For BMRB entry 18468: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.473 -0.123 RESID 14 (R): CA 56.300 56.300 55.587 0.713 RESID 14 (R): CB 30.700 30.700 33.199 -2.499 RESID 15 (E): HA 4.240 4.240 4.424 -0.184 RESID 15 (E): CA 57.100 57.100 56.022 1.078 RESID 15 (E): CB 29.900 29.900 30.776 -0.876 RESID 16 (N): C 175.100 175.100 173.115 1.985 RESID 17 (L): HA 4.240 4.240 4.575 -0.335 RESID 17 (L): C 177.000 177.000 175.723 1.277 RESID 17 (L): CA 55.500 55.500 54.540 0.960 RESID 17 (L): CB 42.200 42.200 42.590 -0.390 RESID 18 (Y): HA 4.550 4.550 4.746 -0.196 RESID 18 (Y): C 175.600 175.600 175.908 -0.308 RESID 18 (Y): CA 57.800 57.800 56.986 0.813 RESID 18 (Y): CB 38.600 38.600 40.241 -1.641 RESID 19 (F): CA 57.800 57.800 57.794 0.006 RESID 20 (Q): HA 4.260 4.260 4.306 -0.046 RESID 20 (Q): CA 56.000 56.000 56.403 -0.403 RESID 20 (Q): CB 29.200 29.200 27.644 1.556 RESID 23 (M): HA 4.740 4.740 4.307 0.433 RESID 23 (M): CA 53.200 53.200 54.691 -1.491 RESID 24 (P): HA 4.440 4.440 4.664 -0.224 RESID 24 (P): CA 63.300 63.300 62.444 0.856 RESID 24 (P): CB 32.200 32.200 30.973 1.227 RESID 27 (M): HA 4.350 4.350 4.252 0.098 RESID 27 (M): C 177.700 177.700 177.373 0.327 RESID 27 (M): CA 58.900 58.900 59.963 -1.063 RESID 27 (M): CB 32.800 32.800 33.107 -0.307 RESID 28 (E): N 119.500 119.500 119.092 0.408 RESID 28 (E): HA 3.810 3.810 4.383 -0.573 RESID 28 (E): C 178.000 178.000 178.576 -0.576 RESID 28 (E): CA 60.200 60.200 60.755 -0.555 RESID 28 (E): CB 29.400 29.400 28.329 1.071 RESID 28 (E): H 8.360 8.360 8.636 -0.276 RESID 29 (D): N 117.800 117.800 118.143 -0.343 RESID 29 (D): HA 4.480 4.480 4.522 -0.042 RESID 29 (D): C 179.100 179.100 178.549 0.551 RESID 29 (D): CA 57.900 57.900 57.292 0.608 RESID 29 (D): CB 42.200 42.200 40.784 1.416 RESID 29 (D): H 8.260 8.260 8.570 -0.310 RESID 30 (H): N 120.400 120.400 119.302 1.098 RESID 30 (H): HA 4.620 4.620 4.448 0.172 RESID 30 (H): C 178.200 178.200 177.720 0.480 RESID 30 (H): CA 58.600 58.600 59.447 -0.847 RESID 30 (H): CB 31.600 31.600 30.324 1.276 RESID 30 (H): H 8.360 8.360 7.764 0.596 RESID 31 (L): N 120.500 120.500 120.996 -0.496 RESID 31 (L): HA 4.050 4.050 4.417 -0.367 RESID 31 (L): C 178.700 178.700 178.378 0.322 RESID 31 (L): CA 58.100 58.100 57.590 0.510 RESID 31 (L): CB 41.300 41.300 41.301 -0.001 RESID 31 (L): H 8.770 8.770 8.724 0.046 RESID 32 (L): N 118.700 118.700 120.500 -1.800 RESID 32 (L): HA 4.080 4.080 4.186 -0.106 RESID 32 (L): C 179.300 179.300 178.979 0.321 RESID 32 (L): CA 58.600 58.600 58.150 0.450 RESID 32 (L): CB 41.800 41.800 41.904 -0.104 RESID 32 (L): H 8.640 8.640 8.477 0.163 RESID 33 (T): N 117.500 117.500 115.913 1.587 RESID 33 (T): HA 4.690 4.690 4.064 0.626 RESID 33 (T): C 176.000 176.000 176.402 -0.402 RESID 33 (T): CA 68.500 68.500 66.535 1.965 RESID 33 (T): CB 68.000 68.000 68.482 -0.482 RESID 33 (T): H 8.310 8.310 8.029 0.281 RESID 34 (V): N 121.300 121.300 122.172 -0.872 RESID 34 (V): HA 3.710 3.710 3.649 0.061 RESID 34 (V): C 178.600 178.600 177.743 0.857 RESID 34 (V): CA 66.500 66.500 66.949 -0.449 RESID 34 (V): CB 31.500 31.500 31.564 -0.064 RESID 34 (V): H 8.300 8.300 7.784 0.516 RESID 35 (L): N 119.200 119.200 118.921 0.279 RESID 35 (L): HA 4.040 4.040 4.045 -0.005 RESID 35 (L): C 179.700 179.700 179.390 0.310 RESID 35 (L): CA 57.900 57.900 57.899 0.001 RESID 35 (L): CB 42.600 42.600 41.390 1.210 RESID 35 (L): H 8.510 8.510 8.042 0.468 RESID 36 (S): N 118.100 118.100 114.495 3.605 RESID 36 (S): HA 4.450 4.450 4.471 -0.021 RESID 36 (S): C 177.400 177.400 176.032 1.368 RESID 36 (S): CA 60.600 60.600 60.971 -0.371 RESID 36 (S): CB 63.600 63.600 62.775 0.825 RESID 36 (S): H 8.590 8.590 7.920 0.670 RESID 37 (V): N 121.100 121.100 120.116 0.984 RESID 37 (V): HA 3.740 3.740 3.813 -0.073 RESID 37 (V): C 179.000 179.000 177.672 1.328 RESID 37 (V): CA 65.900 65.900 65.369 0.531 RESID 37 (V): CB 31.800 31.800 31.784 0.016 RESID 37 (V): H 8.650 8.650 7.749 0.901 RESID 38 (A): N 119.400 119.400 122.308 -2.908 RESID 38 (A): HA 4.240 4.240 4.142 0.098 RESID 38 (A): C 178.100 178.100 179.161 -1.061 RESID 38 (A): CA 54.600 54.600 54.999 -0.399 RESID 38 (A): CB 18.500 18.500 18.691 -0.191 RESID 38 (A): H 8.220 8.220 7.918 0.302 RESID 39 (S): N 108.300 108.300 113.167 -4.867 RESID 39 (S): HA 4.450 4.450 4.394 0.056 RESID 39 (S): C 175.900 175.900 175.854 0.046 RESID 39 (S): CA 59.700 59.700 59.825 -0.125 RESID 39 (S): CB 66.600 66.600 63.829 2.771 RESID 39 (S): H 8.070 8.070 8.066 0.004 RESID 40 (G): N 112.800 112.800 108.266 4.534 RESID 40 (G): C 173.900 173.900 173.952 -0.052 RESID 40 (G): CA 45.900 45.900 45.785 0.115 RESID 40 (G): H 8.290 8.290 7.756 0.534 RESID 41 (V): N 125.300 125.300 116.378 8.922 RESID 41 (V): HA 4.360 4.360 4.570 -0.210 RESID 41 (V): CA 60.100 60.100 58.763 1.337 RESID 41 (V): CB 33.600 33.600 31.900 1.700 RESID 41 (V): H 8.060 8.060 7.627 0.433 RESID 42 (P): HA 4.260 4.260 4.512 -0.252 RESID 42 (P): C 177.200 177.200 178.221 -1.021 RESID 42 (P): CA 63.300 63.300 62.735 0.565 RESID 42 (P): CB 32.700 32.700 32.264 0.437 RESID 43 (K): N 125.300 125.300 119.342 5.958 RESID 43 (K): HA 3.740 3.740 3.985 -0.245 RESID 43 (K): C 178.200 178.200 179.028 -0.828 RESID 43 (K): CA 60.500 60.500 59.581 0.919 RESID 43 (K): CB 32.900 32.900 31.651 1.249 RESID 43 (K): H 8.530 8.530 8.743 -0.213 RESID 44 (E): N 114.600 114.600 119.243 -4.643 RESID 44 (E): HA 4.220 4.220 4.171 0.049 RESID 44 (E): C 177.300 177.300 177.522 -0.222 RESID 44 (E): CA 58.600 58.600 58.749 -0.150 RESID 44 (E): CB 28.600 28.600 29.097 -0.497 RESID 44 (E): H 9.250 9.250 8.600 0.650 RESID 45 (E): N 117.600 117.600 116.663 0.937 RESID 45 (E): HA 4.370 4.370 4.256 0.114 RESID 45 (E): C 175.700 175.700 176.247 -0.547 RESID 45 (E): CA 55.900 55.900 56.647 -0.747 RESID 45 (E): CB 29.800 29.800 30.368 -0.568 RESID 45 (E): H 8.030 8.030 7.663 0.367 RESID 46 (I): N 121.600 121.600 119.119 2.481 RESID 46 (I): HA 4.160 4.160 4.311 -0.151 RESID 46 (I): C 174.100 174.100 174.522 -0.422 RESID 46 (I): CA 61.700 61.700 60.622 1.078 RESID 46 (I): CB 39.100 39.100 40.203 -1.103 RESID 46 (I): H 7.690 7.690 7.321 0.369 RESID 47 (S): N 121.200 121.200 120.111 1.089 RESID 47 (S): HA 4.880 4.880 4.716 0.164 RESID 47 (S): C 175.500 175.500 174.595 0.905 RESID 47 (S): CA 56.200 56.200 56.180 0.020 RESID 47 (S): CB 66.600 66.600 65.449 1.151 RESID 47 (S): H 8.830 8.830 8.243 0.587 RESID 48 (R): N 120.500 120.500 120.447 0.053 RESID 48 (R): HA 3.750 3.750 4.285 -0.535 RESID 48 (R): C 175.700 175.700 176.509 -0.809 RESID 48 (R): CA 59.200 59.200 58.227 0.973 RESID 48 (R): CB 29.800 29.800 30.398 -0.598 RESID 48 (R): H 8.980 8.980 8.482 0.498 RESID 49 (D): N 113.700 113.700 120.341 -6.641 RESID 49 (D): HA 4.740 4.740 4.569 0.171 RESID 49 (D): C 176.900 176.900 175.212 1.688 RESID 49 (D): CA 53.800 53.800 55.195 -1.395 RESID 49 (D): CB 41.200 41.200 40.560 0.640 RESID 49 (D): H 7.900 7.900 7.973 -0.073 RESID 50 (S): N 118.800 118.800 118.945 -0.145 RESID 50 (S): HA 4.270 4.270 4.543 -0.273 RESID 50 (S): C 173.000 173.000 172.891 0.109 RESID 50 (S): CA 61.400 61.400 57.408 3.992 RESID 50 (S): CB 63.100 63.100 64.652 -1.552 RESID 50 (S): H 7.900 7.900 7.883 0.017 RESID 51 (R): N 123.000 123.000 123.363 -0.363 RESID 51 (R): HA 4.750 4.750 4.788 -0.038 RESID 51 (R): C 178.000 178.000 176.530 1.470 RESID 51 (R): CA 55.300 55.300 53.786 1.514 RESID 51 (R): CB 30.200 30.200 31.244 -1.044 RESID 51 (R): H 9.090 9.090 8.798 0.292 RESID 52 (M): N 122.900 122.900 122.093 0.807 RESID 52 (M): HA 3.950 3.950 4.433 -0.483 RESID 52 (M): C 179.600 179.600 175.757 3.843 RESID 52 (M): CA 57.700 57.700 54.551 3.149 RESID 52 (M): CB 30.000 30.000 29.717 0.283 RESID 52 (M): H 8.100 8.100 8.403 -0.303 RESID 53 (E): N 118.000 118.000 124.810 -6.810 RESID 53 (E): HA 4.300 4.300 4.533 -0.233 RESID 53 (E): C 177.800 177.800 177.115 0.685 RESID 53 (E): CA 58.400 58.400 56.104 2.296 RESID 53 (E): CB 29.100 29.100 30.922 -1.822 RESID 53 (E): H 9.220 9.220 7.915 1.305 RESID 54 (D): N 118.800 118.800 120.664 -1.864 RESID 54 (D): HA 4.740 4.740 4.662 0.078 RESID 54 (D): C 176.500 176.500 175.337 1.163 RESID 54 (D): CA 55.900 55.900 54.324 1.576 RESID 54 (D): CB 40.600 40.600 38.726 1.874 RESID 54 (D): H 7.340 7.340 8.612 -1.272 RESID 55 (L): N 120.100 120.100 117.166 2.934 RESID 55 (L): HA 4.450 4.450 4.827 -0.377 RESID 55 (L): C 176.900 176.900 176.683 0.217 RESID 55 (L): CA 54.800 54.800 54.618 0.182 RESID 55 (L): CB 42.400 42.400 44.142 -1.742 RESID 55 (L): H 7.540 7.540 7.655 -0.115 RESID 56 (A): N 118.800 118.800 118.164 0.636 RESID 56 (A): HA 4.200 4.200 4.482 -0.282 RESID 56 (A): C 176.600 176.600 175.959 0.641 RESID 56 (A): CA 51.800 51.800 52.427 -0.627 RESID 56 (A): CB 16.800 16.800 20.564 -3.764 RESID 56 (A): H 7.900 7.900 7.557 0.343 RESID 57 (F): N 118.200 118.200 121.511 -3.311 RESID 57 (F): HA 4.290 4.290 4.788 -0.498 RESID 57 (F): C 175.300 175.300 173.809 1.491 RESID 57 (F): CA 59.000 59.000 57.358 1.642 RESID 57 (F): CB 39.500 39.500 39.203 0.297 RESID 57 (F): H 7.490 7.490 7.597 -0.107 RESID 58 (D): N 121.100 121.100 123.957 -2.857 RESID 58 (D): HA 4.700 4.700 4.526 0.174 RESID 58 (D): CA 53.100 53.100 54.276 -1.176 RESID 58 (D): CB 42.200 42.200 43.112 -0.912 RESID 58 (D): H 7.430 7.430 7.562 -0.132 RESID 59 (S): HA 4.190 4.190 4.078 0.112 RESID 59 (S): C 176.300 176.300 175.699 0.601 RESID 59 (S): CA 61.300 61.300 61.713 -0.413 RESID 59 (S): CB 63.000 63.000 63.224 -0.224 RESID 59 (S): H 7.940 7.940 8.590 -0.650 RESID 60 (L): N 124.400 124.400 121.912 2.488 RESID 60 (L): HA 4.280 4.280 4.133 0.147 RESID 60 (L): C 179.500 179.500 177.982 1.518 RESID 60 (L): CA 57.600 57.600 57.691 -0.091 RESID 60 (L): CB 41.100 41.100 41.981 -0.881 RESID 60 (L): H 8.080 8.080 7.658 0.422 RESID 61 (V): N 121.600 121.600 118.489 3.111 RESID 61 (V): HA 3.690 3.690 3.581 0.109 RESID 61 (V): CA 65.900 65.900 66.327 -0.427 RESID 61 (V): CB 32.100 32.100 31.490 0.610 RESID 61 (V): H 7.970 7.970 7.517 0.453 RESID 62 (V): N 119.400 119.400 121.049 -1.649 RESID 62 (V): HA 3.340 3.340 3.633 -0.293 RESID 62 (V): C 177.600 177.600 177.955 -0.355 RESID 62 (V): CA 67.400 67.400 66.818 0.582 RESID 62 (V): CB 31.400 31.400 31.421 -0.021 RESID 62 (V): H 7.980 7.980 8.500 -0.520 RESID 63 (S): N 114.900 114.900 116.112 -1.212 RESID 63 (S): HA 4.260 4.260 4.173 0.088 RESID 63 (S): C 177.200 177.200 176.663 0.537 RESID 63 (S): CA 61.700 61.700 62.225 -0.525 RESID 63 (S): CB 62.600 62.600 62.645 -0.045 RESID 63 (S): H 7.930 7.930 7.939 -0.009 RESID 64 (E): N 123.000 123.000 122.338 0.662 RESID 64 (E): HA 4.250 4.250 4.155 0.095 RESID 64 (E): C 179.000 179.000 178.492 0.508 RESID 64 (E): CA 59.000 59.000 58.798 0.202 RESID 64 (E): CB 29.400 29.400 29.482 -0.082 RESID 64 (E): H 7.890 7.890 7.947 -0.057 RESID 65 (L): N 120.300 120.300 121.281 -0.981 RESID 65 (L): HA 3.920 3.920 4.035 -0.115 RESID 65 (L): C 178.000 178.000 178.377 -0.377 RESID 65 (L): CA 57.900 57.900 58.101 -0.201 RESID 65 (L): CB 42.000 42.000 41.782 0.218 RESID 65 (L): H 8.690 8.690 7.936 0.754 RESID 66 (S): N 113.100 113.100 114.953 -1.853 RESID 66 (S): HA 3.840 3.840 4.099 -0.259 RESID 66 (S): C 178.300 178.300 176.548 1.752 RESID 66 (S): CA 61.600 61.600 61.925 -0.325 RESID 66 (S): CB 62.500 62.500 63.106 -0.606 RESID 66 (S): H 8.740 8.740 8.139 0.601 RESID 67 (L): N 121.000 121.000 122.445 -1.445 RESID 67 (L): HA 4.230 4.230 4.013 0.217 RESID 67 (L): C 179.300 179.300 178.542 0.758 RESID 67 (L): CA 58.400 58.400 57.827 0.573 RESID 67 (L): CB 41.900 41.900 41.816 0.084 RESID 67 (L): H 7.720 7.720 7.790 -0.070 RESID 68 (K): N 119.000 119.000 118.467 0.533 RESID 68 (K): HA 4.160 4.160 4.044 0.116 RESID 68 (K): C 179.700 179.700 179.331 0.369 RESID 68 (K): CA 58.800 58.800 58.553 0.247 RESID 68 (K): CB 32.800 32.800 31.847 0.953 RESID 68 (K): H 8.330 8.330 7.606 0.724 RESID 69 (L): N 119.400 119.400 119.503 -0.103 RESID 69 (L): HA 4.260 4.260 4.091 0.169 RESID 69 (L): C 180.100 180.100 179.024 1.076 RESID 69 (L): CA 58.400 58.400 58.028 0.372 RESID 69 (L): CB 40.700 40.700 41.472 -0.772 RESID 69 (L): H 9.110 9.110 8.197 0.913 RESID 70 (R): N 121.300 121.300 117.771 3.529 RESID 70 (R): HA 4.100 4.100 4.074 0.025 RESID 70 (R): C 178.800 178.800 179.088 -0.288 RESID 70 (R): CA 59.900 59.900 59.412 0.488 RESID 70 (R): CB 30.300 30.300 30.049 0.251 RESID 70 (R): H 7.850 7.850 8.168 -0.318 RESID 71 (K): N 118.500 118.500 119.348 -0.848 RESID 71 (K): HA 4.140 4.140 4.284 -0.144 RESID 71 (K): C 178.500 178.500 178.545 -0.045 RESID 71 (K): CA 59.300 59.300 58.309 0.990 RESID 71 (K): CB 33.600 33.600 32.405 1.195 RESID 71 (K): H 8.480 8.480 7.724 0.756 RESID 72 (E): N 113.300 113.300 117.834 -4.534 RESID 72 (E): HA 4.360 4.360 4.138 0.222 RESID 72 (E): C 177.300 177.300 177.758 -0.458 RESID 72 (E): CA 57.000 57.000 58.632 -1.632 RESID 72 (E): CB 30.100 30.100 30.127 -0.027 RESID 72 (E): H 8.850 8.850 8.286 0.564 RESID 73 (F): N 112.100 112.100 115.358 -3.258 RESID 73 (F): HA 4.900 4.900 4.731 0.169 RESID 73 (F): C 175.700 175.700 175.769 -0.069 RESID 73 (F): CA 57.200 57.200 57.453 -0.252 RESID 73 (F): CB 41.200 41.200 40.354 0.846 RESID 73 (F): H 7.220 7.220 7.830 -0.610 RESID 74 (G): N 109.500 109.500 107.181 2.319 RESID 74 (G): C 174.100 174.100 174.990 -0.890 RESID 74 (G): CA 46.700 46.700 45.290 1.410 RESID 74 (G): H 7.570 7.570 7.969 -0.399 RESID 75 (V): N 121.600 121.600 122.868 -1.268 RESID 75 (V): HA 4.060 4.060 3.993 0.067 RESID 75 (V): C 174.600 174.600 175.383 -0.783 RESID 75 (V): CA 61.900 61.900 63.061 -1.161 RESID 75 (V): CB 32.700 32.700 30.001 2.699 RESID 75 (V): H 7.630 7.630 7.779 -0.149 RESID 76 (T): N 118.700 118.700 120.939 -2.239 RESID 76 (T): HA 4.590 4.590 4.516 0.074 RESID 76 (T): C 173.200 173.200 174.573 -1.373 RESID 76 (T): CA 59.800 59.800 60.706 -0.906 RESID 76 (T): CB 71.500 71.500 71.535 -0.035 RESID 76 (T): H 8.280 8.280 7.720 0.560 RESID 77 (G): N 110.000 110.000 112.292 -2.292 RESID 77 (G): C 176.500 176.500 175.551 0.949 RESID 77 (G): CA 46.600 46.600 45.586 1.014 RESID 77 (G): H 8.450 8.450 8.911 -0.461 RESID 78 (V): N 111.400 111.400 116.066 -4.666 RESID 78 (V): HA 4.810 4.810 4.514 0.296 RESID 78 (V): C 176.300 176.300 175.530 0.770 RESID 78 (V): CA 59.800 59.800 59.794 0.006 RESID 78 (V): CB 32.100 32.100 30.599 1.502 RESID 78 (V): H 8.490 8.490 7.875 0.615 RESID 79 (D): N 122.800 122.800 123.281 -0.481 RESID 79 (D): HA 4.140 4.140 4.231 -0.091 RESID 79 (D): C 178.100 178.100 177.265 0.835 RESID 79 (D): CA 58.600 58.600 58.021 0.579 RESID 79 (D): CB 39.700 39.700 41.074 -1.373 RESID 79 (D): H 8.330 8.330 7.891 0.439 RESID 80 (D): N 117.100 117.100 118.628 -1.528 RESID 80 (D): HA 4.410 4.410 4.396 0.014 RESID 80 (D): C 178.200 178.200 178.401 -0.201 RESID 80 (D): CA 56.600 56.600 57.826 -1.226 RESID 80 (D): CB 39.800 39.800 40.495 -0.695 RESID 80 (D): H 8.530 8.530 8.801 -0.271 RESID 81 (E): N 119.300 119.300 119.150 0.150 RESID 81 (E): HA 4.090 4.090 4.135 -0.045 RESID 81 (E): C 180.100 180.100 178.276 1.824 RESID 81 (E): CA 58.900 58.900 58.717 0.183 RESID 81 (E): CB 30.000 30.000 29.259 0.741 RESID 81 (E): H 7.970 7.970 8.420 -0.450 RESID 82 (L): N 119.100 119.100 117.325 1.775 RESID 82 (L): HA 3.920 3.920 4.239 -0.319 RESID 82 (L): C 178.200 178.200 178.990 -0.790 RESID 82 (L): CA 57.700 57.700 56.397 1.303 RESID 82 (L): CB 42.200 42.200 42.114 0.086 RESID 82 (L): H 8.200 8.200 7.955 0.245 RESID 83 (D): N 114.600 114.600 120.384 -5.784 RESID 83 (D): HA 4.470 4.470 4.556 -0.086 RESID 83 (D): C 176.800 176.800 177.582 -0.782 RESID 83 (D): CA 56.200 56.200 56.469 -0.269 RESID 83 (D): CB 41.600 41.600 41.159 0.441 RESID 83 (D): H 7.450 7.450 8.029 -0.579 RESID 84 (L): N 115.900 115.900 119.038 -3.138 RESID 84 (L): HA 4.440 4.440 4.400 0.040 RESID 84 (L): C 177.800 177.800 176.075 1.725 RESID 84 (L): CA 54.200 54.200 54.346 -0.146 RESID 84 (L): CB 43.100 43.100 42.254 0.846 RESID 84 (L): H 7.140 7.140 7.375 -0.235 RESID 85 (L): N 119.300 119.300 120.205 -0.905 RESID 85 (L): HA 4.150 4.150 4.258 -0.108 RESID 85 (L): C 177.100 177.100 176.540 0.560 RESID 85 (L): CA 55.800 55.800 55.625 0.175 RESID 85 (L): CB 42.800 42.800 42.210 0.590 RESID 85 (L): H 7.130 7.130 7.214 -0.084 RESID 86 (E): N 120.000 120.000 123.643 -3.643 RESID 86 (E): HA 4.550 4.550 4.445 0.105 RESID 86 (E): C 179.100 179.100 175.693 3.407 RESID 86 (E): CA 57.800 57.800 56.444 1.357 RESID 86 (E): CB 32.200 32.200 33.871 -1.671 RESID 86 (E): H 9.470 9.470 9.118 0.352 RESID 87 (T): N 109.500 109.500 111.008 -1.508 RESID 87 (T): HA 5.300 5.300 5.068 0.232 RESID 87 (T): C 174.600 174.600 175.664 -1.064 RESID 87 (T): CA 59.000 59.000 59.837 -0.837 RESID 87 (T): CB 73.400 73.400 72.063 1.337 RESID 87 (T): H 7.730 7.730 7.642 0.088 RESID 88 (V): N 121.700 121.700 121.318 0.382 RESID 88 (V): HA 3.460 3.460 3.816 -0.356 RESID 88 (V): C 178.200 178.200 177.621 0.579 RESID 88 (V): CA 66.500 66.500 66.611 -0.111 RESID 88 (V): CB 30.900 30.900 31.719 -0.819 RESID 88 (V): H 8.340 8.340 8.590 -0.250 RESID 89 (D): N 120.700 120.700 119.628 1.072 RESID 89 (D): HA 4.360 4.360 4.550 -0.190 RESID 89 (D): C 178.300 178.300 178.144 0.156 RESID 89 (D): CA 58.200 58.200 57.968 0.232 RESID 89 (D): CB 42.100 42.100 40.935 1.165 RESID 89 (D): H 8.540 8.540 8.229 0.311 RESID 90 (E): N 115.900 115.900 120.312 -4.412 RESID 90 (E): HA 3.970 3.970 4.171 -0.201 RESID 90 (E): C 179.900 179.900 178.644 1.256 RESID 90 (E): CA 59.400 59.400 58.981 0.419 RESID 90 (E): CB 30.700 30.700 29.599 1.101 RESID 90 (E): H 7.640 7.640 7.574 0.066 RESID 91 (L): N 122.300 122.300 120.740 1.560 RESID 91 (L): HA 4.170 4.170 3.970 0.200 RESID 91 (L): C 177.600 177.600 178.140 -0.540 RESID 91 (L): CA 57.700 57.700 57.701 -0.001 RESID 91 (L): CB 40.500 40.500 41.480 -0.980 RESID 91 (L): H 7.670 7.670 7.426 0.244 RESID 92 (F): N 119.500 119.500 117.944 1.556 RESID 92 (F): HA 3.980 3.980 3.945 0.035 RESID 92 (F): C 178.400 178.400 178.224 0.176 RESID 92 (F): CA 60.800 60.800 62.479 -1.679 RESID 92 (F): CB 37.600 37.600 38.451 -0.851 RESID 92 (F): H 8.320 8.320 7.799 0.521 RESID 93 (Q): N 116.900 116.900 117.886 -0.986 RESID 93 (Q): HA 4.090 4.090 3.972 0.118 RESID 93 (Q): C 178.400 178.400 178.248 0.152 RESID 93 (Q): CA 59.000 59.000 58.646 0.354 RESID 93 (Q): CB 28.800 28.800 28.835 -0.035 RESID 93 (Q): H 8.280 8.280 8.377 -0.097 RESID 94 (L): N 122.100 122.100 121.683 0.417 RESID 94 (L): HA 4.230 4.230 4.071 0.159 RESID 94 (L): C 178.800 178.800 178.411 0.389 RESID 94 (L): CA 58.600 58.600 58.148 0.452 RESID 94 (L): CB 42.300 42.300 42.152 0.148 RESID 94 (L): H 7.890 7.890 7.959 -0.069 RESID 95 (V): N 118.800 118.800 117.890 0.910 RESID 95 (V): HA 3.430 3.430 3.489 -0.059 RESID 95 (V): C 177.600 177.600 178.183 -0.583 RESID 95 (V): CA 67.200 67.200 66.282 0.918 RESID 95 (V): CB 31.100 31.100 31.243 -0.143 RESID 95 (V): H 8.120 8.120 7.875 0.245 RESID 96 (E): N 119.000 119.000 121.471 -2.471 RESID 96 (E): HA 4.000 4.000 3.983 0.017 RESID 96 (E): C 178.900 178.900 178.408 0.492 RESID 96 (E): CA 59.600 59.600 59.678 -0.078 RESID 96 (E): CB 29.500 29.500 29.567 -0.067 RESID 96 (E): H 8.330 8.330 7.793 0.537 RESID 97 (K): N 117.900 117.900 118.109 -0.209 RESID 97 (K): HA 4.090 4.090 4.038 0.052 RESID 97 (K): C 176.700 176.700 178.826 -2.126 RESID 97 (K): CA 58.900 58.900 59.038 -0.138 RESID 97 (K): CB 32.800 32.800 32.359 0.441 RESID 97 (K): H 7.970 7.970 7.873 0.097 RESID 98 (H): N 116.900 116.900 118.427 -1.527 RESID 98 (H): HA 4.450 4.450 4.471 -0.021 RESID 98 (H): C 176.700 176.700 176.394 0.306 RESID 98 (H): CA 58.800 58.800 59.012 -0.212 RESID 98 (H): CB 31.800 31.800 30.177 1.623 RESID 98 (H): H 7.830 7.830 7.936 -0.106 RESID 99 (R): N 120.500 120.500 119.127 1.373 RESID 99 (R): HA 4.290 4.290 4.197 0.093 RESID 99 (R): C 176.700 176.700 177.825 -1.125 RESID 99 (R): CA 57.400 57.400 58.207 -0.807 RESID 99 (R): CB 30.100 30.100 30.716 -0.616 RESID 99 (R): H 8.250 8.250 7.884 0.366 RESID 100 (A): N 123.600 123.600 120.496 3.104 RESID 100 (A): HA 4.370 4.370 4.166 0.204 RESID 100 (A): C 178.000 178.000 176.941 1.059 RESID 100 (A): CA 52.900 52.900 53.002 -0.102 RESID 100 (A): CB 19.100 19.100 18.969 0.131 RESID 100 (A): H 8.140 8.140 7.759 0.381 RESID 101 (A): N 122.800 122.800 120.298 2.502 RESID 101 (A): HA 4.360 4.360 3.990 0.370 RESID 101 (A): C 178.400 178.400 177.845 0.555 RESID 101 (A): CA 52.800 52.800 52.579 0.221 RESID 101 (A): CB 19.200 19.200 17.720 1.480 RESID 101 (A): H 8.110 8.110 7.663 0.447 RESID 102 (G): N 108.300 108.300 107.116 1.184 RESID 102 (G): C 173.600 173.600 174.769 -1.169 RESID 102 (G): CA 45.400 45.400 44.644 0.756 RESID 102 (G): H 8.300 8.300 8.710 -0.410 N HA C CA CB H RESID 15 (E): ----- -0.184 ----- 1.078 -0.876 ----- RESID 16 (N): ----- ----- 1.985 ----- ----- ----- RESID 17 (L): ----- -0.335 1.277 0.960 -0.390 ----- RESID 18 (Y): ----- -0.196 -0.308 0.813 -1.641 ----- RESID 19 (F): ----- ----- ----- 0.006 ----- ----- RESID 20 (Q): ----- -0.046 ----- -0.403 1.556 ----- RESID 23 (M): ----- 0.433 ----- -1.491 ----- ----- RESID 24 (P): ----- -0.224 ----- 0.856 1.227 ----- RESID 27 (M): ----- 0.098 0.327 -1.063 -0.307 ----- RESID 28 (E): 0.408 -0.573 -0.576 -0.555 1.071 -0.276 RESID 29 (D): -0.343 -0.042 0.551 0.608 1.416 -0.310 RESID 30 (H): 1.098 0.172 0.480 -0.847 1.276 0.596 RESID 31 (L): -0.496 -0.367 0.322 0.510 -0.001 0.046 RESID 32 (L): -1.800 -0.106 0.321 0.450 -0.104 0.163 RESID 33 (T): 1.587 0.626 -0.402 1.965 -0.482 0.281 RESID 34 (V): -0.872 0.061 0.857 -0.449 -0.064 0.516 RESID 35 (L): 0.279 -0.005 0.310 0.001 1.210 0.468 RESID 36 (S): 3.605 -0.021 1.368 -0.371 0.825 0.670 RESID 37 (V): 0.984 -0.073 1.328 0.531 0.016 0.901 RESID 38 (A): -2.908 0.098 -1.061 -0.399 -0.191 0.302 RESID 39 (S): -4.867 0.056 0.046 -0.125 2.771 0.004 RESID 40 (G): 4.534 ----- -0.052 0.115 ----- 0.534 RESID 41 (V): 8.922 -0.210 ----- 1.337 1.700 0.433 RESID 42 (P): ----- -0.252 -1.021 0.565 0.437 ----- RESID 43 (K): 5.958 -0.245 -0.828 0.919 1.249 -0.213 RESID 44 (E): -4.643 0.049 -0.222 -0.150 -0.497 0.650 RESID 45 (E): 0.937 0.114 -0.547 -0.747 -0.568 0.367 RESID 46 (I): 2.481 -0.151 -0.422 1.078 -1.103 0.369 RESID 47 (S): 1.089 0.164 0.905 0.020 1.151 0.587 RESID 48 (R): 0.053 -0.535 -0.809 0.973 -0.598 0.498 RESID 49 (D): -6.641 0.171 1.688 -1.395 0.640 -0.073 RESID 50 (S): -0.145 -0.273 0.109 3.992 -1.552 0.017 RESID 51 (R): -0.363 -0.038 1.470 1.514 -1.044 0.292 RESID 52 (M): 0.807 -0.483 3.843 3.149 0.283 -0.303 RESID 53 (E): -6.810 -0.233 0.685 2.296 -1.822 1.305 RESID 54 (D): -1.864 0.078 1.163 1.576 1.874 -1.272 RESID 55 (L): 2.934 -0.377 0.217 0.182 -1.742 -0.115 RESID 56 (A): 0.636 -0.282 0.641 -0.627 -3.764 0.343 RESID 57 (F): -3.311 -0.498 1.491 1.642 0.297 -0.107 RESID 58 (D): -2.857 0.174 ----- -1.176 -0.912 -0.132 RESID 59 (S): ----- 0.112 0.601 -0.413 -0.224 -0.650 RESID 60 (L): 2.488 0.147 1.518 -0.091 -0.881 0.422 RESID 61 (V): 3.111 0.109 ----- -0.427 0.610 0.453 RESID 62 (V): -1.649 -0.293 -0.355 0.582 -0.021 -0.520 RESID 63 (S): -1.212 0.088 0.537 -0.525 -0.045 -0.009 RESID 64 (E): 0.662 0.095 0.508 0.202 -0.082 -0.057 RESID 65 (L): -0.981 -0.115 -0.377 -0.201 0.218 0.754 RESID 66 (S): -1.853 -0.259 1.752 -0.325 -0.606 0.601 RESID 67 (L): -1.445 0.217 0.758 0.573 0.084 -0.070 RESID 68 (K): 0.533 0.116 0.369 0.247 0.953 0.724 RESID 69 (L): -0.103 0.169 1.076 0.372 -0.772 0.913 RESID 70 (R): 3.529 0.025 -0.288 0.488 0.251 -0.318 RESID 71 (K): -0.848 -0.144 -0.045 0.990 1.195 0.756 RESID 72 (E): -4.534 0.222 -0.458 -1.632 -0.027 0.564 RESID 73 (F): -3.258 0.169 -0.069 -0.252 0.846 -0.610 RESID 74 (G): 2.319 ----- -0.890 1.410 ----- -0.399 RESID 75 (V): -1.268 0.067 -0.783 -1.161 2.699 -0.149 RESID 76 (T): -2.239 0.074 -1.373 -0.906 -0.035 0.560 RESID 77 (G): -2.292 ----- 0.949 1.014 ----- -0.461 RESID 78 (V): -4.666 0.296 0.770 0.006 1.502 0.615 RESID 79 (D): -0.481 -0.091 0.835 0.579 -1.373 0.439 RESID 80 (D): -1.528 0.014 -0.201 -1.226 -0.695 -0.271 RESID 81 (E): 0.150 -0.045 1.824 0.183 0.741 -0.450 RESID 82 (L): 1.775 -0.319 -0.790 1.303 0.086 0.245 RESID 83 (D): -5.784 -0.086 -0.782 -0.269 0.441 -0.579 RESID 84 (L): -3.138 0.040 1.725 -0.146 0.846 -0.235 RESID 85 (L): -0.905 -0.108 0.560 0.175 0.590 -0.084 RESID 86 (E): -3.643 0.105 3.407 1.357 -1.671 0.352 RESID 87 (T): -1.508 0.232 -1.064 -0.837 1.337 0.088 RESID 88 (V): 0.382 -0.356 0.579 -0.111 -0.819 -0.250 RESID 89 (D): 1.072 -0.190 0.156 0.232 1.165 0.311 RESID 90 (E): -4.412 -0.201 1.256 0.419 1.101 0.066 RESID 91 (L): 1.560 0.200 -0.540 -0.001 -0.980 0.244 RESID 92 (F): 1.556 0.035 0.176 -1.679 -0.851 0.521 RESID 93 (Q): -0.986 0.118 0.152 0.354 -0.035 -0.097 RESID 94 (L): 0.417 0.159 0.389 0.452 0.148 -0.069 RESID 95 (V): 0.910 -0.059 -0.583 0.918 -0.143 0.245 RESID 96 (E): -2.471 0.017 0.492 -0.078 -0.067 0.537 RESID 97 (K): -0.209 0.052 -2.126 -0.138 0.441 0.097 RESID 98 (H): -1.527 -0.021 0.306 -0.212 1.623 -0.106 RESID 99 (R): 1.373 0.093 -1.125 -0.807 -0.616 0.366 RESID 100 (A): 3.104 0.204 1.059 -0.102 0.131 0.381 RESID 101 (A): 2.502 0.370 0.555 0.221 1.480 0.447 RESID 102 (G): 1.184 ----- -1.169 0.756 ----- -0.410 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 73 Average Difference: 0.355 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 87 Average Difference: 0.004 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 76 Average Difference: -0.321 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 84 Average Difference: -0.230 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 78 Average Difference: -0.095 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 74 Average Difference: -0.155 +/- 0.447 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.524 -0.174 RESID 14 (R): CA 56.300 56.300 55.397 0.903 RESID 14 (R): CB 30.700 30.700 31.490 -0.790 RESID 15 (E): HA 4.240 4.240 4.219 0.021 RESID 15 (E): CA 57.100 57.100 56.530 0.570 RESID 15 (E): CB 29.900 29.900 29.813 0.087 RESID 16 (N): C 175.100 175.100 174.426 0.674 RESID 17 (L): HA 4.240 4.240 4.676 -0.436 RESID 17 (L): C 177.000 177.000 175.794 1.206 RESID 17 (L): CA 55.500 55.500 54.228 1.272 RESID 17 (L): CB 42.200 42.200 44.478 -2.278 RESID 18 (Y): HA 4.550 4.550 4.275 0.275 RESID 18 (Y): C 175.600 175.600 175.287 0.313 RESID 18 (Y): CA 57.800 57.800 58.288 -0.489 RESID 18 (Y): CB 38.600 38.600 37.151 1.448 RESID 19 (F): CA 57.800 57.800 56.717 1.083 RESID 20 (Q): HA 4.260 4.260 4.195 0.065 RESID 20 (Q): CA 56.000 56.000 55.816 0.184 RESID 20 (Q): CB 29.200 29.200 27.956 1.244 RESID 23 (M): HA 4.740 4.740 4.714 0.026 RESID 23 (M): CA 53.200 53.200 53.896 -0.696 RESID 24 (P): HA 4.440 4.440 4.679 -0.239 RESID 24 (P): CA 63.300 63.300 62.532 0.768 RESID 24 (P): CB 32.200 32.200 32.372 -0.172 RESID 27 (M): HA 4.350 4.350 5.019 -0.669 RESID 27 (M): C 177.700 177.700 177.673 0.027 RESID 27 (M): CA 58.900 58.900 56.459 2.441 RESID 27 (M): CB 32.800 32.800 34.573 -1.773 RESID 28 (E): N 119.500 119.500 122.410 -2.910 RESID 28 (E): HA 3.810 3.810 4.426 -0.616 RESID 28 (E): C 178.000 178.000 178.468 -0.468 RESID 28 (E): CA 60.200 60.200 60.202 -0.002 RESID 28 (E): CB 29.400 29.400 29.707 -0.307 RESID 28 (E): H 8.360 8.360 8.452 -0.092 RESID 29 (D): N 117.800 117.800 118.643 -0.843 RESID 29 (D): HA 4.480 4.480 4.433 0.047 RESID 29 (D): C 179.100 179.100 178.557 0.543 RESID 29 (D): CA 57.900 57.900 58.189 -0.289 RESID 29 (D): CB 42.200 42.200 40.251 1.949 RESID 29 (D): H 8.260 8.260 8.805 -0.545 RESID 30 (H): N 120.400 120.400 119.560 0.840 RESID 30 (H): HA 4.620 4.620 4.347 0.273 RESID 30 (H): C 178.200 178.200 176.858 1.342 RESID 30 (H): CA 58.600 58.600 58.148 0.452 RESID 30 (H): CB 31.600 31.600 30.247 1.353 RESID 30 (H): H 8.360 8.360 8.301 0.059 RESID 31 (L): N 120.500 120.500 120.929 -0.429 RESID 31 (L): HA 4.050 4.050 4.232 -0.182 RESID 31 (L): C 178.700 178.700 178.357 0.343 RESID 31 (L): CA 58.100 58.100 57.324 0.776 RESID 31 (L): CB 41.300 41.300 41.666 -0.366 RESID 31 (L): H 8.770 8.770 8.038 0.732 RESID 32 (L): N 118.700 118.700 119.026 -0.326 RESID 32 (L): HA 4.080 4.080 4.047 0.033 RESID 32 (L): C 179.300 179.300 179.129 0.171 RESID 32 (L): CA 58.600 58.600 58.217 0.383 RESID 32 (L): CB 41.800 41.800 41.251 0.549 RESID 32 (L): H 8.640 8.640 8.244 0.396 RESID 33 (T): N 117.500 117.500 116.349 1.151 RESID 33 (T): HA 4.690 4.690 4.158 0.532 RESID 33 (T): C 176.000 176.000 176.693 -0.693 RESID 33 (T): CA 68.500 68.500 66.546 1.954 RESID 33 (T): CB 68.000 68.000 68.742 -0.742 RESID 33 (T): H 8.310 8.310 7.688 0.622 RESID 34 (V): N 121.300 121.300 121.971 -0.671 RESID 34 (V): HA 3.710 3.710 3.642 0.068 RESID 34 (V): C 178.600 178.600 177.805 0.795 RESID 34 (V): CA 66.500 66.500 66.428 0.072 RESID 34 (V): CB 31.500 31.500 30.956 0.544 RESID 34 (V): H 8.300 8.300 7.744 0.556 RESID 35 (L): N 119.200 119.200 118.170 1.030 RESID 35 (L): HA 4.040 4.040 3.974 0.066 RESID 35 (L): C 179.700 179.700 179.257 0.443 RESID 35 (L): CA 57.900 57.900 58.082 -0.182 RESID 35 (L): CB 42.600 42.600 41.415 1.185 RESID 35 (L): H 8.510 8.510 8.300 0.210 RESID 36 (S): N 118.100 118.100 115.800 2.300 RESID 36 (S): HA 4.450 4.450 4.508 -0.058 RESID 36 (S): C 177.400 177.400 177.041 0.359 RESID 36 (S): CA 60.600 60.600 61.440 -0.840 RESID 36 (S): CB 63.600 63.600 63.253 0.347 RESID 36 (S): H 8.590 8.590 7.803 0.787 RESID 37 (V): N 121.100 121.100 122.816 -1.716 RESID 37 (V): HA 3.740 3.740 3.833 -0.093 RESID 37 (V): C 179.000 179.000 177.032 1.968 RESID 37 (V): CA 65.900 65.900 65.607 0.293 RESID 37 (V): CB 31.800 31.800 31.457 0.343 RESID 37 (V): H 8.650 8.650 7.829 0.821 RESID 38 (A): N 119.400 119.400 120.757 -1.357 RESID 38 (A): HA 4.240 4.240 4.042 0.198 RESID 38 (A): C 178.100 178.100 178.867 -0.767 RESID 38 (A): CA 54.600 54.600 54.573 0.027 RESID 38 (A): CB 18.500 18.500 19.110 -0.610 RESID 38 (A): H 8.220 8.220 7.610 0.610 RESID 39 (S): N 108.300 108.300 112.224 -3.924 RESID 39 (S): HA 4.450 4.450 4.350 0.100 RESID 39 (S): C 175.900 175.900 175.970 -0.070 RESID 39 (S): CA 59.700 59.700 60.520 -0.820 RESID 39 (S): CB 66.600 66.600 64.225 2.375 RESID 39 (S): H 8.070 8.070 8.188 -0.118 RESID 40 (G): N 112.800 112.800 109.207 3.593 RESID 40 (G): C 173.900 173.900 173.654 0.246 RESID 40 (G): CA 45.900 45.900 45.114 0.786 RESID 40 (G): H 8.290 8.290 7.940 0.350 RESID 41 (V): N 125.300 125.300 119.872 5.428 RESID 41 (V): HA 4.360 4.360 4.483 -0.123 RESID 41 (V): CA 60.100 60.100 58.480 1.620 RESID 41 (V): CB 33.600 33.600 31.675 1.925 RESID 41 (V): H 8.060 8.060 7.713 0.347 RESID 42 (P): HA 4.260 4.260 4.442 -0.182 RESID 42 (P): C 177.200 177.200 178.076 -0.876 RESID 42 (P): CA 63.300 63.300 62.706 0.594 RESID 42 (P): CB 32.700 32.700 32.234 0.466 RESID 43 (K): N 125.300 125.300 119.576 5.724 RESID 43 (K): HA 3.740 3.740 4.020 -0.280 RESID 43 (K): C 178.200 178.200 179.067 -0.867 RESID 43 (K): CA 60.500 60.500 59.875 0.625 RESID 43 (K): CB 32.900 32.900 32.239 0.661 RESID 43 (K): H 8.530 8.530 8.789 -0.259 RESID 44 (E): N 114.600 114.600 118.403 -3.803 RESID 44 (E): HA 4.220 4.220 4.164 0.056 RESID 44 (E): C 177.300 177.300 177.491 -0.191 RESID 44 (E): CA 58.600 58.600 58.663 -0.063 RESID 44 (E): CB 28.600 28.600 29.230 -0.630 RESID 44 (E): H 9.250 9.250 8.546 0.704 RESID 45 (E): N 117.600 117.600 116.110 1.490 RESID 45 (E): HA 4.370 4.370 4.338 0.032 RESID 45 (E): C 175.700 175.700 176.216 -0.516 RESID 45 (E): CA 55.900 55.900 56.392 -0.492 RESID 45 (E): CB 29.800 29.800 30.339 -0.539 RESID 45 (E): H 8.030 8.030 7.796 0.234 RESID 46 (I): N 121.600 121.600 119.801 1.799 RESID 46 (I): HA 4.160 4.160 4.171 -0.011 RESID 46 (I): C 174.100 174.100 175.470 -1.370 RESID 46 (I): CA 61.700 61.700 61.081 0.619 RESID 46 (I): CB 39.100 39.100 38.954 0.146 RESID 46 (I): H 7.690 7.690 7.280 0.410 RESID 47 (S): N 121.200 121.200 118.951 2.249 RESID 47 (S): HA 4.880 4.880 4.788 0.092 RESID 47 (S): C 175.500 175.500 175.897 -0.397 RESID 47 (S): CA 56.200 56.200 55.855 0.346 RESID 47 (S): CB 66.600 66.600 64.935 1.665 RESID 47 (S): H 8.830 8.830 8.371 0.459 RESID 48 (R): N 120.500 120.500 120.596 -0.096 RESID 48 (R): HA 3.750 3.750 4.467 -0.717 RESID 48 (R): C 175.700 175.700 175.971 -0.271 RESID 48 (R): CA 59.200 59.200 58.143 1.057 RESID 48 (R): CB 29.800 29.800 30.127 -0.327 RESID 48 (R): H 8.980 8.980 8.863 0.117 RESID 49 (D): N 113.700 113.700 115.647 -1.947 RESID 49 (D): HA 4.740 4.740 4.933 -0.193 RESID 49 (D): C 176.900 176.900 176.298 0.602 RESID 49 (D): CA 53.800 53.800 53.125 0.675 RESID 49 (D): CB 41.200 41.200 41.165 0.035 RESID 49 (D): H 7.900 7.900 7.812 0.088 RESID 50 (S): N 118.800 118.800 116.403 2.397 RESID 50 (S): HA 4.270 4.270 4.321 -0.051 RESID 50 (S): C 173.000 173.000 174.357 -1.357 RESID 50 (S): CA 61.400 61.400 59.092 2.308 RESID 50 (S): CB 63.100 63.100 64.289 -1.189 RESID 50 (S): H 7.900 7.900 7.461 0.439 RESID 51 (R): N 123.000 123.000 124.367 -1.367 RESID 51 (R): HA 4.750 4.750 4.503 0.247 RESID 51 (R): C 178.000 178.000 176.671 1.329 RESID 51 (R): CA 55.300 55.300 56.556 -1.256 RESID 51 (R): CB 30.200 30.200 30.660 -0.459 RESID 51 (R): H 9.090 9.090 8.748 0.342 RESID 52 (M): N 122.900 122.900 119.563 3.337 RESID 52 (M): HA 3.950 3.950 4.712 -0.762 RESID 52 (M): C 179.600 179.600 177.061 2.539 RESID 52 (M): CA 57.700 57.700 53.245 4.455 RESID 52 (M): CB 30.000 30.000 32.358 -2.358 RESID 52 (M): H 8.100 8.100 8.659 -0.559 RESID 53 (E): N 118.000 118.000 120.846 -2.846 RESID 53 (E): HA 4.300 4.300 4.171 0.129 RESID 53 (E): C 177.800 177.800 177.269 0.531 RESID 53 (E): CA 58.400 58.400 59.703 -1.303 RESID 53 (E): CB 29.100 29.100 28.770 0.330 RESID 53 (E): H 9.220 9.220 8.283 0.937 RESID 54 (D): N 118.800 118.800 116.136 2.664 RESID 54 (D): HA 4.740 4.740 4.614 0.126 RESID 54 (D): C 176.500 176.500 176.732 -0.232 RESID 54 (D): CA 55.900 55.900 55.374 0.526 RESID 54 (D): CB 40.600 40.600 40.635 -0.035 RESID 54 (D): H 7.340 7.340 8.646 -1.306 RESID 55 (L): N 120.100 120.100 118.296 1.804 RESID 55 (L): HA 4.450 4.450 4.259 0.191 RESID 55 (L): C 176.900 176.900 176.210 0.690 RESID 55 (L): CA 54.800 54.800 55.576 -0.776 RESID 55 (L): CB 42.400 42.400 42.076 0.324 RESID 55 (L): H 7.540 7.540 8.114 -0.574 RESID 56 (A): N 118.800 118.800 118.211 0.589 RESID 56 (A): HA 4.200 4.200 4.435 -0.235 RESID 56 (A): C 176.600 176.600 175.522 1.078 RESID 56 (A): CA 51.800 51.800 51.273 0.527 RESID 56 (A): CB 16.800 16.800 19.697 -2.897 RESID 56 (A): H 7.900 7.900 7.427 0.473 RESID 57 (F): N 118.200 118.200 117.020 1.180 RESID 57 (F): HA 4.290 4.290 4.233 0.057 RESID 57 (F): C 175.300 175.300 173.943 1.357 RESID 57 (F): CA 59.000 59.000 58.594 0.405 RESID 57 (F): CB 39.500 39.500 38.437 1.063 RESID 57 (F): H 7.490 7.490 8.398 -0.908 RESID 58 (D): N 121.100 121.100 120.352 0.748 RESID 58 (D): HA 4.700 4.700 4.764 -0.064 RESID 58 (D): CA 53.100 53.100 54.040 -0.940 RESID 58 (D): CB 42.200 42.200 42.464 -0.264 RESID 58 (D): H 7.430 7.430 7.751 -0.321 RESID 59 (S): HA 4.190 4.190 4.192 -0.002 RESID 59 (S): C 176.300 176.300 175.651 0.649 RESID 59 (S): CA 61.300 61.300 62.172 -0.872 RESID 59 (S): CB 63.000 63.000 63.273 -0.273 RESID 59 (S): H 7.940 7.940 8.740 -0.800 RESID 60 (L): N 124.400 124.400 120.786 3.614 RESID 60 (L): HA 4.280 4.280 4.188 0.092 RESID 60 (L): C 179.500 179.500 178.075 1.425 RESID 60 (L): CA 57.600 57.600 57.684 -0.084 RESID 60 (L): CB 41.100 41.100 41.989 -0.889 RESID 60 (L): H 8.080 8.080 7.813 0.267 RESID 61 (V): N 121.600 121.600 120.286 1.314 RESID 61 (V): HA 3.690 3.690 3.676 0.014 RESID 61 (V): CA 65.900 65.900 66.323 -0.423 RESID 61 (V): CB 32.100 32.100 31.753 0.346 RESID 61 (V): H 7.970 7.970 7.724 0.246 RESID 62 (V): N 119.400 119.400 119.362 0.038 RESID 62 (V): HA 3.340 3.340 3.667 -0.327 RESID 62 (V): C 177.600 177.600 177.825 -0.225 RESID 62 (V): CA 67.400 67.400 66.275 1.125 RESID 62 (V): CB 31.400 31.400 31.263 0.137 RESID 62 (V): H 7.980 7.980 8.484 -0.504 RESID 63 (S): N 114.900 114.900 116.121 -1.221 RESID 63 (S): HA 4.260 4.260 4.400 -0.140 RESID 63 (S): C 177.200 177.200 176.670 0.530 RESID 63 (S): CA 61.700 61.700 61.120 0.580 RESID 63 (S): CB 62.600 62.600 62.993 -0.393 RESID 63 (S): H 7.930 7.930 7.891 0.039 RESID 64 (E): N 123.000 123.000 122.318 0.682 RESID 64 (E): HA 4.250 4.250 4.136 0.114 RESID 64 (E): C 179.000 179.000 178.773 0.227 RESID 64 (E): CA 59.000 59.000 58.910 0.090 RESID 64 (E): CB 29.400 29.400 29.470 -0.070 RESID 64 (E): H 7.890 7.890 7.743 0.147 RESID 65 (L): N 120.300 120.300 120.374 -0.074 RESID 65 (L): HA 3.920 3.920 4.166 -0.246 RESID 65 (L): C 178.000 178.000 178.045 -0.045 RESID 65 (L): CA 57.900 57.900 57.396 0.504 RESID 65 (L): CB 42.000 42.000 41.993 0.007 RESID 65 (L): H 8.690 8.690 7.875 0.815 RESID 66 (S): N 113.100 113.100 116.318 -3.218 RESID 66 (S): HA 3.840 3.840 4.198 -0.358 RESID 66 (S): C 178.300 178.300 176.639 1.661 RESID 66 (S): CA 61.600 61.600 61.622 -0.022 RESID 66 (S): CB 62.500 62.500 63.251 -0.751 RESID 66 (S): H 8.740 8.740 8.314 0.426 RESID 67 (L): N 121.000 121.000 123.984 -2.984 RESID 67 (L): HA 4.230 4.230 4.058 0.172 RESID 67 (L): C 179.300 179.300 178.385 0.915 RESID 67 (L): CA 58.400 58.400 57.776 0.624 RESID 67 (L): CB 41.900 41.900 41.660 0.240 RESID 67 (L): H 7.720 7.720 7.914 -0.194 RESID 68 (K): N 119.000 119.000 119.296 -0.296 RESID 68 (K): HA 4.160 4.160 3.979 0.181 RESID 68 (K): C 179.700 179.700 179.180 0.520 RESID 68 (K): CA 58.800 58.800 58.823 -0.023 RESID 68 (K): CB 32.800 32.800 32.035 0.765 RESID 68 (K): H 8.330 8.330 7.578 0.752 RESID 69 (L): N 119.400 119.400 118.895 0.505 RESID 69 (L): HA 4.260 4.260 4.103 0.157 RESID 69 (L): C 180.100 180.100 179.318 0.782 RESID 69 (L): CA 58.400 58.400 57.627 0.773 RESID 69 (L): CB 40.700 40.700 41.702 -1.002 RESID 69 (L): H 9.110 9.110 8.064 1.046 RESID 70 (R): N 121.300 121.300 119.815 1.485 RESID 70 (R): HA 4.100 4.100 3.994 0.106 RESID 70 (R): C 178.800 178.800 178.547 0.253 RESID 70 (R): CA 59.900 59.900 59.501 0.399 RESID 70 (R): CB 30.300 30.300 30.142 0.158 RESID 70 (R): H 7.850 7.850 8.195 -0.345 RESID 71 (K): N 118.500 118.500 117.893 0.607 RESID 71 (K): HA 4.140 4.140 4.235 -0.095 RESID 71 (K): C 178.500 178.500 178.303 0.197 RESID 71 (K): CA 59.300 59.300 58.375 0.925 RESID 71 (K): CB 33.600 33.600 32.323 1.277 RESID 71 (K): H 8.480 8.480 7.475 1.005 RESID 72 (E): N 113.300 113.300 117.855 -4.555 RESID 72 (E): HA 4.360 4.360 4.110 0.250 RESID 72 (E): C 177.300 177.300 177.622 -0.322 RESID 72 (E): CA 57.000 57.000 58.327 -1.327 RESID 72 (E): CB 30.100 30.100 29.982 0.118 RESID 72 (E): H 8.850 8.850 8.025 0.825 RESID 73 (F): N 112.100 112.100 116.389 -4.289 RESID 73 (F): HA 4.900 4.900 4.704 0.196 RESID 73 (F): C 175.700 175.700 176.239 -0.539 RESID 73 (F): CA 57.200 57.200 57.595 -0.395 RESID 73 (F): CB 41.200 41.200 40.572 0.628 RESID 73 (F): H 7.220 7.220 7.637 -0.417 RESID 74 (G): N 109.500 109.500 107.495 2.005 RESID 74 (G): C 174.100 174.100 174.732 -0.632 RESID 74 (G): CA 46.700 46.700 45.372 1.328 RESID 74 (G): H 7.570 7.570 7.959 -0.389 RESID 75 (V): N 121.600 121.600 122.335 -0.735 RESID 75 (V): HA 4.060 4.060 4.217 -0.157 RESID 75 (V): C 174.600 174.600 175.965 -1.365 RESID 75 (V): CA 61.900 61.900 62.986 -1.086 RESID 75 (V): CB 32.700 32.700 30.834 1.865 RESID 75 (V): H 7.630 7.630 7.736 -0.106 RESID 76 (T): N 118.700 118.700 121.213 -2.513 RESID 76 (T): HA 4.590 4.590 4.617 -0.027 RESID 76 (T): C 173.200 173.200 175.189 -1.989 RESID 76 (T): CA 59.800 59.800 60.746 -0.946 RESID 76 (T): CB 71.500 71.500 70.886 0.614 RESID 76 (T): H 8.280 8.280 7.708 0.572 RESID 77 (G): N 110.000 110.000 112.074 -2.074 RESID 77 (G): C 176.500 176.500 175.442 1.058 RESID 77 (G): CA 46.600 46.600 45.993 0.607 RESID 77 (G): H 8.450 8.450 8.708 -0.258 RESID 78 (V): N 111.400 111.400 115.713 -4.313 RESID 78 (V): HA 4.810 4.810 4.209 0.601 RESID 78 (V): C 176.300 176.300 175.623 0.677 RESID 78 (V): CA 59.800 59.800 60.787 -0.987 RESID 78 (V): CB 32.100 32.100 31.886 0.214 RESID 78 (V): H 8.490 8.490 7.603 0.887 RESID 79 (D): N 122.800 122.800 122.096 0.704 RESID 79 (D): HA 4.140 4.140 4.189 -0.049 RESID 79 (D): C 178.100 178.100 177.695 0.405 RESID 79 (D): CA 58.600 58.600 58.376 0.224 RESID 79 (D): CB 39.700 39.700 41.086 -1.386 RESID 79 (D): H 8.330 8.330 8.200 0.130 RESID 80 (D): N 117.100 117.100 118.982 -1.882 RESID 80 (D): HA 4.410 4.410 4.310 0.100 RESID 80 (D): C 178.200 178.200 178.236 -0.036 RESID 80 (D): CA 56.600 56.600 57.233 -0.633 RESID 80 (D): CB 39.800 39.800 40.630 -0.830 RESID 80 (D): H 8.530 8.530 8.687 -0.157 RESID 81 (E): N 119.300 119.300 118.758 0.542 RESID 81 (E): HA 4.090 4.090 4.010 0.080 RESID 81 (E): C 180.100 180.100 178.861 1.239 RESID 81 (E): CA 58.900 58.900 58.802 0.098 RESID 81 (E): CB 30.000 30.000 29.092 0.908 RESID 81 (E): H 7.970 7.970 8.409 -0.439 RESID 82 (L): N 119.100 119.100 118.435 0.665 RESID 82 (L): HA 3.920 3.920 3.933 -0.013 RESID 82 (L): C 178.200 178.200 178.470 -0.270 RESID 82 (L): CA 57.700 57.700 57.231 0.469 RESID 82 (L): CB 42.200 42.200 41.541 0.659 RESID 82 (L): H 8.200 8.200 7.822 0.378 RESID 83 (D): N 114.600 114.600 118.444 -3.844 RESID 83 (D): HA 4.470 4.470 4.240 0.230 RESID 83 (D): C 176.800 176.800 177.830 -1.030 RESID 83 (D): CA 56.200 56.200 56.506 -0.306 RESID 83 (D): CB 41.600 41.600 41.255 0.345 RESID 83 (D): H 7.450 7.450 7.487 -0.037 RESID 84 (L): N 115.900 115.900 117.897 -1.997 RESID 84 (L): HA 4.440 4.440 4.225 0.215 RESID 84 (L): C 177.800 177.800 177.447 0.353 RESID 84 (L): CA 54.200 54.200 55.792 -1.592 RESID 84 (L): CB 43.100 43.100 41.967 1.133 RESID 84 (L): H 7.140 7.140 7.357 -0.217 RESID 85 (L): N 119.300 119.300 117.721 1.579 RESID 85 (L): HA 4.150 4.150 4.090 0.060 RESID 85 (L): C 177.100 177.100 176.324 0.776 RESID 85 (L): CA 55.800 55.800 55.011 0.789 RESID 85 (L): CB 42.800 42.800 41.619 1.181 RESID 85 (L): H 7.130 7.130 7.239 -0.109 RESID 86 (E): N 120.000 120.000 123.075 -3.075 RESID 86 (E): HA 4.550 4.550 4.750 -0.200 RESID 86 (E): C 179.100 179.100 176.260 2.840 RESID 86 (E): CA 57.800 57.800 56.807 0.993 RESID 86 (E): CB 32.200 32.200 32.486 -0.286 RESID 86 (E): H 9.470 9.470 8.864 0.606 RESID 87 (T): N 109.500 109.500 107.861 1.639 RESID 87 (T): HA 5.300 5.300 5.156 0.144 RESID 87 (T): C 174.600 174.600 175.457 -0.857 RESID 87 (T): CA 59.000 59.000 59.524 -0.524 RESID 87 (T): CB 73.400 73.400 72.548 0.852 RESID 87 (T): H 7.730 7.730 7.798 -0.068 RESID 88 (V): N 121.700 121.700 119.916 1.784 RESID 88 (V): HA 3.460 3.460 3.658 -0.198 RESID 88 (V): C 178.200 178.200 177.226 0.974 RESID 88 (V): CA 66.500 66.500 66.662 -0.162 RESID 88 (V): CB 30.900 30.900 31.797 -0.897 RESID 88 (V): H 8.340 8.340 8.707 -0.367 RESID 89 (D): N 120.700 120.700 118.253 2.447 RESID 89 (D): HA 4.360 4.360 4.616 -0.256 RESID 89 (D): C 178.300 178.300 178.041 0.259 RESID 89 (D): CA 58.200 58.200 57.169 1.031 RESID 89 (D): CB 42.100 42.100 40.032 2.068 RESID 89 (D): H 8.540 8.540 8.969 -0.429 RESID 90 (E): N 115.900 115.900 120.390 -4.490 RESID 90 (E): HA 3.970 3.970 4.090 -0.120 RESID 90 (E): C 179.900 179.900 179.033 0.867 RESID 90 (E): CA 59.400 59.400 58.618 0.782 RESID 90 (E): CB 30.700 30.700 29.517 1.183 RESID 90 (E): H 7.640 7.640 7.620 0.020 RESID 91 (L): N 122.300 122.300 121.223 1.077 RESID 91 (L): HA 4.170 4.170 3.931 0.239 RESID 91 (L): C 177.600 177.600 178.236 -0.636 RESID 91 (L): CA 57.700 57.700 57.613 0.087 RESID 91 (L): CB 40.500 40.500 41.422 -0.923 RESID 91 (L): H 7.670 7.670 7.428 0.242 RESID 92 (F): N 119.500 119.500 118.312 1.188 RESID 92 (F): HA 3.980 3.980 3.919 0.061 RESID 92 (F): C 178.400 178.400 177.608 0.792 RESID 92 (F): CA 60.800 60.800 62.383 -1.583 RESID 92 (F): CB 37.600 37.600 38.278 -0.678 RESID 92 (F): H 8.320 8.320 8.206 0.114 RESID 93 (Q): N 116.900 116.900 118.399 -1.499 RESID 93 (Q): HA 4.090 4.090 4.239 -0.149 RESID 93 (Q): C 178.400 178.400 178.405 -0.005 RESID 93 (Q): CA 59.000 59.000 58.164 0.836 RESID 93 (Q): CB 28.800 28.800 27.944 0.856 RESID 93 (Q): H 8.280 8.280 8.221 0.059 RESID 94 (L): N 122.100 122.100 121.576 0.524 RESID 94 (L): HA 4.230 4.230 4.136 0.094 RESID 94 (L): C 178.800 178.800 178.304 0.496 RESID 94 (L): CA 58.600 58.600 57.831 0.769 RESID 94 (L): CB 42.300 42.300 41.730 0.570 RESID 94 (L): H 7.890 7.890 7.689 0.201 RESID 95 (V): N 118.800 118.800 119.038 -0.238 RESID 95 (V): HA 3.430 3.430 3.507 -0.077 RESID 95 (V): C 177.600 177.600 178.521 -0.921 RESID 95 (V): CA 67.200 67.200 66.558 0.642 RESID 95 (V): CB 31.100 31.100 30.709 0.391 RESID 95 (V): H 8.120 8.120 7.976 0.144 RESID 96 (E): N 119.000 119.000 118.754 0.246 RESID 96 (E): HA 4.000 4.000 3.913 0.087 RESID 96 (E): C 178.900 178.900 178.703 0.197 RESID 96 (E): CA 59.600 59.600 59.678 -0.078 RESID 96 (E): CB 29.500 29.500 29.273 0.227 RESID 96 (E): H 8.330 8.330 8.039 0.291 RESID 97 (K): N 117.900 117.900 120.178 -2.278 RESID 97 (K): HA 4.090 4.090 3.979 0.111 RESID 97 (K): C 176.700 176.700 178.949 -2.249 RESID 97 (K): CA 58.900 58.900 59.303 -0.403 RESID 97 (K): CB 32.800 32.800 32.634 0.166 RESID 97 (K): H 7.970 7.970 7.778 0.192 RESID 98 (H): N 116.900 116.900 117.882 -0.982 RESID 98 (H): HA 4.450 4.450 4.371 0.079 RESID 98 (H): C 176.700 176.700 177.390 -0.690 RESID 98 (H): CA 58.800 58.800 58.814 -0.014 RESID 98 (H): CB 31.800 31.800 29.777 2.023 RESID 98 (H): H 7.830 7.830 8.111 -0.281 RESID 99 (R): N 120.500 120.500 119.216 1.284 RESID 99 (R): HA 4.290 4.290 3.891 0.399 RESID 99 (R): C 176.700 176.700 177.355 -0.655 RESID 99 (R): CA 57.400 57.400 58.675 -1.275 RESID 99 (R): CB 30.100 30.100 30.428 -0.328 RESID 99 (R): H 8.250 8.250 7.690 0.560 RESID 100 (A): N 123.600 123.600 120.170 3.430 RESID 100 (A): HA 4.370 4.370 4.383 -0.013 RESID 100 (A): C 178.000 178.000 178.238 -0.238 RESID 100 (A): CA 52.900 52.900 53.161 -0.261 RESID 100 (A): CB 19.100 19.100 19.671 -0.571 RESID 100 (A): H 8.140 8.140 7.542 0.598 RESID 101 (A): N 122.800 122.800 122.577 0.223 RESID 101 (A): HA 4.360 4.360 4.309 0.051 RESID 101 (A): C 178.400 178.400 177.832 0.568 RESID 101 (A): CA 52.800 52.800 51.662 1.138 RESID 101 (A): CB 19.200 19.200 17.869 1.331 RESID 101 (A): H 8.110 8.110 7.742 0.368 RESID 102 (G): N 108.300 108.300 111.643 -3.343 RESID 102 (G): C 173.600 173.600 173.301 0.299 RESID 102 (G): CA 45.400 45.400 45.277 0.123 RESID 102 (G): H 8.300 8.300 8.385 -0.085 N HA C CA CB H RESID 15 (E): ----- 0.021 ----- 0.570 0.087 ----- RESID 16 (N): ----- ----- 0.674 ----- ----- ----- RESID 17 (L): ----- -0.436 1.206 1.272 -2.278 ----- RESID 18 (Y): ----- 0.275 0.313 -0.489 1.448 ----- RESID 19 (F): ----- ----- ----- 1.083 ----- ----- RESID 20 (Q): ----- 0.065 ----- 0.184 1.244 ----- RESID 23 (M): ----- 0.026 ----- -0.696 ----- ----- RESID 24 (P): ----- -0.239 ----- 0.768 -0.172 ----- RESID 27 (M): ----- -0.669 