For BMRB entry 17719: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 124.665 -2.865 RESID 21 (E): HA 4.390 4.390 4.729 -0.339 RESID 21 (E): C 176.100 176.100 175.137 0.963 RESID 21 (E): CA 56.200 56.200 56.234 -0.034 RESID 21 (E): CB 30.300 30.300 30.111 0.189 RESID 21 (E): H 8.860 8.860 8.659 0.201 RESID 22 (A): N 126.000 126.000 125.346 0.654 RESID 22 (A): HA 4.270 4.270 4.474 -0.204 RESID 22 (A): C 177.700 177.700 176.292 1.408 RESID 22 (A): CA 52.600 52.600 51.691 0.909 RESID 22 (A): CB 19.100 19.100 21.203 -2.103 RESID 22 (A): H 8.550 8.550 7.978 0.572 RESID 23 (A): N 123.600 123.600 122.975 0.625 RESID 23 (A): HA 4.310 4.310 4.347 -0.037 RESID 23 (A): C 177.900 177.900 177.781 0.119 RESID 23 (A): CA 52.600 52.600 53.540 -0.940 RESID 23 (A): CB 19.100 19.100 19.182 -0.082 RESID 23 (A): H 8.400 8.400 8.435 -0.035 RESID 24 (S): N 115.100 115.100 115.846 -0.746 RESID 24 (S): HA 4.440 4.440 4.626 -0.186 RESID 24 (S): C 174.500 174.500 173.151 1.349 RESID 24 (S): CA 58.200 58.200 57.421 0.779 RESID 24 (S): CB 63.800 63.800 63.206 0.594 RESID 24 (S): H 8.300 8.300 8.086 0.214 RESID 25 (L): N 124.200 124.200 127.160 -2.960 RESID 25 (L): HA 4.430 4.430 4.334 0.096 RESID 25 (L): C 177.300 177.300 176.720 0.580 RESID 25 (L): CA 55.100 55.100 54.842 0.258 RESID 25 (L): CB 42.400 42.400 40.350 2.050 RESID 25 (L): H 8.320 8.320 8.610 -0.290 RESID 26 (S): N 118.100 118.100 121.930 -3.830 RESID 26 (S): HA 4.780 4.780 4.769 0.011 RESID 26 (S): C 172.500 172.500 172.329 0.171 RESID 26 (S): CA 56.400 56.400 56.237 0.163 RESID 26 (S): CB 63.300 63.300 64.088 -0.788 RESID 26 (S): H 8.330 8.330 8.303 0.027 RESID 27 (P): HA 4.470 4.470 4.561 -0.091 RESID 27 (P): C 176.600 176.600 175.790 0.810 RESID 27 (P): CA 63.000 63.000 62.405 0.595 RESID 27 (P): CB 32.400 32.400 31.535 0.865 RESID 28 (K): N 122.600 122.600 123.919 -1.319 RESID 28 (K): HA 4.220 4.220 4.602 -0.382 RESID 28 (K): C 175.600 175.600 175.483 0.117 RESID 28 (K): CA 56.500 56.500 54.810 1.690 RESID 28 (K): CB 33.100 33.100 34.437 -1.337 RESID 28 (K): H 8.410 8.410 8.114 0.296 RESID 29 (K): N 123.700 123.700 121.676 2.024 RESID 29 (K): HA 4.320 4.320 4.643 -0.323 RESID 29 (K): C 175.800 175.800 175.524 0.276 RESID 29 (K): CA 55.300 55.300 55.447 -0.147 RESID 29 (K): CB 33.900 33.900 34.258 -0.358 RESID 29 (K): H 8.290 8.290 8.518 -0.228 RESID 30 (V): N 122.800 122.800 122.798 0.002 RESID 30 (V): HA 3.830 3.830 3.979 -0.149 RESID 30 (V): C 174.400 174.400 176.038 -1.638 RESID 30 (V): CA 62.200 62.200 60.984 1.216 RESID 30 (V): CB 33.400 33.400 33.111 0.289 RESID 30 (V): H 8.010 8.010 8.376 -0.366 RESID 31 (D): N 126.200 126.200 122.459 3.741 RESID 31 (D): HA 4.820 4.820 4.505 0.315 RESID 31 (D): C 176.800 176.800 175.419 1.381 RESID 31 (D): CA 52.200 52.200 54.892 -2.692 RESID 31 (D): CB 41.000 41.000 39.740 1.260 RESID 31 (D): H 8.580 8.580 8.401 0.179 RESID 32 (C): N 121.600 121.600 124.350 -2.750 RESID 32 (C): HA 5.050 5.050 4.739 0.311 RESID 32 (C): C 176.800 176.800 175.873 0.927 RESID 32 (C): CA 53.400 53.400 57.741 -4.341 RESID 32 (C): CB 33.400 33.400 28.349 5.051 RESID 32 (C): H 9.070 9.070 8.319 0.751 RESID 33 (S): N 118.000 118.000 118.583 -0.583 RESID 33 (S): HA 4.030 4.030 4.071 -0.041 RESID 33 (S): C 177.100 177.100 176.395 0.705 RESID 33 (S): CA 62.400 62.400 61.996 0.404 RESID 33 (S): CB 62.600 62.600 63.008 -0.408 RESID 33 (S): H 8.760 8.760 8.154 0.606 RESID 34 (I): N 117.700 117.700 116.562 1.138 RESID 34 (I): HA 3.990 3.990 3.675 0.315 RESID 34 (I): C 176.600 176.600 176.022 0.578 RESID 34 (I): CA 63.500 63.500 63.859 -0.359 RESID 34 (I): CB 37.400 37.400 37.542 -0.142 RESID 34 (I): H 7.200 7.200 8.436 -1.236 RESID 35 (Y): N 118.000 118.000 117.222 0.778 RESID 35 (Y): HA 4.610 4.610 4.698 -0.088 RESID 35 (Y): C 176.300 176.300 177.859 -1.559 RESID 35 (Y): CA 58.800 58.800 58.768 0.032 RESID 35 (Y): CB 37.600 37.600 38.833 -1.233 RESID 35 (Y): H 7.470 7.470 7.332 0.139 RESID 36 (K): N 119.200 119.200 121.056 -1.856 RESID 36 (K): HA 4.230 4.230 4.112 0.118 RESID 36 (K): C 176.300 176.300 177.173 -0.873 RESID 36 (K): CA 58.700 58.700 58.475 0.225 RESID 36 (K): CB 32.300 32.300 32.166 0.134 RESID 36 (K): H 7.590 7.590 8.124 -0.534 RESID 37 (K): N 115.100 115.100 117.118 -2.018 RESID 37 (K): HA 4.150 4.150 4.035 0.115 RESID 37 (K): C 175.500 175.500 176.395 -0.895 RESID 37 (K): CA 56.700 56.700 57.228 -0.528 RESID 37 (K): CB 31.700 31.700 32.715 -1.016 RESID 37 (K): H 7.410 7.410 7.305 0.105 RESID 38 (Y): N 120.200 120.200 119.113 1.087 RESID 38 (Y): HA 4.810 4.810 4.789 0.021 RESID 38 (Y): C 173.600 173.600 173.662 -0.062 RESID 38 (Y): CA 56.500 56.500 54.711 1.789 RESID 38 (Y): CB 38.200 38.200 37.854 0.346 RESID 38 (Y): H 7.390 7.390 7.601 -0.211 RESID 39 (P): HA 4.580 4.580 4.447 0.133 RESID 39 (P): C 179.000 179.000 177.728 1.272 RESID 39 (P): CA 63.100 63.100 62.839 0.261 RESID 39 (P): CB 31.700 31.700 32.839 -1.139 RESID 40 (V): N 123.200 123.200 122.692 0.508 RESID 40 (V): HA 4.020 4.020 3.786 0.234 RESID 40 (V): C 176.400 176.400 177.251 -0.851 RESID 40 (V): CA 64.700 64.700 65.129 -0.429 RESID 40 (V): CB 32.000 32.000 31.393 0.607 RESID 40 (V): H 8.400 8.400 8.531 -0.131 RESID 41 (V): N 110.600 110.600 115.664 -5.064 RESID 41 (V): HA 4.210 4.210 3.979 0.231 RESID 41 (V): C 175.600 175.600 175.704 -0.104 RESID 41 (V): CA 61.500 61.500 63.117 -1.617 RESID 41 (V): CB 31.800 31.800 31.627 0.173 RESID 41 (V): H 7.140 7.140 7.798 -0.658 RESID 42 (A): N 126.600 126.600 123.773 2.827 RESID 42 (A): HA 4.490 4.490 4.570 -0.080 RESID 42 (A): C 175.700 175.700 175.727 -0.027 RESID 42 (A): CA 51.400 51.400 51.096 0.304 RESID 42 (A): CB 19.100 19.100 19.519 -0.419 RESID 42 (A): H 8.280 8.280 7.546 0.734 RESID 43 (I): N 123.300 123.300 124.534 -1.234 RESID 43 (I): HA 3.840 3.840 4.251 -0.411 RESID 43 (I): C 174.900 174.900 173.447 1.453 RESID 43 (I): CA 59.500 59.500 57.871 1.629 RESID 43 (I): CB 39.000 39.000 40.175 -1.175 RESID 43 (I): H 7.970 7.970 8.040 -0.070 RESID 44 (P): HA 4.480 4.480 4.329 0.151 RESID 44 (P): C 175.900 175.900 175.726 0.174 RESID 44 (P): CA 61.800 61.800 62.421 -0.621 RESID 44 (P): CB 30.400 30.400 31.692 -1.292 RESID 45 (C): N 120.500 120.500 121.913 -1.413 RESID 45 (C): HA 5.390 5.390 4.625 0.765 RESID 45 (C): CA 49.900 49.900 56.488 -6.588 RESID 45 (C): CB 35.400 35.400 28.491 6.909 RESID 45 (C): H 8.290 8.290 8.397 -0.107 RESID 46 (P): HA 4.650 4.650 4.601 0.049 RESID 46 (P): C 177.000 177.000 176.579 0.421 RESID 46 (P): CA 62.400 62.400 62.706 -0.306 RESID 46 (P): CB 32.900 32.900 32.387 0.513 RESID 47 (I): N 116.600 116.600 114.142 2.458 RESID 47 (I): HA 4.360 4.360 4.297 0.063 RESID 47 (I): C 176.200 176.200 175.582 0.618 RESID 47 (I): CA 61.300 61.300 61.226 0.074 RESID 47 (I): CB 38.000 38.000 37.256 0.744 RESID 47 (I): H 8.590 8.590 8.201 0.389 RESID 48 (T): N 114.700 114.700 117.158 -2.458 RESID 48 (T): HA 3.890 3.890 4.464 -0.574 RESID 48 (T): C 173.200 173.200 173.208 -0.008 RESID 48 (T): CA 62.600 62.600 61.907 0.693 RESID 48 (T): CB 70.000 70.000 69.598 0.402 RESID 48 (T): H 7.130 7.130 7.482 -0.352 RESID 49 (Y): N 129.100 129.100 127.603 1.497 RESID 49 (Y): HA 4.960 4.960 4.765 0.195 RESID 49 (Y): C 173.900 173.900 174.316 -0.416 RESID 49 (Y): CA 57.600 57.600 57.402 0.198 RESID 49 (Y): CB 38.000 38.000 39.785 -1.785 RESID 49 (Y): H 9.020 9.020 8.595 0.425 RESID 50 (L): N 131.700 131.700 129.995 1.705 RESID 50 (L): HA 4.560 4.560 4.821 -0.261 RESID 50 (L): C 172.200 172.200 174.309 -2.109 RESID 50 (L): CA 52.600 52.600 51.443 1.157 RESID 50 (L): CB 42.900 42.900 44.797 -1.897 RESID 50 (L): H 8.600 8.600 8.551 0.049 RESID 51 (P): HA 4.440 4.440 4.815 -0.375 RESID 51 (P): C 176.800 176.800 176.520 0.280 RESID 51 (P): CA 62.700 62.700 62.462 0.238 RESID 51 (P): CB 32.900 32.900 31.465 1.435 RESID 52 (V): N 110.700 110.700 118.732 -8.032 RESID 52 (V): HA 4.720 4.720 4.647 0.073 RESID 52 (V): C 172.600 172.600 174.037 -1.437 RESID 52 (V): CA 59.600 59.600 59.924 -0.324 RESID 52 (V): CB 35.700 35.700 35.243 0.457 RESID 52 (V): H 8.230 8.230 8.498 -0.268 RESID 53 (C): N 122.200 122.200 122.354 -0.154 RESID 53 (C): HA 5.090 5.090 5.323 -0.233 RESID 53 (C): C 175.600 175.600 174.932 0.668 RESID 53 (C): CA 54.500 54.500 56.201 -1.701 RESID 53 (C): CB 39.300 39.300 28.957 10.343 RESID 53 (C): H 8.550 8.550 8.800 -0.250 RESID 54 (G): N 115.900 115.900 113.428 2.472 RESID 54 (G): C 174.500 174.500 174.966 -0.466 RESID 54 (G): CA 44.700 44.700 44.035 0.665 RESID 54 (G): H 9.060 9.060 9.116 -0.056 RESID 55 (S): N 113.400 113.400 115.697 -2.297 RESID 55 (S): HA 3.760 3.760 4.004 -0.244 RESID 55 (S): C 173.300 173.300 174.956 -1.656 RESID 55 (S): CA 60.400 60.400 60.778 -0.378 RESID 55 (S): CB 62.300 62.300 63.266 -0.966 RESID 55 (S): H 9.270 9.270 8.674 0.596 RESID 56 (D): N 121.100 121.100 121.025 0.075 RESID 56 (D): HA 4.340 4.340 4.560 -0.220 RESID 56 (D): C 175.600 175.600 175.637 -0.037 RESID 56 (D): CA 53.100 53.100 54.107 -1.007 RESID 56 (D): CB 39.600 39.600 41.060 -1.460 RESID 56 (D): H 9.150 9.150 8.187 0.963 RESID 57 (Y): N 116.100 116.100 113.741 2.359 RESID 57 (Y): HA 4.010 4.010 4.229 -0.219 RESID 57 (Y): C 174.700 174.700 174.267 0.433 RESID 57 (Y): CA 61.000 61.000 58.786 2.214 RESID 57 (Y): CB 34.300 34.300 35.533 -1.233 RESID 57 (Y): H 8.630 8.630 7.563 1.067 RESID 58 (I): N 120.700 120.700 120.963 -0.263 RESID 58 (I): HA 4.010 4.010 4.321 -0.311 RESID 58 (I): C 174.900 174.900 175.665 -0.765 RESID 58 (I): CA 59.300 59.300 59.345 -0.045 RESID 58 (I): CB 37.600 37.600 39.029 -1.429 RESID 58 (I): H 7.480 7.480 7.492 -0.012 RESID 59 (T): N 123.700 123.700 123.415 0.285 RESID 59 (T): HA 4.670 4.670 4.895 -0.225 RESID 59 (T): C 174.800 174.800 173.594 1.206 RESID 59 (T): CA 62.700 62.700 62.650 0.050 RESID 59 (T): CB 68.900 68.900 69.680 -0.779 RESID 59 (T): H 8.090 8.090 8.472 -0.382 RESID 60 (Y): N 129.700 129.700 125.740 3.960 RESID 60 (Y): HA 4.410 4.410 4.687 -0.277 RESID 60 (Y): C 177.200 177.200 176.737 0.463 RESID 60 (Y): CA 58.200 58.200 57.169 1.031 RESID 60 (Y): CB 41.800 41.800 41.254 0.546 RESID 60 (Y): H 9.550 9.550 9.219 0.331 RESID 61 (G): N 107.800 107.800 108.739 -0.939 RESID 61 (G): C 172.800 172.800 172.632 0.168 RESID 61 (G): CA 47.700 47.700 45.962 1.738 RESID 61 (G): H 9.310 9.310 8.984 0.326 RESID 62 (N): N 104.600 104.600 113.317 -8.717 RESID 62 (N): HA 4.950 4.950 5.111 -0.161 RESID 62 (N): C 176.700 176.700 175.163 1.537 RESID 62 (N): CA 52.500 52.500 51.676 0.824 RESID 62 (N): CB 39.900 39.900 39.870 0.030 RESID 62 (N): H 7.380 7.380 7.712 -0.332 RESID 63 (E): N 118.300 118.300 119.658 -1.358 RESID 63 (E): HA 3.890 3.890 3.952 -0.062 RESID 63 (E): C 176.100 176.100 177.498 -1.398 RESID 63 (E): CA 59.700 59.700 59.494 0.206 RESID 63 (E): CB 29.800 29.800 28.547 1.252 RESID 63 (E): H 9.310 9.310 8.724 0.586 RESID 64 (C): N 121.400 121.400 121.191 0.209 RESID 64 (C): HA 3.370 3.370 2.986 0.384 RESID 64 (C): C 177.700 177.700 176.148 1.552 RESID 64 (C): CA 60.100 60.100 61.717 -1.617 RESID 64 (C): CB 35.400 35.400 25.219 10.181 RESID 64 (C): H 8.270 8.270 8.251 0.019 RESID 65 (H): N 121.000 121.000 118.752 2.248 RESID 65 (H): HA 4.380 4.380 4.289 0.091 RESID 65 (H): C 177.800 177.800 177.773 0.027 RESID 65 (H): CA 59.700 59.700 59.172 0.528 RESID 65 (H): CB 29.500 29.500 29.309 0.191 RESID 65 (H): H 8.120 8.120 8.386 -0.266 RESID 66 (L): N 122.300 122.300 121.060 1.240 RESID 66 (L): HA 2.850 2.850 3.143 -0.293 RESID 66 (L): C 178.300 178.300 178.330 -0.030 RESID 66 (L): CA 58.500 58.500 57.615 0.885 RESID 66 (L): CB 40.600 40.600 41.315 -0.715 RESID 66 (L): H 7.630 7.630 8.107 -0.477 RESID 67 (C): N 117.500 117.500 118.493 -0.993 RESID 67 (C): HA 4.440 4.440 3.977 0.463 RESID 67 (C): C 176.700 176.700 177.086 -0.386 RESID 67 (C): CA 56.200 56.200 61.701 -5.501 RESID 67 (C): CB 35.100 35.100 25.027 10.073 RESID 67 (C): H 8.960 8.960 8.428 0.532 RESID 68 (T): N 118.000 118.000 116.933 1.067 RESID 68 (T): HA 3.800 3.800 3.962 -0.163 RESID 68 (T): C 175.400 175.400 177.004 -1.604 RESID 68 (T): CA 67.600 67.600 67.230 0.370 RESID 68 (T): CB 68.800 68.800 68.080 0.720 RESID 68 (T): H 8.330 8.330 8.188 0.142 RESID 69 (E): N 121.300 121.300 121.216 0.084 RESID 69 (E): HA 4.260 4.260 4.177 0.083 RESID 69 (E): C 180.000 180.000 178.921 1.079 RESID 69 (E): CA 58.200 58.200 58.904 -0.704 RESID 69 (E): CB 28.600 28.600 28.885 -0.285 RESID 69 (E): H 7.070 7.070 7.675 -0.605 RESID 70 (S): N 117.100 117.100 116.922 0.178 RESID 70 (S): HA 4.030 4.030 4.347 -0.317 RESID 70 (S): C 177.800 177.800 176.464 1.336 RESID 70 (S): CA 62.400 62.400 61.803 0.597 RESID 70 (S): CB 64.900 64.900 62.875 2.025 RESID 70 (S): H 9.040 9.040 8.207 0.833 RESID 71 (L): N 119.100 119.100 120.793 -1.693 RESID 71 (L): HA 4.200 4.200 4.069 0.131 RESID 71 (L): C 181.400 181.400 179.423 1.977 RESID 71 (L): CA 57.900 57.900 57.754 0.146 RESID 71 (L): CB 41.300 41.300 41.623 -0.323 RESID 71 (L): H 8.540 8.540 8.529 0.011 RESID 72 (K): N 121.700 121.700 121.082 0.618 RESID 72 (K): HA 4.040 4.040 4.064 -0.024 RESID 72 (K): C 177.600 177.600 178.060 -0.460 RESID 72 (K): CA 59.800 59.800 59.087 0.713 RESID 72 (K): CB 33.100 33.100 32.669 0.431 RESID 72 (K): H 8.380 8.380 8.039 0.341 RESID 73 (S): N 111.300 111.300 112.489 -1.189 RESID 73 (S): HA 4.600 4.600 4.575 0.025 RESID 73 (S): C 175.300 175.300 173.265 2.035 RESID 73 (S): CA 58.300 58.300 58.196 0.104 RESID 73 (S): CB 64.700 64.700 63.695 1.005 RESID 73 (S): H 8.150 8.150 8.132 0.018 RESID 74 (N): N 120.000 120.000 119.117 0.883 RESID 74 (N): HA 4.510 4.510 4.339 0.171 RESID 74 (N): C 175.600 175.600 175.396 0.204 RESID 74 (N): CA 54.500 54.500 54.596 -0.097 RESID 74 (N): CB 37.100 37.100 36.362 0.738 RESID 74 (N): H 8.070 8.070 7.688 0.382 RESID 75 (G): N 103.900 103.900 106.100 -2.200 RESID 75 (G): C 174.700 174.700 174.020 0.680 RESID 75 (G): CA 45.000 45.000 45.582 -0.582 RESID 75 (G): H 8.970 8.970 8.851 0.119 RESID 76 (R): N 122.200 122.200 119.787 2.413 RESID 76 (R): HA 4.040 4.040 4.066 -0.026 RESID 76 (R): C 177.200 177.200 175.539 1.661 RESID 76 (R): CA 59.200 59.200 58.755 0.445 RESID 76 (R): CB 30.400 30.400 30.792 -0.392 RESID 76 (R): H 7.600 7.600 7.461 0.139 RESID 77 (V): N 117.000 117.000 117.807 -0.807 RESID 77 (V): HA 3.710 3.710 4.505 -0.795 RESID 77 (V): C 174.500 174.500 173.870 0.630 RESID 77 (V): CA 63.200 63.200 60.718 2.482 RESID 77 (V): CB 32.800 32.800 32.694 0.106 RESID 77 (V): H 7.340 7.340 7.719 -0.379 RESID 78 (Q): N 125.000 125.000 128.407 -3.407 RESID 78 (Q): HA 4.480 4.480 4.878 -0.398 RESID 78 (Q): C 174.900 174.900 174.729 0.171 RESID 78 (Q): CA 52.800 52.800 53.185 -0.385 RESID 78 (Q): CB 32.600 32.600 32.825 -0.225 RESID 78 (Q): H 8.510 8.510 9.165 -0.655 RESID 79 (F): N 121.400 121.400 120.369 1.031 RESID 79 (F): HA 3.950 3.950 4.443 -0.493 RESID 79 (F): C 173.900 173.900 174.012 -0.112 RESID 79 (F): CA 60.300 60.300 58.287 2.013 RESID 79 (F): CB 39.900 39.900 39.805 0.095 RESID 79 (F): H 9.050 9.050 8.236 0.814 RESID 80 (L): N 128.900 128.900 126.368 2.532 RESID 80 (L): HA 4.520 4.520 4.341 0.179 RESID 80 (L): C 175.700 175.700 174.696 1.004 RESID 80 (L): CA 56.000 56.000 54.294 1.706 RESID 80 (L): CB 44.400 44.400 44.597 -0.197 RESID 80 (L): H 8.270 8.270 8.578 -0.308 RESID 81 (H): N 107.500 107.500 110.149 -2.649 RESID 81 (H): HA 4.370 4.370 4.361 0.009 RESID 81 (H): C 172.000 172.000 172.280 -0.280 RESID 81 (H): CA 55.100 55.100 54.023 1.077 RESID 81 (H): CB 29.700 29.700 31.734 -2.034 RESID 81 (H): H 6.860 6.860 7.072 -0.212 RESID 82 (D): N 120.900 120.900 118.669 2.231 RESID 82 (D): HA 4.900 4.900 4.612 0.288 RESID 82 (D): C 178.500 178.500 177.004 1.496 RESID 82 (D): CA 55.600 55.600 54.179 1.421 RESID 82 (D): CB 42.400 42.400 41.992 0.408 RESID 82 (D): H 9.330 9.330 8.452 0.878 RESID 83 (G): N 114.500 114.500 110.277 4.223 RESID 83 (G): C 170.400 170.400 173.864 -3.464 RESID 83 (G): CA 44.900 44.900 44.559 0.341 RESID 83 (G): H 8.330 8.330 8.541 -0.211 RESID 84 (S): N 107.400 107.400 116.207 -8.807 RESID 84 (S): HA 4.140 4.140 4.384 -0.244 RESID 84 (S): C 176.400 176.400 175.399 1.001 RESID 84 (S): CA 58.300 58.300 59.032 -0.732 RESID 84 (S): CB 63.900 63.900 63.768 0.132 RESID 84 (S): H 7.870 7.870 8.140 -0.270 N HA C CA CB H RESID 22 (A): 0.654 -0.204 1.408 0.909 -2.103 0.572 RESID 23 (A): 0.625 -0.037 0.119 -0.940 -0.082 -0.035 RESID 24 (S): -0.746 -0.186 1.349 0.779 0.594 0.214 RESID 25 (L): -2.960 0.096 0.580 0.258 2.050 -0.290 RESID 26 (S): -3.830 0.011 0.171 0.163 -0.788 0.027 RESID 27 (P): ----- -0.091 0.810 0.595 0.865 ----- RESID 28 (K): -1.319 -0.382 0.117 1.690 -1.337 0.296 RESID 29 (K): 2.024 -0.323 0.276 -0.147 -0.358 -0.228 RESID 30 (V): 0.002 -0.149 -1.638 1.216 0.289 -0.366 RESID 31 (D): 3.741 0.315 1.381 -2.692 1.260 0.179 RESID 32 (C): -2.750 0.311 0.927 -4.341 5.051 0.751 RESID 33 (S): -0.583 -0.041 0.705 0.404 -0.408 0.606 RESID 34 (I): 1.138 0.315 0.578 -0.359 -0.142 -1.236 RESID 35 (Y): 0.778 -0.088 -1.559 0.032 -1.233 0.139 RESID 36 (K): -1.856 0.118 -0.873 0.225 0.134 -0.534 RESID 37 (K): -2.018 0.115 -0.895 -0.528 -1.016 0.105 RESID 38 (Y): 1.087 0.021 -0.062 1.789 0.346 -0.211 RESID 39 (P): ----- 0.133 1.272 0.261 -1.139 ----- RESID 40 (V): 0.508 0.234 -0.851 -0.429 0.607 -0.131 RESID 41 (V): -5.064 0.231 -0.104 -1.617 0.173 -0.658 RESID 42 (A): 2.827 -0.080 -0.027 0.304 -0.419 0.734 RESID 43 (I): -1.234 -0.411 1.453 1.629 -1.175 -0.070 RESID 44 (P): ----- 0.151 0.174 -0.621 -1.292 ----- RESID 45 (C): -1.413 0.765 ----- -6.588 6.909 -0.107 RESID 46 (P): ----- 0.049 0.421 -0.306 0.513 ----- RESID 47 (I): 2.458 0.063 0.618 0.074 0.744 0.389 RESID 48 (T): -2.458 -0.574 -0.008 0.693 0.402 -0.352 RESID 49 (Y): 1.497 0.195 -0.416 0.198 -1.785 0.425 RESID 50 (L): 1.705 -0.261 -2.109 1.157 -1.897 0.049 RESID 51 (P): ----- -0.375 0.280 0.238 1.435 ----- RESID 52 (V): -8.032 0.073 -1.437 -0.324 0.457 -0.268 RESID 53 (C): -0.154 -0.233 0.668 -1.701 10.343 -0.250 RESID 54 (G): 2.472 ----- -0.466 0.665 ----- -0.056 RESID 55 (S): -2.297 -0.244 -1.656 -0.378 -0.966 0.596 RESID 56 (D): 0.075 -0.220 -0.037 -1.007 -1.460 0.963 RESID 57 (Y): 2.359 -0.219 0.433 2.214 -1.233 1.067 RESID 58 (I): -0.263 -0.311 -0.765 -0.045 -1.429 -0.012 RESID 59 (T): 0.285 -0.225 1.206 0.050 -0.779 -0.382 RESID 60 (Y): 3.960 -0.277 0.463 1.031 0.546 0.331 RESID 61 (G): -0.939 ----- 0.168 1.738 ----- 0.326 RESID 62 (N): -8.717 -0.161 1.537 0.824 0.030 -0.332 RESID 63 (E): -1.358 -0.062 -1.398 0.206 1.252 0.586 RESID 64 (C): 0.209 0.384 1.552 -1.617 10.181 0.019 RESID 65 (H): 2.248 0.091 0.027 0.528 0.191 -0.266 RESID 66 (L): 1.240 -0.293 -0.030 0.885 -0.715 -0.477 RESID 67 (C): -0.993 0.463 -0.386 -5.501 10.073 0.532 RESID 68 (T): 1.067 -0.163 -1.604 0.370 0.720 0.142 RESID 69 (E): 0.084 0.083 1.079 -0.704 -0.285 -0.605 RESID 70 (S): 0.178 -0.317 1.336 0.597 2.025 0.833 RESID 71 (L): -1.693 0.131 1.977 0.146 -0.323 0.011 RESID 72 (K): 0.618 -0.024 -0.460 0.713 0.431 0.341 RESID 73 (S): -1.189 0.025 2.035 0.104 1.005 0.018 RESID 74 (N): 0.883 0.171 0.204 -0.097 0.738 0.382 RESID 75 (G): -2.200 ----- 0.680 -0.582 ----- 0.119 RESID 76 (R): 2.413 -0.026 1.661 0.445 -0.392 0.139 RESID 77 (V): -0.807 -0.795 0.630 2.482 0.106 -0.379 RESID 78 (Q): -3.407 -0.398 0.171 -0.385 -0.225 -0.655 RESID 79 (F): 1.031 -0.493 -0.112 2.013 0.095 0.814 RESID 80 (L): 2.532 0.179 1.004 1.706 -0.197 -0.308 RESID 81 (H): -2.649 0.009 -0.280 1.077 -2.034 -0.212 RESID 82 (D): 2.231 0.288 1.496 1.421 0.408 0.878 RESID 83 (G): 4.223 ----- -3.464 0.341 ----- -0.211 RESID 84 (S): -8.807 -0.244 1.001 -0.732 0.132 -0.270 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 59 Average Difference: 0.431 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 68 Average Difference: 0.028 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 63 Average Difference: -0.195 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.561 ppm Count: 64 Average Difference: -0.008 +/- 1.573 ppm DATA CS_STAT_INFO CB RMS: 2.702 ppm Count: 60 Average Difference: -0.585 +/- 2.660 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 59 Average Difference: -0.066 +/- 0.463 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 121.048 0.752 RESID 21 (E): HA 4.390 4.390 4.312 0.078 RESID 21 (E): C 176.100 176.100 176.524 -0.424 RESID 21 (E): CA 56.200 56.200 57.202 -1.002 RESID 21 (E): CB 30.300 30.300 29.881 0.419 RESID 21 (E): H 8.860 8.860 9.110 -0.250 RESID 22 (A): N 126.000 126.000 122.036 3.964 RESID 22 (A): HA 4.270 4.270 4.440 -0.170 RESID 22 (A): C 177.700 177.700 176.630 1.070 RESID 22 (A): CA 52.600 52.600 52.349 0.251 RESID 22 (A): CB 19.100 19.100 20.373 -1.273 RESID 22 (A): H 8.550 8.550 8.317 0.233 RESID 23 (A): N 123.600 123.600 121.517 2.083 RESID 23 (A): HA 4.310 4.310 4.681 -0.371 RESID 23 (A): C 177.900 177.900 176.252 1.648 RESID 23 (A): CA 52.600 52.600 52.582 0.018 RESID 23 (A): CB 19.100 19.100 19.850 -0.750 RESID 23 (A): H 8.400 8.400 7.828 0.572 RESID 24 (S): N 115.100 115.100 119.096 -3.996 RESID 24 (S): HA 4.440 4.440 4.455 -0.015 RESID 24 (S): C 174.500 174.500 174.487 0.013 RESID 24 (S): CA 58.200 58.200 58.689 -0.489 RESID 24 (S): CB 63.800 63.800 63.249 0.551 RESID 24 (S): H 8.300 8.300 8.645 -0.345 RESID 25 (L): N 124.200 124.200 120.829 3.371 RESID 25 (L): HA 4.430 4.430 4.092 0.338 RESID 25 (L): C 177.300 177.300 176.587 0.713 RESID 25 (L): CA 55.100 55.100 55.487 -0.387 RESID 25 (L): CB 42.400 42.400 42.068 0.332 RESID 25 (L): H 8.320 8.320 7.612 0.708 RESID 26 (S): N 118.100 118.100 117.167 0.933 RESID 26 (S): HA 4.780 4.780 4.717 0.063 RESID 26 (S): C 172.500 172.500 172.775 -0.275 RESID 26 (S): CA 56.400 56.400 56.415 -0.015 RESID 26 (S): CB 63.300 63.300 63.872 -0.572 RESID 26 (S): H 8.330 8.330 8.349 -0.019 RESID 27 (P): HA 4.470 4.470 4.526 -0.056 RESID 27 (P): C 176.600 176.600 176.032 0.568 RESID 27 (P): CA 63.000 63.000 62.564 0.436 RESID 27 (P): CB 32.400 32.400 31.780 0.620 RESID 28 (K): N 122.600 122.600 125.291 -2.691 RESID 28 (K): HA 4.220 4.220 4.337 -0.117 RESID 28 (K): C 175.600 175.600 176.169 -0.569 RESID 28 (K): CA 56.500 56.500 56.589 -0.089 RESID 28 (K): CB 33.100 33.100 31.992 1.108 RESID 28 (K): H 8.410 8.410 8.413 -0.003 RESID 29 (K): N 123.700 123.700 123.615 0.085 RESID 29 (K): HA 4.320 4.320 4.528 -0.208 RESID 29 (K): C 175.800 175.800 174.927 0.873 RESID 29 (K): CA 55.300 55.300 54.956 0.344 RESID 29 (K): CB 33.900 33.900 34.682 -0.782 RESID 29 (K): H 8.290 8.290 8.052 0.238 RESID 30 (V): N 122.800 122.800 121.114 1.686 RESID 30 (V): HA 3.830 3.830 3.652 0.178 RESID 30 (V): C 174.400 174.400 174.267 0.133 RESID 30 (V): CA 62.200 62.200 62.716 -0.516 RESID 30 (V): CB 33.400 33.400 32.422 0.978 RESID 30 (V): H 8.010 8.010 7.970 0.040 RESID 31 (D): N 126.200 126.200 125.322 0.878 RESID 31 (D): HA 4.820 4.820 4.559 0.261 RESID 31 (D): C 176.800 176.800 175.704 1.096 RESID 31 (D): CA 52.200 52.200 54.488 -2.288 RESID 31 (D): CB 41.000 41.000 40.753 0.247 RESID 31 (D): H 8.580 8.580 8.424 0.156 RESID 32 (C): N 121.600 121.600 124.970 -3.370 RESID 32 (C): HA 5.050 5.050 4.743 0.307 RESID 32 (C): C 176.800 176.800 175.608 1.192 RESID 32 (C): CA 53.400 53.400 57.831 -4.431 RESID 32 (C): CB 33.400 33.400 27.330 6.070 RESID 32 (C): H 9.070 9.070 8.642 0.428 RESID 33 (S): N 118.000 118.000 118.300 -0.300 RESID 33 (S): HA 4.030 4.030 4.181 -0.151 RESID 33 (S): C 177.100 177.100 176.061 1.039 RESID 33 (S): CA 62.400 62.400 61.837 0.563 RESID 33 (S): CB 62.600 62.600 62.970 -0.370 RESID 33 (S): H 8.760 8.760 8.589 0.171 RESID 34 (I): N 117.700 117.700 116.850 0.850 RESID 34 (I): HA 3.990 3.990 3.819 0.171 RESID 34 (I): C 176.600 176.600 177.051 -0.451 RESID 34 (I): CA 63.500 63.500 63.880 -0.380 RESID 34 (I): CB 37.400 37.400 37.662 -0.262 RESID 34 (I): H 7.200 7.200 7.821 -0.621 RESID 35 (Y): N 118.000 118.000 118.888 -0.888 RESID 35 (Y): HA 4.610 4.610 4.636 -0.025 RESID 35 (Y): C 176.300 176.300 177.621 -1.321 RESID 35 (Y): CA 58.800 58.800 59.895 -1.095 RESID 35 (Y): CB 37.600 37.600 37.655 -0.055 RESID 35 (Y): H 7.470 7.470 7.330 0.140 RESID 36 (K): N 119.200 119.200 117.996 1.204 RESID 36 (K): HA 4.230 4.230 4.169 0.061 RESID 36 (K): C 176.300 176.300 176.979 -0.679 RESID 36 (K): CA 58.700 58.700 58.031 0.669 RESID 36 (K): CB 32.300 32.300 31.859 0.441 RESID 36 (K): H 7.590 7.590 7.363 0.227 RESID 37 (K): N 115.100 115.100 116.494 -1.394 RESID 37 (K): HA 4.150 4.150 4.024 0.126 RESID 37 (K): C 175.500 175.500 176.477 -0.977 RESID 37 (K): CA 56.700 56.700 56.859 -0.159 RESID 37 (K): CB 31.700 31.700 32.168 -0.468 RESID 37 (K): H 7.410 7.410 7.139 0.271 RESID 38 (Y): N 120.200 120.200 119.486 0.714 RESID 38 (Y): HA 4.810 4.810 4.763 0.047 RESID 38 (Y): C 173.600 173.600 173.690 -0.090 RESID 38 (Y): CA 56.500 56.500 54.470 2.030 RESID 38 (Y): CB 38.200 38.200 38.255 -0.056 RESID 38 (Y): H 7.390 7.390 7.458 -0.068 RESID 39 (P): HA 4.580 4.580 4.500 0.080 RESID 39 (P): C 179.000 179.000 177.923 1.077 RESID 39 (P): CA 63.100 63.100 62.931 0.169 RESID 39 (P): CB 31.700 31.700 32.692 -0.992 RESID 40 (V): N 123.200 123.200 123.284 -0.084 RESID 40 (V): HA 4.020 4.020 3.745 0.275 RESID 40 (V): C 176.400 176.400 177.262 -0.862 RESID 40 (V): CA 64.700 64.700 65.237 -0.538 RESID 40 (V): CB 32.000 32.000 31.849 0.151 RESID 40 (V): H 8.400 8.400 8.410 -0.010 RESID 41 (V): N 110.600 110.600 116.697 -6.097 RESID 41 (V): HA 4.210 4.210 4.060 0.150 RESID 41 (V): C 175.600 175.600 175.550 0.050 RESID 41 (V): CA 61.500 61.500 63.036 -1.536 RESID 41 (V): CB 31.800 31.800 32.096 -0.296 RESID 41 (V): H 7.140 7.140 7.685 -0.545 RESID 42 (A): N 126.600 126.600 123.424 3.176 RESID 42 (A): HA 4.490 4.490 4.603 -0.113 RESID 42 (A): C 175.700 175.700 175.962 -0.262 RESID 42 (A): CA 51.400 51.400 51.035 0.365 RESID 42 (A): CB 19.100 19.100 19.552 -0.452 RESID 42 (A): H 8.280 8.280 7.515 0.765 RESID 43 (I): N 123.300 123.300 124.547 -1.247 RESID 43 (I): HA 3.840 3.840 4.351 -0.511 RESID 43 (I): C 174.900 174.900 173.790 1.110 RESID 43 (I): CA 59.500 59.500 57.936 1.564 RESID 43 (I): CB 39.000 39.000 39.599 -0.599 RESID 43 (I): H 7.970 7.970 8.060 -0.090 RESID 44 (P): HA 4.480 4.480 4.371 0.109 RESID 44 (P): C 175.900 175.900 175.424 0.476 RESID 44 (P): CA 61.800 61.800 62.598 -0.798 RESID 44 (P): CB 30.400 30.400 31.815 -1.415 RESID 45 (C): N 120.500 120.500 121.417 -0.917 RESID 45 (C): HA 5.390 5.390 4.695 0.695 RESID 45 (C): CA 49.900 49.900 56.495 -6.595 RESID 45 (C): CB 35.400 35.400 28.570 6.830 RESID 45 (C): H 8.290 8.290 8.340 -0.050 RESID 46 (P): HA 4.650 4.650 4.586 0.064 RESID 46 (P): C 177.000 177.000 176.491 0.509 RESID 46 (P): CA 62.400 62.400 62.660 -0.260 RESID 46 (P): CB 32.900 32.900 32.834 0.066 RESID 47 (I): N 116.600 116.600 113.223 3.377 RESID 47 (I): HA 4.360 4.360 4.238 0.122 RESID 47 (I): C 176.200 176.200 175.768 0.432 RESID 47 (I): CA 61.300 61.300 61.854 -0.554 RESID 47 (I): CB 38.000 38.000 37.714 0.286 RESID 47 (I): H 8.590 8.590 8.193 0.397 RESID 48 (T): N 114.700 114.700 117.509 -2.809 RESID 48 (T): HA 3.890 3.890 4.258 -0.368 RESID 48 (T): C 173.200 173.200 173.461 -0.261 RESID 48 (T): CA 62.600 62.600 63.274 -0.674 RESID 48 (T): CB 70.000 70.000 69.039 0.961 RESID 48 (T): H 7.130 7.130 7.605 -0.475 RESID 49 (Y): N 129.100 129.100 128.095 1.005 RESID 49 (Y): HA 4.960 4.960 4.857 0.103 RESID 49 (Y): C 173.900 173.900 174.709 -0.809 RESID 49 (Y): CA 57.600 57.600 57.296 0.304 RESID 49 (Y): CB 38.000 38.000 39.580 -1.580 RESID 49 (Y): H 9.020 9.020 8.496 0.524 RESID 50 (L): N 131.700 131.700 130.056 1.644 RESID 50 (L): HA 4.560 4.560 4.860 -0.300 RESID 50 (L): C 172.200 172.200 174.547 -2.347 RESID 50 (L): CA 52.600 52.600 51.470 1.130 RESID 50 (L): CB 42.900 42.900 43.375 -0.475 RESID 50 (L): H 8.600 8.600 8.510 0.090 RESID 51 (P): HA 4.440 4.440 4.689 -0.249 RESID 51 (P): C 176.800 176.800 176.399 0.401 RESID 51 (P): CA 62.700 62.700 62.635 0.065 RESID 51 (P): CB 32.900 32.900 31.159 1.741 RESID 52 (V): N 110.700 110.700 117.687 -6.987 RESID 52 (V): HA 4.720 4.720 4.705 0.014 RESID 52 (V): C 172.600 172.600 173.781 -1.181 RESID 52 (V): CA 59.600 59.600 59.398 0.202 RESID 52 (V): CB 35.700 35.700 35.307 0.393 RESID 52 (V): H 8.230 8.230 8.648 -0.418 RESID 53 (C): N 122.200 122.200 123.590 -1.390 RESID 53 (C): HA 5.090 5.090 5.123 -0.033 RESID 53 (C): C 175.600 175.600 174.816 0.784 RESID 53 (C): CA 54.500 54.500 56.694 -2.194 RESID 53 (C): CB 39.300 39.300 27.924 11.376 RESID 53 (C): H 8.550 8.550 8.566 -0.016 RESID 54 (G): N 115.900 115.900 114.023 1.877 RESID 54 (G): C 174.500 174.500 175.278 -0.778 RESID 54 (G): CA 44.700 44.700 44.053 0.647 RESID 54 (G): H 9.060 9.060 8.946 0.114 RESID 55 (S): N 113.400 113.400 117.573 -4.173 RESID 55 (S): HA 3.760 3.760 3.942 -0.182 RESID 55 (S): C 173.300 173.300 174.642 -1.342 RESID 55 (S): CA 60.400 60.400 61.604 -1.204 RESID 55 (S): CB 62.300 62.300 62.964 -0.664 RESID 55 (S): H 9.270 9.270 8.625 0.645 RESID 56 (D): N 121.100 121.100 119.659 1.441 RESID 56 (D): HA 4.340 4.340 4.592 -0.252 RESID 56 (D): C 175.600 175.600 175.674 -0.074 RESID 56 (D): CA 53.100 53.100 53.480 -0.380 RESID 56 (D): CB 39.600 39.600 40.458 -0.858 RESID 56 (D): H 9.150 9.150 8.153 0.997 RESID 57 (Y): N 116.100 116.100 113.839 2.261 RESID 57 (Y): HA 4.010 4.010 4.132 -0.122 RESID 57 (Y): C 174.700 174.700 174.253 0.447 RESID 57 (Y): CA 61.000 61.000 58.970 2.030 RESID 57 (Y): CB 34.300 34.300 35.402 -1.102 RESID 57 (Y): H 8.630 8.630 7.558 1.072 RESID 58 (I): N 120.700 120.700 120.837 -0.137 RESID 58 (I): HA 4.010 4.010 4.197 -0.187 RESID 58 (I): C 174.900 174.900 175.590 -0.690 RESID 58 (I): CA 59.300 59.300 59.293 0.007 RESID 58 (I): CB 37.600 37.600 38.207 -0.607 RESID 58 (I): H 7.480 7.480 7.438 0.042 RESID 59 (T): N 123.700 123.700 123.763 -0.063 RESID 59 (T): HA 4.670 4.670 4.627 0.043 RESID 59 (T): C 174.800 174.800 173.619 1.181 RESID 59 (T): CA 62.700 62.700 62.764 -0.064 RESID 59 (T): CB 68.900 68.900 69.438 -0.538 RESID 59 (T): H 8.090 8.090 8.486 -0.396 RESID 60 (Y): N 129.700 129.700 126.993 2.707 RESID 60 (Y): HA 4.410 4.410 4.621 -0.211 RESID 60 (Y): C 177.200 177.200 176.627 0.573 RESID 60 (Y): CA 58.200 58.200 57.303 0.896 RESID 60 (Y): CB 41.800 41.800 40.216 1.584 RESID 60 (Y): H 9.550 9.550 9.230 0.320 RESID 61 (G): N 107.800 107.800 109.098 -1.298 RESID 61 (G): C 172.800 172.800 172.417 0.383 RESID 61 (G): CA 47.700 47.700 45.611 2.089 RESID 61 (G): H 9.310 9.310 9.079 0.231 RESID 62 (N): N 104.600 104.600 112.559 -7.959 RESID 62 (N): HA 4.950 4.950 5.012 -0.062 RESID 62 (N): C 176.700 176.700 175.182 1.518 RESID 62 (N): CA 52.500 52.500 51.465 1.035 RESID 62 (N): CB 39.900 39.900 39.809 0.090 RESID 62 (N): H 7.380 7.380 7.535 -0.155 RESID 63 (E): N 118.300 118.300 119.269 -0.969 RESID 63 (E): HA 3.890 3.890 4.056 -0.166 RESID 63 (E): C 176.100 176.100 177.167 -1.067 RESID 63 (E): CA 59.700 59.700 59.156 0.544 RESID 63 (E): CB 29.800 29.800 28.640 1.160 RESID 63 (E): H 9.310 9.310 8.782 0.528 RESID 64 (C): N 121.400 121.400 121.309 0.091 RESID 64 (C): HA 3.370 3.370 2.831 0.539 RESID 64 (C): C 177.700 177.700 176.371 1.329 RESID 64 (C): CA 60.100 60.100 61.804 -1.704 RESID 64 (C): CB 35.400 35.400 25.201 10.199 RESID 64 (C): H 8.270 8.270 8.282 -0.012 RESID 65 (H): N 121.000 121.000 118.345 2.655 RESID 65 (H): HA 4.380 4.380 4.280 0.100 RESID 65 (H): C 177.800 177.800 177.714 0.086 RESID 65 (H): CA 59.700 59.700 58.611 1.089 RESID 65 (H): CB 29.500 29.500 29.054 0.446 RESID 65 (H): H 8.120 8.120 8.089 0.031 RESID 66 (L): N 122.300 122.300 120.769 1.531 RESID 66 (L): HA 2.850 2.850 2.889 -0.039 RESID 66 (L): C 178.300 178.300 178.268 0.032 RESID 66 (L): CA 58.500 58.500 57.429 1.071 RESID 66 (L): CB 40.600 40.600 41.273 -0.673 RESID 66 (L): H 7.630 7.630 7.499 0.131 RESID 67 (C): N 117.500 117.500 118.536 -1.036 RESID 67 (C): HA 4.440 4.440 3.928 0.512 RESID 67 (C): C 176.700 176.700 176.940 -0.240 RESID 67 (C): CA 56.200 56.200 61.990 -5.790 RESID 67 (C): CB 35.100 35.100 25.131 9.969 RESID 67 (C): H 8.960 8.960 8.554 0.406 RESID 68 (T): N 118.000 118.000 117.149 0.851 RESID 68 (T): HA 3.800 3.800 3.862 -0.062 RESID 68 (T): C 175.400 175.400 176.740 -1.340 RESID 68 (T): CA 67.600 67.600 67.189 0.411 RESID 68 (T): CB 68.800 68.800 68.520 0.280 RESID 68 (T): H 8.330 8.330 8.222 0.108 RESID 69 (E): N 121.300 121.300 120.458 0.842 RESID 69 (E): HA 4.260 4.260 4.136 0.124 RESID 69 (E): C 180.000 180.000 179.154 0.846 RESID 69 (E): CA 58.200 58.200 58.477 -0.278 RESID 69 (E): CB 28.600 28.600 28.712 -0.112 RESID 69 (E): H 7.070 7.070 7.614 -0.544 RESID 70 (S): N 117.100 117.100 117.023 0.077 RESID 70 (S): HA 4.030 4.030 4.330 -0.300 RESID 70 (S): C 177.800 177.800 176.852 0.948 RESID 70 (S): CA 62.400 62.400 62.316 0.084 RESID 70 (S): CB 64.900 64.900 62.971 1.929 RESID 70 (S): H 9.040 9.040 8.497 0.543 RESID 71 (L): N 119.100 119.100 121.123 -2.023 RESID 71 (L): HA 4.200 4.200 4.091 0.109 RESID 71 (L): C 181.400 181.400 179.579 1.821 RESID 71 (L): CA 57.900 57.900 57.699 0.201 RESID 71 (L): CB 41.300 41.300 41.586 -0.286 RESID 71 (L): H 8.540 8.540 8.578 -0.038 RESID 72 (K): N 121.700 121.700 121.367 0.333 RESID 72 (K): HA 4.040 4.040 4.038 0.002 RESID 72 (K): C 177.600 177.600 178.021 -0.421 RESID 72 (K): CA 59.800 59.800 59.185 0.615 RESID 72 (K): CB 33.100 33.100 32.637 0.463 RESID 72 (K): H 8.380 8.380 8.230 0.150 RESID 73 (S): N 111.300 111.300 112.256 -0.956 RESID 73 (S): HA 4.600 4.600 4.623 -0.023 RESID 73 (S): C 175.300 175.300 173.257 2.043 RESID 73 (S): CA 58.300 58.300 58.020 0.280 RESID 73 (S): CB 64.700 64.700 63.471 1.229 RESID 73 (S): H 8.150 8.150 8.082 0.068 RESID 74 (N): N 120.000 120.000 120.454 -0.454 RESID 74 (N): HA 4.510 4.510 4.411 0.099 RESID 74 (N): C 175.600 175.600 175.822 -0.222 RESID 74 (N): CA 54.500 54.500 54.160 0.340 RESID 74 (N): CB 37.100 37.100 36.717 0.383 RESID 74 (N): H 8.070 8.070 7.643 0.427 RESID 75 (G): N 103.900 103.900 107.913 -4.013 RESID 75 (G): C 174.700 174.700 174.493 0.207 RESID 75 (G): CA 45.000 45.000 45.625 -0.625 RESID 75 (G): H 8.970 8.970 8.772 0.198 RESID 76 (R): N 122.200 122.200 119.475 2.725 RESID 76 (R): HA 4.040 4.040 4.140 -0.100 RESID 76 (R): C 177.200 177.200 175.954 1.246 RESID 76 (R): CA 59.200 59.200 58.127 1.073 RESID 76 (R): CB 30.400 30.400 30.709 -0.309 RESID 76 (R): H 7.600 7.600 7.445 0.155 RESID 77 (V): N 117.000 117.000 118.273 -1.273 RESID 77 (V): HA 3.710 3.710 4.092 -0.382 RESID 77 (V): C 174.500 174.500 174.666 -0.166 RESID 77 (V): CA 63.200 63.200 61.396 1.804 RESID 77 (V): CB 32.800 32.800 32.551 0.249 RESID 77 (V): H 7.340 7.340 8.218 -0.878 RESID 78 (Q): N 125.000 125.000 126.390 -1.390 RESID 78 (Q): HA 4.480 4.480 4.706 -0.226 RESID 78 (Q): C 174.900 174.900 174.652 0.248 RESID 78 (Q): CA 52.800 52.800 53.328 -0.528 RESID 78 (Q): CB 32.600 32.600 33.076 -0.476 RESID 78 (Q): H 8.510 8.510 7.886 0.624 RESID 79 (F): N 121.400 121.400 121.997 -0.597 RESID 79 (F): HA 3.950 3.950 4.333 -0.383 RESID 79 (F): C 173.900 173.900 175.295 -1.395 RESID 79 (F): CA 60.300 60.300 59.669 0.631 RESID 79 (F): CB 39.900 39.900 38.745 1.155 RESID 79 (F): H 9.050 9.050 8.723 0.327 RESID 80 (L): N 128.900 128.900 129.689 -0.789 RESID 80 (L): HA 4.520 4.520 4.166 0.354 RESID 80 (L): C 175.700 175.700 175.590 0.110 RESID 80 (L): CA 56.000 56.000 55.438 0.562 RESID 80 (L): CB 44.400 44.400 43.214 1.187 RESID 80 (L): H 8.270 8.270 8.695 -0.425 RESID 81 (H): N 107.500 107.500 110.613 -3.113 RESID 81 (H): HA 4.370 4.370 4.221 0.149 RESID 81 (H): C 172.000 172.000 172.498 -0.498 RESID 81 (H): CA 55.100 55.100 53.562 1.538 RESID 81 (H): CB 29.700 29.700 31.037 -1.337 RESID 81 (H): H 6.860 6.860 7.083 -0.223 RESID 82 (D): N 120.900 120.900 120.333 0.567 RESID 82 (D): HA 4.900 4.900 4.527 0.373 RESID 82 (D): C 178.500 178.500 177.236 1.264 RESID 82 (D): CA 55.600 55.600 55.989 -0.389 RESID 82 (D): CB 42.400 42.400 41.668 0.732 RESID 82 (D): H 9.330 9.330 8.476 0.854 RESID 83 (G): N 114.500 114.500 110.991 3.509 RESID 83 (G): C 170.400 170.400 173.371 -2.971 RESID 83 (G): CA 44.900 44.900 44.511 0.389 RESID 83 (G): H 8.330 8.330 8.432 -0.102 RESID 84 (S): N 107.400 107.400 116.415 -9.015 RESID 84 (S): HA 4.140 4.140 4.290 -0.150 RESID 84 (S): C 176.400 176.400 175.350 1.050 RESID 84 (S): CA 58.300 58.300 59.599 -1.299 RESID 84 (S): CB 63.900 63.900 63.815 0.085 RESID 84 (S): H 7.870 7.870 8.429 -0.559 N HA C CA CB H RESID 22 (A): 3.964 -0.170 1.070 0.251 -1.273 0.233 RESID 23 (A): 2.083 -0.371 1.648 0.018 -0.750 0.572 RESID 24 (S): -3.996 -0.015 0.013 -0.489 0.551 -0.345 RESID 25 (L): 3.371 0.338 0.713 -0.387 0.332 0.708 RESID 26 (S): 0.933 0.063 -0.275 -0.015 -0.572 -0.019 RESID 27 (P): ----- -0.056 0.568 0.436 0.620 ----- RESID 28 (K): -2.691 -0.117 -0.569 -0.089 1.108 -0.003 RESID 29 (K): 0.085 -0.208 0.873 0.344 -0.782 0.238 RESID 30 (V): 1.686 0.178 0.133 -0.516 0.978 0.040 RESID 31 (D): 0.878 0.261 1.096 -2.288 0.247 0.156 RESID 32 (C): -3.370 0.307 1.192 -4.431 6.070 0.428 RESID 33 (S): -0.300 -0.151 1.039 0.563 -0.370 0.171 RESID 34 (I): 0.850 0.171 -0.451 -0.380 -0.262 -0.621 RESID 35 (Y): -0.888 -0.025 -1.321 -1.095 -0.055 0.140 RESID 36 (K): 1.204 0.061 -0.679 0.669 0.441 0.227 RESID 37 (K): -1.394 0.126 -0.977 -0.159 -0.468 0.271 RESID 38 (Y): 0.714 0.047 -0.090 2.030 -0.056 -0.068 RESID 39 (P): ----- 0.080 1.077 0.169 -0.992 ----- RESID 40 (V): -0.084 0.275 -0.862 -0.538 0.151 -0.010 RESID 41 (V): -6.097 0.150 0.050 -1.536 -0.296 -0.545 RESID 42 (A): 3.176 -0.113 -0.262 0.365 -0.452 0.765 RESID 43 (I): -1.247 -0.511 1.110 1.564 -0.599 -0.090 RESID 44 (P): ----- 0.109 0.476 -0.798 -1.415 ----- RESID 45 (C): -0.917 0.695 ----- -6.595 6.830 -0.050 RESID 46 (P): ----- 0.064 0.509 -0.260 0.066 ----- RESID 47 (I): 3.377 0.122 0.432 -0.554 0.286 0.397 RESID 48 (T): -2.809 -0.368 -0.261 -0.674 0.961 -0.475 RESID 49 (Y): 1.005 0.103 -0.809 0.304 -1.580 0.524 RESID 50 (L): 1.644 -0.300 -2.347 1.130 -0.475 0.090 RESID 51 (P): ----- -0.249 0.401 0.065 1.741 ----- RESID 52 (V): -6.987 0.014 -1.181 0.202 0.393 -0.418 RESID 53 (C): -1.390 -0.033 0.784 -2.194 11.376 -0.016 RESID 54 (G): 1.877 ----- -0.778 0.647 ----- 0.114 RESID 55 (S): -4.173 -0.182 -1.342 -1.204 -0.664 0.645 RESID 56 (D): 1.441 -0.252 -0.074 -0.380 -0.858 0.997 RESID 57 (Y): 2.261 -0.122 0.447 2.030 -1.102 1.072 RESID 58 (I): -0.137 -0.187 -0.690 0.007 -0.607 0.042 RESID 59 (T): -0.063 0.043 1.181 -0.064 -0.538 -0.396 RESID 60 (Y): 2.707 -0.211 0.573 0.896 1.584 0.320 RESID 61 (G): -1.298 ----- 0.383 2.089 ----- 0.231 RESID 62 (N): -7.959 -0.062 1.518 1.035 0.090 -0.155 RESID 63 (E): -0.969 -0.166 -1.067 0.544 1.160 0.528 RESID 64 (C): 0.091 0.539 1.329 -1.704 10.199 -0.012 RESID 65 (H): 2.655 0.100 0.086 1.089 0.446 0.031 RESID 66 (L): 1.531 -0.039 0.032 1.071 -0.673 0.131 RESID 67 (C): -1.036 0.512 -0.240 -5.790 9.969 0.406 RESID 68 (T): 0.851 -0.062 -1.340 0.411 0.280 0.108 RESID 69 (E): 0.842 0.124 0.846 -0.278 -0.112 -0.544 RESID 70 (S): 0.077 -0.300 0.948 0.084 1.929 0.543 RESID 71 (L): -2.023 0.109 1.821 0.201 -0.286 -0.038 RESID 72 (K): 0.333 0.002 -0.421 0.615 0.463 0.150 RESID 73 (S): -0.956 -0.023 2.043 0.280 1.229 0.068 RESID 74 (N): -0.454 0.099 -0.222 0.340 0.383 0.427 RESID 75 (G): -4.013 ----- 0.207 -0.625 ----- 0.198 RESID 76 (R): 2.725 -0.100 1.246 1.073 -0.309 0.155 RESID 77 (V): -1.273 -0.382 -0.166 1.804 0.249 -0.878 RESID 78 (Q): -1.390 -0.226 0.248 -0.528 -0.476 0.624 RESID 79 (F): -0.597 -0.383 -1.395 0.631 1.155 0.327 RESID 80 (L): -0.789 0.354 0.110 0.562 1.187 -0.425 RESID 81 (H): -3.113 0.149 -0.498 1.538 -1.337 -0.223 RESID 82 (D): 0.567 0.373 1.264 -0.389 0.732 0.854 RESID 83 (G): 3.509 ----- -2.971 0.389 ----- -0.102 RESID 84 (S): -9.015 -0.150 1.050 -1.299 0.085 -0.559 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 59 Average Difference: 0.411 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 68 Average Difference: -0.019 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 63 Average Difference: -0.108 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 64 Average Difference: 0.169 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 2.747 ppm Count: 60 Average Difference: -0.773 +/- 2.658 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 59 Average Difference: -0.113 +/- 0.408 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 124.594 -2.794 RESID 21 (E): HA 4.390 4.390 4.493 -0.103 RESID 21 (E): C 176.100 176.100 177.075 -0.975 RESID 21 (E): CA 56.200 56.200 56.196 0.004 RESID 21 (E): CB 30.300 30.300 29.899 0.401 RESID 21 (E): H 8.860 8.860 8.417 0.443 RESID 22 (A): N 126.000 126.000 122.203 3.797 RESID 22 (A): HA 4.270 4.270 3.986 0.284 RESID 22 (A): C 177.700 177.700 176.645 1.055 RESID 22 (A): CA 52.600 52.600 52.929 -0.329 RESID 22 (A): CB 19.100 19.100 17.828 1.272 RESID 22 (A): H 8.550 8.550 8.815 -0.265 RESID 23 (A): N 123.600 123.600 118.910 4.690 RESID 23 (A): HA 4.310 4.310 4.029 0.281 RESID 23 (A): C 177.900 177.900 176.293 1.607 RESID 23 (A): CA 52.600 52.600 52.297 0.303 RESID 23 (A): CB 19.100 19.100 18.820 0.280 RESID 23 (A): H 8.400 8.400 7.665 0.735 RESID 24 (S): N 115.100 115.100 115.652 -0.552 RESID 24 (S): HA 4.440 4.440 4.669 -0.229 RESID 24 (S): C 174.500 174.500 174.466 0.034 RESID 24 (S): CA 58.200 58.200 58.362 -0.162 RESID 24 (S): CB 63.800 63.800 63.625 0.175 RESID 24 (S): H 8.300 8.300 8.605 -0.305 RESID 25 (L): N 124.200 124.200 121.375 2.825 RESID 25 (L): HA 4.430 4.430 4.573 -0.143 RESID 25 (L): C 177.300 177.300 177.189 0.111 RESID 25 (L): CA 55.100 55.100 56.162 -1.062 RESID 25 (L): CB 42.400 42.400 41.679 0.721 RESID 25 (L): H 8.320 8.320 8.025 0.295 RESID 26 (S): N 118.100 118.100 114.327 3.773 RESID 26 (S): HA 4.780 4.780 4.869 -0.089 RESID 26 (S): C 172.500 172.500 172.584 -0.084 RESID 26 (S): CA 56.400 56.400 56.182 0.218 RESID 26 (S): CB 63.300 63.300 64.409 -1.109 RESID 26 (S): H 8.330 8.330 7.680 0.650 RESID 27 (P): HA 4.470 4.470 4.592 -0.122 RESID 27 (P): C 176.600 176.600 176.222 0.378 RESID 27 (P): CA 63.000 63.000 62.745 0.255 RESID 27 (P): CB 32.400 32.400 30.597 1.803 RESID 28 (K): N 122.600 122.600 124.314 -1.714 RESID 28 (K): HA 4.220 4.220 4.218 0.001 RESID 28 (K): C 175.600 175.600 175.796 -0.196 RESID 28 (K): CA 56.500 56.500 56.589 -0.089 RESID 28 (K): CB 33.100 33.100 33.256 -0.156 RESID 28 (K): H 8.410 8.410 8.027 0.383 RESID 29 (K): N 123.700 123.700 122.469 1.231 RESID 29 (K): HA 4.320 4.320 4.580 -0.260 RESID 29 (K): C 175.800 175.800 175.154 0.646 RESID 29 (K): CA 55.300 55.300 54.371 0.929 RESID 29 (K): CB 33.900 33.900 34.868 -0.968 RESID 29 (K): H 8.290 8.290 8.160 0.130 RESID 30 (V): N 122.800 122.800 120.510 2.290 RESID 30 (V): HA 3.830 3.830 3.662 0.168 RESID 30 (V): C 174.400 174.400 174.985 -0.585 RESID 30 (V): CA 62.200 62.200 61.577 0.623 RESID 30 (V): CB 33.400 33.400 32.942 0.458 RESID 30 (V): H 8.010 8.010 8.132 -0.122 RESID 31 (D): N 126.200 126.200 127.512 -1.312 RESID 31 (D): HA 4.820 4.820 4.514 0.306 RESID 31 (D): C 176.800 176.800 175.458 1.342 RESID 31 (D): CA 52.200 52.200 54.498 -2.298 RESID 31 (D): CB 41.000 41.000 39.453 1.547 RESID 31 (D): H 8.580 8.580 8.546 0.034 RESID 32 (C): N 121.600 121.600 123.933 -2.333 RESID 32 (C): HA 5.050 5.050 4.648 0.402 RESID 32 (C): C 176.800 176.800 175.986 0.814 RESID 32 (C): CA 53.400 53.400 58.914 -5.514 RESID 32 (C): CB 33.400 33.400 28.099 5.301 RESID 32 (C): H 9.070 9.070 8.284 0.786 RESID 33 (S): N 118.000 118.000 118.171 -0.171 RESID 33 (S): HA 4.030 4.030 4.149 -0.119 RESID 33 (S): C 177.100 177.100 176.298 0.802 RESID 33 (S): CA 62.400 62.400 61.366 1.034 RESID 33 (S): CB 62.600 62.600 61.835 0.765 RESID 33 (S): H 8.760 8.760 8.191 0.569 RESID 34 (I): N 117.700 117.700 117.126 0.574 RESID 34 (I): HA 3.990 3.990 3.891 0.099 RESID 34 (I): C 176.600 176.600 176.122 0.478 RESID 34 (I): CA 63.500 63.500 63.657 -0.157 RESID 34 (I): CB 37.400 37.400 37.555 -0.155 RESID 34 (I): H 7.200 7.200 8.208 -1.008 RESID 35 (Y): N 118.000 118.000 117.852 0.148 RESID 35 (Y): HA 4.610 4.610 4.746 -0.136 RESID 35 (Y): C 176.300 176.300 177.609 -1.309 RESID 35 (Y): CA 58.800 58.800 59.614 -0.814 RESID 35 (Y): CB 37.600 37.600 39.073 -1.473 RESID 35 (Y): H 7.470 7.470 7.613 -0.143 RESID 36 (K): N 119.200 119.200 120.878 -1.678 RESID 36 (K): HA 4.230 4.230 4.118 0.112 RESID 36 (K): C 176.300 176.300 176.931 -0.631 RESID 36 (K): CA 58.700 58.700 58.532 0.168 RESID 36 (K): CB 32.300 32.300 32.219 0.081 RESID 36 (K): H 7.590 7.590 8.053 -0.463 RESID 37 (K): N 115.100 115.100 115.808 -0.708 RESID 37 (K): HA 4.150 4.150 4.136 0.014 RESID 37 (K): C 175.500 175.500 176.564 -1.064 RESID 37 (K): CA 56.700 56.700 56.695 0.005 RESID 37 (K): CB 31.700 31.700 32.129 -0.429 RESID 37 (K): H 7.410 7.410 7.888 -0.478 RESID 38 (Y): N 120.200 120.200 120.411 -0.211 RESID 38 (Y): HA 4.810 4.810 4.710 0.100 RESID 38 (Y): C 173.600 173.600 173.938 -0.338 RESID 38 (Y): CA 56.500 56.500 54.977 1.524 RESID 38 (Y): CB 38.200 38.200 37.714 0.486 RESID 38 (Y): H 7.390 7.390 7.684 -0.294 RESID 39 (P): HA 4.580 4.580 4.414 0.166 RESID 39 (P): C 179.000 179.000 177.937 1.063 RESID 39 (P): CA 63.100 63.100 62.994 0.106 RESID 39 (P): CB 31.700 31.700 32.357 -0.657 RESID 40 (V): N 123.200 123.200 120.054 3.146 RESID 40 (V): HA 4.020 4.020 3.763 0.257 RESID 40 (V): C 176.400 176.400 175.999 0.401 RESID 40 (V): CA 64.700 64.700 64.916 -0.216 RESID 40 (V): CB 32.000 32.000 30.938 1.062 RESID 40 (V): H 8.400 8.400 8.410 -0.010 RESID 41 (V): N 110.600 110.600 112.193 -1.593 RESID 41 (V): HA 4.210 4.210 4.262 -0.052 RESID 41 (V): C 175.600 175.600 176.043 -0.443 RESID 41 (V): CA 61.500 61.500 62.788 -1.288 RESID 41 (V): CB 31.800 31.800 31.453 0.347 RESID 41 (V): H 7.140 7.140 7.657 -0.517 RESID 42 (A): N 126.600 126.600 124.720 1.880 RESID 42 (A): HA 4.490 4.490 4.603 -0.113 RESID 42 (A): C 175.700 175.700 175.777 -0.077 RESID 42 (A): CA 51.400 51.400 51.140 0.260 RESID 42 (A): CB 19.100 19.100 19.454 -0.354 RESID 42 (A): H 8.280 8.280 7.570 0.710 RESID 43 (I): N 123.300 123.300 124.366 -1.066 RESID 43 (I): HA 3.840 3.840 4.337 -0.497 RESID 43 (I): C 174.900 174.900 173.680 1.220 RESID 43 (I): CA 59.500 59.500 57.820 1.680 RESID 43 (I): CB 39.000 39.000 40.074 -1.074 RESID 43 (I): H 7.970 7.970 8.015 -0.045 RESID 44 (P): HA 4.480 4.480 4.346 0.134 RESID 44 (P): C 175.900 175.900 175.602 0.298 RESID 44 (P): CA 61.800 61.800 62.728 -0.928 RESID 44 (P): CB 30.400 30.400 31.763 -1.363 RESID 45 (C): N 120.500 120.500 121.905 -1.405 RESID 45 (C): HA 5.390 5.390 4.676 0.714 RESID 45 (C): CA 49.900 49.900 55.941 -6.041 RESID 45 (C): CB 35.400 35.400 28.029 7.371 RESID 45 (C): H 8.290 8.290 8.184 0.106 RESID 46 (P): HA 4.650 4.650 4.618 0.032 RESID 46 (P): C 177.000 177.000 176.553 0.447 RESID 46 (P): CA 62.400 62.400 62.562 -0.162 RESID 46 (P): CB 32.900 32.900 32.453 0.447 RESID 47 (I): N 116.600 116.600 113.811 2.789 RESID 47 (I): HA 4.360 4.360 4.293 0.067 RESID 47 (I): C 176.200 176.200 175.858 0.342 RESID 47 (I): CA 61.300 61.300 61.805 -0.505 RESID 47 (I): CB 38.000 38.000 37.762 0.238 RESID 47 (I): H 8.590 8.590 8.131 0.459 RESID 48 (T): N 114.700 114.700 117.642 -2.942 RESID 48 (T): HA 3.890 3.890 4.295 -0.405 RESID 48 (T): C 173.200 173.200 173.384 -0.184 RESID 48 (T): CA 62.600 62.600 62.522 0.078 RESID 48 (T): CB 70.000 70.000 69.331 0.669 RESID 48 (T): H 7.130 7.130 7.524 -0.394 RESID 49 (Y): N 129.100 129.100 128.018 1.082 RESID 49 (Y): HA 4.960 4.960 4.792 0.168 RESID 49 (Y): C 173.900 173.900 174.625 -0.725 RESID 49 (Y): CA 57.600 57.600 57.745 -0.145 RESID 49 (Y): CB 38.000 38.000 39.366 -1.366 RESID 49 (Y): H 9.020 9.020 8.620 0.400 RESID 50 (L): N 131.700 131.700 130.123 1.577 RESID 50 (L): HA 4.560 4.560 4.862 -0.302 RESID 50 (L): C 172.200 172.200 174.436 -2.236 RESID 50 (L): CA 52.600 52.600 51.518 1.082 RESID 50 (L): CB 42.900 42.900 43.380 -0.480 RESID 50 (L): H 8.600 8.600 8.503 0.097 RESID 51 (P): HA 4.440 4.440 4.725 -0.285 RESID 51 (P): C 176.800 176.800 176.560 0.240 RESID 51 (P): CA 62.700 62.700 62.481 0.219 RESID 51 (P): CB 32.900 32.900 31.573 1.327 RESID 52 (V): N 110.700 110.700 119.044 -8.344 RESID 52 (V): HA 4.720 4.720 4.567 0.153 RESID 52 (V): C 172.600 172.600 173.825 -1.225 RESID 52 (V): CA 59.600 59.600 60.095 -0.495 RESID 52 (V): CB 35.700 35.700 35.336 0.364 RESID 52 (V): H 8.230 8.230 8.606 -0.376 RESID 53 (C): N 122.200 122.200 122.702 -0.502 RESID 53 (C): HA 5.090 5.090 5.305 -0.215 RESID 53 (C): C 175.600 175.600 174.846 0.754 RESID 53 (C): CA 54.500 54.500 56.010 -1.510 RESID 53 (C): CB 39.300 39.300 29.114 10.186 RESID 53 (C): H 8.550 8.550 8.655 -0.105 RESID 54 (G): N 115.900 115.900 112.995 2.905 RESID 54 (G): C 174.500 174.500 174.889 -0.389 RESID 54 (G): CA 44.700 44.700 43.791 0.909 RESID 54 (G): H 9.060 9.060 8.790 0.270 RESID 55 (S): N 113.400 113.400 114.830 -1.430 RESID 55 (S): HA 3.760 3.760 3.921 -0.161 RESID 55 (S): C 173.300 173.300 174.882 -1.582 RESID 55 (S): CA 60.400 60.400 60.381 0.019 RESID 55 (S): CB 62.300 62.300 63.239 -0.939 RESID 55 (S): H 9.270 9.270 8.709 0.561 RESID 56 (D): N 121.100 121.100 120.070 1.030 RESID 56 (D): HA 4.340 4.340 4.650 -0.310 RESID 56 (D): C 175.600 175.600 175.916 -0.316 RESID 56 (D): CA 53.100 53.100 54.074 -0.974 RESID 56 (D): CB 39.600 39.600 41.146 -1.546 RESID 56 (D): H 9.150 9.150 7.974 1.176 RESID 57 (Y): N 116.100 116.100 112.952 3.148 RESID 57 (Y): HA 4.010 4.010 4.104 -0.094 RESID 57 (Y): C 174.700 174.700 174.042 0.658 RESID 57 (Y): CA 61.000 61.000 59.141 1.859 RESID 57 (Y): CB 34.300 34.300 35.739 -1.439 RESID 57 (Y): H 8.630 8.630 7.571 1.059 RESID 58 (I): N 120.700 120.700 120.505 0.195 RESID 58 (I): HA 4.010 4.010 4.178 -0.168 RESID 58 (I): C 174.900 174.900 175.568 -0.668 RESID 58 (I): CA 59.300 59.300 59.619 -0.319 RESID 58 (I): CB 37.600 37.600 38.781 -1.181 RESID 58 (I): H 7.480 7.480 7.485 -0.005 RESID 59 (T): N 123.700 123.700 123.100 0.600 RESID 59 (T): HA 4.670 4.670 4.726 -0.056 RESID 59 (T): C 174.800 174.800 173.712 1.088 RESID 59 (T): CA 62.700 62.700 62.364 0.336 RESID 59 (T): CB 68.900 68.900 69.387 -0.487 RESID 59 (T): H 8.090 8.090 8.379 -0.289 RESID 60 (Y): N 129.700 129.700 126.154 3.546 RESID 60 (Y): HA 4.410 4.410 4.620 -0.210 RESID 60 (Y): C 177.200 177.200 176.870 0.330 RESID 60 (Y): CA 58.200 58.200 57.011 1.189 RESID 60 (Y): CB 41.800 