A): N 125.700 125.700 121.938 3.762 RESID 34 (A): HA 4.630 4.630 4.680 -0.050 RESID 34 (A): C 177.700 177.700 175.469 2.231 RESID 34 (A): CA 50.300 50.300 51.291 -0.991 RESID 34 (A): CB 20.200 20.200 21.313 -1.113 RESID 34 (A): H 7.080 7.080 7.775 -0.695 RESID 35 (D): N 124.700 124.700 119.409 5.291 RESID 35 (D): HA 4.500 4.500 4.705 -0.205 RESID 35 (D): C 176.400 176.400 175.411 0.989 RESID 35 (D): CA 55.000 55.000 53.560 1.440 RESID 35 (D): CB 40.100 40.100 41.560 -1.460 RESID 35 (D): H 8.960 8.960 8.373 0.587 RESID 36 (V): N 125.800 125.800 123.638 2.162 RESID 36 (V): CA 61.300 61.300 59.895 1.405 RESID 36 (V): CB 32.100 32.100 31.755 0.345 RESID 36 (V): H 8.700 8.700 8.259 0.441 RESID 37 (P): HA 4.270 4.270 4.486 -0.216 RESID 37 (P): C 175.600 175.600 176.509 -0.909 RESID 37 (P): CA 62.100 62.100 62.473 -0.373 RESID 37 (P): CB 31.400 31.400 32.412 -1.012 RESID 38 (A): N 122.800 122.800 124.091 -1.291 RESID 38 (A): HA 4.230 4.230 4.074 0.156 RESID 38 (A): C 179.100 179.100 178.477 0.623 RESID 38 (A): CA 53.200 53.200 52.266 0.934 RESID 38 (A): CB 18.100 18.100 19.132 -1.032 RESID 38 (A): H 8.380 8.380 8.169 0.211 RESID 39 (G): N 110.000 110.000 109.963 0.037 RESID 39 (G): C 173.800 173.800 173.392 0.408 RESID 39 (G): CA 44.600 44.600 44.410 0.190 RESID 39 (G): H 8.880 8.880 8.418 0.462 RESID 40 (W): N 120.300 120.300 122.563 -2.263 RESID 40 (W): C 174.800 174.800 175.425 -0.625 RESID 40 (W): CA 56.100 56.100 56.031 0.069 RESID 40 (W): CB 31.600 31.600 29.949 1.651 RESID 40 (W): H 7.810 7.810 6.981 0.829 RESID 41 (R): N 117.800 117.800 123.627 -5.827 RESID 41 (R): C 174.700 174.700 174.741 -0.041 RESID 41 (R): CA 54.000 54.000 54.778 -0.778 RESID 41 (R): CB 32.900 32.900 31.730 1.170 RESID 41 (R): H 9.260 9.260 8.881 0.379 RESID 42 (V): N 122.400 122.400 125.967 -3.567 RESID 42 (V): HA 4.090 4.090 4.145 -0.055 RESID 42 (V): C 177.900 177.900 175.247 2.653 RESID 42 (V): CA 63.300 63.300 62.833 0.467 RESID 42 (V): CB 32.200 32.200 31.960 0.239 RESID 42 (V): H 8.790 8.790 8.623 0.167 RESID 43 (V): N 119.100 119.100 126.585 -7.485 RESID 43 (V): HA 4.790 4.790 4.048 0.742 RESID 43 (V): C 174.700 174.700 174.965 -0.265 RESID 43 (V): CA 60.600 60.600 62.712 -2.112 RESID 43 (V): CB 33.700 33.700 33.077 0.623 RESID 43 (V): H 9.140 9.140 8.580 0.560 RESID 44 (H): N 119.200 119.200 117.383 1.817 RESID 44 (H): HA 4.550 4.550 4.929 -0.379 RESID 44 (H): C 173.400 173.400 174.901 -1.501 RESID 44 (H): CA 57.400 57.400 54.817 2.583 RESID 44 (H): CB 32.700 32.700 32.750 -0.050 RESID 44 (H): H 7.720 7.720 7.649 0.071 RESID 45 (G): N 111.800 111.800 111.287 0.513 RESID 45 (G): C 174.600 174.600 173.884 0.716 RESID 45 (G): CA 42.100 42.100 44.791 -2.691 RESID 45 (G): H 7.680 7.680 8.742 -1.062 RESID 46 (E): N 121.400 121.400 118.376 3.024 RESID 46 (E): HA 4.190 4.190 3.803 0.387 RESID 46 (E): C 175.200 175.200 175.557 -0.357 RESID 46 (E): CA 57.000 57.000 57.636 -0.636 RESID 46 (E): CB 30.400 30.400 29.491 0.909 RESID 46 (E): H 8.680 8.680 8.625 0.055 RESID 47 (A): N 126.700 126.700 128.190 -1.490 RESID 47 (A): HA 4.800 4.800 4.538 0.262 RESID 47 (A): C 174.900 174.900 176.109 -1.209 RESID 47 (A): CA 51.000 51.000 50.706 0.294 RESID 47 (A): CB 22.000 22.000 21.863 0.137 RESID 47 (A): H 9.430 9.430 7.569 1.861 RESID 48 (D): N 117.400 117.400 119.623 -2.223 RESID 48 (D): C 175.800 175.800 177.366 -1.566 RESID 48 (D): CA 53.800 53.800 54.508 -0.708 RESID 48 (D): CB 40.900 40.900 41.664 -0.764 RESID 48 (D): H 8.560 8.560 8.631 -0.071 RESID 49 (R): N 121.500 121.500 122.160 -0.660 RESID 49 (R): HA 3.360 3.360 3.928 -0.568 RESID 49 (R): C 179.000 179.000 178.213 0.787 RESID 49 (R): CA 60.900 60.900 59.702 1.198 RESID 49 (R): H 9.310 9.310 8.715 0.595 RESID 50 (A): N 119.000 119.000 120.833 -1.833 RESID 50 (A): HA 4.070 4.070 4.166 -0.096 RESID 50 (A): C 180.500 180.500 179.485 1.015 RESID 50 (A): CA 55.200 55.200 54.787 0.413 RESID 50 (A): CB 17.700 17.700 17.934 -0.234 RESID 50 (A): H 8.620 8.620 8.561 0.059 RESID 51 (A): N 121.700 121.700 121.979 -0.279 RESID 51 (A): HA 4.330 4.330 4.570 -0.240 RESID 51 (A): C 182.300 182.300 179.968 2.332 RESID 51 (A): CA 54.600 54.600 54.663 -0.064 RESID 51 (A): CB 18.800 18.800 18.441 0.359 RESID 51 (A): H 8.340 8.340 7.473 0.867 RESID 52 (C): N 117.900 117.900 116.556 1.344 RESID 52 (C): HA 4.140 4.140 4.371 -0.231 RESID 52 (C): C 176.800 176.800 176.833 -0.033 RESID 52 (C): CA 64.500 64.500 62.788 1.712 RESID 52 (C): CB 27.100 27.100 28.102 -1.002 RESID 52 (C): H 8.300 8.300 8.243 0.057 RESID 53 (L): N 120.600 120.600 121.537 -0.937 RESID 53 (L): HA 4.170 4.170 3.927 0.243 RESID 53 (L): C 179.900 179.900 179.618 0.282 RESID 53 (L): CA 58.100 58.100 57.968 0.132 RESID 53 (L): CB 40.500 40.500 41.521 -1.021 RESID 53 (L): H 8.780 8.780 8.552 0.228 RESID 54 (E): N 120.600 120.600 118.890 1.710 RESID 54 (E): HA 4.120 4.120 4.011 0.109 RESID 54 (E): C 178.300 178.300 178.620 -0.320 RESID 54 (E): CA 59.300 59.300 59.025 0.275 RESID 54 (E): CB 29.400 29.400 29.562 -0.162 RESID 54 (E): H 8.350 8.350 8.359 -0.009 RESID 55 (Y): N 120.800 120.800 122.860 -2.060 RESID 55 (Y): HA 4.150 4.150 4.090 0.060 RESID 55 (Y): CA 61.700 61.700 60.853 0.847 RESID 55 (Y): CB 37.600 37.600 38.155 -0.555 RESID 55 (Y): H 7.890 7.890 7.902 -0.012 RESID 56 (I): C 176.700 176.700 176.844 -0.144 RESID 56 (I): CB 38.200 38.200 37.828 0.372 RESID 57 (E): N 119.400 119.400 118.485 0.915 RESID 57 (E): HA 4.030 4.030 3.993 0.037 RESID 57 (E): C 177.700 177.700 178.236 -0.536 RESID 57 (E): CA 58.500 58.500 58.651 -0.151 RESID 57 (E): CB 28.900 28.900 29.433 -0.533 RESID 57 (E): H 8.290 8.290 7.563 0.727 RESID 58 (E): N 115.000 115.000 115.478 -0.478 RESID 58 (E): HA 3.880 3.880 4.198 -0.318 RESID 58 (E): C 177.600 177.600 176.272 1.328 RESID 58 (E): CA 57.700 57.700 56.609 1.091 RESID 58 (E): CB 29.400 29.400 30.357 -0.957 RESID 58 (E): H 7.780 7.780 7.970 -0.190 RESID 59 (H): N 113.700 113.700 116.759 -3.059 RESID 59 (H): CA 58.400 58.400 57.034 1.366 RESID 59 (H): CB 28.000 28.000 28.419 -0.419 RESID 59 (H): H 7.420 7.420 7.774 -0.354 RESID 63 (I): CB 38.600 38.600 39.778 -1.178 RESID 68 (L): CA 55.700 55.700 56.562 -0.862 RESID 68 (L): CB 42.100 42.100 40.761 1.339 RESID 69 (R): N 121.100 121.100 118.473 2.627 RESID 69 (R): H 8.550 8.550 8.559 -0.009 RESID 70 (D): C 176.000 176.000 175.877 0.123 RESID 70 (D): CA 55.600 55.600 54.825 0.774 RESID 70 (D): CB 41.000 41.000 40.869 0.131 RESID 71 (K): N 121.200 121.200 122.880 -1.680 RESID 71 (K): HA 4.220 4.220 4.442 -0.222 RESID 71 (K): C 177.500 177.500 176.745 0.755 RESID 71 (K): CA 57.100 57.100 55.241 1.859 RESID 71 (K): CB 32.600 32.600 32.683 -0.083 RESID 71 (K): H 8.260 8.260 8.324 -0.064 RESID 72 (L): N 121.600 121.600 122.693 -1.093 RESID 72 (L): CA 55.300 55.300 53.119 2.181 RESID 72 (L): CB 42.100 42.100 40.815 1.285 RESID 72 (L): H 8.330 8.330 7.910 0.420 RESID 73 (A): N 123.900 123.900 122.748 1.152 RESID 73 (A): HA 4.410 4.410 4.458 -0.048 RESID 73 (A): C 177.900 177.900 177.191 0.709 RESID 73 (A): CA 52.500 52.500 51.832 0.668 RESID 73 (A): CB 18.800 18.800 18.264 0.536 RESID 73 (A): H 8.250 8.250 7.649 0.601 RESID 74 (T): N 112.000 112.000 112.820 -0.820 RESID 74 (T): HA 4.400 4.400 4.252 0.148 RESID 74 (T): C 175.200 175.200 174.673 0.527 RESID 74 (T): CA 61.700 61.700 62.877 -1.177 RESID 74 (T): CB 69.700 69.700 69.161 0.539 RESID 74 (T): H 8.160 8.160 7.487 0.673 RESID 75 (G): N 110.600 110.600 112.883 -2.283 RESID 75 (G): C 174.100 174.100 173.211 0.889 RESID 75 (G): CA 45.400 45.400 45.512 -0.112 RESID 75 (G): H 8.540 8.540 8.260 0.280 RESID 76 (R): N 120.100 120.100 122.637 -2.537 RESID 76 (R): HA 4.370 4.370 4.875 -0.505 RESID 76 (R): C 176.600 176.600 175.204 1.396 RESID 76 (R): CA 56.000 56.000 55.773 0.227 RESID 76 (R): CB 30.400 30.400 31.744 -1.344 RESID 76 (R): H 8.340 8.340 8.446 -0.106 RESID 77 (G): N 109.400 109.400 111.241 -1.841 RESID 77 (G): C 173.800 173.800 172.582 1.218 RESID 77 (G): CA 44.900 44.900 45.103 -0.203 RESID 77 (G): H 8.560 8.560 8.154 0.406 RESID 78 (F): N 119.200 119.200 117.751 1.449 RESID 78 (F): C 175.500 175.500 175.476 0.024 RESID 78 (F): CA 57.800 57.800 60.043 -2.243 RESID 78 (F): CB 39.300 39.300 39.216 0.084 RESID 78 (F): H 8.270 8.270 8.725 -0.455 RESID 79 (D): N 121.400 121.400 121.411 -0.011 RESID 79 (D): HA 4.630 4.630 4.423 0.207 RESID 79 (D): C 175.000 175.000 176.550 -1.550 RESID 79 (D): CA 54.300 54.300 55.271 -0.971 RESID 79 (D): CB 40.700 40.700 40.036 0.664 RESID 79 (D): H 8.540 8.540 8.716 -0.176 N HA C CA CB H RESID 3 (G): -2.634 ----- -0.390 0.203 ----- 0.640 RESID 4 (S): -5.755 0.178 -1.370 0.116 -0.659 0.109 RESID 5 (M): ----- -0.040 -0.460 4.531 -0.390 ----- RESID 6 (S): 9.990 -0.074 1.139 -0.039 0.084 0.709 RESID 7 (I): -0.155 -0.149 ----- -0.090 -1.628 0.225 RESID 8 (N): 0.798 ----- ----- -1.698 -0.559 0.205 RESID 13 (D): ----- 0.409 -0.047 -1.060 0.319 ----- RESID 14 (N): 2.329 ----- -0.726 0.104 0.968 0.701 RESID 15 (G): -1.721 ----- -2.187 -2.043 ----- 0.242 RESID 16 (S): -2.464 -0.195 1.661 -0.061 1.637 -0.573 RESID 17 (F): 3.026 ----- ----- -0.734 4.083 1.494 RESID 18 (F): -7.245 0.620 4.539 -1.430 1.515 1.599 RESID 19 (V): -5.651 ----- 1.360 1.070 -3.467 -0.406 RESID 20 (L): -2.040 1.155 2.265 -1.501 ----- 0.472 RESID 21 (V): -14.368 1.498 -0.270 -2.681 ----- 0.049 RESID 22 (N): -5.908 ----- 2.246 -3.617 ----- -1.353 RESID 23 (D): -4.961 0.002 -0.276 -0.053 -1.463 -0.981 RESID 24 (E): -0.845 0.077 -0.881 -1.030 0.110 -1.127 RESID 25 (E): -0.455 -0.103 0.645 -0.291 -1.341 0.165 RESID 26 (Q): -0.350 -0.151 ----- -0.750 -1.017 0.108 RESID 27 (H): ----- 0.782 0.226 -0.228 ----- ----- RESID 28 (S): -5.864 ----- 1.089 1.551 ----- -0.349 RESID 29 (L): 2.200 0.716 ----- 1.670 ----- 0.459 RESID 31 (P): ----- 0.589 -0.177 -0.791 0.868 ----- RESID 32 (A): -5.706 0.611 0.125 0.603 0.144 -0.146 RESID 33 (F): -4.907 -0.022 -1.223 -1.579 -1.716 -0.999 RESID 34 (A): 3.762 -0.050 2.231 -0.991 -1.113 -0.695 RESID 35 (D): 5.291 -0.205 0.989 1.440 -1.460 0.587 RESID 36 (V): 2.162 ----- ----- 1.405 0.345 0.441 RESID 37 (P): ----- -0.216 -0.909 -0.373 -1.012 ----- RESID 38 (A): -1.291 0.156 0.623 0.934 -1.032 0.211 RESID 39 (G): 0.037 ----- 0.408 0.190 ----- 0.462 RESID 40 (W): -2.263 ----- -0.625 0.069 1.651 0.829 RESID 41 (R): -5.827 ----- -0.041 -0.778 1.170 0.379 RESID 42 (V): -3.567 -0.055 2.653 0.467 0.239 0.167 RESID 43 (V): -7.485 0.742 -0.265 -2.112 0.623 0.560 RESID 44 (H): 1.817 -0.379 -1.501 2.583 -0.050 0.071 RESID 45 (G): 0.513 ----- 0.716 -2.691 ----- -1.062 RESID 46 (E): 3.024 0.387 -0.357 -0.636 0.909 0.055 RESID 47 (A): -1.490 0.262 -1.209 0.294 0.137 1.861 RESID 48 (D): -2.223 ----- -1.566 -0.708 -0.764 -0.071 RESID 49 (R): -0.660 -0.568 0.787 1.198 ----- 0.595 RESID 50 (A): -1.833 -0.096 1.015 0.413 -0.234 0.059 RESID 51 (A): -0.279 -0.240 2.332 -0.064 0.359 0.867 RESID 52 (C): 1.344 -0.231 -0.033 1.712 -1.002 0.057 RESID 53 (L): -0.937 0.243 0.282 0.132 -1.021 0.228 RESID 54 (E): 1.710 0.109 -0.320 0.275 -0.162 -0.009 RESID 55 (Y): -2.060 0.060 ----- 0.847 -0.555 -0.012 RESID 56 (I): ----- ----- -0.144 ----- 0.372 ----- RESID 57 (E): 0.915 0.037 -0.536 -0.151 -0.533 0.727 RESID 58 (E): -0.478 -0.318 1.328 1.091 -0.957 -0.190 RESID 59 (H): -3.059 ----- ----- 1.366 -0.419 -0.354 RESID 63 (I): ----- ----- ----- ----- -1.178 ----- RESID 68 (L): ----- ----- ----- -0.862 1.339 ----- RESID 69 (R): 2.627 ----- ----- ----- ----- -0.009 RESID 70 (D): ----- ----- 0.123 0.774 0.131 ----- RESID 71 (K): -1.680 -0.222 0.755 1.859 -0.083 -0.064 RESID 72 (L): -1.093 ----- ----- 2.181 1.285 0.420 RESID 73 (A): 1.152 -0.048 0.709 0.668 0.536 0.601 RESID 74 (T): -0.820 0.148 0.527 -1.177 0.539 0.673 RESID 75 (G): -2.283 ----- 0.889 -0.112 ----- 0.280 RESID 76 (R): -2.537 -0.505 1.396 0.227 -1.344 -0.106 RESID 77 (G): -1.841 ----- 1.218 -0.203 ----- 0.406 RESID 78 (F): 1.449 ----- 0.024 -2.243 0.084 -0.455 RESID 79 (D): -0.011 0.207 -1.550 -0.971 0.664 -0.176 DATA CS_STAT_INFO N RMS: 3.887 ppm Count: 56 Average Difference: 1.261 +/- 3.710 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 51 Average Difference: -0.078 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 53 Average Difference: -0.325 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.789 ppm Count: 63 Average Difference: 0.205 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 52 Average Difference: 0.079 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 56 Average Difference: -0.153 +/- 0.627 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.453 -8.953 RESID 2 (P): CB 32.200 32.200 33.031 -0.831 RESID 3 (G): N 109.800 109.800 110.039 -0.239 RESID 3 (G): C 174.100 174.100 174.337 -0.237 RESID 3 (G): CA 45.100 45.100 44.562 0.538 RESID 3 (G): H 8.800 8.800 8.512 0.288 RESID 4 (S): N 115.200 115.200 121.230 -6.030 RESID 4 (S): HA 4.510 4.510 4.478 0.032 RESID 4 (S): C 174.400 174.400 174.999 -0.599 RESID 4 (S): CA 58.200 58.200 58.247 -0.047 RESID 4 (S): CB 63.500 63.500 63.041 0.459 RESID 4 (S): H 8.280 8.280 8.080 0.200 RESID 5 (M): HA 4.200 4.200 4.183 0.017 RESID 5 (M): C 175.800 175.800 176.834 -1.034 RESID 5 (M): CA 61.900 61.900 57.220 4.680 RESID 5 (M): CB 32.900 32.900 32.482 0.418 RESID 6 (S): N 119.700 119.700 115.001 4.699 RESID 6 (S): HA 4.550 4.550 4.479 0.071 RESID 6 (S): C 174.100 174.100 173.625 0.475 RESID 6 (S): CA 57.700 57.700 57.971 -0.271 RESID 6 (S): CB 63.500 63.500 63.232 0.268 RESID 6 (S): H 8.530 8.530 7.982 0.548 RESID 7 (I): N 122.400 122.400 127.729 -5.329 RESID 7 (I): HA 4.240 4.240 4.026 0.214 RESID 7 (I): CA 60.500 60.500 61.561 -1.061 RESID 7 (I): CB 38.800 38.800 37.724 1.076 RESID 7 (I): H 8.360 8.360 8.526 -0.166 RESID 8 (N): N 123.600 123.600 128.716 -5.116 RESID 8 (N): CA 51.000 51.000 50.204 0.796 RESID 8 (N): CB 38.800 38.800 39.132 -0.332 RESID 8 (N): H 8.700 8.700 8.391 0.309 RESID 13 (D): HA 4.620 4.620 4.393 0.227 RESID 13 (D): C 176.800 176.800 176.731 0.069 RESID 13 (D): CA 55.700 55.700 56.464 -0.764 RESID 13 (D): CB 40.900 40.900 41.156 -0.256 RESID 14 (N): N 117.700 117.700 115.297 2.403 RESID 14 (N): C 175.600 175.600 175.781 -0.181 RESID 14 (N): CA 53.300 53.300 52.665 0.635 RESID 14 (N): CB 39.100 39.100 39.244 -0.144 RESID 14 (N): H 8.720 8.720 7.698 1.022 RESID 15 (G): N 107.500 107.500 109.330 -1.830 RESID 15 (G): C 172.600 172.600 174.083 -1.483 RESID 15 (G): CA 45.100 45.100 44.455 0.645 RESID 15 (G): H 8.160 8.160 8.056 0.104 RESID 16 (S): N 114.000 114.000 118.191 -4.191 RESID 16 (S): HA 4.710 4.710 4.540 0.170 RESID 16 (S): C 174.100 174.100 174.054 0.046 RESID 16 (S): CA 57.300 57.300 59.036 -1.736 RESID 16 (S): CB 64.200 64.200 64.518 -0.318 RESID 16 (S): H 7.780 7.780 8.011 -0.231 RESID 17 (F): N 123.000 123.000 125.303 -2.303 RESID 17 (F): CA 57.700 57.700 59.048 -1.348 RESID 17 (F): CB 46.000 46.000 37.883 8.117 RESID 17 (F): H 9.570 9.570 7.879 1.691 RESID 18 (F): N 114.900 114.900 123.788 -8.888 RESID 18 (F): HA 5.760 5.760 5.558 0.202 RESID 18 (F): C 177.000 177.000 173.391 3.609 RESID 18 (F): CA 55.400 55.400 55.074 0.326 RESID 18 (F): CB 44.200 44.200 42.230 1.970 RESID 18 (F): H 9.680 9.680 7.269 2.411 RESID 19 (V): N 117.000 117.000 121.958 -4.958 RESID 19 (V): C 175.000 175.000 174.018 0.982 RESID 19 (V): CA 62.400 62.400 61.111 1.289 RESID 19 (V): CB 33.000 33.000 35.678 -2.678 RESID 19 (V): H 8.720 8.720 9.154 -0.434 RESID 20 (L): N 126.400 126.400 129.668 -3.268 RESID 20 (L): HA 5.870 5.870 4.545 1.325 RESID 20 (L): C 176.800 176.800 174.518 2.282 RESID 20 (L): CA 52.000 52.000 54.001 -2.001 RESID 20 (L): H 9.490 9.490 9.050 0.440 RESID 21 (V): N 114.200 114.200 126.756 -12.556 RESID 21 (V): HA 5.740 5.740 5.205 0.535 RESID 21 (V): C 174.600 174.600 174.793 -0.193 RESID 21 (V): CA 59.100 59.100 59.787 -0.687 RESID 21 (V): H 9.210 9.210 9.134 0.076 RESID 22 (N): N 121.000 121.000 125.070 -4.070 RESID 22 (N): C 177.500 177.500 175.542 1.958 RESID 22 (N): CA 49.600 49.600 51.577 -1.977 RESID 22 (N): H 7.390 7.390 8.754 -1.364 RESID 23 (D): N 117.600 117.600 123.130 -5.530 RESID 23 (D): HA 4.500 4.500 4.335 0.165 RESID 23 (D): C 176.500 176.500 176.375 0.125 RESID 23 (D): CA 56.100 56.100 56.677 -0.577 RESID 23 (D): CB 39.700 39.700 41.048 -1.348 RESID 23 (D): H 8.380 8.380 8.870 -0.490 RESID 24 (E): N 117.900 117.900 117.400 0.500 RESID 24 (E): HA 4.440 4.440 4.223 0.217 RESID 24 (E): C 175.100 175.100 175.535 -0.435 RESID 24 (E): CA 55.400 55.400 56.303 -0.903 RESID 24 (E): CB 29.100 29.100 28.506 0.594 RESID 24 (E): H 7.300 7.300 8.311 -1.011 RESID 25 (E): N 113.000 113.000 114.087 -1.087 RESID 25 (E): HA 3.830 3.830 3.932 -0.102 RESID 25 (E): C 175.900 175.900 175.159 0.741 RESID 25 (E): CA 57.700 57.700 57.445 0.255 RESID 25 (E): CB 26.500 26.500 27.709 -1.209 RESID 25 (E): H 8.120 8.120 8.084 0.036 RESID 26 (Q): N 117.100 117.100 119.980 -2.880 RESID 26 (Q): HA 4.370 4.370 4.004 0.366 RESID 26 (Q): CA 54.600 54.600 56.139 -1.539 RESID 26 (Q): CB 29.400 29.400 29.302 0.098 RESID 26 (Q): H 7.770 7.770 7.311 0.459 RESID 27 (H): HA 6.120 6.120 5.601 0.519 RESID 27 (H): C 174.100 174.100 174.345 -0.245 RESID 27 (H): CA 53.900 53.900 53.383 0.517 RESID 28 (S): N 111.900 111.900 117.387 -5.487 RESID 28 (S): C 173.200 173.200 172.834 0.366 RESID 28 (S): CA 57.700 57.700 56.718 0.982 RESID 28 (S): H 8.830 8.830 8.821 0.009 RESID 29 (L): N 126.000 126.000 117.102 8.898 RESID 29 (L): HA 5.310 5.310 4.815 0.495 RESID 29 (L): CA 55.200 55.200 53.453 1.747 RESID 29 (L): H 8.840 8.840 8.234 0.606 RESID 31 (P): HA 5.070 5.070 4.161 0.909 RESID 31 (P): C 176.300 176.300 176.267 0.033 RESID 31 (P): CA 62.000 62.000 62.275 -0.275 RESID 31 (P): CB 32.000 32.000 30.413 1.587 RESID 32 (A): N 121.500 121.500 126.753 -5.253 RESID 32 (A): HA 3.860 3.860 3.286 0.574 RESID 32 (A): C 177.600 177.600 177.498 0.102 RESID 32 (A): CA 53.500 53.500 53.479 0.021 RESID 32 (A): CB 17.600 17.600 18.273 -0.673 RESID 32 (A): H 7.940 7.940 7.723 0.217 RESID 33 (F): N 111.800 111.800 113.337 -1.537 RESID 33 (F): HA 4.540 4.540 4.565 -0.025 RESID 33 (F): C 174.700 174.700 174.894 -0.194 RESID 33 (F): CA 56.400 56.400 56.552 -0.152 RESID 33 (F): CB 37.500 37.500 38.598 -1.098 RESID 33 (F): H 6.970 6.970 7.512 -0.542 RESID 34 (A): N 125.700 125.700 122.590 3.110 RESID 34 (A): HA 4.630 4.630 4.341 0.289 RESID 34 (A): C 177.700 177.700 175.278 2.422 RESID 34 (A): CA 50.300 50.300 51.141 -0.841 RESID 34 (A): CB 20.200 20.200 20.563 -0.363 RESID 34 (A): H 7.080 7.080 7.213 -0.134 RESID 35 (D): N 124.700 124.700 119.538 5.162 RESID 35 (D): HA 4.500 4.500 4.567 -0.067 RESID 35 (D): C 176.400 176.400 175.995 0.405 RESID 35 (D): CA 55.000 55.000 53.985 1.015 RESID 35 (D): CB 40.100 40.100 41.608 -1.508 RESID 35 (D): H 8.960 8.960 8.330 0.630 RESID 36 (V): N 125.800 125.800 127.256 -1.456 RESID 36 (V): CA 61.300 61.300 60.148 1.151 RESID 36 (V): CB 32.100 32.100 32.106 -0.006 RESID 36 (V): H 8.700 8.700 8.258 0.442 RESID 37 (P): HA 4.270 4.270 4.464 -0.194 RESID 37 (P): C 175.600 175.600 176.658 -1.058 RESID 37 (P): CA 62.100 62.100 62.793 -0.693 RESID 37 (P): CB 31.400 31.400 32.237 -0.837 RESID 38 (A): N 122.800 122.800 125.587 -2.787 RESID 38 (A): HA 4.230 4.230 4.232 -0.002 RESID 38 (A): C 179.100 179.100 178.061 1.039 RESID 38 (A): CA 53.200 53.200 53.730 -0.530 RESID 38 (A): CB 18.100 18.100 19.282 -1.182 RESID 38 (A): H 8.380 8.380 8.596 -0.216 RESID 39 (G): N 110.000 110.000 110.989 -0.989 RESID 39 (G): C 173.800 173.800 174.424 -0.624 RESID 39 (G): CA 44.600 44.600 44.394 0.206 RESID 39 (G): H 8.880 8.880 8.389 0.491 RESID 40 (W): N 120.300 120.300 121.814 -1.514 RESID 40 (W): C 174.800 174.800 175.843 -1.043 RESID 40 (W): CA 56.100 56.100 57.602 -1.502 RESID 40 (W): CB 31.600 31.600 29.791 1.809 RESID 40 (W): H 7.810 7.810 7.587 0.223 RESID 41 (R): N 117.800 117.800 123.197 -5.397 RESID 41 (R): C 174.700 174.700 174.584 0.116 RESID 41 (R): CA 54.000 54.000 55.073 -1.073 RESID 41 (R): CB 32.900 32.900 33.515 -0.615 RESID 41 (R): H 9.260 9.260 8.904 0.356 RESID 42 (V): N 122.400 122.400 126.911 -4.511 RESID 42 (V): HA 4.090 4.090 4.136 -0.046 RESID 42 (V): C 177.900 177.900 175.912 1.988 RESID 42 (V): CA 63.300 63.300 63.032 0.268 RESID 42 (V): CB 32.200 32.200 32.056 0.144 RESID 42 (V): H 8.790 8.790 8.565 0.226 RESID 43 (V): N 119.100 119.100 129.054 -9.954 RESID 43 (V): HA 4.790 4.790 4.157 0.633 RESID 43 (V): C 174.700 174.700 175.090 -0.390 RESID 43 (V): CA 60.600 60.600 63.676 -3.076 RESID 43 (V): CB 33.700 33.700 33.158 0.542 RESID 43 (V): H 9.140 9.140 8.829 0.311 RESID 44 (H): N 119.200 119.200 117.647 1.553 RESID 44 (H): HA 4.550 4.550 4.826 -0.276 RESID 44 (H): C 173.400 173.400 173.846 -0.446 RESID 44 (H): CA 57.400 57.400 55.168 2.232 RESID 44 (H): CB 32.700 32.700 33.578 -0.878 RESID 44 (H): H 7.720 7.720 7.774 -0.054 RESID 45 (G): N 111.800 111.800 112.004 -0.204 RESID 45 (G): C 174.600 174.600 174.155 0.445 RESID 45 (G): CA 42.100 42.100 43.961 -1.861 RESID 45 (G): H 7.680 7.680 8.336 -0.656 RESID 46 (E): N 121.400 121.400 117.703 3.697 RESID 46 (E): HA 4.190 4.190 4.236 -0.046 RESID 46 (E): C 175.200 175.200 175.073 0.127 RESID 46 (E): CA 57.000 57.000 57.383 -0.383 RESID 46 (E): CB 30.400 30.400 30.046 0.354 RESID 46 (E): H 8.680 8.680 8.572 0.108 RESID 47 (A): N 126.700 126.700 125.791 0.909 RESID 47 (A): HA 4.800 4.800 4.649 0.151 RESID 47 (A): C 174.900 174.900 175.646 -0.746 RESID 47 (A): CA 51.000 51.000 51.439 -0.439 RESID 47 (A): CB 22.000 22.000 20.897 1.103 RESID 47 (A): H 9.430 9.430 8.251 1.179 RESID 48 (D): N 117.400 117.400 119.513 -2.113 RESID 48 (D): C 175.800 175.800 177.540 -1.740 RESID 48 (D): CA 53.800 53.800 54.629 -0.829 RESID 48 (D): CB 40.900 40.900 41.853 -0.953 RESID 48 (D): H 8.560 8.560 8.550 0.010 RESID 49 (R): N 121.500 121.500 120.570 0.930 RESID 49 (R): HA 3.360 3.360 3.987 -0.627 RESID 49 (R): C 179.000 179.000 178.012 0.988 RESID 49 (R): CA 60.900 60.900 59.522 1.378 RESID 49 (R): H 9.310 9.310 8.699 0.611 RESID 50 (A): N 119.000 119.000 120.603 -1.603 RESID 50 (A): HA 4.070 4.070 4.133 -0.063 RESID 50 (A): C 180.500 180.500 179.452 1.048 RESID 50 (A): CA 55.200 55.200 54.897 0.303 RESID 50 (A): CB 17.700 17.700 17.975 -0.275 RESID 50 (A): H 8.620 8.620 8.590 0.030 RESID 51 (A): N 121.700 121.700 120.347 1.353 RESID 51 (A): HA 4.330 4.330 4.400 -0.070 RESID 51 (A): C 182.300 182.300 179.212 3.088 RESID 51 (A): CA 54.600 54.600 54.523 0.077 RESID 51 (A): CB 18.800 18.800 18.388 0.412 RESID 51 (A): H 8.340 8.340 7.754 0.586 RESID 52 (C): N 117.900 117.900 119.586 -1.686 RESID 52 (C): HA 4.140 4.140 4.511 -0.371 RESID 52 (C): C 176.800 176.800 176.961 -0.161 RESID 52 (C): CA 64.500 64.500 62.046 2.454 RESID 52 (C): CB 27.100 27.100 26.874 0.226 RESID 52 (C): H 8.300 8.300 8.136 0.164 RESID 53 (L): N 120.600 120.600 118.562 2.038 RESID 53 (L): HA 4.170 4.170 3.975 0.195 RESID 53 (L): C 179.900 179.900 179.023 0.877 RESID 53 (L): CA 58.100 58.100 57.869 0.231 RESID 53 (L): CB 40.500 40.500 41.626 -1.126 RESID 53 (L): H 8.780 8.780 8.402 0.378 RESID 54 (E): N 120.600 120.600 119.646 0.954 RESID 54 (E): HA 4.120 4.120 3.827 0.293 RESID 54 (E): C 178.300 178.300 178.664 -0.364 RESID 54 (E): CA 59.300 59.300 59.641 -0.341 RESID 54 (E): CB 29.400 29.400 29.392 0.008 RESID 54 (E): H 8.350 8.350 7.701 0.649 RESID 55 (Y): N 120.800 120.800 121.170 -0.370 RESID 55 (Y): HA 4.150 4.150 4.427 -0.277 RESID 55 (Y): CA 61.700 61.700 61.528 0.172 RESID 55 (Y): CB 37.600 37.600 38.732 -1.132 RESID 55 (Y): H 7.890 7.890 8.359 -0.469 RESID 56 (I): C 176.700 176.700 177.342 -0.642 RESID 56 (I): CB 38.200 38.200 38.035 0.165 RESID 57 (E): N 119.400 119.400 120.706 -1.306 RESID 57 (E): HA 4.030 4.030 3.981 0.049 RESID 57 (E): C 177.700 177.700 178.975 -1.275 RESID 57 (E): CA 58.500 58.500 59.485 -0.985 RESID 57 (E): CB 28.900 28.900 29.717 -0.817 RESID 57 (E): H 8.290 8.290 7.808 0.482 RESID 58 (E): N 115.000 115.000 117.291 -2.291 RESID 58 (E): HA 3.880 3.880 3.843 0.037 RESID 58 (E): C 177.600 177.600 176.045 1.555 RESID 58 (E): CA 57.700 57.700 57.219 0.481 RESID 58 (E): CB 29.400 29.400 29.965 -0.565 RESID 58 (E): H 7.780 7.780 8.017 -0.237 RESID 59 (H): N 113.700 113.700 114.735 -1.035 RESID 59 (H): CA 58.400 58.400 55.958 2.442 RESID 59 (H): CB 28.000 28.000 26.110 1.890 RESID 59 (H): H 7.420 7.420 8.055 -0.635 RESID 63 (I): CB 38.600 38.600 37.229 1.371 RESID 68 (L): CA 55.700 55.700 55.736 -0.036 RESID 68 (L): CB 42.100 42.100 42.615 -0.516 RESID 69 (R): N 121.100 121.100 119.549 1.551 RESID 69 (R): H 8.550 8.550 8.141 0.409 RESID 70 (D): C 176.000 176.000 176.575 -0.575 RESID 70 (D): CA 55.600 55.600 55.663 -0.063 RESID 70 (D): CB 41.000 41.000 41.498 -0.499 RESID 71 (K): N 121.200 121.200 125.905 -4.705 RESID 71 (K): HA 4.220 4.220 3.926 0.294 RESID 71 (K): C 177.500 177.500 175.350 2.150 RESID 71 (K): CA 57.100 57.100 57.304 -0.204 RESID 71 (K): CB 32.600 32.600 30.328 2.272 RESID 71 (K): H 8.260 8.260 8.751 -0.491 RESID 72 (L): N 121.600 121.600 114.235 7.365 RESID 72 (L): CA 55.300 55.300 55.809 -0.509 RESID 72 (L): CB 42.100 42.100 41.432 0.668 RESID 72 (L): H 8.330 8.330 8.304 0.026 RESID 73 (A): N 123.900 123.900 121.177 2.723 RESID 73 (A): HA 4.410 4.410 4.421 -0.011 RESID 73 (A): C 177.900 177.900 176.660 1.240 RESID 73 (A): CA 52.500 52.500 51.817 0.683 RESID 73 (A): CB 18.800 18.800 20.560 -1.760 RESID 73 (A): H 8.250 8.250 7.222 1.028 RESID 74 (T): N 112.000 112.000 113.044 -1.044 RESID 74 (T): HA 4.400 4.400 4.431 -0.031 RESID 74 (T): C 175.200 175.200 174.372 0.828 RESID 74 (T): CA 61.700 61.700 61.893 -0.193 RESID 74 (T): CB 69.700 69.700 68.922 0.778 RESID 74 (T): H 8.160 8.160 8.363 -0.203 RESID 75 (G): N 110.600 110.600 111.848 -1.248 RESID 75 (G): C 174.100 174.100 171.706 2.394 RESID 75 (G): CA 45.400 45.400 45.450 -0.050 RESID 75 (G): H 8.540 8.540 8.245 0.295 RESID 76 (R): N 120.100 120.100 117.936 2.164 RESID 76 (R): HA 4.370 4.370 4.631 -0.261 RESID 76 (R): C 176.600 176.600 174.479 2.121 RESID 76 (R): CA 56.000 56.000 55.159 0.841 RESID 76 (R): CB 30.400 30.400 35.184 -4.784 RESID 76 (R): H 8.340 8.340 8.204 0.136 RESID 77 (G): N 109.400 109.400 109.956 -0.556 RESID 77 (G): C 173.800 173.800 171.950 1.850 RESID 77 (G): CA 44.900 44.900 45.268 -0.368 RESID 77 (G): H 8.560 8.560 8.458 0.102 RESID 78 (F): N 119.200 119.200 124.080 -4.880 RESID 78 (F): C 175.500 175.500 173.133 2.367 RESID 78 (F): CA 57.800 57.800 58.177 -0.377 RESID 78 (F): CB 39.300 39.300 43.651 -4.351 RESID 78 (F): H 8.270 8.270 8.951 -0.681 RESID 79 (D): N 121.400 121.400 123.343 -1.943 RESID 79 (D): HA 4.630 4.630 4.549 0.081 RESID 79 (D): C 175.000 175.000 174.179 0.821 RESID 79 (D): CA 54.300 54.300 54.216 0.084 RESID 79 (D): CB 40.700 40.700 41.161 -0.461 RESID 79 (D): H 8.540 8.540 7.281 1.259 N HA C CA CB H RESID 3 (G): -0.239 ----- -0.237 0.538 ----- 0.288 RESID 4 (S): -6.030 0.032 -0.599 -0.047 0.459 0.200 RESID 5 (M): ----- 0.017 -1.034 4.680 0.418 ----- RESID 6 (S): 4.699 0.071 0.475 -0.271 0.268 0.548 RESID 7 (I): -5.329 0.214 ----- -1.061 1.076 -0.166 RESID 8 (N): -5.116 ----- ----- 0.796 -0.332 0.309 RESID 13 (D): ----- 0.227 0.069 -0.764 -0.256 ----- RESID 14 (N): 2.403 ----- -0.181 0.635 -0.144 1.022 RESID 15 (G): -1.830 ----- -1.483 0.645 ----- 0.104 RESID 16 (S): -4.191 0.170 0.046 -1.736 -0.318 -0.231 RESID 17 (F): -2.303 ----- ----- -1.348 8.117 1.691 RESID 18 (F): -8.888 0.202 3.609 0.326 1.970 2.411 RESID 19 (V): -4.958 ----- 0.982 1.289 -2.678 -0.434 RESID 20 (L): -3.268 1.325 2.282 -2.001 ----- 0.440 RESID 21 (V): -12.556 0.535 -0.193 -0.687 ----- 0.076 RESID 22 (N): -4.070 ----- 1.958 -1.977 ----- -1.364 RESID 23 (D): -5.530 0.165 0.125 -0.577 -1.348 -0.490 RESID 24 (E): 0.500 0.217 -0.435 -0.903 0.594 -1.011 RESID 25 (E): -1.087 -0.102 0.741 0.255 -1.209 0.036 RESID 26 (Q): -2.880 0.366 ----- -1.539 0.098 0.459 RESID 27 (H): ----- 0.519 -0.245 0.517 ----- ----- RESID 28 (S): -5.487 ----- 0.366 0.982 ----- 0.009 RESID 29 (L): 8.898 0.495 ----- 1.747 ----- 0.606 RESID 31 (P): ----- 0.909 0.033 -0.275 1.587 ----- RESID 32 (A): -5.253 0.574 0.102 0.021 -0.673 0.217 RESID 33 (F): -1.537 -0.025 -0.194 -0.152 -1.098 -0.542 RESID 34 (A): 3.110 0.289 2.422 -0.841 -0.363 -0.134 RESID 35 (D): 5.162 -0.067 0.405 1.015 -1.508 0.630 RESID 36 (V): -1.456 ----- ----- 1.151 -0.006 0.442 RESID 37 (P): ----- -0.194 -1.058 -0.693 -0.837 ----- RESID 38 (A): -2.787 -0.002 1.039 -0.530 -1.182 -0.216 RESID 39 (G): -0.989 ----- -0.624 0.206 ----- 0.491 RESID 40 (W): -1.514 ----- -1.043 -1.502 1.809 0.223 RESID 41 (R): -5.397 ----- 0.116 -1.073 -0.615 0.356 RESID 42 (V): -4.511 -0.046 1.988 0.268 0.144 0.226 RESID 43 (V): -9.954 0.633 -0.390 -3.076 0.542 0.311 RESID 44 (H): 1.553 -0.276 -0.446 2.232 -0.878 -0.054 RESID 45 (G): -0.204 ----- 0.445 -1.861 ----- -0.656 RESID 46 (E): 3.697 -0.046 0.127 -0.383 0.354 0.108 RESID 47 (A): 0.909 0.151 -0.746 -0.439 1.103 1.179 RESID 48 (D): -2.113 ----- -1.740 -0.829 -0.953 0.010 RESID 49 (R): 0.930 -0.627 0.988 1.378 ----- 0.611 RESID 50 (A): -1.603 -0.063 1.048 0.303 -0.275 0.030 RESID 51 (A): 1.353 -0.070 3.088 0.077 0.412 0.586 RESID 52 (C): -1.686 -0.371 -0.161 2.454 0.226 0.164 RESID 53 (L): 2.038 0.195 0.877 0.231 -1.126 0.378 RESID 54 (E): 0.954 0.293 -0.364 -0.341 0.008 0.649 RESID 55 (Y): -0.370 -0.277 ----- 0.172 -1.132 -0.469 RESID 56 (I): ----- ----- -0.642 ----- 0.165 ----- RESID 57 (E): -1.306 0.049 -1.275 -0.985 -0.817 0.482 RESID 58 (E): -2.291 0.037 1.555 0.481 -0.565 -0.237 RESID 59 (H): -1.035 ----- ----- 2.442 1.890 -0.635 RESID 63 (I): ----- ----- ----- ----- 1.371 ----- RESID 68 (L): ----- ----- ----- -0.036 -0.516 ----- RESID 69 (R): 1.551 ----- ----- ----- ----- 0.409 RESID 70 (D): ----- ----- -0.575 -0.063 -0.499 ----- RESID 71 (K): -4.705 0.294 2.150 -0.204 2.272 -0.491 RESID 72 (L): 7.365 ----- ----- -0.509 0.668 0.026 RESID 73 (A): 2.723 -0.011 1.240 0.683 -1.760 1.028 RESID 74 (T): -1.044 -0.031 0.828 -0.193 0.778 -0.203 RESID 75 (G): -1.248 ----- 2.394 -0.050 ----- 0.295 RESID 76 (R): 2.164 -0.261 2.121 0.841 -4.784 0.136 RESID 77 (G): -0.556 ----- 1.850 -0.368 ----- 0.102 RESID 78 (F): -4.880 ----- 2.367 -0.377 -4.351 -0.681 RESID 79 (D): -1.943 0.081 0.821 0.084 -0.461 1.259 DATA CS_STAT_INFO N RMS: 4.173 ppm Count: 56 Average Difference: 1.467 +/- 3.942 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 51 Average Difference: -0.050 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 53 Average Difference: -0.472 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 63 Average Difference: 0.162 +/- 1.658 ppm DATA CS_STAT_INFO CB RMS: 1.754 ppm Count: 52 Average Difference: 0.100 +/- 1.768 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 56 Average Difference: -0.188 +/- 0.629 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.958 -9.458 RESID 2 (P): CB 32.200 32.200 30.923 1.277 RESID 3 (G): N 109.800 109.800 110.977 -1.177 RESID 3 (G): C 174.100 174.100 174.675 -0.575 RESID 3 (G): CA 45.100 45.100 45.240 -0.140 RESID 3 (G): H 8.800 8.800 8.169 0.631 RESID 4 (S): N 115.200 115.200 116.428 -1.228 RESID 4 (S): HA 4.510 4.510 4.648 -0.138 RESID 4 (S): C 174.400 174.400 176.144 -1.744 RESID 4 (S): CA 58.200 58.200 57.389 0.811 RESID 4 (S): CB 63.500 63.500 64.337 -0.837 RESID 4 (S): H 8.280 8.280 7.839 0.441 RESID 5 (M): HA 4.200 4.200 4.285 -0.085 RESID 5 (M): C 175.800 175.800 176.789 -0.989 RESID 5 (M): CA 61.900 61.900 57.129 4.771 RESID 5 (M): CB 32.900 32.900 31.623 1.277 RESID 6 (S): N 119.700 119.700 111.046 8.654 RESID 6 (S): HA 4.550 4.550 4.164 0.386 RESID 6 (S): C 174.100 174.100 173.513 0.587 RESID 6 (S): CA 57.700 57.700 59.600 -1.901 RESID 6 (S): CB 63.500 63.500 62.118 1.382 RESID 6 (S): H 8.530 8.530 8.453 0.077 RESID 7 (I): N 122.400 122.400 119.580 2.820 RESID 7 (I): HA 4.240 4.240 4.231 0.009 RESID 7 (I): CA 60.500 60.500 60.853 -0.353 RESID 7 (I): CB 38.800 38.800 36.515 2.285 RESID 7 (I): H 8.360 8.360 7.963 0.397 RESID 8 (N): N 123.600 123.600 123.977 -0.377 RESID 8 (N): CA 51.000 51.000 53.585 -2.585 RESID 8 (N): CB 38.800 38.800 39.192 -0.392 RESID 8 (N): H 8.700 8.700 8.477 0.223 RESID 13 (D): HA 4.620 4.620 4.398 0.222 RESID 13 (D): C 176.800 176.800 176.676 0.124 RESID 13 (D): CA 55.700 55.700 56.535 -0.835 RESID 13 (D): CB 40.900 40.900 40.947 -0.047 RESID 14 (N): N 117.700 117.700 116.604 1.096 RESID 14 (N): C 175.600 175.600 175.525 0.075 RESID 14 (N): CA 53.300 53.300 53.280 0.020 RESID 14 (N): CB 39.100 39.100 39.797 -0.697 RESID 14 (N): H 8.720 8.720 7.911 0.809 RESID 15 (G): N 107.500 107.500 108.047 -0.547 RESID 15 (G): C 172.600 172.600 173.189 -0.589 RESID 15 (G): CA 45.100 45.100 45.773 -0.673 RESID 15 (G): H 8.160 8.160 7.654 0.506 RESID 16 (S): N 114.000 114.000 118.157 -4.157 RESID 16 (S): HA 4.710 4.710 4.607 0.103 RESID 16 (S): C 174.100 174.100 173.034 1.066 RESID 16 (S): CA 57.300 57.300 57.258 0.042 RESID 16 (S): CB 64.200 64.200 65.163 -0.963 RESID 16 (S): H 7.780 7.780 7.689 0.091 RESID 17 (F): N 123.000 123.000 127.383 -4.383 RESID 17 (F): CA 57.700 57.700 58.673 -0.973 RESID 17 (F): CB 46.000 46.000 40.457 5.543 RESID 17 (F): H 9.570 9.570 8.262 1.308 RESID 18 (F): N 114.900 114.900 116.125 -1.225 RESID 18 (F): HA 5.760 5.760 4.562 1.198 RESID 18 (F): C 177.000 177.000 173.064 3.936 RESID 18 (F): CA 55.400 55.400 55.321 0.079 RESID 18 (F): CB 44.200 44.200 41.113 3.087 RESID 18 (F): H 9.680 9.680 6.181 3.499 RESID 19 (V): N 117.000 117.000 121.519 -4.519 RESID 19 (V): C 175.000 175.000 174.101 0.899 RESID 19 (V): CA 62.400 62.400 61.360 1.040 RESID 19 (V): CB 33.000 33.000 36.240 -3.240 RESID 19 (V): H 8.720 8.720 8.960 -0.240 RESID 20 (L): N 126.400 126.400 128.663 -2.263 RESID 20 (L): HA 5.870 5.870 5.186 0.684 RESID 20 (L): C 176.800 176.800 174.718 2.082 RESID 20 (L): CA 52.000 52.000 53.240 -1.240 RESID 20 (L): H 9.490 9.490 9.385 0.105 RESID 21 (V): N 114.200 114.200 119.888 -5.688 RESID 21 (V): HA 5.740 5.740 5.467 0.273 RESID 21 (V): C 174.600 174.600 174.324 0.276 RESID 21 (V): CA 59.100 59.100 58.770 0.330 RESID 21 (V): H 9.210 9.210 9.164 0.046 RESID 22 (N): N 121.000 121.000 122.167 -1.167 RESID 22 (N): C 177.500 177.500 176.223 1.277 RESID 22 (N): CA 49.600 49.600 52.233 -2.634 RESID 22 (N): H 7.390 7.390 8.886 -1.496 RESID 23 (D): N 117.600 117.600 121.325 -3.725 RESID 23 (D): HA 4.500 4.500 4.364 0.136 RESID 23 (D): C 176.500 176.500 176.684 -0.184 RESID 23 (D): CA 56.100 56.100 57.123 -1.023 RESID 23 (D): CB 39.700 39.700 40.444 -0.744 RESID 23 (D): H 8.380 8.380 8.748 -0.368 RESID 24 (E): N 117.900 117.900 118.763 -0.863 RESID 24 (E): HA 4.440 4.440 4.330 0.110 RESID 24 (E): C 175.100 175.100 175.266 -0.166 RESID 24 (E): CA 55.400 55.400 56.303 -0.903 RESID 24 (E): CB 29.100 29.100 28.517 0.583 RESID 24 (E): H 7.300 7.300 7.988 -0.688 RESID 25 (E): N 113.000 113.000 113.968 -0.968 RESID 25 (E): HA 3.830 3.830 3.905 -0.075 RESID 25 (E): C 175.900 175.900 175.105 0.795 RESID 25 (E): CA 57.700 57.700 57.494 0.206 RESID 25 (E): CB 26.500 26.500 27.298 -0.798 RESID 25 (E): H 8.120 8.120 7.810 0.310 RESID 26 (Q): N 117.100 117.100 118.195 -1.095 RESID 26 (Q): HA 4.370 4.370 4.166 0.204 RESID 26 (Q): CA 54.600 54.600 55.609 -1.009 RESID 26 (Q): CB 29.400 29.400 29.618 -0.218 RESID 26 (Q): H 7.770 7.770 7.567 0.203 RESID 27 (H): HA 6.120 6.120 5.839 0.281 RESID 27 (H): C 174.100 174.100 174.404 -0.304 RESID 27 (H): CA 53.900 53.900 53.830 0.070 RESID 28 (S): N 111.900 111.900 119.364 -7.464 RESID 28 (S): C 173.200 173.200 172.397 0.803 RESID 28 (S): CA 57.700 57.700 57.718 -0.018 RESID 28 (S): H 8.830 8.830 9.403 -0.573 RESID 29 (L): N 126.000 126.000 118.774 7.226 RESID 29 (L): HA 5.310 5.310 5.128 0.182 RESID 29 (L): CA 55.200 55.200 53.882 1.318 RESID 29 (L): H 8.840 8.840 8.158 0.682 RESID 31 (P): HA 5.070 5.070 4.345 0.725 RESID 31 (P): C 176.300 176.300 176.390 -0.090 RESID 31 (P): CA 62.000 62.000 62.511 -0.511 RESID 31 (P): CB 32.000 32.000 30.901 1.099 RESID 32 (A): N 121.500 121.500 126.572 -5.072 RESID 32 (A): HA 3.860 3.860 3.959 -0.099 RESID 32 (A): C 177.600 177.600 177.264 0.336 RESID 32 (A): CA 53.500 53.500 53.161 0.339 RESID 32 (A): CB 17.600 17.600 18.167 -0.567 RESID 32 (A): H 7.940 7.940 7.564 0.376 RESID 33 (F): N 111.800 111.800 116.546 -4.746 RESID 33 (F): HA 4.540 4.540 4.412 0.128 RESID 33 (F): C 174.700 174.700 175.449 -0.749 RESID 33 (F): CA 56.400 56.400 58.282 -1.882 RESID 33 (F): CB 37.500 37.500 38.889 -1.389 RESID 33 (F): H 6.970 6.970 7.626 -0.656 RESID 34 (A): N 125.700 125.700 121.849 3.851 RESID 34 (A): HA 4.630 4.630 4.602 0.028 RESID 34 (A): C 177.700 177.700 175.116 2.584 RESID 34 (A): CA 50.300 50.300 51.225 -0.925 RESID 34 (A): CB 20.200 20.200 21.365 -1.165 RESID 34 (A): H 7.080 7.080 7.570 -0.490 RESID 35 (D): N 124.700 124.700 119.954 4.746 RESID 35 (D): HA 4.500 4.500 4.686 -0.186 RESID 35 (D): C 176.400 176.400 175.559 0.841 RESID 35 (D): CA 55.000 55.000 54.234 0.766 RESID 35 (D): CB 40.100 40.100 41.807 -1.707 RESID 35 (D): H 8.960 8.960 8.357 0.603 RESID 36 (V): N 125.800 125.800 123.721 2.079 RESID 36 (V): CA 61.300 61.300 59.525 1.775 RESID 36 (V): CB 32.100 32.100 31.447 0.653 RESID 36 (V): H 8.700 8.700 8.081 0.619 RESID 37 (P): HA 4.270 4.270 4.540 -0.270 RESID 37 (P): C 175.600 175.600 176.220 -0.620 RESID 37 (P): CA 62.100 62.100 63.195 -1.095 RESID 37 (P): CB 31.400 31.400 31.447 -0.047 RESID 38 (A): N 122.800 122.800 128.298 -5.498 RESID 38 (A): HA 4.230 4.230 3.686 0.544 RESID 38 (A): C 179.100 179.100 178.108 0.992 RESID 38 (A): CA 53.200 53.200 52.889 0.311 RESID 38 (A): CB 18.100 18.100 19.020 -0.920 RESID 38 (A): H 8.380 8.380 8.326 0.054 RESID 39 (G): N 110.000 110.000 106.666 3.334 RESID 39 (G): C 173.800 173.800 172.412 1.388 RESID 39 (G): CA 44.600 44.600 44.601 -0.001 RESID 39 (G): H 8.880 8.880 8.333 0.547 RESID 40 (W): N 120.300 120.300 118.048 2.252 RESID 40 (W): C 174.800 174.800 174.478 0.322 RESID 40 (W): CA 56.100 56.100 54.169 1.931 RESID 40 (W): CB 31.600 31.600 31.577 0.023 RESID 40 (W): H 7.810 7.810 6.456 1.354 RESID 41 (R): N 117.800 117.800 120.409 -2.609 RESID 41 (R): C 174.700 174.700 174.661 0.039 RESID 41 (R): CA 54.000 54.000 54.191 -0.192 RESID 41 (R): CB 32.900 32.900 33.101 -0.201 RESID 41 (R): H 9.260 9.260 9.181 0.079 RESID 42 (V): N 122.400 122.400 125.646 -3.246 RESID 42 (V): HA 4.090 4.090 4.238 -0.148 RESID 42 (V): C 177.900 177.900 175.383 2.517 RESID 42 (V): CA 63.300 63.300 61.715 1.585 RESID 42 (V): CB 32.200 32.200 32.750 -0.550 RESID 42 (V): H 8.790 8.790 8.956 -0.166 RESID 43 (V): N 119.100 119.100 128.384 -9.284 RESID 43 (V): HA 4.790 4.790 3.820 0.970 RESID 43 (V): C 174.700 174.700 175.393 -0.693 RESID 43 (V): CA 60.600 60.600 63.531 -2.931 RESID 43 (V): CB 33.700 33.700 32.517 1.183 RESID 43 (V): H 9.140 9.140 8.706 0.434 RESID 44 (H): N 119.200 119.200 116.026 3.174 RESID 44 (H): HA 4.550 4.550 4.808 -0.258 RESID 44 (H): C 173.400 173.400 174.628 -1.228 RESID 44 (H): CA 57.400 57.400 54.367 3.033 RESID 44 (H): CB 32.700 32.700 33.311 -0.611 RESID 44 (H): H 7.720 7.720 7.790 -0.070 RESID 45 (G): N 111.800 111.800 110.341 1.459 RESID 45 (G): C 174.600 174.600 173.587 1.013 RESID 45 (G): CA 42.100 42.100 44.005 -1.905 RESID 45 (G): H 7.680 7.680 8.569 -0.889 RESID 46 (E): N 121.400 121.400 119.527 1.873 RESID 46 (E): HA 4.190 4.190 4.188 0.002 RESID 46 (E): C 175.200 175.200 174.876 0.324 RESID 46 (E): CA 57.000 57.000 56.878 0.122 RESID 46 (E): CB 30.400 30.400 29.527 0.873 RESID 46 (E): H 8.680 8.680 8.333 0.347 RESID 47 (A): N 126.700 126.700 128.323 -1.623 RESID 47 (A): HA 4.800 4.800 4.676 0.124 RESID 47 (A): C 174.900 174.900 176.024 -1.124 RESID 47 (A): CA 51.000 51.000 51.204 -0.204 RESID 47 (A): CB 22.000 22.000 21.209 0.791 RESID 47 (A): H 9.430 9.430 8.368 1.062 RESID 48 (D): N 117.400 117.400 119.298 -1.898 RESID 48 (D): C 175.800 175.800 177.321 -1.521 RESID 48 (D): CA 53.800 53.800 54.770 -0.970 RESID 48 (D): CB 40.900 40.900 41.702 -0.802 RESID 48 (D): H 8.560 8.560 8.413 0.147 RESID 49 (R): N 121.500 121.500 121.022 0.478 RESID 49 (R): HA 3.360 3.360 3.931 -0.571 RESID 49 (R): C 179.000 179.000 177.993 1.007 RESID 49 (R): CA 60.900 60.900 59.430 1.470 RESID 49 (R): H 9.310 9.310 8.651 0.659 RESID 50 (A): N 119.000 119.000 122.128 -3.128 RESID 50 (A): HA 4.070 4.070 4.103 -0.033 RESID 50 (A): C 180.500 180.500 179.490 1.010 RESID 50 (A): CA 55.200 55.200 54.902 0.298 RESID 50 (A): CB 17.700 17.700 17.834 -0.133 RESID 50 (A): H 8.620 8.620 8.534 0.086 RESID 51 (A): N 121.700 121.700 120.986 0.714 RESID 51 (A): HA 4.330 4.330 4.383 -0.053 RESID 51 (A): C 182.300 182.300 180.157 2.143 RESID 51 (A): CA 54.600 54.600 54.676 -0.076 RESID 51 (A): CB 18.800 18.800 18.141 0.659 RESID 51 (A): H 8.340 8.340 8.468 -0.128 RESID 52 (C): N 117.900 117.900 117.447 0.453 RESID 52 (C): HA 4.140 4.140 3.984 0.156 RESID 52 (C): C 176.800 176.800 176.721 0.079 RESID 52 (C): CA 64.500 64.500 63.548 0.952 RESID 52 (C): CB 27.100 27.100 26.242 0.858 RESID 52 (C): H 8.300 8.300 8.087 0.213 RESID 53 (L): N 120.600 120.600 119.297 1.303 RESID 53 (L): HA 4.170 4.170 3.924 0.246 RESID 53 (L): C 179.900 179.900 179.225 0.675 RESID 53 (L): CA 58.100 58.100 57.578 0.521 RESID 53 (L): CB 40.500 40.500 41.510 -1.010 RESID 53 (L): H 8.780 8.780 8.365 0.415 RESID 54 (E): N 120.600 120.600 119.590 1.010 RESID 54 (E): HA 4.120 4.120 4.036 0.084 RESID 54 (E): C 178.300 178.300 178.744 -0.444 RESID 54 (E): CA 59.300 59.300 59.108 0.192 RESID 54 (E): CB 29.400 29.400 29.560 -0.160 RESID 54 (E): H 8.350 8.350 8.240 0.110 RESID 55 (Y): N 120.800 120.800 122.281 -1.481 RESID 55 (Y): HA 4.150 4.150 4.414 -0.264 RESID 55 (Y): CA 61.700 61.700 60.521 1.179 RESID 55 (Y): CB 37.600 37.600 38.291 -0.691 RESID 55 (Y): H 7.890 7.890 8.263 -0.373 RESID 56 (I): C 176.700 176.700 176.730 -0.030 RESID 56 (I): CB 38.200 38.200 37.833 0.367 RESID 57 (E): N 119.400 119.400 117.830 1.570 RESID 57 (E): HA 4.030 4.030 4.084 -0.054 RESID 57 (E): C 177.700 177.700 177.754 -0.054 RESID 57 (E): CA 58.500 58.500 58.318 0.182 RESID 57 (E): CB 28.900 28.900 29.748 -0.848 RESID 57 (E): H 8.290 8.290 7.628 0.662 RESID 58 (E): N 115.000 115.000 117.056 -2.056 RESID 58 (E): HA 3.880 3.880 4.156 -0.276 RESID 58 (E): C 177.600 177.600 177.003 0.597 RESID 58 (E): CA 57.700 57.700 58.054 -0.354 RESID 58 (E): CB 29.400 29.400 30.308 -0.908 RESID 58 (E): H 7.780 7.780 7.856 -0.076 RESID 59 (H): N 113.700 113.700 116.640 -2.940 RESID 59 (H): CA 58.400 58.400 57.030 1.370 RESID 59 (H): CB 28.000 28.000 28.450 -0.450 RESID 59 (H): H 7.420 7.420 7.896 -0.476 RESID 63 (I): CB 38.600 38.600 38.885 -0.285 RESID 68 (L): CA 55.700 55.700 56.427 -0.727 RESID 68 (L): CB 42.100 42.100 42.666 -0.566 RESID 69 (R): N 121.100 121.100 119.866 1.234 RESID 69 (R): H 8.550 8.550 7.954 0.596 RESID 70 (D): C 176.000 176.000 177.402 -1.402 RESID 70 (D): CA 55.600 55.600 54.410 1.190 RESID 70 (D): CB 41.000 41.000 41.663 -0.663 RESID 71 (K): N 121.200 121.200 123.053 -1.853 RESID 71 (K): HA 4.220 4.220 4.428 -0.208 RESID 71 (K): C 177.500 177.500 176.839 0.661 RESID 71 (K): CA 57.100 57.100 57.772 -0.672 RESID 71 (K): CB 32.600 32.600 32.577 0.023 RESID 71 (K): H 8.260 8.260 8.866 -0.606 RESID 72 (L): N 121.600 121.600 119.073 2.527 RESID 72 (L): CA 55.300 55.300 53.586 1.714 RESID 72 (L): CB 42.100 42.100 42.877 -0.777 RESID 72 (L): H 8.330 8.330 8.040 0.290 RESID 73 (A): N 123.900 123.900 123.878 0.022 RESID 73 (A): HA 4.410 4.410 4.308 0.102 RESID 73 (A): C 177.900 177.900 177.501 0.399 RESID 73 (A): CA 52.500 52.500 52.410 0.090 RESID 73 (A): CB 18.800 18.800 17.600 1.200 RESID 73 (A): H 8.250 8.250 7.343 0.907 RESID 74 (T): N 112.000 112.000 115.650 -3.650 RESID 74 (T): HA 4.400 4.400 4.401 -0.001 RESID 74 (T): C 175.200 175.200 175.941 -0.741 RESID 74 (T): CA 61.700 61.700 61.502 0.198 RESID 74 (T): CB 69.700 69.700 68.614 1.086 RESID 74 (T): H 8.160 8.160 7.789 0.371 RESID 75 (G): N 110.600 110.600 115.070 -4.470 RESID 75 (G): C 174.100 174.100 173.559 0.541 RESID 75 (G): CA 45.400 45.400 44.859 0.541 RESID 75 (G): H 8.540 8.540 8.790 -0.250 RESID 76 (R): N 120.100 120.100 121.238 -1.138 RESID 76 (R): HA 4.370 4.370 