0.027 2.441 -1.773 ----- RESID 28 (E): -2.910 -0.616 -0.468 -0.002 -0.307 -0.092 RESID 29 (D): -0.843 0.047 0.543 -0.289 1.949 -0.545 RESID 30 (H): 0.840 0.273 1.342 0.452 1.353 0.059 RESID 31 (L): -0.429 -0.182 0.343 0.776 -0.366 0.732 RESID 32 (L): -0.326 0.033 0.171 0.383 0.549 0.396 RESID 33 (T): 1.151 0.532 -0.693 1.954 -0.742 0.622 RESID 34 (V): -0.671 0.068 0.795 0.072 0.544 0.556 RESID 35 (L): 1.030 0.066 0.443 -0.182 1.185 0.210 RESID 36 (S): 2.300 -0.058 0.359 -0.840 0.347 0.787 RESID 37 (V): -1.716 -0.093 1.968 0.293 0.343 0.821 RESID 38 (A): -1.357 0.198 -0.767 0.027 -0.610 0.610 RESID 39 (S): -3.924 0.100 -0.070 -0.820 2.375 -0.118 RESID 40 (G): 3.593 ----- 0.246 0.786 ----- 0.350 RESID 41 (V): 5.428 -0.123 ----- 1.620 1.925 0.347 RESID 42 (P): ----- -0.182 -0.876 0.594 0.466 ----- RESID 43 (K): 5.724 -0.280 -0.867 0.625 0.661 -0.259 RESID 44 (E): -3.803 0.056 -0.191 -0.063 -0.630 0.704 RESID 45 (E): 1.490 0.032 -0.516 -0.492 -0.539 0.234 RESID 46 (I): 1.799 -0.011 -1.370 0.619 0.146 0.410 RESID 47 (S): 2.249 0.092 -0.397 0.346 1.665 0.459 RESID 48 (R): -0.096 -0.717 -0.271 1.057 -0.327 0.117 RESID 49 (D): -1.947 -0.193 0.602 0.675 0.035 0.088 RESID 50 (S): 2.397 -0.051 -1.357 2.308 -1.189 0.439 RESID 51 (R): -1.367 0.247 1.329 -1.256 -0.459 0.342 RESID 52 (M): 3.337 -0.762 2.539 4.455 -2.358 -0.559 RESID 53 (E): -2.846 0.129 0.531 -1.303 0.330 0.937 RESID 54 (D): 2.664 0.126 -0.232 0.526 -0.035 -1.306 RESID 55 (L): 1.804 0.191 0.690 -0.776 0.324 -0.574 RESID 56 (A): 0.589 -0.235 1.078 0.527 -2.897 0.473 RESID 57 (F): 1.180 0.057 1.357 0.405 1.063 -0.908 RESID 58 (D): 0.748 -0.064 ----- -0.940 -0.264 -0.321 RESID 59 (S): ----- -0.002 0.649 -0.872 -0.273 -0.800 RESID 60 (L): 3.614 0.092 1.425 -0.084 -0.889 0.267 RESID 61 (V): 1.314 0.014 ----- -0.423 0.346 0.246 RESID 62 (V): 0.038 -0.327 -0.225 1.125 0.137 -0.504 RESID 63 (S): -1.221 -0.140 0.530 0.580 -0.393 0.039 RESID 64 (E): 0.682 0.114 0.227 0.090 -0.070 0.147 RESID 65 (L): -0.074 -0.246 -0.045 0.504 0.007 0.815 RESID 66 (S): -3.218 -0.358 1.661 -0.022 -0.751 0.426 RESID 67 (L): -2.984 0.172 0.915 0.624 0.240 -0.194 RESID 68 (K): -0.296 0.181 0.520 -0.023 0.765 0.752 RESID 69 (L): 0.505 0.157 0.782 0.773 -1.002 1.046 RESID 70 (R): 1.485 0.106 0.253 0.399 0.158 -0.345 RESID 71 (K): 0.607 -0.095 0.197 0.925 1.277 1.005 RESID 72 (E): -4.555 0.250 -0.322 -1.327 0.118 0.825 RESID 73 (F): -4.289 0.196 -0.539 -0.395 0.628 -0.417 RESID 74 (G): 2.005 ----- -0.632 1.328 ----- -0.389 RESID 75 (V): -0.735 -0.157 -1.365 -1.086 1.865 -0.106 RESID 76 (T): -2.513 -0.027 -1.989 -0.946 0.614 0.572 RESID 77 (G): -2.074 ----- 1.058 0.607 ----- -0.258 RESID 78 (V): -4.313 0.601 0.677 -0.987 0.214 0.887 RESID 79 (D): 0.704 -0.049 0.405 0.224 -1.386 0.130 RESID 80 (D): -1.882 0.100 -0.036 -0.633 -0.830 -0.157 RESID 81 (E): 0.542 0.080 1.239 0.098 0.908 -0.439 RESID 82 (L): 0.665 -0.013 -0.270 0.469 0.659 0.378 RESID 83 (D): -3.844 0.230 -1.030 -0.306 0.345 -0.037 RESID 84 (L): -1.997 0.215 0.353 -1.592 1.133 -0.217 RESID 85 (L): 1.579 0.060 0.776 0.789 1.181 -0.109 RESID 86 (E): -3.075 -0.200 2.840 0.993 -0.286 0.606 RESID 87 (T): 1.639 0.144 -0.857 -0.524 0.852 -0.068 RESID 88 (V): 1.784 -0.198 0.974 -0.162 -0.897 -0.367 RESID 89 (D): 2.447 -0.256 0.259 1.031 2.068 -0.429 RESID 90 (E): -4.490 -0.120 0.867 0.782 1.183 0.020 RESID 91 (L): 1.077 0.239 -0.636 0.087 -0.923 0.242 RESID 92 (F): 1.188 0.061 0.792 -1.583 -0.678 0.114 RESID 93 (Q): -1.499 -0.149 -0.005 0.836 0.856 0.059 RESID 94 (L): 0.524 0.094 0.496 0.769 0.570 0.201 RESID 95 (V): -0.238 -0.077 -0.921 0.642 0.391 0.144 RESID 96 (E): 0.246 0.087 0.197 -0.078 0.227 0.291 RESID 97 (K): -2.278 0.111 -2.249 -0.403 0.166 0.192 RESID 98 (H): -0.982 0.079 -0.690 -0.014 2.023 -0.281 RESID 99 (R): 1.284 0.399 -0.655 -1.275 -0.328 0.560 RESID 100 (A): 3.430 -0.013 -0.238 -0.261 -0.571 0.598 RESID 101 (A): 0.223 0.051 0.568 1.138 1.331 0.368 RESID 102 (G): -3.343 ----- 0.299 0.123 ----- -0.085 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 73 Average Difference: 0.085 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 87 Average Difference: -0.016 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 76 Average Difference: -0.194 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 84 Average Difference: -0.232 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 78 Average Difference: -0.170 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 74 Average Difference: -0.145 +/- 0.483 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.282 0.068 RESID 14 (R): CA 56.300 56.300 57.188 -0.888 RESID 14 (R): CB 30.700 30.700 30.902 -0.202 RESID 15 (E): HA 4.240 4.240 4.427 -0.187 RESID 15 (E): CA 57.100 57.100 56.004 1.096 RESID 15 (E): CB 29.900 29.900 28.701 1.199 RESID 16 (N): C 175.100 175.100 175.761 -0.661 RESID 17 (L): HA 4.240 4.240 4.026 0.214 RESID 17 (L): C 177.000 177.000 175.191 1.809 RESID 17 (L): CA 55.500 55.500 55.386 0.114 RESID 17 (L): CB 42.200 42.200 41.462 0.738 RESID 18 (Y): HA 4.550 4.550 4.771 -0.221 RESID 18 (Y): C 175.600 175.600 174.200 1.400 RESID 18 (Y): CA 57.800 57.800 56.682 1.118 RESID 18 (Y): CB 38.600 38.600 38.546 0.054 RESID 19 (F): CA 57.800 57.800 57.441 0.360 RESID 20 (Q): HA 4.260 4.260 4.748 -0.488 RESID 20 (Q): CA 56.000 56.000 55.140 0.860 RESID 20 (Q): CB 29.200 29.200 28.983 0.217 RESID 23 (M): HA 4.740 4.740 5.048 -0.308 RESID 23 (M): CA 53.200 53.200 53.268 -0.068 RESID 24 (P): HA 4.440 4.440 4.554 -0.114 RESID 24 (P): CA 63.300 63.300 63.855 -0.555 RESID 24 (P): CB 32.200 32.200 31.137 1.063 RESID 27 (M): HA 4.350 4.350 4.649 -0.299 RESID 27 (M): C 177.700 177.700 175.407 2.293 RESID 27 (M): CA 58.900 58.900 57.166 1.734 RESID 27 (M): CB 32.800 32.800 33.215 -0.415 RESID 28 (E): N 119.500 119.500 121.310 -1.810 RESID 28 (E): HA 3.810 3.810 2.950 0.860 RESID 28 (E): C 178.000 178.000 177.942 0.058 RESID 28 (E): CA 60.200 60.200 59.593 0.607 RESID 28 (E): CB 29.400 29.400 29.079 0.321 RESID 28 (E): H 8.360 8.360 8.750 -0.390 RESID 29 (D): N 117.800 117.800 118.802 -1.002 RESID 29 (D): HA 4.480 4.480 4.404 0.076 RESID 29 (D): C 179.100 179.100 177.307 1.793 RESID 29 (D): CA 57.900 57.900 56.872 1.028 RESID 29 (D): CB 42.200 42.200 40.193 2.007 RESID 29 (D): H 8.260 8.260 8.165 0.095 RESID 30 (H): N 120.400 120.400 120.648 -0.248 RESID 30 (H): HA 4.620 4.620 4.355 0.265 RESID 30 (H): C 178.200 178.200 177.338 0.862 RESID 30 (H): CA 58.600 58.600 59.595 -0.995 RESID 30 (H): CB 31.600 31.600 30.103 1.497 RESID 30 (H): H 8.360 8.360 7.831 0.529 RESID 31 (L): N 120.500 120.500 119.968 0.532 RESID 31 (L): HA 4.050 4.050 4.164 -0.114 RESID 31 (L): C 178.700 178.700 178.875 -0.175 RESID 31 (L): CA 58.100 58.100 57.993 0.107 RESID 31 (L): CB 41.300 41.300 41.219 0.081 RESID 31 (L): H 8.770 8.770 8.303 0.467 RESID 32 (L): N 118.700 118.700 120.163 -1.463 RESID 32 (L): HA 4.080 4.080 4.089 -0.009 RESID 32 (L): C 179.300 179.300 178.675 0.625 RESID 32 (L): CA 58.600 58.600 58.525 0.075 RESID 32 (L): CB 41.800 41.800 41.522 0.278 RESID 32 (L): H 8.640 8.640 7.889 0.751 RESID 33 (T): N 117.500 117.500 115.839 1.661 RESID 33 (T): HA 4.690 4.690 4.050 0.640 RESID 33 (T): C 176.000 176.000 176.549 -0.549 RESID 33 (T): CA 68.500 68.500 66.832 1.668 RESID 33 (T): CB 68.000 68.000 68.635 -0.635 RESID 33 (T): H 8.310 8.310 7.673 0.637 RESID 34 (V): N 121.300 121.300 122.265 -0.965 RESID 34 (V): HA 3.710 3.710 3.722 -0.012 RESID 34 (V): C 178.600 178.600 177.699 0.901 RESID 34 (V): CA 66.500 66.500 67.014 -0.514 RESID 34 (V): CB 31.500 31.500 31.534 -0.034 RESID 34 (V): H 8.300 8.300 7.877 0.423 RESID 35 (L): N 119.200 119.200 118.618 0.582 RESID 35 (L): HA 4.040 4.040 4.105 -0.065 RESID 35 (L): C 179.700 179.700 179.624 0.076 RESID 35 (L): CA 57.900 57.900 57.570 0.330 RESID 35 (L): CB 42.600 42.600 41.230 1.370 RESID 35 (L): H 8.510 8.510 8.395 0.115 RESID 36 (S): N 118.100 118.100 115.405 2.695 RESID 36 (S): HA 4.450 4.450 4.433 0.017 RESID 36 (S): C 177.400 177.400 176.234 1.166 RESID 36 (S): CA 60.600 60.600 61.265 -0.665 RESID 36 (S): CB 63.600 63.600 62.908 0.692 RESID 36 (S): H 8.590 8.590 7.735 0.855 RESID 37 (V): N 121.100 121.100 120.218 0.882 RESID 37 (V): HA 3.740 3.740 3.835 -0.095 RESID 37 (V): C 179.000 179.000 177.710 1.290 RESID 37 (V): CA 65.900 65.900 65.653 0.246 RESID 37 (V): CB 31.800 31.800 31.937 -0.137 RESID 37 (V): H 8.650 8.650 7.567 1.083 RESID 38 (A): N 119.400 119.400 121.761 -2.361 RESID 38 (A): HA 4.240 4.240 4.196 0.044 RESID 38 (A): C 178.100 178.100 179.113 -1.013 RESID 38 (A): CA 54.600 54.600 54.810 -0.210 RESID 38 (A): CB 18.500 18.500 18.931 -0.431 RESID 38 (A): H 8.220 8.220 8.031 0.189 RESID 39 (S): N 108.300 108.300 113.023 -4.723 RESID 39 (S): HA 4.450 4.450 4.497 -0.047 RESID 39 (S): C 175.900 175.900 175.299 0.601 RESID 39 (S): CA 59.700 59.700 59.008 0.692 RESID 39 (S): CB 66.600 66.600 64.050 2.550 RESID 39 (S): H 8.070 8.070 7.853 0.217 RESID 40 (G): N 112.800 112.800 109.296 3.504 RESID 40 (G): C 173.900 173.900 173.940 -0.040 RESID 40 (G): CA 45.900 45.900 45.698 0.202 RESID 40 (G): H 8.290 8.290 7.943 0.347 RESID 41 (V): N 125.300 125.300 115.623 9.677 RESID 41 (V): HA 4.360 4.360 4.688 -0.328 RESID 41 (V): CA 60.100 60.100 57.979 2.121 RESID 41 (V): CB 33.600 33.600 32.523 1.077 RESID 41 (V): H 8.060 8.060 7.443 0.617 RESID 42 (P): HA 4.260 4.260 4.470 -0.210 RESID 42 (P): C 177.200 177.200 178.044 -0.844 RESID 42 (P): CA 63.300 63.300 63.188 0.112 RESID 42 (P): CB 32.700 32.700 32.187 0.513 RESID 43 (K): N 125.300 125.300 121.635 3.665 RESID 43 (K): HA 3.740 3.740 4.064 -0.324 RESID 43 (K): C 178.200 178.200 177.338 0.862 RESID 43 (K): CA 60.500 60.500 59.507 0.993 RESID 43 (K): CB 32.900 32.900 32.439 0.461 RESID 43 (K): H 8.530 8.530 8.713 -0.183 RESID 44 (E): N 114.600 114.600 115.807 -1.207 RESID 44 (E): HA 4.220 4.220 4.336 -0.116 RESID 44 (E): C 177.300 177.300 178.462 -1.162 RESID 44 (E): CA 58.600 58.600 58.321 0.279 RESID 44 (E): CB 28.600 28.600 28.804 -0.204 RESID 44 (E): H 9.250 9.250 8.401 0.849 RESID 45 (E): N 117.600 117.600 118.842 -1.242 RESID 45 (E): HA 4.370 4.370 4.178 0.192 RESID 45 (E): C 175.700 175.700 177.007 -1.307 RESID 45 (E): CA 55.900 55.900 57.928 -2.027 RESID 45 (E): CB 29.800 29.800 30.096 -0.296 RESID 45 (E): H 8.030 8.030 7.675 0.355 RESID 46 (I): N 121.600 121.600 120.409 1.191 RESID 46 (I): HA 4.160 4.160 4.171 -0.011 RESID 46 (I): C 174.100 174.100 175.828 -1.728 RESID 46 (I): CA 61.700 61.700 60.962 0.737 RESID 46 (I): CB 39.100 39.100 37.127 1.973 RESID 46 (I): H 7.690 7.690 7.257 0.433 RESID 47 (S): N 121.200 121.200 120.508 0.692 RESID 47 (S): HA 4.880 4.880 4.367 0.513 RESID 47 (S): C 175.500 175.500 174.972 0.528 RESID 47 (S): CA 56.200 56.200 57.808 -1.608 RESID 47 (S): CB 66.600 66.600 62.813 3.787 RESID 47 (S): H 8.830 8.830 8.348 0.482 RESID 48 (R): N 120.500 120.500 117.417 3.083 RESID 48 (R): HA 3.750 3.750 3.682 0.068 RESID 48 (R): C 175.700 175.700 175.438 0.262 RESID 48 (R): CA 59.200 59.200 58.359 0.841 RESID 48 (R): CB 29.800 29.800 28.408 1.392 RESID 48 (R): H 8.980 8.980 8.334 0.646 RESID 49 (D): N 113.700 113.700 123.397 -9.697 RESID 49 (D): HA 4.740 4.740 4.410 0.330 RESID 49 (D): C 176.900 176.900 175.321 1.579 RESID 49 (D): CA 53.800 53.800 55.085 -1.285 RESID 49 (D): CB 41.200 41.200 40.450 0.750 RESID 49 (D): H 7.900 7.900 7.875 0.024 RESID 50 (S): N 118.800 118.800 118.389 0.411 RESID 50 (S): HA 4.270 4.270 4.652 -0.382 RESID 50 (S): C 173.000 173.000 172.906 0.094 RESID 50 (S): CA 61.400 61.400 57.501 3.899 RESID 50 (S): CB 63.100 63.100 66.487 -3.387 RESID 50 (S): H 7.900 7.900 7.898 0.002 RESID 51 (R): N 123.000 123.000 122.251 0.749 RESID 51 (R): HA 4.750 4.750 4.654 0.096 RESID 51 (R): C 178.000 178.000 177.394 0.606 RESID 51 (R): CA 55.300 55.300 55.025 0.275 RESID 51 (R): CB 30.200 30.200 31.129 -0.929 RESID 51 (R): H 9.090 9.090 8.669 0.421 RESID 52 (M): N 122.900 122.900 121.463 1.437 RESID 52 (M): HA 3.950 3.950 4.528 -0.578 RESID 52 (M): C 179.600 179.600 177.770 1.830 RESID 52 (M): CA 57.700 57.700 53.198 4.502 RESID 52 (M): CB 30.000 30.000 31.157 -1.157 RESID 52 (M): H 8.100 8.100 8.701 -0.601 RESID 53 (E): N 118.000 118.000 119.566 -1.566 RESID 53 (E): HA 4.300 4.300 4.377 -0.077 RESID 53 (E): C 177.800 177.800 177.473 0.327 RESID 53 (E): CA 58.400 58.400 59.261 -0.861 RESID 53 (E): CB 29.100 29.100 29.286 -0.186 RESID 53 (E): H 9.220 9.220 8.535 0.685 RESID 54 (D): N 118.800 118.800 118.524 0.276 RESID 54 (D): HA 4.740 4.740 4.659 0.081 RESID 54 (D): C 176.500 176.500 177.709 -1.209 RESID 54 (D): CA 55.900 55.900 55.644 0.256 RESID 54 (D): CB 40.600 40.600 41.638 -1.038 RESID 54 (D): H 7.340 7.340 7.824 -0.484 RESID 55 (L): N 120.100 120.100 118.454 1.646 RESID 55 (L): HA 4.450 4.450 4.419 0.031 RESID 55 (L): C 176.900 176.900 177.089 -0.189 RESID 55 (L): CA 54.800 54.800 55.651 -0.851 RESID 55 (L): CB 42.400 42.400 42.599 -0.199 RESID 55 (L): H 7.540 7.540 7.554 -0.014 RESID 56 (A): N 118.800 118.800 118.018 0.782 RESID 56 (A): HA 4.200 4.200 4.326 -0.126 RESID 56 (A): C 176.600 176.600 175.855 0.745 RESID 56 (A): CA 51.800 51.800 52.474 -0.674 RESID 56 (A): CB 16.800 16.800 19.189 -2.389 RESID 56 (A): H 7.900 7.900 7.777 0.123 RESID 57 (F): N 118.200 118.200 118.042 0.158 RESID 57 (F): HA 4.290 4.290 4.664 -0.374 RESID 57 (F): C 175.300 175.300 175.181 0.119 RESID 57 (F): CA 59.000 59.000 58.493 0.507 RESID 57 (F): CB 39.500 39.500 40.583 -1.083 RESID 57 (F): H 7.490 7.490 7.682 -0.192 RESID 58 (D): N 121.100 121.100 120.495 0.605 RESID 58 (D): HA 4.700 4.700 4.685 0.015 RESID 58 (D): CA 53.100 53.100 54.179 -1.079 RESID 58 (D): CB 42.200 42.200 42.504 -0.304 RESID 58 (D): H 7.430 7.430 7.901 -0.471 RESID 59 (S): HA 4.190 4.190 4.222 -0.032 RESID 59 (S): C 176.300 176.300 176.129 0.171 RESID 59 (S): CA 61.300 61.300 61.905 -0.605 RESID 59 (S): CB 63.000 63.000 63.231 -0.231 RESID 59 (S): H 7.940 7.940 8.800 -0.860 RESID 60 (L): N 124.400 124.400 121.019 3.381 RESID 60 (L): HA 4.280 4.280 4.148 0.132 RESID 60 (L): C 179.500 179.500 178.492 1.008 RESID 60 (L): CA 57.600 57.600 57.817 -0.217 RESID 60 (L): CB 41.100 41.100 41.913 -0.813 RESID 60 (L): H 8.080 8.080 7.719 0.361 RESID 61 (V): N 121.600 121.600 119.083 2.517 RESID 61 (V): HA 3.690 3.690 3.641 0.049 RESID 61 (V): CA 65.900 65.900 66.308 -0.408 RESID 61 (V): CB 32.100 32.100 31.547 0.553 RESID 61 (V): H 7.970 7.970 7.399 0.571 RESID 62 (V): N 119.400 119.400 120.255 -0.855 RESID 62 (V): HA 3.340 3.340 3.605 -0.265 RESID 62 (V): C 177.600 177.600 178.006 -0.406 RESID 62 (V): CA 67.400 67.400 67.226 0.174 RESID 62 (V): CB 31.400 31.400 31.213 0.187 RESID 62 (V): H 7.980 7.980 8.441 -0.461 RESID 63 (S): N 114.900 114.900 115.261 -0.361 RESID 63 (S): HA 4.260 4.260 4.138 0.122 RESID 63 (S): C 177.200 177.200 176.563 0.637 RESID 63 (S): CA 61.700 61.700 61.690 0.010 RESID 63 (S): CB 62.600 62.600 62.825 -0.225 RESID 63 (S): H 7.930 7.930 7.839 0.091 RESID 64 (E): N 123.000 123.000 122.281 0.719 RESID 64 (E): HA 4.250 4.250 4.161 0.089 RESID 64 (E): C 179.000 179.000 178.889 0.111 RESID 64 (E): CA 59.000 59.000 58.814 0.186 RESID 64 (E): CB 29.400 29.400 29.534 -0.134 RESID 64 (E): H 7.890 7.890 7.971 -0.081 RESID 65 (L): N 120.300 120.300 120.805 -0.505 RESID 65 (L): HA 3.920 3.920 4.184 -0.264 RESID 65 (L): C 178.000 178.000 178.281 -0.281 RESID 65 (L): CA 57.900 57.900 57.586 0.314 RESID 65 (L): CB 42.000 42.000 41.958 0.042 RESID 65 (L): H 8.690 8.690 8.133 0.557 RESID 66 (S): N 113.100 113.100 115.252 -2.152 RESID 66 (S): HA 3.840 3.840 4.102 -0.262 RESID 66 (S): C 178.300 178.300 176.716 1.584 RESID 66 (S): CA 61.600 61.600 61.592 0.008 RESID 66 (S): CB 62.500 62.500 63.060 -0.560 RESID 66 (S): H 8.740 8.740 8.110 0.630 RESID 67 (L): N 121.000 121.000 121.594 -0.594 RESID 67 (L): HA 4.230 4.230 4.101 0.129 RESID 67 (L): C 179.300 179.300 178.288 1.012 RESID 67 (L): CA 58.400 58.400 57.781 0.620 RESID 67 (L): CB 41.900 41.900 41.979 -0.079 RESID 67 (L): H 7.720 7.720 7.864 -0.144 RESID 68 (K): N 119.000 119.000 119.323 -0.323 RESID 68 (K): HA 4.160 4.160 4.100 0.060 RESID 68 (K): C 179.700 179.700 178.985 0.715 RESID 68 (K): CA 58.800 58.800 58.797 0.003 RESID 68 (K): CB 32.800 32.800 32.154 0.646 RESID 68 (K): H 8.330 8.330 7.681 0.649 RESID 69 (L): N 119.400 119.400 118.720 0.680 RESID 69 (L): HA 4.260 4.260 4.163 0.097 RESID 69 (L): C 180.100 180.100 179.006 1.094 RESID 69 (L): CA 58.400 58.400 58.204 0.196 RESID 69 (L): CB 40.700 40.700 41.565 -0.865 RESID 69 (L): H 9.110 9.110 8.274 0.836 RESID 70 (R): N 121.300 121.300 118.368 2.932 RESID 70 (R): HA 4.100 4.100 4.064 0.036 RESID 70 (R): C 178.800 178.800 178.378 0.422 RESID 70 (R): CA 59.900 59.900 59.561 0.339 RESID 70 (R): CB 30.300 30.300 30.073 0.227 RESID 70 (R): H 7.850 7.850 7.836 0.014 RESID 71 (K): N 118.500 118.500 119.196 -0.696 RESID 71 (K): HA 4.140 4.140 4.241 -0.101 RESID 71 (K): C 178.500 178.500 178.547 -0.047 RESID 71 (K): CA 59.300 59.300 58.391 0.909 RESID 71 (K): CB 33.600 33.600 32.392 1.208 RESID 71 (K): H 8.480 8.480 7.568 0.912 RESID 72 (E): N 113.300 113.300 118.295 -4.995 RESID 72 (E): HA 4.360 4.360 3.982 0.378 RESID 72 (E): C 177.300 177.300 177.976 -0.676 RESID 72 (E): CA 57.000 57.000 58.755 -1.756 RESID 72 (E): CB 30.100 30.100 29.840 0.261 RESID 72 (E): H 8.850 8.850 8.221 0.629 RESID 73 (F): N 112.100 112.100 114.538 -2.438 RESID 73 (F): HA 4.900 4.900 4.629 0.271 RESID 73 (F): C 175.700 175.700 176.236 -0.536 RESID 73 (F): CA 57.200 57.200 58.097 -0.897 RESID 73 (F): CB 41.200 41.200 40.620 0.580 RESID 73 (F): H 7.220 7.220 7.793 -0.573 RESID 74 (G): N 109.500 109.500 107.547 1.953 RESID 74 (G): C 174.100 174.100 174.428 -0.328 RESID 74 (G): CA 46.700 46.700 44.996 1.704 RESID 74 (G): H 7.570 7.570 8.136 -0.566 RESID 75 (V): N 121.600 121.600 122.140 -0.540 RESID 75 (V): HA 4.060 4.060 3.911 0.149 RESID 75 (V): C 174.600 174.600 175.570 -0.970 RESID 75 (V): CA 61.900 61.900 63.234 -1.334 RESID 75 (V): CB 32.700 32.700 30.399 2.301 RESID 75 (V): H 7.630 7.630 7.837 -0.207 RESID 76 (T): N 118.700 118.700 120.980 -2.280 RESID 76 (T): HA 4.590 4.590 4.547 0.043 RESID 76 (T): C 173.200 173.200 175.126 -1.926 RESID 76 (T): CA 59.800 59.800 59.872 -0.072 RESID 76 (T): CB 71.500 71.500 71.024 0.476 RESID 76 (T): H 8.280 8.280 7.722 0.558 RESID 77 (G): N 110.000 110.000 112.563 -2.563 RESID 77 (G): C 176.500 176.500 175.194 1.306 RESID 77 (G): CA 46.600 46.600 45.992 0.608 RESID 77 (G): H 8.450 8.450 8.850 -0.400 RESID 78 (V): N 111.400 111.400 111.570 -0.170 RESID 78 (V): HA 4.810 4.810 4.399 0.411 RESID 78 (V): C 176.300 176.300 176.101 0.199 RESID 78 (V): CA 59.800 59.800 60.687 -0.887 RESID 78 (V): CB 32.100 32.100 31.803 0.297 RESID 78 (V): H 8.490 8.490 7.738 0.752 RESID 79 (D): N 122.800 122.800 122.702 0.098 RESID 79 (D): HA 4.140 4.140 4.130 0.010 RESID 79 (D): C 178.100 178.100 177.381 0.719 RESID 79 (D): CA 58.600 58.600 58.101 0.499 RESID 79 (D): CB 39.700 39.700 40.788 -1.088 RESID 79 (D): H 8.330 8.330 8.531 -0.201 RESID 80 (D): N 117.100 117.100 119.071 -1.971 RESID 80 (D): HA 4.410 4.410 4.324 0.086 RESID 80 (D): C 178.200 178.200 178.311 -0.111 RESID 80 (D): CA 56.600 56.600 57.273 -0.673 RESID 80 (D): CB 39.800 39.800 40.734 -0.934 RESID 80 (D): H 8.530 8.530 8.801 -0.271 RESID 81 (E): N 119.300 119.300 119.244 0.056 RESID 81 (E): HA 4.090 4.090 4.034 0.056 RESID 81 (E): C 180.100 180.100 179.018 1.082 RESID 81 (E): CA 58.900 58.900 58.837 0.063 RESID 81 (E): CB 30.000 30.000 29.487 0.513 RESID 81 (E): H 7.970 7.970 8.428 -0.458 RESID 82 (L): N 119.100 119.100 118.891 0.209 RESID 82 (L): HA 3.920 3.920 3.980 -0.060 RESID 82 (L): C 178.200 178.200 178.890 -0.690 RESID 82 (L): CA 57.700 57.700 57.387 0.313 RESID 82 (L): CB 42.200 42.200 41.756 0.444 RESID 82 (L): H 8.200 8.200 7.930 0.270 RESID 83 (D): N 114.600 114.600 118.259 -3.659 RESID 83 (D): HA 4.470 4.470 4.306 0.164 RESID 83 (D): C 176.800 176.800 177.669 -0.869 RESID 83 (D): CA 56.200 56.200 56.213 -0.013 RESID 83 (D): CB 41.600 41.600 41.413 0.187 RESID 83 (D): H 7.450 7.450 7.640 -0.190 RESID 84 (L): N 115.900 115.900 118.739 -2.839 RESID 84 (L): HA 4.440 4.440 4.287 0.153 RESID 84 (L): C 177.800 177.800 177.353 0.447 RESID 84 (L): CA 54.200 54.200 54.906 -0.706 RESID 84 (L): CB 43.100 43.100 42.009 1.091 RESID 84 (L): H 7.140 7.140 7.335 -0.195 RESID 85 (L): N 119.300 119.300 118.715 0.585 RESID 85 (L): HA 4.150 4.150 4.135 0.015 RESID 85 (L): C 177.100 177.100 176.152 0.948 RESID 85 (L): CA 55.800 55.800 55.250 0.550 RESID 85 (L): CB 42.800 42.800 42.328 0.472 RESID 85 (L): H 7.130 7.130 6.951 0.179 RESID 86 (E): N 120.000 120.000 118.495 1.505 RESID 86 (E): HA 4.550 4.550 4.584 -0.034 RESID 86 (E): C 179.100 179.100 175.917 3.183 RESID 86 (E): CA 57.800 57.800 56.757 1.043 RESID 86 (E): CB 32.200 32.200 31.504 0.696 RESID 86 (E): H 9.470 9.470 8.413 1.057 RESID 87 (T): N 109.500 109.500 110.433 -0.933 RESID 87 (T): HA 5.300 5.300 4.980 0.320 RESID 87 (T): C 174.600 174.600 175.362 -0.762 RESID 87 (T): CA 59.000 59.000 59.059 -0.060 RESID 87 (T): CB 73.400 73.400 72.333 1.067 RESID 87 (T): H 7.730 7.730 7.262 0.468 RESID 88 (V): N 121.700 121.700 121.342 0.358 RESID 88 (V): HA 3.460 3.460 3.582 -0.122 RESID 88 (V): C 178.200 178.200 177.036 1.164 RESID 88 (V): CA 66.500 66.500 66.567 -0.067 RESID 88 (V): CB 30.900 30.900 31.300 -0.400 RESID 88 (V): H 8.340 8.340 8.054 0.286 RESID 89 (D): N 120.700 120.700 119.115 1.585 RESID 89 (D): HA 4.360 4.360 4.067 0.293 RESID 89 (D): C 178.300 178.300 178.618 -0.318 RESID 89 (D): CA 58.200 58.200 57.783 0.417 RESID 89 (D): CB 42.100 42.100 40.218 1.882 RESID 89 (D): H 8.540 8.540 8.366 0.174 RESID 90 (E): N 115.900 115.900 119.136 -3.236 RESID 90 (E): HA 3.970 3.970 4.127 -0.157 RESID 90 (E): C 179.900 179.900 178.910 0.990 RESID 90 (E): CA 59.400 59.400 58.551 0.849 RESID 90 (E): CB 30.700 30.700 29.334 1.366 RESID 90 (E): H 7.640 7.640 7.439 0.201 RESID 91 (L): N 122.300 122.300 121.891 0.409 RESID 91 (L): HA 4.170 4.170 4.023 0.147 RESID 91 (L): C 177.600 177.600 178.690 -1.090 RESID 91 (L): CA 57.700 57.700 58.102 -0.402 RESID 91 (L): CB 40.500 40.500 41.700 -1.200 RESID 91 (L): H 7.670 7.670 7.470 0.200 RESID 92 (F): N 119.500 119.500 117.822 1.678 RESID 92 (F): HA 3.980 3.980 4.335 -0.355 RESID 92 (F): C 178.400 178.400 178.671 -0.271 RESID 92 (F): CA 60.800 60.800 58.821 1.979 RESID 92 (F): CB 37.600 37.600 37.601 -0.001 RESID 92 (F): H 8.320 8.320 8.305 0.015 RESID 93 (Q): N 116.900 116.900 119.196 -2.296 RESID 93 (Q): HA 4.090 4.090 4.077 0.013 RESID 93 (Q): C 178.400 178.400 178.787 -0.387 RESID 93 (Q): CA 59.000 59.000 58.115 0.885 RESID 93 (Q): CB 28.800 28.800 28.466 0.334 RESID 93 (Q): H 8.280 8.280 7.920 0.360 RESID 94 (L): N 122.100 122.100 121.665 0.435 RESID 94 (L): HA 4.230 4.230 4.022 0.208 RESID 94 (L): C 178.800 178.800 178.987 -0.187 RESID 94 (L): CA 58.600 58.600 58.344 0.256 RESID 94 (L): CB 42.300 42.300 42.012 0.288 RESID 94 (L): H 7.890 7.890 8.126 -0.236 RESID 95 (V): N 118.800 118.800 116.944 1.856 RESID 95 (V): HA 3.430 3.430 3.477 -0.047 RESID 95 (V): C 177.600 177.600 177.835 -0.235 RESID 95 (V): CA 67.200 67.200 66.736 0.464 RESID 95 (V): CB 31.100 31.100 31.079 0.021 RESID 95 (V): H 8.120 8.120 7.783 0.337 RESID 96 (E): N 119.000 119.000 120.499 -1.499 RESID 96 (E): HA 4.000 4.000 3.891 0.109 RESID 96 (E): C 178.900 178.900 178.859 0.041 RESID 96 (E): CA 59.600 59.600 59.791 -0.191 RESID 96 (E): CB 29.500 29.500 29.440 0.060 RESID 96 (E): H 8.330 8.330 7.710 0.620 RESID 97 (K): N 117.900 117.900 118.116 -0.216 RESID 97 (K): HA 4.090 4.090 4.050 0.040 RESID 97 (K): C 176.700 176.700 179.551 -2.851 RESID 97 (K): CA 58.900 58.900 58.621 0.279 RESID 97 (K): CB 32.800 32.800 31.936 0.864 RESID 97 (K): H 7.970 7.970 7.890 0.080 RESID 98 (H): N 116.900 116.900 116.998 -0.098 RESID 98 (H): HA 4.450 4.450 4.389 0.061 RESID 98 (H): C 176.700 176.700 177.655 -0.955 RESID 98 (H): CA 58.800 58.800 58.823 -0.023 RESID 98 (H): CB 31.800 31.800 30.051 1.749 RESID 98 (H): H 7.830 7.830 8.009 -0.179 RESID 99 (R): N 120.500 120.500 120.323 0.177 RESID 99 (R): HA 4.290 4.290 4.164 0.126 RESID 99 (R): C 176.700 176.700 177.553 -0.853 RESID 99 (R): CA 57.400 57.400 58.579 -1.179 RESID 99 (R): CB 30.100 30.100 30.461 -0.361 RESID 99 (R): H 8.250 8.250 7.959 0.291 RESID 100 (A): N 123.600 123.600 119.013 4.587 RESID 100 (A): HA 4.370 4.370 4.372 -0.002 RESID 100 (A): C 178.000 178.000 175.849 2.151 RESID 100 (A): CA 52.900 52.900 51.712 1.188 RESID 100 (A): CB 19.100 19.100 19.399 -0.299 RESID 100 (A): H 8.140 8.140 7.587 0.553 RESID 101 (A): N 122.800 122.800 119.356 3.444 RESID 101 (A): HA 4.360 4.360 3.947 0.413 RESID 101 (A): C 178.400 178.400 177.831 0.569 RESID 101 (A): CA 52.800 52.800 52.163 0.637 RESID 101 (A): CB 19.200 19.200 16.962 2.238 RESID 101 (A): H 8.110 8.110 7.309 0.801 RESID 102 (G): N 108.300 108.300 108.400 -0.100 RESID 102 (G): C 173.600 173.600 174.225 -0.625 RESID 102 (G): CA 45.400 45.400 45.658 -0.258 RESID 102 (G): H 8.300 8.300 8.364 -0.064 N HA C CA CB H RESID 15 (E): ----- -0.187 ----- 1.096 1.199 ----- RESID 16 (N): ----- ----- -0.661 ----- ----- ----- RESID 17 (L): ----- 0.214 1.809 0.114 0.738 ----- RESID 18 (Y): ----- -0.221 1.400 1.118 0.054 ----- RESID 19 (F): ----- ----- ----- 0.360 ----- ----- RESID 20 (Q): ----- -0.488 ----- 0.860 0.217 ----- RESID 23 (M): ----- -0.308 ----- -0.068 ----- ----- RESID 24 (P): ----- -0.114 ----- -0.555 1.063 ----- RESID 27 (M): ----- -0.299 2.293 1.734 -0.415 ----- RESID 28 (E): -1.810 0.860 0.058 0.607 0.321 -0.390 RESID 29 (D): -1.002 0.076 1.793 1.028 2.007 0.095 RESID 30 (H): -0.248 0.265 0.862 -0.995 1.497 0.529 RESID 31 (L): 0.532 -0.114 -0.175 0.107 0.081 0.467 RESID 32 (L): -1.463 -0.009 0.625 0.075 0.278 0.751 RESID 33 (T): 1.661 0.640 -0.549 1.668 -0.635 0.637 RESID 34 (V): -0.965 -0.012 0.901 -0.514 -0.034 0.423 RESID 35 (L): 0.582 -0.065 0.076 0.330 1.370 0.115 RESID 36 (S): 2.695 0.017 1.166 -0.665 0.692 0.855 RESID 37 (V): 0.882 -0.095 1.290 0.246 -0.137 1.083 RESID 38 (A): -2.361 0.044 -1.013 -0.210 -0.431 0.189 RESID 39 (S): -4.723 -0.047 0.601 0.692 2.550 0.217 RESID 40 (G): 3.504 ----- -0.040 0.202 ----- 0.347 RESID 41 (V): 9.677 -0.328 ----- 2.121 1.077 0.617 RESID 42 (P): ----- -0.210 -0.844 0.112 0.513 ----- RESID 43 (K): 3.665 -0.324 0.862 0.993 0.461 -0.183 RESID 44 (E): -1.207 -0.116 -1.162 0.279 -0.204 0.849 RESID 45 (E): -1.242 0.192 -1.307 -2.027 -0.296 0.355 RESID 46 (I): 1.191 -0.011 -1.728 0.737 1.973 0.433 RESID 47 (S): 0.692 0.513 0.528 -1.608 3.787 0.482 RESID 48 (R): 3.083 0.068 0.262 0.841 1.392 0.646 RESID 49 (D): -9.697 0.330 1.579 -1.285 0.750 0.024 RESID 50 (S): 0.411 -0.382 0.094 3.899 -3.387 0.002 RESID 51 (R): 0.749 0.096 0.606 0.275 -0.929 0.421 RESID 52 (M): 1.437 -0.578 1.830 4.502 -1.157 -0.601 RESID 53 (E): -1.566 -0.077 0.327 -0.861 -0.186 0.685 RESID 54 (D): 0.276 0.081 -1.209 0.256 -1.038 -0.484 RESID 55 (L): 1.646 0.031 -0.189 -0.851 -0.199 -0.014 RESID 56 (A): 0.782 -0.126 0.745 -0.674 -2.389 0.123 RESID 57 (F): 0.158 -0.374 0.119 0.507 -1.083 -0.192 RESID 58 (D): 0.605 0.015 ----- -1.079 -0.304 -0.471 RESID 59 (S): ----- -0.032 0.171 -0.605 -0.231 -0.860 RESID 60 (L): 3.381 0.132 1.008 -0.217 -0.813 0.361 RESID 61 (V): 2.517 0.049 ----- -0.408 0.553 0.571 RESID 62 (V): -0.855 -0.265 -0.406 0.174 0.187 -0.461 RESID 63 (S): -0.361 0.122 0.637 0.010 -0.225 0.091 RESID 64 (E): 0.719 0.089 0.111 0.186 -0.134 -0.081 RESID 65 (L): -0.505 -0.264 -0.281 0.314 0.042 0.557 RESID 66 (S): -2.152 -0.262 1.584 0.008 -0.560 0.630 RESID 67 (L): -0.594 0.129 1.012 0.620 -0.079 -0.144 RESID 68 (K): -0.323 0.060 0.715 0.003 0.646 0.649 RESID 69 (L): 0.680 0.097 1.094 0.196 -0.865 0.836 RESID 70 (R): 2.932 0.036 0.422 0.339 0.227 0.014 RESID 71 (K): -0.696 -0.101 -0.047 0.909 1.208 0.912 RESID 72 (E): -4.995 0.378 -0.676 -1.756 0.261 0.629 RESID 73 (F): -2.438 0.271 -0.536 -0.897 0.580 -0.573 RESID 74 (G): 1.953 ----- -0.328 1.704 ----- -0.566 RESID 75 (V): -0.540 0.149 -0.970 -1.334 2.301 -0.207 RESID 76 (T): -2.280 0.043 -1.926 -0.072 0.476 0.558 RESID 77 (G): -2.563 ----- 1.306 0.608 ----- -0.400 RESID 78 (V): -0.170 0.411 0.199 -0.887 0.297 0.752 RESID 79 (D): 0.098 0.010 0.719 0.499 -1.088 -0.201 RESID 80 (D): -1.971 0.086 -0.111 -0.673 -0.934 -0.271 RESID 81 (E): 0.056 0.056 1.082 0.063 0.513 -0.458 RESID 82 (L): 0.209 -0.060 -0.690 0.313 0.444 0.270 RESID 83 (D): -3.659 0.164 -0.869 -0.013 0.187 -0.190 RESID 84 (L): -2.839 0.153 0.447 -0.706 1.091 -0.195 RESID 85 (L): 0.585 0.015 0.948 0.550 0.472 0.179 RESID 86 (E): 1.505 -0.034 3.183 1.043 0.696 1.057 RESID 87 (T): -0.933 0.320 -0.762 -0.060 1.067 0.468 RESID 88 (V): 0.358 -0.122 1.164 -0.067 -0.400 0.286 RESID 89 (D): 1.585 0.293 -0.318 0.417 1.882 0.174 RESID 90 (E): -3.236 -0.157 0.990 0.849 1.366 0.201 RESID 91 (L): 0.409 0.147 -1.090 -0.402 -1.200 0.200 RESID 92 (F): 1.678 -0.355 -0.271 1.979 -0.001 0.015 RESID 93 (Q): -2.296 0.013 -0.387 0.885 0.334 0.360 RESID 94 (L): 0.435 0.208 -0.187 0.256 0.288 -0.236 RESID 95 (V): 1.856 -0.047 -0.235 0.464 0.021 0.337 RESID 96 (E): -1.499 0.109 0.041 -0.191 0.060 0.620 RESID 97 (K): -0.216 0.040 -2.851 0.279 0.864 0.080 RESID 98 (H): -0.098 0.061 -0.955 -0.023 1.749 -0.179 RESID 99 (R): 0.177 0.126 -0.853 -1.179 -0.361 0.291 RESID 100 (A): 4.587 -0.002 2.151 1.188 -0.299 0.553 RESID 101 (A): 3.444 0.413 0.569 0.637 2.238 0.801 RESID 102 (G): -0.100 ----- -0.625 -0.258 ----- -0.064 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 73 Average Difference: -0.025 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 87 Average Difference: -0.056 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 76 Average Difference: -0.199 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 84 Average Difference: -0.205 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 78 Average Difference: -0.280 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 74 Average Difference: -0.208 +/- 0.444 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.527 -0.177 RESID 14 (R): CA 56.300 56.300 56.389 -0.089 RESID 14 (R): CB 30.700 30.700 30.725 -0.025 RESID 15 (E): HA 4.240 4.240 4.541 -0.301 RESID 15 (E): CA 57.100 57.100 55.804 1.296 RESID 15 (E): CB 29.900 29.900 31.944 -2.044 RESID 16 (N): C 175.100 175.100 173.930 1.170 RESID 17 (L): HA 4.240 4.240 4.780 -0.540 RESID 17 (L): C 177.000 177.000 177.080 -0.080 RESID 17 (L): CA 55.500 55.500 55.048 0.452 RESID 17 (L): CB 42.200 42.200 42.589 -0.389 RESID 18 (Y): HA 4.550 4.550 4.744 -0.194 RESID 18 (Y): C 175.600 175.600 174.045 1.555 RESID 18 (Y): CA 57.800 57.800 57.241 0.559 RESID 18 (Y): CB 38.600 38.600 40.767 -2.167 RESID 19 (F): CA 57.800 57.800 58.219 -0.419 RESID 20 (Q): HA 4.260 4.260 4.563 -0.303 RESID 20 (Q): CA 56.000 56.000 55.961 0.039 RESID 20 (Q): CB 29.200 29.200 27.867 1.333 RESID 23 (M): HA 4.740 4.740 4.730 0.010 RESID 23 (M): CA 53.200 53.200 53.223 -0.023 RESID 24 (P): HA 4.440 4.440 4.810 -0.370 RESID 24 (P): CA 63.300 63.300 62.921 0.379 RESID 24 (P): CB 32.200 32.200 30.492 1.708 RESID 27 (M): HA 4.350 4.350 4.275 0.075 RESID 27 (M): C 177.700 177.700 177.296 0.404 RESID 27 (M): CA 58.900 58.900 58.227 0.673 RESID 27 (M): CB 32.800 32.800 32.833 -0.033 RESID 28 (E): N 119.500 119.500 118.162 1.338 RESID 28 (E): HA 3.810 3.810 3.714 0.096 RESID 28 (E): C 178.000 178.000 178.973 -0.973 RESID 28 (E): CA 60.200 60.200 59.015 1.185 RESID 28 (E): CB 29.400 29.400 29.242 0.158 RESID 28 (E): H 8.360 8.360 8.114 0.246 RESID 29 (D): N 117.800 117.800 120.373 -2.573 RESID 29 (D): HA 4.480 4.480 4.379 0.101 RESID 29 (D): C 179.100 179.100 177.968 1.132 RESID 29 (D): CA 57.900 57.900 57.717 0.183 RESID 29 (D): CB 42.200 42.200 40.963 1.237 RESID 29 (D): H 8.260 8.260 8.001 0.259 RESID 30 (H): N 120.400 120.400 118.332 2.068 RESID 30 (H): HA 4.620 4.620 4.483 0.137 RESID 30 (H): C 178.200 178.200 178.052 0.148 RESID 30 (H): CA 58.600 58.600 58.092 0.508 RESID 30 (H): CB 31.600 31.600 30.342 1.258 RESID 30 (H): H 8.360 8.360 7.856 0.504 RESID 31 (L): N 120.500 120.500 120.202 0.298 RESID 31 (L): HA 4.050 4.050 4.198 -0.148 RESID 31 (L): C 178.700 178.700 178.692 0.008 RESID 31 (L): CA 58.100 58.100 57.171 0.929 RESID 31 (L): CB 41.300 41.300 40.083 1.217 RESID 31 (L): H 8.770 8.770 7.840 0.930 RESID 32 (L): N 118.700 118.700 119.246 -0.546 RESID 32 (L): HA 4.080 4.080 4.136 -0.056 RESID 32 (L): C 179.300 179.300 179.504 -0.204 RESID 32 (L): CA 58.600 58.600 58.338 0.262 RESID 32 (L): CB 41.800 41.800 41.100 0.700 RESID 32 (L): H 8.640 8.640 7.907 0.733 RESID 33 (T): N 117.500 117.500 116.824 0.676 RESID 33 (T): HA 4.690 4.690 4.094 0.596 RESID 33 (T): C 176.000 176.000 176.996 -0.996 RESID 33 (T): CA 68.500 68.500 66.320 2.180 RESID 33 (T): CB 68.000 68.000 68.515 -0.515 RESID 33 (T): H 8.310 8.310 8.039 0.271 RESID 34 (V): N 121.300 121.300 121.518 -0.218 RESID 34 (V): HA 3.710 3.710 3.726 -0.016 RESID 34 (V): C 178.600 178.600 178.129 0.471 RESID 34 (V): CA 66.500 66.500 66.479 0.021 RESID 34 (V): CB 31.500 31.500 31.221 0.279 RESID 34 (V): H 8.300 8.300 7.994 0.306 RESID 35 (L): N 119.200 119.200 118.328 0.872 RESID 35 (L): HA 4.040 4.040 4.090 -0.050 RESID 35 (L): C 179.700 179.700 179.640 0.060 RESID 35 (L): CA 57.900 57.900 57.770 0.130 RESID 35 (L): CB 42.600 42.600 41.644 0.956 RESID 35 (L): H 8.510 8.510 7.729 0.781 RESID 36 (S): N 118.100 118.100 115.917 2.183 RESID 36 (S): HA 4.450 4.450 4.389 0.061 RESID 36 (S): C 177.400 177.400 176.895 0.505 RESID 36 (S): CA 60.600 60.600 61.635 -1.035 RESID 36 (S): CB 63.600 63.600 63.285 0.314 RESID 36 (S): H 8.590 8.590 8.187 0.403 RESID 37 (V): N 121.100 121.100 122.293 -1.193 RESID 37 (V): HA 3.740 3.740 3.827 -0.087 RESID 37 (V): C 179.000 179.000 177.133 1.867 RESID 37 (V): CA 65.900 65.900 65.514 0.386 RESID 37 (V): CB 31.800 31.800 31.372 0.428 RESID 37 (V): H 8.650 8.650 7.658 0.992 RESID 38 (A): N 119.400 119.400 120.379 -0.979 RESID 38 (A): HA 4.240 4.240 4.470 -0.230 RESID 38 (A): C 178.100 178.100 178.096 0.004 RESID 38 (A): CA 54.600 54.600 54.135 0.465 RESID 38 (A): CB 18.500 18.500 19.467 -0.967 RESID 38 (A): H 8.220 8.220 7.514 0.706 RESID 39 (S): N 108.300 108.300 112.223 -3.923 RESID 39 (S): HA 4.450 4.450 4.425 0.025 RESID 39 (S): C 175.900 175.900 175.793 0.107 RESID 39 (S): CA 59.700 59.700 59.525 0.175 RESID 39 (S): CB 66.600 66.600 65.663 0.937 RESID 39 (S): H 8.070 8.070 7.995 0.075 RESID 40 (G): N 112.800 112.800 110.318 2.482 RESID 40 (G): C 173.900 173.900 173.936 -0.036 RESID 40 (G): CA 45.900 45.900 44.798 1.102 RESID 40 (G): H 8.290 8.290 8.127 0.163 RESID 41 (V): N 125.300 125.300 119.881 5.419 RESID 41 (V): HA 4.360 4.360 4.538 -0.178 RESID 41 (V): CA 60.100 60.100 59.816 0.284 RESID 41 (V): CB 33.600 33.600 31.921 1.679 RESID 41 (V): H 8.060 8.060 7.439 0.621 RESID 42 (P): HA 4.260 4.260 4.516 -0.256 RESID 42 (P): C 177.200 177.200 177.272 -0.072 RESID 42 (P): CA 63.300 63.300 62.826 0.474 RESID 42 (P): CB 32.700 32.700 32.781 -0.081 RESID 43 (K): N 125.300 125.300 120.633 4.667 RESID 43 (K): HA 3.740 3.740 4.054 -0.314 RESID 43 (K): C 178.200 178.200 178.244 -0.044 RESID 43 (K): CA 60.500 60.500 59.022 1.478 RESID 43 (K): CB 32.900 32.900 32.041 0.859 RESID 43 (K): H 8.530 8.530 8.651 -0.121 RESID 44 (E): N 114.600 114.600 118.425 -3.825 RESID 44 (E): HA 4.220 4.220 4.166 0.054 RESID 44 (E): C 177.300 177.300 177.421 -0.121 RESID 44 (E): CA 58.600 58.600 58.592 0.008 RESID 44 (E): CB 28.600 28.600 29.303 -0.703 RESID 44 (E): H 9.250 9.250 8.400 0.850 RESID 45 (E): N 117.600 117.600 115.870 1.730 RESID 45 (E): HA 4.370 4.370 4.284 0.086 RESID 45 (E): C 175.700 175.700 175.884 -0.184 RESID 45 (E): CA 55.900 55.900 56.633 -0.733 RESID 45 (E): CB 29.800 29.800 30.120 -0.321 RESID 45 (E): H 8.030 8.030 7.807 0.223 RESID 46 (I): N 121.600 121.600 119.742 1.858 RESID 46 (I): HA 4.160 4.160 4.145 0.015 RESID 46 (I): C 174.100 174.100 175.324 -1.224 RESID 46 (I): CA 61.700 61.700 61.280 0.420 RESID 46 (I): CB 39.100 39.100 38.311 0.789 RESID 46 (I): H 7.690 7.690 7.108 0.582 RESID 47 (S): N 121.200 121.200 121.343 -0.143 RESID 47 (S): HA 4.880 4.880 4.685 0.195 RESID 47 (S): C 175.500 175.500 175.799 -0.299 RESID 47 (S): CA 56.200 56.200 56.645 -0.445 RESID 47 (S): CB 66.600 66.600 66.512 0.088 RESID 47 (S): H 8.830 8.830 8.288 0.542 RESID 48 (R): N 120.500 120.500 120.664 -0.164 RESID 48 (R): HA 3.750 3.750 3.837 -0.087 RESID 48 (R): C 175.700 175.700 176.824 -1.124 RESID 48 (R): CA 59.200 59.200 58.924 0.276 RESID 48 (R): CB 29.800 29.800 29.523 0.277 RESID 48 (R): H 8.980 8.980 8.525 0.455 RESID 49 (D): N 113.700 113.700 118.235 -4.535 RESID 49 (D): HA 4.740 4.740 4.702 0.038 RESID 49 (D): C 176.900 176.900 176.392 0.508 RESID 49 (D): CA 53.800 53.800 54.380 -0.580 RESID 49 (D): CB 41.200 41.200 39.717 1.483 RESID 49 (D): H 7.900 7.900 8.316 -0.416 RESID 50 (S): N 118.800 118.800 115.805 2.995 RESID 50 (S): HA 4.270 4.270 4.208 0.062 RESID 50 (S): C 173.000 173.000 174.219 -1.219 RESID 50 (S): CA 61.400 61.400 59.756 1.644 RESID 50 (S): CB 63.100 63.100 63.593 -0.492 RESID 50 (S): H 7.900 7.900 7.391 0.509 RESID 51 (R): N 123.000 123.000 116.828 6.172 RESID 51 (R): HA 4.750 4.750 4.016 0.734 RESID 51 (R): C 178.000 178.000 175.236 2.764 RESID 51 (R): CA 55.300 55.300 57.044 -1.744 RESID 51 (R): CB 30.200 30.200 28.952 1.248 RESID 51 (R): H 9.090 9.090 7.378 1.712 RESID 52 (M): N 122.900 122.900 118.825 4.075 RESID 52 (M): HA 3.950 3.950 4.675 -0.725 RESID 52 (M): C 179.600 179.600 177.751 1.849 RESID 52 (M): CA 57.700 57.700 54.909 2.791 RESID 52 (M): CB 30.000 30.000 33.602 -3.602 RESID 52 (M): H 8.100 8.100 8.386 -0.286 RESID 53 (E): N 118.000 118.000 120.578 -2.578 RESID 53 (E): HA 4.300 4.300 3.931 0.369 RESID 53 (E): C 177.800 177.800 177.086 0.714 RESID 53 (E): CA 58.400 58.400 59.535 -1.135 RESID 53 (E): CB 29.100 29.100 29.406 -0.306 RESID 53 (E): H 9.220 9.220 8.529 0.691 RESID 54 (D): N 118.800 118.800 115.724 3.076 RESID 54 (D): HA 4.740 4.740 4.666 0.074 RESID 54 (D): C 176.500 176.500 176.530 -0.030 RESID 54 (D): CA 55.900 55.900 54.717 1.183 RESID 54 (D): CB 40.600 40.600 40.758 -0.158 RESID 54 (D): H 7.340 7.340 8.410 -1.070 RESID 55 (L): N 120.100 120.100 118.683 1.417 RESID 55 (L): HA 4.450 4.450 4.240 0.210 RESID 55 (L): C 176.900 176.900 175.868 1.032 RESID 55 (L): CA 54.800 54.800 56.017 -1.217 RESID 55 (L): CB 42.400 42.400 42.554 -0.154 RESID 55 (L): H 7.540 7.540 7.895 -0.355 RESID 56 (A): N 118.800 118.800 116.868 1.932 RESID 56 (A): HA 4.200 4.200 4.508 -0.308 RESID 56 (A): C 176.600 176.600 174.933 1.667 RESID 56 (A): CA 51.800 51.800 52.436 -0.636 RESID 56 (A): CB 16.800 16.800 19.106 -2.306 RESID 56 (A): H 7.900 7.900 7.280 0.620 RESID 57 (F): N 118.200 118.200 120.762 -2.562 RESID 57 (F): HA 4.290 4.290 4.710 -0.420 RESID 57 (F): C 175.300 175.300 174.086 1.214 RESID 57 (F): CA 59.000 59.000 58.037 0.963 RESID 57 (F): CB 39.500 39.500 41.349 -1.849 RESID 57 (F): H 7.490 7.490 8.447 -0.957 RESID 58 (D): N 121.100 121.100 121.856 -0.756 RESID 58 (D): HA 4.700 4.700 4.529 0.171 RESID 58 (D): CA 53.100 53.100 54.238 -1.138 RESID 58 (D): CB 42.200 42.200 42.430 -0.230 RESID 58 (D): H 7.430 7.430 8.055 -0.625 RESID 59 (S): HA 4.190 4.190 4.067 0.123 RESID 59 (S): C 176.300 176.300 176.214 0.086 RESID 59 (S): CA 61.300 61.300 61.886 -0.586 RESID 59 (S): CB 63.000 63.000 63.164 -0.164 RESID 59 (S): H 7.940 7.940 8.674 -0.734 RESID 60 (L): N 124.400 124.400 122.720 1.680 RESID 60 (L): HA 4.280 4.280 4.210 0.070 RESID 60 (L): C 179.500 179.500 178.217 1.283 RESID 60 (L): CA 57.600 57.600 57.421 0.179 RESID 60 (L): CB 41.100 41.100 41.817 -0.717 RESID 60 (L): H 8.080 8.080 7.738 0.342 RESID 61 (V): N 121.600 121.600 119.206 2.394 RESID 61 (V): HA 3.690 3.690 3.653 0.037 RESID 61 (V): CA 65.900 65.900 66.294 -0.394 RESID 61 (V): CB 32.100 32.100 31.151 0.949 RESID 61 (V): H 7.970 7.970 7.596 0.374 RESID 62 (V): N 119.400 119.400 119.239 0.161 RESID 62 (V): HA 3.340 3.340 3.726 -0.386 RESID 62 (V): C 177.600 177.600 178.467 -0.867 RESID 62 (V): CA 67.400 67.400 66.395 1.004 RESID 62 (V): CB 31.400 31.400 30.678 0.722 RESID 62 (V): H 7.980 7.980 8.412 -0.432 RESID 63 (S): N 114.900 114.900 116.784 -1.884 RESID 63 (S): HA 4.260 4.260 4.135 0.125 RESID 63 (S): C 177.200 177.200 176.809 0.391 RESID 63 (S): CA 61.700 61.700 62.087 -0.388 RESID 63 (S): CB 62.600 62.600 62.888 -0.288 RESID 63 (S): H 7.930 7.930 7.909 0.021 RESID 64 (E): N 123.000 123.000 122.280 0.720 RESID 64 (E): HA 4.250 4.250 4.072 0.178 RESID 64 (E): C 179.000 179.000 178.989 0.011 RESID 64 (E): CA 59.000 59.000 58.790 0.210 RESID 64 (E): CB 29.400 29.400 29.630 -0.230 RESID 64 (E): H 7.890 7.890 7.750 0.140 RESID 65 (L): N 120.300 120.300 120.988 -0.688 RESID 65 (L): HA 3.920 3.920 4.070 -0.150 RESID 65 (L): C 178.000 178.000 178.543 -0.543 RESID 65 (L): CA 57.900 57.900 57.980 -0.080 RESID 65 (L): CB 42.000 42.000 41.807 0.193 RESID 65 (L): H 8.690 8.690 7.955 0.735 RESID 66 (S): N 113.100 113.100 115.715 -2.615 RESID 66 (S): HA 3.840 3.840 4.247 -0.407 RESID 66 (S): C 178.300 178.300 177.081 1.219 RESID 66 (S): CA 61.600 61.600 61.734 -0.134 RESID 66 (S): CB 62.500 62.500 63.070 -0.570 RESID 66 (S): H 8.740 8.740 7.862 0.878 RESID 67 (L): N 121.000 121.000 122.748 -1.748 RESID 67 (L): HA 4.230 4.230 4.084 0.146 RESID 67 (L): C 179.300 179.300 178.978 0.322 RESID 67 (L): CA 58.400 58.400 57.436 0.964 RESID 67 (L): CB 41.900 41.900 41.548 0.352 RESID 67 (L): H 7.720 7.720 7.855 -0.135 RESID 68 (K): N 119.000 119.000 119.942 -0.942 RESID 68 (K): HA 4.160 4.160 4.099 0.061 RESID 68 (K): C 179.700 179.700 178.817 0.883 RESID 68 (K): CA 58.800 58.800 59.038 -0.237 RESID 68 (K): CB 32.800 32.800 32.726 0.074 RESID 68 (K): H 8.330 8.330 7.763 0.567 RESID 69 (L): N 119.400 119.400 119.868 -0.468 RESID 69 (L): HA 4.260 4.260 4.062 0.198 RESID 69 (L): C 180.100 180.100 178.964 1.136 RESID 69 (L): CA 58.400 58.400 57.768 0.632 RESID 69 (L): CB 40.700 40.700 41.610 -0.910 RESID 69 (L): H 9.110 9.110 8.362 0.748 RESID 70 (R): N 121.300 121.300 119.436 1.864 RESID 70 (R): HA 4.100 4.100 4.053 0.047 RESID 70 (R): C 178.800 178.800 178.247 0.553 RESID 70 (R): CA 59.900 59.900 59.162 0.738 RESID 70 (R): CB 30.300 30.300 29.697 0.603 RESID 70 (R): H 7.850 7.850 7.908 -0.058 RESID 71 (K): N 118.500 118.500 118.683 -0.183 RESID 71 (K): HA 4.140 4.140 4.186 -0.046 RESID 71 (K): C 178.500 178.500 178.529 -0.029 RESID 71 (K): CA 59.300 59.300 58.564 0.736 RESID 71 (K): CB 33.600 33.600 32.508 1.092 RESID 71 (K): H 8.480 8.480 7.467 1.013 RESID 72 (E): N 113.300 113.300 118.121 -4.821 RESID 72 (E): HA 4.360 4.360 3.932 0.428 RESID 72 (E): C 177.300 177.300 177.763 -0.463 RESID 72 (E): CA 57.000 57.000 58.548 -1.548 RESID 72 (E): CB 30.100 30.100 29.858 0.242 RESID 72 (E): H 8.850 8.850 8.038 0.812 RESID 73 (F): N 112.100 112.100 114.727 -2.627 RESID 73 (F): HA 4.900 4.900 4.787 0.113 RESID 73 (F): C 175.700 175.700 175.808 -0.108 RESID 73 (F): CA 57.200 57.200 57.360 -0.160 RESID 73 (F): CB 41.200 41.200 39.942 1.258 RESID 73 (F): H 7.220 7.220 7.754 -0.534 RESID 74 (G): N 109.500 109.500 107.581 1.919 RESID 74 (G): C 174.100 174.100 174.300 -0.200 RESID 74 (G): CA 46.700 46.700 45.349 1.351 RESID 74 (G): H 7.570 7.570 7.958 -0.388 RESID 75 (V): N 121.600 121.600 123.105 -1.505 RESID 75 (V): HA 4.060 4.060 4.062 -0.002 RESID 75 (V): C 174.600 174.600 174.527 0.073 RESID 75 (V): CA 61.900 61.900 62.675 -0.774 RESID 75 (V): CB 32.700 32.700 31.442 1.258 RESID 75 (V): H 7.630 7.630 7.881 -0.251 RESID 76 (T): N 118.700 118.700 121.192 -2.492 RESID 76 (T): HA 4.590 4.590 4.512 0.078 RESID 76 (T): C 173.200 173.200 175.160 -1.960 RESID 76 (T): CA 59.800 59.800 60.882 -1.082 RESID 76 (T): CB 71.500 71.500 70.907 0.593 RESID 76 (T): H 8.280 8.280 7.951 0.329 RESID 77 (G): N 110.000 110.000 113.561 -3.561 RESID 77 (G): C 176.500 176.500 173.870 2.630 RESID 77 (G): CA 46.600 46.600 45.964 0.636 RESID 77 (G): H 8.450 8.450 8.822 -0.372 RESID 78 (V): N 111.400 111.400 115.124 -3.724 RESID 78 (V): HA 4.810 4.810 4.260 0.550 RESID 78 (V): C 176.300 176.300 176.398 -0.098 RESID 78 (V): CA 59.800 59.800 60.685 -0.885 RESID 78 (V): CB 32.100 32.100 32.711 -0.611 RESID 78 (V): H 8.490 8.490 7.625 0.865 RESID 79 (D): N 122.800 122.800 120.512 2.288 RESID 79 (D): HA 4.140 4.140 4.275 -0.135 RESID 79 (D): C 178.100 178.100 178.031 0.069 RESID 79 (D): CA 58.600 58.600 57.362 1.238 RESID 79 (D): CB 39.700 39.700 40.121 -0.421 RESID 79 (D): H 8.330 8.330 8.662 -0.332 RESID 80 (D): N 117.100 117.100 120.545 -3.445 RESID 80 (D): HA 4.410 4.410 4.469 -0.059 RESID 80 (D): C 178.200 178.200 178.591 -0.391 RESID 80 (D): CA 56.600 56.600 57.387 -0.787 RESID 80 (D): CB 39.800 39.800 40.908 -1.108 RESID 80 (D): H 8.530 8.530 8.412 0.118 RESID 81 (E): N 119.300 119.300 118.842 0.458 RESID 81 (E): HA 4.090 4.090 4.167 -0.077 RESID 81 (E): C 180.100 180.100 178.067 2.033 RESID 81 (E): CA 58.900 58.900 58.532 0.368 RESID 81 (E): CB 30.000 30.000 29.543 0.457 RESID 81 (E): H 7.970 7.970 7.746 0.224 RESID 82 (L): N 119.100 119.100 117.607 1.493 RESID 82 (L): HA 3.920 3.920 4.193 -0.273 RESID 82 (L): C 178.200 178.200 178.897 -0.697 RESID 82 (L): CA 57.700 57.700 57.071 0.629 RESID 82 (L): CB 42.200 42.200 42.022 0.178 RESID 82 (L): H 8.200 8.200 7.732 0.468 RESID 83 (D): N 114.600 114.600 119.353 -4.753 RESID 83 (D): HA 4.470 4.470 4.537 -0.067 RESID 83 (D): C 176.800 176.800 177.659 -0.859 RESID 83 (D): CA 56.200 56.200 56.690 -0.490 RESID 83 (D): CB 41.600 41.600 40.995 0.605 RESID 83 (D): H 7.450 7.450 7.858 -0.408 RESID 84 (L): N 115.900 115.900 118.240 -2.340 RESID 84 (L): HA 4.440 4.440 4.369 0.071 RESID 84 (L): C 177.800 177.800 176.599 1.201 RESID 84 (L): CA 54.200 54.200 54.643 -0.443 RESID 84 (L): CB 43.100 43.100 41.461 1.639 RESID 84 (L): H 7.140 7.140 7.472 -0.332 RESID 85 (L): N 119.300 119.300 119.028 0.272 RESID 85 (L): HA 4.150 4.150 4.317 -0.167 RESID 85 (L): C 177.100 177.100 176.402 0.698 RESID 85 (L): CA 55.800 55.800 55.165 0.635 RESID 85 (L): CB 42.800 42.800 42.451 0.349 RESID 85 (L): H 7.130 7.130 7.065 0.065 RESID 86 (E): N 120.000 120.000 115.844 4.156 RESID 86 (E): HA 4.550 4.550 4.470 0.080 RESID 86 (E): C 179.100 179.100 175.735 3.365 RESID 86 (E): CA 57.800 57.800 55.482 2.318 RESID 86 (E): CB 32.200 32.200 31.634 0.566 RESID 86 (E): H 9.470 9.470 8.594 0.876 RESID 87 (T): N 109.500 109.500 114.321 -4.821 RESID 87 (T): HA 5.300 5.300 4.594 0.706 RESID 87 (T): C 174.600 174.600 174.190 0.410 RESID 87 (T): CA 59.000 59.000 60.904 -1.904 