41.800 40.507 1.293 RESID 60 (Y): H 9.550 9.550 9.214 0.336 RESID 61 (G): N 107.800 107.800 109.256 -1.456 RESID 61 (G): C 172.800 172.800 172.469 0.331 RESID 61 (G): CA 47.700 47.700 45.797 1.903 RESID 61 (G): H 9.310 9.310 8.960 0.350 RESID 62 (N): N 104.600 104.600 112.456 -7.856 RESID 62 (N): HA 4.950 4.950 5.121 -0.171 RESID 62 (N): C 176.700 176.700 175.381 1.319 RESID 62 (N): CA 52.500 52.500 51.592 0.908 RESID 62 (N): CB 39.900 39.900 39.762 0.138 RESID 62 (N): H 7.380 7.380 7.527 -0.147 RESID 63 (E): N 118.300 118.300 118.399 -0.099 RESID 63 (E): HA 3.890 3.890 3.897 -0.007 RESID 63 (E): C 176.100 176.100 177.625 -1.525 RESID 63 (E): CA 59.700 59.700 59.517 0.183 RESID 63 (E): CB 29.800 29.800 29.052 0.748 RESID 63 (E): H 9.310 9.310 8.774 0.536 RESID 64 (C): N 121.400 121.400 120.472 0.928 RESID 64 (C): HA 3.370 3.370 3.059 0.311 RESID 64 (C): C 177.700 177.700 176.579 1.121 RESID 64 (C): CA 60.100 60.100 61.841 -1.741 RESID 64 (C): CB 35.400 35.400 25.302 10.098 RESID 64 (C): H 8.270 8.270 7.609 0.661 RESID 65 (H): N 121.000 121.000 118.625 2.375 RESID 65 (H): HA 4.380 4.380 4.277 0.103 RESID 65 (H): C 177.800 177.800 177.510 0.290 RESID 65 (H): CA 59.700 59.700 59.457 0.243 RESID 65 (H): CB 29.500 29.500 29.468 0.032 RESID 65 (H): H 8.120 8.120 7.634 0.486 RESID 66 (L): N 122.300 122.300 121.185 1.115 RESID 66 (L): HA 2.850 2.850 3.049 -0.199 RESID 66 (L): C 178.300 178.300 178.352 -0.052 RESID 66 (L): CA 58.500 58.500 57.604 0.896 RESID 66 (L): CB 40.600 40.600 41.223 -0.623 RESID 66 (L): H 7.630 7.630 7.688 -0.058 RESID 67 (C): N 117.500 117.500 118.254 -0.754 RESID 67 (C): HA 4.440 4.440 3.946 0.494 RESID 67 (C): C 176.700 176.700 176.934 -0.234 RESID 67 (C): CA 56.200 56.200 61.930 -5.730 RESID 67 (C): CB 35.100 35.100 25.161 9.939 RESID 67 (C): H 8.960 8.960 8.383 0.577 RESID 68 (T): N 118.000 118.000 117.998 0.002 RESID 68 (T): HA 3.800 3.800 3.871 -0.071 RESID 68 (T): C 175.400 175.400 176.460 -1.060 RESID 68 (T): CA 67.600 67.600 67.247 0.353 RESID 68 (T): CB 68.800 68.800 68.483 0.317 RESID 68 (T): H 8.330 8.330 8.227 0.103 RESID 69 (E): N 121.300 121.300 121.358 -0.058 RESID 69 (E): HA 4.260 4.260 4.060 0.200 RESID 69 (E): C 180.000 180.000 178.519 1.481 RESID 69 (E): CA 58.200 58.200 59.030 -0.830 RESID 69 (E): CB 28.600 28.600 29.274 -0.674 RESID 69 (E): H 7.070 7.070 8.246 -1.176 RESID 70 (S): N 117.100 117.100 115.975 1.125 RESID 70 (S): HA 4.030 4.030 4.196 -0.166 RESID 70 (S): C 177.800 177.800 176.765 1.035 RESID 70 (S): CA 62.400 62.400 62.144 0.256 RESID 70 (S): CB 64.900 64.900 62.963 1.937 RESID 70 (S): H 9.040 9.040 7.993 1.047 RESID 71 (L): N 119.100 119.100 121.695 -2.595 RESID 71 (L): HA 4.200 4.200 3.917 0.283 RESID 71 (L): C 181.400 181.400 179.149 2.251 RESID 71 (L): CA 57.900 57.900 57.965 -0.065 RESID 71 (L): CB 41.300 41.300 41.600 -0.300 RESID 71 (L): H 8.540 8.540 8.509 0.031 RESID 72 (K): N 121.700 121.700 120.410 1.290 RESID 72 (K): HA 4.040 4.040 4.051 -0.011 RESID 72 (K): C 177.600 177.600 177.442 0.158 RESID 72 (K): CA 59.800 59.800 59.076 0.724 RESID 72 (K): CB 33.100 33.100 32.480 0.620 RESID 72 (K): H 8.380 8.380 8.227 0.153 RESID 73 (S): N 111.300 111.300 112.756 -1.456 RESID 73 (S): HA 4.600 4.600 4.641 -0.041 RESID 73 (S): C 175.300 175.300 173.413 1.887 RESID 73 (S): CA 58.300 58.300 57.849 0.451 RESID 73 (S): CB 64.700 64.700 63.597 1.103 RESID 73 (S): H 8.150 8.150 7.587 0.563 RESID 74 (N): N 120.000 120.000 117.468 2.532 RESID 74 (N): HA 4.510 4.510 4.378 0.132 RESID 74 (N): C 175.600 175.600 175.421 0.179 RESID 74 (N): CA 54.500 54.500 54.530 -0.030 RESID 74 (N): CB 37.100 37.100 36.969 0.131 RESID 74 (N): H 8.070 8.070 8.222 -0.152 RESID 75 (G): N 103.900 103.900 105.805 -1.905 RESID 75 (G): C 174.700 174.700 173.698 1.002 RESID 75 (G): CA 45.000 45.000 44.795 0.205 RESID 75 (G): H 8.970 8.970 8.627 0.343 RESID 76 (R): N 122.200 122.200 119.080 3.120 RESID 76 (R): HA 4.040 4.040 4.160 -0.120 RESID 76 (R): C 177.200 177.200 175.573 1.627 RESID 76 (R): CA 59.200 59.200 58.692 0.508 RESID 76 (R): CB 30.400 30.400 30.783 -0.383 RESID 76 (R): H 7.600 7.600 7.578 0.022 RESID 77 (V): N 117.000 117.000 117.710 -0.710 RESID 77 (V): HA 3.710 3.710 4.421 -0.711 RESID 77 (V): C 174.500 174.500 174.295 0.205 RESID 77 (V): CA 63.200 63.200 60.116 3.084 RESID 77 (V): CB 32.800 32.800 33.419 -0.619 RESID 77 (V): H 7.340 7.340 7.852 -0.512 RESID 78 (Q): N 125.000 125.000 126.933 -1.933 RESID 78 (Q): HA 4.480 4.480 4.744 -0.264 RESID 78 (Q): C 174.900 174.900 174.717 0.183 RESID 78 (Q): CA 52.800 52.800 53.028 -0.228 RESID 78 (Q): CB 32.600 32.600 32.854 -0.254 RESID 78 (Q): H 8.510 8.510 8.922 -0.412 RESID 79 (F): N 121.400 121.400 122.302 -0.902 RESID 79 (F): HA 3.950 3.950 4.295 -0.345 RESID 79 (F): C 173.900 173.900 174.591 -0.691 RESID 79 (F): CA 60.300 60.300 59.793 0.507 RESID 79 (F): CB 39.900 39.900 39.480 0.421 RESID 79 (F): H 9.050 9.050 8.754 0.296 RESID 80 (L): N 128.900 128.900 127.583 1.317 RESID 80 (L): HA 4.520 4.520 4.189 0.331 RESID 80 (L): C 175.700 175.700 175.175 0.525 RESID 80 (L): CA 56.000 56.000 55.275 0.725 RESID 80 (L): CB 44.400 44.400 43.316 1.084 RESID 80 (L): H 8.270 8.270 8.404 -0.134 RESID 81 (H): N 107.500 107.500 112.287 -4.787 RESID 81 (H): HA 4.370 4.370 4.372 -0.002 RESID 81 (H): C 172.000 172.000 172.650 -0.650 RESID 81 (H): CA 55.100 55.100 53.621 1.479 RESID 81 (H): CB 29.700 29.700 31.420 -1.720 RESID 81 (H): H 6.860 6.860 6.934 -0.074 RESID 82 (D): N 120.900 120.900 120.393 0.507 RESID 82 (D): HA 4.900 4.900 4.419 0.481 RESID 82 (D): C 178.500 178.500 176.035 2.465 RESID 82 (D): CA 55.600 55.600 54.696 0.904 RESID 82 (D): CB 42.400 42.400 41.536 0.864 RESID 82 (D): H 9.330 9.330 8.504 0.826 RESID 83 (G): N 114.500 114.500 107.744 6.756 RESID 83 (G): C 170.400 170.400 173.385 -2.985 RESID 83 (G): CA 44.900 44.900 44.570 0.330 RESID 83 (G): H 8.330 8.330 8.464 -0.134 RESID 84 (S): N 107.400 107.400 116.592 -9.192 RESID 84 (S): HA 4.140 4.140 4.308 -0.168 RESID 84 (S): C 176.400 176.400 175.353 1.047 RESID 84 (S): CA 58.300 58.300 59.257 -0.957 RESID 84 (S): CB 63.900 63.900 63.840 0.060 RESID 84 (S): H 7.870 7.870 8.391 -0.521 N HA C CA CB H RESID 22 (A): 3.797 0.284 1.055 -0.329 1.272 -0.265 RESID 23 (A): 4.690 0.281 1.607 0.303 0.280 0.735 RESID 24 (S): -0.552 -0.229 0.034 -0.162 0.175 -0.305 RESID 25 (L): 2.825 -0.143 0.111 -1.062 0.721 0.295 RESID 26 (S): 3.773 -0.089 -0.084 0.218 -1.109 0.650 RESID 27 (P): ----- -0.122 0.378 0.255 1.803 ----- RESID 28 (K): -1.714 0.001 -0.196 -0.089 -0.156 0.383 RESID 29 (K): 1.231 -0.260 0.646 0.929 -0.968 0.130 RESID 30 (V): 2.290 0.168 -0.585 0.623 0.458 -0.122 RESID 31 (D): -1.312 0.306 1.342 -2.298 1.547 0.034 RESID 32 (C): -2.333 0.402 0.814 -5.514 5.301 0.786 RESID 33 (S): -0.171 -0.119 0.802 1.034 0.765 0.569 RESID 34 (I): 0.574 0.099 0.478 -0.157 -0.155 -1.008 RESID 35 (Y): 0.148 -0.136 -1.309 -0.814 -1.473 -0.143 RESID 36 (K): -1.678 0.112 -0.631 0.168 0.081 -0.463 RESID 37 (K): -0.708 0.014 -1.064 0.005 -0.429 -0.478 RESID 38 (Y): -0.211 0.100 -0.338 1.524 0.486 -0.294 RESID 39 (P): ----- 0.166 1.063 0.106 -0.657 ----- RESID 40 (V): 3.146 0.257 0.401 -0.216 1.062 -0.010 RESID 41 (V): -1.593 -0.052 -0.443 -1.288 0.347 -0.517 RESID 42 (A): 1.880 -0.113 -0.077 0.260 -0.354 0.710 RESID 43 (I): -1.066 -0.497 1.220 1.680 -1.074 -0.045 RESID 44 (P): ----- 0.134 0.298 -0.928 -1.363 ----- RESID 45 (C): -1.405 0.714 ----- -6.041 7.371 0.106 RESID 46 (P): ----- 0.032 0.447 -0.162 0.447 ----- RESID 47 (I): 2.789 0.067 0.342 -0.505 0.238 0.459 RESID 48 (T): -2.942 -0.405 -0.184 0.078 0.669 -0.394 RESID 49 (Y): 1.082 0.168 -0.725 -0.145 -1.366 0.400 RESID 50 (L): 1.577 -0.302 -2.236 1.082 -0.480 0.097 RESID 51 (P): ----- -0.285 0.240 0.219 1.327 ----- RESID 52 (V): -8.344 0.153 -1.225 -0.495 0.364 -0.376 RESID 53 (C): -0.502 -0.215 0.754 -1.510 10.186 -0.105 RESID 54 (G): 2.905 ----- -0.389 0.909 ----- 0.270 RESID 55 (S): -1.430 -0.161 -1.582 0.019 -0.939 0.561 RESID 56 (D): 1.030 -0.310 -0.316 -0.974 -1.546 1.176 RESID 57 (Y): 3.148 -0.094 0.658 1.859 -1.439 1.059 RESID 58 (I): 0.195 -0.168 -0.668 -0.319 -1.181 -0.005 RESID 59 (T): 0.600 -0.056 1.088 0.336 -0.487 -0.289 RESID 60 (Y): 3.546 -0.210 0.330 1.189 1.293 0.336 RESID 61 (G): -1.456 ----- 0.331 1.903 ----- 0.350 RESID 62 (N): -7.856 -0.171 1.319 0.908 0.138 -0.147 RESID 63 (E): -0.099 -0.007 -1.525 0.183 0.748 0.536 RESID 64 (C): 0.928 0.311 1.121 -1.741 10.098 0.661 RESID 65 (H): 2.375 0.103 0.290 0.243 0.032 0.486 RESID 66 (L): 1.115 -0.199 -0.052 0.896 -0.623 -0.058 RESID 67 (C): -0.754 0.494 -0.234 -5.730 9.939 0.577 RESID 68 (T): 0.002 -0.071 -1.060 0.353 0.317 0.103 RESID 69 (E): -0.058 0.200 1.481 -0.830 -0.674 -1.176 RESID 70 (S): 1.125 -0.166 1.035 0.256 1.937 1.047 RESID 71 (L): -2.595 0.283 2.251 -0.065 -0.300 0.031 RESID 72 (K): 1.290 -0.011 0.158 0.724 0.620 0.153 RESID 73 (S): -1.456 -0.041 1.887 0.451 1.103 0.563 RESID 74 (N): 2.532 0.132 0.179 -0.030 0.131 -0.152 RESID 75 (G): -1.905 ----- 1.002 0.205 ----- 0.343 RESID 76 (R): 3.120 -0.120 1.627 0.508 -0.383 0.022 RESID 77 (V): -0.710 -0.711 0.205 3.084 -0.619 -0.512 RESID 78 (Q): -1.933 -0.264 0.183 -0.228 -0.254 -0.412 RESID 79 (F): -0.902 -0.345 -0.691 0.507 0.421 0.296 RESID 80 (L): 1.317 0.331 0.525 0.725 1.084 -0.134 RESID 81 (H): -4.787 -0.002 -0.650 1.479 -1.720 -0.074 RESID 82 (D): 0.507 0.481 2.465 0.904 0.864 0.826 RESID 83 (G): 6.756 ----- -2.985 0.330 ----- -0.134 RESID 84 (S): -9.192 -0.168 1.047 -0.957 0.060 -0.521 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 59 Average Difference: 0.003 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 68 Average Difference: -0.013 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 63 Average Difference: -0.174 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.546 ppm Count: 64 Average Difference: 0.096 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 2.681 ppm Count: 60 Average Difference: -0.739 +/- 2.599 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 59 Average Difference: -0.120 +/- 0.487 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 123.767 -1.967 RESID 21 (E): HA 4.390 4.390 4.591 -0.201 RESID 21 (E): C 176.100 176.100 174.762 1.338 RESID 21 (E): CA 56.200 56.200 56.047 0.153 RESID 21 (E): CB 30.300 30.300 29.712 0.588 RESID 21 (E): H 8.860 8.860 8.699 0.161 RESID 22 (A): N 126.000 126.000 125.547 0.453 RESID 22 (A): HA 4.270 4.270 5.129 -0.859 RESID 22 (A): C 177.700 177.700 176.440 1.260 RESID 22 (A): CA 52.600 52.600 51.701 0.899 RESID 22 (A): CB 19.100 19.100 20.949 -1.849 RESID 22 (A): H 8.550 8.550 7.930 0.620 RESID 23 (A): N 123.600 123.600 121.506 2.094 RESID 23 (A): HA 4.310 4.310 4.076 0.234 RESID 23 (A): C 177.900 177.900 178.118 -0.218 RESID 23 (A): CA 52.600 52.600 53.660 -1.060 RESID 23 (A): CB 19.100 19.100 17.400 1.700 RESID 23 (A): H 8.400 8.400 8.738 -0.338 RESID 24 (S): N 115.100 115.100 116.938 -1.838 RESID 24 (S): HA 4.440 4.440 4.442 -0.002 RESID 24 (S): C 174.500 174.500 175.155 -0.655 RESID 24 (S): CA 58.200 58.200 57.779 0.421 RESID 24 (S): CB 63.800 63.800 64.395 -0.595 RESID 24 (S): H 8.300 8.300 8.271 0.029 RESID 25 (L): N 124.200 124.200 122.358 1.842 RESID 25 (L): HA 4.430 4.430 4.311 0.119 RESID 25 (L): C 177.300 177.300 175.246 2.054 RESID 25 (L): CA 55.100 55.100 55.493 -0.393 RESID 25 (L): CB 42.400 42.400 41.197 1.203 RESID 25 (L): H 8.320 8.320 8.452 -0.132 RESID 26 (S): N 118.100 118.100 118.884 -0.784 RESID 26 (S): HA 4.780 4.780 4.804 -0.024 RESID 26 (S): C 172.500 172.500 172.327 0.173 RESID 26 (S): CA 56.400 56.400 56.730 -0.330 RESID 26 (S): CB 63.300 63.300 64.886 -1.586 RESID 26 (S): H 8.330 8.330 8.684 -0.354 RESID 27 (P): HA 4.470 4.470 4.597 -0.127 RESID 27 (P): C 176.600 176.600 175.686 0.914 RESID 27 (P): CA 63.000 63.000 62.334 0.666 RESID 27 (P): CB 32.400 32.400 30.554 1.846 RESID 28 (K): N 122.600 122.600 124.098 -1.498 RESID 28 (K): HA 4.220 4.220 4.048 0.172 RESID 28 (K): C 175.600 175.600 175.849 -0.249 RESID 28 (K): CA 56.500 56.500 57.094 -0.595 RESID 28 (K): CB 33.100 33.100 33.178 -0.078 RESID 28 (K): H 8.410 8.410 8.013 0.397 RESID 29 (K): N 123.700 123.700 121.839 1.861 RESID 29 (K): HA 4.320 4.320 3.746 0.574 RESID 29 (K): C 175.800 175.800 173.797 2.003 RESID 29 (K): CA 55.300 55.300 53.993 1.307 RESID 29 (K): CB 33.900 33.900 33.829 0.071 RESID 29 (K): H 8.290 8.290 7.839 0.451 RESID 30 (V): N 122.800 122.800 120.013 2.787 RESID 30 (V): HA 3.830 3.830 3.859 -0.029 RESID 30 (V): C 174.400 174.400 175.453 -1.053 RESID 30 (V): CA 62.200 62.200 62.888 -0.688 RESID 30 (V): CB 33.400 33.400 32.811 0.589 RESID 30 (V): H 8.010 8.010 8.068 -0.058 RESID 31 (D): N 126.200 126.200 127.982 -1.782 RESID 31 (D): HA 4.820 4.820 4.583 0.237 RESID 31 (D): C 176.800 176.800 175.723 1.077 RESID 31 (D): CA 52.200 52.200 54.550 -2.350 RESID 31 (D): CB 41.000 41.000 40.514 0.486 RESID 31 (D): H 8.580 8.580 8.522 0.058 RESID 32 (C): N 121.600 121.600 125.042 -3.442 RESID 32 (C): HA 5.050 5.050 4.794 0.256 RESID 32 (C): C 176.800 176.800 176.309 0.491 RESID 32 (C): CA 53.400 53.400 58.457 -5.057 RESID 32 (C): CB 33.400 33.400 27.263 6.137 RESID 32 (C): H 9.070 9.070 8.230 0.840 RESID 33 (S): N 118.000 118.000 118.240 -0.240 RESID 33 (S): HA 4.030 4.030 4.205 -0.175 RESID 33 (S): C 177.100 177.100 176.568 0.532 RESID 33 (S): CA 62.400 62.400 62.207 0.193 RESID 33 (S): CB 62.600 62.600 62.841 -0.241 RESID 33 (S): H 8.760 8.760 8.389 0.371 RESID 34 (I): N 117.700 117.700 116.989 0.711 RESID 34 (I): HA 3.990 3.990 3.785 0.205 RESID 34 (I): C 176.600 176.600 176.297 0.303 RESID 34 (I): CA 63.500 63.500 64.201 -0.701 RESID 34 (I): CB 37.400 37.400 37.079 0.321 RESID 34 (I): H 7.200 7.200 8.626 -1.426 RESID 35 (Y): N 118.000 118.000 118.015 -0.015 RESID 35 (Y): HA 4.610 4.610 4.828 -0.218 RESID 35 (Y): C 176.300 176.300 177.563 -1.263 RESID 35 (Y): CA 58.800 58.800 59.225 -0.425 RESID 35 (Y): CB 37.600 37.600 38.301 -0.701 RESID 35 (Y): H 7.470 7.470 7.804 -0.334 RESID 36 (K): N 119.200 119.200 118.909 0.291 RESID 36 (K): HA 4.230 4.230 4.100 0.130 RESID 36 (K): C 176.300 176.300 177.105 -0.805 RESID 36 (K): CA 58.700 58.700 58.219 0.481 RESID 36 (K): CB 32.300 32.300 32.008 0.292 RESID 36 (K): H 7.590 7.590 7.511 0.079 RESID 37 (K): N 115.100 115.100 114.657 0.443 RESID 37 (K): HA 4.150 4.150 4.101 0.049 RESID 37 (K): C 175.500 175.500 176.374 -0.874 RESID 37 (K): CA 56.700 56.700 56.771 -0.071 RESID 37 (K): CB 31.700 31.700 31.655 0.045 RESID 37 (K): H 7.410 7.410 7.727 -0.317 RESID 38 (Y): N 120.200 120.200 120.943 -0.743 RESID 38 (Y): HA 4.810 4.810 4.793 0.017 RESID 38 (Y): C 173.600 173.600 173.640 -0.040 RESID 38 (Y): CA 56.500 56.500 54.870 1.630 RESID 38 (Y): CB 38.200 38.200 38.695 -0.495 RESID 38 (Y): H 7.390 7.390 7.688 -0.298 RESID 39 (P): HA 4.580 4.580 4.468 0.112 RESID 39 (P): C 179.000 179.000 177.993 1.007 RESID 39 (P): CA 63.100 63.100 62.907 0.193 RESID 39 (P): CB 31.700 31.700 32.431 -0.731 RESID 40 (V): N 123.200 123.200 121.168 2.032 RESID 40 (V): HA 4.020 4.020 3.720 0.300 RESID 40 (V): C 176.400 176.400 176.516 -0.116 RESID 40 (V): CA 64.700 64.700 64.791 -0.091 RESID 40 (V): CB 32.000 32.000 31.174 0.826 RESID 40 (V): H 8.400 8.400 8.310 0.090 RESID 41 (V): N 110.600 110.600 110.235 0.365 RESID 41 (V): HA 4.210 4.210 4.182 0.028 RESID 41 (V): C 175.600 175.600 175.654 -0.054 RESID 41 (V): CA 61.500 61.500 62.671 -1.171 RESID 41 (V): CB 31.800 31.800 31.850 -0.050 RESID 41 (V): H 7.140 7.140 7.507 -0.367 RESID 42 (A): N 126.600 126.600 124.212 2.388 RESID 42 (A): HA 4.490 4.490 4.612 -0.122 RESID 42 (A): C 175.700 175.700 175.799 -0.099 RESID 42 (A): CA 51.400 51.400 51.064 0.336 RESID 42 (A): CB 19.100 19.100 19.567 -0.467 RESID 42 (A): H 8.280 8.280 7.663 0.617 RESID 43 (I): N 123.300 123.300 124.319 -1.019 RESID 43 (I): HA 3.840 3.840 4.286 -0.446 RESID 43 (I): C 174.900 174.900 173.493 1.407 RESID 43 (I): CA 59.500 59.500 57.746 1.754 RESID 43 (I): CB 39.000 39.000 39.908 -0.908 RESID 43 (I): H 7.970 7.970 7.989 -0.020 RESID 44 (P): HA 4.480 4.480 4.330 0.150 RESID 44 (P): C 175.900 175.900 175.462 0.438 RESID 44 (P): CA 61.800 61.800 62.515 -0.715 RESID 44 (P): CB 30.400 30.400 31.745 -1.345 RESID 45 (C): N 120.500 120.500 121.223 -0.723 RESID 45 (C): HA 5.390 5.390 4.561 0.829 RESID 45 (C): CA 49.900 49.900 56.256 -6.356 RESID 45 (C): CB 35.400 35.400 28.410 6.990 RESID 45 (C): H 8.290 8.290 8.247 0.043 RESID 46 (P): HA 4.650 4.650 4.576 0.074 RESID 46 (P): C 177.000 177.000 176.254 0.746 RESID 46 (P): CA 62.400 62.400 62.675 -0.274 RESID 46 (P): CB 32.900 32.900 32.507 0.394 RESID 47 (I): N 116.600 116.600 113.329 3.271 RESID 47 (I): HA 4.360 4.360 4.218 0.142 RESID 47 (I): C 176.200 176.200 175.825 0.375 RESID 47 (I): CA 61.300 61.300 61.494 -0.194 RESID 47 (I): CB 38.000 38.000 37.738 0.262 RESID 47 (I): H 8.590 8.590 8.097 0.493 RESID 48 (T): N 114.700 114.700 118.724 -4.024 RESID 48 (T): HA 3.890 3.890 4.225 -0.335 RESID 48 (T): C 173.200 173.200 173.401 -0.201 RESID 48 (T): CA 62.600 62.600 63.203 -0.604 RESID 48 (T): CB 70.000 70.000 68.612 1.387 RESID 48 (T): H 7.130 7.130 7.707 -0.577 RESID 49 (Y): N 129.100 129.100 129.164 -0.064 RESID 49 (Y): HA 4.960 4.960 4.687 0.273 RESID 49 (Y): C 173.900 173.900 174.689 -0.789 RESID 49 (Y): CA 57.600 57.600 57.899 -0.299 RESID 49 (Y): CB 38.000 38.000 39.653 -1.653 RESID 49 (Y): H 9.020 9.020 8.613 0.407 RESID 50 (L): N 131.700 131.700 130.120 1.580 RESID 50 (L): HA 4.560 4.560 4.855 -0.295 RESID 50 (L): C 172.200 172.200 174.508 -2.308 RESID 50 (L): CA 52.600 52.600 51.513 1.087 RESID 50 (L): CB 42.900 42.900 44.581 -1.681 RESID 50 (L): H 8.600 8.600 8.637 -0.037 RESID 51 (P): HA 4.440 4.440 4.789 -0.349 RESID 51 (P): C 176.800 176.800 176.534 0.266 RESID 51 (P): CA 62.700 62.700 62.676 0.024 RESID 51 (P): CB 32.900 32.900 31.130 1.770 RESID 52 (V): N 110.700 110.700 117.306 -6.606 RESID 52 (V): HA 4.720 4.720 4.663 0.057 RESID 52 (V): C 172.600 172.600 173.693 -1.093 RESID 52 (V): CA 59.600 59.600 59.157 0.443 RESID 52 (V): CB 35.700 35.700 35.486 0.214 RESID 52 (V): H 8.230 8.230 8.255 -0.025 RESID 53 (C): N 122.200 122.200 121.991 0.209 RESID 53 (C): HA 5.090 5.090 5.262 -0.172 RESID 53 (C): C 175.600 175.600 175.061 0.539 RESID 53 (C): CA 54.500 54.500 56.199 -1.699 RESID 53 (C): CB 39.300 39.300 28.373 10.927 RESID 53 (C): H 8.550 8.550 8.510 0.040 RESID 54 (G): N 115.900 115.900 113.885 2.015 RESID 54 (G): C 174.500 174.500 175.132 -0.632 RESID 54 (G): CA 44.700 44.700 43.895 0.805 RESID 54 (G): H 9.060 9.060 9.213 -0.153 RESID 55 (S): N 113.400 113.400 117.317 -3.917 RESID 55 (S): HA 3.760 3.760 4.000 -0.240 RESID 55 (S): C 173.300 173.300 174.843 -1.543 RESID 55 (S): CA 60.400 60.400 61.492 -1.092 RESID 55 (S): CB 62.300 62.300 63.079 -0.779 RESID 55 (S): H 9.270 9.270 8.645 0.625 RESID 56 (D): N 121.100 121.100 118.419 2.681 RESID 56 (D): HA 4.340 4.340 4.700 -0.360 RESID 56 (D): C 175.600 175.600 175.531 0.069 RESID 56 (D): CA 53.100 53.100 53.803 -0.703 RESID 56 (D): CB 39.600 39.600 40.856 -1.256 RESID 56 (D): H 9.150 9.150 7.943 1.207 RESID 57 (Y): N 116.100 116.100 112.720 3.380 RESID 57 (Y): HA 4.010 4.010 4.042 -0.032 RESID 57 (Y): C 174.700 174.700 174.369 0.331 RESID 57 (Y): CA 61.000 61.000 59.472 1.528 RESID 57 (Y): CB 34.300 34.300 35.468 -1.168 RESID 57 (Y): H 8.630 8.630 7.749 0.881 RESID 58 (I): N 120.700 120.700 121.693 -0.993 RESID 58 (I): HA 4.010 4.010 4.241 -0.231 RESID 58 (I): C 174.900 174.900 175.517 -0.617 RESID 58 (I): CA 59.300 59.300 59.095 0.205 RESID 58 (I): CB 37.600 37.600 38.434 -0.834 RESID 58 (I): H 7.480 7.480 7.382 0.098 RESID 59 (T): N 123.700 123.700 124.124 -0.424 RESID 59 (T): HA 4.670 4.670 4.758 -0.088 RESID 59 (T): C 174.800 174.800 173.847 0.953 RESID 59 (T): CA 62.700 62.700 62.465 0.235 RESID 59 (T): CB 68.900 68.900 69.094 -0.194 RESID 59 (T): H 8.090 8.090 8.475 -0.385 RESID 60 (Y): N 129.700 129.700 125.443 4.257 RESID 60 (Y): HA 4.410 4.410 4.613 -0.203 RESID 60 (Y): C 177.200 177.200 176.906 0.294 RESID 60 (Y): CA 58.200 58.200 56.999 1.201 RESID 60 (Y): CB 41.800 41.800 40.857 0.943 RESID 60 (Y): H 9.550 9.550 9.092 0.458 RESID 61 (G): N 107.800 107.800 108.292 -0.492 RESID 61 (G): C 172.800 172.800 172.430 0.370 RESID 61 (G): CA 47.700 47.700 45.383 2.317 RESID 61 (G): H 9.310 9.310 8.939 0.371 RESID 62 (N): N 104.600 104.600 113.079 -8.479 RESID 62 (N): HA 4.950 4.950 5.062 -0.112 RESID 62 (N): C 176.700 176.700 175.122 1.578 RESID 62 (N): CA 52.500 52.500 51.511 0.989 RESID 62 (N): CB 39.900 39.900 39.943 -0.043 RESID 62 (N): H 7.380 7.380 7.551 -0.171 RESID 63 (E): N 118.300 118.300 119.031 -0.731 RESID 63 (E): HA 3.890 3.890 4.095 -0.205 RESID 63 (E): C 176.100 176.100 177.731 -1.631 RESID 63 (E): CA 59.700 59.700 59.554 0.146 RESID 63 (E): CB 29.800 29.800 28.795 1.005 RESID 63 (E): H 9.310 9.310 8.815 0.495 RESID 64 (C): N 121.400 121.400 121.650 -0.250 RESID 64 (C): HA 3.370 3.370 3.077 0.293 RESID 64 (C): C 177.700 177.700 176.169 1.531 RESID 64 (C): CA 60.100 60.100 61.950 -1.850 RESID 64 (C): CB 35.400 35.400 25.238 10.162 RESID 64 (C): H 8.270 8.270 8.328 -0.058 RESID 65 (H): N 121.000 121.000 118.869 2.131 RESID 65 (H): HA 4.380 4.380 4.277 0.103 RESID 65 (H): C 177.800 177.800 177.755 0.045 RESID 65 (H): CA 59.700 59.700 59.069 0.631 RESID 65 (H): CB 29.500 29.500 29.209 0.291 RESID 65 (H): H 8.120 8.120 8.583 -0.463 RESID 66 (L): N 122.300 122.300 120.978 1.322 RESID 66 (L): HA 2.850 2.850 2.937 -0.087 RESID 66 (L): C 178.300 178.300 178.357 -0.057 RESID 66 (L): CA 58.500 58.500 57.501 0.999 RESID 66 (L): CB 40.600 40.600 41.209 -0.609 RESID 66 (L): H 7.630 7.630 7.747 -0.117 RESID 67 (C): N 117.500 117.500 118.503 -1.003 RESID 67 (C): HA 4.440 4.440 3.920 0.520 RESID 67 (C): C 176.700 176.700 176.826 -0.126 RESID 67 (C): CA 56.200 56.200 62.135 -5.934 RESID 67 (C): CB 35.100 35.100 25.200 9.900 RESID 67 (C): H 8.960 8.960 8.309 0.651 RESID 68 (T): N 118.000 118.000 118.063 -0.063 RESID 68 (T): HA 3.800 3.800 3.854 -0.054 RESID 68 (T): C 175.400 175.400 176.771 -1.371 RESID 68 (T): CA 67.600 67.600 66.920 0.680 RESID 68 (T): CB 68.800 68.800 68.545 0.255 RESID 68 (T): H 8.330 8.330 8.168 0.162 RESID 69 (E): N 121.300 121.300 120.632 0.668 RESID 69 (E): HA 4.260 4.260 4.111 0.149 RESID 69 (E): C 180.000 180.000 178.825 1.175 RESID 69 (E): CA 58.200 58.200 59.067 -0.867 RESID 69 (E): CB 28.600 28.600 29.102 -0.503 RESID 69 (E): H 7.070 7.070 7.862 -0.792 RESID 70 (S): N 117.100 117.100 116.748 0.352 RESID 70 (S): HA 4.030 4.030 4.364 -0.334 RESID 70 (S): C 177.800 177.800 176.552 1.248 RESID 70 (S): CA 62.400 62.400 61.827 0.573 RESID 70 (S): CB 64.900 64.900 62.870 2.030 RESID 70 (S): H 9.040 9.040 8.084 0.956 RESID 71 (L): N 119.100 119.100 120.642 -1.542 RESID 71 (L): HA 4.200 4.200 4.007 0.193 RESID 71 (L): C 181.400 181.400 179.033 2.367 RESID 71 (L): CA 57.900 57.900 57.729 0.171 RESID 71 (L): CB 41.300 41.300 41.756 -0.456 RESID 71 (L): H 8.540 8.540 8.252 0.288 RESID 72 (K): N 121.700 121.700 119.516 2.184 RESID 72 (K): HA 4.040 4.040 4.057 -0.017 RESID 72 (K): C 177.600 177.600 178.280 -0.680 RESID 72 (K): CA 59.800 59.800 59.097 0.703 RESID 72 (K): CB 33.100 33.100 32.475 0.625 RESID 72 (K): H 8.380 8.380 7.865 0.515 RESID 73 (S): N 111.300 111.300 111.861 -0.561 RESID 73 (S): HA 4.600 4.600 4.591 0.009 RESID 73 (S): C 175.300 175.300 173.461 1.839 RESID 73 (S): CA 58.300 58.300 58.273 0.027 RESID 73 (S): CB 64.700 64.700 63.678 1.022 RESID 73 (S): H 8.150 8.150 8.353 -0.203 RESID 74 (N): N 120.000 120.000 118.627 1.373 RESID 74 (N): HA 4.510 4.510 4.410 0.100 RESID 74 (N): C 175.600 175.600 175.777 -0.177 RESID 74 (N): CA 54.500 54.500 53.891 0.609 RESID 74 (N): CB 37.100 37.100 36.861 0.238 RESID 74 (N): H 8.070 8.070 7.380 0.690 RESID 75 (G): N 103.900 103.900 106.867 -2.967 RESID 75 (G): C 174.700 174.700 173.449 1.251 RESID 75 (G): CA 45.000 45.000 46.031 -1.031 RESID 75 (G): H 8.970 8.970 8.856 0.114 RESID 76 (R): N 122.200 122.200 118.898 3.302 RESID 76 (R): HA 4.040 4.040 4.224 -0.184 RESID 76 (R): C 177.200 177.200 175.933 1.267 RESID 76 (R): CA 59.200 59.200 58.205 0.996 RESID 76 (R): CB 30.400 30.400 31.072 -0.672 RESID 76 (R): H 7.600 7.600 7.960 -0.360 RESID 77 (V): N 117.000 117.000 119.159 -2.159 RESID 77 (V): HA 3.710 3.710 4.231 -0.521 RESID 77 (V): C 174.500 174.500 174.103 0.397 RESID 77 (V): CA 63.200 63.200 60.561 2.639 RESID 77 (V): CB 32.800 32.800 32.218 0.582 RESID 77 (V): H 7.340 7.340 8.002 -0.662 RESID 78 (Q): N 125.000 125.000 127.401 -2.401 RESID 78 (Q): HA 4.480 4.480 4.682 -0.202 RESID 78 (Q): C 174.900 174.900 174.467 0.433 RESID 78 (Q): CA 52.800 52.800 53.278 -0.478 RESID 78 (Q): CB 32.600 32.600 32.684 -0.083 RESID 78 (Q): H 8.510 8.510 8.282 0.228 RESID 79 (F): N 121.400 121.400 121.908 -0.508 RESID 79 (F): HA 3.950 3.950 4.314 -0.364 RESID 79 (F): C 173.900 173.900 175.245 -1.345 RESID 79 (F): CA 60.300 60.300 59.852 0.448 RESID 79 (F): CB 39.900 39.900 39.182 0.718 RESID 79 (F): H 9.050 9.050 8.697 0.353 RESID 80 (L): N 128.900 128.900 130.093 -1.193 RESID 80 (L): HA 4.520 4.520 4.250 0.270 RESID 80 (L): C 175.700 175.700 175.684 0.016 RESID 80 (L): CA 56.000 56.000 55.669 0.331 RESID 80 (L): CB 44.400 44.400 43.358 1.042 RESID 80 (L): H 8.270 8.270 8.639 -0.369 RESID 81 (H): N 107.500 107.500 110.270 -2.770 RESID 81 (H): HA 4.370 4.370 4.567 -0.197 RESID 81 (H): C 172.000 172.000 172.584 -0.584 RESID 81 (H): CA 55.100 55.100 53.768 1.332 RESID 81 (H): CB 29.700 29.700 31.231 -1.531 RESID 81 (H): H 6.860 6.860 7.186 -0.326 RESID 82 (D): N 120.900 120.900 118.784 2.116 RESID 82 (D): HA 4.900 4.900 4.293 0.607 RESID 82 (D): C 178.500 178.500 176.964 1.536 RESID 82 (D): CA 55.600 55.600 54.292 1.308 RESID 82 (D): CB 42.400 42.400 41.866 0.534 RESID 82 (D): H 9.330 9.330 8.488 0.842 RESID 83 (G): N 114.500 114.500 110.070 4.430 RESID 83 (G): C 170.400 170.400 173.744 -3.344 RESID 83 (G): CA 44.900 44.900 44.467 0.433 RESID 83 (G): H 8.330 8.330 8.471 -0.141 RESID 84 (S): N 107.400 107.400 116.510 -9.110 RESID 84 (S): HA 4.140 4.140 4.332 -0.192 RESID 84 (S): C 176.400 176.400 175.198 1.202 RESID 84 (S): CA 58.300 58.300 58.746 -0.446 RESID 84 (S): CB 63.900 63.900 63.972 -0.072 RESID 84 (S): H 7.870 7.870 8.164 -0.294 N HA C CA CB H RESID 22 (A): 0.453 -0.859 1.260 0.899 -1.849 0.620 RESID 23 (A): 2.094 0.234 -0.218 -1.060 1.700 -0.338 RESID 24 (S): -1.838 -0.002 -0.655 0.421 -0.595 0.029 RESID 25 (L): 1.842 0.119 2.054 -0.393 1.203 -0.132 RESID 26 (S): -0.784 -0.024 0.173 -0.330 -1.586 -0.354 RESID 27 (P): ----- -0.127 0.914 0.666 1.846 ----- RESID 28 (K): -1.498 0.172 -0.249 -0.595 -0.078 0.397 RESID 29 (K): 1.861 0.574 2.003 1.307 0.071 0.451 RESID 30 (V): 2.787 -0.029 -1.053 -0.688 0.589 -0.058 RESID 31 (D): -1.782 0.237 1.077 -2.350 0.486 0.058 RESID 32 (C): -3.442 0.256 0.491 -5.057 6.137 0.840 RESID 33 (S): -0.240 -0.175 0.532 0.193 -0.241 0.371 RESID 34 (I): 0.711 0.205 0.303 -0.701 0.321 -1.426 RESID 35 (Y): -0.015 -0.218 -1.263 -0.425 -0.701 -0.334 RESID 36 (K): 0.291 0.130 -0.805 0.481 0.292 0.079 RESID 37 (K): 0.443 0.049 -0.874 -0.071 0.045 -0.317 RESID 38 (Y): -0.743 0.017 -0.040 1.630 -0.495 -0.298 RESID 39 (P): ----- 0.112 1.007 0.193 -0.731 ----- RESID 40 (V): 2.032 0.300 -0.116 -0.091 0.826 0.090 RESID 41 (V): 0.365 0.028 -0.054 -1.171 -0.050 -0.367 RESID 42 (A): 2.388 -0.122 -0.099 0.336 -0.467 0.617 RESID 43 (I): -1.019 -0.446 1.407 1.754 -0.908 -0.020 RESID 44 (P): ----- 0.150 0.438 -0.715 -1.345 ----- RESID 45 (C): -0.723 0.829 ----- -6.356 6.990 0.043 RESID 46 (P): ----- 0.074 0.746 -0.274 0.394 ----- RESID 47 (I): 3.271 0.142 0.375 -0.194 0.262 0.493 RESID 48 (T): -4.024 -0.335 -0.201 -0.604 1.387 -0.577 RESID 49 (Y): -0.064 0.273 -0.789 -0.299 -1.653 0.407 RESID 50 (L): 1.580 -0.295 -2.308 1.087 -1.681 -0.037 RESID 51 (P): ----- -0.349 0.266 0.024 1.770 ----- RESID 52 (V): -6.606 0.057 -1.093 0.443 0.214 -0.025 RESID 53 (C): 0.209 -0.172 0.539 -1.699 10.927 0.040 RESID 54 (G): 2.015 ----- -0.632 0.805 ----- -0.153 RESID 55 (S): -3.917 -0.240 -1.543 -1.092 -0.779 0.625 RESID 56 (D): 2.681 -0.360 0.069 -0.703 -1.256 1.207 RESID 57 (Y): 3.380 -0.032 0.331 1.528 -1.168 0.881 RESID 58 (I): -0.993 -0.231 -0.617 0.205 -0.834 0.098 RESID 59 (T): -0.424 -0.088 0.953 0.235 -0.194 -0.385 RESID 60 (Y): 4.257 -0.203 0.294 1.201 0.943 0.458 RESID 61 (G): -0.492 ----- 0.370 2.317 ----- 0.371 RESID 62 (N): -8.479 -0.112 1.578 0.989 -0.043 -0.171 RESID 63 (E): -0.731 -0.205 -1.631 0.146 1.005 0.495 RESID 64 (C): -0.250 0.293 1.531 -1.850 10.162 -0.058 RESID 65 (H): 2.131 0.103 0.045 0.631 0.291 -0.463 RESID 66 (L): 1.322 -0.087 -0.057 0.999 -0.609 -0.117 RESID 67 (C): -1.003 0.520 -0.126 -5.934 9.900 0.651 RESID 68 (T): -0.063 -0.054 -1.371 0.680 0.255 0.162 RESID 69 (E): 0.668 0.149 1.175 -0.867 -0.503 -0.792 RESID 70 (S): 0.352 -0.334 1.248 0.573 2.030 0.956 RESID 71 (L): -1.542 0.193 2.367 0.171 -0.456 0.288 RESID 72 (K): 2.184 -0.017 -0.680 0.703 0.625 0.515 RESID 73 (S): -0.561 0.009 1.839 0.027 1.022 -0.203 RESID 74 (N): 1.373 0.100 -0.177 0.609 0.238 0.690 RESID 75 (G): -2.967 ----- 1.251 -1.031 ----- 0.114 RESID 76 (R): 3.302 -0.184 1.267 0.996 -0.672 -0.360 RESID 77 (V): -2.159 -0.521 0.397 2.639 0.582 -0.662 RESID 78 (Q): -2.401 -0.202 0.433 -0.478 -0.083 0.228 RESID 79 (F): -0.508 -0.364 -1.345 0.448 0.718 0.353 RESID 80 (L): -1.193 0.270 0.016 0.331 1.042 -0.369 RESID 81 (H): -2.770 -0.197 -0.584 1.332 -1.531 -0.326 RESID 82 (D): 2.116 0.607 1.536 1.308 0.534 0.842 RESID 83 (G): 4.430 ----- -3.344 0.433 ----- -0.141 RESID 84 (S): -9.110 -0.192 1.202 -0.446 -0.072 -0.294 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 59 Average Difference: 0.233 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 68 Average Difference: -0.010 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 63 Average Difference: -0.173 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 64 Average Difference: 0.103 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 2.757 ppm Count: 60 Average Difference: -0.747 +/- 2.676 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 59 Average Difference: -0.082 +/- 0.481 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 122.416 -0.616 RESID 21 (E): HA 4.390 4.390 4.657 -0.267 RESID 21 (E): C 176.100 176.100 176.570 -0.470 RESID 21 (E): CA 56.200 56.200 57.010 -0.810 RESID 21 (E): CB 30.300 30.300 30.018 0.282 RESID 21 (E): H 8.860 8.860 8.736 0.124 RESID 22 (A): N 126.000 126.000 122.131 3.869 RESID 22 (A): HA 4.270 4.270 4.595 -0.325 RESID 22 (A): C 177.700 177.700 175.982 1.718 RESID 22 (A): CA 52.600 52.600 51.389 1.210 RESID 22 (A): CB 19.100 19.100 19.639 -0.539 RESID 22 (A): H 8.550 8.550 7.802 0.748 RESID 23 (A): N 123.600 123.600 121.402 2.198 RESID 23 (A): HA 4.310 4.310 4.195 0.115 RESID 23 (A): C 177.900 177.900 176.534 1.366 RESID 23 (A): CA 52.600 52.600 52.334 0.266 RESID 23 (A): CB 19.100 19.100 18.631 0.469 RESID 23 (A): H 8.400 8.400 8.099 0.301 RESID 24 (S): N 115.100 115.100 116.462 -1.362 RESID 24 (S): HA 4.440 4.440 4.623 -0.183 RESID 24 (S): C 174.500 174.500 173.431 1.069 RESID 24 (S): CA 58.200 58.200 58.170 0.030 RESID 24 (S): CB 63.800 63.800 63.983 -0.183 RESID 24 (S): H 8.300 8.300 8.297 0.003 RESID 25 (L): N 124.200 124.200 126.738 -2.538 RESID 25 (L): HA 4.430 4.430 4.390 0.040 RESID 25 (L): C 177.300 177.300 176.661 0.639 RESID 25 (L): CA 55.100 55.100 54.641 0.459 RESID 25 (L): CB 42.400 42.400 41.058 1.342 RESID 25 (L): H 8.320 8.320 8.669 -0.349 RESID 26 (S): N 118.100 118.100 121.150 -3.050 RESID 26 (S): HA 4.780 4.780 4.705 0.075 RESID 26 (S): C 172.500 172.500 173.159 -0.659 RESID 26 (S): CA 56.400 56.400 56.703 -0.303 RESID 26 (S): CB 63.300 63.300 63.515 -0.215 RESID 26 (S): H 8.330 8.330 8.112 0.218 RESID 27 (P): HA 4.470 4.470 4.508 -0.038 RESID 27 (P): C 176.600 176.600 175.989 0.611 RESID 27 (P): CA 63.000 63.000 62.619 0.381 RESID 27 (P): CB 32.400 32.400 31.430 0.970 RESID 28 (K): N 122.600 122.600 125.564 -2.964 RESID 28 (K): HA 4.220 4.220 4.163 0.057 RESID 28 (K): C 175.600 175.600 175.824 -0.224 RESID 28 (K): CA 56.500 56.500 56.642 -0.142 RESID 28 (K): CB 33.100 33.100 32.787 0.313 RESID 28 (K): H 8.410 8.410 8.181 0.229 RESID 29 (K): N 123.700 123.700 123.177 0.523 RESID 29 (K): HA 4.320 4.320 4.503 -0.183 RESID 29 (K): C 175.800 175.800 175.438 0.362 RESID 29 (K): CA 55.300 55.300 55.270 0.030 RESID 29 (K): CB 33.900 33.900 33.619 0.281 RESID 29 (K): H 8.290 8.290 8.113 0.177 RESID 30 (V): N 122.800 122.800 121.829 0.971 RESID 30 (V): HA 3.830 3.830 3.877 -0.047 RESID 30 (V): C 174.400 174.400 175.324 -0.924 RESID 30 (V): CA 62.200 62.200 61.392 0.808 RESID 30 (V): CB 33.400 33.400 33.175 0.225 RESID 30 (V): H 8.010 8.010 8.176 -0.166 RESID 31 (D): N 126.200 126.200 123.626 2.574 RESID 31 (D): HA 4.820 4.820 4.514 0.306 RESID 31 (D): C 176.800 176.800 175.733 1.067 RESID 31 (D): CA 52.200 52.200 55.038 -2.838 RESID 31 (D): CB 41.000 41.000 40.927 0.073 RESID 31 (D): H 8.580 8.580 8.422 0.158 RESID 32 (C): N 121.600 121.600 124.893 -3.293 RESID 32 (C): HA 5.050 5.050 4.809 0.241 RESID 32 (C): C 176.800 176.800 175.505 1.295 RESID 32 (C): CA 53.400 53.400 57.974 -4.574 RESID 32 (C): CB 33.400 33.400 27.561 5.839 RESID 32 (C): H 9.070 9.070 8.678 0.392 RESID 33 (S): N 118.000 118.000 118.265 -0.265 RESID 33 (S): HA 4.030 4.030 4.186 -0.156 RESID 33 (S): C 177.100 177.100 176.377 0.723 RESID 33 (S): CA 62.400 62.400 61.803 0.597 RESID 33 (S): CB 62.600 62.600 62.954 -0.354 RESID 33 (S): H 8.760 8.760 8.515 0.245 RESID 34 (I): N 117.700 117.700 117.633 0.067 RESID 34 (I): HA 3.990 3.990 3.789 0.201 RESID 34 (I): C 176.600 176.600 176.566 0.034 RESID 34 (I): CA 63.500 63.500 63.892 -0.392 RESID 34 (I): CB 37.400 37.400 37.516 -0.115 RESID 34 (I): H 7.200 7.200 8.292 -1.092 RESID 35 (Y): N 118.000 118.000 117.384 0.616 RESID 35 (Y): HA 4.610 4.610 4.832 -0.222 RESID 35 (Y): C 176.300 176.300 177.433 -1.133 RESID 35 (Y): CA 58.800 58.800 58.545 0.255 RESID 35 (Y): CB 37.600 37.600 37.976 -0.376 RESID 35 (Y): H 7.470 7.470 7.422 0.048 RESID 36 (K): N 119.200 119.200 118.377 0.823 RESID 36 (K): HA 4.230 4.230 4.164 0.066 RESID 36 (K): C 176.300 176.300 177.201 -0.901 RESID 36 (K): CA 58.700 58.700 57.353 1.347 RESID 36 (K): CB 32.300 32.300 31.581 0.719 RESID 36 (K): H 7.590 7.590 7.480 0.110 RESID 37 (K): N 115.100 115.100 116.429 -1.329 RESID 37 (K): HA 4.150 4.150 4.074 0.076 RESID 37 (K): C 175.500 175.500 176.367 -0.867 RESID 37 (K): CA 56.700 56.700 56.725 -0.025 RESID 37 (K): CB 31.700 31.700 32.318 -0.618 RESID 37 (K): H 7.410 7.410 7.477 -0.067 RESID 38 (Y): N 120.200 120.200 119.303 0.897 RESID 38 (Y): HA 4.810 4.810 4.791 0.019 RESID 38 (Y): C 173.600 173.600 173.449 0.151 RESID 38 (Y): CA 56.500 56.500 54.693 1.807 RESID 38 (Y): CB 38.200 38.200 38.600 -0.400 RESID 38 (Y): H 7.390 7.390 7.568 -0.178 RESID 39 (P): HA 4.580 4.580 4.518 0.062 RESID 39 (P): C 179.000 179.000 177.077 1.923 RESID 39 (P): CA 63.100 63.100 62.585 0.515 RESID 39 (P): CB 31.700 31.700 32.718 -1.018 RESID 40 (V): N 123.200 123.200 121.927 1.273 RESID 40 (V): HA 4.020 4.020 3.774 0.246 RESID 40 (V): C 176.400 176.400 177.177 -0.777 RESID 40 (V): CA 64.700 64.700 65.219 -0.519 RESID 40 (V): CB 32.000 32.000 31.674 0.326 RESID 40 (V): H 8.400 8.400 8.452 -0.052 RESID 41 (V): N 110.600 110.600 116.725 -6.125 RESID 41 (V): HA 4.210 4.210 4.027 0.183 RESID 41 (V): C 175.600 175.600 175.830 -0.230 RESID 41 (V): CA 61.500 61.500 63.493 -1.993 RESID 41 (V): CB 31.800 31.800 31.761 0.039 RESID 41 (V): H 7.140 7.140 7.738 -0.598 RESID 42 (A): N 126.600 126.600 123.811 2.789 RESID 42 (A): HA 4.490 4.490 4.578 -0.088 RESID 42 (A): C 175.700 175.700 175.748 -0.048 RESID 42 (A): CA 51.400 51.400 51.074 0.327 RESID 42 (A): CB 19.100 19.100 19.510 -0.410 RESID 42 (A): H 8.280 8.280 7.472 0.808 RESID 43 (I): N 123.300 123.300 124.201 -0.901 RESID 43 (I): HA 3.840 3.840 4.285 -0.445 RESID 43 (I): C 174.900 174.900 173.479 1.421 RESID 43 (I): CA 59.500 59.500 57.780 1.720 RESID 43 (I): CB 39.000 39.000 39.992 -0.992 RESID 43 (I): H 7.970 7.970 7.989 -0.019 RESID 44 (P): HA 4.480 4.480 4.309 0.171 RESID 44 (P): C 175.900 175.900 175.471 0.429 RESID 44 (P): CA 61.800 61.800 62.746 -0.946 RESID 44 (P): CB 30.400 30.400 31.670 -1.270 RESID 45 (C): N 120.500 120.500 122.102 -1.602 RESID 45 (C): HA 5.390 5.390 4.639 0.751 RESID 45 (C): CA 49.900 49.900 56.489 -6.589 RESID 45 (C): CB 35.400 35.400 28.764 6.636 RESID 45 (C): H 8.290 8.290 8.273 0.017 RESID 46 (P): HA 4.650 4.650 4.644 0.006 RESID 46 (P): C 177.000 177.000 176.932 0.068 RESID 46 (P): CA 62.400 62.400 62.602 -0.202 RESID 46 (P): CB 32.900 32.900 32.515 0.385 RESID 47 (I): N 116.600 116.600 112.360 4.240 RESID 47 (I): HA 4.360 4.360 4.272 0.088 RESID 47 (I): C 176.200 176.200 175.799 0.401 RESID 47 (I): CA 61.300 61.300 61.610 -0.310 RESID 47 (I): CB 38.000 38.000 37.719 0.281 RESID 47 (I): H 8.590 8.590 8.151 0.439 RESID 48 (T): N 114.700 114.700 117.815 -3.115 RESID 48 (T): HA 3.890 3.890 4.272 -0.382 RESID 48 (T): C 173.200 173.200 173.664 -0.464 RESID 48 (T): CA 62.600 62.600 63.345 -0.745 RESID 48 (T): CB 70.000 70.000 69.121 0.879 RESID 48 (T): H 7.130 7.130 7.634 -0.504 RESID 49 (Y): N 129.100 129.100 128.356 0.744 RESID 49 (Y): HA 4.960 4.960 4.968 -0.008 RESID 49 (Y): C 173.900 173.900 174.511 -0.611 RESID 49 (Y): CA 57.600 57.600 57.230 0.370 RESID 49 (Y): CB 38.000 38.000 39.554 -1.554 RESID 49 (Y): H 9.020 9.020 8.540 0.480 RESID 50 (L): N 131.700 131.700 130.264 1.436 RESID 50 (L): HA 4.560 4.560 4.800 -0.240 RESID 50 (L): C 172.200 172.200 174.437 -2.237 RESID 50 (L): CA 52.600 52.600 51.349 1.251 RESID 50 (L): CB 42.900 42.900 43.820 -0.920 RESID 50 (L): H 8.600 8.600 8.626 -0.026 RESID 51 (P): HA 4.440 4.440 4.646 -0.206 RESID 51 (P): C 176.800 176.800 176.583 0.217 RESID 51 (P): CA 62.700 62.700 62.632 0.068 RESID 51 (P): CB 32.900 32.900 30.940 1.960 RESID 52 (V): N 110.700 110.700 117.556 -6.856 RESID 52 (V): HA 4.720 4.720 4.563 0.157 RESID 52 (V): C 172.600 172.600 173.705 -1.105 RESID 52 (V): CA 59.600 59.600 59.291 0.309 RESID 52 (V): CB 35.700 35.700 35.640 0.060 RESID 52 (V): H 8.230 8.230 8.388 -0.158 RESID 53 (C): N 122.200 122.200 122.245 -0.045 RESID 53 (C): HA 5.090 5.090 5.352 -0.262 RESID 53 (C): C 175.600 175.600 175.046 0.554 RESID 53 (C): CA 54.500 54.500 56.245 -1.745 RESID 53 (C): CB 39.300 39.300 28.604 10.696 RESID 53 (C): H 8.550 8.550 8.395 0.155 RESID 54 (G): N 115.900 115.900 113.543 2.357 RESID 54 (G): C 174.500 174.500 174.835 -0.335 RESID 54 (G): CA 44.700 44.700 43.918 0.782 RESID 54 (G): H 9.060 9.060 8.885 0.175 RESID 55 (S): N 113.400 113.400 115.024 -1.624 RESID 55 (S): HA 3.760 3.760 3.985 -0.225 RESID 55 (S): C 173.300 173.300 174.616 -1.316 RESID 55 (S): CA 60.400 60.400 60.360 0.040 RESID 55 (S): CB 62.300 62.300 63.176 -0.876 RESID 55 (S): H 9.270 9.270 8.580 0.690 RESID 56 (D): N 121.100 121.100 119.484 1.616 RESID 56 (D): HA 4.340 4.340 4.438 -0.098 RESID 56 (D): C 175.600 175.600 175.390 0.210 RESID 56 (D): CA 53.100 53.100 53.625 -0.525 RESID 56 (D): CB 39.600 39.600 40.905 -1.305 RESID 56 (D): H 9.150 9.150 7.812 1.337 RESID 57 (Y): N 116.100 116.100 112.270 3.830 RESID 57 (Y): HA 4.010 4.010 4.097 -0.087 RESID 57 (Y): C 174.700 174.700 174.308 0.392 RESID 57 (Y): CA 61.000 61.000 59.117 1.883 RESID 57 (Y): CB 34.300 34.300 35.175 -0.875 RESID 57 (Y): H 8.630 8.630 7.603 1.027 RESID 58 (I): N 120.700 120.700 121.199 -0.499 RESID 58 (I): HA 4.010 4.010 4.182 -0.172 RESID 58 (I): C 174.900 174.900 175.434 -0.534 RESID 58 (I): CA 59.300 59.300 59.578 -0.278 RESID 58 (I): CB 37.600 37.600 38.469 -0.869 RESID 58 (I): H 7.480 7.480 7.435 0.045 RESID 59 (T): N 123.700 123.700 123.386 0.314 RESID 59 (T): HA 4.670 4.670 4.700 -0.030 RESID 59 (T): C 174.800 174.800 173.796 1.004 RESID 59 (T): CA 62.700 62.700 62.134 0.566 RESID 59 (T): CB 68.900 68.900 68.995 -0.095 RESID 59 (T): H 8.090 8.090 8.398 -0.308 RESID 60 (Y): N 129.700 129.700 126.267 3.433 RESID 60 (Y): HA 4.410 4.410 4.621 -0.211 RESID 60 (Y): C 177.200 177.200 176.944 0.256 RESID 60 (Y): CA 58.200 58.200 57.370 0.830 RESID 60 (Y): CB 41.800 41.800 40.059 1.741 RESID 60 (Y): H 9.550 9.550 9.172 0.378 RESID 61 (G): N 107.800 107.800 108.245 -0.445 RESID 61 (G): C 172.800 172.800 172.687 0.113 RESID 61 (G): CA 47.700 47.700 45.618 2.082 RESID 61 (G): H 9.310 9.310 9.012 0.298 RESID 62 (N): N 104.600 104.600 112.908 -8.308 RESID 62 (N): HA 4.950 4.950 5.103 -0.153 RESID 62 (N): C 176.700 176.700 175.353 1.347 RESID 62 (N): CA 52.500 52.500 51.892 0.608 RESID 62 (N): CB 39.900 39.900 39.707 0.193 RESID 62 (N): H 7.380 7.380 7.743 -0.363 RESID 63 (E): N 118.300 118.300 120.090 -1.790 RESID 63 (E): HA 3.890 3.890 4.130 -0.240 RESID 63 (E): C 176.100 176.100 177.605 -1.505 RESID 63 (E): CA 59.700 59.700 60.548 -0.848 RESID 63 (E): CB 29.800 29.800 29.182 0.618 RESID 63 (E): H 9.310 9.310 8.820 0.490 RESID 64 (C): N 121.400 121.400 120.700 0.700 RESID 64 (C): HA 3.370 3.370 3.156 0.214 RESID 64 (C): C 177.700 177.700 176.205 1.495 RESID 64 (C): CA 60.100 60.100 61.887 -1.787 RESID 64 (C): CB 35.400 35.400 25.229 10.171 RESID 64 (C): H 8.270 8.270 8.438 -0.168 RESID 65 (H): N 121.000 121.000 118.323 2.677 RESID 65 (H): HA 4.380 4.380 4.285 0.095 RESID 65 (H): C 177.800 177.800 177.721 0.079 RESID 65 (H): CA 59.700 59.700 58.925 0.775 RESID 65 (H): CB 29.500 29.500 29.166 0.334 RESID 65 (H): H 8.120 8.120 8.217 -0.097 RESID 66 (L): N 122.300 122.300 121.143 1.157 RESID 66 (L): HA 2.850 2.850 3.197 -0.347 RESID 66 (L): C 178.300 178.300 178.407 -0.107 RESID 66 (L): CA 58.500 58.500 57.518 0.982 RESID 66 (L): CB 40.600 40.600 41.263 -0.663 RESID 66 (L): H 7.630 7.630 7.577 0.053 RESID 67 (C): N 117.500 117.500 118.587 -1.087 RESID 67 (C): HA 4.440 4.440 3.927 0.513 RESID 67 (C): C 176.700 176.700 176.757 -0.057 RESID 67 (C): CA 56.200 56.200 62.430 -6.230 RESID 67 (C): CB 35.100 35.100 25.308 9.792 RESID 67 (C): H 8.960 8.960 8.468 0.492 RESID 68 (T): N 118.000 118.000 117.917 0.083 RESID 68 (T): HA 3.800 3.800 3.857 -0.057 RESID 68 (T): C 175.400 175.400 176.409 -1.009 RESID 68 (T): CA 67.600 67.600 67.463 0.137 RESID 68 (T): CB 68.800 68.800 68.447 0.353 RESID 68 (T): H 8.330 8.330 8.249 0.081 RESID 69 (E): N 121.300 121.300 120.961 0.339 RESID 69 (E): HA 4.260 4.260 4.113 0.147 RESID 69 (E): C 180.000 180.000 179.014 0.986 RESID 69 (E): CA 58.200 58.200 59.059 -0.858 RESID 69 (E): CB 28.600 28.600 29.331 -0.731 RESID 69 (E): H 7.070 7.070 7.964 -0.894 RESID 70 (S): N 117.100 117.100 116.580 0.520 RESID 70 (S): HA 4.030 4.030 4.271 -0.241 RESID 70 (S): C 177.800 177.800 176.573 1.227 RESID 70 (S): CA 62.400 62.400 61.966 0.434 RESID 70 (S): CB 64.900 64.900 63.009 1.891 RESID 70 (S): H 9.040 9.040 8.085 0.955 RESID 71 (L): N 119.100 119.100 121.401 -2.301 RESID 71 (L): HA 4.200 4.200 3.993 0.207 RESID 71 (L): C 181.400 181.400 179.211 2.189 RESID 71 (L): CA 57.900 57.900 57.768 0.132 RESID 71 (L): CB 41.300 41.300 41.624 -0.324 RESID 71 (L): H 8.540 8.540 8.532 0.008 RESID 72 (K): N 121.700 121.700 120.451 1.249 RESID 72 (K): HA 4.040 4.040 4.082 -0.042 RESID 72 (K): C 177.600 177.600 177.239 0.361 RESID 72 (K): CA 59.800 59.800 59.013 0.787 RESID 72 (K): CB 33.100 33.100 32.589 0.511 RESID 72 (K): H 8.380 8.380 8.403 -0.023 RESID 73 (S): N 111.300 111.300 111.930 -0.630 RESID 73 (S): HA 4.600 4.600 4.568 0.032 RESID 73 (S): C 175.300 175.300 174.423 0.877 RESID 73 (S): CA 58.300 58.300 57.497 0.803 RESID 73 (S): CB 64.700 64.700 64.243 0.457 RESID 73 (S): H 8.150 8.150 7.589 0.561 RESID 74 (N): N 120.000 120.000 120.254 -0.254 RESID 74 (N): HA 4.510 4.510 4.379 0.131 RESID 74 (N): C 175.600 175.600 175.584 0.016 RESID 74 (N): CA 54.500 54.500 54.358 0.142 RESID 74 (N): CB 37.100 37.100 37.597 -0.497 RESID 74 (N): H 8.070 8.070 8.007 0.063 RESID 75 (G): N 103.900 103.900 104.603 -0.703 RESID 75 (G): C 174.700 174.700 173.981 0.719 RESID 75 (G): CA 45.000 45.000 44.944 0.056 RESID 75 (G): H 8.970 8.970 8.584 0.386 RESID 76 (R): N 122.200 122.200 120.681 1.519 RESID 76 (R): HA 4.040 4.040 4.205 -0.165 RESID 76 (R): C 177.200 177.200 175.822 1.378 RESID 76 (R): CA 59.200 59.200 58.652 0.548 RESID 76 (R): CB 30.400 30.400 31.023 -0.623 RESID 76 (R): H 7.600 7.600 7.664 -0.064 RESID 77 (V): N 117.000 117.000 120.093 -3.093 RESID 77 (V): HA 3.710 3.710 4.326 -0.616 RESID 77 (V): C 174.500 174.500 174.466 0.034 RESID 77 (V): CA 63.200 63.200 61.684 1.516 RESID 77 (V): CB 32.800 32.800 32.916 -0.116 RESID 77 (V): H 7.340 7.340 7.398 -0.058 RESID 78 (Q): N 125.000 125.000 126.508 -1.508 RESID 78 (Q): HA 4.480 4.480 4.751 -0.271 RESID 78 (Q): C 174.900 174.900 174.509 0.391 RESID 78 (Q): CA 52.800 52.800 52.902 -0.102 RESID 78 (Q): CB 32.600 32.600 33.116 -0.516 RESID 78 (Q): H 8.510 8.510 8.945 -0.435 RESID 79 (F): N 121.400 121.400 120.381 1.019 RESID 79 (F): HA 3.950 3.950 4.367 -0.417 RESID 79 (F): C 173.900 173.900 174.662 -0.762 RESID 79 (F): CA 60.300 60.300 59.605 0.695 RESID 79 (F): CB 39.900 39.900 39.538 0.362 RESID 79 (F): H 9.050 9.050 8.693 0.357 RESID 80 (L): N 128.900 128.900 127.216 1.684 RESID 80 (L): HA 4.520 4.520 4.416 0.104 RESID 80 (L): C 175.700 175.700 175.094 0.606 RESID 80 (L): CA 56.000 56.000 55.181 0.819 RESID 80 (L): CB 44.400 44.400 43.878 0.522 RESID 80 (L): H 8.270 8.270 8.545 -0.275 RESID 81 (H): N 107.500 107.500 110.571 -3.071 RESID 81 (H): HA 4.370 4.370 4.550 -0.180 RESID 81 (H): C 172.000 172.000 172.430 -0.430 RESID 81 (H): CA 55.100 55.100 54.184 0.916 RESID 81 (H): CB 29.700 29.700 31.312 -1.612 RESID 81 (H): H 6.860 6.860 6.937 -0.077 RESID 82 (D): N 120.900 120.900 120.359 0.541 RESID 82 (D): HA 4.900 4.900 4.442 0.458 RESID 82 (D): C 178.500 178.500 177.257 1.243 RESID 82 (D): CA 55.600 55.600 55.843 -0.243 RESID 82 (D): CB 42.400 42.400 41.723 0.677 RESID 82 (D): H 9.330 9.330 8.540 0.790 RESID 83 (G): N 114.500 114.500 109.939 4.561 RESID 83 (G): C 170.400 170.400 173.639 -3.239 RESID 83 (G): CA 44.900 44.900 44.458 0.442 RESID 83 (G): H 8.330 8.330 8.314 0.016 RESID 84 (S): N 107.400 107.400 116.546 -9.146 RESID 84 (S): HA 4.140 4.140 4.251 -0.111 RESID 84 (S): C 176.400 176.400 175.602 0.798 RESID 84 (S): CA 58.300 58.300 59.070 -0.770 RESID 84 (S): CB 63.900 63.900 63.799 0.101 RESID 84 (S): H 7.870 7.870 8.410 -0.540 N HA C CA CB H RESID 22 (A): 3.869 -0.325 1.718 1.210 -0.539 0.748 RESID 23 (A): 2.198 0.115 1.366 0.266 0.469 0.301 RESID 24 (S): -1.362 -0.183 1.069 0.030 -0.183 0.003 RESID 25 (L): -2.538 0.040 0.639 0.459 1.342 -0.349 RESID 26 (S): -3.050 0.075 -0.659 -0.303 -0.215 0.218 RESID 27 (P): ----- -0.038 0.611 0.381 0.970 ----- RESID 28 (K): -2.964 0.057 -0.224 -0.142 0.313 0.229 RESID 29 (K): 0.523 -0.183 0.362 0.030 0.281 0.177 RESID 30 (V): 0.971 -0.047 -0.924 0.808 0.225 -0.166 RESID 31 (D): 2.574 0.306 1.067 -2.838 0.073 0.158 RESID 32 (C): -3.293 0.241 1.295 -4.574 5.839 0.392 RESID 33 (S): -0.265 -0.156 0.723 0.597 -0.354 0.245 RESID 34 (I): 0.067 0.201 0.034 -0.392 -0.115 -1.092 RESID 35 (Y): 0.616 -0.222 -1.133 0.255 -0.376 0.048 RESID 36 (K): 0.823 0.066 -0.901 1.347 0.719 0.110 RESID 37 (K): -1.329 0.076 -0.867 -0.025 -0.618 -0.067 RESID 38 (Y): 0.897 0.019 0.151 1.807 -0.400 -0.178 RESID 39 (P): ----- 0.062 1.923 0.515 -1.018 ----- RESID 40 (V): 1.273 0.246 -0.777 -0.519 0.326 -0.052 RESID 41 (V): -6.125 0.183 -0.230 -1.993 0.039 -0.598 RESID 42 (A): 2.789 -0.088 -0.048 0.327 -0.410 0.808 RESID 43 (I): -0.901 -0.445 1.421 1.720 -0.992 -0.019 RESID 44 (P): ----- 0.171 0.429 -0.946 -1.270 ----- RESID 45 (C): -1.602 0.751 ----- -6.589 6.636 0.017 RESID 46 (P): ----- 0.006 0.068 -0.202 0.385 ----- RESID 47 (I): 4.240 0.088 0.401 -0.310 0.281 0.439 RESID 48 (T): -3.115 -0.382 -0.464 -0.745 0.879 -0.504 RESID 49 (Y): 0.744 -0.008 -0.611 0.370 -1.554 0.480 RESID 50 (L): 1.436 -0.240 -2.237 1.251 -0.920 -0.026 RESID 51 (P): ----- -0.206 0.217 0.068 1.960 ----- RESID 52 (V): -6.856 0.157 -1.105 0.309 0.060 -0.158 RESID 53 (C): -0.045 -0.262 0.554 -1.745 10.696 0.155 RESID 54 (G): 2.357 ----- -0.335 0.782 ----- 0.175 RESID 55 (S): -1.624 -0.225 -1.316 0.040 -0.876 0.690 RESID 56 (D): 1.616 -0.098 0.210 -0.525 -1.305 1.337 RESID 57 (Y): 3.830 -0.087 0.392 1.883 -0.875 1.027 RESID 58 (I): -0.499 -0.172 -0.534 -0.278 -0.869 0.045 RESID 59 (T): 0.314 -0.030 1.004 0.566 -0.095 -0.308 RESID 60 (Y): 3.433 -0.211 0.256 0.830 1.741 0.378 RESID 61 (G): -0.445 ----- 0.113 2.082 ----- 0.298 RESID 62 (N): -8.308 -0.153 1.347 0.608 0.193 -0.363 RESID 63 (E): -1.790 -0.240 -1.505 -0.848 0.618 0.490 RESID 64 (C): 0.700 0.214 1.495 -1.787 10.171 -0.168 RESID 65 (H): 2.677 0.095 0.079 0.775 0.334 -0.097 RESID 66 (L): 1.157 -0.347 -0.107 0.982 -0.663 0.053 RESID 67 (C): -1.087 0.513 -0.057 -6.230 9.792 0.492 RESID 68 (T): 0.083 -0.057 -1.009 0.137 0.353 0.081 RESID 69 (E): 0.339 0.147 0.986 -0.858 -0.731 -0.894 RESID 70 (S): 0.520 -0.241 1.227 0.434 1.891 0.955 RESID 71 (L): -2.301 0.207 2.189 0.132 -0.324 0.008 RESID 72 (K): 1.249 -0.042 0.361 0.787 0.511 -0.023 RESID 73 (S): -0.630 0.032 0.877 0.803 0.457 0.561 RESID 74 (N): -0.254 0.131 0.016 0.142 -0.497 0.063 RESID 75 (G): -0.703 ----- 0.719 0.056 ----- 0.386 RESID 76 (R): 1.519 -0.165 1.378 0.548 -0.623 -0.064 RESID 77 (V): -3.093 -0.616 0.034 1.516 -0.116 -0.058 RESID 78 (Q): -1.508 -0.271 0.391 -0.102 -0.516 -0.435 RESID 79 (F): 1.019 -0.417 -0.762 0.695 0.362 0.357 RESID 80 (L): 1.684 0.104 0.606 0.819 0.522 -0.275 RESID 81 (H): -3.071 -0.180 -0.430 0.916 -1.612 -0.077 RESID 82 (D): 0.541 0.458 1.243 -0.243 0.677 0.790 RESID 83 (G): 4.561 ----- -3.239 0.442 ----- 0.016 RESID 84 (S): -9.146 -0.111 0.798 -0.770 0.101 -0.540 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 59 Average Difference: 0.303 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 68 Average Difference: 0.017 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 63 Average Difference: -0.156 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 64 Average Difference: 0.095 +/- 1.579 ppm DATA CS_STAT_INFO CB RMS: 2.665 ppm Count: 60 Average Difference: -0.690 +/- 2.595 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 59 Average