4.397 -0.027 RESID 76 (R): C 176.600 176.600 175.226 1.374 RESID 76 (R): CA 56.000 56.000 56.303 -0.303 RESID 76 (R): CB 30.400 30.400 32.315 -1.915 RESID 76 (R): H 8.340 8.340 8.007 0.333 RESID 77 (G): N 109.400 109.400 111.694 -2.294 RESID 77 (G): C 173.800 173.800 173.748 0.052 RESID 77 (G): CA 44.900 44.900 44.687 0.213 RESID 77 (G): H 8.560 8.560 8.242 0.318 RESID 78 (F): N 119.200 119.200 120.881 -1.681 RESID 78 (F): C 175.500 175.500 175.735 -0.235 RESID 78 (F): CA 57.800 57.800 57.815 -0.015 RESID 78 (F): CB 39.300 39.300 39.700 -0.400 RESID 78 (F): H 8.270 8.270 8.776 -0.506 RESID 79 (D): N 121.400 121.400 121.107 0.293 RESID 79 (D): HA 4.630 4.630 4.523 0.107 RESID 79 (D): C 175.000 175.000 175.995 -0.995 RESID 79 (D): CA 54.300 54.300 54.326 -0.026 RESID 79 (D): CB 40.700 40.700 39.263 1.438 RESID 79 (D): H 8.540 8.540 8.364 0.176 N HA C CA CB H RESID 3 (G): -1.177 ----- -0.575 -0.140 ----- 0.631 RESID 4 (S): -1.228 -0.138 -1.744 0.811 -0.837 0.441 RESID 5 (M): ----- -0.085 -0.989 4.771 1.277 ----- RESID 6 (S): 8.654 0.386 0.587 -1.901 1.382 0.077 RESID 7 (I): 2.820 0.009 ----- -0.353 2.285 0.397 RESID 8 (N): -0.377 ----- ----- -2.585 -0.392 0.223 RESID 13 (D): ----- 0.222 0.124 -0.835 -0.047 ----- RESID 14 (N): 1.096 ----- 0.075 0.020 -0.697 0.809 RESID 15 (G): -0.547 ----- -0.589 -0.673 ----- 0.506 RESID 16 (S): -4.157 0.103 1.066 0.042 -0.963 0.091 RESID 17 (F): -4.383 ----- ----- -0.973 5.543 1.308 RESID 18 (F): -1.225 1.198 3.936 0.079 3.087 3.499 RESID 19 (V): -4.519 ----- 0.899 1.040 -3.240 -0.240 RESID 20 (L): -2.263 0.684 2.082 -1.240 ----- 0.105 RESID 21 (V): -5.688 0.273 0.276 0.330 ----- 0.046 RESID 22 (N): -1.167 ----- 1.277 -2.634 ----- -1.496 RESID 23 (D): -3.725 0.136 -0.184 -1.023 -0.744 -0.368 RESID 24 (E): -0.863 0.110 -0.166 -0.903 0.583 -0.688 RESID 25 (E): -0.968 -0.075 0.795 0.206 -0.798 0.310 RESID 26 (Q): -1.095 0.204 ----- -1.009 -0.218 0.203 RESID 27 (H): ----- 0.281 -0.304 0.070 ----- ----- RESID 28 (S): -7.464 ----- 0.803 -0.018 ----- -0.573 RESID 29 (L): 7.226 0.182 ----- 1.318 ----- 0.682 RESID 31 (P): ----- 0.725 -0.090 -0.511 1.099 ----- RESID 32 (A): -5.072 -0.099 0.336 0.339 -0.567 0.376 RESID 33 (F): -4.746 0.128 -0.749 -1.882 -1.389 -0.656 RESID 34 (A): 3.851 0.028 2.584 -0.925 -1.165 -0.490 RESID 35 (D): 4.746 -0.186 0.841 0.766 -1.707 0.603 RESID 36 (V): 2.079 ----- ----- 1.775 0.653 0.619 RESID 37 (P): ----- -0.270 -0.620 -1.095 -0.047 ----- RESID 38 (A): -5.498 0.544 0.992 0.311 -0.920 0.054 RESID 39 (G): 3.334 ----- 1.388 -0.001 ----- 0.547 RESID 40 (W): 2.252 ----- 0.322 1.931 0.023 1.354 RESID 41 (R): -2.609 ----- 0.039 -0.192 -0.201 0.079 RESID 42 (V): -3.246 -0.148 2.517 1.585 -0.550 -0.166 RESID 43 (V): -9.284 0.970 -0.693 -2.931 1.183 0.434 RESID 44 (H): 3.174 -0.258 -1.228 3.033 -0.611 -0.070 RESID 45 (G): 1.459 ----- 1.013 -1.905 ----- -0.889 RESID 46 (E): 1.873 0.002 0.324 0.122 0.873 0.347 RESID 47 (A): -1.623 0.124 -1.124 -0.204 0.791 1.062 RESID 48 (D): -1.898 ----- -1.521 -0.970 -0.802 0.147 RESID 49 (R): 0.478 -0.571 1.007 1.470 ----- 0.659 RESID 50 (A): -3.128 -0.033 1.010 0.298 -0.133 0.086 RESID 51 (A): 0.714 -0.053 2.143 -0.076 0.659 -0.128 RESID 52 (C): 0.453 0.156 0.079 0.952 0.858 0.213 RESID 53 (L): 1.303 0.246 0.675 0.521 -1.010 0.415 RESID 54 (E): 1.010 0.084 -0.444 0.192 -0.160 0.110 RESID 55 (Y): -1.481 -0.264 ----- 1.179 -0.691 -0.373 RESID 56 (I): ----- ----- -0.030 ----- 0.367 ----- RESID 57 (E): 1.570 -0.054 -0.054 0.182 -0.848 0.662 RESID 58 (E): -2.056 -0.276 0.597 -0.354 -0.908 -0.076 RESID 59 (H): -2.940 ----- ----- 1.370 -0.450 -0.476 RESID 63 (I): ----- ----- ----- ----- -0.285 ----- RESID 68 (L): ----- ----- ----- -0.727 -0.566 ----- RESID 69 (R): 1.234 ----- ----- ----- ----- 0.596 RESID 70 (D): ----- ----- -1.402 1.190 -0.663 ----- RESID 71 (K): -1.853 -0.208 0.661 -0.672 0.023 -0.606 RESID 72 (L): 2.527 ----- ----- 1.714 -0.777 0.290 RESID 73 (A): 0.022 0.102 0.399 0.090 1.200 0.907 RESID 74 (T): -3.650 -0.001 -0.741 0.198 1.086 0.371 RESID 75 (G): -4.470 ----- 0.541 0.541 ----- -0.250 RESID 76 (R): -1.138 -0.027 1.374 -0.303 -1.915 0.333 RESID 77 (G): -2.294 ----- 0.052 0.213 ----- 0.318 RESID 78 (F): -1.681 ----- -0.235 -0.015 -0.400 -0.506 RESID 79 (D): 0.293 0.107 -0.995 -0.026 1.438 0.176 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 56 Average Difference: 0.845 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 51 Average Difference: -0.035 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 53 Average Difference: -0.308 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 63 Average Difference: 0.125 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 52 Average Difference: -0.019 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 56 Average Difference: -0.215 +/- 0.697 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 63.565 -10.065 RESID 2 (P): CB 32.200 32.200 32.224 -0.024 RESID 3 (G): N 109.800 109.800 105.794 4.006 RESID 3 (G): C 174.100 174.100 173.750 0.350 RESID 3 (G): CA 45.100 45.100 44.333 0.767 RESID 3 (G): H 8.800 8.800 8.125 0.675 RESID 4 (S): N 115.200 115.200 119.176 -3.976 RESID 4 (S): HA 4.510 4.510 4.403 0.107 RESID 4 (S): C 174.400 174.400 174.202 0.198 RESID 4 (S): CA 58.200 58.200 59.265 -1.065 RESID 4 (S): CB 63.500 63.500 62.998 0.502 RESID 4 (S): H 8.280 8.280 8.047 0.233 RESID 5 (M): HA 4.200 4.200 4.489 -0.289 RESID 5 (M): C 175.800 175.800 175.909 -0.109 RESID 5 (M): CA 61.900 61.900 54.860 7.040 RESID 5 (M): CB 32.900 32.900 32.583 0.317 RESID 6 (S): N 119.700 119.700 113.682 6.018 RESID 6 (S): HA 4.550 4.550 4.594 -0.044 RESID 6 (S): C 174.100 174.100 173.442 0.658 RESID 6 (S): CA 57.700 57.700 57.444 0.256 RESID 6 (S): CB 63.500 63.500 65.511 -2.011 RESID 6 (S): H 8.530 8.530 7.737 0.793 RESID 7 (I): N 122.400 122.400 123.551 -1.151 RESID 7 (I): HA 4.240 4.240 4.253 -0.013 RESID 7 (I): CA 60.500 60.500 60.584 -0.083 RESID 7 (I): CB 38.800 38.800 37.736 1.064 RESID 7 (I): H 8.360 8.360 8.370 -0.010 RESID 8 (N): N 123.600 123.600 128.437 -4.837 RESID 8 (N): CA 51.000 51.000 51.765 -0.765 RESID 8 (N): CB 38.800 38.800 38.382 0.418 RESID 8 (N): H 8.700 8.700 8.684 0.016 RESID 13 (D): HA 4.620 4.620 4.447 0.173 RESID 13 (D): C 176.800 176.800 178.013 -1.213 RESID 13 (D): CA 55.700 55.700 57.221 -1.520 RESID 13 (D): CB 40.900 40.900 40.250 0.650 RESID 14 (N): N 117.700 117.700 117.073 0.627 RESID 14 (N): C 175.600 175.600 176.716 -1.116 RESID 14 (N): CA 53.300 53.300 52.673 0.627 RESID 14 (N): CB 39.100 39.100 38.544 0.556 RESID 14 (N): H 8.720 8.720 8.000 0.720 RESID 15 (G): N 107.500 107.500 109.032 -1.532 RESID 15 (G): C 172.600 172.600 174.659 -2.059 RESID 15 (G): CA 45.100 45.100 45.840 -0.740 RESID 15 (G): H 8.160 8.160 7.892 0.268 RESID 16 (S): N 114.000 114.000 116.168 -2.168 RESID 16 (S): HA 4.710 4.710 4.715 -0.005 RESID 16 (S): C 174.100 174.100 173.297 0.803 RESID 16 (S): CA 57.300 57.300 57.602 -0.303 RESID 16 (S): CB 64.200 64.200 64.769 -0.569 RESID 16 (S): H 7.780 7.780 7.631 0.149 RESID 17 (F): N 123.000 123.000 126.130 -3.130 RESID 17 (F): CA 57.700 57.700 58.448 -0.748 RESID 17 (F): CB 46.000 46.000 38.655 7.345 RESID 17 (F): H 9.570 9.570 7.844 1.726 RESID 18 (F): N 114.900 114.900 123.766 -8.866 RESID 18 (F): HA 5.760 5.760 5.209 0.551 RESID 18 (F): C 177.000 177.000 173.106 3.894 RESID 18 (F): CA 55.400 55.400 55.094 0.306 RESID 18 (F): CB 44.200 44.200 41.233 2.966 RESID 18 (F): H 9.680 9.680 7.023 2.657 RESID 19 (V): N 117.000 117.000 121.710 -4.710 RESID 19 (V): C 175.000 175.000 173.733 1.267 RESID 19 (V): CA 62.400 62.400 61.368 1.032 RESID 19 (V): CB 33.000 33.000 35.776 -2.776 RESID 19 (V): H 8.720 8.720 9.138 -0.418 RESID 20 (L): N 126.400 126.400 128.677 -2.277 RESID 20 (L): HA 5.870 5.870 4.743 1.127 RESID 20 (L): C 176.800 176.800 174.363 2.437 RESID 20 (L): CA 52.000 52.000 53.407 -1.407 RESID 20 (L): H 9.490 9.490 9.087 0.403 RESID 21 (V): N 114.200 114.200 126.316 -12.116 RESID 21 (V): HA 5.740 5.740 5.138 0.602 RESID 21 (V): C 174.600 174.600 175.152 -0.552 RESID 21 (V): CA 59.100 59.100 60.745 -1.645 RESID 21 (V): H 9.210 9.210 9.052 0.158 RESID 22 (N): N 121.000 121.000 125.922 -4.922 RESID 22 (N): C 177.500 177.500 176.127 1.373 RESID 22 (N): CA 49.600 49.600 53.072 -3.472 RESID 22 (N): H 7.390 7.390 8.953 -1.563 RESID 23 (D): N 117.600 117.600 120.959 -3.359 RESID 23 (D): HA 4.500 4.500 4.411 0.089 RESID 23 (D): C 176.500 176.500 176.510 -0.010 RESID 23 (D): CA 56.100 56.100 56.877 -0.777 RESID 23 (D): CB 39.700 39.700 40.264 -0.563 RESID 23 (D): H 8.380 8.380 8.866 -0.486 RESID 24 (E): N 117.900 117.900 118.826 -0.926 RESID 24 (E): HA 4.440 4.440 4.320 0.120 RESID 24 (E): C 175.100 175.100 175.846 -0.746 RESID 24 (E): CA 55.400 55.400 56.475 -1.075 RESID 24 (E): CB 29.100 29.100 28.817 0.283 RESID 24 (E): H 7.300 7.300 8.027 -0.727 RESID 25 (E): N 113.000 113.000 114.209 -1.209 RESID 25 (E): HA 3.830 3.830 4.012 -0.182 RESID 25 (E): C 175.900 175.900 174.853 1.047 RESID 25 (E): CA 57.700 57.700 57.255 0.445 RESID 25 (E): CB 26.500 26.500 27.816 -1.316 RESID 25 (E): H 8.120 8.120 7.845 0.275 RESID 26 (Q): N 117.100 117.100 118.813 -1.713 RESID 26 (Q): HA 4.370 4.370 4.223 0.147 RESID 26 (Q): CA 54.600 54.600 55.484 -0.884 RESID 26 (Q): CB 29.400 29.400 28.713 0.687 RESID 26 (Q): H 7.770 7.770 7.923 -0.153 RESID 27 (H): HA 6.120 6.120 5.587 0.533 RESID 27 (H): C 174.100 174.100 174.609 -0.509 RESID 27 (H): CA 53.900 53.900 53.965 -0.065 RESID 28 (S): N 111.900 111.900 118.298 -6.398 RESID 28 (S): C 173.200 173.200 172.708 0.492 RESID 28 (S): CA 57.700 57.700 56.093 1.607 RESID 28 (S): H 8.830 8.830 9.059 -0.229 RESID 29 (L): N 126.000 126.000 118.058 7.942 RESID 29 (L): HA 5.310 5.310 4.784 0.526 RESID 29 (L): CA 55.200 55.200 53.492 1.708 RESID 29 (L): H 8.840 8.840 8.297 0.543 RESID 31 (P): HA 5.070 5.070 3.890 1.180 RESID 31 (P): C 176.300 176.300 176.213 0.087 RESID 31 (P): CA 62.000 62.000 62.409 -0.409 RESID 31 (P): CB 32.000 32.000 30.482 1.518 RESID 32 (A): N 121.500 121.500 126.516 -5.016 RESID 32 (A): HA 3.860 3.860 3.491 0.369 RESID 32 (A): C 177.600 177.600 177.120 0.480 RESID 32 (A): CA 53.500 53.500 53.400 0.100 RESID 32 (A): CB 17.600 17.600 18.157 -0.557 RESID 32 (A): H 7.940 7.940 7.584 0.356 RESID 33 (F): N 111.800 111.800 112.495 -0.695 RESID 33 (F): HA 4.540 4.540 4.514 0.026 RESID 33 (F): C 174.700 174.700 174.812 -0.112 RESID 33 (F): CA 56.400 56.400 56.253 0.147 RESID 33 (F): CB 37.500 37.500 38.572 -1.072 RESID 33 (F): H 6.970 6.970 7.122 -0.152 RESID 34 (A): N 125.700 125.700 122.762 2.938 RESID 34 (A): HA 4.630 4.630 4.464 0.166 RESID 34 (A): C 177.700 177.700 175.382 2.318 RESID 34 (A): CA 50.300 50.300 51.310 -1.010 RESID 34 (A): CB 20.200 20.200 20.835 -0.635 RESID 34 (A): H 7.080 7.080 7.395 -0.315 RESID 35 (D): N 124.700 124.700 118.953 5.747 RESID 35 (D): HA 4.500 4.500 4.674 -0.174 RESID 35 (D): C 176.400 176.400 175.736 0.664 RESID 35 (D): CA 55.000 55.000 53.792 1.208 RESID 35 (D): CB 40.100 40.100 41.574 -1.474 RESID 35 (D): H 8.960 8.960 8.396 0.564 RESID 36 (V): N 125.800 125.800 126.690 -0.890 RESID 36 (V): CA 61.300 61.300 59.159 2.141 RESID 36 (V): CB 32.100 32.100 31.711 0.389 RESID 36 (V): H 8.700 8.700 8.395 0.305 RESID 37 (P): HA 4.270 4.270 4.543 -0.273 RESID 37 (P): C 175.600 175.600 176.895 -1.295 RESID 37 (P): CA 62.100 62.100 62.926 -0.826 RESID 37 (P): CB 31.400 31.400 31.886 -0.486 RESID 38 (A): N 122.800 122.800 127.906 -5.106 RESID 38 (A): HA 4.230 4.230 3.626 0.604 RESID 38 (A): C 179.100 179.100 178.046 1.054 RESID 38 (A): CA 53.200 53.200 52.834 0.367 RESID 38 (A): CB 18.100 18.100 19.007 -0.907 RESID 38 (A): H 8.380 8.380 8.278 0.102 RESID 39 (G): N 110.000 110.000 107.106 2.894 RESID 39 (G): C 173.800 173.800 172.607 1.193 RESID 39 (G): CA 44.600 44.600 44.557 0.043 RESID 39 (G): H 8.880 8.880 8.276 0.604 RESID 40 (W): N 120.300 120.300 117.271 3.029 RESID 40 (W): C 174.800 174.800 173.842 0.958 RESID 40 (W): CA 56.100 56.100 54.279 1.821 RESID 40 (W): CB 31.600 31.600 31.116 0.484 RESID 40 (W): H 7.810 7.810 6.489 1.321 RESID 41 (R): N 117.800 117.800 120.781 -2.981 RESID 41 (R): C 174.700 174.700 174.183 0.517 RESID 41 (R): CA 54.000 54.000 55.716 -1.716 RESID 41 (R): CB 32.900 32.900 34.558 -1.658 RESID 41 (R): H 9.260 9.260 9.131 0.129 RESID 42 (V): N 122.400 122.400 126.874 -4.474 RESID 42 (V): HA 4.090 4.090 4.149 -0.059 RESID 42 (V): C 177.900 177.900 175.122 2.778 RESID 42 (V): CA 63.300 63.300 62.195 1.105 RESID 42 (V): CB 32.200 32.200 33.134 -0.934 RESID 42 (V): H 8.790 8.790 8.847 -0.057 RESID 43 (V): N 119.100 119.100 129.166 -10.066 RESID 43 (V): HA 4.790 4.790 4.107 0.683 RESID 43 (V): C 174.700 174.700 175.074 -0.374 RESID 43 (V): CA 60.600 60.600 62.788 -2.188 RESID 43 (V): CB 33.700 33.700 33.517 0.184 RESID 43 (V): H 9.140 9.140 8.921 0.219 RESID 44 (H): N 119.200 119.200 116.951 2.249 RESID 44 (H): HA 4.550 4.550 4.780 -0.230 RESID 44 (H): C 173.400 173.400 174.185 -0.785 RESID 44 (H): CA 57.400 57.400 54.928 2.472 RESID 44 (H): CB 32.700 32.700 32.976 -0.276 RESID 44 (H): H 7.720 7.720 7.797 -0.077 RESID 45 (G): N 111.800 111.800 110.617 1.183 RESID 45 (G): C 174.600 174.600 173.818 0.782 RESID 45 (G): CA 42.100 42.100 43.859 -1.759 RESID 45 (G): H 7.680 7.680 8.444 -0.764 RESID 46 (E): N 121.400 121.400 118.098 3.302 RESID 46 (E): HA 4.190 4.190 3.970 0.220 RESID 46 (E): C 175.200 175.200 175.711 -0.511 RESID 46 (E): CA 57.000 57.000 57.059 -0.059 RESID 46 (E): CB 30.400 30.400 29.135 1.265 RESID 46 (E): H 8.680 8.680 8.447 0.233 RESID 47 (A): N 126.700 126.700 128.914 -2.214 RESID 47 (A): HA 4.800 4.800 4.673 0.127 RESID 47 (A): C 174.900 174.900 176.278 -1.378 RESID 47 (A): CA 51.000 51.000 50.848 0.152 RESID 47 (A): CB 22.000 22.000 21.838 0.162 RESID 47 (A): H 9.430 9.430 8.242 1.188 RESID 48 (D): N 117.400 117.400 119.191 -1.791 RESID 48 (D): C 175.800 175.800 177.320 -1.520 RESID 48 (D): CA 53.800 53.800 53.778 0.022 RESID 48 (D): CB 40.900 40.900 42.241 -1.341 RESID 48 (D): H 8.560 8.560 8.441 0.119 RESID 49 (R): N 121.500 121.500 120.653 0.847 RESID 49 (R): HA 3.360 3.360 3.929 -0.569 RESID 49 (R): C 179.000 179.000 178.186 0.814 RESID 49 (R): CA 60.900 60.900 59.845 1.055 RESID 49 (R): H 9.310 9.310 8.710 0.600 RESID 50 (A): N 119.000 119.000 119.919 -0.919 RESID 50 (A): HA 4.070 4.070 4.112 -0.042 RESID 50 (A): C 180.500 180.500 179.517 0.983 RESID 50 (A): CA 55.200 55.200 54.842 0.358 RESID 50 (A): CB 17.700 17.700 17.941 -0.240 RESID 50 (A): H 8.620 8.620 8.559 0.061 RESID 51 (A): N 121.700 121.700 121.206 0.494 RESID 51 (A): HA 4.330 4.330 4.414 -0.084 RESID 51 (A): C 182.300 182.300 179.378 2.922 RESID 51 (A): CA 54.600 54.600 54.295 0.305 RESID 51 (A): CB 18.800 18.800 18.139 0.661 RESID 51 (A): H 8.340 8.340 7.774 0.566 RESID 52 (C): N 117.900 117.900 119.306 -1.406 RESID 52 (C): HA 4.140 4.140 4.438 -0.298 RESID 52 (C): C 176.800 176.800 176.951 -0.151 RESID 52 (C): CA 64.500 64.500 61.918 2.582 RESID 52 (C): CB 27.100 27.100 26.759 0.341 RESID 52 (C): H 8.300 8.300 8.094 0.206 RESID 53 (L): N 120.600 120.600 118.486 2.114 RESID 53 (L): HA 4.170 4.170 3.997 0.173 RESID 53 (L): C 179.900 179.900 179.126 0.774 RESID 53 (L): CA 58.100 58.100 57.660 0.440 RESID 53 (L): CB 40.500 40.500 41.664 -1.164 RESID 53 (L): H 8.780 8.780 8.196 0.584 RESID 54 (E): N 120.600 120.600 120.269 0.331 RESID 54 (E): HA 4.120 4.120 4.059 0.061 RESID 54 (E): C 178.300 178.300 178.853 -0.553 RESID 54 (E): CA 59.300 59.300 59.567 -0.267 RESID 54 (E): CB 29.400 29.400 29.622 -0.222 RESID 54 (E): H 8.350 8.350 7.787 0.563 RESID 55 (Y): N 120.800 120.800 121.282 -0.482 RESID 55 (Y): HA 4.150 4.150 4.211 -0.061 RESID 55 (Y): CA 61.700 61.700 61.093 0.607 RESID 55 (Y): CB 37.600 37.600 38.326 -0.726 RESID 55 (Y): H 7.890 7.890 8.402 -0.512 RESID 56 (I): C 176.700 176.700 176.484 0.216 RESID 56 (I): CB 38.200 38.200 38.195 0.005 RESID 57 (E): N 119.400 119.400 118.410 0.990 RESID 57 (E): HA 4.030 4.030 3.786 0.244 RESID 57 (E): C 177.700 177.700 178.366 -0.666 RESID 57 (E): CA 58.500 58.500 58.390 0.110 RESID 57 (E): CB 28.900 28.900 29.773 -0.874 RESID 57 (E): H 8.290 8.290 7.331 0.959 RESID 58 (E): N 115.000 115.000 117.032 -2.032 RESID 58 (E): HA 3.880 3.880 4.102 -0.222 RESID 58 (E): C 177.600 177.600 176.197 1.403 RESID 58 (E): CA 57.700 57.700 57.182 0.518 RESID 58 (E): CB 29.400 29.400 30.247 -0.847 RESID 58 (E): H 7.780 7.780 7.955 -0.175 RESID 59 (H): N 113.700 113.700 114.425 -0.725 RESID 59 (H): CA 58.400 58.400 56.824 1.576 RESID 59 (H): CB 28.000 28.000 28.795 -0.795 RESID 59 (H): H 7.420 7.420 7.740 -0.320 RESID 63 (I): CB 38.600 38.600 39.305 -0.705 RESID 68 (L): CA 55.700 55.700 55.052 0.648 RESID 68 (L): CB 42.100 42.100 42.888 -0.788 RESID 69 (R): N 121.100 121.100 118.540 2.560 RESID 69 (R): H 8.550 8.550 8.204 0.346 RESID 70 (D): C 176.000 176.000 175.847 0.153 RESID 70 (D): CA 55.600 55.600 55.037 0.563 RESID 70 (D): CB 41.000 41.000 40.268 0.732 RESID 71 (K): N 121.200 121.200 119.164 2.036 RESID 71 (K): HA 4.220 4.220 4.232 -0.012 RESID 71 (K): C 177.500 177.500 176.755 0.745 RESID 71 (K): CA 57.100 57.100 56.402 0.698 RESID 71 (K): CB 32.600 32.600 32.006 0.594 RESID 71 (K): H 8.260 8.260 8.318 -0.058 RESID 72 (L): N 121.600 121.600 118.968 2.632 RESID 72 (L): CA 55.300 55.300 56.607 -1.307 RESID 72 (L): CB 42.100 42.100 42.298 -0.199 RESID 72 (L): H 8.330 8.330 7.845 0.485 RESID 73 (A): N 123.900 123.900 120.668 3.232 RESID 73 (A): HA 4.410 4.410 4.493 -0.083 RESID 73 (A): C 177.900 177.900 177.658 0.242 RESID 73 (A): CA 52.500 52.500 51.502 0.998 RESID 73 (A): CB 18.800 18.800 17.968 0.832 RESID 73 (A): H 8.250 8.250 7.569 0.681 RESID 74 (T): N 112.000 112.000 115.404 -3.404 RESID 74 (T): HA 4.400 4.400 4.119 0.281 RESID 74 (T): C 175.200 175.200 176.126 -0.926 RESID 74 (T): CA 61.700 61.700 64.312 -2.612 RESID 74 (T): CB 69.700 69.700 68.948 0.752 RESID 74 (T): H 8.160 8.160 7.741 0.419 RESID 75 (G): N 110.600 110.600 110.111 0.489 RESID 75 (G): C 174.100 174.100 174.355 -0.255 RESID 75 (G): CA 45.400 45.400 44.493 0.907 RESID 75 (G): H 8.540 8.540 8.265 0.275 RESID 76 (R): N 120.100 120.100 123.410 -3.310 RESID 76 (R): HA 4.370 4.370 4.250 0.120 RESID 76 (R): C 176.600 176.600 176.370 0.230 RESID 76 (R): CA 56.000 56.000 55.537 0.463 RESID 76 (R): CB 30.400 30.400 30.636 -0.236 RESID 76 (R): H 8.340 8.340 7.745 0.595 RESID 77 (G): N 109.400 109.400 107.786 1.614 RESID 77 (G): C 173.800 173.800 173.353 0.447 RESID 77 (G): CA 44.900 44.900 44.318 0.582 RESID 77 (G): H 8.560 8.560 7.793 0.767 RESID 78 (F): N 119.200 119.200 119.031 0.169 RESID 78 (F): C 175.500 175.500 175.767 -0.267 RESID 78 (F): CA 57.800 57.800 56.806 0.994 RESID 78 (F): CB 39.300 39.300 39.821 -0.521 RESID 78 (F): H 8.270 8.270 7.871 0.399 RESID 79 (D): N 121.400 121.400 121.394 0.006 RESID 79 (D): HA 4.630 4.630 4.439 0.191 RESID 79 (D): C 175.000 175.000 176.674 -1.674 RESID 79 (D): CA 54.300 54.300 55.415 -1.115 RESID 79 (D): CB 40.700 40.700 41.150 -0.450 RESID 79 (D): H 8.540 8.540 8.808 -0.268 N HA C CA CB H RESID 3 (G): 4.006 ----- 0.350 0.767 ----- 0.675 RESID 4 (S): -3.976 0.107 0.198 -1.065 0.502 0.233 RESID 5 (M): ----- -0.289 -0.109 7.040 0.317 ----- RESID 6 (S): 6.018 -0.044 0.658 0.256 -2.011 0.793 RESID 7 (I): -1.151 -0.013 ----- -0.083 1.064 -0.010 RESID 8 (N): -4.837 ----- ----- -0.765 0.418 0.016 RESID 13 (D): ----- 0.173 -1.213 -1.520 0.650 ----- RESID 14 (N): 0.627 ----- -1.116 0.627 0.556 0.720 RESID 15 (G): -1.532 ----- -2.059 -0.740 ----- 0.268 RESID 16 (S): -2.168 -0.005 0.803 -0.303 -0.569 0.149 RESID 17 (F): -3.130 ----- ----- -0.748 7.345 1.726 RESID 18 (F): -8.866 0.551 3.894 0.306 2.966 2.657 RESID 19 (V): -4.710 ----- 1.267 1.032 -2.776 -0.418 RESID 20 (L): -2.277 1.127 2.437 -1.407 ----- 0.403 RESID 21 (V): -12.116 0.602 -0.552 -1.645 ----- 0.158 RESID 22 (N): -4.922 ----- 1.373 -3.472 ----- -1.563 RESID 23 (D): -3.359 0.089 -0.010 -0.777 -0.563 -0.486 RESID 24 (E): -0.926 0.120 -0.746 -1.075 0.283 -0.727 RESID 25 (E): -1.209 -0.182 1.047 0.445 -1.316 0.275 RESID 26 (Q): -1.713 0.147 ----- -0.884 0.687 -0.153 RESID 27 (H): ----- 0.533 -0.509 -0.065 ----- ----- RESID 28 (S): -6.398 ----- 0.492 1.607 ----- -0.229 RESID 29 (L): 7.942 0.526 ----- 1.708 ----- 0.543 RESID 31 (P): ----- 1.180 0.087 -0.409 1.518 ----- RESID 32 (A): -5.016 0.369 0.480 0.100 -0.557 0.356 RESID 33 (F): -0.695 0.026 -0.112 0.147 -1.072 -0.152 RESID 34 (A): 2.938 0.166 2.318 -1.010 -0.635 -0.315 RESID 35 (D): 5.747 -0.174 0.664 1.208 -1.474 0.564 RESID 36 (V): -0.890 ----- ----- 2.141 0.389 0.305 RESID 37 (P): ----- -0.273 -1.295 -0.826 -0.486 ----- RESID 38 (A): -5.106 0.604 1.054 0.367 -0.907 0.102 RESID 39 (G): 2.894 ----- 1.193 0.043 ----- 0.604 RESID 40 (W): 3.029 ----- 0.958 1.821 0.484 1.321 RESID 41 (R): -2.981 ----- 0.517 -1.716 -1.658 0.129 RESID 42 (V): -4.474 -0.059 2.778 1.105 -0.934 -0.057 RESID 43 (V): -10.066 0.683 -0.374 -2.188 0.184 0.219 RESID 44 (H): 2.249 -0.230 -0.785 2.472 -0.276 -0.077 RESID 45 (G): 1.183 ----- 0.782 -1.759 ----- -0.764 RESID 46 (E): 3.302 0.220 -0.511 -0.059 1.265 0.233 RESID 47 (A): -2.214 0.127 -1.378 0.152 0.162 1.188 RESID 48 (D): -1.791 ----- -1.520 0.022 -1.341 0.119 RESID 49 (R): 0.847 -0.569 0.814 1.055 ----- 0.600 RESID 50 (A): -0.919 -0.042 0.983 0.358 -0.240 0.061 RESID 51 (A): 0.494 -0.084 2.922 0.305 0.661 0.566 RESID 52 (C): -1.406 -0.298 -0.151 2.582 0.341 0.206 RESID 53 (L): 2.114 0.173 0.774 0.440 -1.164 0.584 RESID 54 (E): 0.331 0.061 -0.553 -0.267 -0.222 0.563 RESID 55 (Y): -0.482 -0.061 ----- 0.607 -0.726 -0.512 RESID 56 (I): ----- ----- 0.216 ----- 0.005 ----- RESID 57 (E): 0.990 0.244 -0.666 0.110 -0.874 0.959 RESID 58 (E): -2.032 -0.222 1.403 0.518 -0.847 -0.175 RESID 59 (H): -0.725 ----- ----- 1.576 -0.795 -0.320 RESID 63 (I): ----- ----- ----- ----- -0.705 ----- RESID 68 (L): ----- ----- ----- 0.648 -0.788 ----- RESID 69 (R): 2.560 ----- ----- ----- ----- 0.346 RESID 70 (D): ----- ----- 0.153 0.563 0.732 ----- RESID 71 (K): 2.036 -0.012 0.745 0.698 