RESID 87 (T): CB 73.400 73.400 72.342 1.058 RESID 87 (T): H 7.730 7.730 7.625 0.105 RESID 88 (V): N 121.700 121.700 123.845 -2.145 RESID 88 (V): HA 3.460 3.460 3.827 -0.367 RESID 88 (V): C 178.200 178.200 176.914 1.286 RESID 88 (V): CA 66.500 66.500 66.114 0.386 RESID 88 (V): CB 30.900 30.900 31.858 -0.959 RESID 88 (V): H 8.340 8.340 8.703 -0.363 RESID 89 (D): N 120.700 120.700 120.530 0.170 RESID 89 (D): HA 4.360 4.360 4.006 0.354 RESID 89 (D): C 178.300 178.300 177.867 0.433 RESID 89 (D): CA 58.200 58.200 57.680 0.520 RESID 89 (D): CB 42.100 42.100 40.719 1.381 RESID 89 (D): H 8.540 8.540 7.962 0.578 RESID 90 (E): N 115.900 115.900 119.052 -3.152 RESID 90 (E): HA 3.970 3.970 4.169 -0.199 RESID 90 (E): C 179.900 179.900 178.592 1.308 RESID 90 (E): CA 59.400 59.400 58.876 0.524 RESID 90 (E): CB 30.700 30.700 29.448 1.252 RESID 90 (E): H 7.640 7.640 8.287 -0.647 RESID 91 (L): N 122.300 122.300 121.897 0.403 RESID 91 (L): HA 4.170 4.170 4.099 0.071 RESID 91 (L): C 177.600 177.600 178.250 -0.650 RESID 91 (L): CA 57.700 57.700 58.203 -0.503 RESID 91 (L): CB 40.500 40.500 41.671 -1.171 RESID 91 (L): H 7.670 7.670 7.549 0.121 RESID 92 (F): N 119.500 119.500 118.314 1.186 RESID 92 (F): HA 3.980 3.980 4.047 -0.067 RESID 92 (F): C 178.400 178.400 178.086 0.314 RESID 92 (F): CA 60.800 60.800 61.553 -0.753 RESID 92 (F): CB 37.600 37.600 37.851 -0.251 RESID 92 (F): H 8.320 8.320 8.328 -0.008 RESID 93 (Q): N 116.900 116.900 117.898 -0.998 RESID 93 (Q): HA 4.090 4.090 4.029 0.061 RESID 93 (Q): C 178.400 178.400 178.857 -0.457 RESID 93 (Q): CA 59.000 59.000 58.133 0.868 RESID 93 (Q): CB 28.800 28.800 28.295 0.505 RESID 93 (Q): H 8.280 8.280 7.964 0.316 RESID 94 (L): N 122.100 122.100 121.815 0.285 RESID 94 (L): HA 4.230 4.230 4.069 0.161 RESID 94 (L): C 178.800 178.800 178.929 -0.129 RESID 94 (L): CA 58.600 58.600 58.228 0.372 RESID 94 (L): CB 42.300 42.300 42.114 0.186 RESID 94 (L): H 7.890 7.890 7.906 -0.016 RESID 95 (V): N 118.800 118.800 118.565 0.235 RESID 95 (V): HA 3.430 3.430 3.556 -0.126 RESID 95 (V): C 177.600 177.600 178.174 -0.574 RESID 95 (V): CA 67.200 67.200 67.257 -0.057 RESID 95 (V): CB 31.100 31.100 31.444 -0.344 RESID 95 (V): H 8.120 8.120 8.193 -0.073 RESID 96 (E): N 119.000 119.000 118.929 0.071 RESID 96 (E): HA 4.000 4.000 3.840 0.160 RESID 96 (E): C 178.900 178.900 179.075 -0.175 RESID 96 (E): CA 59.600 59.600 59.632 -0.032 RESID 96 (E): CB 29.500 29.500 29.256 0.244 RESID 96 (E): H 8.330 8.330 8.014 0.316 RESID 97 (K): N 117.900 117.900 118.653 -0.753 RESID 97 (K): HA 4.090 4.090 4.016 0.074 RESID 97 (K): C 176.700 176.700 178.350 -1.650 RESID 97 (K): CA 58.900 58.900 58.403 0.497 RESID 97 (K): CB 32.800 32.800 32.078 0.722 RESID 97 (K): H 7.970 7.970 7.514 0.456 RESID 98 (H): N 116.900 116.900 116.258 0.642 RESID 98 (H): HA 4.450 4.450 4.507 -0.057 RESID 98 (H): C 176.700 176.700 177.038 -0.338 RESID 98 (H): CA 58.800 58.800 58.239 0.561 RESID 98 (H): CB 31.800 31.800 30.160 1.640 RESID 98 (H): H 7.830 7.830 7.754 0.076 RESID 99 (R): N 120.500 120.500 119.083 1.417 RESID 99 (R): HA 4.290 4.290 4.291 -0.001 RESID 99 (R): C 176.700 176.700 177.392 -0.692 RESID 99 (R): CA 57.400 57.400 57.265 0.135 RESID 99 (R): CB 30.100 30.100 30.613 -0.513 RESID 99 (R): H 8.250 8.250 7.863 0.387 RESID 100 (A): N 123.600 123.600 119.751 3.849 RESID 100 (A): HA 4.370 4.370 4.241 0.129 RESID 100 (A): C 178.000 178.000 176.944 1.056 RESID 100 (A): CA 52.900 52.900 52.652 0.248 RESID 100 (A): CB 19.100 19.100 19.190 -0.090 RESID 100 (A): H 8.140 8.140 7.794 0.346 RESID 101 (A): N 122.800 122.800 120.609 2.191 RESID 101 (A): HA 4.360 4.360 4.148 0.212 RESID 101 (A): C 178.400 178.400 177.086 1.314 RESID 101 (A): CA 52.800 52.800 52.577 0.223 RESID 101 (A): CB 19.200 19.200 17.965 1.235 RESID 101 (A): H 8.110 8.110 7.580 0.530 RESID 102 (G): N 108.300 108.300 105.365 2.935 RESID 102 (G): C 173.600 173.600 173.679 -0.079 RESID 102 (G): CA 45.400 45.400 44.922 0.478 RESID 102 (G): H 8.300 8.300 8.393 -0.093 N HA C CA CB H RESID 15 (E): ----- -0.301 ----- 1.296 -2.044 ----- RESID 16 (N): ----- ----- 1.170 ----- ----- ----- RESID 17 (L): ----- -0.540 -0.080 0.452 -0.389 ----- RESID 18 (Y): ----- -0.194 1.555 0.559 -2.167 ----- RESID 19 (F): ----- ----- ----- -0.419 ----- ----- RESID 20 (Q): ----- -0.303 ----- 0.039 1.333 ----- RESID 23 (M): ----- 0.010 ----- -0.023 ----- ----- RESID 24 (P): ----- -0.370 ----- 0.379 1.708 ----- RESID 27 (M): ----- 0.075 0.404 0.673 -0.033 ----- RESID 28 (E): 1.338 0.096 -0.973 1.185 0.158 0.246 RESID 29 (D): -2.573 0.101 1.132 0.183 1.237 0.259 RESID 30 (H): 2.068 0.137 0.148 0.508 1.258 0.504 RESID 31 (L): 0.298 -0.148 0.008 0.929 1.217 0.930 RESID 32 (L): -0.546 -0.056 -0.204 0.262 0.700 0.733 RESID 33 (T): 0.676 0.596 -0.996 2.180 -0.515 0.271 RESID 34 (V): -0.218 -0.016 0.471 0.021 0.279 0.306 RESID 35 (L): 0.872 -0.050 0.060 0.130 0.956 0.781 RESID 36 (S): 2.183 0.061 0.505 -1.035 0.314 0.403 RESID 37 (V): -1.193 -0.087 1.867 0.386 0.428 0.992 RESID 38 (A): -0.979 -0.230 0.004 0.465 -0.967 0.706 RESID 39 (S): -3.923 0.025 0.107 0.175 0.937 0.075 RESID 40 (G): 2.482 ----- -0.036 1.102 ----- 0.163 RESID 41 (V): 5.419 -0.178 ----- 0.284 1.679 0.621 RESID 42 (P): ----- -0.256 -0.072 0.474 -0.081 ----- RESID 43 (K): 4.667 -0.314 -0.044 1.478 0.859 -0.121 RESID 44 (E): -3.825 0.054 -0.121 0.008 -0.703 0.850 RESID 45 (E): 1.730 0.086 -0.184 -0.733 -0.321 0.223 RESID 46 (I): 1.858 0.015 -1.224 0.420 0.789 0.582 RESID 47 (S): -0.143 0.195 -0.299 -0.445 0.088 0.542 RESID 48 (R): -0.164 -0.087 -1.124 0.276 0.277 0.455 RESID 49 (D): -4.535 0.038 0.508 -0.580 1.483 -0.416 RESID 50 (S): 2.995 0.062 -1.219 1.644 -0.492 0.509 RESID 51 (R): 6.172 0.734 2.764 -1.744 1.248 1.712 RESID 52 (M): 4.075 -0.725 1.849 2.791 -3.602 -0.286 RESID 53 (E): -2.578 0.369 0.714 -1.135 -0.306 0.691 RESID 54 (D): 3.076 0.074 -0.030 1.183 -0.158 -1.070 RESID 55 (L): 1.417 0.210 1.032 -1.217 -0.154 -0.355 RESID 56 (A): 1.932 -0.308 1.667 -0.636 -2.306 0.620 RESID 57 (F): -2.562 -0.420 1.214 0.963 -1.849 -0.957 RESID 58 (D): -0.756 0.171 ----- -1.138 -0.230 -0.625 RESID 59 (S): ----- 0.123 0.086 -0.586 -0.164 -0.734 RESID 60 (L): 1.680 0.070 1.283 0.179 -0.717 0.342 RESID 61 (V): 2.394 0.037 ----- -0.394 0.949 0.374 RESID 62 (V): 0.161 -0.386 -0.867 1.004 0.722 -0.432 RESID 63 (S): -1.884 0.125 0.391 -0.388 -0.288 0.021 RESID 64 (E): 0.720 0.178 0.011 0.210 -0.230 0.140 RESID 65 (L): -0.688 -0.150 -0.543 -0.080 0.193 0.735 RESID 66 (S): -2.615 -0.407 1.219 -0.134 -0.570 0.878 RESID 67 (L): -1.748 0.146 0.322 0.964 0.352 -0.135 RESID 68 (K): -0.942 0.061 0.883 -0.237 0.074 0.567 RESID 69 (L): -0.468 0.198 1.136 0.632 -0.910 0.748 RESID 70 (R): 1.864 0.047 0.553 0.738 0.603 -0.058 RESID 71 (K): -0.183 -0.046 -0.029 0.736 1.092 1.013 RESID 72 (E): -4.821 0.428 -0.463 -1.548 0.242 0.812 RESID 73 (F): -2.627 0.113 -0.108 -0.160 1.258 -0.534 RESID 74 (G): 1.919 ----- -0.200 1.351 ----- -0.388 RESID 75 (V): -1.505 -0.002 0.073 -0.774 1.258 -0.251 RESID 76 (T): -2.492 0.078 -1.960 -1.082 0.593 0.329 RESID 77 (G): -3.561 ----- 2.630 0.636 ----- -0.372 RESID 78 (V): -3.724 0.550 -0.098 -0.885 -0.611 0.865 RESID 79 (D): 2.288 -0.135 0.069 1.238 -0.421 -0.332 RESID 80 (D): -3.445 -0.059 -0.391 -0.787 -1.108 0.118 RESID 81 (E): 0.458 -0.077 2.033 0.368 0.457 0.224 RESID 82 (L): 1.493 -0.273 -0.697 0.629 0.178 0.468 RESID 83 (D): -4.753 -0.067 -0.859 -0.490 0.605 -0.408 RESID 84 (L): -2.340 0.071 1.201 -0.443 1.639 -0.332 RESID 85 (L): 0.272 -0.167 0.698 0.635 0.349 0.065 RESID 86 (E): 4.156 0.080 3.365 2.318 0.566 0.876 RESID 87 (T): -4.821 0.706 0.410 -1.904 1.058 0.105 RESID 88 (V): -2.145 -0.367 1.286 0.386 -0.959 -0.363 RESID 89 (D): 0.170 0.354 0.433 0.520 1.381 0.578 RESID 90 (E): -3.152 -0.199 1.308 0.524 1.252 -0.647 RESID 91 (L): 0.403 0.071 -0.650 -0.503 -1.171 0.121 RESID 92 (F): 1.186 -0.067 0.314 -0.753 -0.251 -0.008 RESID 93 (Q): -0.998 0.061 -0.457 0.868 0.505 0.316 RESID 94 (L): 0.285 0.161 -0.129 0.372 0.186 -0.016 RESID 95 (V): 0.235 -0.126 -0.574 -0.057 -0.344 -0.073 RESID 96 (E): 0.071 0.160 -0.175 -0.032 0.244 0.316 RESID 97 (K): -0.753 0.074 -1.650 0.497 0.722 0.456 RESID 98 (H): 0.642 -0.057 -0.338 0.561 1.640 0.076 RESID 99 (R): 1.417 -0.001 -0.692 0.135 -0.513 0.387 RESID 100 (A): 3.849 0.129 1.056 0.248 -0.090 0.346 RESID 101 (A): 2.191 0.212 1.314 0.223 1.235 0.530 RESID 102 (G): 2.935 ----- -0.079 0.478 ----- -0.093 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 73 Average Difference: -0.005 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 87 Average Difference: -0.024 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 76 Average Difference: -0.285 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 84 Average Difference: -0.196 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 78 Average Difference: -0.149 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 74 Average Difference: -0.216 +/- 0.516 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.616 -0.266 RESID 14 (R): CA 56.300 56.300 55.311 0.989 RESID 14 (R): CB 30.700 30.700 32.423 -1.723 RESID 15 (E): HA 4.240 4.240 4.201 0.039 RESID 15 (E): CA 57.100 57.100 56.592 0.508 RESID 15 (E): CB 29.900 29.900 29.842 0.058 RESID 16 (N): C 175.100 175.100 175.100 0.000 RESID 17 (L): HA 4.240 4.240 4.352 -0.112 RESID 17 (L): C 177.000 177.000 175.483 1.517 RESID 17 (L): CA 55.500 55.500 54.223 1.277 RESID 17 (L): CB 42.200 42.200 42.581 -0.381 RESID 18 (Y): HA 4.550 4.550 4.540 0.010 RESID 18 (Y): C 175.600 175.600 175.414 0.186 RESID 18 (Y): CA 57.800 57.800 57.053 0.747 RESID 18 (Y): CB 38.600 38.600 40.805 -2.205 RESID 19 (F): CA 57.800 57.800 57.259 0.541 RESID 20 (Q): HA 4.260 4.260 4.403 -0.143 RESID 20 (Q): CA 56.000 56.000 55.955 0.045 RESID 20 (Q): CB 29.200 29.200 28.909 0.291 RESID 23 (M): HA 4.740 4.740 4.765 -0.025 RESID 23 (M): CA 53.200 53.200 52.858 0.342 RESID 24 (P): HA 4.440 4.440 4.700 -0.260 RESID 24 (P): CA 63.300 63.300 62.449 0.851 RESID 24 (P): CB 32.200 32.200 30.002 2.198 RESID 27 (M): HA 4.350 4.350 4.422 -0.072 RESID 27 (M): C 177.700 177.700 178.097 -0.397 RESID 27 (M): CA 58.900 58.900 59.020 -0.120 RESID 27 (M): CB 32.800 32.800 32.509 0.291 RESID 28 (E): N 119.500 119.500 120.631 -1.131 RESID 28 (E): HA 3.810 3.810 3.574 0.236 RESID 28 (E): C 178.000 178.000 178.597 -0.597 RESID 28 (E): CA 60.200 60.200 59.537 0.663 RESID 28 (E): CB 29.400 29.400 28.986 0.414 RESID 28 (E): H 8.360 8.360 8.420 -0.060 RESID 29 (D): N 117.800 117.800 118.353 -0.553 RESID 29 (D): HA 4.480 4.480 4.498 -0.018 RESID 29 (D): C 179.100 179.100 178.208 0.892 RESID 29 (D): CA 57.900 57.900 57.245 0.655 RESID 29 (D): CB 42.200 42.200 40.863 1.337 RESID 29 (D): H 8.260 8.260 8.010 0.250 RESID 30 (H): N 120.400 120.400 119.463 0.937 RESID 30 (H): HA 4.620 4.620 4.423 0.197 RESID 30 (H): C 178.200 178.200 177.648 0.552 RESID 30 (H): CA 58.600 58.600 59.366 -0.766 RESID 30 (H): CB 31.600 31.600 30.562 1.038 RESID 30 (H): H 8.360 8.360 8.261 0.099 RESID 31 (L): N 120.500 120.500 118.822 1.678 RESID 31 (L): HA 4.050 4.050 4.188 -0.138 RESID 31 (L): C 178.700 178.700 178.654 0.046 RESID 31 (L): CA 58.100 58.100 56.987 1.113 RESID 31 (L): CB 41.300 41.300 40.621 0.679 RESID 31 (L): H 8.770 8.770 8.262 0.508 RESID 32 (L): N 118.700 118.700 120.334 -1.634 RESID 32 (L): HA 4.080 4.080 4.099 -0.019 RESID 32 (L): C 179.300 179.300 178.816 0.484 RESID 32 (L): CA 58.600 58.600 58.115 0.485 RESID 32 (L): CB 41.800 41.800 41.714 0.086 RESID 32 (L): H 8.640 8.640 8.086 0.554 RESID 33 (T): N 117.500 117.500 115.969 1.531 RESID 33 (T): HA 4.690 4.690 4.023 0.667 RESID 33 (T): C 176.000 176.000 176.534 -0.534 RESID 33 (T): CA 68.500 68.500 67.300 1.200 RESID 33 (T): CB 68.000 68.000 68.822 -0.822 RESID 33 (T): H 8.310 8.310 7.927 0.383 RESID 34 (V): N 121.300 121.300 121.862 -0.562 RESID 34 (V): HA 3.710 3.710 3.823 -0.113 RESID 34 (V): C 178.600 178.600 177.368 1.232 RESID 34 (V): CA 66.500 66.500 65.543 0.957 RESID 34 (V): CB 31.500 31.500 31.527 -0.028 RESID 34 (V): H 8.300 8.300 7.829 0.471 RESID 35 (L): N 119.200 119.200 119.026 0.174 RESID 35 (L): HA 4.040 4.040 4.137 -0.097 RESID 35 (L): C 179.700 179.700 179.372 0.328 RESID 35 (L): CA 57.900 57.900 57.472 0.428 RESID 35 (L): CB 42.600 42.600 41.267 1.333 RESID 35 (L): H 8.510 8.510 7.896 0.614 RESID 36 (S): N 118.100 118.100 115.761 2.339 RESID 36 (S): HA 4.450 4.450 4.454 -0.004 RESID 36 (S): C 177.400 177.400 176.650 0.750 RESID 36 (S): CA 60.600 60.600 61.231 -0.631 RESID 36 (S): CB 63.600 63.600 62.908 0.692 RESID 36 (S): H 8.590 8.590 7.796 0.794 RESID 37 (V): N 121.100 121.100 119.920 1.180 RESID 37 (V): HA 3.740 3.740 3.915 -0.175 RESID 37 (V): C 179.000 179.000 176.974 2.026 RESID 37 (V): CA 65.900 65.900 64.921 0.979 RESID 37 (V): CB 31.800 31.800 31.676 0.124 RESID 37 (V): H 8.650 8.650 7.887 0.763 RESID 38 (A): N 119.400 119.400 121.521 -2.121 RESID 38 (A): HA 4.240 4.240 4.509 -0.269 RESID 38 (A): C 178.100 178.100 178.738 -0.638 RESID 38 (A): CA 54.600 54.600 54.168 0.432 RESID 38 (A): CB 18.500 18.500 19.414 -0.914 RESID 38 (A): H 8.220 8.220 7.509 0.711 RESID 39 (S): N 108.300 108.300 112.872 -4.572 RESID 39 (S): HA 4.450 4.450 4.377 0.073 RESID 39 (S): C 175.900 175.900 176.029 -0.129 RESID 39 (S): CA 59.700 59.700 59.543 0.157 RESID 39 (S): CB 66.600 66.600 65.275 1.325 RESID 39 (S): H 8.070 8.070 8.045 0.025 RESID 40 (G): N 112.800 112.800 111.217 1.583 RESID 40 (G): C 173.900 173.900 174.053 -0.153 RESID 40 (G): CA 45.900 45.900 44.861 1.040 RESID 40 (G): H 8.290 8.290 8.096 0.194 RESID 41 (V): N 125.300 125.300 120.005 5.295 RESID 41 (V): HA 4.360 4.360 4.385 -0.025 RESID 41 (V): CA 60.100 60.100 59.514 0.586 RESID 41 (V): CB 33.600 33.600 31.688 1.912 RESID 41 (V): H 8.060 8.060 7.358 0.702 RESID 42 (P): HA 4.260 4.260 4.462 -0.202 RESID 42 (P): C 177.200 177.200 178.136 -0.936 RESID 42 (P): CA 63.300 63.300 62.948 0.352 RESID 42 (P): CB 32.700 32.700 32.390 0.310 RESID 43 (K): N 125.300 125.300 120.784 4.516 RESID 43 (K): HA 3.740 3.740 3.979 -0.239 RESID 43 (K): C 178.200 178.200 178.828 -0.628 RESID 43 (K): CA 60.500 60.500 60.073 0.427 RESID 43 (K): CB 32.900 32.900 32.219 0.681 RESID 43 (K): H 8.530 8.530 8.706 -0.176 RESID 44 (E): N 114.600 114.600 117.245 -2.645 RESID 44 (E): HA 4.220 4.220 4.164 0.056 RESID 44 (E): C 177.300 177.300 177.383 -0.083 RESID 44 (E): CA 58.600 58.600 58.383 0.217 RESID 44 (E): CB 28.600 28.600 28.980 -0.380 RESID 44 (E): H 9.250 9.250 8.678 0.572 RESID 45 (E): N 117.600 117.600 116.326 1.274 RESID 45 (E): HA 4.370 4.370 4.401 -0.031 RESID 45 (E): C 175.700 175.700 175.718 -0.018 RESID 45 (E): CA 55.900 55.900 55.719 0.181 RESID 45 (E): CB 29.800 29.800 30.793 -0.993 RESID 45 (E): H 8.030 8.030 7.623 0.407 RESID 46 (I): N 121.600 121.600 121.465 0.135 RESID 46 (I): HA 4.160 4.160 4.158 0.002 RESID 46 (I): C 174.100 174.100 175.061 -0.961 RESID 46 (I): CA 61.700 61.700 60.698 1.002 RESID 46 (I): CB 39.100 39.100 38.844 0.256 RESID 46 (I): H 7.690 7.690 7.312 0.378 RESID 47 (S): N 121.200 121.200 121.665 -0.465 RESID 47 (S): HA 4.880 4.880 4.805 0.075 RESID 47 (S): C 175.500 175.500 175.141 0.359 RESID 47 (S): CA 56.200 56.200 56.979 -0.779 RESID 47 (S): CB 66.600 66.600 64.956 1.644 RESID 47 (S): H 8.830 8.830 8.297 0.532 RESID 48 (R): N 120.500 120.500 119.628 0.872 RESID 48 (R): HA 3.750 3.750 4.382 -0.632 RESID 48 (R): C 175.700 175.700 175.852 -0.152 RESID 48 (R): CA 59.200 59.200 58.115 1.085 RESID 48 (R): CB 29.800 29.800 30.658 -0.858 RESID 48 (R): H 8.980 8.980 8.613 0.367 RESID 49 (D): N 113.700 113.700 117.730 -4.030 RESID 49 (D): HA 4.740 4.740 4.825 -0.085 RESID 49 (D): C 176.900 176.900 175.123 1.777 RESID 49 (D): CA 53.800 53.800 53.556 0.244 RESID 49 (D): CB 41.200 41.200 40.883 0.318 RESID 49 (D): H 7.900 7.900 8.013 -0.113 RESID 50 (S): N 118.800 118.800 117.595 1.205 RESID 50 (S): HA 4.270 4.270 4.697 -0.427 RESID 50 (S): C 173.000 173.000 173.613 -0.613 RESID 50 (S): CA 61.400 61.400 57.284 4.116 RESID 50 (S): CB 63.100 63.100 63.549 -0.449 RESID 50 (S): H 7.900 7.900 8.632 -0.732 RESID 51 (R): N 123.000 123.000 117.698 5.302 RESID 51 (R): HA 4.750 4.750 3.997 0.753 RESID 51 (R): C 178.000 178.000 175.197 2.803 RESID 51 (R): CA 55.300 55.300 57.281 -1.981 RESID 51 (R): CB 30.200 30.200 29.727 0.473 RESID 51 (R): H 9.090 9.090 7.870 1.220 RESID 52 (M): N 122.900 122.900 121.305 1.595 RESID 52 (M): HA 3.950 3.950 4.739 -0.789 RESID 52 (M): C 179.600 179.600 174.184 5.416 RESID 52 (M): CA 57.700 57.700 55.099 2.601 RESID 52 (M): CB 30.000 30.000 33.489 -3.489 RESID 52 (M): H 8.100 8.100 8.267 -0.167 RESID 53 (E): N 118.000 118.000 123.057 -5.057 RESID 53 (E): HA 4.300 4.300 4.149 0.151 RESID 53 (E): C 177.800 177.800 175.579 2.221 RESID 53 (E): CA 58.400 58.400 56.641 1.759 RESID 53 (E): CB 29.100 29.100 29.687 -0.587 RESID 53 (E): H 9.220 9.220 8.631 0.589 RESID 54 (D): N 118.800 118.800 118.234 0.566 RESID 54 (D): HA 4.740 4.740 4.687 0.053 RESID 54 (D): C 176.500 176.500 176.715 -0.215 RESID 54 (D): CA 55.900 55.900 54.422 1.478 RESID 54 (D): CB 40.600 40.600 41.271 -0.671 RESID 54 (D): H 7.340 7.340 8.037 -0.697 RESID 55 (L): N 120.100 120.100 120.319 -0.219 RESID 55 (L): HA 4.450 4.450 4.158 0.292 RESID 55 (L): C 176.900 176.900 175.767 1.133 RESID 55 (L): CA 54.800 54.800 56.809 -2.009 RESID 55 (L): CB 42.400 42.400 42.698 -0.298 RESID 55 (L): H 7.540 7.540 8.228 -0.688 RESID 56 (A): N 118.800 118.800 116.790 2.010 RESID 56 (A): HA 4.200 4.200 4.458 -0.258 RESID 56 (A): C 176.600 176.600 175.455 1.145 RESID 56 (A): CA 51.800 51.800 51.994 -0.194 RESID 56 (A): CB 16.800 16.800 18.288 -1.488 RESID 56 (A): H 7.900 7.900 7.532 0.368 RESID 57 (F): N 118.200 118.200 119.494 -1.294 RESID 57 (F): HA 4.290 4.290 4.790 -0.500 RESID 57 (F): C 175.300 175.300 174.166 1.134 RESID 57 (F): CA 59.000 59.000 57.659 1.341 RESID 57 (F): CB 39.500 39.500 41.425 -1.925 RESID 57 (F): H 7.490 7.490 8.329 -0.839 RESID 58 (D): N 121.100 121.100 120.424 0.676 RESID 58 (D): HA 4.700 4.700 4.557 0.143 RESID 58 (D): CA 53.100 53.100 53.140 -0.040 RESID 58 (D): CB 42.200 42.200 42.741 -0.541 RESID 58 (D): H 7.430 7.430 7.917 -0.487 RESID 59 (S): HA 4.190 4.190 4.127 0.063 RESID 59 (S): C 176.300 176.300 176.155 0.145 RESID 59 (S): CA 61.300 61.300 61.889 -0.589 RESID 59 (S): CB 63.000 63.000 63.176 -0.176 RESID 59 (S): H 7.940 7.940 8.688 -0.748 RESID 60 (L): N 124.400 124.400 120.425 3.975 RESID 60 (L): HA 4.280 4.280 4.122 0.158 RESID 60 (L): C 179.500 179.500 178.640 0.860 RESID 60 (L): CA 57.600 57.600 57.793 -0.193 RESID 60 (L): CB 41.100 41.100 41.772 -0.672 RESID 60 (L): H 8.080 8.080 7.828 0.252 RESID 61 (V): N 121.600 121.600 119.617 1.983 RESID 61 (V): HA 3.690 3.690 3.725 -0.035 RESID 61 (V): CA 65.900 65.900 66.596 -0.696 RESID 61 (V): CB 32.100 32.100 31.409 0.691 RESID 61 (V): H 7.970 7.970 7.480 0.490 RESID 62 (V): N 119.400 119.400 120.133 -0.733 RESID 62 (V): HA 3.340 3.340 3.632 -0.292 RESID 62 (V): C 177.600 177.600 177.933 -0.333 RESID 62 (V): CA 67.400 67.400 66.865 0.535 RESID 62 (V): CB 31.400 31.400 31.286 0.114 RESID 62 (V): H 7.980 7.980 8.430 -0.450 RESID 63 (S): N 114.900 114.900 115.644 -0.744 RESID 63 (S): HA 4.260 4.260 4.114 0.146 RESID 63 (S): C 177.200 177.200 176.288 0.912 RESID 63 (S): CA 61.700 61.700 61.774 -0.074 RESID 63 (S): CB 62.600 62.600 62.934 -0.334 RESID 63 (S): H 7.930 7.930 8.037 -0.107 RESID 64 (E): N 123.000 123.000 121.906 1.094 RESID 64 (E): HA 4.250 4.250 4.038 0.212 RESID 64 (E): C 179.000 179.000 178.700 0.300 RESID 64 (E): CA 59.000 59.000 59.151 -0.151 RESID 64 (E): CB 29.400 29.400 29.665 -0.265 RESID 64 (E): H 7.890 7.890 7.737 0.153 RESID 65 (L): N 120.300 120.300 120.636 -0.336 RESID 65 (L): HA 3.920 3.920 4.009 -0.089 RESID 65 (L): C 178.000 178.000 178.747 -0.747 RESID 65 (L): CA 57.900 57.900 58.082 -0.182 RESID 65 (L): CB 42.000 42.000 41.804 0.196 RESID 65 (L): H 8.690 8.690 8.124 0.566 RESID 66 (S): N 113.100 113.100 113.893 -0.793 RESID 66 (S): HA 3.840 3.840 4.248 -0.408 RESID 66 (S): C 178.300 178.300 176.919 1.381 RESID 66 (S): CA 61.600 61.600 60.657 0.943 RESID 66 (S): CB 62.500 62.500 62.585 -0.085 RESID 66 (S): H 8.740 8.740 7.923 0.817 RESID 67 (L): N 121.000 121.000 122.767 -1.767 RESID 67 (L): HA 4.230 4.230 3.960 0.270 RESID 67 (L): C 179.300 179.300 178.817 0.483 RESID 67 (L): CA 58.400 58.400 58.053 0.347 RESID 67 (L): CB 41.900 41.900 41.748 0.152 RESID 67 (L): H 7.720 7.720 7.861 -0.141 RESID 68 (K): N 119.000 119.000 119.019 -0.019 RESID 68 (K): HA 4.160 4.160 4.178 -0.018 RESID 68 (K): C 179.700 179.700 179.472 0.228 RESID 68 (K): CA 58.800 58.800 58.765 0.035 RESID 68 (K): CB 32.800 32.800 31.990 0.810 RESID 68 (K): H 8.330 8.330 7.574 0.756 RESID 69 (L): N 119.400 119.400 120.771 -1.371 RESID 69 (L): HA 4.260 4.260 4.301 -0.041 RESID 69 (L): C 180.100 180.100 179.118 0.982 RESID 69 (L): CA 58.400 58.400 58.121 0.279 RESID 69 (L): CB 40.700 40.700 41.682 -0.982 RESID 69 (L): H 9.110 9.110 8.483 0.627 RESID 70 (R): N 121.300 121.300 119.769 1.531 RESID 70 (R): HA 4.100 4.100 4.120 -0.020 RESID 70 (R): C 178.800 178.800 178.615 0.185 RESID 70 (R): CA 59.900 59.900 59.105 0.795 RESID 70 (R): CB 30.300 30.300 29.776 0.524 RESID 70 (R): H 7.850 7.850 7.980 -0.130 RESID 71 (K): N 118.500 118.500 119.382 -0.882 RESID 71 (K): HA 4.140 4.140 4.191 -0.051 RESID 71 (K): C 178.500 178.500 178.516 -0.016 RESID 71 (K): CA 59.300 59.300 58.608 0.692 RESID 71 (K): CB 33.600 33.600 32.399 1.201 RESID 71 (K): H 8.480 8.480 7.841 0.639 RESID 72 (E): N 113.300 113.300 116.356 -3.056 RESID 72 (E): HA 4.360 4.360 4.135 0.225 RESID 72 (E): C 177.300 177.300 177.730 -0.430 RESID 72 (E): CA 57.000 57.000 57.932 -0.932 RESID 72 (E): CB 30.100 30.100 30.629 -0.529 RESID 72 (E): H 8.850 8.850 7.888 0.962 RESID 73 (F): N 112.100 112.100 116.467 -4.367 RESID 73 (F): HA 4.900 4.900 4.608 0.292 RESID 73 (F): C 175.700 175.700 175.810 -0.110 RESID 73 (F): CA 57.200 57.200 58.038 -0.839 RESID 73 (F): CB 41.200 41.200 40.491 0.709 RESID 73 (F): H 7.220 7.220 7.843 -0.623 RESID 74 (G): N 109.500 109.500 107.327 2.173 RESID 74 (G): C 174.100 174.100 174.437 -0.337 RESID 74 (G): CA 46.700 46.700 45.342 1.359 RESID 74 (G): H 7.570 7.570 8.106 -0.536 RESID 75 (V): N 121.600 121.600 122.502 -0.902 RESID 75 (V): HA 4.060 4.060 4.045 0.015 RESID 75 (V): C 174.600 174.600 174.754 -0.154 RESID 75 (V): CA 61.900 61.900 62.702 -0.802 RESID 75 (V): CB 32.700 32.700 31.295 1.405 RESID 75 (V): H 7.630 7.630 7.792 -0.162 RESID 76 (T): N 118.700 118.700 121.102 -2.402 RESID 76 (T): HA 4.590 4.590 4.602 -0.012 RESID 76 (T): C 173.200 173.200 174.340 -1.140 RESID 76 (T): CA 59.800 59.800 60.388 -0.588 RESID 76 (T): CB 71.500 71.500 71.116 0.384 RESID 76 (T): H 8.280 8.280 7.951 0.329 RESID 77 (G): N 110.000 110.000 112.817 -2.817 RESID 77 (G): C 176.500 176.500 174.582 1.918 RESID 77 (G): CA 46.600 46.600 46.131 0.469 RESID 77 (G): H 8.450 8.450 8.877 -0.427 RESID 78 (V): N 111.400 111.400 113.170 -1.770 RESID 78 (V): HA 4.810 4.810 4.237 0.573 RESID 78 (V): C 176.300 176.300 176.064 0.236 RESID 78 (V): CA 59.800 59.800 61.066 -1.266 RESID 78 (V): CB 32.100 32.100 32.476 -0.376 RESID 78 (V): H 8.490 8.490 7.736 0.754 RESID 79 (D): N 122.800 122.800 122.901 -0.101 RESID 79 (D): HA 4.140 4.140 4.205 -0.065 RESID 79 (D): C 178.100 178.100 177.166 0.934 RESID 79 (D): CA 58.600 58.600 57.362 1.238 RESID 79 (D): CB 39.700 39.700 40.506 -0.806 RESID 79 (D): H 8.330 8.330 8.608 -0.278 RESID 80 (D): N 117.100 117.100 118.312 -1.212 RESID 80 (D): HA 4.410 4.410 4.423 -0.013 RESID 80 (D): C 178.200 178.200 178.597 -0.397 RESID 80 (D): CA 56.600 56.600 57.134 -0.534 RESID 80 (D): CB 39.800 39.800 40.393 -0.593 RESID 80 (D): H 8.530 8.530 8.574 -0.044 RESID 81 (E): N 119.300 119.300 120.258 -0.958 RESID 81 (E): HA 4.090 4.090 4.144 -0.054 RESID 81 (E): C 180.100 180.100 178.603 1.497 RESID 81 (E): CA 58.900 58.900 58.786 0.114 RESID 81 (E): CB 30.000 30.000 29.623 0.377 RESID 81 (E): H 7.970 7.970 7.676 0.294 RESID 82 (L): N 119.100 119.100 117.658 1.442 RESID 82 (L): HA 3.920 3.920 4.097 -0.177 RESID 82 (L): C 178.200 178.200 178.513 -0.313 RESID 82 (L): CA 57.700 57.700 57.086 0.614 RESID 82 (L): CB 42.200 42.200 42.043 0.157 RESID 82 (L): H 8.200 8.200 7.945 0.255 RESID 83 (D): N 114.600 114.600 118.036 -3.436 RESID 83 (D): HA 4.470 4.470 4.484 -0.014 RESID 83 (D): C 176.800 176.800 177.823 -1.023 RESID 83 (D): CA 56.200 56.200 56.507 -0.307 RESID 83 (D): CB 41.600 41.600 41.409 0.191 RESID 83 (D): H 7.450 7.450 7.716 -0.266 RESID 84 (L): N 115.900 115.900 119.630 -3.730 RESID 84 (L): HA 4.440 4.440 4.261 0.179 RESID 84 (L): C 177.800 177.800 176.934 0.866 RESID 84 (L): CA 54.200 54.200 55.651 -1.451 RESID 84 (L): CB 43.100 43.100 42.382 0.718 RESID 84 (L): H 7.140 7.140 7.461 -0.321 RESID 85 (L): N 119.300 119.300 120.398 -1.098 RESID 85 (L): HA 4.150 4.150 4.102 0.048 RESID 85 (L): C 177.100 177.100 176.335 0.765 RESID 85 (L): CA 55.800 55.800 56.013 -0.213 RESID 85 (L): CB 42.800 42.800 42.218 0.582 RESID 85 (L): H 7.130 7.130 7.451 -0.321 RESID 86 (E): N 120.000 120.000 119.322 0.678 RESID 86 (E): HA 4.550 4.550 4.619 -0.069 RESID 86 (E): C 179.100 179.100 175.592 3.508 RESID 86 (E): CA 57.800 57.800 55.795 2.005 RESID 86 (E): CB 32.200 32.200 31.290 0.910 RESID 86 (E): H 9.470 9.470 8.449 1.021 RESID 87 (T): N 109.500 109.500 106.844 2.656 RESID 87 (T): HA 5.300 5.300 4.420 0.880 RESID 87 (T): C 174.600 174.600 175.003 -0.403 RESID 87 (T): CA 59.000 59.000 59.419 -0.419 RESID 87 (T): CB 73.400 73.400 71.976 1.424 RESID 87 (T): H 7.730 7.730 7.206 0.524 RESID 88 (V): N 121.700 121.700 121.140 0.560 RESID 88 (V): HA 3.460 3.460 3.618 -0.158 RESID 88 (V): C 178.200 178.200 177.280 0.920 RESID 88 (V): CA 66.500 66.500 66.197 0.303 RESID 88 (V): CB 30.900 30.900 31.691 -0.791 RESID 88 (V): H 8.340 8.340 8.834 -0.494 RESID 89 (D): N 120.700 120.700 119.446 1.254 RESID 89 (D): HA 4.360 4.360 4.710 -0.350 RESID 89 (D): C 178.300 178.300 178.503 -0.203 RESID 89 (D): CA 58.200 58.200 58.008 0.192 RESID 89 (D): CB 42.100 42.100 40.871 1.229 RESID 89 (D): H 8.540 8.540 8.173 0.367 RESID 90 (E): N 115.900 115.900 120.483 -4.583 RESID 90 (E): HA 3.970 3.970 4.129 -0.159 RESID 90 (E): C 179.900 179.900 178.695 1.205 RESID 90 (E): CA 59.400 59.400 58.825 0.575 RESID 90 (E): CB 30.700 30.700 29.427 1.273 RESID 90 (E): H 7.640 7.640 7.493 0.147 RESID 91 (L): N 122.300 122.300 121.167 1.133 RESID 91 (L): HA 4.170 4.170 3.945 0.225 RESID 91 (L): C 177.600 177.600 178.428 -0.828 RESID 91 (L): CA 57.700 57.700 57.877 -0.177 RESID 91 (L): CB 40.500 40.500 41.374 -0.874 RESID 91 (L): H 7.670 7.670 7.326 0.344 RESID 92 (F): N 119.500 119.500 118.136 1.364 RESID 92 (F): HA 3.980 3.980 3.989 -0.009 RESID 92 (F): C 178.400 178.400 178.224 0.176 RESID 92 (F): CA 60.800 60.800 62.013 -1.212 RESID 92 (F): CB 37.600 37.600 38.018 -0.418 RESID 92 (F): H 8.320 8.320 7.932 0.388 RESID 93 (Q): N 116.900 116.900 118.232 -1.332 RESID 93 (Q): HA 4.090 4.090 4.005 0.085 RESID 93 (Q): C 178.400 178.400 178.517 -0.117 RESID 93 (Q): CA 59.000 59.000 58.588 0.412 RESID 93 (Q): CB 28.800 28.800 28.822 -0.022 RESID 93 (Q): H 8.280 8.280 7.803 0.477 RESID 94 (L): N 122.100 122.100 122.095 0.005 RESID 94 (L): HA 4.230 4.230 3.998 0.232 RESID 94 (L): C 178.800 178.800 178.694 0.106 RESID 94 (L): CA 58.600 58.600 58.314 0.286 RESID 94 (L): CB 42.300 42.300 42.026 0.274 RESID 94 (L): H 7.890 7.890 8.068 -0.178 RESID 95 (V): N 118.800 118.800 118.011 0.789 RESID 95 (V): HA 3.430 3.430 3.522 -0.092 RESID 95 (V): C 177.600 177.600 177.922 -0.322 RESID 95 (V): CA 67.200 67.200 67.094 0.106 RESID 95 (V): CB 31.100 31.100 31.160 -0.060 RESID 95 (V): H 8.120 8.120 8.012 0.108 RESID 96 (E): N 119.000 119.000 119.532 -0.532 RESID 96 (E): HA 4.000 4.000 3.973 0.027 RESID 96 (E): C 178.900 178.900 179.028 -0.128 RESID 96 (E): CA 59.600 59.600 59.838 -0.238 RESID 96 (E): CB 29.500 29.500 29.321 0.179 RESID 96 (E): H 8.330 8.330 7.741 0.589 RESID 97 (K): N 117.900 117.900 118.455 -0.555 RESID 97 (K): HA 4.090 4.090 4.042 0.048 RESID 97 (K): C 176.700 176.700 179.507 -2.807 RESID 97 (K): CA 58.900 58.900 58.691 0.209 RESID 97 (K): CB 32.800 32.800 31.898 0.902 RESID 97 (K): H 7.970 7.970 7.947 0.023 RESID 98 (H): N 116.900 116.900 117.361 -0.461 RESID 98 (H): HA 4.450 4.450 4.501 -0.051 RESID 98 (H): C 176.700 176.700 177.226 -0.526 RESID 98 (H): CA 58.800 58.800 59.271 -0.471 RESID 98 (H): CB 31.800 31.800 30.099 1.701 RESID 98 (H): H 7.830 7.830 7.799 0.031 RESID 99 (R): N 120.500 120.500 120.594 -0.094 RESID 99 (R): HA 4.290 4.290 4.260 0.030 RESID 99 (R): C 176.700 176.700 177.211 -0.511 RESID 99 (R): CA 57.400 57.400 58.202 -0.802 RESID 99 (R): CB 30.100 30.100 30.676 -0.576 RESID 99 (R): H 8.250 8.250 7.810 0.440 RESID 100 (A): N 123.600 123.600 119.282 4.318 RESID 100 (A): HA 4.370 4.370 4.292 0.078 RESID 100 (A): C 178.000 178.000 178.139 -0.139 RESID 100 (A): CA 52.900 52.900 53.562 -0.661 RESID 100 (A): CB 19.100 19.100 19.354 -0.254 RESID 100 (A): H 8.140 8.140 7.911 0.229 RESID 101 (A): N 122.800 122.800 122.314 0.486 RESID 101 (A): HA 4.360 4.360 4.527 -0.167 RESID 101 (A): C 178.400 178.400 177.062 1.338 RESID 101 (A): CA 52.800 52.800 50.746 2.054 RESID 101 (A): CB 19.200 19.200 18.840 0.360 RESID 101 (A): H 8.110 8.110 7.538 0.572 RESID 102 (G): N 108.300 108.300 111.459 -3.159 RESID 102 (G): C 173.600 173.600 173.535 0.065 RESID 102 (G): CA 45.400 45.400 45.501 -0.101 RESID 102 (G): H 8.300 8.300 8.839 -0.539 N HA C CA CB H RESID 15 (E): ----- 0.039 ----- 0.508 0.058 ----- RESID 16 (N): ----- ----- 0.000 ----- ----- ----- RESID 17 (L): ----- -0.112 1.517 1.277 -0.381 ----- RESID 18 (Y): ----- 0.010 0.186 0.747 -2.205 ----- RESID 19 (F): ----- ----- ----- 0.541 ----- ----- RESID 20 (Q): ----- -0.143 ----- 0.045 0.291 ----- RESID 23 (M): ----- -0.025 ----- 0.342 ----- ----- RESID 24 (P): ----- -0.260 ----- 0.851 2.198 ----- RESID 27 (M): ----- -0.072 -0.397 -0.120 0.291 ----- RESID 28 (E): -1.131 0.236 -0.597 0.663 0.414 -0.060 RESID 29 (D): -0.553 -0.018 0.892 0.655 1.337 0.250 RESID 30 (H): 0.937 0.197 0.552 -0.766 1.038 0.099 RESID 31 (L): 1.678 -0.138 0.046 1.113 0.679 0.508 RESID 32 (L): -1.634 -0.019 0.484 0.485 0.086 0.554 RESID 33 (T): 1.531 0.667 -0.534 1.200 -0.822 0.383 RESID 34 (V): -0.562 -0.113 1.232 0.957 -0.028 0.471 RESID 35 (L): 0.174 -0.097 0.328 0.428 1.333 0.614 RESID 36 (S): 2.339 -0.004 0.750 -0.631 0.692 0.794 RESID 37 (V): 1.180 -0.175 2.026 0.979 0.124 0.763 RESID 38 (A): -2.121 -0.269 -0.638 0.432 -0.914 0.711 RESID 39 (S): -4.572 0.073 -0.129 0.157 1.325 0.025 RESID 40 (G): 1.583 ----- -0.153 1.040 ----- 0.194 RESID 41 (V): 5.295 -0.025 ----- 0.586 1.912 0.702 RESID 42 (P): ----- -0.202 -0.936 0.352 0.310 ----- RESID 43 (K): 4.516 -0.239 -0.628 0.427 0.681 -0.176 RESID 44 (E): -2.645 0.056 -0.083 0.217 -0.380 0.572 RESID 45 (E): 1.274 -0.031 -0.018 0.181 -0.993 0.407 RESID 46 (I): 0.135 0.002 -0.961 1.002 0.256 0.378 RESID 47 (S): -0.465 0.075 0.359 -0.779 1.644 0.532 RESID 48 (R): 0.872 -0.632 -0.152 1.085 -0.858 0.367 RESID 49 (D): -4.030 -0.085 1.777 0.244 0.318 -0.113 RESID 50 (S): 1.205 -0.427 -0.613 4.116 -0.449 -0.732 RESID 51 (R): 5.302 0.753 2.803 -1.981 0.473 1.220 RESID 52 (M): 1.595 -0.789 5.416 2.601 -3.489 -0.167 RESID 53 (E): -5.057 0.151 2.221 1.759 -0.587 0.589 RESID 54 (D): 0.566 0.053 -0.215 1.478 -0.671 -0.697 RESID 55 (L): -0.219 0.292 1.133 -2.009 -0.298 -0.688 RESID 56 (A): 2.010 -0.258 1.145 -0.194 -1.488 0.368 RESID 57 (F): -1.294 -0.500 1.134 1.341 -1.925 -0.839 RESID 58 (D): 0.676 0.143 ----- -0.040 -0.541 -0.487 RESID 59 (S): ----- 0.063 0.145 -0.589 -0.176 -0.748 RESID 60 (L): 3.975 0.158 0.860 -0.193 -0.672 0.252 RESID 61 (V): 1.983 -0.035 ----- -0.696 0.691 0.490 RESID 62 (V): -0.733 -0.292 -0.333 0.535 0.114 -0.450 RESID 63 (S): -0.744 0.146 0.912 -0.074 -0.334 -0.107 RESID 64 (E): 1.094 0.212 0.300 -0.151 -0.265 0.153 RESID 65 (L): -0.336 -0.089 -0.747 -0.182 0.196 0.566 RESID 66 (S): -0.793 -0.408 1.381 0.943 -0.085 0.817 RESID 67 (L): -1.767 0.270 0.483 0.347 0.152 -0.141 RESID 68 (K): -0.019 -0.018 0.228 0.035 0.810 0.756 RESID 69 (L): -1.371 -0.041 0.982 0.279 -0.982 0.627 RESID 70 (R): 1.531 -0.020 0.185 0.795 0.524 -0.130 RESID 71 (K): -0.882 -0.051 -0.016 0.692 1.201 0.639 RESID 72 (E): -3.056 0.225 -0.430 -0.932 -0.529 0.962 RESID 73 (F): -4.367 0.292 -0.110 -0.839 0.709 -0.623 RESID 74 (G): 2.173 ----- -0.337 1.359 ----- -0.536 RESID 75 (V): -0.902 0.015 -0.154 -0.802 1.405 -0.162 RESID 76 (T): -2.402 -0.012 -1.140 -0.588 0.384 0.329 RESID 77 (G): -2.817 ----- 1.918 0.469 ----- -0.427 RESID 78 (V): -1.770 0.573 0.236 -1.266 -0.376 0.754 RESID 79 (D): -0.101 -0.065 0.934 1.238 -0.806 -0.278 RESID 80 (D): -1.212 -0.013 -0.397 -0.534 -0.593 -0.044 RESID 81 (E): -0.958 -0.054 1.497 0.114 0.377 0.294 RESID 82 (L): 1.442 -0.177 -0.313 0.614 0.157 0.255 RESID 83 (D): -3.436 -0.014 -1.023 -0.307 0.191 -0.266 RESID 84 (L): -3.730 0.179 0.866 -1.451 0.718 -0.321 RESID 85 (L): -1.098 0.048 0.765 -0.213 0.582 -0.321 RESID 86 (E): 0.678 -0.069 3.508 2.005 0.910 1.021 RESID 87 (T): 2.656 0.880 -0.403 -0.419 1.424 0.524 RESID 88 (V): 0.560 -0.158 0.920 0.303 -0.791 -0.494 RESID 89 (D): 1.254 -0.350 -0.203 0.192 1.229 0.367 RESID 90 (E): -4.583 -0.159 1.205 0.575 1.273 0.147 RESID 91 (L): 1.133 0.225 -0.828 -0.177 -0.874 0.344 RESID 92 (F): 1.364 -0.009 0.176 -1.212 -0.418 0.388 RESID 93 (Q): -1.332 0.085 -0.117 0.412 -0.022 0.477 RESID 94 (L): 0.005 0.232 0.106 0.286 0.274 -0.178 RESID 95 (V): 0.789 -0.092 -0.322 0.106 -0.060 0.108 RESID 96 (E): -0.532 0.027 -0.128 -0.238 0.179 0.589 RESID 97 (K): -0.555 0.048 -2.807 0.209 0.902 0.023 RESID 98 (H): -0.461 -0.051 -0.526 -0.471 1.701 0.031 RESID 99 (R): -0.094 0.030 -0.511 -0.802 -0.576 0.440 RESID 100 (A): 4.318 0.078 -0.139 -0.661 -0.254 0.229 RESID 101 (A): 0.486 -0.167 1.338 2.054 0.360 0.572 RESID 102 (G): -3.159 ----- 0.065 -0.101 ----- -0.539 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 73 Average Difference: 0.126 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 87 Average Difference: -0.021 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 76 Average Difference: -0.342 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 84 Average Difference: -0.273 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 78 Average Difference: -0.082 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 74 Average Difference: -0.175 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.139 0.211 RESID 14 (R): CA 56.300 56.300 56.315 -0.015 RESID 14 (R): CB 30.700 30.700 30.407 0.293 RESID 15 (E): HA 4.240 4.240 3.879 0.361 RESID 15 (E): CA 57.100 57.100 56.261 0.839 RESID 15 (E): CB 29.900 29.900 29.160 0.740 RESID 16 (N): C 175.100 175.100 175.524 -0.424 RESID 17 (L): HA 4.240 4.240 3.648 0.592 RESID 17 (L): C 177.000 177.000 175.092 1.908 RESID 17 (L): CA 55.500 55.500 55.321 0.179 RESID 17 (L): CB 42.200 42.200 39.375 2.825 RESID 18 (Y): HA 4.550 4.550 4.355 0.195 RESID 18 (Y): C 175.600 175.600 174.240 1.360 RESID 18 (Y): CA 57.800 57.800 57.676 0.124 RESID 18 (Y): CB 38.600 38.600 36.782 1.818 RESID 19 (F): CA 57.800 57.800 56.949 0.851 RESID 20 (Q): HA 4.260 4.260 4.187 0.073 RESID 20 (Q): CA 56.000 56.000 56.285 -0.285 RESID 20 (Q): CB 29.200 29.200 29.181 0.019 RESID 23 (M): HA 4.740 4.740 4.808 -0.068 RESID 23 (M): CA 53.200 53.200 51.209 1.991 RESID 24 (P): HA 4.440 4.440 4.876 -0.436 RESID 24 (P): CA 63.300 63.300 62.072 1.228 RESID 24 (P): CB 32.200 32.200 33.470 -1.270 RESID 27 (M): HA 4.350 4.350 5.073 -0.723 RESID 27 (M): C 177.700 177.700 177.240 0.460 RESID 27 (M): CA 58.900 58.900 57.832 1.068 RESID 27 (M): CB 32.800 32.800 33.823 -1.023 RESID 28 (E): N 119.500 119.500 122.919 -3.419 RESID 28 (E): HA 3.810 3.810 4.095 -0.285 RESID 28 (E): C 178.000 178.000 178.738 -0.738 RESID 28 (E): CA 60.200 60.200 60.155 0.045 RESID 28 (E): CB 29.400 29.400 29.211 0.189 RESID 28 (E): H 8.360 8.360 8.681 -0.321 RESID 29 (D): N 117.800 117.800 118.074 -0.274 RESID 29 (D): HA 4.480 4.480 4.486 -0.006 RESID 29 (D): C 179.100 179.100 178.495 0.605 RESID 29 (D): CA 57.900 57.900 57.633 0.267 RESID 29 (D): CB 42.200 42.200 40.130 2.070 RESID 29 (D): H 8.260 8.260 8.430 -0.170 RESID 30 (H): N 120.400 120.400 119.143 1.257 RESID 30 (H): HA 4.620 4.620 4.409 0.211 RESID 30 (H): C 178.200 178.200 177.783 0.417 RESID 30 (H): CA 58.600 58.600 59.737 -1.137 RESID 30 (H): CB 31.600 31.600 30.034 1.567 RESID 30 (H): H 8.360 8.360 7.575 0.785 RESID 31 (L): N 120.500 120.500 120.436 0.064 RESID 31 (L): HA 4.050 4.050 4.161 -0.111 RESID 31 (L): C 178.700 178.700 178.711 -0.011 RESID 31 (L): CA 58.100 58.100 58.124 -0.024 RESID 31 (L): CB 41.300 41.300 41.446 -0.146 RESID 31 (L): H 8.770 8.770 8.273 0.497 RESID 32 (L): N 118.700 118.700 120.054 -1.354 RESID 32 (L): HA 4.080 4.080 4.057 0.023 RESID 32 (L): C 179.300 179.300 179.244 0.056 RESID 32 (L): CA 58.600 58.600 58.664 -0.064 RESID 32 (L): CB 41.800 41.800 41.321 0.479 RESID 32 (L): H 8.640 8.640 8.513 0.127 RESID 33 (T): N 117.500 117.500 116.389 1.111 RESID 33 (T): HA 4.690 4.690 4.168 0.522 RESID 33 (T): C 176.000 176.000 176.858 -0.858 RESID 33 (T): CA 68.500 68.500 66.158 2.342 RESID 33 (T): CB 68.000 68.000 69.020 -1.020 RESID 33 (T): H 8.310 8.310 7.648 0.662 RESID 34 (V): N 121.300 121.300 122.496 -1.196 RESID 34 (V): HA 3.710 3.710 3.725 -0.015 RESID 34 (V): C 178.600 178.600 177.588 1.012 RESID 34 (V): CA 66.500 66.500 66.698 -0.198 RESID 34 (V): CB 31.500 31.500 31.198 0.302 RESID 34 (V): H 8.300 8.300 8.055 0.245 RESID 35 (L): N 119.200 119.200 118.171 1.029 RESID 35 (L): HA 4.040 4.040 3.954 0.086 RESID 35 (L): C 179.700 179.700 179.266 0.434 RESID 35 (L): CA 57.900 57.900 58.025 -0.125 RESID 35 (L): CB 42.600 42.600 41.423 1.177 RESID 35 (L): H 8.510 8.510 8.211 0.299 RESID 36 (S): N 118.100 118.100 114.622 3.478 RESID 36 (S): HA 4.450 4.450 4.177 0.273 RESID 36 (S): C 177.400 177.400 176.503 0.897 RESID 36 (S): CA 60.600 60.600 61.539 -0.939 RESID 36 (S): CB 63.600 63.600 62.908 0.691 RESID 36 (S): H 8.590 8.590 7.751 0.839 RESID 37 (V): N 121.100 121.100 122.636 -1.536 RESID 37 (V): HA 3.740 3.740 3.718 0.022 RESID 37 (V): C 179.000 179.000 178.169 0.831 RESID 37 (V): CA 65.900 65.900 66.413 -0.513 RESID 37 (V): CB 31.800 31.800 31.552 0.248 RESID 37 (V): H 8.650 8.650 7.611 1.039 RESID 38 (A): N 119.400 119.400 120.840 -1.440 RESID 38 (A): HA 4.240 4.240 4.116 0.124 RESID 38 (A): C 178.100 178.100 179.422 -1.322 RESID 38 (A): CA 54.600 54.600 54.880 -0.280 RESID 38 (A): CB 18.500 18.500 18.459 0.041 RESID 38 (A): H 8.220 8.220 7.933 0.287 RESID 39 (S): N 108.300 108.300 112.429 -4.129 RESID 39 (S): HA 4.450 4.450 4.451 -0.001 RESID 39 (S): C 175.900 175.900 175.700 0.200 RESID 39 (S): CA 59.700 59.700 59.793 -0.093 RESID 39 (S): CB 66.600 66.600 64.263 2.337 RESID 39 (S): H 8.070 8.070 7.654 0.416 RESID 40 (G): N 112.800 112.800 108.960 3.840 RESID 40 (G): C 173.900 173.900 174.083 -0.183 RESID 40 (G): CA 45.900 45.900 45.485 0.415 RESID 40 (G): H 8.290 8.290 7.917 0.373 RESID 41 (V): N 125.300 125.300 117.984 7.316 RESID 41 (V): HA 4.360 4.360 4.696 -0.336 RESID 41 (V): CA 60.100 60.100 58.322 1.778 RESID 41 (V): CB 33.600 33.600 32.198 1.402 RESID 41 (V): H 8.060 8.060 7.618 0.442 RESID 42 (P): HA 4.260 4.260 4.571 -0.311 RESID 42 (P): C 177.200 177.200 177.847 -0.647 RESID 42 (P): CA 63.300 63.300 62.325 0.975 RESID 42 (P): CB 32.700 32.700 32.389 0.311 RESID 43 (K): N 125.300 125.300 120.919 4.381 RESID 43 (K): HA 3.740 3.740 4.029 -0.289 RESID 43 (K): C 178.200 178.200 178.735 -0.535 RESID 43 (K): CA 60.500 60.500 59.379 1.121 RESID 43 (K): CB 32.900 32.900 32.128 0.772 RESID 43 (K): H 8.530 8.530 8.652 -0.122 RESID 44 (E): N 114.600 114.600 118.936 -4.336 RESID 44 (E): HA 4.220 4.220 4.110 0.110 RESID 44 (E): C 177.300 177.300 177.270 0.030 RESID 44 (E): CA 58.600 58.600 58.510 0.090 RESID 44 (E): CB 28.600 28.600 29.244 -0.644 RESID 44 (E): H 9.250 9.250 8.752 0.498 RESID 45 (E): N 117.600 117.600 116.008 1.592 RESID 45 (E): HA 4.370 4.370 4.502 -0.132 RESID 45 (E): C 175.700 175.700 174.781 0.919 RESID 45 (E): CA 55.900 55.900 55.538 0.362 RESID 45 (E): CB 29.800 29.800 29.459 0.341 RESID 45 (E): H 8.030 8.030 7.721 0.309 RESID 46 (I): N 121.600 121.600 119.984 1.616 RESID 46 (I): HA 4.160 4.160 4.389 -0.229 RESID 46 (I): C 174.100 174.100 174.540 -0.440 RESID 46 (I): CA 61.700 61.700 59.725 1.975 RESID 46 (I): CB 39.100 39.100 39.817 -0.717 RESID 46 (I): H 7.690 7.690 7.549 0.141 RESID 47 (S): N 121.200 121.200 119.689 1.511 RESID 47 (S): HA 4.880 4.880 4.787 0.093 RESID 47 (S): C 175.500 175.500 174.836 0.664 RESID 47 (S): CA 56.200 56.200 56.994 -0.794 RESID 47 (S): CB 66.600 66.600 65.582 1.018 RESID 47 (S): H 8.830 8.830 8.029 0.801 RESID 48 (R): N 120.500 120.500 118.321 2.179 RESID 48 (R): HA 3.750 3.750 4.573 -0.823 RESID 48 (R): C 175.700 175.700 175.301 0.399 RESID 48 (R): CA 59.200 59.200 57.691 1.509 RESID 48 (R): CB 29.800 29.800 30.875 -1.075 RESID 48 (R): H 8.980 8.980 8.728 0.252 RESID 49 (D): N 113.700 113.700 115.630 -1.930 RESID 49 (D): HA 4.740 4.740 4.736 0.004 RESID 49 (D): C 176.900 176.900 174.798 2.102 RESID 49 (D): CA 53.800 53.800 54.420 -0.620 RESID 49 (D): CB 41.200 41.200 41.723 -0.523 RESID 49 (D): H 7.900 7.900 7.540 0.360 RESID 50 (S): N 118.800 118.800 118.976 -0.176 RESID 50 (S): HA 4.270 4.270 4.451 -0.181 RESID 50 (S): C 173.000 173.000 174.669 -1.669 RESID 50 (S): CA 61.400 61.400 57.291 4.109 RESID 50 (S): CB 63.100 63.100 63.168 -0.068 RESID 50 (S): H 7.900 7.900 8.656 -0.756 RESID 51 (R): N 123.000 123.000 119.330 3.670 RESID 51 (R): HA 4.750 4.750 4.101 0.649 RESID 51 (R): C 178.000 178.000 176.737 1.263 RESID 51 (R): CA 55.300 55.300 57.013 -1.713 RESID 51 (R): CB 30.200 30.200 27.932 2.268 RESID 51 (R): H 9.090 9.090 7.770 1.320 RESID 52 (M): N 122.900 122.900 122.097 0.803 RESID 52 (M): HA 3.950 3.950 4.194 -0.244 RESID 52 (M): C 179.600 179.600 176.219 3.381 RESID 52 (M): CA 57.700 57.700 57.497 0.203 RESID 52 (M): CB 30.000 30.000 31.918 -1.917 RESID 52 (M): H 8.100 8.100 8.363 -0.263 RESID 53 (E): N 118.000 118.000 116.677 1.323 RESID 53 (E): HA 4.300 4.300 3.626 0.674 RESID 53 (E): C 177.800 177.800 176.982 0.818 RESID 53 (E): CA 58.400 58.400 57.902 0.498 RESID 53 (E): CB 29.100 29.100 29.014 0.086 RESID 53 (E): H 9.220 9.220 8.241 0.979 RESID 54 (D): N 118.800 118.800 118.665 0.135 RESID 54 (D): HA 4.740 4.740 4.583 0.157 RESID 54 (D): C 176.500 176.500 177.408 -0.908 RESID 54 (D): CA 55.900 55.900 55.738 0.162 RESID 54 (D): CB 40.600 40.600 41.655 -1.055 RESID 54 (D): H 7.340 7.340 7.644 -0.303 RESID 55 (L): N 120.100 120.100 120.481 -0.381 RESID 55 (L): HA 4.450 4.450 4.340 0.110 RESID 55 (L): C 176.900 176.900 177.168 -0.268 RESID 55 (L): CA 54.800 54.800 56.756 -1.956 RESID 55 (L): CB 42.400 42.400 42.512 -0.112 RESID 55 (L): H 7.540 7.540 7.180 0.360 RESID 56 (A): N 118.800 118.800 118.893 -0.093 RESID 56 (A): HA 4.200 4.200 4.291 -0.091 RESID 56 (A): C 176.600 176.600 175.847 0.753 RESID 56 (A): CA 51.800 51.800 51.653 0.147 RESID 56 (A): CB 16.800 16.800 17.433 -0.633 RESID 56 (A): H 7.900 7.900 8.030 -0.130 RESID 57 (F): N 118.200 118.200 121.017 -2.817 RESID 57 (F): HA 4.290 4.290 4.730 -0.440 RESID 57 (F): C 175.300 175.300 174.370 0.930 RESID 57 (F): CA 59.000 59.000 58.012 0.988 RESID 57 (F): CB 39.500 39.500 41.698 -2.198 RESID 57 (F): H 7.490 7.490 7.798 -0.308 RESID 58 (D): N 121.100 121.100 121.967 -0.867 RESID 58 (D): HA 4.700 4.700 4.695 0.005 RESID 58 (D): CA 53.100 53.100 53.129 -0.029 RESID 58 (D): CB 42.200 42.200 42.529 -0.329 RESID 58 (D): H 7.430 7.430 8.024 -0.594 RESID 59 (S): HA 4.190 4.190 4.134 0.056 RESID 59 (S): C 176.300 176.300 176.411 -0.111 RESID 59 (S): CA 61.300 61.300 61.751 -0.451 RESID 59 (S): CB 63.000 63.000 63.208 -0.208 RESID 59 (S): H 7.940 7.940 8.688 -0.748 RESID 60 (L): N 124.400 124.400 120.819 3.581 RESID 60 (L): HA 4.280 4.280 4.176 0.104 RESID 60 (L): C 179.500 179.500 178.507 0.993 RESID 60 (L): CA 57.600 57.600 57.690 -0.090 RESID 60 (L): CB 41.100 41.100 41.836 -0.736 RESID 60 (L): H 8.080 8.080 7.954 0.126 RESID 61 (V): N 121.600 121.600 119.594 2.006 RESID 61 (V): HA 3.690 3.690 3.708 -0.018 RESID 61 (V): CA 65.900 65.900 66.011 -0.111 RESID 61 (V): CB 32.100 32.100 31.716 0.384 RESID 61 (V): H 7.970 7.970 7.439 0.531 RESID 62 (V): N 119.400 119.400 119.508 -0.108 RESID 62 (V): HA 3.340 3.340 3.633 -0.293 RESID 62 (V): C 177.600 177.600 177.837 -0.237 RESID 62 (V): CA 67.400 67.400 66.976 0.424 RESID 62 (V): CB 31.400 31.400 31.038 0.362 RESID 62 (V): H 7.980 7.980 8.369 -0.389 RESID 63 (S): N 114.900 114.900 116.569 -1.669 RESID 63 (S): HA 4.260 4.260 4.169 0.091 RESID 63 (S): C 177.200 177.200 176.674 0.526 RESID 63 (S): CA 61.700 61.700 62.240 -0.540 RESID 63 (S): CB 62.600 62.600 62.836 -0.236 RESID 63 (S): H 7.930 7.930 7.730 0.200 RESID 64 (E): N 123.000 123.000 121.165 1.835 RESID 64 (E): HA 4.250 4.250 4.212 0.038 RESID 64 (E): C 179.000 179.000 179.029 -0.029 RESID 64 (E): CA 59.000 59.000 58.539 0.461 RESID 64 (E): CB 29.400 29.400 29.348 0.052 RESID 64 (E): H 7.890 7.890 8.086 -0.196 RESID 65 (L): N 120.300 120.300 121.762 -1.462 RESID 65 (L): HA 3.920 3.920 4.140 -0.220 RESID 65 (L): C 178.000 178.000 178.115 -0.115 RESID 65 (L): CA 57.900 57.900 57.934 -0.034 RESID 65 (L): CB 42.000 42.000 41.947 0.053 RESID 65 (L): H 8.690 8.690 7.907 0.783 RESID 66 (S): N 113.100 113.100 114.849 -1.749 RESID 66 (S): HA 3.840 3.840 4.093 -0.253 RESID 66 (S): C 178.300 178.300 176.662 1.638 RESID 66 (S): CA 61.600 61.600 61.412 0.188 RESID 66 (S): CB 62.500 62.500 63.124 -0.624 RESID 66 (S): H 8.740 8.740 8.096 0.644 RESID 67 (L): N 121.000 121.000 122.638 -1.638 RESID 67 (L): HA 4.230 4.230 4.054 0.176 RESID 67 (L): C 179.300 179.300 178.437 0.863 RESID 67 (L): CA 58.400 58.400 58.016 0.385 RESID 67 (L): CB 41.900 41.900 41.841 0.059 RESID 67 (L): H 7.720 7.720 8.007 -0.287 RESID 68 (K): N 119.000 119.000 118.755 0.245 RESID 68 (K): HA 4.160 4.160 4.145 0.015 RESID 68 (K): C 179.700 179.700 179.369 0.331 RESID 68 (K): CA 58.800 58.800 58.921 -0.121 RESID 68 (K): CB 32.800 32.800 32.151 0.649 RESID 68 (K): H 8.330 8.330 7.593 0.737 RESID 69 (L): N 119.400 119.400 119.916 -0.516 RESID 69 (L): HA 4.260 4.260 4.264 -0.004 RESID 69 (L): C 180.100 180.100 179.054 1.046 RESID 69 (L): CA 58.400 58.400 58.102 0.298 RESID 69 (L): CB 40.700 40.700 41.725 -1.025 RESID 69 (L): H 9.110 9.110 8.298 0.812 RESID 70 (R): N 121.300 121.300 118.950 