Difference: -0.108 +/- 0.442 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 121.885 -0.085 RESID 21 (E): HA 4.390 4.390 4.515 -0.125 RESID 21 (E): C 176.100 176.100 174.947 1.153 RESID 21 (E): CA 56.200 56.200 55.708 0.492 RESID 21 (E): CB 30.300 30.300 30.818 -0.518 RESID 21 (E): H 8.860 8.860 8.158 0.702 RESID 22 (A): N 126.000 126.000 123.950 2.050 RESID 22 (A): HA 4.270 4.270 4.728 -0.458 RESID 22 (A): C 177.700 177.700 176.210 1.490 RESID 22 (A): CA 52.600 52.600 51.874 0.726 RESID 22 (A): CB 19.100 19.100 18.407 0.694 RESID 22 (A): H 8.550 8.550 8.494 0.056 RESID 23 (A): N 123.600 123.600 124.098 -0.498 RESID 23 (A): HA 4.310 4.310 4.520 -0.210 RESID 23 (A): C 177.900 177.900 178.130 -0.230 RESID 23 (A): CA 52.600 52.600 52.653 -0.053 RESID 23 (A): CB 19.100 19.100 19.678 -0.578 RESID 23 (A): H 8.400 8.400 8.097 0.303 RESID 24 (S): N 115.100 115.100 115.188 -0.088 RESID 24 (S): HA 4.440 4.440 4.405 0.035 RESID 24 (S): C 174.500 174.500 175.113 -0.613 RESID 24 (S): CA 58.200 58.200 59.468 -1.268 RESID 24 (S): CB 63.800 63.800 63.527 0.273 RESID 24 (S): H 8.300 8.300 8.505 -0.205 RESID 25 (L): N 124.200 124.200 121.712 2.488 RESID 25 (L): HA 4.430 4.430 4.557 -0.127 RESID 25 (L): C 177.300 177.300 175.104 2.196 RESID 25 (L): CA 55.100 55.100 53.508 1.592 RESID 25 (L): CB 42.400 42.400 44.860 -2.460 RESID 25 (L): H 8.320 8.320 7.402 0.917 RESID 26 (S): N 118.100 118.100 116.883 1.217 RESID 26 (S): HA 4.780 4.780 4.508 0.272 RESID 26 (S): C 172.500 172.500 172.963 -0.463 RESID 26 (S): CA 56.400 56.400 57.664 -1.264 RESID 26 (S): CB 63.300 63.300 63.095 0.205 RESID 26 (S): H 8.330 8.330 8.268 0.062 RESID 27 (P): HA 4.470 4.470 4.460 0.010 RESID 27 (P): C 176.600 176.600 175.498 1.102 RESID 27 (P): CA 63.000 63.000 62.852 0.148 RESID 27 (P): CB 32.400 32.400 32.504 -0.104 RESID 28 (K): N 122.600 122.600 123.265 -0.665 RESID 28 (K): HA 4.220 4.220 4.359 -0.139 RESID 28 (K): C 175.600 175.600 176.314 -0.714 RESID 28 (K): CA 56.500 56.500 56.520 -0.020 RESID 28 (K): CB 33.100 33.100 32.863 0.237 RESID 28 (K): H 8.410 8.410 8.429 -0.019 RESID 29 (K): N 123.700 123.700 119.646 4.054 RESID 29 (K): HA 4.320 4.320 4.336 -0.016 RESID 29 (K): C 175.800 175.800 174.347 1.453 RESID 29 (K): CA 55.300 55.300 54.503 0.797 RESID 29 (K): CB 33.900 33.900 34.013 -0.113 RESID 29 (K): H 8.290 8.290 7.943 0.347 RESID 30 (V): N 122.800 122.800 119.814 2.986 RESID 30 (V): HA 3.830 3.830 3.817 0.013 RESID 30 (V): C 174.400 174.400 174.530 -0.130 RESID 30 (V): CA 62.200 62.200 61.812 0.388 RESID 30 (V): CB 33.400 33.400 33.140 0.260 RESID 30 (V): H 8.010 8.010 7.746 0.264 RESID 31 (D): N 126.200 126.200 126.295 -0.095 RESID 31 (D): HA 4.820 4.820 4.533 0.287 RESID 31 (D): C 176.800 176.800 175.880 0.920 RESID 31 (D): CA 52.200 52.200 54.956 -2.756 RESID 31 (D): CB 41.000 41.000 40.313 0.687 RESID 31 (D): H 8.580 8.580 8.696 -0.116 RESID 32 (C): N 121.600 121.600 124.560 -2.960 RESID 32 (C): HA 5.050 5.050 4.750 0.300 RESID 32 (C): C 176.800 176.800 175.846 0.954 RESID 32 (C): CA 53.400 53.400 58.575 -5.175 RESID 32 (C): CB 33.400 33.400 27.606 5.794 RESID 32 (C): H 9.070 9.070 8.241 0.829 RESID 33 (S): N 118.000 118.000 117.365 0.635 RESID 33 (S): HA 4.030 4.030 4.145 -0.115 RESID 33 (S): C 177.100 177.100 176.454 0.646 RESID 33 (S): CA 62.400 62.400 61.560 0.840 RESID 33 (S): CB 62.600 62.600 63.010 -0.410 RESID 33 (S): H 8.760 8.760 8.332 0.428 RESID 34 (I): N 117.700 117.700 117.315 0.385 RESID 34 (I): HA 3.990 3.990 3.867 0.123 RESID 34 (I): C 176.600 176.600 176.688 -0.088 RESID 34 (I): CA 63.500 63.500 63.995 -0.495 RESID 34 (I): CB 37.400 37.400 37.499 -0.099 RESID 34 (I): H 7.200 7.200 7.912 -0.712 RESID 35 (Y): N 118.000 118.000 119.060 -1.060 RESID 35 (Y): HA 4.610 4.610 4.776 -0.166 RESID 35 (Y): C 176.300 176.300 177.716 -1.416 RESID 35 (Y): CA 58.800 58.800 60.474 -1.674 RESID 35 (Y): CB 37.600 37.600 37.991 -0.391 RESID 35 (Y): H 7.470 7.470 7.750 -0.280 RESID 36 (K): N 119.200 119.200 117.539 1.661 RESID 36 (K): HA 4.230 4.230 4.189 0.041 RESID 36 (K): C 176.300 176.300 176.946 -0.646 RESID 36 (K): CA 58.700 58.700 58.022 0.678 RESID 36 (K): CB 32.300 32.300 32.239 0.062 RESID 36 (K): H 7.590 7.590 7.448 0.142 RESID 37 (K): N 115.100 115.100 115.458 -0.358 RESID 37 (K): HA 4.150 4.150 4.059 0.091 RESID 37 (K): C 175.500 175.500 176.662 -1.162 RESID 37 (K): CA 56.700 56.700 57.005 -0.305 RESID 37 (K): CB 31.700 31.700 31.936 -0.236 RESID 37 (K): H 7.410 7.410 7.386 0.024 RESID 38 (Y): N 120.200 120.200 121.317 -1.117 RESID 38 (Y): HA 4.810 4.810 4.760 0.050 RESID 38 (Y): C 173.600 173.600 173.833 -0.233 RESID 38 (Y): CA 56.500 56.500 54.867 1.633 RESID 38 (Y): CB 38.200 38.200 37.950 0.250 RESID 38 (Y): H 7.390 7.390 7.636 -0.246 RESID 39 (P): HA 4.580 4.580 4.434 0.146 RESID 39 (P): C 179.000 179.000 177.969 1.031 RESID 39 (P): CA 63.100 63.100 63.103 -0.003 RESID 39 (P): CB 31.700 31.700 32.270 -0.570 RESID 40 (V): N 123.200 123.200 121.142 2.058 RESID 40 (V): HA 4.020 4.020 3.705 0.315 RESID 40 (V): C 176.400 176.400 176.818 -0.418 RESID 40 (V): CA 64.700 64.700 64.962 -0.262 RESID 40 (V): CB 32.000 32.000 31.064 0.936 RESID 40 (V): H 8.400 8.400 8.338 0.062 RESID 41 (V): N 110.600 110.600 111.073 -0.473 RESID 41 (V): HA 4.210 4.210 4.194 0.016 RESID 41 (V): C 175.600 175.600 175.724 -0.124 RESID 41 (V): CA 61.500 61.500 62.856 -1.356 RESID 41 (V): CB 31.800 31.800 31.441 0.359 RESID 41 (V): H 7.140 7.140 7.620 -0.480 RESID 42 (A): N 126.600 126.600 124.087 2.513 RESID 42 (A): HA 4.490 4.490 4.615 -0.125 RESID 42 (A): C 175.700 175.700 175.886 -0.186 RESID 42 (A): CA 51.400 51.400 50.959 0.441 RESID 42 (A): CB 19.100 19.100 19.364 -0.264 RESID 42 (A): H 8.280 8.280 7.643 0.637 RESID 43 (I): N 123.300 123.300 124.276 -0.976 RESID 43 (I): HA 3.840 3.840 4.294 -0.454 RESID 43 (I): C 174.900 174.900 173.556 1.344 RESID 43 (I): CA 59.500 59.500 57.759 1.741 RESID 43 (I): CB 39.000 39.000 40.019 -1.019 RESID 43 (I): H 7.970 7.970 8.002 -0.032 RESID 44 (P): HA 4.480 4.480 4.296 0.184 RESID 44 (P): C 175.900 175.900 175.516 0.384 RESID 44 (P): CA 61.800 61.800 62.729 -0.929 RESID 44 (P): CB 30.400 30.400 31.727 -1.327 RESID 45 (C): N 120.500 120.500 122.559 -2.059 RESID 45 (C): HA 5.390 5.390 4.580 0.810 RESID 45 (C): CA 49.900 49.900 56.302 -6.402 RESID 45 (C): CB 35.400 35.400 27.977 7.423 RESID 45 (C): H 8.290 8.290 8.257 0.033 RESID 46 (P): HA 4.650 4.650 4.633 0.017 RESID 46 (P): C 177.000 177.000 176.534 0.466 RESID 46 (P): CA 62.400 62.400 62.611 -0.211 RESID 46 (P): CB 32.900 32.900 32.460 0.440 RESID 47 (I): N 116.600 116.600 113.558 3.042 RESID 47 (I): HA 4.360 4.360 4.268 0.092 RESID 47 (I): C 176.200 176.200 176.128 0.072 RESID 47 (I): CA 61.300 61.300 61.886 -0.586 RESID 47 (I): CB 38.000 38.000 37.661 0.339 RESID 47 (I): H 8.590 8.590 8.187 0.403 RESID 48 (T): N 114.700 114.700 118.436 -3.736 RESID 48 (T): HA 3.890 3.890 4.200 -0.310 RESID 48 (T): C 173.200 173.200 173.256 -0.056 RESID 48 (T): CA 62.600 62.600 62.812 -0.212 RESID 48 (T): CB 70.000 70.000 69.087 0.913 RESID 48 (T): H 7.130 7.130 7.582 -0.452 RESID 49 (Y): N 129.100 129.100 128.956 0.144 RESID 49 (Y): HA 4.960 4.960 4.605 0.355 RESID 49 (Y): C 173.900 173.900 174.734 -0.834 RESID 49 (Y): CA 57.600 57.600 58.341 -0.741 RESID 49 (Y): CB 38.000 38.000 39.504 -1.504 RESID 49 (Y): H 9.020 9.020 8.624 0.396 RESID 50 (L): N 131.700 131.700 130.068 1.632 RESID 50 (L): HA 4.560 4.560 4.824 -0.264 RESID 50 (L): C 172.200 172.200 174.332 -2.132 RESID 50 (L): CA 52.600 52.600 51.631 0.969 RESID 50 (L): CB 42.900 42.900 44.421 -1.521 RESID 50 (L): H 8.600 8.600 8.574 0.026 RESID 51 (P): HA 4.440 4.440 4.688 -0.248 RESID 51 (P): C 176.800 176.800 176.497 0.303 RESID 51 (P): CA 62.700 62.700 62.888 -0.188 RESID 51 (P): CB 32.900 32.900 31.322 1.578 RESID 52 (V): N 110.700 110.700 119.751 -9.051 RESID 52 (V): HA 4.720 4.720 4.529 0.191 RESID 52 (V): C 172.600 172.600 173.807 -1.207 RESID 52 (V): CA 59.600 59.600 59.987 -0.387 RESID 52 (V): CB 35.700 35.700 35.480 0.220 RESID 52 (V): H 8.230 8.230 8.366 -0.136 RESID 53 (C): N 122.200 122.200 122.805 -0.605 RESID 53 (C): HA 5.090 5.090 5.282 -0.192 RESID 53 (C): C 175.600 175.600 175.101 0.499 RESID 53 (C): CA 54.500 54.500 55.976 -1.476 RESID 53 (C): CB 39.300 39.300 28.714 10.586 RESID 53 (C): H 8.550 8.550 8.621 -0.071 RESID 54 (G): N 115.900 115.900 113.524 2.376 RESID 54 (G): C 174.500 174.500 175.414 -0.914 RESID 54 (G): CA 44.700 44.700 44.036 0.664 RESID 54 (G): H 9.060 9.060 9.207 -0.147 RESID 55 (S): N 113.400 113.400 116.769 -3.369 RESID 55 (S): HA 3.760 3.760 4.239 -0.479 RESID 55 (S): C 173.300 173.300 174.793 -1.493 RESID 55 (S): CA 60.400 60.400 61.536 -1.136 RESID 55 (S): CB 62.300 62.300 63.058 -0.758 RESID 55 (S): H 9.270 9.270 8.668 0.602 RESID 56 (D): N 121.100 121.100 120.264 0.836 RESID 56 (D): HA 4.340 4.340 4.653 -0.313 RESID 56 (D): C 175.600 175.600 175.967 -0.367 RESID 56 (D): CA 53.100 53.100 53.253 -0.153 RESID 56 (D): CB 39.600 39.600 40.744 -1.144 RESID 56 (D): H 9.150 9.150 8.240 0.910 RESID 57 (Y): N 116.100 116.100 116.995 -0.895 RESID 57 (Y): HA 4.010 4.010 4.191 -0.181 RESID 57 (Y): C 174.700 174.700 173.929 0.771 RESID 57 (Y): CA 61.000 61.000 59.376 1.624 RESID 57 (Y): CB 34.300 34.300 36.218 -1.918 RESID 57 (Y): H 8.630 8.630 7.950 0.680 RESID 58 (I): N 120.700 120.700 121.891 -1.191 RESID 58 (I): HA 4.010 4.010 4.252 -0.242 RESID 58 (I): C 174.900 174.900 175.256 -0.356 RESID 58 (I): CA 59.300 59.300 59.217 0.083 RESID 58 (I): CB 37.600 37.600 40.182 -2.582 RESID 58 (I): H 7.480 7.480 7.420 0.060 RESID 59 (T): N 123.700 123.700 123.165 0.535 RESID 59 (T): HA 4.670 4.670 4.756 -0.086 RESID 59 (T): C 174.800 174.800 173.770 1.030 RESID 59 (T): CA 62.700 62.700 62.633 0.067 RESID 59 (T): CB 68.900 68.900 69.320 -0.420 RESID 59 (T): H 8.090 8.090 8.332 -0.242 RESID 60 (Y): N 129.700 129.700 126.014 3.686 RESID 60 (Y): HA 4.410 4.410 4.626 -0.216 RESID 60 (Y): C 177.200 177.200 176.826 0.374 RESID 60 (Y): CA 58.200 58.200 57.047 1.153 RESID 60 (Y): CB 41.800 41.800 40.931 0.869 RESID 60 (Y): H 9.550 9.550 9.233 0.317 RESID 61 (G): N 107.800 107.800 108.643 -0.843 RESID 61 (G): C 172.800 172.800 172.484 0.316 RESID 61 (G): CA 47.700 47.700 45.631 2.069 RESID 61 (G): H 9.310 9.310 8.955 0.355 RESID 62 (N): N 104.600 104.600 113.067 -8.467 RESID 62 (N): HA 4.950 4.950 5.023 -0.073 RESID 62 (N): C 176.700 176.700 175.456 1.244 RESID 62 (N): CA 52.500 52.500 51.517 0.983 RESID 62 (N): CB 39.900 39.900 39.042 0.858 RESID 62 (N): H 7.380 7.380 7.541 -0.161 RESID 63 (E): N 118.300 118.300 120.007 -1.707 RESID 63 (E): HA 3.890 3.890 3.807 0.083 RESID 63 (E): C 176.100 176.100 177.778 -1.678 RESID 63 (E): CA 59.700 59.700 60.412 -0.712 RESID 63 (E): CB 29.800 29.800 29.380 0.420 RESID 63 (E): H 9.310 9.310 8.723 0.587 RESID 64 (C): N 121.400 121.400 119.925 1.475 RESID 64 (C): HA 3.370 3.370 3.289 0.081 RESID 64 (C): C 177.700 177.700 176.667 1.033 RESID 64 (C): CA 60.100 60.100 62.250 -2.150 RESID 64 (C): CB 35.400 35.400 25.394 10.006 RESID 64 (C): H 8.270 8.270 7.548 0.722 RESID 65 (H): N 121.000 121.000 118.722 2.278 RESID 65 (H): HA 4.380 4.380 4.291 0.089 RESID 65 (H): C 177.800 177.800 177.816 -0.016 RESID 65 (H): CA 59.700 59.700 59.462 0.237 RESID 65 (H): CB 29.500 29.500 29.227 0.273 RESID 65 (H): H 8.120 8.120 7.676 0.444 RESID 66 (L): N 122.300 122.300 120.941 1.359 RESID 66 (L): HA 2.850 2.850 3.077 -0.227 RESID 66 (L): C 178.300 178.300 177.592 0.708 RESID 66 (L): CA 58.500 58.500 57.207 1.293 RESID 66 (L): CB 40.600 40.600 41.037 -0.437 RESID 66 (L): H 7.630 7.630 7.717 -0.087 RESID 67 (C): N 117.500 117.500 118.635 -1.135 RESID 67 (C): HA 4.440 4.440 3.965 0.475 RESID 67 (C): C 176.700 176.700 176.971 -0.271 RESID 67 (C): CA 56.200 56.200 62.420 -6.220 RESID 67 (C): CB 35.100 35.100 25.014 10.086 RESID 67 (C): H 8.960 8.960 8.586 0.374 RESID 68 (T): N 118.000 118.000 117.937 0.063 RESID 68 (T): HA 3.800 3.800 3.976 -0.176 RESID 68 (T): C 175.400 175.400 176.517 -1.117 RESID 68 (T): CA 67.600 67.600 67.321 0.279 RESID 68 (T): CB 68.800 68.800 68.480 0.320 RESID 68 (T): H 8.330 8.330 8.503 -0.173 RESID 69 (E): N 121.300 121.300 120.833 0.467 RESID 69 (E): HA 4.260 4.260 4.166 0.094 RESID 69 (E): C 180.000 180.000 178.986 1.014 RESID 69 (E): CA 58.200 58.200 58.913 -0.713 RESID 69 (E): CB 28.600 28.600 29.343 -0.743 RESID 69 (E): H 7.070 7.070 7.677 -0.607 RESID 70 (S): N 117.100 117.100 116.778 0.322 RESID 70 (S): HA 4.030 4.030 4.444 -0.414 RESID 70 (S): C 177.800 177.800 176.511 1.289 RESID 70 (S): CA 62.400 62.400 61.693 0.707 RESID 70 (S): CB 64.900 64.900 62.921 1.979 RESID 70 (S): H 9.040 9.040 8.133 0.907 RESID 71 (L): N 119.100 119.100 121.082 -1.982 RESID 71 (L): HA 4.200 4.200 3.971 0.229 RESID 71 (L): C 181.400 181.400 179.291 2.109 RESID 71 (L): CA 57.900 57.900 57.633 0.267 RESID 71 (L): CB 41.300 41.300 41.852 -0.552 RESID 71 (L): H 8.540 8.540 8.328 0.212 RESID 72 (K): N 121.700 121.700 118.836 2.864 RESID 72 (K): HA 4.040 4.040 4.052 -0.012 RESID 72 (K): C 177.600 177.600 178.304 -0.704 RESID 72 (K): CA 59.800 59.800 59.130 0.670 RESID 72 (K): CB 33.100 33.100 32.561 0.539 RESID 72 (K): H 8.380 8.380 8.213 0.167 RESID 73 (S): N 111.300 111.300 111.934 -0.634 RESID 73 (S): HA 4.600 4.600 4.488 0.112 RESID 73 (S): C 175.300 175.300 174.295 1.005 RESID 73 (S): CA 58.300 58.300 58.643 -0.343 RESID 73 (S): CB 64.700 64.700 63.955 0.745 RESID 73 (S): H 8.150 8.150 7.833 0.317 RESID 74 (N): N 120.000 120.000 118.211 1.789 RESID 74 (N): HA 4.510 4.510 4.454 0.056 RESID 74 (N): C 175.600 175.600 175.235 0.365 RESID 74 (N): CA 54.500 54.500 54.199 0.301 RESID 74 (N): CB 37.100 37.100 37.148 -0.048 RESID 74 (N): H 8.070 8.070 7.825 0.245 RESID 75 (G): N 103.900 103.900 103.804 0.096 RESID 75 (G): C 174.700 174.700 174.212 0.488 RESID 75 (G): CA 45.000 45.000 44.943 0.057 RESID 75 (G): H 8.970 8.970 8.575 0.395 RESID 76 (R): N 122.200 122.200 120.764 1.436 RESID 76 (R): HA 4.040 4.040 4.300 -0.260 RESID 76 (R): C 177.200 177.200 176.312 0.888 RESID 76 (R): CA 59.200 59.200 58.205 0.995 RESID 76 (R): CB 30.400 30.400 31.006 -0.606 RESID 76 (R): H 7.600 7.600 7.697 -0.097 RESID 77 (V): N 117.000 117.000 118.298 -1.298 RESID 77 (V): HA 3.710 3.710 4.272 -0.562 RESID 77 (V): C 174.500 174.500 173.728 0.772 RESID 77 (V): CA 63.200 63.200 60.981 2.219 RESID 77 (V): CB 32.800 32.800 33.630 -0.830 RESID 77 (V): H 7.340 7.340 7.507 -0.167 RESID 78 (Q): N 125.000 125.000 127.386 -2.386 RESID 78 (Q): HA 4.480 4.480 4.702 -0.222 RESID 78 (Q): C 174.900 174.900 174.016 0.884 RESID 78 (Q): CA 52.800 52.800 52.739 0.061 RESID 78 (Q): CB 32.600 32.600 33.075 -0.475 RESID 78 (Q): H 8.510 8.510 8.388 0.122 RESID 79 (F): N 121.400 121.400 121.097 0.303 RESID 79 (F): HA 3.950 3.950 4.272 -0.322 RESID 79 (F): C 173.900 173.900 174.820 -0.920 RESID 79 (F): CA 60.300 60.300 60.016 0.284 RESID 79 (F): CB 39.900 39.900 39.139 0.761 RESID 79 (F): H 9.050 9.050 8.744 0.306 RESID 80 (L): N 128.900 128.900 128.818 0.082 RESID 80 (L): HA 4.520 4.520 4.287 0.233 RESID 80 (L): C 175.700 175.700 175.160 0.540 RESID 80 (L): CA 56.000 56.000 55.222 0.778 RESID 80 (L): CB 44.400 44.400 43.809 0.591 RESID 80 (L): H 8.270 8.270 8.552 -0.282 RESID 81 (H): N 107.500 107.500 109.560 -2.060 RESID 81 (H): HA 4.370 4.370 4.405 -0.035 RESID 81 (H): C 172.000 172.000 172.306 -0.306 RESID 81 (H): CA 55.100 55.100 53.577 1.523 RESID 81 (H): CB 29.700 29.700 31.572 -1.872 RESID 81 (H): H 6.860 6.860 7.015 -0.155 RESID 82 (D): N 120.900 120.900 119.121 1.779 RESID 82 (D): HA 4.900 4.900 4.334 0.566 RESID 82 (D): C 178.500 178.500 176.697 1.803 RESID 82 (D): CA 55.600 55.600 54.249 1.351 RESID 82 (D): CB 42.400 42.400 41.538 0.862 RESID 82 (D): H 9.330 9.330 8.428 0.902 RESID 83 (G): N 114.500 114.500 107.310 7.190 RESID 83 (G): C 170.400 170.400 173.875 -3.475 RESID 83 (G): CA 44.900 44.900 44.425 0.475 RESID 83 (G): H 8.330 8.330 8.351 -0.021 RESID 84 (S): N 107.400 107.400 116.600 -9.200 RESID 84 (S): HA 4.140 4.140 4.314 -0.174 RESID 84 (S): C 176.400 176.400 175.695 0.705 RESID 84 (S): CA 58.300 58.300 58.986 -0.686 RESID 84 (S): CB 63.900 63.900 63.920 -0.020 RESID 84 (S): H 7.870 7.870 8.452 -0.582 N HA C CA CB H RESID 22 (A): 2.050 -0.458 1.490 0.726 0.694 0.056 RESID 23 (A): -0.498 -0.210 -0.230 -0.053 -0.578 0.303 RESID 24 (S): -0.088 0.035 -0.613 -1.268 0.273 -0.205 RESID 25 (L): 2.488 -0.127 2.196 1.592 -2.460 0.917 RESID 26 (S): 1.217 0.272 -0.463 -1.264 0.205 0.062 RESID 27 (P): ----- 0.010 1.102 0.148 -0.104 ----- RESID 28 (K): -0.665 -0.139 -0.714 -0.020 0.237 -0.019 RESID 29 (K): 4.054 -0.016 1.453 0.797 -0.113 0.347 RESID 30 (V): 2.986 0.013 -0.130 0.388 0.260 0.264 RESID 31 (D): -0.095 0.287 0.920 -2.756 0.687 -0.116 RESID 32 (C): -2.960 0.300 0.954 -5.175 5.794 0.829 RESID 33 (S): 0.635 -0.115 0.646 0.840 -0.410 0.428 RESID 34 (I): 0.385 0.123 -0.088 -0.495 -0.099 -0.712 RESID 35 (Y): -1.060 -0.166 -1.416 -1.674 -0.391 -0.280 RESID 36 (K): 1.661 0.041 -0.646 0.678 0.062 0.142 RESID 37 (K): -0.358 0.091 -1.162 -0.305 -0.236 0.024 RESID 38 (Y): -1.117 0.050 -0.233 1.633 0.250 -0.246 RESID 39 (P): ----- 0.146 1.031 -0.003 -0.570 ----- RESID 40 (V): 2.058 0.315 -0.418 -0.262 0.936 0.062 RESID 41 (V): -0.473 0.016 -0.124 -1.356 0.359 -0.480 RESID 42 (A): 2.513 -0.125 -0.186 0.441 -0.264 0.637 RESID 43 (I): -0.976 -0.454 1.344 1.741 -1.019 -0.032 RESID 44 (P): ----- 0.184 0.384 -0.929 -1.327 ----- RESID 45 (C): -2.059 0.810 ----- -6.402 7.423 0.033 RESID 46 (P): ----- 0.017 0.466 -0.211 0.440 ----- RESID 47 (I): 3.042 0.092 0.072 -0.586 0.339 0.403 RESID 48 (T): -3.736 -0.310 -0.056 -0.212 0.913 -0.452 RESID 49 (Y): 0.144 0.355 -0.834 -0.741 -1.504 0.396 RESID 50 (L): 1.632 -0.264 -2.132 0.969 -1.521 0.026 RESID 51 (P): ----- -0.248 0.303 -0.188 1.578 ----- RESID 52 (V): -9.051 0.191 -1.207 -0.387 0.220 -0.136 RESID 53 (C): -0.605 -0.192 0.499 -1.476 10.586 -0.071 RESID 54 (G): 2.376 ----- -0.914 0.664 ----- -0.147 RESID 55 (S): -3.369 -0.479 -1.493 -1.136 -0.758 0.602 RESID 56 (D): 0.836 -0.313 -0.367 -0.153 -1.144 0.910 RESID 57 (Y): -0.895 -0.181 0.771 1.624 -1.918 0.680 RESID 58 (I): -1.191 -0.242 -0.356 0.083 -2.582 0.060 RESID 59 (T): 0.535 -0.086 1.030 0.067 -0.420 -0.242 RESID 60 (Y): 3.686 -0.216 0.374 1.153 0.869 0.317 RESID 61 (G): -0.843 ----- 0.316 2.069 ----- 0.355 RESID 62 (N): -8.467 -0.073 1.244 0.983 0.858 -0.161 RESID 63 (E): -1.707 0.083 -1.678 -0.712 0.420 0.587 RESID 64 (C): 1.475 0.081 1.033 -2.150 10.006 0.722 RESID 65 (H): 2.278 0.089 -0.016 0.237 0.273 0.444 RESID 66 (L): 1.359 -0.227 0.708 1.293 -0.437 -0.087 RESID 67 (C): -1.135 0.475 -0.271 -6.220 10.086 0.374 RESID 68 (T): 0.063 -0.176 -1.117 0.279 0.320 -0.173 RESID 69 (E): 0.467 0.094 1.014 -0.713 -0.743 -0.607 RESID 70 (S): 0.322 -0.414 1.289 0.707 1.979 0.907 RESID 71 (L): -1.982 0.229 2.109 0.267 -0.552 0.212 RESID 72 (K): 2.864 -0.012 -0.704 0.670 0.539 0.167 RESID 73 (S): -0.634 0.112 1.005 -0.343 0.745 0.317 RESID 74 (N): 1.789 0.056 0.365 0.301 -0.048 0.245 RESID 75 (G): 0.096 ----- 0.488 0.057 ----- 0.395 RESID 76 (R): 1.436 -0.260 0.888 0.995 -0.606 -0.097 RESID 77 (V): -1.298 -0.562 0.772 2.219 -0.830 -0.167 RESID 78 (Q): -2.386 -0.222 0.884 0.061 -0.475 0.122 RESID 79 (F): 0.303 -0.322 -0.920 0.284 0.761 0.306 RESID 80 (L): 0.082 0.233 0.540 0.778 0.591 -0.282 RESID 81 (H): -2.060 -0.035 -0.306 1.523 -1.872 -0.155 RESID 82 (D): 1.779 0.566 1.803 1.351 0.862 0.902 RESID 83 (G): 7.190 ----- -3.475 0.475 ----- -0.021 RESID 84 (S): -9.200 -0.174 0.705 -0.686 -0.020 -0.582 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 59 Average Difference: 0.088 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 68 Average Difference: 0.001 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 63 Average Difference: -0.144 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 64 Average Difference: 0.145 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 2.738 ppm Count: 60 Average Difference: -0.601 +/- 2.694 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 59 Average Difference: -0.149 +/- 0.401 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 126.689 -4.889 RESID 21 (E): HA 4.390 4.390 4.512 -0.122 RESID 21 (E): C 176.100 176.100 175.495 0.605 RESID 21 (E): CA 56.200 56.200 56.034 0.166 RESID 21 (E): CB 30.300 30.300 28.695 1.605 RESID 21 (E): H 8.860 8.860 8.626 0.234 RESID 22 (A): N 126.000 126.000 126.220 -0.220 RESID 22 (A): HA 4.270 4.270 4.551 -0.281 RESID 22 (A): C 177.700 177.700 176.165 1.535 RESID 22 (A): CA 52.600 52.600 52.924 -0.324 RESID 22 (A): CB 19.100 19.100 19.311 -0.211 RESID 22 (A): H 8.550 8.550 8.198 0.352 RESID 23 (A): N 123.600 123.600 126.369 -2.769 RESID 23 (A): HA 4.310 4.310 4.446 -0.136 RESID 23 (A): C 177.900 177.900 177.212 0.688 RESID 23 (A): CA 52.600 52.600 53.033 -0.433 RESID 23 (A): CB 19.100 19.100 19.210 -0.111 RESID 23 (A): H 8.400 8.400 8.038 0.362 RESID 24 (S): N 115.100 115.100 117.245 -2.145 RESID 24 (S): HA 4.440 4.440 4.609 -0.169 RESID 24 (S): C 174.500 174.500 175.172 -0.672 RESID 24 (S): CA 58.200 58.200 58.528 -0.328 RESID 24 (S): CB 63.800 63.800 63.505 0.295 RESID 24 (S): H 8.300 8.300 8.426 -0.126 RESID 25 (L): N 124.200 124.200 118.415 5.785 RESID 25 (L): HA 4.430 4.430 3.926 0.504 RESID 25 (L): C 177.300 177.300 176.163 1.137 RESID 25 (L): CA 55.100 55.100 57.024 -1.924 RESID 25 (L): CB 42.400 42.400 40.560 1.840 RESID 25 (L): H 8.320 8.320 8.121 0.199 RESID 26 (S): N 118.100 118.100 116.143 1.957 RESID 26 (S): HA 4.780 4.780 4.827 -0.047 RESID 26 (S): C 172.500 172.500 172.765 -0.265 RESID 26 (S): CA 56.400 56.400 56.425 -0.025 RESID 26 (S): CB 63.300 63.300 63.619 -0.319 RESID 26 (S): H 8.330 8.330 7.771 0.559 RESID 27 (P): HA 4.470 4.470 4.437 0.033 RESID 27 (P): C 176.600 176.600 175.450 1.150 RESID 27 (P): CA 63.000 63.000 62.926 0.074 RESID 27 (P): CB 32.400 32.400 30.561 1.839 RESID 28 (K): N 122.600 122.600 124.774 -2.174 RESID 28 (K): HA 4.220 4.220 4.425 -0.205 RESID 28 (K): C 175.600 175.600 174.799 0.801 RESID 28 (K): CA 56.500 56.500 55.917 0.583 RESID 28 (K): CB 33.100 33.100 33.652 -0.552 RESID 28 (K): H 8.410 8.410 8.250 0.160 RESID 29 (K): N 123.700 123.700 123.079 0.621 RESID 29 (K): HA 4.320 4.320 3.954 0.366 RESID 29 (K): C 175.800 175.800 174.306 1.494 RESID 29 (K): CA 55.300 55.300 54.745 0.555 RESID 29 (K): CB 33.900 33.900 35.891 -1.991 RESID 29 (K): H 8.290 8.290 8.053 0.237 RESID 30 (V): N 122.800 122.800 120.922 1.878 RESID 30 (V): HA 3.830 3.830 3.798 0.032 RESID 30 (V): C 174.400 174.400 174.999 -0.599 RESID 30 (V): CA 62.200 62.200 62.505 -0.305 RESID 30 (V): CB 33.400 33.400 32.543 0.857 RESID 30 (V): H 8.010 8.010 8.229 -0.219 RESID 31 (D): N 126.200 126.200 127.683 -1.483 RESID 31 (D): HA 4.820 4.820 4.563 0.257 RESID 31 (D): C 176.800 176.800 175.845 0.955 RESID 31 (D): CA 52.200 52.200 54.709 -2.509 RESID 31 (D): CB 41.000 41.000 40.894 0.106 RESID 31 (D): H 8.580 8.580 8.554 0.026 RESID 32 (C): N 121.600 121.600 125.686 -4.086 RESID 32 (C): HA 5.050 5.050 4.682 0.368 RESID 32 (C): C 176.800 176.800 176.246 0.554 RESID 32 (C): CA 53.400 53.400 58.571 -5.171 RESID 32 (C): CB 33.400 33.400 26.704 6.696 RESID 32 (C): H 9.070 9.070 8.709 0.361 RESID 33 (S): N 118.000 118.000 117.848 0.152 RESID 33 (S): HA 4.030 4.030 4.188 -0.158 RESID 33 (S): C 177.100 177.100 176.235 0.865 RESID 33 (S): CA 62.400 62.400 61.477 0.923 RESID 33 (S): CB 62.600 62.600 62.947 -0.347 RESID 33 (S): H 8.760 8.760 8.319 0.441 RESID 34 (I): N 117.700 117.700 116.032 1.668 RESID 34 (I): HA 3.990 3.990 3.672 0.318 RESID 34 (I): C 176.600 176.600 175.945 0.655 RESID 34 (I): CA 63.500 63.500 63.857 -0.357 RESID 34 (I): CB 37.400 37.400 37.523 -0.123 RESID 34 (I): H 7.200 7.200 8.025 -0.825 RESID 35 (Y): N 118.000 118.000 116.803 1.197 RESID 35 (Y): HA 4.610 4.610 4.758 -0.148 RESID 35 (Y): C 176.300 176.300 177.804 -1.504 RESID 35 (Y): CA 58.800 58.800 58.394 0.406 RESID 35 (Y): CB 37.600 37.600 39.126 -1.526 RESID 35 (Y): H 7.470 7.470 7.279 0.191 RESID 36 (K): N 119.200 119.200 121.546 -2.346 RESID 36 (K): HA 4.230 4.230 4.170 0.060 RESID 36 (K): C 176.300 176.300 177.194 -0.894 RESID 36 (K): CA 58.700 58.700 58.330 0.370 RESID 36 (K): CB 32.300 32.300 32.077 0.223 RESID 36 (K): H 7.590 7.590 7.914 -0.324 RESID 37 (K): N 115.100 115.100 116.278 -1.178 RESID 37 (K): HA 4.150 4.150 4.023 0.127 RESID 37 (K): C 175.500 175.500 176.672 -1.172 RESID 37 (K): CA 56.700 56.700 57.465 -0.765 RESID 37 (K): CB 31.700 31.700 32.294 -0.594 RESID 37 (K): H 7.410 7.410 7.436 -0.026 RESID 38 (Y): N 120.200 120.200 119.414 0.786 RESID 38 (Y): HA 4.810 4.810 4.751 0.059 RESID 38 (Y): C 173.600 173.600 173.812 -0.212 RESID 38 (Y): CA 56.500 56.500 54.520 1.980 RESID 38 (Y): CB 38.200 38.200 38.139 0.061 RESID 38 (Y): H 7.390 7.390 7.584 -0.194 RESID 39 (P): HA 4.580 4.580 4.468 0.112 RESID 39 (P): C 179.000 179.000 177.771 1.229 RESID 39 (P): CA 63.100 63.100 62.586 0.514 RESID 39 (P): CB 31.700 31.700 32.816 -1.116 RESID 40 (V): N 123.200 123.200 123.044 0.156 RESID 40 (V): HA 4.020 4.020 3.835 0.185 RESID 40 (V): C 176.400 176.400 176.201 0.199 RESID 40 (V): CA 64.700 64.700 65.043 -0.343 RESID 40 (V): CB 32.000 32.000 31.902 0.098 RESID 40 (V): H 8.400 8.400 8.551 -0.151 RESID 41 (V): N 110.600 110.600 112.792 -2.192 RESID 41 (V): HA 4.210 4.210 4.080 0.130 RESID 41 (V): C 175.600 175.600 176.242 -0.642 RESID 41 (V): CA 61.500 61.500 63.556 -2.055 RESID 41 (V): CB 31.800 31.800 31.127 0.673 RESID 41 (V): H 7.140 7.140 7.735 -0.595 RESID 42 (A): N 126.600 126.600 124.580 2.020 RESID 42 (A): HA 4.490 4.490 4.606 -0.116 RESID 42 (A): C 175.700 175.700 175.746 -0.046 RESID 42 (A): CA 51.400 51.400 51.277 0.123 RESID 42 (A): CB 19.100 19.100 19.702 -0.602 RESID 42 (A): H 8.280 8.280 7.763 0.517 RESID 43 (I): N 123.300 123.300 124.163 -0.863 RESID 43 (I): HA 3.840 3.840 4.293 -0.453 RESID 43 (I): C 174.900 174.900 173.776 1.124 RESID 43 (I): CA 59.500 59.500 57.789 1.711 RESID 43 (I): CB 39.000 39.000 40.505 -1.505 RESID 43 (I): H 7.970 7.970 7.880 0.090 RESID 44 (P): HA 4.480 4.480 4.440 0.040 RESID 44 (P): C 175.900 175.900 175.625 0.275 RESID 44 (P): CA 61.800 61.800 62.310 -0.510 RESID 44 (P): CB 30.400 30.400 31.723 -1.323 RESID 45 (C): N 120.500 120.500 121.652 -1.152 RESID 45 (C): HA 5.390 5.390 4.562 0.828 RESID 45 (C): CA 49.900 49.900 56.408 -6.508 RESID 45 (C): CB 35.400 35.400 28.396 7.004 RESID 45 (C): H 8.290 8.290 8.367 -0.077 RESID 46 (P): HA 4.650 4.650 4.545 0.105 RESID 46 (P): C 177.000 177.000 176.700 0.300 RESID 46 (P): CA 62.400 62.400 62.803 -0.403 RESID 46 (P): CB 32.900 32.900 32.373 0.527 RESID 47 (I): N 116.600 116.600 114.611 1.989 RESID 47 (I): HA 4.360 4.360 4.270 0.090 RESID 47 (I): C 176.200 176.200 175.980 0.220 RESID 47 (I): CA 61.300 61.300 61.858 -0.558 RESID 47 (I): CB 38.000 38.000 37.841 0.159 RESID 47 (I): H 8.590 8.590 8.144 0.446 RESID 48 (T): N 114.700 114.700 117.751 -3.051 RESID 48 (T): HA 3.890 3.890 4.290 -0.400 RESID 48 (T): C 173.200 173.200 173.509 -0.309 RESID 48 (T): CA 62.600 62.600 62.569 0.031 RESID 48 (T): CB 70.000 70.000 69.341 0.659 RESID 48 (T): H 7.130 7.130 7.530 -0.400 RESID 49 (Y): N 129.100 129.100 127.984 1.116 RESID 49 (Y): HA 4.960 4.960 4.790 0.170 RESID 49 (Y): C 173.900 173.900 174.636 -0.736 RESID 49 (Y): CA 57.600 57.600 58.000 -0.400 RESID 49 (Y): CB 38.000 38.000 39.066 -1.066 RESID 49 (Y): H 9.020 9.020 8.603 0.417 RESID 50 (L): N 131.700 131.700 130.419 1.281 RESID 50 (L): HA 4.560 4.560 4.862 -0.302 RESID 50 (L): C 172.200 172.200 174.480 -2.280 RESID 50 (L): CA 52.600 52.600 51.548 1.052 RESID 50 (L): CB 42.900 42.900 44.019 -1.119 RESID 50 (L): H 8.600 8.600 8.697 -0.097 RESID 51 (P): HA 4.440 4.440 4.712 -0.272 RESID 51 (P): C 176.800 176.800 176.552 0.248 RESID 51 (P): CA 62.700 62.700 62.617 0.083 RESID 51 (P): CB 32.900 32.900 31.029 1.871 RESID 52 (V): N 110.700 110.700 117.325 -6.625 RESID 52 (V): HA 4.720 4.720 4.534 0.186 RESID 52 (V): C 172.600 172.600 173.837 -1.237 RESID 52 (V): CA 59.600 59.600 59.136 0.463 RESID 52 (V): CB 35.700 35.700 35.340 0.360 RESID 52 (V): H 8.230 8.230 8.280 -0.050 RESID 53 (C): N 122.200 122.200 122.073 0.127 RESID 53 (C): HA 5.090 5.090 5.210 -0.120 RESID 53 (C): C 175.600 175.600 174.992 0.608 RESID 53 (C): CA 54.500 54.500 56.275 -1.775 RESID 53 (C): CB 39.300 39.300 28.318 10.982 RESID 53 (C): H 8.550 8.550 8.350 0.200 RESID 54 (G): N 115.900 115.900 113.599 2.301 RESID 54 (G): C 174.500 174.500 175.253 -0.753 RESID 54 (G): CA 44.700 44.700 43.884 0.816 RESID 54 (G): H 9.060 9.060 8.911 0.149 RESID 55 (S): N 113.400 113.400 117.011 -3.611 RESID 55 (S): HA 3.760 3.760 3.974 -0.214 RESID 55 (S): C 173.300 173.300 174.635 -1.335 RESID 55 (S): CA 60.400 60.400 61.488 -1.088 RESID 55 (S): CB 62.300 62.300 62.953 -0.653 RESID 55 (S): H 9.270 9.270 8.647 0.623 RESID 56 (D): N 121.100 121.100 118.551 2.549 RESID 56 (D): HA 4.340 4.340 4.492 -0.152 RESID 56 (D): C 175.600 175.600 175.394 0.206 RESID 56 (D): CA 53.100 53.100 53.640 -0.540 RESID 56 (D): CB 39.600 39.600 40.836 -1.236 RESID 56 (D): H 9.150 9.150 7.903 1.247 RESID 57 (Y): N 116.100 116.100 112.405 3.695 RESID 57 (Y): HA 4.010 4.010 4.096 -0.086 RESID 57 (Y): C 174.700 174.700 174.257 0.443 RESID 57 (Y): CA 61.000 61.000 59.262 1.738 RESID 57 (Y): CB 34.300 34.300 35.236 -0.936 RESID 57 (Y): H 8.630 8.630 7.729 0.901 RESID 58 (I): N 120.700 120.700 119.974 0.726 RESID 58 (I): HA 4.010 4.010 4.209 -0.199 RESID 58 (I): C 174.900 174.900 175.377 -0.477 RESID 58 (I): CA 59.300 59.300 59.266 0.034 RESID 58 (I): CB 37.600 37.600 38.632 -1.032 RESID 58 (I): H 7.480 7.480 7.452 0.028 RESID 59 (T): N 123.700 123.700 122.885 0.815 RESID 59 (T): HA 4.670 4.670 4.689 -0.019 RESID 59 (T): C 174.800 174.800 173.755 1.045 RESID 59 (T): CA 62.700 62.700 62.162 0.538 RESID 59 (T): CB 68.900 68.900 69.239 -0.339 RESID 59 (T): H 8.090 8.090 8.322 -0.232 RESID 60 (Y): N 129.700 129.700 125.675 4.025 RESID 60 (Y): HA 4.410 4.410 4.663 -0.253 RESID 60 (Y): C 177.200 177.200 176.828 0.372 RESID 60 (Y): CA 58.200 58.200 57.165 1.035 RESID 60 (Y): CB 41.800 41.800 40.488 1.312 RESID 60 (Y): H 9.550 9.550 9.086 0.464 RESID 61 (G): N 107.800 107.800 108.280 -0.480 RESID 61 (G): C 172.800 172.800 172.620 0.180 RESID 61 (G): CA 47.700 47.700 45.607 2.093 RESID 61 (G): H 9.310 9.310 8.990 0.320 RESID 62 (N): N 104.600 104.600 113.256 -8.656 RESID 62 (N): HA 4.950 4.950 5.060 -0.110 RESID 62 (N): C 176.700 176.700 175.143 1.557 RESID 62 (N): CA 52.500 52.500 51.665 0.835 RESID 62 (N): CB 39.900 39.900 39.805 0.095 RESID 62 (N): H 7.380 7.380 7.667 -0.287 RESID 63 (E): N 118.300 118.300 120.167 -1.867 RESID 63 (E): HA 3.890 3.890 4.128 -0.238 RESID 63 (E): C 176.100 176.100 177.213 -1.113 RESID 63 (E): CA 59.700 59.700 59.265 0.435 RESID 63 (E): CB 29.800 29.800 28.580 1.220 RESID 63 (E): H 9.310 9.310 8.767 0.543 RESID 64 (C): N 121.400 121.400 121.569 -0.169 RESID 64 (C): HA 3.370 3.370 3.513 -0.143 RESID 64 (C): C 177.700 177.700 176.313 1.387 RESID 64 (C): CA 60.100 60.100 61.824 -1.724 RESID 64 (C): CB 35.400 35.400 25.367 10.033 RESID 64 (C): H 8.270 8.270 8.423 -0.153 RESID 65 (H): N 121.000 121.000 118.902 2.098 RESID 65 (H): HA 4.380 4.380 4.265 0.115 RESID 65 (H): C 177.800 177.800 177.682 0.118 RESID 65 (H): CA 59.700 59.700 59.059 0.642 RESID 65 (H): CB 29.500 29.500 29.147 0.353 RESID 65 (H): H 8.120 8.120 8.210 -0.090 RESID 66 (L): N 122.300 122.300 121.011 1.289 RESID 66 (L): HA 2.850 2.850 3.308 -0.458 RESID 66 (L): C 178.300 178.300 178.527 -0.227 RESID 66 (L): CA 58.500 58.500 57.681 0.819 RESID 66 (L): CB 40.600 40.600 41.352 -0.752 RESID 66 (L): H 7.630 7.630 7.760 -0.130 RESID 67 (C): N 117.500 117.500 118.283 -0.783 RESID 67 (C): HA 4.440 4.440 3.964 0.476 RESID 67 (C): C 176.700 176.700 176.925 -0.225 RESID 67 (C): CA 56.200 56.200 62.466 -6.266 RESID 67 (C): CB 35.100 35.100 25.310 9.790 RESID 67 (C): H 8.960 8.960 8.695 0.265 RESID 68 (T): N 118.000 118.000 116.933 1.067 RESID 68 (T): HA 3.800 3.800 3.938 -0.138 RESID 68 (T): C 175.400 175.400 176.877 -1.477 RESID 68 (T): CA 67.600 67.600 67.058 0.542 RESID 68 (T): CB 68.800 68.800 68.039 0.761 RESID 68 (T): H 8.330 8.330 8.199 0.131 RESID 69 (E): N 121.300 121.300 120.992 0.308 RESID 69 (E): HA 4.260 4.260 4.156 0.104 RESID 69 (E): C 180.000 180.000 179.226 0.774 RESID 69 (E): CA 58.200 58.200 58.771 -0.571 RESID 69 (E): CB 28.600 28.600 28.539 0.061 RESID 69 (E): H 7.070 7.070 7.980 -0.910 RESID 70 (S): N 117.100 117.100 116.710 0.390 RESID 70 (S): HA 4.030 4.030 4.397 -0.367 RESID 70 (S): C 177.800 177.800 176.634 1.166 RESID 70 (S): CA 62.400 62.400 61.499 0.901 RESID 70 (S): CB 64.900 64.900 62.986 1.915 RESID 70 (S): H 9.040 9.040 8.199 0.841 RESID 71 (L): N 119.100 119.100 121.770 -2.670 RESID 71 (L): HA 4.200 4.200 4.072 0.128 RESID 71 (L): C 181.400 181.400 178.817 2.583 RESID 71 (L): CA 57.900 57.900 57.775 0.125 RESID 71 (L): CB 41.300 41.300 41.903 -0.603 RESID 71 (L): H 8.540 8.540 8.485 0.055 RESID 72 (K): N 121.700 121.700 119.262 2.438 RESID 72 (K): HA 4.040 4.040 4.061 -0.021 RESID 72 (K): C 177.600 177.600 178.365 -0.765 RESID 72 (K): CA 59.800 59.800 59.061 0.739 RESID 72 (K): CB 33.100 33.100 32.806 0.294 RESID 72 (K): H 8.380 8.380 8.243 0.137 RESID 73 (S): N 111.300 111.300 112.316 -1.016 RESID 73 (S): HA 4.600 4.600 4.390 0.210 RESID 73 (S): C 175.300 175.300 174.816 0.484 RESID 73 (S): CA 58.300 58.300 58.570 -0.270 RESID 73 (S): CB 64.700 64.700 64.333 0.367 RESID 73 (S): H 8.150 8.150 8.077 0.073 RESID 74 (N): N 120.000 120.000 121.195 -1.195 RESID 74 (N): HA 4.510 4.510 4.401 0.109 RESID 74 (N): C 175.600 175.600 175.020 0.580 RESID 74 (N): CA 54.500 54.500 53.974 0.526 RESID 74 (N): CB 37.100 37.100 36.858 0.242 RESID 74 (N): H 8.070 8.070 7.821 0.249 RESID 75 (G): N 103.900 103.900 107.185 -3.285 RESID 75 (G): C 174.700 174.700 174.261 0.439 RESID 75 (G): CA 45.000 45.000 45.696 -0.696 RESID 75 (G): H 8.970 8.970 8.674 0.296 RESID 76 (R): N 122.200 122.200 120.404 1.796 RESID 76 (R): HA 4.040 4.040 4.216 -0.176 RESID 76 (R): C 177.200 177.200 176.019 1.181 RESID 76 (R): CA 59.200 59.200 58.109 1.091 RESID 76 (R): CB 30.400 30.400 31.116 -0.716 RESID 76 (R): H 7.600 7.600 7.703 -0.103 RESID 77 (V): N 117.000 117.000 119.126 -2.126 RESID 77 (V): HA 3.710 3.710 4.144 -0.434 RESID 77 (V): C 174.500 174.500 173.794 0.706 RESID 77 (V): CA 63.200 63.200 61.525 1.675 RESID 77 (V): CB 32.800 32.800 32.700 0.100 RESID 77 (V): H 7.340 7.340 7.576 -0.236 RESID 78 (Q): N 125.000 125.000 127.747 -2.747 RESID 78 (Q): HA 4.480 4.480 4.675 -0.195 RESID 78 (Q): C 174.900 174.900 174.007 0.893 RESID 78 (Q): CA 52.800 52.800 52.761 0.039 RESID 78 (Q): CB 32.600 32.600 33.008 -0.408 RESID 78 (Q): H 8.510 8.510 8.038 0.472 RESID 79 (F): N 121.400 121.400 121.619 -0.219 RESID 79 (F): HA 3.950 3.950 4.498 -0.548 RESID 79 (F): C 173.900 173.900 175.067 -1.167 RESID 79 (F): CA 60.300 60.300 59.781 0.519 RESID 79 (F): CB 39.900 39.900 38.837 1.063 RESID 79 (F): H 9.050 9.050 8.744 0.306 RESID 80 (L): N 128.900 128.900 129.841 -0.941 RESID 80 (L): HA 4.520 4.520 4.265 0.255 RESID 80 (L): C 175.700 175.700 175.707 -0.007 RESID 80 (L): CA 56.000 56.000 55.661 0.339 RESID 80 (L): CB 44.400 44.400 43.337 1.063 RESID 80 (L): H 8.270 8.270 8.738 -0.468 RESID 81 (H): N 107.500 107.500 109.358 -1.858 RESID 81 (H): HA 4.370 4.370 4.470 -0.100 RESID 81 (H): C 172.000 172.000 172.415 -0.415 RESID 81 (H): CA 55.100 55.100 53.804 1.296 RESID 81 (H): CB 29.700 29.700 31.038 -1.338 RESID 81 (H): H 6.860 6.860 7.032 -0.172 RESID 82 (D): N 120.900 120.900 120.101 0.799 RESID 82 (D): HA 4.900 4.900 4.357 0.543 RESID 82 (D): C 178.500 178.500 177.038 1.462 RESID 82 (D): CA 55.600 55.600 55.534 0.066 RESID 82 (D): CB 42.400 42.400 42.214 0.186 RESID 82 (D): H 9.330 9.330 8.505 0.825 RESID 83 (G): N 114.500 114.500 112.775 1.725 RESID 83 (G): C 170.400 170.400 173.622 -3.222 RESID 83 (G): CA 44.900 44.900 44.327 0.573 RESID 83 (G): H 8.330 8.330 8.383 -0.053 RESID 84 (S): N 107.400 107.400 116.082 -8.682 RESID 84 (S): HA 4.140 4.140 4.284 -0.144 RESID 84 (S): C 176.400 176.400 175.307 1.093 RESID 84 (S): CA 58.300 58.300 59.311 -1.011 RESID 84 (S): CB 63.900 63.900 63.837 0.062 RESID 84 (S): H 7.870 7.870 8.195 -0.325 N HA C CA CB H RESID 22 (A): -0.220 -0.281 1.535 -0.324 -0.211 0.352 RESID 23 (A): -2.769 -0.136 0.688 -0.433 -0.111 0.362 RESID 24 (S): -2.145 -0.169 -0.672 -0.328 0.295 -0.126 RESID 25 (L): 5.785 0.504 1.137 -1.924 1.840 0.199 RESID 26 (S): 1.957 -0.047 -0.265 -0.025 -0.319 0.559 RESID 27 (P): ----- 0.033 1.150 0.074 1.839 ----- RESID 28 (K): -2.174 -0.205 0.801 0.583 -0.552 0.160 RESID 29 (K): 0.621 0.366 1.494 0.555 -1.991 0.237 RESID 30 (V): 1.878 0.032 -0.599 -0.305 0.857 -0.219 RESID 31 (D): -1.483 0.257 0.955 -2.509 0.106 0.026 RESID 32 (C): -4.086 0.368 0.554 -5.171 6.696 0.361 RESID 33 (S): 0.152 -0.158 0.865 0.923 -0.347 0.441 RESID 34 (I): 1.668 0.318 0.655 -0.357 -0.123 -0.825 RESID 35 (Y): 1.197 -0.148 -1.504 0.406 -1.526 0.191 RESID 36 (K): -2.346 0.060 -0.894 0.370 0.223 -0.324 RESID 37 (K): -1.178 0.127 -1.172 -0.765 -0.594 -0.026 RESID 38 (Y): 0.786 0.059 -0.212 1.980 0.061 -0.194 RESID 39 (P): ----- 0.112 1.229 0.514 -1.116 ----- RESID 40 (V): 0.156 0.185 0.199 -0.343 0.098 -0.151 RESID 41 (V): -2.192 0.130 -0.642 -2.055 0.673 -0.595 RESID 42 (A): 2.020 -0.116 -0.046 0.123 -0.602 0.517 RESID 43 (I): -0.863 -0.453 1.124 1.711 -1.505 0.090 RESID 44 (P): ----- 0.040 0.275 -0.510 -1.323 ----- RESID 45 (C): -1.152 0.828 ----- -6.508 7.004 -0.077 RESID 46 (P): ----- 0.105 0.300 -0.403 0.527 ----- RESID 47 (I): 1.989 0.090 0.220 -0.558 0.159 0.446 RESID 48 (T): -3.051 -0.400 -0.309 0.031 0.659 -0.400 RESID 49 (Y): 1.116 0.170 -0.736 -0.400 -1.066 0.417 RESID 50 (L): 1.281 -0.302 -2.280 1.052 -1.119 -0.097 RESID 51 (P): ----- -0.272 0.248 0.083 1.871 ----- RESID 52 (V): -6.625 0.186 -1.237 0.463 0.360 -0.050 RESID 53 (C): 0.127 -0.120 0.608 -1.775 10.982 0.200 RESID 54 (G): 2.301 ----- -0.753 0.816 ----- 0.149 RESID 55 (S): -3.611 -0.214 -1.335 -1.088 -0.653 0.623 RESID 56 (D): 2.549 -0.152 0.206 -0.540 -1.236 1.247 RESID 57 (Y): 3.695 -0.086 0.443 1.738 -0.936 0.901 RESID 58 (I): 0.726 -0.199 -0.477 0.034 -1.032 0.028 RESID 59 (T): 0.815 -0.019 1.045 0.538 -0.339 -0.232 RESID 60 (Y): 4.025 -0.253 0.372 1.035 1.312 0.464 RESID 61 (G): -0.480 ----- 0.180 2.093 ----- 0.320 RESID 62 (N): -8.656 -0.110 1.557 0.835 0.095 -0.287 RESID 63 (E): -1.867 -0.238 -1.113 0.435 1.220 0.543 RESID 64 (C): -0.169 -0.143 1.387 -1.724 10.033 -0.153 RESID 65 (H): 2.098 0.115 0.118 0.642 0.353 -0.090 RESID 66 (L): 1.289 -0.458 -0.227 0.819 -0.752 -0.130 RESID 67 (C): -0.783 0.476 -0.225 -6.266 9.790 0.265 RESID 68 (T): 1.067 -0.138 -1.477 0.542 0.761 0.131 RESID 69 (E): 0.308 0.104 0.774 -0.571 0.061 -0.910 RESID 70 (S): 0.390 -0.367 1.166 0.901 1.915 0.841 RESID 71 (L): -2.670 0.128 2.583 0.125 -0.603 0.055 RESID 72 (K): 2.438 -0.021 -0.765 0.739 0.294 0.137 RESID 73 (S): -1.016 0.210 0.484 -0.270 0.367 0.073 RESID 74 (N): -1.195 0.109 0.580 0.526 0.242 0.249 RESID 75 (G): -3.285 ----- 0.439 -0.696 ----- 0.296 RESID 76 (R): 1.796 -0.176 1.181 1.091 -0.716 -0.103 RESID 77 (V): -2.126 -0.434 0.706 1.675 0.100 -0.236 RESID 78 (Q): -2.747 -0.195 0.893 0.039 -0.408 0.472 RESID 79 (F): -0.219 -0.548 -1.167 0.519 1.063 0.306 RESID 80 (L): -0.941 0.255 -0.007 0.339 1.063 -0.468 RESID 81 (H): -1.858 -0.100 -0.415 1.296 -1.338 -0.172 RESID 82 (D): 0.799 0.543 1.462 0.066 0.186 0.825 RESID 83 (G): 1.725 ----- -3.222 0.573 ----- -0.053 RESID 84 (S): -8.682 -0.144 1.093 -1.011 0.062 -0.325 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 59 Average Difference: 0.487 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 68 Average Difference: 0.004 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 63 Average Difference: -0.152 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 64 Average Difference: 0.163 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 2.765 ppm Count: 60 Average Difference: -0.737 +/- 2.688 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 59 Average Difference: -0.110 +/- 0.401 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 121.547 0.253 RESID 21 (E): HA 4.390 4.390 4.925 -0.535 RESID 21 (E): C 176.100 176.100 177.287 -1.187 RESID 21 (E): CA 56.200 56.200 55.755 0.445 RESID 21 (E): CB 30.300 30.300 31.120 -0.820 RESID 21 (E): H 8.860 8.860 8.231 0.629 RESID 22 (A): N 126.000 126.000 126.642 -0.642 RESID 22 (A): HA 4.270 4.270 3.941 0.329 RESID 22 (A): C 177.700 177.700 177.093 0.607 RESID 22 (A): CA 52.600 52.600 53.803 -1.203 RESID 22 (A): CB 19.100 19.100 17.607 1.493 RESID 22 (A): H 8.550 8.550 8.984 -0.434 RESID 23 (A): N 123.600 123.600 122.108 1.492 RESID 23 (A): HA 4.310 4.310 4.455 -0.145 RESID 23 (A): C 177.900 177.900 177.215 0.685 RESID 23 (A): CA 52.600 52.600 51.270 1.331 RESID 23 (A): CB 19.100 19.100 19.027 0.073 RESID 23 (A): H 8.400 8.400 8.032 0.368 RESID 24 (S): N 115.100 115.100 118.175 -3.075 RESID 24 (S): HA 4.440 4.440 4.663 -0.223 RESID 24 (S): C 174.500 174.500 173.801 0.699 RESID 24 (S): CA 58.200 58.200 59.048 -0.848 RESID 24 (S): CB 63.800 63.800 64.196 -0.396 RESID 24 (S): H 8.300 8.300 8.754 -0.454 RESID 25 (L): N 124.200 124.200 117.246 6.954 RESID 25 (L): HA 4.430 4.430 4.623 -0.193 RESID 25 (L): C 177.300 177.300 174.930 2.370 RESID 25 (L): CA 55.100 55.100 54.692 0.408 RESID 25 (L): CB 42.400 42.400 43.505 -1.105 RESID 25 (L): H 8.320 8.320 7.185 1.135 RESID 26 (S): N 118.100 118.100 117.614 0.486 RESID 26 (S): HA 4.780 4.780 4.811 -0.031 RESID 26 (S): C 172.500 172.500 172.699 -0.199 RESID 26 (S): CA 56.400 56.400 56.721 -0.321 RESID 26 (S): CB 63.300 63.300 63.095 0.205 RESID 26 (S): H 8.330 8.330 8.349 -0.019 RESID 27 (P): HA 4.470 4.470 4.547 -0.077 RESID 27 (P): C 176.600 176.600 175.647 0.953 RESID 27 (P): CA 63.000 63.000 62.587 0.413 RESID 27 (P): CB 32.400 32.400 31.691 0.709 RESID 28 (K): N 122.600 122.600 125.742 -3.142 RESID 28 (K): HA 4.220 4.220 4.362 -0.142 RESID 28 (K): C 175.600 175.600 174.809 0.791 RESID 28 (K): CA 56.500 56.500 55.792 0.708 RESID 28 (K): CB 33.100 33.100 33.883 -0.783 RESID 28 (K): H 8.410 8.410 8.153 0.257 RESID 29 (K): N 123.700 123.700 123.455 0.245 RESID 29 (K): HA 4.320 4.320 3.596 0.724 RESID 29 (K): C 175.800 175.800 174.698 1.102 RESID 29 (K): CA 55.300 55.300 54.447 0.853 RESID 29 (K): CB 33.900 33.900 35.204 -1.304 RESID 29 (K): H 8.290 8.290 8.107 0.183 RESID 30 (V): N 122.800 122.800 122.737 0.063 RESID 30 (V): HA 3.830 3.830 3.884 -0.054 RESID 30 (V): C 174.400 174.400 175.014 -0.614 RESID 30 (V): CA 62.200 62.200 62.796 -0.596 RESID 30 (V): CB 33.400 33.400 32.401 0.999 RESID 30 (V): H 8.010 8.010 8.109 -0.099 RESID 31 (D): N 126.200 126.200 129.646 -3.446 RESID 31 (D): HA 4.820 4.820 4.554 0.266 RESID 31 (D): C 176.800 176.800 175.273 1.527 RESID 31 (D): CA 52.200 52.200 54.185 -1.985 RESID 31 (D): CB 41.000 41.000 39.836 1.164 RESID 31 (D): H 8.580 8.580 8.223 0.357 RESID 32 (C): N 121.600 121.600 123.652 -2.052 RESID 32 (C): HA 5.050 5.050 4.713 0.337 RESID 32 (C): C 176.800 176.800 175.956 0.844 RESID 32 (C): CA 53.400 53.400 58.966 -5.566 RESID 32 (C): CB 33.400 33.400 28.041 5.359 RESID 32 (C): H 9.070 9.070 8.097 0.973 RESID 33 (S): N 118.000 118.000 118.575 -0.575 RESID 33 (S): HA 4.030 4.030 4.060 -0.030 RESID 33 (S): C 177.100 177.100 175.956 1.144 RESID 33 (S): CA 62.400 62.400 61.248 1.153 RESID 33 (S): CB 62.600 62.600 62.286 0.314 RESID 33 (S): H 8.760 8.760 8.437 0.323 RESID 34 (I): N 117.700 117.700 115.632 2.068 RESID 34 (I): HA 3.990 3.990 3.932 0.058 RESID 34 (I): C 176.600 176.600 177.186 -0.586 RESID 34 (I): CA 63.500 63.500 63.444 0.056 RESID 34 (I): CB 37.400 37.400 37.757 -0.357 RESID 34 (I): H 7.200 7.200 8.132 -0.932 RESID 35 (Y): N 118.000 118.000 119.621 -1.621 RESID 35 (Y): HA 4.610 4.610 4.772 -0.162 RESID 35 (Y): C 176.300 176.300 177.995 -1.695 RESID 35 (Y): CA 58.800 58.800 59.909 -1.109 RESID 35 (Y): CB 37.600 37.600 38.113 -0.513 RESID 35 (Y): H 7.470 7.470 7.619 -0.149 RESID 36 (K): N 119.200 119.200 118.684 0.516 RESID 36 (K): HA 4.230 4.230 4.127 0.103 RESID 36 (K): C 176.300 176.300 177.204 -0.904 RESID 36 (K): CA 58.700 58.700 58.621 0.079 RESID 36 (K): CB 32.300 32.300 31.775 0.525 RESID 36 (K): H 7.590 7.590 8.214 -0.624 RESID 37 (K): N 115.100 115.100 115.999 -0.899 RESID 37 (K): HA 4.150 4.150 4.100 0.050 RESID 37 (K): C 175.500 175.500 177.125 -1.625 RESID 37 (K): CA 56.700 56.700 56.492 0.208 RESID 37 (K): CB 31.700 31.700 32.116 -0.416 RESID 37 (K): H 7.410 7.410 7.559 -0.149 RESID 38 (Y): N 120.200 120.200 120.413 -0.213 RESID 38 (Y): HA 4.810 4.810 4.681 0.129 RESID 38 (Y): C 173.600 173.600 174.092 -0.492 RESID 38 (Y): CA 56.500 56.500 55.633 0.867 RESID 38 (Y): CB 38.200 38.200 37.460 0.740 RESID 38 (Y): H 7.390 7.390 7.721 -0.331 RESID 39 (P): HA 4.580 4.580 4.468 0.112 RESID 39 (P): C 179.000 179.000 178.116 0.884 RESID 39 (P): CA 63.100 63.100 62.915 0.185 RESID 39 (P): CB 31.700 31.700 32.678 -0.978 RESID 40 (V): N 123.200 123.200 118.176 5.024 RESID 40 (V): HA 4.020 4.020 3.794 0.226 RESID 40 (V): C 176.400 176.400 175.744 0.656 RESID 40 (V): CA 64.700 64.700 64.400 0.300 RESID 40 (V): CB 32.000 32.000 31.768 0.232 RESID 40 (V): H 8.400 8.400 8.267 0.133 RESID 41 (V): N 110.600 110.600 118.411 -7.811 RESID 41 (V): HA 4.210 4.210 4.134 0.076 RESID 41 (V): C 175.600 175.600 175.438 0.162 RESID 41 (V): CA 61.500 61.500 62.457 -0.957 RESID 41 (V): CB 31.800 31.800 32.242 -0.443 RESID 41 (V): H 7.140 7.140 7.567 -0.427 RESID 42 (A): N 126.600 126.600 124.149 2.451 RESID 42 (A): HA 4.490 4.490 4.608 -0.118 RESID 42 (A): C 175.700 175.700 175.895 -0.195 RESID 42 (A): CA 51.400 51.400 51.119 0.281 RESID 42 (A): CB 19.100 19.100 19.441 -0.341 RESID 42 (A): H 8.280 8.280 7.662 0.618 RESID 43 (I): N 123.300 123.300 124.346 -1.046 RESID 43 (I): HA 3.840 3.840 4.214 -0.374 RESID 43 (I): C 174.900 174.900 173.362 1.538 RESID 43 (I): CA 59.500 59.500 57.817 1.683 RESID 43 (I): CB 39.000 39.000 39.937 -0.937 RESID 43 (I): H 7.970 7.970 8.019 -0.049 RESID 44 (P): HA 4.480 4.480 4.295 0.185 RESID 44 (P): C 175.900 175.900 175.598 0.302 RESID 44 (P): CA 61.800 61.800 62.368 -0.568 RESID 44 (P): CB 30.400 30.400 31.690 -1.290 RESID 45 (C): N 120.500 120.500 121.661 -1.161 RESID 45 (C): HA 5.390 5.390 4.539 0.851 RESID 45 (C): CA 49.900 49.900 56.267 -6.367 RESID 45 (C): CB 35.400 35.400 28.159 7.241 RESID 45 (C): H 8.290 8.290 8.273 0.017 RESID 46 (P): HA 4.650 4.650 4.539 0.111 RESID 46 (P): C 177.000 177.000 176.472 0.528 RESID 46 (P): CA 62.400 62.400 62.589 -0.189 RESID 46 (P): CB 32.900 32.900 32.409 0.491 RESID 47 (I): N 116.600 116.600 114.416 2.184 RESID 47 (I): HA 4.360 4.360 4.221 0.139 RESID 47 (I): C 176.200 176.200 175.740 0.460 RESID 47 (I): CA 61.300 61.300 61.077 0.223 RESID 47 (I): CB 38.000 38.000 37.332 0.668 RESID 47 (I): H 8.590 8.590 8.156 0.434 RESID 48 (T): N 114.700 114.700 117.544 -2.844 RESID 48 (T): HA 3.890 3.890 4.348 -0.458 RESID 48 (T): C 173.200 173.200 173.337 -0.137 RESID 48 (T): CA 62.600 62.600 62.535 0.065 RESID 48 (T): CB 70.000 70.000 69.266 0.734 RESID 48 (T): H 7.130 7.130 7.566 -0.436 RESID 49 (Y): N 129.100 129.100 127.334 1.766 RESID 49 (Y): HA 4.960 4.960 4.683 0.277 RESID 49 (Y): C 173.900 173.900 174.871 -0.971 RESID 49 (Y): CA 57.600 57.600 57.810 -0.210 RESID 49 (Y): CB 38.000 38.000 39.716 -1.716 RESID 49 (Y): H 9.020 9.020 8.565 0.455 RESID 50 (L): N 131.700 131.700 129.527 2.173 RESID 50 (L): HA 4.560 4.560 4.867 -0.307 RESID 50 (L): C 172.200 172.200 174.411 -2.211 RESID 50 (L): CA 52.600 52.600 51.782 0.818 RESID 50 (L): CB 42.900 42.900 43.883 -0.983 RESID 50 (L): H 8.600 8.600 8.713 -0.113 RESID 51 (P): HA 4.440 4.440 4.667 -0.227 RESID 51 (P): C 176.800 176.800 176.402 0.398 RESID 51 (P): CA 62.700 62.700 62.678 0.022 RESID 51 (P): CB 32.900 32.900 31.189 1.711 RESID 52 (V): N 110.700 110.700 117.457 -6.757 RESID 52 (V): HA 4.720 4.720 4.665 0.055 RESID 52 (V): C 172.600 172.600 173.694 -1.094 RESID 52 (V): CA 59.600 59.600 59.170 0.430 RESID 52 (V): CB 35.700 35.700 35.552 0.148 RESID 52 (V): H 8.230 8.230 8.478 -0.248 RESID 53 (C): N 122.200 122.200 122.083 0.117 RESID 53 (C): HA 5.090 5.090 5.059 0.031 RESID 53 (C): C 175.600 175.600 174.459 1.141 RESID 53 (C): CA 54.500 54.500 56.591 -2.091 RESID 53 (C): CB 39.300 39.300 28.303 10.997 RESID 53 (C): H 8.550 8.550 8.331 0.219 RESID 54 (G): N 115.900 115.900 113.460 2.440 RESID 54 (G): C 174.500 174.500 175.182 -0.682 RESID 54 (G): CA 44.700 44.700 43.862 0.838 RESID 54 (G): H 9.060 9.060 8.869 0.191 RESID 55 (S): N 113.400 113.400 116.125 -2.725 RESID 55 (S): HA 3.760 3.760 4.039 -0.279 RESID 55 (S): C 173.300 173.300 174.466 -1.166 RESID 55 (S): CA 60.400 60.400 60.922 -0.522 RESID 55 (S): CB 62.300 62.300 63.218 -0.918 RESID 55 (S): H 9.270 9.270 8.645 0.625 RESID 56 (D): N 121.100 121.100 117.833 3.267 RESID 56 (D): HA 4.340 4.340 4.692 -0.352 RESID 56 (D): C 175.600 175.600 175.974 -0.374 RESID 56 (D): CA 53.100 53.100 53.474 -0.374 RESID 56 (D): CB 39.600 39.600 41.280 -1.680 RESID 56 (D): H 9.150 9.150 8.006 1.144 RESID 57 (Y): N 116.100 116.100 113.151 2.949 RESID 57 (Y): HA 4.010 4.010 4.072 -0.062 RESID 57 (Y): C 174.700 174.700 174.073 0.627 RESID 57 (Y): CA 61.000 61.000 59.462 1.538 RESID 57 (Y): CB 34.300 34.300 35.732 -1.432 RESID 57 (Y): H 8.630 8.630 7.893 0.737 RESID 58 (I): N 120.700 120.700 120.969 -0.269 RESID 58 (I): HA 4.010 4.010 4.193 -0.183 RESID 58 (I): C 174.900 174.900 175.451 -0.551 RESID 58 (I): CA 59.300 59.300 59.738 -0.438 RESID 58 (I): CB 37.600 37.600 38.549 -0.949 RESID 58 (I): H 7.480 7.480 7.461 0.019 RESID 59 (T): N 123.700 123.700 123.001 0.699 RESID 59 (T): HA 4.670 4.670 4.732 -0.062 RESID 59 (T): C 174.800 174.800 173.754 1.046 RESID 59 (T): CA 62.700 62.700 62.080 0.620 RESID 59 (T): CB 68.900 68.900 69.459 -0.559 RESID 59 (T): H 8.090 8.090 8.384 -0.294 RESID 60 (Y): N 129.700 129.700 125.138 4.562 RESID 60 (Y): HA 4.410 4.410 4.623 -0.213 RESID 60 (Y): C 177.200 177.200 176.607 0.593 RESID 60 (Y): CA 58.200 58.200 57.076 1.124 RESID 60 (Y): CB 