0.594 -0.058 RESID 72 (L): 2.632 ----- ----- -1.307 -0.199 0.485 RESID 73 (A): 3.232 -0.083 0.242 0.998 0.832 0.681 RESID 74 (T): -3.404 0.281 -0.926 -2.612 0.752 0.419 RESID 75 (G): 0.489 ----- -0.255 0.907 ----- 0.275 RESID 76 (R): -3.310 0.120 0.230 0.463 -0.236 0.595 RESID 77 (G): 1.614 ----- 0.447 0.582 ----- 0.767 RESID 78 (F): 0.169 ----- -0.267 0.994 -0.521 0.399 RESID 79 (D): 0.006 0.191 -1.674 -1.115 -0.450 -0.268 DATA CS_STAT_INFO N RMS: 3.879 ppm Count: 56 Average Difference: 0.917 +/- 3.803 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 51 Average Difference: -0.057 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 53 Average Difference: -0.292 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 63 Average Difference: 0.018 +/- 1.962 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 52 Average Difference: 0.032 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 56 Average Difference: -0.267 +/- 0.628 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.895 -9.395 RESID 2 (P): CB 32.200 32.200 32.749 -0.549 RESID 3 (G): N 109.800 109.800 108.058 1.742 RESID 3 (G): C 174.100 174.100 173.793 0.307 RESID 3 (G): CA 45.100 45.100 44.225 0.875 RESID 3 (G): H 8.800 8.800 7.811 0.989 RESID 4 (S): N 115.200 115.200 119.622 -4.422 RESID 4 (S): HA 4.510 4.510 4.782 -0.272 RESID 4 (S): C 174.400 174.400 175.669 -1.269 RESID 4 (S): CA 58.200 58.200 56.626 1.574 RESID 4 (S): CB 63.500 63.500 64.261 -0.761 RESID 4 (S): H 8.280 8.280 8.366 -0.086 RESID 5 (M): HA 4.200 4.200 4.387 -0.187 RESID 5 (M): C 175.800 175.800 176.034 -0.234 RESID 5 (M): CA 61.900 61.900 57.126 4.774 RESID 5 (M): CB 32.900 32.900 32.062 0.838 RESID 6 (S): N 119.700 119.700 109.717 9.983 RESID 6 (S): HA 4.550 4.550 4.620 -0.070 RESID 6 (S): C 174.100 174.100 173.805 0.295 RESID 6 (S): CA 57.700 57.700 57.654 0.046 RESID 6 (S): CB 63.500 63.500 64.992 -1.492 RESID 6 (S): H 8.530 8.530 7.685 0.845 RESID 7 (I): N 122.400 122.400 120.826 1.574 RESID 7 (I): HA 4.240 4.240 4.065 0.175 RESID 7 (I): CA 60.500 60.500 63.178 -2.679 RESID 7 (I): CB 38.800 38.800 37.502 1.298 RESID 7 (I): H 8.360 8.360 8.646 -0.286 RESID 8 (N): N 123.600 123.600 116.044 7.556 RESID 8 (N): CA 51.000 51.000 50.936 0.064 RESID 8 (N): CB 38.800 38.800 38.129 0.671 RESID 8 (N): H 8.700 8.700 7.713 0.987 RESID 13 (D): HA 4.620 4.620 4.617 0.003 RESID 13 (D): C 176.800 176.800 176.176 0.624 RESID 13 (D): CA 55.700 55.700 56.245 -0.545 RESID 13 (D): CB 40.900 40.900 40.367 0.533 RESID 14 (N): N 117.700 117.700 117.027 0.673 RESID 14 (N): C 175.600 175.600 175.698 -0.098 RESID 14 (N): CA 53.300 53.300 53.156 0.144 RESID 14 (N): CB 39.100 39.100 38.608 0.492 RESID 14 (N): H 8.720 8.720 8.101 0.619 RESID 15 (G): N 107.500 107.500 108.592 -1.092 RESID 15 (G): C 172.600 172.600 174.086 -1.486 RESID 15 (G): CA 45.100 45.100 44.324 0.776 RESID 15 (G): H 8.160 8.160 7.492 0.668 RESID 16 (S): N 114.000 114.000 117.128 -3.128 RESID 16 (S): HA 4.710 4.710 4.849 -0.139 RESID 16 (S): C 174.100 174.100 173.089 1.011 RESID 16 (S): CA 57.300 57.300 58.436 -1.136 RESID 16 (S): CB 64.200 64.200 61.498 2.702 RESID 16 (S): H 7.780 7.780 8.473 -0.693 RESID 17 (F): N 123.000 123.000 120.187 2.813 RESID 17 (F): CA 57.700 57.700 56.561 1.139 RESID 17 (F): CB 46.000 46.000 40.551 5.449 RESID 17 (F): H 9.570 9.570 8.343 1.227 RESID 18 (F): N 114.900 114.900 121.742 -6.842 RESID 18 (F): HA 5.760 5.760 4.869 0.891 RESID 18 (F): C 177.000 177.000 172.300 4.700 RESID 18 (F): CA 55.400 55.400 56.379 -0.979 RESID 18 (F): CB 44.200 44.200 42.285 1.915 RESID 18 (F): H 9.680 9.680 7.829 1.851 RESID 19 (V): N 117.000 117.000 119.203 -2.203 RESID 19 (V): C 175.000 175.000 173.261 1.739 RESID 19 (V): CA 62.400 62.400 60.887 1.513 RESID 19 (V): CB 33.000 33.000 33.962 -0.962 RESID 19 (V): H 8.720 8.720 8.660 0.060 RESID 20 (L): N 126.400 126.400 124.481 1.919 RESID 20 (L): HA 5.870 5.870 4.678 1.192 RESID 20 (L): C 176.800 176.800 174.330 2.470 RESID 20 (L): CA 52.000 52.000 53.427 -1.427 RESID 20 (L): H 9.490 9.490 8.649 0.841 RESID 21 (V): N 114.200 114.200 121.983 -7.783 RESID 21 (V): HA 5.740 5.740 5.102 0.638 RESID 21 (V): C 174.600 174.600 173.730 0.870 RESID 21 (V): CA 59.100 59.100 59.185 -0.085 RESID 21 (V): H 9.210 9.210 8.998 0.212 RESID 22 (N): N 121.000 121.000 126.978 -5.978 RESID 22 (N): C 177.500 177.500 175.963 1.537 RESID 22 (N): CA 49.600 49.600 53.005 -3.405 RESID 22 (N): H 7.390 7.390 8.701 -1.311 RESID 23 (D): N 117.600 117.600 123.418 -5.818 RESID 23 (D): HA 4.500 4.500 4.414 0.086 RESID 23 (D): C 176.500 176.500 176.524 -0.024 RESID 23 (D): CA 56.100 56.100 56.882 -0.782 RESID 23 (D): CB 39.700 39.700 40.972 -1.272 RESID 23 (D): H 8.380 8.380 8.492 -0.112 RESID 24 (E): N 117.900 117.900 117.419 0.481 RESID 24 (E): HA 4.440 4.440 4.278 0.162 RESID 24 (E): C 175.100 175.100 175.166 -0.066 RESID 24 (E): CA 55.400 55.400 56.250 -0.850 RESID 24 (E): CB 29.100 29.100 29.070 0.030 RESID 24 (E): H 7.300 7.300 8.245 -0.945 RESID 25 (E): N 113.000 113.000 116.109 -3.109 RESID 25 (E): HA 3.830 3.830 3.990 -0.160 RESID 25 (E): C 175.900 175.900 174.892 1.008 RESID 25 (E): CA 57.700 57.700 57.346 0.354 RESID 25 (E): CB 26.500 26.500 26.826 -0.326 RESID 25 (E): H 8.120 8.120 8.103 0.017 RESID 26 (Q): N 117.100 117.100 118.339 -1.239 RESID 26 (Q): HA 4.370 4.370 4.569 -0.200 RESID 26 (Q): CA 54.600 54.600 54.257 0.343 RESID 26 (Q): CB 29.400 29.400 31.189 -1.789 RESID 26 (Q): H 7.770 7.770 7.466 0.304 RESID 27 (H): HA 6.120 6.120 5.205 0.915 RESID 27 (H): C 174.100 174.100 174.685 -0.585 RESID 27 (H): CA 53.900 53.900 55.589 -1.689 RESID 28 (S): N 111.900 111.900 117.260 -5.360 RESID 28 (S): C 173.200 173.200 172.367 0.833 RESID 28 (S): CA 57.700 57.700 57.221 0.479 RESID 28 (S): H 8.830 8.830 9.142 -0.312 RESID 29 (L): N 126.000 126.000 118.313 7.687 RESID 29 (L): HA 5.310 5.310 4.864 0.446 RESID 29 (L): CA 55.200 55.200 54.254 0.946 RESID 29 (L): H 8.840 8.840 8.275 0.565 RESID 31 (P): HA 5.070 5.070 4.407 0.663 RESID 31 (P): C 176.300 176.300 176.474 -0.174 RESID 31 (P): CA 62.000 62.000 62.417 -0.417 RESID 31 (P): CB 32.000 32.000 31.183 0.817 RESID 32 (A): N 121.500 121.500 126.013 -4.513 RESID 32 (A): HA 3.860 3.860 3.810 0.050 RESID 32 (A): C 177.600 177.600 177.168 0.432 RESID 32 (A): CA 53.500 53.500 53.044 0.456 RESID 32 (A): CB 17.600 17.600 17.992 -0.392 RESID 32 (A): H 7.940 7.940 7.941 -0.001 RESID 33 (F): N 111.800 111.800 116.322 -4.522 RESID 33 (F): HA 4.540 4.540 4.434 0.106 RESID 33 (F): C 174.700 174.700 175.249 -0.549 RESID 33 (F): CA 56.400 56.400 58.059 -1.659 RESID 33 (F): CB 37.500 37.500 39.151 -1.651 RESID 33 (F): H 6.970 6.970 7.723 -0.753 RESID 34 (A): N 125.700 125.700 121.803 3.897 RESID 34 (A): HA 4.630 4.630 4.578 0.052 RESID 34 (A): C 177.700 177.700 175.720 1.980 RESID 34 (A): CA 50.300 50.300 51.242 -0.942 RESID 34 (A): CB 20.200 20.200 21.069 -0.869 RESID 34 (A): H 7.080 7.080 7.593 -0.513 RESID 35 (D): N 124.700 124.700 120.312 4.388 RESID 35 (D): HA 4.500 4.500 4.620 -0.120 RESID 35 (D): C 176.400 176.400 175.689 0.711 RESID 35 (D): CA 55.000 55.000 54.728 0.272 RESID 35 (D): CB 40.100 40.100 41.516 -1.416 RESID 35 (D): H 8.960 8.960 8.413 0.547 RESID 36 (V): N 125.800 125.800 125.505 0.295 RESID 36 (V): CA 61.300 61.300 59.103 2.197 RESID 36 (V): CB 32.100 32.100 32.158 -0.058 RESID 36 (V): H 8.700 8.700 8.316 0.385 RESID 37 (P): HA 4.270 4.270 4.476 -0.206 RESID 37 (P): C 175.600 175.600 176.865 -1.265 RESID 37 (P): CA 62.100 62.100 62.915 -0.815 RESID 37 (P): CB 31.400 31.400 31.206 0.194 RESID 38 (A): N 122.800 122.800 126.926 -4.126 RESID 38 (A): HA 4.230 4.230 3.606 0.624 RESID 38 (A): C 179.100 179.100 178.378 0.722 RESID 38 (A): CA 53.200 53.200 52.955 0.245 RESID 38 (A): CB 18.100 18.100 19.263 -1.163 RESID 38 (A): H 8.380 8.380 8.216 0.164 RESID 39 (G): N 110.000 110.000 106.906 3.094 RESID 39 (G): C 173.800 173.800 172.741 1.059 RESID 39 (G): CA 44.600 44.600 44.589 0.011 RESID 39 (G): H 8.880 8.880 8.317 0.563 RESID 40 (W): N 120.300 120.300 117.964 2.336 RESID 40 (W): C 174.800 174.800 174.381 0.419 RESID 40 (W): CA 56.100 56.100 54.119 1.981 RESID 40 (W): CB 31.600 31.600 30.962 0.638 RESID 40 (W): H 7.810 7.810 6.454 1.356 RESID 41 (R): N 117.800 117.800 119.462 -1.662 RESID 41 (R): C 174.700 174.700 174.180 0.520 RESID 41 (R): CA 54.000 54.000 54.475 -0.475 RESID 41 (R): CB 32.900 32.900 33.967 -1.067 RESID 41 (R): H 9.260 9.260 9.076 0.184 RESID 42 (V): N 122.400 122.400 124.371 -1.971 RESID 42 (V): HA 4.090 4.090 4.135 -0.045 RESID 42 (V): C 177.900 177.900 174.870 3.030 RESID 42 (V): CA 63.300 63.300 62.319 0.980 RESID 42 (V): CB 32.200 32.200 34.133 -1.933 RESID 42 (V): H 8.790 8.790 8.541 0.249 RESID 43 (V): N 119.100 119.100 121.849 -2.749 RESID 43 (V): HA 4.790 4.790 4.283 0.507 RESID 43 (V): C 174.700 174.700 175.104 -0.404 RESID 43 (V): CA 60.600 60.600 62.961 -2.361 RESID 43 (V): CB 33.700 33.700 32.661 1.039 RESID 43 (V): H 9.140 9.140 8.481 0.659 RESID 44 (H): N 119.200 119.200 116.971 2.229 RESID 44 (H): HA 4.550 4.550 4.813 -0.263 RESID 44 (H): C 173.400 173.400 174.322 -0.922 RESID 44 (H): CA 57.400 57.400 54.720 2.680 RESID 44 (H): CB 32.700 32.700 33.285 -0.585 RESID 44 (H): H 7.720 7.720 7.804 -0.084 RESID 45 (G): N 111.800 111.800 110.835 0.965 RESID 45 (G): C 174.600 174.600 174.011 0.589 RESID 45 (G): CA 42.100 42.100 44.750 -2.650 RESID 45 (G): H 7.680 7.680 8.158 -0.478 RESID 46 (E): N 121.400 121.400 117.495 3.905 RESID 46 (E): HA 4.190 4.190 4.172 0.018 RESID 46 (E): C 175.200 175.200 175.710 -0.510 RESID 46 (E): CA 57.000 57.000 56.093 0.907 RESID 46 (E): CB 30.400 30.400 30.181 0.218 RESID 46 (E): H 8.680 8.680 8.500 0.180 RESID 47 (A): N 126.700 126.700 123.815 2.885 RESID 47 (A): HA 4.800 4.800 4.390 0.410 RESID 47 (A): C 174.900 174.900 175.924 -1.024 RESID 47 (A): CA 51.000 51.000 51.171 -0.171 RESID 47 (A): CB 22.000 22.000 20.207 1.793 RESID 47 (A): H 9.430 9.430 7.629 1.801 RESID 48 (D): N 117.400 117.400 119.905 -2.505 RESID 48 (D): C 175.800 175.800 177.434 -1.634 RESID 48 (D): CA 53.800 53.800 54.203 -0.403 RESID 48 (D): CB 40.900 40.900 41.509 -0.609 RESID 48 (D): H 8.560 8.560 8.282 0.278 RESID 49 (R): N 121.500 121.500 121.859 -0.359 RESID 49 (R): HA 3.360 3.360 3.856 -0.496 RESID 49 (R): C 179.000 179.000 178.073 0.927 RESID 49 (R): CA 60.900 60.900 59.269 1.631 RESID 49 (R): H 9.310 9.310 8.698 0.612 RESID 50 (A): N 119.000 119.000 120.361 -1.361 RESID 50 (A): HA 4.070 4.070 4.116 -0.046 RESID 50 (A): C 180.500 180.500 179.016 1.484 RESID 50 (A): CA 55.200 55.200 54.964 0.236 RESID 50 (A): CB 17.700 17.700 18.064 -0.364 RESID 50 (A): H 8.620 8.620 8.524 0.096 RESID 51 (A): N 121.700 121.700 121.186 0.514 RESID 51 (A): HA 4.330 4.330 4.132 0.198 RESID 51 (A): C 182.300 182.300 179.670 2.630 RESID 51 (A): CA 54.600 54.600 54.899 -0.299 RESID 51 (A): CB 18.800 18.800 18.307 0.493 RESID 51 (A): H 8.340 8.340 7.899 0.441 RESID 52 (C): N 117.900 117.900 117.152 0.748 RESID 52 (C): HA 4.140 4.140 4.433 -0.293 RESID 52 (C): C 176.800 176.800 176.817 -0.017 RESID 52 (C): CA 64.500 64.500 62.400 2.100 RESID 52 (C): CB 27.100 27.100 27.509 -0.409 RESID 52 (C): H 8.300 8.300 8.103 0.197 RESID 53 (L): N 120.600 120.600 121.471 -0.871 RESID 53 (L): HA 4.170 4.170 4.004 0.166 RESID 53 (L): C 179.900 179.900 179.791 0.109 RESID 53 (L): CA 58.100 58.100 57.972 0.128 RESID 53 (L): CB 40.500 40.500 41.514 -1.014 RESID 53 (L): H 8.780 8.780 8.580 0.200 RESID 54 (E): N 120.600 120.600 118.240 2.360 RESID 54 (E): HA 4.120 4.120 4.147 -0.027 RESID 54 (E): C 178.300 178.300 178.832 -0.532 RESID 54 (E): CA 59.300 59.300 58.615 0.685 RESID 54 (E): CB 29.400 29.400 29.251 0.149 RESID 54 (E): H 8.350 8.350 8.551 -0.201 RESID 55 (Y): N 120.800 120.800 122.857 -2.057 RESID 55 (Y): HA 4.150 4.150 4.443 -0.293 RESID 55 (Y): CA 61.700 61.700 61.016 0.684 RESID 55 (Y): CB 37.600 37.600 37.934 -0.334 RESID 55 (Y): H 7.890 7.890 8.060 -0.170 RESID 56 (I): C 176.700 176.700 177.385 -0.685 RESID 56 (I): CB 38.200 38.200 37.680 0.520 RESID 57 (E): N 119.400 119.400 119.587 -0.187 RESID 57 (E): HA 4.030 4.030 4.065 -0.035 RESID 57 (E): C 177.700 177.700 178.151 -0.451 RESID 57 (E): CA 58.500 58.500 58.733 -0.233 RESID 57 (E): CB 28.900 28.900 29.751 -0.851 RESID 57 (E): H 8.290 8.290 7.595 0.695 RESID 58 (E): N 115.000 115.000 117.544 -2.544 RESID 58 (E): HA 3.880 3.880 4.100 -0.220 RESID 58 (E): C 177.600 177.600 176.069 1.531 RESID 58 (E): CA 57.700 57.700 57.265 0.435 RESID 58 (E): CB 29.400 29.400 30.336 -0.936 RESID 58 (E): H 7.780 7.780 7.995 -0.215 RESID 59 (H): N 113.700 113.700 118.252 -4.552 RESID 59 (H): CA 58.400 58.400 56.700 1.700 RESID 59 (H): CB 28.000 28.000 27.871 0.129 RESID 59 (H): H 7.420 7.420 7.919 -0.499 RESID 63 (I): CB 38.600 38.600 36.741 1.859 RESID 68 (L): CA 55.700 55.700 54.778 0.923 RESID 68 (L): CB 42.100 42.100 43.218 -1.118 RESID 69 (R): N 121.100 121.100 125.439 -4.339 RESID 69 (R): H 8.550 8.550 8.496 0.054 RESID 70 (D): C 176.000 176.000 176.009 -0.009 RESID 70 (D): CA 55.600 55.600 55.378 0.222 RESID 70 (D): CB 41.000 41.000 39.842 1.158 RESID 71 (K): N 121.200 121.200 125.692 -4.492 RESID 71 (K): HA 4.220 4.220 4.234 -0.014 RESID 71 (K): C 177.500 177.500 176.026 1.474 RESID 71 (K): CA 57.100 57.100 56.949 0.151 RESID 71 (K): CB 32.600 32.600 31.608 0.992 RESID 71 (K): H 8.260 8.260 8.301 -0.041 RESID 72 (L): N 121.600 121.600 124.077 -2.477 RESID 72 (L): CA 55.300 55.300 54.157 1.143 RESID 72 (L): CB 42.100 42.100 43.103 -1.003 RESID 72 (L): H 8.330 8.330 8.060 0.270 RESID 73 (A): N 123.900 123.900 122.979 0.921 RESID 73 (A): HA 4.410 4.410 4.255 0.155 RESID 73 (A): C 177.900 177.900 177.933 -0.033 RESID 73 (A): CA 52.500 52.500 52.395 0.105 RESID 73 (A): CB 18.800 18.800 19.304 -0.504 RESID 73 (A): H 8.250 8.250 7.957 0.293 RESID 74 (T): N 112.000 112.000 119.861 -7.861 RESID 74 (T): HA 4.400 4.400 4.126 0.274 RESID 74 (T): C 175.200 175.200 174.345 0.855 RESID 74 (T): CA 61.700 61.700 63.182 -1.482 RESID 74 (T): CB 69.700 69.700 68.143 1.557 RESID 74 (T): H 8.160 8.160 8.398 -0.238 RESID 75 (G): N 110.600 110.600 113.106 -2.506 RESID 75 (G): C 174.100 174.100 173.208 0.892 RESID 75 (G): CA 45.400 45.400 44.948 0.452 RESID 75 (G): H 8.540 8.540 8.273 0.267 RESID 76 (R): N 120.100 120.100 122.605 -2.505 RESID 76 (R): HA 4.370 4.370 4.776 -0.406 RESID 76 (R): C 176.600 176.600 175.861 0.739 RESID 76 (R): CA 56.000 56.000 55.449 0.551 RESID 76 (R): CB 30.400 30.400 31.169 -0.769 RESID 76 (R): H 8.340 8.340 8.249 0.091 RESID 77 (G): N 109.400 109.400 109.637 -0.237 RESID 77 (G): C 173.800 173.800 173.066 0.734 RESID 77 (G): CA 44.900 44.900 44.768 0.132 RESID 77 (G): H 8.560 8.560 8.336 0.224 RESID 78 (F): N 119.200 119.200 116.002 3.198 RESID 78 (F): C 175.500 175.500 174.492 1.008 RESID 78 (F): CA 57.800 57.800 57.460 0.340 RESID 78 (F): CB 39.300 39.300 40.802 -1.502 RESID 78 (F): H 8.270 8.270 7.778 0.492 RESID 79 (D): N 121.400 121.400 121.770 -0.370 RESID 79 (D): HA 4.630 4.630 4.662 -0.032 RESID 79 (D): C 175.000 175.000 175.075 -0.075 RESID 79 (D): CA 54.300 54.300 54.313 -0.013 RESID 79 (D): CB 40.700 40.700 41.618 -0.918 RESID 79 (D): H 8.540 8.540 8.548 -0.008 N HA C CA CB H RESID 3 (G): 1.742 ----- 0.307 0.875 ----- 0.989 RESID 4 (S): -4.422 -0.272 -1.269 1.574 -0.761 -0.086 RESID 5 (M): ----- -0.187 -0.234 4.774 0.838 ----- RESID 6 (S): 9.983 -0.070 0.295 0.046 -1.492 0.845 RESID 7 (I): 1.574 0.175 ----- -2.679 1.298 -0.286 RESID 8 (N): 7.556 ----- ----- 0.064 0.671 0.987 RESID 13 (D): ----- 0.003 0.624 -0.545 0.533 ----- RESID 14 (N): 0.673 ----- -0.098 0.144 0.492 0.619 RESID 15 (G): -1.092 ----- -1.486 0.776 ----- 0.668 RESID 16 (S): -3.128 -0.139 1.011 -1.136 2.702 -0.693 RESID 17 (F): 2.813 ----- ----- 1.139 5.449 1.227 RESID 18 (F): -6.842 0.891 4.700 -0.979 1.915 1.851 RESID 19 (V): -2.203 ----- 1.739 1.513 -0.962 0.060 RESID 20 (L): 1.919 1.192 2.470 -1.427 ----- 0.841 RESID 21 (V): -7.783 0.638 0.870 -0.085 ----- 0.212 RESID 22 (N): -5.978 ----- 1.537 -3.405 ----- -1.311 RESID 23 (D): -5.818 0.086 -0.024 -0.782 -1.272 -0.112 RESID 24 (E): 0.481 0.162 -0.066 -0.850 0.030 -0.945 RESID 25 (E): -3.109 -0.160 1.008 0.354 -0.326 0.017 RESID 26 (Q): -1.239 -0.200 ----- 0.343 -1.789 0.304 RESID 27 (H): ----- 0.915 -0.585 -1.689 ----- ----- RESID 28 (S): -5.360 ----- 0.833 0.479 ----- -0.312 RESID 29 (L): 7.687 0.446 ----- 0.946 ----- 0.565 RESID 31 (P): ----- 0.663 -0.174 -0.417 0.817 ----- RESID 32 (A): -4.513 0.050 0.432 0.456 -0.392 -0.001 RESID 33 (F): -4.522 0.106 -0.549 -1.659 -1.651 -0.753 RESID 34 (A): 3.897 0.052 1.980 -0.942 -0.869 -0.513 RESID 35 (D): 4.388 -0.120 0.711 0.272 -1.416 0.547 RESID 36 (V): 0.295 ----- ----- 2.197 -0.058 0.385 RESID 37 (P): ----- -0.206 -1.265 -0.815 0.194 ----- RESID 38 (A): -4.126 0.624 0.722 0.245 -1.163 0.164 RESID 39 (G): 3.094 ----- 1.059 0.011 ----- 0.563 RESID 40 (W): 2.336 ----- 0.419 1.981 0.638 1.356 RESID 41 (R): -1.662 ----- 0.520 -0.475 -1.067 0.184 RESID 42 (V): -1.971 -0.045 3.030 0.980 -1.933 0.249 RESID 43 (V): -2.749 0.507 -0.404 -2.361 1.039 0.659 RESID 44 (H): 2.229 -0.263 -0.922 2.680 -0.585 -0.084 RESID 45 (G): 0.965 ----- 0.589 -2.650 ----- -0.478 RESID 46 (E): 3.905 0.018 -0.510 0.907 0.218 0.180 RESID 47 (A): 2.885 0.410 -1.024 -0.171 1.793 1.801 RESID 48 (D): -2.505 ----- -1.634 -0.403 -0.609 0.278 RESID 49 (R): -0.359 -0.496 0.927 1.631 ----- 0.612 RESID 50 (A): -1.361 -0.046 1.484 0.236 -0.364 0.096 RESID 51 (A): 0.514 0.198 2.630 -0.299 0.493 0.441 RESID 52 (C): 0.748 -0.293 -0.017 2.100 -0.409 0.197 RESID 53 (L): -0.871 0.166 0.109 0.128 -1.014 0.200 RESID 54 (E): 2.360 -0.027 -0.532 0.685 0.149 -0.201 RESID 55 (Y): -2.057 -0.293 ----- 0.684 -0.334 -0.170 RESID 56 (I): ----- ----- -0.685 ----- 0.520 ----- RESID 57 (E): -0.187 -0.035 -0.451 -0.233 -0.851 0.695 RESID 58 (E): -2.544 -0.220 1.531 0.435 -0.936 -0.215 RESID 59 (H): -4.552 ----- ----- 1.700 0.129 -0.499 RESID 63 (I): ----- ----- ----- ----- 1.859 ----- RESID 68 (L): ----- ----- ----- 0.923 -1.118 ----- RESID 69 (R): -4.339 ----- ----- ----- ----- 0.054 RESID 70 (D): ----- ----- -0.009 0.222 1.158 ----- RESID 71 (K): -4.492 -0.014 1.474 0.151 0.992 -0.041 RESID 72 (L): -2.477 ----- ----- 1.143 -1.003 0.270 RESID 73 (A): 0.921 0.155 -0.033 0.105 -0.504 0.293 RESID 74 (T): -7.861 0.274 0.855 -1.482 1.557 -0.238 RESID 75 (G): -2.506 ----- 0.892 0.452 ----- 0.267 RESID 76 (R): -2.505 -0.406 0.739 0.551 -0.769 0.091 RESID 77 (G): -0.237 ----- 0.734 0.132 ----- 0.224 RESID 78 (F): 3.198 ----- 1.008 0.340 -1.502 0.492 RESID 79 (D): -0.370 -0.032 -0.075 -0.013 -0.918 -0.008 DATA CS_STAT_INFO N RMS: 3.814 ppm Count: 56 Average Difference: 0.707 +/- 3.782 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 51 Average Difference: -0.067 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 53 Average Difference: -0.475 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.779 ppm Count: 63 Average Difference: 0.008 +/- 1.793 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 52 Average Difference: 0.022 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 56 Average Difference: -0.224 +/- 0.599 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.662 -9.162 RESID 2 (P): CB 32.200 32.200 32.483 -0.284 RESID 3 (G): N 109.800 109.800 108.998 0.802 RESID 3 (G): C 174.100 174.100 174.259 -0.159 RESID 3 (G): CA 45.100 45.100 44.342 0.758 RESID 3 (G): H 8.800 8.800 8.249 0.551 RESID 4 (S): N 115.200 115.200 119.001 -3.801 RESID 4 (S): HA 4.510 4.510 4.508 0.002 RESID 4 (S): C 174.400 174.400 174.925 -0.525 RESID 4 (S): CA 58.200 58.200 58.551 -0.351 RESID 4 (S): CB 63.500 63.500 63.003 0.497 RESID 4 (S): H 8.280 8.280 8.620 -0.340 RESID 5 (M): HA 4.200 4.200 4.527 -0.327 RESID 5 (M): C 175.800 175.800 176.266 -0.466 RESID 5 (M): CA 61.900 61.900 55.239 6.661 RESID 5 (M): CB 32.900 32.900 32.989 -0.088 RESID 6 (S): N 119.700 119.700 116.052 3.648 RESID 6 (S): HA 4.550 4.550 4.434 0.116 RESID 6 (S): C 174.100 174.100 175.170 -1.070 RESID 6 (S): CA 57.700 57.700 57.805 -0.105 RESID 6 (S): CB 63.500 63.500 64.313 -0.813 RESID 6 (S): H 8.530 8.530 7.847 0.683 RESID 7 (I): N 122.400 122.400 125.634 -3.234 RESID 7 (I): HA 4.240 4.240 4.084 0.156 RESID 7 (I): CA 60.500 60.500 60.166 0.334 RESID 7 (I): CB 38.800 38.800 35.149 3.651 RESID 7 (I): H 8.360 8.360 8.439 -0.079 RESID 8 (N): N 123.600 123.600 122.695 0.905 RESID 8 (N): CA 51.000 51.000 52.996 -1.996 RESID 8 (N): CB 38.800 38.800 39.529 -0.729 RESID 8 (N): H 8.700 8.700 8.156 0.544 RESID 13 (D): HA 4.620 4.620 4.309 0.311 RESID 13 (D): C 176.800 176.800 176.436 0.364 RESID 13 (D): CA 55.700 55.700 56.354 -0.654 RESID 13 (D): CB 40.900 40.900 40.245 0.655 RESID 14 (N): N 117.700 117.700 117.611 0.089 RESID 14 (N): C 175.600 175.600 176.252 -0.652 RESID 14 (N): CA 53.300 53.300 54.505 -1.205 RESID 14 (N): CB 39.100 39.100 38.668 0.432 RESID 14 (N): H 8.720 8.720 8.340 0.380 RESID 15 (G): N 107.500 107.500 109.296 -1.796 RESID 15 (G): C 172.600 172.600 173.147 -0.547 RESID 15 (G): CA 45.100 45.100 44.703 0.397 RESID 15 (G): H 8.160 8.160 7.780 0.380 RESID 16 (S): N 114.000 114.000 117.260 -3.260 RESID 16 (S): HA 4.710 4.710 4.782 -0.072 RESID 16 (S): C 174.100 174.100 173.584 0.516 RESID 16 (S): CA 57.300 57.300 57.518 -0.218 RESID 16 (S): CB 64.200 64.200 65.313 -1.113 RESID 16 (S): H 7.780 7.780 7.628 0.152 RESID 17 (F): N 123.000 123.000 123.418 -0.418 RESID 17 (F): CA 57.700 57.700 57.045 0.655 RESID 17 (F): CB 46.000 46.000 39.536 6.464 RESID 17 (F): H 9.570 9.570 8.623 0.947 RESID 18 (F): N 114.900 114.900 114.561 0.339 RESID 18 (F): HA 5.760 5.760 4.903 0.857 RESID 18 (F): C 177.000 177.000 173.797 3.203 RESID 18 (F): CA 55.400 55.400 55.757 -0.357 RESID 18 (F): CB 44.200 44.200 41.755 2.445 RESID 18 (F): H 9.680 9.680 7.710 1.970 RESID 19 (V): N 117.000 117.000 116.965 0.035 RESID 19 (V): C 175.000 175.000 173.604 1.396 RESID 19 (V): CA 62.400 62.400 60.327 2.073 RESID 19 (V): CB 33.000 33.000 34.685 -1.685 RESID 19 (V): H 8.720 8.720 8.738 -0.018 RESID 20 (L): N 126.400 126.400 124.703 1.697 RESID 20 (L): HA 5.870 5.870 4.922 0.948 RESID 20 (L): C 176.800 176.800 174.459 2.341 RESID 20 (L): CA 52.000 52.000 53.550 -1.550 RESID 20 (L): H 9.490 9.490 8.985 0.505 RESID 21 (V): N 114.200 114.200 123.512 -9.312 RESID 21 (V): HA 5.740 5.740 5.162 0.578 RESID 21 (V): C 174.600 174.600 173.394 1.206 RESID 21 (V): CA 59.100 59.100 60.122 -1.022 RESID 21 (V): H 9.210 9.210 9.204 0.006 RESID 22 (N): N 121.000 121.000 124.699 -3.699 RESID 22 (N): C 177.500 177.500 176.156 1.344 RESID 22 (N): CA 49.600 49.600 50.928 -1.328 RESID 22 (N): H 7.390 7.390 8.922 -1.532 RESID 23 (D): N 117.600 117.600 122.171 -4.571 RESID 23 (D): HA 4.500 4.500 4.361 0.139 RESID 23 (D): C 176.500 176.500 176.367 0.133 RESID 23 (D): CA 56.100 56.100 56.948 -0.848 RESID 23 (D): CB 39.700 39.700 40.184 -0.484 RESID 23 (D): H 8.380 8.380 8.866 -0.486 RESID 24 (E): N 117.900 117.900 119.117 -1.217 RESID 24 (E): HA 4.440 4.440 4.221 0.219 RESID 24 (E): C 175.100 175.100 175.608 -0.508 RESID 24 (E): CA 55.400 55.400 56.285 -0.885 RESID 24 (E): CB 29.100 29.100 28.651 0.450 RESID 24 (E): H 7.300 7.300 7.964 -0.664 RESID 25 (E): N 113.000 113.000 114.325 -1.325 RESID 25 (E): HA 3.830 3.830 3.868 -0.038 RESID 25 (E): C 175.900 175.900 175.151 0.749 RESID 25 (E): CA 57.700 57.700 57.431 0.269 RESID 25 (E): CB 26.500 26.500 27.131 -0.631 RESID 25 (E): H 8.120 8.120 7.961 0.159 RESID 26 (Q): N 117.100 117.100 118.337 -1.237 RESID 26 (Q): HA 4.370 4.370 4.272 0.098 RESID 26 (Q): CA 54.600 54.600 55.167 -0.568 RESID 26 (Q): CB 29.400 29.400 29.689 -0.289 RESID 26 (Q): H 7.770 7.770 7.640 0.130 RESID 27 (H): HA 6.120 6.120 5.716 0.404 RESID 27 (H): C 174.100 174.100 174.765 -0.665 RESID 27 (H): CA 53.900 53.900 53.947 -0.047 RESID 28 (S): N 111.900 111.900 115.759 -3.859 RESID 28 (S): C 173.200 173.200 172.493 0.707 RESID 28 (S): CA 57.700 57.700 57.594 0.106 RESID 28 (S): H 8.830 8.830 9.349 -0.519 RESID 29 (L): N 126.000 126.000 119.113 6.887 RESID 29 (L): HA 5.310 5.310 4.886 0.424 RESID 29 (L): CA 55.200 55.200 53.840 1.360 RESID 29 (L): H 8.840 8.840 8.232 0.608 RESID 31 (P): HA 5.070 5.070 4.304 0.766 RESID 31 (P): C 176.300 176.300 176.374 -0.074 RESID 31 (P): CA 62.000 62.000 62.819 -0.819 RESID 31 (P): CB 32.000 32.000 30.617 1.383 RESID 32 (A): N 121.500 121.500 126.074 -4.574 RESID 32 (A): HA 3.860 3.860 2.650 1.210 RESID 32 (A): C 177.600 177.600 177.185 0.415 RESID 32 (A): CA 53.500 53.500 53.167 0.333 RESID 32 (A): CB 17.600 17.600 17.838 -0.238 RESID 32 (A): H 7.940 7.940 7.638 0.302 RESID 33 (F): N 111.800 111.800 116.126 -4.326 RESID 33 (F): HA 4.540 4.540 4.474 0.066 RESID 33 (F): C 174.700 174.700 174.823 -0.123 RESID 33 (F): CA 56.400 56.400 57.615 -1.215 RESID 33 (F): CB 37.500 37.500 38.849 -1.349 RESID 33 (F): H 6.970 6.970 7.696 -0.726 RESID 34 (A): N 125.700 125.700 122.019 3.681 RESID 34 (A): HA 4.630 4.630 4.620 0.010 RESID 34 (A): C 177.700 177.700 175.252 2.448 RESID 34 (A): CA 50.300 50.300 51.279 -0.979 RESID 34 (A): CB 20.200 20.200 21.524 -1.324 RESID 34 (A): H 7.080 7.080 7.725 -0.645 RESID 35 (D): N 124.700 124.700 119.516 5.184 RESID 35 (D): HA 4.500 4.500 4.762 -0.262 RESID 35 (D): C 176.400 176.400 175.564 0.836 RESID 35 (D): CA 55.000 55.000 53.653 1.347 RESID 35 (D): CB 40.100 40.100 41.453 -1.353 RESID 35 (D): H 8.960 8.960 8.370 0.590 RESID 36 (V): N 125.800 125.800 122.879 2.921 RESID 36 (V): CA 61.300 61.300 60.322 0.978 RESID 36 (V): CB 32.100 32.100 31.764 0.336 RESID 36 (V): H 8.700 8.700 8.355 0.345 RESID 37 (P): HA 4.270 4.270 4.508 -0.238 RESID 37 (P): C 175.600 175.600 176.636 -1.036 RESID 37 (P): CA 62.100 62.100 62.492 -0.392 RESID 37 (P): CB 31.400 31.400 32.423 -1.023 RESID 38 (A): N 122.800 122.800 122.041 0.759 RESID 38 (A): HA 4.230 4.230 4.178 0.052 RESID 38 (A): C 179.100 179.100 178.511 0.589 RESID 38 (A): CA 53.200 53.200 53.207 -0.007 RESID 38 (A): CB 18.100 18.100 19.387 -1.287 RESID 38 (A): H 8.380 8.380 8.240 0.140 RESID 39 (G): N 110.000 110.000 109.288 0.712 RESID 39 (G): C 173.800 173.800 174.089 -0.289 RESID 39 (G): CA 44.600 44.600 44.972 -0.372 RESID 39 (G): H 8.880 8.880 8.327 0.553 RESID 40 (W): N 120.300 120.300 121.076 -0.776 RESID 40 (W): C 174.800 174.800 176.018 -1.218 RESID 40 (W): CA 56.100 56.100 56.946 -0.846 RESID 40 (W): CB 31.600 31.600 29.917 1.683 RESID 40 (W): H 7.810 7.810 7.442 0.368 RESID 41 (R): N 117.800 117.800 122.669 -4.869 RESID 41 (R): C 174.700 174.700 174.493 0.207 RESID 41 (R): CA 54.000 54.000 54.220 -0.220 RESID 41 (R): CB 32.900 32.900 32.954 -0.054 RESID 41 (R): H 9.260 9.260 9.288 -0.028 RESID 42 (V): N 122.400 122.400 126.546 -4.146 RESID 42 (V): HA 4.090 4.090 4.126 -0.036 RESID 42 (V): C 177.900 177.900 175.627 2.273 RESID 42 (V): CA 63.300 63.300 62.966 0.334 RESID 42 (V): CB 32.200 32.200 31.593 0.607 RESID 42 (V): H 8.790 8.790 8.607 0.183 RESID 43 (V): N 119.100 119.100 127.377 -8.277 RESID 43 (V): HA 4.790 4.790 4.068 0.722 RESID 43 (V): C 174.700 174.700 175.364 -0.664 RESID 43 (V): CA 60.600 60.600 62.356 -1.756 RESID 43 (V): CB 33.700 33.700 33.155 0.545 RESID 43 (V): H 9.140 9.140 8.827 0.313 RESID 44 (H): N 119.200 119.200 117.770 1.430 RESID 44 (H): HA 4.550 4.550 4.812 -0.262 RESID 44 (H): C 173.400 173.400 174.254 -0.854 RESID 44 (H): CA 57.400 57.400 54.594 2.806 RESID 44 (H): CB 32.700 32.700 33.209 -0.509 RESID 44 (H): H 7.720 7.720 7.693 0.027 RESID 45 (G): N 111.800 111.800 110.025 1.775 RESID 45 (G): C 174.600 174.600 174.100 0.500 RESID 45 (G): CA 42.100 42.100 44.239 -2.139 RESID 45 (G): H 7.680 7.680 8.495 -0.815 RESID 46 (E): N 121.400 121.400 119.333 2.067 RESID 46 (E): HA 4.190 4.190 3.868 0.322 RESID 46 (E): C 175.200 175.200 175.807 -0.607 RESID 46 (E): CA 57.000 57.000 57.533 -0.533 RESID 46 (E): CB 30.400 30.400 29.709 0.691 RESID 46 (E): H 8.680 8.680 8.514 0.166 RESID 47 (A): N 126.700 126.700 128.212 -1.512 RESID 47 (A): HA 4.800 4.800 4.573 0.227 RESID 47 (A): C 174.900 174.900 175.534 -0.634 RESID 47 (A): CA 51.000 51.000 51.193 -0.193 RESID 47 (A): CB 22.000 22.000 21.763 0.237 RESID 47 (A): H 9.430 9.430 8.329 1.101 RESID 48 (D): N 117.400 117.400 119.183 -1.783 RESID 48 (D): C 175.800 175.800 177.643 -1.843 RESID 48 (D): CA 53.800 53.800 53.911 -0.111 RESID 48 (D): CB 40.900 40.900 43.002 -2.102 RESID 48 (D): H 8.560 8.560 8.491 0.069 RESID 49 (R): N 121.500 121.500 120.823 0.677 RESID 49 (R): HA 3.360 3.360 4.036 -0.676 RESID 49 (R): C 179.000 179.000 177.738 1.262 RESID 49 (R): CA 60.900 60.900 59.215 1.685 RESID 49 (R): H 9.310 9.310 8.721 0.589 RESID 50 (A): N 119.000 119.000 120.597 -1.597 RESID 50 (A): HA 4.070 4.070 4.061 0.009 RESID 50 (A): C 180.500 180.500 179.263 1.237 RESID 50 (A): CA 55.200 55.200 55.221 -0.021 RESID 50 (A): CB 17.700 17.700 17.874 -0.174 RESID 50 (A): H 8.620 8.620 8.421 0.199 RESID 51 (A): N 121.700 121.700 120.621 1.079 RESID 51 (A): HA 4.330 4.330 4.024 0.306 RESID 51 (A): C 182.300 182.300 179.684 2.616 RESID 51 (A): CA 54.600 54.600 54.926 -0.326 RESID 51 (A): CB 18.800 18.800 18.147 0.653 RESID 51 (A): H 8.340 8.340 8.033 0.307 RESID 52 (C): N 117.900 117.900 116.503 1.397 RESID 52 (C): HA 4.140 4.140 4.252 -0.112 RESID 52 (C): C 176.800 176.800 176.131 0.669 RESID 52 (C): CA 64.500 64.500 63.463 1.037 RESID 52 (C): CB 27.100 27.100 27.687 -0.587 RESID 52 (C): H 8.300 8.300 8.033 0.267 RESID 53 (L): N 120.600 120.600 120.403 0.197 RESID 53 (L): HA 4.170 4.170 4.089 0.081 RESID 53 (L): C 179.900 179.900 179.120 0.780 RESID 53 (L): CA 58.100 58.100 57.725 0.374 RESID 53 (L): CB 40.500 40.500 41.866 -1.366 RESID 53 (L): H 8.780 8.780 8.106 0.674 RESID 54 (E): N 120.600 120.600 119.415 1.185 RESID 54 (E): HA 4.120 4.120 3.921 0.199 RESID 54 (E): C 178.300 178.300 178.431 -0.131 RESID 54 (E): CA 59.300 59.300 59.346 -0.046 RESID 54 (E): CB 29.400 29.400 28.789 0.611 RESID 54 (E): H 8.350 8.350 8.723 -0.373 RESID 55 (Y): N 120.800 120.800 120.641 0.159 RESID 55 (Y): HA 4.150 4.150 3.709 0.441 RESID 55 (Y): CA 61.700 61.700 60.124 1.576 RESID 55 (Y): CB 37.600 37.600 36.506 1.094 RESID 55 (Y): H 7.890 7.890 7.784 0.106 RESID 56 (I): C 176.700 176.700 176.480 0.220 RESID 56 (I): CB 38.200 38.200 37.836 0.364 RESID 57 (E): N 119.400 119.400 117.672 1.728 RESID 57 (E): HA 4.030 4.030 3.871 0.159 RESID 57 (E): C 177.700 177.700 178.455 -0.755 RESID 57 (E): CA 58.500 58.500 58.338 0.162 RESID 57 (E): CB 28.900 28.900 29.645 -0.745 RESID 57 (E): H 8.290 8.290 7.629 0.661 RESID 58 (E): N 115.000 115.000 117.271 -2.271 RESID 58 (E): HA 3.880 3.880 3.996 -0.116 RESID 58 (E): C 177.600 177.600 178.415 -0.815 RESID 58 (E): CA 57.700 57.700 59.403 -1.703 RESID 58 (E): CB 29.400 29.400 30.018 -0.618 RESID 58 (E): H 7.780 7.780 8.063 -0.283 RESID 59 (H): N 113.700 113.700 114.255 -0.555 RESID 59 (H): CA 58.400 58.400 58.697 -0.297 RESID 59 (H): CB 28.000 28.000 28.784 -0.784 RESID 59 (H): H 7.420 7.420 8.019 -0.599 RESID 63 (I): CB 38.600 38.600 36.018 2.582 RESID 68 (L): CA 55.700 55.700 56.611 -0.911 RESID 68 (L): CB 42.100 42.100 42.103 -0.003 RESID 69 (R): N 121.100 121.100 117.784 3.316 RESID 69 (R): H 8.550 8.550 7.549 1.001 RESID 70 (D): C 176.000 176.000 175.838 0.162 RESID 70 (D): CA 55.600 55.600 53.914 1.686 RESID 70 (D): CB 41.000 41.000 41.919 -0.918 RESID 71 (K): N 121.200 121.200 120.058 1.142 RESID 71 (K): HA 4.220 4.220 4.491 -0.271 RESID 71 (K): C 177.500 177.500 176.716 0.784 RESID 71 (K): CA 57.100 57.100 55.605 1.495 RESID 71 (K): CB 32.600 32.600 33.134 -0.534 RESID 71 (K): H 8.260 8.260 8.448 -0.188 RESID 72 (L): N 121.600 121.600 120.790 0.810 RESID 72 (L): CA 55.300 55.300 56.321 -1.021 RESID 72 (L): CB 42.100 42.100 43.112 -1.012 RESID 72 (L): H 8.330 8.330 7.778 0.552 RESID 73 (A): N 123.900 123.900 121.093 2.807 RESID 73 (A): HA 4.410 4.410 4.231 0.179 RESID 73 (A): C 177.900 177.900 178.169 -0.269 RESID 73 (A): CA 52.500 52.500 52.995 -0.495 RESID 73 (A): CB 18.800 18.800 17.444 1.356 RESID 73 (A): H 8.250 8.250 8.209 0.041 RESID 74 (T): N 112.000 112.000 117.856 -5.856 RESID 74 (T): HA 4.400 4.400 4.281 0.119 RESID 74 (T): C 175.200 175.200 175.570 -0.370 RESID 74 (T): CA 61.700 61.700 64.061 -2.361 RESID 74 (T): CB 69.700 69.700 69.603 0.097 RESID 74 (T): H 8.160 8.160 8.450 -0.290 RESID 75 (G): N 110.600 110.600 110.406 0.194 RESID 75 (G): C 174.100 174.100 172.941 1.159 RESID 75 (G): CA 45.400 45.400 45.067 0.333 RESID 75 (G): H 8.540 8.540 8.195 0.345 RESID 76 (R): N 120.100 120.100 121.175 -1.075 RESID 76 (R): HA 4.370 4.370 4.448 -0.078 RESID 76 (R): C 176.600 176.600 175.694 0.906 RESID 76 (R): CA 56.000 56.000 54.357 1.643 RESID 76 (R): CB 30.400 30.400 29.048 1.352 RESID 76 (R): H 8.340 8.340 8.190 0.150 RESID 77 (G): N 109.400 109.400 114.145 -4.745 RESID 77 (G): C 173.800 173.800 172.708 1.092 RESID 77 (G): CA 44.900 44.900 44.964 -0.064 RESID 77 (G): H 8.560 8.560 7.591 0.969 RESID 78 (F): N 119.200 119.200 120.406 -1.206 RESID 78 (F): C 175.500 175.500 175.323 0.177 RESID 78 (F): CA 57.800 57.800 57.655 0.145 RESID 78 (F): CB 39.300 39.300 41.116 -1.816 RESID 78 (F): H 8.270 8.270 8.003 0.267 RESID 79 (D): N 121.400 121.400 123.395 -1.995 RESID 79 (D): HA 4.630 4.630 4.815 -0.185 RESID 79 (D): C 175.000 175.000 175.438 -0.438 RESID 79 (D): CA 54.300 54.300 54.635 -0.335 RESID 79 (D): CB 40.700 40.700 41.782 -1.082 RESID 79 (D): H 8.540 8.540 8.607 -0.067 N HA C CA CB H RESID 3 (G): 0.802 ----- -0.159 0.758 ----- 0.551 RESID 4 (S): -3.801 0.002 -0.525 -0.351 0.497 -0.340 RESID 5 (M): ----- -0.327 -0.466 6.661 -0.088 ----- RESID 6 (S): 3.648 0.116 -1.070 -0.105 -0.813 0.683 RESID 7 (I): -3.234 0.156 ----- 0.334 3.651 -0.079 RESID 8 (N): 0.905 ----- ----- -1.996 -0.729 0.544 RESID 13 (D): ----- 0.311 0.364 -0.654 0.655 ----- RESID 14 (N): 0.089 ----- -0.652 -1.205 0.432 0.380 RESID 15 (G): -1.796 ----- -0.547 0.397 ----- 0.380 RESID 16 (S): -3.260 -0.072 0.516 -0.218 -1.113 0.152 RESID 17 (F): -0.418 ----- ----- 0.655 6.464 0.947 RESID 18 (F): 0.339 0.857 3.203 -0.357 2.445 1.970 RESID 19 (V): 0.035 ----- 1.396 2.073 -1.685 -0.018 RESID 20 (L): 1.697 0.948 2.341 -1.550 ----- 0.505 RESID 21 (V): -9.312 0.578 1.206 -1.022 ----- 0.006 RESID 22 (N): -3.699 ----- 1.344 -1.328 ----- -1.532 RESID 23 (D): -4.571 0.139 0.133 -0.848 -0.484 -0.486 RESID 24 (E): -1.217 0.219 -0.508 -0.885 0.450 -0.664 RESID 25 (E): -1.325 -0.038 0.749 0.269 -0.631 0.159 RESID 26 (Q): -1.237 0.098 ----- -0.568 -0.289 0.130 RESID 27 (H): ----- 0.404 -0.665 -0.047 ----- ----- RESID 28 (S): -3.859 ----- 0.707 0.106 ----- -0.519 RESID 29 (L): 6.887 0.424 ----- 1.360 ----- 0.608 RESID 31 (P): ----- 0.766 -0.074 -0.819 1.383 ----- RESID 32 (A): -4.574 1.210 0.415 0.333 -0.238 0.302 RESID 33 (F): -4.326 0.066 -0.123 -1.215 -1.349 -0.726 RESID 34 (A): 3.681 0.010 2.448 -0.979 -1.324 -0.645 RESID 35 (D): 5.184 -0.262 0.836 1.347 -1.353 0.590 RESID 36 (V): 2.921 ----- ----- 0.978 0.336 0.345 RESID 37 (P): ----- -0.238 -1.036 -0.392 -1.023 ----- RESID 38 (A): 0.759 0.052 0.589 -0.007 -1.287 0.140 RESID 39 (G): 0.712 ----- -0.289 -0.372 ----- 0.553 RESID 40 (W): -0.776 ----- -1.218 -0.846 1.683 0.368 RESID 41 (R): -4.869 ----- 0.207 -0.220 -0.054 -0.028 RESID 42 (V): -4.146 -0.036 2.273 0.334 0.607 0.183 RESID 43 (V): -8.277 0.722 -0.664 -1.756 0.545 0.313 RESID 44 (H): 1.430 -0.262 -0.854 2.806 -0.509 0.027 RESID 45 (G): 1.775 ----- 0.500 -2.139 ----- -0.815 RESID 46 (E): 2.067 0.322 -0.607 -0.533 0.691 0.166 RESID 47 (A): -1.512 0.227 -0.634 -0.193 0.237 1.101 RESID 48 (D): -1.783 ----- -1.843 -0.111 -2.102 0.069 RESID 49 (R): 0.677 -0.676 1.262 1.685 ----- 0.589 RESID 50 (A): -1.597 0.009 1.237 -0.021 -0.174 0.199 RESID 51 (A): 1.079 0.306 2.616 -0.326 0.653 0.307 RESID 52 (C): 1.397 -0.112 0.669 1.037 -0.587 0.267 RESID 53 (L): 0.197 0.081 0.780 0.374 -1.366 0.674 RESID 54 (E): 1.185 0.199 -0.131 -0.046 0.611 -0.373 RESID 55 (Y): 0.159 0.441 ----- 1.576 1.094 0.106 RESID 56 (I): ----- ----- 0.220 ----- 0.364 ----- RESID 57 (E): 1.728 0.159 -0.755 0.162 -0.745 0.661 RESID 58 (E): -2.271 -0.116 -0.815 -1.703 -0.618 -0.283 RESID 59 (H): -0.555 ----- ----- -0.297 -0.784 -0.599 RESID 63 (I): ----- ----- ----- ----- 2.582 ----- RESID 68 (L): ----- ----- ----- -0.911 -0.003 ----- RESID 69 (R): 3.316 ----- ----- ----- ----- 1.001 RESID 70 (D): ----- ----- 0.162 1.686 -0.918 ----- RESID 71 (K): 1.142 -0.271 0.784 1.495 -0.534 -0.188 RESID 72 (L): 0.810 ----- ----- -1.021 -1.012 0.552 RESID 73 (A): 2.807 0.179 -0.269 -0.495 1.356 0.041 RESID 74 (T): -5.856 0.119 -0.370 -2.361 0.097 -0.290 RESID 75 (G): 0.194 ----- 1.159 0.333 ----- 0.345 RESID 76 (R): -1.075 -0.078 0.906 1.643 1.352 0.150 RESID 77 (G): -4.745 ----- 1.092 -0.064 ----- 0.969 RESID 78 (F): -1.206 ----- 0.177 0.145 -1.816 0.267 RESID 79 (D): -1.995 -0.185 -0.438 -0.335 -1.082 -0.067 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 56 Average Difference: 0.708 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 51 Average Difference: -0.093 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 53 Average Difference: -0.294 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.770 ppm Count: 63 Average Difference: 0.141 +/- 1.779 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 52 Average Difference: -0.061 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 56 Average Difference: -0.172 +/- 0.559 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.792 -9.292 RESID 2 (P): CB 32.200 32.200 33.014 -0.814 RESID 3 (G): N 109.800 109.800 106.512 3.288 RESID 3 (G): C 174.100 174.100 174.457 -0.357 RESID 3 (G): CA 45.100 45.100 44.767 0.333 RESID 3 (G): H 8.800 8.800 8.491 0.309 RESID 4 (S): N 115.200 115.200 116.772 -1.572 RESID 4 (S): HA 4.510 4.510 4.687 -0.177 RESID 4 (S): C 174.400 174.400 174.759 -0.359 RESID 4 (S): CA 58.200 58.200 57.881 0.319 RESID 4 (S): CB 63.500 63.500 64.435 -0.935 RESID 4 (S): H 8.280 8.280 7.785 0.495 RESID 5 (M): HA 4.200 4.200 4.449 -0.249 RESID 5 (M): C 175.800 175.800 175.407 0.393 RESID 5 (M): CA 61.900 61.900 56.303 5.597 RESID 5 (M): CB 32.900 32.900 33.197 -0.297 RESID 6 (S): N 119.700 119.700 110.913 8.787 RESID 6 (S): HA 4.550 4.550 5.027 -0.477 RESID 6 (S): C 174.100 174.100 173.509 0.591 RESID 6 (S): CA 57.700 57.700 56.910 0.790 RESID 6 (S): CB 63.500 63.500 65.385 -1.885 RESID 6 (S): H 8.530 8.530 7.576 0.954 RESID 7 (I): N 122.400 122.400 125.821 -3.421 RESID 7 (I): HA 4.240 4.240 4.204 0.036 RESID 7 (I): CA 60.500 60.500 61.497 -0.997 RESID 7 (I): CB 38.800 38.800 39.302 -0.502 RESID 7 (I): H 8.360 8.360 9.536 -1.176 RESID 8 (N): N 123.600 123.600 115.438 8.162 RESID 8 (N): CA 51.000 51.000 51.674 -0.674 RESID 8 (N): CB 38.800 38.800 40.761 -1.960 RESID 8 (N): H 8.700 8.700 7.934 0.766 RESID 13 (D): HA 4.620 4.620 4.540 0.080 RESID 13 (D): C 176.800 176.800 176.765 0.035 RESID 13 (D): CA 55.700 55.700 55.175 0.525 RESID 13 (D): CB 40.900 40.900 41.072 -0.172 RESID 14 (N): N 117.700 117.700 115.652 2.048 RESID 14 (N): C 175.600 175.600 175.689 -0.089 RESID 14 (N): CA 53.300 53.300 54.395 -1.095 RESID 14 (N): CB 39.100 39.100 39.304 -0.204 RESID 14 (N): H 8.720 8.720 7.730 0.990 RESID 15 (G): N 107.500 107.500 107.243 0.257 RESID 15 (G): C 172.600 172.600 172.358 0.242 RESID 15 (G): CA 45.100 45.100 45.340 -0.240 RESID 15 (G): H 8.160 8.160 7.932 0.228 RESID 16 (S): N 114.000 114.000 118.293 -4.293 RESID 16 (S): HA 4.710 4.710 5.463 -0.753 RESID 16 (S): C 174.100 174.100 174.046 0.054 RESID 16 (S): CA 57.300 57.300 57.096 0.204 RESID 16 (S): CB 64.200 64.200 65.994 -1.794 RESID 16 (S): H 7.780 7.780 8.039 -0.259 RESID 17 (F): N 123.000 123.000 121.902 1.098 RESID 17 (F): CA 57.700 57.700 56.013 1.687 RESID 17 (F): CB 46.000 46.000 39.079 6.921 RESID 17 (F): H 9.570 9.570 8.684 0.886 RESID 18 (F): N 114.900 114.900 113.646 1.254 RESID 18 (F): HA 5.760 5.760 5.427 0.333 RESID 18 (F): C 177.000 177.000 173.884 3.116 RESID 18 (F): CA 55.400 55.400 55.508 -0.108 RESID 18 (F): CB 44.200 44.200 41.928 2.272 RESID 18 (F): H 9.680 9.680 7.554 2.126 RESID 19 (V): N 117.000 117.000 120.315 -3.315 RESID 19 (V): C 175.000 175.000 173.661 1.339 RESID 19 (V): CA 62.400 62.400 61.239 1.161 RESID 19 (V): CB 33.000 33.000 36.142 -3.142 RESID 19 (V): H 8.720 8.720 8.808 -0.088 RESID 20 (L): N 126.400 126.400 129.115 -2.715 RESID 20 (L): HA 5.870 5.870 5.020 0.850 RESID 20 (L): C 176.800 176.800 174.546 2.254 RESID 20 (L): CA 52.000 52.000 53.056 -1.056 RESID 20 (L): H 9.490 9.490 9.077 0.413 RESID 21 (V): N 114.200 114.200 125.405 -11.205 RESID 21 (V): HA 5.740 5.740 4.936 0.804 RESID 21 (V): C 174.600 174.600 174.488 0.112 RESID 21 (V): CA 59.100 59.100 60.826 -1.726 RESID 21 (V): H 9.210 9.210 8.710 0.500 RESID 22 (N): N 121.000 121.000 121.288 -0.288 RESID 22 (N): C 177.500 177.500 175.675 1.825 RESID 22 (N): CA 49.600 49.600 51.681 -2.081 RESID 22 (N): H 7.390 7.390 8.891 -1.501 RESID 23 (D): N 117.600 117.600 125.817 -8.217 RESID 23 (D): HA 4.500 4.500 4.598 -0.098 RESID 23 (D): C 176.500 176.500 176.766 -0.266 RESID 23 (D): CA 56.100 56.100 56.289 -0.189 RESID 23 (D): CB 39.700 39.700 40.774 -1.074 RESID 23 (D): H 8.380 8.380 8.344 0.036 RESID 24 (E): N 117.900 117.900 118.855 -0.955 RESID 24 (E): HA 4.440 4.440 4.232 0.208 RESID 24 (E): C 175.100 175.100 175.997 -0.897 RESID 24 (E): CA 55.400 55.400 56.886 -1.486 RESID 24 (E): CB 29.100 29.100 29.669 -0.569 RESID 24 (E): H 7.300 7.300 7.757 -0.457 RESID 25 (E): N 113.000 113.000 112.995 0.005 RESID 25 (E): HA 3.830 3.830 3.977 -0.147 RESID 25 (E): C 175.900 175.900 174.968 0.932 RESID 25 (E): CA 57.700 57.700 57.227 0.472 RESID 25 (E): CB 26.500 26.500 27.363 -0.863 RESID 25 (E): H 8.120 8.120 8.236 -0.116 RESID 26 (Q): N 117.100 117.100 119.177 -2.077 RESID 26 (Q): HA 4.370 4.370 4.425 -0.055 RESID 26 (Q): CA 54.600 54.600 56.218 -1.618 RESID 26 (Q): CB 29.400 29.400 29.960 -0.560 RESID 26 (Q): H 7.770 7.770 7.644 0.126 RESID 27 (H): HA 6.120 6.120 5.677 0.443 RESID 27 (H): C 174.100 174.100 174.096 0.004 RESID 27 (H): CA 53.900 53.900 54.256 -0.356 RESID 28 (S): N 111.900 111.900 117.438 -5.538 RESID 28 (S): C 173.200 173.200 172.600 0.600 RESID 28 (S): CA 57.700 57.700 57.916 -0.216 RESID 28 (S): H 8.830 8.830 9.129 -0.299 RESID 29 (L): N 126.000 126.000 119.007 6.993 RESID 29 (L): HA 5.310 5.310 4.705 0.605 RESID 29 (L): CA 55.200 55.200 54.479 0.721 RESID 29 (L): H 8.840 8.840 8.290 0.550 RESID 31 (P): HA 5.070 5.070 4.398 0.672 RESID 31 (P): C 176.300 176.300 176.642 -0.342 RESID 31 (P): CA 62.000 62.000 62.621 -0.621 RESID 31 (P): CB 32.000 32.000 31.196 0.804 RESID 32 (A): N 121.500 121.500 126.892 -5.392 RESID 32 (A): HA 3.860 3.860 3.812 0.048 RESID 32 (A): C 177.600 177.600 177.284 0.316 RESID 32 (A): CA 53.500 53.500 53.255 0.245 RESID 32 (A): CB 17.600 17.600 18.022 -0.422 RESID 32 (A): H 7.940 7.940 7.781 0.159 RESID 33 (F): N 111.800 111.800 116.343 -4.543 RESID 33 (F): HA 4.540 4.540 4.369 0.171 RESID 33 (F): C 174.700 174.700 175.576 -0.876 RESID 33 (F): CA 56.400 56.400 58.136 -1.736 RESID 33 (F): CB 37.500 37.500 39.008 -1.508 RESID 33 (F): H 6.970 6.970 7.646 -0.676 RESID 34 (A): N 125.700 125.700 122.073 3.627 RESID 34 (A): HA 4.630 4.630 4.555 0.075 RESID 34 (A): C 177.700 177.700 176.162 1.538 RESID 34 (A): CA 50.300 50.300 51.317 -1.017 RESID 34 (A): CB 20.200 20.200 20.524 -0.324 RESID 34 (A): H 7.080 7.080 7.511 -0.431 RESID 35 (D): N 124.700 124.700 120.080 4.620 RESID 35 (D): HA 4.500 4.500 4.622 -0.122 RESID 35 (D): C 176.400 176.400 175.837 0.563 RESID 35 (D): CA 55.000 55.000 54.452 0.548 RESID 35 (D): CB 40.100 40.100 41.665 -1.565 RESID 35 (D): H 8.960 8.960 8.472 0.488 RESID 36 (V): N 125.800 125.800 124.663 1.137 RESID 36 (V): CA 61.300 61.300 59.661 1.639 RESID 36 (V): CB 32.100 32.100 31.720 0.380 RESID 36 (V): H 8.700 8.700 8.357 0.343 RESID 37 (P): HA 4.270 4.270 4.564 -0.294 RESID 37 (P): C 175.600 175.600 176.461 -0.861 RESID 37 (P): CA 62.100 62.100 63.038 -0.938 RESID 37 (P): CB 31.400 31.400 31.671 -0.271 RESID 38 (A): N 122.800 122.800 126.700 -3.900 RESID 38 (A): HA 4.230 4.230 3.465 0.765 RESID 38 (A): C 179.100 