2.350 RESID 70 (R): HA 4.100 4.100 4.093 0.007 RESID 70 (R): C 178.800 178.800 178.685 0.115 RESID 70 (R): CA 59.900 59.900 59.310 0.590 RESID 70 (R): CB 30.300 30.300 30.214 0.086 RESID 70 (R): H 7.850 7.850 8.110 -0.260 RESID 71 (K): N 118.500 118.500 119.837 -1.337 RESID 71 (K): HA 4.140 4.140 4.226 -0.086 RESID 71 (K): C 178.500 178.500 178.762 -0.262 RESID 71 (K): CA 59.300 59.300 58.789 0.510 RESID 71 (K): CB 33.600 33.600 32.174 1.426 RESID 71 (K): H 8.480 8.480 7.778 0.702 RESID 72 (E): N 113.300 113.300 117.799 -4.499 RESID 72 (E): HA 4.360 4.360 4.032 0.328 RESID 72 (E): C 177.300 177.300 178.119 -0.819 RESID 72 (E): CA 57.000 57.000 58.520 -1.520 RESID 72 (E): CB 30.100 30.100 29.458 0.642 RESID 72 (E): H 8.850 8.850 7.898 0.952 RESID 73 (F): N 112.100 112.100 115.881 -3.781 RESID 73 (F): HA 4.900 4.900 4.510 0.390 RESID 73 (F): C 175.700 175.700 176.703 -1.003 RESID 73 (F): CA 57.200 57.200 58.660 -1.460 RESID 73 (F): CB 41.200 41.200 39.878 1.322 RESID 73 (F): H 7.220 7.220 7.572 -0.352 RESID 74 (G): N 109.500 109.500 106.446 3.054 RESID 74 (G): C 174.100 174.100 174.909 -0.809 RESID 74 (G): CA 46.700 46.700 45.080 1.620 RESID 74 (G): H 7.570 7.570 7.967 -0.397 RESID 75 (V): N 121.600 121.600 122.176 -0.576 RESID 75 (V): HA 4.060 4.060 4.102 -0.042 RESID 75 (V): C 174.600 174.600 175.868 -1.268 RESID 75 (V): CA 61.900 61.900 63.383 -1.483 RESID 75 (V): CB 32.700 32.700 30.280 2.420 RESID 75 (V): H 7.630 7.630 7.927 -0.297 RESID 76 (T): N 118.700 118.700 121.025 -2.325 RESID 76 (T): HA 4.590 4.590 4.501 0.089 RESID 76 (T): C 173.200 173.200 174.874 -1.674 RESID 76 (T): CA 59.800 59.800 60.996 -1.196 RESID 76 (T): CB 71.500 71.500 70.740 0.760 RESID 76 (T): H 8.280 8.280 7.838 0.442 RESID 77 (G): N 110.000 110.000 111.030 -1.030 RESID 77 (G): C 176.500 176.500 174.228 2.272 RESID 77 (G): CA 46.600 46.600 46.010 0.590 RESID 77 (G): H 8.450 8.450 8.830 -0.380 RESID 78 (V): N 111.400 111.400 109.882 1.518 RESID 78 (V): HA 4.810 4.810 4.450 0.360 RESID 78 (V): C 176.300 176.300 176.146 0.154 RESID 78 (V): CA 59.800 59.800 60.818 -1.018 RESID 78 (V): CB 32.100 32.100 32.396 -0.296 RESID 78 (V): H 8.490 8.490 7.751 0.739 RESID 79 (D): N 122.800 122.800 123.744 -0.944 RESID 79 (D): HA 4.140 4.140 4.215 -0.075 RESID 79 (D): C 178.100 178.100 177.918 0.182 RESID 79 (D): CA 58.600 58.600 58.995 -0.395 RESID 79 (D): CB 39.700 39.700 40.191 -0.492 RESID 79 (D): H 8.330 8.330 8.440 -0.110 RESID 80 (D): N 117.100 117.100 118.016 -0.916 RESID 80 (D): HA 4.410 4.410 4.377 0.033 RESID 80 (D): C 178.200 178.200 178.282 -0.082 RESID 80 (D): CA 56.600 56.600 56.961 -0.361 RESID 80 (D): CB 39.800 39.800 40.512 -0.712 RESID 80 (D): H 8.530 8.530 8.365 0.165 RESID 81 (E): N 119.300 119.300 119.407 -0.107 RESID 81 (E): HA 4.090 4.090 4.070 0.020 RESID 81 (E): C 180.100 180.100 178.909 1.191 RESID 81 (E): CA 58.900 58.900 59.111 -0.211 RESID 81 (E): CB 30.000 30.000 29.139 0.861 RESID 81 (E): H 7.970 7.970 7.530 0.440 RESID 82 (L): N 119.100 119.100 118.347 0.753 RESID 82 (L): HA 3.920 3.920 3.960 -0.040 RESID 82 (L): C 178.200 178.200 178.137 0.063 RESID 82 (L): CA 57.700 57.700 57.597 0.103 RESID 82 (L): CB 42.200 42.200 41.689 0.511 RESID 82 (L): H 8.200 8.200 8.052 0.148 RESID 83 (D): N 114.600 114.600 117.807 -3.207 RESID 83 (D): HA 4.470 4.470 4.454 0.016 RESID 83 (D): C 176.800 176.800 178.085 -1.285 RESID 83 (D): CA 56.200 56.200 56.267 -0.067 RESID 83 (D): CB 41.600 41.600 41.339 0.261 RESID 83 (D): H 7.450 7.450 7.529 -0.079 RESID 84 (L): N 115.900 115.900 118.503 -2.603 RESID 84 (L): HA 4.440 4.440 4.193 0.247 RESID 84 (L): C 177.800 177.800 177.387 0.413 RESID 84 (L): CA 54.200 54.200 55.721 -1.521 RESID 84 (L): CB 43.100 43.100 42.492 0.608 RESID 84 (L): H 7.140 7.140 7.442 -0.302 RESID 85 (L): N 119.300 119.300 117.501 1.799 RESID 85 (L): HA 4.150 4.150 4.270 -0.120 RESID 85 (L): C 177.100 177.100 176.436 0.664 RESID 85 (L): CA 55.800 55.800 54.803 0.997 RESID 85 (L): CB 42.800 42.800 42.736 0.064 RESID 85 (L): H 7.130 7.130 7.455 -0.325 RESID 86 (E): N 120.000 120.000 117.537 2.463 RESID 86 (E): HA 4.550 4.550 4.293 0.257 RESID 86 (E): C 179.100 179.100 175.973 3.127 RESID 86 (E): CA 57.800 57.800 56.258 1.542 RESID 86 (E): CB 32.200 32.200 30.812 1.387 RESID 86 (E): H 9.470 9.470 8.395 1.075 RESID 87 (T): N 109.500 109.500 111.997 -2.497 RESID 87 (T): HA 5.300 5.300 4.949 0.351 RESID 87 (T): C 174.600 174.600 175.280 -0.680 RESID 87 (T): CA 59.000 59.000 59.271 -0.271 RESID 87 (T): CB 73.400 73.400 71.539 1.861 RESID 87 (T): H 7.730 7.730 7.368 0.362 RESID 88 (V): N 121.700 121.700 122.282 -0.582 RESID 88 (V): HA 3.460 3.460 3.650 -0.190 RESID 88 (V): C 178.200 178.200 177.107 1.093 RESID 88 (V): CA 66.500 66.500 65.271 1.229 RESID 88 (V): CB 30.900 30.900 31.563 -0.663 RESID 88 (V): H 8.340 8.340 8.883 -0.543 RESID 89 (D): N 120.700 120.700 121.255 -0.555 RESID 89 (D): HA 4.360 4.360 4.600 -0.240 RESID 89 (D): C 178.300 178.300 178.363 -0.063 RESID 89 (D): CA 58.200 58.200 58.053 0.147 RESID 89 (D): CB 42.100 42.100 40.355 1.745 RESID 89 (D): H 8.540 8.540 8.089 0.451 RESID 90 (E): N 115.900 115.900 119.309 -3.409 RESID 90 (E): HA 3.970 3.970 4.100 -0.130 RESID 90 (E): C 179.900 179.900 178.987 0.913 RESID 90 (E): CA 59.400 59.400 59.156 0.244 RESID 90 (E): CB 30.700 30.700 29.109 1.591 RESID 90 (E): H 7.640 7.640 8.478 -0.838 RESID 91 (L): N 122.300 122.300 121.034 1.266 RESID 91 (L): HA 4.170 4.170 3.961 0.209 RESID 91 (L): C 177.600 177.600 178.280 -0.680 RESID 91 (L): CA 57.700 57.700 57.595 0.105 RESID 91 (L): CB 40.500 40.500 41.484 -0.984 RESID 91 (L): H 7.670 7.670 7.312 0.358 RESID 92 (F): N 119.500 119.500 118.632 0.868 RESID 92 (F): HA 3.980 3.980 4.066 -0.086 RESID 92 (F): C 178.400 178.400 177.835 0.565 RESID 92 (F): CA 60.800 60.800 61.615 -0.815 RESID 92 (F): CB 37.600 37.600 38.282 -0.682 RESID 92 (F): H 8.320 8.320 8.040 0.280 RESID 93 (Q): N 116.900 116.900 118.609 -1.709 RESID 93 (Q): HA 4.090 4.090 4.070 0.020 RESID 93 (Q): C 178.400 178.400 178.190 0.210 RESID 93 (Q): CA 59.000 59.000 58.464 0.536 RESID 93 (Q): CB 28.800 28.800 28.548 0.252 RESID 93 (Q): H 8.280 8.280 8.481 -0.201 RESID 94 (L): N 122.100 122.100 122.580 -0.480 RESID 94 (L): HA 4.230 4.230 4.118 0.112 RESID 94 (L): C 178.800 178.800 178.316 0.484 RESID 94 (L): CA 58.600 58.600 57.674 0.926 RESID 94 (L): CB 42.300 42.300 41.852 0.448 RESID 94 (L): H 7.890 7.890 7.558 0.332 RESID 95 (V): N 118.800 118.800 119.126 -0.326 RESID 95 (V): HA 3.430 3.430 3.427 0.003 RESID 95 (V): C 177.600 177.600 178.008 -0.408 RESID 95 (V): CA 67.200 67.200 66.847 0.353 RESID 95 (V): CB 31.100 31.100 31.407 -0.307 RESID 95 (V): H 8.120 8.120 7.676 0.444 RESID 96 (E): N 119.000 119.000 119.691 -0.691 RESID 96 (E): HA 4.000 4.000 3.945 0.055 RESID 96 (E): C 178.900 178.900 178.659 0.241 RESID 96 (E): CA 59.600 59.600 59.806 -0.206 RESID 96 (E): CB 29.500 29.500 29.531 -0.031 RESID 96 (E): H 8.330 8.330 8.347 -0.017 RESID 97 (K): N 117.900 117.900 119.074 -1.174 RESID 97 (K): HA 4.090 4.090 4.084 0.006 RESID 97 (K): C 176.700 176.700 179.462 -2.762 RESID 97 (K): CA 58.900 58.900 58.842 0.058 RESID 97 (K): CB 32.800 32.800 32.240 0.559 RESID 97 (K): H 7.970 7.970 7.655 0.315 RESID 98 (H): N 116.900 116.900 117.099 -0.199 RESID 98 (H): HA 4.450 4.450 4.626 -0.176 RESID 98 (H): C 176.700 176.700 177.809 -1.109 RESID 98 (H): CA 58.800 58.800 58.983 -0.184 RESID 98 (H): CB 31.800 31.800 30.272 1.528 RESID 98 (H): H 7.830 7.830 7.997 -0.167 RESID 99 (R): N 120.500 120.500 119.848 0.652 RESID 99 (R): HA 4.290 4.290 4.209 0.081 RESID 99 (R): C 176.700 176.700 177.844 -1.144 RESID 99 (R): CA 57.400 57.400 58.477 -1.077 RESID 99 (R): CB 30.100 30.100 30.497 -0.397 RESID 99 (R): H 8.250 8.250 7.758 0.492 RESID 100 (A): N 123.600 123.600 121.332 2.268 RESID 100 (A): HA 4.370 4.370 4.363 0.007 RESID 100 (A): C 178.000 178.000 177.759 0.241 RESID 100 (A): CA 52.900 52.900 53.551 -0.651 RESID 100 (A): CB 19.100 19.100 19.534 -0.433 RESID 100 (A): H 8.140 8.140 7.935 0.205 RESID 101 (A): N 122.800 122.800 122.376 0.424 RESID 101 (A): HA 4.360 4.360 4.437 -0.077 RESID 101 (A): C 178.400 178.400 177.345 1.055 RESID 101 (A): CA 52.800 52.800 50.992 1.808 RESID 101 (A): CB 19.200 19.200 19.239 -0.039 RESID 101 (A): H 8.110 8.110 7.545 0.565 RESID 102 (G): N 108.300 108.300 111.733 -3.433 RESID 102 (G): C 173.600 173.600 173.806 -0.206 RESID 102 (G): CA 45.400 45.400 45.504 -0.104 RESID 102 (G): H 8.300 8.300 8.858 -0.558 N HA C CA CB H RESID 15 (E): ----- 0.361 ----- 0.839 0.740 ----- RESID 16 (N): ----- ----- -0.424 ----- ----- ----- RESID 17 (L): ----- 0.592 1.908 0.179 2.825 ----- RESID 18 (Y): ----- 0.195 1.360 0.124 1.818 ----- RESID 19 (F): ----- ----- ----- 0.851 ----- ----- RESID 20 (Q): ----- 0.073 ----- -0.285 0.019 ----- RESID 23 (M): ----- -0.068 ----- 1.991 ----- ----- RESID 24 (P): ----- -0.436 ----- 1.228 -1.270 ----- RESID 27 (M): ----- -0.723 0.460 1.068 -1.023 ----- RESID 28 (E): -3.419 -0.285 -0.738 0.045 0.189 -0.321 RESID 29 (D): -0.274 -0.006 0.605 0.267 2.070 -0.170 RESID 30 (H): 1.257 0.211 0.417 -1.137 1.567 0.785 RESID 31 (L): 0.064 -0.111 -0.011 -0.024 -0.146 0.497 RESID 32 (L): -1.354 0.023 0.056 -0.064 0.479 0.127 RESID 33 (T): 1.111 0.522 -0.858 2.342 -1.020 0.662 RESID 34 (V): -1.196 -0.015 1.012 -0.198 0.302 0.245 RESID 35 (L): 1.029 0.086 0.434 -0.125 1.177 0.299 RESID 36 (S): 3.478 0.273 0.897 -0.939 0.691 0.839 RESID 37 (V): -1.536 0.022 0.831 -0.513 0.248 1.039 RESID 38 (A): -1.440 0.124 -1.322 -0.280 0.041 0.287 RESID 39 (S): -4.129 -0.001 0.200 -0.093 2.337 0.416 RESID 40 (G): 3.840 ----- -0.183 0.415 ----- 0.373 RESID 41 (V): 7.316 -0.336 ----- 1.778 1.402 0.442 RESID 42 (P): ----- -0.311 -0.647 0.975 0.311 ----- RESID 43 (K): 4.381 -0.289 -0.535 1.121 0.772 -0.122 RESID 44 (E): -4.336 0.110 0.030 0.090 -0.644 0.498 RESID 45 (E): 1.592 -0.132 0.919 0.362 0.341 0.309 RESID 46 (I): 1.616 -0.229 -0.440 1.975 -0.717 0.141 RESID 47 (S): 1.511 0.093 0.664 -0.794 1.018 0.801 RESID 48 (R): 2.179 -0.823 0.399 1.509 -1.075 0.252 RESID 49 (D): -1.930 0.004 2.102 -0.620 -0.523 0.360 RESID 50 (S): -0.176 -0.181 -1.669 4.109 -0.068 -0.756 RESID 51 (R): 3.670 0.649 1.263 -1.713 2.268 1.320 RESID 52 (M): 0.803 -0.244 3.381 0.203 -1.917 -0.263 RESID 53 (E): 1.323 0.674 0.818 0.498 0.086 0.979 RESID 54 (D): 0.135 0.157 -0.908 0.162 -1.055 -0.303 RESID 55 (L): -0.381 0.110 -0.268 -1.956 -0.112 0.360 RESID 56 (A): -0.093 -0.091 0.753 0.147 -0.633 -0.130 RESID 57 (F): -2.817 -0.440 0.930 0.988 -2.198 -0.308 RESID 58 (D): -0.867 0.005 ----- -0.029 -0.329 -0.594 RESID 59 (S): ----- 0.056 -0.111 -0.451 -0.208 -0.748 RESID 60 (L): 3.581 0.104 0.993 -0.090 -0.736 0.126 RESID 61 (V): 2.006 -0.018 ----- -0.111 0.384 0.531 RESID 62 (V): -0.108 -0.293 -0.237 0.424 0.362 -0.389 RESID 63 (S): -1.669 0.091 0.526 -0.540 -0.236 0.200 RESID 64 (E): 1.835 0.038 -0.029 0.461 0.052 -0.196 RESID 65 (L): -1.462 -0.220 -0.115 -0.034 0.053 0.783 RESID 66 (S): -1.749 -0.253 1.638 0.188 -0.624 0.644 RESID 67 (L): -1.638 0.176 0.863 0.385 0.059 -0.287 RESID 68 (K): 0.245 0.015 0.331 -0.121 0.649 0.737 RESID 69 (L): -0.516 -0.004 1.046 0.298 -1.025 0.812 RESID 70 (R): 2.350 0.007 0.115 0.590 0.086 -0.260 RESID 71 (K): -1.337 -0.086 -0.262 0.510 1.426 0.702 RESID 72 (E): -4.499 0.328 -0.819 -1.520 0.642 0.952 RESID 73 (F): -3.781 0.390 -1.003 -1.460 1.322 -0.352 RESID 74 (G): 3.054 ----- -0.809 1.620 ----- -0.397 RESID 75 (V): -0.576 -0.042 -1.268 -1.483 2.420 -0.297 RESID 76 (T): -2.325 0.089 -1.674 -1.196 0.760 0.442 RESID 77 (G): -1.030 ----- 2.272 0.590 ----- -0.380 RESID 78 (V): 1.518 0.360 0.154 -1.018 -0.296 0.739 RESID 79 (D): -0.944 -0.075 0.182 -0.395 -0.492 -0.110 RESID 80 (D): -0.916 0.033 -0.082 -0.361 -0.712 0.165 RESID 81 (E): -0.107 0.020 1.191 -0.211 0.861 0.440 RESID 82 (L): 0.753 -0.040 0.063 0.103 0.511 0.148 RESID 83 (D): -3.207 0.016 -1.285 -0.067 0.261 -0.079 RESID 84 (L): -2.603 0.247 0.413 -1.521 0.608 -0.302 RESID 85 (L): 1.799 -0.120 0.664 0.997 0.064 -0.325 RESID 86 (E): 2.463 0.257 3.127 1.542 1.387 1.075 RESID 87 (T): -2.497 0.351 -0.680 -0.271 1.861 0.362 RESID 88 (V): -0.582 -0.190 1.093 1.229 -0.663 -0.543 RESID 89 (D): -0.555 -0.240 -0.063 0.147 1.745 0.451 RESID 90 (E): -3.409 -0.130 0.913 0.244 1.591 -0.838 RESID 91 (L): 1.266 0.209 -0.680 0.105 -0.984 0.358 RESID 92 (F): 0.868 -0.086 0.565 -0.815 -0.682 0.280 RESID 93 (Q): -1.709 0.020 0.210 0.536 0.252 -0.201 RESID 94 (L): -0.480 0.112 0.484 0.926 0.448 0.332 RESID 95 (V): -0.326 0.003 -0.408 0.353 -0.307 0.444 RESID 96 (E): -0.691 0.055 0.241 -0.206 -0.031 -0.017 RESID 97 (K): -1.174 0.006 -2.762 0.058 0.559 0.315 RESID 98 (H): -0.199 -0.176 -1.109 -0.184 1.528 -0.167 RESID 99 (R): 0.652 0.081 -1.144 -1.077 -0.397 0.492 RESID 100 (A): 2.268 0.007 0.241 -0.651 -0.433 0.205 RESID 101 (A): 0.424 -0.077 1.055 1.808 -0.039 0.565 RESID 102 (G): -3.433 ----- -0.206 -0.104 ----- -0.558 DATA CS_STAT_INFO N RMS: 2.230 ppm Count: 73 Average Difference: 0.097 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 87 Average Difference: -0.040 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 76 Average Difference: -0.198 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 84 Average Difference: -0.163 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 78 Average Difference: -0.260 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 74 Average Difference: -0.188 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 3.933 0.417 RESID 14 (R): CA 56.300 56.300 55.843 0.457 RESID 14 (R): CB 30.700 30.700 29.880 0.820 RESID 15 (E): HA 4.240 4.240 4.263 -0.023 RESID 15 (E): CA 57.100 57.100 56.276 0.824 RESID 15 (E): CB 29.900 29.900 30.252 -0.352 RESID 16 (N): C 175.100 175.100 175.466 -0.366 RESID 17 (L): HA 4.240 4.240 4.487 -0.247 RESID 17 (L): C 177.000 177.000 175.569 1.431 RESID 17 (L): CA 55.500 55.500 54.566 0.934 RESID 17 (L): CB 42.200 42.200 42.381 -0.181 RESID 18 (Y): HA 4.550 4.550 4.817 -0.267 RESID 18 (Y): C 175.600 175.600 175.023 0.577 RESID 18 (Y): CA 57.800 57.800 55.891 1.909 RESID 18 (Y): CB 38.600 38.600 37.936 0.664 RESID 19 (F): CA 57.800 57.800 58.670 -0.870 RESID 20 (Q): HA 4.260 4.260 4.120 0.140 RESID 20 (Q): CA 56.000 56.000 57.001 -1.001 RESID 20 (Q): CB 29.200 29.200 28.797 0.403 RESID 23 (M): HA 4.740 4.740 4.712 0.028 RESID 23 (M): CA 53.200 53.200 52.583 0.617 RESID 24 (P): HA 4.440 4.440 4.641 -0.201 RESID 24 (P): CA 63.300 63.300 62.565 0.735 RESID 24 (P): CB 32.200 32.200 32.123 0.077 RESID 27 (M): HA 4.350 4.350 4.553 -0.203 RESID 27 (M): C 177.700 177.700 177.765 -0.065 RESID 27 (M): CA 58.900 58.900 57.333 1.567 RESID 27 (M): CB 32.800 32.800 33.590 -0.790 RESID 28 (E): N 119.500 119.500 119.971 -0.471 RESID 28 (E): HA 3.810 3.810 4.322 -0.512 RESID 28 (E): C 178.000 178.000 178.986 -0.986 RESID 28 (E): CA 60.200 60.200 59.491 0.709 RESID 28 (E): CB 29.400 29.400 29.653 -0.253 RESID 28 (E): H 8.360 8.360 8.289 0.071 RESID 29 (D): N 117.800 117.800 118.238 -0.438 RESID 29 (D): HA 4.480 4.480 4.480 0.000 RESID 29 (D): C 179.100 179.100 178.345 0.755 RESID 29 (D): CA 57.900 57.900 57.670 0.230 RESID 29 (D): CB 42.200 42.200 41.000 1.200 RESID 29 (D): H 8.260 8.260 8.399 -0.139 RESID 30 (H): N 120.400 120.400 118.758 1.642 RESID 30 (H): HA 4.620 4.620 4.348 0.272 RESID 30 (H): C 178.200 178.200 176.982 1.218 RESID 30 (H): CA 58.600 58.600 58.342 0.258 RESID 30 (H): CB 31.600 31.600 30.255 1.345 RESID 30 (H): H 8.360 8.360 8.197 0.163 RESID 31 (L): N 120.500 120.500 120.226 0.274 RESID 31 (L): HA 4.050 4.050 4.082 -0.032 RESID 31 (L): C 178.700 178.700 178.349 0.351 RESID 31 (L): CA 58.100 58.100 56.732 1.368 RESID 31 (L): CB 41.300 41.300 40.992 0.308 RESID 31 (L): H 8.770 8.770 7.751 1.019 RESID 32 (L): N 118.700 118.700 119.712 -1.012 RESID 32 (L): HA 4.080 4.080 4.261 -0.181 RESID 32 (L): C 179.300 179.300 178.668 0.632 RESID 32 (L): CA 58.600 58.600 57.544 1.056 RESID 32 (L): CB 41.800 41.800 41.696 0.104 RESID 32 (L): H 8.640 8.640 8.485 0.155 RESID 33 (T): N 117.500 117.500 116.398 1.102 RESID 33 (T): HA 4.690 4.690 4.149 0.541 RESID 33 (T): C 176.000 176.000 176.769 -0.769 RESID 33 (T): CA 68.500 68.500 67.157 1.343 RESID 33 (T): CB 68.000 68.000 68.640 -0.640 RESID 33 (T): H 8.310 8.310 7.917 0.393 RESID 34 (V): N 121.300 121.300 121.500 -0.200 RESID 34 (V): HA 3.710 3.710 3.567 0.143 RESID 34 (V): C 178.600 178.600 177.623 0.977 RESID 34 (V): CA 66.500 66.500 66.645 -0.145 RESID 34 (V): CB 31.500 31.500 31.487 0.013 RESID 34 (V): H 8.300 8.300 7.507 0.793 RESID 35 (L): N 119.200 119.200 118.472 0.728 RESID 35 (L): HA 4.040 4.040 4.108 -0.068 RESID 35 (L): C 179.700 179.700 179.337 0.363 RESID 35 (L): CA 57.900 57.900 57.782 0.117 RESID 35 (L): CB 42.600 42.600 41.820 0.780 RESID 35 (L): H 8.510 8.510 7.854 0.656 RESID 36 (S): N 118.100 118.100 115.284 2.816 RESID 36 (S): HA 4.450 4.450 4.451 -0.001 RESID 36 (S): C 177.400 177.400 177.016 0.384 RESID 36 (S): CA 60.600 60.600 61.332 -0.732 RESID 36 (S): CB 63.600 63.600 63.321 0.279 RESID 36 (S): H 8.590 8.590 7.933 0.657 RESID 37 (V): N 121.100 121.100 123.055 -1.955 RESID 37 (V): HA 3.740 3.740 3.872 -0.132 RESID 37 (V): C 179.000 179.000 177.371 1.629 RESID 37 (V): CA 65.900 65.900 65.005 0.895 RESID 37 (V): CB 31.800 31.800 31.126 0.674 RESID 37 (V): H 8.650 8.650 7.935 0.715 RESID 38 (A): N 119.400 119.400 120.645 -1.245 RESID 38 (A): HA 4.240 4.240 4.425 -0.185 RESID 38 (A): C 178.100 178.100 178.644 -0.544 RESID 38 (A): CA 54.600 54.600 54.431 0.169 RESID 38 (A): CB 18.500 18.500 19.467 -0.967 RESID 38 (A): H 8.220 8.220 7.654 0.566 RESID 39 (S): N 108.300 108.300 111.311 -3.011 RESID 39 (S): HA 4.450 4.450 4.587 -0.137 RESID 39 (S): C 175.900 175.900 175.978 -0.078 RESID 39 (S): CA 59.700 59.700 59.507 0.193 RESID 39 (S): CB 66.600 66.600 65.568 1.032 RESID 39 (S): H 8.070 8.070 8.130 -0.060 RESID 40 (G): N 112.800 112.800 110.769 2.031 RESID 40 (G): C 173.900 173.900 174.310 -0.410 RESID 40 (G): CA 45.900 45.900 44.646 1.254 RESID 40 (G): H 8.290 8.290 7.897 0.393 RESID 41 (V): N 125.300 125.300 119.303 5.997 RESID 41 (V): HA 4.360 4.360 4.615 -0.255 RESID 41 (V): CA 60.100 60.100 59.512 0.588 RESID 41 (V): CB 33.600 33.600 31.886 1.714 RESID 41 (V): H 8.060 8.060 7.311 0.749 RESID 42 (P): HA 4.260 4.260 4.426 -0.166 RESID 42 (P): C 177.200 177.200 177.403 -0.203 RESID 42 (P): CA 63.300 63.300 63.196 0.104 RESID 42 (P): CB 32.700 32.700 32.495 0.205 RESID 43 (K): N 125.300 125.300 121.780 3.520 RESID 43 (K): HA 3.740 3.740 4.045 -0.305 RESID 43 (K): C 178.200 178.200 178.942 -0.742 RESID 43 (K): CA 60.500 60.500 59.796 0.704 RESID 43 (K): CB 32.900 32.900 32.410 0.490 RESID 43 (K): H 8.530 8.530 8.625 -0.095 RESID 44 (E): N 114.600 114.600 117.638 -3.038 RESID 44 (E): HA 4.220 4.220 4.222 -0.002 RESID 44 (E): C 177.300 177.300 177.044 0.256 RESID 44 (E): CA 58.600 58.600 57.983 0.617 RESID 44 (E): CB 28.600 28.600 29.140 -0.539 RESID 44 (E): H 9.250 9.250 8.720 0.530 RESID 45 (E): N 117.600 117.600 117.221 0.379 RESID 45 (E): HA 4.370 4.370 4.389 -0.019 RESID 45 (E): C 175.700 175.700 175.856 -0.156 RESID 45 (E): CA 55.900 55.900 56.097 -0.197 RESID 45 (E): CB 29.800 29.800 30.330 -0.530 RESID 45 (E): H 8.030 8.030 7.648 0.382 RESID 46 (I): N 121.600 121.600 120.842 0.758 RESID 46 (I): HA 4.160 4.160 4.208 -0.048 RESID 46 (I): C 174.100 174.100 174.410 -0.310 RESID 46 (I): CA 61.700 61.700 60.867 0.833 RESID 46 (I): CB 39.100 39.100 39.913 -0.813 RESID 46 (I): H 7.690 7.690 7.516 0.174 RESID 47 (S): N 121.200 121.200 117.527 3.673 RESID 47 (S): HA 4.880 4.880 4.751 0.129 RESID 47 (S): C 175.500 175.500 175.422 0.078 RESID 47 (S): CA 56.200 56.200 56.860 -0.660 RESID 47 (S): CB 66.600 66.600 66.906 -0.306 RESID 47 (S): H 8.830 8.830 8.420 0.410 RESID 48 (R): N 120.500 120.500 122.249 -1.749 RESID 48 (R): HA 3.750 3.750 3.838 -0.088 RESID 48 (R): C 175.700 175.700 177.259 -1.559 RESID 48 (R): CA 59.200 59.200 59.782 -0.582 RESID 48 (R): CB 29.800 29.800 29.970 -0.170 RESID 48 (R): H 8.980 8.980 8.756 0.224 RESID 49 (D): N 113.700 113.700 116.171 -2.471 RESID 49 (D): HA 4.740 4.740 4.417 0.323 RESID 49 (D): C 176.900 176.900 176.520 0.380 RESID 49 (D): CA 53.800 53.800 56.197 -2.397 RESID 49 (D): CB 41.200 41.200 40.210 0.990 RESID 49 (D): H 7.900 7.900 8.376 -0.476 RESID 50 (S): N 118.800 118.800 113.895 4.905 RESID 50 (S): HA 4.270 4.270 4.386 -0.116 RESID 50 (S): C 173.000 173.000 173.834 -0.834 RESID 50 (S): CA 61.400 61.400 57.956 3.444 RESID 50 (S): CB 63.100 63.100 64.086 -0.986 RESID 50 (S): H 7.900 7.900 7.288 0.612 RESID 51 (R): N 123.000 123.000 121.882 1.118 RESID 51 (R): HA 4.750 4.750 4.742 0.008 RESID 51 (R): C 178.000 178.000 176.315 1.685 RESID 51 (R): CA 55.300 55.300 54.686 0.614 RESID 51 (R): CB 30.200 30.200 31.874 -1.674 RESID 51 (R): H 9.090 9.090 8.577 0.513 RESID 52 (M): N 122.900 122.900 120.402 2.498 RESID 52 (M): HA 3.950 3.950 4.698 -0.748 RESID 52 (M): C 179.600 179.600 175.328 4.272 RESID 52 (M): CA 57.700 57.700 55.632 2.068 RESID 52 (M): CB 30.000 30.000 33.354 -3.354 RESID 52 (M): H 8.100 8.100 8.407 -0.307 RESID 53 (E): N 118.000 118.000 122.486 -4.486 RESID 53 (E): HA 4.300 4.300 4.161 0.139 RESID 53 (E): C 177.800 177.800 177.188 0.612 RESID 53 (E): CA 58.400 58.400 57.898 0.502 RESID 53 (E): CB 29.100 29.100 31.140 -2.040 RESID 53 (E): H 9.220 9.220 8.794 0.426 RESID 54 (D): N 118.800 118.800 119.534 -0.734 RESID 54 (D): HA 4.740 4.740 4.635 0.105 RESID 54 (D): C 176.500 176.500 178.175 -1.675 RESID 54 (D): CA 55.900 55.900 56.461 -0.561 RESID 54 (D): CB 40.600 40.600 41.062 -0.463 RESID 54 (D): H 7.340 7.340 8.544 -1.204 RESID 55 (L): N 120.100 120.100 119.436 0.664 RESID 55 (L): HA 4.450 4.450 4.194 0.256 RESID 55 (L): C 176.900 176.900 176.106 0.794 RESID 55 (L): CA 54.800 54.800 57.007 -2.207 RESID 55 (L): CB 42.400 42.400 42.718 -0.318 RESID 55 (L): H 7.540 7.540 8.145 -0.605 RESID 56 (A): N 118.800 118.800 116.544 2.256 RESID 56 (A): HA 4.200 4.200 4.513 -0.313 RESID 56 (A): C 176.600 176.600 175.105 1.495 RESID 56 (A): CA 51.800 51.800 51.993 -0.193 RESID 56 (A): CB 16.800 16.800 18.520 -1.720 RESID 56 (A): H 7.900 7.900 7.563 0.337 RESID 57 (F): N 118.200 118.200 120.953 -2.753 RESID 57 (F): HA 4.290 4.290 4.720 -0.430 RESID 57 (F): C 175.300 175.300 174.241 1.059 RESID 57 (F): CA 59.000 59.000 58.446 0.554 RESID 57 (F): CB 39.500 39.500 41.661 -2.161 RESID 57 (F): H 7.490 7.490 8.346 -0.856 RESID 58 (D): N 121.100 121.100 121.854 -0.754 RESID 58 (D): HA 4.700 4.700 4.762 -0.062 RESID 58 (D): CA 53.100 53.100 54.189 -1.089 RESID 58 (D): CB 42.200 42.200 42.604 -0.404 RESID 58 (D): H 7.430 7.430 8.191 -0.761 RESID 59 (S): HA 4.190 4.190 4.067 0.123 RESID 59 (S): C 176.300 176.300 176.346 -0.046 RESID 59 (S): CA 61.300 61.300 61.389 -0.090 RESID 59 (S): CB 63.000 63.000 63.167 -0.167 RESID 59 (S): H 7.940 7.940 8.746 -0.806 RESID 60 (L): N 124.400 124.400 123.559 0.841 RESID 60 (L): HA 4.280 4.280 4.180 0.100 RESID 60 (L): C 179.500 179.500 177.997 1.503 RESID 60 (L): CA 57.600 57.600 57.690 -0.090 RESID 60 (L): CB 41.100 41.100 41.962 -0.862 RESID 60 (L): H 8.080 8.080 7.808 0.272 RESID 61 (V): N 121.600 121.600 119.307 2.293 RESID 61 (V): HA 3.690 3.690 3.672 0.018 RESID 61 (V): CA 65.900 65.900 67.059 -1.159 RESID 61 (V): CB 32.100 32.100 31.489 0.611 RESID 61 (V): H 7.970 7.970 7.516 0.454 RESID 62 (V): N 119.400 119.400 119.676 -0.276 RESID 62 (V): HA 3.340 3.340 3.650 -0.310 RESID 62 (V): C 177.600 177.600 177.902 -0.302 RESID 62 (V): CA 67.400 67.400 66.493 0.907 RESID 62 (V): CB 31.400 31.400 31.227 0.173 RESID 62 (V): H 7.980 7.980 8.209 -0.229 RESID 63 (S): N 114.900 114.900 116.914 -2.014 RESID 63 (S): HA 4.260 4.260 4.157 0.103 RESID 63 (S): C 177.200 177.200 176.579 0.621 RESID 63 (S): CA 61.700 61.700 62.451 -0.751 RESID 63 (S): CB 62.600 62.600 63.199 -0.599 RESID 63 (S): H 7.930 7.930 8.044 -0.114 RESID 64 (E): N 123.000 123.000 122.033 0.967 RESID 64 (E): HA 4.250 4.250 4.122 0.128 RESID 64 (E): C 179.000 179.000 178.602 0.398 RESID 64 (E): CA 59.000 59.000 58.847 0.153 RESID 64 (E): CB 29.400 29.400 29.818 -0.418 RESID 64 (E): H 7.890 7.890 7.853 0.037 RESID 65 (L): N 120.300 120.300 121.498 -1.198 RESID 65 (L): HA 3.920 3.920 4.053 -0.134 RESID 65 (L): C 178.000 178.000 178.314 -0.314 RESID 65 (L): CA 57.900 57.900 58.141 -0.241 RESID 65 (L): CB 42.000 42.000 42.004 -0.004 RESID 65 (L): H 8.690 8.690 8.026 0.664 RESID 66 (S): N 113.100 113.100 115.044 -1.944 RESID 66 (S): HA 3.840 3.840 4.196 -0.356 RESID 66 (S): C 178.300 178.300 176.732 1.568 RESID 66 (S): CA 61.600 61.600 61.514 0.086 RESID 66 (S): CB 62.500 62.500 63.202 -0.702 RESID 66 (S): H 8.740 8.740 8.136 0.604 RESID 67 (L): N 121.000 121.000 123.800 -2.800 RESID 67 (L): HA 4.230 4.230 4.180 0.050 RESID 67 (L): C 179.300 179.300 178.451 0.849 RESID 67 (L): CA 58.400 58.400 57.198 1.202 RESID 67 (L): CB 41.900 41.900 41.330 0.570 RESID 67 (L): H 7.720 7.720 7.625 0.095 RESID 68 (K): N 119.000 119.000 119.310 -0.310 RESID 68 (K): HA 4.160 4.160 4.069 0.091 RESID 68 (K): C 179.700 179.700 179.249 0.451 RESID 68 (K): CA 58.800 58.800 59.190 -0.390 RESID 68 (K): CB 32.800 32.800 31.984 0.816 RESID 68 (K): H 8.330 8.330 8.049 0.281 RESID 69 (L): N 119.400 119.400 119.887 -0.487 RESID 69 (L): HA 4.260 4.260 4.102 0.158 RESID 69 (L): C 180.100 180.100 179.173 0.927 RESID 69 (L): CA 58.400 58.400 57.555 0.845 RESID 69 (L): CB 40.700 40.700 41.497 -0.797 RESID 69 (L): H 9.110 9.110 8.255 0.855 RESID 70 (R): N 121.300 121.300 119.195 2.105 RESID 70 (R): HA 4.100 4.100 4.047 0.053 RESID 70 (R): C 178.800 178.800 179.056 -0.256 RESID 70 (R): CA 59.900 59.900 58.990 0.910 RESID 70 (R): CB 30.300 30.300 29.625 0.675 RESID 70 (R): H 7.850 7.850 7.823 0.027 RESID 71 (K): N 118.500 118.500 119.167 -0.667 RESID 71 (K): HA 4.140 4.140 4.145 -0.005 RESID 71 (K): C 178.500 178.500 178.426 0.074 RESID 71 (K): CA 59.300 59.300 58.516 0.784 RESID 71 (K): CB 33.600 33.600 32.132 1.468 RESID 71 (K): H 8.480 8.480 7.436 1.044 RESID 72 (E): N 113.300 113.300 117.197 -3.897 RESID 72 (E): HA 4.360 4.360 4.013 0.347 RESID 72 (E): C 177.300 177.300 177.666 -0.366 RESID 72 (E): CA 57.000 57.000 58.298 -1.298 RESID 72 (E): CB 30.100 30.100 30.166 -0.066 RESID 72 (E): H 8.850 8.850 8.142 0.708 RESID 73 (F): N 112.100 112.100 115.327 -3.227 RESID 73 (F): HA 4.900 4.900 4.807 0.093 RESID 73 (F): C 175.700 175.700 175.805 -0.105 RESID 73 (F): CA 57.200 57.200 57.379 -0.179 RESID 73 (F): CB 41.200 41.200 40.353 0.847 RESID 73 (F): H 7.220 7.220 7.724 -0.504 RESID 74 (G): N 109.500 109.500 108.184 1.316 RESID 74 (G): C 174.100 174.100 174.526 -0.426 RESID 74 (G): CA 46.700 46.700 45.627 1.073 RESID 74 (G): H 7.570 7.570 8.050 -0.480 RESID 75 (V): N 121.600 121.600 121.375 0.225 RESID 75 (V): HA 4.060 4.060 3.950 0.110 RESID 75 (V): C 174.600 174.600 174.547 0.053 RESID 75 (V): CA 61.900 61.900 63.326 -1.426 RESID 75 (V): CB 32.700 32.700 31.943 0.757 RESID 75 (V): H 7.630 7.630 7.683 -0.053 RESID 76 (T): N 118.700 118.700 120.654 -1.954 RESID 76 (T): HA 4.590 4.590 4.429 0.161 RESID 76 (T): C 173.200 173.200 174.527 -1.327 RESID 76 (T): CA 59.800 59.800 61.458 -1.658 RESID 76 (T): CB 71.500 71.500 70.986 0.514 RESID 76 (T): H 8.280 8.280 7.839 0.441 RESID 77 (G): N 110.000 110.000 110.151 -0.151 RESID 77 (G): C 176.500 176.500 175.159 1.341 RESID 77 (G): CA 46.600 46.600 45.559 1.041 RESID 77 (G): H 8.450 8.450 8.533 -0.083 RESID 78 (V): N 111.400 111.400 117.029 -5.629 RESID 78 (V): HA 4.810 4.810 4.107 0.703 RESID 78 (V): C 176.300 176.300 175.268 1.032 RESID 78 (V): CA 59.800 59.800 62.391 -2.591 RESID 78 (V): CB 32.100 32.100 31.835 0.265 RESID 78 (V): H 8.490 8.490 7.737 0.753 RESID 79 (D): N 122.800 122.800 121.988 0.812 RESID 79 (D): HA 4.140 4.140 4.226 -0.086 RESID 79 (D): C 178.100 178.100 177.425 0.675 RESID 79 (D): CA 58.600 58.600 57.986 0.614 RESID 79 (D): CB 39.700 39.700 41.001 -1.301 RESID 79 (D): H 8.330 8.330 8.517 -0.187 RESID 80 (D): N 117.100 117.100 119.033 -1.933 RESID 80 (D): HA 4.410 4.410 4.329 0.081 RESID 80 (D): C 178.200 178.200 178.503 -0.303 RESID 80 (D): CA 56.600 56.600 57.778 -1.178 RESID 80 (D): CB 39.800 39.800 40.522 -0.722 RESID 80 (D): H 8.530 8.530 8.189 0.341 RESID 81 (E): N 119.300 119.300 119.435 -0.135 RESID 81 (E): HA 4.090 4.090 4.090 0.000 RESID 81 (E): C 180.100 180.100 178.623 1.477 RESID 81 (E): CA 58.900 58.900 58.885 0.015 RESID 81 (E): CB 30.000 30.000 29.444 0.556 RESID 81 (E): H 7.970 7.970 7.636 0.334 RESID 82 (L): N 119.100 119.100 118.079 1.021 RESID 82 (L): HA 3.920 3.920 4.116 -0.196 RESID 82 (L): C 178.200 178.200 178.984 -0.784 RESID 82 (L): CA 57.700 57.700 57.496 0.204 RESID 82 (L): CB 42.200 42.200 41.886 0.313 RESID 82 (L): H 8.200 8.200 8.137 0.063 RESID 83 (D): N 114.600 114.600 119.555 -4.955 RESID 83 (D): HA 4.470 4.470 4.339 0.131 RESID 83 (D): C 176.800 176.800 177.736 -0.936 RESID 83 (D): CA 56.200 56.200 56.407 -0.207 RESID 83 (D): CB 41.600 41.600 41.021 0.579 RESID 83 (D): H 7.450 7.450 7.692 -0.242 RESID 84 (L): N 115.900 115.900 118.645 -2.745 RESID 84 (L): HA 4.440 4.440 4.246 0.194 RESID 84 (L): C 177.800 177.800 177.085 0.715 RESID 84 (L): CA 54.200 54.200 55.514 -1.314 RESID 84 (L): CB 43.100 43.100 42.149 0.951 RESID 84 (L): H 7.140 7.140 7.438 -0.298 RESID 85 (L): N 119.300 119.300 118.500 0.800 RESID 85 (L): HA 4.150 4.150 4.149 0.001 RESID 85 (L): C 177.100 177.100 176.612 0.488 RESID 85 (L): CA 55.800 55.800 55.461 0.339 RESID 85 (L): CB 42.800 42.800 42.290 0.510 RESID 85 (L): H 7.130 7.130 7.092 0.038 RESID 86 (E): N 120.000 120.000 121.448 -1.448 RESID 86 (E): HA 4.550 4.550 4.682 -0.132 RESID 86 (E): C 179.100 179.100 175.720 3.380 RESID 86 (E): CA 57.800 57.800 55.976 1.824 RESID 86 (E): CB 32.200 32.200 33.164 -0.964 RESID 86 (E): H 9.470 9.470 9.111 0.359 RESID 87 (T): N 109.500 109.500 114.471 -4.971 RESID 87 (T): HA 5.300 5.300 4.896 0.404 RESID 87 (T): C 174.600 174.600 174.640 -0.040 RESID 87 (T): CA 59.000 59.000 61.258 -2.258 RESID 87 (T): CB 73.400 73.400 72.287 1.113 RESID 87 (T): H 7.730 7.730 7.986 -0.256 RESID 88 (V): N 121.700 121.700 122.779 -1.079 RESID 88 (V): HA 3.460 3.460 3.812 -0.352 RESID 88 (V): C 178.200 178.200 176.979 1.221 RESID 88 (V): CA 66.500 66.500 66.323 0.177 RESID 88 (V): CB 30.900 30.900 31.579 -0.679 RESID 88 (V): H 8.340 8.340 8.358 -0.018 RESID 89 (D): N 120.700 120.700 120.759 -0.059 RESID 89 (D): HA 4.360 4.360 4.176 0.184 RESID 89 (D): C 178.300 178.300 178.672 -0.372 RESID 89 (D): CA 58.200 58.200 58.347 -0.147 RESID 89 (D): CB 42.100 42.100 40.264 1.836 RESID 89 (D): H 8.540 8.540 7.930 0.610 RESID 90 (E): N 115.900 115.900 119.318 -3.418 RESID 90 (E): HA 3.970 3.970 4.091 -0.121 RESID 90 (E): C 179.900 179.900 179.061 0.839 RESID 90 (E): CA 59.400 59.400 58.755 0.645 RESID 90 (E): CB 30.700 30.700 29.405 1.295 RESID 90 (E): H 7.640 7.640 7.825 -0.185 RESID 91 (L): N 122.300 122.300 121.287 1.013 RESID 91 (L): HA 4.170 4.170 4.046 0.124 RESID 91 (L): C 177.600 177.600 178.321 -0.721 RESID 91 (L): CA 57.700 57.700 57.867 -0.167 RESID 91 (L): CB 40.500 40.500 41.622 -1.122 RESID 91 (L): H 7.670 7.670 7.550 0.120 RESID 92 (F): N 119.500 119.500 117.752 1.748 RESID 92 (F): HA 3.980 3.980 4.029 -0.049 RESID 92 (F): C 178.400 178.400 178.027 0.373 RESID 92 (F): CA 60.800 60.800 62.024 -1.224 RESID 92 (F): CB 37.600 37.600 38.344 -0.744 RESID 92 (F): H 8.320 8.320 8.400 -0.080 RESID 93 (Q): N 116.900 116.900 117.552 -0.652 RESID 93 (Q): HA 4.090 4.090 4.149 -0.059 RESID 93 (Q): C 178.400 178.400 178.628 -0.228 RESID 93 (Q): CA 59.000 59.000 57.701 1.299 RESID 93 (Q): CB 28.800 28.800 28.275 0.525 RESID 93 (Q): H 8.280 8.280 8.125 0.155 RESID 94 (L): N 122.100 122.100 122.628 -0.528 RESID 94 (L): HA 4.230 4.230 4.013 0.217 RESID 94 (L): C 178.800 178.800 178.288 0.512 RESID 94 (L): CA 58.600 58.600 57.700 0.899 RESID 94 (L): CB 42.300 42.300 41.808 0.492 RESID 94 (L): H 7.890 7.890 8.010 -0.120 RESID 95 (V): N 118.800 118.800 118.380 0.420 RESID 95 (V): HA 3.430 3.430 3.533 -0.103 RESID 95 (V): C 177.600 177.600 178.239 -0.639 RESID 95 (V): CA 67.200 67.200 66.804 0.396 RESID 95 (V): CB 31.100 31.100 30.634 0.466 RESID 95 (V): H 8.120 8.120 8.354 -0.234 RESID 96 (E): N 119.000 119.000 119.710 -0.710 RESID 96 (E): HA 4.000 4.000 3.870 0.130 RESID 96 (E): C 178.900 178.900 178.203 0.697 RESID 96 (E): CA 59.600 59.600 59.143 0.457 RESID 96 (E): CB 29.500 29.500 29.015 0.485 RESID 96 (E): H 8.330 8.330 7.695 0.635 RESID 97 (K): N 117.900 117.900 118.550 -0.650 RESID 97 (K): HA 4.090 4.090 3.937 0.153 RESID 97 (K): C 176.700 176.700 178.310 -1.610 RESID 97 (K): CA 58.900 58.900 58.989 -0.089 RESID 97 (K): CB 32.800 32.800 32.133 0.667 RESID 97 (K): H 7.970 7.970 7.627 0.343 RESID 98 (H): N 116.900 116.900 117.002 -0.102 RESID 98 (H): HA 4.450 4.450 4.447 0.003 RESID 98 (H): C 176.700 176.700 177.050 -0.350 RESID 98 (H): CA 58.800 58.800 58.875 -0.075 RESID 98 (H): CB 31.800 31.800 30.092 1.708 RESID 98 (H): H 7.830 7.830 7.766 0.064 RESID 99 (R): N 120.500 120.500 119.366 1.134 RESID 99 (R): HA 4.290 4.290 4.270 0.020 RESID 99 (R): C 176.700 176.700 176.976 -0.276 RESID 99 (R): CA 57.400 57.400 57.737 -0.337 RESID 99 (R): CB 30.100 30.100 30.852 -0.752 RESID 99 (R): H 8.250 8.250 7.806 0.444 RESID 100 (A): N 123.600 123.600 120.169 3.431 RESID 100 (A): HA 4.370 4.370 4.284 0.086 RESID 100 (A): C 178.000 178.000 176.807 1.193 RESID 100 (A): CA 52.900 52.900 52.446 0.454 RESID 100 (A): CB 19.100 19.100 19.181 -0.081 RESID 100 (A): H 8.140 8.140 8.063 0.077 RESID 101 (A): N 122.800 122.800 121.054 1.746 RESID 101 (A): HA 4.360 4.360 4.086 0.274 RESID 101 (A): C 178.400 178.400 178.362 0.038 RESID 101 (A): CA 52.800 52.800 52.492 0.308 RESID 101 (A): CB 19.200 19.200 17.868 1.332 RESID 101 (A): H 8.110 8.110 7.540 0.570 RESID 102 (G): N 108.300 108.300 105.948 2.352 RESID 102 (G): C 173.600 173.600 174.131 -0.531 RESID 102 (G): CA 45.400 45.400 45.044 0.356 RESID 102 (G): H 8.300 8.300 8.712 -0.412 N HA C CA CB H RESID 15 (E): ----- -0.023 ----- 0.824 -0.352 ----- RESID 16 (N): ----- ----- -0.366 ----- ----- ----- RESID 17 (L): ----- -0.247 1.431 0.934 -0.181 ----- RESID 18 (Y): ----- -0.267 0.577 1.909 0.664 ----- RESID 19 (F): ----- ----- ----- -0.870 ----- ----- RESID 20 (Q): ----- 0.140 ----- -1.001 0.403 ----- RESID 23 (M): ----- 0.028 ----- 0.617 ----- ----- RESID 24 (P): ----- -0.201 ----- 0.735 0.077 ----- RESID 27 (M): ----- -0.203 -0.065 1.567 -0.790 ----- RESID 28 (E): -0.471 -0.512 -0.986 0.709 -0.253 0.071 RESID 29 (D): -0.438 0.000 0.755 0.230 1.200 -0.139 RESID 30 (H): 1.642 0.272 1.218 0.258 1.345 0.163 RESID 31 (L): 0.274 -0.032 0.351 1.368 0.308 1.019 RESID 32 (L): -1.012 -0.181 0.632 1.056 0.104 0.155 RESID 33 (T): 1.102 0.541 -0.769 1.343 -0.640 0.393 RESID 34 (V): -0.200 0.143 0.977 -0.145 0.013 0.793 RESID 35 (L): 0.728 -0.068 0.363 0.117 0.780 0.656 RESID 36 (S): 2.816 -0.001 0.384 -0.732 0.279 0.657 RESID 37 (V): -1.955 -0.132 1.629 0.895 0.674 0.715 RESID 38 (A): -1.245 -0.185 -0.544 0.169 -0.967 0.566 RESID 39 (S): -3.011 -0.137 -0.078 0.193 1.032 -0.060 RESID 40 (G): 2.031 ----- -0.410 1.254 ----- 0.393 RESID 41 (V): 5.997 -0.255 ----- 0.588 1.714 0.749 RESID 42 (P): ----- -0.166 -0.203 0.104 0.205 ----- RESID 43 (K): 3.520 -0.305 -0.742 0.704 0.490 -0.095 RESID 44 (E): -3.038 -0.002 0.256 0.617 -0.539 0.530 RESID 45 (E): 0.379 -0.019 -0.156 -0.197 -0.530 0.382 RESID 46 (I): 0.758 -0.048 -0.310 0.833 -0.813 0.174 RESID 47 (S): 3.673 0.129 0.078 -0.660 -0.306 0.410 RESID 48 (R): -1.749 -0.088 -1.559 -0.582 -0.170 0.224 RESID 49 (D): -2.471 0.323 0.380 -2.397 0.990 -0.476 RESID 50 (S): 4.905 -0.116 -0.834 3.444 -0.986 0.612 RESID 51 (R): 1.118 0.008 1.685 0.614 -1.674 0.513 RESID 52 (M): 2.498 -0.748 4.272 2.068 -3.354 -0.307 RESID 53 (E): -4.486 0.139 0.612 0.502 -2.040 0.426 RESID 54 (D): -0.734 0.105 -1.675 -0.561 -0.463 -1.204 RESID 55 (L): 0.664 0.256 0.794 -2.207 -0.318 -0.605 RESID 56 (A): 2.256 -0.313 1.495 -0.193 -1.720 0.337 RESID 57 (F): -2.753 -0.430 1.059 0.554 -2.161 -0.856 RESID 58 (D): -0.754 -0.062 ----- -1.089 -0.404 -0.761 RESID 59 (S): ----- 0.123 -0.046 -0.090 -0.167 -0.806 RESID 60 (L): 0.841 0.100 1.503 -0.090 -0.862 0.272 RESID 61 (V): 2.293 0.018 ----- -1.159 0.611 0.454 RESID 62 (V): -0.276 -0.310 -0.302 0.907 0.173 -0.229 RESID 63 (S): -2.014 0.103 0.621 -0.751 -0.599 -0.114 RESID 64 (E): 0.967 0.128 0.398 0.153 -0.418 0.037 RESID 65 (L): -1.198 -0.134 -0.314 -0.241 -0.004 0.664 RESID 66 (S): -1.944 -0.356 1.568 0.086 -0.702 0.604 RESID 67 (L): -2.800 0.050 0.849 1.202 0.570 0.095 RESID 68 (K): -0.310 0.091 0.451 -0.390 0.816 0.281 RESID 69 (L): -0.487 0.158 0.927 0.845 -0.797 0.855 RESID 70 (R): 2.105 0.053 -0.256 0.910 0.675 0.027 RESID 71 (K): -0.667 -0.005 0.074 0.784 1.468 1.044 RESID 72 (E): -3.897 0.347 -0.366 -1.298 -0.066 0.708 RESID 73 (F): -3.227 0.093 -0.105 -0.179 0.847 -0.504 RESID 74 (G): 1.316 ----- -0.426 1.073 ----- -0.480 RESID 75 (V): 0.225 0.110 0.053 -1.426 0.757 -0.053 RESID 76 (T): -1.954 0.161 -1.327 -1.658 0.514 0.441 RESID 77 (G): -0.151 ----- 1.341 1.041 ----- -0.083 RESID 78 (V): -5.629 0.703 1.032 -2.591 0.265 0.753 RESID 79 (D): 0.812 -0.086 0.675 0.614 -1.301 -0.187 RESID 80 (D): -1.933 0.081 -0.303 -1.178 -0.722 0.341 RESID 81 (E): -0.135 0.000 1.477 0.015 0.556 0.334 RESID 82 (L): 1.021 -0.196 -0.784 0.204 0.313 0.063 RESID 83 (D): -4.955 0.131 -0.936 -0.207 0.579 -0.242 RESID 84 (L): -2.745 0.194 0.715 -1.314 0.951 -0.298 RESID 85 (L): 0.800 0.001 0.488 0.339 0.510 0.038 RESID 86 (E): -1.448 -0.132 3.380 1.824 -0.964 0.359 RESID 87 (T): -4.971 0.404 -0.040 -2.258 1.113 -0.256 RESID 88 (V): -1.079 -0.352 1.221 0.177 -0.679 -0.018 RESID 89 (D): -0.059 0.184 -0.372 -0.147 1.836 0.610 RESID 90 (E): -3.418 -0.121 0.839 0.645 1.295 -0.185 RESID 91 (L): 1.013 0.124 -0.721 -0.167 -1.122 0.120 RESID 92 (F): 1.748 -0.049 0.373 -1.224 -0.744 -0.080 RESID 93 (Q): -0.652 -0.059 -0.228 1.299 0.525 0.155 RESID 94 (L): -0.528 0.217 0.512 0.899 0.492 -0.120 RESID 95 (V): 0.420 -0.103 -0.639 0.396 0.466 -0.234 RESID 96 (E): -0.710 0.130 0.697 0.457 0.485 0.635 RESID 97 (K): -0.650 0.153 -1.610 -0.089 0.667 0.343 RESID 98 (H): -0.102 0.003 -0.350 -0.075 1.708 0.064 RESID 99 (R): 1.134 0.020 -0.276 -0.337 -0.752 0.444 RESID 100 (A): 3.431 0.086 1.193 0.454 -0.081 0.077 RESID 101 (A): 1.746 0.274 0.038 0.308 1.332 0.570 RESID 102 (G): 2.352 ----- -0.531 0.356 ----- -0.412 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 73 Average Difference: 0.215 +/- 2.278 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 87 Average Difference: -0.029 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 76 Average Difference: -0.273 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 84 Average Difference: -0.145 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 78 Average Difference: -0.025 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 74 Average Difference: -0.156 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.122 0.228 RESID 14 (R): CA 56.300 56.300 56.398 -0.098 RESID 14 (R): CB 30.700 30.700 29.061 1.639 RESID 15 (E): HA 4.240 4.240 4.269 -0.029 RESID 15 (E): CA 57.100 57.100 56.306 0.794 RESID 15 (E): CB 29.900 29.900 29.839 0.061 RESID 16 (N): C 175.100 175.100 174.635 0.465 RESID 17 (L): HA 4.240 4.240 3.853 0.387 RESID 17 (L): C 177.000 177.000 174.497 2.503 RESID 17 (L): CA 55.500 55.500 54.989 0.511 RESID 17 (L): CB 42.200 42.200 42.351 -0.151 RESID 18 (Y): HA 4.550 4.550 4.509 0.041 RESID 18 (Y): C 175.600 175.600 176.246 -0.646 RESID 18 (Y): CA 57.800 57.800 57.256 0.544 RESID 18 (Y): CB 38.600 38.600 38.648 -0.048 RESID 19 (F): CA 57.800 57.800 58.634 -0.834 RESID 20 (Q): HA 4.260 4.260 4.320 -0.060 RESID 20 (Q): CA 56.000 56.000 54.367 1.633 RESID 20 (Q): CB 29.200 29.200 30.569 -1.369 RESID 23 (M): HA 4.740 4.740 4.897 -0.157 RESID 23 (M): CA 53.200 53.200 53.061 0.139 RESID 24 (P): HA 4.440 4.440 4.423 0.017 RESID 24 (P): CA 63.300 63.300 62.656 0.644 RESID 24 (P): CB 32.200 32.200 29.105 3.095 RESID 27 (M): HA 4.350 4.350 4.456 -0.106 RESID 27 (M): C 177.700 177.700 177.959 -0.259 RESID 27 (M): CA 58.900 58.900 58.877 0.023 RESID 27 (M): CB 32.800 32.800 32.773 0.028 RESID 28 (E): N 119.500 119.500 118.217 1.283 RESID 28 (E): HA 3.810 3.810 4.300 -0.490 RESID 28 (E): C 178.000 178.000 178.530 -0.530 RESID 28 (E): CA 60.200 60.200 59.812 0.388 RESID 28 (E): CB 29.400 29.400 29.232 0.168 RESID 28 (E): H 8.360 8.360 8.262 0.098 RESID 29 (D): N 117.800 117.800 118.911 -1.111 RESID 29 (D): HA 4.480 4.480 4.484 -0.004 RESID 29 (D): C 179.100 179.100 178.705 0.395 RESID 29 (D): CA 57.900 57.900 57.381 0.519 RESID 29 (D): CB 42.200 42.200 40.961 1.239 RESID 29 (D): H 8.260 8.260 8.393 -0.133 RESID 30 (H): N 120.400 120.400 118.618 1.782 RESID 30 (H): HA 4.620 4.620 4.354 0.266 RESID 30 (H): C 178.200 178.200 177.693 0.507 RESID 30 (H): CA 58.600 58.600 59.877 -1.277 RESID 30 (H): CB 31.600 31.600 30.384 1.216 RESID 30 (H): H 8.360 8.360 8.441 -0.081 RESID 31 (L): N 120.500 120.500 121.718 -1.218 RESID 31 (L): HA 4.050 4.050 4.401 -0.351 RESID 31 (L): C 178.700 178.700 178.623 0.077 RESID 31 (L): CA 58.100 58.100 57.818 0.282 RESID 31 (L): CB 41.300 41.300 41.674 -0.374 RESID 31 (L): H 8.770 8.770 8.366 0.404 RESID 32 (L): N 118.700 118.700 118.984 -0.284 RESID 32 (L): HA 4.080 4.080 4.062 0.018 RESID 32 (L): C 179.300 179.300 179.206 0.094 RESID 32 (L): CA 58.600 58.600 58.279 0.321 RESID 32 (L): CB 41.800 41.800 41.352 0.448 RESID 32 (L): H 8.640 8.640 8.140 0.500 RESID 33 (T): N 117.500 117.500 116.559 0.941 RESID 33 (T): HA 4.690 4.690 4.102 0.588 RESID 33 (T): C 176.000 176.000 177.007 -1.007 RESID 33 (T): CA 68.500 68.500 66.432 2.068 RESID 33 (T): CB 68.000 68.000 68.508 -0.508 RESID 33 (T): H 8.310 8.310 7.618 0.692 RESID 34 (V): N 121.300 121.300 122.255 -0.955 RESID 34 (V): HA 3.710 3.710 3.589 0.121 RESID 34 (V): C 178.600 178.600 177.753 0.847 RESID 34 (V): CA 66.500 66.500 66.815 -0.315 RESID 34 (V): CB 31.500 31.500 31.641 -0.141 RESID 34 (V): H 8.300 8.300 8.124 0.176 RESID 35 (L): N 119.200 119.200 118.302 0.898 RESID 35 (L): HA 4.040 4.040 4.000 0.040 RESID 35 (L): C 179.700 179.700 178.925 0.775 RESID 35 (L): CA 57.900 57.900 57.984 -0.084 RESID 35 (L): CB 42.600 42.600 41.518 1.082 RESID 35 (L): H 8.510 8.510 7.936 0.574 RESID 36 (S): N 118.100 118.100 115.686 2.414 RESID 36 (S): HA 4.450 4.450 4.529 -0.079 RESID 36 (S): C 177.400 177.400 176.775 0.625 RESID 36 (S): CA 60.600 60.600 61.141 -0.541 RESID 36 (S): CB 63.600 63.600 62.921 0.679 RESID 36 (S): H 8.590 8.590 8.037 0.553 RESID 37 (V): N 121.100 121.100 120.957 0.143 RESID 37 (V): HA 3.740 3.740 3.929 -0.189 RESID 37 (V): C 179.000 179.000 177.152 1.848 RESID 37 (V): CA 65.900 65.900 64.318 1.582 RESID 37 (V): CB 31.800 31.800 31.101 0.699 RESID 37 (V): H 8.650 8.650 7.852 0.798 RESID 38 (A): N 119.400 119.400 122.094 -2.694 RESID 38 (A): HA 4.240 4.240 4.087 0.153 RESID 38 (A): C 178.100 178.100 178.935 -0.835 RESID 38 (A): CA 54.600 54.600 54.736 -0.136 RESID 38 (A): CB 18.500 18.500 19.256 -0.756 RESID 38 (A): H 8.220 8.220 7.618 0.602 RESID 39 (S): N 108.300 108.300 112.029 -3.729 RESID 39 (S): HA 4.450 4.450 4.327 0.123 RESID 39 (S): C 175.900 175.900 175.947 -0.047 RESID 39 (S): CA 59.700 59.700 60.366 -0.666 RESID 39 (S): CB 66.600 66.600 64.878 1.722 RESID 39 (S): H 8.070 8.070 8.109 -0.039 RESID 40 (G): N 112.800 112.800 110.764 2.036 RESID 40 (G): C 173.900 173.900 173.837 0.063 RESID 40 (G): CA 45.900 45.900 45.044 0.856 RESID 40 (G): H 8.290 8.290 7.889 0.401 RESID 41 (V): N 125.300 125.300 119.687 5.613 RESID 41 (V): HA 4.360 4.360 4.474 -0.114 RESID 41 (V): CA 60.100 60.100 59.715 0.385 RESID 41 (V): CB 33.600 33.600 31.815 1.785 RESID 41 (V): H 8.060 8.060 7.756 0.304 RESID 42 (P): HA 4.260 4.260 4.518 -0.258 RESID 42 (P): C 177.200 177.200 176.948 0.252 RESID 42 (P): CA 63.300 63.300 62.437 0.863 RESID 42 (P): CB 32.700 32.700 32.746 -0.046 RESID 43 (K): N 125.300 125.300 119.853 5.447 RESID 43 (K): HA 3.740 3.740 4.048 -0.308 RESID 43 (K): C 178.200 178.200 177.698 0.502 RESID 43 (K): CA 60.500 60.500 58.783 1.717 RESID 43 (K): CB 32.900 32.900 32.165 0.735 RESID 43 (K): H 8.530 8.530 8.551 -0.021 RESID 44 (E): N 114.600 114.600 119.639 -5.039 RESID 44 (E): HA 4.220 4.220 4.054 0.166 RESID 44 (E): C 177.300 177.300 177.452 -0.152 RESID 44 (E): CA 58.600 58.600 58.447 0.153 RESID 44 (E): CB 28.600 28.600 29.453 -0.853 RESID 44 (E): H 9.250 9.250 8.538 0.712 RESID 45 (E): N 117.600 117.600 116.487 1.113 RESID 45 (E): HA 4.370 4.370 4.245 0.125 RESID 45 (E): C 175.700 175.700 176.400 -0.700 RESID 45 (E): CA 55.900 55.900 56.753 -0.853 RESID 45 (E): CB 29.800 29.800 30.333 -0.533 RESID 45 (E): H 8.030 8.030 7.803 0.227 RESID 46 (I): N 121.600 121.600 118.925 2.675 RESID 46 (I): HA 4.160 4.160 4.051 0.109 RESID 46 (I): C 174.100 174.100 175.535 -1.435 RESID 46 (I): CA 61.700 61.700 61.520 0.180 RESID 46 (I): CB 39.100 39.100 39.037 0.063 RESID 46 (I): H 7.690 7.690 7.065 0.625 RESID 47 (S): N 121.200 121.200 119.980 1.220 RESID 47 (S): HA 4.880 4.880 4.765 0.115 RESID 47 (S): C 175.500 175.500 175.081 0.419 RESID 47 (S): CA 56.200 56.200 56.318 -0.118 RESID 47 (S): CB 66.600 66.600 64.740 1.860 RESID 47 (S): H 8.830 8.830 8.286 0.544 RESID 48 (R): N 120.500 120.500 120.214 0.286 RESID 48 (R): HA 3.750 3.750 4.291 -0.541 RESID 48 (R): C 175.700 175.700 177.208 -1.508 RESID 48 (R): CA 59.200 59.200 58.728 0.471 RESID 48 (R): CB 29.800 29.800 30.221 -0.421 RESID 48 (R): H 8.980 8.980 8.710 0.270 RESID 49 (D): N 113.700 113.700 119.263 -5.563 RESID 49 (D): HA 4.740 4.740 4.494 0.246 RESID 49 (D): C 176.900 176.900 176.278 0.622 RESID 49 (D): CA 53.800 53.800 56.124 -2.324 RESID 49 (D): CB 41.200 41.200 40.697 0.503 RESID 49 (D): H 7.900 7.900 7.757 0.143 RESID 50 (S): N 118.800 118.800 116.842 1.958 RESID 50 (S): HA 4.270 4.270 4.229 0.041 RESID 50 (S): C 173.000 173.000 174.256 -1.256 RESID 50 (S): CA 61.400 61.400 59.521 1.879 RESID 50 (S): CB 63.100 63.100 62.597 0.503 RESID 50 (S): H 7.900 7.900 7.428 0.472 RESID 51 (R): N 123.000 123.000 124.864 -1.864 RESID 51 (R): HA 4.750 4.750 4.454 0.296 RESID 51 (R): C 178.000 178.000 176.585 1.415 RESID 51 (R): CA 55.300 55.300 55.465 -0.166 RESID 51 (R): CB 30.200 30.200 31.388 -1.188 RESID 51 (R): H 9.090 9.090 8.085 1.005 RESID 52 (M): N 122.900 122.900 121.681 1.219 RESID 52 (M): HA 3.950 3.950 4.390 -0.440 RESID 52 (M): C 179.600 179.600 176.421 3.179 RESID 52 (M): CA 57.700 57.700 54.217 3.483 RESID 52 (M): CB 