41.800 41.800 40.819 0.981 RESID 60 (Y): H 9.550 9.550 9.118 0.432 RESID 61 (G): N 107.800 107.800 108.748 -0.948 RESID 61 (G): C 172.800 172.800 172.471 0.329 RESID 61 (G): CA 47.700 47.700 45.634 2.066 RESID 61 (G): H 9.310 9.310 8.946 0.364 RESID 62 (N): N 104.600 104.600 112.784 -8.184 RESID 62 (N): HA 4.950 4.950 5.065 -0.115 RESID 62 (N): C 176.700 176.700 175.244 1.456 RESID 62 (N): CA 52.500 52.500 51.598 0.902 RESID 62 (N): CB 39.900 39.900 39.805 0.095 RESID 62 (N): H 7.380 7.380 7.564 -0.184 RESID 63 (E): N 118.300 118.300 119.607 -1.307 RESID 63 (E): HA 3.890 3.890 4.054 -0.164 RESID 63 (E): C 176.100 176.100 177.619 -1.519 RESID 63 (E): CA 59.700 59.700 59.402 0.298 RESID 63 (E): CB 29.800 29.800 28.720 1.080 RESID 63 (E): H 9.310 9.310 8.763 0.547 RESID 64 (C): N 121.400 121.400 121.152 0.248 RESID 64 (C): HA 3.370 3.370 3.053 0.317 RESID 64 (C): C 177.700 177.700 176.501 1.199 RESID 64 (C): CA 60.100 60.100 61.958 -1.858 RESID 64 (C): CB 35.400 35.400 25.311 10.089 RESID 64 (C): H 8.270 8.270 7.756 0.514 RESID 65 (H): N 121.000 121.000 118.286 2.714 RESID 65 (H): HA 4.380 4.380 4.289 0.091 RESID 65 (H): C 177.800 177.800 177.564 0.236 RESID 65 (H): CA 59.700 59.700 58.993 0.707 RESID 65 (H): CB 29.500 29.500 29.233 0.267 RESID 65 (H): H 8.120 8.120 7.689 0.431 RESID 66 (L): N 122.300 122.300 120.893 1.407 RESID 66 (L): HA 2.850 2.850 3.118 -0.268 RESID 66 (L): C 178.300 178.300 178.293 0.007 RESID 66 (L): CA 58.500 58.500 57.253 1.247 RESID 66 (L): CB 40.600 40.600 41.346 -0.746 RESID 66 (L): H 7.630 7.630 7.449 0.181 RESID 67 (C): N 117.500 117.500 118.929 -1.429 RESID 67 (C): HA 4.440 4.440 3.900 0.540 RESID 67 (C): C 176.700 176.700 176.757 -0.057 RESID 67 (C): CA 56.200 56.200 62.658 -6.458 RESID 67 (C): CB 35.100 35.100 25.452 9.648 RESID 67 (C): H 8.960 8.960 8.613 0.347 RESID 68 (T): N 118.000 118.000 116.584 1.416 RESID 68 (T): HA 3.800 3.800 3.846 -0.046 RESID 68 (T): C 175.400 175.400 176.715 -1.315 RESID 68 (T): CA 67.600 67.600 67.125 0.475 RESID 68 (T): CB 68.800 68.800 68.453 0.347 RESID 68 (T): H 8.330 8.330 8.402 -0.072 RESID 69 (E): N 121.300 121.300 120.138 1.162 RESID 69 (E): HA 4.260 4.260 4.117 0.143 RESID 69 (E): C 180.000 180.000 178.733 1.267 RESID 69 (E): CA 58.200 58.200 58.394 -0.194 RESID 69 (E): CB 28.600 28.600 28.825 -0.225 RESID 69 (E): H 7.070 7.070 7.645 -0.575 RESID 70 (S): N 117.100 117.100 116.525 0.575 RESID 70 (S): HA 4.030 4.030 4.274 -0.244 RESID 70 (S): C 177.800 177.800 176.634 1.166 RESID 70 (S): CA 62.400 62.400 61.572 0.828 RESID 70 (S): CB 64.900 64.900 62.969 1.931 RESID 70 (S): H 9.040 9.040 8.094 0.946 RESID 71 (L): N 119.100 119.100 121.156 -2.056 RESID 71 (L): HA 4.200 4.200 4.124 0.076 RESID 71 (L): C 181.400 181.400 178.733 2.667 RESID 71 (L): CA 57.900 57.900 57.571 0.329 RESID 71 (L): CB 41.300 41.300 41.873 -0.573 RESID 71 (L): H 8.540 8.540 8.281 0.259 RESID 72 (K): N 121.700 121.700 119.413 2.287 RESID 72 (K): HA 4.040 4.040 4.102 -0.062 RESID 72 (K): C 177.600 177.600 178.490 -0.890 RESID 72 (K): CA 59.800 59.800 58.910 0.890 RESID 72 (K): CB 33.100 33.100 32.855 0.245 RESID 72 (K): H 8.380 8.380 7.716 0.664 RESID 73 (S): N 111.300 111.300 112.339 -1.039 RESID 73 (S): HA 4.600 4.600 4.330 0.270 RESID 73 (S): C 175.300 175.300 174.859 0.441 RESID 73 (S): CA 58.300 58.300 59.254 -0.954 RESID 73 (S): CB 64.700 64.700 64.209 0.491 RESID 73 (S): H 8.150 8.150 8.061 0.089 RESID 74 (N): N 120.000 120.000 121.041 -1.041 RESID 74 (N): HA 4.510 4.510 4.491 0.019 RESID 74 (N): C 175.600 175.600 175.888 -0.288 RESID 74 (N): CA 54.500 54.500 53.996 0.504 RESID 74 (N): CB 37.100 37.100 36.683 0.417 RESID 74 (N): H 8.070 8.070 7.792 0.278 RESID 75 (G): N 103.900 103.900 109.119 -5.219 RESID 75 (G): C 174.700 174.700 173.815 0.885 RESID 75 (G): CA 45.000 45.000 45.563 -0.563 RESID 75 (G): H 8.970 8.970 8.604 0.366 RESID 76 (R): N 122.200 122.200 120.217 1.983 RESID 76 (R): HA 4.040 4.040 4.235 -0.195 RESID 76 (R): C 177.200 177.200 176.508 0.692 RESID 76 (R): CA 59.200 59.200 57.850 1.350 RESID 76 (R): CB 30.400 30.400 30.849 -0.449 RESID 76 (R): H 7.600 7.600 7.777 -0.177 RESID 77 (V): N 117.000 117.000 120.627 -3.627 RESID 77 (V): HA 3.710 3.710 4.264 -0.554 RESID 77 (V): C 174.500 174.500 174.180 0.320 RESID 77 (V): CA 63.200 63.200 61.003 2.197 RESID 77 (V): CB 32.800 32.800 32.247 0.553 RESID 77 (V): H 7.340 7.340 7.447 -0.107 RESID 78 (Q): N 125.000 125.000 127.195 -2.195 RESID 78 (Q): HA 4.480 4.480 4.633 -0.153 RESID 78 (Q): C 174.900 174.900 174.735 0.165 RESID 78 (Q): CA 52.800 52.800 53.681 -0.881 RESID 78 (Q): CB 32.600 32.600 31.986 0.614 RESID 78 (Q): H 8.510 8.510 7.997 0.513 RESID 79 (F): N 121.400 121.400 121.569 -0.169 RESID 79 (F): HA 3.950 3.950 4.388 -0.438 RESID 79 (F): C 173.900 173.900 175.020 -1.120 RESID 79 (F): CA 60.300 60.300 59.361 0.938 RESID 79 (F): CB 39.900 39.900 39.369 0.531 RESID 79 (F): H 9.050 9.050 8.626 0.424 RESID 80 (L): N 128.900 128.900 129.793 -0.893 RESID 80 (L): HA 4.520 4.520 4.234 0.286 RESID 80 (L): C 175.700 175.700 175.596 0.104 RESID 80 (L): CA 56.000 56.000 55.433 0.567 RESID 80 (L): CB 44.400 44.400 43.444 0.956 RESID 80 (L): H 8.270 8.270 8.536 -0.266 RESID 81 (H): N 107.500 107.500 109.380 -1.880 RESID 81 (H): HA 4.370 4.370 4.485 -0.115 RESID 81 (H): C 172.000 172.000 172.449 -0.449 RESID 81 (H): CA 55.100 55.100 53.855 1.245 RESID 81 (H): CB 29.700 29.700 31.114 -1.414 RESID 81 (H): H 6.860 6.860 6.972 -0.112 RESID 82 (D): N 120.900 120.900 120.052 0.848 RESID 82 (D): HA 4.900 4.900 4.452 0.448 RESID 82 (D): C 178.500 178.500 177.043 1.457 RESID 82 (D): CA 55.600 55.600 55.031 0.569 RESID 82 (D): CB 42.400 42.400 41.841 0.559 RESID 82 (D): H 9.330 9.330 8.520 0.810 RESID 83 (G): N 114.500 114.500 114.068 0.432 RESID 83 (G): C 170.400 170.400 173.483 -3.083 RESID 83 (G): CA 44.900 44.900 44.374 0.526 RESID 83 (G): H 8.330 8.330 8.467 -0.137 RESID 84 (S): N 107.400 107.400 116.397 -8.997 RESID 84 (S): HA 4.140 4.140 4.392 -0.252 RESID 84 (S): C 176.400 176.400 175.265 1.135 RESID 84 (S): CA 58.300 58.300 58.789 -0.490 RESID 84 (S): CB 63.900 63.900 63.985 -0.085 RESID 84 (S): H 7.870 7.870 8.143 -0.273 N HA C CA CB H RESID 22 (A): -0.642 0.329 0.607 -1.203 1.493 -0.434 RESID 23 (A): 1.492 -0.145 0.685 1.331 0.073 0.368 RESID 24 (S): -3.075 -0.223 0.699 -0.848 -0.396 -0.454 RESID 25 (L): 6.954 -0.193 2.370 0.408 -1.105 1.135 RESID 26 (S): 0.486 -0.031 -0.199 -0.321 0.205 -0.019 RESID 27 (P): ----- -0.077 0.953 0.413 0.709 ----- RESID 28 (K): -3.142 -0.142 0.791 0.708 -0.783 0.257 RESID 29 (K): 0.245 0.724 1.102 0.853 -1.304 0.183 RESID 30 (V): 0.063 -0.054 -0.614 -0.596 0.999 -0.099 RESID 31 (D): -3.446 0.266 1.527 -1.985 1.164 0.357 RESID 32 (C): -2.052 0.337 0.844 -5.566 5.359 0.973 RESID 33 (S): -0.575 -0.030 1.144 1.153 0.314 0.323 RESID 34 (I): 2.068 0.058 -0.586 0.056 -0.357 -0.932 RESID 35 (Y): -1.621 -0.162 -1.695 -1.109 -0.513 -0.149 RESID 36 (K): 0.516 0.103 -0.904 0.079 0.525 -0.624 RESID 37 (K): -0.899 0.050 -1.625 0.208 -0.416 -0.149 RESID 38 (Y): -0.213 0.129 -0.492 0.867 0.740 -0.331 RESID 39 (P): ----- 0.112 0.884 0.185 -0.978 ----- RESID 40 (V): 5.024 0.226 0.656 0.300 0.232 0.133 RESID 41 (V): -7.811 0.076 0.162 -0.957 -0.443 -0.427 RESID 42 (A): 2.451 -0.118 -0.195 0.281 -0.341 0.618 RESID 43 (I): -1.046 -0.374 1.538 1.683 -0.937 -0.049 RESID 44 (P): ----- 0.185 0.302 -0.568 -1.290 ----- RESID 45 (C): -1.161 0.851 ----- -6.367 7.241 0.017 RESID 46 (P): ----- 0.111 0.528 -0.189 0.491 ----- RESID 47 (I): 2.184 0.139 0.460 0.223 0.668 0.434 RESID 48 (T): -2.844 -0.458 -0.137 0.065 0.734 -0.436 RESID 49 (Y): 1.766 0.277 -0.971 -0.210 -1.716 0.455 RESID 50 (L): 2.173 -0.307 -2.211 0.818 -0.983 -0.113 RESID 51 (P): ----- -0.227 0.398 0.022 1.711 ----- RESID 52 (V): -6.757 0.055 -1.094 0.430 0.148 -0.248 RESID 53 (C): 0.117 0.031 1.141 -2.091 10.997 0.219 RESID 54 (G): 2.440 ----- -0.682 0.838 ----- 0.191 RESID 55 (S): -2.725 -0.279 -1.166 -0.522 -0.918 0.625 RESID 56 (D): 3.267 -0.352 -0.374 -0.374 -1.680 1.144 RESID 57 (Y): 2.949 -0.062 0.627 1.538 -1.432 0.737 RESID 58 (I): -0.269 -0.183 -0.551 -0.438 -0.949 0.019 RESID 59 (T): 0.699 -0.062 1.046 0.620 -0.559 -0.294 RESID 60 (Y): 4.562 -0.213 0.593 1.124 0.981 0.432 RESID 61 (G): -0.948 ----- 0.329 2.066 ----- 0.364 RESID 62 (N): -8.184 -0.115 1.456 0.902 0.095 -0.184 RESID 63 (E): -1.307 -0.164 -1.519 0.298 1.080 0.547 RESID 64 (C): 0.248 0.317 1.199 -1.858 10.089 0.514 RESID 65 (H): 2.714 0.091 0.236 0.707 0.267 0.431 RESID 66 (L): 1.407 -0.268 0.007 1.247 -0.746 0.181 RESID 67 (C): -1.429 0.540 -0.057 -6.458 9.648 0.347 RESID 68 (T): 1.416 -0.046 -1.315 0.475 0.347 -0.072 RESID 69 (E): 1.162 0.143 1.267 -0.194 -0.225 -0.575 RESID 70 (S): 0.575 -0.244 1.166 0.828 1.931 0.946 RESID 71 (L): -2.056 0.076 2.667 0.329 -0.573 0.259 RESID 72 (K): 2.287 -0.062 -0.890 0.890 0.245 0.664 RESID 73 (S): -1.039 0.270 0.441 -0.954 0.491 0.089 RESID 74 (N): -1.041 0.019 -0.288 0.504 0.417 0.278 RESID 75 (G): -5.219 ----- 0.885 -0.563 ----- 0.366 RESID 76 (R): 1.983 -0.195 0.692 1.350 -0.449 -0.177 RESID 77 (V): -3.627 -0.554 0.320 2.197 0.553 -0.107 RESID 78 (Q): -2.195 -0.153 0.165 -0.881 0.614 0.513 RESID 79 (F): -0.169 -0.438 -1.120 0.938 0.531 0.424 RESID 80 (L): -0.893 0.286 0.104 0.567 0.956 -0.266 RESID 81 (H): -1.880 -0.115 -0.449 1.245 -1.414 -0.112 RESID 82 (D): 0.848 0.448 1.457 0.569 0.559 0.810 RESID 83 (G): 0.432 ----- -3.083 0.526 ----- -0.137 RESID 84 (S): -8.997 -0.252 1.135 -0.490 -0.085 -0.273 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 59 Average Difference: 0.415 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 68 Average Difference: -0.011 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 63 Average Difference: -0.146 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 64 Average Difference: 0.070 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 2.704 ppm Count: 60 Average Difference: -0.687 +/- 2.637 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 59 Average Difference: -0.158 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 125.884 -4.084 RESID 21 (E): HA 4.390 4.390 4.633 -0.243 RESID 21 (E): C 176.100 176.100 176.149 -0.049 RESID 21 (E): CA 56.200 56.200 56.497 -0.297 RESID 21 (E): CB 30.300 30.300 27.949 2.351 RESID 21 (E): H 8.860 8.860 8.707 0.153 RESID 22 (A): N 126.000 126.000 123.422 2.578 RESID 22 (A): HA 4.270 4.270 4.437 -0.167 RESID 22 (A): C 177.700 177.700 176.528 1.172 RESID 22 (A): CA 52.600 52.600 52.585 0.015 RESID 22 (A): CB 19.100 19.100 19.816 -0.716 RESID 22 (A): H 8.550 8.550 8.321 0.229 RESID 23 (A): N 123.600 123.600 120.547 3.053 RESID 23 (A): HA 4.310 4.310 4.636 -0.326 RESID 23 (A): C 177.900 177.900 175.642 2.258 RESID 23 (A): CA 52.600 52.600 51.694 0.906 RESID 23 (A): CB 19.100 19.100 20.018 -0.918 RESID 23 (A): H 8.400 8.400 7.511 0.889 RESID 24 (S): N 115.100 115.100 112.297 2.803 RESID 24 (S): HA 4.440 4.440 4.237 0.203 RESID 24 (S): C 174.500 174.500 173.703 0.797 RESID 24 (S): CA 58.200 58.200 58.705 -0.505 RESID 24 (S): CB 63.800 63.800 62.230 1.570 RESID 24 (S): H 8.300 8.300 8.421 -0.121 RESID 25 (L): N 124.200 124.200 120.518 3.682 RESID 25 (L): HA 4.430 4.430 4.354 0.076 RESID 25 (L): C 177.300 177.300 177.765 -0.465 RESID 25 (L): CA 55.100 55.100 55.683 -0.583 RESID 25 (L): CB 42.400 42.400 42.508 -0.108 RESID 25 (L): H 8.320 8.320 7.809 0.511 RESID 26 (S): N 118.100 118.100 117.716 0.384 RESID 26 (S): HA 4.780 4.780 4.912 -0.132 RESID 26 (S): C 172.500 172.500 173.080 -0.580 RESID 26 (S): CA 56.400 56.400 55.737 0.663 RESID 26 (S): CB 63.300 63.300 64.649 -1.349 RESID 26 (S): H 8.330 8.330 8.072 0.258 RESID 27 (P): HA 4.470 4.470 4.482 -0.012 RESID 27 (P): C 176.600 176.600 175.958 0.642 RESID 27 (P): CA 63.000 63.000 63.078 -0.078 RESID 27 (P): CB 32.400 32.400 30.392 2.008 RESID 28 (K): N 122.600 122.600 123.751 -1.151 RESID 28 (K): HA 4.220 4.220 4.505 -0.285 RESID 28 (K): C 175.600 175.600 175.382 0.218 RESID 28 (K): CA 56.500 56.500 56.059 0.441 RESID 28 (K): CB 33.100 33.100 32.429 0.671 RESID 28 (K): H 8.410 8.410 8.277 0.133 RESID 29 (K): N 123.700 123.700 121.877 1.823 RESID 29 (K): HA 4.320 4.320 4.588 -0.268 RESID 29 (K): C 175.800 175.800 174.047 1.753 RESID 29 (K): CA 55.300 55.300 55.048 0.252 RESID 29 (K): CB 33.900 33.900 34.006 -0.106 RESID 29 (K): H 8.290 8.290 8.043 0.247 RESID 30 (V): N 122.800 122.800 120.434 2.366 RESID 30 (V): HA 3.830 3.830 4.182 -0.352 RESID 30 (V): C 174.400 174.400 174.710 -0.310 RESID 30 (V): CA 62.200 62.200 60.440 1.760 RESID 30 (V): CB 33.400 33.400 34.380 -0.980 RESID 30 (V): H 8.010 8.010 8.260 -0.250 RESID 31 (D): N 126.200 126.200 125.961 0.239 RESID 31 (D): HA 4.820 4.820 4.531 0.289 RESID 31 (D): C 176.800 176.800 175.927 0.873 RESID 31 (D): CA 52.200 52.200 54.941 -2.741 RESID 31 (D): CB 41.000 41.000 40.563 0.437 RESID 31 (D): H 8.580 8.580 8.506 0.074 RESID 32 (C): N 121.600 121.600 125.352 -3.752 RESID 32 (C): HA 5.050 5.050 4.663 0.387 RESID 32 (C): C 176.800 176.800 176.033 0.767 RESID 32 (C): CA 53.400 53.400 58.362 -4.963 RESID 32 (C): CB 33.400 33.400 26.828 6.572 RESID 32 (C): H 9.070 9.070 8.661 0.409 RESID 33 (S): N 118.000 118.000 118.661 -0.661 RESID 33 (S): HA 4.030 4.030 4.168 -0.138 RESID 33 (S): C 177.100 177.100 176.001 1.099 RESID 33 (S): CA 62.400 62.400 62.152 0.248 RESID 33 (S): CB 62.600 62.600 62.903 -0.303 RESID 33 (S): H 8.760 8.760 8.614 0.146 RESID 34 (I): N 117.700 117.700 116.811 0.889 RESID 34 (I): HA 3.990 3.990 3.668 0.322 RESID 34 (I): C 176.600 176.600 176.562 0.038 RESID 34 (I): CA 63.500 63.500 64.219 -0.719 RESID 34 (I): CB 37.400 37.400 37.551 -0.151 RESID 34 (I): H 7.200 7.200 8.303 -1.103 RESID 35 (Y): N 118.000 118.000 119.171 -1.171 RESID 35 (Y): HA 4.610 4.610 4.699 -0.089 RESID 35 (Y): C 176.300 176.300 178.049 -1.749 RESID 35 (Y): CA 58.800 58.800 60.963 -2.163 RESID 35 (Y): CB 37.600 37.600 38.881 -1.281 RESID 35 (Y): H 7.470 7.470 7.397 0.073 RESID 36 (K): N 119.200 119.200 118.907 0.293 RESID 36 (K): HA 4.230 4.230 4.167 0.063 RESID 36 (K): C 176.300 176.300 177.449 -1.149 RESID 36 (K): CA 58.700 58.700 58.656 0.044 RESID 36 (K): CB 32.300 32.300 31.932 0.368 RESID 36 (K): H 7.590 7.590 8.153 -0.563 RESID 37 (K): N 115.100 115.100 115.410 -0.310 RESID 37 (K): HA 4.150 4.150 4.128 0.022 RESID 37 (K): C 175.500 175.500 176.497 -0.997 RESID 37 (K): CA 56.700 56.700 55.893 0.807 RESID 37 (K): CB 31.700 31.700 31.896 -0.196 RESID 37 (K): H 7.410 7.410 7.513 -0.103 RESID 38 (Y): N 120.200 120.200 120.074 0.126 RESID 38 (Y): HA 4.810 4.810 4.788 0.022 RESID 38 (Y): C 173.600 173.600 173.732 -0.132 RESID 38 (Y): CA 56.500 56.500 55.259 1.241 RESID 38 (Y): CB 38.200 38.200 38.271 -0.071 RESID 38 (Y): H 7.390 7.390 7.762 -0.372 RESID 39 (P): HA 4.580 4.580 4.395 0.185 RESID 39 (P): C 179.000 179.000 177.851 1.149 RESID 39 (P): CA 63.100 63.100 63.185 -0.085 RESID 39 (P): CB 31.700 31.700 32.464 -0.764 RESID 40 (V): N 123.200 123.200 123.000 0.200 RESID 40 (V): HA 4.020 4.020 3.764 0.256 RESID 40 (V): C 176.400 176.400 177.475 -1.075 RESID 40 (V): CA 64.700 64.700 65.181 -0.482 RESID 40 (V): CB 32.000 32.000 31.642 0.358 RESID 40 (V): H 8.400 8.400 8.543 -0.143 RESID 41 (V): N 110.600 110.600 116.173 -5.573 RESID 41 (V): HA 4.210 4.210 4.111 0.099 RESID 41 (V): C 175.600 175.600 175.636 -0.036 RESID 41 (V): CA 61.500 61.500 62.790 -1.290 RESID 41 (V): CB 31.800 31.800 32.207 -0.407 RESID 41 (V): H 7.140 7.140 7.670 -0.530 RESID 42 (A): N 126.600 126.600 123.726 2.874 RESID 42 (A): HA 4.490 4.490 4.614 -0.124 RESID 42 (A): C 175.700 175.700 175.905 -0.205 RESID 42 (A): CA 51.400 51.400 51.138 0.262 RESID 42 (A): CB 19.100 19.100 19.425 -0.325 RESID 42 (A): H 8.280 8.280 7.607 0.673 RESID 43 (I): N 123.300 123.300 124.033 -0.733 RESID 43 (I): HA 3.840 3.840 4.314 -0.474 RESID 43 (I): C 174.900 174.900 173.555 1.345 RESID 43 (I): CA 59.500 59.500 57.796 1.704 RESID 43 (I): CB 39.000 39.000 40.604 -1.604 RESID 43 (I): H 7.970 7.970 7.991 -0.021 RESID 44 (P): HA 4.480 4.480 4.379 0.101 RESID 44 (P): C 175.900 175.900 175.585 0.315 RESID 44 (P): CA 61.800 61.800 62.433 -0.633 RESID 44 (P): CB 30.400 30.400 31.596 -1.196 RESID 45 (C): N 120.500 120.500 121.943 -1.443 RESID 45 (C): HA 5.390 5.390 4.600 0.790 RESID 45 (C): CA 49.900 49.900 56.167 -6.267 RESID 45 (C): CB 35.400 35.400 28.599 6.801 RESID 45 (C): H 8.290 8.290 8.287 0.003 RESID 46 (P): HA 4.650 4.650 4.561 0.089 RESID 46 (P): C 177.000 177.000 176.096 0.904 RESID 46 (P): CA 62.400 62.400 62.923 -0.523 RESID 46 (P): CB 32.900 32.900 32.346 0.554 RESID 47 (I): N 116.600 116.600 114.256 2.344 RESID 47 (I): HA 4.360 4.360 4.209 0.151 RESID 47 (I): C 176.200 176.200 176.024 0.176 RESID 47 (I): CA 61.300 61.300 61.909 -0.609 RESID 47 (I): CB 38.000 38.000 37.790 0.210 RESID 47 (I): H 8.590 8.590 8.064 0.526 RESID 48 (T): N 114.700 114.700 116.997 -2.297 RESID 48 (T): HA 3.890 3.890 4.394 -0.504 RESID 48 (T): C 173.200 173.200 173.661 -0.461 RESID 48 (T): CA 62.600 62.600 62.390 0.210 RESID 48 (T): CB 70.000 70.000 69.463 0.537 RESID 48 (T): H 7.130 7.130 7.602 -0.472 RESID 49 (Y): N 129.100 129.100 127.659 1.441 RESID 49 (Y): HA 4.960 4.960 4.792 0.168 RESID 49 (Y): C 173.900 173.900 174.825 -0.925 RESID 49 (Y): CA 57.600 57.600 58.144 -0.544 RESID 49 (Y): CB 38.000 38.000 38.775 -0.775 RESID 49 (Y): H 9.020 9.020 8.618 0.402 RESID 50 (L): N 131.700 131.700 130.683 1.017 RESID 50 (L): HA 4.560 4.560 4.796 -0.236 RESID 50 (L): C 172.200 172.200 174.497 -2.297 RESID 50 (L): CA 52.600 52.600 51.253 1.347 RESID 50 (L): CB 42.900 42.900 43.591 -0.691 RESID 50 (L): H 8.600 8.600 8.600 0.000 RESID 51 (P): HA 4.440 4.440 4.697 -0.257 RESID 51 (P): C 176.800 176.800 176.323 0.477 RESID 51 (P): CA 62.700 62.700 62.455 0.245 RESID 51 (P): CB 32.900 32.900 31.323 1.577 RESID 52 (V): N 110.700 110.700 118.962 -8.262 RESID 52 (V): HA 4.720 4.720 4.604 0.116 RESID 52 (V): C 172.600 172.600 174.030 -1.430 RESID 52 (V): CA 59.600 59.600 59.829 -0.229 RESID 52 (V): CB 35.700 35.700 34.970 0.730 RESID 52 (V): H 8.230 8.230 8.372 -0.142 RESID 53 (C): N 122.200 122.200 123.305 -1.105 RESID 53 (C): HA 5.090 5.090 5.263 -0.173 RESID 53 (C): C 175.600 175.600 175.059 0.541 RESID 53 (C): CA 54.500 54.500 56.066 -1.566 RESID 53 (C): CB 39.300 39.300 28.257 11.043 RESID 53 (C): H 8.550 8.550 8.544 0.006 RESID 54 (G): N 115.900 115.900 114.004 1.896 RESID 54 (G): C 174.500 174.500 175.087 -0.587 RESID 54 (G): CA 44.700 44.700 43.878 0.822 RESID 54 (G): H 9.060 9.060 9.149 -0.089 RESID 55 (S): N 113.400 113.400 116.788 -3.388 RESID 55 (S): HA 3.760 3.760 3.897 -0.137 RESID 55 (S): C 173.300 173.300 174.520 -1.220 RESID 55 (S): CA 60.400 60.400 61.210 -0.810 RESID 55 (S): CB 62.300 62.300 63.189 -0.889 RESID 55 (S): H 9.270 9.270 8.672 0.598 RESID 56 (D): N 121.100 121.100 119.052 2.048 RESID 56 (D): HA 4.340 4.340 4.491 -0.151 RESID 56 (D): C 175.600 175.600 176.122 -0.522 RESID 56 (D): CA 53.100 53.100 53.717 -0.617 RESID 56 (D): CB 39.600 39.600 40.958 -1.358 RESID 56 (D): H 9.150 9.150 8.198 0.952 RESID 57 (Y): N 116.100 116.100 113.628 2.472 RESID 57 (Y): HA 4.010 4.010 4.233 -0.223 RESID 57 (Y): C 174.700 174.700 174.416 0.284 RESID 57 (Y): CA 61.000 61.000 59.072 1.927 RESID 57 (Y): CB 34.300 34.300 35.402 -1.102 RESID 57 (Y): H 8.630 8.630 7.607 1.023 RESID 58 (I): N 120.700 120.700 121.516 -0.816 RESID 58 (I): HA 4.010 4.010 4.313 -0.303 RESID 58 (I): C 174.900 174.900 175.480 -0.580 RESID 58 (I): CA 59.300 59.300 59.040 0.260 RESID 58 (I): CB 37.600 37.600 39.605 -2.005 RESID 58 (I): H 7.480 7.480 7.456 0.024 RESID 59 (T): N 123.700 123.700 123.573 0.127 RESID 59 (T): HA 4.670 4.670 4.730 -0.060 RESID 59 (T): C 174.800 174.800 173.831 0.969 RESID 59 (T): CA 62.700 62.700 62.705 -0.005 RESID 59 (T): CB 68.900 68.900 69.056 -0.156 RESID 59 (T): H 8.090 8.090 8.440 -0.350 RESID 60 (Y): N 129.700 129.700 126.929 2.771 RESID 60 (Y): HA 4.410 4.410 4.620 -0.210 RESID 60 (Y): C 177.200 177.200 177.123 0.077 RESID 60 (Y): CA 58.200 58.200 57.496 0.704 RESID 60 (Y): CB 41.800 41.800 40.403 1.397 RESID 60 (Y): H 9.550 9.550 9.266 0.284 RESID 61 (G): N 107.800 107.800 107.986 -0.186 RESID 61 (G): C 172.800 172.800 172.758 0.042 RESID 61 (G): CA 47.700 47.700 45.647 2.053 RESID 61 (G): H 9.310 9.310 8.974 0.336 RESID 62 (N): N 104.600 104.600 112.638 -8.038 RESID 62 (N): HA 4.950 4.950 4.969 -0.019 RESID 62 (N): C 176.700 176.700 175.031 1.669 RESID 62 (N): CA 52.500 52.500 52.068 0.432 RESID 62 (N): CB 39.900 39.900 39.367 0.533 RESID 62 (N): H 7.380 7.380 7.618 -0.238 RESID 63 (E): N 118.300 118.300 119.215 -0.915 RESID 63 (E): HA 3.890 3.890 4.113 -0.223 RESID 63 (E): C 176.100 176.100 177.541 -1.441 RESID 63 (E): CA 59.700 59.700 59.209 0.491 RESID 63 (E): CB 29.800 29.800 28.740 1.060 RESID 63 (E): H 9.310 9.310 8.746 0.564 RESID 64 (C): N 121.400 121.400 121.029 0.371 RESID 64 (C): HA 3.370 3.370 3.108 0.262 RESID 64 (C): C 177.700 177.700 176.460 1.240 RESID 64 (C): CA 60.100 60.100 61.754 -1.654 RESID 64 (C): CB 35.400 35.400 25.278 10.122 RESID 64 (C): H 8.270 8.270 7.617 0.653 RESID 65 (H): N 121.000 121.000 118.791 2.209 RESID 65 (H): HA 4.380 4.380 4.536 -0.156 RESID 65 (H): C 177.800 177.800 177.979 -0.179 RESID 65 (H): CA 59.700 59.700 59.061 0.639 RESID 65 (H): CB 29.500 29.500 29.403 0.097 RESID 65 (H): H 8.120 8.120 8.047 0.073 RESID 66 (L): N 122.300 122.300 121.389 0.911 RESID 66 (L): HA 2.850 2.850 3.224 -0.374 RESID 66 (L): C 178.300 178.300 177.566 0.734 RESID 66 (L): CA 58.500 58.500 57.230 1.270 RESID 66 (L): CB 40.600 40.600 41.158 -0.558 RESID 66 (L): H 7.630 7.630 7.683 -0.053 RESID 67 (C): N 117.500 117.500 119.301 -1.801 RESID 67 (C): HA 4.440 4.440 3.932 0.508 RESID 67 (C): C 176.700 176.700 176.800 -0.100 RESID 67 (C): CA 56.200 56.200 62.776 -6.576 RESID 67 (C): CB 35.100 35.100 25.910 9.190 RESID 67 (C): H 8.960 8.960 8.506 0.454 RESID 68 (T): N 118.000 118.000 115.604 2.396 RESID 68 (T): HA 3.800 3.800 3.837 -0.037 RESID 68 (T): C 175.400 175.400 176.515 -1.115 RESID 68 (T): CA 67.600 67.600 66.432 1.168 RESID 68 (T): CB 68.800 68.800 68.194 0.606 RESID 68 (T): H 8.330 8.330 8.339 -0.009 RESID 69 (E): N 121.300 121.300 122.056 -0.756 RESID 69 (E): HA 4.260 4.260 4.059 0.201 RESID 69 (E): C 180.000 180.000 178.718 1.282 RESID 69 (E): CA 58.200 58.200 59.050 -0.850 RESID 69 (E): CB 28.600 28.600 29.170 -0.570 RESID 69 (E): H 7.070 7.070 7.748 -0.678 RESID 70 (S): N 117.100 117.100 116.023 1.077 RESID 70 (S): HA 4.030 4.030 4.167 -0.137 RESID 70 (S): C 177.800 177.800 176.591 1.209 RESID 70 (S): CA 62.400 62.400 62.226 0.174 RESID 70 (S): CB 64.900 64.900 62.885 2.015 RESID 70 (S): H 9.040 9.040 7.989 1.051 RESID 71 (L): N 119.100 119.100 121.321 -2.221 RESID 71 (L): HA 4.200 4.200 4.034 0.166 RESID 71 (L): C 181.400 181.400 179.369 2.031 RESID 71 (L): CA 57.900 57.900 57.783 0.117 RESID 71 (L): CB 41.300 41.300 41.586 -0.286 RESID 71 (L): H 8.540 8.540 8.289 0.251 RESID 72 (K): N 121.700 121.700 120.975 0.725 RESID 72 (K): HA 4.040 4.040 4.102 -0.062 RESID 72 (K): C 177.600 177.600 178.031 -0.431 RESID 72 (K): CA 59.800 59.800 58.809 0.990 RESID 72 (K): CB 33.100 33.100 32.348 0.752 RESID 72 (K): H 8.380 8.380 8.531 -0.151 RESID 73 (S): N 111.300 111.300 112.782 -1.482 RESID 73 (S): HA 4.600 4.600 4.560 0.040 RESID 73 (S): C 175.300 175.300 173.286 2.014 RESID 73 (S): CA 58.300 58.300 58.688 -0.388 RESID 73 (S): CB 64.700 64.700 63.458 1.242 RESID 73 (S): H 8.150 8.150 8.133 0.017 RESID 74 (N): N 120.000 120.000 117.300 2.700 RESID 74 (N): HA 4.510 4.510 4.375 0.135 RESID 74 (N): C 175.600 175.600 175.649 -0.049 RESID 74 (N): CA 54.500 54.500 54.524 -0.024 RESID 74 (N): CB 37.100 37.100 36.450 0.650 RESID 74 (N): H 8.070 8.070 7.648 0.422 RESID 75 (G): N 103.900 103.900 104.472 -0.572 RESID 75 (G): C 174.700 174.700 173.762 0.938 RESID 75 (G): CA 45.000 45.000 45.651 -0.651 RESID 75 (G): H 8.970 8.970 8.775 0.195 RESID 76 (R): N 122.200 122.200 118.681 3.519 RESID 76 (R): HA 4.040 4.040 4.108 -0.068 RESID 76 (R): C 177.200 177.200 175.832 1.368 RESID 76 (R): CA 59.200 59.200 58.508 0.692 RESID 76 (R): CB 30.400 30.400 30.771 -0.371 RESID 76 (R): H 7.600 7.600 7.506 0.094 RESID 77 (V): N 117.000 117.000 119.132 -2.132 RESID 77 (V): HA 3.710 3.710 4.283 -0.573 RESID 77 (V): C 174.500 174.500 174.157 0.343 RESID 77 (V): CA 63.200 63.200 60.327 2.873 RESID 77 (V): CB 32.800 32.800 32.941 -0.141 RESID 77 (V): H 7.340 7.340 7.906 -0.566 RESID 78 (Q): N 125.000 125.000 127.367 -2.367 RESID 78 (Q): HA 4.480 4.480 4.574 -0.094 RESID 78 (Q): C 174.900 174.900 174.884 0.016 RESID 78 (Q): CA 52.800 52.800 53.715 -0.915 RESID 78 (Q): CB 32.600 32.600 31.371 1.229 RESID 78 (Q): H 8.510 8.510 8.587 -0.077 RESID 79 (F): N 121.400 121.400 122.233 -0.833 RESID 79 (F): HA 3.950 3.950 4.350 -0.400 RESID 79 (F): C 173.900 173.900 174.987 -1.087 RESID 79 (F): CA 60.300 60.300 59.112 1.188 RESID 79 (F): CB 39.900 39.900 39.428 0.472 RESID 79 (F): H 9.050 9.050 8.663 0.387 RESID 80 (L): N 128.900 128.900 129.548 -0.648 RESID 80 (L): HA 4.520 4.520 4.220 0.300 RESID 80 (L): C 175.700 175.700 175.582 0.118 RESID 80 (L): CA 56.000 56.000 55.400 0.600 RESID 80 (L): CB 44.400 44.400 43.651 0.749 RESID 80 (L): H 8.270 8.270 8.625 -0.355 RESID 81 (H): N 107.500 107.500 110.893 -3.393 RESID 81 (H): HA 4.370 4.370 4.373 -0.003 RESID 81 (H): C 172.000 172.000 172.502 -0.502 RESID 81 (H): CA 55.100 55.100 53.764 1.336 RESID 81 (H): CB 29.700 29.700 30.903 -1.203 RESID 81 (H): H 6.860 6.860 7.103 -0.243 RESID 82 (D): N 120.900 120.900 120.260 0.640 RESID 82 (D): HA 4.900 4.900 4.599 0.301 RESID 82 (D): C 178.500 178.500 177.075 1.425 RESID 82 (D): CA 55.600 55.600 55.724 -0.124 RESID 82 (D): CB 42.400 42.400 41.315 1.085 RESID 82 (D): H 9.330 9.330 8.520 0.810 RESID 83 (G): N 114.500 114.500 110.043 4.457 RESID 83 (G): C 170.400 170.400 173.925 -3.525 RESID 83 (G): CA 44.900 44.900 44.414 0.486 RESID 83 (G): H 8.330 8.330 8.058 0.272 RESID 84 (S): N 107.400 107.400 116.313 -8.913 RESID 84 (S): HA 4.140 4.140 4.278 -0.138 RESID 84 (S): C 176.400 176.400 175.587 0.813 RESID 84 (S): CA 58.300 58.300 58.993 -0.693 RESID 84 (S): CB 63.900 63.900 63.849 0.052 RESID 84 (S): H 7.870 7.870 8.417 -0.547 N HA C CA CB H RESID 22 (A): 2.578 -0.167 1.172 0.015 -0.716 0.229 RESID 23 (A): 3.053 -0.326 2.258 0.906 -0.918 0.889 RESID 24 (S): 2.803 0.203 0.797 -0.505 1.570 -0.121 RESID 25 (L): 3.682 0.076 -0.465 -0.583 -0.108 0.511 RESID 26 (S): 0.384 -0.132 -0.580 0.663 -1.349 0.258 RESID 27 (P): ----- -0.012 0.642 -0.078 2.008 ----- RESID 28 (K): -1.151 -0.285 0.218 0.441 0.671 0.133 RESID 29 (K): 1.823 -0.268 1.753 0.252 -0.106 0.247 RESID 30 (V): 2.366 -0.352 -0.310 1.760 -0.980 -0.250 RESID 31 (D): 0.239 0.289 0.873 -2.741 0.437 0.074 RESID 32 (C): -3.752 0.387 0.767 -4.963 6.572 0.409 RESID 33 (S): -0.661 -0.138 1.099 0.248 -0.303 0.146 RESID 34 (I): 0.889 0.322 0.038 -0.719 -0.151 -1.103 RESID 35 (Y): -1.171 -0.089 -1.749 -2.163 -1.281 0.073 RESID 36 (K): 0.293 0.063 -1.149 0.044 0.368 -0.563 RESID 37 (K): -0.310 0.022 -0.997 0.807 -0.196 -0.103 RESID 38 (Y): 0.126 0.022 -0.132 1.241 -0.071 -0.372 RESID 39 (P): ----- 0.185 1.149 -0.085 -0.764 ----- RESID 40 (V): 0.200 0.256 -1.075 -0.482 0.358 -0.143 RESID 41 (V): -5.573 0.099 -0.036 -1.290 -0.407 -0.530 RESID 42 (A): 2.874 -0.124 -0.205 0.262 -0.325 0.673 RESID 43 (I): -0.733 -0.474 1.345 1.704 -1.604 -0.021 RESID 44 (P): ----- 0.101 0.315 -0.633 -1.196 ----- RESID 45 (C): -1.443 0.790 ----- -6.267 6.801 0.003 RESID 46 (P): ----- 0.089 0.904 -0.523 0.554 ----- RESID 47 (I): 2.344 0.151 0.176 -0.609 0.210 0.526 RESID 48 (T): -2.297 -0.504 -0.461 0.210 0.537 -0.472 RESID 49 (Y): 1.441 0.168 -0.925 -0.544 -0.775 0.402 RESID 50 (L): 1.017 -0.236 -2.297 1.347 -0.691 0.000 RESID 51 (P): ----- -0.257 0.477 0.245 1.577 ----- RESID 52 (V): -8.262 0.116 -1.430 -0.229 0.730 -0.142 RESID 53 (C): -1.105 -0.173 0.541 -1.566 11.043 0.006 RESID 54 (G): 1.896 ----- -0.587 0.822 ----- -0.089 RESID 55 (S): -3.388 -0.137 -1.220 -0.810 -0.889 0.598 RESID 56 (D): 2.048 -0.151 -0.522 -0.617 -1.358 0.952 RESID 57 (Y): 2.472 -0.223 0.284 1.927 -1.102 1.023 RESID 58 (I): -0.816 -0.303 -0.580 0.260 -2.005 0.024 RESID 59 (T): 0.127 -0.060 0.969 -0.005 -0.156 -0.350 RESID 60 (Y): 2.771 -0.210 0.077 0.704 1.397 0.284 RESID 61 (G): -0.186 ----- 0.042 2.053 ----- 0.336 RESID 62 (N): -8.038 -0.019 1.669 0.432 0.533 -0.238 RESID 63 (E): -0.915 -0.223 -1.441 0.491 1.060 0.564 RESID 64 (C): 0.371 0.262 1.240 -1.654 10.122 0.653 RESID 65 (H): 2.209 -0.156 -0.179 0.639 0.097 0.073 RESID 66 (L): 0.911 -0.374 0.734 1.270 -0.558 -0.053 RESID 67 (C): -1.801 0.508 -0.100 -6.576 9.190 0.454 RESID 68 (T): 2.396 -0.037 -1.115 1.168 0.606 -0.009 RESID 69 (E): -0.756 0.201 1.282 -0.850 -0.570 -0.678 RESID 70 (S): 1.077 -0.137 1.209 0.174 2.015 1.051 RESID 71 (L): -2.221 0.166 2.031 0.117 -0.286 0.251 RESID 72 (K): 0.725 -0.062 -0.431 0.990 0.752 -0.151 RESID 73 (S): -1.482 0.040 2.014 -0.388 1.242 0.017 RESID 74 (N): 2.700 0.135 -0.049 -0.024 0.650 0.422 RESID 75 (G): -0.572 ----- 0.938 -0.651 ----- 0.195 RESID 76 (R): 3.519 -0.068 1.368 0.692 -0.371 0.094 RESID 77 (V): -2.132 -0.573 0.343 2.873 -0.141 -0.566 RESID 78 (Q): -2.367 -0.094 0.016 -0.915 1.229 -0.077 RESID 79 (F): -0.833 -0.400 -1.087 1.188 0.472 0.387 RESID 80 (L): -0.648 0.300 0.118 0.600 0.749 -0.355 RESID 81 (H): -3.393 -0.003 -0.502 1.336 -1.203 -0.243 RESID 82 (D): 0.640 0.301 1.425 -0.124 1.085 0.810 RESID 83 (G): 4.457 ----- -3.525 0.486 ----- 0.272 RESID 84 (S): -8.913 -0.138 0.813 -0.693 0.052 -0.547 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 59 Average Difference: 0.247 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 68 Average Difference: 0.010 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 63 Average Difference: -0.125 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.634 ppm Count: 64 Average Difference: 0.144 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 2.741 ppm Count: 60 Average Difference: -0.774 +/- 2.652 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 59 Average Difference: -0.102 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 122.702 -0.902 RESID 21 (E): HA 4.390 4.390 4.321 0.069 RESID 21 (E): C 176.100 176.100 175.671 0.429 RESID 21 (E): CA 56.200 56.200 56.328 -0.128 RESID 21 (E): CB 30.300 30.300 29.821 0.479 RESID 21 (E): H 8.860 8.860 8.682 0.178 RESID 22 (A): N 126.000 126.000 123.243 2.757 RESID 22 (A): HA 4.270 4.270 4.576 -0.306 RESID 22 (A): C 177.700 177.700 176.803 0.897 RESID 22 (A): CA 52.600 52.600 51.581 1.019 RESID 22 (A): CB 19.100 19.100 20.192 -1.091 RESID 22 (A): H 8.550 8.550 7.796 0.754 RESID 23 (A): N 123.600 123.600 125.193 -1.593 RESID 23 (A): HA 4.310 4.310 4.571 -0.261 RESID 23 (A): C 177.900 177.900 177.740 0.160 RESID 23 (A): CA 52.600 52.600 52.068 0.532 RESID 23 (A): CB 19.100 19.100 18.233 0.867 RESID 23 (A): H 8.400 8.400 8.556 -0.156 RESID 24 (S): N 115.100 115.100 113.977 1.123 RESID 24 (S): HA 4.440 4.440 4.332 0.108 RESID 24 (S): C 174.500 174.500 174.908 -0.408 RESID 24 (S): CA 58.200 58.200 58.345 -0.145 RESID 24 (S): CB 63.800 63.800 63.324 0.476 RESID 24 (S): H 8.300 8.300 7.389 0.911 RESID 25 (L): N 124.200 124.200 123.225 0.975 RESID 25 (L): HA 4.430 4.430 4.476 -0.046 RESID 25 (L): C 177.300 177.300 176.617 0.683 RESID 25 (L): CA 55.100 55.100 54.499 0.601 RESID 25 (L): CB 42.400 42.400 41.176 1.224 RESID 25 (L): H 8.320 8.320 7.966 0.354 RESID 26 (S): N 118.100 118.100 120.719 -2.619 RESID 26 (S): HA 4.780 4.780 4.884 -0.104 RESID 26 (S): C 172.500 172.500 174.273 -1.773 RESID 26 (S): CA 56.400 56.400 56.148 0.252 RESID 26 (S): CB 63.300 63.300 63.886 -0.586 RESID 26 (S): H 8.330 8.330 8.201 0.129 RESID 27 (P): HA 4.470 4.470 4.507 -0.037 RESID 27 (P): C 176.600 176.600 175.476 1.124 RESID 27 (P): CA 63.000 63.000 62.770 0.230 RESID 27 (P): CB 32.400 32.400 30.474 1.925 RESID 28 (K): N 122.600 122.600 122.190 0.410 RESID 28 (K): HA 4.220 4.220 4.334 -0.114 RESID 28 (K): C 175.600 175.600 175.322 0.278 RESID 28 (K): CA 56.500 56.500 55.860 0.640 RESID 28 (K): CB 33.100 33.100 33.955 -0.855 RESID 28 (K): H 8.410 8.410 7.960 0.450 RESID 29 (K): N 123.700 123.700 122.304 1.396 RESID 29 (K): HA 4.320 4.320 4.205 0.115 RESID 29 (K): C 175.800 175.800 173.993 1.807 RESID 29 (K): CA 55.300 55.300 54.708 0.592 RESID 29 (K): CB 33.900 33.900 34.305 -0.405 RESID 29 (K): H 8.290 8.290 8.017 0.273 RESID 30 (V): N 122.800 122.800 120.030 2.770 RESID 30 (V): HA 3.830 3.830 3.887 -0.057 RESID 30 (V): C 174.400 174.400 175.219 -0.819 RESID 30 (V): CA 62.200 62.200 61.486 0.714 RESID 30 (V): CB 33.400 33.400 33.304 0.096 RESID 30 (V): H 8.010 8.010 8.124 -0.114 RESID 31 (D): N 126.200 126.200 128.438 -2.238 RESID 31 (D): HA 4.820 4.820 4.649 0.171 RESID 31 (D): C 176.800 176.800 175.317 1.483 RESID 31 (D): CA 52.200 52.200 53.887 -1.687 RESID 31 (D): CB 41.000 41.000 40.173 0.827 RESID 31 (D): H 8.580 8.580 8.663 -0.083 RESID 32 (C): N 121.600 121.600 123.700 -2.100 RESID 32 (C): HA 5.050 5.050 4.860 0.190 RESID 32 (C): C 176.800 176.800 176.033 0.767 RESID 32 (C): CA 53.400 53.400 58.445 -5.045 RESID 32 (C): CB 33.400 33.400 27.591 5.809 RESID 32 (C): H 9.070 9.070 8.430 0.640 RESID 33 (S): N 118.000 118.000 117.312 0.688 RESID 33 (S): HA 4.030 4.030 4.136 -0.106 RESID 33 (S): C 177.100 177.100 176.051 1.049 RESID 33 (S): CA 62.400 62.400 61.249 1.151 RESID 33 (S): CB 62.600 62.600 63.119 -0.519 RESID 33 (S): H 8.760 8.760 7.685 1.075 RESID 34 (I): N 117.700 117.700 116.928 0.772 RESID 34 (I): HA 3.990 3.990 3.703 0.287 RESID 34 (I): C 176.600 176.600 176.715 -0.115 RESID 34 (I): CA 63.500 63.500 64.264 -0.764 RESID 34 (I): CB 37.400 37.400 37.687 -0.287 RESID 34 (I): H 7.200 7.200 8.514 -1.315 RESID 35 (Y): N 118.000 118.000 118.070 -0.070 RESID 35 (Y): HA 4.610 4.610 4.692 -0.082 RESID 35 (Y): C 176.300 176.300 177.520 -1.220 RESID 35 (Y): CA 58.800 58.800 59.094 -0.294 RESID 35 (Y): CB 37.600 37.600 37.791 -0.191 RESID 35 (Y): H 7.470 7.470 7.849 -0.379 RESID 36 (K): N 119.200 119.200 118.520 0.680 RESID 36 (K): HA 4.230 4.230 4.162 0.068 RESID 36 (K): C 176.300 176.300 177.013 -0.713 RESID 36 (K): CA 58.700 58.700 58.205 0.495 RESID 36 (K): CB 32.300 32.300 31.729 0.571 RESID 36 (K): H 7.590 7.590 7.335 0.255 RESID 37 (K): N 115.100 115.100 116.362 -1.262 RESID 37 (K): HA 4.150 4.150 4.068 0.082 RESID 37 (K): C 175.500 175.500 176.554 -1.054 RESID 37 (K): CA 56.700 56.700 57.051 -0.351 RESID 37 (K): CB 31.700 31.700 32.223 -0.523 RESID 37 (K): H 7.410 7.410 7.417 -0.007 RESID 38 (Y): N 120.200 120.200 119.520 0.680 RESID 38 (Y): HA 4.810 4.810 4.783 0.027 RESID 38 (Y): C 173.600 173.600 173.649 -0.049 RESID 38 (Y): CA 56.500 56.500 54.663 1.837 RESID 38 (Y): CB 38.200 38.200 37.910 0.290 RESID 38 (Y): H 7.390 7.390 7.547 -0.157 RESID 39 (P): HA 4.580 4.580 4.490 0.090 RESID 39 (P): C 179.000 179.000 177.245 1.755 RESID 39 (P): CA 63.100 63.100 62.715 0.385 RESID 39 (P): CB 31.700 31.700 32.728 -1.028 RESID 40 (V): N 123.200 123.200 121.201 1.999 RESID 40 (V): HA 4.020 4.020 3.846 0.174 RESID 40 (V): C 176.400 176.400 176.906 -0.506 RESID 40 (V): CA 64.700 64.700 65.239 -0.539 RESID 40 (V): CB 32.000 32.000 31.141 0.859 RESID 40 (V): H 8.400 8.400 8.478 -0.078 RESID 41 (V): N 110.600 110.600 112.359 -1.759 RESID 41 (V): HA 4.210 4.210 4.162 0.048 RESID 41 (V): C 175.600 175.600 175.931 -0.331 RESID 41 (V): CA 61.500 61.500 63.354 -1.854 RESID 41 (V): CB 31.800 31.800 31.355 0.445 RESID 41 (V): H 7.140 7.140 7.795 -0.655 RESID 42 (A): N 126.600 126.600 124.471 2.129 RESID 42 (A): HA 4.490 4.490 4.599 -0.109 RESID 42 (A): C 175.700 175.700 175.738 -0.038 RESID 42 (A): CA 51.400 51.400 51.191 0.209 RESID 42 (A): CB 19.100 19.100 19.527 -0.427 RESID 42 (A): H 8.280 8.280 7.449 0.831 RESID 43 (I): N 123.300 123.300 124.168 -0.868 RESID 43 (I): HA 3.840 3.840 4.257 -0.417 RESID 43 (I): C 174.900 174.900 173.534 1.366 RESID 43 (I): CA 59.500 59.500 57.788 1.712 RESID 43 (I): CB 39.000 39.000 40.479 -1.479 RESID 43 (I): H 7.970 7.970 7.955 0.014 RESID 44 (P): HA 4.480 4.480 4.428 0.052 RESID 44 (P): C 175.900 175.900 175.563 0.337 RESID 44 (P): CA 61.800 61.800 62.261 -0.461 RESID 44 (P): CB 30.400 30.400 31.669 -1.270 RESID 45 (C): N 120.500 120.500 121.755 -1.255 RESID 45 (C): HA 5.390 5.390 4.541 0.849 RESID 45 (C): CA 49.900 49.900 56.205 -6.305 RESID 45 (C): CB 35.400 35.400 28.813 6.587 RESID 45 (C): H 8.290 8.290 8.265 0.025 RESID 46 (P): HA 4.650 4.650 4.596 0.054 RESID 46 (P): C 177.000 177.000 176.167 0.833 RESID 46 (P): CA 62.400 62.400 62.581 -0.181 RESID 46 (P): CB 32.900 32.900 32.505 0.395 RESID 47 (I): N 116.600 116.600 113.617 2.983 RESID 47 (I): HA 4.360 4.360 4.188 0.172 RESID 47 (I): C 176.200 176.200 175.874 0.326 RESID 47 (I): CA 61.300 61.300 61.815 -0.515 RESID 47 (I): CB 38.000 38.000 37.583 0.417 RESID 47 (I): H 8.590 8.590 8.077 0.513 RESID 48 (T): N 114.700 114.700 117.148 -2.448 RESID 48 (T): HA 3.890 3.890 4.283 -0.393 RESID 48 (T): C 173.200 173.200 173.773 -0.573 RESID 48 (T): CA 62.600 62.600 63.091 -0.491 RESID 48 (T): CB 70.000 70.000 69.215 0.785 RESID 48 (T): H 7.130 7.130 7.599 -0.469 RESID 49 (Y): N 129.100 129.100 127.874 1.226 RESID 49 (Y): HA 4.960 4.960 4.967 -0.007 RESID 49 (Y): C 173.900 173.900 174.574 -0.674 RESID 49 (Y): CA 57.600 57.600 57.336 0.264 RESID 49 (Y): CB 38.000 38.000 39.219 -1.219 RESID 49 (Y): H 9.020 9.020 8.520 0.500 RESID 50 (L): N 131.700 131.700 130.501 1.199 RESID 50 (L): HA 4.560 4.560 4.736 -0.176 RESID 50 (L): C 172.200 172.200 174.417 -2.217 RESID 50 (L): CA 52.600 52.600 51.266 1.334 RESID 50 (L): CB 42.900 42.900 43.728 -0.828 RESID 50 (L): H 8.600 8.600 8.573 0.027 RESID 51 (P): HA 4.440 4.440 4.549 -0.109 RESID 51 (P): C 176.800 176.800 176.574 0.226 RESID 51 (P): CA 62.700 62.700 62.526 0.173 RESID 51 (P): CB 32.900 32.900 31.085 1.815 RESID 52 (V): N 110.700 110.700 117.380 -6.680 RESID 52 (V): HA 4.720 4.720 4.692 0.028 RESID 52 (V): C 172.600 172.600 173.637 -1.037 RESID 52 (V): CA 59.600 59.600 59.395 0.205 RESID 52 (V): CB 35.700 35.700 35.571 0.129 RESID 52 (V): H 8.230 8.230 8.446 -0.216 RESID 53 (C): N 122.200 122.200 122.157 0.043 RESID 53 (C): HA 5.090 5.090 5.255 -0.165 RESID 53 (C): C 175.600 175.600 174.938 0.662 RESID 53 (C): CA 54.500 54.500 56.235 -1.735 RESID 53 (C): CB 39.300 39.300 28.788 10.512 RESID 53 (C): H 8.550 8.550 8.591 -0.041 RESID 54 (G): N 115.900 115.900 113.210 2.690 RESID 54 (G): C 174.500 174.500 174.971 -0.471 RESID 54 (G): CA 44.700 44.700 43.883 0.817 RESID 54 (G): H 9.060 9.060 8.807 0.253 RESID 55 (S): N 113.400 113.400 115.483 -2.083 RESID 55 (S): HA 3.760 3.760 3.915 -0.155 RESID 55 (S): C 173.300 173.300 174.943 -1.643 RESID 55 (S): CA 60.400 60.400 60.847 -0.447 RESID 55 (S): CB 62.300 62.300 63.188 -0.888 RESID 55 (S): H 9.270 9.270 8.716 0.554 RESID 56 (D): N 121.100 121.100 120.494 0.606 RESID 56 (D): HA 4.340 4.340 4.573 -0.233 RESID 56 (D): C 175.600 175.600 175.745 -0.145 RESID 56 (D): CA 53.100 53.100 53.845 -0.745 RESID 56 (D): CB 39.600 39.600 40.738 -1.138 RESID 56 (D): H 9.150 9.150 8.178 0.972 RESID 57 (Y): N 116.100 116.100 114.450 1.650 RESID 57 (Y): HA 4.010 4.010 4.177 -0.167 RESID 57 (Y): C 174.700 174.700 174.334 0.366 RESID 57 (Y): CA 61.000 61.000 58.820 2.180 RESID 57 (Y): CB 34.300 34.300 35.363 -1.063 RESID 57 (Y): H 8.630 8.630 7.552 1.078 RESID 58 (I): N 120.700 120.700 121.028 -0.328 RESID 58 (I): HA 4.010 4.010 4.227 -0.217 RESID 58 (I): C 174.900 174.900 175.397 -0.497 RESID 58 (I): CA 59.300 59.300 59.185 0.115 RESID 58 (I): CB 37.600 37.600 39.223 -1.623 RESID 58 (I): H 7.480 7.480 7.393 0.087 RESID 59 (T): N 123.700 123.700 123.284 0.416 RESID 59 (T): HA 4.670 4.670 4.594 0.076 RESID 59 (T): C 174.800 174.800 173.777 1.023 RESID 59 (T): CA 62.700 62.700 62.484 0.216 RESID 59 (T): CB 68.900 68.900 69.079 -0.179 RESID 59 (T): H 8.090 8.090 8.389 -0.299 RESID 60 (Y): N 129.700 129.700 126.055 3.645 RESID 60 (Y): HA 4.410 4.410 4.693 -0.283 RESID 60 (Y): C 177.200 177.200 176.766 0.434 RESID 60 (Y): CA 58.200 58.200 57.222 0.978 RESID 60 (Y): CB 41.800 41.800 40.425 1.375 RESID 60 (Y): H 9.550 9.550 9.146 0.404 RESID 61 (G): N 107.800 107.800 108.436 -0.636 RESID 61 (G): C 172.800 172.800 172.697 0.103 RESID 61 (G): CA 47.700 47.700 45.785 1.915 RESID 61 (G): H 9.310 9.310 9.121 0.189 RESID 62 (N): N 104.600 104.600 113.083 -8.483 RESID 62 (N): HA 4.950 4.950 5.072 -0.122 RESID 62 (N): C 176.700 176.700 174.991 1.709 RESID 62 (N): CA 52.500 52.500 51.982 0.518 RESID 62 (N): CB 39.900 39.900 39.777 0.123 RESID 62 (N): H 7.380 7.380 7.787 -0.407 RESID 63 (E): N 118.300 118.300 119.952 -1.652 RESID 63 (E): HA 3.890 3.890 4.108 -0.218 RESID 63 (E): C 176.100 176.100 177.494 -1.394 RESID 63 (E): CA 59.700 59.700 59.364 0.336 RESID 63 (E): CB 29.800 29.800 28.612 1.188 RESID 63 (E): H 9.310 9.310 8.742 0.568 RESID 64 (C): N 121.400 121.400 120.797 0.603 RESID 64 (C): HA 3.370 3.370 3.469 -0.099 RESID 64 (C): C 177.700 177.700 176.360 1.340 RESID 64 (C): CA 60.100 60.100 61.593 -1.493 RESID 64 (C): CB 35.400 35.400 25.507 9.893 RESID 64 (C): H 8.270 8.270 8.177 0.093 RESID 65 (H): N 121.000 121.000 118.762 2.238 RESID 65 (H): HA 4.380 4.380 4.315 0.065 RESID 65 (H): C 177.800 177.800 177.780 0.020 RESID 65 (H): CA 59.700 59.700 58.623 1.077 RESID 65 (H): CB 29.500 29.500 29.091 0.409 RESID 65 (H): H 8.120 8.120 8.457 -0.337 RESID 66 (L): N 122.300 122.300 121.091 1.209 RESID 66 (L): HA 2.850 2.850 3.191 -0.341 RESID 66 (L): C 178.300 178.300 178.396 -0.096 RESID 66 (L): CA 58.500 58.500 57.711 0.789 RESID 66 (L): CB 40.600 40.600 41.349 -0.750 RESID 66 (L): H 7.630 7.630 7.786 -0.156 RESID 67 (C): N 117.500 117.500 118.271 -0.771 RESID 67 (C): HA 4.440 4.440 4.055 0.385 RESID 67 (C): C 176.700 176.700 177.040 -0.340 RESID 67 (C): CA 56.200 56.200 61.224 -5.024 RESID 67 (C): CB 35.100 35.100 25.010 10.090 RESID 67 (C): H 8.960 8.960 8.198 0.762 RESID 68 (T): N 118.000 118.000 117.810 0.190 RESID 68 (T): HA 3.800 3.800 3.848 -0.048 RESID 68 (T): C 175.400 175.400 176.681 -1.281 RESID 68 (T): CA 67.600 67.600 67.165 0.435 RESID 68 (T): CB 68.800 68.800 68.476 0.324 RESID 68 (T): H 8.330 8.330 8.188 0.142 RESID 69 (E): N 121.300 121.300 120.814 0.486 RESID 69 (E): HA 4.260 4.260 4.152 0.108 RESID 69 (E): C 180.000 180.000 179.153 0.847 RESID 69 (E): CA 58.200 58.200 59.075 -0.875 RESID 69 (E): CB 28.600 28.600 29.085 -0.485 RESID 69 (E): H 7.070 7.070 7.652 -0.582 RESID 70 (S): N 117.100 117.100 117.086 0.014 RESID 70 (S): HA 4.030 4.030 4.363 -0.333 RESID 70 (S): C 177.800 177.800 176.710 1.090 RESID 70 (S): CA 62.400 62.400 61.702 0.698 RESID 70 (S): CB 64.900 64.900 62.992 1.907 RESID 70 (S): H 9.040 9.040 8.224 0.816 RESID 71 (L): N 119.100 119.100 120.867 -1.767 RESID 71 (L): HA 4.200 4.200 4.090 0.110 RESID 71 (L): C 181.400 181.400 178.892 2.508 RESID 71 (L): CA 57.900 57.900 57.630 0.270 RESID 71 (L): CB 41.300 41.300 41.862 -0.562 RESID 71 (L): H 8.540 8.540 8.404 0.136 RESID 72 (K): N 121.700 121.700 119.237 2.463 RESID 72 (K): HA 4.040 4.040 4.106 -0.066 RESID 72 (K): C 177.600 177.600 178.141 -0.541 RESID 72 (K): CA 59.800 59.800 58.850 0.950 RESID 72 (K): CB 33.100 33.100 32.768 0.332 RESID 72 (K): H 8.380 8.380 7.916 0.464 RESID 73 (S): N 111.300 111.300 112.456 -1.156 RESID 73 (S): HA 4.600 4.600 4.453 0.147 RESID 73 (S): C 175.300 175.300 174.338 0.962 RESID 73 (S): CA 58.300 58.300 58.153 0.147 RESID 73 (S): CB 64.700 64.700 64.309 0.391 RESID 73 (S): H 8.150 8.150 8.120 0.030 RESID 74 (N): N 120.000 120.000 120.807 -0.807 RESID 74 (N): HA 4.510 4.510 4.387 0.123 RESID 74 (N): C 175.600 175.600 175.312 0.288 RESID 74 (N): CA 54.500 54.500 53.742 0.758 RESID 74 (N): CB 37.100 37.100 36.879 0.221 RESID 74 (N): H 8.070 8.070 7.459 0.611 RESID 75 (G): N 103.900 103.900 106.558 -2.658 RESID 75 (G): C 174.700 174.700 173.783 0.917 RESID 75 (G): CA 45.000 45.000 45.716 -0.716 RESID 75 (G): H 8.970 8.970 8.836 0.134 RESID 76 (R): N 122.200 122.200 119.800 2.400 RESID 76 (R): HA 4.040 4.040 4.118 -0.078 RESID 76 (R): C 177.200 177.200 175.993 1.207 RESID 76 (R): CA 59.200 59.200 58.435 0.765 RESID 76 (R): CB 30.400 30.400 30.910 -0.510 RESID 76 (R): H 7.600 7.600 7.788 -0.188 RESID 77 (V): N 117.000 117.000 119.138 -2.138 RESID 77 (V): HA 3.710 3.710 4.807 -1.097 RESID 77 (V): C 174.500 174.500 174.091 0.409 RESID 77 (V): CA 63.200 63.200 60.395 2.805 RESID 77 (V): CB 32.800 32.800 33.020 -0.220 RESID 77 (V): H 7.340 7.340 7.413 -0.073 RESID 78 (Q): N 125.000 125.000 127.493 -2.493 RESID 78 (Q): HA 4.480 4.480 4.718 -0.238 RESID 78 (Q): C 174.900 174.900 173.737 1.163 RESID 78 (Q): CA 52.800 52.800 53.017 -0.218 RESID 78 (Q): CB 32.600 32.600 33.150 -0.550 RESID 78 (Q): H 8.510 8.510 8.918 -0.407 RESID 79 (F): N 121.400 121.400 122.120 -0.720 RESID 79 (F): HA 3.950 3.950 4.319 -0.369 RESID 79 (F): C 173.900 173.900 174.986 -1.086 RESID 79 (F): CA 60.300 60.300 60.178 0.122 RESID 79 (F): CB 39.900 39.900 39.268 0.632 RESID 79 (F): H 9.050 9.050 8.740 0.310 RESID 80 (L): N 128.900 128.900 128.344 0.556 RESID 80 (L): HA 4.520 4.520 4.460 0.060 RESID 80 (L): C 175.700 175.700 174.647 1.053 RESID 80 (L): CA 56.000 56.000 55.613 0.387 RESID 80 (L): CB 44.400 44.400 44.042 0.358 RESID 80 (L): H 8.270 8.270 8.583 -0.313 RESID 81 (H): N 107.500 107.500 110.898 -3.398 RESID 81 (H): HA 4.370 4.370 4.369 0.001 RESID 81 (H): C 172.000 172.000 172.492 -0.492 RESID 81 (H): CA 55.100 55.100 53.184 1.916 RESID 81 (H): CB 29.700 29.700 31.653 -1.953 RESID 81 (H): H 6.860 6.860 6.872 -0.012 RESID 82 (D): N 120.900 120.900 121.538 -0.638 RESID 82 (D): HA 4.900 4.900 4.491 0.409 RESID 82 (D): C 178.500 178.500 176.759 1.741 RESID 82 (D): CA 55.600 55.600 55.342 0.258 RESID 82 (D): CB 42.400 42.400 41.920 0.480 RESID 82 (D): H 9.330 9.330 8.570 0.760 RESID 83 (G): N 114.500 114.500 113.254 1.246 RESID 83 (G): C 170.400 170.400 173.610 -3.210 RESID 83 (G): CA 44.900 44.900 44.388 0.512 RESID 83 (G): H 8.330 8.330 8.495 -0.165 RESID 84 (S): N 107.400 107.400 116.288 -8.888 RESID 84 (S): HA 4.140 4.140 4.358 -0.218 RESID 84 (S): C 176.400 176.400 175.296 1.104 RESID 84 (S): CA 58.300 58.300 58.840 -0.540 RESID 84 (S): CB 63.900 63.900 63.970 -0.070 RESID 84 (S): H 7.870 7.870 8.176 -0.306 N HA C CA CB H RESID 22 (A): 2.757 -0.306 0.897 1.019 -1.091 0.754 RESID 23 (A): -1.593 -0.261 0.160 0.532 0.867 -0.156 RESID 24 (S): 1.123 0.108 -0.408 -0.145 0.476 0.911 RESID 25 (L): 0.975 -0.046 0.683 0.601 1.224 0.354 RESID 26 (S): -2.619 -0.104 -1.773 0.252 -0.586 0.129 RESID 27 (P): ----- -0.037 1.124 0.230 1.925 ----- RESID 28 (K): 0.410 -0.114 0.278 0.640 -0.855 0.450 RESID 29 (K): 1.396 0.115 1.807 0.592 -0.405 0.273 RESID 30 (V): 2.770 -0.057 -0.819 0.714 0.096 -0.114 RESID 31 (D): -2.238 0.171 1.483 -1.687 0.827 -0.083 RESID 32 (C): -2.100 0.190 0.767 -5.045 5.809 0.640 RESID 33 (S): 0.688 -0.106 1.049 1.151 -0.519 1.075 RESID 34 (I): 0.772 0.287 -0.115 -0.764 -0.287 -1.315 RESID 35 (Y): -0.070 -0.082 -1.220 -0.294 -0.191 -0.379 RESID 36 (K): 0.680 0.068 -0.713 0.495 0.571 0.255 RESID 37 (K): -1.262 0.082 -1.054 -0.351 -0.523 -0.007 RESID 38 (Y): 0.680 0.027 -0.049 1.837 0.290 -0.157 RESID 39 (P): ----- 0.090 1.755 0.385 -1.028 ----- RESID 40 (V): 1.999 0.174 -0.506 -0.539 0.859 -0.078 RESID 41 (V): -1.759 0.048 -0.331 -1.854 0.445 -0.655 RESID 42 (A): 2.129 -0.109 -0.038 0.209 -0.427 0.831 RESID 43 (I): -0.868 -0.417 1.366 1.712 -1.479 0.014 RESID 44 (P): ----- 0.052 0.337 -0.461 -1.270 ----- RESID 45 (C): -1.255 0.849 ----- -6.305 6.587 0.025 RESID 46 (P): ----- 0.054 0.833 -0.181 0.395 ----- RESID 47 (I): 2.983 0.172 0.326 -0.515 0.417 0.513 RESID 48 (T): -2.448 -0.393 -0.573 -0.491 0.785 -0.469 RESID 49 (Y): 1.226 -0.007 -0.674 0.264 -1.219 0.500 RESID 50 (L): 1.199 -0.176 -2.217 1.334 -0.828 0.027 RESID 51 (P): ----- -0.109 0.226 0.173 1.815 ----- RESID 52 (V): -6.680 0.028 -1.037 0.205 0.129 -0.216 RESID 53 (C): 0.043 -0.165 0.662 -1.735 10.512 -0.041 RESID 54 (G): 2.690 ----- -0.471 0.817 ----- 0.253 RESID 55 (S): -2.083 -0.155 -1.643 -0.447 -0.888 0.554 RESID 56 (D): 0.606 -0.233 -0.145 -0.745 -1.138 0.972 RESID 57 (Y): 1.650 -0.167 0.366 2.180 -1.063 1.078 RESID 58 (I): -0.328 -0.217 -0.497 0.115 -1.623 0.087 RESID 59 (T): 0.416 0.076 1.023 0.216 -0.179 -0.299 RESID 60 (Y): 3.645 -0.283 0.434 0.978 1.375 0.404 RESID 61 (G): -0.636 ----- 0.103 1.915 ----- 0.189 RESID 62 (N): -8.483 -0.122 1.709 0.518 0.123 -0.407 RESID 63 (E): -1.652 -0.218 -1.394 0.336 1.188 0.568 RESID 64 (C): 0.603 -0.099 1.340 -1.493 9.893 0.093 RESID 65 (H): 2.238 0.065 0.020 1.077 0.409 -0.337 RESID 66 (L): 1.209 -0.341 -0.096 0.789 -0.750 -0.156 RESID 67 (C): -0.771 0.385 -0.340 -5.024 10.090 0.762 RESID 68 (T): 0.190 -0.048 -1.281 0.435 0.324 0.142 RESID 69 (E): 0.486 0.108 0.847 -0.875 -0.485 -0.582 RESID 70 (S): 0.014 -0.333 1.090 0.698 1.907 0.816 RESID 71 (L): -1.767 0.110 2.508 0.270 -0.562 0.136 RESID 72 (K): 2.463 -0.066 -0.541 0.950 0.332 0.464 RESID 73 (S): -1.156 0.147 0.962 0.147 0.391 0.030 RESID 74 (N): -0.807 0.123 0.288 0.758 0.221 0.611 RESID 75 (G): -2.658 ----- 0.917 -0.716 ----- 0.134 RESID 76 (R): 2.400 -0.078 1.207 0.765 -0.510 -0.188 RESID 77 (V): -2.138 -1.097 0.409 2.805 -0.220 -0.073 RESID 78 (Q): -2.493 -0.238 1.163 -0.218 -0.550 -0.407 RESID 79 (F): -0.720 -0.369 -1.086 0.122 0.632 0.310 RESID 80 (L): 0.556 0.060 1.053 0.387 0.358 -0.313 RESID 81 (H): -3.398 0.001 -0.492 1.916 -1.953 -0.012 RESID 82 (D): -0.638 0.409 1.741 0.258 0.480 0.760 RESID 83 (G): 1.246 ----- -3.210 0.512 ----- -0.165 RESID 84 (S): -8.888 -0.218 1.104 -0.540 -0.070 -0.306 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 59 Average Difference: 0.342 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 68 Average Difference: 0.034 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 63 Average Difference: -0.155 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 64 Average Difference: -0.012 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 2.677 ppm Count: 60 Average Difference: -0.692 +/- 2.608 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 59 Average