179.100 178.159 0.941 RESID 38 (A): CA 53.200 53.200 52.904 0.297 RESID 38 (A): CB 18.100 18.100 18.979 -0.879 RESID 38 (A): H 8.380 8.380 8.262 0.118 RESID 39 (G): N 110.000 110.000 106.612 3.388 RESID 39 (G): C 173.800 173.800 172.753 1.047 RESID 39 (G): CA 44.600 44.600 44.565 0.035 RESID 39 (G): H 8.880 8.880 8.255 0.625 RESID 40 (W): N 120.300 120.300 117.434 2.866 RESID 40 (W): C 174.800 174.800 174.309 0.491 RESID 40 (W): CA 56.100 56.100 54.074 2.026 RESID 40 (W): CB 31.600 31.600 31.239 0.361 RESID 40 (W): H 7.810 7.810 6.419 1.391 RESID 41 (R): N 117.800 117.800 120.817 -3.017 RESID 41 (R): C 174.700 174.700 174.047 0.653 RESID 41 (R): CA 54.000 54.000 56.046 -2.046 RESID 41 (R): CB 32.900 32.900 33.527 -0.627 RESID 41 (R): H 9.260 9.260 9.163 0.097 RESID 42 (V): N 122.400 122.400 125.408 -3.008 RESID 42 (V): HA 4.090 4.090 4.089 0.001 RESID 42 (V): C 177.900 177.900 175.243 2.657 RESID 42 (V): CA 63.300 63.300 62.312 0.988 RESID 42 (V): CB 32.200 32.200 32.830 -0.630 RESID 42 (V): H 8.790 8.790 8.787 0.003 RESID 43 (V): N 119.100 119.100 122.500 -3.400 RESID 43 (V): HA 4.790 4.790 4.212 0.578 RESID 43 (V): C 174.700 174.700 175.250 -0.550 RESID 43 (V): CA 60.600 60.600 62.659 -2.059 RESID 43 (V): CB 33.700 33.700 32.774 0.926 RESID 43 (V): H 9.140 9.140 8.444 0.696 RESID 44 (H): N 119.200 119.200 117.809 1.391 RESID 44 (H): HA 4.550 4.550 4.748 -0.198 RESID 44 (H): C 173.400 173.400 173.776 -0.376 RESID 44 (H): CA 57.400 57.400 55.416 1.984 RESID 44 (H): CB 32.700 32.700 32.646 0.054 RESID 44 (H): H 7.720 7.720 7.605 0.115 RESID 45 (G): N 111.800 111.800 111.391 0.409 RESID 45 (G): C 174.600 174.600 173.419 1.181 RESID 45 (G): CA 42.100 42.100 44.140 -2.040 RESID 45 (G): H 7.680 7.680 7.970 -0.290 RESID 46 (E): N 121.400 121.400 118.733 2.667 RESID 46 (E): HA 4.190 4.190 3.767 0.423 RESID 46 (E): C 175.200 175.200 175.199 0.001 RESID 46 (E): CA 57.000 57.000 58.522 -1.522 RESID 46 (E): CB 30.400 30.400 29.697 0.703 RESID 46 (E): H 8.680 8.680 8.617 0.063 RESID 47 (A): N 126.700 126.700 123.989 2.711 RESID 47 (A): HA 4.800 4.800 4.626 0.174 RESID 47 (A): C 174.900 174.900 175.650 -0.750 RESID 47 (A): CA 51.000 51.000 51.311 -0.311 RESID 47 (A): CB 22.000 22.000 22.406 -0.406 RESID 47 (A): H 9.430 9.430 7.988 1.442 RESID 48 (D): N 117.400 117.400 120.018 -2.618 RESID 48 (D): C 175.800 175.800 177.450 -1.650 RESID 48 (D): CA 53.800 53.800 53.440 0.360 RESID 48 (D): CB 40.900 40.900 41.835 -0.935 RESID 48 (D): H 8.560 8.560 8.574 -0.014 RESID 49 (R): N 121.500 121.500 122.005 -0.505 RESID 49 (R): HA 3.360 3.360 4.036 -0.676 RESID 49 (R): C 179.000 179.000 177.991 1.009 RESID 49 (R): CA 60.900 60.900 59.820 1.080 RESID 49 (R): H 9.310 9.310 8.744 0.566 RESID 50 (A): N 119.000 119.000 120.688 -1.688 RESID 50 (A): HA 4.070 4.070 4.136 -0.066 RESID 50 (A): C 180.500 180.500 179.615 0.885 RESID 50 (A): CA 55.200 55.200 54.912 0.288 RESID 50 (A): CB 17.700 17.700 17.931 -0.231 RESID 50 (A): H 8.620 8.620 8.571 0.049 RESID 51 (A): N 121.700 121.700 120.714 0.986 RESID 51 (A): HA 4.330 4.330 4.006 0.324 RESID 51 (A): C 182.300 182.300 179.265 3.035 RESID 51 (A): CA 54.600 54.600 55.035 -0.435 RESID 51 (A): CB 18.800 18.800 18.043 0.757 RESID 51 (A): H 8.340 8.340 7.635 0.705 RESID 52 (C): N 117.900 117.900 116.941 0.959 RESID 52 (C): HA 4.140 4.140 4.277 -0.137 RESID 52 (C): C 176.800 176.800 176.832 -0.032 RESID 52 (C): CA 64.500 64.500 62.062 2.438 RESID 52 (C): CB 27.100 27.100 26.872 0.228 RESID 52 (C): H 8.300 8.300 8.097 0.203 RESID 53 (L): N 120.600 120.600 120.448 0.152 RESID 53 (L): HA 4.170 4.170 4.197 -0.027 RESID 53 (L): C 179.900 179.900 179.058 0.842 RESID 53 (L): CA 58.100 58.100 58.030 0.070 RESID 53 (L): CB 40.500 40.500 41.882 -1.382 RESID 53 (L): H 8.780 8.780 8.140 0.640 RESID 54 (E): N 120.600 120.600 120.311 0.289 RESID 54 (E): HA 4.120 4.120 3.987 0.133 RESID 54 (E): C 178.300 178.300 178.395 -0.095 RESID 54 (E): CA 59.300 59.300 59.081 0.219 RESID 54 (E): CB 29.400 29.400 28.815 0.585 RESID 54 (E): H 8.350 8.350 8.590 -0.240 RESID 55 (Y): N 120.800 120.800 119.607 1.193 RESID 55 (Y): HA 4.150 4.150 3.582 0.569 RESID 55 (Y): CA 61.700 61.700 59.132 2.568 RESID 55 (Y): CB 37.600 37.600 36.212 1.387 RESID 55 (Y): H 7.890 7.890 8.010 -0.120 RESID 56 (I): C 176.700 176.700 177.092 -0.392 RESID 56 (I): CB 38.200 38.200 37.781 0.419 RESID 57 (E): N 119.400 119.400 119.513 -0.113 RESID 57 (E): HA 4.030 4.030 4.012 0.018 RESID 57 (E): C 177.700 177.700 177.560 0.140 RESID 57 (E): CA 58.500 58.500 58.739 -0.239 RESID 57 (E): CB 28.900 28.900 29.830 -0.930 RESID 57 (E): H 8.290 8.290 7.809 0.481 RESID 58 (E): N 115.000 115.000 114.715 0.285 RESID 58 (E): HA 3.880 3.880 3.837 0.043 RESID 58 (E): C 177.600 177.600 176.601 0.999 RESID 58 (E): CA 57.700 57.700 56.793 0.907 RESID 58 (E): CB 29.400 29.400 30.127 -0.727 RESID 58 (E): H 7.780 7.780 7.751 0.029 RESID 59 (H): N 113.700 113.700 117.318 -3.618 RESID 59 (H): CA 58.400 58.400 56.096 2.304 RESID 59 (H): CB 28.000 28.000 26.666 1.333 RESID 59 (H): H 7.420 7.420 7.585 -0.166 RESID 63 (I): CB 38.600 38.600 36.423 2.177 RESID 68 (L): CA 55.700 55.700 55.854 -0.154 RESID 68 (L): CB 42.100 42.100 40.422 1.678 RESID 69 (R): N 121.100 121.100 124.193 -3.093 RESID 69 (R): H 8.550 8.550 8.189 0.361 RESID 70 (D): C 176.000 176.000 176.669 -0.669 RESID 70 (D): CA 55.600 55.600 55.213 0.387 RESID 70 (D): CB 41.000 41.000 39.879 1.121 RESID 71 (K): N 121.200 121.200 114.793 6.407 RESID 71 (K): HA 4.220 4.220 3.905 0.315 RESID 71 (K): C 177.500 177.500 176.161 1.339 RESID 71 (K): CA 57.100 57.100 58.852 -1.752 RESID 71 (K): CB 32.600 32.600 31.360 1.240 RESID 71 (K): H 8.260 8.260 8.673 -0.413 RESID 72 (L): N 121.600 121.600 119.410 2.190 RESID 72 (L): CA 55.300 55.300 57.112 -1.812 RESID 72 (L): CB 42.100 42.100 42.485 -0.385 RESID 72 (L): H 8.330 8.330 7.866 0.464 RESID 73 (A): N 123.900 123.900 119.311 4.589 RESID 73 (A): HA 4.410 4.410 4.627 -0.217 RESID 73 (A): C 177.900 177.900 175.490 2.410 RESID 73 (A): CA 52.500 52.500 51.357 1.143 RESID 73 (A): CB 18.800 18.800 20.297 -1.497 RESID 73 (A): H 8.250 8.250 7.272 0.978 RESID 74 (T): N 112.000 112.000 116.577 -4.577 RESID 74 (T): HA 4.400 4.400 4.298 0.102 RESID 74 (T): C 175.200 175.200 173.139 2.061 RESID 74 (T): CA 61.700 61.700 61.795 -0.095 RESID 74 (T): CB 69.700 69.700 70.001 -0.302 RESID 74 (T): H 8.160 8.160 8.454 -0.294 RESID 75 (G): N 110.600 110.600 111.989 -1.389 RESID 75 (G): C 174.100 174.100 172.371 1.729 RESID 75 (G): CA 45.400 45.400 44.664 0.736 RESID 75 (G): H 8.540 8.540 8.103 0.437 RESID 76 (R): N 120.100 120.100 120.319 -0.219 RESID 76 (R): HA 4.370 4.370 4.609 -0.239 RESID 76 (R): C 176.600 176.600 175.193 1.407 RESID 76 (R): CA 56.000 56.000 55.926 0.074 RESID 76 (R): CB 30.400 30.400 32.798 -2.398 RESID 76 (R): H 8.340 8.340 8.559 -0.219 RESID 77 (G): N 109.400 109.400 115.225 -5.825 RESID 77 (G): C 173.800 173.800 173.738 0.062 RESID 77 (G): CA 44.900 44.900 45.307 -0.407 RESID 77 (G): H 8.560 8.560 8.686 -0.126 RESID 78 (F): N 119.200 119.200 122.350 -3.150 RESID 78 (F): C 175.500 175.500 174.466 1.034 RESID 78 (F): CA 57.800 57.800 55.065 2.735 RESID 78 (F): CB 39.300 39.300 41.157 -1.857 RESID 78 (F): H 8.270 8.270 7.588 0.682 RESID 79 (D): N 121.400 121.400 121.248 0.152 RESID 79 (D): HA 4.630 4.630 4.730 -0.100 RESID 79 (D): C 175.000 175.000 174.892 0.108 RESID 79 (D): CA 54.300 54.300 54.144 0.156 RESID 79 (D): CB 40.700 40.700 41.038 -0.338 RESID 79 (D): H 8.540 8.540 8.751 -0.211 N HA C CA CB H RESID 3 (G): 3.288 ----- -0.357 0.333 ----- 0.309 RESID 4 (S): -1.572 -0.177 -0.359 0.319 -0.935 0.495 RESID 5 (M): ----- -0.249 0.393 5.597 -0.297 ----- RESID 6 (S): 8.787 -0.477 0.591 0.790 -1.885 0.954 RESID 7 (I): -3.421 0.036 ----- -0.997 -0.502 -1.176 RESID 8 (N): 8.162 ----- ----- -0.674 -1.960 0.766 RESID 13 (D): ----- 0.080 0.035 0.525 -0.172 ----- RESID 14 (N): 2.048 ----- -0.089 -1.095 -0.204 0.990 RESID 15 (G): 0.257 ----- 0.242 -0.240 ----- 0.228 RESID 16 (S): -4.293 -0.753 0.054 0.204 -1.794 -0.259 RESID 17 (F): 1.098 ----- ----- 1.687 6.921 0.886 RESID 18 (F): 1.254 0.333 3.116 -0.108 2.272 2.126 RESID 19 (V): -3.315 ----- 1.339 1.161 -3.142 -0.088 RESID 20 (L): -2.715 0.850 2.254 -1.056 ----- 0.413 RESID 21 (V): -11.205 0.804 0.112 -1.726 ----- 0.500 RESID 22 (N): -0.288 ----- 1.825 -2.081 ----- -1.501 RESID 23 (D): -8.217 -0.098 -0.266 -0.189 -1.074 0.036 RESID 24 (E): -0.955 0.208 -0.897 -1.486 -0.569 -0.457 RESID 25 (E): 0.005 -0.147 0.932 0.472 -0.863 -0.116 RESID 26 (Q): -2.077 -0.055 ----- -1.618 -0.560 0.126 RESID 27 (H): ----- 0.443 0.004 -0.356 ----- ----- RESID 28 (S): -5.538 ----- 0.600 -0.216 ----- -0.299 RESID 29 (L): 6.993 0.605 ----- 0.721 ----- 0.550 RESID 31 (P): ----- 0.672 -0.342 -0.621 0.804 ----- RESID 32 (A): -5.392 0.048 0.316 0.245 -0.422 0.159 RESID 33 (F): -4.543 0.171 -0.876 -1.736 -1.508 -0.676 RESID 34 (A): 3.627 0.075 1.538 -1.017 -0.324 -0.431 RESID 35 (D): 4.620 -0.122 0.563 0.548 -1.565 0.488 RESID 36 (V): 1.137 ----- ----- 1.639 0.380 0.343 RESID 37 (P): ----- -0.294 -0.861 -0.938 -0.271 ----- RESID 38 (A): -3.900 0.765 0.941 0.297 -0.879 0.118 RESID 39 (G): 3.388 ----- 1.047 0.035 ----- 0.625 RESID 40 (W): 2.866 ----- 0.491 2.026 0.361 1.391 RESID 41 (R): -3.017 ----- 0.653 -2.046 -0.627 0.097 RESID 42 (V): -3.008 0.001 2.657 0.988 -0.630 0.003 RESID 43 (V): -3.400 0.578 -0.550 -2.059 0.926 0.696 RESID 44 (H): 1.391 -0.198 -0.376 1.984 0.054 0.115 RESID 45 (G): 0.409 ----- 1.181 -2.040 ----- -0.290 RESID 46 (E): 2.667 0.423 0.001 -1.522 0.703 0.063 RESID 47 (A): 2.711 0.174 -0.750 -0.311 -0.406 1.442 RESID 48 (D): -2.618 ----- -1.650 0.360 -0.935 -0.014 RESID 49 (R): -0.505 -0.676 1.009 1.080 ----- 0.566 RESID 50 (A): -1.688 -0.066 0.885 0.288 -0.231 0.049 RESID 51 (A): 0.986 0.324 3.035 -0.435 0.757 0.705 RESID 52 (C): 0.959 -0.137 -0.032 2.438 0.228 0.203 RESID 53 (L): 0.152 -0.027 0.842 0.070 -1.382 0.640 RESID 54 (E): 0.289 0.133 -0.095 0.219 0.585 -0.240 RESID 55 (Y): 1.193 0.569 ----- 2.568 1.387 -0.120 RESID 56 (I): ----- ----- -0.392 ----- 0.419 ----- RESID 57 (E): -0.113 0.018 0.140 -0.239 -0.930 0.481 RESID 58 (E): 0.285 0.043 0.999 0.907 -0.727 0.029 RESID 59 (H): -3.618 ----- ----- 2.304 1.333 -0.166 RESID 63 (I): ----- ----- ----- ----- 2.177 ----- RESID 68 (L): ----- ----- ----- -0.154 1.678 ----- RESID 69 (R): -3.093 ----- ----- ----- ----- 0.361 RESID 70 (D): ----- ----- -0.669 0.387 1.121 ----- RESID 71 (K): 6.407 0.315 1.339 -1.752 1.240 -0.413 RESID 72 (L): 2.190 ----- ----- -1.812 -0.385 0.464 RESID 73 (A): 4.589 -0.217 2.410 1.143 -1.497 0.978 RESID 74 (T): -4.577 0.102 2.061 -0.095 -0.302 -0.294 RESID 75 (G): -1.389 ----- 1.729 0.736 ----- 0.437 RESID 76 (R): -0.219 -0.239 1.407 0.074 -2.398 -0.219 RESID 77 (G): -5.825 ----- 0.062 -0.407 ----- -0.126 RESID 78 (F): -3.150 ----- 1.034 2.735 -1.857 0.682 RESID 79 (D): 0.152 -0.100 0.108 0.156 -0.338 -0.211 DATA CS_STAT_INFO N RMS: 3.843 ppm Count: 56 Average Difference: 0.388 +/- 3.858 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 51 Average Difference: -0.041 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 53 Average Difference: -0.554 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 63 Average Difference: 0.052 +/- 1.834 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 52 Average Difference: 0.174 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 56 Average Difference: -0.222 +/- 0.605 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.521 -9.021 RESID 2 (P): CB 32.200 32.200 33.206 -1.006 RESID 3 (G): N 109.800 109.800 108.886 0.914 RESID 3 (G): C 174.100 174.100 174.776 -0.676 RESID 3 (G): CA 45.100 45.100 44.662 0.438 RESID 3 (G): H 8.800 8.800 8.252 0.548 RESID 4 (S): N 115.200 115.200 121.011 -5.811 RESID 4 (S): HA 4.510 4.510 4.330 0.180 RESID 4 (S): C 174.400 174.400 175.646 -1.246 RESID 4 (S): CA 58.200 58.200 59.218 -1.018 RESID 4 (S): CB 63.500 63.500 63.781 -0.280 RESID 4 (S): H 8.280 8.280 8.128 0.152 RESID 5 (M): HA 4.200 4.200 4.160 0.040 RESID 5 (M): C 175.800 175.800 176.935 -1.135 RESID 5 (M): CA 61.900 61.900 57.843 4.057 RESID 5 (M): CB 32.900 32.900 32.620 0.280 RESID 6 (S): N 119.700 119.700 114.060 5.640 RESID 6 (S): HA 4.550 4.550 4.355 0.195 RESID 6 (S): C 174.100 174.100 173.988 0.112 RESID 6 (S): CA 57.700 57.700 58.654 -0.954 RESID 6 (S): CB 63.500 63.500 63.709 -0.209 RESID 6 (S): H 8.530 8.530 7.769 0.761 RESID 7 (I): N 122.400 122.400 122.352 0.048 RESID 7 (I): HA 4.240 4.240 4.226 0.014 RESID 7 (I): CA 60.500 60.500 60.951 -0.451 RESID 7 (I): CB 38.800 38.800 38.049 0.751 RESID 7 (I): H 8.360 8.360 8.373 -0.013 RESID 8 (N): N 123.600 123.600 125.276 -1.676 RESID 8 (N): CA 51.000 51.000 54.168 -3.168 RESID 8 (N): CB 38.800 38.800 37.456 1.344 RESID 8 (N): H 8.700 8.700 8.769 -0.069 RESID 13 (D): HA 4.620 4.620 4.036 0.584 RESID 13 (D): C 176.800 176.800 176.419 0.381 RESID 13 (D): CA 55.700 55.700 56.887 -1.187 RESID 13 (D): CB 40.900 40.900 40.660 0.240 RESID 14 (N): N 117.700 117.700 114.492 3.208 RESID 14 (N): C 175.600 175.600 175.242 0.358 RESID 14 (N): CA 53.300 53.300 52.750 0.550 RESID 14 (N): CB 39.100 39.100 38.567 0.533 RESID 14 (N): H 8.720 8.720 8.325 0.395 RESID 15 (G): N 107.500 107.500 108.816 -1.316 RESID 15 (G): C 172.600 172.600 174.084 -1.484 RESID 15 (G): CA 45.100 45.100 43.455 1.645 RESID 15 (G): H 8.160 8.160 7.778 0.382 RESID 16 (S): N 114.000 114.000 115.106 -1.106 RESID 16 (S): HA 4.710 4.710 4.507 0.203 RESID 16 (S): C 174.100 174.100 174.387 -0.287 RESID 16 (S): CA 57.300 57.300 59.309 -2.009 RESID 16 (S): CB 64.200 64.200 64.154 0.046 RESID 16 (S): H 7.780 7.780 8.514 -0.734 RESID 17 (F): N 123.000 123.000 124.537 -1.537 RESID 17 (F): CA 57.700 57.700 59.287 -1.587 RESID 17 (F): CB 46.000 46.000 38.293 7.707 RESID 17 (F): H 9.570 9.570 9.018 0.552 RESID 18 (F): N 114.900 114.900 123.530 -8.630 RESID 18 (F): HA 5.760 5.760 5.058 0.702 RESID 18 (F): C 177.000 177.000 173.027 3.973 RESID 18 (F): CA 55.400 55.400 55.768 -0.368 RESID 18 (F): CB 44.200 44.200 41.734 2.466 RESID 18 (F): H 9.680 9.680 6.950 2.730 RESID 19 (V): N 117.000 117.000 121.500 -4.500 RESID 19 (V): C 175.000 175.000 173.671 1.329 RESID 19 (V): CA 62.400 62.400 61.112 1.288 RESID 19 (V): CB 33.000 33.000 35.786 -2.787 RESID 19 (V): H 8.720 8.720 8.915 -0.195 RESID 20 (L): N 126.400 126.400 128.906 -2.506 RESID 20 (L): HA 5.870 5.870 4.935 0.935 RESID 20 (L): C 176.800 176.800 174.218 2.582 RESID 20 (L): CA 52.000 52.000 52.983 -0.984 RESID 20 (L): H 9.490 9.490 8.850 0.640 RESID 21 (V): N 114.200 114.200 123.131 -8.931 RESID 21 (V): HA 5.740 5.740 5.036 0.704 RESID 21 (V): C 174.600 174.600 174.663 -0.063 RESID 21 (V): CA 59.100 59.100 58.418 0.682 RESID 21 (V): H 9.210 9.210 9.068 0.142 RESID 22 (N): N 121.000 121.000 126.140 -5.140 RESID 22 (N): C 177.500 177.500 175.785 1.715 RESID 22 (N): CA 49.600 49.600 53.140 -3.540 RESID 22 (N): H 7.390 7.390 8.639 -1.249 RESID 23 (D): N 117.600 117.600 122.179 -4.579 RESID 23 (D): HA 4.500 4.500 4.502 -0.002 RESID 23 (D): C 176.500 176.500 176.717 -0.217 RESID 23 (D): CA 56.100 56.100 56.550 -0.450 RESID 23 (D): CB 39.700 39.700 41.245 -1.545 RESID 23 (D): H 8.380 8.380 9.348 -0.968 RESID 24 (E): N 117.900 117.900 117.181 0.719 RESID 24 (E): HA 4.440 4.440 4.292 0.148 RESID 24 (E): C 175.100 175.100 175.415 -0.315 RESID 24 (E): CA 55.400 55.400 56.175 -0.775 RESID 24 (E): CB 29.100 29.100 29.113 -0.013 RESID 24 (E): H 7.300 7.300 8.040 -0.740 RESID 25 (E): N 113.000 113.000 114.422 -1.422 RESID 25 (E): HA 3.830 3.830 3.947 -0.117 RESID 25 (E): C 175.900 175.900 175.217 0.683 RESID 25 (E): CA 57.700 57.700 57.383 0.317 RESID 25 (E): CB 26.500 26.500 27.510 -1.010 RESID 25 (E): H 8.120 8.120 8.032 0.088 RESID 26 (Q): N 117.100 117.100 118.124 -1.024 RESID 26 (Q): HA 4.370 4.370 4.301 0.069 RESID 26 (Q): CA 54.600 54.600 54.826 -0.226 RESID 26 (Q): CB 29.400 29.400 28.710 0.689 RESID 26 (Q): H 7.770 7.770 7.345 0.425 RESID 27 (H): HA 6.120 6.120 4.822 1.298 RESID 27 (H): C 174.100 174.100 174.330 -0.230 RESID 27 (H): CA 53.900 53.900 54.720 -0.820 RESID 28 (S): N 111.900 111.900 118.604 -6.704 RESID 28 (S): C 173.200 173.200 172.100 1.100 RESID 28 (S): CA 57.700 57.700 56.668 1.032 RESID 28 (S): H 8.830 8.830 8.545 0.285 RESID 29 (L): N 126.000 126.000 117.432 8.568 RESID 29 (L): HA 5.310 5.310 4.818 0.492 RESID 29 (L): CA 55.200 55.200 53.527 1.673 RESID 29 (L): H 8.840 8.840 8.369 0.471 RESID 31 (P): HA 5.070 5.070 4.299 0.771 RESID 31 (P): C 176.300 176.300 177.768 -1.468 RESID 31 (P): CA 62.000 62.000 63.214 -1.214 RESID 31 (P): CB 32.000 32.000 32.165 -0.165 RESID 32 (A): N 121.500 121.500 127.269 -5.769 RESID 32 (A): HA 3.860 3.860 3.283 0.577 RESID 32 (A): C 177.600 177.600 177.864 -0.264 RESID 32 (A): CA 53.500 53.500 54.071 -0.571 RESID 32 (A): CB 17.600 17.600 18.446 -0.846 RESID 32 (A): H 7.940 7.940 8.368 -0.428 RESID 33 (F): N 111.800 111.800 117.720 -5.920 RESID 33 (F): HA 4.540 4.540 4.455 0.085 RESID 33 (F): C 174.700 174.700 175.469 -0.769 RESID 33 (F): CA 56.400 56.400 57.655 -1.255 RESID 33 (F): CB 37.500 37.500 39.709 -2.208 RESID 33 (F): H 6.970 6.970 7.879 -0.909 RESID 34 (A): N 125.700 125.700 122.387 3.313 RESID 34 (A): HA 4.630 4.630 4.122 0.508 RESID 34 (A): C 177.700 177.700 175.938 1.762 RESID 34 (A): CA 50.300 50.300 51.787 -1.487 RESID 34 (A): CB 20.200 20.200 19.442 0.759 RESID 34 (A): H 7.080 7.080 7.595 -0.515 RESID 35 (D): N 124.700 124.700 119.534 5.166 RESID 35 (D): HA 4.500 4.500 4.485 0.015 RESID 35 (D): C 176.400 176.400 175.864 0.536 RESID 35 (D): CA 55.000 55.000 53.512 1.488 RESID 35 (D): CB 40.100 40.100 42.074 -1.974 RESID 35 (D): H 8.960 8.960 8.299 0.661 RESID 36 (V): N 125.800 125.800 126.584 -0.784 RESID 36 (V): CA 61.300 61.300 60.193 1.107 RESID 36 (V): CB 32.100 32.100 31.821 0.279 RESID 36 (V): H 8.700 8.700 8.075 0.625 RESID 37 (P): HA 4.270 4.270 4.299 -0.029 RESID 37 (P): C 175.600 175.600 176.296 -0.696 RESID 37 (P): CA 62.100 62.100 62.866 -0.766 RESID 37 (P): CB 31.400 31.400 32.051 -0.651 RESID 38 (A): N 122.800 122.800 126.437 -3.637 RESID 38 (A): HA 4.230 4.230 3.989 0.241 RESID 38 (A): C 179.100 179.100 177.920 1.180 RESID 38 (A): CA 53.200 53.200 53.450 -0.250 RESID 38 (A): CB 18.100 18.100 18.986 -0.886 RESID 38 (A): H 8.380 8.380 8.446 -0.066 RESID 39 (G): N 110.000 110.000 110.684 -0.684 RESID 39 (G): C 173.800 173.800 173.933 -0.133 RESID 39 (G): CA 44.600 44.600 44.282 0.318 RESID 39 (G): H 8.880 8.880 8.263 0.617 RESID 40 (W): N 120.300 120.300 121.015 -0.715 RESID 40 (W): C 174.800 174.800 175.784 -0.984 RESID 40 (W): CA 56.100 56.100 55.824 0.276 RESID 40 (W): CB 31.600 31.600 30.258 1.342 RESID 40 (W): H 7.810 7.810 7.066 0.744 RESID 41 (R): N 117.800 117.800 120.838 -3.038 RESID 41 (R): C 174.700 174.700 174.581 0.119 RESID 41 (R): CA 54.000 54.000 53.891 0.109 RESID 41 (R): CB 32.900 32.900 31.488 1.412 RESID 41 (R): H 9.260 9.260 8.933 0.327 RESID 42 (V): N 122.400 122.400 125.045 -2.645 RESID 42 (V): HA 4.090 4.090 4.348 -0.258 RESID 42 (V): C 177.900 177.900 176.143 1.757 RESID 42 (V): CA 63.300 63.300 61.316 1.984 RESID 42 (V): CB 32.200 32.200 32.657 -0.457 RESID 42 (V): H 8.790 8.790 8.697 0.093 RESID 43 (V): N 119.100 119.100 129.207 -10.107 RESID 43 (V): HA 4.790 4.790 4.039 0.751 RESID 43 (V): C 174.700 174.700 176.240 -1.540 RESID 43 (V): CA 60.600 60.600 64.182 -3.582 RESID 43 (V): CB 33.700 33.700 32.458 1.242 RESID 43 (V): H 9.140 9.140 8.918 0.222 RESID 44 (H): N 119.200 119.200 116.220 2.980 RESID 44 (H): HA 4.550 4.550 4.819 -0.269 RESID 44 (H): C 173.400 173.400 173.935 -0.535 RESID 44 (H): CA 57.400 57.400 55.455 1.945 RESID 44 (H): CB 32.700 32.700 33.698 -0.998 RESID 44 (H): H 7.720 7.720 7.847 -0.127 RESID 45 (G): N 111.800 111.800 111.068 0.732 RESID 45 (G): C 174.600 174.600 173.186 1.414 RESID 45 (G): CA 42.100 42.100 43.665 -1.565 RESID 45 (G): H 7.680 7.680 8.024 -0.344 RESID 46 (E): N 121.400 121.400 118.055 3.345 RESID 46 (E): HA 4.190 4.190 3.787 0.403 RESID 46 (E): C 175.200 175.200 174.940 0.260 RESID 46 (E): CA 57.000 57.000 57.613 -0.613 RESID 46 (E): CB 30.400 30.400 29.629 0.771 RESID 46 (E): H 8.680 8.680 8.560 0.120 RESID 47 (A): N 126.700 126.700 128.196 -1.496 RESID 47 (A): HA 4.800 4.800 4.750 0.050 RESID 47 (A): C 174.900 174.900 176.006 -1.106 RESID 47 (A): CA 51.000 51.000 50.648 0.352 RESID 47 (A): CB 22.000 22.000 22.308 -0.308 RESID 47 (A): H 9.430 9.430 8.421 1.009 RESID 48 (D): N 117.400 117.400 118.747 -1.347 RESID 48 (D): C 175.800 175.800 176.548 -0.748 RESID 48 (D): CA 53.800 53.800 52.889 0.911 RESID 48 (D): CB 40.900 40.900 42.670 -1.770 RESID 48 (D): H 8.560 8.560 8.533 0.027 RESID 49 (R): N 121.500 121.500 119.523 1.977 RESID 49 (R): HA 3.360 3.360 4.077 -0.717 RESID 49 (R): C 179.000 179.000 178.208 0.792 RESID 49 (R): CA 60.900 60.900 59.331 1.569 RESID 49 (R): H 9.310 9.310 8.714 0.596 RESID 50 (A): N 119.000 119.000 121.375 -2.375 RESID 50 (A): HA 4.070 4.070 4.123 -0.053 RESID 50 (A): C 180.500 180.500 178.943 1.557 RESID 50 (A): CA 55.200 55.200 55.236 -0.035 RESID 50 (A): CB 17.700 17.700 17.783 -0.083 RESID 50 (A): H 8.620 8.620 8.059 0.561 RESID 51 (A): N 121.700 121.700 120.677 1.023 RESID 51 (A): HA 4.330 4.330 4.366 -0.036 RESID 51 (A): C 182.300 182.300 179.499 2.801 RESID 51 (A): CA 54.600 54.600 54.304 0.296 RESID 51 (A): CB 18.800 18.800 17.797 1.003 RESID 51 (A): H 8.340 8.340 8.113 0.227 RESID 52 (C): N 117.900 117.900 119.531 -1.631 RESID 52 (C): HA 4.140 4.140 4.375 -0.235 RESID 52 (C): C 176.800 176.800 176.826 -0.026 RESID 52 (C): CA 64.500 64.500 61.745 2.755 RESID 52 (C): CB 27.100 27.100 26.935 0.165 RESID 52 (C): H 8.300 8.300 8.098 0.202 RESID 53 (L): N 120.600 120.600 118.988 1.612 RESID 53 (L): HA 4.170 4.170 3.897 0.273 RESID 53 (L): C 179.900 179.900 179.335 0.565 RESID 53 (L): CA 58.100 58.100 58.070 0.030 RESID 53 (L): CB 40.500 40.500 41.547 -1.046 RESID 53 (L): H 8.780 8.780 8.189 0.591 RESID 54 (E): N 120.600 120.600 119.135 1.465 RESID 54 (E): HA 4.120 