30.000 30.000 29.720 0.281 RESID 52 (M): H 8.100 8.100 8.066 0.034 RESID 53 (E): N 118.000 118.000 121.532 -3.532 RESID 53 (E): HA 4.300 4.300 3.769 0.531 RESID 53 (E): C 177.800 177.800 176.137 1.663 RESID 53 (E): CA 58.400 58.400 56.878 1.522 RESID 53 (E): CB 29.100 29.100 30.526 -1.425 RESID 53 (E): H 9.220 9.220 8.143 1.077 RESID 54 (D): N 118.800 118.800 117.657 1.143 RESID 54 (D): HA 4.740 4.740 4.843 -0.103 RESID 54 (D): C 176.500 176.500 175.318 1.182 RESID 54 (D): CA 55.900 55.900 55.217 0.684 RESID 54 (D): CB 40.600 40.600 41.971 -1.371 RESID 54 (D): H 7.340 7.340 8.355 -1.015 RESID 55 (L): N 120.100 120.100 122.506 -2.406 RESID 55 (L): HA 4.450 4.450 4.222 0.228 RESID 55 (L): C 176.900 176.900 177.264 -0.364 RESID 55 (L): CA 54.800 54.800 55.944 -1.144 RESID 55 (L): CB 42.400 42.400 41.538 0.862 RESID 55 (L): H 7.540 7.540 8.266 -0.726 RESID 56 (A): N 118.800 118.800 122.686 -3.886 RESID 56 (A): HA 4.200 4.200 3.938 0.262 RESID 56 (A): C 176.600 176.600 176.210 0.390 RESID 56 (A): CA 51.800 51.800 53.642 -1.842 RESID 56 (A): CB 16.800 16.800 17.523 -0.723 RESID 56 (A): H 7.900 7.900 8.814 -0.914 RESID 57 (F): N 118.200 118.200 117.124 1.076 RESID 57 (F): HA 4.290 4.290 4.762 -0.472 RESID 57 (F): C 175.300 175.300 174.513 0.787 RESID 57 (F): CA 59.000 59.000 57.358 1.642 RESID 57 (F): CB 39.500 39.500 40.026 -0.526 RESID 57 (F): H 7.490 7.490 7.633 -0.143 RESID 58 (D): N 121.100 121.100 119.346 1.754 RESID 58 (D): HA 4.700 4.700 4.774 -0.074 RESID 58 (D): CA 53.100 53.100 52.878 0.222 RESID 58 (D): CB 42.200 42.200 43.458 -1.258 RESID 58 (D): H 7.430 7.430 7.446 -0.016 RESID 59 (S): HA 4.190 4.190 4.176 0.014 RESID 59 (S): C 176.300 176.300 176.247 0.053 RESID 59 (S): CA 61.300 61.300 61.559 -0.259 RESID 59 (S): CB 63.000 63.000 63.105 -0.105 RESID 59 (S): H 7.940 7.940 8.713 -0.773 RESID 60 (L): N 124.400 124.400 122.212 2.188 RESID 60 (L): HA 4.280 4.280 4.210 0.070 RESID 60 (L): C 179.500 179.500 178.082 1.418 RESID 60 (L): CA 57.600 57.600 57.731 -0.131 RESID 60 (L): CB 41.100 41.100 42.014 -0.914 RESID 60 (L): H 8.080 8.080 8.053 0.027 RESID 61 (V): N 121.600 121.600 118.430 3.170 RESID 61 (V): HA 3.690 3.690 3.780 -0.090 RESID 61 (V): CA 65.900 65.900 66.295 -0.395 RESID 61 (V): CB 32.100 32.100 31.663 0.437 RESID 61 (V): H 7.970 7.970 7.496 0.474 RESID 62 (V): N 119.400 119.400 120.890 -1.490 RESID 62 (V): HA 3.340 3.340 3.618 -0.278 RESID 62 (V): C 177.600 177.600 177.732 -0.132 RESID 62 (V): CA 67.400 67.400 67.156 0.244 RESID 62 (V): CB 31.400 31.400 31.329 0.070 RESID 62 (V): H 7.980 7.980 8.469 -0.489 RESID 63 (S): N 114.900 114.900 116.212 -1.312 RESID 63 (S): HA 4.260 4.260 4.181 0.079 RESID 63 (S): C 177.200 177.200 176.548 0.652 RESID 63 (S): CA 61.700 61.700 61.405 0.295 RESID 63 (S): CB 62.600 62.600 62.858 -0.258 RESID 63 (S): H 7.930 7.930 7.907 0.023 RESID 64 (E): N 123.000 123.000 121.606 1.394 RESID 64 (E): HA 4.250 4.250 4.131 0.119 RESID 64 (E): C 179.000 179.000 178.953 0.047 RESID 64 (E): CA 59.000 59.000 58.914 0.086 RESID 64 (E): CB 29.400 29.400 29.404 -0.004 RESID 64 (E): H 7.890 7.890 7.909 -0.019 RESID 65 (L): N 120.300 120.300 121.098 -0.798 RESID 65 (L): HA 3.920 3.920 4.110 -0.190 RESID 65 (L): C 178.000 178.000 178.372 -0.372 RESID 65 (L): CA 57.900 57.900 58.033 -0.133 RESID 65 (L): CB 42.000 42.000 41.892 0.108 RESID 65 (L): H 8.690 8.690 7.781 0.909 RESID 66 (S): N 113.100 113.100 114.886 -1.786 RESID 66 (S): HA 3.840 3.840 4.192 -0.352 RESID 66 (S): C 178.300 178.300 176.937 1.363 RESID 66 (S): CA 61.600 61.600 61.659 -0.059 RESID 66 (S): CB 62.500 62.500 63.108 -0.608 RESID 66 (S): H 8.740 8.740 8.006 0.734 RESID 67 (L): N 121.000 121.000 121.154 -0.154 RESID 67 (L): HA 4.230 4.230 4.082 0.148 RESID 67 (L): C 179.300 179.300 178.824 0.476 RESID 67 (L): CA 58.400 58.400 57.567 0.833 RESID 67 (L): CB 41.900 41.900 41.785 0.115 RESID 67 (L): H 7.720 7.720 7.985 -0.265 RESID 68 (K): N 119.000 119.000 119.894 -0.894 RESID 68 (K): HA 4.160 4.160 4.089 0.071 RESID 68 (K): C 179.700 179.700 178.847 0.853 RESID 68 (K): CA 58.800 58.800 58.702 0.098 RESID 68 (K): CB 32.800 32.800 32.076 0.724 RESID 68 (K): H 8.330 8.330 7.622 0.708 RESID 69 (L): N 119.400 119.400 119.396 0.004 RESID 69 (L): HA 4.260 4.260 4.245 0.015 RESID 69 (L): C 180.100 180.100 179.364 0.736 RESID 69 (L): CA 58.400 58.400 57.967 0.433 RESID 69 (L): CB 40.700 40.700 41.751 -1.051 RESID 69 (L): H 9.110 9.110 8.338 0.772 RESID 70 (R): N 121.300 121.300 118.989 2.311 RESID 70 (R): HA 4.100 4.100 4.234 -0.134 RESID 70 (R): C 178.800 178.800 178.255 0.545 RESID 70 (R): CA 59.900 59.900 59.533 0.367 RESID 70 (R): CB 30.300 30.300 30.129 0.171 RESID 70 (R): H 7.850 7.850 8.087 -0.237 RESID 71 (K): N 118.500 118.500 118.577 -0.077 RESID 71 (K): HA 4.140 4.140 4.199 -0.059 RESID 71 (K): C 178.500 178.500 178.421 0.079 RESID 71 (K): CA 59.300 59.300 58.494 0.806 RESID 71 (K): CB 33.600 33.600 32.586 1.014 RESID 71 (K): H 8.480 8.480 7.398 1.082 RESID 72 (E): N 113.300 113.300 118.530 -5.230 RESID 72 (E): HA 4.360 4.360 3.952 0.408 RESID 72 (E): C 177.300 177.300 177.972 -0.672 RESID 72 (E): CA 57.000 57.000 58.695 -1.695 RESID 72 (E): CB 30.100 30.100 29.718 0.382 RESID 72 (E): H 8.850 8.850 7.891 0.959 RESID 73 (F): N 112.100 112.100 115.224 -3.124 RESID 73 (F): HA 4.900 4.900 4.717 0.183 RESID 73 (F): C 175.700 175.700 175.835 -0.135 RESID 73 (F): CA 57.200 57.200 58.454 -1.254 RESID 73 (F): CB 41.200 41.200 40.433 0.767 RESID 73 (F): H 7.220 7.220 7.764 -0.544 RESID 74 (G): N 109.500 109.500 107.178 2.322 RESID 74 (G): C 174.100 174.100 174.381 -0.281 RESID 74 (G): CA 46.700 46.700 45.339 1.361 RESID 74 (G): H 7.570 7.570 8.221 -0.651 RESID 75 (V): N 121.600 121.600 122.330 -0.730 RESID 75 (V): HA 4.060 4.060 4.232 -0.172 RESID 75 (V): C 174.600 174.600 174.955 -0.355 RESID 75 (V): CA 61.900 61.900 63.102 -1.202 RESID 75 (V): CB 32.700 32.700 31.908 0.792 RESID 75 (V): H 7.630 7.630 7.812 -0.182 RESID 76 (T): N 118.700 118.700 119.611 -0.911 RESID 76 (T): HA 4.590 4.590 4.768 -0.178 RESID 76 (T): C 173.200 173.200 174.139 -0.939 RESID 76 (T): CA 59.800 59.800 59.650 0.150 RESID 76 (T): CB 71.500 71.500 70.636 0.864 RESID 76 (T): H 8.280 8.280 8.125 0.155 RESID 77 (G): N 110.000 110.000 111.960 -1.960 RESID 77 (G): C 176.500 176.500 174.783 1.717 RESID 77 (G): CA 46.600 46.600 46.567 0.033 RESID 77 (G): H 8.450 8.450 8.630 -0.180 RESID 78 (V): N 111.400 111.400 115.228 -3.828 RESID 78 (V): HA 4.810 4.810 4.258 0.552 RESID 78 (V): C 176.300 176.300 175.980 0.320 RESID 78 (V): CA 59.800 59.800 60.784 -0.984 RESID 78 (V): CB 32.100 32.100 31.628 0.472 RESID 78 (V): H 8.490 8.490 7.922 0.568 RESID 79 (D): N 122.800 122.800 122.936 -0.136 RESID 79 (D): HA 4.140 4.140 4.209 -0.069 RESID 79 (D): C 178.100 178.100 177.833 0.267 RESID 79 (D): CA 58.600 58.600 58.821 -0.221 RESID 79 (D): CB 39.700 39.700 40.276 -0.576 RESID 79 (D): H 8.330 8.330 8.416 -0.086 RESID 80 (D): N 117.100 117.100 118.329 -1.229 RESID 80 (D): HA 4.410 4.410 4.458 -0.048 RESID 80 (D): C 178.200 178.200 178.324 -0.124 RESID 80 (D): CA 56.600 56.600 57.066 -0.466 RESID 80 (D): CB 39.800 39.800 41.048 -1.248 RESID 80 (D): H 8.530 8.530 8.678 -0.148 RESID 81 (E): N 119.300 119.300 119.047 0.253 RESID 81 (E): HA 4.090 4.090 4.136 -0.046 RESID 81 (E): C 180.100 180.100 178.774 1.326 RESID 81 (E): CA 58.900 58.900 58.585 0.315 RESID 81 (E): CB 30.000 30.000 29.439 0.561 RESID 81 (E): H 7.970 7.970 7.555 0.415 RESID 82 (L): N 119.100 119.100 118.708 0.392 RESID 82 (L): HA 3.920 3.920 4.026 -0.106 RESID 82 (L): C 178.200 178.200 177.891 0.309 RESID 82 (L): CA 57.700 57.700 57.234 0.466 RESID 82 (L): CB 42.200 42.200 41.919 0.281 RESID 82 (L): H 8.200 8.200 7.786 0.414 RESID 83 (D): N 114.600 114.600 116.723 -2.123 RESID 83 (D): HA 4.470 4.470 4.434 0.036 RESID 83 (D): C 176.800 176.800 177.478 -0.678 RESID 83 (D): CA 56.200 56.200 56.386 -0.186 RESID 83 (D): CB 41.600 41.600 41.083 0.517 RESID 83 (D): H 7.450 7.450 7.589 -0.139 RESID 84 (L): N 115.900 115.900 118.382 -2.482 RESID 84 (L): HA 4.440 4.440 4.204 0.236 RESID 84 (L): C 177.800 177.800 177.454 0.346 RESID 84 (L): CA 54.200 54.200 55.583 -1.383 RESID 84 (L): CB 43.100 43.100 42.209 0.891 RESID 84 (L): H 7.140 7.140 7.429 -0.289 RESID 85 (L): N 119.300 119.300 118.862 0.438 RESID 85 (L): HA 4.150 4.150 4.145 0.005 RESID 85 (L): C 177.100 177.100 176.479 0.621 RESID 85 (L): CA 55.800 55.800 55.815 -0.015 RESID 85 (L): CB 42.800 42.800 41.899 0.901 RESID 85 (L): H 7.130 7.130 7.326 -0.196 RESID 86 (E): N 120.000 120.000 121.382 -1.382 RESID 86 (E): HA 4.550 4.550 4.373 0.177 RESID 86 (E): C 179.100 179.100 175.192 3.908 RESID 86 (E): CA 57.800 57.800 55.970 1.830 RESID 86 (E): CB 32.200 32.200 30.968 1.232 RESID 86 (E): H 9.470 9.470 8.663 0.807 RESID 87 (T): N 109.500 109.500 109.656 -0.156 RESID 87 (T): HA 5.300 5.300 4.575 0.725 RESID 87 (T): C 174.600 174.600 174.045 0.555 RESID 87 (T): CA 59.000 59.000 60.840 -1.840 RESID 87 (T): CB 73.400 73.400 72.150 1.250 RESID 87 (T): H 7.730 7.730 7.368 0.362 RESID 88 (V): N 121.700 121.700 122.484 -0.784 RESID 88 (V): HA 3.460 3.460 3.696 -0.236 RESID 88 (V): C 178.200 178.200 177.112 1.088 RESID 88 (V): CA 66.500 66.500 66.521 -0.021 RESID 88 (V): CB 30.900 30.900 31.806 -0.906 RESID 88 (V): H 8.340 8.340 8.086 0.254 RESID 89 (D): N 120.700 120.700 119.590 1.110 RESID 89 (D): HA 4.360 4.360 4.636 -0.276 RESID 89 (D): C 178.300 178.300 178.152 0.148 RESID 89 (D): CA 58.200 58.200 57.876 0.324 RESID 89 (D): CB 42.100 42.100 40.845 1.255 RESID 89 (D): H 8.540 8.540 8.425 0.115 RESID 90 (E): N 115.900 115.900 119.121 -3.221 RESID 90 (E): HA 3.970 3.970 4.195 -0.225 RESID 90 (E): C 179.900 179.900 178.906 0.994 RESID 90 (E): CA 59.400 59.400 58.849 0.551 RESID 90 (E): CB 30.700 30.700 29.380 1.320 RESID 90 (E): H 7.640 7.640 7.747 -0.107 RESID 91 (L): N 122.300 122.300 121.888 0.412 RESID 91 (L): HA 4.170 4.170 3.999 0.171 RESID 91 (L): C 177.600 177.600 178.107 -0.507 RESID 91 (L): CA 57.700 57.700 57.785 -0.085 RESID 91 (L): CB 40.500 40.500 41.529 -1.029 RESID 91 (L): H 7.670 7.670 7.479 0.191 RESID 92 (F): N 119.500 119.500 118.697 0.803 RESID 92 (F): HA 3.980 3.980 3.968 0.012 RESID 92 (F): C 178.400 178.400 178.049 0.351 RESID 92 (F): CA 60.800 60.800 62.601 -1.801 RESID 92 (F): CB 37.600 37.600 38.513 -0.913 RESID 92 (F): H 8.320 8.320 8.071 0.249 RESID 93 (Q): N 116.900 116.900 118.370 -1.470 RESID 93 (Q): HA 4.090 4.090 4.023 0.067 RESID 93 (Q): C 178.400 178.400 178.441 -0.041 RESID 93 (Q): CA 59.000 59.000 58.542 0.458 RESID 93 (Q): CB 28.800 28.800 28.363 0.437 RESID 93 (Q): H 8.280 8.280 7.907 0.373 RESID 94 (L): N 122.100 122.100 122.146 -0.046 RESID 94 (L): HA 4.230 4.230 4.071 0.159 RESID 94 (L): C 178.800 178.800 178.489 0.311 RESID 94 (L): CA 58.600 58.600 57.811 0.789 RESID 94 (L): CB 42.300 42.300 41.712 0.588 RESID 94 (L): H 7.890 7.890 7.717 0.173 RESID 95 (V): N 118.800 118.800 118.975 -0.175 RESID 95 (V): HA 3.430 3.430 3.528 -0.098 RESID 95 (V): C 177.600 177.600 178.461 -0.861 RESID 95 (V): CA 67.200 67.200 66.472 0.728 RESID 95 (V): CB 31.100 31.100 30.614 0.486 RESID 95 (V): H 8.120 8.120 8.009 0.111 RESID 96 (E): N 119.000 119.000 118.504 0.496 RESID 96 (E): HA 4.000 4.000 4.002 -0.002 RESID 96 (E): C 178.900 178.900 179.020 -0.120 RESID 96 (E): CA 59.600 59.600 59.371 0.229 RESID 96 (E): CB 29.500 29.500 29.134 0.366 RESID 96 (E): H 8.330 8.330 7.851 0.479 RESID 97 (K): N 117.900 117.900 120.160 -2.260 RESID 97 (K): HA 4.090 4.090 4.027 0.063 RESID 97 (K): C 176.700 176.700 179.039 -2.339 RESID 97 (K): CA 58.900 58.900 59.424 -0.524 RESID 97 (K): CB 32.800 32.800 32.603 0.197 RESID 97 (K): H 7.970 7.970 7.874 0.096 RESID 98 (H): N 116.900 116.900 117.889 -0.989 RESID 98 (H): HA 4.450 4.450 4.447 0.003 RESID 98 (H): C 176.700 176.700 176.973 -0.273 RESID 98 (H): CA 58.800 58.800 58.428 0.372 RESID 98 (H): CB 31.800 31.800 29.866 1.934 RESID 98 (H): H 7.830 7.830 8.043 -0.213 RESID 99 (R): N 120.500 120.500 119.180 1.320 RESID 99 (R): HA 4.290 4.290 4.074 0.216 RESID 99 (R): C 176.700 176.700 177.521 -0.821 RESID 99 (R): CA 57.400 57.400 57.470 -0.070 RESID 99 (R): CB 30.100 30.100 30.047 0.053 RESID 99 (R): H 8.250 8.250 7.657 0.593 RESID 100 (A): N 123.600 123.600 121.016 2.584 RESID 100 (A): HA 4.370 4.370 4.247 0.123 RESID 100 (A): C 178.000 178.000 177.336 0.664 RESID 100 (A): CA 52.900 52.900 53.660 -0.760 RESID 100 (A): CB 19.100 19.100 19.529 -0.429 RESID 100 (A): H 8.140 8.140 7.760 0.380 RESID 101 (A): N 122.800 122.800 119.877 2.923 RESID 101 (A): HA 4.360 4.360 4.749 -0.389 RESID 101 (A): C 178.400 178.400 176.459 1.941 RESID 101 (A): CA 52.800 52.800 50.963 1.837 RESID 101 (A): CB 19.200 19.200 20.312 -1.112 RESID 101 (A): H 8.110 8.110 7.784 0.326 RESID 102 (G): N 108.300 108.300 104.785 3.515 RESID 102 (G): C 173.600 173.600 173.484 0.116 RESID 102 (G): CA 45.400 45.400 45.393 0.007 RESID 102 (G): H 8.300 8.300 8.346 -0.046 N HA C CA CB H RESID 15 (E): ----- -0.029 ----- 0.794 0.061 ----- RESID 16 (N): ----- ----- 0.465 ----- ----- ----- RESID 17 (L): ----- 0.387 2.503 0.511 -0.151 ----- RESID 18 (Y): ----- 0.041 -0.646 0.544 -0.048 ----- RESID 19 (F): ----- ----- ----- -0.834 ----- ----- RESID 20 (Q): ----- -0.060 ----- 1.633 -1.369 ----- RESID 23 (M): ----- -0.157 ----- 0.139 ----- ----- RESID 24 (P): ----- 0.017 ----- 0.644 3.095 ----- RESID 27 (M): ----- -0.106 -0.259 0.023 0.028 ----- RESID 28 (E): 1.283 -0.490 -0.530 0.388 0.168 0.098 RESID 29 (D): -1.111 -0.004 0.395 0.519 1.239 -0.133 RESID 30 (H): 1.782 0.266 0.507 -1.277 1.216 -0.081 RESID 31 (L): -1.218 -0.351 0.077 0.282 -0.374 0.404 RESID 32 (L): -0.284 0.018 0.094 0.321 0.448 0.500 RESID 33 (T): 0.941 0.588 -1.007 2.068 -0.508 0.692 RESID 34 (V): -0.955 0.121 0.847 -0.315 -0.141 0.176 RESID 35 (L): 0.898 0.040 0.775 -0.084 1.082 0.574 RESID 36 (S): 2.414 -0.079 0.625 -0.541 0.679 0.553 RESID 37 (V): 0.143 -0.189 1.848 1.582 0.699 0.798 RESID 38 (A): -2.694 0.153 -0.835 -0.136 -0.756 0.602 RESID 39 (S): -3.729 0.123 -0.047 -0.666 1.722 -0.039 RESID 40 (G): 2.036 ----- 0.063 0.856 ----- 0.401 RESID 41 (V): 5.613 -0.114 ----- 0.385 1.785 0.304 RESID 42 (P): ----- -0.258 0.252 0.863 -0.046 ----- RESID 43 (K): 5.447 -0.308 0.502 1.717 0.735 -0.021 RESID 44 (E): -5.039 0.166 -0.152 0.153 -0.853 0.712 RESID 45 (E): 1.113 0.125 -0.700 -0.853 -0.533 0.227 RESID 46 (I): 2.675 0.109 -1.435 0.180 0.063 0.625 RESID 47 (S): 1.220 0.115 0.419 -0.118 1.860 0.544 RESID 48 (R): 0.286 -0.541 -1.508 0.471 -0.421 0.270 RESID 49 (D): -5.563 0.246 0.622 -2.324 0.503 0.143 RESID 50 (S): 1.958 0.041 -1.256 1.879 0.503 0.472 RESID 51 (R): -1.864 0.296 1.415 -0.166 -1.188 1.005 RESID 52 (M): 1.219 -0.440 3.179 3.483 0.281 0.034 RESID 53 (E): -3.532 0.531 1.663 1.522 -1.425 1.077 RESID 54 (D): 1.143 -0.103 1.182 0.684 -1.371 -1.015 RESID 55 (L): -2.406 0.228 -0.364 -1.144 0.862 -0.726 RESID 56 (A): -3.886 0.262 0.390 -1.842 -0.723 -0.914 RESID 57 (F): 1.076 -0.472 0.787 1.642 -0.526 -0.143 RESID 58 (D): 1.754 -0.074 ----- 0.222 -1.258 -0.016 RESID 59 (S): ----- 0.014 0.053 -0.259 -0.105 -0.773 RESID 60 (L): 2.188 0.070 1.418 -0.131 -0.914 0.027 RESID 61 (V): 3.170 -0.090 ----- -0.395 0.437 0.474 RESID 62 (V): -1.490 -0.278 -0.132 0.244 0.070 -0.489 RESID 63 (S): -1.312 0.079 0.652 0.295 -0.258 0.023 RESID 64 (E): 1.394 0.119 0.047 0.086 -0.004 -0.019 RESID 65 (L): -0.798 -0.190 -0.372 -0.133 0.108 0.909 RESID 66 (S): -1.786 -0.352 1.363 -0.059 -0.608 0.734 RESID 67 (L): -0.154 0.148 0.476 0.833 0.115 -0.265 RESID 68 (K): -0.894 0.071 0.853 0.098 0.724 0.708 RESID 69 (L): 0.004 0.015 0.736 0.433 -1.051 0.772 RESID 70 (R): 2.311 -0.134 0.545 0.367 0.171 -0.237 RESID 71 (K): -0.077 -0.059 0.079 0.806 1.014 1.082 RESID 72 (E): -5.230 0.408 -0.672 -1.695 0.382 0.959 RESID 73 (F): -3.124 0.183 -0.135 -1.254 0.767 -0.544 RESID 74 (G): 2.322 ----- -0.281 1.361 ----- -0.651 RESID 75 (V): -0.730 -0.172 -0.355 -1.202 0.792 -0.182 RESID 76 (T): -0.911 -0.178 -0.939 0.150 0.864 0.155 RESID 77 (G): -1.960 ----- 1.717 0.033 ----- -0.180 RESID 78 (V): -3.828 0.552 0.320 -0.984 0.472 0.568 RESID 79 (D): -0.136 -0.069 0.267 -0.221 -0.576 -0.086 RESID 80 (D): -1.229 -0.048 -0.124 -0.466 -1.248 -0.148 RESID 81 (E): 0.253 -0.046 1.326 0.315 0.561 0.415 RESID 82 (L): 0.392 -0.106 0.309 0.466 0.281 0.414 RESID 83 (D): -2.123 0.036 -0.678 -0.186 0.517 -0.139 RESID 84 (L): -2.482 0.236 0.346 -1.383 0.891 -0.289 RESID 85 (L): 0.438 0.005 0.621 -0.015 0.901 -0.196 RESID 86 (E): -1.382 0.177 3.908 1.830 1.232 0.807 RESID 87 (T): -0.156 0.725 0.555 -1.840 1.250 0.362 RESID 88 (V): -0.784 -0.236 1.088 -0.021 -0.906 0.254 RESID 89 (D): 1.110 -0.276 0.148 0.324 1.255 0.115 RESID 90 (E): -3.221 -0.225 0.994 0.551 1.320 -0.107 RESID 91 (L): 0.412 0.171 -0.507 -0.085 -1.029 0.191 RESID 92 (F): 0.803 0.012 0.351 -1.801 -0.913 0.249 RESID 93 (Q): -1.470 0.067 -0.041 0.458 0.437 0.373 RESID 94 (L): -0.046 0.159 0.311 0.789 0.588 0.173 RESID 95 (V): -0.175 -0.098 -0.861 0.728 0.486 0.111 RESID 96 (E): 0.496 -0.002 -0.120 0.229 0.366 0.479 RESID 97 (K): -2.260 0.063 -2.339 -0.524 0.197 0.096 RESID 98 (H): -0.989 0.003 -0.273 0.372 1.934 -0.213 RESID 99 (R): 1.320 0.216 -0.821 -0.070 0.053 0.593 RESID 100 (A): 2.584 0.123 0.664 -0.760 -0.429 0.380 RESID 101 (A): 2.923 -0.389 1.941 1.837 -1.112 0.326 RESID 102 (G): 3.515 ----- 0.116 0.007 ----- -0.046 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 73 Average Difference: 0.170 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 87 Average Difference: -0.040 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 76 Average Difference: -0.295 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 84 Average Difference: -0.146 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 78 Average Difference: -0.205 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 74 Average Difference: -0.193 +/- 0.463 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.401 -0.051 RESID 14 (R): CA 56.300 56.300 54.547 1.753 RESID 14 (R): CB 30.700 30.700 30.822 -0.122 RESID 15 (E): HA 4.240 4.240 4.305 -0.065 RESID 15 (E): CA 57.100 57.100 55.802 1.298 RESID 15 (E): CB 29.900 29.900 29.332 0.568 RESID 16 (N): C 175.100 175.100 174.772 0.328 RESID 17 (L): HA 4.240 4.240 4.284 -0.044 RESID 17 (L): C 177.000 177.000 175.892 1.108 RESID 17 (L): CA 55.500 55.500 55.496 0.004 RESID 17 (L): CB 42.200 42.200 40.236 1.964 RESID 18 (Y): HA 4.550 4.550 4.426 0.124 RESID 18 (Y): C 175.600 175.600 175.183 0.417 RESID 18 (Y): CA 57.800 57.800 56.559 1.241 RESID 18 (Y): CB 38.600 38.600 41.950 -3.350 RESID 19 (F): CA 57.800 57.800 57.524 0.276 RESID 20 (Q): HA 4.260 4.260 4.469 -0.209 RESID 20 (Q): CA 56.000 56.000 54.853 1.147 RESID 20 (Q): CB 29.200 29.200 27.530 1.670 RESID 23 (M): HA 4.740 4.740 4.626 0.114 RESID 23 (M): CA 53.200 53.200 53.411 -0.211 RESID 24 (P): HA 4.440 4.440 4.466 -0.026 RESID 24 (P): CA 63.300 63.300 62.618 0.682 RESID 24 (P): CB 32.200 32.200 30.429 1.771 RESID 27 (M): HA 4.350 4.350 5.031 -0.681 RESID 27 (M): C 177.700 177.700 177.240 0.460 RESID 27 (M): CA 58.900 58.900 57.258 1.642 RESID 27 (M): CB 32.800 32.800 33.408 -0.608 RESID 28 (E): N 119.500 119.500 121.834 -2.334 RESID 28 (E): HA 3.810 3.810 4.085 -0.275 RESID 28 (E): C 178.000 178.000 178.949 -0.949 RESID 28 (E): CA 60.200 60.200 60.079 0.121 RESID 28 (E): CB 29.400 29.400 29.142 0.258 RESID 28 (E): H 8.360 8.360 8.223 0.137 RESID 29 (D): N 117.800 117.800 117.231 0.569 RESID 29 (D): HA 4.480 4.480 4.513 -0.033 RESID 29 (D): C 179.100 179.100 178.593 0.507 RESID 29 (D): CA 57.900 57.900 57.270 0.630 RESID 29 (D): CB 42.200 42.200 40.389 1.811 RESID 29 (D): H 8.260 8.260 8.749 -0.489 RESID 30 (H): N 120.400 120.400 119.642 0.758 RESID 30 (H): HA 4.620 4.620 4.406 0.214 RESID 30 (H): C 178.200 178.200 177.521 0.679 RESID 30 (H): CA 58.600 58.600 58.055 0.545 RESID 30 (H): CB 31.600 31.600 30.195 1.405 RESID 30 (H): H 8.360 8.360 7.116 1.244 RESID 31 (L): N 120.500 120.500 121.733 -1.233 RESID 31 (L): HA 4.050 4.050 4.393 -0.343 RESID 31 (L): C 178.700 178.700 177.668 1.032 RESID 31 (L): CA 58.100 58.100 56.910 1.190 RESID 31 (L): CB 41.300 41.300 41.565 -0.265 RESID 31 (L): H 8.770 8.770 8.884 -0.114 RESID 32 (L): N 118.700 118.700 119.891 -1.191 RESID 32 (L): HA 4.080 4.080 4.099 -0.019 RESID 32 (L): C 179.300 179.300 178.634 0.666 RESID 32 (L): CA 58.600 58.600 58.327 0.273 RESID 32 (L): CB 41.800 41.800 41.981 -0.181 RESID 32 (L): H 8.640 8.640 8.046 0.594 RESID 33 (T): N 117.500 117.500 116.195 1.305 RESID 33 (T): HA 4.690 4.690 4.052 0.638 RESID 33 (T): C 176.000 176.000 176.506 -0.506 RESID 33 (T): CA 68.500 68.500 67.336 1.164 RESID 33 (T): CB 68.000 68.000 68.521 -0.521 RESID 33 (T): H 8.310 8.310 7.825 0.485 RESID 34 (V): N 121.300 121.300 121.702 -0.402 RESID 34 (V): HA 3.710 3.710 3.729 -0.019 RESID 34 (V): C 178.600 178.600 177.425 1.175 RESID 34 (V): CA 66.500 66.500 66.933 -0.433 RESID 34 (V): CB 31.500 31.500 31.585 -0.085 RESID 34 (V): H 8.300 8.300 7.699 0.601 RESID 35 (L): N 119.200 119.200 118.967 0.233 RESID 35 (L): HA 4.040 4.040 4.006 0.034 RESID 35 (L): C 179.700 179.700 179.426 0.274 RESID 35 (L): CA 57.900 57.900 57.792 0.108 RESID 35 (L): CB 42.600 42.600 41.263 1.337 RESID 35 (L): H 8.510 8.510 8.081 0.429 RESID 36 (S): N 118.100 118.100 114.834 3.266 RESID 36 (S): HA 4.450 4.450 4.362 0.088 RESID 36 (S): C 177.400 177.400 176.731 0.669 RESID 36 (S): CA 60.600 60.600 61.234 -0.635 RESID 36 (S): CB 63.600 63.600 62.968 0.632 RESID 36 (S): H 8.590 8.590 7.726 0.864 RESID 37 (V): N 121.100 121.100 121.174 -0.074 RESID 37 (V): HA 3.740 3.740 3.808 -0.068 RESID 37 (V): C 179.000 179.000 177.726 1.274 RESID 37 (V): CA 65.900 65.900 65.374 0.526 RESID 37 (V): CB 31.800 31.800 31.400 0.400 RESID 37 (V): H 8.650 8.650 7.651 0.999 RESID 38 (A): N 119.400 119.400 120.501 -1.101 RESID 38 (A): HA 4.240 4.240 4.150 0.090 RESID 38 (A): C 178.100 178.100 178.715 -0.615 RESID 38 (A): CA 54.600 54.600 54.720 -0.120 RESID 38 (A): CB 18.500 18.500 18.922 -0.422 RESID 38 (A): H 8.220 8.220 8.050 0.170 RESID 39 (S): N 108.300 108.300 111.916 -3.616 RESID 39 (S): HA 4.450 4.450 4.365 0.085 RESID 39 (S): C 175.900 175.900 176.034 -0.134 RESID 39 (S): CA 59.700 59.700 59.534 0.166 RESID 39 (S): CB 66.600 66.600 65.346 1.254 RESID 39 (S): H 8.070 8.070 7.955 0.115 RESID 40 (G): N 112.800 112.800 111.351 1.449 RESID 40 (G): C 173.900 173.900 174.365 -0.465 RESID 40 (G): CA 45.900 45.900 44.843 1.057 RESID 40 (G): H 8.290 8.290 8.039 0.251 RESID 41 (V): N 125.300 125.300 118.644 6.656 RESID 41 (V): HA 4.360 4.360 4.555 -0.195 RESID 41 (V): CA 60.100 60.100 59.318 0.782 RESID 41 (V): CB 33.600 33.600 32.005 1.595 RESID 41 (V): H 8.060 8.060 7.456 0.604 RESID 42 (P): HA 4.260 4.260 4.529 -0.269 RESID 42 (P): C 177.200 177.200 178.143 -0.943 RESID 42 (P): CA 63.300 63.300 62.803 0.497 RESID 42 (P): CB 32.700 32.700 32.591 0.109 RESID 43 (K): N 125.300 125.300 120.675 4.625 RESID 43 (K): HA 3.740 3.740 3.967 -0.227 RESID 43 (K): C 178.200 178.200 178.948 -0.748 RESID 43 (K): CA 60.500 60.500 59.875 0.625 RESID 43 (K): CB 32.900 32.900 32.045 0.855 RESID 43 (K): H 8.530 8.530 8.721 -0.191 RESID 44 (E): N 114.600 114.600 119.326 -4.726 RESID 44 (E): HA 4.220 4.220 4.165 0.055 RESID 44 (E): C 177.300 177.300 177.696 -0.396 RESID 44 (E): CA 58.600 58.600 58.778 -0.178 RESID 44 (E): CB 28.600 28.600 29.170 -0.570 RESID 44 (E): H 9.250 9.250 8.591 0.659 RESID 45 (E): N 117.600 117.600 116.816 0.784 RESID 45 (E): HA 4.370 4.370 4.297 0.073 RESID 45 (E): C 175.700 175.700 176.476 -0.776 RESID 45 (E): CA 55.900 55.900 56.245 -0.345 RESID 45 (E): CB 29.800 29.800 30.166 -0.367 RESID 45 (E): H 8.030 8.030 7.767 0.263 RESID 46 (I): N 121.600 121.600 120.337 1.263 RESID 46 (I): HA 4.160 4.160 4.190 -0.030 RESID 46 (I): C 174.100 174.100 174.912 -0.812 RESID 46 (I): CA 61.700 61.700 61.266 0.434 RESID 46 (I): CB 39.100 39.100 39.035 0.065 RESID 46 (I): H 7.690 7.690 7.185 0.505 RESID 47 (S): N 121.200 121.200 119.195 2.005 RESID 47 (S): HA 4.880 4.880 4.770 0.110 RESID 47 (S): C 175.500 175.500 174.558 0.942 RESID 47 (S): CA 56.200 56.200 56.131 0.069 RESID 47 (S): CB 66.600 66.600 65.441 1.159 RESID 47 (S): H 8.830 8.830 8.177 0.653 RESID 48 (R): N 120.500 120.500 121.506 -1.006 RESID 48 (R): HA 3.750 3.750 4.311 -0.561 RESID 48 (R): C 175.700 175.700 176.262 -0.562 RESID 48 (R): CA 59.200 59.200 57.120 2.080 RESID 48 (R): CB 29.800 29.800 30.043 -0.243 RESID 48 (R): H 8.980 8.980 8.574 0.406 RESID 49 (D): N 113.700 113.700 122.003 -8.303 RESID 49 (D): HA 4.740 4.740 4.695 0.045 RESID 49 (D): C 176.900 176.900 175.174 1.726 RESID 49 (D): CA 53.800 53.800 54.626 -0.826 RESID 49 (D): CB 41.200 41.200 40.180 1.020 RESID 49 (D): H 7.900 7.900 7.731 0.169 RESID 50 (S): N 118.800 118.800 117.262 1.538 RESID 50 (S): HA 4.270 4.270 4.682 -0.412 RESID 50 (S): C 173.000 173.000 173.433 -0.433 RESID 50 (S): CA 61.400 61.400 57.503 3.897 RESID 50 (S): CB 63.100 63.100 64.437 -1.337 RESID 50 (S): H 7.900 7.900 7.636 0.264 RESID 51 (R): N 123.000 123.000 125.630 -2.630 RESID 51 (R): HA 4.750 4.750 4.388 0.362 RESID 51 (R): C 178.000 178.000 175.320 2.680 RESID 51 (R): CA 55.300 55.300 55.683 -0.383 RESID 51 (R): CB 30.200 30.200 29.828 0.372 RESID 51 (R): H 9.090 9.090 8.832 0.258 RESID 52 (M): N 122.900 122.900 114.021 8.879 RESID 52 (M): HA 3.950 3.950 4.209 -0.259 RESID 52 (M): C 179.600 179.600 175.795 3.805 RESID 52 (M): CA 57.700 57.700 55.229 2.471 RESID 52 (M): CB 30.000 30.000 29.614 0.386 RESID 52 (M): H 8.100 8.100 7.542 0.558 RESID 53 (E): N 118.000 118.000 122.007 -4.007 RESID 53 (E): HA 4.300 4.300 4.174 0.126 RESID 53 (E): C 177.800 177.800 176.853 0.947 RESID 53 (E): CA 58.400 58.400 57.556 0.844 RESID 53 (E): CB 29.100 29.100 27.656 1.444 RESID 53 (E): H 9.220 9.220 8.013 1.207 RESID 54 (D): N 118.800 118.800 118.939 -0.139 RESID 54 (D): HA 4.740 4.740 4.280 0.460 RESID 54 (D): C 176.500 176.500 175.852 0.648 RESID 54 (D): CA 55.900 55.900 56.083 -0.183 RESID 54 (D): CB 40.600 40.600 39.782 0.818 RESID 54 (D): H 7.340 7.340 8.490 -1.150 RESID 55 (L): N 120.100 120.100 116.128 3.972 RESID 55 (L): HA 4.450 4.450 4.319 0.131 RESID 55 (L): C 176.900 176.900 176.298 0.602 RESID 55 (L): CA 54.800 54.800 55.350 -0.550 RESID 55 (L): CB 42.400 42.400 43.238 -0.838 RESID 55 (L): H 7.540 7.540 7.510 0.030 RESID 56 (A): N 118.800 118.800 117.530 1.270 RESID 56 (A): HA 4.200 4.200 4.576 -0.376 RESID 56 (A): C 176.600 176.600 176.821 -0.221 RESID 56 (A): CA 51.800 51.800 51.450 0.350 RESID 56 (A): CB 16.800 16.800 20.058 -3.258 RESID 56 (A): H 7.900 7.900 7.301 0.599 RESID 57 (F): N 118.200 118.200 117.004 1.196 RESID 57 (F): HA 4.290 4.290 4.139 0.151 RESID 57 (F): C 175.300 175.300 174.162 1.138 RESID 57 (F): CA 59.000 59.000 59.450 -0.450 RESID 57 (F): CB 39.500 39.500 38.457 1.043 RESID 57 (F): H 7.490 7.490 8.813 -1.323 RESID 58 (D): N 121.100 121.100 120.780 0.320 RESID 58 (D): HA 4.700 4.700 4.484 0.216 RESID 58 (D): CA 53.100 53.100 54.377 -1.277 RESID 58 (D): CB 42.200 42.200 41.927 0.273 RESID 58 (D): H 7.430 7.430 7.632 -0.202 RESID 59 (S): HA 4.190 4.190 4.049 0.141 RESID 59 (S): C 176.300 176.300 176.286 0.014 RESID 59 (S): CA 61.300 61.300 61.911 -0.611 RESID 59 (S): CB 63.000 63.000 63.007 -0.007 RESID 59 (S): H 7.940 7.940 8.737 -0.797 RESID 60 (L): N 124.400 124.400 122.826 1.574 RESID 60 (L): HA 4.280 4.280 4.154 0.126 RESID 60 (L): C 179.500 179.500 178.226 1.274 RESID 60 (L): CA 57.600 57.600 57.250 0.350 RESID 60 (L): CB 41.100 41.100 41.924 -0.824 RESID 60 (L): H 8.080 8.080 7.660 0.420 RESID 61 (V): N 121.600 121.600 119.248 2.352 RESID 61 (V): HA 3.690 3.690 3.631 0.059 RESID 61 (V): CA 65.900 65.900 66.466 -0.565 RESID 61 (V): CB 32.100 32.100 30.987 1.113 RESID 61 (V): H 7.970 7.970 7.694 0.276 RESID 62 (V): N 119.400 119.400 120.278 -0.878 RESID 62 (V): HA 3.340 3.340 3.530 -0.190 RESID 62 (V): C 177.600 177.600 177.963 -0.363 RESID 62 (V): CA 67.400 67.400 66.865 0.535 RESID 62 (V): CB 31.400 31.400 31.106 0.294 RESID 62 (V): H 7.980 7.980 8.408 -0.428 RESID 63 (S): N 114.900 114.900 116.817 -1.917 RESID 63 (S): HA 4.260 4.260 4.054 0.206 RESID 63 (S): C 177.200 177.200 176.316 0.884 RESID 63 (S): CA 61.700 61.700 62.658 -0.958 RESID 63 (S): CB 62.600 62.600 62.805 -0.205 RESID 63 (S): H 7.930 7.930 7.902 0.028 RESID 64 (E): N 123.000 123.000 121.603 1.397 RESID 64 (E): HA 4.250 4.250 4.125 0.125 RESID 64 (E): C 179.000 179.000 178.682 0.318 RESID 64 (E): CA 59.000 59.000 58.759 0.241 RESID 64 (E): CB 29.400 29.400 29.515 -0.115 RESID 64 (E): H 7.890 7.890 7.698 0.192 RESID 65 (L): N 120.300 120.300 120.413 -0.113 RESID 65 (L): HA 3.920 3.920 4.071 -0.151 RESID 65 (L): C 178.000 178.000 178.402 -0.402 RESID 65 (L): CA 57.900 57.900 57.783 0.117 RESID 65 (L): CB 42.000 42.000 41.862 0.138 RESID 65 (L): H 8.690 8.690 8.022 0.668 RESID 66 (S): N 113.100 113.100 114.834 -1.734 RESID 66 (S): HA 3.840 3.840 4.104 -0.264 RESID 66 (S): C 178.300 178.300 176.552 1.748 RESID 66 (S): CA 61.600 61.600 61.735 -0.135 RESID 66 (S): CB 62.500 62.500 63.099 -0.599 RESID 66 (S): H 8.740 8.740 8.098 0.642 RESID 67 (L): N 121.000 121.000 122.343 -1.343 RESID 67 (L): HA 4.230 4.230 4.054 0.176 RESID 67 (L): C 179.300 179.300 178.159 1.141 RESID 67 (L): CA 58.400 58.400 57.592 0.808 RESID 67 (L): CB 41.900 41.900 41.843 0.057 RESID 67 (L): H 7.720 7.720 7.749 -0.029 RESID 68 (K): N 119.000 119.000 119.821 -0.821 RESID 68 (K): HA 4.160 4.160 4.120 0.040 RESID 68 (K): C 179.700 179.700 179.128 0.572 RESID 68 (K): CA 58.800 58.800 58.919 -0.119 RESID 68 (K): CB 32.800 32.800 32.158 0.642 RESID 68 (K): H 8.330 8.330 7.754 0.576 RESID 69 (L): N 119.400 119.400 119.239 0.161 RESID 69 (L): HA 4.260 4.260 4.099 0.161 RESID 69 (L): C 180.100 180.100 179.117 0.983 RESID 69 (L): CA 58.400 58.400 57.816 0.584 RESID 69 (L): CB 40.700 40.700 41.583 -0.882 RESID 69 (L): H 9.110 9.110 8.201 0.909 RESID 70 (R): N 121.300 121.300 119.121 2.179 RESID 70 (R): HA 4.100 4.100 4.054 0.046 RESID 70 (R): C 178.800 178.800 178.589 0.211 RESID 70 (R): CA 59.900 59.900 59.694 0.206 RESID 70 (R): CB 30.300 30.300 30.172 0.128 RESID 70 (R): H 7.850 7.850 8.013 -0.163 RESID 71 (K): N 118.500 118.500 117.389 1.111 RESID 71 (K): HA 4.140 4.140 4.147 -0.007 RESID 71 (K): C 178.500 178.500 178.911 -0.411 RESID 71 (K): CA 59.300 59.300 58.863 0.437 RESID 71 (K): CB 33.600 33.600 32.478 1.122 RESID 71 (K): H 8.480 8.480 7.515 0.965 RESID 72 (E): N 113.300 113.300 118.793 -5.493 RESID 72 (E): HA 4.360 4.360 4.070 0.290 RESID 72 (E): C 177.300 177.300 178.263 -0.963 RESID 72 (E): CA 57.000 57.000 58.844 -1.844 RESID 72 (E): CB 30.100 30.100 29.854 0.246 RESID 72 (E): H 8.850 8.850 7.854 0.996 RESID 73 (F): N 112.100 112.100 115.878 -3.778 RESID 73 (F): HA 4.900 4.900 4.592 0.308 RESID 73 (F): C 175.700 175.700 176.205 -0.505 RESID 73 (F): CA 57.200 57.200 58.625 -1.425 RESID 73 (F): CB 41.200 41.200 39.931 1.269 RESID 73 (F): H 7.220 7.220 7.784 -0.564 RESID 74 (G): N 109.500 109.500 107.012 2.488 RESID 74 (G): C 174.100 174.100 174.314 -0.214 RESID 74 (G): CA 46.700 46.700 45.150 1.550 RESID 74 (G): H 7.570 7.570 8.057 -0.487 RESID 75 (V): N 121.600 121.600 121.735 -0.135 RESID 75 (V): HA 4.060 4.060 4.127 -0.067 RESID 75 (V): C 174.600 174.600 175.268 -0.668 RESID 75 (V): CA 61.900 61.900 62.686 -0.786 RESID 75 (V): CB 32.700 32.700 31.469 1.231 RESID 75 (V): H 7.630 7.630 7.957 -0.327 RESID 76 (T): N 118.700 118.700 121.573 -2.873 RESID 76 (T): HA 4.590 4.590 4.510 0.080 RESID 76 (T): C 173.200 173.200 174.666 -1.466 RESID 76 (T): CA 59.800 59.800 60.326 -0.526 RESID 76 (T): CB 71.500 71.500 71.589 -0.089 RESID 76 (T): H 8.280 8.280 8.167 0.113 RESID 77 (G): N 110.000 110.000 113.470 -3.470 RESID 77 (G): C 176.500 176.500 174.584 1.916 RESID 77 (G): CA 46.600 46.600 46.040 0.560 RESID 77 (G): H 8.450 8.450 8.531 -0.081 RESID 78 (V): N 111.400 111.400 111.888 -0.488 RESID 78 (V): HA 4.810 4.810 4.387 0.423 RESID 78 (V): C 176.300 176.300 175.973 0.327 RESID 78 (V): CA 59.800 59.800 60.635 -0.835 RESID 78 (V): CB 32.100 32.100 31.949 0.151 RESID 78 (V): H 8.490 8.490 7.672 0.818 RESID 79 (D): N 122.800 122.800 122.309 0.491 RESID 79 (D): HA 4.140 4.140 4.230 -0.090 RESID 79 (D): C 178.100 178.100 177.819 0.281 RESID 79 (D): CA 58.600 58.600 58.567 0.033 RESID 79 (D): CB 39.700 39.700 40.250 -0.550 RESID 79 (D): H 8.330 8.330 8.388 -0.058 RESID 80 (D): N 117.100 117.100 118.131 -1.031 RESID 80 (D): HA 4.410 4.410 4.415 -0.005 RESID 80 (D): C 178.200 178.200 178.019 0.181 RESID 80 (D): CA 56.600 56.600 57.585 -0.985 RESID 80 (D): CB 39.800 39.800 40.544 -0.744 RESID 80 (D): H 8.530 8.530 8.797 -0.267 RESID 81 (E): N 119.300 119.300 118.151 1.149 RESID 81 (E): HA 4.090 4.090 4.140 -0.050 RESID 81 (E): C 180.100 180.100 177.621 2.479 RESID 81 (E): CA 58.900 58.900 58.321 0.579 RESID 81 (E): CB 30.000 30.000 29.330 0.670 RESID 81 (E): H 7.970 7.970 8.249 -0.279 RESID 82 (L): N 119.100 119.100 116.633 2.467 RESID 82 (L): HA 3.920 3.920 4.090 -0.170 RESID 82 (L): C 178.200 178.200 178.801 -0.601 RESID 82 (L): CA 57.700 57.700 56.684 1.016 RESID 82 (L): CB 42.200 42.200 41.951 0.249 RESID 82 (L): H 8.200 8.200 7.810 0.390 RESID 83 (D): N 114.600 114.600 119.753 -5.153 RESID 83 (D): HA 4.470 4.470 4.433 0.037 RESID 83 (D): C 176.800 176.800 177.639 -0.839 RESID 83 (D): CA 56.200 56.200 56.639 -0.439 RESID 83 (D): CB 41.600 41.600 41.398 0.202 RESID 83 (D): H 7.450 7.450 7.655 -0.205 RESID 84 (L): N 115.900 115.900 119.573 -3.673 RESID 84 (L): HA 4.440 4.440 4.380 0.060 RESID 84 (L): C 177.800 177.800 176.555 1.245 RESID 84 (L): CA 54.200 54.200 54.100 0.100 RESID 84 (L): CB 43.100 43.100 41.318 1.782 RESID 84 (L): H 7.140 7.140 7.443 -0.303 RESID 85 (L): N 119.300 119.300 120.952 -1.652 RESID 85 (L): HA 4.150 4.150 4.211 -0.061 RESID 85 (L): C 177.100 177.100 176.714 0.386 RESID 85 (L): CA 55.800 55.800 55.387 0.413 RESID 85 (L): CB 42.800 42.800 42.136 0.664 RESID 85 (L): H 7.130 7.130 7.248 -0.118 RESID 86 (E): N 120.000 120.000 123.049 -3.049 RESID 86 (E): HA 4.550 4.550 4.147 0.403 RESID 86 (E): C 179.100 179.100 176.423 2.677 RESID 86 (E): CA 57.800 57.800 57.346 0.454 RESID 86 (E): CB 32.200 32.200 30.745 1.455 RESID 86 (E): H 9.470 9.470 8.822 0.648 RESID 87 (T): N 109.500 109.500 108.594 0.906 RESID 87 (T): HA 5.300 5.300 4.740 0.560 RESID 87 (T): C 174.600 174.600 175.148 -0.548 RESID 87 (T): CA 59.000 59.000 59.612 -0.612 RESID 87 (T): CB 73.400 73.400 72.794 0.606 RESID 87 (T): H 7.730 7.730 7.308 0.422 RESID 88 (V): N 121.700 121.700 120.524 1.176 RESID 88 (V): HA 3.460 3.460 3.841 -0.381 RESID 88 (V): C 178.200 178.200 177.799 0.401 RESID 88 (V): CA 66.500 66.500 66.545 -0.045 RESID 88 (V): CB 30.900 30.900 31.745 -0.845 RESID 88 (V): H 8.340 8.340 8.285 0.055 RESID 89 (D): N 120.700 120.700 120.058 0.642 RESID 89 (D): HA 4.360 4.360 4.490 -0.130 RESID 89 (D): C 178.300 178.300 178.315 -0.015 RESID 89 (D): CA 58.200 58.200 57.987 0.213 RESID 89 (D): CB 42.100 42.100 40.946 1.154 RESID 89 (D): H 8.540 8.540 8.091 0.449 RESID 90 (E): N 115.900 115.900 120.435 -4.535 RESID 90 (E): HA 3.970 3.970 4.058 -0.088 RESID 90 (E): C 179.900 179.900 178.670 1.230 RESID 90 (E): CA 59.400 59.400 58.970 0.430 RESID 90 (E): CB 30.700 30.700 29.439 1.261 RESID 90 (E): H 7.640 7.640 7.746 -0.106 RESID 91 (L): N 122.300 122.300 120.903 1.397 RESID 91 (L): HA 4.170 4.170 3.968 0.202 RESID 91 (L): C 177.600 177.600 178.055 -0.455 RESID 91 (L): CA 57.700 57.700 57.993 -0.293 RESID 91 (L): CB 40.500 40.500 41.479 -0.979 RESID 91 (L): H 7.670 7.670 7.442 0.228 RESID 92 (F): N 119.500 119.500 117.912 1.588 RESID 92 (F): HA 3.980 3.980 4.041 -0.061 RESID 92 (F): C 178.400 178.400 178.144 0.256 RESID 92 (F): CA 60.800 60.800 62.582 -1.782 RESID 92 (F): CB 37.600 37.600 38.422 -0.823 RESID 92 (F): H 8.320 8.320 8.009 0.311 RESID 93 (Q): N 116.900 116.900 118.264 -1.364 RESID 93 (Q): HA 4.090 4.090 4.057 0.033 RESID 93 (Q): C 178.400 178.400 178.499 -0.099 RESID 93 (Q): CA 59.000 59.000 58.697 0.303 RESID 93 (Q): CB 28.800 28.800 28.760 0.040 RESID 93 (Q): H 8.280 8.280 7.913 0.367 RESID 94 (L): N 122.100 122.100 122.244 -0.144 RESID 94 (L): HA 4.230 4.230 4.142 0.088 RESID 94 (L): C 178.800 178.800 178.608 0.192 RESID 94 (L): CA 58.600 58.600 58.114 0.486 RESID 94 (L): CB 42.300 42.300 41.762 0.538 RESID 94 (L): H 7.890 7.890 7.950 -0.060 RESID 95 (V): N 118.800 118.800 117.996 0.804 RESID 95 (V): HA 3.430 3.430 3.584 -0.154 RESID 95 (V): C 177.600 177.600 178.053 -0.453 RESID 95 (V): CA 67.200 67.200 67.280 -0.080 RESID 95 (V): CB 31.100 31.100 31.268 -0.168 RESID 95 (V): H 8.120 8.120 7.960 0.160 RESID 96 (E): N 119.000 119.000 120.496 -1.496 RESID 96 (E): HA 4.000 4.000 3.997 0.003 RESID 96 (E): C 178.900 178.900 178.583 0.317 RESID 96 (E): CA 59.600 59.600 59.657 -0.057 RESID 96 (E): CB 29.500 29.500 29.665 -0.165 RESID 96 (E): H 8.330 8.330 7.857 0.473 RESID 97 (K): N 117.900 117.900 119.330 -1.430 RESID 97 (K): HA 4.090 4.090 4.036 0.054 RESID 97 (K): C 176.700 176.700 179.215 -2.515 RESID 97 (K): CA 58.900 58.900 58.577 0.323 RESID 97 (K): CB 32.800 32.800 32.105 0.695 RESID 97 (K): H 7.970 7.970 7.834 0.136 RESID 98 (H): N 116.900 116.900 117.433 -0.533 RESID 98 (H): HA 4.450 4.450 4.896 -0.446 RESID 98 (H): C 176.700 176.700 177.692 -0.992 RESID 98 (H): CA 58.800 58.800 59.038 -0.238 RESID 98 (H): CB 31.800 31.800 30.141 1.659 RESID 98 (H): H 7.830 7.830 7.897 -0.067 RESID 99 (R): N 120.500 120.500 120.547 -0.047 RESID 99 (R): HA 4.290 4.290 4.051 0.239 RESID 99 (R): C 176.700 176.700 177.487 -0.787 RESID 99 (R): CA 57.400 57.400 59.379 -1.979 RESID 99 (R): CB 30.100 30.100 30.502 -0.402 RESID 99 (R): H 8.250 8.250 7.952 0.298 RESID 100 (A): N 123.600 123.600 120.912 2.688 RESID 100 (A): HA 4.370 4.370 4.337 0.033 RESID 100 (A): C 178.000 178.000 178.346 -0.346 RESID 100 (A): CA 52.900 52.900 53.658 -0.758 RESID 100 (A): CB 19.100 19.100 18.965 0.135 RESID 100 (A): H 8.140 8.140 7.691 0.449 RESID 101 (A): N 122.800 122.800 121.325 1.475 RESID 101 (A): HA 4.360 4.360 4.250 0.110 RESID 101 (A): C 178.400 178.400 176.523 1.877 RESID 101 (A): CA 52.800 52.800 52.108 0.692 RESID 101 (A): CB 19.200 19.200 18.157 1.042 RESID 101 (A): H 8.110 8.110 7.845 0.265 RESID 102 (G): N 108.300 108.300 110.521 -2.221 RESID 102 (G): C 173.600 173.600 173.424 0.176 RESID 102 (G): CA 45.400 45.400 45.281 0.119 RESID 102 (G): H 8.300 8.300 8.046 0.254 N HA C CA CB H RESID 15 (E): ----- -0.065 ----- 1.298 0.568 ----- RESID 16 (N): ----- ----- 0.328 ----- ----- ----- RESID 17 (L): ----- -0.044 1.108 0.004 1.964 ----- RESID 18 (Y): ----- 0.124 0.417 1.241 -3.350 ----- RESID 19 (F): ----- ----- ----- 0.276 ----- ----- RESID 20 (Q): ----- -0.209 ----- 1.147 1.670 ----- RESID 23 (M): ----- 0.114 ----- -0.211 ----- ----- RESID 24 (P): ----- -0.026 ----- 0.682 1.771 ----- RESID 27 (M): ----- -0.681 0.460 1.642 -0.608 ----- RESID 28 (E): -2.334 -0.275 -0.949 0.121 0.258 0.137 RESID 29 (D): 0.569 -0.033 0.507 0.630 1.811 -0.489 RESID 30 (H): 0.758 0.214 0.679 0.545 1.405 1.244 RESID 31 (L): -1.233 -0.343 1.032 1.190 -0.265 -0.114 RESID 32 (L): -1.191 -0.019 0.666 0.273 -0.181 0.594 RESID 33 (T): 1.305 0.638 -0.506 1.164 -0.521 0.485 RESID 34 (V): -0.402 -0.019 1.175 -0.433 -0.085 0.601 RESID 35 (L): 0.233 0.034 0.274 0.108 1.337 0.429 RESID 36 (S): 3.266 0.088 0.669 -0.635 0.632 0.864 RESID 37 (V): -0.074 -0.068 1.274 0.526 0.400 0.999 RESID 38 (A): -1.101 0.090 -0.615 -0.120 -0.422 0.170 RESID 39 (S): -3.616 0.085 -0.134 0.166 1.254 0.115 RESID 40 (G): 1.449 ----- -0.465 1.057 ----- 0.251 RESID 41 (V): 6.656 -0.195 ----- 0.782 1.595 0.604 RESID 42 (P): ----- -0.269 -0.943 0.497 0.109 ----- RESID 43 (K): 4.625 -0.227 -0.748 0.625 0.855 -0.191 RESID 44 (E): -4.726 0.055 -0.396 -0.178 -0.570 0.659 RESID 45 (E): 0.784 0.073 -0.776 -0.345 -0.367 0.263 RESID 46 (I): 1.263 -0.030 -0.812 0.434 0.065 0.505 RESID 47 (S): 2.005 0.110 0.942 0.069 1.159 0.653 RESID 48 (R): -1.006 -0.561 -0.562 2.080 -0.243 0.406 RESID 49 (D): -8.303 0.045 1.726 -0.826 1.020 0.169 RESID 50 (S): 1.538 -0.412 -0.433 3.897 -1.337 0.264 RESID 51 (R): -2.630 0.362 2.680 -0.383 0.372 0.258 RESID 52 (M): 8.879 -0.259 3.805 2.471 0.386 0.558 RESID 53 (E): -4.007 0.126 0.947 0.844 1.444 1.207 RESID 54 (D): -0.139 0.460 0.648 -0.183 0.818 -1.150 RESID 55 (L): 3.972 0.131 0.602 -0.550 -0.838 0.030 RESID 56 (A): 1.270 -0.376 -0.221 0.350 -3.258 0.599 RESID 57 (F): 1.196 0.151 1.138 -0.450 1.043 -1.323 RESID 58 (D): 0.320 0.216 ----- -1.277 0.273 -0.202 RESID 59 (S): ----- 0.141 0.014 -0.611 -0.007 -0.797 RESID 60 (L): 1.574 0.126 1.274 0.350 -0.824 0.420 RESID 61 (V): 2.352 0.059 ----- -0.565 1.113 0.276 RESID 62 (V): -0.878 -0.190 -0.363 0.535 0.294 -0.428 RESID 63 (S): -1.917 0.206 0.884 -0.958 -0.205 0.028 RESID 64 (E): 1.397 0.125 0.318 0.241 -0.115 0.192 RESID 65 (L): -0.113 -0.151 -0.402 0.117 0.138 0.668 RESID 66 (S): -1.734 -0.264 1.748 -0.135 -0.599 0.642 RESID 67 (L): -1.343 0.176 1.141 0.808 0.057 -0.029 RESID 68 (K): -0.821 0.040 0.572 -0.119 0.642 0.576 RESID 69 (L): 0.161 0.161 0.983 0.584 -0.882 0.909 RESID 70 (R): 2.179 0.046 0.211 0.206 0.128 -0.163 RESID 71 (K): 1.111 -0.007 -0.411 0.437 1.122 0.965 RESID 72 (E): -5.493 0.290 -0.963 -1.844 0.246 0.996 RESID 73 (F): -3.778 0.308 -0.505 -1.425 1.269 -0.564 RESID 74 (G): 2.488 ----- -0.214 1.550 ----- -0.487 RESID 75 (V): -0.135 -0.067 -0.668 -0.786 1.231 -0.327 RESID 76 (T): -2.873 0.080 -1.466 -0.526 -0.089 0.113 RESID 77 (G): -3.470 ----- 1.916 0.560 ----- -0.081 RESID 78 (V): -0.488 0.423 0.327 -0.835 0.151 0.818 RESID 79 (D): 0.491 -0.090 0.281 0.033 -0.550 -0.058 RESID 80 (D): -1.031 -0.005 0.181 -0.985 -0.744 -0.267 RESID 81 (E): 1.149 -0.050 2.479 0.579 0.670 -0.279 RESID 82 (L): 2.467 -0.170 -0.601 1.016 0.249 0.390 RESID 83 (D): -5.153 0.037 -0.839 -0.439 0.202 -0.205 RESID 84 (L): -3.673 0.060 1.245 0.100 1.782 -0.303 RESID 85 (L): -1.652 -0.061 0.386 0.413 0.664 -0.118 RESID 86 (E): -3.049 0.403 2.677 0.454 1.455 0.648 RESID 87 (T): 0.906 0.560 -0.548 -0.612 0.606 0.422 RESID 88 (V): 1.176 -0.381 0.401 -0.045 -0.845 0.055 RESID 89 (D): 0.642 -0.130 -0.015 0.213 1.154 0.449 RESID 90 (E): -4.535 -0.088 1.230 0.430 1.261 -0.106 RESID 91 (L): 1.397 0.202 -0.455 -0.293 -0.979 0.228 RESID 92 (F): 1.588 -0.061 0.256 -1.782 -0.823 0.311 RESID 93 (Q): -1.364 0.033 -0.099 0.303 0.040 0.367 RESID 94 (L): -0.144 0.088 0.192 0.486 0.538 -0.060 RESID 95 (V): 0.804 -0.154 -0.453 -0.080 -0.168 0.160 RESID 96 (E): -1.496 0.003 0.317 -0.057 -0.165 0.473 RESID 97 (K): -1.430 0.054 -2.515 0.323 0.695 0.136 RESID 98 (H): -0.533 -0.446 -0.992 -0.238 1.659 -0.067 RESID 99 (R): -0.047 0.239 -0.787 -1.979 -0.402 0.298 RESID 100 (A): 2.688 0.033 -0.346 -0.758 0.135 0.449 RESID 101 (A): 1.475 0.110 1.877 0.692 1.042 0.265 RESID 102 (G): -2.221 ----- 0.176 0.119 ----- 0.254 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 73 Average Difference: 0.192 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 87 Average Difference: -0.036 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 76 Average Difference: -0.289 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 84 Average Difference: -0.188 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 78 Average Difference: -0.272 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 74 Average Difference: -0.213 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.480 -0.130 RESID 14 (R): CA 56.300 56.300 55.505 0.795 RESID 14 (R): CB 30.700 30.700 32.033 -1.333 RESID 15 (E): HA 4.240 4.240 4.426 -0.186 RESID 15 (E): CA 57.100 57.100 56.941 0.159 RESID 15 (E): CB 29.900 29.900 31.031 -1.131 RESID 16 (N): C 175.100 175.100 173.660 1.440 RESID 17 (L): HA 4.240 4.240 3.885 0.355 RESID 17 (L): C 177.000 177.000 174.308 2.692 RESID 17 (L): CA 55.500 55.500 55.039 0.461 RESID 17 (L): CB 42.200 42.200 41.722 0.478 RESID 18 (Y): HA 4.550 4.550 4.696 -0.146 RESID 18 (Y): C 175.600 175.600 176.155 -0.555 RESID 18 (Y): CA 57.800 57.800 56.582 1.218 RESID 18 (Y): CB 38.600 38.600 39.733 -1.133 RESID 19 (F): CA 57.800 57.800 60.096 -2.296 RESID 20 (Q): HA 4.260 4.260 4.587 -0.327 RESID 20 (Q): CA 56.000 56.000 56.396 -0.396 RESID 20 (Q): CB 29.200 29.200 29.210 -0.010 RESID 23 (M): HA 4.740 4.740 4.872 -0.132 RESID 23 (M): CA 53.200 53.200 52.549 0.651 RESID 24 (P): HA 4.440 4.440 4.476 -0.036 RESID 24 (P): CA 63.300 63.300 62.747 0.553 RESID 24 (P): CB 32.200 32.200 32.291 -0.091 RESID 27 (M): HA 4.350 4.350 4.745 -0.395 RESID 27 (M): C 177.700 177.700 176.970 0.730 RESID 27 (M): CA 58.900 58.900 56.477 2.422 RESID 27 (M): CB 32.800 32.800 34.595 -1.795 RESID 28 (E): N 119.500 119.500 120.970 -1.470 RESID 28 (E): HA 3.810 3.810 4.170 -0.360 RESID 28 (E): C 178.000 178.000 178.173 -0.173 RESID 28 (E): CA 60.200 60.200 59.982 0.218 RESID 28 (E): CB 29.400 29.400 29.312 0.088 RESID 28 (E): H 8.360 8.360 8.206 0.154 RESID 29 (D): N 117.800 117.800 119.063 -1.263 RESID 29 (D): HA 4.480 4.480 4.404 0.076 RESID 29 (D): C 179.100 179.100 179.049 0.051 RESID 29 (D): CA 57.900 57.900 56.962 0.938 RESID 29 (D): CB 42.200 42.200 40.825 1.375 RESID 29 (D): H 8.260 8.260 8.372 -0.112 RESID 30 (H): N 120.400 120.400 118.795 1.605 RESID 30 (H): HA 4.620 4.620 4.204 0.416 RESID 30 (H): C 178.200 178.200 177.829 0.371 RESID 30 (H): CA 58.600 58.600 59.660 -1.060 RESID 30 (H): CB 31.600 31.600 29.855 1.746 RESID 30 (H): H 8.360 8.360 8.153 0.207 RESID 31 (L): N 120.500 120.500 121.553 -1.053 RESID 31 (L): HA 4.050 4.050 4.251 -0.201 RESID 31 (L): C 178.700 178.700 178.207 0.493 RESID 31 (L): CA 58.100 58.100 57.509 0.591 RESID 31 (L): CB 41.300 41.300 41.580 -0.280 RESID 31 (L): H 8.770 8.770 8.378 0.392 RESID 32 (L): N 118.700 118.700 119.751 -1.051 RESID 32 (L): HA 4.080 4.080 4.073 0.007 RESID 32 (L): C 179.300 179.300 178.597 0.703 RESID 32 (L): CA 58.600 58.600 58.426 0.174 RESID 32 (L): CB 41.800 41.800 41.639 0.161 RESID 32 (L): H 8.640 8.640 8.349 0.291 RESID 33 (T): N 117.500 117.500 115.933 1.567 RESID 33 (T): HA 4.690 4.690 4.019 0.671 RESID 33 (T): C 176.000 176.000 176.842 -0.842 RESID 33 (T): CA 68.500 68.500 67.423 1.077 RESID 33 (T): CB 68.000 68.000 68.393 -0.393 RESID 33 (T): H 8.310 8.310 7.737 0.573 RESID 34 (V): N 121.300 121.300 121.710 -0.410 RESID 34 (V): HA 3.710 3.710 3.732 -0.022 RESID 34 (V): C 178.600 178.600 177.666 0.934 RESID 34 (V): CA 66.500 66.500 66.715 -0.215 RESID 34 (V): CB 31.500 31.500 31.742 -0.242 RESID 34 (V): H 8.300 8.300 7.877 0.423 RESID 35 (L): N 119.200 119.200 119.302 -0.102 RESID 35 (L): HA 4.040 4.040 4.105 -0.065 RESID 35 (L): C 179.700 179.700 179.389 0.311 RESID 35 (L): CA 57.900 57.900 57.603 0.297 RESID 35 (L): CB 42.600 42.600 41.445 1.155 RESID 35 (L): H 8.510 8.510 8.329 0.181 RESID 36 (S): N 118.100 118.100 115.621 2.479 RESID 36 (S): HA 4.450 4.450 4.460 -0.010 RESID 36 (S): C 177.400 177.400 176.872 0.528 RESID 36 (S): CA 60.600 60.600 61.364 -0.764 RESID 36 (S): CB 63.600 63.600 62.884 0.716 RESID 36 (S): H 8.590 8.590 7.865 0.725 RESID 37 (V): N 121.100 121.100 119.992 1.108 RESID 37 (V): HA 3.740 3.740 3.804 -0.064 RESID 37 (V): C 179.000 179.000 177.514 1.486 RESID 37 (V): CA 65.900 65.900 65.594 0.306 RESID 37 (V): CB 31.800 31.800 31.784 0.016 RESID 37 (V): H 8.650 8.650 7.712 0.938 RESID 38 (A): N 119.400 119.400 121.930 -2.530 RESID 38 (A): HA 4.240 4.240 4.188 0.052 RESID 38 (A): C 178.100 178.100 179.045 -0.945 RESID 38 (A): CA 54.600 54.600 54.805 -0.205 RESID 38 (A): CB 18.500 18.500 18.877 -0.377 RESID 38 (A): H 8.220 8.220 7.901 0.319 RESID 39 (S): N 108.300 108.300 111.582 -3.282 RESID 39 (S): HA 4.450 4.450 4.435 0.015 RESID 39 (S): C 175.900 175.900 175.776 0.124 RESID 39 (S): CA 59.700 59.700 59.876 -0.176 RESID 39 (S): CB 66.600 66.600 64.393 2.207 RESID 39 (S): H 8.070 8.070 8.011 0.059 RESID 40 (G): N 112.800 112.800 109.379 3.421 RESID 40 (G): C 173.900 173.900 173.930 -0.030 RESID 40 (G): CA 45.900 45.900 45.195 0.705 RESID 40 (G): H 8.290 8.290 8.011 0.279 RESID 41 (V): N 125.300 125.300 118.366 6.934 RESID 41 (V): HA 4.360 4.360 4.538 -0.178 RESID 41 (V): CA 60.100 60.100 59.292 0.808 RESID 41 (V): CB 33.600 33.600 31.935 1.665 RESID 41 (V): H 8.060 8.060 7.726 0.334 RESID 42 (P): HA 4.260 4.260 4.556 -0.296 RESID 42 (P): C 177.200 177.200 178.188 -0.988 RESID 42 (P): CA 63.300 63.300 62.484 0.816 RESID 42 (P): CB 32.700 32.700 32.645 0.055 RESID 43 (K): N 125.300 125.300 119.596 5.704 RESID 43 (K): HA 3.740 3.740 4.018 -0.278 RESID 43 (K): C 178.200 178.200 178.668 -0.468 RESID 43 (K): CA 60.500 60.500 59.840 0.660 RESID 43 (K): CB 32.900 32.900 32.164 0.736 RESID 43 (K): H 8.530 8.530 8.669 -0.139 RESID 44 (E): N 114.600 114.600 117.631 -3.031 RESID 44 (E): HA 4.220 4.220 4.164 0.056 RESID 44 (E): C 177.300 177.300 177.703 -0.403 RESID 44 (E): CA 58.600 58.600 58.647 -0.047 RESID 44 (E): CB 28.600 28.600 28.418 0.182 RESID 44 (E): H 9.250 9.250 8.498 0.752 RESID 45 (E): N 117.600 117.600 116.769 0.831 RESID 45 (E): HA 4.370 4.370 4.238 0.132 RESID 45 (E): C 175.700 175.700 176.792 -1.092 RESID 45 (E): CA 55.900 55.900 56.975 -1.075 RESID 45 (E): CB 29.800 29.800 30.210 -0.410 RESID 45 (E): H 8.030 8.030 7.736 0.294 RESID 46 (I): N 121.600 121.600 119.725 1.875 RESID 46 (I): HA 4.160 4.160 4.222 -0.062 RESID 46 (I): C 174.100 174.100 174.547 -0.447 RESID 46 (I): CA 61.700 61.700 60.840 0.860 RESID 46 (I): CB 39.100 39.100 39.806 -0.706 RESID 46 (I): H 7.690 7.690 7.355 0.335 RESID 47 (S): N 121.200 121.200 117.062 4.138 RESID 47 (S): HA 4.880 4.880 4.796 0.084 RESID 47 (S): C 175.500 175.500 175.534 -0.034 RESID 47 (S): CA 56.200 56.200 56.238 -0.038 RESID 47 (S): CB 66.600 66.600 65.233 1.367 RESID 47 (S): H 8.830 8.830 8.152 0.678 RESID 48 (R): N 120.500 120.500 121.088 -0.588 RESID 48 (R): HA 3.750 3.750 4.411 -0.661 RESID 48 (R): C 175.700 175.700 177.064 -1.364 RESID 48 (R): CA 59.200 59.200 59.153 0.048 RESID 48 (R): CB 29.800 29.800 30.306 -0.506 RESID 48 (R): H 8.980 8.980 8.930 0.050 RESID 49 (D): N 113.700 113.700 117.005 -3.305 RESID 49 (D): HA 4.740 4.740 4.739 0.001 RESID 49 (D): C 176.900 176.900 176.676 0.224 RESID 49 (D): CA 53.800 53.800 54.398 -0.598 RESID 49 (D): CB 41.200 41.200 40.856 0.344 RESID 49 (D): H 7.900 7.900 7.783 0.117 RESID 50 (S): N 118.800 118.800 115.013 3.787 RESID 50 (S): HA 4.270 4.270 4.433 -0.163 RESID 50 (S): C 173.000 173.000 174.645 -1.645 RESID 50 (S): CA 61.400 61.400 59.485 1.915 RESID 50 (S): CB 63.100 63.100 63.359 -0.259 RESID 50 (S): H 7.900 7.900 7.559 0.341 RESID 51 (R): N 123.000 123.000 116.024 6.976 RESID 51 (R): HA 4.750 4.750 3.928 0.822 RESID 51 (R): C 178.000 178.000 175.195 2.805 RESID 51 (R): CA 55.300 55.300 56.870 -1.570 RESID 51 (R): CB 30.200 30.200 29.846 0.354 RESID 51 (R): H 9.090 9.090 7.472 1.618 RESID 52 (M): N 122.900 122.900 120.915 1.985 RESID 52 (M): HA 3.950 3.950 4.680 -0.730 RESID 52 (M): C 179.600 179.600 174.545 5.055 RESID 52 (M): CA 57.700 57.700 53.282 4.418 RESID 52 (M): CB 30.000 30.000 31.749 -1.749 RESID 52 (M): H 8.100 8.100 8.298 -0.198 RESID 53 (E): N 118.000 118.000 125.703 -7.703 RESID 53 (E): HA 4.300 4.300 4.218 0.082 RESID 53 (E): C 177.800 177.800 175.845 1.955 RESID 53 (E): CA 58.400 58.400 57.785 0.615 RESID 53 (E): CB 29.100 29.100 30.765 -1.665 RESID 53 (E): H 9.220 9.220 8.469 0.751 RESID 54 (D): N 118.800 118.800 115.790 3.010 RESID 54 (D): HA 4.740 4.740 4.699 0.041 RESID 54 (D): C 176.500 176.500 177.895 -1.395 RESID 54 (D): CA 55.900 55.900 54.705 1.195 RESID 54 (D): CB 40.600 40.600 41.191 -0.592 RESID 54 (D): H 7.340 7.340 8.473 -1.133 RESID 55 (L): N 120.100 120.100 120.149 -0.049 RESID 55 (L): HA 4.450 4.450 4.193 0.257 RESID 55 (L): C 176.900 176.900 177.229 -0.329 RESID 55 (L): CA 54.800 54.800 56.705 -1.905 RESID 55 (L): CB 42.400 42.400 42.277 0.123 RESID 55 (L): H 7.540 7.540 8.024 -0.484 RESID 56 (A): N 118.800 118.800 115.372 3.428 RESID 56 (A): HA 4.200 4.200 4.359 -0.159 RESID 56 (A): C 176.600 176.600 176.185 0.415 RESID 56 (A): CA 51.800 51.800 52.362 -0.562 RESID 56 (A): CB 16.800 16.800 18.700 -1.900 RESID 56 (A): H 7.900 7.900 7.521 0.379 RESID 57 (F): N 118.200 118.200 119.188 -0.988 RESID 57 (F): HA 4.290 4.290 4.503 -0.213 RESID 57 (F): C 175.300 175.300 174.753 0.547 RESID 57 (F): CA 59.000 59.000 58.303 0.697 RESID 57 (F): CB 39.500 39.500 40.177 -0.677 RESID 57 (F): H 7.490 7.490 7.967 -0.477 RESID 58 (D): N 121.100 121.100 119.144 1.956 RESID 58 (D): HA 4.700 4.700 4.460 0.240 RESID 58 (D): CA 53.100 53.100 54.823 -1.723 RESID 58 (D): CB 42.200 42.200 42.043 0.157 RESID 58 (D): H 7.430 7.430 7.778 -0.348 RESID 59 (S): HA 4.190 4.190 4.055 0.135 RESID 59 (S): C 176.300 176.300 176.073 0.227 RESID 59 (S): CA 61.300 61.300 61.296 0.004 RESID 59 (S): CB 63.000 63.000 63.041 -0.041 RESID 59 (S): H 7.940 7.940 8.707 -0.767 RESID 60 (L): N 124.400 124.400 121.267 3.133 RESID 60 (L): HA 4.280 4.280 4.190 0.090 RESID 60 (L): C 179.500 179.500 178.019 1.481 RESID 60 (L): CA 57.600 57.600 57.678 -0.078 RESID 60 (L): CB 41.100 41.100 42.026 -0.926 RESID 60 (L): H 8.080 8.080 7.614 0.466 RESID 61 (V): N 121.600 121.600 118.380 3.220 RESID 61 (V): HA 3.690 3.690 3.725 -0.035 RESID 61 (V): CA 65.900 65.900 65.572 0.328 RESID 61 (V): CB 32.100 32.100 30.660 1.440 RESID 61 (V): H 7.970 7.970 7.504 0.466 RESID 62 (V): N 119.400 119.400 121.567 -2.167 RESID 62 (V): HA 3.340 3.340 3.694 -0.354 RESID 62 (V): C 177.600 177.600 178.559 -0.959 RESID 62 (V): CA 67.400 67.400 66.238 1.162 RESID 62 (V): CB 31.400 31.400 30.603 0.797 RESID 62 (V): H 7.980 7.980 8.383 -0.403 RESID 63 (S): N 114.900 114.900 116.074 -1.174 RESID 63 (S): HA 4.260 4.260 4.246 0.014 RESID 63 (S): C 177.200 177.200 177.240 -0.040 RESID 63 (S): CA 61.700 61.700 61.546 0.154 RESID 63 (S): CB 62.600 62.600 62.806 -0.206 RESID 63 (S): H 7.930 7.930 7.788 0.142 RESID 64 (E): N 123.000 123.000 122.059 0.941 RESID 64 (E): HA 4.250 4.250 4.140 0.110 RESID 64 (E): C 179.000 179.000 178.600 0.400 RESID 64 (E): CA 59.000 59.000 58.752 0.248 RESID 64 (E): CB 29.400 29.400 29.397 0.003 RESID 64 (E): H 7.890 7.890 7.979 -0.089 RESID 65 (L): N 120.300 120.300 121.132 -0.832 RESID 65 (L): HA 3.920 3.920 4.068 -0.148 RESID 65 (L): C 178.000 178.000 178.288 -0.288 RESID 65 (L): CA 57.900 57.900 58.258 -0.358 RESID 65 (L): CB 42.000 42.000 41.868 0.132 RESID 65 (L): H 8.690 8.690 7.885 0.805 RESID 66 (S): N 113.100 113.100 114.444 -1.344 RESID 66 (S): HA 3.840 3.840 4.171 -0.331 RESID 66 (S): C 178.300 178.300 176.843 1.457 RESID 66 (S): CA 61.600 61.600 61.136 0.464 RESID 66 (S): CB 62.500 62.500 62.995 -0.495 RESID 66 (S): H 8.740 8.740 8.113 0.627 RESID 67 (L): N 121.000 121.000 122.510 -1.510 RESID 67 (L): HA 4.230 4.230 4.032 0.198 RESID 67 (L): C 179.300 179.300 177.946 1.354 RESID 67 (L): CA 58.400 58.400 57.875 0.525 RESID 67 (L): CB 41.900 41.900 42.063 -0.163 RESID 67 (L): H 7.720 7.720 7.526 0.194 RESID 68 (K): N 119.000 119.000 118.450 0.550 RESID 68 (K): HA 4.160 4.160 4.105 0.055 RESID 68 (K): C 179.700 179.700 179.041 0.659 RESID 68 (K): CA 58.800 58.800 59.221 -0.421 RESID 68 (K): CB 32.800 32.800 32.167 0.633 RESID 68 (K): H 8.330 8.330 7.934 0.396 RESID 69 (L): N 119.400 119.400 120.033 -0.633 RESID 69 (L): HA 4.260 4.260 4.220 0.040 RESID 69 (L): C 180.100 180.100 179.392 0.708 RESID 69 (L): CA 58.400 58.400 57.553 0.847 RESID 69 (L): CB 40.700 40.700 41.404 -0.704 RESID 69 (L): H 9.110 9.110 8.622 0.488 RESID 70 (R): N 121.300 121.300 118.915 2.385 RESID 70 (R): HA 4.100 4.100 4.140 -0.040 RESID 70 (R): C 178.800 178.800 178.565 0.235 RESID 70 (R): CA 59.900 59.900 59.269 0.631 RESID 70 (R): CB 30.300 30.300 30.010 0.290 RESID 70 (R): H 7.850 7.850 7.741 0.109 RESID 71 (K): N 118.500 118.500 118.480 0.020 RESID 71 (K): HA 4.140 4.140 4.276 -0.136 RESID 71 (K): C 178.500 178.500 178.485 0.015 RESID 71 (K): CA 59.300 59.300 58.069 1.231 RESID 71 (K): CB 33.600 33.600 32.403 1.197 RESID 71 (K): H 8.480 8.480 7.562 0.918 RESID 72 (E): N 113.300 113.300 118.571 -5.271 RESID 72 (E): HA 4.360 4.360 3.982 0.378 RESID 72 (E): C 177.300 177.300 177.877 -0.577 RESID 72 (E): CA 57.000 57.000 58.627 -1.627 RESID 72 (E): CB 30.100 30.100 29.910 0.190 RESID 72 (E): H 8.850 8.850 8.086 0.764 RESID 73 (F): N 112.100 112.100 115.044 -2.944 RESID 73 (F): HA 4.900 4.900 4.775 0.125 RESID 73 (F): C 175.700 175.700 175.770 -0.070 RESID 73 (F): CA 57.200 57.200 57.432 -0.232 RESID 73 (F): CB 41.200 41.200 40.293 0.907 RESID 73 (F): H 7.220 7.220 7.771 -0.551 RESID 74 (G): N 109.500 109.500 108.100 1.400 RESID 74 (G): C 174.100 174.100 174.371 -0.271 RESID 74 (G): CA 46.700 46.700 45.302 1.398 RESID 74 (G): H 7.570 7.570 8.205 -0.635 RESID 75 (V): N 121.600 121.600 122.482 -0.882 RESID 75 (V): HA 4.060 4.060 4.163 -0.103 RESID 75 (V): C 174.600 174.600 174.856 -0.256 RESID 75 (V): CA 61.900 61.900 62.121 -0.221 RESID 75 (V): CB 32.700 32.700 31.131 1.569 RESID 75 (V): H 7.630 7.630 7.778 -0.148 RESID 76 (T): N 118.700 118.700 120.763 -2.063 RESID 76 (T): HA 4.590 4.590 4.622 -0.032 RESID 76 (T): C 173.200 173.200 174.082 -0.882 RESID 76 (T): CA 59.800 59.800 60.517 -0.717 RESID 76 (T): CB 71.500 71.500 72.062 -0.562 RESID 76 (T): H 8.280 8.280 8.206 0.074 RESID 77 (G): N 110.000 110.000 113.333 -3.333 RESID 77 (G): C 176.500 176.500 175.278 1.222 RESID 77 (G): CA 46.600 46.600 46.007 0.593 RESID 77 (G): H 8.450 8.450 8.699 -0.249 RESID 78 (V): N 111.400 111.400 113.525 -2.125 RESID 78 (V): HA 4.810 4.810 4.230 0.580 RESID 78 (V): C 176.300 176.300 175.798 0.502 RESID 78 (V): CA 59.800 59.800 61.256 -1.456 RESID 78 (V): CB 32.100 32.100 31.742 0.358 RESID 78 (V): H 8.490 8.490 7.643 0.847 RESID 79 (D): N 122.800 122.800 123.269 -0.469 RESID 79 (D): HA 4.140 4.140 4.225 -0.085 RESID 79 (D): C 178.100 178.100 177.721 0.379 RESID 79 (D): CA 58.600 58.600 58.651 -0.051 RESID 79 (D): CB 39.700 39.700 40.156 -0.456 RESID 79 (D): H 8.330 8.330 8.601 -0.271 RESID 80 (D): N 117.100 117.100 118.555 -1.455 RESID 80 (D): HA 4.410 4.410 4.334 0.076 RESID 80 (D): C 178.200 178.200 178.469 -0.269 RESID 80 (D): CA 56.600 56.600 57.750 -1.150 RESID 80 (D): CB 39.800 39.800 40.615 -0.815 RESID 80 (D): H 8.530 8.530 8.641 -0.111 RESID 81 (E): N 119.300 119.300 119.677 -0.377 RESID 81 (E): HA 4.090 4.090 4.119 -0.029 RESID 81 (E): C 180.100 180.100 178.583 1.517 RESID 81 (E): CA 58.900 58.900 58.667 0.233 RESID 81 (E): CB 30.000 30.000 29.522 0.478 RESID 81 (E): H 7.970 7.970 7.555 0.415 RESID 82 (L): N 119.100 119.100 118.354 0.746 RESID 82 (L): HA 3.920 3.920 4.062 -0.142 RESID 82 (L): C 178.200 178.200 178.940 -0.740 RESID 82 (L): CA 57.700 57.700 57.736 -0.036 RESID 82 (L): CB 42.200 42.200 41.761 0.439 RESID 82 (L): H 8.200 8.200 8.132 0.068 RESID 83 (D): N 114.600 114.600 118.538 -3.938 RESID 83 (D): HA 4.470 4.470 4.410 0.059 RESID 83 (D): C 176.800 176.800 177.902 -1.102 RESID 83 (D): CA 56.200 56.200 56.612 -0.412 RESID 83 (D): CB 41.600 41.600 41.337 0.263 RESID 83 (D): H 7.450 7.450 7.665 -0.215 RESID 84 (L): N 115.900 115.900 118.267 -2.367 RESID 84 (L): HA 4.440 4.440 4.187 0.253 RESID 84 (L): C 177.800 177.800 177.365 0.435 RESID 84 (L): CA 54.200 54.200 55.741 -1.541 RESID 84 (L): CB 43.100 43.100 42.213 0.887 RESID 84 (L): H 7.140 7.140 7.364 -0.224 RESID 85 (L): N 119.300 119.300 118.717 0.583 RESID 85 (L): HA 4.150 4.150 4.220 -0.070 RESID 85 (L): C 177.100 177.100 176.912 0.188 RESID 85 (L): CA 55.800 55.800 55.088 0.712 RESID 85 (L): CB 42.800 42.800 41.808 0.992 RESID 85 (L): H 7.130 7.130 7.313 -0.183 RESID 86 (E): N 120.000 120.000 120.158 -0.158 RESID 86 (E): HA 4.550 4.550 4.235 0.315 RESID 86 (E): C 179.100 179.100 176.415 2.685 RESID 86 (E): CA 57.800 57.800 56.967 0.833 RESID 86 (E): CB 32.200 32.200 30.452 1.748 RESID 86 (E): H 9.470 9.470 8.654 0.816 RESID 87 (T): N 109.500 109.500 106.941 2.559 RESID 87 (T): HA 5.300 5.300 4.789 0.511 RESID 87 (T): C 174.600 174.600 175.237 -0.637 RESID 87 (T): CA 59.000 59.000 59.615 -0.615 RESID 87 (T): CB 73.400 73.400 72.526 0.874 RESID 87 (T): H 7.730 7.730 7.569 0.161 RESID 88 (V): N 121.700 121.700 120.608 1.092 RESID 88 (V): HA 3.460 3.460 3.658 -0.198 RESID 88 (V): C 178.200 178.200 177.093 1.107 RESID 88 (V): CA 66.500 66.500 66.066 0.434 RESID 88 (V): CB 30.900 30.900 31.587 -0.688 RESID 88 (V): H 8.340 8.340 8.844 -0.504 RESID 89 (D): N 120.700 120.700 120.442 0.258 RESID 89 (D): HA 4.360 4.360 4.642 -0.282 RESID 89 (D): C 178.300 178.300 178.401 -0.101 RESID 89 (D): CA 58.200 58.200 58.030 0.170 RESID 89 (D): CB 42.100 42.100 40.910 1.190 RESID 89 (D): H 8.540 8.540 8.149 0.391 RESID 90 (E): N 115.900 115.900 118.986 -3.086 RESID 90 (E): HA 3.970 3.970 4.086 -0.116 RESID 90 (E): C 179.900 179.900 179.172 0.728 RESID 90 (E): CA 59.400 59.400 58.974 0.427 RESID 90 (E): CB 30.700 30.700 29.421 1.280 RESID 90 (E): H 7.640 7.640 7.902 -0.262 RESID 91 (L): N 122.300 122.300 121.476 0.824 RESID 91 (L): HA 4.170 4.170 4.014 0.156 RESID 91 (L): C 177.600 177.600 178.422 -0.822 RESID 91 (L): CA 57.700 57.700 57.664 0.036 RESID 91 (L): CB 40.500 40.500 41.396 -0.896 RESID 91 (L): H 7.670 7.670 7.373 0.297 RESID 92 (F): N 119.500 119.500 118.254 1.246 RESID 92 (F): HA 3.980 3.980 4.106 -0.126 RESID 92 (F): C 178.400 178.400 178.392 0.008 RESID 92 (F): CA 60.800 60.800 61.837 -1.036 RESID 92 (F): CB 37.600 37.600 38.126 -0.526 RESID 92 (F): H 8.320 8.320 8.026 0.294 RESID 93 (Q): N 116.900 116.900 118.595 -1.695 RESID 93 (Q): HA 4.090 4.090 4.005 0.085 RESID 93 (Q): C 178.400 178.400 178.505 -0.105 RESID 93 (Q): CA 59.000 59.000 58.697 0.304 RESID 93 (Q): CB 28.800 28.800 28.651 0.149 RESID 93 (Q): H 8.280 8.280 8.103 0.177 RESID 94 (L): N 122.100 122.100 121.751 0.349 RESID 94 (L): HA 4.230 4.230 4.120 0.110 RESID 94 (L): C 178.800 178.800 178.868 -0.068 RESID 94 (L): CA 58.600 58.600 58.056 0.544 RESID 94 (L): CB 42.300 42.300 42.033 0.267 RESID 94 (L): H 7.890 7.890 7.910 -0.020 RESID 95 (V): N 118.800 118.800 118.910 -0.110 RESID 95 (V): HA 3.430 3.430 3.569 -0.139 RESID 95 (V): C 177.600 177.600 178.366 -0.766 RESID 95 (V): CA 67.200 67.200 67.087 0.113 RESID 95 (V): CB 31.100 31.100 31.303 -0.203 RESID 95 (V): H 8.120 8.120 7.742 0.378 RESID 96 (E): N 119.000 119.000 117.977 1.023 RESID 96 (E): HA 4.000 4.000 4.044 -0.044 RESID 96 (E): C 178.900 178.900 179.173 -0.273 RESID 96 (E): CA 59.600 59.600 58.872 0.728 RESID 96 (E): CB 29.500 29.500 28.948 0.552 RESID 96 (E): H 8.330 8.330 7.731 0.599 RESID 97 (K): N 117.900 117.900 120.997 -3.097 RESID 97 (K): HA 4.090 4.090 3.985 0.105 RESID 97 (K): C 176.700 176.700 178.863 -2.163 RESID 97 (K): CA 58.900 58.900 59.529 -0.629 RESID 97 (K): CB 32.800 32.800 32.406 0.394 RESID 97 (K): H 7.970 7.970 8.084 -0.114 RESID 98 (H): N 116.900 116.900 116.331 0.569 RESID 98 (H): HA 4.450 4.450 4.751 -0.301 RESID 98 (H): C 176.700 176.700 176.747 -0.047 RESID 98 (H): CA 58.800 58.800 58.726 0.074 RESID 98 (H): CB 31.800 31.800 30.255 1.545 RESID 98 (H): H 7.830 7.830 7.803 0.027 RESID 99 (R): N 120.500 120.500 119.482 1.018 RESID 99 (R): HA 4.290 4.290 4.161 0.129 RESID 99 (R): C 176.700 176.700 177.696 -0.996 RESID 99 (R): CA 57.400 57.400 58.112 -0.712 RESID 99 (R): CB 30.100 30.100 30.381 -0.281 RESID 99 (R): H 8.250 8.250 7.780 0.470 RESID 100 (A): N 123.600 123.600 120.870 2.730 RESID 100 (A): HA 4.370 4.370 4.313 0.057 RESID 100 (A): C 178.000 178.000 178.072 -0.072 RESID 100 (A): CA 52.900 52.900 53.579 -0.679 RESID 100 (A): CB 19.100 19.100 19.522 -0.422 RESID 100 (A): H 8.140 8.140 7.678 0.462 RESID 101 (A): N 122.800 122.800 121.625 1.175 RESID 101 (A): HA 4.360 4.360 4.296 0.064 RESID 101 (A): C 178.400 178.400 176.323 2.077 RESID 101 (A): CA 52.800 52.800 51.827 0.973 RESID 101 (A): CB 19.200 19.200 18.519 0.681 RESID 101 (A): H 8.110 8.110 7.764 0.346 RESID 102 (G): N 108.300 108.300 110.239 -1.939 RESID 102 (G): C 173.600 173.600 173.278 0.322 RESID 102 (G): CA 45.400 45.400 45.204 0.196 RESID 102 (G): H 8.300 8.300 8.091 0.209 N HA C CA CB H RESID 15 (E): ----- -0.186 ----- 0.159 -1.131 ----- RESID 16 (N): ----- ----- 1.440 ----- ----- ----- RESID 17 (L): ----- 0.355 2.692 0.461 0.478 ----- RESID 18 (Y): ----- -0.146 -0.555 1.218 -1.133 ----- RESID 19 (F): ----- ----- ----- -2.296 ----- ----- RESID 20 (Q): ----- -0.327 ----- -0.396 -0.010 ----- RESID 23 (M): ----- -0.132 ----- 0.651 ----- ----- RESID 24 (P): ----- -0.036 ----- 0.553 -0.091 ----- RESID 27 (M): ----- -0.395 0.730 2.422 -1.795 ----- RESID 28 (E): -1.470 -0.360 -0.173 0.218 0.088 0.154 RESID 29 (D): -1.263 0.076 0.051 0.938 1.375 -0.112 RESID 30 (H): 1.605 0.416 0.371 -1.060 1.746 0.207 RESID 31 (L): -1.053 -0.201 0.493 0.591 -0.280 0.392 RESID 32 (L): -1.051 0.007 0.703 0.174 0.161 0.291 RESID 33 (T): 1.567 0.671 -0.842 1.077 -0.393 0.573 RESID 34 (V): -0.410 -0.022 0.934 -0.215 -0.242 0.423 RESID 35 (L): -0.102 -0.065 0.311 0.297 1.155 0.181 RESID 36 (S): 2.479 -0.010 0.528 -0.764 0.716 0.725 RESID 37 (V): 1.108 -0.064 1.486 0.306 0.016 0.938 RESID 38 (A): -2.530 0.052 -0.945 -0.205 -0.377 0.319 RESID 39 (S): -3.282 0.015 0.124 -0.176 2.207 0.059 RESID 40 (G): 3.421 ----- -0.030 0.705 ----- 0.279 RESID 41 (V): 6.934 -0.178 ----- 0.808 1.665 0.334 RESID 42 (P): ----- -0.296 -0.988 0.816 0.055 ----- RESID 43 (K): 5.704 -0.278 -0.468 0.660 0.736 -0.139 RESID 44 (E): -3.031 0.056 -0.403 -0.047 0.182 0.752 RESID 45 (E): 0.831 0.132 -1.092 -1.075 -0.410 0.294 RESID 46 (I): 1.875 -0.062 -0.447 0.860 -0.706 0.335 RESID 47 (S): 4.138 0.084 -0.034 -0.038 1.367 0.678 RESID 48 (R): -0.588 -0.661 -1.364 0.048 -0.506 0.050 RESID 49 (D): -3.305 0.001 0.224 -0.598 0.344 0.117 RESID 50 (S): 3.787 -0.163 -1.645 1.915 -0.259 0.341 RESID 51 (R): 6.976 0.822 2.805 -1.570 0.354 1.618 RESID 52 (M): 1.985 -0.730 5.055 4.418 -1.749 -0.198 RESID 53 (E): -7.703 0.082 1.955 0.615 -1.665 0.751 RESID 54 (D): 3.010 0.041 -1.395 1.195 -0.592 -1.133 RESID 55 (L): -0.049 0.257 -0.329 -1.905 0.123 -0.484 RESID 56 (A): 3.428 -0.159 0.415 -0.562 -1.900 0.379 RESID 57 (F): -0.988 -0.213 0.547 0.697 -0.677 -0.477 RESID 58 (D): 1.956 0.240 ----- -1.723 0.157 -0.348 RESID 59 (S): ----- 0.135 0.227 0.004 -0.041 -0.767 RESID 60 (L): 3.133 0.090 1.481 -0.078 -0.926 0.466 RESID 61 (V): 3.220 -0.035 ----- 0.328 1.440 0.466 RESID 62 (V): -2.167 -0.354 -0.959 1.162 0.797 -0.403 RESID 63 (S): -1.174 0.014 -0.040 0.154 -0.206 0.142 RESID 64 (E): 0.941 0.110 0.400 0.248 0.003 -0.089 RESID 65 (L): -0.832 -0.148 -0.288 -0.358 0.132 0.805 RESID 66 (S): -1.344 -0.331 1.457 0.464 -0.495 0.627 RESID 67 (L): -1.510 0.198 1.354 0.525 -0.163 0.194 RESID 68 (K): 0.550 0.055 0.659 -0.421 0.633 0.396 RESID 69 (L): -0.633 0.040 0.708 0.847 -0.704 0.488 RESID 70 (R): 2.385 -0.040 0.235 0.631 0.290 0.109 RESID 71 (K): 0.020 -0.136 0.015 1.231 1.197 0.918 RESID 72 (E): -5.271 0.378 -0.577 -1.627 0.190 0.764 RESID 73 (F): -2.944 0.125 -0.070 -0.232 0.907 -0.551 RESID 74 (G): 1.400 ----- -0.271 1.398 ----- -0.635 RESID 75 (V): -0.882 -0.103 -0.256 -0.221 1.569 -0.148 RESID 76 (T): -2.063 -0.032 -0.882 -0.717 -0.562 0.074 RESID 77 (G): -3.333 ----- 1.222 0.593 ----- -0.249 RESID 78 (V): -2.125 0.580 0.502 -1.456 0.358 0.847 RESID 79 (D): -0.469 -0.085 0.379 -0.051 -0.456 -0.271 RESID 80 (D): -1.455 0.076 -0.269 -1.150 -0.815 -0.111 RESID 81 (E): -0.377 -0.029 1.517 0.233 0.478 0.415 RESID 82 (L): 0.746 -0.142 -0.740 -0.036 0.439 0.068 RESID 83 (D): -3.938 0.059 -1.102 -0.412 0.263 -0.215 RESID 84 (L): -2.367 0.253 0.435 -1.541 0.887 -0.224 RESID 85 (L): 0.583 -0.070 0.188 0.712 0.992 -0.183 RESID 86 (E): -0.158 0.315 2.685 0.833 1.748 0.816 RESID 87 (T): 2.559 0.511 -0.637 -0.615 0.874 0.161 RESID 88 (V): 1.092 -0.198 1.107 0.434 -0.688 -0.504 RESID 89 (D): 0.258 -0.282 -0.101 0.170 1.190 0.391 RESID 90 (E): -3.086 -0.116 0.728 0.427 1.280 -0.262 RESID 91 (L): 0.824 0.156 -0.822 0.036 -0.896 0.297 RESID 92 (F): 1.246 -0.126 0.008 -1.036 -0.526 0.294 RESID 93 (Q): -1.695 0.085 -0.105 0.304 0.149 0.177 RESID 94 (L): 0.349 0.110 -0.068 0.544 0.267 -0.020 RESID 95 (V): -0.110 -0.139 -0.766 0.113 -0.203 0.378 RESID 96 (E): 1.023 -0.044 -0.273 0.728 0.552 0.599 RESID 97 (K): -3.097 0.105 -2.163 -0.629 0.394 -0.114 RESID 98 (H): 0.569 -0.301 -0.047 0.074 1.545 0.027 RESID 99 (R): 1.018 0.129 -0.996 -0.712 -0.281 0.470 RESID 100 (A): 2.730 0.057 -0.072 -0.679 -0.422 0.462 RESID 101 (A): 1.175 0.064 2.077 0.973 0.681 0.346 RESID 102 (G): -1.939 ----- 0.322 0.196 ----- 0.209 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 73 Average Difference: -0.094 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 87 Average Difference: -0.017 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 76 Average Difference: -0.215 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 84 Average Difference: -0.135 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 78 Average Difference: -0.122 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 74 Average Difference: -0.189 +/- 0.454 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.594 -0.244 RESID 14 (R): CA 56.300 56.300 54.034 2.266 RESID 14 (R): CB 30.700 30.700 31.482 -0.782 RESID 15 (E): HA 4.240 4.240 4.289 -0.049 RESID 15 (E): CA 57.100 57.100 57.215 -0.115 RESID 15 (E): CB 29.900 29.900 28.577 1.323 RESID 16 (N): C 175.100 175.100 174.219 0.881 RESID 17 (L): HA 4.240 4.240 4.465 -0.225 RESID 17 (L): C 177.000 177.000 175.989 1.011 RESID 17 (L): CA 55.500 55.500 55.016 0.484 RESID 17 (L): CB 42.200 42.200 40.500 1.700 RESID 18 (Y): HA 4.550 4.550 4.726 -0.176 RESID 18 (Y): C 175.600 175.600 174.782 0.818 RESID 18 (Y): CA 57.800 57.800 56.522 1.278 RESID 18 (Y): CB 38.600 38.600 37.786 0.814 RESID 19 (F): CA 57.800 57.800 59.590 -1.790 RESID 20 (Q): HA 4.260 4.260 4.422 -0.162 RESID 20 (Q): CA 56.000 56.000 55.367 0.633 RESID 20 (Q): CB 29.200 29.200 30.443 -1.243 RESID 23 (M): HA 4.740 4.740 4.764 -0.024 RESID 23 (M): CA 53.200 53.200 52.670 0.530 RESID 24 (P): HA 4.440 4.440 4.354 0.086 RESID 24 (P): CA 63.300 63.300 63.142 0.158 RESID 24 (P): CB 32.200 32.200 32.089 0.111 RESID 27 (M): HA 4.350 4.350 4.635 -0.285 RESID 27 (M): C 177.700 177.700 178.125 -0.425 RESID 27 (M): CA 58.900 58.900 58.510 0.390 RESID 27 (M): CB 32.800 32.800 32.988 -0.188 RESID 28 (E): N 119.500 119.500 120.703 -1.203 RESID 28 (E): HA 3.810 3.810 4.421 -0.611 RESID 28 (E): C 178.000 178.000 178.586 -0.586 RESID 28 (E): CA 60.200 60.200 59.929 0.271 RESID 28 (E): CB 29.400 29.400 29.241 0.159 RESID 28 (E): H 8.360 8.360 8.509 -0.149 RESID 29 (D): N 117.800 117.800 118.372 -0.572 RESID 29 (D): HA 4.480 4.480 4.509 -0.029 RESID 29 (D): C 179.100 179.100 178.735 0.365 RESID 29 (D): CA 57.900 57.900 56.800 1.100 RESID 29 (D): CB 42.200 42.200 40.644 1.556 RESID 29 (D): H 8.260 8.260 8.563 -0.303 RESID 30 (H): N 120.400 120.400 119.638 0.762 RESID 30 (H): HA 4.620 4.620 4.400 0.220 RESID 30 (H): C 178.200 178.200 178.311 -0.111 RESID 30 (H): CA 58.600 58.600 59.111 -0.511 RESID 30 (H): CB 31.600 31.600 30.066 1.534 RESID 30 (H): H 8.360 8.360 7.897 0.463 RESID 31 (L): N 120.500 120.500 119.987 0.513 RESID 31 (L): HA 4.050 4.050 3.940 0.110 RESID 31 (L): C 178.700 178.700 178.467 0.233 RESID 31 (L): CA 58.100 58.100 57.587 0.513 RESID 31 (L): CB 41.300 41.300 41.488 -0.188 RESID 31 (L): H 8.770 8.770 8.260 0.510 RESID 32 (L): N 118.700 118.700 119.967 -1.267 RESID 32 (L): HA 4.080 4.080 4.065 0.015 RESID 32 (L): C 179.300 179.300 178.844 0.456 RESID 32 (L): CA 58.600 58.600 58.161 0.439 RESID 32 (L): CB 41.800 41.800 41.867 -0.067 RESID 32 (L): H 8.640 8.640 7.881 0.759 RESID 33 (T): N 117.500 117.500 115.864 1.636 RESID 33 (T): HA 4.690 4.690 4.001 0.689 RESID 33 (T): C 176.000 176.000 176.090 -0.090 RESID 33 (T): CA 68.500 68.500 67.303 1.197 RESID 33 (T): CB 68.000 68.000 69.012 -1.012 RESID 33 (T): H 8.310 8.310 8.194 0.116 RESID 34 (V): N 121.300 121.300 122.498 -1.198 RESID 34 (V): HA 3.710 3.710 3.834 -0.124 RESID 34 (V): C 178.600 178.600 176.928 1.672 RESID 34 (V): CA 66.500 66.500 65.069 1.431 RESID 34 (V): CB 31.500 31.500 31.366 0.135 RESID 34 (V): H 8.300 8.300 8.060 0.240 RESID 35 (L): N 119.200 119.200 119.365 -0.165 RESID 35 (L): HA 4.040 4.040 4.013 0.027 RESID 35 (L): C 179.700 179.700 179.375 0.325 RESID 35 (L): CA 57.900 57.900 57.866 0.034 RESID 35 (L): CB 42.600 42.600 41.177 1.423 RESID 35 (L): H 8.510 8.510 7.653 0.857 RESID 36 (S): N 118.100 118.100 114.680 3.420 RESID 36 (S): HA 4.450 4.450 4.149 0.301 RESID 36 (S): C 177.400 177.400 176.443 0.957 RESID 36 (S): CA 60.600 60.600 61.438 -0.838 RESID 36 (S): CB 63.600 63.600 62.951 0.649 RESID 36 (S): H 8.590 8.590 7.584 1.006 RESID 37 (V): N 121.100 121.100 120.442 0.658 RESID 37 (V): HA 3.740 3.740 3.707 0.033 RESID 37 (V): C 179.000 179.000 178.363 0.637 RESID 37 (V): CA 65.900 65.900 65.740 0.160 RESID 37 (V): CB 31.800 31.800 31.369 0.431 RESID 37 (V): H 8.650 8.650 8.098 0.552 RESID 38 (A): N 119.400 119.400 121.602 -2.202 RESID 38 (A): HA 4.240 4.240 4.138 0.102 RESID 38 (A): C 178.100 178.100 179.300 -1.200 RESID 38 (A): CA 54.600 54.600 54.809 -0.209 RESID 38 (A): CB 18.500 18.500 18.633 -0.133 RESID 38 (A): H 8.220 8.220 7.834 0.386 RESID 39 (S): N 108.300 108.300 112.742 -4.442 RESID 39 (S): HA 4.450 4.450 4.404 0.046 RESID 39 (S): C 175.900 175.900 175.649 0.251 RESID 39 (S): CA 59.700 59.700 59.962 -0.262 RESID 39 (S): CB 66.600 66.600 63.992 2.608 RESID 39 (S): H 8.070 8.070 7.736 0.334 RESID 40 (G): N 112.800 112.800 108.592 4.208 RESID 40 (G): C 173.900 173.900 174.376 -0.476 RESID 40 (G): CA 45.900 45.900 45.711 0.189 RESID 40 (G): H 8.290 8.290 7.732 0.558 RESID 41 (V): N 125.300 125.300 118.130 7.170 RESID 41 (V): HA 4.360 4.360 4.620 -0.260 RESID 41 (V): CA 60.100 60.100 58.768 1.332 RESID 41 (V): CB 33.600 33.600 31.758 1.842 RESID 41 (V): H 8.060 8.060 7.529 0.531 RESID 42 (P): HA 4.260 4.260 4.469 -0.209 RESID 42 (P): C 177.200 177.200 177.579 -0.379 RESID 42 (P): CA 63.300 63.300 63.132 0.168 RESID 42 (P): CB 32.700 32.700 32.191 0.509 RESID 43 (K): N 125.300 125.300 122.681 2.619 RESID 43 (K): HA 3.740 3.740 4.014 -0.274 RESID 43 (K): C 178.200 178.200 178.426 -0.226 RESID 43 (K): CA 60.500 60.500 59.068 1.432 RESID 43 (K): CB 32.900 32.900 32.420 0.480 RESID 43 (K): H 8.530 8.530 8.681 -0.151 RESID 44 (E): N 114.600 114.600 118.692 -4.092 RESID 44 (E): HA 4.220 4.220 4.119 0.101 RESID 44 (E): C 177.300 177.300 177.435 -0.135 RESID 44 (E): CA 58.600 58.600 58.609 -0.010 RESID 44 (E): CB 28.600 28.600 28.919 -0.319 RESID 44 (E): H 9.250 9.250 8.660 0.590 RESID 45 (E): N 117.600 117.600 116.372 1.228 RESID 45 (E): HA 4.370 4.370 4.220 0.150 RESID 45 (E): C 175.700 175.700 176.501 -0.801 RESID 45 (E): CA 55.900 55.900 56.947 -1.048 RESID 45 (E): CB 29.800 29.800 30.167 -0.367 RESID 45 (E): H 8.030 8.030 7.651 0.379 RESID 46 (I): N 121.600 121.600 119.506 2.094 RESID 46 (I): HA 4.160 4.160 4.225 -0.065 RESID 46 (I): C 174.100 174.100 174.608 -0.508 RESID 46 (I): CA 61.700 61.700 60.670 1.030 RESID 46 (I): CB 39.100 39.100 39.196 -0.096 RESID 46 (I): H 7.690 7.690 7.494 0.196 RESID 47 (S): N 121.200 121.200 120.445 0.755 RESID 47 (S): HA 4.880 4.880 4.855 0.025 RESID 47 (S): C 175.500 175.500 175.506 -0.006 RESID 47 (S): CA 56.200 56.200 55.861 0.339 RESID 47 (S): CB 66.600 66.600 64.875 1.725 RESID 47 (S): H 8.830 8.830 8.278 0.552 RESID 48 (R): N 120.500 120.500 120.294 0.206 RESID 48 (R): HA 3.750 3.750 4.392 -0.642 RESID 48 (R): C 175.700 175.700 176.458 -0.758 RESID 48 (R): CA 59.200 59.200 58.888 0.312 RESID 48 (R): CB 29.800 29.800 30.002 -0.202 RESID 48 (R): H 8.980 8.980 8.727 0.253 RESID 49 (D): N 113.700 113.700 116.499 -2.799 RESID 49 (D): HA 4.740 4.740 4.583 0.157 RESID 49 (D): C 176.900 176.900 176.448 0.452 RESID 49 (D): CA 53.800 53.800 54.221 -0.422 RESID 49 (D): CB 41.200 41.200 40.458 0.742 RESID 49 (D): H 7.900 7.900 8.067 -0.167 RESID 50 (S): N 118.800 118.800 116.353 2.447 RESID 50 (S): HA 4.270 4.270 4.488 -0.218 RESID 50 (S): C 173.000 173.000 174.030 -1.030 RESID 50 (S): CA 61.400 61.400 59.312 2.088 RESID 50 (S): CB 63.100 63.100 64.329 -1.229 RESID 50 (S): H 7.900 7.900 7.373 0.527 RESID 51 (R): N 123.000 123.000 120.228 2.772 RESID 51 (R): HA 4.750 4.750 4.667 0.083 RESID 51 (R): C 178.000 178.000 176.000 2.000 RESID 51 (R): CA 55.300 55.300 54.655 0.645 RESID 51 (R): CB 30.200 30.200 31.444 -1.244 RESID 51 (R): H 9.090 9.090 8.484 0.606 RESID 52 (M): N 122.900 122.900 123.122 -0.222 RESID 52 (M): HA 3.950 3.950 4.669 -0.719 RESID 52 (M): C 179.600 179.600 175.461 4.139 RESID 52 (M): CA 57.700 57.700 55.628 2.072 RESID 52 (M): CB 30.000 30.000 30.943 -0.943 RESID 52 (M): H 8.100 8.100 8.641 -0.541 RESID 53 (E): N 118.000 118.000 124.555 -6.555 RESID 53 (E): HA 4.300 4.300 4.072 0.228 RESID 53 (E): C 177.800 177.800 177.260 0.540 RESID 53 (E): CA 58.400 58.400 58.701 -0.301 RESID 53 (E): CB 29.100 29.100 30.019 -0.919 RESID 53 (E): H 9.220 9.220 7.792 1.428 RESID 54 (D): N 118.800 118.800 117.876 0.924 RESID 54 (D): HA 4.740 4.740 4.563 0.177 RESID 54 (D): C 176.500 176.500 176.377 0.123 RESID 54 (D): CA 55.900 55.900 55.375 0.525 RESID 54 (D): CB 40.600 40.600 41.170 -0.570 RESID 54 (D): H 7.340 7.340 8.612 -1.272 RESID 55 (L): N 120.100 120.100 119.311 0.789 RESID 55 (L): HA 4.450 4.450 4.355 0.095 RESID 55 (L): C 176.900 176.900 177.265 -0.365 RESID 55 (L): CA 54.800 54.800 54.773 0.027 RESID 55 (L): CB 42.400 42.400 42.266 0.134 RESID 55 (L): H 7.540 7.540 7.610 -0.070 RESID 56 (A): N 118.800 118.800 127.340 -8.540 RESID 56 (A): HA 4.200 4.200 3.914 0.286 RESID 56 (A): C 176.600 176.600 176.555 0.045 RESID 56 (A): CA 51.800 51.800 54.463 -2.663 RESID 56 (A): CB 16.800 16.800 16.729 0.071 RESID 56 (A): H 7.900 7.900 8.659 -0.759 RESID 57 (F): N 118.200 118.200 119.905 -1.705 RESID 57 (F): HA 4.290 4.290 4.262 0.028 RESID 57 (F): C 175.300 175.300 175.588 -0.288 RESID 57 (F): CA 59.000 59.000 59.489 -0.489 RESID 57 (F): CB 39.500 39.500 39.585 -0.085 RESID 57 (F): H 7.490 7.490 7.735 -0.245 RESID 58 (D): N 121.100 121.100 118.327 2.773 RESID 58 (D): HA 4.700 4.700 4.405 0.295 RESID 58 (D): CA 53.100 53.100 54.541 -1.441 RESID 58 (D): CB 42.200 42.200 42.167 0.033 RESID 58 (D): H 7.430 7.430 8.039 -0.609 RESID 59 (S): HA 4.190 4.190 4.075 0.115 RESID 59 (S): C 176.300 176.300 176.139 0.161 RESID 59 (S): CA 61.300 61.300 61.624 -0.324 RESID 59 (S): CB 63.000 63.000 63.055 -0.055 RESID 59 (S): H 7.940 7.940 8.744 -0.804 RESID 60 (L): N 124.400 124.400 122.634 1.766 RESID 60 (L): HA 4.280 4.280 4.150 0.130 RESID 60 (L): C 179.500 179.500 177.812 1.688 RESID 60 (L): CA 57.600 57.600 57.606 -0.006 RESID 60 (L): CB 41.100 41.100 42.026 -0.926 RESID 60 (L): H 8.080 8.080 7.631 0.449 RESID 61 (V): N 121.600 121.600 119.154 2.446 RESID 61 (V): HA 3.690 3.690 3.588 0.102 RESID 61 (V): CA 65.900 65.900 66.535 -0.635 RESID 61 (V): CB 32.100 32.100 31.689 0.411 RESID 61 (V): H 7.970 7.970 7.414 0.556 RESID 62 (V): N 119.400 119.400 120.022 -0.622 RESID 62 (V): HA 3.340 3.340 3.495 -0.155 RESID 62 (V): C 177.600 177.600 177.601 -0.001 RESID 62 (V): CA 67.400 67.400 67.051 0.349 RESID 62 (V): CB 31.400 31.400 31.236 0.164 RESID 62 (V): H 7.980 7.980 8.613 -0.633 RESID 63 (S): N 114.900 114.900 116.441 -1.541 RESID 63 (S): HA 4.260 4.260 4.130 0.130 RESID 63 (S): C 177.200 177.200 176.775 0.425 RESID 63 (S): CA 61.700 61.700 62.088 -0.388 RESID 63 (S): CB 62.600 62.600 62.881 -0.281 RESID 63 (S): H 7.930 7.930 7.856 0.074 RESID 64 (E): N 123.000 123.000 121.931 1.069 RESID 64 (E): HA 4.250 4.250 4.114 0.136 RESID 64 (E): C 179.000 179.000 178.852 0.148 RESID 64 (E): CA 59.000 59.000 58.800 0.200 RESID 64 (E): CB 29.400 29.400 29.434 -0.034 RESID 64 (E): H 7.890 7.890 7.655 0.235 RESID 65 (L): N 120.300 120.300 120.780 -0.480 RESID 65 (L): HA 3.920 3.920 4.044 -0.124 RESID 65 (L): C 178.000 178.000 178.222 -0.222 RESID 65 (L): CA 57.900 57.900 58.087 -0.187 RESID 65 (L): CB 42.000 42.000 41.774 0.226 RESID 65 (L): H 8.690 8.690 8.219 0.471 RESID 66 (S): N 113.100 113.100 115.869 -2.769 RESID 66 (S): HA 3.840 3.840 4.154 -0.314 RESID 66 (S): C 178.300 178.300 176.933 1.367 RESID 66 (S): CA 61.600 61.600 61.785 -0.185 RESID 66 (S): CB 62.500 62.500 62.720 -0.220 RESID 66 (S): H 8.740 8.740 8.240 0.500 RESID 67 (L): N 121.000 121.000 122.903 -1.903 RESID 67 (L): HA 4.230 4.230 3.998 0.232 RESID 67 (L): C 179.300 179.300 179.023 0.277 RESID 67 (L): CA 58.400 58.400 57.673 0.727 RESID 67 (L): CB 41.900 41.900 41.560 0.340 RESID 67 (L): H 7.720 7.720 7.607 0.113 RESID 68 (K): N 119.000 119.000 119.283 -0.283 RESID 68 (K): HA 4.160 4.160 4.093 0.067 RESID 68 (K): C 179.700 179.700 179.393 0.307 RESID 68 (K): CA 58.800 58.800 58.749 0.051 RESID 68 (K): CB 32.800 32.800 32.051 0.749 RESID 68 (K): H 8.330 8.330 7.704 0.626 RESID 69 (L): N 119.400 119.400 119.417 -0.017 RESID 69 (L): HA 4.260 4.260 4.288 -0.028 RESID 69 (L): C 180.100 180.100 178.951 1.149 RESID 69 (L): CA 58.400 58.400 57.588 0.812 RESID 69 (L): CB 40.700 40.700 41.426 -0.726 RESID 69 (L): H 9.110 9.110 8.261 0.849 RESID 70 (R): N 121.300 121.300 118.870 2.430 RESID 70 (R): HA 4.100 4.100 4.093 0.007 RESID 70 (R): C 178.800 178.800 178.670 0.130 RESID 70 (R): CA 59.900 59.900 59.388 0.512 RESID 70 (R): CB 30.300 30.300 30.147 0.153 RESID 70 (R): H 7.850 7.850 7.990 -0.140 RESID 71 (K): N 118.500 118.500 118.129 0.371 RESID 71 (K): HA 4.140 4.140 4.277 -0.137 RESID 71 (K): C 178.500 178.500 178.675 -0.175 RESID 71 (K): CA 59.300 59.300 57.864 1.436 RESID 71 (K): CB 33.600 33.600 32.136 1.464 RESID 71 (K): H 8.480 8.480 7.512 0.968 RESID 72 (E): N 113.300 113.300 118.838 -5.538 RESID 72 (E): HA 4.360 4.360 3.967 0.393 RESID 72 (E): C 177.300 177.300 178.110 -0.810 RESID 72 (E): CA 57.000 57.000 58.771 -1.771 RESID 72 (E): CB 30.100 30.100 29.679 0.421 RESID 72 (E): H 8.850 8.850 7.990 0.860 RESID 73 (F): N 112.100 112.100 115.264 -3.164 RESID 73 (F): HA 4.900 4.900 4.600 0.300 RESID 73 (F): C 175.700 175.700 175.954 -0.254 RESID 73 (F): CA 57.200 57.200 58.139 -0.939 RESID 73 (F): CB 41.200 41.200 39.979 1.221 RESID 73 (F): H 7.220 7.220 7.602 -0.382 RESID 74 (G): N 109.500 109.500 106.768 2.732 RESID 74 (G): C 174.100 174.100 174.570 -0.470 RESID 74 (G): CA 46.700 46.700 45.078 1.622 RESID 74 (G): H 7.570 7.570 7.782 -0.212 RESID 75 (V): N 121.600 121.600 123.057 -1.457 RESID 75 (V): HA 4.060 4.060 3.948 0.112 RESID 75 (V): C 174.600 174.600 175.378 -0.778 RESID 75 (V): CA 61.900 61.900 63.020 -1.120 RESID 75 (V): CB 32.700 32.700 30.785 1.915 RESID 75 (V): H 7.630 7.630 7.738 -0.108 RESID 76 (T): N 118.700 118.700 121.976 -3.276 RESID 76 (T): HA 4.590 4.590 4.522 0.068 RESID 76 (T): C 173.200 173.200 174.791 -1.591 RESID 76 (T): CA 59.800 59.800 60.807 -1.007 RESID 76 (T): CB 71.500 71.500 70.901 0.599 RESID 76 (T): H 8.280 8.280 7.754 0.526 RESID 77 (G): N 110.000 110.000 113.071 -3.071 RESID 77 (G): C 176.500 176.500 175.030 1.470 RESID 77 (G): CA 46.600 46.600 45.761 0.839 RESID 77 (G): H 8.450 8.450 8.716 -0.266 RESID 78 (V): N 111.400 111.400 113.808 -2.408 RESID 78 (V): HA 4.810 4.810 4.437 0.373 RESID 78 (V): C 176.300 176.300 175.682 0.618 RESID 78 (V): CA 59.800 59.800 60.589 -0.789 RESID 78 (V): CB 32.100 32.100 32.102 -0.002 RESID 78 (V): H 8.490 8.490 7.754 0.736 RESID 79 (D): N 122.800 122.800 122.288 0.512 RESID 79 (D): HA 4.140 4.140 4.224 -0.084 RESID 79 (D): C 178.100 178.100 178.059 0.041 RESID 79 (D): CA 58.600 58.600 58.930 -0.330 RESID 79 (D): CB 39.700 39.700 40.440 -0.740 RESID 79 (D): H 8.330 8.330 8.213 0.117 RESID 80 (D): N 117.100 117.100 118.240 -1.140 RESID 80 (D): HA 4.410 4.410 4.336 0.074 RESID 80 (D): C 178.200 178.200 177.994 0.206 RESID 80 (D): CA 56.600 56.600 57.088 -0.488 RESID 80 (D): CB 39.800 39.800 40.873 -1.073 RESID 80 (D): H 8.530 8.530 8.639 -0.109 RESID 81 (E): N 119.300 119.300 119.595 -0.295 RESID 81 (E): HA 4.090 4.090 4.133 -0.043 RESID 81 (E): C 180.100 180.100 178.629 1.471 RESID 81 (E): CA 58.900 58.900 58.804 0.096 RESID 81 (E): CB 30.000 30.000 29.382 0.618 RESID 81 (E): H 7.970 7.970 8.294 -0.324 RESID 82 (L): N 119.100 119.100 118.362 0.738 RESID 82 (L): HA 3.920 3.920 4.043 -0.123 RESID 82 (L): C 178.200 178.200 178.685 -0.485 RESID 82 (L): CA 57.700 57.700 57.504 0.196 RESID 82 (L): CB 42.200 42.200 41.841 0.359 RESID 82 (L): H 8.200 8.200 7.876 0.324 RESID 83 (D): N 114.600 114.600 118.308 -3.708 RESID 83 (D): HA 4.470 4.470 4.332 0.138 RESID 83 (D): C 176.800 176.800 177.843 -1.043 RESID 83 (D): CA 56.200 56.200 56.471 -0.271 RESID 83 (D): CB 41.600 41.600 41.107 0.493 RESID 83 (D): H 7.450 7.450 7.636 -0.186 RESID 84 (L): N 115.900 115.900 118.196 -2.296 RESID 84 (L): HA 4.440 4.440 4.237 0.203 RESID 84 (L): C 177.800 177.800 177.466 0.334 RESID 84 (L): CA 54.200 54.200 55.424 -1.224 RESID 84 (L): CB 43.100 43.100 42.384 0.716 RESID 84 (L): H 7.140 7.140 7.365 -0.225 RESID 85 (L): N 119.300 119.300 118.860 0.440 RESID 85 (L): HA 4.150 4.150 4.183 -0.033 RESID 85 (L): C 177.100 177.100 176.679 0.421 RESID 85 (L): CA 55.800 55.800 55.425 0.375 RESID 85 (L): CB 42.800 42.800 42.439 0.361 RESID 85 (L): H 7.130 7.130 7.340 -0.210 RESID 86 (E): N 120.000 120.000 120.177 -0.177 RESID 86 (E): HA 4.550 4.550 4.332 0.218 RESID 86 (E): C 179.100 179.100 175.734 3.366 RESID 86 (E): CA 57.800 57.800 56.836 0.964 RESID 86 (E): CB 32.200 32.200 31.303 0.897 RESID 86 (E): H 9.470 9.470 8.462 1.008 RESID 87 (T): N 109.500 109.500 109.742 -0.242 RESID 87 (T): HA 5.300 5.300 4.561 0.739 RESID 87 (T): C 174.600 174.600 175.644 -1.044 RESID 87 (T): CA 59.000 59.000 59.980 -0.980 RESID 87 (T): CB 73.400 73.400 71.319 2.081 RESID 87 (T): H 7.730 7.730 7.385 0.345 RESID 88 (V): N 121.700 121.700 122.303 -0.603 RESID 88 (V): HA 3.460 3.460 3.759 -0.299 RESID 88 (V): C 178.200 178.200 177.278 0.922 RESID 88 (V): CA 66.500 66.500 65.536 0.964 RESID 88 (V): CB 30.900 30.900 30.877 0.023 RESID 88 (V): H 8.340 8.340 8.414 -0.074 RESID 89 (D): N 120.700 120.700 119.736 0.964 RESID 89 (D): HA 4.360 4.360 4.510 -0.150 RESID 89 (D): C 178.300 178.300 178.232 0.068 RESID 89 (D): CA 58.200 58.200 58.174 0.026 RESID 89 (D): CB 42.100 42.100 41.006 1.094 RESID 89 (D): H 8.540 8.540 8.198 0.342 RESID 90 (E): N 115.900 115.900 118.913 -3.013 RESID 90 (E): HA 3.970 3.970 4.110 -0.140 RESID 90 (E): C 179.900 179.900 179.102 0.798 RESID 90 (E): CA 59.400 59.400 58.832 0.568 RESID 90 (E): CB 30.700 30.700 29.430 1.270 RESID 90 (E): H 7.640 7.640 7.696 -0.056 RESID 91 (L): N 122.300 122.300 121.898 0.402 RESID 91 (L): HA 4.170 4.170 3.954 0.216 RESID 91 (L): C 177.600 177.600 178.394 -0.794 RESID 91 (L): CA 57.700 57.700 57.993 -0.293 RESID 91 (L): CB 40.500 40.500 41.457 -0.957 RESID 91 (L): H 7.670 7.670 7.437 0.233 RESID 92 (F): N 119.500 119.500 117.798 1.702 RESID 92 (F): HA 3.980 3.980 3.980 -0.000 RESID 92 (F): C 178.400 178.400 178.147 0.253 RESID 92 (F): CA 60.800 60.800 62.617 -1.817 RESID 92 (F): CB 37.600 37.600 38.350 -0.750 RESID 92 (F): H 8.320 8.320 7.979 0.341 RESID 93 (Q): N 116.900 116.900 118.562 -1.662 RESID 93 (Q): HA 4.090 4.090 3.973 0.117 RESID 93 (Q): C 178.400 178.400 178.400 0.000 RESID 93 (Q): CA 59.000 59.000 58.841 0.159 RESID 93 (Q): CB 28.800 28.800 28.807 -0.007 RESID 93 (Q): H 8.280 8.280 7.844 0.436 RESID 94 (L): N 122.100 122.100 121.736 0.364 RESID 94 (L): HA 4.230 4.230 3.984 0.246 RESID 94 (L): C 178.800 178.800 178.868 -0.068 RESID 94 (L): CA 58.600 58.600 58.261 0.339 RESID 94 (L): CB 42.300 42.300 42.038 0.262 RESID 94 (L): H 7.890 7.890 8.188 -0.297 RESID 95 (V): N 118.800 118.800 117.616 1.184 RESID 95 (V): HA 3.430 3.430 3.558 -0.128 RESID 95 (V): C 177.600 177.600 178.011 -0.411 RESID 95 (V): CA 67.200 67.200 67.231 -0.031 RESID 95 (V): CB 31.100 31.100 31.401 -0.301 RESID 95 (V): H 8.120 8.120 7.878 0.242 RESID 96 (E): N 119.000 119.000 119.495 -0.495 RESID 96 (E): HA 4.000 4.000 4.011 -0.011 RESID 96 (E): C 178.900 178.900 178.820 0.080 RESID 96 (E): CA 59.600 59.600 59.466 0.134 RESID 96 (E): CB 29.500 29.500 29.486 0.014 RESID 96 (E): H 8.330 8.330 7.745 0.585 RESID 97 (K): N 117.900 117.900 118.518 -0.618 RESID 97 (K): HA 4.090 4.090 4.051 0.039 RESID 97 (K): C 176.700 176.700 179.436 -2.736 RESID 97 (K): CA 58.900 58.900 58.721 0.179 RESID 97 (K): CB 32.800 32.800 31.821 0.979 RESID 97 (K): H 7.970 7.970 8.087 -0.117 RESID 98 (H): N 116.900 116.900 117.086 -0.186 RESID 98 (H): HA 4.450 4.450 4.526 -0.076 RESID 98 (H): C 176.700 176.700 176.869 -0.169 RESID 98 (H): CA 58.800 58.800 59.194 -0.394 RESID 98 (H): CB 31.800 31.800 30.230 1.570 RESID 98 (H): H 7.830 7.830 7.862 -0.032 RESID 99 (R): N 120.500 120.500 119.161 1.339 RESID 99 (R): HA 4.290 4.290 4.167 0.123 RESID 99 (R): C 176.700 176.700 177.143 -0.443 RESID 99 (R): CA 57.400 57.400 58.333 -0.933 RESID 99 (R): CB 30.100 30.100 30.620 -0.520 RESID 99 (R): H 8.250 8.250 7.812 0.438 RESID 100 (A): N 123.600 123.600 120.322 3.278 RESID 100 (A): HA 4.370 4.370 4.535 -0.165 RESID 100 (A): C 178.000 178.000 178.462 -0.462 RESID 100 (A): CA 52.900 52.900 53.390 -0.490 RESID 100 (A): CB 19.100 19.100 19.395 -0.295 RESID 100 (A): H 8.140 8.140 7.837 0.303 RESID 101 (A): N 122.800 122.800 119.938 2.862 RESID 101 (A): HA 4.360 4.360 4.555 -0.195 RESID 101 (A): C 178.400 178.400 178.658 -0.258 RESID 101 (A): CA 52.800 52.800 52.486 0.314 RESID 101 (A): CB 19.200 19.200 20.031 -0.831 RESID 101 (A): H 8.110 8.110 7.881 0.229 RESID 102 (G): N 108.300 108.300 108.269 0.031 RESID 102 (G): C 173.600 173.600 173.980 -0.380 RESID 102 (G): CA 45.400 45.400 44.501 0.899 RESID 102 (G): H 8.300 8.300 7.743 0.557 N HA C CA CB H RESID 15 (E): ----- -0.049 ----- -0.115 1.323 ----- RESID 16 (N): ----- ----- 0.881 ----- ----- ----- RESID 17 (L): ----- -0.225 1.011 0.484 1.700 ----- RESID 18 (Y): ----- -0.176 0.818 1.278 0.814 ----- RESID 19 (F): ----- ----- ----- -1.790 ----- ----- RESID 20 (Q): ----- -0.162 ----- 0.633 -1.243 ----- RESID 23 (M): ----- -0.024 ----- 0.530 ----- ----- RESID 24 (P): ----- 0.086 ----- 0.158 0.111 ----- RESID 27 (M): ----- -0.285 -0.425 0.390 -0.188 ----- RESID 28 (E): -1.203 -0.611 -0.586 0.271 0.159 -0.149 RESID 29 (D): -0.572 -0.029 0.365 1.100 1.556 -0.303 RESID 30 (H): 0.762 0.220 -0.111 -0.511 1.534 0.463 RESID 31 (L): 0.513 0.110 0.233 0.513 -0.188 0.510 RESID 32 (L): -1.267 0.015 0.456 0.439 -0.067 0.759 RESID 33 (T): 1.636 0.689 -0.090 1.197 -1.012 0.116 RESID 34 (V): -1.198 -0.124 1.672 1.431 0.135 0.240 RESID 35 (L): -0.165 0.027 0.325 0.034 1.423 0.857 RESID 36 (S): 3.420 0.301 0.957 -0.838 0.649 1.006 RESID 37 (V): 0.658 0.033 0.637 0.160 0.431 0.552 RESID 38 (A): -2.202 0.102 -1.200 -0.209 -0.133 0.386 RESID 39 (S): -4.442 0.046 0.251 -0.262 2.608 0.334 RESID 40 (G): 4.208 ----- -0.476 0.189 ----- 0.558 RESID 41 (V): 7.170 -0.260 ----- 1.332 1.842 0.531 RESID 42 (P): ----- -0.209 -0.379 0.168 0.509 ----- RESID 43 (K): 2.619 -0.274 -0.226 1.432 0.480 -0.151 RESID 44 (E): -4.092 0.101 -0.135 -0.010 -0.319 0.590 RESID 45 (E): 1.228 0.150 -0.801 -1.048 -0.367 0.379 RESID 46 (I): 2.094 -0.065 -0.508 1.030 -0.096 0.196 RESID 47 (S): 0.755 0.025 -0.006 0.339 1.725 0.552 RESID 48 (R): 0.206 -0.642 -0.758 0.312 -0.202 0.253 RESID 49 (D): -2.799 0.157 0.452 -0.422 0.742 -0.167 RESID 50 (S): 2.447 -0.218 -1.030 2.088 -1.229 0.527 RESID 51 (R): 2.772 0.083 2.000 0.645 -1.244 0.606 RESID 52 (M): -0.222 -0.719 4.139 2.072 -0.943 -0.541 RESID 53 (E): -6.555 0.228 0.540 -0.301 -0.919 1.428 RESID 54 (D): 0.924 0.177 0.123 0.525 -0.570 -1.272 RESID 55 (L): 0.789 0.095 -0.365 0.027 0.134 -0.070 RESID 56 (A): -8.540 0.286 0.045 -2.663 0.071 -0.759 RESID 57 (F): -1.705 0.028 -0.288 -0.489 -0.085 -0.245 RESID 58 (D): 2.773 0.295 ----- -1.441 0.033 -0.609 RESID 59 (S): ----- 0.115 0.161 -0.324 -0.055 -0.804 RESID 60 (L): 1.766 0.130 1.688 -0.006 -0.926 0.449 RESID 61 (V): 2.446 0.102 ----- -0.635 0.411 0.556 RESID 62 (V): -0.622 -0.155 -0.001 0.349 0.164 -0.633 RESID 63 (S): -1.541 0.130 0.425 -0.388 -0.281 0.074 RESID 64 (E): 1.069 0.136 0.148 0.200 -0.034 0.235 RESID 65 (L): -0.480 -0.124 -0.222 -0.187 0.226 0.471 RESID 66 (S): -2.769 -0.314 1.367 -0.185 -0.220 0.500 RESID 67 (L): -1.903 0.232 0.277 0.727 0.340 0.113 RESID 68 (K): -0.283 0.067 0.307 0.051 0.749 0.626 RESID 69 (L): -0.017 -0.028 1.149 0.812 -0.726 0.849 RESID 70 (R): 2.430 0.007 0.130 0.512 0.153 -0.140 RESID 71 (K): 0.371 -0.137 -0.175 1.436 1.464 0.968 RESID 72 (E): -5.538 0.393 -0.810 -1.771 0.421 0.860 RESID 73 (F): -3.164 0.300 -0.254 -0.939 1.221 -0.382 RESID 74 (G): 2.732 ----- -0.470 1.622 ----- -0.212 RESID 75 (V): -1.457 0.112 -0.778 -1.120 1.915 -0.108 RESID 76 (T): -3.276 0.068 -1.591 -1.007 0.599 0.526 RESID 77 (G): -3.071 ----- 1.470 0.839 ----- -0.266 RESID 78 (V): -2.408 0.373 0.618 -0.789 -0.002 0.736 RESID 79 (D): 0.512 -0.084 0.041 -0.330 -0.740 0.117 RESID 80 (D): -1.140 0.074 0.206 -0.488 -1.073 -0.109 RESID 81 (E): -0.295 -0.043 1.471 0.096 0.618 -0.324 RESID 82 (L): 0.738 -0.123 -0.485 0.196 0.359 0.324 RESID 83 (D): -3.708 0.138 -1.043 -0.271 0.493 -0.186 RESID 84 (L): -2.296 0.203 0.334 -1.224 0.716 -0.225 RESID 85 (L): 0.440 -0.033 0.421 0.375 0.361 -0.210 RESID 86 (E): -0.177 0.218 3.366 0.964 0.897 1.008 RESID 87 (T): -0.242 0.739 -1.044 -0.980 2.081 0.345 RESID 88 (V): -0.603 -0.299 0.922 0.964 0.023 -0.074 RESID 89 (D): 0.964 -0.150 0.068 0.026 1.094 0.342 RESID 90 (E): -3.013 -0.140 0.798 0.568 1.270 -0.056 RESID 91 (L): 0.402 0.216 -0.794 -0.293 -0.957 0.233 RESID 92 (F): 1.702 -0.000 0.253 -1.817 -0.750 0.341 RESID 93 (Q): -1.662 0.117 0.000 0.159 -0.007 0.436 RESID 94 (L): 0.364 0.246 -0.068 0.339 0.262 -0.297 RESID 95 (V): 1.184 -0.128 -0.411 -0.031 -0.301 0.242 RESID 96 (E): -0.495 -0.011 0.080 0.134 0.014 0.585 RESID 97 (K): -0.618 0.039 -2.736 0.179 0.979 -0.117 RESID 98 (H): -0.186 -0.076 -0.169 -0.394 1.570 -0.032 RESID 99 (R): 1.339 0.123 -0.443 -0.933 -0.520 0.438 RESID 100 (A): 3.278 -0.165 -0.462 -0.490 -0.295 0.303 RESID 101 (A): 2.862 -0.195 -0.258 0.314 -0.831 0.229 RESID 102 (G): 0.031 ----- -0.380 0.899 ----- 0.557 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 73 Average Difference: 0.224 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 87 Average Difference: -0.035 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 76 Average Difference: -0.140 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 84 Average Difference: -0.096 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 78 Average Difference: -0.245 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 74 Average Difference: -0.201 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.638 -0.288 RESID 14 (R): CA 56.300 56.300 55.775 0.525 RESID 14 (R): CB 30.700 30.700 32.202 -1.502 RESID 15 (E): HA 4.240 4.240 4.573 -0.333 RESID 15 (E): CA 57.100 57.100 55.968 1.132 RESID 15 (E): CB 29.900 29.900 30.438 -0.538 RESID 16 (N): C 175.100 175.100 175.682 -0.582 RESID 17 (L): HA 4.240 4.240 4.479 -0.239 RESID 17 (L): C 177.000 177.000 176.018 0.982 RESID 17 (L): CA 55.500 55.500 55.932 -0.432 RESID 17 (L): CB 42.200 42.200 42.951 -0.751 RESID 18 (Y): HA 4.550 4.550 4.078 0.472 RESID 18 (Y): C 175.600 175.600 174.481 1.119 RESID 18 (Y): CA 57.800 57.800 59.412 -1.612 RESID 18 (Y): CB 38.600 38.600 36.826 1.774 RESID 19 (F): CA 57.800 57.800 58.717 -0.917 RESID 20 (Q): HA 4.260 4.260 4.300 -0.040 RESID 20 (Q): CA 56.000 56.000 55.834 0.166 RESID 20 (Q): CB 29.200 29.200 28.086 1.114 RESID 23 (M): HA 4.740 4.740 4.771 -0.031 RESID 23 (M): CA 53.200 53.200 53.663 -0.463 RESID 24 (P): HA 4.440 4.440 4.387 0.053 RESID 24 (P): CA 63.300 63.300 62.920 0.380 RESID 24 (P): CB 32.200 32.200 29.860 2.340 RESID 27 (M): HA 4.350 4.350 4.208 0.142 RESID 27 (M): C 177.700 177.700 177.181 0.519 RESID 27 (M): CA 58.900 58.900 58.502 0.398 RESID 27 (M): CB 32.800 32.800 31.762 1.038 RESID 28 (E): N 119.500 119.500 119.328 0.172 RESID 28 (E): HA 3.810 3.810 4.102 -0.292 RESID 28 (E): C 178.000 178.000 178.522 -0.522 RESID 28 (E): CA 60.200 60.200 59.423 0.777 RESID 28 (E): CB 29.400 29.400 29.182 0.218 RESID 28 (E): H 8.360 8.360 8.348 0.012 RESID 29 (D): N 117.800 117.800 118.807 -1.007 RESID 29 (D): HA 4.480 4.480 4.388 0.092 RESID 29 (D): C 179.100 179.100 178.832 0.268 RESID 29 (D): CA 57.900 57.900 58.054 -0.154 RESID 29 (D): CB 42.200 42.200 40.785 1.415 RESID 29 (D): H 8.260 8.260 8.033 0.227 RESID 30 (H): N 120.400 120.400 118.338 2.062 RESID 30 (H): HA 4.620 4.620 4.484 0.136 RESID 30 (H): C 178.200 178.200 177.362 0.838 RESID 30 (H): CA 58.600 58.600 58.465 0.135 RESID 30 (H): CB 31.600 31.600 29.945 1.655 RESID 30 (H): H 8.360 8.360 8.481 -0.121 RESID 31 (L): N 120.500 120.500 122.022 -1.522 RESID 31 (L): HA 4.050 4.050 4.028 0.022 RESID 31 (L): C 178.700 178.700 177.840 0.860 RESID 31 (L): CA 58.100 58.100 57.681 0.419 RESID 31 (L): CB 41.300 41.300 41.106 0.194 RESID 31 (L): H 8.770 8.770 8.298 0.472 RESID 32 (L): N 118.700 118.700 118.868 -0.168 RESID 32 (L): HA 4.080 4.080 4.054 0.026 RESID 32 (L): C 179.300 179.300 179.461 -0.161 RESID 32 (L): CA 58.600 58.600 57.859 0.741 RESID 32 (L): CB 41.800 41.800 40.139 1.661 RESID 32 (L): H 8.640 8.640 8.649 -0.009 RESID 33 (T): N 117.500 117.500 116.084 1.416 RESID 33 (T): HA 4.690 4.690 4.033 0.657 RESID 33 (T): C 176.000 176.000 177.031 -1.031 RESID 33 (T): CA 68.500 68.500 66.568 1.932 RESID 33 (T): CB 68.000 68.000 68.416 -0.416 RESID 33 (T): H 8.310 8.310 7.656 0.654 RESID 34 (V): N 121.300 121.300 121.352 -0.052 RESID 34 (V): HA 3.710 3.710 3.586 0.124 RESID 34 (V): C 178.600 178.600 177.509 1.091 RESID 34 (V): CA 66.500 66.500 66.385 0.115 RESID 34 (V): CB 31.500 31.500 31.051 0.449 RESID 34 (V): H 8.300 8.300 7.832 0.468 RESID 35 (L): N 119.200 119.200 118.785 0.415 RESID 35 (L): HA 4.040 4.040 3.891 0.149 RESID 35 (L): C 179.700 179.700 179.250 0.450 RESID 35 (L): CA 57.900 57.900 58.075 -0.175 RESID 35 (L): CB 42.600 42.600 41.324 1.276 RESID 35 (L): H 8.510 8.510 7.840 0.670 RESID 36 (S): N 118.100 118.100 114.512 3.588 RESID 36 (S): HA 4.450 4.450 4.262 0.188 RESID 36 (S): C 177.400 177.400 176.856 0.544 RESID 36 (S): CA 60.600 60.600 61.343 -0.743 RESID 36 (S): CB 63.600 63.600 63.226 0.374 RESID 36 (S): H 8.590 8.590 8.180 0.410 RESID 37 (V): N 121.100 121.100 121.096 0.004 RESID 37 (V): HA 3.740 3.740 3.861 -0.121 RESID 37 (V): C 179.000 179.000 177.205 1.795 RESID 37 (V): CA 65.900 65.900 64.697 1.203 RESID 37 (V): CB 31.800 31.800 31.105 0.695 RESID 37 (V): H 8.650 8.650 7.789 0.861 RESID 38 (A): N 119.400 119.400 120.308 -0.908 RESID 38 (A): HA 4.240 4.240 4.292 -0.052 RESID 38 (A): C 178.100 178.100 177.977 0.123 RESID 38 (A): CA 54.600 54.600 53.620 0.980 RESID 38 (A): CB 18.500 18.500 19.220 -0.720 RESID 38 (A): H 8.220 8.220 7.680 0.540 RESID 39 (S): N 108.300 108.300 112.268 -3.968 RESID 39 (S): HA 4.450 4.450 4.636 -0.186 RESID 39 (S): C 175.900 175.900 175.446 0.454 RESID 39 (S): CA 59.700 59.700 59.426 0.274 RESID 39 (S): CB 66.600 66.600 65.380 1.220 RESID 39 (S): H 8.070 8.070 7.583 0.487 RESID 40 (G): N 112.800 112.800 109.152 3.648 RESID 40 (G): C 173.900 173.900 173.627 0.273 RESID 40 (G): CA 45.900 45.900 45.123 0.777 RESID 40 (G): H 8.290 8.290 8.307 -0.017 RESID 41 (V): N 125.300 125.300 118.689 6.611 RESID 41 (V): HA 4.360 4.360 4.442 -0.082 RESID 41 (V): CA 60.100 60.100 59.146 0.954 RESID 41 (V): CB 33.600 33.600 31.315 2.285 RESID 41 (V): H 8.060 8.060 7.700 0.360 RESID 42 (P): HA 4.260 4.260 4.456 -0.196 RESID 42 (P): C 177.200 177.200 177.068 0.132 RESID 42 (P): CA 63.300 63.300 63.174 0.126 RESID 42 (P): CB 32.700 32.700 32.376 0.324 RESID 43 (K): N 125.300 125.300 122.105 3.195 RESID 43 (K): HA 3.740 3.740 4.014 -0.274 RESID 43 (K): C 178.200 178.200 178.559 -0.359 RESID 43 (K): CA 60.500 60.500 58.894 1.606 RESID 43 (K): CB 32.900 32.900 32.299 0.601 RESID 43 (K): H 8.530 8.530 8.578 -0.048 RESID 44 (E): N 114.600 114.600 119.742 -5.142 RESID 44 (E): HA 4.220 4.220 4.161 0.059 RESID 44 (E): C 177.300 177.300 177.379 -0.079 RESID 44 (E): CA 58.600 58.600 58.298 0.301 RESID 44 (E): CB 28.600 28.600 29.369 -0.769 RESID 44 (E): H 9.250 9.250 8.696 0.554 RESID 45 (E): N 117.600 117.600 116.658 0.942 RESID 45 (E): HA 4.370 4.370 4.252 0.118 RESID 45 (E): C 175.700 175.700 176.409 -0.709 RESID 45 (E): CA 55.900 55.900 56.608 -0.707 RESID 45 (E): CB 29.800 29.800 30.099 -0.299 RESID 45 (E): H 8.030 8.030 7.710 0.320 RESID 46 (I): N 121.600 121.600 120.589 1.011 RESID 46 (I): HA 4.160 4.160 4.173 -0.013 RESID 46 (I): C 174.100 174.100 174.847 -0.747 RESID 46 (I): CA 61.700 61.700 61.154 0.547 RESID 46 (I): CB 39.100 39.100 38.650 0.450 RESID 46 (I): H 7.690 7.690 7.185 0.505 RESID 47 (S): N 121.200 121.200 119.847 1.353 RESID 47 (S): HA 4.880 4.880 4.745 0.135 RESID 47 (S): C 175.500 175.500 175.954 -0.454 RESID 47 (S): CA 56.200 56.200 56.167 0.033 RESID 47 (S): CB 66.600 66.600 65.603 0.997 RESID 47 (S): H 8.830 8.830 8.377 0.453 RESID 48 (R): N 120.500 120.500 122.007 -1.507 RESID 48 (R): HA 3.750 3.750 4.320 -0.570 RESID 48 (R): C 175.700 175.700 177.444 -1.744 RESID 48 (R): CA 59.200 59.200 59.448 -0.248 RESID 48 (R): CB 29.800 29.800 30.183 -0.383 RESID 48 (R): H 8.980 8.980 8.927 0.053 RESID 49 (D): N 113.700 113.700 114.481 -0.781 RESID 49 (D): HA 4.740 4.740 4.588 0.152 RESID 49 (D): C 176.900 176.900 176.142 0.758 RESID 49 (D): CA 53.800 53.800 54.592 -0.791 RESID 49 (D): CB 41.200 41.200 40.096 1.103 RESID 49 (D): H 7.900 7.900 8.655 -0.755 RESID 50 (S): N 118.800 118.800 115.231 3.569 RESID 50 (S): HA 4.270 4.270 4.409 -0.139 RESID 50 (S): C 173.000 173.000 174.459 -1.459 RESID 50 (S): CA 61.400 61.400 59.310 2.090 RESID 50 (S): CB 63.100 63.100 63.621 -0.521 RESID 50 (S): H 7.900 7.900 7.424 0.476 RESID 51 (R): N 123.000 123.000 116.228 6.772 RESID 51 (R): HA 4.750 4.750 3.990 0.760 RESID 51 (R): C 178.000 178.000 174.931 3.069 RESID 51 (R): CA 55.300 55.300 57.043 -1.743 RESID 51 (R): CB 30.200 30.200 29.431 0.769 RESID 51 (R): H 9.090 9.090 7.392 1.698 RESID 52 (M): N 122.900 122.900 118.504 4.396 RESID 52 (M): HA 3.950 3.950 4.644 -0.694 RESID 52 (M): C 179.600 179.600 176.796 2.804 RESID 52 (M): CA 57.700 57.700 54.723 2.977 RESID 52 (M): CB 30.000 30.000 33.356 -3.356 RESID 52 (M): H 8.100 8.100 8.228 -0.128 RESID 53 (E): N 118.000 118.000 122.236 -4.236 RESID 53 (E): HA 4.300 4.300 3.976 0.324 RESID 53 (E): C 177.800 177.800 176.791 1.009 RESID 53 (E): CA 58.400 58.400 59.598 -1.198 RESID 53 (E): CB 29.100 29.100 29.363 -0.263 RESID 53 (E): H 9.220 9.220 8.357 0.863 RESID 54 (D): N 118.800 118.800 116.245 2.555 RESID 54 (D): HA 4.740 4.740 4.746 -0.006 RESID 54 (D): C 176.500 176.500 175.858 0.642 RESID 54 (D): CA 55.900 55.900 54.946 0.955 RESID 54 (D): CB 40.600 40.600 40.645 -0.045 RESID 54 (D): H 7.340 7.340 8.621 -1.281 RESID 55 (L): N 120.100 120.100 118.291 1.809 RESID 55 (L): HA 4.450 4.450 4.488 -0.038 RESID 55 (L): C 176.900 176.900 177.305 -0.405 RESID 55 (L): CA 54.800 54.800 55.156 -0.356 RESID 55 (L): CB 42.400 42.400 43.160 -0.760 RESID 55 (L): H 7.540 7.540 7.392 0.148 RESID 56 (A): N 118.800 118.800 118.820 -0.020 RESID 56 (A): HA 4.200 4.200 4.390 -0.190 RESID 56 (A): C 176.600 176.600 177.208 -0.608 RESID 56 (A): CA 51.800 51.800 51.996 -0.196 RESID 56 (A): CB 16.800 16.800 20.553 -3.753 RESID 56 (A): H 7.900 7.900 7.522 0.378 RESID 57 (F): N 118.200 118.200 122.284 -4.084 RESID 57 (F): HA 4.290 4.290 4.281 0.009 RESID 57 (F): C 175.300 175.300 174.018 1.282 RESID 57 (F): CA 59.000 59.000 59.234 -0.234 RESID 57 (F): CB 39.500 39.500 37.715 1.785 RESID 57 (F): H 7.490 7.490 7.916 -0.426 RESID 58 (D): N 121.100 121.100 126.176 -5.076 RESID 58 (D): HA 4.700 4.700 4.427 0.273 RESID 58 (D): CA 53.100 53.100 53.817 -0.717 RESID 58 (D): CB 42.200 42.200 43.073 -0.873 RESID 58 (D): H 7.430 7.430 7.632 -0.202 RESID 59 (S): HA 4.190 4.190 4.129 0.061 RESID 59 (S): C 176.300 176.300 175.927 0.373 RESID 59 (S): CA 61.300 61.300 62.221 -0.922 RESID 59 (S): CB 63.000 63.000 63.274 -0.274 RESID 59 (S): H 7.940 7.940 8.554 -0.614 RESID 60 (L): N 124.400 124.400 119.950 4.450 RESID 60 (L): HA 4.280 4.280 4.126 0.154 RESID 60 (L): C 179.500 179.500 178.782 0.718 RESID 60 (L): CA 57.600 57.600 57.806 -0.206 RESID 60 (L): CB 41.100 41.100 41.849 -0.749 RESID 60 (L): H 8.080 8.080 7.865 0.215 RESID 61 (V): N 121.600 121.600 119.065 2.535 RESID 61 (V): HA 3.690 3.690 3.727 -0.037 RESID 61 (V): CA 65.900 65.900 66.324 -0.424 RESID 61 (V): CB 32.100 32.100 31.514 0.586 RESID 61 (V): H 7.970 7.970 7.690 0.280 RESID 62 (V): N 119.400 119.400 121.216 -1.816 RESID 62 (V): HA 3.340 3.340 3.505 -0.165 RESID 62 (V): C 177.600 177.600 177.804 -0.204 RESID 62 (V): CA 67.400 67.400 67.004 0.397 RESID 62 (V): CB 31.400 31.400 31.358 0.042 RESID 62 (V): H 7.980 7.980 8.515 -0.535 RESID 63 (S): N 114.900 114.900 115.608 -0.708 RESID 63 (S): HA 4.260 4.260 4.401 -0.141 RESID 63 (S): C 177.200 177.200 176.660 0.540 RESID 63 (S): CA 61.700 61.700 61.843 -0.143 RESID 63 (S): CB 62.600 62.600 62.784 -0.184 RESID 63 (S): H 7.930 7.930 7.809 0.121 RESID 64 (E): N 123.000 123.000 121.860 1.140 RESID 64 (E): HA 4.250 4.250 4.181 0.069 RESID 64 (E): C 179.000 179.000 178.758 0.242 RESID 64 (E): CA 59.000 59.000 58.649 0.351 RESID 64 (E): CB 29.400 29.400 29.617 -0.217 RESID 64 (E): H 7.890 7.890 7.712 0.178 RESID 65 (L): N 120.300 120.300 121.118 -0.818 RESID 65 (L): HA 3.920 3.920 4.100 -0.180 RESID 65 (L): C 178.000 178.000 178.485 -0.485 RESID 65 (L): CA 57.900 57.900 57.895 0.005 RESID 65 (L): CB 42.000 42.000 41.874 0.126 RESID 65 (L): H 8.690 8.690 8.020 0.670 RESID 66 (S): N 113.100 113.100 115.323 -2.223 RESID 66 (S): HA 3.840 3.840 4.185 -0.345 RESID 66 (S): C 178.300 178.300 176.916 1.384 RESID 66 (S): CA 61.600 61.600 61.293 0.307 RESID 66 (S): CB 62.500 62.500 63.270 -0.770 RESID 66 (S): H 8.740 8.740 8.224 0.516 RESID 67 (L): N 121.000 121.000 123.955 -2.955 RESID 67 (L): HA 4.230 4.230 4.216 0.014 RESID 67 (L): C 179.300 179.300 178.184 1.116 RESID 67 (L): CA 58.400 58.400 57.470 0.930 RESID 67 (L): CB 41.900 41.900 41.745 0.155 RESID 67 (L): H 7.720 7.720 7.903 -0.183 RESID 68 (K): N 119.000 119.000 119.734 -0.734 RESID 68 (K): HA 4.160 4.160 4.137 0.023 RESID 68 (K): C 179.700 179.700 179.142 0.558 RESID 68 (K): CA 58.800 58.800 58.750 0.050 RESID 68 (K): CB 32.800 32.800 32.101 0.699 RESID 68 (K): H 8.330 8.330 7.798 0.532 RESID 69 (L): N 119.400 119.400 118.877 0.523 RESID 69 (L): HA 4.260 4.260 4.329 -0.069 RESID 69 (L): C 180.100 180.100 179.105 0.995 RESID 69 (L): CA 58.400 58.400 58.039 0.361 RESID 69 (L): CB 40.700 40.700 41.679 -0.979 RESID 69 (L): H 9.110 9.110 8.420 0.690 RESID 70 (R): N 121.300 121.300 119.612 1.688 RESID 70 (R): HA 4.100 4.100 3.990 0.110 RESID 70 (R): C 178.800 178.800 178.523 0.277 RESID 70 (R): CA 59.900 59.900 59.604 0.296 RESID 70 (R): CB 30.300 30.300 30.044 0.256 RESID 70 (R): H 7.850 7.850 8.082 -0.232 RESID 71 (K): N 118.500 118.500 118.247 0.253 RESID 71 (K): HA 4.140 4.140 4.120 0.020 RESID 71 (K): C 178.500 178.500 179.110 -0.610 RESID 71 (K): CA 59.300 59.300 59.069 0.231 RESID 71 (K): CB 33.600 33.600 32.525 1.075 RESID 71 (K): H 8.480 8.480 7.655 0.825 RESID 72 (E): N 113.300 113.300 118.088 -4.788 RESID 72 (E): HA 4.360 4.360 4.081 0.279 RESID 72 (E): C 177.300 177.300 178.296 -0.996 RESID 72 (E): CA 57.000 57.000 58.480 -1.480 RESID 72 (E): CB 30.100 30.100 29.860 0.240 RESID 72 (E): H 8.850 8.850 8.004 0.846 RESID 73 (F): N 112.100 112.100 116.934 -4.834 RESID 73 (F): HA 4.900 4.900 4.619 0.281 RESID 73 (F): C 175.700 175.700 176.201 -0.501 RESID 73 (F): CA 57.200 57.200 58.399 -1.199 RESID 73 (F): CB 41.200 41.200 39.716 1.484 RESID 73 (F): H 7.220 7.220 7.875 -0.655 RESID 74 (G): N 109.500 109.500 106.898 2.602 RESID 74 (G): C 174.100 174.100 174.525 -0.425 RESID 74 (G): CA 46.700 46.700 45.521 1.179 RESID 74 (G): H 7.570 7.570 8.166 -0.596 RESID 75 (V): N 121.600 121.600 122.182 -0.582 RESID 75 (V): HA 4.060 4.060 4.058 0.002 RESID 75 (V): C 174.600 174.600 174.837 -0.237 RESID 75 (V): CA 61.900 61.900 63.618 -1.718 RESID 75 (V): CB 32.700 32.700 30.797 1.903 RESID 75 (V): H 7.630 7.630 7.755 -0.125 RESID 76 (T): N 118.700 118.700 120.207 -1.507 RESID 76 (T): HA 4.590 4.590 4.556 0.034 RESID 76 (T): C 173.200 173.200 174.815 -1.615 RESID 76 (T): CA 59.800 59.800 60.307 -0.507 RESID 76 (T): CB 71.500 71.500 70.779 0.721 RESID 76 (T): H 8.280 8.280 7.916 0.364 RESID 77 (G): N 110.000 110.000 112.239 -2.239 RESID 77 (G): C 176.500 176.500 174.746 1.754 RESID 77 (G): CA 46.600 46.600 46.125 0.475 RESID 77 (G): H 8.450 8.450 8.496 -0.046 RESID 78 (V): N 111.400 111.400 112.696 -1.296 RESID 78 (V): HA 4.810 4.810 4.670 0.140 RESID 78 (V): C 176.300 176.300 176.049 0.251 RESID 78 (V): CA 59.800 59.800 60.134 -0.334 RESID 78 (V): CB 32.100 32.100 32.371 -0.271 RESID 78 (V): H 8.490 8.490 7.554 0.936 RESID 79 (D): N 122.800 122.800 121.333 1.467 RESID 79 (D): HA 4.140 4.140 4.207 -0.067 RESID 79 (D): C 178.100 178.100 177.275 0.825 RESID 79 (D): CA 58.600 58.600 57.740 0.860 RESID 79 (D): CB 39.700 39.700 40.875 -1.175 RESID 79 (D): H 8.330 8.330 8.533 -0.203 RESID 80 (D): N 117.100 117.100 117.775 -0.675 RESID 80 (D): HA 4.410 4.410 4.387 0.023 RESID 80 (D): C 178.200 178.200 178.585 -0.385 RESID 80 (D): CA 56.600 56.600 57.551 -0.951 RESID 80 (D): CB 39.800 39.800 40.411 -0.612 RESID 80 (D): H 8.530 8.530 8.824 -0.294 RESID 81 (E): N 119.300 119.300 120.730 -1.430 RESID 81 (E): HA 4.090 4.090 4.134 -0.044 RESID 81 (E): C 180.100 180.100 179.018 1.082 RESID 81 (E): CA 58.900 58.900 59.074 -0.174 RESID 81 (E): CB 30.000 30.000 29.260 0.740 RESID 81 (E): H 7.970 7.970 7.564 0.406 RESID 82 (L): N 119.100 119.100 118.297 0.803 RESID 82 (L): HA 3.920 3.920 4.002 -0.082 RESID 82 (L): C 178.200 178.200 178.399 -0.199 RESID 82 (L): CA 57.700 57.700 57.487 0.213 RESID 82 (L): CB 42.200 42.200 41.690 0.511 RESID 82 (L): H 8.200 8.200 7.759 0.441 RESID 83 (D): N 114.600 114.600 117.671 -3.071 RESID 83 (D): HA 4.470 4.470 4.544 -0.074 RESID 83 (D): C 176.800 176.800 177.821 -1.021 RESID 83 (D): CA 56.200 56.200 56.272 -0.072 RESID 83 (D): CB 41.600 41.600 41.487 0.113 RESID 83 (D): H 7.450 7.450 7.559 -0.109 RESID 84 (L): N 115.900 115.900 118.622 -2.722 RESID 84 (L): HA 4.440 4.440 4.148 0.292 RESID 84 (L): C 177.800 177.800 177.492 0.308 RESID 84 (L): CA 54.200 54.200 56.049 -1.849 RESID 84 (L): CB 43.100 43.100 42.444 0.656 RESID 84 (L): H 7.140 7.140 7.468 -0.328 RESID 85 (L): N 119.300 119.300 118.961 0.339 RESID 85 (L): HA 4.150 4.150 4.178 -0.028 RESID 85 (L): C 177.100 177.100 176.680 0.420 RESID 85 (L): CA 55.800 55.800 55.013 0.787 RESID 85 (L): CB 42.800 42.800 41.609 1.191 RESID 85 (L): H 7.130 7.130 7.539 -0.409 RESID 86 (E): N 120.000 120.000 120.421 -0.421 RESID 86 (E): HA 4.550 4.550 4.158 0.392 RESID 86 (E): C 179.100 179.100 175.886 3.214 RESID 86 (E): CA 57.800 57.800 56.719 1.081 RESID 86 (E): CB 32.200 32.200 30.323 1.877 RESID 86 (E): H 9.470 9.470 8.475 0.996 RESID 87 (T): N 109.500 109.500 110.136 -0.636 RESID 87 (T): HA 5.300 5.300 4.533 0.767 RESID 87 (T): C 174.600 174.600 174.027 0.573 RESID 87 (T): CA 59.000 59.000 60.097 -1.097 RESID 87 (T): CB 73.400 73.400 72.310 1.090 RESID 87 (T): H 7.730 7.730 7.311 0.419 RESID 88 (V): N 121.700 121.700 122.080 -0.380 RESID 88 (V): HA 3.460 3.460 3.612 -0.152 RESID 88 (V): C 178.200 178.200 176.652 1.548 RESID 88 (V): CA 66.500 66.500 65.277 1.223 RESID 88 (V): CB 30.900 30.900 31.343 -0.444 RESID 88 (V): H 8.340 8.340 8.395 -0.055 RESID 89 (D): N 120.700 120.700 121.304 -0.604 RESID 89 (D): HA 4.360 4.360 4.520 -0.160 RESID 89 (D): C 178.300 178.300 178.066 0.234 RESID 89 (D): CA 58.200 58.200 58.259 -0.059 RESID 89 (D): CB 42.100 42.100 40.867 1.233 RESID 89 (D): H 8.540 8.540 8.197 0.343 RESID 90 (E): N 115.900 115.900 118.801 -2.901 RESID 90 (E): HA 3.970 3.970 4.103 -0.133 RESID 90 (E): C 179.900 179.900 178.881 1.019 RESID 90 (E): CA 59.400 59.400 59.156 0.244 RESID 90 (E): CB 30.700 30.700 29.236 1.464 RESID 90 (E): H 7.640 7.640 8.235 -0.595 RESID 91 (L): N 122.300 122.300 121.795 0.505 RESID 91 (L): HA 4.170 4.170 3.947 0.223 RESID 91 (L): C 177.600 177.600 178.213 -0.613 RESID 91 (L): CA 57.700 57.700 57.917 -0.217 RESID 91 (L): CB 40.500 40.500 41.416 -0.916 RESID 91 (L): H 7.670 7.670 7.328 0.342 RESID 92 (F): N 119.500 119.500 118.267 1.233 RESID 92 (F): HA 3.980 3.980 4.060 -0.080 RESID 92 (F): C 178.400 178.400 178.512 -0.112 RESID 92 (F): CA 60.800 60.800 61.712 -0.912 RESID 92 (F): CB 37.600 37.600 38.020 -0.420 RESID 92 (F): H 8.320 8.320 8.336 -0.016 RESID 93 (Q): N 116.900 116.900 118.385 -1.485 RESID 93 (Q): HA 4.090 4.090 4.083 0.007 RESID 93 (Q): C 178.400 178.400 178.723 -0.323 RESID 93 (Q): CA 59.000 59.000 58.538 0.462 RESID 93 (Q): CB 28.800 28.800 28.825 -0.025 RESID 93 (Q): H 8.280 8.280 7.946 0.334 RESID 94 (L): N 122.100 122.100 122.023 0.077 RESID 94 (L): HA 4.230 4.230 4.177 0.053 RESID 94 (L): C 178.800 178.800 178.676 0.124 RESID 94 (L): CA 58.600 58.600 58.084 0.516 RESID 94 (L): CB 42.300 42.300 42.031 0.269 RESID 94 (L): H 7.890 7.890 7.963 -0.073 RESID 95 (V): N 118.800 118.800 119.128 -0.328 RESID 95 (V): HA 3.430 3.430 3.483 -0.053 RESID 95 (V): C 177.600 177.600 177.960 -0.360 RESID 95 (V): CA 67.200 67.200 67.490 -0.290 RESID 95 (V): CB 31.100 31.100 31.452 -0.352 RESID 95 (V): H 8.120 8.120 8.110 0.010 RESID 96 (E): N 119.000 119.000 118.955 0.045 RESID 96 (E): HA 4.000 4.000 4.064 -0.064 RESID 96 (E): C 178.900 178.900 178.730 0.170 RESID 96 (E): CA 59.600 59.600 59.467 0.133 RESID 96 (E): CB 29.500 29.500 29.560 -0.060 RESID 96 (E): H 8.330 8.330 8.015 0.315 RESID 97 (K): N 117.900 117.900 119.882 -1.982 RESID 97 (K): HA 4.090 4.090 4.025 0.065 RESID 97 (K): C 176.700 176.700 179.094 -2.394 RESID 97 (K): CA 58.900 58.900 59.586 -0.686 RESID 97 (K): CB 32.800 32.800 32.500 0.300 RESID 97 (K): H 7.970 7.970 7.917 0.053 RESID 98 (H): N 116.900 116.900 116.339 0.561 RESID 98 (H): HA 4.450 4.450 4.535 -0.085 RESID 98 (H): C 176.700 176.700 176.739 -0.039 RESID 98 (H): CA 58.800 58.800 58.634 0.166 RESID 98 (H): CB 31.800 31.800 30.181 1.619 RESID 98 (H): H 7.830 7.830 8.165 -0.335 RESID 99 (R): N 120.500 120.500 119.573 0.927 RESID 99 (R): HA 4.290 4.290 4.151 0.139 RESID 99 (R): C 176.700 176.700 177.752 -1.052 RESID 99 (R): CA 57.400 57.400 58.597 -1.197 RESID 99 (R): CB 30.100 30.100 30.638 -0.538 RESID 99 (R): H 8.250 8.250 7.656 0.594 RESID 100 (A): N 123.600 123.600 121.075 2.525 RESID 100 (A): HA 4.370 4.370 4.309 0.061 RESID 100 (A): C 178.000 178.000 178.578 -0.578 RESID 100 (A): CA 52.900 52.900 53.910 -1.010 RESID 100 (A): CB 19.100 19.100 19.272 -0.172 RESID 100 (A): H 8.140 8.140 7.951 0.189 RESID 101 (A): N 122.800 122.800 122.140 0.660 RESID 101 (A): HA 4.360 4.360 4.318 0.042 RESID 101 (A): C 178.400 178.400 176.806 1.594 RESID 101 (A): CA 52.800 52.800 51.505 1.295 RESID 101 (A): CB 19.200 19.200 17.762 1.438 RESID 101 (A): H 8.110 8.110 7.873 0.237 RESID 102 (G): N 108.300 108.300 108.719 -0.419 RESID 102 (G): C 173.600 173.600 173.451 0.149 RESID 102 (G): CA 45.400 45.400 44.510 0.890 RESID 102 (G): H 8.300 8.300 7.991 0.309 N HA C CA CB H RESID 15 (E): ----- -0.333 ----- 1.132 -0.538 ----- RESID 16 (N): ----- ----- -0.582 ----- ----- ----- RESID 17 (L): ----- -0.239 0.982 -0.432 -0.751 ----- RESID 18 (Y): ----- 0.472 1.119 -1.612 1.774 ----- RESID 19 (F): ----- ----- ----- -0.917 ----- ----- RESID 20 (Q): ----- -0.040 ----- 0.166 1.114 ----- RESID 23 (M): ----- -0.031 ----- -0.463 ----- ----- RESID 24 (P): ----- 0.053 ----- 0.380 2.340 ----- RESID 27 (M): ----- 0.142 0.519 0.398 1.038 ----- RESID 28 (E): 0.172 -0.292 -0.522 0.777 0.218 0.012 RESID 29 (D): -1.007 0.092 0.268 -0.154 1.415 0.227 RESID 30 (H): 2.062 0.136 0.838 0.135 1.655 -0.121 RESID 31 (L): -1.522 0.022 0.860 0.419 0.194 0.472 RESID 32 (L): -0.168 0.026 -0.161 0.741 1.661 -0.009 RESID 33 (T): 1.416 0.657 -1.031 1.932 -0.416 0.654 RESID 34 (V): -0.052 0.124 1.091 0.115 0.449 0.468 RESID 35 (L): 0.415 0.149 0.450 -0.175 1.276 0.670 RESID 36 (S): 3.588 0.188 0.544 -0.743 0.374 0.410 RESID 37 (V): 0.004 -0.121 1.795 1.203 0.695 0.861 RESID 38 (A): -0.908 -0.052 0.123 0.980 -0.720 0.540 RESID 39 (S): -3.968 -0.186 0.454 0.274 1.220 0.487 RESID 40 (G): 3.648 ----- 0.273 0.777 ----- -0.017 RESID 41 (V): 6.611 -0.082 ----- 0.954 2.285 0.360 RESID 42 (P): ----- -0.196 0.132 0.126 0.324 ----- RESID 43 (K): 3.195 -0.274 -0.359 1.606 0.601 -0.048 RESID 44 (E): -5.142 0.059 -0.079 0.301 -0.769 0.554 RESID 45 (E): 0.942 0.118 -0.709 -0.707 -0.299 0.320 RESID 46 (I): 1.011 -0.013 -0.747 0.547 0.450 0.505 RESID 47 (S): 1.353 0.135 -0.454 0.033 0.997 0.453 RESID 48 (R): -1.507 -0.570 -1.744 -0.248 -0.383 0.053 RESID 49 (D): -0.781 0.152 0.758 -0.791 1.103 -0.755 RESID 50 (S): 3.569 -0.139 -1.459 2.090 -0.521 0.476 RESID 51 (R): 6.772 0.760 3.069 -1.743 0.769 1.698 RESID 52 (M): 4.396 -0.694 2.804 2.977 -3.356 -0.128 RESID 53 (E): -4.236 0.324 1.009 -1.198 -0.263 0.863 RESID 54 (D): 2.555 -0.006 0.642 0.955 -0.045 -1.281 RESID 55 (L): 1.809 -0.038 -0.405 -0.356 -0.760 0.148 RESID 56 (A): -0.020 -0.190 -0.608 -0.196 -3.753 0.378 RESID 57 (F): -4.084 0.009 1.282 -0.234 1.785 -0.426 RESID 58 (D): -5.076 0.273 ----- -0.717 -0.873 -0.202 RESID 59 (S): ----- 0.061 0.373 -0.922 -0.274 -0.614 RESID 60 (L): 4.450 0.154 0.718 -0.206 -0.749 0.215 RESID 61 (V): 2.535 -0.037 ----- -0.424 0.586 0.280 RESID 62 (V): -1.816 -0.165 -0.204 0.397 0.042 -0.535 RESID 63 (S): -0.708 -0.141 0.540 -0.143 -0.184 0.121 RESID 64 (E): 1.140 0.069 0.242 0.351 -0.217 0.178 RESID 65 (L): -0.818 -0.180 -0.485 0.005 0.126 0.670 RESID 66 (S): -2.223 -0.345 1.384 0.307 -0.770 0.516 RESID 67 (L): -2.955 0.014 1.116 0.930 0.155 -0.183 RESID 68 (K): -0.734 0.023 0.558 0.050 0.699 0.532 RESID 69 (L): 0.523 -0.069 0.995 0.361 -0.979 0.690 RESID 70 (R): 1.688 0.110 0.277 0.296 0.256 -0.232 RESID 71 (K): 0.253 0.020 -0.610 0.231 1.075 0.825 RESID 72 (E): -4.788 0.279 -0.996 -1.480 0.240 0.846 RESID 73 (F): -4.834 0.281 -0.501 -1.199 1.484 -0.655 RESID 74 (G): 2.602 ----- -0.425 1.179 ----- -0.596 RESID 75 (V): -0.582 0.002 -0.237 -1.718 1.903 -0.125 RESID 76 (T): -1.507 0.034 -1.615 -0.507 0.721 0.364 RESID 77 (G): -2.239 ----- 1.754 0.475 ----- -0.046 RESID 78 (V): -1.296 0.140 0.251 -0.334 -0.271 0.936 RESID 79 (D): 1.467 -0.067 0.825 0.860 -1.175 -0.203 RESID 80 (D): -0.675 0.023 -0.385 -0.951 -0.612 -0.294 RESID 81 (E): -1.430 -0.044 1.082 -0.174 0.740 0.406 RESID 82 (L): 0.803 -0.082 -0.199 0.213 0.511 0.441 RESID 83 (D): -3.071 -0.074 -1.021 -0.072 0.113 -0.109 RESID 84 (L): -2.722 0.292 0.308 -1.849 0.656 -0.328 RESID 85 (L): 0.339 -0.028 0.420 0.787 1.191 -0.409 RESID 86 (E): -0.421 0.392 3.214 1.081 1.877 0.996 RESID 87 (T): -0.636 0.767 0.573 -1.097 1.090 0.419 RESID 88 (V): -0.380 -0.152 1.548 1.223 -0.444 -0.055 RESID 89 (D): -0.604 -0.160 0.234 -0.059 1.233 0.343 RESID 90 (E): -2.901 -0.133 1.019 0.244 1.464 -0.595 RESID 91 (L): 0.505 0.223 -0.613 -0.217 -0.916 0.342 RESID 92 (F): 1.233 -0.080 -0.112 -0.912 -0.420 -0.016 RESID 93 (Q): -1.485 0.007 -0.323 0.462 -0.025 0.334 RESID 94 (L): 0.077 0.053 0.124 0.516 0.269 -0.073 RESID 95 (V): -0.328 -0.053 -0.360 -0.290 -0.352 0.010 RESID 96 (E): 0.045 -0.064 0.170 0.133 -0.060 0.315 RESID 97 (K): -1.982 0.065 -2.394 -0.686 0.300 0.053 RESID 98 (H): 0.561 -0.085 -0.039 0.166 1.619 -0.335 RESID 99 (R): 0.927 0.139 -1.052 -1.197 -0.538 0.594 RESID 100 (A): 2.525 0.061 -0.578 -1.010 -0.172 0.189 RESID 101 (A): 0.660 0.042 1.594 1.295 1.438 0.237 RESID 102 (G): -0.419 ----- 0.149 0.890 ----- 0.309 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 73 Average Difference: 0.057 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 87 Average Difference: -0.039 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 76 Average Difference: -0.230 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 84 Average Difference: -0.070 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 78 Average Difference: -0.262 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 74 Average Difference: -0.181 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.427 -0.077 RESID 14 (R): CA 56.300 56.300 55.602 0.698 RESID 14 (R): CB 30.700 30.700 29.772 0.928 RESID 15 (E): HA 4.240 4.240 4.433 -0.193 RESID 15 (E): CA 57.100 57.100 55.897 1.204 RESID 15 (E): CB 29.900 29.900 30.649 -0.749 RESID 16 (N): C 175.100 175.100 175.430 -0.330 RESID 17 (L): HA 4.240 4.240 4.470 -0.230 RESID 17 (L): C 177.000 177.000 177.373 -0.373 RESID 17 (L): CA 55.500 55.500 54.550 0.950 RESID 17 (L): CB 42.200 42.200 42.217 -0.017 RESID 18 (Y): HA 4.550 4.550 4.712 -0.162 RESID 18 (Y): C 175.600 175.600 175.467 0.133 RESID 18 (Y): CA 57.800 57.800 57.532 0.268 RESID 18 (Y): CB 38.600 38.600 39.220 -0.620 RESID 19 (F): CA 57.800 57.800 58.917 -1.117 RESID 20 (Q): HA 4.260 4.260 4.529 -0.269 RESID 20 (Q): CA 56.000 56.000 55.313 0.687 RESID 20 (Q): CB 29.200 29.200 30.510 -1.310 RESID 23 (M): HA 4.740 4.740 4.745 -0.005 RESID 23 (M): CA 53.200 53.200 53.882 -0.682 RESID 24 (P): HA 4.440 4.440 4.585 -0.145 RESID 24 (P): CA 63.300 63.300 62.571 0.730 RESID 24 (P): CB 32.200 32.200 32.579 -0.379 RESID 27 (M): HA 4.350 4.350 4.109 0.241 RESID 27 (M): C 177.700 177.700 177.753 -0.053 RESID 27 (M): CA 58.900 58.900 59.604 -0.704 RESID 27 (M): CB 32.800 32.800 32.981 -0.181 RESID 28 (E): N 119.500 119.500 117.796 1.704 RESID 28 (E): HA 3.810 3.810 4.197 -0.387 RESID 28 (E): C 178.000 178.000 178.898 -0.898 RESID 28 (E): CA 60.200 60.200 59.925 0.276 RESID 28 (E): CB 29.400 29.400 29.202 0.198 RESID 28 (E): H 8.360 8.360 8.557 -0.197 RESID 29 (D): N 117.800 117.800 119.271 -1.471 RESID 29 (D): HA 4.480 4.480 4.493 -0.013 RESID 29 (D): C 179.100 179.100 178.660 0.440 RESID 29 (D): CA 57.900 57.900 56.893 1.007 RESID 29 (D): CB 42.200 42.200 41.003 1.197 RESID 29 (D): H 8.260 8.260 8.100 0.160 RESID 30 (H): N 120.400 120.400 119.655 0.745 RESID 30 (H): HA 4.620 4.620 4.397 0.223 RESID 30 (H): C 178.200 178.200 177.305 0.895 RESID 30 (H): CA 58.600 58.600 58.865 -0.265 RESID 30 (H): CB 31.600 31.600 30.163 1.437 RESID 30 (H): H 8.360 8.360 8.094 0.266 RESID 31 (L): N 120.500 120.500 121.418 -0.918 RESID 31 (L): HA 4.050 4.050 4.179 -0.129 RESID 31 (L): C 178.700 178.700 178.244 0.456 RESID 31 (L): CA 58.100 58.100 57.872 0.228 RESID 31 (L): CB 41.300 41.300 41.568 -0.268 RESID 31 (L): H 8.770 8.770 8.143 0.627 RESID 32 (L): N 118.700 118.700 118.733 -0.033 RESID 32 (L): HA 4.080 4.080 3.991 0.089 RESID 32 (L): C 179.300 179.300 179.124 0.176 RESID 32 (L): CA 58.600 58.600 58.479 0.121 RESID 32 (L): CB 41.800 41.800 41.111 0.689 RESID 32 (L): H 8.640 8.640 7.949 0.691 RESID 33 (T): N 117.500 117.500 116.299 1.201 RESID 33 (T): HA 4.690 4.690 3.948 0.742 RESID 33 (T): C 176.000 176.000 176.530 -0.530 RESID 33 (T): CA 68.500 68.500 66.888 1.612 RESID 33 (T): CB 68.000 68.000 68.371 -0.371 RESID 33 (T): H 8.310 8.310 7.782 0.528 RESID 34 (V): N 121.300 121.300 121.995 -0.695 RESID 34 (V): HA 3.710 3.710 3.587 0.123 RESID 34 (V): C 178.600 178.600 177.996 0.604 RESID 34 (V): CA 66.500 66.500 66.760 -0.260 RESID 34 (V): CB 31.500 31.500 31.587 -0.087 RESID 34 (V): H 8.300 8.300 8.211 0.089 RESID 35 (L): N 119.200 119.200 118.721 0.479 RESID 35 (L): HA 4.040 4.040 3.974 0.066 RESID 35 (L): C 179.700 179.700 179.299 0.401 RESID 35 (L): CA 57.900 57.900 57.664 0.236 RESID 35 (L): CB 42.600 42.600 41.495 1.105 RESID 35 (L): H 8.510 8.510 7.878 0.632 RESID 36 (S): N 118.100 118.100 115.101 2.999 RESID 36 (S): HA 4.450 4.450 4.426 0.024 RESID 36 (S): C 177.400 177.400 176.746 0.654 RESID 36 (S): CA 60.600 60.600 61.212 -0.612 RESID 36 (S): CB 63.600 63.600 62.976 0.624 RESID 36 (S): H 8.590 8.590 8.080 0.510 RESID 37 (V): N 121.100 121.100 120.524 0.576 RESID 37 (V): HA 3.740 3.740 3.952 -0.212 RESID 37 (V): C 179.000 179.000 177.529 1.471 RESID 37 (V): CA 65.900 65.900 65.016 0.884 RESID 37 (V): CB 31.800 31.800 31.183 0.617 RESID 37 (V): H 8.650 8.650 7.977 0.673 RESID 38 (A): N 119.400 119.400 120.028 -0.628 RESID 38 (A): HA 4.240 4.240 4.524 -0.284 RESID 38 (A): C 178.100 178.100 178.206 -0.106 RESID 38 (A): CA 54.600 54.600 54.180 0.420 RESID 38 (A): CB 18.500 18.500 19.152 -0.652 RESID 38 (A): H 8.220 8.220 7.532 0.688 RESID 39 (S): N 108.300 108.300 112.037 -3.737 RESID 39 (S): HA 4.450 4.450 4.509 -0.059 RESID 39 (S): C 175.900 175.900 175.672 0.228 RESID 39 (S): CA 59.700 59.700 59.179 0.521 RESID 39 (S): CB 66.600 66.600 65.807 0.793 RESID 39 (S): H 8.070 8.070 8.118 -0.048 RESID 40 (G): N 112.800 112.800 110.074 2.726 RESID 40 (G): C 173.900 173.900 174.077 -0.177 RESID 40 (G): CA 45.900 45.900 44.918 0.982 RESID 40 (G): H 8.290 8.290 8.048 0.242 RESID 41 (V): N 125.300 125.300 121.153 4.147 RESID 41 (V): HA 4.360 4.360 4.395 -0.035 RESID 41 (V): CA 60.100 60.100 59.916 0.184 RESID 41 (V): CB 33.600 33.600 31.379 2.221 RESID 41 (V): H 8.060 8.060 7.509 0.551 RESID 42 (P): HA 4.260 4.260 4.514 -0.254 RESID 42 (P): C 177.200 177.200 178.253 -1.053 RESID 42 (P): CA 63.300 63.300 62.784 0.516 RESID 42 (P): CB 32.700 32.700 32.415 0.285 RESID 43 (K): N 125.300 125.300 121.034 4.266 RESID 43 (K): HA 3.740 3.740 4.014 -0.274 RESID 43 (K): C 178.200 178.200 178.776 -0.576 RESID 43 (K): CA 60.500 60.500 59.932 0.568 RESID 43 (K): CB 32.900 32.900 32.134 0.766 RESID 43 (K): H 8.530 8.530 8.818 -0.288 RESID 44 (E): N 114.600 114.600 118.556 -3.956 RESID 44 (E): HA 4.220 4.220 4.185 0.035 RESID 44 (E): C 177.300 177.300 177.357 -0.057 RESID 44 (E): CA 58.600 58.600 58.504 0.096 RESID 44 (E): CB 28.600 28.600 29.006 -0.406 RESID 44 (E): H 9.250 9.250 8.626 0.624 RESID 45 (E): N 117.600 117.600 116.742 0.858 RESID 45 (E): HA 4.370 4.370 4.429 -0.059 RESID 45 (E): C 175.700 175.700 175.630 0.070 RESID 45 (E): CA 55.900 55.900 56.218 -0.318 RESID 45 (E): CB 29.800 29.800 30.414 -0.614 RESID 45 (E): H 8.030 8.030 7.675 0.355 RESID 46 (I): N 121.600 121.600 120.779 0.821 RESID 46 (I): HA 4.160 4.160 4.212 -0.052 RESID 46 (I): C 174.100 174.100 174.663 -0.563 RESID 46 (I): CA 61.700 61.700 61.040 0.660 RESID 46 (I): CB 39.100 39.100 39.720 -0.620 RESID 46 (I): H 7.690 7.690 7.417 0.273 RESID 47 (S): N 121.200 121.200 117.464 3.736 RESID 47 (S): HA 4.880 4.880 4.829 0.051 RESID 47 (S): C 175.500 175.500 175.175 0.325 RESID 47 (S): CA 56.200 56.200 56.900 -0.700 RESID 47 (S): CB 66.600 66.600 66.812 -0.212 RESID 47 (S): H 8.830 8.830 8.243 0.587 RESID 48 (R): N 120.500 120.500 121.372 -0.872 RESID 48 (R): HA 3.750 3.750 4.461 -0.711 RESID 48 (R): C 175.700 175.700 176.575 -0.875 RESID 48 (R): CA 59.200 59.200 58.842 0.358 RESID 48 (R): CB 29.800 29.800 29.938 -0.138 RESID 48 (R): H 8.980 8.980 8.810 0.170 RESID 49 (D): N 113.700 113.700 116.707 -3.007 RESID 49 (D): HA 4.740 4.740 4.678 0.062 RESID 49 (D): C 176.900 176.900 176.499 0.401 RESID 49 (D): CA 53.800 53.800 53.883 -0.083 RESID 49 (D): CB 41.200 41.200 40.068 1.132 RESID 49 (D): H 7.900 7.900 8.281 -0.381 RESID 50 (S): N 118.800 118.800 115.693 3.107 RESID 50 (S): HA 4.270 4.270 4.331 -0.061 RESID 50 (S): C 173.000 173.000 174.911 -1.911 RESID 50 (S): CA 61.400 61.400 59.617 1.783 RESID 50 (S): CB 63.100 63.100 63.603 -0.504 RESID 50 (S): H 7.900 7.900 7.423 0.477 RESID 51 (R): N 123.000 123.000 116.957 6.043 RESID 51 (R): HA 4.750 4.750 3.962 0.788 RESID 51 (R): C 178.000 178.000 174.761 3.239 RESID 51 (R): CA 55.300 55.300 57.380 -2.079 RESID 51 (R): CB 30.200 30.200 28.303 1.897 RESID 51 (R): H 9.090 9.090 7.465 1.625 RESID 52 (M): N 122.900 122.900 112.340 10.560 RESID 52 (M): HA 3.950 3.950 4.322 -0.372 RESID 52 (M): C 179.600 179.600 176.269 3.331 RESID 52 (M): CA 57.700 57.700 55.711 1.989 RESID 52 (M): CB 30.000 30.000 29.302 0.698 RESID 52 (M): H 8.100 8.100 8.338 -0.238 RESID 53 (E): N 118.000 118.000 119.203 -1.203 RESID 53 (E): HA 4.300 4.300 4.189 0.111 RESID 53 (E): C 177.800 177.800 177.804 -0.004 RESID 53 (E): CA 58.400 58.400 58.507 -0.107 RESID 53 (E): CB 29.100 29.100 29.820 -0.720 RESID 53 (E): H 9.220 9.220 8.026 1.194 RESID 54 (D): N 118.800 118.800 117.179 1.621 RESID 54 (D): HA 4.740 4.740 4.707 0.033 RESID 54 (D): C 176.500 176.500 175.559 0.941 RESID 54 (D): CA 55.900 55.900 54.463 1.437 RESID 54 (D): CB 40.600 40.600 41.272 -0.672 RESID 54 (D): H 7.340 7.340 8.506 -1.166 RESID 55 (L): N 120.100 120.100 120.339 -0.239 RESID 55 (L): HA 4.450 4.450 4.491 -0.041 RESID 55 (L): C 176.900 176.900 177.411 -0.511 RESID 55 (L): CA 54.800 54.800 54.718 0.082 RESID 55 (L): CB 42.400 42.400 42.202 0.198 RESID 55 (L): H 7.540 7.540 7.820 -0.280 RESID 56 (A): N 118.800 118.800 126.796 -7.996 RESID 56 (A): HA 4.200 4.200 3.864 0.336 RESID 56 (A): C 176.600 176.600 177.383 -0.783 RESID 56 (A): CA 51.800 51.800 54.220 -2.420 RESID 56 (A): CB 16.800 16.800 17.383 -0.583 RESID 56 (A): H 7.900 7.900 8.581 -0.681 RESID 57 (F): N 118.200 118.200 125.107 -6.907 RESID 57 (F): HA 4.290 4.290 4.229 0.061 RESID 57 (F): C 175.300 175.300 174.446 0.854 RESID 57 (F): CA 59.000 59.000 59.495 -0.495 RESID 57 (F): CB 39.500 39.500 37.919 1.581 RESID 57 (F): H 7.490 7.490 8.023 -0.533 RESID 58 (D): N 121.100 121.100 124.997 -3.897 RESID 58 (D): HA 4.700 4.700 4.477 0.223 RESID 58 (D): CA 53.100 53.100 53.948 -0.848 RESID 58 (D): CB 42.200 42.200 43.305 -1.105 RESID 58 (D): H 7.430 7.430 7.466 -0.036 RESID 59 (S): HA 4.190 4.190 4.100 0.090 RESID 59 (S): C 176.300 176.300 175.629 0.671 RESID 59 (S): CA 61.300 61.300 61.828 -0.528 RESID 59 (S): CB 63.000 63.000 63.261 -0.261 RESID 59 (S): H 7.940 7.940 8.643 -0.703 RESID 60 (L): N 124.400 124.400 121.613 2.787 RESID 60 (L): HA 4.280 4.280 4.172 0.108 RESID 60 (L): C 179.500 179.500 178.026 1.474 RESID 60 (L): CA 57.600 57.600 57.657 -0.057 RESID 60 (L): CB 41.100 41.100 42.035 -0.935 RESID 60 (L): H 8.080 8.080 7.743 0.337 RESID 61 (V): N 121.600 121.600 118.276 3.324 RESID 61 (V): HA 3.690 3.690 3.612 0.078 RESID 61 (V): CA 65.900 65.900 65.990 -0.090 RESID 61 (V): CB 32.100 32.100 31.448 0.652 RESID 61 (V): H 7.970 7.970 7.606 0.364 RESID 62 (V): N 119.400 119.400 121.470 -2.070 RESID 62 (V): HA 3.340 3.340 3.690 -0.350 RESID 62 (V): C 177.600 177.600 178.132 -0.532 RESID 62 (V): CA 67.400 67.400 66.456 0.944 RESID 62 (V): CB 31.400 31.400 30.842 0.558 RESID 62 (V): H 7.980 7.980 8.497 -0.517 RESID 63 (S): N 114.900 114.900 115.666 -0.766 RESID 63 (S): HA 4.260 4.260 4.152 0.108 RESID 63 (S): C 177.200 177.200 176.907 0.293 RESID 63 (S): CA 61.700 61.700 61.896 -0.196 RESID 63 (S): CB 62.600 62.600 62.673 -0.073 RESID 63 (S): H 7.930 7.930 7.766 0.164 RESID 64 (E): N 123.000 123.000 121.625 1.375 RESID 64 (E): HA 4.250 4.250 4.092 0.158 RESID 64 (E): C 179.000 179.000 178.603 0.397 RESID 64 (E): CA 59.000 59.000 58.812 0.188 RESID 64 (E): CB 29.400 29.400 29.693 -0.293 RESID 64 (E): H 7.890 7.890 7.940 -0.050 RESID 65 (L): N 120.300 120.300 120.940 -0.640 RESID 65 (L): HA 3.920 3.920 4.075 -0.155 RESID 65 (L): C 178.000 178.000 178.543 -0.543 RESID 65 (L): CA 57.900 57.900 57.296 0.604 RESID 65 (L): CB 42.000 42.000 41.743 0.257 RESID 65 (L): H 8.690 8.690 7.741 0.949 RESID 66 (S): N 113.100 113.100 116.021 -2.921 RESID 66 (S): HA 3.840 3.840 4.407 -0.567 RESID 66 (S): C 178.300 178.300 176.813 1.487 RESID 66 (S): CA 61.600 61.600 62.020 -0.420 RESID 66 (S): CB 62.500 62.500 63.151 -0.651 RESID 66 (S): H 8.740 8.740 8.163 0.577 RESID 67 (L): N 121.000 121.000 117.227 3.773 RESID 67 (L): HA 4.230 4.230 4.340 -0.110 RESID 67 (L): C 179.300 179.300 178.259 1.041 RESID 67 (L): CA 58.400 58.400 57.084 1.316 RESID 67 (L): CB 41.900 41.900 40.793 1.107 RESID 67 (L): H 7.720 7.720 7.482 0.238 RESID 68 (K): N 119.000 119.000 120.250 -1.250 RESID 68 (K): HA 4.160 4.160 4.009 0.151 RESID 68 (K): C 179.700 179.700 179.109 0.591 RESID 68 (K): CA 58.800 58.800 58.542 0.258 RESID 68 (K): CB 32.800 32.800 31.839 0.961 RESID 68 (K): H 8.330 8.330 7.734 0.596 RESID 69 (L): N 119.400 119.400 119.021 0.379 RESID 69 (L): HA 4.260 4.260 4.122 0.138 RESID 69 (L): C 180.100 180.100 179.464 0.636 RESID 69 (L): CA 58.400 58.400 57.587 0.813 RESID 69 (L): CB 40.700 40.700 41.485 -0.785 RESID 69 (L): H 9.110 9.110 8.068 1.042 RESID 70 (R): N 121.300 121.300 120.022 1.278 RESID 70 (R): HA 4.100 4.100 3.991 0.109 RESID 70 (R): C 178.800 178.800 178.162 0.638 RESID 70 (R): CA 59.900 59.900 59.425 0.475 RESID 70 (R): CB 30.300 30.300 29.862 0.438 RESID 70 (R): H 7.850 7.850 7.872 -0.022 RESID 71 (K): N 118.500 118.500 116.970 1.530 RESID 71 (K): HA 4.140 4.140 4.220 -0.080 RESID 71 (K): C 178.500 178.500 178.397 0.103 RESID 71 (K): CA 59.300 59.300 58.245 1.055 RESID 71 (K): CB 33.600 33.600 32.486 1.115 RESID 71 (K): H 8.480 8.480 7.550 0.930 RESID 72 (E): N 113.300 113.300 119.537 -6.237 RESID 72 (E): HA 4.360 4.360 3.991 0.369 RESID 72 (E): C 177.300 177.300 176.740 0.560 RESID 72 (E): CA 57.000 57.000 58.232 -1.232 RESID 72 (E): CB 30.100 30.100 29.969 0.131 RESID 72 (E): H 8.850 8.850 7.993 0.857 RESID 73 (F): N 112.100 112.100 114.903 -2.803 RESID 73 (F): HA 4.900 4.900 4.680 0.220 RESID 73 (F): C 175.700 175.700 175.928 -0.228 RESID 73 (F): CA 57.200 57.200 57.294 -0.094 RESID 73 (F): CB 41.200 41.200 41.179 0.021 RESID 73 (F): H 7.220 7.220 7.596 -0.376 RESID 74 (G): N 109.500 109.500 108.102 1.398 RESID 74 (G): C 174.100 174.100 174.356 -0.256 RESID 74 (G): CA 46.700 46.700 45.279 1.421 RESID 74 (G): H 7.570 7.570 7.957 -0.387 RESID 75 (V): N 121.600 121.600 122.087 -0.487 RESID 75 (V): HA 4.060 4.060 4.072 -0.012 RESID 75 (V): C 174.600 174.600 175.285 -0.685 RESID 75 (V): CA 61.900 61.900 61.951 -0.051 RESID 75 (V): CB 32.700 32.700 31.479 1.221 RESID 75 (V): H 7.630 7.630 7.555 0.075 RESID 76 (T): N 118.700 118.700 121.414 -2.714 RESID 76 (T): HA 4.590 4.590 4.345 0.245 RESID 76 (T): C 173.200 173.200 175.619 -2.419 RESID 76 (T): CA 59.800 59.800 62.360 -2.560 RESID 76 (T): CB 71.500 71.500 70.205 1.295 RESID 76 (T): H 8.280 8.280 7.953 0.327 RESID 77 (G): N 110.000 110.000 116.902 -6.902 RESID 77 (G): C 176.500 176.500 174.560 1.940 RESID 77 (G): CA 46.600 46.600 46.255 0.344 RESID 77 (G): H 8.450 8.450 8.296 0.154 RESID 78 (V): N 111.400 111.400 119.377 -7.977 RESID 78 (V): HA 4.810 4.810 3.509 1.301 RESID 78 (V): C 176.300 176.300 176.066 0.234 RESID 78 (V): CA 59.800 59.800 63.128 -3.328 RESID 78 (V): CB 32.100 32.100 30.060 2.040 RESID 78 (V): H 8.490 8.490 8.007 0.483 RESID 79 (D): N 122.800 122.800 120.863 1.937 RESID 79 (D): HA 4.140 4.140 4.277 -0.137 RESID 79 (D): C 178.100 178.100 177.956 0.144 RESID 79 (D): CA 58.600 58.600 57.840 0.760 RESID 79 (D): CB 39.700 39.700 40.463 -0.763 RESID 79 (D): H 8.330 8.330 8.729 -0.399 RESID 80 (D): N 117.100 117.100 118.987 -1.887 RESID 80 (D): HA 4.410 4.410 4.401 0.009 RESID 80 (D): C 178.200 178.200 178.843 -0.643 RESID 80 (D): CA 56.600 56.600 57.161 -0.561 RESID 80 (D): CB 39.800 39.800 40.367 -0.567 RESID 80 (D): H 8.530 8.530 8.649 -0.119 RESID 81 (E): N 119.300 119.300 120.777 -1.477 RESID 81 (E): HA 4.090 4.090 4.135 -0.045 RESID 81 (E): C 180.100 180.100 178.869 1.231 RESID 81 (E): CA 58.900 58.900 58.660 0.240 RESID 81 (E): CB 30.000 30.000 29.254 0.746 RESID 81 (E): H 7.970 7.970 7.689 0.281 RESID 82 (L): N 119.100 119.100 118.838 0.262 RESID 82 (L): HA 3.920 3.920 3.954 -0.034 RESID 82 (L): C 178.200 178.200 178.614 -0.414 RESID 82 (L): CA 57.700 57.700 57.580 0.120 RESID 82 (L): CB 42.200 42.200 41.635 0.566 RESID 82 (L): H 8.200 8.200 8.059 0.141 RESID 83 (D): N 114.600 114.600 118.144 -3.544 RESID 83 (D): HA 4.470 4.470 4.370 0.100 RESID 83 (D): C 176.800 176.800 177.896 -1.096 RESID 83 (D): CA 56.200 56.200 56.670 -0.470 RESID 83 (D): CB 41.600 41.600 41.333 0.267 RESID 83 (D): H 7.450 7.450 7.632 -0.182 RESID 84 (L): N 115.900 115.900 119.217 -3.317 RESID 84 (L): HA 4.440 4.440 4.249 0.191 RESID 84 (L): C 177.800 177.800 177.145 0.655 RESID 84 (L): CA 54.200 54.200 55.962 -1.762 RESID 84 (L): CB 43.100 43.100 42.575 0.525 RESID 84 (L): H 7.140 7.140 7.433 -0.293 RESID 85 (L): N 119.300 119.300 119.877 -0.577 RESID 85 (L): HA 4.150 4.150 4.153 -0.003 RESID 85 (L): C 177.100 177.100 176.300 0.800 RESID 85 (L): CA 55.800 55.800 55.870 -0.070 RESID 85 (L): CB 42.800 42.800 41.432 1.368 RESID 85 (L): H 7.130 7.130 7.786 -0.656 RESID 86 (E): N 120.000 120.000 122.226 -2.226 RESID 86 (E): HA 4.550 4.550 4.168 0.382 RESID 86 (E): C 179.100 179.100 175.797 3.303 RESID 86 (E): CA 57.800 57.800 56.548 1.252 RESID 86 (E): CB 32.200 32.200 30.883 1.317 RESID 86 (E): H 9.470 9.470 8.643 0.827 RESID 87 (T): N 109.500 109.500 108.554 0.946 RESID 87 (T): HA 5.300 5.300 4.408 0.892 RESID 87 (T): C 174.600 174.600 175.130 -0.530 RESID 87 (T): CA 59.000 59.000 59.770 -0.770 RESID 87 (T): CB 73.400 73.400 72.047 1.353 RESID 87 (T): H 7.730 7.730 7.404 0.326 RESID 88 (V): N 121.700 121.700 121.913 -0.213 RESID 88 (V): HA 3.460 3.460 3.814 -0.354 RESID 88 (V): C 178.200 178.200 177.568 0.632 RESID 88 (V): CA 66.500 66.500 65.701 0.799 RESID 88 (V): CB 30.900 30.900 31.120 -0.220 RESID 88 (V): H 8.340 8.340 8.987 -0.647 RESID 89 (D): N 120.700 120.700 120.162 0.538 RESID 89 (D): HA 4.360 4.360 4.545 -0.185 RESID 89 (D): C 178.300 178.300 178.477 -0.177 RESID 89 (D): CA 58.200 58.200 58.145 0.055 RESID 89 (D): CB 42.100 42.100 40.810 1.290 RESID 89 (D): H 8.540 8.540 8.012 0.528 RESID 90 (E): N 115.900 115.900 119.300 -3.400 RESID 90 (E): HA 3.970 3.970 4.153 -0.183 RESID 90 (E): C 179.900 179.900 179.155 0.745 RESID 90 (E): CA 59.400 59.400 58.551 0.849 RESID 90 (E): CB 30.700 30.700 29.332 1.368 RESID 90 (E): H 7.640 7.640 7.608 0.032 RESID 91 (L): N 122.300 122.300 121.886 0.414 RESID 91 (L): HA 4.170 4.170 3.995 0.175 RESID 91 (L): C 177.600 177.600 178.380 -0.780 RESID 91 (L): CA 57.700 57.700 57.865 -0.165 RESID 91 (L): CB 40.500 40.500 41.552 -1.052 RESID 91 (L): H 7.670 7.670 7.533 0.137 RESID 92 (F): N 119.500 119.500 118.446 1.054 RESID 92 (F): HA 3.980 3.980 4.052 -0.072 RESID 92 (F): C 178.400 178.400 177.934 0.466 RESID 92 (F): CA 60.800 60.800 62.444 -1.645 RESID 92 (F): CB 37.600 37.600 38.384 -0.784 RESID 92 (F): H 8.320 8.320 8.201 0.119 RESID 93 (Q): N 116.900 116.900 117.602 -0.702 RESID 93 (Q): HA 4.090 4.090 4.029 0.061 RESID 93 (Q): C 178.400 178.400 178.610 -0.210 RESID 93 (Q): CA 59.000 59.000 58.281 0.719 RESID 93 (Q): CB 28.800 28.800 28.307 0.493 RESID 93 (Q): H 8.280 8.280 8.044 0.236 RESID 94 (L): N 122.100 122.100 122.369 -0.269 RESID 94 (L): HA 4.230 4.230 4.102 0.128 RESID 94 (L): C 178.800 178.800 178.844 -0.044 RESID 94 (L): CA 58.600 58.600 57.653 0.947 RESID 94 (L): CB 42.300 42.300 41.720 0.580 RESID 94 (L): H 7.890 7.890 7.942 -0.052 RESID 95 (V): N 118.800 118.800 118.112 0.688 RESID 95 (V): HA 3.430 3.430 3.297 0.133 RESID 95 (V): C 177.600 177.600 178.080 -0.480 RESID 95 (V): CA 67.200 67.200 66.657 0.543 RESID 95 (V): CB 31.100 31.100 31.125 -0.025 RESID 95 (V): H 8.120 8.120 7.891 0.229 RESID 96 (E): N 119.000 119.000 120.283 -1.283 RESID 96 (E): HA 4.000 4.000 4.016 -0.016 RESID 96 (E): C 178.900 178.900 178.680 0.220 RESID 96 (E): CA 59.600 59.600 59.302 0.298 RESID 96 (E): CB 29.500 29.500 29.433 0.067 RESID 96 (E): H 8.330 8.330 8.112 0.218 RESID 97 (K): N 117.900 117.900 119.012 -1.112 RESID 97 (K): HA 4.090 4.090 4.030 0.060 RESID 97 (K): C 176.700 176.700 179.411 -2.711 RESID 97 (K): CA 58.900 58.900 59.368 -0.468 RESID 97 (K): CB 32.800 32.800 32.587 0.213 RESID 97 (K): H 7.970 7.970 7.742 0.228 RESID 98 (H): N 116.900 116.900 116.409 0.491 RESID 98 (H): HA 4.450 4.450 4.489 -0.039 RESID 98 (H): C 176.700 176.700 176.985 -0.285 RESID 98 (H): CA 58.800 58.800 58.571 0.230 RESID 98 (H): CB 31.800 31.800 30.252 1.548 RESID 98 (H): H 7.830 7.830 7.980 -0.150 RESID 99 (R): N 120.500 120.500 120.486 0.014 RESID 99 (R): HA 4.290 4.290 4.136 0.154 RESID 99 (R): C 176.700 176.700 177.772 -1.072 RESID 