Difference: -0.142 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 123.976 -2.176 RESID 21 (E): HA 4.390 4.390 4.485 -0.095 RESID 21 (E): C 176.100 176.100 175.228 0.872 RESID 21 (E): CA 56.200 56.200 56.420 -0.220 RESID 21 (E): CB 30.300 30.300 28.965 1.335 RESID 21 (E): H 8.860 8.860 8.431 0.429 RESID 22 (A): N 126.000 126.000 124.433 1.567 RESID 22 (A): HA 4.270 4.270 4.456 -0.186 RESID 22 (A): C 177.700 177.700 177.031 0.669 RESID 22 (A): CA 52.600 52.600 52.533 0.067 RESID 22 (A): CB 19.100 19.100 19.113 -0.013 RESID 22 (A): H 8.550 8.550 8.578 -0.028 RESID 23 (A): N 123.600 123.600 122.740 0.860 RESID 23 (A): HA 4.310 4.310 3.984 0.326 RESID 23 (A): C 177.900 177.900 177.239 0.661 RESID 23 (A): CA 52.600 52.600 53.687 -1.087 RESID 23 (A): CB 19.100 19.100 17.819 1.281 RESID 23 (A): H 8.400 8.400 8.649 -0.249 RESID 24 (S): N 115.100 115.100 113.369 1.731 RESID 24 (S): HA 4.440 4.440 4.654 -0.214 RESID 24 (S): C 174.500 174.500 173.120 1.380 RESID 24 (S): CA 58.200 58.200 57.807 0.393 RESID 24 (S): CB 63.800 63.800 65.366 -1.566 RESID 24 (S): H 8.300 8.300 8.226 0.074 RESID 25 (L): N 124.200 124.200 120.526 3.674 RESID 25 (L): HA 4.430 4.430 4.836 -0.406 RESID 25 (L): C 177.300 177.300 176.019 1.281 RESID 25 (L): CA 55.100 55.100 54.836 0.264 RESID 25 (L): CB 42.400 42.400 41.757 0.644 RESID 25 (L): H 8.320 8.320 8.417 -0.097 RESID 26 (S): N 118.100 118.100 120.434 -2.334 RESID 26 (S): HA 4.780 4.780 4.849 -0.069 RESID 26 (S): C 172.500 172.500 173.103 -0.603 RESID 26 (S): CA 56.400 56.400 56.107 0.293 RESID 26 (S): CB 63.300 63.300 64.791 -1.491 RESID 26 (S): H 8.330 8.330 8.665 -0.335 RESID 27 (P): HA 4.470 4.470 4.728 -0.258 RESID 27 (P): C 176.600 176.600 175.677 0.923 RESID 27 (P): CA 63.000 63.000 62.643 0.357 RESID 27 (P): CB 32.400 32.400 32.851 -0.451 RESID 28 (K): N 122.600 122.600 120.528 2.072 RESID 28 (K): HA 4.220 4.220 4.262 -0.042 RESID 28 (K): C 175.600 175.600 175.912 -0.312 RESID 28 (K): CA 56.500 56.500 55.977 0.523 RESID 28 (K): CB 33.100 33.100 32.878 0.222 RESID 28 (K): H 8.410 8.410 8.648 -0.238 RESID 29 (K): N 123.700 123.700 123.937 -0.237 RESID 29 (K): HA 4.320 4.320 4.304 0.016 RESID 29 (K): C 175.800 175.800 175.680 0.120 RESID 29 (K): CA 55.300 55.300 54.688 0.612 RESID 29 (K): CB 33.900 33.900 32.240 1.660 RESID 29 (K): H 8.290 8.290 8.363 -0.073 RESID 30 (V): N 122.800 122.800 123.653 -0.853 RESID 30 (V): HA 3.830 3.830 3.812 0.018 RESID 30 (V): C 174.400 174.400 175.842 -1.442 RESID 30 (V): CA 62.200 62.200 61.816 0.384 RESID 30 (V): CB 33.400 33.400 33.243 0.157 RESID 30 (V): H 8.010 8.010 8.393 -0.383 RESID 31 (D): N 126.200 126.200 127.592 -1.392 RESID 31 (D): HA 4.820 4.820 4.601 0.219 RESID 31 (D): C 176.800 176.800 175.394 1.406 RESID 31 (D): CA 52.200 52.200 54.352 -2.152 RESID 31 (D): CB 41.000 41.000 40.236 0.764 RESID 31 (D): H 8.580 8.580 8.546 0.034 RESID 32 (C): N 121.600 121.600 124.154 -2.554 RESID 32 (C): HA 5.050 5.050 4.723 0.327 RESID 32 (C): C 176.800 176.800 175.707 1.093 RESID 32 (C): CA 53.400 53.400 58.680 -5.280 RESID 32 (C): CB 33.400 33.400 27.821 5.579 RESID 32 (C): H 9.070 9.070 8.409 0.661 RESID 33 (S): N 118.000 118.000 117.235 0.765 RESID 33 (S): HA 4.030 4.030 4.170 -0.140 RESID 33 (S): C 177.100 177.100 175.968 1.132 RESID 33 (S): CA 62.400 62.400 61.840 0.560 RESID 33 (S): CB 62.600 62.600 62.969 -0.369 RESID 33 (S): H 8.760 8.760 8.202 0.558 RESID 34 (I): N 117.700 117.700 117.171 0.529 RESID 34 (I): HA 3.990 3.990 3.784 0.206 RESID 34 (I): C 176.600 176.600 177.174 -0.574 RESID 34 (I): CA 63.500 63.500 64.180 -0.680 RESID 34 (I): CB 37.400 37.400 37.600 -0.200 RESID 34 (I): H 7.200 7.200 8.815 -1.615 RESID 35 (Y): N 118.000 118.000 118.338 -0.338 RESID 35 (Y): HA 4.610 4.610 4.645 -0.035 RESID 35 (Y): C 176.300 176.300 177.698 -1.398 RESID 35 (Y): CA 58.800 58.800 59.510 -0.709 RESID 35 (Y): CB 37.600 37.600 37.771 -0.171 RESID 35 (Y): H 7.470 7.470 7.397 0.073 RESID 36 (K): N 119.200 119.200 118.288 0.912 RESID 36 (K): HA 4.230 4.230 4.192 0.038 RESID 36 (K): C 176.300 176.300 177.335 -1.035 RESID 36 (K): CA 58.700 58.700 57.545 1.155 RESID 36 (K): CB 32.300 32.300 31.267 1.033 RESID 36 (K): H 7.590 7.590 7.501 0.089 RESID 37 (K): N 115.100 115.100 116.741 -1.641 RESID 37 (K): HA 4.150 4.150 3.987 0.163 RESID 37 (K): C 175.500 175.500 176.842 -1.342 RESID 37 (K): CA 56.700 56.700 57.579 -0.879 RESID 37 (K): CB 31.700 31.700 32.320 -0.620 RESID 37 (K): H 7.410 7.410 7.416 -0.006 RESID 38 (Y): N 120.200 120.200 118.954 1.246 RESID 38 (Y): HA 4.810 4.810 4.788 0.022 RESID 38 (Y): C 173.600 173.600 173.580 0.020 RESID 38 (Y): CA 56.500 56.500 54.887 1.613 RESID 38 (Y): CB 38.200 38.200 38.362 -0.162 RESID 38 (Y): H 7.390 7.390 7.672 -0.282 RESID 39 (P): HA 4.580 4.580 4.478 0.102 RESID 39 (P): C 179.000 179.000 177.805 1.195 RESID 39 (P): CA 63.100 63.100 62.690 0.410 RESID 39 (P): CB 31.700 31.700 32.933 -1.233 RESID 40 (V): N 123.200 123.200 121.497 1.703 RESID 40 (V): HA 4.020 4.020 3.733 0.287 RESID 40 (V): C 176.400 176.400 177.145 -0.745 RESID 40 (V): CA 64.700 64.700 65.399 -0.699 RESID 40 (V): CB 32.000 32.000 31.223 0.777 RESID 40 (V): H 8.400 8.400 8.538 -0.138 RESID 41 (V): N 110.600 110.600 112.633 -2.033 RESID 41 (V): HA 4.210 4.210 4.093 0.117 RESID 41 (V): C 175.600 175.600 175.914 -0.314 RESID 41 (V): CA 61.500 61.500 63.066 -1.565 RESID 41 (V): CB 31.800 31.800 31.602 0.199 RESID 41 (V): H 7.140 7.140 7.695 -0.555 RESID 42 (A): N 126.600 126.600 124.368 2.232 RESID 42 (A): HA 4.490 4.490 4.605 -0.115 RESID 42 (A): C 175.700 175.700 175.855 -0.155 RESID 42 (A): CA 51.400 51.400 51.230 0.170 RESID 42 (A): CB 19.100 19.100 19.550 -0.450 RESID 42 (A): H 8.280 8.280 7.608 0.672 RESID 43 (I): N 123.300 123.300 124.037 -0.737 RESID 43 (I): HA 3.840 3.840 4.219 -0.379 RESID 43 (I): C 174.900 174.900 173.413 1.487 RESID 43 (I): CA 59.500 59.500 57.781 1.719 RESID 43 (I): CB 39.000 39.000 40.147 -1.147 RESID 43 (I): H 7.970 7.970 7.928 0.042 RESID 44 (P): HA 4.480 4.480 4.303 0.177 RESID 44 (P): C 175.900 175.900 175.571 0.329 RESID 44 (P): CA 61.800 61.800 62.493 -0.693 RESID 44 (P): CB 30.400 30.400 31.584 -1.184 RESID 45 (C): N 120.500 120.500 120.893 -0.393 RESID 45 (C): HA 5.390 5.390 4.535 0.855 RESID 45 (C): CA 49.900 49.900 56.242 -6.342 RESID 45 (C): CB 35.400 35.400 28.040 7.360 RESID 45 (C): H 8.290 8.290 8.187 0.103 RESID 46 (P): HA 4.650 4.650 4.602 0.048 RESID 46 (P): C 177.000 177.000 176.256 0.744 RESID 46 (P): CA 62.400 62.400 62.600 -0.200 RESID 46 (P): CB 32.900 32.900 32.441 0.460 RESID 47 (I): N 116.600 116.600 113.058 3.542 RESID 47 (I): HA 4.360 4.360 4.344 0.016 RESID 47 (I): C 176.200 176.200 175.587 0.613 RESID 47 (I): CA 61.300 61.300 61.129 0.171 RESID 47 (I): CB 38.000 38.000 37.801 0.199 RESID 47 (I): H 8.590 8.590 8.141 0.449 RESID 48 (T): N 114.700 114.700 118.679 -3.979 RESID 48 (T): HA 3.890 3.890 4.257 -0.367 RESID 48 (T): C 173.200 173.200 173.525 -0.325 RESID 48 (T): CA 62.600 62.600 63.258 -0.658 RESID 48 (T): CB 70.000 70.000 68.973 1.027 RESID 48 (T): H 7.130 7.130 7.640 -0.510 RESID 49 (Y): N 129.100 129.100 129.092 0.008 RESID 49 (Y): HA 4.960 4.960 4.922 0.038 RESID 49 (Y): C 173.900 173.900 174.682 -0.782 RESID 49 (Y): CA 57.600 57.600 57.138 0.462 RESID 49 (Y): CB 38.000 38.000 38.872 -0.872 RESID 49 (Y): H 9.020 9.020 8.628 0.392 RESID 50 (L): N 131.700 131.700 130.673 1.027 RESID 50 (L): HA 4.560 4.560 4.652 -0.092 RESID 50 (L): C 172.200 172.200 174.349 -2.149 RESID 50 (L): CA 52.600 52.600 51.242 1.359 RESID 50 (L): CB 42.900 42.900 43.762 -0.862 RESID 50 (L): H 8.600 8.600 8.552 0.048 RESID 51 (P): HA 4.440 4.440 4.761 -0.321 RESID 51 (P): C 176.800 176.800 176.474 0.326 RESID 51 (P): CA 62.700 62.700 62.387 0.313 RESID 51 (P): CB 32.900 32.900 30.912 1.988 RESID 52 (V): N 110.700 110.700 117.519 -6.819 RESID 52 (V): HA 4.720 4.720 4.487 0.233 RESID 52 (V): C 172.600 172.600 173.727 -1.127 RESID 52 (V): CA 59.600 59.600 59.204 0.396 RESID 52 (V): CB 35.700 35.700 35.294 0.406 RESID 52 (V): H 8.230 8.230 8.356 -0.126 RESID 53 (C): N 122.200 122.200 123.024 -0.824 RESID 53 (C): HA 5.090 5.090 5.424 -0.334 RESID 53 (C): C 175.600 175.600 175.381 0.219 RESID 53 (C): CA 54.500 54.500 56.187 -1.687 RESID 53 (C): CB 39.300 39.300 28.308 10.992 RESID 53 (C): H 8.550 8.550 8.531 0.019 RESID 54 (G): N 115.900 115.900 113.617 2.283 RESID 54 (G): C 174.500 174.500 174.959 -0.459 RESID 54 (G): CA 44.700 44.700 44.004 0.696 RESID 54 (G): H 9.060 9.060 8.692 0.368 RESID 55 (S): N 113.400 113.400 114.805 -1.405 RESID 55 (S): HA 3.760 3.760 3.937 -0.177 RESID 55 (S): C 173.300 173.300 174.794 -1.494 RESID 55 (S): CA 60.400 60.400 60.508 -0.107 RESID 55 (S): CB 62.300 62.300 63.080 -0.780 RESID 55 (S): H 9.270 9.270 8.525 0.745 RESID 56 (D): N 121.100 121.100 119.823 1.277 RESID 56 (D): HA 4.340 4.340 4.599 -0.259 RESID 56 (D): C 175.600 175.600 175.458 0.142 RESID 56 (D): CA 53.100 53.100 53.530 -0.430 RESID 56 (D): CB 39.600 39.600 40.925 -1.325 RESID 56 (D): H 9.150 9.150 7.850 1.300 RESID 57 (Y): N 116.100 116.100 113.184 2.916 RESID 57 (Y): HA 4.010 4.010 4.105 -0.095 RESID 57 (Y): C 174.700 174.700 174.282 0.418 RESID 57 (Y): CA 61.000 61.000 59.305 1.695 RESID 57 (Y): CB 34.300 34.300 35.360 -1.060 RESID 57 (Y): H 8.630 8.630 7.599 1.031 RESID 58 (I): N 120.700 120.700 120.118 0.582 RESID 58 (I): HA 4.010 4.010 4.244 -0.234 RESID 58 (I): C 174.900 174.900 175.139 -0.239 RESID 58 (I): CA 59.300 59.300 59.215 0.085 RESID 58 (I): CB 37.600 37.600 39.303 -1.703 RESID 58 (I): H 7.480 7.480 7.506 -0.026 RESID 59 (T): N 123.700 123.700 123.552 0.148 RESID 59 (T): HA 4.670 4.670 4.688 -0.018 RESID 59 (T): C 174.800 174.800 173.825 0.975 RESID 59 (T): CA 62.700 62.700 62.024 0.676 RESID 59 (T): CB 68.900 68.900 68.731 0.169 RESID 59 (T): H 8.090 8.090 8.338 -0.248 RESID 60 (Y): N 129.700 129.700 126.196 3.504 RESID 60 (Y): HA 4.410 4.410 4.602 -0.192 RESID 60 (Y): C 177.200 177.200 177.175 0.025 RESID 60 (Y): CA 58.200 58.200 57.314 0.886 RESID 60 (Y): CB 41.800 41.800 39.994 1.806 RESID 60 (Y): H 9.550 9.550 9.042 0.508 RESID 61 (G): N 107.800 107.800 108.227 -0.427 RESID 61 (G): C 172.800 172.800 172.892 -0.092 RESID 61 (G): CA 47.700 47.700 45.799 1.901 RESID 61 (G): H 9.310 9.310 9.037 0.273 RESID 62 (N): N 104.600 104.600 112.788 -8.188 RESID 62 (N): HA 4.950 4.950 5.085 -0.135 RESID 62 (N): C 176.700 176.700 175.153 1.547 RESID 62 (N): CA 52.500 52.500 51.894 0.606 RESID 62 (N): CB 39.900 39.900 39.610 0.290 RESID 62 (N): H 7.380 7.380 7.645 -0.265 RESID 63 (E): N 118.300 118.300 119.353 -1.053 RESID 63 (E): HA 3.890 3.890 4.144 -0.254 RESID 63 (E): C 176.100 176.100 177.250 -1.150 RESID 63 (E): CA 59.700 59.700 59.316 0.384 RESID 63 (E): CB 29.800 29.800 28.787 1.013 RESID 63 (E): H 9.310 9.310 8.880 0.430 RESID 64 (C): N 121.400 121.400 121.247 0.153 RESID 64 (C): HA 3.370 3.370 3.332 0.038 RESID 64 (C): C 177.700 177.700 176.578 1.122 RESID 64 (C): CA 60.100 60.100 61.778 -1.678 RESID 64 (C): CB 35.400 35.400 25.258 10.142 RESID 64 (C): H 8.270 8.270 8.549 -0.279 RESID 65 (H): N 121.000 121.000 119.367 1.633 RESID 65 (H): HA 4.380 4.380 4.511 -0.131 RESID 65 (H): C 177.800 177.800 177.786 0.014 RESID 65 (H): CA 59.700 59.700 59.179 0.521 RESID 65 (H): CB 29.500 29.500 29.465 0.035 RESID 65 (H): H 8.120 8.120 8.317 -0.197 RESID 66 (L): N 122.300 122.300 121.200 1.100 RESID 66 (L): HA 2.850 2.850 3.082 -0.232 RESID 66 (L): C 178.300 178.300 178.216 0.084 RESID 66 (L): CA 58.500 58.500 57.308 1.192 RESID 66 (L): CB 40.600 40.600 41.324 -0.724 RESID 66 (L): H 7.630 7.630 7.574 0.056 RESID 67 (C): N 117.500 117.500 119.621 -2.121 RESID 67 (C): HA 4.440 4.440 3.926 0.514 RESID 67 (C): C 176.700 176.700 176.844 -0.144 RESID 67 (C): CA 56.200 56.200 62.876 -6.676 RESID 67 (C): CB 35.100 35.100 25.883 9.217 RESID 67 (C): H 8.960 8.960 8.784 0.176 RESID 68 (T): N 118.000 118.000 115.669 2.331 RESID 68 (T): HA 3.800 3.800 3.909 -0.109 RESID 68 (T): C 175.400 175.400 176.743 -1.343 RESID 68 (T): CA 67.600 67.600 66.629 0.971 RESID 68 (T): CB 68.800 68.800 67.658 1.142 RESID 68 (T): H 8.330 8.330 8.427 -0.097 RESID 69 (E): N 121.300 121.300 122.291 -0.991 RESID 69 (E): HA 4.260 4.260 4.054 0.206 RESID 69 (E): C 180.000 180.000 178.707 1.293 RESID 69 (E): CA 58.200 58.200 59.251 -1.051 RESID 69 (E): CB 28.600 28.600 29.066 -0.466 RESID 69 (E): H 7.070 7.070 7.670 -0.600 RESID 70 (S): N 117.100 117.100 116.022 1.078 RESID 70 (S): HA 4.030 4.030 4.183 -0.153 RESID 70 (S): C 177.800 177.800 176.841 0.959 RESID 70 (S): CA 62.400 62.400 62.194 0.206 RESID 70 (S): CB 64.900 64.900 62.962 1.938 RESID 70 (S): H 9.040 9.040 7.994 1.046 RESID 71 (L): N 119.100 119.100 121.381 -2.281 RESID 71 (L): HA 4.200 4.200 3.988 0.212 RESID 71 (L): C 181.400 181.400 179.222 2.178 RESID 71 (L): CA 57.900 57.900 57.706 0.194 RESID 71 (L): CB 41.300 41.300 41.643 -0.343 RESID 71 (L): H 8.540 8.540 8.572 -0.032 RESID 72 (K): N 121.700 121.700 121.395 0.305 RESID 72 (K): HA 4.040 4.040 4.039 0.001 RESID 72 (K): C 177.600 177.600 177.920 -0.320 RESID 72 (K): CA 59.800 59.800 59.163 0.637 RESID 72 (K): CB 33.100 33.100 32.564 0.536 RESID 72 (K): H 8.380 8.380 8.406 -0.026 RESID 73 (S): N 111.300 111.300 112.462 -1.162 RESID 73 (S): HA 4.600 4.600 4.625 -0.025 RESID 73 (S): C 175.300 175.300 172.777 2.523 RESID 73 (S): CA 58.300 58.300 58.073 0.227 RESID 73 (S): CB 64.700 64.700 63.123 1.577 RESID 73 (S): H 8.150 8.150 7.912 0.238 RESID 74 (N): N 120.000 120.000 119.047 0.953 RESID 74 (N): HA 4.510 4.510 4.341 0.169 RESID 74 (N): C 175.600 175.600 175.480 0.120 RESID 74 (N): CA 54.500 54.500 54.058 0.442 RESID 74 (N): CB 37.100 37.100 37.302 -0.202 RESID 74 (N): H 8.070 8.070 7.689 0.381 RESID 75 (G): N 103.900 103.900 107.347 -3.447 RESID 75 (G): C 174.700 174.700 173.696 1.004 RESID 75 (G): CA 45.000 45.000 45.572 -0.572 RESID 75 (G): H 8.970 8.970 8.804 0.166 RESID 76 (R): N 122.200 122.200 119.230 2.970 RESID 76 (R): HA 4.040 4.040 4.102 -0.062 RESID 76 (R): C 177.200 177.200 175.882 1.318 RESID 76 (R): CA 59.200 59.200 58.808 0.392 RESID 76 (R): CB 30.400 30.400 30.868 -0.468 RESID 76 (R): H 7.600 7.600 7.456 0.144 RESID 77 (V): N 117.000 117.000 118.064 -1.064 RESID 77 (V): HA 3.710 3.710 4.411 -0.701 RESID 77 (V): C 174.500 174.500 174.593 -0.093 RESID 77 (V): CA 63.200 63.200 61.322 1.878 RESID 77 (V): CB 32.800 32.800 33.451 -0.651 RESID 77 (V): H 7.340 7.340 7.896 -0.556 RESID 78 (Q): N 125.000 125.000 127.056 -2.056 RESID 78 (Q): HA 4.480 4.480 4.711 -0.231 RESID 78 (Q): C 174.900 174.900 174.850 0.050 RESID 78 (Q): CA 52.800 52.800 52.824 -0.024 RESID 78 (Q): CB 32.600 32.600 32.778 -0.178 RESID 78 (Q): H 8.510 8.510 9.044 -0.534 RESID 79 (F): N 121.400 121.400 120.810 0.590 RESID 79 (F): HA 3.950 3.950 4.308 -0.358 RESID 79 (F): C 173.900 173.900 174.709 -0.809 RESID 79 (F): CA 60.300 60.300 59.746 0.554 RESID 79 (F): CB 39.900 39.900 39.289 0.611 RESID 79 (F): H 9.050 9.050 8.802 0.248 RESID 80 (L): N 128.900 128.900 128.246 0.654 RESID 80 (L): HA 4.520 4.520 4.481 0.039 RESID 80 (L): C 175.700 175.700 175.020 0.680 RESID 80 (L): CA 56.000 56.000 55.387 0.613 RESID 80 (L): CB 44.400 44.400 43.965 0.435 RESID 80 (L): H 8.270 8.270 8.549 -0.279 RESID 81 (H): N 107.500 107.500 110.574 -3.074 RESID 81 (H): HA 4.370 4.370 4.736 -0.366 RESID 81 (H): C 172.000 172.000 172.371 -0.371 RESID 81 (H): CA 55.100 55.100 54.214 0.886 RESID 81 (H): CB 29.700 29.700 31.643 -1.943 RESID 81 (H): H 6.860 6.860 7.290 -0.430 RESID 82 (D): N 120.900 120.900 119.139 1.761 RESID 82 (D): HA 4.900 4.900 4.247 0.653 RESID 82 (D): C 178.500 178.500 176.932 1.568 RESID 82 (D): CA 55.600 55.600 54.229 1.371 RESID 82 (D): CB 42.400 42.400 41.843 0.557 RESID 82 (D): H 9.330 9.330 8.536 0.794 RESID 83 (G): N 114.500 114.500 108.140 6.360 RESID 83 (G): C 170.400 170.400 173.880 -3.480 RESID 83 (G): CA 44.900 44.900 44.423 0.477 RESID 83 (G): H 8.330 8.330 8.321 0.009 RESID 84 (S): N 107.400 107.400 116.416 -9.016 RESID 84 (S): HA 4.140 4.140 4.256 -0.116 RESID 84 (S): C 176.400 176.400 175.272 1.128 RESID 84 (S): CA 58.300 58.300 59.036 -0.736 RESID 84 (S): CB 63.900 63.900 63.862 0.038 RESID 84 (S): H 7.870 7.870 8.410 -0.540 N HA C CA CB H RESID 22 (A): 1.567 -0.186 0.669 0.067 -0.013 -0.028 RESID 23 (A): 0.860 0.326 0.661 -1.087 1.281 -0.249 RESID 24 (S): 1.731 -0.214 1.380 0.393 -1.566 0.074 RESID 25 (L): 3.674 -0.406 1.281 0.264 0.644 -0.097 RESID 26 (S): -2.334 -0.069 -0.603 0.293 -1.491 -0.335 RESID 27 (P): ----- -0.258 0.923 0.357 -0.451 ----- RESID 28 (K): 2.072 -0.042 -0.312 0.523 0.222 -0.238 RESID 29 (K): -0.237 0.016 0.120 0.612 1.660 -0.073 RESID 30 (V): -0.853 0.018 -1.442 0.384 0.157 -0.383 RESID 31 (D): -1.392 0.219 1.406 -2.152 0.764 0.034 RESID 32 (C): -2.554 0.327 1.093 -5.280 5.579 0.661 RESID 33 (S): 0.765 -0.140 1.132 0.560 -0.369 0.558 RESID 34 (I): 0.529 0.206 -0.574 -0.680 -0.200 -1.615 RESID 35 (Y): -0.338 -0.035 -1.398 -0.709 -0.171 0.073 RESID 36 (K): 0.912 0.038 -1.035 1.155 1.033 0.089 RESID 37 (K): -1.641 0.163 -1.342 -0.879 -0.620 -0.006 RESID 38 (Y): 1.246 0.022 0.020 1.613 -0.162 -0.282 RESID 39 (P): ----- 0.102 1.195 0.410 -1.233 ----- RESID 40 (V): 1.703 0.287 -0.745 -0.699 0.777 -0.138 RESID 41 (V): -2.033 0.117 -0.314 -1.565 0.199 -0.555 RESID 42 (A): 2.232 -0.115 -0.155 0.170 -0.450 0.672 RESID 43 (I): -0.737 -0.379 1.487 1.719 -1.147 0.042 RESID 44 (P): ----- 0.177 0.329 -0.693 -1.184 ----- RESID 45 (C): -0.393 0.855 ----- -6.342 7.360 0.103 RESID 46 (P): ----- 0.048 0.744 -0.200 0.460 ----- RESID 47 (I): 3.542 0.016 0.613 0.171 0.199 0.449 RESID 48 (T): -3.979 -0.367 -0.325 -0.658 1.027 -0.510 RESID 49 (Y): 0.008 0.038 -0.782 0.462 -0.872 0.392 RESID 50 (L): 1.027 -0.092 -2.149 1.359 -0.862 0.048 RESID 51 (P): ----- -0.321 0.326 0.313 1.988 ----- RESID 52 (V): -6.819 0.233 -1.127 0.396 0.406 -0.126 RESID 53 (C): -0.824 -0.334 0.219 -1.687 10.992 0.019 RESID 54 (G): 2.283 ----- -0.459 0.696 ----- 0.368 RESID 55 (S): -1.405 -0.177 -1.494 -0.107 -0.780 0.745 RESID 56 (D): 1.277 -0.259 0.142 -0.430 -1.325 1.300 RESID 57 (Y): 2.916 -0.095 0.418 1.695 -1.060 1.031 RESID 58 (I): 0.582 -0.234 -0.239 0.085 -1.703 -0.026 RESID 59 (T): 0.148 -0.018 0.975 0.676 0.169 -0.248 RESID 60 (Y): 3.504 -0.192 0.025 0.886 1.806 0.508 RESID 61 (G): -0.427 ----- -0.092 1.901 ----- 0.273 RESID 62 (N): -8.188 -0.135 1.547 0.606 0.290 -0.265 RESID 63 (E): -1.053 -0.254 -1.150 0.384 1.013 0.430 RESID 64 (C): 0.153 0.038 1.122 -1.678 10.142 -0.279 RESID 65 (H): 1.633 -0.131 0.014 0.521 0.035 -0.197 RESID 66 (L): 1.100 -0.232 0.084 1.192 -0.724 0.056 RESID 67 (C): -2.121 0.514 -0.144 -6.676 9.217 0.176 RESID 68 (T): 2.331 -0.109 -1.343 0.971 1.142 -0.097 RESID 69 (E): -0.991 0.206 1.293 -1.051 -0.466 -0.600 RESID 70 (S): 1.078 -0.153 0.959 0.206 1.938 1.046 RESID 71 (L): -2.281 0.212 2.178 0.194 -0.343 -0.032 RESID 72 (K): 0.305 0.001 -0.320 0.637 0.536 -0.026 RESID 73 (S): -1.162 -0.025 2.523 0.227 1.577 0.238 RESID 74 (N): 0.953 0.169 0.120 0.442 -0.202 0.381 RESID 75 (G): -3.447 ----- 1.004 -0.572 ----- 0.166 RESID 76 (R): 2.970 -0.062 1.318 0.392 -0.468 0.144 RESID 77 (V): -1.064 -0.701 -0.093 1.878 -0.651 -0.556 RESID 78 (Q): -2.056 -0.231 0.050 -0.024 -0.178 -0.534 RESID 79 (F): 0.590 -0.358 -0.809 0.554 0.611 0.248 RESID 80 (L): 0.654 0.039 0.680 0.613 0.435 -0.279 RESID 81 (H): -3.074 -0.366 -0.371 0.886 -1.943 -0.430 RESID 82 (D): 1.761 0.653 1.568 1.371 0.557 0.794 RESID 83 (G): 6.360 ----- -3.480 0.477 ----- 0.009 RESID 84 (S): -9.016 -0.116 1.128 -0.736 0.038 -0.540 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 59 Average Difference: 0.172 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 68 Average Difference: 0.017 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 63 Average Difference: -0.148 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 64 Average Difference: 0.085 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 2.722 ppm Count: 60 Average Difference: -0.749 +/- 2.639 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 59 Average Difference: -0.048 +/- 0.476 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 122.742 -0.942 RESID 21 (E): HA 4.390 4.390 4.568 -0.178 RESID 21 (E): C 176.100 176.100 175.478 0.622 RESID 21 (E): CA 56.200 56.200 56.142 0.058 RESID 21 (E): CB 30.300 30.300 30.605 -0.305 RESID 21 (E): H 8.860 8.860 8.221 0.639 RESID 22 (A): N 126.000 126.000 126.789 -0.789 RESID 22 (A): HA 4.270 4.270 4.471 -0.201 RESID 22 (A): C 177.700 177.700 177.007 0.693 RESID 22 (A): CA 52.600 52.600 51.959 0.641 RESID 22 (A): CB 19.100 19.100 18.605 0.495 RESID 22 (A): H 8.550 8.550 8.559 -0.009 RESID 23 (A): N 123.600 123.600 124.956 -1.356 RESID 23 (A): HA 4.310 4.310 4.134 0.176 RESID 23 (A): C 177.900 177.900 177.051 0.849 RESID 23 (A): CA 52.600 52.600 52.252 0.348 RESID 23 (A): CB 19.100 19.100 18.193 0.907 RESID 23 (A): H 8.400 8.400 8.158 0.242 RESID 24 (S): N 115.100 115.100 115.587 -0.487 RESID 24 (S): HA 4.440 4.440 4.481 -0.041 RESID 24 (S): C 174.500 174.500 174.567 -0.067 RESID 24 (S): CA 58.200 58.200 58.514 -0.314 RESID 24 (S): CB 63.800 63.800 63.337 0.463 RESID 24 (S): H 8.300 8.300 8.813 -0.513 RESID 25 (L): N 124.200 124.200 119.936 4.264 RESID 25 (L): HA 4.430 4.430 3.957 0.473 RESID 25 (L): C 177.300 177.300 175.930 1.370 RESID 25 (L): CA 55.100 55.100 55.593 -0.493 RESID 25 (L): CB 42.400 42.400 41.256 1.144 RESID 25 (L): H 8.320 8.320 7.867 0.453 RESID 26 (S): N 118.100 118.100 115.283 2.817 RESID 26 (S): HA 4.780 4.780 4.848 -0.068 RESID 26 (S): C 172.500 172.500 173.181 -0.681 RESID 26 (S): CA 56.400 56.400 56.282 0.118 RESID 26 (S): CB 63.300 63.300 63.889 -0.589 RESID 26 (S): H 8.330 8.330 8.260 0.070 RESID 27 (P): HA 4.470 4.470 4.541 -0.071 RESID 27 (P): C 176.600 176.600 176.215 0.385 RESID 27 (P): CA 63.000 63.000 62.895 0.105 RESID 27 (P): CB 32.400 32.400 31.927 0.473 RESID 28 (K): N 122.600 122.600 120.936 1.664 RESID 28 (K): HA 4.220 4.220 4.172 0.048 RESID 28 (K): C 175.600 175.600 175.570 0.030 RESID 28 (K): CA 56.500 56.500 56.815 -0.315 RESID 28 (K): CB 33.100 33.100 32.897 0.203 RESID 28 (K): H 8.410 8.410 7.742 0.668 RESID 29 (K): N 123.700 123.700 121.187 2.513 RESID 29 (K): HA 4.320 4.320 4.575 -0.255 RESID 29 (K): C 175.800 175.800 174.172 1.628 RESID 29 (K): CA 55.300 55.300 54.980 0.320 RESID 29 (K): CB 33.900 33.900 33.970 -0.070 RESID 29 (K): H 8.290 8.290 7.907 0.383 RESID 30 (V): N 122.800 122.800 119.627 3.173 RESID 30 (V): HA 3.830 3.830 4.121 -0.291 RESID 30 (V): C 174.400 174.400 174.071 0.329 RESID 30 (V): CA 62.200 62.200 60.841 1.359 RESID 30 (V): CB 33.400 33.400 34.305 -0.905 RESID 30 (V): H 8.010 8.010 8.040 -0.030 RESID 31 (D): N 126.200 126.200 124.257 1.943 RESID 31 (D): HA 4.820 4.820 4.579 0.241 RESID 31 (D): C 176.800 176.800 175.681 1.119 RESID 31 (D): CA 52.200 52.200 54.811 -2.611 RESID 31 (D): CB 41.000 41.000 41.426 -0.426 RESID 31 (D): H 8.580 8.580 8.452 0.128 RESID 32 (C): N 121.600 121.600 124.736 -3.136 RESID 32 (C): HA 5.050 5.050 4.750 0.300 RESID 32 (C): C 176.800 176.800 175.525 1.275 RESID 32 (C): CA 53.400 53.400 58.168 -4.768 RESID 32 (C): CB 33.400 33.400 27.484 5.916 RESID 32 (C): H 9.070 9.070 8.797 0.273 RESID 33 (S): N 118.000 118.000 118.901 -0.901 RESID 33 (S): HA 4.030 4.030 4.225 -0.195 RESID 33 (S): C 177.100 177.100 176.244 0.856 RESID 33 (S): CA 62.400 62.400 62.124 0.276 RESID 33 (S): CB 62.600 62.600 62.884 -0.284 RESID 33 (S): H 8.760 8.760 8.749 0.011 RESID 34 (I): N 117.700 117.700 118.258 -0.558 RESID 34 (I): HA 3.990 3.990 3.801 0.189 RESID 34 (I): C 176.600 176.600 176.724 -0.124 RESID 34 (I): CA 63.500 63.500 64.410 -0.910 RESID 34 (I): CB 37.400 37.400 37.546 -0.146 RESID 34 (I): H 7.200 7.200 8.593 -1.393 RESID 35 (Y): N 118.000 118.000 118.887 -0.887 RESID 35 (Y): HA 4.610 4.610 4.807 -0.197 RESID 35 (Y): C 176.300 176.300 177.973 -1.673 RESID 35 (Y): CA 58.800 58.800 60.115 -1.315 RESID 35 (Y): CB 37.600 37.600 38.439 -0.839 RESID 35 (Y): H 7.470 7.470 7.326 0.144 RESID 36 (K): N 119.200 119.200 119.042 0.158 RESID 36 (K): HA 4.230 4.230 4.149 0.081 RESID 36 (K): C 176.300 176.300 176.951 -0.651 RESID 36 (K): CA 58.700 58.700 58.670 0.030 RESID 36 (K): CB 32.300 32.300 32.067 0.233 RESID 36 (K): H 7.590 7.590 7.846 -0.256 RESID 37 (K): N 115.100 115.100 116.366 -1.266 RESID 37 (K): HA 4.150 4.150 4.123 0.027 RESID 37 (K): C 175.500 175.500 176.607 -1.107 RESID 37 (K): CA 56.700 56.700 56.878 -0.178 RESID 37 (K): CB 31.700 31.700 32.256 -0.556 RESID 37 (K): H 7.410 7.410 7.586 -0.176 RESID 38 (Y): N 120.200 120.200 119.831 0.369 RESID 38 (Y): HA 4.810 4.810 4.743 0.067 RESID 38 (Y): C 173.600 173.600 173.678 -0.078 RESID 38 (Y): CA 56.500 56.500 55.053 1.447 RESID 38 (Y): CB 38.200 38.200 37.990 0.210 RESID 38 (Y): H 7.390 7.390 7.724 -0.334 RESID 39 (P): HA 4.580 4.580 4.421 0.159 RESID 39 (P): C 179.000 179.000 178.045 0.955 RESID 39 (P): CA 63.100 63.100 63.123 -0.023 RESID 39 (P): CB 31.700 31.700 32.623 -0.923 RESID 40 (V): N 123.200 123.200 123.588 -0.388 RESID 40 (V): HA 4.020 4.020 3.692 0.328 RESID 40 (V): C 176.400 176.400 177.496 -1.096 RESID 40 (V): CA 64.700 64.700 65.435 -0.735 RESID 40 (V): CB 32.000 32.000 31.789 0.211 RESID 40 (V): H 8.400 8.400 8.478 -0.078 RESID 41 (V): N 110.600 110.600 115.677 -5.077 RESID 41 (V): HA 4.210 4.210 4.018 0.192 RESID 41 (V): C 175.600 175.600 175.336 0.264 RESID 41 (V): CA 61.500 61.500 63.010 -1.510 RESID 41 (V): CB 31.800 31.800 31.974 -0.174 RESID 41 (V): H 7.140 7.140 7.798 -0.658 RESID 42 (A): N 126.600 126.600 123.400 3.200 RESID 42 (A): HA 4.490 4.490 4.587 -0.097 RESID 42 (A): C 175.700 175.700 175.922 -0.222 RESID 42 (A): CA 51.400 51.400 51.014 0.386 RESID 42 (A): CB 19.100 19.100 19.452 -0.352 RESID 42 (A): H 8.280 8.280 7.461 0.819 RESID 43 (I): N 123.300 123.300 124.436 -1.136 RESID 43 (I): HA 3.840 3.840 4.285 -0.445 RESID 43 (I): C 174.900 174.900 173.505 1.395 RESID 43 (I): CA 59.500 59.500 57.823 1.677 RESID 43 (I): CB 39.000 39.000 39.786 -0.786 RESID 43 (I): H 7.970 7.970 8.024 -0.054 RESID 44 (P): HA 4.480 4.480 4.287 0.193 RESID 44 (P): C 175.900 175.900 175.401 0.499 RESID 44 (P): CA 61.800 61.800 62.700 -0.900 RESID 44 (P): CB 30.400 30.400 31.717 -1.317 RESID 45 (C): N 120.500 120.500 121.685 -1.185 RESID 45 (C): HA 5.390 5.390 4.567 0.823 RESID 45 (C): CA 49.900 49.900 56.172 -6.272 RESID 45 (C): CB 35.400 35.400 28.214 7.186 RESID 45 (C): H 8.290 8.290 8.186 0.104 RESID 46 (P): HA 4.650 4.650 4.568 0.082 RESID 46 (P): C 177.000 177.000 176.317 0.683 RESID 46 (P): CA 62.400 62.400 62.835 -0.435 RESID 46 (P): CB 32.900 32.900 32.414 0.486 RESID 47 (I): N 116.600 116.600 113.682 2.918 RESID 47 (I): HA 4.360 4.360 4.218 0.142 RESID 47 (I): C 176.200 176.200 176.029 0.171 RESID 47 (I): CA 61.300 61.300 61.822 -0.522 RESID 47 (I): CB 38.000 38.000 37.745 0.255 RESID 47 (I): H 8.590 8.590 8.096 0.494 RESID 48 (T): N 114.700 114.700 118.352 -3.652 RESID 48 (T): HA 3.890 3.890 4.260 -0.370 RESID 48 (T): C 173.200 173.200 173.551 -0.351 RESID 48 (T): CA 62.600 62.600 63.172 -0.573 RESID 48 (T): CB 70.000 70.000 68.927 1.073 RESID 48 (T): H 7.130 7.130 7.706 -0.576 RESID 49 (Y): N 129.100 129.100 129.173 -0.073 RESID 49 (Y): HA 4.960 4.960 4.668 0.292 RESID 49 (Y): C 173.900 173.900 174.651 -0.751 RESID 49 (Y): CA 57.600 57.600 58.058 -0.458 RESID 49 (Y): CB 38.000 38.000 39.191 -1.191 RESID 49 (Y): H 9.020 9.020 8.631 0.389 RESID 50 (L): N 131.700 131.700 130.313 1.387 RESID 50 (L): HA 4.560 4.560 4.817 -0.257 RESID 50 (L): C 172.200 172.200 174.338 -2.138 RESID 50 (L): CA 52.600 52.600 51.604 0.996 RESID 50 (L): CB 42.900 42.900 43.930 -1.030 RESID 50 (L): H 8.600 8.600 8.755 -0.155 RESID 51 (P): HA 4.440 4.440 4.625 -0.185 RESID 51 (P): C 176.800 176.800 176.222 0.578 RESID 51 (P): CA 62.700 62.700 62.565 0.135 RESID 51 (P): CB 32.900 32.900 31.101 1.799 RESID 52 (V): N 110.700 110.700 118.337 -7.637 RESID 52 (V): HA 4.720 4.720 4.404 0.317 RESID 52 (V): C 172.600 172.600 173.690 -1.090 RESID 52 (V): CA 59.600 59.600 59.150 0.450 RESID 52 (V): CB 35.700 35.700 34.659 1.041 RESID 52 (V): H 8.230 8.230 8.606 -0.376 RESID 53 (C): N 122.200 122.200 122.539 -0.339 RESID 53 (C): HA 5.090 5.090 5.232 -0.142 RESID 53 (C): C 175.600 175.600 174.806 0.794 RESID 53 (C): CA 54.500 54.500 56.239 -1.739 RESID 53 (C): CB 39.300 39.300 28.692 10.608 RESID 53 (C): H 8.550 8.550 8.358 0.192 RESID 54 (G): N 115.900 115.900 113.678 2.222 RESID 54 (G): C 174.500 174.500 175.250 -0.750 RESID 54 (G): CA 44.700 44.700 43.952 0.748 RESID 54 (G): H 9.060 9.060 8.882 0.178 RESID 55 (S): N 113.400 113.400 116.463 -3.063 RESID 55 (S): HA 3.760 3.760 3.995 -0.235 RESID 55 (S): C 173.300 173.300 174.517 -1.217 RESID 55 (S): CA 60.400 60.400 61.150 -0.750 RESID 55 (S): CB 62.300 62.300 62.951 -0.651 RESID 55 (S): H 9.270 9.270 8.448 0.822 RESID 56 (D): N 121.100 121.100 118.938 2.162 RESID 56 (D): HA 4.340 4.340 4.636 -0.296 RESID 56 (D): C 175.600 175.600 175.545 0.055 RESID 56 (D): CA 53.100 53.100 53.641 -0.541 RESID 56 (D): CB 39.600 39.600 41.039 -1.439 RESID 56 (D): H 9.150 9.150 7.883 1.267 RESID 57 (Y): N 116.100 116.100 112.757 3.343 RESID 57 (Y): HA 4.010 4.010 4.103 -0.093 RESID 57 (Y): C 174.700 174.700 174.210 0.490 RESID 57 (Y): CA 61.000 61.000 59.288 1.712 RESID 57 (Y): CB 34.300 34.300 35.428 -1.128 RESID 57 (Y): H 8.630 8.630 7.709 0.921 RESID 58 (I): N 120.700 120.700 120.797 -0.097 RESID 58 (I): HA 4.010 4.010 4.222 -0.212 RESID 58 (I): C 174.900 174.900 175.574 -0.674 RESID 58 (I): CA 59.300 59.300 59.289 0.011 RESID 58 (I): CB 37.600 37.600 38.611 -1.011 RESID 58 (I): H 7.480 7.480 7.477 0.003 RESID 59 (T): N 123.700 123.700 123.688 0.012 RESID 59 (T): HA 4.670 4.670 4.681 -0.011 RESID 59 (T): C 174.800 174.800 173.614 1.186 RESID 59 (T): CA 62.700 62.700 62.636 0.064 RESID 59 (T): CB 68.900 68.900 69.257 -0.357 RESID 59 (T): H 8.090 8.090 8.444 -0.354 RESID 60 (Y): N 129.700 129.700 127.040 2.660 RESID 60 (Y): HA 4.410 4.410 4.614 -0.204 RESID 60 (Y): C 177.200 177.200 176.906 0.294 RESID 60 (Y): CA 58.200 58.200 57.349 0.851 RESID 60 (Y): CB 41.800 41.800 40.240 1.560 RESID 60 (Y): H 9.550 9.550 9.144 0.406 RESID 61 (G): N 107.800 107.800 108.801 -1.001 RESID 61 (G): C 172.800 172.800 172.659 0.141 RESID 61 (G): CA 47.700 47.700 45.918 1.782 RESID 61 (G): H 9.310 9.310 9.022 0.288 RESID 62 (N): N 104.600 104.600 112.796 -8.196 RESID 62 (N): HA 4.950 4.950 5.099 -0.149 RESID 62 (N): C 176.700 176.700 175.248 1.452 RESID 62 (N): CA 52.500 52.500 51.684 0.816 RESID 62 (N): CB 39.900 39.900 39.797 0.103 RESID 62 (N): H 7.380 7.380 7.604 -0.224 RESID 63 (E): N 118.300 118.300 119.506 -1.206 RESID 63 (E): HA 3.890 3.890 4.090 -0.200 RESID 63 (E): C 176.100 176.100 177.287 -1.187 RESID 63 (E): CA 59.700 59.700 59.271 0.429 RESID 63 (E): CB 29.800 29.800 28.608 1.192 RESID 63 (E): H 9.310 9.310 8.832 0.478 RESID 64 (C): N 121.400 121.400 121.255 0.145 RESID 64 (C): HA 3.370 3.370 2.901 0.469 RESID 64 (C): C 177.700 177.700 176.270 1.430 RESID 64 (C): CA 60.100 60.100 61.803 -1.703 RESID 64 (C): CB 35.400 35.400 25.232 10.168 RESID 64 (C): H 8.270 8.270 8.421 -0.151 RESID 65 (H): N 121.000 121.000 118.307 2.693 RESID 65 (H): HA 4.380 4.380 4.240 0.140 RESID 65 (H): C 177.800 177.800 177.725 0.075 RESID 65 (H): CA 59.700 59.700 59.333 0.367 RESID 65 (H): CB 29.500 29.500 29.381 0.119 RESID 65 (H): H 8.120 8.120 7.877 0.243 RESID 66 (L): N 122.300 122.300 121.287 1.013 RESID 66 (L): HA 2.850 2.850 3.071 -0.221 RESID 66 (L): C 178.300 178.300 177.617 0.683 RESID 66 (L): CA 58.500 58.500 57.359 1.141 RESID 66 (L): CB 40.600 40.600 40.993 -0.393 RESID 66 (L): H 7.630 7.630 7.622 0.008 RESID 67 (C): N 117.500 117.500 118.791 -1.291 RESID 67 (C): HA 4.440 4.440 3.935 0.505 RESID 67 (C): C 176.700 176.700 176.915 -0.215 RESID 67 (C): CA 56.200 56.200 62.230 -6.030 RESID 67 (C): CB 35.100 35.100 25.337 9.763 RESID 67 (C): H 8.960 8.960 8.565 0.395 RESID 68 (T): N 118.000 118.000 117.876 0.124 RESID 68 (T): HA 3.800 3.800 3.846 -0.046 RESID 68 (T): C 175.400 175.400 176.570 -1.170 RESID 68 (T): CA 67.600 67.600 67.171 0.429 RESID 68 (T): CB 68.800 68.800 68.452 0.348 RESID 68 (T): H 8.330 8.330 8.391 -0.061 RESID 69 (E): N 121.300 121.300 120.862 0.438 RESID 69 (E): HA 4.260 4.260 4.161 0.099 RESID 69 (E): C 180.000 180.000 179.011 0.989 RESID 69 (E): CA 58.200 58.200 58.885 -0.685 RESID 69 (E): CB 28.600 28.600 29.354 -0.754 RESID 69 (E): H 7.070 7.070 7.980 -0.910 RESID 70 (S): N 117.100 117.100 116.851 0.249 RESID 70 (S): HA 4.030 4.030 4.253 -0.223 RESID 70 (S): C 177.800 177.800 176.457 1.343 RESID 70 (S): CA 62.400 62.400 61.978 0.422 RESID 70 (S): CB 64.900 64.900 62.979 1.921 RESID 70 (S): H 9.040 9.040 8.035 1.005 RESID 71 (L): N 119.100 119.100 121.024 -1.924 RESID 71 (L): HA 4.200 4.200 3.995 0.205 RESID 71 (L): C 181.400 181.400 179.384 2.016 RESID 71 (L): CA 57.900 57.900 57.773 0.127 RESID 71 (L): CB 41.300 41.300 41.633 -0.333 RESID 71 (L): H 8.540 8.540 8.550 -0.010 RESID 72 (K): N 121.700 121.700 120.112 1.588 RESID 72 (K): HA 4.040 4.040 4.078 -0.038 RESID 72 (K): C 177.600 177.600 177.913 -0.313 RESID 72 (K): CA 59.800 59.800 58.948 0.852 RESID 72 (K): CB 33.100 33.100 32.640 0.460 RESID 72 (K): H 8.380 8.380 8.099 0.281 RESID 73 (S): N 111.300 111.300 111.871 -0.571 RESID 73 (S): HA 4.600 4.600 4.500 0.100 RESID 73 (S): C 175.300 175.300 174.430 0.870 RESID 73 (S): CA 58.300 58.300 58.882 -0.582 RESID 73 (S): CB 64.700 64.700 63.986 0.713 RESID 73 (S): H 8.150 8.150 7.826 0.324 RESID 74 (N): N 120.000 120.000 117.263 2.737 RESID 74 (N): HA 4.510 4.510 4.425 0.085 RESID 74 (N): C 175.600 175.600 175.588 0.012 RESID 74 (N): CA 54.500 54.500 54.372 0.128 RESID 74 (N): CB 37.100 37.100 37.121 -0.021 RESID 74 (N): H 8.070 8.070 7.737 0.333 RESID 75 (G): N 103.900 103.900 103.427 0.473 RESID 75 (G): C 174.700 174.700 174.160 0.540 RESID 75 (G): CA 45.000 45.000 44.985 0.015 RESID 75 (G): H 8.970 8.970 8.598 0.372 RESID 76 (R): N 122.200 122.200 121.130 1.070 RESID 76 (R): HA 4.040 4.040 4.207 -0.167 RESID 76 (R): C 177.200 177.200 176.005 1.195 RESID 76 (R): CA 59.200 59.200 58.444 0.756 RESID 76 (R): CB 30.400 30.400 31.073 -0.673 RESID 76 (R): H 7.600 7.600 7.740 -0.140 RESID 77 (V): N 117.000 117.000 119.874 -2.874 RESID 77 (V): HA 3.710 3.710 4.178 -0.468 RESID 77 (V): C 174.500 174.500 174.133 0.367 RESID 77 (V): CA 63.200 63.200 61.092 2.108 RESID 77 (V): CB 32.800 32.800 32.654 0.146 RESID 77 (V): H 7.340 7.340 7.468 -0.128 RESID 78 (Q): N 125.000 125.000 127.319 -2.319 RESID 78 (Q): HA 4.480 4.480 4.625 -0.145 RESID 78 (Q): C 174.900 174.900 174.679 0.221 RESID 78 (Q): CA 52.800 52.800 53.830 -1.030 RESID 78 (Q): CB 32.600 32.600 31.401 1.199 RESID 78 (Q): H 8.510 8.510 7.933 0.577 RESID 79 (F): N 121.400 121.400 121.139 0.261 RESID 79 (F): HA 3.950 3.950 4.397 -0.447 RESID 79 (F): C 173.900 173.900 175.103 -1.203 RESID 79 (F): CA 60.300 60.300 59.318 0.982 RESID 79 (F): CB 39.900 39.900 39.352 0.548 RESID 79 (F): H 9.050 9.050 8.622 0.428 RESID 80 (L): N 128.900 128.900 128.819 0.081 RESID 80 (L): HA 4.520 4.520 4.297 0.223 RESID 80 (L): C 175.700 175.700 174.950 0.750 RESID 80 (L): CA 56.000 56.000 55.251 0.749 RESID 80 (L): CB 44.400 44.400 43.842 0.558 RESID 80 (L): H 8.270 8.270 8.638 -0.368 RESID 81 (H): N 107.500 107.500 109.552 -2.052 RESID 81 (H): HA 4.370 4.370 4.604 -0.234 RESID 81 (H): C 172.000 172.000 172.038 -0.038 RESID 81 (H): CA 55.100 55.100 53.939 1.161 RESID 81 (H): CB 29.700 29.700 31.735 -2.035 RESID 81 (H): H 6.860 6.860 6.939 -0.079 RESID 82 (D): N 120.900 120.900 120.210 0.690 RESID 82 (D): HA 4.900 4.900 4.278 0.622 RESID 82 (D): C 178.500 178.500 176.910 1.590 RESID 82 (D): CA 55.600 55.600 55.226 0.374 RESID 82 (D): CB 42.400 42.400 42.236 0.164 RESID 82 (D): H 9.330 9.330 8.505 0.825 RESID 83 (G): N 114.500 114.500 113.083 1.417 RESID 83 (G): C 170.400 170.400 173.160 -2.760 RESID 83 (G): CA 44.900 44.900 44.408 0.492 RESID 83 (G): H 8.330 8.330 8.528 -0.198 RESID 84 (S): N 107.400 107.400 115.922 -8.522 RESID 84 (S): HA 4.140 4.140 4.340 -0.200 RESID 84 (S): C 176.400 176.400 175.433 0.967 RESID 84 (S): CA 58.300 58.300 59.383 -1.083 RESID 84 (S): CB 63.900 63.900 63.777 0.123 RESID 84 (S): H 7.870 7.870 8.026 -0.156 N HA C CA CB H RESID 22 (A): -0.789 -0.201 0.693 0.641 0.495 -0.009 RESID 23 (A): -1.356 0.176 0.849 0.348 0.907 0.242 RESID 24 (S): -0.487 -0.041 -0.067 -0.314 0.463 -0.513 RESID 25 (L): 4.264 0.473 1.370 -0.493 1.144 0.453 RESID 26 (S): 2.817 -0.068 -0.681 0.118 -0.589 0.070 RESID 27 (P): ----- -0.071 0.385 0.105 0.473 ----- RESID 28 (K): 1.664 0.048 0.030 -0.315 0.203 0.668 RESID 29 (K): 2.513 -0.255 1.628 0.320 -0.070 0.383 RESID 30 (V): 3.173 -0.291 0.329 1.359 -0.905 -0.030 RESID 31 (D): 1.943 0.241 1.119 -2.611 -0.426 0.128 RESID 32 (C): -3.136 0.300 1.275 -4.768 5.916 0.273 RESID 33 (S): -0.901 -0.195 0.856 0.276 -0.284 0.011 RESID 34 (I): -0.558 0.189 -0.124 -0.910 -0.146 -1.393 RESID 35 (Y): -0.887 -0.197 -1.673 -1.315 -0.839 0.144 RESID 36 (K): 0.158 0.081 -0.651 0.030 0.233 -0.256 RESID 37 (K): -1.266 0.027 -1.107 -0.178 -0.556 -0.176 RESID 38 (Y): 0.369 0.067 -0.078 1.447 0.210 -0.334 RESID 39 (P): ----- 0.159 0.955 -0.023 -0.923 ----- RESID 40 (V): -0.388 0.328 -1.096 -0.735 0.211 -0.078 RESID 41 (V): -5.077 0.192 0.264 -1.510 -0.174 -0.658 RESID 42 (A): 3.200 -0.097 -0.222 0.386 -0.352 0.819 RESID 43 (I): -1.136 -0.445 1.395 1.677 -0.786 -0.054 RESID 44 (P): ----- 0.193 0.499 -0.900 -1.317 ----- RESID 45 (C): -1.185 0.823 ----- -6.272 7.186 0.104 RESID 46 (P): ----- 0.082 0.683 -0.435 0.486 ----- RESID 47 (I): 2.918 0.142 0.171 -0.522 0.255 0.494 RESID 48 (T): -3.652 -0.370 -0.351 -0.573 1.073 -0.576 RESID 49 (Y): -0.073 0.292 -0.751 -0.458 -1.191 0.389 RESID 50 (L): 1.387 -0.257 -2.138 0.996 -1.030 -0.155 RESID 51 (P): ----- -0.185 0.578 0.135 1.799 ----- RESID 52 (V): -7.637 0.317 -1.090 0.450 1.041 -0.376 RESID 53 (C): -0.339 -0.142 0.794 -1.739 10.608 0.192 RESID 54 (G): 2.222 ----- -0.750 0.748 ----- 0.178 RESID 55 (S): -3.063 -0.235 -1.217 -0.750 -0.651 0.822 RESID 56 (D): 2.162 -0.296 0.055 -0.541 -1.439 1.267 RESID 57 (Y): 3.343 -0.093 0.490 1.712 -1.128 0.921 RESID 58 (I): -0.097 -0.212 -0.674 0.011 -1.011 0.003 RESID 59 (T): 0.012 -0.011 1.186 0.064 -0.357 -0.354 RESID 60 (Y): 2.660 -0.204 0.294 0.851 1.560 0.406 RESID 61 (G): -1.001 ----- 0.141 1.782 ----- 0.288 RESID 62 (N): -8.196 -0.149 1.452 0.816 0.103 -0.224 RESID 63 (E): -1.206 -0.200 -1.187 0.429 1.192 0.478 RESID 64 (C): 0.145 0.469 1.430 -1.703 10.168 -0.151 RESID 65 (H): 2.693 0.140 0.075 0.367 0.119 0.243 RESID 66 (L): 1.013 -0.221 0.683 1.141 -0.393 0.008 RESID 67 (C): -1.291 0.505 -0.215 -6.030 9.763 0.395 RESID 68 (T): 0.124 -0.046 -1.170 0.429 0.348 -0.061 RESID 69 (E): 0.438 0.099 0.989 -0.685 -0.754 -0.910 RESID 70 (S): 0.249 -0.223 1.343 0.422 1.921 1.005 RESID 71 (L): -1.924 0.205 2.016 0.127 -0.333 -0.010 RESID 72 (K): 1.588 -0.038 -0.313 0.852 0.460 0.281 RESID 73 (S): -0.571 0.100 0.870 -0.582 0.713 0.324 RESID 74 (N): 2.737 0.085 0.012 0.128 -0.021 0.333 RESID 75 (G): 0.473 ----- 0.540 0.015 ----- 0.372 RESID 76 (R): 1.070 -0.167 1.195 0.756 -0.673 -0.140 RESID 77 (V): -2.874 -0.468 0.367 2.108 0.146 -0.128 RESID 78 (Q): -2.319 -0.145 0.221 -1.030 1.199 0.577 RESID 79 (F): 0.261 -0.447 -1.203 0.982 0.548 0.428 RESID 80 (L): 0.081 0.223 0.750 0.749 0.558 -0.368 RESID 81 (H): -2.052 -0.234 -0.038 1.161 -2.035 -0.079 RESID 82 (D): 0.690 0.622 1.590 0.374 0.164 0.825 RESID 83 (G): 1.417 ----- -2.760 0.492 ----- -0.198 RESID 84 (S): -8.522 -0.200 0.967 -1.083 0.123 -0.156 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 59 Average Difference: 0.257 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 68 Average Difference: -0.015 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 63 Average Difference: -0.184 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 64 Average Difference: 0.181 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 2.695 ppm Count: 60 Average Difference: -0.718 +/- 2.620 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 59 Average Difference: -0.115 +/- 0.470 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 122.634 -0.834 RESID 21 (E): HA 4.390 4.390 4.254 0.136 RESID 21 (E): C 176.100 176.100 176.290 -0.190 RESID 21 (E): CA 56.200 56.200 57.469 -1.269 RESID 21 (E): CB 30.300 30.300 29.951 0.348 RESID 21 (E): H 8.860 8.860 8.664 0.196 RESID 22 (A): N 126.000 126.000 122.329 3.671 RESID 22 (A): HA 4.270 4.270 4.488 -0.218 RESID 22 (A): C 177.700 177.700 176.248 1.452 RESID 22 (A): CA 52.600 52.600 51.071 1.529 RESID 22 (A): CB 19.100 19.100 19.962 -0.862 RESID 22 (A): H 8.550 8.550 7.680 0.870 RESID 23 (A): N 123.600 123.600 126.070 -2.470 RESID 23 (A): HA 4.310 4.310 4.435 -0.125 RESID 23 (A): C 177.900 177.900 177.121 0.779 RESID 23 (A): CA 52.600 52.600 51.422 1.178 RESID 23 (A): CB 19.100 19.100 19.481 -0.381 RESID 23 (A): H 8.400 8.400 8.818 -0.418 RESID 24 (S): N 115.100 115.100 113.973 1.127 RESID 24 (S): HA 4.440 4.440 4.179 0.261 RESID 24 (S): C 174.500 174.500 175.055 -0.555 RESID 24 (S): CA 58.200 58.200 60.911 -2.711 RESID 24 (S): CB 63.800 63.800 61.606 2.194 RESID 24 (S): H 8.300 8.300 8.402 -0.102 RESID 25 (L): N 124.200 124.200 124.209 -0.009 RESID 25 (L): HA 4.430 4.430 4.390 0.040 RESID 25 (L): C 177.300 177.300 176.795 0.505 RESID 25 (L): CA 55.100 55.100 56.033 -0.933 RESID 25 (L): CB 42.400 42.400 42.351 0.049 RESID 25 (L): H 8.320 8.320 8.027 0.293 RESID 26 (S): N 118.100 118.100 113.325 4.775 RESID 26 (S): HA 4.780 4.780 4.868 -0.088 RESID 26 (S): C 172.500 172.500 171.829 0.671 RESID 26 (S): CA 56.400 56.400 55.825 0.575 RESID 26 (S): CB 63.300 63.300 65.161 -1.861 RESID 26 (S): H 8.330 8.330 7.483 0.847 RESID 27 (P): HA 4.470 4.470 4.697 -0.227 RESID 27 (P): C 176.600 176.600 176.828 -0.228 RESID 27 (P): CA 63.000 63.000 62.181 0.819 RESID 27 (P): CB 32.400 32.400 33.070 -0.670 RESID 28 (K): N 122.600 122.600 121.153 1.447 RESID 28 (K): HA 4.220 4.220 4.290 -0.070 RESID 28 (K): C 175.600 175.600 175.635 -0.035 RESID 28 (K): CA 56.500 56.500 56.015 0.485 RESID 28 (K): CB 33.100 33.100 31.636 1.464 RESID 28 (K): H 8.410 8.410 8.460 -0.050 RESID 29 (K): N 123.700 123.700 124.515 -0.815 RESID 29 (K): HA 4.320 4.320 2.950 1.370 RESID 29 (K): C 175.800 175.800 175.896 -0.096 RESID 29 (K): CA 55.300 55.300 55.304 -0.004 RESID 29 (K): CB 33.900 33.900 33.220 0.680 RESID 29 (K): H 8.290 8.290 8.000 0.290 RESID 30 (V): N 122.800 122.800 123.525 -0.725 RESID 30 (V): HA 3.830 3.830 3.788 0.042 RESID 30 (V): C 174.400 174.400 174.839 -0.439 RESID 30 (V): CA 62.200 62.200 63.222 -1.022 RESID 30 (V): CB 33.400 33.400 32.642 0.758 RESID 30 (V): H 8.010 8.010 7.391 0.619 RESID 31 (D): N 126.200 126.200 127.623 -1.423 RESID 31 (D): HA 4.820 4.820 4.572 0.248 RESID 31 (D): C 176.800 176.800 175.269 1.531 RESID 31 (D): CA 52.200 52.200 54.516 -2.316 RESID 31 (D): CB 41.000 41.000 40.129 0.871 RESID 31 (D): H 8.580 8.580 8.658 -0.078 RESID 32 (C): N 121.600 121.600 124.696 -3.096 RESID 32 (C): HA 5.050 5.050 4.937 0.113 RESID 32 (C): C 176.800 176.800 176.243 0.557 RESID 32 (C): CA 53.400 53.400 57.779 -4.378 RESID 32 (C): CB 33.400 33.400 28.284 5.116 RESID 32 (C): H 9.070 9.070 8.628 0.442 RESID 33 (S): N 118.000 118.000 118.130 -0.130 RESID 33 (S): HA 4.030 4.030 4.249 -0.219 RESID 33 (S): C 177.100 177.100 176.916 0.184 RESID 33 (S): CA 62.400 62.400 61.966 0.434 RESID 33 (S): CB 62.600 62.600 62.898 -0.298 RESID 33 (S): H 8.760 8.760 7.821 0.939 RESID 34 (I): N 117.700 117.700 116.475 1.225 RESID 34 (I): HA 3.990 3.990 3.801 0.189 RESID 34 (I): C 176.600 176.600 175.988 0.612 RESID 34 (I): CA 63.500 63.500 64.086 -0.586 RESID 34 (I): CB 37.400 37.400 37.300 0.100 RESID 34 (I): H 7.200 7.200 9.067 -1.867 RESID 35 (Y): N 118.000 118.000 117.827 0.173 RESID 35 (Y): HA 4.610 4.610 4.810 -0.200 RESID 35 (Y): C 176.300 176.300 177.259 -0.959 RESID 35 (Y): CA 58.800 58.800 59.795 -0.995 RESID 35 (Y): CB 37.600 37.600 38.627 -1.028 RESID 35 (Y): H 7.470 7.470 7.374 0.096 RESID 36 (K): N 119.200 119.200 118.800 0.400 RESID 36 (K): HA 4.230 4.230 4.216 0.014 RESID 36 (K): C 176.300 176.300 177.132 -0.832 RESID 36 (K): CA 58.700 58.700 58.149 0.551 RESID 36 (K): CB 32.300 32.300 32.403 -0.103 RESID 36 (K): H 7.590 7.590 7.576 0.014 RESID 37 (K): N 115.100 115.100 115.313 -0.213 RESID 37 (K): HA 4.150 4.150 4.055 0.095 RESID 37 (K): C 175.500 175.500 176.387 -0.887 RESID 37 (K): CA 56.700 56.700 56.980 -0.280 RESID 37 (K): CB 31.700 31.700 31.869 -0.169 RESID 37 (K): H 7.410 7.410 7.795 -0.385 RESID 38 (Y): N 120.200 120.200 121.061 -0.861 RESID 38 (Y): HA 4.810 4.810 4.795 0.015 RESID 38 (Y): C 173.600 173.600 173.643 -0.043 RESID 38 (Y): CA 56.500 56.500 54.698 1.802 RESID 38 (Y): CB 38.200 38.200 37.861 0.339 RESID 38 (Y): H 7.390 7.390 7.500 -0.110 RESID 39 (P): HA 4.580 4.580 4.474 0.106 RESID 39 (P): C 179.000 179.000 177.809 1.191 RESID 39 (P): CA 63.100 63.100 62.722 0.378 RESID 39 (P): CB 31.700 31.700 32.756 -1.056 RESID 40 (V): N 123.200 123.200 122.647 0.553 RESID 40 (V): HA 4.020 4.020 3.743 0.277 RESID 40 (V): C 176.400 176.400 177.596 -1.196 RESID 40 (V): CA 64.700 64.700 65.394 -0.694 RESID 40 (V): CB 32.000 32.000 31.508 0.492 RESID 40 (V): H 8.400 8.400 8.442 -0.042 RESID 41 (V): N 110.600 110.600 115.438 -4.838 RESID 41 (V): HA 4.210 4.210 3.962 0.248 RESID 41 (V): C 175.600 175.600 175.453 0.147 RESID 41 (V): CA 61.500 61.500 63.355 -1.855 RESID 41 (V): CB 31.800 31.800 32.010 -0.210 RESID 41 (V): H 7.140 7.140 7.854 -0.714 RESID 42 (A): N 126.600 126.600 123.211 3.389 RESID 42 (A): HA 4.490 4.490 4.575 -0.085 RESID 42 (A): C 175.700 175.700 175.907 -0.207 RESID 42 (A): CA 51.400 51.400 51.009 0.391 RESID 42 (A): CB 19.100 19.100 19.500 -0.400 RESID 42 (A): H 8.280 8.280 7.390 0.890 RESID 43 (I): N 123.300 123.300 123.998 -0.698 RESID 43 (I): HA 3.840 3.840 4.251 -0.411 RESID 43 (I): C 174.900 174.900 173.491 1.409 RESID 43 (I): CA 59.500 59.500 57.773 1.727 RESID 43 (I): CB 39.000 39.000 39.986 -0.986 RESID 43 (I): H 7.970 7.970 7.970 -0.000 RESID 44 (P): HA 4.480 4.480 4.317 0.163 RESID 44 (P): C 175.900 175.900 175.740 0.160 RESID 44 (P): CA 61.800 61.800 62.462 -0.662 RESID 44 (P): CB 30.400 30.400 31.634 -1.234 RESID 45 (C): N 120.500 120.500 122.761 -2.261 RESID 45 (C): HA 5.390 5.390 4.632 0.758 RESID 45 (C): CA 49.900 49.900 56.336 -6.436 RESID 45 (C): CB 35.400 35.400 27.950 7.450 RESID 45 (C): H 8.290 8.290 8.358 -0.068 RESID 46 (P): HA 4.650 4.650 4.593 0.057 RESID 46 (P): C 177.000 177.000 176.637 0.363 RESID 46 (P): CA 62.400 62.400 62.818 -0.418 RESID 46 (P): CB 32.900 32.900 32.513 0.388 RESID 47 (I): N 116.600 116.600 113.182 3.418 RESID 47 (I): HA 4.360 4.360 4.329 0.031 RESID 47 (I): C 176.200 176.200 175.977 0.223 RESID 47 (I): CA 61.300 61.300 61.625 -0.325 RESID 47 (I): CB 38.000 38.000 37.879 0.121 RESID 47 (I): H 8.590 8.590 8.184 0.406 RESID 48 (T): N 114.700 114.700 118.174 -3.474 RESID 48 (T): HA 3.890 3.890 4.342 -0.452 RESID 48 (T): C 173.200 173.200 173.319 -0.119 RESID 48 (T): CA 62.600 62.600 62.657 -0.057 RESID 48 (T): CB 70.000 70.000 69.191 0.810 RESID 48 (T): H 7.130 7.130 7.607 -0.477 RESID 49 (Y): N 129.100 129.100 128.162 0.938 RESID 49 (Y): HA 4.960 4.960 4.654 0.306 RESID 49 (Y): C 173.900 173.900 174.861 -0.961 RESID 49 (Y): CA 57.600 57.600 58.136 -0.536 RESID 49 (Y): CB 38.000 38.000 39.169 -1.169 RESID 49 (Y): H 9.020 9.020 8.614 0.406 RESID 50 (L): N 131.700 131.700 130.370 1.330 RESID 50 (L): HA 4.560 4.560 4.798 -0.238 RESID 50 (L): C 172.200 172.200 174.397 -2.197 RESID 50 (L): CA 52.600 52.600 51.410 1.190 RESID 50 (L): CB 42.900 42.900 44.273 -1.373 RESID 50 (L): H 8.600 8.600 8.606 -0.006 RESID 51 (P): HA 4.440 4.440 4.787 -0.347 RESID 51 (P): C 176.800 176.800 176.297 0.503 RESID 51 (P): CA 62.700 62.700 62.407 0.293 RESID 51 (P): CB 32.900 32.900 31.296 1.604 RESID 52 (V): N 110.700 110.700 119.312 -8.612 RESID 52 (V): HA 4.720 4.720 4.548 0.172 RESID 52 (V): C 172.600 172.600 173.957 -1.357 RESID 52 (V): CA 59.600 59.600 59.840 -0.240 RESID 52 (V): CB 35.700 35.700 34.941 0.759 RESID 52 (V): H 8.230 8.230 8.436 -0.206 RESID 53 (C): N 122.200 122.200 123.539 -1.339 RESID 53 (C): HA 5.090 5.090 5.040 0.050 RESID 53 (C): C 175.600 175.600 174.597 1.003 RESID 53 (C): CA 54.500 54.500 56.437 -1.937 RESID 53 (C): CB 39.300 39.300 28.161 11.139 RESID 53 (C): H 8.550 8.550 8.447 0.103 RESID 54 (G): N 115.900 115.900 113.732 2.168 RESID 54 (G): C 174.500 174.500 175.260 -0.760 RESID 54 (G): CA 44.700 44.700 43.983 0.717 RESID 54 (G): H 9.060 9.060 9.007 0.053 RESID 55 (S): N 113.400 113.400 117.495 -4.095 RESID 55 (S): HA 3.760 3.760 3.987 -0.227 RESID 55 (S): C 173.300 173.300 174.729 -1.429 RESID 55 (S): CA 60.400 60.400 61.590 -1.190 RESID 55 (S): CB 62.300 62.300 63.013 -0.713 RESID 55 (S): H 9.270 9.270 8.683 0.587 RESID 56 (D): N 121.100 121.100 119.502 1.598 RESID 56 (D): HA 4.340 4.340 4.567 -0.227 RESID 56 (D): C 175.600 175.600 175.817 -0.217 RESID 56 (D): CA 53.100 53.100 53.788 -0.688 RESID 56 (D): CB 39.600 39.600 40.385 -0.785 RESID 56 (D): H 9.150 9.150 8.205 0.945 RESID 57 (Y): N 116.100 116.100 114.155 1.945 RESID 57 (Y): HA 4.010 4.010 4.143 -0.133 RESID 57 (Y): C 174.700 174.700 174.382 0.318 RESID 57 (Y): CA 61.000 61.000 59.035 1.965 RESID 57 (Y): CB 34.300 34.300 35.631 -1.331 RESID 57 (Y): H 8.630 8.630 7.657 0.973 RESID 58 (I): N 120.700 120.700 121.010 -0.310 RESID 58 (I): HA 4.010 4.010 4.149 -0.139 RESID 58 (I): C 174.900 174.900 175.620 -0.720 RESID 58 (I): CA 59.300 59.300 59.485 -0.185 RESID 58 (I): CB 37.600 37.600 37.608 -0.008 RESID 58 (I): H 7.480 7.480 7.452 0.028 RESID 59 (T): N 123.700 123.700 123.982 -0.282 RESID 59 (T): HA 4.670 4.670 4.598 0.072 RESID 59 (T): C 174.800 174.800 173.571 1.229 RESID 59 (T): CA 62.700 62.700 62.769 -0.069 RESID 59 (T): CB 68.900 68.900 69.467 -0.567 RESID 59 (T): H 8.090 8.090 8.433 -0.343 RESID 60 (Y): N 129.700 129.700 126.508 3.192 RESID 60 (Y): HA 4.410 4.410 4.626 -0.216 RESID 60 (Y): C 177.200 177.200 176.664 0.536 RESID 60 (Y): CA 58.200 58.200 57.226 0.974 RESID 60 (Y): CB 41.800 