4.120 4.019 0.101 RESID 54 (E): C 178.300 178.300 178.995 -0.695 RESID 54 (E): CA 59.300 59.300 59.755 -0.455 RESID 54 (E): CB 29.400 29.400 29.613 -0.213 RESID 54 (E): H 8.350 8.350 7.835 0.515 RESID 55 (Y): N 120.800 120.800 121.266 -0.466 RESID 55 (Y): HA 4.150 4.150 4.480 -0.330 RESID 55 (Y): CA 61.700 61.700 61.013 0.687 RESID 55 (Y): CB 37.600 37.600 38.607 -1.007 RESID 55 (Y): H 7.890 7.890 8.385 -0.495 RESID 56 (I): C 176.700 176.700 177.960 -1.260 RESID 56 (I): CB 38.200 38.200 38.030 0.170 RESID 57 (E): N 119.400 119.400 119.732 -0.332 RESID 57 (E): HA 4.030 4.030 4.202 -0.172 RESID 57 (E): C 177.700 177.700 178.273 -0.573 RESID 57 (E): CA 58.500 58.500 58.537 -0.037 RESID 57 (E): CB 28.900 28.900 29.665 -0.765 RESID 57 (E): H 8.290 8.290 7.763 0.527 RESID 58 (E): N 115.000 115.000 116.922 -1.922 RESID 58 (E): HA 3.880 3.880 4.160 -0.280 RESID 58 (E): C 177.600 177.600 176.916 0.684 RESID 58 (E): CA 57.700 57.700 57.361 0.339 RESID 58 (E): CB 29.400 29.400 30.313 -0.913 RESID 58 (E): H 7.780 7.780 8.186 -0.406 RESID 59 (H): N 113.700 113.700 118.888 -5.188 RESID 59 (H): CA 58.400 58.400 56.737 1.663 RESID 59 (H): CB 28.000 28.000 27.894 0.106 RESID 59 (H): H 7.420 7.420 8.064 -0.644 RESID 63 (I): CB 38.600 38.600 37.250 1.350 RESID 68 (L): CA 55.700 55.700 54.552 1.148 RESID 68 (L): CB 42.100 42.100 40.799 1.301 RESID 69 (R): N 121.100 121.100 120.494 0.606 RESID 69 (R): H 8.550 8.550 8.621 -0.071 RESID 70 (D): C 176.000 176.000 175.895 0.105 RESID 70 (D): CA 55.600 55.600 52.149 3.451 RESID 70 (D): CB 41.000 41.000 42.935 -1.935 RESID 71 (K): N 121.200 121.200 120.229 0.971 RESID 71 (K): HA 4.220 4.220 4.470 -0.250 RESID 71 (K): C 177.500 177.500 175.170 2.330 RESID 71 (K): CA 57.100 57.100 56.337 0.763 RESID 71 (K): CB 32.600 32.600 31.919 0.681 RESID 71 (K): H 8.260 8.260 8.589 -0.329 RESID 72 (L): N 121.600 121.600 120.144 1.456 RESID 72 (L): CA 55.300 55.300 55.511 -0.211 RESID 72 (L): CB 42.100 42.100 44.532 -2.432 RESID 72 (L): H 8.330 8.330 8.584 -0.254 RESID 73 (A): N 123.900 123.900 124.587 -0.687 RESID 73 (A): HA 4.410 4.410 4.373 0.037 RESID 73 (A): C 177.900 177.900 177.303 0.597 RESID 73 (A): CA 52.500 52.500 52.383 0.117 RESID 73 (A): CB 18.800 18.800 17.994 0.806 RESID 73 (A): H 8.250 8.250 8.192 0.058 RESID 74 (T): N 112.000 112.000 116.467 -4.467 RESID 74 (T): HA 4.400 4.400 4.368 0.032 RESID 74 (T): C 175.200 175.200 174.641 0.559 RESID 74 (T): CA 61.700 61.700 62.272 -0.571 RESID 74 (T): CB 69.700 69.700 68.471 1.229 RESID 74 (T): H 8.160 8.160 7.967 0.193 RESID 75 (G): N 110.600 110.600 113.088 -2.488 RESID 75 (G): C 174.100 174.100 173.045 1.055 RESID 75 (G): CA 45.400 45.400 45.076 0.324 RESID 75 (G): H 8.540 8.540 7.974 0.566 RESID 76 (R): N 120.100 120.100 121.338 -1.238 RESID 76 (R): HA 4.370 4.370 4.388 -0.018 RESID 76 (R): C 176.600 176.600 176.349 0.251 RESID 76 (R): CA 56.000 56.000 55.875 0.125 RESID 76 (R): CB 30.400 30.400 29.568 0.832 RESID 76 (R): H 8.340 8.340 8.504 -0.164 RESID 77 (G): N 109.400 109.400 113.257 -3.857 RESID 77 (G): C 173.800 173.800 175.430 -1.630 RESID 77 (G): CA 44.900 44.900 45.660 -0.760 RESID 77 (G): H 8.560 8.560 8.667 -0.107 RESID 78 (F): N 119.200 119.200 118.908 0.292 RESID 78 (F): C 175.500 175.500 174.441 1.059 RESID 78 (F): CA 57.800 57.800 58.877 -1.077 RESID 78 (F): CB 39.300 39.300 38.267 1.033 RESID 78 (F): H 8.270 8.270 8.440 -0.170 RESID 79 (D): N 121.400 121.400 121.962 -0.562 RESID 79 (D): HA 4.630 4.630 4.570 0.060 RESID 79 (D): C 175.000 175.000 175.615 -0.615 RESID 79 (D): CA 54.300 54.300 54.460 -0.160 RESID 79 (D): CB 40.700 40.700 40.364 0.336 RESID 79 (D): H 8.540 8.540 8.057 0.483 N HA C CA CB H RESID 3 (G): 0.914 ----- -0.676 0.438 ----- 0.548 RESID 4 (S): -5.811 0.180 -1.246 -1.018 -0.280 0.152 RESID 5 (M): ----- 0.040 -1.135 4.057 0.280 ----- RESID 6 (S): 5.640 0.195 0.112 -0.954 -0.209 0.761 RESID 7 (I): 0.048 0.014 ----- -0.451 0.751 -0.013 RESID 8 (N): -1.676 ----- ----- -3.168 1.344 -0.069 RESID 13 (D): ----- 0.584 0.381 -1.187 0.240 ----- RESID 14 (N): 3.208 ----- 0.358 0.550 0.533 0.395 RESID 15 (G): -1.316 ----- -1.484 1.645 ----- 0.382 RESID 16 (S): -1.106 0.203 -0.287 -2.009 0.046 -0.734 RESID 17 (F): -1.537 ----- ----- -1.587 7.707 0.552 RESID 18 (F): -8.630 0.702 3.973 -0.368 2.466 2.730 RESID 19 (V): -4.500 ----- 1.329 1.288 -2.787 -0.195 RESID 20 (L): -2.506 0.935 2.582 -0.984 ----- 0.640 RESID 21 (V): -8.931 0.704 -0.063 0.682 ----- 0.142 RESID 22 (N): -5.140 ----- 1.715 -3.540 ----- -1.249 RESID 23 (D): -4.579 -0.002 -0.217 -0.450 -1.545 -0.968 RESID 24 (E): 0.719 0.148 -0.315 -0.775 -0.013 -0.740 RESID 25 (E): -1.422 -0.117 0.683 0.317 -1.010 0.088 RESID 26 (Q): -1.024 0.069 ----- -0.226 0.689 0.425 RESID 27 (H): ----- 1.298 -0.230 -0.820 ----- ----- RESID 28 (S): -6.704 ----- 1.100 1.032 ----- 0.285 RESID 29 (L): 8.568 0.492 ----- 1.673 ----- 0.471 RESID 31 (P): ----- 0.771 -1.468 -1.214 -0.165 ----- RESID 32 (A): -5.769 0.577 -0.264 -0.571 -0.846 -0.428 RESID 33 (F): -5.920 0.085 -0.769 -1.255 -2.208 -0.909 RESID 34 (A): 3.313 0.508 1.762 -1.487 0.759 -0.515 RESID 35 (D): 5.166 0.015 0.536 1.488 -1.974 0.661 RESID 36 (V): -0.784 ----- ----- 1.107 0.279 0.625 RESID 37 (P): ----- -0.029 -0.696 -0.766 -0.651 ----- RESID 38 (A): -3.637 0.241 1.180 -0.250 -0.886 -0.066 RESID 39 (G): -0.684 ----- -0.133 0.318 ----- 0.617 RESID 40 (W): -0.715 ----- -0.984 0.276 1.342 0.744 RESID 41 (R): -3.038 ----- 0.119 0.109 1.412 0.327 RESID 42 (V): -2.645 -0.258 1.757 1.984 -0.457 0.093 RESID 43 (V): -10.107 0.751 -1.540 -3.582 1.242 0.222 RESID 44 (H): 2.980 -0.269 -0.535 1.945 -0.998 -0.127 RESID 45 (G): 0.732 ----- 1.414 -1.565 ----- -0.344 RESID 46 (E): 3.345 0.403 0.260 -0.613 0.771 0.120 RESID 47 (A): -1.496 0.050 -1.106 0.352 -0.308 1.009 RESID 48 (D): -1.347 ----- -0.748 0.911 -1.770 0.027 RESID 49 (R): 1.977 -0.717 0.792 1.569 ----- 0.596 RESID 50 (A): -2.375 -0.053 1.557 -0.035 -0.083 0.561 RESID 51 (A): 1.023 -0.036 2.801 0.296 1.003 0.227 RESID 52 (C): -1.631 -0.235 -0.026 2.755 0.165 0.202 RESID 53 (L): 1.612 0.273 0.565 0.030 -1.046 0.591 RESID 54 (E): 1.465 0.101 -0.695 -0.455 -0.213 0.515 RESID 55 (Y): -0.466 -0.330 ----- 0.687 -1.007 -0.495 RESID 56 (I): ----- ----- -1.260 ----- 0.170 ----- RESID 57 (E): -0.332 -0.172 -0.573 -0.037 -0.765 0.527 RESID 58 (E): -1.922 -0.280 0.684 0.339 -0.913 -0.406 RESID 59 (H): -5.188 ----- ----- 1.663 0.106 -0.644 RESID 63 (I): ----- ----- ----- ----- 1.350 ----- RESID 68 (L): ----- ----- ----- 1.148 1.301 ----- RESID 69 (R): 0.606 ----- ----- ----- ----- -0.071 RESID 70 (D): ----- ----- 0.105 3.451 -1.935 ----- RESID 71 (K): 0.971 -0.250 2.330 0.763 0.681 -0.329 RESID 72 (L): 1.456 ----- ----- -0.211 -2.432 -0.254 RESID 73 (A): -0.687 0.037 0.597 0.117 0.806 0.058 RESID 74 (T): -4.467 0.032 0.559 -0.571 1.229 0.193 RESID 75 (G): -2.488 ----- 1.055 0.324 ----- 0.566 RESID 76 (R): -1.238 -0.018 0.251 0.125 0.832 -0.164 RESID 77 (G): -3.857 ----- -1.630 -0.760 ----- -0.107 RESID 78 (F): 0.292 ----- 1.059 -1.077 1.033 -0.170 RESID 79 (D): -0.562 0.060 -0.615 -0.160 0.336 0.483 DATA CS_STAT_INFO N RMS: 3.767 ppm Count: 56 Average Difference: 1.289 +/- 3.571 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 51 Average Difference: -0.092 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 53 Average Difference: -0.244 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 63 Average Difference: 0.123 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 52 Average Difference: -0.065 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 56 Average Difference: -0.135 +/- 0.606 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.566 -9.066 RESID 2 (P): CB 32.200 32.200 32.400 -0.200 RESID 3 (G): N 109.800 109.800 107.940 1.860 RESID 3 (G): C 174.100 174.100 174.947 -0.847 RESID 3 (G): CA 45.100 45.100 45.542 -0.442 RESID 3 (G): H 8.800 8.800 8.748 0.052 RESID 4 (S): N 115.200 115.200 120.415 -5.215 RESID 4 (S): HA 4.510 4.510 4.303 0.207 RESID 4 (S): C 174.400 174.400 174.378 0.022 RESID 4 (S): CA 58.200 58.200 58.463 -0.263 RESID 4 (S): CB 63.500 63.500 63.281 0.219 RESID 4 (S): H 8.280 8.280 8.027 0.253 RESID 5 (M): HA 4.200 4.200 4.187 0.013 RESID 5 (M): C 175.800 175.800 174.862 0.938 RESID 5 (M): CA 61.900 61.900 57.158 4.742 RESID 5 (M): CB 32.900 32.900 33.285 -0.385 RESID 6 (S): N 119.700 119.700 111.264 8.436 RESID 6 (S): HA 4.550 4.550 4.622 -0.072 RESID 6 (S): C 174.100 174.100 173.237 0.863 RESID 6 (S): CA 57.700 57.700 57.399 0.301 RESID 6 (S): CB 63.500 63.500 64.780 -1.280 RESID 6 (S): H 8.530 8.530 7.895 0.635 RESID 7 (I): N 122.400 122.400 124.536 -2.136 RESID 7 (I): HA 4.240 4.240 4.087 0.153 RESID 7 (I): CA 60.500 60.500 61.860 -1.360 RESID 7 (I): CB 38.800 38.800 36.922 1.878 RESID 7 (I): H 8.360 8.360 8.625 -0.265 RESID 8 (N): N 123.600 123.600 127.610 -4.010 RESID 8 (N): CA 51.000 51.000 51.064 -0.064 RESID 8 (N): CB 38.800 38.800 39.959 -1.159 RESID 8 (N): H 8.700 8.700 8.202 0.498 RESID 13 (D): HA 4.620 4.620 4.600 0.020 RESID 13 (D): C 176.800 176.800 177.312 -0.512 RESID 13 (D): CA 55.700 55.700 56.558 -0.858 RESID 13 (D): CB 40.900 40.900 42.206 -1.306 RESID 14 (N): N 117.700 117.700 116.812 0.888 RESID 14 (N): C 175.600 175.600 175.941 -0.341 RESID 14 (N): CA 53.300 53.300 53.761 -0.461 RESID 14 (N): CB 39.100 39.100 39.566 -0.466 RESID 14 (N): H 8.720 8.720 8.631 0.089 RESID 15 (G): N 107.500 107.500 106.033 1.467 RESID 15 (G): C 172.600 172.600 174.174 -1.574 RESID 15 (G): CA 45.100 45.100 44.129 0.971 RESID 15 (G): H 8.160 8.160 8.254 -0.094 RESID 16 (S): N 114.000 114.000 117.948 -3.948 RESID 16 (S): HA 4.710 4.710 4.361 0.349 RESID 16 (S): C 174.100 174.100 173.081 1.019 RESID 16 (S): CA 57.300 57.300 59.058 -1.758 RESID 16 (S): CB 64.200 64.200 61.967 2.233 RESID 16 (S): H 7.780 7.780 8.286 -0.506 RESID 17 (F): N 123.000 123.000 116.366 6.634 RESID 17 (F): CA 57.700 57.700 57.097 0.603 RESID 17 (F): CB 46.000 46.000 41.059 4.941 RESID 17 (F): H 9.570 9.570 7.536 2.034 RESID 18 (F): N 114.900 114.900 117.988 -3.088 RESID 18 (F): HA 5.760 5.760 5.095 0.665 RESID 18 (F): C 177.000 177.000 172.773 4.227 RESID 18 (F): CA 55.400 55.400 56.217 -0.817 RESID 18 (F): CB 44.200 44.200 41.956 2.244 RESID 18 (F): H 9.680 9.680 7.751 1.929 RESID 19 (V): N 117.000 117.000 122.081 -5.081 RESID 19 (V): C 175.000 175.000 173.909 1.091 RESID 19 (V): CA 62.400 62.400 61.850 0.550 RESID 19 (V): CB 33.000 33.000 35.292 -2.292 RESID 19 (V): H 8.720 8.720 8.991 -0.271 RESID 20 (L): N 126.400 126.400 128.692 -2.292 RESID 20 (L): HA 5.870 5.870 4.620 1.250 RESID 20 (L): C 176.800 176.800 174.745 2.055 RESID 20 (L): CA 52.000 52.000 53.652 -1.652 RESID 20 (L): H 9.490 9.490 9.158 0.332 RESID 21 (V): N 114.200 114.200 125.274 -11.074 RESID 21 (V): HA 5.740 5.740 4.722 1.018 RESID 21 (V): C 174.600 174.600 174.482 0.118 RESID 21 (V): CA 59.100 59.100 60.783 -1.683 RESID 21 (V): H 9.210 9.210 8.952 0.258 RESID 22 (N): N 121.000 121.000 125.941 -4.941 RESID 22 (N): C 177.500 177.500 175.909 1.591 RESID 22 (N): CA 49.600 49.600 53.196 -3.596 RESID 22 (N): H 7.390 7.390 8.972 -1.582 RESID 23 (D): N 117.600 117.600 123.345 -5.745 RESID 23 (D): HA 4.500 4.500 4.274 0.226 RESID 23 (D): C 176.500 176.500 176.858 -0.358 RESID 23 (D): CA 56.100 56.100 56.593 -0.493 RESID 23 (D): CB 39.700 39.700 40.993 -1.293 RESID 23 (D): H 8.380 8.380 8.333 0.047 RESID 24 (E): N 117.900 117.900 118.344 -0.444 RESID 24 (E): HA 4.440 4.440 4.143 0.297 RESID 24 (E): C 175.100 175.100 176.178 -1.078 RESID 24 (E): CA 55.400 55.400 56.964 -1.564 RESID 24 (E): CB 29.100 29.100 29.410 -0.310 RESID 24 (E): H 7.300 7.300 8.206 -0.906 RESID 25 (E): N 113.000 113.000 113.783 -0.783 RESID 25 (E): HA 3.830 3.830 3.949 -0.119 RESID 25 (E): C 175.900 175.900 175.095 0.805 RESID 25 (E): CA 57.700 57.700 57.477 0.223 RESID 25 (E): CB 26.500 26.500 27.488 -0.988 RESID 25 (E): H 8.120 8.120 8.195 -0.075 RESID 26 (Q): N 117.100 117.100 118.832 -1.732 RESID 26 (Q): HA 4.370 4.370 4.662 -0.292 RESID 26 (Q): CA 54.600 54.600 55.708 -1.108 RESID 26 (Q): CB 29.400 29.400 30.832 -1.433 RESID 26 (Q): H 7.770 7.770 8.021 -0.251 RESID 27 (H): HA 6.120 6.120 5.720 0.400 RESID 27 (H): C 174.100 174.100 174.001 0.099 RESID 27 (H): CA 53.900 53.900 54.667 -0.767 RESID 28 (S): N 111.900 111.900 115.736 -3.836 RESID 28 (S): C 173.200 173.200 172.109 1.091 RESID 28 (S): CA 57.700 57.700 57.184 0.516 RESID 28 (S): H 8.830 8.830 9.325 -0.495 RESID 29 (L): N 126.000 126.000 118.410 7.590 RESID 29 (L): HA 5.310 5.310 4.495 0.815 RESID 29 (L): CA 55.200 55.200 53.829 1.371 RESID 29 (L): H 8.840 8.840 8.264 0.576 RESID 31 (P): HA 5.070 5.070 4.364 0.706 RESID 31 (P): C 176.300 176.300 176.646 -0.346 RESID 31 (P): CA 62.000 62.000 62.603 -0.603 RESID 31 (P): CB 32.000 32.000 31.625 0.375 RESID 32 (A): N 121.500 121.500 127.757 -6.257 RESID 32 (A): HA 3.860 3.860 3.301 0.559 RESID 32 (A): C 177.600 177.600 177.573 0.027 RESID 32 (A): CA 53.500 53.500 53.685 -0.185 RESID 32 (A): CB 17.600 17.600 18.390 -0.789 RESID 32 (A): H 7.940 7.940 8.251 -0.311 RESID 33 (F): N 111.800 111.800 117.198 -5.398 RESID 33 (F): HA 4.540 4.540 4.361 0.179 RESID 33 (F): C 174.700 174.700 174.927 -0.227 RESID 33 (F): CA 56.400 56.400 57.932 -1.532 RESID 33 (F): CB 37.500 37.500 39.583 -2.083 RESID 33 (F): H 6.970 6.970 7.771 -0.801 RESID 34 (A): N 125.700 125.700 122.568 3.132 RESID 34 (A): HA 4.630 4.630 4.298 0.332 RESID 34 (A): C 177.700 177.700 176.108 1.592 RESID 34 (A): CA 50.300 50.300 51.615 -1.315 RESID 34 (A): CB 20.200 20.200 20.083 0.117 RESID 34 (A): H 7.080 7.080 7.387 -0.307 RESID 35 (D): N 124.700 124.700 120.374 4.326 RESID 35 (D): HA 4.500 4.500 4.700 -0.200 RESID 35 (D): C 176.400 176.400 175.860 0.540 RESID 35 (D): CA 55.000 55.000 53.589 1.411 RESID 35 (D): CB 40.100 40.100 41.602 -1.502 RESID 35 (D): H 8.960 8.960 8.400 0.560 RESID 36 (V): N 125.800 125.800 127.051 -1.251 RESID 36 (V): CA 61.300 61.300 59.553 1.747 RESID 36 (V): CB 32.100 32.100 32.786 -0.687 RESID 36 (V): H 8.700 8.700 8.388 0.312 RESID 37 (P): HA 4.270 4.270 4.649 -0.379 RESID 37 (P): C 175.600 175.600 176.333 -0.733 RESID 37 (P): CA 62.100 62.100 62.353 -0.253 RESID 37 (P): CB 31.400 31.400 32.568 -1.168 RESID 38 (A): N 122.800 122.800 122.109 0.691 RESID 38 (A): HA 4.230 4.230 4.109 0.121 RESID 38 (A): C 179.100 179.100 178.301 0.799 RESID 38 (A): CA 53.200 53.200 53.220 -0.020 RESID 38 (A): CB 18.100 18.100 19.134 -1.034 RESID 38 (A): H 8.380 8.380 8.150 0.230 RESID 39 (G): N 110.000 110.000 108.393 1.607 RESID 39 (G): C 173.800 173.800 173.489 0.311 RESID 39 (G): CA 44.600 44.600 45.021 -0.421 RESID 39 (G): H 8.880 8.880 8.195 0.685 RESID 40 (W): N 120.300 120.300 122.505 -2.205 RESID 40 (W): C 174.800 174.800 175.724 -0.924 RESID 40 (W): CA 56.100 56.100 55.790 0.310 RESID 40 (W): CB 31.600 31.600 28.956 2.644 RESID 40 (W): H 7.810 7.810 7.232 0.578 RESID 41 (R): N 117.800 117.800 123.024 -5.224 RESID 41 (R): C 174.700 174.700 175.123 -0.423 RESID 41 (R): CA 54.000 54.000 54.677 -0.677 RESID 41 (R): CB 32.900 32.900 32.603 0.297 RESID 41 (R): H 9.260 9.260 8.932 0.328 RESID 42 (V): N 122.400 122.400 124.698 -2.298 RESID 42 (V): HA 4.090 4.090 3.940 0.150 RESID 42 (V): C 177.900 177.900 174.862 3.038 RESID 42 (V): CA 63.300 63.300 62.516 0.784 RESID 42 (V): CB 32.200 32.200 31.716 0.484 RESID 42 (V): H 8.790 8.790 8.511 0.279 RESID 43 (V): N 119.100 119.100 127.696 -8.596 RESID 43 (V): HA 4.790 4.790 3.968 0.822 RESID 43 (V): C 174.700 174.700 175.311 -0.611 RESID 43 (V): CA 60.600 60.600 62.329 -1.729 RESID 43 (V): CB 33.700 33.700 32.283 1.417 RESID 43 (V): H 9.140 9.140 8.609 0.531 RESID 44 (H): N 119.200 119.200 119.108 0.092 RESID 44 (H): HA 4.550 4.550 4.547 0.003 RESID 44 (H): C 173.400 173.400 174.787 -1.387 RESID 44 (H): CA 57.400 57.400 53.883 3.517 RESID 44 (H): CB 32.700 32.700 31.603 1.097 RESID 44 (H): H 7.720 7.720 7.720 0.000 RESID 45 (G): N 111.800 111.800 111.697 0.103 RESID 45 (G): C 174.600 174.600 173.902 0.698 RESID 45 (G): CA 42.100 42.100 44.904 -2.804 RESID 45 (G): H 7.680 7.680 8.742 -1.062 RESID 46 (E): N 121.400 121.400 119.315 2.085 RESID 46 (E): HA 4.190 4.190 4.259 -0.069 RESID 46 (E): C 175.200 175.200 175.906 -0.706 RESID 46 (E): CA 57.000 57.000 57.874 -0.875 RESID 46 (E): CB 30.400 30.400 30.160 0.240 RESID 46 (E): H 8.680 8.680 8.803 -0.123 RESID 47 (A): N 126.700 126.700 128.076 -1.376 RESID 47 (A): HA 4.800 4.800 4.536 0.264 RESID 47 (A): C 174.900 174.900 176.059 -1.159 RESID 47 (A): CA 51.000 51.000 51.056 -0.056 RESID 47 (A): CB 22.000 22.000 21.047 0.953 RESID 47 (A): H 9.430 9.430 8.211 1.219 RESID 48 (D): N 117.400 117.400 119.876 -2.476 RESID 48 (D): C 175.800 175.800 177.198 -1.398 RESID 48 (D): CA 53.800 53.800 54.550 -0.750 RESID 48 (D): CB 40.900 40.900 41.530 -0.630 RESID 48 (D): H 8.560 8.560 8.404 0.156 RESID 49 (R): N 121.500 121.500 122.029 -0.529 RESID 49 (R): HA 3.360 3.360 3.791 -0.431 RESID 49 (R): C 179.000 179.000 178.217 0.783 RESID 49 (R): CA 60.900 60.900 59.714 1.186 RESID 49 (R): H 9.310 9.310 8.645 0.665 RESID 50 (A): N 119.000 119.000 119.894 -0.894 RESID 50 (A): HA 4.070 4.070 4.061 0.009 RESID 50 (A): C 180.500 180.500 179.088 1.412 RESID 50 (A): CA 55.200 55.200 54.682 0.518 RESID 50 (A): CB 17.700 17.700 17.957 -0.257 RESID 50 (A): H 8.620 8.620 8.420 0.200 RESID 51 (A): N 121.700 121.700 121.869 -0.169 RESID 51 (A): HA 4.330 4.330 4.136 0.194 RESID 51 (A): C 182.300 182.300 179.680 2.620 RESID 51 (A): CA 54.600 54.600 54.760 -0.160 RESID 51 (A): CB 18.800 18.800 18.198 0.602 RESID 51 (A): H 8.340 8.340 7.347 0.993 RESID 52 (C): N 117.900 117.900 116.370 1.530 RESID 52 (C): HA 4.140 4.140 4.596 -0.456 RESID 52 (C): C 176.800 176.800 176.832 -0.032 RESID 52 (C): CA 64.500 64.500 61.063 3.437 RESID 52 (C): CB 27.100 27.100 26.867 0.233 RESID 52 (C): H 8.300 8.300 8.090 0.210 RESID 53 (L): N 120.600 120.600 121.732 -1.132 RESID 53 (L): HA 4.170 4.170 3.954 0.216 RESID 53 (L): C 179.900 179.900 179.431 0.469 RESID 53 (L): CA 58.100 58.100 57.810 0.290 RESID 53 (L): CB 40.500 40.500 41.568 -1.068 RESID 53 (L): H 8.780 8.780 8.276 0.504 RESID 54 (E): N 120.600 120.600 118.123 2.477 RESID 54 (E): HA 4.120 4.120 4.045 0.075 RESID 54 (E): C 178.300 178.300 178.278 0.022 RESID 54 (E): CA 59.300 59.300 58.641 0.659 RESID 54 (E): CB 29.400 29.400 29.308 0.092 RESID 54 (E): H 8.350 8.350 8.294 0.056 RESID 55 (Y): N 120.800 120.800 122.710 -1.910 RESID 55 (Y): HA 4.150 4.150 4.470 -0.320 RESID 55 (Y): CA 61.700 61.700 61.091 0.609 RESID 55 (Y): CB 37.600 37.600 38.278 -0.678 RESID 55 (Y): H 7.890 7.890 8.031 -0.141 RESID 56 (I): C 176.700 176.700 176.919 -0.219 RESID 56 (I): CB 38.200 38.200 37.827 0.373 RESID 57 (E): N 119.400 119.400 119.308 0.092 RESID 57 (E): HA 4.030 4.030 3.931 0.099 RESID 57 (E): C 177.700 177.700 177.980 -0.280 RESID 57 (E): CA 58.500 58.500 58.690 -0.190 RESID 57 (E): CB 28.900 28.900 30.016 -1.116 RESID 57 (E): H 8.290 8.290 7.708 0.582 RESID 58 (E): N 115.000 115.000 115.916 -0.916 RESID 58 (E): HA 3.880 3.880 4.198 -0.318 RESID 58 (E): C 177.600 177.600 177.456 0.144 RESID 58 (E): CA 57.700 57.700 57.778 -0.078 RESID 58 (E): CB 29.400 29.400 30.697 -1.297 RESID 58 (E): H 7.780 7.780 8.024 -0.244 RESID 59 (H): N 113.700 113.700 113.500 0.200 RESID 59 (H): CA 58.400 58.400 58.129 0.271 RESID 59 (H): CB 28.000 28.000 28.358 -0.358 RESID 59 (H): H 7.420 7.420 8.639 -1.219 RESID 63 (I): CB 38.600 38.600 37.895 0.705 RESID 68 (L): CA 55.700 55.700 55.144 0.556 RESID 68 (L): CB 42.100 42.100 41.427 0.673 RESID 69 (R): N 121.100 121.100 128.045 -6.945 RESID 69 (R): H 8.550 8.550 8.089 0.461 RESID 70 (D): C 176.000 176.000 175.423 0.577 RESID 70 (D): CA 55.600 55.600 53.366 2.234 RESID 70 (D): CB 41.000 41.000 42.632 -1.632 RESID 71 (K): N 121.200 121.200 121.846 -0.646 RESID 71 (K): HA 4.220 4.220 4.493 -0.273 RESID 71 (K): C 177.500 177.500 175.756 1.744 RESID 71 (K): CA 57.100 57.100 55.794 1.306 RESID 71 (K): CB 32.600 32.600 33.393 -0.793 RESID 71 (K): H 8.260 8.260 8.543 -0.283 RESID 72 (L): N 121.600 121.600 121.625 -0.025 RESID 72 (L): CA 55.300 55.300 54.627 0.673 RESID 72 (L): CB 42.100 42.100 42.775 -0.675 RESID 72 (L): H 8.330 8.330 7.501 0.829 RESID 73 (A): N 123.900 123.900 127.425 -3.525 RESID 73 (A): HA 4.410 4.410 4.575 -0.165 RESID 73 (A): C 177.900 177.900 178.166 -0.266 RESID 73 (A): CA 52.500 52.500 52.045 0.455 RESID 73 (A): CB 18.800 18.800 17.829 0.971 RESID 73 (A): H 8.250 8.250 8.351 -0.101 RESID 74 (T): N 112.000 112.000 114.483 -2.483 RESID 74 (T): HA 4.400 4.400 4.147 0.253 RESID 74 (T): C 175.200 175.200 175.699 -0.499 RESID 74 (T): CA 61.700 61.700 62.545 -0.845 RESID 74 (T): CB 69.700 69.700 69.359 0.341 RESID 74 (T): H 8.160 8.160 7.933 0.227 RESID 75 (G): N 110.600 110.600 111.050 -0.450 RESID 75 (G): C 174.100 174.100 173.914 0.186 RESID 75 (G): CA 45.400 45.400 45.596 -0.196 RESID 75 (G): H 8.540 8.540 8.269 0.271 RESID 76 (R): N 120.100 120.100 123.095 -2.995 RESID 76 (R): HA 4.370 4.370 4.537 -0.167 RESID 76 (R): C 176.600 176.600 176.104 0.496 RESID 76 (R): CA 56.000 56.000 55.532 0.468 RESID 76 (R): CB 30.400 30.400 30.527 -0.127 RESID 76 (R): H 8.340 8.340 8.899 -0.559 RESID 77 (G): N 109.400 109.400 109.962 -0.562 RESID 77 (G): C 173.800 173.800 173.931 -0.131 RESID 77 (G): CA 44.900 44.900 44.959 -0.059 RESID 77 (G): H 8.560 8.560 8.440 0.120 RESID 78 (F): N 119.200 119.200 118.475 0.725 RESID 78 (F): C 175.500 175.500 175.526 -0.026 RESID 78 (F): CA 57.800 57.800 55.994 1.806 RESID 78 (F): CB 39.300 39.300 39.472 -0.172 RESID 78 (F): H 8.270 8.270 7.659 0.611 RESID 79 (D): N 121.400 121.400 121.191 0.209 RESID 79 (D): HA 4.630 4.630 4.444 0.186 RESID 79 (D): C 175.000 175.000 176.639 -1.639 RESID 79 (D): CA 54.300 54.300 55.573 -1.273 RESID 79 (D): CB 40.700 40.700 41.602 -0.902 RESID 79 (D): H 8.540 8.540 8.756 -0.216 N HA C CA CB H RESID 3 (G): 1.860 ----- -0.847 -0.442 ----- 0.052 RESID 4 (S): -5.215 0.207 0.022 -0.263 0.219 0.253 RESID 5 (M): ----- 0.013 0.938 4.742 -0.385 ----- RESID 