41.800 40.586 1.214 RESID 60 (Y): H 9.550 9.550 9.158 0.392 RESID 61 (G): N 107.800 107.800 108.709 -0.909 RESID 61 (G): C 172.800 172.800 172.589 0.211 RESID 61 (G): CA 47.700 47.700 45.624 2.076 RESID 61 (G): H 9.310 9.310 8.958 0.352 RESID 62 (N): N 104.600 104.600 112.882 -8.282 RESID 62 (N): HA 4.950 4.950 5.039 -0.089 RESID 62 (N): C 176.700 176.700 175.508 1.192 RESID 62 (N): CA 52.500 52.500 51.771 0.729 RESID 62 (N): CB 39.900 39.900 39.242 0.658 RESID 62 (N): H 7.380 7.380 7.657 -0.277 RESID 63 (E): N 118.300 118.300 120.314 -2.014 RESID 63 (E): HA 3.890 3.890 3.796 0.094 RESID 63 (E): C 176.100 176.100 177.524 -1.424 RESID 63 (E): CA 59.700 59.700 60.189 -0.489 RESID 63 (E): CB 29.800 29.800 29.337 0.463 RESID 63 (E): H 9.310 9.310 8.719 0.591 RESID 64 (C): N 121.400 121.400 119.342 2.058 RESID 64 (C): HA 3.370 3.370 3.261 0.109 RESID 64 (C): C 177.700 177.700 176.590 1.110 RESID 64 (C): CA 60.100 60.100 61.884 -1.784 RESID 64 (C): CB 35.400 35.400 25.368 10.032 RESID 64 (C): H 8.270 8.270 7.616 0.654 RESID 65 (H): N 121.000 121.000 118.361 2.639 RESID 65 (H): HA 4.380 4.380 4.265 0.115 RESID 65 (H): C 177.800 177.800 177.394 0.406 RESID 65 (H): CA 59.700 59.700 59.197 0.503 RESID 65 (H): CB 29.500 29.500 29.387 0.113 RESID 65 (H): H 8.120 8.120 7.525 0.595 RESID 66 (L): N 122.300 122.300 120.980 1.320 RESID 66 (L): HA 2.850 2.850 2.931 -0.081 RESID 66 (L): C 178.300 178.300 177.609 0.691 RESID 66 (L): CA 58.500 58.500 57.223 1.277 RESID 66 (L): CB 40.600 40.600 41.072 -0.472 RESID 66 (L): H 7.630 7.630 7.588 0.042 RESID 67 (C): N 117.500 117.500 118.319 -0.819 RESID 67 (C): HA 4.440 4.440 3.964 0.476 RESID 67 (C): C 176.700 176.700 177.025 -0.325 RESID 67 (C): CA 56.200 56.200 61.684 -5.484 RESID 67 (C): CB 35.100 35.100 25.006 10.095 RESID 67 (C): H 8.960 8.960 8.454 0.506 RESID 68 (T): N 118.000 118.000 117.522 0.478 RESID 68 (T): HA 3.800 3.800 3.834 -0.034 RESID 68 (T): C 175.400 175.400 176.726 -1.326 RESID 68 (T): CA 67.600 67.600 67.211 0.389 RESID 68 (T): CB 68.800 68.800 68.508 0.292 RESID 68 (T): H 8.330 8.330 8.265 0.065 RESID 69 (E): N 121.300 121.300 120.439 0.861 RESID 69 (E): HA 4.260 4.260 4.114 0.146 RESID 69 (E): C 180.000 180.000 178.920 1.080 RESID 69 (E): CA 58.200 58.200 58.842 -0.642 RESID 69 (E): CB 28.600 28.600 28.807 -0.207 RESID 69 (E): H 7.070 7.070 7.756 -0.686 RESID 70 (S): N 117.100 117.100 116.620 0.480 RESID 70 (S): HA 4.030 4.030 4.435 -0.405 RESID 70 (S): C 177.800 177.800 176.575 1.225 RESID 70 (S): CA 62.400 62.400 61.598 0.802 RESID 70 (S): CB 64.900 64.900 62.966 1.934 RESID 70 (S): H 9.040 9.040 8.087 0.953 RESID 71 (L): N 119.100 119.100 120.738 -1.638 RESID 71 (L): HA 4.200 4.200 3.983 0.217 RESID 71 (L): C 181.400 181.400 179.157 2.243 RESID 71 (L): CA 57.900 57.900 57.649 0.251 RESID 71 (L): CB 41.300 41.300 41.674 -0.374 RESID 71 (L): H 8.540 8.540 8.258 0.282 RESID 72 (K): N 121.700 121.700 121.279 0.421 RESID 72 (K): HA 4.040 4.040 4.019 0.021 RESID 72 (K): C 177.600 177.600 178.052 -0.452 RESID 72 (K): CA 59.800 59.800 59.106 0.694 RESID 72 (K): CB 33.100 33.100 32.601 0.499 RESID 72 (K): H 8.380 8.380 8.359 0.021 RESID 73 (S): N 111.300 111.300 114.320 -3.020 RESID 73 (S): HA 4.600 4.600 4.739 -0.139 RESID 73 (S): C 175.300 175.300 173.540 1.760 RESID 73 (S): CA 58.300 58.300 57.935 0.365 RESID 73 (S): CB 64.700 64.700 62.398 2.301 RESID 73 (S): H 8.150 8.150 8.101 0.049 RESID 74 (N): N 120.000 120.000 116.640 3.360 RESID 74 (N): HA 4.510 4.510 4.382 0.128 RESID 74 (N): C 175.600 175.600 175.787 -0.187 RESID 74 (N): CA 54.500 54.500 54.085 0.415 RESID 74 (N): CB 37.100 37.100 36.780 0.320 RESID 74 (N): H 8.070 8.070 8.032 0.038 RESID 75 (G): N 103.900 103.900 105.062 -1.162 RESID 75 (G): C 174.700 174.700 173.853 0.847 RESID 75 (G): CA 45.000 45.000 44.745 0.255 RESID 75 (G): H 8.970 8.970 8.524 0.446 RESID 76 (R): N 122.200 122.200 120.148 2.052 RESID 76 (R): HA 4.040 4.040 4.098 -0.058 RESID 76 (R): C 177.200 177.200 175.842 1.358 RESID 76 (R): CA 59.200 59.200 58.571 0.629 RESID 76 (R): CB 30.400 30.400 30.817 -0.416 RESID 76 (R): H 7.600 7.600 8.090 -0.490 RESID 77 (V): N 117.000 117.000 117.825 -0.825 RESID 77 (V): HA 3.710 3.710 4.266 -0.556 RESID 77 (V): C 174.500 174.500 173.865 0.635 RESID 77 (V): CA 63.200 63.200 60.447 2.753 RESID 77 (V): CB 32.800 32.800 33.377 -0.577 RESID 77 (V): H 7.340 7.340 7.960 -0.620 RESID 78 (Q): N 125.000 125.000 127.147 -2.147 RESID 78 (Q): HA 4.480 4.480 4.709 -0.229 RESID 78 (Q): C 174.900 174.900 174.516 0.384 RESID 78 (Q): CA 52.800 52.800 52.884 -0.084 RESID 78 (Q): CB 32.600 32.600 32.878 -0.278 RESID 78 (Q): H 8.510 8.510 8.402 0.108 RESID 79 (F): N 121.400 121.400 121.454 -0.054 RESID 79 (F): HA 3.950 3.950 4.322 -0.372 RESID 79 (F): C 173.900 173.900 175.061 -1.161 RESID 79 (F): CA 60.300 60.300 59.860 0.440 RESID 79 (F): CB 39.900 39.900 38.879 1.021 RESID 79 (F): H 9.050 9.050 8.737 0.313 RESID 80 (L): N 128.900 128.900 129.672 -0.772 RESID 80 (L): HA 4.520 4.520 4.214 0.306 RESID 80 (L): C 175.700 175.700 175.563 0.137 RESID 80 (L): CA 56.000 56.000 55.392 0.608 RESID 80 (L): CB 44.400 44.400 43.231 1.169 RESID 80 (L): H 8.270 8.270 8.720 -0.450 RESID 81 (H): N 107.500 107.500 110.940 -3.440 RESID 81 (H): HA 4.370 4.370 4.242 0.128 RESID 81 (H): C 172.000 172.000 172.304 -0.304 RESID 81 (H): CA 55.100 55.100 53.506 1.594 RESID 81 (H): CB 29.700 29.700 31.063 -1.363 RESID 81 (H): H 6.860 6.860 7.013 -0.153 RESID 82 (D): N 120.900 120.900 118.634 2.266 RESID 82 (D): HA 4.900 4.900 4.356 0.544 RESID 82 (D): C 178.500 178.500 176.862 1.638 RESID 82 (D): CA 55.600 55.600 54.235 1.365 RESID 82 (D): CB 42.400 42.400 42.099 0.301 RESID 82 (D): H 9.330 9.330 8.450 0.880 RESID 83 (G): N 114.500 114.500 110.097 4.403 RESID 83 (G): C 170.400 170.400 173.508 -3.108 RESID 83 (G): CA 44.900 44.900 44.583 0.317 RESID 83 (G): H 8.330 8.330 8.648 -0.318 RESID 84 (S): N 107.400 107.400 116.152 -8.752 RESID 84 (S): HA 4.140 4.140 4.453 -0.313 RESID 84 (S): C 176.400 176.400 175.527 0.873 RESID 84 (S): CA 58.300 58.300 58.132 0.168 RESID 84 (S): CB 63.900 63.900 63.880 0.020 RESID 84 (S): H 7.870 7.870 8.024 -0.154 N HA C CA CB H RESID 22 (A): 3.671 -0.218 1.452 1.529 -0.862 0.870 RESID 23 (A): -2.470 -0.125 0.779 1.178 -0.381 -0.418 RESID 24 (S): 1.127 0.261 -0.555 -2.711 2.194 -0.102 RESID 25 (L): -0.009 0.040 0.505 -0.933 0.049 0.293 RESID 26 (S): 4.775 -0.088 0.671 0.575 -1.861 0.847 RESID 27 (P): ----- -0.227 -0.228 0.819 -0.670 ----- RESID 28 (K): 1.447 -0.070 -0.035 0.485 1.464 -0.050 RESID 29 (K): -0.815 1.370 -0.096 -0.004 0.680 0.290 RESID 30 (V): -0.725 0.042 -0.439 -1.022 0.758 0.619 RESID 31 (D): -1.423 0.248 1.531 -2.316 0.871 -0.078 RESID 32 (C): -3.096 0.113 0.557 -4.378 5.116 0.442 RESID 33 (S): -0.130 -0.219 0.184 0.434 -0.298 0.939 RESID 34 (I): 1.225 0.189 0.612 -0.586 0.100 -1.867 RESID 35 (Y): 0.173 -0.200 -0.959 -0.995 -1.028 0.096 RESID 36 (K): 0.400 0.014 -0.832 0.551 -0.103 0.014 RESID 37 (K): -0.213 0.095 -0.887 -0.280 -0.169 -0.385 RESID 38 (Y): -0.861 0.015 -0.043 1.802 0.339 -0.110 RESID 39 (P): ----- 0.106 1.191 0.378 -1.056 ----- RESID 40 (V): 0.553 0.277 -1.196 -0.694 0.492 -0.042 RESID 41 (V): -4.838 0.248 0.147 -1.855 -0.210 -0.714 RESID 42 (A): 3.389 -0.085 -0.207 0.391 -0.400 0.890 RESID 43 (I): -0.698 -0.411 1.409 1.727 -0.986 -0.000 RESID 44 (P): ----- 0.163 0.160 -0.662 -1.234 ----- RESID 45 (C): -2.261 0.758 ----- -6.436 7.450 -0.068 RESID 46 (P): ----- 0.057 0.363 -0.418 0.388 ----- RESID 47 (I): 3.418 0.031 0.223 -0.325 0.121 0.406 RESID 48 (T): -3.474 -0.452 -0.119 -0.057 0.810 -0.477 RESID 49 (Y): 0.938 0.306 -0.961 -0.536 -1.169 0.406 RESID 50 (L): 1.330 -0.238 -2.197 1.190 -1.373 -0.006 RESID 51 (P): ----- -0.347 0.503 0.293 1.604 ----- RESID 52 (V): -8.612 0.172 -1.357 -0.240 0.759 -0.206 RESID 53 (C): -1.339 0.050 1.003 -1.937 11.139 0.103 RESID 54 (G): 2.168 ----- -0.760 0.717 ----- 0.053 RESID 55 (S): -4.095 -0.227 -1.429 -1.190 -0.713 0.587 RESID 56 (D): 1.598 -0.227 -0.217 -0.688 -0.785 0.945 RESID 57 (Y): 1.945 -0.133 0.318 1.965 -1.331 0.973 RESID 58 (I): -0.310 -0.139 -0.720 -0.185 -0.008 0.028 RESID 59 (T): -0.282 0.072 1.229 -0.069 -0.567 -0.343 RESID 60 (Y): 3.192 -0.216 0.536 0.974 1.214 0.392 RESID 61 (G): -0.909 ----- 0.211 2.076 ----- 0.352 RESID 62 (N): -8.282 -0.089 1.192 0.729 0.658 -0.277 RESID 63 (E): -2.014 0.094 -1.424 -0.489 0.463 0.591 RESID 64 (C): 2.058 0.109 1.110 -1.784 10.032 0.654 RESID 65 (H): 2.639 0.115 0.406 0.503 0.113 0.595 RESID 66 (L): 1.320 -0.081 0.691 1.277 -0.472 0.042 RESID 67 (C): -0.819 0.476 -0.325 -5.484 10.095 0.506 RESID 68 (T): 0.478 -0.034 -1.326 0.389 0.292 0.065 RESID 69 (E): 0.861 0.146 1.080 -0.642 -0.207 -0.686 RESID 70 (S): 0.480 -0.405 1.225 0.802 1.934 0.953 RESID 71 (L): -1.638 0.217 2.243 0.251 -0.374 0.282 RESID 72 (K): 0.421 0.021 -0.452 0.694 0.499 0.021 RESID 73 (S): -3.020 -0.139 1.760 0.365 2.301 0.049 RESID 74 (N): 3.360 0.128 -0.187 0.415 0.320 0.038 RESID 75 (G): -1.162 ----- 0.847 0.255 ----- 0.446 RESID 76 (R): 2.052 -0.058 1.358 0.629 -0.416 -0.490 RESID 77 (V): -0.825 -0.556 0.635 2.753 -0.577 -0.620 RESID 78 (Q): -2.147 -0.229 0.384 -0.084 -0.278 0.108 RESID 79 (F): -0.054 -0.372 -1.161 0.440 1.021 0.313 RESID 80 (L): -0.772 0.306 0.137 0.608 1.169 -0.450 RESID 81 (H): -3.440 0.128 -0.304 1.594 -1.363 -0.153 RESID 82 (D): 2.266 0.544 1.638 1.365 0.301 0.880 RESID 83 (G): 4.403 ----- -3.108 0.317 ----- -0.318 RESID 84 (S): -8.752 -0.313 0.873 0.168 0.020 -0.154 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 59 Average Difference: 0.316 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 68 Average Difference: -0.035 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 63 Average Difference: -0.118 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 64 Average Difference: 0.119 +/- 1.605 ppm DATA CS_STAT_INFO CB RMS: 2.753 ppm Count: 60 Average Difference: -0.770 +/- 2.665 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 59 Average Difference: -0.123 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 123.974 -2.174 RESID 21 (E): HA 4.390 4.390 4.373 0.017 RESID 21 (E): C 176.100 176.100 176.743 -0.643 RESID 21 (E): CA 56.200 56.200 56.278 -0.078 RESID 21 (E): CB 30.300 30.300 29.776 0.524 RESID 21 (E): H 8.860 8.860 8.403 0.457 RESID 22 (A): N 126.000 126.000 124.525 1.475 RESID 22 (A): HA 4.270 4.270 3.996 0.274 RESID 22 (A): C 177.700 177.700 176.546 1.154 RESID 22 (A): CA 52.600 52.600 52.475 0.125 RESID 22 (A): CB 19.100 19.100 18.374 0.726 RESID 22 (A): H 8.550 8.550 8.530 0.020 RESID 23 (A): N 123.600 123.600 124.795 -1.195 RESID 23 (A): HA 4.310 4.310 4.305 0.005 RESID 23 (A): C 177.900 177.900 177.104 0.796 RESID 23 (A): CA 52.600 52.600 52.051 0.549 RESID 23 (A): CB 19.100 19.100 18.907 0.193 RESID 23 (A): H 8.400 8.400 8.335 0.064 RESID 24 (S): N 115.100 115.100 118.476 -3.376 RESID 24 (S): HA 4.440 4.440 4.682 -0.242 RESID 24 (S): C 174.500 174.500 173.622 0.878 RESID 24 (S): CA 58.200 58.200 57.772 0.428 RESID 24 (S): CB 63.800 63.800 65.414 -1.614 RESID 24 (S): H 8.300 8.300 8.396 -0.096 RESID 25 (L): N 124.200 124.200 123.815 0.385 RESID 25 (L): HA 4.430 4.430 4.478 -0.048 RESID 25 (L): C 177.300 177.300 176.571 0.729 RESID 25 (L): CA 55.100 55.100 55.376 -0.276 RESID 25 (L): CB 42.400 42.400 42.303 0.097 RESID 25 (L): H 8.320 8.320 8.474 -0.154 RESID 26 (S): N 118.100 118.100 119.074 -0.974 RESID 26 (S): HA 4.780 4.780 4.710 0.070 RESID 26 (S): C 172.500 172.500 172.824 -0.324 RESID 26 (S): CA 56.400 56.400 56.986 -0.586 RESID 26 (S): CB 63.300 63.300 64.119 -0.819 RESID 26 (S): H 8.330 8.330 8.215 0.115 RESID 27 (P): HA 4.470 4.470 4.434 0.036 RESID 27 (P): C 176.600 176.600 175.450 1.150 RESID 27 (P): CA 63.000 63.000 62.929 0.071 RESID 27 (P): CB 32.400 32.400 30.530 1.870 RESID 28 (K): N 122.600 122.600 121.588 1.012 RESID 28 (K): HA 4.220 4.220 4.319 -0.099 RESID 28 (K): C 175.600 175.600 176.122 -0.522 RESID 28 (K): CA 56.500 56.500 55.602 0.898 RESID 28 (K): CB 33.100 33.100 33.824 -0.724 RESID 28 (K): H 8.410 8.410 7.837 0.573 RESID 29 (K): N 123.700 123.700 124.384 -0.684 RESID 29 (K): HA 4.320 4.320 4.156 0.164 RESID 29 (K): C 175.800 175.800 176.160 -0.360 RESID 29 (K): CA 55.300 55.300 55.836 -0.535 RESID 29 (K): CB 33.900 33.900 33.362 0.538 RESID 29 (K): H 8.290 8.290 8.353 -0.063 RESID 30 (V): N 122.800 122.800 121.536 1.264 RESID 30 (V): HA 3.830 3.830 3.725 0.105 RESID 30 (V): C 174.400 174.400 175.494 -1.094 RESID 30 (V): CA 62.200 62.200 63.260 -1.060 RESID 30 (V): CB 33.400 33.400 32.604 0.796 RESID 30 (V): H 8.010 8.010 8.043 -0.033 RESID 31 (D): N 126.200 126.200 128.643 -2.443 RESID 31 (D): HA 4.820 4.820 4.459 0.361 RESID 31 (D): C 176.800 176.800 175.543 1.257 RESID 31 (D): CA 52.200 52.200 54.495 -2.295 RESID 31 (D): CB 41.000 41.000 39.346 1.654 RESID 31 (D): H 8.580 8.580 8.256 0.324 RESID 32 (C): N 121.600 121.600 123.742 -2.142 RESID 32 (C): HA 5.050 5.050 4.706 0.344 RESID 32 (C): C 176.800 176.800 175.999 0.801 RESID 32 (C): CA 53.400 53.400 58.667 -5.268 RESID 32 (C): CB 33.400 33.400 28.051 5.349 RESID 32 (C): H 9.070 9.070 8.168 0.902 RESID 33 (S): N 118.000 118.000 118.201 -0.201 RESID 33 (S): HA 4.030 4.030 4.120 -0.090 RESID 33 (S): C 177.100 177.100 176.108 0.992 RESID 33 (S): CA 62.400 62.400 61.357 1.043 RESID 33 (S): CB 62.600 62.600 62.222 0.378 RESID 33 (S): H 8.760 8.760 7.888 0.872 RESID 34 (I): N 117.700 117.700 116.911 0.789 RESID 34 (I): HA 3.990 3.990 3.763 0.227 RESID 34 (I): C 176.600 176.600 177.307 -0.707 RESID 34 (I): CA 63.500 63.500 63.945 -0.445 RESID 34 (I): CB 37.400 37.400 37.443 -0.043 RESID 34 (I): H 7.200 7.200 8.577 -1.377 RESID 35 (Y): N 118.000 118.000 118.972 -0.972 RESID 35 (Y): HA 4.610 4.610 4.772 -0.162 RESID 35 (Y): C 176.300 176.300 177.916 -1.616 RESID 35 (Y): CA 58.800 58.800 60.153 -1.353 RESID 35 (Y): CB 37.600 37.600 38.072 -0.472 RESID 35 (Y): H 7.470 7.470 7.455 0.015 RESID 36 (K): N 119.200 119.200 118.553 0.647 RESID 36 (K): HA 4.230 4.230 4.162 0.068 RESID 36 (K): C 176.300 176.300 176.954 -0.654 RESID 36 (K): CA 58.700 58.700 58.301 0.399 RESID 36 (K): CB 32.300 32.300 31.909 0.391 RESID 36 (K): H 7.590 7.590 7.542 0.048 RESID 37 (K): N 115.100 115.100 116.321 -1.221 RESID 37 (K): HA 4.150 4.150 3.992 0.158 RESID 37 (K): C 175.500 175.500 176.634 -1.134 RESID 37 (K): CA 56.700 56.700 57.204 -0.504 RESID 37 (K): CB 31.700 31.700 32.141 -0.441 RESID 37 (K): H 7.410 7.410 7.376 0.034 RESID 38 (Y): N 120.200 120.200 119.104 1.096 RESID 38 (Y): HA 4.810 4.810 4.773 0.037 RESID 38 (Y): C 173.600 173.600 173.600 0.000 RESID 38 (Y): CA 56.500 56.500 54.645 1.855 RESID 38 (Y): CB 38.200 38.200 37.964 0.236 RESID 38 (Y): H 7.390 7.390 7.506 -0.116 RESID 39 (P): HA 4.580 4.580 4.462 0.118 RESID 39 (P): C 179.000 179.000 177.178 1.822 RESID 39 (P): CA 63.100 63.100 62.868 0.232 RESID 39 (P): CB 31.700 31.700 32.565 -0.865 RESID 40 (V): N 123.200 123.200 122.276 0.924 RESID 40 (V): HA 4.020 4.020 3.798 0.222 RESID 40 (V): C 176.400 176.400 177.326 -0.926 RESID 40 (V): CA 64.700 64.700 65.020 -0.320 RESID 40 (V): CB 32.000 32.000 31.733 0.267 RESID 40 (V): H 8.400 8.400 8.505 -0.105 RESID 41 (V): N 110.600 110.600 117.337 -6.737 RESID 41 (V): HA 4.210 4.210 4.004 0.206 RESID 41 (V): C 175.600 175.600 175.781 -0.181 RESID 41 (V): CA 61.500 61.500 63.262 -1.762 RESID 41 (V): CB 31.800 31.800 32.072 -0.272 RESID 41 (V): H 7.140 7.140 7.663 -0.523 RESID 42 (A): N 126.600 126.600 123.519 3.081 RESID 42 (A): HA 4.490 4.490 4.605 -0.115 RESID 42 (A): C 175.700 175.700 175.871 -0.171 RESID 42 (A): CA 51.400 51.400 51.102 0.298 RESID 42 (A): CB 19.100 19.100 19.471 -0.371 RESID 42 (A): H 8.280 8.280 7.624 0.656 RESID 43 (I): N 123.300 123.300 124.172 -0.872 RESID 43 (I): HA 3.840 3.840 4.370 -0.530 RESID 43 (I): C 174.900 174.900 173.719 1.181 RESID 43 (I): CA 59.500 59.500 57.796 1.704 RESID 43 (I): CB 39.000 39.000 40.561 -1.561 RESID 43 (I): H 7.970 7.970 7.990 -0.020 RESID 44 (P): HA 4.480 4.480 4.375 0.105 RESID 44 (P): C 175.900 175.900 175.709 0.191 RESID 44 (P): CA 61.800 61.800 62.476 -0.676 RESID 44 (P): CB 30.400 30.400 31.626 -1.226 RESID 45 (C): N 120.500 120.500 122.303 -1.803 RESID 45 (C): HA 5.390 5.390 4.597 0.793 RESID 45 (C): CA 49.900 49.900 56.242 -6.342 RESID 45 (C): CB 35.400 35.400 28.475 6.925 RESID 45 (C): H 8.290 8.290 8.329 -0.039 RESID 46 (P): HA 4.650 4.650 4.534 0.117 RESID 46 (P): C 177.000 177.000 176.418 0.582 RESID 46 (P): CA 62.400 62.400 62.806 -0.406 RESID 46 (P): CB 32.900 32.900 32.500 0.400 RESID 47 (I): N 116.600 116.600 113.943 2.657 RESID 47 (I): HA 4.360 4.360 4.170 0.190 RESID 47 (I): C 176.200 176.200 175.870 0.330 RESID 47 (I): CA 61.300 61.300 61.944 -0.644 RESID 47 (I): CB 38.000 38.000 37.761 0.239 RESID 47 (I): H 8.590 8.590 8.140 0.450 RESID 48 (T): N 114.700 114.700 116.983 -2.283 RESID 48 (T): HA 3.890 3.890 4.315 -0.425 RESID 48 (T): C 173.200 173.200 173.628 -0.428 RESID 48 (T): CA 62.600 62.600 62.970 -0.370 RESID 48 (T): CB 70.000 70.000 69.285 0.715 RESID 48 (T): H 7.130 7.130 7.621 -0.491 RESID 49 (Y): N 129.100 129.100 126.958 2.142 RESID 49 (Y): HA 4.960 4.960 4.834 0.126 RESID 49 (Y): C 173.900 173.900 174.744 -0.844 RESID 49 (Y): CA 57.600 57.600 57.388 0.212 RESID 49 (Y): CB 38.000 38.000 39.681 -1.681 RESID 49 (Y): H 9.020 9.020 8.545 0.475 RESID 50 (L): N 131.700 131.700 129.782 1.918 RESID 50 (L): HA 4.560 4.560 4.876 -0.316 RESID 50 (L): C 172.200 172.200 174.547 -2.347 RESID 50 (L): CA 52.600 52.600 51.544 1.056 RESID 50 (L): CB 42.900 42.900 43.354 -0.454 RESID 50 (L): H 8.600 8.600 8.566 0.034 RESID 51 (P): HA 4.440 4.440 4.665 -0.225 RESID 51 (P): C 176.800 176.800 176.048 0.752 RESID 51 (P): CA 62.700 62.700 62.526 0.174 RESID 51 (P): CB 32.900 32.900 31.321 1.579 RESID 52 (V): N 110.700 110.700 118.350 -7.650 RESID 52 (V): HA 4.720 4.720 4.486 0.234 RESID 52 (V): C 172.600 172.600 173.663 -1.063 RESID 52 (V): CA 59.600 59.600 59.227 0.373 RESID 52 (V): CB 35.700 35.700 34.540 1.160 RESID 52 (V): H 8.230 8.230 8.375 -0.145 RESID 53 (C): N 122.200 122.200 122.905 -0.705 RESID 53 (C): HA 5.090 5.090 5.237 -0.147 RESID 53 (C): C 175.600 175.600 174.749 0.851 RESID 53 (C): CA 54.500 54.500 56.199 -1.698 RESID 53 (C): CB 39.300 39.300 28.512 10.788 RESID 53 (C): H 8.550 8.550 8.493 0.057 RESID 54 (G): N 115.900 115.900 113.993 1.907 RESID 54 (G): C 174.500 174.500 175.279 -0.779 RESID 54 (G): CA 44.700 44.700 43.907 0.793 RESID 54 (G): H 9.060 9.060 8.948 0.112 RESID 55 (S): N 113.400 113.400 117.612 -4.212 RESID 55 (S): HA 3.760 3.760 3.966 -0.206 RESID 55 (S): C 173.300 173.300 174.749 -1.449 RESID 55 (S): CA 60.400 60.400 61.722 -1.323 RESID 55 (S): CB 62.300 62.300 62.928 -0.628 RESID 55 (S): H 9.270 9.270 8.639 0.631 RESID 56 (D): N 121.100 121.100 118.426 2.674 RESID 56 (D): HA 4.340 4.340 4.376 -0.036 RESID 56 (D): C 175.600 175.600 175.368 0.232 RESID 56 (D): CA 53.100 53.100 53.823 -0.723 RESID 56 (D): CB 39.600 39.600 40.872 -1.272 RESID 56 (D): H 9.150 9.150 7.978 1.172 RESID 57 (Y): N 116.100 116.100 111.983 4.117 RESID 57 (Y): HA 4.010 4.010 4.121 -0.111 RESID 57 (Y): C 174.700 174.700 174.427 0.273 RESID 57 (Y): CA 61.000 61.000 58.931 2.069 RESID 57 (Y): CB 34.300 34.300 35.110 -0.810 RESID 57 (Y): H 8.630 8.630 7.696 0.934 RESID 58 (I): N 120.700 120.700 120.681 0.019 RESID 58 (I): HA 4.010 4.010 4.261 -0.251 RESID 58 (I): C 174.900 174.900 175.278 -0.378 RESID 58 (I): CA 59.300 59.300 58.824 0.476 RESID 58 (I): CB 37.600 37.600 38.443 -0.843 RESID 58 (I): H 7.480 7.480 7.486 -0.006 RESID 59 (T): N 123.700 123.700 123.783 -0.083 RESID 59 (T): HA 4.670 4.670 4.605 0.065 RESID 59 (T): C 174.800 174.800 173.790 1.010 RESID 59 (T): CA 62.700 62.700 62.904 -0.204 RESID 59 (T): CB 68.900 68.900 68.924 -0.024 RESID 59 (T): H 8.090 8.090 8.451 -0.361 RESID 60 (Y): N 129.700 129.700 127.058 2.642 RESID 60 (Y): HA 4.410 4.410 4.602 -0.192 RESID 60 (Y): C 177.200 177.200 176.997 0.203 RESID 60 (Y): CA 58.200 58.200 57.340 0.861 RESID 60 (Y): CB 41.800 41.800 40.316 1.484 RESID 60 (Y): H 9.550 9.550 9.148 0.402 RESID 61 (G): N 107.800 107.800 108.291 -0.491 RESID 61 (G): C 172.800 172.800 172.500 0.300 RESID 61 (G): CA 47.700 47.700 45.424 2.276 RESID 61 (G): H 9.310 9.310 8.976 0.334 RESID 62 (N): N 104.600 104.600 112.736 -8.136 RESID 62 (N): HA 4.950 4.950 4.984 -0.034 RESID 62 (N): C 176.700 176.700 175.159 1.541 RESID 62 (N): CA 52.500 52.500 51.769 0.731 RESID 62 (N): CB 39.900 39.900 39.628 0.272 RESID 62 (N): H 7.380 7.380 7.561 -0.181 RESID 63 (E): N 118.300 118.300 119.332 -1.032 RESID 63 (E): HA 3.890 3.890 4.113 -0.223 RESID 63 (E): C 176.100 176.100 177.269 -1.169 RESID 63 (E): CA 59.700 59.700 59.186 0.514 RESID 63 (E): CB 29.800 29.800 28.711 1.089 RESID 63 (E): H 9.310 9.310 8.829 0.481 RESID 64 (C): N 121.400 121.400 121.386 0.014 RESID 64 (C): HA 3.370 3.370 2.963 0.407 RESID 64 (C): C 177.700 177.700 176.395 1.305 RESID 64 (C): CA 60.100 60.100 61.851 -1.751 RESID 64 (C): CB 35.400 35.400 25.214 10.186 RESID 64 (C): H 8.270 8.270 8.378 -0.108 RESID 65 (H): N 121.000 121.000 118.361 2.639 RESID 65 (H): HA 4.380 4.380 4.281 0.099 RESID 65 (H): C 177.800 177.800 177.794 0.006 RESID 65 (H): CA 59.700 59.700 59.247 0.453 RESID 65 (H): CB 29.500 29.500 29.294 0.206 RESID 65 (H): H 8.120 8.120 8.113 0.007 RESID 66 (L): N 122.300 122.300 120.965 1.335 RESID 66 (L): HA 2.850 2.850 3.127 -0.277 RESID 66 (L): C 178.300 178.300 178.375 -0.075 RESID 66 (L): CA 58.500 58.500 57.548 0.952 RESID 66 (L): CB 40.600 40.600 41.296 -0.696 RESID 66 (L): H 7.630 7.630 7.616 0.014 RESID 67 (C): N 117.500 117.500 118.743 -1.243 RESID 67 (C): HA 4.440 4.440 3.958 0.482 RESID 67 (C): C 176.700 176.700 177.058 -0.358 RESID 67 (C): CA 56.200 56.200 61.980 -5.780 RESID 67 (C): CB 35.100 35.100 25.247 9.853 RESID 67 (C): H 8.960 8.960 8.589 0.371 RESID 68 (T): N 118.000 118.000 117.347 0.653 RESID 68 (T): HA 3.800 3.800 3.869 -0.069 RESID 68 (T): C 175.400 175.400 176.476 -1.076 RESID 68 (T): CA 67.600 67.600 67.281 0.319 RESID 68 (T): CB 68.800 68.800 68.430 0.371 RESID 68 (T): H 8.330 8.330 8.433 -0.103 RESID 69 (E): N 121.300 121.300 121.205 0.095 RESID 69 (E): HA 4.260 4.260 4.080 0.180 RESID 69 (E): C 180.000 180.000 178.597 1.403 RESID 69 (E): CA 58.200 58.200 58.950 -0.750 RESID 69 (E): CB 28.600 28.600 29.337 -0.737 RESID 69 (E): H 7.070 7.070 7.830 -0.760 RESID 70 (S): N 117.100 117.100 115.931 1.169 RESID 70 (S): HA 4.030 4.030 4.214 -0.184 RESID 70 (S): C 177.800 177.800 176.707 1.093 RESID 70 (S): CA 62.400 62.400 61.853 0.547 RESID 70 (S): CB 64.900 64.900 62.908 1.992 RESID 70 (S): H 9.040 9.040 7.992 1.048 RESID 71 (L): N 119.100 119.100 120.862 -1.762 RESID 71 (L): HA 4.200 4.200 4.007 0.193 RESID 71 (L): C 181.400 181.400 178.862 2.538 RESID 71 (L): CA 57.900 57.900 57.682 0.218 RESID 71 (L): CB 41.300 41.300 41.858 -0.558 RESID 71 (L): H 8.540 8.540 8.248 0.292 RESID 72 (K): N 121.700 121.700 118.514 3.186 RESID 72 (K): HA 4.040 4.040 4.125 -0.085 RESID 72 (K): C 177.600 177.600 178.386 -0.786 RESID 72 (K): CA 59.800 59.800 58.825 0.975 RESID 72 (K): CB 33.100 33.100 32.732 0.368 RESID 72 (K): H 8.380 8.380 7.725 0.655 RESID 73 (S): N 111.300 111.300 112.692 -1.392 RESID 73 (S): HA 4.600 4.600 4.438 0.162 RESID 73 (S): C 175.300 175.300 173.882 1.418 RESID 73 (S): CA 58.300 58.300 59.038 -0.738 RESID 73 (S): CB 64.700 64.700 63.658 1.042 RESID 73 (S): H 8.150 8.150 8.114 0.036 RESID 74 (N): N 120.000 120.000 119.080 0.920 RESID 74 (N): HA 4.510 4.510 4.320 0.190 RESID 74 (N): C 175.600 175.600 175.449 0.151 RESID 74 (N): CA 54.500 54.500 53.930 0.570 RESID 74 (N): CB 37.100 37.100 37.089 0.011 RESID 74 (N): H 8.070 8.070 7.770 0.300 RESID 75 (G): N 103.900 103.900 108.457 -4.557 RESID 75 (G): C 174.700 174.700 174.373 0.327 RESID 75 (G): CA 45.000 45.000 45.565 -0.565 RESID 75 (G): H 8.970 8.970 8.681 0.289 RESID 76 (R): N 122.200 122.200 119.702 2.498 RESID 76 (R): HA 4.040 4.040 4.092 -0.052 RESID 76 (R): C 177.200 177.200 175.962 1.238 RESID 76 (R): CA 59.200 59.200 58.463 0.737 RESID 76 (R): CB 30.400 30.400 30.756 -0.356 RESID 76 (R): H 7.600 7.600 7.509 0.091 RESID 77 (V): N 117.000 117.000 118.521 -1.521 RESID 77 (V): HA 3.710 3.710 4.214 -0.504 RESID 77 (V): C 174.500 174.500 174.005 0.495 RESID 77 (V): CA 63.200 63.200 60.278 2.922 RESID 77 (V): CB 32.800 32.800 32.647 0.153 RESID 77 (V): H 7.340 7.340 7.889 -0.549 RESID 78 (Q): N 125.000 125.000 127.109 -2.109 RESID 78 (Q): HA 4.480 4.480 4.665 -0.185 RESID 78 (Q): C 174.900 174.900 174.190 0.710 RESID 78 (Q): CA 52.800 52.800 53.298 -0.498 RESID 78 (Q): CB 32.600 32.600 32.608 -0.007 RESID 78 (Q): H 8.510 8.510 7.916 0.594 RESID 79 (F): N 121.400 121.400 122.052 -0.652 RESID 79 (F): HA 3.950 3.950 4.378 -0.428 RESID 79 (F): C 173.900 173.900 175.471 -1.571 RESID 79 (F): CA 60.300 60.300 59.454 0.846 RESID 79 (F): CB 39.900 39.900 39.192 0.708 RESID 79 (F): H 9.050 9.050 8.630 0.420 RESID 80 (L): N 128.900 128.900 130.094 -1.194 RESID 80 (L): HA 4.520 4.520 4.270 0.250 RESID 80 (L): C 175.700 175.700 175.721 -0.021 RESID 80 (L): CA 56.000 56.000 55.752 0.248 RESID 80 (L): CB 44.400 44.400 43.338 1.062 RESID 80 (L): H 8.270 8.270 8.692 -0.422 RESID 81 (H): N 107.500 107.500 110.294 -2.794 RESID 81 (H): HA 4.370 4.370 4.480 -0.110 RESID 81 (H): C 172.000 172.000 172.047 -0.047 RESID 81 (H): CA 55.100 55.100 53.747 1.353 RESID 81 (H): CB 29.700 29.700 31.038 -1.338 RESID 81 (H): H 6.860 6.860 7.174 -0.314 RESID 82 (D): N 120.900 120.900 120.389 0.511 RESID 82 (D): HA 4.900 4.900 4.346 0.554 RESID 82 (D): C 178.500 178.500 177.081 1.419 RESID 82 (D): CA 55.600 55.600 55.489 0.111 RESID 82 (D): CB 42.400 42.400 42.082 0.318 RESID 82 (D): H 9.330 9.330 8.535 0.795 RESID 83 (G): N 114.500 114.500 113.181 1.319 RESID 83 (G): C 170.400 170.400 173.432 -3.032 RESID 83 (G): CA 44.900 44.900 44.380 0.520 RESID 83 (G): H 8.330 8.330 8.550 -0.220 RESID 84 (S): N 107.400 107.400 116.113 -8.713 RESID 84 (S): HA 4.140 4.140 4.303 -0.163 RESID 84 (S): C 176.400 176.400 175.245 1.155 RESID 84 (S): CA 58.300 58.300 58.896 -0.596 RESID 84 (S): CB 63.900 63.900 63.895 0.005 RESID 84 (S): H 7.870 7.870 8.181 -0.311 N HA C CA CB H RESID 22 (A): 1.475 0.274 1.154 0.125 0.726 0.020 RESID 23 (A): -1.195 0.005 0.796 0.549 0.193 0.064 RESID 24 (S): -3.376 -0.242 0.878 0.428 -1.614 -0.096 RESID 25 (L): 0.385 -0.048 0.729 -0.276 0.097 -0.154 RESID 26 (S): -0.974 0.070 -0.324 -0.586 -0.819 0.115 RESID 27 (P): ----- 0.036 1.150 0.071 1.870 ----- RESID 28 (K): 1.012 -0.099 -0.522 0.898 -0.724 0.573 RESID 29 (K): -0.684 0.164 -0.360 -0.535 0.538 -0.063 RESID 30 (V): 1.264 0.105 -1.094 -1.060 0.796 -0.033 RESID 31 (D): -2.443 0.361 1.257 -2.295 1.654 0.324 RESID 32 (C): -2.142 0.344 0.801 -5.268 5.349 0.902 RESID 33 (S): -0.201 -0.090 0.992 1.043 0.378 0.872 RESID 34 (I): 0.789 0.227 -0.707 -0.445 -0.043 -1.377 RESID 35 (Y): -0.972 -0.162 -1.616 -1.353 -0.472 0.015 RESID 36 (K): 0.647 0.068 -0.654 0.399 0.391 0.048 RESID 37 (K): -1.221 0.158 -1.134 -0.504 -0.441 0.034 RESID 38 (Y): 1.096 0.037 0.000 1.855 0.236 -0.116 RESID 39 (P): ----- 0.118 1.822 0.232 -0.865 ----- RESID 40 (V): 0.924 0.222 -0.926 -0.320 0.267 -0.105 RESID 41 (V): -6.737 0.206 -0.181 -1.762 -0.272 -0.523 RESID 42 (A): 3.081 -0.115 -0.171 0.298 -0.371 0.656 RESID 43 (I): -0.872 -0.530 1.181 1.704 -1.561 -0.020 RESID 44 (P): ----- 0.105 0.191 -0.676 -1.226 ----- RESID 45 (C): -1.803 0.793 ----- -6.342 6.925 -0.039 RESID 46 (P): ----- 0.117 0.582 -0.406 0.400 ----- RESID 47 (I): 2.657 0.190 0.330 -0.644 0.239 0.450 RESID 48 (T): -2.283 -0.425 -0.428 -0.370 0.715 -0.491 RESID 49 (Y): 2.142 0.126 -0.844 0.212 -1.681 0.475 RESID 50 (L): 1.918 -0.316 -2.347 1.056 -0.454 0.034 RESID 51 (P): ----- -0.225 0.752 0.174 1.579 ----- RESID 52 (V): -7.650 0.234 -1.063 0.373 1.160 -0.145 RESID 53 (C): -0.705 -0.147 0.851 -1.698 10.788 0.057 RESID 54 (G): 1.907 ----- -0.779 0.793 ----- 0.112 RESID 55 (S): -4.212 -0.206 -1.449 -1.323 -0.628 0.631 RESID 56 (D): 2.674 -0.036 0.232 -0.723 -1.272 1.172 RESID 57 (Y): 4.117 -0.111 0.273 2.069 -0.810 0.934 RESID 58 (I): 0.019 -0.251 -0.378 0.476 -0.843 -0.006 RESID 59 (T): -0.083 0.065 1.010 -0.204 -0.024 -0.361 RESID 60 (Y): 2.642 -0.192 0.203 0.861 1.484 0.402 RESID 61 (G): -0.491 ----- 0.300 2.276 ----- 0.334 RESID 62 (N): -8.136 -0.034 1.541 0.731 0.272 -0.181 RESID 63 (E): -1.032 -0.223 -1.169 0.514 1.089 0.481 RESID 64 (C): 0.014 0.407 1.305 -1.751 10.186 -0.108 RESID 65 (H): 2.639 0.099 0.006 0.453 0.206 0.007 RESID 66 (L): 1.335 -0.277 -0.075 0.952 -0.696 0.014 RESID 67 (C): -1.243 0.482 -0.358 -5.780 9.853 0.371 RESID 68 (T): 0.653 -0.069 -1.076 0.319 0.371 -0.103 RESID 69 (E): 0.095 0.180 1.403 -0.750 -0.737 -0.760 RESID 70 (S): 1.169 -0.184 1.093 0.547 1.992 1.048 RESID 71 (L): -1.762 0.193 2.538 0.218 -0.558 0.292 RESID 72 (K): 3.186 -0.085 -0.786 0.975 0.368 0.655 RESID 73 (S): -1.392 0.162 1.418 -0.738 1.042 0.036 RESID 74 (N): 0.920 0.190 0.151 0.570 0.011 0.300 RESID 75 (G): -4.557 ----- 0.327 -0.565 ----- 0.289 RESID 76 (R): 2.498 -0.052 1.238 0.737 -0.356 0.091 RESID 77 (V): -1.521 -0.504 0.495 2.922 0.153 -0.549 RESID 78 (Q): -2.109 -0.185 0.710 -0.498 -0.007 0.594 RESID 79 (F): -0.652 -0.428 -1.571 0.846 0.708 0.420 RESID 80 (L): -1.194 0.250 -0.021 0.248 1.062 -0.422 RESID 81 (H): -2.794 -0.110 -0.047 1.353 -1.338 -0.314 RESID 82 (D): 0.511 0.554 1.419 0.111 0.318 0.795 RESID 83 (G): 1.319 ----- -3.032 0.520 ----- -0.220 RESID 84 (S): -8.713 -0.163 1.155 -0.596 0.005 -0.311 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 59 Average Difference: 0.546 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 68 Average Difference: -0.029 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 63 Average Difference: -0.104 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 64 Average Difference: 0.151 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 2.696 ppm Count: 60 Average Difference: -0.769 +/- 2.606 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 59 Average Difference: -0.128 +/- 0.462 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 124.036 -2.236 RESID 21 (E): HA 4.390 4.390 4.523 -0.133 RESID 21 (E): C 176.100 176.100 175.154 0.946 RESID 21 (E): CA 56.200 56.200 56.309 -0.109 RESID 21 (E): CB 30.300 30.300 28.451 1.849 RESID 21 (E): H 8.860 8.860 8.550 0.310 RESID 22 (A): N 126.000 126.000 124.412 1.588 RESID 22 (A): HA 4.270 4.270 4.444 -0.174 RESID 22 (A): C 177.700 177.700 176.769 0.931 RESID 22 (A): CA 52.600 52.600 52.428 0.172 RESID 22 (A): CB 19.100 19.100 17.498 1.602 RESID 22 (A): H 8.550 8.550 8.597 -0.047 RESID 23 (A): N 123.600 123.600 126.165 -2.565 RESID 23 (A): HA 4.310 4.310 4.343 -0.033 RESID 23 (A): C 177.900 177.900 177.248 0.652 RESID 23 (A): CA 52.600 52.600 52.311 0.289 RESID 23 (A): CB 19.100 19.100 19.618 -0.518 RESID 23 (A): H 8.400 8.400 8.045 0.355 RESID 24 (S): N 115.100 115.100 115.018 0.082 RESID 24 (S): HA 4.440 4.440 4.281 0.159 RESID 24 (S): C 174.500 174.500 174.877 -0.377 RESID 24 (S): CA 58.200 58.200 58.271 -0.071 RESID 24 (S): CB 63.800 63.800 62.855 0.945 RESID 24 (S): H 8.300 8.300 8.363 -0.063 RESID 25 (L): N 124.200 124.200 121.714 2.486 RESID 25 (L): HA 4.430 4.430 4.295 0.135 RESID 25 (L): C 177.300 177.300 177.589 -0.289 RESID 25 (L): CA 55.100 55.100 55.800 -0.700 RESID 25 (L): CB 42.400 42.400 42.115 0.285 RESID 25 (L): H 8.320 8.320 8.096 0.224 RESID 26 (S): N 118.100 118.100 113.594 4.506 RESID 26 (S): HA 4.780 4.780 4.817 -0.037 RESID 26 (S): C 172.500 172.500 172.286 0.214 RESID 26 (S): CA 56.400 56.400 56.268 0.132 RESID 26 (S): CB 63.300 63.300 64.418 -1.118 RESID 26 (S): H 8.330 8.330 7.802 0.528 RESID 27 (P): HA 4.470 4.470 4.601 -0.131 RESID 27 (P): C 176.600 176.600 175.994 0.606 RESID 27 (P): CA 63.000 63.000 62.740 0.259 RESID 27 (P): CB 32.400 32.400 30.984 1.416 RESID 28 (K): N 122.600 122.600 126.241 -3.641 RESID 28 (K): HA 4.220 4.220 4.297 -0.077 RESID 28 (K): C 175.600 175.600 175.452 0.148 RESID 28 (K): CA 56.500 56.500 56.615 -0.115 RESID 28 (K): CB 33.100 33.100 32.525 0.575 RESID 28 (K): H 8.410 8.410 8.128 0.282 RESID 29 (K): N 123.700 123.700 120.315 3.385 RESID 29 (K): HA 4.320 4.320 4.673 -0.353 RESID 29 (K): C 175.800 175.800 175.168 0.632 RESID 29 (K): CA 55.300 55.300 54.857 0.443 RESID 29 (K): CB 33.900 33.900 34.035 -0.135 RESID 29 (K): H 8.290 8.290 7.898 0.392 RESID 30 (V): N 122.800 122.800 121.536 1.264 RESID 30 (V): HA 3.830 3.830 3.856 -0.026 RESID 30 (V): C 174.400 174.400 174.683 -0.283 RESID 30 (V): CA 62.200 62.200 60.778 1.423 RESID 30 (V): CB 33.400 33.400 33.324 0.076 RESID 30 (V): H 8.010 8.010 8.237 -0.227 RESID 31 (D): N 126.200 126.200 125.596 0.604 RESID 31 (D): HA 4.820 4.820 4.518 0.302 RESID 31 (D): C 176.800 176.800 175.878 0.922 RESID 31 (D): CA 52.200 52.200 55.041 -2.841 RESID 31 (D): CB 41.000 41.000 39.899 1.101 RESID 31 (D): H 8.580 8.580 8.621 -0.041 RESID 32 (C): N 121.600 121.600 125.180 -3.580 RESID 32 (C): HA 5.050 5.050 4.576 0.474 RESID 32 (C): C 176.800 176.800 176.026 0.774 RESID 32 (C): CA 53.400 53.400 58.978 -5.578 RESID 32 (C): CB 33.400 33.400 27.351 6.049 RESID 32 (C): H 9.070 9.070 8.221 0.849 RESID 33 (S): N 118.000 118.000 117.638 0.362 RESID 33 (S): HA 4.030 4.030 4.070 -0.040 RESID 33 (S): C 177.100 177.100 176.069 1.031 RESID 33 (S): CA 62.400 62.400 62.266 0.134 RESID 33 (S): CB 62.600 62.600 63.023 -0.423 RESID 33 (S): H 8.760 8.760 8.070 0.690 RESID 34 (I): N 117.700 117.700 115.656 2.044 RESID 34 (I): HA 3.990 3.990 3.772 0.218 RESID 34 (I): C 176.600 176.600 176.511 0.089 RESID 34 (I): CA 63.500 63.500 63.796 -0.296 RESID 34 (I): CB 37.400 37.400 37.614 -0.214 RESID 34 (I): H 7.200 7.200 8.090 -0.890 RESID 35 (Y): N 118.000 118.000 119.316 -1.316 RESID 35 (Y): HA 4.610 4.610 4.706 -0.096 RESID 35 (Y): C 176.300 176.300 177.895 -1.595 RESID 35 (Y): CA 58.800 58.800 60.844 -2.044 RESID 35 (Y): CB 37.600 37.600 38.928 -1.327 RESID 35 (Y): H 7.470 7.470 7.707 -0.237 RESID 36 (K): N 119.200 119.200 119.514 -0.314 RESID 36 (K): HA 4.230 4.230 4.151 0.079 RESID 36 (K): C 176.300 176.300 177.199 -0.899 RESID 36 (K): CA 58.700 58.700 58.636 0.064 RESID 36 (K): CB 32.300 32.300 31.994 0.306 RESID 36 (K): H 7.590 7.590 8.230 -0.640 RESID 37 (K): N 115.100 115.100 117.261 -2.161 RESID 37 (K): HA 4.150 4.150 3.995 0.155 RESID 37 (K): C 175.500 175.500 176.416 -0.916 RESID 37 (K): CA 56.700 56.700 57.330 -0.630 RESID 37 (K): CB 31.700 31.700 32.661 -0.961 RESID 37 (K): H 7.410 7.410 7.691 -0.281 RESID 38 (Y): N 120.200 120.200 118.729 1.471 RESID 38 (Y): HA 4.810 4.810 4.793 0.017 RESID 38 (Y): C 173.600 173.600 173.689 -0.089 RESID 38 (Y): CA 56.500 56.500 54.971 1.529 RESID 38 (Y): CB 38.200 38.200 37.918 0.282 RESID 38 (Y): H 7.390 7.390 7.656 -0.266 RESID 39 (P): HA 4.580 4.580 4.383 0.197 RESID 39 (P): C 179.000 179.000 177.132 1.868 RESID 39 (P): CA 63.100 63.100 63.149 -0.049 RESID 39 (P): CB 31.700 31.700 32.511 -0.811 RESID 40 (V): N 123.200 123.200 119.987 3.213 RESID 40 (V): HA 4.020 4.020 3.788 0.232 RESID 40 (V): C 176.400 176.400 177.535 -1.135 RESID 40 (V): CA 64.700 64.700 65.689 -0.989 RESID 40 (V): CB 32.000 32.000 31.539 0.461 RESID 40 (V): H 8.400 8.400 8.519 -0.119 RESID 41 (V): N 110.600 110.600 109.673 0.927 RESID 41 (V): HA 4.210 4.210 4.164 0.046 RESID 41 (V): C 175.600 175.600 175.331 0.269 RESID 41 (V): CA 61.500 61.500 61.870 -0.370 RESID 41 (V): CB 31.800 31.800 31.288 0.512 RESID 41 (V): H 7.140 7.140 7.839 -0.699 RESID 42 (A): N 126.600 126.600 124.333 2.267 RESID 42 (A): HA 4.490 4.490 4.595 -0.105 RESID 42 (A): C 175.700 175.700 175.967 -0.267 RESID 42 (A): CA 51.400 51.400 51.122 0.278 RESID 42 (A): CB 19.100 19.100 19.250 -0.150 RESID 42 (A): H 8.280 8.280 7.240 1.040 RESID 43 (I): N 123.300 123.300 124.099 -0.799 RESID 43 (I): HA 3.840 3.840 4.313 -0.473 RESID 43 (I): C 174.900 174.900 173.642 1.258 RESID 43 (I): CA 59.500 59.500 57.722 1.778 RESID 43 (I): CB 39.000 39.000 40.700 -1.700 RESID 43 (I): H 7.970 7.970 7.954 0.016 RESID 44 (P): HA 4.480 4.480 4.354 0.127 RESID 44 (P): C 175.900 175.900 175.591 0.309 RESID 44 (P): CA 61.800 61.800 62.523 -0.723 RESID 44 (P): CB 30.400 30.400 31.716 -1.316 RESID 45 (C): N 120.500 120.500 122.773 -2.273 RESID 45 (C): HA 5.390 5.390 4.646 0.744 RESID 45 (C): CA 49.900 49.900 56.509 -6.609 RESID 45 (C): CB 35.400 35.400 27.979 7.421 RESID 45 (C): H 8.290 8.290 8.340 -0.050 RESID 46 (P): HA 4.650 4.650 4.635 0.016 RESID 46 (P): C 177.000 177.000 176.726 0.274 RESID 46 (P): CA 62.400 62.400 62.678 -0.278 RESID 46 (P): CB 32.900 32.900 32.565 0.335 RESID 47 (I): N 116.600 116.600 112.965 3.635 RESID 47 (I): HA 4.360 4.360 4.333 0.027 RESID 47 (I): C 176.200 176.200 176.002 0.198 RESID 47 (I): CA 61.300 61.300 61.682 -0.382 RESID 47 (I): CB 38.000 38.000 37.783 0.217 RESID 47 (I): H 8.590 8.590 8.194 0.396 RESID 48 (T): N 114.700 114.700 118.183 -3.483 RESID 48 (T): HA 3.890 3.890 4.295 -0.405 RESID 48 (T): C 173.200 173.200 173.252 -0.052 RESID 48 (T): CA 62.600 62.600 62.372 0.228 RESID 48 (T): CB 70.000 70.000 69.329 0.671 RESID 48 (T): H 7.130 7.130 7.520 -0.390 RESID 49 (Y): N 129.100 129.100 128.802 0.298 RESID 49 (Y): HA 4.960 4.960 4.698 0.262 RESID 49 (Y): C 173.900 173.900 174.543 -0.643 RESID 49 (Y): CA 57.600 57.600 57.946 -0.346 RESID 49 (Y): CB 38.000 38.000 39.345 -1.345 RESID 49 (Y): H 9.020 9.020 8.660 0.360 RESID 50 (L): N 131.700 131.700 130.229 1.471 RESID 50 (L): HA 4.560 4.560 4.754 -0.194 RESID 50 (L): C 172.200 172.200 174.385 -2.185 RESID 50 (L): CA 52.600 52.600 51.395 1.206 RESID 50 (L): CB 42.900 42.900 44.143 -1.243 RESID 50 (L): H 8.600 8.600 8.640 -0.040 RESID 51 (P): HA 4.440 4.440 4.575 -0.135 RESID 51 (P): C 176.800 176.800 176.125 0.675 RESID 51 (P): CA 62.700 62.700 62.599 0.101 RESID 51 (P): CB 32.900 32.900 31.174 1.726 RESID 52 (V): N 110.700 110.700 118.027 -7.327 RESID 52 (V): HA 4.720 4.720 4.628 0.092 RESID 52 (V): C 172.600 172.600 173.697 -1.097 RESID 52 (V): CA 59.600 59.600 59.176 0.424 RESID 52 (V): CB 35.700 35.700 34.829 0.871 RESID 52 (V): H 8.230 8.230 8.441 -0.211 RESID 53 (C): N 122.200 122.200 121.511 0.689 RESID 53 (C): HA 5.090 5.090 5.134 -0.044 RESID 53 (C): C 175.600 175.600 174.494 1.106 RESID 53 (C): CA 54.500 54.500 56.357 -1.857 RESID 53 (C): CB 39.300 39.300 29.161 10.139 RESID 53 (C): H 8.550 8.550 8.299 0.251 RESID 54 (G): N 115.900 115.900 113.352 2.548 RESID 54 (G): C 174.500 174.500 175.254 -0.754 RESID 54 (G): CA 44.700 44.700 43.880 0.820 RESID 54 (G): H 9.060 9.060 8.860 0.200 RESID 55 (S): N 113.400 113.400 117.128 -3.728 RESID 55 (S): HA 3.760 3.760 3.985 -0.225 RESID 55 (S): C 173.300 173.300 174.607 -1.307 RESID 55 (S): CA 60.400 60.400 61.281 -0.880 RESID 55 (S): CB 62.300 62.300 63.003 -0.703 RESID 55 (S): H 9.270 9.270 8.758 0.512 RESID 56 (D): N 121.100 121.100 119.228 1.872 RESID 56 (D): HA 4.340 4.340 4.677 -0.337 RESID 56 (D): C 175.600 175.600 176.004 -0.404 RESID 56 (D): CA 53.100 53.100 53.704 -0.604 RESID 56 (D): CB 39.600 39.600 40.846 -1.246 RESID 56 (D): H 9.150 9.150 7.971 1.179 RESID 57 (Y): N 116.100 116.100 112.807 3.293 RESID 57 (Y): HA 4.010 4.010 4.061 -0.051 RESID 57 (Y): C 174.700 174.700 174.094 0.606 RESID 57 (Y): CA 61.000 61.000 59.314 1.686 RESID 57 (Y): CB 34.300 34.300 35.654 -1.354 RESID 57 (Y): H 8.630 8.630 7.809 0.821 RESID 58 (I): N 120.700 120.700 120.636 0.064 RESID 58 (I): HA 4.010 4.010 4.220 -0.210 RESID 58 (I): C 174.900 174.900 175.592 -0.692 RESID 58 (I): CA 59.300 59.300 59.323 -0.023 RESID 58 (I): CB 37.600 37.600 38.375 -0.775 RESID 58 (I): H 7.480 7.480 7.480 -0.000 RESID 59 (T): N 123.700 123.700 123.053 0.647 RESID 59 (T): HA 4.670 4.670 4.660 0.010 RESID 59 (T): C 174.800 174.800 173.514 1.286 RESID 59 (T): CA 62.700 62.700 62.743 -0.043 RESID 59 (T): CB 68.900 68.900 69.687 -0.787 RESID 59 (T): H 8.090 8.090 8.401 -0.311 RESID 60 (Y): N 129.700 129.700 125.190 4.510 RESID 60 (Y): HA 4.410 4.410 4.648 -0.238 RESID 60 (Y): C 177.200 177.200 176.486 0.714 RESID 60 (Y): CA 58.200 58.200 57.113 1.087 RESID 60 (Y): CB 41.800 41.800 41.179 0.621 RESID 60 (Y): H 9.550 9.550 9.117 0.433 RESID 61 (G): N 107.800 107.800 108.640 -0.840 RESID 61 (G): C 172.800 172.800 172.628 0.172 RESID 61 (G): CA 47.700 47.700 45.684 2.015 RESID 61 (G): H 9.310 9.310 8.933 0.377 RESID 62 (N): N 104.600 104.600 112.991 -8.391 RESID 62 (N): HA 4.950 4.950 5.042 -0.092 RESID 62 (N): C 176.700 176.700 175.498 1.202 RESID 62 (N): CA 52.500 52.500 51.736 0.764 RESID 62 (N): CB 39.900 39.900 39.248 0.652 RESID 62 (N): H 7.380 7.380 7.654 -0.274 RESID 63 (E): N 118.300 118.300 120.295 -1.995 RESID 63 (E): HA 3.890 3.890 3.818 0.072 RESID 63 (E): C 176.100 176.100 177.570 -1.470 RESID 63 (E): CA 59.700 59.700 60.242 -0.542 RESID 63 (E): CB 29.800 29.800 29.344 0.456 RESID 63 (E): H 9.310 9.310 8.724 0.586 RESID 64 (C): N 121.400 121.400 119.733 1.667 RESID 64 (C): HA 3.370 3.370 3.281 0.089 RESID 64 (C): C 177.700 177.700 176.544 1.156 RESID 64 (C): CA 60.100 60.100 62.077 -1.977 RESID 64 (C): CB 35.400 35.400 25.428 9.972 RESID 64 (C): H 8.270 8.270 7.585 0.685 RESID 65 (H): N 121.000 121.000 118.555 2.445 RESID 65 (H): HA 4.380 4.380 4.226 0.154 RESID 65 (H): C 177.800 177.800 177.602 0.198 RESID 65 (H): CA 59.700 59.700 59.465 0.235 RESID 65 (H): CB 29.500 29.500 29.472 0.028 RESID 65 (H): H 8.120 8.120 7.743 0.377 RESID 66 (L): N 122.300 122.300 120.694 1.606 RESID 66 (L): HA 2.850 2.850 2.931 -0.081 RESID 66 (L): C 178.300 178.300 178.347 -0.047 RESID 66 (L): CA 58.500 58.500 57.339 1.161 RESID 66 (L): CB 40.600 40.600 41.299 -0.699 RESID 66 (L): H 7.630 7.630 7.744 -0.114 RESID 67 (C): N 117.500 117.500 118.668 -1.168 RESID 67 (C): HA 4.440 4.440 3.903 0.537 RESID 67 (C): C 176.700 176.700 176.801 -0.101 RESID 67 (C): CA 56.200 56.200 62.350 -6.150 RESID 67 (C): CB 35.100 35.100 25.314 9.787 RESID 67 (C): H 8.960 8.960 8.292 0.668 RESID 68 (T): N 118.000 118.000 117.412 0.588 RESID 68 (T): HA 3.800 3.800 3.925 -0.125 RESID 68 (T): C 175.400 175.400 176.816 -1.416 RESID 68 (T): CA 67.600 67.600 66.630 0.970 RESID 68 (T): CB 68.800 68.800 68.626 0.174 RESID 68 (T): H 8.330 8.330 8.373 -0.043 RESID 69 (E): N 121.300 121.300 120.807 0.493 RESID 69 (E): HA 4.260 4.260 4.211 0.049 RESID 69 (E): C 180.000 180.000 179.011 0.989 RESID 69 (E): CA 58.200 58.200 58.734 -0.534 RESID 69 (E): CB 28.600 28.600 29.029 -0.429 RESID 69 (E): H 7.070 7.070 7.610 -0.540 RESID 70 (S): N 117.100 117.100 116.935 0.165 RESID 70 (S): HA 4.030 4.030 4.347 -0.317 RESID 70 (S): C 177.800 177.800 176.697 1.103 RESID 70 (S): CA 62.400 62.400 61.627 0.773 RESID 70 (S): CB 64.900 64.900 62.961 1.939 RESID 70 (S): H 9.040 9.040 8.184 0.856 RESID 71 (L): N 119.100 119.100 120.743 -1.643 RESID 71 (L): HA 4.200 4.200 4.076 0.124 RESID 71 (L): C 181.400 181.400 178.987 2.413 RESID 71 (L): CA 57.900 57.900 57.846 0.054 RESID 71 (L): CB 41.300 41.300 41.608 -0.308 RESID 71 (L): H 8.540 8.540 8.296 0.244 RESID 72 (K): N 121.700 121.700 119.628 2.072 RESID 72 (K): HA 4.040 4.040 4.093 -0.053 RESID 72 (K): C 177.600 177.600 178.200 -0.600 RESID 72 (K): CA 59.800 59.800 58.944 0.855 RESID 72 (K): CB 33.100 33.100 32.847 0.253 RESID 72 (K): H 8.380 8.380 7.712 0.668 RESID 73 (S): N 111.300 111.300 111.304 -0.004 RESID 73 (S): HA 4.600 4.600 4.452 0.148 RESID 73 (S): C 175.300 175.300 174.773 0.527 RESID 73 (S): CA 58.300 58.300 59.235 -0.935 RESID 73 (S): CB 64.700 64.700 64.374 0.326 RESID 73 (S): H 8.150 8.150 8.013 0.137 RESID 74 (N): N 120.000 120.000 119.094 0.906 RESID 74 (N): HA 4.510 4.510 4.459 0.051 RESID 74 (N): C 175.600 175.600 175.651 -0.051 RESID 74 (N): CA 54.500 54.500 54.471 0.029 RESID 74 (N): CB 37.100 37.100 36.351 0.749 RESID 74 (N): H 8.070 8.070 7.864 0.206 RESID 75 (G): N 103.900 103.900 106.246 -2.346 RESID 75 (G): C 174.700 174.700 174.421 0.279 RESID 75 (G): CA 45.000 45.000 45.149 -0.149 RESID 75 (G): H 8.970 8.970 8.722 0.248 RESID 76 (R): N 122.200 122.200 120.321 1.879 RESID 76 (R): HA 4.040 4.040 4.141 -0.101 RESID 76 (R): C 177.200 177.200 176.118 1.082 RESID 76 (R): CA 59.200 59.200 58.307 0.893 RESID 76 (R): CB 30.400 30.400 30.550 -0.150 RESID 76 (R): H 7.600 7.600 7.905 -0.305 RESID 77 (V): N 117.000 117.000 120.036 -3.036 RESID 77 (V): HA 3.710 3.710 4.292 -0.582 RESID 77 (V): C 174.500 174.500 173.796 0.704 RESID 77 (V): CA 63.200 63.200 60.089 3.111 RESID 77 (V): CB 32.800 32.800 31.921 0.879 RESID 77 (V): H 7.340 7.340 7.460 -0.120 RESID 78 (Q): N 125.000 125.000 128.153 -3.153 RESID 78 (Q): HA 4.480 4.480 4.689 -0.209 RESID 78 (Q): C 174.900 174.900 174.737 0.163 RESID 78 (Q): CA 52.800 52.800 53.121 -0.321 RESID 78 (Q): CB 32.600 32.600 32.138 0.462 RESID 78 (Q): H 8.510 8.510 8.116 0.394 RESID 79 (F): N 121.400 121.400 120.628 0.772 RESID 79 (F): HA 3.950 3.950 4.323 -0.373 RESID 79 (F): C 173.900 173.900 174.704 -0.804 RESID 79 (F): CA 60.300 60.300 59.970 0.330 RESID 79 (F): CB 39.900 39.900 39.351 0.549 RESID 79 (F): H 9.050 9.050 8.620 0.430 RESID 80 (L): N 128.900 128.900 127.972 0.928 RESID 80 (L): HA 4.520 4.520 4.216 0.304 RESID 80 (L): C 175.700 175.700 174.603 1.097 RESID 80 (L): CA 56.000 56.000 54.657 1.343 RESID 80 (L): CB 44.400 44.400 43.806 0.594 RESID 80 (L): H 8.270 8.270 8.617 -0.347 RESID 81 (H): N 107.500 107.500 109.187 -1.687 RESID 81 (H): HA 4.370 4.370 4.490 -0.120 RESID 81 (H): C 172.000 172.000 172.044 -0.044 RESID 81 (H): CA 55.100 55.100 54.065 1.036 RESID 81 (H): CB 29.700 29.700 31.218 -1.518 RESID 81 (H): H 6.860 6.860 6.943 -0.083 RESID 82 (D): N 120.900 120.900 119.720 1.180 RESID 82 (D): HA 4.900 4.900 4.471 0.429 RESID 82 (D): C 178.500 178.500 176.916 1.584 RESID 82 (D): CA 55.600 55.600 54.731 0.869 RESID 82 (D): CB 42.400 42.400 41.970 0.430 RESID 82 (D): H 9.330 9.330 8.501 0.829 RESID 83 (G): N 114.500 114.500 113.583 0.917 RESID 83 (G): C 170.400 170.400 173.616 -3.216 RESID 83 (G): CA 44.900 44.900 44.373 0.527 RESID 83 (G): H 8.330 8.330 8.455 -0.125 RESID 84 (S): N 107.400 107.400 116.220 -8.820 RESID 84 (S): HA 4.140 4.140 4.366 -0.226 RESID 84 (S): C 176.400 176.400 175.445 0.955 RESID 84 (S): CA 58.300 58.300 58.867 -0.567 RESID 84 (S): CB 63.900 63.900 64.076 -0.176 RESID 84 (S): H 7.870 7.870 8.163 -0.293 N HA C CA CB H RESID 22 (A): 1.588 -0.174 0.931 0.172 1.602 -0.047 RESID 23 (A): -2.565 -0.033 0.652 0.289 -0.518 0.355 RESID 24 (S): 0.082 0.159 -0.377 -0.071 0.945 -0.063 RESID 25 (L): 2.486 0.135 -0.289 -0.700 0.285 0.224 RESID 26 (S): 4.506 -0.037 0.214 0.132 -1.118 0.528 RESID 27 (P): ----- -0.131 0.606 0.259 1.416 ----- RESID 28 (K): -3.641 -0.077 0.148 -0.115 0.575 0.282 RESID 29 (K): 3.385 -0.353 0.632 0.443 -0.135 0.392 RESID 30 (V): 1.264 -0.026 -0.283 1.423 0.076 -0.227 RESID 31 (D): 0.604 0.302 0.922 -2.841 1.101 -0.041 RESID 32 (C): -3.580 0.474 0.774 -5.578 6.049 0.849 RESID 33 (S): 0.362 -0.040 1.031 0.134 -0.423 0.690 RESID 34 (I): 2.044 0.218 0.089 -0.296 -0.214 -0.890 RESID 35 (Y): -1.316 -0.096 -1.595 -2.044 -1.327 -0.237 RESID 36 (K): -0.314 0.079 -0.899 0.064 0.306 -0.640 RESID 37 (K): -2.161 0.155 -0.916 -0.630 -0.961 -0.281 RESID 38 (Y): 1.471 0.017 -0.089 1.529 0.282 -0.266 RESID 39 (P): ----- 0.197 1.868 -0.049 -0.811 ----- RESID 40 (V): 3.213 0.232 -1.135 -0.989 0.461 -0.119 RESID 41 (V): 0.927 0.046 0.269 -0.370 0.512 -0.699 RESID 42 (A): 2.267 -0.105 -0.267 0.278 -0.150 1.040 RESID 43 (I): -0.799 -0.473 1.258 1.778 -1.700 0.016 RESID 44 (P): ----- 0.127 0.309 -0.723 -1.316 ----- RESID 45 (C): -2.273 0.744 ----- -6.609 7.421 -0.050 RESID 46 (P): ----- 0.016 0.274 -0.278 0.335 ----- RESID 47 (I): 3.635 0.027 0.198 -0.382 0.217 0.396 RESID 48 (T): -3.483 -0.405 -0.052 0.228 0.671 -0.390 RESID 49 (Y): 0.298 0.262 -0.643 -0.346 -1.345 0.360 RESID 50 (L): 1.471 -0.194 -2.185 1.206 -1.243 -0.040 RESID 51 (P): ----- -0.135 0.675 0.101 1.726 ----- RESID 52 (V): -7.327 0.092 -1.097 0.424 0.871 -0.211 RESID 53 (C): 0.689 -0.044 1.106 -1.857 10.139 0.251 RESID 54 (G): 2.548 ----- -0.754 0.820 ----- 0.200 RESID 55 (S): -3.728 -0.225 -1.307 -0.880 -0.703 0.512 RESID 56 (D): 1.872 -0.337 -0.404 -0.604 -1.246 1.179 RESID 57 (Y): 3.293 -0.051 0.606 1.686 -1.354 0.821 RESID 58 (I): 0.064 -0.210 -0.692 -0.023 -0.775 -0.000 RESID 59 (T): 0.647 0.010 1.286 -0.043 -0.787 -0.311 RESID 60 (Y): 4.510 -0.238 0.714 1.087 0.621 0.433 RESID 61 (G): -0.840 ----- 0.172 2.015 ----- 0.377 RESID 62 (N): -8.391 -0.092 1.202 0.764 0.652 -0.274 RESID 63 (E): -1.995 0.072 -1.470 -0.542 0.456 0.586 RESID 64 (C): 1.667 0.089 1.156 -1.977 9.972 0.685 RESID 65 (H): 2.445 0.154 0.198 0.235 0.028 0.377 RESID 66 (L): 1.606 -0.081 -0.047 1.161 -0.699 -0.114 RESID 67 (C): -1.168 0.537 -0.101 -6.150 9.787 0.668 RESID 68 (T): 0.588 -0.125 -1.416 0.970 0.174 -0.043 RESID 69 (E): 0.493 0.049 0.989 -0.534 -0.429 -0.540 RESID 70 (S): 0.165 -0.317 1.103 0.773 1.939 0.856 RESID 71 (L): -1.643 0.124 2.413 0.054 -0.308 0.244 RESID 72 (K): 2.072 -0.053 -0.600 0.855 0.253 0.668 RESID 73 (S): -0.004 0.148 0.527 -0.935 0.326 0.137 RESID 74 (N): 0.906 0.051 -0.051 0.029 0.749 0.206 RESID 75 (G): -2.346 ----- 0.279 -0.149 ----- 0.248 RESID 76 (R): 1.879 -0.101 1.082 0.893 -0.150 -0.305 RESID 77 (V): -3.036 -0.582 0.704 3.111 0.879 -0.120 RESID 78 (Q): -3.153 -0.209 0.163 -0.321 0.462 0.394 RESID 79 (F): 0.772 -0.373 -0.804 0.330 0.549 0.430 RESID 80 (L): 0.928 0.304 1.097 1.343 0.594 -0.347 RESID 81 (H): -1.687 -0.120 -0.044 1.036 -1.518 -0.083 RESID 82 (D): 1.180 0.429 1.584 0.869 0.430 0.829 RESID 83 (G): 0.917 ----- -3.216 0.527 ----- -0.125 RESID 84 (S): -8.820 -0.226 0.955 -0.567 -0.176 -0.293 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 59 Average Difference: 0.130 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 68 Average Difference: -0.011 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 63 Average Difference: -0.133 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 64 Average Difference: 0.152 +/- 1.662 ppm DATA CS_STAT_INFO CB RMS: 2.689 ppm Count: 60 Average Difference: -0.755 +/- 2.603 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 59 Average Difference: -0.149 +/- 0.447 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 122.726 -0.926 RESID 21 (E): HA 4.390 4.390 4.721 -0.331 RESID 21 (E): C 176.100 176.100 175.707 0.393 RESID 21 (E): CA 56.200 56.200 56.667 -0.467 RESID 21 (E): CB 30.300 30.300 29.982 0.318 RESID 21 (E): H 8.860 8.860 8.510 0.350 RESID 22 (A): N 126.000 126.000 126.054 -0.054 RESID 22 (A): HA 4.270 4.270 4.051 0.219 RESID 22 (A): C 177.700 177.700 176.965 0.735 RESID 22 (A): CA 52.600 52.600 52.256 0.344 RESID 22 (A): CB 19.100 19.100 18.588 0.512 RESID 22 (A): H 8.550 8.550 8.113 0.437 RESID 23 (A): N 123.600 123.600 117.819 5.781 RESID 23 (A): HA 4.310 4.310 4.178 0.132 RESID 23 (A): C 177.900 177.900 176.890 1.010 RESID 23 (A): CA 52.600 52.600 52.922 -0.322 RESID 23 (A): CB 19.100 19.100 18.113 0.987 RESID 23 (A): H 8.400 8.400 8.199 0.201 RESID 24 (S): N 115.100 115.100 115.430 -0.330 RESID 24 (S): HA 4.440 4.440 4.428 0.012 RESID 24 (S): C 174.500 174.500 173.804 0.696 RESID 24 (S): CA 58.200 58.200 58.870 -0.670 RESID 24 (S): CB 63.800 63.800 62.236 1.564 RESID 24 (S): H 8.300 8.300 8.128 0.172 RESID 25 (L): N 124.200 124.200 126.823 -2.623 RESID 25 (L): HA 4.430 4.430 4.510 -0.080 RESID 25 (L): C 177.300 177.300 176.851 0.449 RESID 25 (L): CA 55.100 55.100 54.617 0.483 RESID 25 (L): CB 42.400 42.400 42.342 0.058 RESID 25 (L): H 8.320 8.320 8.079 0.241 RESID 26 (S): N 118.100 118.100 121.560 -3.460 RESID 26 (S): HA 4.780 4.780 4.780 0.000 RESID 26 (S): C 172.500 172.500 172.861 -0.361 RESID 26 (S): CA 56.400 56.400 55.565 0.835 RESID 26 (S): CB 63.300 63.300 64.241 -0.941 RESID 26 (S): H 8.330 8.330 8.714 -0.384 RESID 27 (P): HA 4.470 4.470 4.408 0.062 RESID 27 (P): C 176.600 176.600 175.850 0.750 RESID 27 (P): CA 63.000 63.000 63.033 -0.033 RESID 27 (P): CB 32.400 32.400 31.428 0.972 RESID 28 (K): N 122.600 122.600 126.634 -4.034 RESID 28 (K): HA 4.220 4.220 4.428 -0.208 RESID 28 (K): C 175.600 175.600 175.263 0.337 RESID 28 (K): CA 56.500 56.500 55.743 0.757 RESID 28 (K): CB 33.100 33.100 33.045 0.055 RESID 28 (K): H 8.410 8.410 8.225 0.185 RESID 29 (K): N 123.700 123.700 122.234 1.466 RESID 29 (K): HA 4.320 4.320 4.277 0.043 RESID 29 (K): C 175.800 175.800 174.681 1.119 RESID 29 (K): CA 55.300 55.300 54.496 0.804 RESID 29 (K): CB 33.900 33.900 35.499 -1.599 RESID 29 (K): H 8.290 8.290 8.104 0.186 RESID 30 (V): N 122.800 122.800 118.645 4.155 RESID 30 (V): HA 3.830 3.830 4.093 -0.263 RESID 30 (V): C 174.400 174.400 175.746 -1.346 RESID 30 (V): CA 62.200 62.200 61.347 0.853 RESID 30 (V): CB 33.400 33.400 32.541 0.859 RESID 30 (V): H 8.010 8.010 8.240 -0.230 RESID 31 (D): N 126.200 126.200 122.707 3.493 RESID 31 (D): HA 4.820 4.820 4.622 0.198 RESID 31 (D): C 176.800 176.800 175.345 1.455 RESID 31 (D): CA 52.200 52.200 54.020 -1.820 RESID 31 (D): CB 41.000 41.000 40.413 0.588 RESID 31 (D): H 8.580 8.580 8.489 0.091 RESID 32 (C): N 121.600 121.600 124.328 -2.728 RESID 32 (C): HA 5.050 5.050 4.683 0.367 RESID 32 (C): C 176.800 176.800 175.907 0.893 RESID 32 (C): CA 53.400 53.400 58.562 -5.162 RESID 32 (C): CB 33.400 33.400 28.015 5.385 RESID 32 (C): H 9.070 9.070 8.550 0.520 RESID 33 (S): N 118.000 118.000 117.312 0.688 RESID 33 (S): HA 4.030 4.030 4.042 -0.012 RESID 33 (S): C 177.100 177.100 176.125 0.975 RESID 33 (S): CA 62.400 62.400 61.766 0.634 RESID 33 (S): CB 62.600 62.600 63.119 -0.519 RESID 33 (S): H 8.760 8.760 8.095 0.665 RESID 34 (I): N 117.700 117.700 116.831 0.869 RESID 34 (I): HA 3.990 3.990 3.635 0.355 RESID 34 (I): C 176.600 176.600 176.874 -0.274 RESID 34 (I): CA 63.500 63.500 64.007 -0.507 RESID 34 (I): CB 37.400 37.400 37.416 -0.016 RESID 34 (I): H 7.200 7.200 8.560 -1.360 RESID 35 (Y): N 118.000 118.000 118.637 -0.637 RESID 35 (Y): HA 4.610 4.610 4.635 -0.025 RESID 35 (Y): C 176.300 176.300 177.871 -1.571 RESID 35 (Y): CA 58.800 58.800 59.889 -1.089 RESID 35 (Y): CB 37.600 37.600 38.056 -0.456 RESID 35 (Y): H 7.470 7.470 7.331 0.139 RESID 36 (K): N 119.200 119.200 118.649 0.551 RESID 36 (K): HA 4.230 4.230 4.170 0.060 RESID 36 (K): C 176.300 176.300 176.871 -0.571 RESID 36 (K): CA 58.700 58.700 58.292 0.408 RESID 36 (K): CB 32.300 32.300 32.088 0.212 RESID 36 (K): H 7.590 7.590 7.564 0.026 RESID 37 (K): N 115.100 115.100 116.652 -1.552 RESID 37 (K): HA 4.150 4.150 4.150 -0.000 RESID 37 (K): C 175.500 175.500 176.118 -0.618 RESID 37 (K): CA 56.700 56.700 56.335 0.365 RESID 37 (K): CB 31.700 31.700 32.079 -0.379 RESID 37 (K): H 7.410 7.410 7.160 0.250 RESID 38 (Y): N 120.200 120.200 119.698 0.502 RESID 38 (Y): HA 4.810 4.810 4.778 0.032 RESID 38 (Y): C 173.600 173.600 173.495 0.105 RESID 38 (Y): CA 56.500 56.500 54.551 1.949 RESID 38 (Y): CB 38.200 38.200 38.388 -0.188 RESID 38 (Y): H 7.390 7.390 7.503 -0.113 RESID 39 (P): HA 4.580 4.580 4.436 0.144 RESID 39 (P): C 179.000 179.000 177.892 1.108 RESID 39 (P): CA 63.100 63.100 62.994 0.106 RESID 39 (P): CB 31.700 31.700 32.666 -0.966 RESID 40 (V): N 123.200 123.200 122.476 0.724 RESID 40 (V): HA 4.020 4.020 3.725 0.295 RESID 40 (V): C 176.400 176.400 177.323 -0.923 RESID 40 (V): CA 64.700 64.700 65.495 -0.795 RESID 40 (V): CB 32.000 32.000 31.346 0.654 RESID 40 (V): H 8.400 8.400 8.546 -0.146 RESID 41 (V): N 110.600 110.600 110.942 -0.342 RESID 41 (V): HA 4.210 4.210 4.074 0.136 RESID 41 (V): C 175.600 175.600 175.639 -0.039 RESID 41 (V): CA 61.500 61.500 62.869 -1.369 RESID 41 (V): CB 31.800 31.800 31.705 0.095 RESID 41 (V): H 7.140 7.140 7.638 -0.498 RESID 42 (A): N 126.600 126.600 124.154 2.446 RESID 42 (A): HA 4.490 4.490 4.616 -0.126 RESID 42 (A): C 175.700 175.700 175.885 -0.185 RESID 42 (A): CA 51.400 51.400 51.142 0.259 RESID 42 (A): CB 19.100 19.100 19.465 -0.365 RESID 42 (A): H 8.280 8.280 7.609 0.671 RESID 43 (I): N 123.300 123.300 124.491 -1.191 RESID 43 (I): HA 3.840 3.840 4.306 -0.466 RESID 43 (I): C 174.900 174.900 173.522 1.378 RESID 43 (I): CA 59.500 59.500 57.897 1.603 RESID 43 (I): CB 39.000 39.000 39.874 -0.874 RESID 43 (I): H 7.970 7.970 8.060 -0.090 RESID 44 (P): HA 4.480 4.480 4.347 0.133 RESID 44 (P): C 175.900 175.900 175.624 0.276 RESID 44 (P): CA 61.800 61.800 62.526 -0.726 RESID 44 (P): CB 30.400 30.400 31.707 -1.307 RESID 45 (C): N 120.500 120.500 121.906 -1.406 RESID 45 (C): HA 5.390 5.390 4.600 0.790 RESID 45 (C): CA 49.900 49.900 56.276 -6.376 RESID 45 (C): CB 35.400 35.400 27.890 7.510 RESID 45 (C): H 8.290 8.290 8.203 0.087 RESID 46 (P): HA 4.650 4.650 4.591 0.059 RESID 46 (P): C 177.000 177.000 176.253 0.747 RESID 46 (P): CA 62.400 62.400 62.706 -0.306 RESID 46 (P): CB 32.900 32.900 32.399 0.501 RESID 47 (I): N 116.600 116.600 113.604 2.996 RESID 47 (I): HA 4.360 4.360 4.278 0.082 RESID 47 (I): C 176.200 176.200 175.622 0.578 RESID 47 (I): CA 61.300 61.300 61.618 -0.319 RESID 47 (I): CB 38.000 38.000 37.699 0.301 RESID 47 (I): H 8.590 8.590 8.161 0.429 RESID 48 (T): N 114.700 114.700 117.990 -3.290 RESID 48 (T): HA 3.890 3.890 4.381 -0.491 RESID 48 (T): C 173.200 173.200 173.354 -0.154 RESID 48 (T): CA 62.600 62.600 62.340 0.260 RESID 48 (T): CB 70.000 70.000 69.245 0.755 RESID 48 (T): H 7.130 7.130 7.567 -0.437 RESID 49 (Y): N 129.100 129.100 128.678 0.422 RESID 49 (Y): HA 4.960 4.960 4.777 0.183 RESID 49 (Y): C 173.900 173.900 174.750 -0.850 RESID 49 (Y): CA 57.600 57.600 57.749 -0.149 RESID 49 (Y): CB 38.000 38.000 38.860 -0.860 RESID 49 (Y): H 9.020 9.020 8.688 0.332 RESID 50 (L): N 131.700 131.700 130.487 1.213 RESID 50 (L): HA 4.560 4.560 4.821 -0.261 RESID 50 (L): C 172.200 172.200 174.514 -2.314 RESID 50 (L): CA 52.600 52.600 51.506 1.094 RESID 50 (L): CB 42.900 42.900 43.447 -0.547 RESID 50 (L): H 8.600 8.600 8.646 -0.046 RESID 51 (P): HA 4.440 4.440 4.697 -0.257 RESID 51 (P): C 176.800 176.800 176.409 0.391 RESID 51 (P): CA 62.700 62.700 62.439 0.261 RESID 51 (P): CB 32.900 32.900 31.264 1.637 RESID 52 (V): N 110.700 110.700 118.682 -7.982 RESID 52 (V): HA 4.720 4.720 4.593 0.127 RESID 52 (V): C 172.600 172.600 173.943 -1.343 RESID 52 (V): CA 59.600 59.600 59.693 -0.093 RESID 52 (V): CB 35.700 35.700 35.179 0.521 RESID 52 (V): H 8.230 8.230 8.249 -0.019 RESID 53 (C): N 122.200 122.200 121.770 0.430 RESID 53 (C): HA 5.090 5.090 5.204 -0.114 RESID 53 (C): C 175.600 175.600 174.794 0.806 RESID 53 (C): CA 54.500 54.500 56.074 -1.574 RESID 53 (C): CB 39.300 39.300 28.702 10.598 RESID 53 (C): H 8.550 8.550 8.274 0.276 RESID 54 (G): N 115.900 115.900 113.493 2.407 RESID 54 (G): C 174.500 174.500 175.047 -0.547 RESID 54 (G): CA 44.700 44.700 44.005 0.695 RESID 54 (G): H 9.060 9.060 9.150 -0.090 RESID 55 (S): N 113.400 113.400 116.306 -2.906 RESID 55 (S): HA 3.760 3.760 3.967 -0.207 RESID 55 (S): C 173.300 173.300 175.050 -1.750 RESID 55 (S): CA 60.400 60.400 61.223 -0.823 RESID 55 (S): CB 62.300 62.300 63.224 -0.924 RESID 55 (S): H 9.270 9.270 8.734 0.536 RESID 56 (D): N 121.100 121.100 120.402 0.698 RESID 56 (D): HA 4.340 4.340 4.667 -0.327 RESID 56 (D): C 175.600 175.600 175.764 -0.164 RESID 56 (D): CA 53.100 53.100 53.957 -0.857 RESID 56 (D): CB 39.600 39.600 40.819 -1.218 RESID 56 (D): H 9.150 9.150 8.194 0.956 RESID 57 (Y): N 116.100 116.100 114.520 1.580 RESID 57 (Y): HA 4.010 4.010 4.206 -0.196 RESID 57 (Y): C 174.700 174.700 174.320 0.380 RESID 57 (Y): CA 61.000 61.000 58.904 2.096 RESID 57 (Y): CB 34.300 34.300 35.503 -1.203 RESID 57 (Y): H 8.630 8.630 7.683 0.947 RESID 58 (I): N 120.700 120.700 120.654 0.046 RESID 58 (I): HA 4.010 4.010 4.322 -0.312 RESID 58 (I): C 174.900 174.900 175.529 -0.629 RESID 58 (I): CA 59.300 59.300 59.076 0.224 RESID 58 (I): CB 37.600 37.600 39.662 -2.062 RESID 58 (I): H 7.480 7.480 7.429 0.051 RESID 59 (T): N 123.700 123.700 123.050 0.650 RESID 59 (T): HA 4.670 4.670 4.807 -0.137 RESID 59 (T): C 174.800 174.800 173.522 1.278 RESID 59 (T): CA 62.700 62.700 62.585 0.115 RESID 59 (T): CB 68.900 68.900 69.708 -0.808 RESID 59 (T): H 8.090 8.090 8.383 -0.293 RESID 60 (Y): N 129.700 129.700 125.316 4.384 RESID 60 (Y): HA 4.410 4.410 4.694 -0.284 RESID 60 (Y): C 177.200 177.200 176.594 0.606 RESID 60 (Y): CA 58.200 58.200 57.060 1.140 RESID 60 (Y): CB 41.800 41.800 41.358 0.442 RESID 60 (Y): H 9.550 9.550 9.158 0.392 RESID 61 (G): N 107.800 107.800 108.348 -0.548 RESID 61 (G): C 172.800 172.800 172.601 0.199 RESID 61 (G): CA 47.700 47.700 45.653 2.047 RESID 61 (G): H 9.310 9.310 9.033 0.277 RESID 62 (N): N 104.600 104.600 112.971 -8.371 RESID 62 (N): HA 4.950 4.950 5.132 -0.182 RESID 62 (N): C 176.700 176.700 175.115 1.585 RESID 62 (N): CA 52.500 52.500 51.867 0.633 RESID 62 (N): CB 39.900 39.900 39.829 0.071 RESID 62 (N): H 7.380 7.380 7.722 -0.342 RESID 63 (E): N 118.300 118.300 119.598 -1.298 RESID 63 (E): HA 3.890 3.890 4.061 -0.171 RESID 63 (E): C 176.100 176.100 177.483 -1.383 RESID 63 (E): CA 59.700 59.700 59.360 0.340 RESID 63 (E): CB 29.800 29.800 28.666 1.134 RESID 63 (E): H 9.310 9.310 8.749 0.561 RESID 64 (C): N 121.400 121.400 121.444 -0.044 RESID 64 (C): HA 3.370 3.370 2.856 0.514 RESID 64 (C): C 177.700 177.700 176.163 1.537 RESID 64 (C): CA 60.100 60.100 61.848 -1.748 RESID 64 (C): CB 35.400 35.400 25.303 10.097 RESID 64 (C): H 8.270 8.270 8.277 -0.007 RESID 65 (H): N 121.000 121.000 118.694 2.306 RESID 65 (H): HA 4.380 4.380 4.289 0.091 RESID 65 (H): C 177.800 177.800 177.779 0.021 RESID 65 (H): CA 59.700 59.700 58.844 0.856 RESID 65 (H): CB 29.500 29.500 29.125 0.375 RESID 65 (H): H 8.120 8.120 8.317 -0.197 RESID 66 (L): N 122.300 122.300 121.222 1.078 RESID 66 (L): HA 2.850 2.850 3.121 -0.271 RESID 66 (L): C 178.300 178.300 178.441 -0.141 RESID 66 (L): CA 58.500 58.500 57.593 0.907 RESID 66 (L): CB 40.600 40.600 41.348 -0.748 RESID 66 (L): H 7.630 7.630 7.803 -0.173 RESID 67 (C): N 117.500 117.500 118.410 -0.910 RESID 67 (C): HA 4.440 4.440 4.030 0.409 RESID 67 (C): C 176.700 176.700 176.950 -0.250 RESID 67 (C): CA 56.200 56.200 61.379 -5.178 RESID 67 (C): CB 35.100 35.100 25.207 9.893 RESID 67 (C): H 8.960 8.960 8.281 0.679 RESID 68 (T): N 118.000 118.000 117.841 0.159 RESID 68 (T): HA 3.800 3.800 3.894 -0.094 RESID 68 (T): C 175.400 175.400 176.561 -1.161 RESID 68 (T): CA 67.600 67.600 67.092 0.508 RESID 68 (T): CB 68.800 68.800 68.504 0.296 RESID 68 (T): H 8.330 8.330 8.313 0.017 RESID 69 (E): N 121.300 121.300 120.932 0.368 RESID 69 (E): HA 4.260 4.260 4.119 0.141 RESID 69 (E): C 180.000 180.000 178.544 1.456 RESID 69 (E): CA 58.200 58.200 58.622 -0.422 RESID 69 (E): CB 28.600 28.600 29.190 -0.590 RESID 69 (E): H 7.070 7.070 7.984 -0.914 RESID 70 (S): N 117.100 117.100 116.696 0.404 RESID 70 (S): HA 4.030 4.030 4.300 -0.270 RESID 70 (S): C 177.800 177.800 176.644 1.156 RESID 70 (S): CA 62.400 62.400 61.935 0.465 RESID 70 (S): CB 64.900 64.900 62.887 2.013 RESID 70 (S): H 9.040 9.040 7.891 1.149 RESID 71 (L): N 119.100 119.100 120.278 -1.178 RESID 71 (L): HA 4.200 4.200 4.027 0.173 RESID 71 (L): C 181.400 181.400 179.324 2.076 RESID 71 (L): CA 57.900 57.900 57.653 0.247 RESID 71 (L): CB 41.300 41.300 41.560 -0.260 RESID 71 (L): H 8.540 8.540 8.542 -0.002 RESID 72 (K): N 121.700 121.700 121.003 0.697 RESID 72 (K): HA 4.040 4.040 4.107 -0.067 RESID 72 (K): C 177.600 177.600 177.856 -0.256 RESID 72 (K): CA 59.800 59.800 58.975 0.825 RESID 72 (K): CB 33.100 33.100 32.691 0.409 RESID 72 (K): H 8.380 8.380 7.681 0.699 RESID 73 (S): N 111.300 111.300 113.487 -2.187 RESID 73 (S): HA 4.600 4.600 4.634 -0.034 RESID 73 (S): C 175.300 175.300 173.196 2.104 RESID 73 (S): CA 58.300 58.300 58.493 -0.193 RESID 73 (S): CB 64.700 64.700 63.077 1.623 RESID 73 (S): H 8.150 8.150 8.201 -0.051 RESID 74 (N): N 120.000 120.000 117.845 2.155 RESID 74 (N): HA 4.510 4.510 4.337 0.173 RESID 74 (N): C 175.600 175.600 175.429 0.171 RESID 74 (N): CA 54.500 54.500 54.222 0.278 RESID 74 (N): CB 37.100 37.100 36.827 0.273 RESID 74 (N): H 8.070 8.070 7.785 0.285 RESID 75 (G): N 103.900 103.900 103.665 0.235 RESID 75 (G): C 174.700 174.700 174.717 -0.017 RESID 75 (G): CA 45.000 45.000 45.032 -0.032 RESID 75 (G): H 8.970 8.970 8.672 0.298 RESID 76 (R): N 122.200 122.200 120.560 1.640 RESID 76 (R): HA 4.040 4.040 4.191 -0.151 RESID 76 (R): C 177.200 177.200 175.397 1.803 RESID 76 (R): CA 59.200 59.200 58.177 1.023 RESID 76 (R): CB 30.400 30.400 30.669 -0.269 RESID 76 (R): H 7.600 7.600 7.741 -0.141 RESID 77 (V): N 117.000 117.000 117.787 -0.787 RESID 77 (V): HA 3.710 3.710 4.945 -1.235 RESID 77 (V): C 174.500 174.500 174.189 0.311 RESID 77 (V): CA 63.200 63.200 59.825 3.376 RESID 77 (V): CB 32.800 32.800 32.506 0.294 RESID 77 (V): H 7.340 7.340 7.851 -0.511 RESID 78 (Q): N 125.000 125.000 127.723 -2.723 RESID 78 (Q): HA 4.480 4.480 4.659 -0.179 RESID 78 (Q): C 174.900 174.900 173.766 1.134 RESID 78 (Q): CA 52.800 52.800 52.827 -0.027 RESID 78 (Q): CB 32.600 32.600 33.227 -0.627 RESID 78 (Q): H 8.510 8.510 8.886 -0.376 RESID 79 (F): N 121.400 121.400 122.098 -0.698 RESID 79 (F): HA 3.950 3.950 4.290 -0.340 RESID 79 (F): C 173.900 173.900 175.075 -1.175 RESID 79 (F): CA 60.300 60.300 59.988 0.312 RESID 79 (F): CB 39.900 39.900 39.019 0.881 RESID 79 (F): H 9.050 9.050 8.816 0.234 RESID 80 (L): N 128.900 128.900 129.337 -0.437 RESID 80 (L): HA 4.520 4.520 4.291 0.229 RESID 80 (L): C 175.700 175.700 174.861 0.839 RESID 80 (L): CA 56.000 56.000 55.453 0.547 RESID 80 (L): CB 44.400 44.400 43.527 0.873 RESID 80 (L): H 8.270 8.270 8.400 -0.130 RESID 81 (H): N 107.500 107.500 109.675 -2.175 RESID 81 (H): HA 4.370 4.370 4.263 0.107 RESID 81 (H): C 172.000 172.000 172.426 -0.426 RESID 81 (H): CA 55.100 55.100 53.592 1.508 RESID 81 (H): CB 29.700 29.700 31.546 -1.846 RESID 81 (H): H 6.860 6.860 6.865 -0.005 RESID 82 (D): N 120.900 120.900 119.914 0.986 RESID 82 (D): HA 4.900 4.900 4.549 0.351 RESID 82 (D): C 178.500 178.500 176.906 1.594 RESID 82 (D): CA 55.600 55.600 54.956 0.644 RESID 82 (D): CB 42.400 42.400 42.017 0.383 RESID 82 (D): H 9.330 9.330 8.485 0.845 RESID 83 (G): N 114.500 114.500 113.564 0.936 RESID 83 (G): C 170.400 170.400 173.733 -3.333 RESID 83 (G): CA 44.900 44.900 44.381 0.519 RESID 83 (G): H 8.330 8.330 8.371 -0.041 RESID 84 (S): N 107.400 107.400 116.372 -8.972 RESID 84 (S): HA 4.140 4.140 4.269 -0.129 RESID 84 (S): C 176.400 176.400 175.386 1.014 RESID 84 (S): CA 58.300 58.300 58.931 -0.631 RESID 84 (S): CB 63.900 63.900 63.902 -0.002 RESID 84 (S): H 7.870 7.870 8.187 -0.317 N HA C CA CB H RESID 22 (A): -0.054 0.219 0.735 0.344 0.512 0.437 RESID 23 (A): 5.781 0.132 1.010 -0.322 0.987 0.201 RESID 24 (S): -0.330 0.012 0.696 -0.670 1.564 0.172 RESID 25 (L): -2.623 -0.080 0.449 0.483 0.058 0.241 RESID 26 (S): -3.460 0.000 -0.361 0.835 -0.941 -0.384 RESID 27 (P): ----- 0.062 0.750 -0.033 0.972 ----- RESID 28 (K): -4.034 -0.208 0.337 0.757 0.055 0.185 RESID 29 (K): 1.466 0.043 1.119 0.804 -1.599 0.186 RESID 30 (V): 4.155 -0.263 -1.346 0.853 0.859 -0.230 RESID 31 (D): 3.493 0.198 1.455 -1.820 0.588 0.091 RESID 32 (C): -2.728 0.367 0.893 -5.162 5.385 0.520 RESID 33 (S): 0.688 -0.012 0.975 0.634 -0.519 0.665 RESID 34 (I): 0.869 0.355 -0.274 -0.507 -0.016 -1.360 RESID 35 (Y): -0.637 -0.025 -1.571 -1.089 -0.456 0.139 RESID 36 (K): 0.551 0.060 -0.571 0.408 0.212 0.026 RESID 37 (K): -1.552 -0.000 -0.618 0.365 -0.379 0.250 RESID 38 (Y): 0.502 0.032 0.105 1.949 -0.188 -0.113 RESID 39 (P): ----- 0.144 1.108 0.106 -0.966 ----- RESID 40 (V): 0.724 0.295 -0.923 -0.795 0.654 -0.146 RESID 41 (V): -0.342 0.136 -0.039 -1.369 0.095 -0.498 RESID 42 (A): 2.446 -0.126 -0.185 0.259 -0.365 0.671 RESID 43 (I): -1.191 -0.466 1.378 1.603 -0.874 -0.090 RESID 44 (P): ----- 0.133 0.276 -0.726 -1.307 ----- RESID 45 (C): -1.406 0.790 ----- -6.376 7.510 0.087 RESID 46 (P): ----- 0.059 0.747 -0.306 0.501 ----- RESID 47 (I): 2.996 0.082 0.578 -0.319 0.301 0.429 RESID 48 (T): -3.290 -0.491 -0.154 0.260 0.755 -0.437 RESID 49 (Y): 0.422 0.183 -0.850 -0.149 -0.860 0.332 RESID 50 (L): 1.213 -0.261 -2.314 1.094 -0.547 -0.046 RESID 51 (P): ----- -0.257 0.391 0.261 1.637 ----- RESID 52 (V): -7.982 0.127 -1.343 -0.093 0.521 -0.019 RESID 53 (C): 0.430 -0.114 0.806 -1.574 10.598 0.276 RESID 54 (G): 2.407 ----- -0.547 0.695 ----- -0.090 RESID 55 (S): -2.906 -0.207 -1.750 -0.823 -0.924 0.536 RESID 56 (D): 0.698 -0.327 -0.164 -0.857 -1.218 0.956 RESID 57 (Y): 1.580 -0.196 0.380 2.096 -1.203 0.947 RESID 58 (I): 0.046 -0.312 -0.629 0.224 -2.062 0.051 RESID 59 (T): 0.650 -0.137 1.278 0.115 -0.808 -0.293 RESID 60 (Y): 4.384 -0.284 0.606 1.140 0.442 0.392 RESID 61 (G): -0.548 ----- 0.199 2.047 ----- 0.277 RESID 62 (N): -8.371 -0.182 1.585 0.633 0.071 -0.342 RESID 63 (E): -1.298 -0.171 -1.383 0.340 1.134 0.561 RESID 64 (C): -0.044 0.514 1.537 -1.748 10.097 -0.007 RESID 65 (H): 2.306 0.091 0.021 0.856 0.375 -0.197 RESID 66 (L): 1.078 -0.271 -0.141 0.907 -0.748 -0.173 RESID 67 (C): -0.910 0.409 -0.250 -5.178 9.893 0.679 RESID 68 (T): 0.159 -0.094 -1.161 0.508 0.296 0.017 RESID 69 (E): 0.368 0.141 1.456 -0.422 -0.590 -0.914 RESID 70 (S): 0.404 -0.270 1.156 0.465 2.013 1.149 RESID 71 (L): -1.178 0.173 2.076 0.247 -0.260 -0.002 RESID 72 (K): 0.697 -0.067 -0.256 0.825 0.409 0.699 RESID 73 (S): -2.187 -0.034 2.104 -0.193 1.623 -0.051 RESID 74 (N): 2.155 0.173 0.171 0.278 0.273 0.285 RESID 75 (G): 0.235 ----- -0.017 -0.032 ----- 0.298 RESID 76 (R): 1.640 -0.151 1.803 1.023 -0.269 -0.141 RESID 77 (V): -0.787 -1.235 0.311 3.376 0.294 -0.511 RESID 78 (Q): -2.723 -0.179 1.134 -0.027 -0.627 -0.376 RESID 79 (F): -0.698 -0.340 -1.175 0.312 0.881 0.234 RESID 80 (L): -0.437 0.229 0.839 0.547 0.873 -0.130 RESID 81 (H): -2.175 0.107 -0.426 1.508 -1.846 -0.005 RESID 82 (D): 0.986 0.351 1.594 0.644 0.383 0.845 RESID 83 (G): 0.936 ----- -3.333 0.519 ----- -0.041 RESID 84 (S): -8.972 -0.129 1.014 -0.631 -0.002 -0.317 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 59 Average Difference: 0.294 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 68 Average Difference: 0.012 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 63 Average Difference: -0.185 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 64 Average Difference: 0.021 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 2.709 ppm Count: 60 Average Difference: -0.726 +/- 2.632 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 59 Average Difference: -0.106 +/- 0.446 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 124.927 -3.127 RESID 21 (E): HA 4.390 4.390 4.713 -0.323 RESID 21 (E): C 176.100 176.100 176.400 -0.300 RESID 21 (E): CA 56.200 56.200 55.434 0.766 RESID 21 (E): CB 30.300 30.300 30.915 -0.615 RESID 21 (E): H 8.860 8.860 8.822 0.038 RESID 22 (A): N 126.000 126.000 123.165 2.835 RESID 22 (A): HA 4.270 4.270 4.399 -0.129 RESID 22 (A): C 177.700 177.700 178.281 -0.581 RESID 22 (A): CA 52.600 52.600 53.484 -0.884 RESID 22 (A): CB 19.100 19.100 19.168 -0.068 RESID 22 (A): H 8.550 8.550 8.271 0.279 RESID 23 (A): N 123.600 123.600 121.424 2.176 RESID 23 (A): HA 4.310 4.310 4.528 -0.218 RESID 23 (A): C 177.900 177.900 176.625 1.275 RESID 23 (A): CA 52.600 52.600 51.962 0.638 RESID 23 (A): CB 19.100 19.100 19.065 0.035 RESID 23 (A): H 8.400 8.400 8.340 0.060 RESID 24 (S): N 115.100 115.100 115.501 -0.401 RESID 24 (S): HA 4.440 4.440 4.743 -0.303 RESID 24 (S): C 174.500 174.500 172.997 1.503 RESID 24 (S): CA 58.200 58.200 57.476 0.724 RESID 24 (S): CB 63.800 63.800 64.213 -0.413 RESID 24 (S): H 8.300 8.300 7.835 0.465 RESID 25 (L): N 124.200 124.200 122.827 1.373 RESID 25 (L): HA 4.430 4.430 4.592 -0.162 RESID 25 (L): C 177.300 177.300 176.234 1.066 RESID 25 (L): CA 55.100 55.100 54.844 0.256 RESID 25 (L): CB 42.400 42.400 42.493 -0.093 RESID 25 (L): H 8.320 8.320 8.442 -0.122 RESID 26 (S): N 118.100 118.100 116.744 1.356 RESID 26 (S): HA 4.780 4.780 4.855 -0.075 RESID 26 (S): C 172.500 172.500 172.581 -0.081 RESID 26 (S): CA 56.400 56.400 57.218 -0.817 RESID 26 (S): CB 63.300 63.300 63.442 -0.142 RESID 26 (S): H 8.330 8.330 8.719 -0.389 RESID 27 (P): HA 4.470 4.470 4.533 -0.063 RESID 27 (P): C 176.600 176.600 175.299 1.301 RESID 27 (P): CA 63.000 63.000 62.343 0.657 RESID 27 (P): CB 32.400 32.400 32.293 0.107 RESID 28 (K): N 122.600 122.600 119.855 2.745 RESID 28 (K): HA 4.220 4.220 4.494 -0.274 RESID 28 (K): C 175.600 175.600 175.396 0.204 RESID 28 (K): CA 56.500 56.500 55.659 0.841 RESID 28 (K): CB 33.100 33.100 34.297 -1.197 RESID 28 (K): H 8.410 8.410 8.359 0.051 RESID 29 (K): N 123.700 123.700 120.754 2.946 RESID 29 (K): HA 4.320 4.320 4.483 -0.163 RESID 29 (K): C 175.800 175.800 175.211 0.589 RESID 29 (K): CA 55.300 55.300 54.396 0.904 RESID 29 (K): CB 33.900 33.900 34.237 -0.337 RESID 29 (K): H 8.290 8.290 8.217 0.073 RESID 30 (V): N 122.800 122.800 120.402 2.398 RESID 30 (V): HA 3.830 3.830 4.018 -0.188 RESID 30 (V): C 174.400 174.400 174.881 -0.481 RESID 30 (V): CA 62.200 62.200 60.693 1.507 RESID 30 (V): CB 33.400 33.400 34.135 -0.735 RESID 30 (V): H 8.010 8.010 8.169 -0.159 RESID 31 (D): N 126.200 126.200 127.899 -1.699 RESID 31 (D): HA 4.820 4.820 4.553 0.267 RESID 31 (D): C 176.800 176.800 175.300 1.500 RESID 31 (D): CA 52.200 52.200 54.778 -2.578 RESID 31 (D): CB 41.000 41.000 39.993 1.007 RESID 31 (D): H 8.580 8.580 8.579 0.001 RESID 32 (C): N 121.600 121.600 124.723 -3.123 RESID 32 (C): HA 5.050 5.050 4.816 0.234 RESID 32 (C): C 176.800 176.800 175.766 1.034 RESID 32 (C): CA 53.400 53.400 57.677 -4.277 RESID 32 (C): CB 33.400 33.400 27.706 5.694 RESID 32 (C): H 9.070 9.070 8.495 0.575 RESID 33 (S): N 118.000 118.000 118.635 -0.635 RESID 33 (S): HA 4.030 4.030 4.165 -0.135 RESID 33 (S): C 177.100 177.100 176.460 0.640 RESID 33 (S): CA 62.400 62.400 61.810 0.590 RESID 33 (S): CB 62.600 62.600 63.133 -0.533 RESID 33 (S): H 8.760 8.760 7.668 1.092 RESID 34 (I): N 117.700 117.700 117.267 0.433 RESID 34 (I): HA 3.990 3.990 3.705 0.285 RESID 34 (I): C 176.600 176.600 175.998 0.602 RESID 34 (I): CA 63.500 63.500 64.167 -0.667 RESID 34 (I): CB 37.400 37.400 37.498 -0.098 RESID 34 (I): H 7.200 7.200 8.857 -1.657 RESID 35 (Y): N 118.000 118.000 117.084 0.916 RESID 35 (Y): HA 4.610 4.610 4.788 -0.178 RESID 35 (Y): C 176.300 176.300 177.296 -0.996 RESID 35 (Y): CA 58.800 58.800 59.096 -0.296 RESID 35 (Y): CB 37.600 37.600 37.965 -0.365 RESID 35 (Y): H 7.470 7.470 7.727 -0.257 RESID 36 (K): N 119.200 119.200 119.453 -0.253 RESID 36 (K): HA 4.230 4.230 4.107 0.123 RESID 36 (K): C 176.300 176.300 177.287 -0.987 RESID 36 (K): CA 58.700 58.700 58.529 0.172 RESID 36 (K): CB 32.300 32.300 31.834 0.466 RESID 36 (K): H 7.590 7.590 7.586 0.004 RESID 37 (K): N 115.100 115.100 117.702 -2.602 RESID 37 (K): HA 4.150 4.150 3.926 0.224 RESID 37 (K): C 175.500 175.500 176.629 -1.129 RESID 37 (K): CA 56.700 56.700 57.755 -1.055 RESID 37 (K): CB 31.700 31.700 32.529 -0.829 RESID 37 (K): H 7.410 7.410 7.732 -0.322 RESID 38 (Y): N 120.200 120.200 118.570 1.630 RESID 38 (Y): HA 4.810 4.810 4.782 0.028 RESID 38 (Y): C 173.600 173.600 173.771 -0.171 RESID 38 (Y): CA 56.500 56.500 54.744 1.756 RESID 38 (Y): CB 38.200 38.200 37.726 0.474 RESID 38 (Y): H 7.390 7.390 7.505 -0.115 RESID 39 (P): HA 4.580 4.580 4.529 0.051 RESID 39 (P): C 179.000 179.000 177.496 1.504 RESID 39 (P): CA 63.100 63.100 62.862 0.238 RESID 39 (P): CB 31.700 31.700 32.769 -1.069 RESID 40 (V): N 123.200 123.200 120.910 2.290 RESID 40 (V): HA 4.020 4.020 3.815 0.205 RESID 40 (V): C 176.400 176.400 176.792 -0.392 RESID 40 (V): CA 64.700 64.700 64.813 -0.113 RESID 40 (V): CB 32.000 32.000 31.907 0.093 RESID 40 (V): H 8.400 8.400 8.436 -0.036 RESID 41 (V): N 110.600 110.600 117.307 -6.707 RESID 41 (V): HA 4.210 4.210 4.063 0.147 RESID 41 (V): C 175.600 175.600 175.490 0.110 RESID 41 (V): CA 61.500 61.500 62.356 -0.856 RESID 41 (V): CB 31.800 31.800 32.096 -0.296 RESID 41 (V): H 7.140 7.140 7.532 -0.392 RESID 42 (A): N 126.600 126.600 123.729 2.871 RESID 42 (A): HA 4.490 4.490 4.595 -0.105 RESID 42 (A): C 175.700 175.700 175.804 -0.104 RESID 42 (A): CA 51.400 51.400 51.157 0.243 RESID 42 (A): CB 19.100 19.100 19.713 -0.613 RESID 42 (A): H 8.280 8.280 7.606 0.674 RESID 43 (I): N 123.300 123.300 124.950 -1.650 RESID 43 (I): HA 3.840 3.840 4.225 -0.385 RESID 43 (I): C 174.900 174.900 173.806 1.094 RESID 43 (I): CA 59.500 59.500 57.935 1.565 RESID 43 (I): CB 39.000 39.000 39.649 -0.649 RESID 43 (I): H 7.970 7.970 8.083 -0.113 RESID 44 (P): HA 4.480 4.480 4.255 0.225 RESID 44 (P): C 175.900 175.900 175.449 0.451 RESID 44 (P): CA 61.800 61.800 62.453 -0.653 RESID 44 (P): CB 30.400 30.400 31.672 -1.272 RESID 45 (C): N 120.500 120.500 121.963 -1.463 RESID 45 (C): HA 5.390 5.390 4.494 0.896 RESID 45 (C): CA 49.900 49.900 56.265 -6.365 RESID 45 (C): CB 35.400 35.400 28.361 7.039 RESID 45 (C): H 8.290 8.290 8.132 0.158 RESID 46 (P): HA 4.650 4.650 4.578 0.072 RESID 46 (P): C 177.000 177.000 176.699 0.301 RESID 46 (P): CA 62.400 62.400 62.769 -0.369 RESID 46 (P): CB 32.900 32.900 32.366 0.534 RESID 47 (I): N 116.600 116.600 114.574 2.026 RESID 47 (I): HA 4.360 4.360 4.219 0.141 RESID 47 (I): C 176.200 176.200 175.840 0.360 RESID 47 (I): CA 61.300 61.300 61.980 -0.680 RESID 47 (I): CB 38.000 38.000 37.779 0.221 RESID 47 (I): H 8.590 8.590 8.180 0.410 RESID 48 (T): N 114.700 114.700 117.899 -3.199 RESID 48 (T): HA 3.890 3.890 4.318 -0.428 RESID 48 (T): C 173.200 173.200 173.132 0.068 RESID 48 (T): CA 62.600 62.600 62.075 0.525 RESID 48 (T): CB 70.000 70.000 69.387 0.613 RESID 48 (T): H 7.130 7.130 7.524 -0.394 RESID 49 (Y): N 129.100 129.100 128.366 0.734 RESID 49 (Y): HA 4.960 4.960 4.589 0.371 RESID 49 (Y): C 173.900 173.900 174.665 -0.765 RESID 49 (Y): CA 57.600 57.600 58.434 -0.835 RESID 49 (Y): CB 38.000 38.000 39.581 -1.581 RESID 49 (Y): H 9.020 9.020 8.680 0.340 RESID 50 (L): N 131.700 131.700 129.804 1.896 RESID 50 (L): HA 4.560 4.560 4.865 -0.305 RESID 50 (L): C 172.200 172.200 174.480 -2.280 RESID 50 (L): CA 52.600 52.600 51.545 1.055 RESID 50 (L): CB 42.900 42.900 44.599 -1.699 RESID 50 (L): H 8.600 8.600 8.626 -0.026 RESID 51 (P): HA 4.440 4.440 4.645 -0.205 RESID 51 (P): C 176.800 176.800 176.178 0.622 RESID 51 (P): CA 62.700 62.700 62.879 -0.179 RESID 51 (P): CB 32.900 32.900 31.273 1.627 RESID 52 (V): N 110.700 110.700 118.373 -7.673 RESID 52 (V): HA 4.720 4.720 4.579 0.141 RESID 52 (V): C 172.600 172.600 173.609 -1.009 RESID 52 (V): CA 59.600 59.600 59.320 0.280 RESID 52 (V): CB 35.700 35.700 34.713 0.987 RESID 52 (V): H 8.230 8.230 8.487 -0.257 RESID 53 (C): N 122.200 122.200 122.201 -0.001 RESID 53 (C): HA 5.090 5.090 5.197 -0.107 RESID 53 (C): C 175.600 175.600 174.677 0.923 RESID 53 (C): CA 54.500 54.500 56.290 -1.790 RESID 53 (C): CB 39.300 39.300 29.101 10.199 RESID 53 (C): H 8.550 8.550 8.515 0.035 RESID 54 (G): N 115.900 115.900 113.318 2.582 RESID 54 (G): C 174.500 174.500 175.230 -0.730 RESID 54 (G): CA 44.700 44.700 43.903 0.797 RESID 54 (G): H 9.060 9.060 9.095 -0.035 RESID 55 (S): N 113.400 113.400 116.291 -2.891 RESID 55 (S): HA 3.760 3.760 3.925 -0.165 RESID 55 (S): C 173.300 173.300 174.239 -0.939 RESID 55 (S): CA 60.400 60.400 61.092 -0.692 RESID 55 (S): CB 62.300 62.300 63.159 -0.859 RESID 55 (S): H 9.270 9.270 8.704 0.566 RESID 56 (D): N 121.100 121.100 118.797 2.303 RESID 56 (D): HA 4.340 4.340 4.584 -0.244 RESID 56 (D): C 175.600 175.600 176.541 -0.941 RESID 56 (D): CA 53.100 53.100 53.846 -0.746 RESID 56 (D): CB 39.600 39.600 40.634 -1.034 RESID 56 (D): H 9.150 9.150 8.115 1.035 RESID 57 (Y): N 116.100 116.100 114.069 2.031 RESID 57 (Y): HA 4.010 4.010 4.142 -0.132 RESID 57 (Y): C 174.700 174.700 174.261 0.439 RESID 57 (Y): CA 61.000 61.000 59.112 1.888 RESID 57 (Y): CB 34.300 34.300 35.537 -1.237 RESID 57 (Y): H 8.630 8.630 7.687 0.943 RESID 58 (I): N 120.700 120.700 121.095 -0.395 RESID 58 (I): HA 4.010 4.010 4.194 -0.184 RESID 58 (I): C 174.900 174.900 175.554 -0.654 RESID 58 (I): CA 59.300 59.300 59.563 -0.263 RESID 58 (I): CB 37.600 37.600 38.513 -0.913 RESID 58 (I): H 7.480 7.480 7.447 0.033 RESID 59 (T): N 123.700 123.700 123.411 0.289 RESID 59 (T): HA 4.670 4.670 4.651 0.019 RESID 59 (T): C 174.800 174.800 173.633 1.167 RESID 59 (T): CA 62.700 62.700 62.597 0.103 RESID 59 (T): CB 68.900 68.900 69.303 -0.403 RESID 59 (T): H 8.090 8.090 8.381 -0.291 RESID 60 (Y): N 129.700 129.700 126.277 3.423 RESID 60 (Y): HA 4.410 4.410 4.663 -0.253 RESID 60 (Y): C 177.200 177.200 176.884 0.316 RESID 60 (Y): CA 58.200 58.200 56.991 1.209 RESID 60 (Y): CB 41.800 41.800 40.894 0.906 RESID 60 (Y): H 9.550 9.550 9.149 0.401 RESID 61 (G): N 107.800 107.800 108.414 -0.614 RESID 61 (G): C 172.800 172.800 172.547 0.253 RESID 61 (G): CA 47.700 47.700 45.739 1.961 RESID 61 (G): H 9.310 9.310 8.991 0.319 RESID 62 (N): N 104.600 104.600 112.987 -8.387 RESID 62 (N): HA 4.950 4.950 5.015 -0.065 RESID 62 (N): C 176.700 176.700 175.397 1.303 RESID 62 (N): CA 52.500 52.500 51.711 0.789 RESID 62 (N): CB 39.900 39.900 39.061 0.839 RESID 62 (N): H 7.380 7.380 7.624 -0.244 RESID 63 (E): N 118.300 118.300 120.419 -2.119 RESID 63 (E): HA 3.890 3.890 3.898 -0.008 RESID 63 (E): C 176.100 176.100 177.728 -1.628 RESID 63 (E): CA 59.700 59.700 60.557 -0.857 RESID 63 (E): CB 29.800 29.800 29.508 0.292 RESID 63 (E): H 9.310 9.310 8.756 0.554 RESID 64 (C): N 121.400 121.400 119.914 1.486 RESID 64 (C): HA 3.370 3.370 2.748 0.622 RESID 64 (C): C 177.700 177.700 176.550 1.150 RESID 64 (C): CA 60.100 60.100 61.987 -1.887 RESID 64 (C): CB 35.400 35.400 25.371 10.029 RESID 64 (C): H 8.270 8.270 7.560 0.710 RESID 65 (H): N 121.000 121.000 118.828 2.172 RESID 65 (H): HA 4.380 4.380 4.250 0.130 RESID 65 (H): C 177.800 177.800 177.816 -0.016 RESID 65 (H): CA 59.700 59.700 58.912 0.788 RESID 65 (H): CB 29.500 29.500 29.149 0.350 RESID 65 (H): H 8.120 8.120 8.035 0.085 RESID 66 (L): N 122.300 122.300 121.164 1.136 RESID 66 (L): HA 2.850 2.850 3.387 -0.537 RESID 66 (L): C 178.300 178.300 178.390 -0.090 RESID 66 (L): CA 58.500 58.500 57.652 0.848 RESID 66 (L): CB 40.600 40.600 41.446 -0.846 RESID 66 (L): H 7.630 7.630 8.132 -0.502 RESID 67 (C): N 117.500 117.500 118.728 -1.228 RESID 67 (C): HA 4.440 4.440 3.961 0.479 RESID 67 (C): C 176.700 176.700 176.884 -0.184 RESID 67 (C): CA 56.200 56.200 61.970 -5.770 RESID 67 (C): CB 35.100 35.100 25.255 9.845 RESID 67 (C): H 8.960 8.960 8.290 0.670 RESID 68 (T): N 118.000 118.000 117.870 0.130 RESID 68 (T): HA 3.800 3.800 3.864 -0.064 RESID 68 (T): C 175.400 175.400 176.414 -1.014 RESID 68 (T): CA 67.600 67.600 67.453 0.147 RESID 68 (T): CB 68.800 68.800 68.418 0.382 RESID 68 (T): H 8.330 8.330 8.433 -0.103 RESID 69 (E): N 121.300 121.300 121.029 0.271 RESID 69 (E): HA 4.260 4.260 4.065 0.195 RESID 69 (E): C 180.000 180.000 178.551 1.449 RESID 69 (E): CA 58.200 58.200 58.767 -0.567 RESID 69 (E): CB 28.600 28.600 29.032 -0.432 RESID 69 (E): H 7.070 7.070 7.759 -0.689 RESID 70 (S): N 117.100 117.100 116.364 0.736 RESID 70 (S): HA 4.030 4.030 4.368 -0.338 RESID 70 (S): C 177.800 177.800 176.499 1.301 RESID 70 (S): CA 62.400 62.400 61.712 0.688 RESID 70 (S): CB 64.900 64.900 62.884 2.016 RESID 70 (S): H 9.040 9.040 7.975 1.065 RESID 71 (L): N 119.100 119.100 121.366 -2.266 RESID 71 (L): HA 4.200 4.200 4.063 0.137 RESID 71 (L): C 181.400 181.400 178.932 2.468 RESID 71 (L): CA 57.900 57.900 57.515 0.385 RESID 71 (L): CB 41.300 41.300 41.853 -0.553 RESID 71 (L): H 8.540 8.540 8.446 0.094 RESID 72 (K): N 121.700 121.700 119.981 1.719 RESID 72 (K): HA 4.040 4.040 4.079 -0.039 RESID 72 (K): C 177.600 177.600 178.555 -0.955 RESID 72 (K): CA 59.800 59.800 58.777 1.023 RESID 72 (K): CB 33.100 33.100 32.568 0.532 RESID 72 (K): H 8.380 8.380 8.191 0.189 RESID 73 (S): N 111.300 111.300 112.382 -1.082 RESID 73 (S): HA 4.600 4.600 4.407 0.193 RESID 73 (S): C 175.300 175.300 174.265 1.035 RESID 73 (S): CA 58.300 58.300 59.480 -1.180 RESID 73 (S): CB 64.700 64.700 63.926 0.774 RESID 73 (S): H 8.150 8.150 8.241 -0.091 RESID 74 (N): N 120.000 120.000 118.918 1.082 RESID 74 (N): HA 4.510 4.510 4.442 0.068 RESID 74 (N): C 175.600 175.600 176.183 -0.583 RESID 74 (N): CA 54.500 54.500 53.810 0.690 RESID 74 (N): CB 37.100 37.100 37.352 -0.252 RESID 74 (N): H 8.070 8.070 7.733 0.337 RESID 75 (G): N 103.900 103.900 111.001 -7.101 RESID 75 (G): C 174.700 174.700 174.690 0.010 RESID 75 (G): CA 45.000 45.000 45.461 -0.461 RESID 75 (G): H 8.970 8.970 8.633 0.337 RESID 76 (R): N 122.200 122.200 121.197 1.003 RESID 76 (R): HA 4.040 4.040 4.151 -0.111 RESID 76 (R): C 177.200 177.200 175.821 1.379 RESID 76 (R): CA 59.200 59.200 57.852 1.349 RESID 76 (R): CB 30.400 30.400 30.269 0.131 RESID 76 (R): H 7.600 7.600 7.574 0.026 RESID 77 (V): N 117.000 117.000 117.428 -0.428 RESID 77 (V): HA 3.710 3.710 4.178 -0.468 RESID 77 (V): C 174.500 174.500 173.665 0.835 RESID 77 (V): CA 63.200 63.200 61.067 2.133 RESID 77 (V): CB 32.800 32.800 33.623 -0.823 RESID 77 (V): H 7.340 7.340 7.917 -0.577 RESID 78 (Q): N 125.000 125.000 126.623 -1.623 RESID 78 (Q): HA 4.480 4.480 4.698 -0.218 RESID 78 (Q): C 174.900 174.900 174.274 0.626 RESID 78 (Q): CA 52.800 52.800 52.945 -0.145 RESID 78 (Q): CB 32.600 32.600 32.928 -0.328 RESID 78 (Q): H 8.510 8.510 8.293 0.217 RESID 79 (F): N 121.400 121.400 121.386 0.014 RESID 79 (F): HA 3.950 3.950 4.354 -0.404 RESID 79 (F): C 173.900 173.900 175.150 -1.250 RESID 79 (F): CA 60.300 60.300 59.812 0.488 RESID 79 (F): CB 39.900 39.900 39.136 0.764 RESID 79 (F): H 9.050 9.050 8.766 0.284 RESID 80 (L): N 128.900 128.900 128.675 0.225 RESID 80 (L): HA 4.520 4.520 4.247 0.273 RESID 80 (L): C 175.700 175.700 175.276 0.424 RESID 80 (L): CA 56.000 56.000 55.642 0.358 RESID 80 (L): CB 44.400 44.400 43.512 0.888 RESID 80 (L): H 8.270 8.270 8.388 -0.118 RESID 81 (H): N 107.500 107.500 109.182 -1.682 RESID 81 (H): HA 4.370 4.370 4.502 -0.132 RESID 81 (H): C 172.000 172.000 172.312 -0.312 RESID 81 (H): CA 55.100 55.100 53.923 1.177 RESID 81 (H): CB 29.700 29.700 31.263 -1.563 RESID 81 (H): H 6.860 6.860 6.945 -0.085 RESID 82 (D): N 120.900 120.900 118.364 2.536 RESID 82 (D): HA 4.900 4.900 4.301 0.599 RESID 82 (D): C 178.500 178.500 176.901 1.599 RESID 82 (D): CA 55.600 55.600 53.823 1.777 RESID 82 (D): CB 42.400 42.400 42.190 0.210 RESID 82 (D): H 9.330 9.330 8.486 0.844 RESID 83 (G): N 114.500 114.500 109.235 5.265 RESID 83 (G): C 170.400 170.400 173.826 -3.426 RESID 83 (G): CA 44.900 44.900 44.520 0.380 RESID 83 (G): H 8.330 8.330 8.576 -0.246 RESID 84 (S): N 107.400 107.400 116.512 -9.112 RESID 84 (S): HA 4.140 4.140 4.365 -0.225 RESID 84 (S): C 176.400 176.400 175.245 1.155 RESID 84 (S): CA 58.300 58.300 58.907 -0.607 RESID 84 (S): CB 63.900 63.900 63.942 -0.042 RESID 84 (S): H 7.870 7.870 8.158 -0.288 N HA C CA CB H RESID 22 (A): 2.835 -0.129 -0.581 -0.884 -0.068 0.279 RESID 23 (A): 2.176 -0.218 1.275 0.638 0.035 0.060 RESID 24 (S): -0.401 -0.303 1.503 0.724 -0.413 0.465 RESID 25 (L): 1.373 -0.162 1.066 0.256 -0.093 -0.122 RESID 26 (S): 1.356 -0.075 -0.081 -0.817 -0.142 -0.389 RESID 27 (P): ----- -0.063 1.301 0.657 0.107 ----- RESID 28 (K): 2.745 -0.274 0.204 0.841 -1.197 0.051 RESID 29 (K): 2.946 -0.163 0.589 0.904 -0.337 0.073 RESID 30 (V): 2.398 -0.188 -0.481 1.507 -0.735 -0.159 RESID 31 (D): -1.699 0.267 1.500 -2.578 1.007 0.001 RESID 32 (C): -3.123 0.234 1.034 -4.277 5.694 0.575 RESID 33 (S): -0.635 -0.135 0.640 0.590 -0.533 1.092 RESID 34 (I): 0.433 0.285 0.602 -0.667 -0.098 -1.657 RESID 35 (Y): 0.916 -0.178 -0.996 -0.296 -0.365 -0.257 RESID 36 (K): -0.253 0.123 -0.987 0.172 0.466 0.004 RESID 37 (K): -2.602 0.224 -1.129 -1.055 -0.829 -0.322 RESID 38 (Y): 1.630 0.028 -0.171 1.756 0.474 -0.115 RESID 39 (P): ----- 0.051 1.504 0.238 -1.069 ----- RESID 40 (V): 2.290 0.205 -0.392 -0.113 0.093 -0.036 RESID 41 (V): -6.707 0.147 0.110 -0.856 -0.296 -0.392 RESID 42 (A): 2.871 -0.105 -0.104 0.243 -0.613 0.674 RESID 43 (I): -1.650 -0.385 1.094 1.565 -0.649 -0.113 RESID 44 (P): ----- 0.225 0.451 -0.653 -1.272 ----- RESID 45 (C): -1.463 0.896 ----- -6.365 7.039 0.158 RESID 46 (P): ----- 0.072 0.301 -0.369 0.534 ----- RESID 47 (I): 2.026 0.141 0.360 -0.680 0.221 0.410 RESID 48 (T): -3.199 -0.428 0.068 0.525 0.613 -0.394 RESID 49 (Y): 0.734 0.371 -0.765 -0.835 -1.581 0.340 RESID 50 (L): 1.896 -0.305 -2.280 1.055 -1.699 -0.026 RESID 51 (P): ----- -0.205 0.622 -0.179 1.627 ----- RESID 52 (V): -7.673 0.141 -1.009 0.280 0.987 -0.257 RESID 53 (C): -0.001 -0.107 0.923 -1.790 10.199 0.035 RESID 54 (G): 2.582 ----- -0.730 0.797 ----- -0.035 RESID 55 (S): -2.891 -0.165 -0.939 -0.692 -0.859 0.566 RESID 56 (D): 2.303 -0.244 -0.941 -0.746 -1.034 1.035 RESID 57 (Y): 2.031 -0.132 0.439 1.888 -1.237 0.943 RESID 58 (I): -0.395 -0.184 -0.654 -0.263 -0.913 0.033 RESID 59 (T): 0.289 0.019 1.167 0.103 -0.403 -0.291 RESID 60 (Y): 3.423 -0.253 0.316 1.209 0.906 0.401 RESID 61 (G): -0.614 ----- 0.253 1.961 ----- 0.319 RESID 62 (N): -8.387 -0.065 1.303 0.789 0.839 -0.244 RESID 63 (E): -2.119 -0.008 -1.628 -0.857 0.292 0.554 RESID 64 (C): 1.486 0.622 1.150 -1.887 10.029 0.710 RESID 65 (H): 2.172 0.130 -0.016 0.788 0.350 0.085 RESID 66 (L): 1.136 -0.537 -0.090 0.848 -0.846 -0.502 RESID 67 (C): -1.228 0.479 -0.184 -5.770 9.845 0.670 RESID 68 (T): 0.130 -0.064 -1.014 0.147 0.382 -0.103 RESID 69 (E): 0.271 0.195 1.449 -0.567 -0.432 -0.689 RESID 70 (S): 0.736 -0.338 1.301 0.688 2.016 1.065 RESID 71 (L): -2.266 0.137 2.468 0.385 -0.553 0.094 RESID 72 (K): 1.719 -0.039 -0.955 1.023 0.532 0.189 RESID 73 (S): -1.082 0.193 1.035 -1.180 0.774 -0.091 RESID 74 (N): 1.082 0.068 -0.583 0.690 -0.252 0.337 RESID 75 (G): -7.101 ----- 0.010 -0.461 ----- 0.337 RESID 76 (R): 1.003 -0.111 1.379 1.349 0.131 0.026 RESID 77 (V): -0.428 -0.468 0.835 2.133 -0.823 -0.577 RESID 78 (Q): -1.623 -0.218 0.626 -0.145 -0.328 0.217 RESID 79 (F): 0.014 -0.404 -1.250 0.488 0.764 0.284 RESID 80 (L): 0.225 0.273 0.424 0.358 0.888 -0.118 RESID 81 (H): -1.682 -0.132 -0.312 1.177 -1.563 -0.085 RESID 82 (D): 2.536 0.599 1.599 1.777 0.210 0.844 RESID 83 (G): 5.265 ----- -3.426 0.380 ----- -0.246 RESID 84 (S): -9.112 -0.225 1.155 -0.607 -0.042 -0.288 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 59 Average Difference: 0.245 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 68 Average Difference: -0.004 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 63 Average Difference: -0.160 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 64 Average Difference: 0.061 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 2.643 ppm Count: 60 Average Difference: -0.586 +/- 2.599 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 59 Average Difference: -0.093 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 122.290 -0.490 RESID 21 (E): HA 4.390 4.390 4.516 -0.126 RESID 21 (E): C 176.100 176.100 176.624 -0.524 RESID 21 (E): CA 56.200 56.200 55.932 0.268 RESID 21 (E): CB 30.300 30.300 30.543 -0.243 RESID 21 (E): H 8.860 8.860 8.642 0.218 RESID 22 (A): N 126.000 126.000 128.215 -2.215 RESID 22 (A): HA 4.270 4.270 4.168 0.102 RESID 22 (A): C 177.700 177.700 177.494 0.206 RESID 22 (A): CA 52.600 52.600 53.489 -0.889 RESID 22 (A): CB 19.100 19.100 19.275 -0.175 RESID 22 (A): H 8.550 8.550 8.581 -0.031 RESID 23 (A): N 123.600 123.600 119.410 4.190 RESID 23 (A): HA 4.310 4.310 4.616 -0.306 RESID 23 (A): C 177.900 177.900 176.045 1.855 RESID 23 (A): CA 52.600 52.600 51.984 0.616 RESID 23 (A): CB 19.100 19.100 20.630 -1.530 RESID 23 (A): H 8.400 8.400 7.795 0.605 RESID 24 (S): N 115.100 115.100 115.984 -0.884 RESID 24 (S): HA 4.440 4.440 4.645 -0.205 RESID 24 (S): C 174.500 174.500 174.533 -0.033 RESID 24 (S): CA 58.200 58.200 57.344 0.856 RESID 24 (S): CB 63.800 63.800 64.421 -0.621 RESID 24 (S): H 8.300 8.300 8.319 -0.019 RESID 25 (L): N 124.200 124.200 128.246 -4.046 RESID 25 (L): HA 4.430 4.430 4.459 -0.029 RESID 25 (L): C 177.300 177.300 176.346 0.954 RESID 25 (L): CA 55.100 55.100 55.480 -0.380 RESID 25 (L): CB 42.400 42.400 41.622 0.778 RESID 25 (L): H 8.320 8.320 8.760 -0.440 RESID 26 (S): N 118.100 118.100 120.529 -2.429 RESID 26 (S): HA 4.780 4.780 4.779 0.001 RESID 26 (S): C 172.500 172.500 172.701 -0.201 RESID 26 (S): CA 56.400 56.400 55.892 0.509 RESID 26 (S): CB 63.300 63.300 63.987 -0.687 RESID 26 (S): H 8.330 8.330 8.249 0.080 RESID 27 (P): HA 4.470 4.470 4.544 -0.074 RESID 27 (P): C 176.600 176.600 176.078 0.522 RESID 27 (P): CA 63.000 63.000 62.743 0.257 RESID 27 (P): CB 32.400 32.400 32.479 -0.079 RESID 28 (K): N 122.600 122.600 120.988 1.612 RESID 28 (K): HA 4.220 4.220 4.297 -0.077 RESID 28 (K): C 175.600 175.600 176.208 -0.608 RESID 28 (K): CA 56.500 56.500 56.243 0.257 RESID 28 (K): CB 33.100 33.100 33.201 -0.101 RESID 28 (K): H 8.410 8.410 8.487 -0.077 RESID 29 (K): N 123.700 123.700 121.458 2.242 RESID 29 (K): HA 4.320 4.320 4.477 -0.157 RESID 29 (K): C 175.800 175.800 175.165 0.635 RESID 29 (K): CA 55.300 55.300 54.947 0.353 RESID 29 (K): CB 33.900 33.900 33.948 -0.048 RESID 29 (K): H 8.290 8.290 8.221 0.069 RESID 30 (V): N 122.800 122.800 120.232 2.568 RESID 30 (V): HA 3.830 3.830 3.940 -0.110 RESID 30 (V): C 174.400 174.400 175.172 -0.772 RESID 30 (V): CA 62.200 62.200 60.048 2.152 RESID 30 (V): CB 33.400 33.400 33.777 -0.377 RESID 30 (V): H 8.010 8.010 7.957 0.053 RESID 31 (D): N 126.200 126.200 123.732 2.468 RESID 31 (D): HA 4.820 4.820 4.549 0.271 RESID 31 (D): C 176.800 176.800 175.565 1.235 RESID 31 (D): CA 52.200 52.200 54.709 -2.509 RESID 31 (D): CB 41.000 41.000 40.438 0.562 RESID 31 (D): H 8.580 8.580 8.407 0.173 RESID 32 (C): N 121.600 121.600 124.523 -2.923 RESID 32 (C): HA 5.050 5.050 4.810 0.240 RESID 32 (C): C 176.800 176.800 175.769 1.031 RESID 32 (C): CA 53.400 53.400 57.866 -4.466 RESID 32 (C): CB 33.400 33.400 28.421 4.979 RESID 32 (C): H 9.070 9.070 8.488 0.582 RESID 33 (S): N 118.000 118.000 118.680 -0.680 RESID 33 (S): HA 4.030 4.030 4.140 -0.110 RESID 33 (S): C 177.100 177.100 176.411 0.689 RESID 33 (S): CA 62.400 62.400 62.023 0.378 RESID 33 (S): CB 62.600 62.600 62.705 -0.105 RESID 33 (S): H 8.760 8.760 8.243 0.517 RESID 34 (I): N 117.700 117.700 115.835 1.865 RESID 34 (I): HA 3.990 3.990 3.712 0.278 RESID 34 (I): C 176.600 176.600 176.262 0.338 RESID 34 (I): CA 63.500 63.500 64.001 -0.501 RESID 34 (I): CB 37.400 37.400 37.481 -0.081 RESID 34 (I): H 7.200 7.200 8.641 -1.441 RESID 35 (Y): N 118.000 118.000 117.917 0.083 RESID 35 (Y): HA 4.610 4.610 4.651 -0.041 RESID 35 (Y): C 176.300 176.300 178.197 -1.897 RESID 35 (Y): CA 58.800 58.800 59.616 -0.816 RESID 35 (Y): CB 37.600 37.600 38.615 -1.015 RESID 35 (Y): H 7.470 7.470 7.450 0.020 RESID 36 (K): N 119.200 119.200 119.344 -0.144 RESID 36 (K): HA 4.230 4.230 4.156 0.074 RESID 36 (K): C 176.300 176.300 177.219 -0.919 RESID 36 (K): CA 58.700 58.700 58.543 0.157 RESID 36 (K): CB 32.300 32.300 31.926 0.374 RESID 36 (K): H 7.590 7.590 7.826 -0.236 RESID 37 (K): N 115.100 115.100 115.971 -0.871 RESID 37 (K): HA 4.150 4.150 4.036 0.114 RESID 37 (K): C 175.500 175.500 176.408 -0.908 RESID 37 (K): CA 56.700 56.700 56.984 -0.284 RESID 37 (K): CB 31.700 31.700 32.111 -0.411 RESID 37 (K): H 7.410 7.410 7.710 -0.300 RESID 38 (Y): N 120.200 120.200 119.191 1.009 RESID 38 (Y): HA 4.810 4.810 4.785 0.025 RESID 38 (Y): C 173.600 173.600 173.539 0.061 RESID 38 (Y): CA 56.500 56.500 54.708 1.792 RESID 38 (Y): CB 38.200 38.200 38.345 -0.145 RESID 38 (Y): H 7.390 7.390 7.563 -0.173 RESID 39 (P): HA 4.580 4.580 4.465 0.115 RESID 39 (P): C 179.000 179.000 177.903 1.097 RESID 39 (P): CA 63.100 63.100 62.810 0.290 RESID 39 (P): CB 31.700 31.700 32.796 -1.096 RESID 40 (V): N 123.200 123.200 121.276 1.924 RESID 40 (V): HA 4.020 4.020 3.747 0.273 RESID 40 (V): C 176.400 176.400 177.172 -0.772 RESID 40 (V): CA 64.700 64.700 65.249 -0.549 RESID 40 (V): CB 32.000 32.000 31.306 0.694 RESID 40 (V): H 8.400 8.400 8.528 -0.128 RESID 41 (V): N 110.600 110.600 112.069 -1.469 RESID 41 (V): HA 4.210 4.210 4.135 0.075 RESID 41 (V): C 175.600 175.600 175.689 -0.089 RESID 41 (V): CA 61.500 61.500 62.914 -1.414 RESID 41 (V): CB 31.800 31.800 31.666 0.134 RESID 41 (V): H 7.140 7.140 7.666 -0.526 RESID 42 (A): N 126.600 126.600 124.212 2.388 RESID 42 (A): HA 4.490 4.490 4.615 -0.125 RESID 42 (A): C 175.700 175.700 175.878 -0.178 RESID 42 (A): CA 51.400 51.400 51.199 0.201 RESID 42 (A): CB 19.100 19.100 19.477 -0.377 RESID 42 (A): H 8.280 8.280 7.586 0.694 RESID 43 (I): N 123.300 123.300 124.312 -1.012 RESID 43 (I): HA 3.840 3.840 4.348 -0.508 RESID 43 (I): C 174.900 174.900 173.731 1.169 RESID 43 (I): CA 59.500 59.500 57.846 1.654 RESID 43 (I): CB 39.000 39.000 40.466 -1.466 RESID 43 (I): H 7.970 7.970 8.009 -0.039 RESID 44 (P): HA 4.480 4.480 4.405 0.075 RESID 44 (P): C 175.900 175.900 175.770 0.130 RESID 44 (P): CA 61.800 61.800 62.442 -0.642 RESID 44 (P): CB 30.400 30.400 31.630 -1.230 RESID 45 (C): N 120.500 120.500 122.309 -1.809 RESID 45 (C): HA 5.390 5.390 4.726 0.664 RESID 45 (C): CA 49.900 49.900 56.657 -6.757 RESID 45 (C): CB 35.400 35.400 28.293 7.107 RESID 45 (C): H 8.290 8.290 8.475 -0.185 RESID 46 (P): HA 4.650 4.650 4.662 -0.012 RESID 46 (P): C 177.000 177.000 176.811 0.189 RESID 46 (P): CA 62.400 62.400 62.643 -0.243 RESID 46 (P): CB 32.900 32.900 32.494 0.406 RESID 47 (I): N 116.600 116.600 113.161 3.439 RESID 47 (I): HA 4.360 4.360 4.303 0.057 RESID 47 (I): C 176.200 176.200 175.475 0.725 RESID 47 (I): CA 61.300 61.300 61.207 0.093 RESID 47 (I): CB 38.000 38.000 37.759 0.241 RESID 47 (I): H 8.590 8.590 8.162 0.428 RESID 48 (T): N 114.700 114.700 118.026 -3.326 RESID 48 (T): HA 3.890 3.890 4.319 -0.429 RESID 48 (T): C 173.200 173.200 173.468 -0.268 RESID 48 (T): CA 62.600 62.600 62.830 -0.230 RESID 48 (T): CB 70.000 70.000 69.106 0.894 RESID 48 (T): H 7.130 7.130 7.585 -0.455 RESID 49 (Y): N 129.100 129.100 128.644 0.456 RESID 49 (Y): HA 4.960 4.960 4.981 -0.021 RESID 49 (Y): C 173.900 173.900 174.722 -0.822 RESID 49 (Y): CA 57.600 57.600 57.251 0.349 RESID 49 (Y): CB 38.000 38.000 39.088 -1.088 RESID 49 (Y): H 9.020 9.020 8.622 0.398 RESID 50 (L): N 131.700 131.700 130.375 1.325 RESID 50 (L): HA 4.560 4.560 4.801 -0.241 RESID 50 (L): C 172.200 172.200 174.578 -2.378 RESID 50 (L): CA 52.600 52.600 51.277 1.323 RESID 50 (L): CB 42.900 42.900 43.441 -0.541 RESID 50 (L): H 8.600 8.600 8.415 0.185 RESID 51 (P): HA 4.440 4.440 4.583 -0.143 RESID 51 (P): C 176.800 176.800 176.714 0.086 RESID 51 (P): CA 62.700 62.700 62.598 0.102 RESID 51 (P): CB 32.900 32.900 31.221 1.679 RESID 52 (V): N 110.700 110.700 117.433 -6.733 RESID 52 (V): HA 4.720 4.720 4.640 0.080 RESID 52 (V): C 172.600 172.600 173.569 -0.969 RESID 52 (V): CA 59.600 59.600 59.531 0.069 RESID 52 (V): CB 35.700 35.700 35.656 0.044 RESID 52 (V): H 8.230 8.230 8.461 -0.231 RESID 53 (C): N 122.200 122.200 121.986 0.214 RESID 53 (C): HA 5.090 5.090 5.321 -0.231 RESID 53 (C): C 175.600 175.600 174.858 0.742 RESID 53 (C): CA 54.500 54.500 56.252 -1.752 RESID 53 (C): CB 39.300 39.300 29.008 10.292 RESID 53 (C): H 8.550 8.550 8.620 -0.070 RESID 54 (G): N 115.900 115.900 113.293 2.607 RESID 54 (G): C 174.500 174.500 175.226 -0.726 RESID 54 (G): CA 44.700 44.700 43.842 0.858 RESID 54 (G): H 9.060 9.060 9.174 -0.114 RESID 55 (S): N 113.400 113.400 117.060 -3.660 RESID 55 (S): HA 3.760 3.760 3.947 -0.187 RESID 55 (S): C 173.300 173.300 174.488 -1.188 RESID 55 (S): CA 60.400 60.400 61.373 -0.973 RESID 55 (S): CB 62.300 62.300 62.961 -0.661 RESID 55 (S): H 9.270 9.270 8.527 0.743 RESID 56 (D): N 121.100 121.100 118.497 2.603 RESID 56 (D): HA 4.340 4.340 4.536 -0.196 RESID 56 (D): C 175.600 175.600 175.367 0.233 RESID 56 (D): CA 53.100 53.100 53.454 -0.354 RESID 56 (D): CB 39.600 39.600 40.719 -1.119 RESID 56 (D): H 9.150 9.150 7.896 1.254 RESID 57 (Y): N 116.100 116.100 112.437 3.663 RESID 57 (Y): HA 4.010 4.010 4.105 -0.095 RESID 57 (Y): C 174.700 174.700 174.345 0.355 RESID 57 (Y): CA 61.000 61.000 59.338 1.662 RESID 57 (Y): CB 34.300 34.300 35.258 -0.958 RESID 57 (Y): H 8.630 8.630 7.597 1.033 RESID 58 (I): N 120.700 120.700 121.447 -0.747 RESID 58 (I): HA 4.010 4.010 4.239 -0.229 RESID 58 (I): C 174.900 174.900 175.491 -0.591 RESID 58 (I): CA 59.300 59.300 59.096 0.204 RESID 58 (I): CB 37.600 37.600 38.916 -1.315 RESID 58 (I): H 7.480 7.480 7.376 0.104 RESID 59 (T): N 123.700 123.700 123.264 0.436 RESID 59 (T): HA 4.670 4.670 4.753 -0.083 RESID 59 (T): C 174.800 174.800 173.694 1.106 RESID 59 (T): CA 62.700 62.700 62.545 0.155 RESID 59 (T): CB 68.900 68.900 69.430 -0.530 RESID 59 (T): H 8.090 8.090 8.393 -0.303 RESID 60 (Y): N 129.700 129.700 125.753 3.947 RESID 60 (Y): HA 4.410 4.410 4.671 -0.261 RESID 60 (Y): C 177.200 177.200 176.794 0.406 RESID 60 (Y): CA 58.200 58.200 56.980 1.220 RESID 60 (Y): CB 41.800 41.800 40.979 0.821 RESID 60 (Y): H 9.550 9.550 