6 (S): 8.436 -0.072 0.863 0.301 -1.280 0.635 RESID 7 (I): -2.136 0.153 ----- -1.360 1.878 -0.265 RESID 8 (N): -4.010 ----- ----- -0.064 -1.159 0.498 RESID 13 (D): ----- 0.020 -0.512 -0.858 -1.306 ----- RESID 14 (N): 0.888 ----- -0.341 -0.461 -0.466 0.089 RESID 15 (G): 1.467 ----- -1.574 0.971 ----- -0.094 RESID 16 (S): -3.948 0.349 1.019 -1.758 2.233 -0.506 RESID 17 (F): 6.634 ----- ----- 0.603 4.941 2.034 RESID 18 (F): -3.088 0.665 4.227 -0.817 2.244 1.929 RESID 19 (V): -5.081 ----- 1.091 0.550 -2.292 -0.271 RESID 20 (L): -2.292 1.250 2.055 -1.652 ----- 0.332 RESID 21 (V): -11.074 1.018 0.118 -1.683 ----- 0.258 RESID 22 (N): -4.941 ----- 1.591 -3.596 ----- -1.582 RESID 23 (D): -5.745 0.226 -0.358 -0.493 -1.293 0.047 RESID 24 (E): -0.444 0.297 -1.078 -1.564 -0.310 -0.906 RESID 25 (E): -0.783 -0.119 0.805 0.223 -0.988 -0.075 RESID 26 (Q): -1.732 -0.292 ----- -1.108 -1.433 -0.251 RESID 27 (H): ----- 0.400 0.099 -0.767 ----- ----- RESID 28 (S): -3.836 ----- 1.091 0.516 ----- -0.495 RESID 29 (L): 7.590 0.815 ----- 1.371 ----- 0.576 RESID 31 (P): ----- 0.706 -0.346 -0.603 0.375 ----- RESID 32 (A): -6.257 0.559 0.027 -0.185 -0.789 -0.311 RESID 33 (F): -5.398 0.179 -0.227 -1.532 -2.083 -0.801 RESID 34 (A): 3.132 0.332 1.592 -1.315 0.117 -0.307 RESID 35 (D): 4.326 -0.200 0.540 1.411 -1.502 0.560 RESID 36 (V): -1.251 ----- ----- 1.747 -0.687 0.312 RESID 37 (P): ----- -0.379 -0.733 -0.253 -1.168 ----- RESID 38 (A): 0.691 0.121 0.799 -0.020 -1.034 0.230 RESID 39 (G): 1.607 ----- 0.311 -0.421 ----- 0.685 RESID 40 (W): -2.205 ----- -0.924 0.310 2.644 0.578 RESID 41 (R): -5.224 ----- -0.423 -0.677 0.297 0.328 RESID 42 (V): -2.298 0.150 3.038 0.784 0.484 0.279 RESID 43 (V): -8.596 0.822 -0.611 -1.729 1.417 0.531 RESID 44 (H): 0.092 0.003 -1.387 3.517 1.097 0.000 RESID 45 (G): 0.103 ----- 0.698 -2.804 ----- -1.062 RESID 46 (E): 2.085 -0.069 -0.706 -0.875 0.240 -0.123 RESID 47 (A): -1.376 0.264 -1.159 -0.056 0.953 1.219 RESID 48 (D): -2.476 ----- -1.398 -0.750 -0.630 0.156 RESID 49 (R): -0.529 -0.431 0.783 1.186 ----- 0.665 RESID 50 (A): -0.894 0.009 1.412 0.518 -0.257 0.200 RESID 51 (A): -0.169 0.194 2.620 -0.160 0.602 0.993 RESID 52 (C): 1.530 -0.456 -0.032 3.437 0.233 0.210 RESID 53 (L): -1.132 0.216 0.469 0.290 -1.068 0.504 RESID 54 (E): 2.477 0.075 0.022 0.659 0.092 0.056 RESID 55 (Y): -1.910 -0.320 ----- 0.609 -0.678 -0.141 RESID 56 (I): ----- ----- -0.219 ----- 0.373 ----- RESID 57 (E): 0.092 0.099 -0.280 -0.190 -1.116 0.582 RESID 58 (E): -0.916 -0.318 0.144 -0.078 -1.297 -0.244 RESID 59 (H): 0.200 ----- ----- 0.271 -0.358 -1.219 RESID 63 (I): ----- ----- ----- ----- 0.705 ----- RESID 68 (L): ----- ----- ----- 0.556 0.673 ----- RESID 69 (R): -6.945 ----- ----- ----- ----- 0.461 RESID 70 (D): ----- ----- 0.577 2.234 -1.632 ----- RESID 71 (K): -0.646 -0.273 1.744 1.306 -0.793 -0.283 RESID 72 (L): -0.025 ----- ----- 0.673 -0.675 0.829 RESID 73 (A): -3.525 -0.165 -0.266 0.455 0.971 -0.101 RESID 74 (T): -2.483 0.253 -0.499 -0.845 0.341 0.227 RESID 75 (G): -0.450 ----- 0.186 -0.196 ----- 0.271 RESID 76 (R): -2.995 -0.167 0.496 0.468 -0.127 -0.559 RESID 77 (G): -0.562 ----- -0.131 -0.059 ----- 0.120 RESID 78 (F): 0.725 ----- -0.026 1.806 -0.172 0.611 RESID 79 (D): 0.209 0.186 -1.639 -1.273 -0.902 -0.216 DATA CS_STAT_INFO N RMS: 3.779 ppm Count: 56 Average Difference: 1.222 +/- 3.608 ppm DATA CS_STAT_INFO HA RMS: 0.547 ppm Count: 51 Average Difference: -0.201 +/- 0.514 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 53 Average Difference: -0.258 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.790 ppm Count: 63 Average Difference: 0.134 +/- 1.800 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 52 Average Difference: 0.095 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 56 Average Difference: -0.134 +/- 0.645 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 53.500 53.500 62.146 -8.646 RESID 2 (P): CB 32.200 32.200 32.838 -0.638 RESID 3 (G): N 109.800 109.800 111.769 -1.969 RESID 3 (G): C 174.100 174.100 173.940 0.160 RESID 3 (G): CA 45.100 45.100 44.465 0.635 RESID 3 (G): H 8.800 8.800 8.599 0.201 RESID 4 (S): N 115.200 115.200 117.920 -2.720 RESID 4 (S): HA 4.510 4.510 4.562 -0.052 RESID 4 (S): C 174.400 174.400 174.916 -0.516 RESID 4 (S): CA 58.200 58.200 57.530 0.670 RESID 4 (S): CB 63.500 63.500 64.099 -0.599 RESID 4 (S): H 8.280 8.280 7.713 0.567 RESID 5 (M): HA 4.200 4.200 4.382 -0.182 RESID 5 (M): C 175.800 175.800 174.910 0.890 RESID 5 (M): CA 61.900 61.900 56.925 4.974 RESID 5 (M): CB 32.900 32.900 33.365 -0.465 RESID 6 (S): N 119.700 119.700 112.717 6.983 RESID 6 (S): HA 4.550 4.550 4.683 -0.133 RESID 6 (S): C 174.100 174.100 174.086 0.014 RESID 6 (S): CA 57.700 57.700 57.623 0.077 RESID 6 (S): CB 63.500 63.500 65.161 -1.661 RESID 6 (S): H 8.530 8.530 7.737 0.793 RESID 7 (I): N 122.400 122.400 124.514 -2.114 RESID 7 (I): HA 4.240 4.240 4.112 0.128 RESID 7 (I): CA 60.500 60.500 62.626 -2.126 RESID 7 (I): CB 38.800 38.800 38.605 0.195 RESID 7 (I): H 8.360 8.360 8.921 -0.561 RESID 8 (N): N 123.600 123.600 115.434 8.166 RESID 8 (N): CA 51.000 51.000 53.295 -2.295 RESID 8 (N): CB 38.800 38.800 38.584 0.216 RESID 8 (N): H 8.700 8.700 8.098 0.602 RESID 13 (D): HA 4.620 4.620 4.444 0.176 RESID 13 (D): C 176.800 176.800 177.586 -0.786 RESID 13 (D): CA 55.700 55.700 56.804 -1.104 RESID 13 (D): CB 40.900 40.900 41.106 -0.206 RESID 14 (N): N 117.700 117.700 117.000 0.700 RESID 14 (N): C 175.600 175.600 175.202 0.398 RESID 14 (N): CA 53.300 53.300 53.105 0.195 RESID 14 (N): CB 39.100 39.100 39.938 -0.838 RESID 14 (N): H 8.720 8.720 8.019 0.701 RESID 15 (G): N 107.500 107.500 107.654 -0.154 RESID 15 (G): C 172.600 172.600 173.714 -1.114 RESID 15 (G): CA 45.100 45.100 44.922 0.178 RESID 15 (G): H 8.160 8.160 8.002 0.158 RESID 16 (S): N 114.000 114.000 116.325 -2.325 RESID 16 (S): HA 4.710 4.710 4.271 0.439 RESID 16 (S): C 174.100 174.100 173.007 1.093 RESID 16 (S): CA 57.300 57.300 59.603 -2.303 RESID 16 (S): CB 64.200 64.200 62.735 1.465 RESID 16 (S): H 7.780 7.780 7.690 0.090 RESID 17 (F): N 123.000 123.000 124.262 -1.262 RESID 17 (F): CA 57.700 57.700 58.074 -0.374 RESID 17 (F): CB 46.000 46.000 41.648 4.353 RESID 17 (F): H 9.570 9.570 8.014 1.556 RESID 18 (F): N 114.900 114.900 120.602 -5.702 RESID 18 (F): HA 5.760 5.760 4.980 0.780 RESID 18 (F): C 177.000 177.000 173.220 3.780 RESID 18 (F): CA 55.400 55.400 57.159 -1.759 RESID 18 (F): CB 44.200 44.200 43.092 1.108 RESID 18 (F): H 9.680 9.680 8.301 1.379 RESID 19 (V): N 117.000 117.000 121.722 -4.722 RESID 19 (V): C 175.000 175.000 173.042 1.958 RESID 19 (V): CA 62.400 62.400 61.513 0.887 RESID 19 (V): CB 33.000 33.000 36.518 -3.518 RESID 19 (V): H 8.720 8.720 9.150 -0.430 RESID 20 (L): N 126.400 126.400 128.885 -2.485 RESID 20 (L): HA 5.870 5.870 4.762 1.108 RESID 20 (L): C 176.800 176.800 174.705 2.095 RESID 20 (L): CA 52.000 52.000 53.691 -1.691 RESID 20 (L): H 9.490 9.490 8.666 0.824 RESID 21 (V): N 114.200 114.200 128.248 -14.048 RESID 21 (V): HA 5.740 5.740 5.014 0.726 RESID 21 (V): C 174.600 174.600 175.013 -0.413 RESID 21 (V): CA 59.100 59.100 60.861 -1.761 RESID 21 (V): H 9.210 9.210 9.164 0.046 RESID 22 (N): N 121.000 121.000 125.834 -4.834 RESID 22 (N): C 177.500 177.500 175.767 1.733 RESID 22 (N): CA 49.600 49.600 52.409 -2.809 RESID 22 (N): H 7.390 7.390 8.889 -1.499 RESID 23 (D): N 117.600 117.600 122.138 -4.538 RESID 23 (D): HA 4.500 4.500 4.451 0.049 RESID 23 (D): C 176.500 176.500 176.998 -0.498 RESID 23 (D): CA 56.100 56.100 56.633 -0.533 RESID 23 (D): CB 39.700 39.700 41.222 -1.522 RESID 23 (D): H 8.380 8.380 8.915 -0.535 RESID 24 (E): N 117.900 117.900 118.206 -0.306 RESID 24 (E): HA 4.440 4.440 4.311 0.129 RESID 24 (E): C 175.100 175.100 176.108 -1.008 RESID 24 (E): CA 55.400 55.400 56.727 -1.327 RESID 24 (E): CB 29.100 29.100 29.207 -0.107 RESID 24 (E): H 7.300 7.300 8.282 -0.982 RESID 25 (E): N 113.000 113.000 112.948 0.052 RESID 25 (E): HA 3.830 3.830 3.925 -0.095 RESID 25 (E): C 175.900 175.900 175.107 0.793 RESID 25 (E): CA 57.700 57.700 57.762 -0.062 RESID 25 (E): CB 26.500 26.500 27.799 -1.300 RESID 25 (E): H 8.120 8.120 7.814 0.306 RESID 26 (Q): N 117.100 117.100 116.337 0.763 RESID 26 (Q): HA 4.370 4.370 4.548 -0.178 RESID 26 (Q): CA 54.600 54.600 56.114 -1.514 RESID 26 (Q): CB 29.400 29.400 29.970 -0.570 RESID 26 (Q): H 7.770 7.770 8.027 -0.257 RESID 27 (H): HA 6.120 6.120 5.857 0.263 RESID 27 (H): C 174.100 174.100 174.089 0.011 RESID 27 (H): CA 53.900 53.900 54.556 -0.656 RESID 28 (S): N 111.900 111.900 117.005 -5.105 RESID 28 (S): C 173.200 173.200 172.350 0.850 RESID 28 (S): CA 57.700 57.700 57.223 0.477 RESID 28 (S): H 8.830 8.830 8.937 -0.107 RESID 29 (L): N 126.000 126.000 122.570 3.430 RESID 29 (L): HA 5.310 5.310 4.716 0.594 RESID 29 (L): CA 55.200 55.200 55.260 -0.059 RESID 29 (L): H 8.840 8.840 8.450 0.390 RESID 31 (P): HA 5.070 5.070 4.445 0.625 RESID 31 (P): C 176.300 176.300 176.462 -0.162 RESID 31 (P): CA 62.000 62.000 62.894 -0.894 RESID 31 (P): CB 32.000 32.000 30.737 1.263 RESID 32 (A): N 121.500 121.500 126.646 -5.146 RESID 32 (A): HA 3.860 3.860 3.435 0.425 RESID 32 (A): C 177.600 177.600 177.905 -0.305 RESID 32 (A): CA 53.500 53.500 53.461 0.039 RESID 32 (A): CB 17.600 17.600 18.227 -0.627 RESID 32 (A): H 7.940 7.940 7.791 0.149 RESID 33 (F): N 111.800 111.800 117.565 -5.765 RESID 33 (F): HA 4.540 4.540 4.396 0.144 RESID 33 (F): C 174.700 174.700 175.188 -0.488 RESID 33 (F): CA 56.400 56.400 57.920 -1.520 RESID 33 (F): CB 37.500 37.500 39.609 -2.109 RESID 33 (F): H 6.970 6.970 7.903 -0.933 RESID 34 (A): N 125.700 125.700 122.132 3.568 RESID 34 (A): HA 4.630 4.630 4.385 0.245 RESID 34 (A): C 177.700 177.700 176.171 1.529 RESID 34 (A): CA 50.300 50.300 51.393 -1.093 RESID 34 (A): CB 20.200 20.200 20.049 0.151 RESID 34 (A): H 7.080 7.080 7.354 -0.274 RESID 35 (D): N 124.700 124.700 119.567 5.133 RESID 35 (D): HA 4.500 4.500 4.651 -0.151 RESID 35 (D): C 176.400 176.400 175.567 0.833 RESID 35 (D): CA 55.000 55.000 54.434 0.566 RESID 35 (D): CB 40.100 40.100 41.471 -1.371 RESID 35 (D): H 8.960 8.960 8.353 0.607 RESID 36 (V): N 125.800 125.800 124.167 1.633 RESID 36 (V): CA 61.300 61.300 59.277 2.023 RESID 36 (V): CB 32.100 32.100 33.154 -1.054 RESID 36 (V): H 8.700 8.700 8.373 0.327 RESID 37 (P): HA 4.270 4.270 4.682 -0.412 RESID 37 (P): C 175.600 175.600 175.952 -0.352 RESID 37 (P): CA 62.100 62.100 62.417 -0.317 RESID 37 (P): CB 31.400 31.400 32.731 -1.331 RESID 38 (A): N 122.800 122.800 120.830 1.970 RESID 38 (A): HA 4.230 4.230 4.101 0.129 RESID 38 (A): C 179.100 179.100 177.810 1.290 RESID 38 (A): CA 53.200 53.200 52.441 0.759 RESID 38 (A): CB 18.100 18.100 18.945 -0.845 RESID 38 (A): H 8.380 8.380 8.202 0.178 RESID 39 (G): N 110.000 110.000 108.244 1.756 RESID 39 (G): C 173.800 173.800 173.189 0.611 RESID 39 (G): CA 44.600 44.600 44.386 0.214 RESID 39 (G): H 8.880 8.880 8.479 0.401 RESID 40 (W): N 120.300 120.300 117.700 2.600 RESID 40 (W): C 174.800 174.800 173.897 0.903 RESID 40 (W): CA 56.100 56.100 54.790 1.310 RESID 40 (W): CB 31.600 31.600 31.551 0.049 RESID 40 (W): H 7.810 7.810 6.841 0.969 RESID 41 (R): N 117.800 117.800 120.362 -2.562 RESID 41 (R): C 174.700 174.700 174.268 0.432 RESID 41 (R): CA 54.000 54.000 56.086 -2.086 RESID 41 (R): CB 32.900 32.900 34.957 -2.057 RESID 41 (R): H 9.260 9.260 9.080 0.180 RESID 42 (V): N 122.400 122.400 126.939 -4.539 RESID 42 (V): HA 4.090 4.090 4.480 -0.390 RESID 42 (V): C 177.900 177.900 175.532 2.368 RESID 42 (V): CA 63.300 63.300 62.268 1.032 RESID 42 (V): CB 32.200 32.200 33.248 -1.048 RESID 42 (V): H 8.790 8.790 8.893 -0.103 RESID 43 (V): N 119.100 119.100 130.217 -11.117 RESID 43 (V): HA 4.790 4.790 4.156 0.634 RESID 43 (V): C 174.700 174.700 175.491 -0.791 RESID 43 (V): CA 60.600 60.600 63.945 -3.345 RESID 43 (V): CB 33.700 33.700 32.790 0.910 RESID 43 (V): H 9.140 9.140 9.031 0.109 RESID 44 (H): N 119.200 119.200 116.246 2.954 RESID 44 (H): HA 4.550 4.550 4.729 -0.179 RESID 44 (H): C 173.400 173.400 174.272 -0.872 RESID 44 (H): CA 57.400 57.400 55.607 1.793 RESID 44 (H): CB 32.700 32.700 33.166 -0.466 RESID 44 (H): H 7.720 7.720 7.716 0.004 RESID 45 (G): N 111.800 111.800 112.306 -0.506 RESID 45 (G): C 174.600 174.600 174.134 0.466 RESID 45 (G): CA 42.100 42.100 45.111 -3.011 RESID 45 (G): H 7.680 7.680 8.641 -0.961 RESID 46 (E): N 121.400 121.400 120.691 0.709 RESID 46 (E): HA 4.190 4.190 3.833 0.357 RESID 46 (E): C 175.200 175.200 176.070 -0.870 RESID 46 (E): CA 57.000 57.000 57.797 -0.797 RESID 46 (E): CB 30.400 30.400 29.090 1.310 RESID 46 (E): H 8.680 8.680 8.622 0.058 RESID 47 (A): N 126.700 126.700 129.478 -2.778 RESID 47 (A): HA 4.800 4.800 4.225 0.575 RESID 47 (A): C 174.900 174.900 175.735 -0.835 RESID 47 (A): CA 51.000 51.000 50.431 0.569 RESID 47 (A): CB 22.000 22.000 20.540 1.460 RESID 47 (A): H 9.430 9.430 7.777 1.653 RESID 48 (D): N 117.400 117.400 119.560 -2.160 RESID 48 (D): C 175.800 175.800 177.641 -1.841 RESID 48 (D): CA 53.800 53.800 54.960 -1.160 RESID 48 (D): CB 40.900 40.900 41.591 -0.691 RESID 48 (D): H 8.560 8.560 8.144 0.416 RESID 49 (R): N 121.500 121.500 122.350 -0.850 RESID 49 (R): HA 3.360 3.360 3.937 -0.577 RESID 49 (R): C 179.000 179.000 178.115 0.885 RESID 49 (R): CA 60.900 60.900 59.587 1.313 RESID 49 (R): H 9.310 9.310 8.724 0.586 RESID 50 (A): N 119.000 119.000 119.958 -0.958 RESID 50 (A): HA 4.070 4.070 4.122 -0.052 RESID 50 (A): C 180.500 180.500 179.002 1.498 RESID 50 (A): CA 55.200 55.200 54.846 0.354 RESID 50 (A): CB 17.700 17.700 18.077 -0.377 RESID 50 (A): H 8.620 8.620 8.475 0.145 RESID 51 (A): N 121.700 121.700 121.748 -0.048 RESID 51 (A): HA 4.330 4.330 4.179 0.151 RESID 51 (A): C 182.300 182.300 180.202 2.098 RESID 51 (A): CA 54.600 54.600 55.079 -0.479 RESID 51 (A): CB 18.800 18.800 18.184 0.616 RESID 51 (A): H 8.340 8.340 7.804 0.536 RESID 52 (C): N 117.900 117.900 116.942 0.958 RESID 52 (C): HA 4.140 4.140 4.602 -0.462 RESID 52 (C): C 176.800 176.800 177.354 -0.554 RESID 52 (C): CA 64.500 64.500 64.109 0.391 RESID 52 (C): CB 27.100 27.100 27.701 -0.601 RESID 52 (C): H 8.300 8.300 8.328 -0.028 RESID 53 (L): N 120.600 120.600 121.489 -0.889 RESID 53 (L): HA 4.170 4.170 3.945 0.225 RESID 53 (L): C 179.900 179.900 179.057 0.843 RESID 53 (L): CA 58.100 58.100 58.288 -0.188 RESID 53 (L): CB 40.500 40.500 41.890 -1.390 RESID 53 (L): H 8.780 8.780 8.460 0.320 RESID 54 (E): N 120.600 120.600 118.040 2.560 RESID 54 (E): HA 4.120 4.120 3.956 0.164 RESID 54 (E): C 178.300 178.300 178.524 -0.224 RESID 54 (E): CA 59.300 59.300 58.974 0.326 RESID 54 (E): CB 29.400 29.400 28.971 0.429 RESID 54 (E): H 8.350 8.350 8.579 -0.229 RESID 55 (Y): N 120.800 120.800 122.269 -1.469 RESID 55 (Y): HA 4.150 4.150 4.125 0.025 RESID 55 (Y): CA 61.700 61.700 61.000 0.700 RESID 55 (Y): CB 37.600 37.600 38.008 -0.409 RESID 55 (Y): H 7.890 7.890 7.905 -0.015 RESID 56 (I): C 176.700 176.700 177.170 -0.470 RESID 56 (I): CB 38.200 38.200 37.619 0.581 RESID 57 (E): N 119.400 119.400 119.388 0.012 RESID 57 (E): HA 4.030 4.030 4.012 0.018 RESID 57 (E): C 177.700 177.700 178.633 -0.933 RESID 57 (E): CA 58.500 58.500 58.899 -0.399 RESID 57 (E): CB 28.900 28.900 29.423 -0.523 RESID 57 (E): H 8.290 8.290 8.009 0.281 RESID 58 (E): N 115.000 115.000 116.450 -1.450 RESID 58 (E): HA 3.880 3.880 4.399 -0.519 RESID 58 (E): C 177.600 177.600 177.019 0.581 RESID 58 (E): CA 57.700 57.700 57.579 0.121 RESID 58 (E): CB 29.400 29.400 30.235 -0.835 RESID 58 (E): H 7.780 7.780 8.018 -0.238 RESID 59 (H): N 113.700 113.700 113.422 0.278 RESID 59 (H): CA 58.400 58.400 57.651 0.749 RESID 59 (H): CB 28.000 28.000 28.991 -0.992 RESID 59 (H): H 7.420 7.420 7.997 -0.577 RESID 63 (I): CB 38.600 38.600 38.413 0.187 RESID 68 (L): CA 55.700 55.700 55.236 0.464 RESID 68 (L): CB 42.100 42.100 42.608 -0.508 RESID 69 (R): N 121.100 121.100 116.895 4.205 RESID 69 (R): H 8.550 8.550 7.703 0.847 RESID 70 (D): C 176.000 176.000 176.500 -0.500 RESID 70 (D): CA 55.600 55.600 52.669 2.932 RESID 70 (D): CB 41.000 41.000 42.910 -1.910 RESID 71 (K): N 121.200 121.200 116.764 4.436 RESID 71 (K): HA 4.220 4.220 4.132 0.088 RESID 71 (K): C 177.500 177.500 177.748 -0.248 RESID 71 (K): CA 57.100 57.100 58.395 -1.295 RESID 71 (K): CB 32.600 32.600 32.368 0.232 RESID 71 (K): H 8.260 8.260 8.516 -0.256 RESID 72 (L): N 121.600 121.600 117.877 3.723 RESID 72 (L): CA 55.300 55.300 55.916 -0.616 RESID 72 (L): CB 42.100 42.100 42.835 -0.735 RESID 72 (L): H 8.330 8.330 8.193 0.137 RESID 73 (A): N 123.900 123.900 121.063 2.837 RESID 73 (A): HA 4.410 4.410 4.643 -0.233 RESID 73 (A): C 177.900 177.900 177.213 0.687 RESID 73 (A): CA 52.500 52.500 51.133 1.367 RESID 73 (A): CB 18.800 18.800 17.754 1.046 RESID 73 (A): H 8.250 8.250 7.873 0.377 RESID 74 (T): N 112.000 112.000 114.616 -2.616 RESID 74 (T): HA 4.400 4.400 4.184 0.216 RESID 74 (T): C 175.200 175.200 176.301 -1.101 RESID 74 (T): CA 61.700 61.700 63.204 -1.504 RESID 74 (T): CB 69.700 69.700 69.481 0.219 RESID 74 (T): H 8.160 8.160 7.609 0.551 RESID 75 (G): N 110.600 110.600 111.736 -1.136 RESID 75 (G): C 174.100 174.100 174.139 -0.039 RESID 75 (G): CA 45.400 45.400 45.358 0.042 RESID 75 (G): H 8.540 8.540 8.498 0.042 RESID 76 (R): N 120.100 120.100 123.125 -3.025 RESID 76 (R): HA 4.370 4.370 4.128 0.242 RESID 76 (R): C 176.600 176.600 176.367 0.233 RESID 76 (R): CA 56.000 56.000 56.082 -0.082 RESID 76 (R): CB 30.400 30.400 28.594 1.806 RESID 76 (R): H 8.340 8.340 8.444 -0.104 RESID 77 (G): N 109.400 109.400 112.622 -3.222 RESID 77 (G): C 173.800 173.800 173.020 0.780 RESID 77 (G): CA 44.900 44.900 44.772 0.128 RESID 77 (G): H 8.560 8.560 8.088 0.472 RESID 78 (F): N 119.200 119.200 115.213 3.987 RESID 78 (F): C 175.500 175.500 174.601 0.899 RESID 78 (F): CA 57.800 57.800 56.716 1.084 RESID 78 (F): CB 39.300 39.300 40.437 -1.137 RESID 78 (F): H 8.270 8.270 7.725 0.545 RESID 79 (D): N 121.400 121.400 121.012 0.388 RESID 79 (D): HA 4.630 4.630 4.523 0.107 RESID 79 (D): C 175.000 175.000 176.107 -1.107 RESID 79 (D): CA 54.300 54.300 55.027 -0.727 RESID 79 (D): CB 40.700 40.700 41.238 -0.538 RESID 79 (D): H 8.540 8.540 8.870 -0.330 N HA C CA CB H RESID 3 (G): -1.969 ----- 0.160 0.635 ----- 0.201 RESID 4 (S): -2.720 -0.052 -0.516 0.670 -0.599 0.567 RESID 5 (M): ----- -0.182 0.890 4.974 -0.465 ----- RESID 6 (S): 6.983 -0.133 0.014 0.077 -1.661 0.793 RESID 7 (I): -2.114 0.128 ----- -2.126 0.195 -0.561 RESID 8 (N): 8.166 ----- ----- -2.295 0.216 0.602 RESID 13 (D): ----- 0.176 -0.786 -1.104 -0.206 ----- RESID 14 (N): 0.700 ----- 0.398 0.195 -0.838 0.701 RESID 15 (G): -0.154 ----- -1.114 0.178 ----- 0.158 RESID 16 (S): -2.325 0.439 1.093 -2.303 1.465 0.090 RESID 17 (F): -1.262 ----- ----- -0.374 4.353 1.556 RESID 18 (F): -5.702 0.780 3.780 -1.759 1.108 1.379 RESID 19 (V): -4.722 ----- 1.958 0.887 -3.518 -0.430 RESID 20 (L): -2.485 1.108 2.095 -1.691 ----- 0.824 RESID 21 (V): -14.048 0.726 -0.413 -1.761 ----- 0.046 RESID 22 (N): -4.834 ----- 1.733 -2.809 ----- -1.499 RESID 23 (D): -4.538 0.049 -0.498 -0.533 -1.522 -0.535 RESID 24 (E): -0.306 0.129 -1.008 -1.327 -0.107 -0.982 RESID 25 (E): 0.052 -0.095 0.793 -0.062 -1.300 0.306 RESID 26 (Q): 0.763 -0.178 ----- -1.514 -0.570 -0.257 RESID 27 (H): ----- 0.263 0.011 -0.656 ----- ----- RESID 28 (S): -5.105 ----- 0.850 0.477 ----- -0.107 RESID 29 (L): 3.430 0.594 ----- -0.059 ----- 0.390 RESID 31 (P): ----- 0.625 -0.162 -0.894 1.263 ----- RESID 32 (A): -5.146 0.425 -0.305 0.039 -0.627 0.149 RESID 33 (F): -5.765 0.144 -0.488 -1.520 -2.109 -0.933 RESID 34 (A): 3.568 0.245 1.529 -1.093 0.151 -0.274 RESID 35 (D): 5.133 -0.151 0.833 0.566 -1.371 0.607 RESID 36 (V): 1.633 ----- ----- 2.023 -1.054 0.327 RESID 37 (P): ----- -0.412 -0.352 -0.317 -1.331 ----- RESID 38 (A): 1.970 0.129 1.290 0.759 -0.845 0.178 RESID 39 (G): 1.756 ----- 0.611 0.214 ----- 0.401 RESID 40 (W): 2.600 ----- 0.903 1.310 0.049 0.969 RESID 41 (R): -2.562 ----- 0.432 -2.086 -2.057 0.180 RESID 42 (V): -4.539 -0.390 2.368 1.032 -1.048 -0.103 RESID 43 (V): -11.117 0.634 -0.791 -3.345 0.910 0.109 RESID 44 (H): 2.954 -0.179 -0.872 1.793 -0.466 0.004 RESID 45 (G): -0.506 ----- 0.466 -3.011 ----- -0.961 RESID 46 (E): 0.709 0.357 -0.870 -0.797 1.310 0.058 RESID 47 (A): -2.778 0.575 -0.835 0.569 1.460 1.653 RESID 48 (D): -2.160 ----- -1.841 -1.160 -0.691 0.416 RESID 49 (R): -0.850 -0.577 0.885 1.313 ----- 0.586 RESID 50 (A): -0.958 -0.052 1.498 0.354 -0.377 0.145 RESID 51 (A): -0.048 0.151 2.098 -0.479 0.616 0.536 RESID 52 (C): 0.958 -0.462 -0.554 0.391 -0.601 -0.028 RESID 53 (L): -0.889 0.225 0.843 -0.188 -1.390 0.320 RESID 54 (E): 2.560 0.164 -0.224 0.326 0.429 -0.229 RESID 55 (Y): -1.469 0.025 ----- 0.700 -0.409 -0.015 RESID 56 (I): ----- ----- -0.470 ----- 0.581 ----- RESID 57 (E): 0.012 0.018 -0.933 -0.399 -0.523 0.281 RESID 58 (E): -1.450 -0.519 0.581 0.121 -0.835 -0.238 RESID 59 (H): 0.278 ----- ----- 0.749 -0.992 -0.577 RESID 63 (I): ----- ----- ----- ----- 0.187 ----- RESID 68 (L): ----- ----- ----- 0.464 -0.508 ----- RESID 69 (R): 4.205 ----- ----- ----- ----- 0.847 RESID 70 (D): ----- ----- -0.500 2.932 -1.910 ----- RESID 71 (K): 4.436 0.088 -0.248 -1.295 0.232 -0.256 RESID 72 (L): 3.723 ----- ----- -0.616 -0.735 0.137 RESID 73 (A): 2.837 -0.233 0.687 1.367 1.046 0.377 RESID 74 (T): -2.616 0.216 -1.101 -1.504 0.219 0.551 RESID 75 (G): -1.136 ----- -0.039 0.042 ----- 0.042 RESID 76 (R): -3.025 0.242 0.233 -0.082 1.806 -0.104 RESID 77 (G): -3.222 ----- 0.780 0.128 ----- 0.472 RESID 78 (F): 3.987 ----- 0.899 1.084 -1.137 0.545 RESID 79 (D): 0.388 0.107 -1.107 -0.727 -0.538 -0.330 DATA CS_STAT_INFO N RMS: 3.974 ppm Count: 56 Average Difference: 0.691 +/- 3.949 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 51 Average Difference: -0.061 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 53 Average Difference: -0.277 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.792 ppm Count: 63 Average Difference: 0.352 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 52 Average Difference: 0.296 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 56 Average Difference: -0.162 +/- 0.593 ppm