9.203 0.347 RESID 61 (G): N 107.800 107.800 108.301 -0.501 RESID 61 (G): C 172.800 172.800 172.560 0.240 RESID 61 (G): CA 47.700 47.700 45.473 2.227 RESID 61 (G): H 9.310 9.310 9.010 0.300 RESID 62 (N): N 104.600 104.600 112.744 -8.144 RESID 62 (N): HA 4.950 4.950 4.992 -0.042 RESID 62 (N): C 176.700 176.700 175.063 1.637 RESID 62 (N): CA 52.500 52.500 51.881 0.619 RESID 62 (N): CB 39.900 39.900 39.743 0.157 RESID 62 (N): H 7.380 7.380 7.683 -0.303 RESID 63 (E): N 118.300 118.300 119.350 -1.050 RESID 63 (E): HA 3.890 3.890 4.131 -0.241 RESID 63 (E): C 176.100 176.100 177.493 -1.393 RESID 63 (E): CA 59.700 59.700 59.273 0.428 RESID 63 (E): CB 29.800 29.800 28.721 1.079 RESID 63 (E): H 9.310 9.310 8.783 0.527 RESID 64 (C): N 121.400 121.400 121.460 -0.060 RESID 64 (C): HA 3.370 3.370 3.073 0.297 RESID 64 (C): C 177.700 177.700 176.150 1.550 RESID 64 (C): CA 60.100 60.100 61.990 -1.890 RESID 64 (C): CB 35.400 35.400 25.291 10.110 RESID 64 (C): H 8.270 8.270 8.281 -0.011 RESID 65 (H): N 121.000 121.000 118.517 2.483 RESID 65 (H): HA 4.380 4.380 4.269 0.111 RESID 65 (H): C 177.800 177.800 177.823 -0.023 RESID 65 (H): CA 59.700 59.700 59.118 0.582 RESID 65 (H): CB 29.500 29.500 29.257 0.243 RESID 65 (H): H 8.120 8.120 8.597 -0.477 RESID 66 (L): N 122.300 122.300 121.061 1.239 RESID 66 (L): HA 2.850 2.850 3.203 -0.353 RESID 66 (L): C 178.300 178.300 178.333 -0.033 RESID 66 (L): CA 58.500 58.500 57.530 0.970 RESID 66 (L): CB 40.600 40.600 41.335 -0.735 RESID 66 (L): H 7.630 7.630 7.744 -0.114 RESID 67 (C): N 117.500 117.500 118.818 -1.318 RESID 67 (C): HA 4.440 4.440 3.951 0.489 RESID 67 (C): C 176.700 176.700 176.979 -0.279 RESID 67 (C): CA 56.200 56.200 61.974 -5.774 RESID 67 (C): CB 35.100 35.100 25.224 9.876 RESID 67 (C): H 8.960 8.960 8.378 0.582 RESID 68 (T): N 118.000 118.000 117.615 0.385 RESID 68 (T): HA 3.800 3.800 3.846 -0.046 RESID 68 (T): C 175.400 175.400 176.530 -1.130 RESID 68 (T): CA 67.600 67.600 67.260 0.340 RESID 68 (T): CB 68.800 68.800 68.406 0.394 RESID 68 (T): H 8.330 8.330 8.448 -0.118 RESID 69 (E): N 121.300 121.300 121.208 0.092 RESID 69 (E): HA 4.260 4.260 4.062 0.198 RESID 69 (E): C 180.000 180.000 178.700 1.300 RESID 69 (E): CA 58.200 58.200 59.054 -0.854 RESID 69 (E): CB 28.600 28.600 29.180 -0.580 RESID 69 (E): H 7.070 7.070 7.873 -0.803 RESID 70 (S): N 117.100 117.100 116.307 0.793 RESID 70 (S): HA 4.030 4.030 4.359 -0.329 RESID 70 (S): C 177.800 177.800 176.581 1.219 RESID 70 (S): CA 62.400 62.400 61.756 0.644 RESID 70 (S): CB 64.900 64.900 62.893 2.007 RESID 70 (S): H 9.040 9.040 8.065 0.975 RESID 71 (L): N 119.100 119.100 121.455 -2.355 RESID 71 (L): HA 4.200 4.200 4.041 0.159 RESID 71 (L): C 181.400 181.400 179.491 1.909 RESID 71 (L): CA 57.900 57.900 57.723 0.177 RESID 71 (L): CB 41.300 41.300 41.588 -0.288 RESID 71 (L): H 8.540 8.540 8.439 0.101 RESID 72 (K): N 121.700 121.700 121.282 0.418 RESID 72 (K): HA 4.040 4.040 4.021 0.019 RESID 72 (K): C 177.600 177.600 178.073 -0.473 RESID 72 (K): CA 59.800 59.800 59.231 0.569 RESID 72 (K): CB 33.100 33.100 32.583 0.517 RESID 72 (K): H 8.380 8.380 8.497 -0.117 RESID 73 (S): N 111.300 111.300 111.600 -0.300 RESID 73 (S): HA 4.600 4.600 4.571 0.029 RESID 73 (S): C 175.300 175.300 173.383 1.917 RESID 73 (S): CA 58.300 58.300 58.199 0.101 RESID 73 (S): CB 64.700 64.700 63.570 1.130 RESID 73 (S): H 8.150 8.150 7.999 0.151 RESID 74 (N): N 120.000 120.000 120.510 -0.510 RESID 74 (N): HA 4.510 4.510 4.391 0.119 RESID 74 (N): C 175.600 175.600 175.704 -0.104 RESID 74 (N): CA 54.500 54.500 54.013 0.487 RESID 74 (N): CB 37.100 37.100 36.667 0.433 RESID 74 (N): H 8.070 8.070 7.684 0.386 RESID 75 (G): N 103.900 103.900 108.426 -4.526 RESID 75 (G): C 174.700 174.700 173.896 0.804 RESID 75 (G): CA 45.000 45.000 45.673 -0.673 RESID 75 (G): H 8.970 8.970 8.760 0.210 RESID 76 (R): N 122.200 122.200 120.188 2.012 RESID 76 (R): HA 4.040 4.040 4.088 -0.048 RESID 76 (R): C 177.200 177.200 176.017 1.183 RESID 76 (R): CA 59.200 59.200 58.552 0.648 RESID 76 (R): CB 30.400 30.400 30.729 -0.329 RESID 76 (R): H 7.600 7.600 7.553 0.047 RESID 77 (V): N 117.000 117.000 117.965 -0.965 RESID 77 (V): HA 3.710 3.710 4.236 -0.526 RESID 77 (V): C 174.500 174.500 173.890 0.610 RESID 77 (V): CA 63.200 63.200 60.558 2.642 RESID 77 (V): CB 32.800 32.800 33.473 -0.673 RESID 77 (V): H 7.340 7.340 7.915 -0.575 RESID 78 (Q): N 125.000 125.000 127.079 -2.079 RESID 78 (Q): HA 4.480 4.480 4.703 -0.223 RESID 78 (Q): C 174.900 174.900 174.524 0.376 RESID 78 (Q): CA 52.800 52.800 52.973 -0.173 RESID 78 (Q): CB 32.600 32.600 32.695 -0.095 RESID 78 (Q): H 8.510 8.510 8.286 0.224 RESID 79 (F): N 121.400 121.400 120.870 0.530 RESID 79 (F): HA 3.950 3.950 4.347 -0.397 RESID 79 (F): C 173.900 173.900 174.816 -0.916 RESID 79 (F): CA 60.300 60.300 59.885 0.415 RESID 79 (F): CB 39.900 39.900 39.218 0.682 RESID 79 (F): H 9.050 9.050 8.676 0.374 RESID 80 (L): N 128.900 128.900 127.657 1.243 RESID 80 (L): HA 4.520 4.520 4.284 0.236 RESID 80 (L): C 175.700 175.700 174.781 0.919 RESID 80 (L): CA 56.000 56.000 54.892 1.107 RESID 80 (L): CB 44.400 44.400 44.004 0.396 RESID 80 (L): H 8.270 8.270 8.696 -0.426 RESID 81 (H): N 107.500 107.500 110.012 -2.512 RESID 81 (H): HA 4.370 4.370 4.399 -0.029 RESID 81 (H): C 172.000 172.000 172.224 -0.224 RESID 81 (H): CA 55.100 55.100 54.157 0.943 RESID 81 (H): CB 29.700 29.700 31.600 -1.900 RESID 81 (H): H 6.860 6.860 7.034 -0.174 RESID 82 (D): N 120.900 120.900 118.616 2.284 RESID 82 (D): HA 4.900 4.900 4.320 0.580 RESID 82 (D): C 178.500 178.500 176.576 1.924 RESID 82 (D): CA 55.600 55.600 54.120 1.480 RESID 82 (D): CB 42.400 42.400 42.410 -0.010 RESID 82 (D): H 9.330 9.330 8.445 0.885 RESID 83 (G): N 114.500 114.500 109.193 5.307 RESID 83 (G): C 170.400 170.400 173.761 -3.361 RESID 83 (G): CA 44.900 44.900 44.455 0.446 RESID 83 (G): H 8.330 8.330 8.546 -0.216 RESID 84 (S): N 107.400 107.400 116.227 -8.827 RESID 84 (S): HA 4.140 4.140 4.454 -0.314 RESID 84 (S): C 176.400 176.400 175.175 1.225 RESID 84 (S): CA 58.300 58.300 58.980 -0.680 RESID 84 (S): CB 63.900 63.900 63.803 0.097 RESID 84 (S): H 7.870 7.870 8.272 -0.402 N HA C CA CB H RESID 22 (A): -2.215 0.102 0.206 -0.889 -0.175 -0.031 RESID 23 (A): 4.190 -0.306 1.855 0.616 -1.530 0.605 RESID 24 (S): -0.884 -0.205 -0.033 0.856 -0.621 -0.019 RESID 25 (L): -4.046 -0.029 0.954 -0.380 0.778 -0.440 RESID 26 (S): -2.429 0.001 -0.201 0.509 -0.687 0.080 RESID 27 (P): ----- -0.074 0.522 0.257 -0.079 ----- RESID 28 (K): 1.612 -0.077 -0.608 0.257 -0.101 -0.077 RESID 29 (K): 2.242 -0.157 0.635 0.353 -0.048 0.069 RESID 30 (V): 2.568 -0.110 -0.772 2.152 -0.377 0.053 RESID 31 (D): 2.468 0.271 1.235 -2.509 0.562 0.173 RESID 32 (C): -2.923 0.240 1.031 -4.466 4.979 0.582 RESID 33 (S): -0.680 -0.110 0.689 0.378 -0.105 0.517 RESID 34 (I): 1.865 0.278 0.338 -0.501 -0.081 -1.441 RESID 35 (Y): 0.083 -0.041 -1.897 -0.816 -1.015 0.020 RESID 36 (K): -0.144 0.074 -0.919 0.157 0.374 -0.236 RESID 37 (K): -0.871 0.114 -0.908 -0.284 -0.411 -0.300 RESID 38 (Y): 1.009 0.025 0.061 1.792 -0.145 -0.173 RESID 39 (P): ----- 0.115 1.097 0.290 -1.096 ----- RESID 40 (V): 1.924 0.273 -0.772 -0.549 0.694 -0.128 RESID 41 (V): -1.469 0.075 -0.089 -1.414 0.134 -0.526 RESID 42 (A): 2.388 -0.125 -0.178 0.201 -0.377 0.694 RESID 43 (I): -1.012 -0.508 1.169 1.654 -1.466 -0.039 RESID 44 (P): ----- 0.075 0.130 -0.642 -1.230 ----- RESID 45 (C): -1.809 0.664 ----- -6.757 7.107 -0.185 RESID 46 (P): ----- -0.012 0.189 -0.243 0.406 ----- RESID 47 (I): 3.439 0.057 0.725 0.093 0.241 0.428 RESID 48 (T): -3.326 -0.429 -0.268 -0.230 0.894 -0.455 RESID 49 (Y): 0.456 -0.021 -0.822 0.349 -1.088 0.398 RESID 50 (L): 1.325 -0.241 -2.378 1.323 -0.541 0.185 RESID 51 (P): ----- -0.143 0.086 0.102 1.679 ----- RESID 52 (V): -6.733 0.080 -0.969 0.069 0.044 -0.231 RESID 53 (C): 0.214 -0.231 0.742 -1.752 10.292 -0.070 RESID 54 (G): 2.607 ----- -0.726 0.858 ----- -0.114 RESID 55 (S): -3.660 -0.187 -1.188 -0.973 -0.661 0.743 RESID 56 (D): 2.603 -0.196 0.233 -0.354 -1.119 1.254 RESID 57 (Y): 3.663 -0.095 0.355 1.662 -0.958 1.033 RESID 58 (I): -0.747 -0.229 -0.591 0.204 -1.315 0.104 RESID 59 (T): 0.436 -0.083 1.106 0.155 -0.530 -0.303 RESID 60 (Y): 3.947 -0.261 0.406 1.220 0.821 0.347 RESID 61 (G): -0.501 ----- 0.240 2.227 ----- 0.300 RESID 62 (N): -8.144 -0.042 1.637 0.619 0.157 -0.303 RESID 63 (E): -1.050 -0.241 -1.393 0.428 1.079 0.527 RESID 64 (C): -0.060 0.297 1.550 -1.890 10.110 -0.011 RESID 65 (H): 2.483 0.111 -0.023 0.582 0.243 -0.477 RESID 66 (L): 1.239 -0.353 -0.033 0.970 -0.735 -0.114 RESID 67 (C): -1.318 0.489 -0.279 -5.774 9.876 0.582 RESID 68 (T): 0.385 -0.046 -1.130 0.340 0.394 -0.118 RESID 69 (E): 0.092 0.198 1.300 -0.854 -0.580 -0.803 RESID 70 (S): 0.793 -0.329 1.219 0.644 2.007 0.975 RESID 71 (L): -2.355 0.159 1.909 0.177 -0.288 0.101 RESID 72 (K): 0.418 0.019 -0.473 0.569 0.517 -0.117 RESID 73 (S): -0.300 0.029 1.917 0.101 1.130 0.151 RESID 74 (N): -0.510 0.119 -0.104 0.487 0.433 0.386 RESID 75 (G): -4.526 ----- 0.804 -0.673 ----- 0.210 RESID 76 (R): 2.012 -0.048 1.183 0.648 -0.329 0.047 RESID 77 (V): -0.965 -0.526 0.610 2.642 -0.673 -0.575 RESID 78 (Q): -2.079 -0.223 0.376 -0.173 -0.095 0.224 RESID 79 (F): 0.530 -0.397 -0.916 0.415 0.682 0.374 RESID 80 (L): 1.243 0.236 0.919 1.107 0.396 -0.426 RESID 81 (H): -2.512 -0.029 -0.224 0.943 -1.900 -0.174 RESID 82 (D): 2.284 0.580 1.924 1.480 -0.010 0.885 RESID 83 (G): 5.307 ----- -3.361 0.446 ----- -0.216 RESID 84 (S): -8.827 -0.314 1.225 -0.680 0.097 -0.402 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 59 Average Difference: 0.182 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 68 Average Difference: 0.016 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 63 Average Difference: -0.140 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 64 Average Difference: 0.034 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 2.632 ppm Count: 60 Average Difference: -0.592 +/- 2.586 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 59 Average Difference: -0.064 +/- 0.469 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 121.367 0.433 RESID 21 (E): HA 4.390 4.390 4.865 -0.475 RESID 21 (E): C 176.100 176.100 175.355 0.745 RESID 21 (E): CA 56.200 56.200 55.511 0.689 RESID 21 (E): CB 30.300 30.300 31.345 -1.045 RESID 21 (E): H 8.860 8.860 8.236 0.624 RESID 22 (A): N 126.000 126.000 124.249 1.751 RESID 22 (A): HA 4.270 4.270 4.793 -0.523 RESID 22 (A): C 177.700 177.700 177.813 -0.113 RESID 22 (A): CA 52.600 52.600 53.835 -1.235 RESID 22 (A): CB 19.100 19.100 19.259 -0.159 RESID 22 (A): H 8.550 8.550 8.792 -0.242 RESID 23 (A): N 123.600 123.600 122.544 1.056 RESID 23 (A): HA 4.310 4.310 4.532 -0.222 RESID 23 (A): C 177.900 177.900 176.255 1.645 RESID 23 (A): CA 52.600 52.600 51.718 0.881 RESID 23 (A): CB 19.100 19.100 20.077 -0.977 RESID 23 (A): H 8.400 8.400 7.858 0.542 RESID 24 (S): N 115.100 115.100 119.247 -4.147 RESID 24 (S): HA 4.440 4.440 4.612 -0.172 RESID 24 (S): C 174.500 174.500 174.966 -0.466 RESID 24 (S): CA 58.200 58.200 57.935 0.265 RESID 24 (S): CB 63.800 63.800 63.658 0.142 RESID 24 (S): H 8.300 8.300 8.457 -0.157 RESID 25 (L): N 124.200 124.200 126.186 -1.986 RESID 25 (L): HA 4.430 4.430 4.384 0.046 RESID 25 (L): C 177.300 177.300 177.480 -0.180 RESID 25 (L): CA 55.100 55.100 55.225 -0.125 RESID 25 (L): CB 42.400 42.400 42.320 0.080 RESID 25 (L): H 8.320 8.320 8.613 -0.293 RESID 26 (S): N 118.100 118.100 115.465 2.635 RESID 26 (S): HA 4.780 4.780 4.874 -0.094 RESID 26 (S): C 172.500 172.500 172.426 0.074 RESID 26 (S): CA 56.400 56.400 55.511 0.889 RESID 26 (S): CB 63.300 63.300 63.828 -0.528 RESID 26 (S): H 8.330 8.330 7.724 0.606 RESID 27 (P): HA 4.470 4.470 4.485 -0.015 RESID 27 (P): C 176.600 176.600 176.635 -0.035 RESID 27 (P): CA 63.000 63.000 62.839 0.161 RESID 27 (P): CB 32.400 32.400 30.982 1.418 RESID 28 (K): N 122.600 122.600 126.062 -3.462 RESID 28 (K): HA 4.220 4.220 4.405 -0.185 RESID 28 (K): C 175.600 175.600 176.094 -0.494 RESID 28 (K): CA 56.500 56.500 56.336 0.164 RESID 28 (K): CB 33.100 33.100 32.981 0.119 RESID 28 (K): H 8.410 8.410 8.159 0.251 RESID 29 (K): N 123.700 123.700 121.294 2.406 RESID 29 (K): HA 4.320 4.320 4.417 -0.097 RESID 29 (K): C 175.800 175.800 175.469 0.331 RESID 29 (K): CA 55.300 55.300 54.532 0.768 RESID 29 (K): CB 33.900 33.900 33.692 0.208 RESID 29 (K): H 8.290 8.290 8.243 0.047 RESID 30 (V): N 122.800 122.800 121.749 1.051 RESID 30 (V): HA 3.830 3.830 3.702 0.128 RESID 30 (V): C 174.400 174.400 175.678 -1.278 RESID 30 (V): CA 62.200 62.200 62.495 -0.295 RESID 30 (V): CB 33.400 33.400 32.349 1.051 RESID 30 (V): H 8.010 8.010 8.052 -0.042 RESID 31 (D): N 126.200 126.200 128.775 -2.575 RESID 31 (D): HA 4.820 4.820 4.587 0.233 RESID 31 (D): C 176.800 176.800 175.349 1.451 RESID 31 (D): CA 52.200 52.200 53.939 -1.739 RESID 31 (D): CB 41.000 41.000 40.428 0.572 RESID 31 (D): H 8.580 8.580 8.450 0.130 RESID 32 (C): N 121.600 121.600 124.700 -3.100 RESID 32 (C): HA 5.050 5.050 4.795 0.255 RESID 32 (C): C 176.800 176.800 175.767 1.033 RESID 32 (C): CA 53.400 53.400 58.285 -4.885 RESID 32 (C): CB 33.400 33.400 27.532 5.868 RESID 32 (C): H 9.070 9.070 8.505 0.565 RESID 33 (S): N 118.000 118.000 117.946 0.054 RESID 33 (S): HA 4.030 4.030 4.244 -0.214 RESID 33 (S): C 177.100 177.100 176.314 0.786 RESID 33 (S): CA 62.400 62.400 61.687 0.713 RESID 33 (S): CB 62.600 62.600 63.087 -0.487 RESID 33 (S): H 8.760 8.760 7.921 0.839 RESID 34 (I): N 117.700 117.700 117.968 -0.268 RESID 34 (I): HA 3.990 3.990 3.840 0.150 RESID 34 (I): C 176.600 176.600 176.218 0.382 RESID 34 (I): CA 63.500 63.500 63.951 -0.451 RESID 34 (I): CB 37.400 37.400 37.569 -0.169 RESID 34 (I): H 7.200 7.200 8.637 -1.437 RESID 35 (Y): N 118.000 118.000 117.295 0.705 RESID 35 (Y): HA 4.610 4.610 4.924 -0.314 RESID 35 (Y): C 176.300 176.300 177.308 -1.008 RESID 35 (Y): CA 58.800 58.800 58.525 0.275 RESID 35 (Y): CB 37.600 37.600 38.813 -1.213 RESID 35 (Y): H 7.470 7.470 7.414 0.056 RESID 36 (K): N 119.200 119.200 119.181 0.019 RESID 36 (K): HA 4.230 4.230 4.133 0.097 RESID 36 (K): C 176.300 176.300 176.902 -0.602 RESID 36 (K): CA 58.700 58.700 58.605 0.095 RESID 36 (K): CB 32.300 32.300 32.181 0.119 RESID 36 (K): H 7.590 7.590 7.444 0.146 RESID 37 (K): N 115.100 115.100 116.168 -1.068 RESID 37 (K): HA 4.150 4.150 4.097 0.053 RESID 37 (K): C 175.500 175.500 176.835 -1.335 RESID 37 (K): CA 56.700 56.700 57.289 -0.589 RESID 37 (K): CB 31.700 31.700 31.852 -0.152 RESID 37 (K): H 7.410 7.410 7.909 -0.499 RESID 38 (Y): N 120.200 120.200 119.566 0.634 RESID 38 (Y): HA 4.810 4.810 4.708 0.102 RESID 38 (Y): C 173.600 173.600 174.108 -0.508 RESID 38 (Y): CA 56.500 56.500 55.502 0.998 RESID 38 (Y): CB 38.200 38.200 37.594 0.606 RESID 38 (Y): H 7.390 7.390 7.648 -0.258 RESID 39 (P): HA 4.580 4.580 4.419 0.161 RESID 39 (P): C 179.000 179.000 176.225 2.775 RESID 39 (P): CA 63.100 63.100 62.869 0.231 RESID 39 (P): CB 31.700 31.700 32.548 -0.848 RESID 40 (V): N 123.200 123.200 118.718 4.482 RESID 40 (V): HA 4.020 4.020 3.913 0.107 RESID 40 (V): C 176.400 176.400 177.651 -1.251 RESID 40 (V): CA 64.700 64.700 65.076 -0.376 RESID 40 (V): CB 32.000 32.000 32.006 -0.006 RESID 40 (V): H 8.400 8.400 8.363 0.037 RESID 41 (V): N 110.600 110.600 111.196 -0.596 RESID 41 (V): HA 4.210 4.210 4.270 -0.060 RESID 41 (V): C 175.600 175.600 175.540 0.060 RESID 41 (V): CA 61.500 61.500 62.944 -1.444 RESID 41 (V): CB 31.800 31.800 31.453 0.347 RESID 41 (V): H 7.140 7.140 7.752 -0.612 RESID 42 (A): N 126.600 126.600 124.618 1.982 RESID 42 (A): HA 4.490 4.490 4.678 -0.188 RESID 42 (A): C 175.700 175.700 175.724 -0.024 RESID 42 (A): CA 51.400 51.400 51.161 0.239 RESID 42 (A): CB 19.100 19.100 19.014 0.086 RESID 42 (A): H 8.280 8.280 7.941 0.339 RESID 43 (I): N 123.300 123.300 124.047 -0.747 RESID 43 (I): HA 3.840 3.840 4.313 -0.473 RESID 43 (I): C 174.900 174.900 173.699 1.201 RESID 43 (I): CA 59.500 59.500 57.755 1.745 RESID 43 (I): CB 39.000 39.000 40.358 -1.358 RESID 43 (I): H 7.970 7.970 7.960 0.010 RESID 44 (P): HA 4.480 4.480 4.344 0.136 RESID 44 (P): C 175.900 175.900 175.595 0.305 RESID 44 (P): CA 61.800 61.800 62.563 -0.763 RESID 44 (P): CB 30.400 30.400 31.645 -1.245 RESID 45 (C): N 120.500 120.500 121.530 -1.030 RESID 45 (C): HA 5.390 5.390 4.568 0.822 RESID 45 (C): CA 49.900 49.900 56.451 -6.551 RESID 45 (C): CB 35.400 35.400 28.269 7.131 RESID 45 (C): H 8.290 8.290 8.364 -0.074 RESID 46 (P): HA 4.650 4.650 4.548 0.102 RESID 46 (P): C 177.000 177.000 176.395 0.605 RESID 46 (P): CA 62.400 62.400 62.897 -0.497 RESID 46 (P): CB 32.900 32.900 32.356 0.544 RESID 47 (I): N 116.600 116.600 113.619 2.981 RESID 47 (I): HA 4.360 4.360 4.374 -0.014 RESID 47 (I): C 176.200 176.200 175.673 0.527 RESID 47 (I): CA 61.300 61.300 61.488 -0.188 RESID 47 (I): CB 38.000 38.000 37.789 0.210 RESID 47 (I): H 8.590 8.590 8.184 0.406 RESID 48 (T): N 114.700 114.700 117.483 -2.783 RESID 48 (T): HA 3.890 3.890 4.439 -0.549 RESID 48 (T): C 173.200 173.200 173.061 0.139 RESID 48 (T): CA 62.600 62.600 61.375 1.225 RESID 48 (T): CB 70.000 70.000 69.779 0.221 RESID 48 (T): H 7.130 7.130 7.435 -0.305 RESID 49 (Y): N 129.100 129.100 128.296 0.804 RESID 49 (Y): HA 4.960 4.960 4.627 0.333 RESID 49 (Y): C 173.900 173.900 174.511 -0.611 RESID 49 (Y): CA 57.600 57.600 58.276 -0.676 RESID 49 (Y): CB 38.000 38.000 39.374 -1.374 RESID 49 (Y): H 9.020 9.020 8.683 0.337 RESID 50 (L): N 131.700 131.700 130.060 1.640 RESID 50 (L): HA 4.560 4.560 4.886 -0.326 RESID 50 (L): C 172.200 172.200 174.508 -2.308 RESID 50 (L): CA 52.600 52.600 51.566 1.034 RESID 50 (L): CB 42.900 42.900 44.660 -1.760 RESID 50 (L): H 8.600 8.600 8.673 -0.073 RESID 51 (P): HA 4.440 4.440 4.686 -0.246 RESID 51 (P): C 176.800 176.800 176.288 0.512 RESID 51 (P): CA 62.700 62.700 62.704 -0.004 RESID 51 (P): CB 32.900 32.900 31.324 1.576 RESID 52 (V): N 110.700 110.700 118.709 -8.009 RESID 52 (V): HA 4.720 4.720 4.664 0.056 RESID 52 (V): C 172.600 172.600 173.993 -1.393 RESID 52 (V): CA 59.600 59.600 59.597 0.003 RESID 52 (V): CB 35.700 35.700 35.182 0.518 RESID 52 (V): H 8.230 8.230 8.421 -0.191 RESID 53 (C): N 122.200 122.200 121.912 0.288 RESID 53 (C): HA 5.090 5.090 5.246 -0.156 RESID 53 (C): C 175.600 175.600 174.879 0.721 RESID 53 (C): CA 54.500 54.500 56.083 -1.583 RESID 53 (C): CB 39.300 39.300 28.633 10.667 RESID 53 (C): H 8.550 8.550 8.344 0.206 RESID 54 (G): N 115.900 115.900 113.788 2.112 RESID 54 (G): C 174.500 174.500 175.141 -0.641 RESID 54 (G): CA 44.700 44.700 44.010 0.690 RESID 54 (G): H 9.060 9.060 9.172 -0.112 RESID 55 (S): N 113.400 113.400 116.852 -3.452 RESID 55 (S): HA 3.760 3.760 3.988 -0.228 RESID 55 (S): C 173.300 173.300 174.460 -1.160 RESID 55 (S): CA 60.400 60.400 60.868 -0.468 RESID 55 (S): CB 62.300 62.300 63.026 -0.726 RESID 55 (S): H 9.270 9.270 8.606 0.664 RESID 56 (D): N 121.100 121.100 119.381 1.719 RESID 56 (D): HA 4.340 4.340 4.690 -0.350 RESID 56 (D): C 175.600 175.600 175.777 -0.177 RESID 56 (D): CA 53.100 53.100 53.542 -0.442 RESID 56 (D): CB 39.600 39.600 40.824 -1.224 RESID 56 (D): H 9.150 9.150 7.975 1.175 RESID 57 (Y): N 116.100 116.100 113.902 2.198 RESID 57 (Y): HA 4.010 4.010 4.107 -0.097 RESID 57 (Y): C 174.700 174.700 174.340 0.360 RESID 57 (Y): CA 61.000 61.000 59.541 1.459 RESID 57 (Y): CB 34.300 34.300 35.522 -1.222 RESID 57 (Y): H 8.630 8.630 7.573 1.057 RESID 58 (I): N 120.700 120.700 121.094 -0.394 RESID 58 (I): HA 4.010 4.010 4.298 -0.288 RESID 58 (I): C 174.900 174.900 175.329 -0.429 RESID 58 (I): CA 59.300 59.300 59.083 0.217 RESID 58 (I): CB 37.600 37.600 40.120 -2.520 RESID 58 (I): H 7.480 7.480 7.417 0.063 RESID 59 (T): N 123.700 123.700 122.878 0.822 RESID 59 (T): HA 4.670 4.670 4.878 -0.207 RESID 59 (T): C 174.800 174.800 173.864 0.936 RESID 59 (T): CA 62.700 62.700 62.233 0.467 RESID 59 (T): CB 68.900 68.900 69.480 -0.580 RESID 59 (T): H 8.090 8.090 8.366 -0.276 RESID 60 (Y): N 129.700 129.700 124.951 4.749 RESID 60 (Y): HA 4.410 4.410 4.648 -0.238 RESID 60 (Y): C 177.200 177.200 176.689 0.511 RESID 60 (Y): CA 58.200 58.200 57.074 1.126 RESID 60 (Y): CB 41.800 41.800 40.797 1.003 RESID 60 (Y): H 9.550 9.550 9.137 0.413 RESID 61 (G): N 107.800 107.800 108.982 -1.182 RESID 61 (G): C 172.800 172.800 172.624 0.176 RESID 61 (G): CA 47.700 47.700 46.063 1.637 RESID 61 (G): H 9.310 9.310 8.997 0.313 RESID 62 (N): N 104.600 104.600 113.708 -9.108 RESID 62 (N): HA 4.950 4.950 5.152 -0.202 RESID 62 (N): C 176.700 176.700 175.045 1.655 RESID 62 (N): CA 52.500 52.500 51.729 0.771 RESID 62 (N): CB 39.900 39.900 39.987 -0.087 RESID 62 (N): H 7.380 7.380 7.806 -0.426 RESID 63 (E): N 118.300 118.300 119.890 -1.590 RESID 63 (E): HA 3.890 3.890 4.105 -0.215 RESID 63 (E): C 176.100 176.100 177.494 -1.394 RESID 63 (E): CA 59.700 59.700 59.414 0.286 RESID 63 (E): CB 29.800 29.800 28.630 1.170 RESID 63 (E): H 9.310 9.310 8.692 0.618 RESID 64 (C): N 121.400 121.400 121.136 0.264 RESID 64 (C): HA 3.370 3.370 3.643 -0.273 RESID 64 (C): C 177.700 177.700 176.099 1.601 RESID 64 (C): CA 60.100 60.100 61.691 -1.591 RESID 64 (C): CB 35.400 35.400 25.331 10.069 RESID 64 (C): H 8.270 8.270 8.261 0.009 RESID 65 (H): N 121.000 121.000 119.193 1.807 RESID 65 (H): HA 4.380 4.380 4.423 -0.043 RESID 65 (H): C 177.800 177.800 178.078 -0.278 RESID 65 (H): CA 59.700 59.700 59.061 0.639 RESID 65 (H): CB 29.500 29.500 29.304 0.196 RESID 65 (H): H 8.120 8.120 8.096 0.024 RESID 66 (L): N 122.300 122.300 121.496 0.804 RESID 66 (L): HA 2.850 2.850 3.153 -0.303 RESID 66 (L): C 178.300 178.300 178.283 0.017 RESID 66 (L): CA 58.500 58.500 57.361 1.139 RESID 66 (L): CB 40.600 40.600 41.126 -0.526 RESID 66 (L): H 7.630 7.630 7.745 -0.115 RESID 67 (C): N 117.500 117.500 119.321 -1.821 RESID 67 (C): HA 4.440 4.440 3.962 0.478 RESID 67 (C): C 176.700 176.700 176.680 0.020 RESID 67 (C): CA 56.200 56.200 63.119 -6.919 RESID 67 (C): CB 35.100 35.100 25.877 9.223 RESID 67 (C): H 8.960 8.960 8.358 0.602 RESID 68 (T): N 118.000 118.000 116.650 1.350 RESID 68 (T): HA 3.800 3.800 3.934 -0.134 RESID 68 (T): C 175.400 175.400 176.589 -1.189 RESID 68 (T): CA 67.600 67.600 66.025 1.575 RESID 68 (T): CB 68.800 68.800 68.043 0.757 RESID 68 (T): H 8.330 8.330 8.343 -0.013 RESID 69 (E): N 121.300 121.300 121.597 -0.297 RESID 69 (E): HA 4.260 4.260 4.110 0.150 RESID 69 (E): C 180.000 180.000 178.610 1.390 RESID 69 (E): CA 58.200 58.200 58.703 -0.503 RESID 69 (E): CB 28.600 28.600 29.035 -0.435 RESID 69 (E): H 7.070 7.070 7.858 -0.788 RESID 70 (S): N 117.100 117.100 116.559 0.541 RESID 70 (S): HA 4.030 4.030 4.202 -0.172 RESID 70 (S): C 177.800 177.800 176.533 1.267 RESID 70 (S): CA 62.400 62.400 62.024 0.376 RESID 70 (S): CB 64.900 64.900 62.884 2.016 RESID 70 (S): H 9.040 9.040 8.050 0.990 RESID 71 (L): N 119.100 119.100 121.095 -1.995 RESID 71 (L): HA 4.200 4.200 4.038 0.162 RESID 71 (L): C 181.400 181.400 179.457 1.943 RESID 71 (L): CA 57.900 57.900 57.799 0.101 RESID 71 (L): CB 41.300 41.300 41.577 -0.277 RESID 71 (L): H 8.540 8.540 8.357 0.183 RESID 72 (K): N 121.700 121.700 121.299 0.401 RESID 72 (K): HA 4.040 4.040 4.019 0.021 RESID 72 (K): C 177.600 177.600 178.092 -0.492 RESID 72 (K): CA 59.800 59.800 58.995 0.805 RESID 72 (K): CB 33.100 33.100 32.370 0.730 RESID 72 (K): H 8.380 8.380 8.372 0.008 RESID 73 (S): N 111.300 111.300 112.892 -1.592 RESID 73 (S): HA 4.600 4.600 4.638 -0.038 RESID 73 (S): C 175.300 175.300 173.394 1.906 RESID 73 (S): CA 58.300 58.300 58.492 -0.192 RESID 73 (S): CB 64.700 64.700 63.600 1.100 RESID 73 (S): H 8.150 8.150 8.251 -0.101 RESID 74 (N): N 120.000 120.000 118.291 1.709 RESID 74 (N): HA 4.510 4.510 4.386 0.124 RESID 74 (N): C 175.600 175.600 175.362 0.238 RESID 74 (N): CA 54.500 54.500 54.352 0.148 RESID 74 (N): CB 37.100 37.100 36.924 0.176 RESID 74 (N): H 8.070 8.070 8.222 -0.152 RESID 75 (G): N 103.900 103.900 103.020 0.880 RESID 75 (G): C 174.700 174.700 174.725 -0.025 RESID 75 (G): CA 45.000 45.000 44.981 0.019 RESID 75 (G): H 8.970 8.970 8.533 0.437 RESID 76 (R): N 122.200 122.200 120.866 1.334 RESID 76 (R): HA 4.040 4.040 4.130 -0.090 RESID 76 (R): C 177.200 177.200 175.934 1.266 RESID 76 (R): CA 59.200 59.200 58.403 0.797 RESID 76 (R): CB 30.400 30.400 30.839 -0.439 RESID 76 (R): H 7.600 7.600 7.829 -0.229 RESID 77 (V): N 117.000 117.000 117.966 -0.966 RESID 77 (V): HA 3.710 3.710 4.249 -0.539 RESID 77 (V): C 174.500 174.500 174.214 0.286 RESID 77 (V): CA 63.200 63.200 60.542 2.658 RESID 77 (V): CB 32.800 32.800 33.429 -0.629 RESID 77 (V): H 7.340 7.340 8.001 -0.661 RESID 78 (Q): N 125.000 125.000 125.048 -0.048 RESID 78 (Q): HA 4.480 4.480 4.639 -0.159 RESID 78 (Q): C 174.900 174.900 174.562 0.338 RESID 78 (Q): CA 52.800 52.800 53.393 -0.593 RESID 78 (Q): CB 32.600 32.600 32.640 -0.040 RESID 78 (Q): H 8.510 8.510 8.486 0.024 RESID 79 (F): N 121.400 121.400 121.441 -0.041 RESID 79 (F): HA 3.950 3.950 4.397 -0.447 RESID 79 (F): C 173.900 173.900 175.062 -1.162 RESID 79 (F): CA 60.300 60.300 59.133 1.167 RESID 79 (F): CB 39.900 39.900 38.892 1.008 RESID 79 (F): H 9.050 9.050 8.641 0.409 RESID 80 (L): N 128.900 128.900 129.011 -0.111 RESID 80 (L): HA 4.520 4.520 4.172 0.348 RESID 80 (L): C 175.700 175.700 175.165 0.535 RESID 80 (L): CA 56.000 56.000 55.464 0.536 RESID 80 (L): CB 44.400 44.400 43.369 1.031 RESID 80 (L): H 8.270 8.270 8.536 -0.266 RESID 81 (H): N 107.500 107.500 109.485 -1.985 RESID 81 (H): HA 4.370 4.370 4.450 -0.080 RESID 81 (H): C 172.000 172.000 172.348 -0.348 RESID 81 (H): CA 55.100 55.100 53.737 1.363 RESID 81 (H): CB 29.700 29.700 31.224 -1.524 RESID 81 (H): H 6.860 6.860 7.017 -0.157 RESID 82 (D): N 120.900 120.900 120.123 0.777 RESID 82 (D): HA 4.900 4.900 4.564 0.336 RESID 82 (D): C 178.500 178.500 177.034 1.466 RESID 82 (D): CA 55.600 55.600 55.295 0.305 RESID 82 (D): CB 42.400 42.400 41.260 1.140 RESID 82 (D): H 9.330 9.330 8.488 0.842 RESID 83 (G): N 114.500 114.500 109.178 5.322 RESID 83 (G): C 170.400 170.400 174.001 -3.601 RESID 83 (G): CA 44.900 44.900 44.442 0.458 RESID 83 (G): H 8.330 8.330 8.056 0.274 RESID 84 (S): N 107.400 107.400 116.309 -8.909 RESID 84 (S): HA 4.140 4.140 4.229 -0.089 RESID 84 (S): C 176.400 176.400 175.638 0.762 RESID 84 (S): CA 58.300 58.300 59.097 -0.798 RESID 84 (S): CB 63.900 63.900 63.865 0.035 RESID 84 (S): H 7.870 7.870 8.450 -0.580 N HA C CA CB H RESID 22 (A): 1.751 -0.523 -0.113 -1.235 -0.159 -0.242 RESID 23 (A): 1.056 -0.222 1.645 0.881 -0.977 0.542 RESID 24 (S): -4.147 -0.172 -0.466 0.265 0.142 -0.157 RESID 25 (L): -1.986 0.046 -0.180 -0.125 0.080 -0.293 RESID 26 (S): 2.635 -0.094 0.074 0.889 -0.528 0.606 RESID 27 (P): ----- -0.015 -0.035 0.161 1.418 ----- RESID 28 (K): -3.462 -0.185 -0.494 0.164 0.119 0.251 RESID 29 (K): 2.406 -0.097 0.331 0.768 0.208 0.047 RESID 30 (V): 1.051 0.128 -1.278 -0.295 1.051 -0.042 RESID 31 (D): -2.575 0.233 1.451 -1.739 0.572 0.130 RESID 32 (C): -3.100 0.255 1.033 -4.885 5.868 0.565 RESID 33 (S): 0.054 -0.214 0.786 0.713 -0.487 0.839 RESID 34 (I): -0.268 0.150 0.382 -0.451 -0.169 -1.437 RESID 35 (Y): 0.705 -0.314 -1.008 0.275 -1.213 0.056 RESID 36 (K): 0.019 0.097 -0.602 0.095 0.119 0.146 RESID 37 (K): -1.068 0.053 -1.335 -0.589 -0.152 -0.499 RESID 38 (Y): 0.634 0.102 -0.508 0.998 0.606 -0.258 RESID 39 (P): ----- 0.161 2.775 0.231 -0.848 ----- RESID 40 (V): 4.482 0.107 -1.251 -0.376 -0.006 0.037 RESID 41 (V): -0.596 -0.060 0.060 -1.444 0.347 -0.612 RESID 42 (A): 1.982 -0.188 -0.024 0.239 0.086 0.339 RESID 43 (I): -0.747 -0.473 1.201 1.745 -1.358 0.010 RESID 44 (P): ----- 0.136 0.305 -0.763 -1.245 ----- RESID 45 (C): -1.030 0.822 ----- -6.551 7.131 -0.074 RESID 46 (P): ----- 0.102 0.605 -0.497 0.544 ----- RESID 47 (I): 2.981 -0.014 0.527 -0.188 0.210 0.406 RESID 48 (T): -2.783 -0.549 0.139 1.225 0.221 -0.305 RESID 49 (Y): 0.804 0.333 -0.611 -0.676 -1.374 0.337 RESID 50 (L): 1.640 -0.326 -2.308 1.034 -1.760 -0.073 RESID 51 (P): ----- -0.246 0.512 -0.004 1.576 ----- RESID 52 (V): -8.009 0.056 -1.393 0.003 0.518 -0.191 RESID 53 (C): 0.288 -0.156 0.721 -1.583 10.667 0.206 RESID 54 (G): 2.112 ----- -0.641 0.690 ----- -0.112 RESID 55 (S): -3.452 -0.228 -1.160 -0.468 -0.726 0.664 RESID 56 (D): 1.719 -0.350 -0.177 -0.442 -1.224 1.175 RESID 57 (Y): 2.198 -0.097 0.360 1.459 -1.222 1.057 RESID 58 (I): -0.394 -0.288 -0.429 0.217 -2.520 0.063 RESID 59 (T): 0.822 -0.207 0.936 0.467 -0.580 -0.276 RESID 60 (Y): 4.749 -0.238 0.511 1.126 1.003 0.413 RESID 61 (G): -1.182 ----- 0.176 1.637 ----- 0.313 RESID 62 (N): -9.108 -0.202 1.655 0.771 -0.087 -0.426 RESID 63 (E): -1.590 -0.215 -1.394 0.286 1.170 0.618 RESID 64 (C): 0.264 -0.273 1.601 -1.591 10.069 0.009 RESID 65 (H): 1.807 -0.043 -0.278 0.639 0.196 0.024 RESID 66 (L): 0.804 -0.303 0.017 1.139 -0.526 -0.115 RESID 67 (C): -1.821 0.478 0.020 -6.919 9.223 0.602 RESID 68 (T): 1.350 -0.134 -1.189 1.575 0.757 -0.013 RESID 69 (E): -0.297 0.150 1.390 -0.503 -0.435 -0.788 RESID 70 (S): 0.541 -0.172 1.267 0.376 2.016 0.990 RESID 71 (L): -1.995 0.162 1.943 0.101 -0.277 0.183 RESID 72 (K): 0.401 0.021 -0.492 0.805 0.730 0.008 RESID 73 (S): -1.592 -0.038 1.906 -0.192 1.100 -0.101 RESID 74 (N): 1.709 0.124 0.238 0.148 0.176 -0.152 RESID 75 (G): 0.880 ----- -0.025 0.019 ----- 0.437 RESID 76 (R): 1.334 -0.090 1.266 0.797 -0.439 -0.229 RESID 77 (V): -0.966 -0.539 0.286 2.658 -0.629 -0.661 RESID 78 (Q): -0.048 -0.159 0.338 -0.593 -0.040 0.024 RESID 79 (F): -0.041 -0.447 -1.162 1.167 1.008 0.409 RESID 80 (L): -0.111 0.348 0.535 0.536 1.031 -0.266 RESID 81 (H): -1.985 -0.080 -0.348 1.363 -1.524 -0.157 RESID 82 (D): 0.777 0.336 1.466 0.305 1.140 0.842 RESID 83 (G): 5.322 ----- -3.601 0.458 ----- 0.274 RESID 84 (S): -8.909 -0.089 0.762 -0.798 0.035 -0.580 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 59 Average Difference: 0.230 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 68 Average Difference: 0.039 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 63 Average Difference: -0.118 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 64 Average Difference: 0.059 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 2.683 ppm Count: 60 Average Difference: -0.660 +/- 2.622 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 59 Average Difference: -0.088 +/- 0.477 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 21 (E): N 121.800 121.800 124.873 -3.073 RESID 21 (E): HA 4.390 4.390 4.179 0.211 RESID 21 (E): C 176.100 176.100 175.974 0.126 RESID 21 (E): CA 56.200 56.200 58.049 -1.849 RESID 21 (E): CB 30.300 30.300 30.277 0.023 RESID 21 (E): H 8.860 8.860 9.054 -0.194 RESID 22 (A): N 126.000 126.000 120.211 5.789 RESID 22 (A): HA 4.270 4.270 4.582 -0.312 RESID 22 (A): C 177.700 177.700 176.954 0.746 RESID 22 (A): CA 52.600 52.600 51.512 1.088 RESID 22 (A): CB 19.100 19.100 20.298 -1.198 RESID 22 (A): H 8.550 8.550 7.411 1.139 RESID 23 (A): N 123.600 123.600 121.978 1.622 RESID 23 (A): HA 4.310 4.310 4.233 0.077 RESID 23 (A): C 177.900 177.900 176.964 0.936 RESID 23 (A): CA 52.600 52.600 52.727 -0.127 RESID 23 (A): CB 19.100 19.100 18.569 0.531 RESID 23 (A): H 8.400 8.400 8.602 -0.202 RESID 24 (S): N 115.100 115.100 111.298 3.802 RESID 24 (S): HA 4.440 4.440 4.271 0.169 RESID 24 (S): C 174.500 174.500 174.413 0.087 RESID 24 (S): CA 58.200 58.200 58.970 -0.770 RESID 24 (S): CB 63.800 63.800 62.915 0.885 RESID 24 (S): H 8.300 8.300 7.702 0.598 RESID 25 (L): N 124.200 124.200 121.194 3.006 RESID 25 (L): HA 4.430 4.430 4.439 -0.009 RESID 25 (L): C 177.300 177.300 176.348 0.952 RESID 25 (L): CA 55.100 55.100 57.445 -2.345 RESID 25 (L): CB 42.400 42.400 41.942 0.458 RESID 25 (L): H 8.320 8.320 8.378 -0.058 RESID 26 (S): N 118.100 118.100 112.581 5.519 RESID 26 (S): HA 4.780 4.780 4.731 0.049 RESID 26 (S): C 172.500 172.500 172.019 0.481 RESID 26 (S): CA 56.400 56.400 56.217 0.183 RESID 26 (S): CB 63.300 63.300 64.600 -1.300 RESID 26 (S): H 8.330 8.330 7.558 0.772 RESID 27 (P): HA 4.470 4.470 4.389 0.081 RESID 27 (P): C 176.600 176.600 176.300 0.300 RESID 27 (P): CA 63.000 63.000 63.041 -0.041 RESID 27 (P): CB 32.400 32.400 31.919 0.482 RESID 28 (K): N 122.600 122.600 124.921 -2.321 RESID 28 (K): HA 4.220 4.220 4.452 -0.232 RESID 28 (K): C 175.600 175.600 175.842 -0.242 RESID 28 (K): CA 56.500 56.500 55.242 1.258 RESID 28 (K): CB 33.100 33.100 34.307 -1.207 RESID 28 (K): H 8.410 8.410 8.243 0.167 RESID 29 (K): N 123.700 123.700 121.442 2.258 RESID 29 (K): HA 4.320 4.320 3.597 0.723 RESID 29 (K): C 175.800 175.800 175.842 -0.042 RESID 29 (K): CA 55.300 55.300 54.435 0.865 RESID 29 (K): CB 33.900 33.900 33.321 0.579 RESID 29 (K): H 8.290 8.290 8.346 -0.056 RESID 30 (V): N 122.800 122.800 120.640 2.160 RESID 30 (V): HA 3.830 3.830 3.775 0.055 RESID 30 (V): C 174.400 174.400 175.262 -0.862 RESID 30 (V): CA 62.200 62.200 62.529 -0.329 RESID 30 (V): CB 33.400 33.400 32.367 1.033 RESID 30 (V): H 8.010 8.010 7.922 0.088 RESID 31 (D): N 126.200 126.200 128.731 -2.531 RESID 31 (D): HA 4.820 4.820 4.592 0.228 RESID 31 (D): C 176.800 176.800 175.851 0.949 RESID 31 (D): CA 52.200 52.200 54.353 -2.153 RESID 31 (D): CB 41.000 41.000 40.297 0.703 RESID 31 (D): H 8.580 8.580 8.547 0.033 RESID 32 (C): N 121.600 121.600 124.572 -2.972 RESID 32 (C): HA 5.050 5.050 4.696 0.354 RESID 32 (C): C 176.800 176.800 175.876 0.924 RESID 32 (C): CA 53.400 53.400 58.628 -5.228 RESID 32 (C): CB 33.400 33.400 27.237 6.163 RESID 32 (C): H 9.070 9.070 8.391 0.679 RESID 33 (S): N 118.000 118.000 117.435 0.565 RESID 33 (S): HA 4.030 4.030 4.067 -0.037 RESID 33 (S): C 177.100 177.100 175.659 1.441 RESID 33 (S): CA 62.400 62.400 62.086 0.314 RESID 33 (S): CB 62.600 62.600 62.864 -0.264 RESID 33 (S): H 8.760 8.760 8.110 0.650 RESID 34 (I): N 117.700 117.700 115.079 2.621 RESID 34 (I): HA 3.990 3.990 3.783 0.207 RESID 34 (I): C 176.600 176.600 176.094 0.506 RESID 34 (I): CA 63.500 63.500 62.918 0.582 RESID 34 (I): CB 37.400 37.400 37.718 -0.318 RESID 34 (I): H 7.200 7.200 7.488 -0.288 RESID 35 (Y): N 118.000 118.000 117.703 0.297 RESID 35 (Y): HA 4.610 4.610 4.430 0.180 RESID 35 (Y): C 176.300 176.300 177.855 -1.555 RESID 35 (Y): CA 58.800 58.800 59.394 -0.594 RESID 35 (Y): CB 37.600 37.600 39.030 -1.430 RESID 35 (Y): H 7.470 7.470 7.703 -0.233 RESID 36 (K): N 119.200 119.200 119.677 -0.477 RESID 36 (K): HA 4.230 4.230 4.112 0.118 RESID 36 (K): C 176.300 176.300 177.200 -0.900 RESID 36 (K): CA 58.700 58.700 58.793 -0.093 RESID 36 (K): CB 32.300 32.300 31.960 0.340 RESID 36 (K): H 7.590 7.590 7.802 -0.212 RESID 37 (K): N 115.100 115.100 117.206 -2.106 RESID 37 (K): HA 4.150 4.150 4.064 0.086 RESID 37 (K): C 175.500 175.500 176.458 -0.958 RESID 37 (K): CA 56.700 56.700 57.009 -0.309 RESID 37 (K): CB 31.700 31.700 32.703 -1.003 RESID 37 (K): H 7.410 7.410 7.695 -0.285 RESID 38 (Y): N 120.200 120.200 120.001 0.199 RESID 38 (Y): HA 4.810 4.810 4.755 0.055 RESID 38 (Y): C 173.600 173.600 173.862 -0.262 RESID 38 (Y): CA 56.500 56.500 54.399 2.101 RESID 38 (Y): CB 38.200 38.200 37.361 0.839 RESID 38 (Y): H 7.390 7.390 7.542 -0.152 RESID 39 (P): HA 4.580 4.580 4.463 0.117 RESID 39 (P): C 179.000 179.000 177.379 1.621 RESID 39 (P): CA 63.100 63.100 62.539 0.561 RESID 39 (P): CB 31.700 31.700 32.747 -1.047 RESID 40 (V): N 123.200 123.200 120.151 3.049 RESID 40 (V): HA 4.020 4.020 3.846 0.174 RESID 40 (V): C 176.400 176.400 177.048 -0.648 RESID 40 (V): CA 64.700 64.700 64.597 0.103 RESID 40 (V): CB 32.000 32.000 31.840 0.160 RESID 40 (V): H 8.400 8.400 8.424 -0.024 RESID 41 (V): N 110.600 110.600 116.794 -6.194 RESID 41 (V): HA 4.210 4.210 4.076 0.134 RESID 41 (V): C 175.600 175.600 175.583 0.017 RESID 41 (V): CA 61.500 61.500 62.282 -0.782 RESID 41 (V): CB 31.800 31.800 32.077 -0.277 RESID 41 (V): H 7.140 7.140 7.572 -0.432 RESID 42 (A): N 126.600 126.600 123.952 2.648 RESID 42 (A): HA 4.490 4.490 4.599 -0.109 RESID 42 (A): C 175.700 175.700 175.814 -0.114 RESID 42 (A): CA 51.400 51.400 51.193 0.207 RESID 42 (A): CB 19.100 19.100 19.531 -0.431 RESID 42 (A): H 8.280 8.280 7.591 0.689 RESID 43 (I): N 123.300 123.300 124.523 -1.223 RESID 43 (I): HA 3.840 3.840 4.376 -0.536 RESID 43 (I): C 174.900 174.900 173.692 1.208 RESID 43 (I): CA 59.500 59.500 57.939 1.561 RESID 43 (I): CB 39.000 39.000 40.095 -1.095 RESID 43 (I): H 7.970 7.970 8.062 -0.092 RESID 44 (P): HA 4.480 4.480 4.379 0.101 RESID 44 (P): C 175.900 175.900 175.903 -0.003 RESID 44 (P): CA 61.800 61.800 62.467 -0.667 RESID 44 (P): CB 30.400 30.400 31.681 -1.281 RESID 45 (C): N 120.500 120.500 121.796 -1.296 RESID 45 (C): HA 5.390 5.390 4.697 0.693 RESID 45 (C): CA 49.900 49.900 56.126 -6.226 RESID 45 (C): CB 35.400 35.400 28.180 7.220 RESID 45 (C): H 8.290 8.290 8.325 -0.035 RESID 46 (P): HA 4.650 4.650 4.540 0.110 RESID 46 (P): C 177.000 177.000 176.418 0.582 RESID 46 (P): CA 62.400 62.400 62.856 -0.456 RESID 46 (P): CB 32.900 32.900 32.341 0.559 RESID 47 (I): N 116.600 116.600 114.240 2.360 RESID 47 (I): HA 4.360 4.360 4.142 0.218 RESID 47 (I): C 176.200 176.200 176.123 0.077 RESID 47 (I): CA 61.300 61.300 62.234 -0.934 RESID 47 (I): CB 38.000 38.000 37.707 0.293 RESID 47 (I): H 8.590 8.590 8.127 0.463 RESID 48 (T): N 114.700 114.700 116.393 -1.693 RESID 48 (T): HA 3.890 3.890 4.387 -0.497 RESID 48 (T): C 173.200 173.200 173.455 -0.255 RESID 48 (T): CA 62.600 62.600 62.474 0.126 RESID 48 (T): CB 70.000 70.000 69.487 0.513 RESID 48 (T): H 7.130 7.130 7.620 -0.490 RESID 49 (Y): N 129.100 129.100 125.518 3.582 RESID 49 (Y): HA 4.960 4.960 4.665 0.295 RESID 49 (Y): C 173.900 173.900 174.634 -0.734 RESID 49 (Y): CA 57.600 57.600 57.797 -0.197 RESID 49 (Y): CB 38.000 38.000 39.937 -1.937 RESID 49 (Y): H 9.020 9.020 8.494 0.526 RESID 50 (L): N 131.700 131.700 129.412 2.288 RESID 50 (L): HA 4.560 4.560 4.829 -0.269 RESID 50 (L): C 172.200 172.200 174.327 -2.127 RESID 50 (L): CA 52.600 52.600 51.742 0.858 RESID 50 (L): CB 42.900 42.900 44.231 -1.331 RESID 50 (L): H 8.600 8.600 8.585 0.015 RESID 51 (P): HA 4.440 4.440 4.647 -0.207 RESID 51 (P): C 176.800 176.800 176.145 0.655 RESID 51 (P): CA 62.700 62.700 62.604 0.096 RESID 51 (P): CB 32.900 32.900 31.285 1.615 RESID 52 (V): N 110.700 110.700 118.628 -7.928 RESID 52 (V): HA 4.720 4.720 4.481 0.239 RESID 52 (V): C 172.600 172.600 173.564 -0.964 RESID 52 (V): CA 59.600 59.600 59.349 0.251 RESID 52 (V): CB 35.700 35.700 34.861 0.839 RESID 52 (V): H 8.230 8.230 8.459 -0.229 RESID 53 (C): N 122.200 122.200 121.761 0.439 RESID 53 (C): HA 5.090 5.090 5.178 -0.088 RESID 53 (C): C 175.600 175.600 174.566 1.034 RESID 53 (C): CA 54.500 54.500 56.248 -1.748 RESID 53 (C): CB 39.300 39.300 29.209 10.091 RESID 53 (C): H 8.550 8.550 8.515 0.035 RESID 54 (G): N 115.900 115.900 113.099 2.801 RESID 54 (G): C 174.500 174.500 174.894 -0.394 RESID 54 (G): CA 44.700 44.700 43.854 0.846 RESID 54 (G): H 9.060 9.060 8.900 0.160 RESID 55 (S): N 113.400 113.400 115.635 -2.235 RESID 55 (S): HA 3.760 3.760 3.932 -0.172 RESID 55 (S): C 173.300 173.300 174.944 -1.644 RESID 55 (S): CA 60.400 60.400 60.798 -0.398 RESID 55 (S): CB 62.300 62.300 63.184 -0.885 RESID 55 (S): H 9.270 9.270 8.643 0.627 RESID 56 (D): N 121.100 121.100 120.884 0.216 RESID 56 (D): HA 4.340 4.340 4.625 -0.285 RESID 56 (D): C 175.600 175.600 175.573 0.027 RESID 56 (D): CA 53.100 53.100 53.707 -0.607 RESID 56 (D): CB 39.600 39.600 40.562 -0.963 RESID 56 (D): H 9.150 9.150 8.107 1.043 RESID 57 (Y): N 116.100 116.100 114.515 1.585 RESID 57 (Y): HA 4.010 4.010 4.177 -0.167 RESID 57 (Y): C 174.700 174.700 174.419 0.281 RESID 57 (Y): CA 61.000 61.000 59.070 1.930 RESID 57 (Y): CB 34.300 34.300 35.384 -1.084 RESID 57 (Y): H 8.630 8.630 7.507 1.123 RESID 58 (I): N 120.700 120.700 120.787 -0.087 RESID 58 (I): HA 4.010 4.010 4.289 -0.279 RESID 58 (I): C 174.900 174.900 175.350 -0.450 RESID 58 (I): CA 59.300 59.300 59.016 0.284 RESID 58 (I): CB 37.600 37.600 39.877 -2.277 RESID 58 (I): H 7.480 7.480 7.416 0.064 RESID 59 (T): N 123.700 123.700 123.013 0.687 RESID 59 (T): HA 4.670 4.670 4.753 -0.083 RESID 59 (T): C 174.800 174.800 173.496 1.304 RESID 59 (T): CA 62.700 62.700 62.512 0.188 RESID 59 (T): CB 68.900 68.900 69.724 -0.824 RESID 59 (T): H 8.090 8.090 8.323 -0.233 RESID 60 (Y): N 129.700 129.700 125.374 4.326 RESID 60 (Y): HA 4.410 4.410 4.656 -0.246 RESID 60 (Y): C 177.200 177.200 176.601 0.599 RESID 60 (Y): CA 58.200 58.200 57.083 1.117 RESID 60 (Y): CB 41.800 41.800 41.081 0.719 RESID 60 (Y): H 9.550 9.550 9.152 0.398 RESID 61 (G): N 107.800 107.800 108.251 -0.451 RESID 61 (G): C 172.800 172.800 172.590 0.210 RESID 61 (G): CA 47.700 47.700 45.584 2.115 RESID 61 (G): H 9.310 9.310 8.982 0.328 RESID 62 (N): N 104.600 104.600 113.134 -8.534 RESID 62 (N): HA 4.950 4.950 4.982 -0.032 RESID 62 (N): C 176.700 176.700 175.098 1.602 RESID 62 (N): CA 52.500 52.500 51.901 0.599 RESID 62 (N): CB 39.900 39.900 39.365 0.535 RESID 62 (N): H 7.380 7.380 7.693 -0.313 RESID 63 (E): N 118.300 118.300 119.279 -0.979 RESID 63 (E): HA 3.890 3.890 3.897 -0.007 RESID 63 (E): C 176.100 176.100 177.427 -1.327 RESID 63 (E): CA 59.700 59.700 59.532 0.168 RESID 63 (E): CB 29.800 29.800 29.094 0.706 RESID 63 (E): H 9.310 9.310 8.622 0.688 RESID 64 (C): N 121.400 121.400 120.575 0.825 RESID 64 (C): HA 3.370 3.370 3.305 0.065 RESID 64 (C): C 177.700 177.700 176.776 0.924 RESID 64 (C): CA 60.100 60.100 61.880 -1.780 RESID 64 (C): CB 35.400 35.400 25.374 10.026 RESID 64 (C): H 8.270 8.270 7.698 0.572 RESID 65 (H): N 121.000 121.000 119.096 1.904 RESID 65 (H): HA 4.380 4.380 4.287 0.093 RESID 65 (H): C 177.800 177.800 177.471 0.329 RESID 65 (H): CA 59.700 59.700 59.049 0.651 RESID 65 (H): CB 29.500 29.500 29.217 0.283 RESID 65 (H): H 8.120 8.120 7.701 0.419 RESID 66 (L): N 122.300 122.300 121.006 1.294 RESID 66 (L): HA 2.850 2.850 3.098 -0.248 RESID 66 (L): C 178.300 178.300 178.380 -0.080 RESID 66 (L): CA 58.500 58.500 57.533 0.967 RESID 66 (L): CB 40.600 40.600 41.360 -0.760 RESID 66 (L): H 7.630 7.630 7.781 -0.151 RESID 67 (C): N 117.500 117.500 118.128 -0.628 RESID 67 (C): HA 4.440 4.440 3.907 0.533 RESID 67 (C): C 176.700 176.700 176.767 -0.067 RESID 67 (C): CA 56.200 56.200 62.588 -6.388 RESID 67 (C): CB 35.100 35.100 24.939 10.161 RESID 67 (C): H 8.960 8.960 8.543 0.417 RESID 68 (T): N 118.000 118.000 117.346 0.654 RESID 68 (T): HA 3.800 3.800 3.900 -0.100 RESID 68 (T): C 175.400 175.400 176.745 -1.345 RESID 68 (T): CA 67.600 67.600 67.505 0.094 RESID 68 (T): CB 68.800 68.800 68.182 0.618 RESID 68 (T): H 8.330 8.330 8.262 0.068 RESID 69 (E): N 121.300 121.300 120.516 0.784 RESID 69 (E): HA 4.260 4.260 4.062 0.198 RESID 69 (E): C 180.000 180.000 178.949 1.051 RESID 69 (E): CA 58.200 58.200 59.000 -0.800 RESID 69 (E): CB 28.600 28.600 28.910 -0.310 RESID 69 (E): H 7.070 7.070 7.820 -0.750 RESID 70 (S): N 117.100 117.100 116.499 0.601 RESID 70 (S): HA 4.030 4.030 4.323 -0.293 RESID 70 (S): C 177.800 177.800 176.748 1.052 RESID 70 (S): CA 62.400 62.400 61.714 0.686 RESID 70 (S): CB 64.900 64.900 62.975 1.925 RESID 70 (S): H 9.040 9.040 8.160 0.880 RESID 71 (L): N 119.100 119.100 120.898 -1.798 RESID 71 (L): HA 4.200 4.200 4.061 0.139 RESID 71 (L): C 181.400 181.400 179.364 2.036 RESID 71 (L): CA 57.900 57.900 57.615 0.285 RESID 71 (L): CB 41.300 41.300 41.783 -0.483 RESID 71 (L): H 8.540 8.540 8.452 0.088 RESID 72 (K): N 121.700 121.700 120.981 0.719 RESID 72 (K): HA 4.040 4.040 4.064 -0.024 RESID 72 (K): C 177.600 177.600 177.905 -0.305 RESID 72 (K): CA 59.800 59.800 59.098 0.702 RESID 72 (K): CB 33.100 33.100 32.609 0.491 RESID 72 (K): H 8.380 8.380 8.463 -0.083 RESID 73 (S): N 111.300 111.300 112.104 -0.804 RESID 73 (S): HA 4.600 4.600 4.604 -0.004 RESID 73 (S): C 175.300 175.300 173.124 2.176 RESID 73 (S): CA 58.300 58.300 58.000 0.300 RESID 73 (S): CB 64.700 64.700 63.706 0.994 RESID 73 (S): H 8.150 8.150 7.948 0.202 RESID 74 (N): N 120.000 120.000 120.559 -0.559 RESID 74 (N): HA 4.510 4.510 4.371 0.139 RESID 74 (N): C 175.600 175.600 175.686 -0.086 RESID 74 (N): CA 54.500 54.500 54.005 0.495 RESID 74 (N): CB 37.100 37.100 37.125 -0.025 RESID 74 (N): H 8.070 8.070 7.739 0.331 RESID 75 (G): N 103.900 103.900 108.887 -4.987 RESID 75 (G): C 174.700 174.700 174.220 0.480 RESID 75 (G): CA 45.000 45.000 45.743 -0.743 RESID 75 (G): H 8.970 8.970 8.759 0.211 RESID 76 (R): N 122.200 122.200 120.140 2.060 RESID 76 (R): HA 4.040 4.040 4.090 -0.050 RESID 76 (R): C 177.200 177.200 176.020 1.180 RESID 76 (R): CA 59.200 59.200 58.857 0.343 RESID 76 (R): CB 30.400 30.400 30.789 -0.389 RESID 76 (R): H 7.600 7.600 7.478 0.122 RESID 77 (V): N 117.000 117.000 119.024 -2.024 RESID 77 (V): HA 3.710 3.710 4.699 -0.989 RESID 77 (V): C 174.500 174.500 174.220 0.280 RESID 77 (V): CA 63.200 63.200 60.817 2.383 RESID 77 (V): CB 32.800 32.800 32.285 0.515 RESID 77 (V): H 7.340 7.340 7.973 -0.633 RESID 78 (Q): N 125.000 125.000 128.004 -3.004 RESID 78 (Q): HA 4.480 4.480 4.760 -0.280 RESID 78 (Q): C 174.900 174.900 173.944 0.956 RESID 78 (Q): CA 52.800 52.800 52.966 -0.166 RESID 78 (Q): CB 32.600 32.600 33.045 -0.445 RESID 78 (Q): H 8.510 8.510 8.990 -0.480 RESID 79 (F): N 121.400 121.400 123.397 -1.997 RESID 79 (F): HA 3.950 3.950 4.392 -0.442 RESID 79 (F): C 173.900 173.900 175.003 -1.103 RESID 79 (F): CA 60.300 60.300 59.380 0.920 RESID 79 (F): CB 39.900 39.900 39.207 0.693 RESID 79 (F): H 9.050 9.050 8.716 0.334 RESID 80 (L): N 128.900 128.900 129.150 -0.250 RESID 80 (L): HA 4.520 4.520 4.368 0.152 RESID 80 (L): C 175.700 175.700 174.906 0.794 RESID 80 (L): CA 56.000 56.000 56.011 -0.012 RESID 80 (L): CB 44.400 44.400 43.663 0.737 RESID 80 (L): H 8.270 8.270 8.502 -0.232 RESID 81 (H): N 107.500 107.500 110.345 -2.845 RESID 81 (H): HA 4.370 4.370 4.536 -0.166 RESID 81 (H): C 172.000 172.000 172.665 -0.665 RESID 81 (H): CA 55.100 55.100 53.673 1.427 RESID 81 (H): CB 29.700 29.700 31.278 -1.578 RESID 81 (H): H 6.860 6.860 6.896 -0.036 RESID 82 (D): N 120.900 120.900 119.705 1.195 RESID 82 (D): HA 4.900 4.900 4.288 0.612 RESID 82 (D): C 178.500 178.500 176.177 2.323 RESID 82 (D): CA 55.600 55.600 54.497 1.103 RESID 82 (D): CB 42.400 42.400 41.809 0.591 RESID 82 (D): H 9.330 9.330 8.653 0.677 RESID 83 (G): N 114.500 114.500 108.910 5.590 RESID 83 (G): C 170.400 170.400 173.537 -3.137 RESID 83 (G): CA 44.900 44.900 44.565 0.335 RESID 83 (G): H 8.330 8.330 8.599 -0.269 RESID 84 (S): N 107.400 107.400 116.114 -8.714 RESID 84 (S): HA 4.140 4.140 4.337 -0.197 RESID 84 (S): C 176.400 176.400 175.442 0.958 RESID 84 (S): CA 58.300 58.300 59.206 -0.906 RESID 84 (S): CB 63.900 63.900 63.837 0.063 RESID 84 (S): H 7.870 7.870 8.065 -0.195 N HA C CA CB H RESID 22 (A): 5.789 -0.312 0.746 1.088 -1.198 1.139 RESID 23 (A): 1.622 0.077 0.936 -0.127 0.531 -0.202 RESID 24 (S): 3.802 0.169 0.087 -0.770 0.885 0.598 RESID 25 (L): 3.006 -0.009 0.952 -2.345 0.458 -0.058 RESID 26 (S): 5.519 0.049 0.481 0.183 -1.300 0.772 RESID 27 (P): ----- 0.081 0.300 -0.041 0.482 ----- RESID 28 (K): -2.321 -0.232 -0.242 1.258 -1.207 0.167 RESID 29 (K): 2.258 0.723 -0.042 0.865 0.579 -0.056 RESID 30 (V): 2.160 0.055 -0.862 -0.329 1.033 0.088 RESID 31 (D): -2.531 0.228 0.949 -2.153 0.703 0.033 RESID 32 (C): -2.972 0.354 0.924 -5.228 6.163 0.679 RESID 33 (S): 0.565 -0.037 1.441 0.314 -0.264 0.650 RESID 34 (I): 2.621 0.207 0.506 0.582 -0.318 -0.288 RESID 35 (Y): 0.297 0.180 -1.555 -0.594 -1.430 -0.233 RESID 36 (K): -0.477 0.118 -0.900 -0.093 0.340 -0.212 RESID 37 (K): -2.106 0.086 -0.958 -0.309 -1.003 -0.285 RESID 38 (Y): 0.199 0.055 -0.262 2.101 0.839 -0.152 RESID 39 (P): ----- 0.117 1.621 0.561 -1.047 ----- RESID 40 (V): 3.049 0.174 -0.648 0.103 0.160 -0.024 RESID 41 (V): -6.194 0.134 0.017 -0.782 -0.277 -0.432 RESID 42 (A): 2.648 -0.109 -0.114 0.207 -0.431 0.689 RESID 43 (I): -1.223 -0.536 1.208 1.561 -1.095 -0.092 RESID 44 (P): ----- 0.101 -0.003 -0.667 -1.281 ----- RESID 45 (C): -1.296 0.693 ----- -6.226 7.220 -0.035 RESID 46 (P): ----- 0.110 0.582 -0.456 0.559 ----- RESID 47 (I): 2.360 0.218 0.077 -0.934 0.293 0.463 RESID 48 (T): -1.693 -0.497 -0.255 0.126 0.513 -0.490 RESID 49 (Y): 3.582 0.295 -0.734 -0.197 -1.937 0.526 RESID 50 (L): 2.288 -0.269 -2.127 0.858 -1.331 0.015 RESID 51 (P): ----- -0.207 0.655 0.096 1.615 ----- RESID 52 (V): -7.928 0.239 -0.964 0.251 0.839 -0.229 RESID 53 (C): 0.439 -0.088 1.034 -1.748 10.091 0.035 RESID 54 (G): 2.801 ----- -0.394 0.846 ----- 0.160 RESID 55 (S): -2.235 -0.172 -1.644 -0.398 -0.885 0.627 RESID 56 (D): 0.216 -0.285 0.027 -0.607 -0.963 1.043 RESID 57 (Y): 1.585 -0.167 0.281 1.930 -1.084 1.123 RESID 58 (I): -0.087 -0.279 -0.450 0.284 -2.277 0.064 RESID 59 (T): 0.687 -0.083 1.304 0.188 -0.824 -0.233 RESID 60 (Y): 4.326 -0.246 0.599 1.117 0.719 0.398 RESID 61 (G): -0.451 ----- 0.210 2.115 ----- 0.328 RESID 62 (N): -8.534 -0.032 1.602 0.599 0.535 -0.313 RESID 63 (E): -0.979 -0.007 -1.327 0.168 0.706 0.688 RESID 64 (C): 0.825 0.065 0.924 -1.780 10.026 0.572 RESID 65 (H): 1.904 0.093 0.329 0.651 0.283 0.419 RESID 66 (L): 1.294 -0.248 -0.080 0.967 -0.760 -0.151 RESID 67 (C): -0.628 0.533 -0.067 -6.388 10.161 0.417 RESID 68 (T): 0.654 -0.100 -1.345 0.094 0.618 0.068 RESID 69 (E): 0.784 0.198 1.051 -0.800 -0.310 -0.750 RESID 70 (S): 0.601 -0.293 1.052 0.686 1.925 0.880 RESID 71 (L): -1.798 0.139 2.036 0.285 -0.483 0.088 RESID 72 (K): 0.719 -0.024 -0.305 0.702 0.491 -0.083 RESID 73 (S): -0.804 -0.004 2.176 0.300 0.994 0.202 RESID 74 (N): -0.559 0.139 -0.086 0.495 -0.025 0.331 RESID 75 (G): -4.987 ----- 0.480 -0.743 ----- 0.211 RESID 76 (R): 2.060 -0.050 1.180 0.343 -0.389 0.122 RESID 77 (V): -2.024 -0.989 0.280 2.383 0.515 -0.633 RESID 78 (Q): -3.004 -0.280 0.956 -0.166 -0.445 -0.480 RESID 79 (F): -1.997 -0.442 -1.103 0.920 0.693 0.334 RESID 80 (L): -0.250 0.152 0.794 -0.012 0.737 -0.232 RESID 81 (H): -2.845 -0.166 -0.665 1.427 -1.578 -0.036 RESID 82 (D): 1.195 0.612 2.323 1.103 0.591 0.677 RESID 83 (G): 5.590 ----- -3.137 0.335 ----- -0.269 RESID 84 (S): -8.714 -0.197 0.958 -0.906 0.063 -0.195 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 59 Average Difference: 0.072 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 68 Average Difference: -0.023 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 63 Average Difference: -0.174 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 64 Average Difference: 0.134 +/- 1.628 ppm DATA CS_STAT_INFO CB RMS: 2.715 ppm Count: 60 Average Difference: -0.637 +/- 2.661 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 59 Average Difference: -0.140 +/- 0.438 ppm