99 (R): CA 57.400 57.400 58.627 -1.227 RESID 99 (R): CB 30.100 30.100 30.549 -0.449 RESID 99 (R): H 8.250 8.250 7.883 0.367 RESID 100 (A): N 123.600 123.600 119.880 3.720 RESID 100 (A): HA 4.370 4.370 4.221 0.149 RESID 100 (A): C 178.000 178.000 177.765 0.235 RESID 100 (A): CA 52.900 52.900 54.050 -1.150 RESID 100 (A): CB 19.100 19.100 19.389 -0.289 RESID 100 (A): H 8.140 8.140 7.842 0.298 RESID 101 (A): N 122.800 122.800 119.627 3.173 RESID 101 (A): HA 4.360 4.360 3.757 0.603 RESID 101 (A): C 178.400 178.400 178.557 -0.157 RESID 101 (A): CA 52.800 52.800 53.707 -0.907 RESID 101 (A): CB 19.200 19.200 17.454 1.746 RESID 101 (A): H 8.110 8.110 8.007 0.103 RESID 102 (G): N 108.300 108.300 107.046 1.254 RESID 102 (G): C 173.600 173.600 174.649 -1.049 RESID 102 (G): CA 45.400 45.400 44.987 0.413 RESID 102 (G): H 8.300 8.300 8.389 -0.089 N HA C CA CB H RESID 15 (E): ----- -0.193 ----- 1.204 -0.749 ----- RESID 16 (N): ----- ----- -0.330 ----- ----- ----- RESID 17 (L): ----- -0.230 -0.373 0.950 -0.017 ----- RESID 18 (Y): ----- -0.162 0.133 0.268 -0.620 ----- RESID 19 (F): ----- ----- ----- -1.117 ----- ----- RESID 20 (Q): ----- -0.269 ----- 0.687 -1.310 ----- RESID 23 (M): ----- -0.005 ----- -0.682 ----- ----- RESID 24 (P): ----- -0.145 ----- 0.730 -0.379 ----- RESID 27 (M): ----- 0.241 -0.053 -0.704 -0.181 ----- RESID 28 (E): 1.704 -0.387 -0.898 0.276 0.198 -0.197 RESID 29 (D): -1.471 -0.013 0.440 1.007 1.197 0.160 RESID 30 (H): 0.745 0.223 0.895 -0.265 1.437 0.266 RESID 31 (L): -0.918 -0.129 0.456 0.228 -0.268 0.627 RESID 32 (L): -0.033 0.089 0.176 0.121 0.689 0.691 RESID 33 (T): 1.201 0.742 -0.530 1.612 -0.371 0.528 RESID 34 (V): -0.695 0.123 0.604 -0.260 -0.087 0.089 RESID 35 (L): 0.479 0.066 0.401 0.236 1.105 0.632 RESID 36 (S): 2.999 0.024 0.654 -0.612 0.624 0.510 RESID 37 (V): 0.576 -0.212 1.471 0.884 0.617 0.673 RESID 38 (A): -0.628 -0.284 -0.106 0.420 -0.652 0.688 RESID 39 (S): -3.737 -0.059 0.228 0.521 0.793 -0.048 RESID 40 (G): 2.726 ----- -0.177 0.982 ----- 0.242 RESID 41 (V): 4.147 -0.035 ----- 0.184 2.221 0.551 RESID 42 (P): ----- -0.254 -1.053 0.516 0.285 ----- RESID 43 (K): 4.266 -0.274 -0.576 0.568 0.766 -0.288 RESID 44 (E): -3.956 0.035 -0.057 0.096 -0.406 0.624 RESID 45 (E): 0.858 -0.059 0.070 -0.318 -0.614 0.355 RESID 46 (I): 0.821 -0.052 -0.563 0.660 -0.620 0.273 RESID 47 (S): 3.736 0.051 0.325 -0.700 -0.212 0.587 RESID 48 (R): -0.872 -0.711 -0.875 0.358 -0.138 0.170 RESID 49 (D): -3.007 0.062 0.401 -0.083 1.132 -0.381 RESID 50 (S): 3.107 -0.061 -1.911 1.783 -0.504 0.477 RESID 51 (R): 6.043 0.788 3.239 -2.079 1.897 1.625 RESID 52 (M): 10.560 -0.372 3.331 1.989 0.698 -0.238 RESID 53 (E): -1.203 0.111 -0.004 -0.107 -0.720 1.194 RESID 54 (D): 1.621 0.033 0.941 1.437 -0.672 -1.166 RESID 55 (L): -0.239 -0.041 -0.511 0.082 0.198 -0.280 RESID 56 (A): -7.996 0.336 -0.783 -2.420 -0.583 -0.681 RESID 57 (F): -6.907 0.061 0.854 -0.495 1.581 -0.533 RESID 58 (D): -3.897 0.223 ----- -0.848 -1.105 -0.036 RESID 59 (S): ----- 0.090 0.671 -0.528 -0.261 -0.703 RESID 60 (L): 2.787 0.108 1.474 -0.057 -0.935 0.337 RESID 61 (V): 3.324 0.078 ----- -0.090 0.652 0.364 RESID 62 (V): -2.070 -0.350 -0.532 0.944 0.558 -0.517 RESID 63 (S): -0.766 0.108 0.293 -0.196 -0.073 0.164 RESID 64 (E): 1.375 0.158 0.397 0.188 -0.293 -0.050 RESID 65 (L): -0.640 -0.155 -0.543 0.604 0.257 0.949 RESID 66 (S): -2.921 -0.567 1.487 -0.420 -0.651 0.577 RESID 67 (L): 3.773 -0.110 1.041 1.316 1.107 0.238 RESID 68 (K): -1.250 0.151 0.591 0.258 0.961 0.596 RESID 69 (L): 0.379 0.138 0.636 0.813 -0.785 1.042 RESID 70 (R): 1.278 0.109 0.638 0.475 0.438 -0.022 RESID 71 (K): 1.530 -0.080 0.103 1.055 1.115 0.930 RESID 72 (E): -6.237 0.369 0.560 -1.232 0.131 0.857 RESID 73 (F): -2.803 0.220 -0.228 -0.094 0.021 -0.376 RESID 74 (G): 1.398 ----- -0.256 1.421 ----- -0.387 RESID 75 (V): -0.487 -0.012 -0.685 -0.051 1.221 0.075 RESID 76 (T): -2.714 0.245 -2.419 -2.560 1.295 0.327 RESID 77 (G): -6.902 ----- 1.940 0.344 ----- 0.154 RESID 78 (V): -7.977 1.301 0.234 -3.328 2.040 0.483 RESID 79 (D): 1.937 -0.137 0.144 0.760 -0.763 -0.399 RESID 80 (D): -1.887 0.009 -0.643 -0.561 -0.567 -0.119 RESID 81 (E): -1.477 -0.045 1.231 0.240 0.746 0.281 RESID 82 (L): 0.262 -0.034 -0.414 0.120 0.566 0.141 RESID 83 (D): -3.544 0.100 -1.096 -0.470 0.267 -0.182 RESID 84 (L): -3.317 0.191 0.655 -1.762 0.525 -0.293 RESID 85 (L): -0.577 -0.003 0.800 -0.070 1.368 -0.656 RESID 86 (E): -2.226 0.382 3.303 1.252 1.317 0.827 RESID 87 (T): 0.946 0.892 -0.530 -0.770 1.353 0.326 RESID 88 (V): -0.213 -0.354 0.632 0.799 -0.220 -0.647 RESID 89 (D): 0.538 -0.185 -0.177 0.055 1.290 0.528 RESID 90 (E): -3.400 -0.183 0.745 0.849 1.368 0.032 RESID 91 (L): 0.414 0.175 -0.780 -0.165 -1.052 0.137 RESID 92 (F): 1.054 -0.072 0.466 -1.645 -0.784 0.119 RESID 93 (Q): -0.702 0.061 -0.210 0.719 0.493 0.236 RESID 94 (L): -0.269 0.128 -0.044 0.947 0.580 -0.052 RESID 95 (V): 0.688 0.133 -0.480 0.543 -0.025 0.229 RESID 96 (E): -1.283 -0.016 0.220 0.298 0.067 0.218 RESID 97 (K): -1.112 0.060 -2.711 -0.468 0.213 0.228 RESID 98 (H): 0.491 -0.039 -0.285 0.230 1.548 -0.150 RESID 99 (R): 0.014 0.154 -1.072 -1.227 -0.449 0.367 RESID 100 (A): 3.720 0.149 0.235 -1.150 -0.289 0.298 RESID 101 (A): 3.173 0.603 -0.157 -0.907 1.746 0.103 RESID 102 (G): 1.254 ----- -1.049 0.413 ----- -0.089 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 73 Average Difference: 0.197 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 87 Average Difference: -0.069 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 76 Average Difference: -0.132 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 84 Average Difference: -0.056 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 78 Average Difference: -0.285 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 74 Average Difference: -0.184 +/- 0.487 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.335 0.015 RESID 14 (R): CA 56.300 56.300 55.986 0.314 RESID 14 (R): CB 30.700 30.700 29.310 1.390 RESID 15 (E): HA 4.240 4.240 4.318 -0.078 RESID 15 (E): CA 57.100 57.100 57.135 -0.035 RESID 15 (E): CB 29.900 29.900 29.926 -0.026 RESID 16 (N): C 175.100 175.100 174.601 0.499 RESID 17 (L): HA 4.240 4.240 4.423 -0.183 RESID 17 (L): C 177.000 177.000 176.184 0.816 RESID 17 (L): CA 55.500 55.500 54.269 1.231 RESID 17 (L): CB 42.200 42.200 39.327 2.873 RESID 18 (Y): HA 4.550 4.550 4.338 0.212 RESID 18 (Y): C 175.600 175.600 174.310 1.290 RESID 18 (Y): CA 57.800 57.800 59.034 -1.234 RESID 18 (Y): CB 38.600 38.600 37.886 0.714 RESID 19 (F): CA 57.800 57.800 57.727 0.072 RESID 20 (Q): HA 4.260 4.260 4.403 -0.143 RESID 20 (Q): CA 56.000 56.000 54.669 1.331 RESID 20 (Q): CB 29.200 29.200 30.636 -1.436 RESID 23 (M): HA 4.740 4.740 4.692 0.048 RESID 23 (M): CA 53.200 53.200 52.937 0.263 RESID 24 (P): HA 4.440 4.440 4.369 0.071 RESID 24 (P): CA 63.300 63.300 62.929 0.371 RESID 24 (P): CB 32.200 32.200 32.264 -0.064 RESID 27 (M): HA 4.350 4.350 4.869 -0.519 RESID 27 (M): C 177.700 177.700 177.119 0.581 RESID 27 (M): CA 58.900 58.900 56.774 2.126 RESID 27 (M): CB 32.800 32.800 34.314 -1.514 RESID 28 (E): N 119.500 119.500 122.046 -2.546 RESID 28 (E): HA 3.810 3.810 4.302 -0.492 RESID 28 (E): C 178.000 178.000 178.643 -0.643 RESID 28 (E): CA 60.200 60.200 60.446 -0.246 RESID 28 (E): CB 29.400 29.400 29.354 0.046 RESID 28 (E): H 8.360 8.360 8.539 -0.179 RESID 29 (D): N 117.800 117.800 118.144 -0.344 RESID 29 (D): HA 4.480 4.480 4.539 -0.059 RESID 29 (D): C 179.100 179.100 177.789 1.311 RESID 29 (D): CA 57.900 57.900 56.614 1.286 RESID 29 (D): CB 42.200 42.200 40.822 1.378 RESID 29 (D): H 8.260 8.260 8.047 0.213 RESID 30 (H): N 120.400 120.400 119.761 0.639 RESID 30 (H): HA 4.620 4.620 4.410 0.209 RESID 30 (H): C 178.200 178.200 177.293 0.907 RESID 30 (H): CA 58.600 58.600 58.906 -0.306 RESID 30 (H): CB 31.600 31.600 30.313 1.287 RESID 30 (H): H 8.360 8.360 7.776 0.584 RESID 31 (L): N 120.500 120.500 121.207 -0.707 RESID 31 (L): HA 4.050 4.050 4.214 -0.164 RESID 31 (L): C 178.700 178.700 178.301 0.399 RESID 31 (L): CA 58.100 58.100 57.804 0.296 RESID 31 (L): CB 41.300 41.300 42.079 -0.779 RESID 31 (L): H 8.770 8.770 8.124 0.646 RESID 32 (L): N 118.700 118.700 118.207 0.493 RESID 32 (L): HA 4.080 4.080 4.083 -0.003 RESID 32 (L): C 179.300 179.300 179.300 0.000 RESID 32 (L): CA 58.600 58.600 57.427 1.173 RESID 32 (L): CB 41.800 41.800 40.142 1.659 RESID 32 (L): H 8.640 8.640 7.900 0.740 RESID 33 (T): N 117.500 117.500 116.016 1.484 RESID 33 (T): HA 4.690 4.690 4.034 0.656 RESID 33 (T): C 176.000 176.000 176.896 -0.896 RESID 33 (T): CA 68.500 68.500 66.500 2.000 RESID 33 (T): CB 68.000 68.000 68.874 -0.874 RESID 33 (T): H 8.310 8.310 7.588 0.722 RESID 34 (V): N 121.300 121.300 121.804 -0.504 RESID 34 (V): HA 3.710 3.710 3.566 0.144 RESID 34 (V): C 178.600 178.600 177.635 0.965 RESID 34 (V): CA 66.500 66.500 66.676 -0.176 RESID 34 (V): CB 31.500 31.500 31.581 -0.081 RESID 34 (V): H 8.300 8.300 7.639 0.661 RESID 35 (L): N 119.200 119.200 119.214 -0.014 RESID 35 (L): HA 4.040 4.040 3.967 0.073 RESID 35 (L): C 179.700 179.700 179.155 0.545 RESID 35 (L): CA 57.900 57.900 57.969 -0.070 RESID 35 (L): CB 42.600 42.600 41.466 1.134 RESID 35 (L): H 8.510 8.510 8.032 0.478 RESID 36 (S): N 118.100 118.100 114.886 3.214 RESID 36 (S): HA 4.450 4.450 4.409 0.041 RESID 36 (S): C 177.400 177.400 176.870 0.530 RESID 36 (S): CA 60.600 60.600 61.254 -0.654 RESID 36 (S): CB 63.600 63.600 62.854 0.746 RESID 36 (S): H 8.590 8.590 8.011 0.579 RESID 37 (V): N 121.100 121.100 122.096 -0.996 RESID 37 (V): HA 3.740 3.740 3.789 -0.049 RESID 37 (V): C 179.000 179.000 177.210 1.790 RESID 37 (V): CA 65.900 65.900 65.933 -0.033 RESID 37 (V): CB 31.800 31.800 31.600 0.200 RESID 37 (V): H 8.650 8.650 7.640 1.010 RESID 38 (A): N 119.400 119.400 120.490 -1.090 RESID 38 (A): HA 4.240 4.240 4.187 0.053 RESID 38 (A): C 178.100 178.100 178.410 -0.310 RESID 38 (A): CA 54.600 54.600 54.603 -0.003 RESID 38 (A): CB 18.500 18.500 18.992 -0.492 RESID 38 (A): H 8.220 8.220 7.853 0.367 RESID 39 (S): N 108.300 108.300 111.892 -3.592 RESID 39 (S): HA 4.450 4.450 4.420 0.030 RESID 39 (S): C 175.900 175.900 176.144 -0.244 RESID 39 (S): CA 59.700 59.700 59.519 0.181 RESID 39 (S): CB 66.600 66.600 65.482 1.118 RESID 39 (S): H 8.070 8.070 8.102 -0.032 RESID 40 (G): N 112.800 112.800 110.583 2.217 RESID 40 (G): C 173.900 173.900 174.089 -0.189 RESID 40 (G): CA 45.900 45.900 44.926 0.974 RESID 40 (G): H 8.290 8.290 8.063 0.227 RESID 41 (V): N 125.300 125.300 119.569 5.731 RESID 41 (V): HA 4.360 4.360 4.625 -0.265 RESID 41 (V): CA 60.100 60.100 58.614 1.486 RESID 41 (V): CB 33.600 33.600 31.636 1.964 RESID 41 (V): H 8.060 8.060 7.467 0.593 RESID 42 (P): HA 4.260 4.260 4.391 -0.131 RESID 42 (P): C 177.200 177.200 177.544 -0.344 RESID 42 (P): CA 63.300 63.300 63.163 0.137 RESID 42 (P): CB 32.700 32.700 32.257 0.443 RESID 43 (K): N 125.300 125.300 121.430 3.870 RESID 43 (K): HA 3.740 3.740 4.023 -0.283 RESID 43 (K): C 178.200 178.200 179.015 -0.815 RESID 43 (K): CA 60.500 60.500 59.505 0.995 RESID 43 (K): CB 32.900 32.900 32.298 0.602 RESID 43 (K): H 8.530 8.530 8.634 -0.104 RESID 44 (E): N 114.600 114.600 119.038 -4.438 RESID 44 (E): HA 4.220 4.220 4.166 0.054 RESID 44 (E): C 177.300 177.300 177.423 -0.123 RESID 44 (E): CA 58.600 58.600 58.471 0.129 RESID 44 (E): CB 28.600 28.600 29.236 -0.636 RESID 44 (E): H 9.250 9.250 8.843 0.407 RESID 45 (E): N 117.600 117.600 116.786 0.814 RESID 45 (E): HA 4.370 4.370 4.320 0.050 RESID 45 (E): C 175.700 175.700 175.941 -0.241 RESID 45 (E): CA 55.900 55.900 56.410 -0.510 RESID 45 (E): CB 29.800 29.800 30.433 -0.633 RESID 45 (E): H 8.030 8.030 7.628 0.402 RESID 46 (I): N 121.600 121.600 119.723 1.877 RESID 46 (I): HA 4.160 4.160 4.251 -0.091 RESID 46 (I): C 174.100 174.100 174.802 -0.702 RESID 46 (I): CA 61.700 61.700 60.560 1.140 RESID 46 (I): CB 39.100 39.100 38.867 0.233 RESID 46 (I): H 7.690 7.690 7.384 0.306 RESID 47 (S): N 121.200 121.200 121.307 -0.107 RESID 47 (S): HA 4.880 4.880 4.747 0.133 RESID 47 (S): C 175.500 175.500 175.854 -0.354 RESID 47 (S): CA 56.200 56.200 55.958 0.242 RESID 47 (S): CB 66.600 66.600 65.302 1.298 RESID 47 (S): H 8.830 8.830 8.441 0.389 RESID 48 (R): N 120.500 120.500 120.517 -0.017 RESID 48 (R): HA 3.750 3.750 4.420 -0.670 RESID 48 (R): C 175.700 175.700 176.616 -0.916 RESID 48 (R): CA 59.200 59.200 58.987 0.213 RESID 48 (R): CB 29.800 29.800 30.128 -0.328 RESID 48 (R): H 8.980 8.980 8.854 0.126 RESID 49 (D): N 113.700 113.700 119.242 -5.542 RESID 49 (D): HA 4.740 4.740 4.516 0.224 RESID 49 (D): C 176.900 176.900 175.666 1.234 RESID 49 (D): CA 53.800 53.800 56.258 -2.458 RESID 49 (D): CB 41.200 41.200 40.354 0.846 RESID 49 (D): H 7.900 7.900 7.897 0.003 RESID 50 (S): N 118.800 118.800 114.864 3.936 RESID 50 (S): HA 4.270 4.270 4.385 -0.115 RESID 50 (S): C 173.000 173.000 174.956 -1.956 RESID 50 (S): CA 61.400 61.400 59.201 2.199 RESID 50 (S): CB 63.100 63.100 63.826 -0.726 RESID 50 (S): H 7.900 7.900 7.255 0.645 RESID 51 (R): N 123.000 123.000 121.759 1.241 RESID 51 (R): HA 4.750 4.750 4.529 0.221 RESID 51 (R): C 178.000 178.000 176.588 1.412 RESID 51 (R): CA 55.300 55.300 56.224 -0.924 RESID 51 (R): CB 30.200 30.200 31.181 -0.981 RESID 51 (R): H 9.090 9.090 8.708 0.382 RESID 52 (M): N 122.900 122.900 116.817 6.083 RESID 52 (M): HA 3.950 3.950 4.629 -0.679 RESID 52 (M): C 179.600 179.600 177.158 2.442 RESID 52 (M): CA 57.700 57.700 56.386 1.314 RESID 52 (M): CB 30.000 30.000 34.054 -4.054 RESID 52 (M): H 8.100 8.100 8.333 -0.233 RESID 53 (E): N 118.000 118.000 119.935 -1.935 RESID 53 (E): HA 4.300 4.300 4.419 -0.119 RESID 53 (E): C 177.800 177.800 176.668 1.132 RESID 53 (E): CA 58.400 58.400 59.508 -1.108 RESID 53 (E): CB 29.100 29.100 29.144 -0.044 RESID 53 (E): H 9.220 9.220 8.427 0.793 RESID 54 (D): N 118.800 118.800 116.481 2.319 RESID 54 (D): HA 4.740 4.740 4.741 -0.001 RESID 54 (D): C 176.500 176.500 175.342 1.158 RESID 54 (D): CA 55.900 55.900 53.957 1.943 RESID 54 (D): CB 40.600 40.600 40.650 -0.050 RESID 54 (D): H 7.340 7.340 8.062 -0.722 RESID 55 (L): N 120.100 120.100 118.018 2.082 RESID 55 (L): HA 4.450 4.450 4.548 -0.098 RESID 55 (L): C 176.900 176.900 176.283 0.617 RESID 55 (L): CA 54.800 54.800 54.616 0.184 RESID 55 (L): CB 42.400 42.400 44.368 -1.968 RESID 55 (L): H 7.540 7.540 7.872 -0.332 RESID 56 (A): N 118.800 118.800 119.187 -0.387 RESID 56 (A): HA 4.200 4.200 4.473 -0.273 RESID 56 (A): C 176.600 176.600 176.259 0.341 RESID 56 (A): CA 51.800 51.800 52.355 -0.555 RESID 56 (A): CB 16.800 16.800 21.147 -4.347 RESID 56 (A): H 7.900 7.900 7.926 -0.026 RESID 57 (F): N 118.200 118.200 123.960 -5.760 RESID 57 (F): HA 4.290 4.290 4.286 0.004 RESID 57 (F): C 175.300 175.300 174.079 1.221 RESID 57 (F): CA 59.000 59.000 59.380 -0.380 RESID 57 (F): CB 39.500 39.500 37.731 1.769 RESID 57 (F): H 7.490 7.490 7.862 -0.372 RESID 58 (D): N 121.100 121.100 126.468 -5.368 RESID 58 (D): HA 4.700 4.700 4.398 0.302 RESID 58 (D): CA 53.100 53.100 54.229 -1.129 RESID 58 (D): CB 42.200 42.200 42.617 -0.417 RESID 58 (D): H 7.430 7.430 7.723 -0.293 RESID 59 (S): HA 4.190 4.190 4.078 0.112 RESID 59 (S): C 176.300 176.300 175.827 0.473 RESID 59 (S): CA 61.300 61.300 62.414 -1.115 RESID 59 (S): CB 63.000 63.000 63.205 -0.205 RESID 59 (S): H 7.940 7.940 8.572 -0.632 RESID 60 (L): N 124.400 124.400 122.217 2.183 RESID 60 (L): HA 4.280 4.280 4.189 0.091 RESID 60 (L): C 179.500 179.500 177.640 1.860 RESID 60 (L): CA 57.600 57.600 57.631 -0.031 RESID 60 (L): CB 41.100 41.100 42.125 -1.025 RESID 60 (L): H 8.080 8.080 7.731 0.349 RESID 61 (V): N 121.600 121.600 118.670 2.930 RESID 61 (V): HA 3.690 3.690 3.668 0.022 RESID 61 (V): CA 65.900 65.900 65.867 0.033 RESID 61 (V): CB 32.100 32.100 31.439 0.661 RESID 61 (V): H 7.970 7.970 7.526 0.444 RESID 62 (V): N 119.400 119.400 120.908 -1.508 RESID 62 (V): HA 3.340 3.340 3.628 -0.288 RESID 62 (V): C 177.600 177.600 177.742 -0.142 RESID 62 (V): CA 67.400 67.400 66.278 1.122 RESID 62 (V): CB 31.400 31.400 30.523 0.877 RESID 62 (V): H 7.980 7.980 8.633 -0.653 RESID 63 (S): N 114.900 114.900 116.401 -1.501 RESID 63 (S): HA 4.260 4.260 4.122 0.138 RESID 63 (S): C 177.200 177.200 176.737 0.463 RESID 63 (S): CA 61.700 61.700 62.238 -0.538 RESID 63 (S): CB 62.600 62.600 62.839 -0.239 RESID 63 (S): H 7.930 7.930 7.772 0.158 RESID 64 (E): N 123.000 123.000 121.869 1.131 RESID 64 (E): HA 4.250 4.250 4.146 0.104 RESID 64 (E): C 179.000 179.000 178.909 0.091 RESID 64 (E): CA 59.000 59.000 58.715 0.285 RESID 64 (E): CB 29.400 29.400 29.454 -0.054 RESID 64 (E): H 7.890 7.890 7.802 0.088 RESID 65 (L): N 120.300 120.300 120.896 -0.596 RESID 65 (L): HA 3.920 3.920 4.075 -0.155 RESID 65 (L): C 178.000 178.000 178.311 -0.311 RESID 65 (L): CA 57.900 57.900 57.992 -0.092 RESID 65 (L): CB 42.000 42.000 41.731 0.269 RESID 65 (L): H 8.690 8.690 8.090 0.600 RESID 66 (S): N 113.100 113.100 114.586 -1.486 RESID 66 (S): HA 3.840 3.840 4.156 -0.316 RESID 66 (S): C 178.300 178.300 176.740 1.560 RESID 66 (S): CA 61.600 61.600 61.366 0.234 RESID 66 (S): CB 62.500 62.500 62.942 -0.442 RESID 66 (S): H 8.740 8.740 8.095 0.645 RESID 67 (L): N 121.000 121.000 122.698 -1.698 RESID 67 (L): HA 4.230 4.230 4.022 0.208 RESID 67 (L): C 179.300 179.300 178.258 1.042 RESID 67 (L): CA 58.400 58.400 58.111 0.289 RESID 67 (L): CB 41.900 41.900 41.821 0.079 RESID 67 (L): H 7.720 7.720 7.882 -0.162 RESID 68 (K): N 119.000 119.000 119.431 -0.431 RESID 68 (K): HA 4.160 4.160 4.164 -0.004 RESID 68 (K): C 179.700 179.700 179.301 0.399 RESID 68 (K): CA 58.800 58.800 58.914 -0.114 RESID 68 (K): CB 32.800 32.800 32.144 0.656 RESID 68 (K): H 8.330 8.330 7.498 0.832 RESID 69 (L): N 119.400 119.400 120.440 -1.040 RESID 69 (L): HA 4.260 4.260 4.149 0.111 RESID 69 (L): C 180.100 180.100 178.884 1.216 RESID 69 (L): CA 58.400 58.400 57.904 0.496 RESID 69 (L): CB 40.700 40.700 41.642 -0.942 RESID 69 (L): H 9.110 9.110 8.298 0.812 RESID 70 (R): N 121.300 121.300 118.646 2.654 RESID 70 (R): HA 4.100 4.100 4.166 -0.066 RESID 70 (R): C 178.800 178.800 178.537 0.263 RESID 70 (R): CA 59.900 59.900 59.194 0.707 RESID 70 (R): CB 30.300 30.300 29.959 0.341 RESID 70 (R): H 7.850 7.850 8.136 -0.286 RESID 71 (K): N 118.500 118.500 117.882 0.618 RESID 71 (K): HA 4.140 4.140 4.207 -0.067 RESID 71 (K): C 178.500 178.500 178.996 -0.496 RESID 71 (K): CA 59.300 59.300 58.964 0.336 RESID 71 (K): CB 33.600 33.600 32.543 1.057 RESID 71 (K): H 8.480 8.480 7.979 0.501 RESID 72 (E): N 113.300 113.300 118.812 -5.512 RESID 72 (E): HA 4.360 4.360 4.155 0.205 RESID 72 (E): C 177.300 177.300 178.532 -1.232 RESID 72 (E): CA 57.000 57.000 58.747 -1.747 RESID 72 (E): CB 30.100 30.100 29.941 0.159 RESID 72 (E): H 8.850 8.850 7.795 1.055 RESID 73 (F): N 112.100 112.100 116.581 -4.481 RESID 73 (F): HA 4.900 4.900 4.499 0.401 RESID 73 (F): C 175.700 175.700 176.319 -0.619 RESID 73 (F): CA 57.200 57.200 59.141 -1.941 RESID 73 (F): CB 41.200 41.200 39.687 1.513 RESID 73 (F): H 7.220 7.220 8.087 -0.867 RESID 74 (G): N 109.500 109.500 106.638 2.862 RESID 74 (G): C 174.100 174.100 174.346 -0.246 RESID 74 (G): CA 46.700 46.700 44.966 1.734 RESID 74 (G): H 7.570 7.570 7.948 -0.378 RESID 75 (V): N 121.600 121.600 122.950 -1.350 RESID 75 (V): HA 4.060 4.060 4.094 -0.034 RESID 75 (V): C 174.600 174.600 175.289 -0.689 RESID 75 (V): CA 61.900 61.900 61.725 0.175 RESID 75 (V): CB 32.700 32.700 30.740 1.960 RESID 75 (V): H 7.630 7.630 7.817 -0.187 RESID 76 (T): N 118.700 118.700 117.565 1.135 RESID 76 (T): HA 4.590 4.590 4.437 0.153 RESID 76 (T): C 173.200 173.200 175.571 -2.371 RESID 76 (T): CA 59.800 59.800 62.431 -2.631 RESID 76 (T): CB 71.500 71.500 69.599 1.901 RESID 76 (T): H 8.280 8.280 7.798 0.482 RESID 77 (G): N 110.000 110.000 114.560 -4.560 RESID 77 (G): C 176.500 176.500 174.356 2.144 RESID 77 (G): CA 46.600 46.600 46.083 0.517 RESID 77 (G): H 8.450 8.450 8.384 0.066 RESID 78 (V): N 111.400 111.400 120.198 -8.798 RESID 78 (V): HA 4.810 4.810 3.585 1.225 RESID 78 (V): C 176.300 176.300 176.409 -0.109 RESID 78 (V): CA 59.800 59.800 63.277 -3.477 RESID 78 (V): CB 32.100 32.100 29.787 2.313 RESID 78 (V): H 8.490 8.490 8.528 -0.038 RESID 79 (D): N 122.800 122.800 120.580 2.220 RESID 79 (D): HA 4.140 4.140 4.236 -0.096 RESID 79 (D): C 178.100 178.100 177.771 0.329 RESID 79 (D): CA 58.600 58.600 57.821 0.779 RESID 79 (D): CB 39.700 39.700 40.497 -0.797 RESID 79 (D): H 8.330 8.330 8.534 -0.204 RESID 80 (D): N 117.100 117.100 118.096 -0.996 RESID 80 (D): HA 4.410 4.410 4.437 -0.027 RESID 80 (D): C 178.200 178.200 178.304 -0.104 RESID 80 (D): CA 56.600 56.600 56.930 -0.330 RESID 80 (D): CB 39.800 39.800 40.852 -1.052 RESID 80 (D): H 8.530 8.530 8.482 0.048 RESID 81 (E): N 119.300 119.300 119.155 0.145 RESID 81 (E): HA 4.090 4.090 4.163 -0.073 RESID 81 (E): C 180.100 180.100 178.274 1.826 RESID 81 (E): CA 58.900 58.900 58.416 0.484 RESID 81 (E): CB 30.000 30.000 29.640 0.360 RESID 81 (E): H 7.970 7.970 7.754 0.216 RESID 82 (L): N 119.100 119.100 117.335 1.765 RESID 82 (L): HA 3.920 3.920 4.114 -0.194 RESID 82 (L): C 178.200 178.200 179.007 -0.807 RESID 82 (L): CA 57.700 57.700 57.149 0.551 RESID 82 (L): CB 42.200 42.200 41.997 0.203 RESID 82 (L): H 8.200 8.200 8.008 0.192 RESID 83 (D): N 114.600 114.600 119.649 -5.049 RESID 83 (D): HA 4.470 4.470 4.498 -0.028 RESID 83 (D): C 176.800 176.800 177.715 -0.915 RESID 83 (D): CA 56.200 56.200 56.489 -0.289 RESID 83 (D): CB 41.600 41.600 41.284 0.316 RESID 83 (D): H 7.450 7.450 7.706 -0.256 RESID 84 (L): N 115.900 115.900 118.930 -3.030 RESID 84 (L): HA 4.440 4.440 4.258 0.182 RESID 84 (L): C 177.800 177.800 176.964 0.836 RESID 84 (L): CA 54.200 54.200 55.215 -1.015 RESID 84 (L): CB 43.100 43.100 41.758 1.342 RESID 84 (L): H 7.140 7.140 7.511 -0.371 RESID 85 (L): N 119.300 119.300 118.201 1.099 RESID 85 (L): HA 4.150 4.150 4.444 -0.294 RESID 85 (L): C 177.100 177.100 176.510 0.590 RESID 85 (L): CA 55.800 55.800 54.927 0.873 RESID 85 (L): CB 42.800 42.800 42.779 0.021 RESID 85 (L): H 7.130 7.130 7.063 0.067 RESID 86 (E): N 120.000 120.000 119.905 0.095 RESID 86 (E): HA 4.550 4.550 4.441 0.109 RESID 86 (E): C 179.100 179.100 175.377 3.723 RESID 86 (E): CA 57.800 57.800 56.409 1.391 RESID 86 (E): CB 32.200 32.200 33.112 -0.912 RESID 86 (E): H 9.470 9.470 8.757 0.713 RESID 87 (T): N 109.500 109.500 109.870 -0.370 RESID 87 (T): HA 5.300 5.300 4.808 0.492 RESID 87 (T): C 174.600 174.600 175.670 -1.070 RESID 87 (T): CA 59.000 59.000 60.005 -1.005 RESID 87 (T): CB 73.400 73.400 71.883 1.517 RESID 87 (T): H 7.730 7.730 7.534 0.196 RESID 88 (V): N 121.700 121.700 120.598 1.102 RESID 88 (V): HA 3.460 3.460 3.538 -0.078 RESID 88 (V): C 178.200 178.200 177.184 1.016 RESID 88 (V): CA 66.500 66.500 66.706 -0.206 RESID 88 (V): CB 30.900 30.900 31.486 -0.586 RESID 88 (V): H 8.340 8.340 8.219 0.121 RESID 89 (D): N 120.700 120.700 119.979 0.721 RESID 89 (D): HA 4.360 4.360 4.587 -0.227 RESID 89 (D): C 178.300 178.300 178.230 0.070 RESID 89 (D): CA 58.200 58.200 58.023 0.177 RESID 89 (D): CB 42.100 42.100 40.953 1.147 RESID 89 (D): H 8.540 8.540 8.251 0.289 RESID 90 (E): N 115.900 115.900 119.397 -3.497 RESID 90 (E): HA 3.970 3.970 4.120 -0.150 RESID 90 (E): C 179.900 179.900 178.694 1.206 RESID 90 (E): CA 59.400 59.400 58.828 0.572 RESID 90 (E): CB 30.700 30.700 29.753 0.947 RESID 90 (E): H 7.640 7.640 7.577 0.063 RESID 91 (L): N 122.300 122.300 121.128 1.172 RESID 91 (L): HA 4.170 4.170 3.938 0.232 RESID 91 (L): C 177.600 177.600 177.995 -0.395 RESID 91 (L): CA 57.700 57.700 57.324 0.376 RESID 91 (L): CB 40.500 40.500 41.241 -0.741 RESID 91 (L): H 7.670 7.670 7.446 0.224 RESID 92 (F): N 119.500 119.500 118.490 1.010 RESID 92 (F): HA 3.980 3.980 4.135 -0.155 RESID 92 (F): C 178.400 178.400 178.272 0.128 RESID 92 (F): CA 60.800 60.800 61.688 -0.888 RESID 92 (F): CB 37.600 37.600 38.245 -0.645 RESID 92 (F): H 8.320 8.320 8.019 0.301 RESID 93 (Q): N 116.900 116.900 118.798 -1.898 RESID 93 (Q): HA 4.090 4.090 4.087 0.003 RESID 93 (Q): C 178.400 178.400 178.476 -0.076 RESID 93 (Q): CA 59.000 59.000 58.479 0.521 RESID 93 (Q): CB 28.800 28.800 28.614 0.186 RESID 93 (Q): H 8.280 8.280 7.880 0.401 RESID 94 (L): N 122.100 122.100 122.093 0.007 RESID 94 (L): HA 4.230 4.230 4.051 0.179 RESID 94 (L): C 178.800 178.800 178.424 0.376 RESID 94 (L): CA 58.600 58.600 58.118 0.482 RESID 94 (L): CB 42.300 42.300 41.981 0.319 RESID 94 (L): H 7.890 7.890 7.893 -0.003 RESID 95 (V): N 118.800 118.800 117.905 0.895 RESID 95 (V): HA 3.430 3.430 3.566 -0.136 RESID 95 (V): C 177.600 177.600 178.350 -0.750 RESID 95 (V): CA 67.200 67.200 66.706 0.494 RESID 95 (V): CB 31.100 31.100 31.388 -0.288 RESID 95 (V): H 8.120 8.120 7.979 0.141 RESID 96 (E): N 119.000 119.000 120.327 -1.327 RESID 96 (E): HA 4.000 4.000 4.073 -0.073 RESID 96 (E): C 178.900 178.900 178.857 0.043 RESID 96 (E): CA 59.600 59.600 59.597 0.003 RESID 96 (E): CB 29.500 29.500 29.318 0.182 RESID 96 (E): H 8.330 8.330 8.110 0.220 RESID 97 (K): N 117.900 117.900 118.456 -0.556 RESID 97 (K): HA 4.090 4.090 4.108 -0.018 RESID 97 (K): C 176.700 176.700 179.575 -2.875 RESID 97 (K): CA 58.900 58.900 59.400 -0.500 RESID 97 (K): CB 32.800 32.800 32.576 0.224 RESID 97 (K): H 7.970 7.970 7.734 0.236 RESID 98 (H): N 116.900 116.900 117.651 -0.751 RESID 98 (H): HA 4.450 4.450 4.878 -0.428 RESID 98 (H): C 176.700 176.700 177.230 -0.530 RESID 98 (H): CA 58.800 58.800 58.150 0.650 RESID 98 (H): CB 31.800 31.800 30.256 1.544 RESID 98 (H): H 7.830 7.830 8.330 -0.500 RESID 99 (R): N 120.500 120.500 120.394 0.106 RESID 99 (R): HA 4.290 4.290 4.085 0.205 RESID 99 (R): C 176.700 176.700 178.043 -1.343 RESID 99 (R): CA 57.400 57.400 58.272 -0.872 RESID 99 (R): CB 30.100 30.100 30.220 -0.120 RESID 99 (R): H 8.250 8.250 7.969 0.281 RESID 100 (A): N 123.600 123.600 120.811 2.789 RESID 100 (A): HA 4.370 4.370 4.221 0.149 RESID 100 (A): C 178.000 178.000 176.925 1.075 RESID 100 (A): CA 52.900 52.900 53.882 -0.982 RESID 100 (A): CB 19.100 19.100 19.634 -0.534 RESID 100 (A): H 8.140 8.140 7.792 0.348 RESID 101 (A): N 122.800 122.800 119.651 3.149 RESID 101 (A): HA 4.360 4.360 4.535 -0.175 RESID 101 (A): C 178.400 178.400 176.666 1.734 RESID 101 (A): CA 52.800 52.800 51.862 0.938 RESID 101 (A): CB 19.200 19.200 20.783 -1.583 RESID 101 (A): H 8.110 8.110 7.523 0.587 RESID 102 (G): N 108.300 108.300 109.435 -1.135 RESID 102 (G): C 173.600 173.600 173.987 -0.387 RESID 102 (G): CA 45.400 45.400 44.904 0.496 RESID 102 (G): H 8.300 8.300 8.770 -0.470 N HA C CA CB H RESID 15 (E): ----- -0.078 ----- -0.035 -0.026 ----- RESID 16 (N): ----- ----- 0.499 ----- ----- ----- RESID 17 (L): ----- -0.183 0.816 1.231 2.873 ----- RESID 18 (Y): ----- 0.212 1.290 -1.234 0.714 ----- RESID 19 (F): ----- ----- ----- 0.072 ----- ----- RESID 20 (Q): ----- -0.143 ----- 1.331 -1.436 ----- RESID 23 (M): ----- 0.048 ----- 0.263 ----- ----- RESID 24 (P): ----- 0.071 ----- 0.371 -0.064 ----- RESID 27 (M): ----- -0.519 0.581 2.126 -1.514 ----- RESID 28 (E): -2.546 -0.492 -0.643 -0.246 0.046 -0.179 RESID 29 (D): -0.344 -0.059 1.311 1.286 1.378 0.213 RESID 30 (H): 0.639 0.209 0.907 -0.306 1.287 0.584 RESID 31 (L): -0.707 -0.164 0.399 0.296 -0.779 0.646 RESID 32 (L): 0.493 -0.003 0.000 1.173 1.659 0.740 RESID 33 (T): 1.484 0.656 -0.896 2.000 -0.874 0.722 RESID 34 (V): -0.504 0.144 0.965 -0.176 -0.081 0.661 RESID 35 (L): -0.014 0.073 0.545 -0.070 1.134 0.478 RESID 36 (S): 3.214 0.041 0.530 -0.654 0.746 0.579 RESID 37 (V): -0.996 -0.049 1.790 -0.033 0.200 1.010 RESID 38 (A): -1.090 0.053 -0.310 -0.003 -0.492 0.367 RESID 39 (S): -3.592 0.030 -0.244 0.181 1.118 -0.032 RESID 40 (G): 2.217 ----- -0.189 0.974 ----- 0.227 RESID 41 (V): 5.731 -0.265 ----- 1.486 1.964 0.593 RESID 42 (P): ----- -0.131 -0.344 0.137 0.443 ----- RESID 43 (K): 3.870 -0.283 -0.815 0.995 0.602 -0.104 RESID 44 (E): -4.438 0.054 -0.123 0.129 -0.636 0.407 RESID 45 (E): 0.814 0.050 -0.241 -0.510 -0.633 0.402 RESID 46 (I): 1.877 -0.091 -0.702 1.140 0.233 0.306 RESID 47 (S): -0.107 0.133 -0.354 0.242 1.298 0.389 RESID 48 (R): -0.017 -0.670 -0.916 0.213 -0.328 0.126 RESID 49 (D): -5.542 0.224 1.234 -2.458 0.846 0.003 RESID 50 (S): 3.936 -0.115 -1.956 2.199 -0.726 0.645 RESID 51 (R): 1.241 0.221 1.412 -0.924 -0.981 0.382 RESID 52 (M): 6.083 -0.679 2.442 1.314 -4.054 -0.233 RESID 53 (E): -1.935 -0.119 1.132 -1.108 -0.044 0.793 RESID 54 (D): 2.319 -0.001 1.158 1.943 -0.050 -0.722 RESID 55 (L): 2.082 -0.098 0.617 0.184 -1.968 -0.332 RESID 56 (A): -0.387 -0.273 0.341 -0.555 -4.347 -0.026 RESID 57 (F): -5.760 0.004 1.221 -0.380 1.769 -0.372 RESID 58 (D): -5.368 0.302 ----- -1.129 -0.417 -0.293 RESID 59 (S): ----- 0.112 0.473 -1.115 -0.205 -0.632 RESID 60 (L): 2.183 0.091 1.860 -0.031 -1.025 0.349 RESID 61 (V): 2.930 0.022 ----- 0.033 0.661 0.444 RESID 62 (V): -1.508 -0.288 -0.142 1.122 0.877 -0.653 RESID 63 (S): -1.501 0.138 0.463 -0.538 -0.239 0.158 RESID 64 (E): 1.131 0.104 0.091 0.285 -0.054 0.088 RESID 65 (L): -0.596 -0.155 -0.311 -0.092 0.269 0.600 RESID 66 (S): -1.486 -0.316 1.560 0.234 -0.442 0.645 RESID 67 (L): -1.698 0.208 1.042 0.289 0.079 -0.162 RESID 68 (K): -0.431 -0.004 0.399 -0.114 0.656 0.832 RESID 69 (L): -1.040 0.111 1.216 0.496 -0.942 0.812 RESID 70 (R): 2.654 -0.066 0.263 0.707 0.341 -0.286 RESID 71 (K): 0.618 -0.067 -0.496 0.336 1.057 0.501 RESID 72 (E): -5.512 0.205 -1.232 -1.747 0.159 1.055 RESID 73 (F): -4.481 0.401 -0.619 -1.941 1.513 -0.867 RESID 74 (G): 2.862 ----- -0.246 1.734 ----- -0.378 RESID 75 (V): -1.350 -0.034 -0.689 0.175 1.960 -0.187 RESID 76 (T): 1.135 0.153 -2.371 -2.631 1.901 0.482 RESID 77 (G): -4.560 ----- 2.144 0.517 ----- 0.066 RESID 78 (V): -8.798 1.225 -0.109 -3.477 2.313 -0.038 RESID 79 (D): 2.220 -0.096 0.329 0.779 -0.797 -0.204 RESID 80 (D): -0.996 -0.027 -0.104 -0.330 -1.052 0.048 RESID 81 (E): 0.145 -0.073 1.826 0.484 0.360 0.216 RESID 82 (L): 1.765 -0.194 -0.807 0.551 0.203 0.192 RESID 83 (D): -5.049 -0.028 -0.915 -0.289 0.316 -0.256 RESID 84 (L): -3.030 0.182 0.836 -1.015 1.342 -0.371 RESID 85 (L): 1.099 -0.294 0.590 0.873 0.021 0.067 RESID 86 (E): 0.095 0.109 3.723 1.391 -0.912 0.713 RESID 87 (T): -0.370 0.492 -1.070 -1.005 1.517 0.196 RESID 88 (V): 1.102 -0.078 1.016 -0.206 -0.586 0.121 RESID 89 (D): 0.721 -0.227 0.070 0.177 1.147 0.289 RESID 90 (E): -3.497 -0.150 1.206 0.572 0.947 0.063 RESID 91 (L): 1.172 0.232 -0.395 0.376 -0.741 0.224 RESID 92 (F): 1.010 -0.155 0.128 -0.888 -0.645 0.301 RESID 93 (Q): -1.898 0.003 -0.076 0.521 0.186 0.401 RESID 94 (L): 0.007 0.179 0.376 0.482 0.319 -0.003 RESID 95 (V): 0.895 -0.136 -0.750 0.494 -0.288 0.141 RESID 96 (E): -1.327 -0.073 0.043 0.003 0.182 0.220 RESID 97 (K): -0.556 -0.018 -2.875 -0.500 0.224 0.236 RESID 98 (H): -0.751 -0.428 -0.530 0.650 1.544 -0.500 RESID 99 (R): 0.106 0.205 -1.343 -0.872 -0.120 0.281 RESID 100 (A): 2.789 0.149 1.075 -0.982 -0.534 0.348 RESID 101 (A): 3.149 -0.175 1.734 0.938 -1.583 0.587 RESID 102 (G): -1.135 ----- -0.387 0.496 ----- -0.470 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 73 Average Difference: 0.262 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 87 Average Difference: -0.019 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 76 Average Difference: -0.243 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 84 Average Difference: -0.104 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 78 Average Difference: -0.130 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 74 Average Difference: -0.184 +/- 0.422 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.350 -0.000 RESID 14 (R): CA 56.300 56.300 55.167 1.133 RESID 14 (R): CB 30.700 30.700 31.141 -0.441 RESID 15 (E): HA 4.240 4.240 4.043 0.197 RESID 15 (E): CA 57.100 57.100 57.252 -0.152 RESID 15 (E): CB 29.900 29.900 28.994 0.906 RESID 16 (N): C 175.100 175.100 174.637 0.463 RESID 17 (L): HA 4.240 4.240 4.136 0.104 RESID 17 (L): C 177.000 177.000 175.797 1.203 RESID 17 (L): CA 55.500 55.500 54.342 1.158 RESID 17 (L): CB 42.200 42.200 40.088 2.112 RESID 18 (Y): HA 4.550 4.550 4.253 0.297 RESID 18 (Y): C 175.600 175.600 177.480 -1.880 RESID 18 (Y): CA 57.800 57.800 57.867 -0.067 RESID 18 (Y): CB 38.600 38.600 38.885 -0.285 RESID 19 (F): CA 57.800 57.800 59.911 -2.111 RESID 20 (Q): HA 4.260 4.260 4.555 -0.295 RESID 20 (Q): CA 56.000 56.000 55.434 0.566 RESID 20 (Q): CB 29.200 29.200 28.803 0.397 RESID 23 (M): HA 4.740 4.740 4.704 0.036 RESID 23 (M): CA 53.200 53.200 52.972 0.228 RESID 24 (P): HA 4.440 4.440 4.442 -0.002 RESID 24 (P): CA 63.300 63.300 62.701 0.599 RESID 24 (P): CB 32.200 32.200 32.385 -0.185 RESID 27 (M): HA 4.350 4.350 4.552 -0.202 RESID 27 (M): C 177.700 177.700 177.456 0.244 RESID 27 (M): CA 58.900 58.900 59.063 -0.163 RESID 27 (M): CB 32.800 32.800 32.968 -0.168 RESID 28 (E): N 119.500 119.500 119.463 0.037 RESID 28 (E): HA 3.810 3.810 4.231 -0.421 RESID 28 (E): C 178.000 178.000 178.658 -0.658 RESID 28 (E): CA 60.200 60.200 59.722 0.478 RESID 28 (E): CB 29.400 29.400 29.644 -0.244 RESID 28 (E): H 8.360 8.360 8.302 0.058 RESID 29 (D): N 117.800 117.800 118.285 -0.485 RESID 29 (D): HA 4.480 4.480 4.418 0.062 RESID 29 (D): C 179.100 179.100 178.044 1.056 RESID 29 (D): CA 57.900 57.900 57.562 0.338 RESID 29 (D): CB 42.200 42.200 40.906 1.294 RESID 29 (D): H 8.260 8.260 8.453 -0.193 RESID 30 (H): N 120.400 120.400 119.577 0.823 RESID 30 (H): HA 4.620 4.620 4.362 0.258 RESID 30 (H): C 178.200 178.200 177.347 0.853 RESID 30 (H): CA 58.600 58.600 58.970 -0.370 RESID 30 (H): CB 31.600 31.600 29.868 1.732 RESID 30 (H): H 8.360 8.360 7.814 0.546 RESID 31 (L): N 120.500 120.500 121.426 -0.926 RESID 31 (L): HA 4.050 4.050 4.090 -0.040 RESID 31 (L): C 178.700 178.700 178.369 0.331 RESID 31 (L): CA 58.100 58.100 58.068 0.032 RESID 31 (L): CB 41.300 41.300 41.528 -0.228 RESID 31 (L): H 8.770 8.770 8.172 0.598 RESID 32 (L): N 118.700 118.700 118.227 0.473 RESID 32 (L): HA 4.080 4.080 3.991 0.089 RESID 32 (L): C 179.300 179.300 179.103 0.197 RESID 32 (L): CA 58.600 58.600 58.182 0.418 RESID 32 (L): CB 41.800 41.800 41.143 0.657 RESID 32 (L): H 8.640 8.640 7.999 0.641 RESID 33 (T): N 117.500 117.500 116.510 0.990 RESID 33 (T): HA 4.690 4.690 3.958 0.732 RESID 33 (T): C 176.000 176.000 176.600 -0.600 RESID 33 (T): CA 68.500 68.500 66.848 1.652 RESID 33 (T): CB 68.000 68.000 68.269 -0.269 RESID 33 (T): H 8.310 8.310 7.566 0.744 RESID 34 (V): N 121.300 121.300 121.572 -0.272 RESID 34 (V): HA 3.710 3.710 3.581 0.129 RESID 34 (V): C 178.600 178.600 177.458 1.142 RESID 34 (V): CA 66.500 66.500 66.761 -0.261 RESID 34 (V): CB 31.500 31.500 31.443 0.057 RESID 34 (V): H 8.300 8.300 7.918 0.382 RESID 35 (L): N 119.200 119.200 118.580 0.620 RESID 35 (L): HA 4.040 4.040 4.008 0.032 RESID 35 (L): C 179.700 179.700 179.432 0.268 RESID 35 (L): CA 57.900 57.900 57.370 0.530 RESID 35 (L): CB 42.600 42.600 41.234 1.366 RESID 35 (L): H 8.510 8.510 7.891 0.619 RESID 36 (S): N 118.100 118.100 115.215 2.885 RESID 36 (S): HA 4.450 4.450 4.487 -0.037 RESID 36 (S): C 177.400 177.400 176.639 0.761 RESID 36 (S): CA 60.600 60.600 61.146 -0.546 RESID 36 (S): CB 63.600 63.600 62.937 0.663 RESID 36 (S): H 8.590 8.590 7.884 0.706 RESID 37 (V): N 121.100 121.100 120.124 0.976 RESID 37 (V): HA 3.740 3.740 3.900 -0.160 RESID 37 (V): C 179.000 179.000 176.822 2.178 RESID 37 (V): CA 65.900 65.900 64.768 1.132 RESID 37 (V): CB 31.800 31.800 31.770 0.030 RESID 37 (V): H 8.650 8.650 7.576 1.074 RESID 38 (A): N 119.400 119.400 121.093 -1.693 RESID 38 (A): HA 4.240 4.240 4.333 -0.093 RESID 38 (A): C 178.100 178.100 177.906 0.194 RESID 38 (A): CA 54.600 54.600 54.410 0.190 RESID 38 (A): CB 18.500 18.500 19.285 -0.785 RESID 38 (A): H 8.220 8.220 7.753 0.467 RESID 39 (S): N 108.300 108.300 111.241 -2.941 RESID 39 (S): HA 4.450 4.450 4.453 -0.003 RESID 39 (S): C 175.900 175.900 175.731 0.169 RESID 39 (S): CA 59.700 59.700 59.101 0.599 RESID 39 (S): CB 66.600 66.600 65.717 0.883 RESID 39 (S): H 8.070 8.070 7.894 0.176 RESID 40 (G): N 112.800 112.800 111.284 1.516 RESID 40 (G): C 173.900 173.900 174.001 -0.101 RESID 40 (G): CA 45.900 45.900 44.894 1.006 RESID 40 (G): H 8.290 8.290 8.005 0.285 RESID 41 (V): N 125.300 125.300 120.693 4.607 RESID 41 (V): HA 4.360 4.360 4.541 -0.181 RESID 41 (V): CA 60.100 60.100 59.095 1.005 RESID 41 (V): CB 33.600 33.600 31.965 1.635 RESID 41 (V): H 8.060 8.060 7.552 0.508 RESID 42 (P): HA 4.260 4.260 4.526 -0.266 RESID 42 (P): C 177.200 177.200 178.130 -0.930 RESID 42 (P): CA 63.300 63.300 62.242 1.058 RESID 42 (P): CB 32.700 32.700 32.650 0.050 RESID 43 (K): N 125.300 125.300 119.373 5.927 RESID 43 (K): HA 3.740 3.740 4.030 -0.290 RESID 43 (K): C 178.200 178.200 178.716 -0.516 RESID 43 (K): CA 60.500 60.500 59.802 0.698 RESID 43 (K): CB 32.900 32.900 32.120 0.780 RESID 43 (K): H 8.530 8.530 8.731 -0.201 RESID 44 (E): N 114.600 114.600 117.764 -3.164 RESID 44 (E): HA 4.220 4.220 4.143 0.077 RESID 44 (E): C 177.300 177.300 177.214 0.086 RESID 44 (E): CA 58.600 58.600 58.445 0.155 RESID 44 (E): CB 28.600 28.600 28.949 -0.349 RESID 44 (E): H 9.250 9.250 8.590 0.660 RESID 45 (E): N 117.600 117.600 115.590 2.010 RESID 45 (E): HA 4.370 4.370 4.400 -0.030 RESID 45 (E): C 175.700 175.700 176.249 -0.549 RESID 45 (E): CA 55.900 55.900 55.453 0.447 RESID 45 (E): CB 29.800 29.800 29.928 -0.129 RESID 45 (E): H 8.030 8.030 7.717 0.313 RESID 46 (I): N 121.600 121.600 120.659 0.941 RESID 46 (I): HA 4.160 4.160 4.249 -0.089 RESID 46 (I): C 174.100 174.100 174.812 -0.712 RESID 46 (I): CA 61.700 61.700 60.317 1.383 RESID 46 (I): CB 39.100 39.100 38.912 0.188 RESID 46 (I): H 7.690 7.690 7.272 0.418 RESID 47 (S): N 121.200 121.200 121.579 -0.379 RESID 47 (S): HA 4.880 4.880 4.768 0.112 RESID 47 (S): C 175.500 175.500 175.964 -0.464 RESID 47 (S): CA 56.200 56.200 57.119 -0.919 RESID 47 (S): CB 66.600 66.600 65.639 0.961 RESID 47 (S): H 8.830 8.830 8.357 0.473 RESID 48 (R): N 120.500 120.500 120.921 -0.421 RESID 48 (R): HA 3.750 3.750 4.377 -0.627 RESID 48 (R): C 175.700 175.700 176.516 -0.816 RESID 48 (R): CA 59.200 59.200 58.932 0.268 RESID 48 (R): CB 29.800 29.800 29.967 -0.167 RESID 48 (R): H 8.980 8.980 8.844 0.136 RESID 49 (D): N 113.700 113.700 115.696 -1.996 RESID 49 (D): HA 4.740 4.740 4.673 0.067 RESID 49 (D): C 176.900 176.900 175.783 1.117 RESID 49 (D): CA 53.800 53.800 53.494 0.306 RESID 49 (D): CB 41.200 41.200 40.564 0.636 RESID 49 (D): H 7.900 7.900 8.220 -0.320 RESID 50 (S): N 118.800 118.800 115.153 3.647 RESID 50 (S): HA 4.270 4.270 4.525 -0.255 RESID 50 (S): C 173.000 173.000 174.220 -1.220 RESID 50 (S): CA 61.400 61.400 57.969 3.431 RESID 50 (S): CB 63.100 63.100 64.449 -1.349 RESID 50 (S): H 7.900 7.900 7.536 0.364 RESID 51 (R): N 123.000 123.000 121.112 1.888 RESID 51 (R): HA 4.750 4.750 4.199 0.551 RESID 51 (R): C 178.000 178.000 175.790 2.210 RESID 51 (R): CA 55.300 55.300 56.737 -1.437 RESID 51 (R): CB 30.200 30.200 29.861 0.339 RESID 51 (R): H 9.090 9.090 8.659 0.431 RESID 52 (M): N 122.900 122.900 122.283 0.617 RESID 52 (M): HA 3.950 3.950 4.529 -0.579 RESID 52 (M): C 179.600 179.600 177.638 1.962 RESID 52 (M): CA 57.700 57.700 56.431 1.269 RESID 52 (M): CB 30.000 30.000 34.641 -4.641 RESID 52 (M): H 8.100 8.100 8.322 -0.222 RESID 53 (E): N 118.000 118.000 119.292 -1.292 RESID 53 (E): HA 4.300 4.300 3.929 0.371 RESID 53 (E): C 177.800 177.800 178.352 -0.552 RESID 53 (E): CA 58.400 58.400 59.276 -0.876 RESID 53 (E): CB 29.100 29.100 28.062 1.038 RESID 53 (E): H 9.220 9.220 8.270 0.950 RESID 54 (D): N 118.800 118.800 120.288 -1.488 RESID 54 (D): HA 4.740 4.740 4.433 0.307 RESID 54 (D): C 176.500 176.500 178.265 -1.765 RESID 54 (D): CA 55.900 55.900 56.446 -0.546 RESID 54 (D): CB 40.600 40.600 40.840 -0.240 RESID 54 (D): H 7.340 7.340 8.123 -0.783 RESID 55 (L): N 120.100 120.100 117.223 2.877 RESID 55 (L): HA 4.450 4.450 4.110 0.340 RESID 55 (L): C 176.900 176.900 176.036 0.864 RESID 55 (L): CA 54.800 54.800 56.078 -1.278 RESID 55 (L): CB 42.400 42.400 42.536 -0.136 RESID 55 (L): H 7.540 7.540 7.410 0.130 RESID 56 (A): N 118.800 118.800 117.652 1.148 RESID 56 (A): HA 4.200 4.200 4.497 -0.297 RESID 56 (A): C 176.600 176.600 174.841 1.759 RESID 56 (A): CA 51.800 51.800 52.358 -0.558 RESID 56 (A): CB 16.800 16.800 19.919 -3.119 RESID 56 (A): H 7.900 7.900 7.458 0.442 RESID 57 (F): N 118.200 118.200 120.713 -2.513 RESID 57 (F): HA 4.290 4.290 4.700 -0.410 RESID 57 (F): C 175.300 175.300 173.561 1.739 RESID 57 (F): CA 59.000 59.000 58.358 0.643 RESID 57 (F): CB 39.500 39.500 39.864 -0.363 RESID 57 (F): H 7.490 7.490 8.644 -1.154 RESID 58 (D): N 121.100 121.100 121.303 -0.203 RESID 58 (D): HA 4.700 4.700 4.902 -0.202 RESID 58 (D): CA 53.100 53.100 53.713 -0.613 RESID 58 (D): CB 42.200 42.200 43.337 -1.137 RESID 58 (D): H 7.430 7.430 7.665 -0.235 RESID 59 (S): HA 4.190 4.190 4.113 0.077 RESID 59 (S): C 176.300 176.300 176.027 0.273 RESID 59 (S): CA 61.300 61.300 62.093 -0.793 RESID 59 (S): CB 63.000 63.000 63.273 -0.273 RESID 59 (S): H 7.940 7.940 8.771 -0.831 RESID 60 (L): N 124.400 124.400 123.170 1.230 RESID 60 (L): HA 4.280 4.280 4.254 0.026 RESID 60 (L): C 179.500 179.500 178.206 1.294 RESID 60 (L): CA 57.600 57.600 57.325 0.275 RESID 60 (L): CB 41.100 41.100 42.043 -0.943 RESID 60 (L): H 8.080 8.080 7.634 0.446 RESID 61 (V): N 121.600 121.600 119.404 2.196 RESID 61 (V): HA 3.690 3.690 3.589 0.101 RESID 61 (V): CA 65.900 65.900 66.676 -0.776 RESID 61 (V): CB 32.100 32.100 31.534 0.566 RESID 61 (V): H 7.970 7.970 7.739 0.231 RESID 62 (V): N 119.400 119.400 120.625 -1.225 RESID 62 (V): HA 3.340 3.340 3.615 -0.275 RESID 62 (V): C 177.600 177.600 177.923 -0.323 RESID 62 (V): CA 67.400 67.400 66.785 0.615 RESID 62 (V): CB 31.400 31.400 31.244 0.156 RESID 62 (V): H 7.980 7.980 8.367 -0.387 RESID 63 (S): N 114.900 114.900 116.631 -1.731 RESID 63 (S): HA 4.260 4.260 4.084 0.176 RESID 63 (S): C 177.200 177.200 176.404 0.796 RESID 63 (S): CA 61.700 61.700 62.630 -0.930 RESID 63 (S): CB 62.600 62.600 62.969 -0.369 RESID 63 (S): H 7.930 7.930 8.073 -0.143 RESID 64 (E): N 123.000 123.000 121.936 1.064 RESID 64 (E): HA 4.250 4.250 4.115 0.135 RESID 64 (E): C 179.000 179.000 178.578 0.422 RESID 64 (E): CA 59.000 59.000 58.955 0.045 RESID 64 (E): CB 29.400 29.400 29.557 -0.157 RESID 64 (E): H 7.890 7.890 7.879 0.011 RESID 65 (L): N 120.300 120.300 119.939 0.361 RESID 65 (L): HA 3.920 3.920 4.134 -0.214 RESID 65 (L): C 178.000 178.000 178.518 -0.518 RESID 65 (L): CA 57.900 57.900 57.519 0.381 RESID 65 (L): CB 42.000 42.000 41.785 0.215 RESID 65 (L): H 8.690 8.690 8.169 0.521 RESID 66 (S): N 113.100 113.100 114.947 -1.847 RESID 66 (S): HA 3.840 3.840 4.152 -0.312 RESID 66 (S): C 178.300 178.300 176.798 1.502 RESID 66 (S): CA 61.600 61.600 61.864 -0.265 RESID 66 (S): CB 62.500 62.500 63.002 -0.502 RESID 66 (S): H 8.740 8.740 8.018 0.722 RESID 67 (L): N 121.000 121.000 122.056 -1.056 RESID 67 (L): HA 4.230 4.230 3.924 0.306 RESID 67 (L): C 179.300 179.300 178.663 0.637 RESID 67 (L): CA 58.400 58.400 58.142 0.258 RESID 67 (L): CB 41.900 41.900 41.593 0.307 RESID 67 (L): H 7.720 7.720 7.805 -0.085 RESID 68 (K): N 119.000 119.000 118.687 0.313 RESID 68 (K): HA 4.160 4.160 4.049 0.111 RESID 68 (K): C 179.700 179.700 179.463 0.237 RESID 68 (K): CA 58.800 58.800 58.805 -0.005 RESID 68 (K): CB 32.800 32.800 32.012 0.788 RESID 68 (K): H 8.330 8.330 7.747 0.583 RESID 69 (L): N 119.400 119.400 118.246 1.154 RESID 69 (L): HA 4.260 4.260 4.353 -0.093 RESID 69 (L): C 180.100 180.100 178.877 1.223 RESID 69 (L): CA 58.400 58.400 57.721 0.679 RESID 69 (L): CB 40.700 40.700 41.603 -0.903 RESID 69 (L): H 9.110 9.110 8.443 0.667 RESID 70 (R): N 121.300 121.300 120.391 0.909 RESID 70 (R): HA 4.100 4.100 4.006 0.094 RESID 70 (R): C 178.800 178.800 178.636 0.164 RESID 70 (R): CA 59.900 59.900 59.786 0.114 RESID 70 (R): CB 30.300 30.300 30.122 0.178 RESID 70 (R): H 7.850 7.850 7.851 -0.001 RESID 71 (K): N 118.500 118.500 118.371 0.129 RESID 71 (K): HA 4.140 4.140 4.114 0.026 RESID 71 (K): C 178.500 178.500 178.828 -0.328 RESID 71 (K): CA 59.300 59.300 58.830 0.470 RESID 71 (K): CB 33.600 33.600 32.149 1.451 RESID 71 (K): H 8.480 8.480 7.794 0.686 RESID 72 (E): N 113.300 113.300 117.696 -4.396 RESID 72 (E): HA 4.360 4.360 4.018 0.342 RESID 72 (E): C 177.300 177.300 177.533 -0.233 RESID 72 (E): CA 57.000 57.000 58.245 -1.245 RESID 72 (E): CB 30.100 30.100 29.728 0.372 RESID 72 (E): H 8.850 8.850 7.846 1.004 RESID 73 (F): N 112.100 112.100 115.649 -3.549 RESID 73 (F): HA 4.900 4.900 4.753 0.147 RESID 73 (F): C 175.700 175.700 176.315 -0.615 RESID 73 (F): CA 57.200 57.200 57.628 -0.428 RESID 73 (F): CB 41.200 41.200 40.368 0.832 RESID 73 (F): H 7.220 7.220 7.642 -0.422 RESID 74 (G): N 109.500 109.500 107.141 2.359 RESID 74 (G): C 174.100 174.100 174.601 -0.501 RESID 74 (G): CA 46.700 46.700 45.300 1.400 RESID 74 (G): H 7.570 7.570 8.011 -0.441 RESID 75 (V): N 121.600 121.600 121.739 -0.139 RESID 75 (V): HA 4.060 4.060 4.074 -0.014 RESID 75 (V): C 174.600 174.600 175.275 -0.675 RESID 75 (V): CA 61.900 61.900 62.972 -1.072 RESID 75 (V): CB 32.700 32.700 29.857 2.843 RESID 75 (V): H 7.630 7.630 7.772 -0.142 RESID 76 (T): N 118.700 118.700 118.704 -0.004 RESID 76 (T): HA 4.590 4.590 4.500 0.090 RESID 76 (T): C 173.200 173.200 175.189 -1.989 RESID 76 (T): CA 59.800 59.800 61.247 -1.447 RESID 76 (T): CB 71.500 71.500 70.957 0.544 RESID 76 (T): H 8.280 8.280 7.766 0.514 RESID 77 (G): N 110.000 110.000 113.795 -3.795 RESID 77 (G): C 176.500 176.500 174.763 1.737 RESID 77 (G): CA 46.600 46.600 45.554 1.046 RESID 77 (G): H 8.450 8.450 8.258 0.192 RESID 78 (V): N 111.400 111.400 120.028 -8.628 RESID 78 (V): HA 4.810 4.810 3.540 1.270 RESID 78 (V): C 176.300 176.300 176.055 0.245 RESID 78 (V): CA 59.800 59.800 62.575 -2.775 RESID 78 (V): CB 32.100 32.100 30.186 1.913 RESID 78 (V): H 8.490 8.490 8.588 -0.098 RESID 79 (D): N 122.800 122.800 121.126 1.674 RESID 79 (D): HA 4.140 4.140 4.241 -0.101 RESID 79 (D): C 178.100 178.100 177.636 0.464 RESID 79 (D): CA 58.600 58.600 57.959 0.641 RESID 79 (D): CB 39.700 39.700 40.396 -0.696 RESID 79 (D): H 8.330 8.330 8.498 -0.168 RESID 80 (D): N 117.100 117.100 118.138 -1.038 RESID 80 (D): HA 4.410 4.410 4.345 0.065 RESID 80 (D): C 178.200 178.200 178.545 -0.345 RESID 80 (D): CA 56.600 56.600 57.087 -0.487 RESID 80 (D): CB 39.800 39.800 40.409 -0.609 RESID 80 (D): H 8.530 8.530 8.688 -0.158 RESID 81 (E): N 119.300 119.300 119.442 -0.142 RESID 81 (E): HA 4.090 4.090 4.105 -0.015 RESID 81 (E): C 180.100 180.100 178.976 1.124 RESID 81 (E): CA 58.900 58.900 58.726 0.174 RESID 81 (E): CB 30.000 30.000 29.608 0.392 RESID 81 (E): H 7.970 7.970 7.612 0.358 RESID 82 (L): N 119.100 119.100 117.913 1.187 RESID 82 (L): HA 3.920 3.920 4.113 -0.193 RESID 82 (L): C 178.200 178.200 178.649 -0.449 RESID 82 (L): CA 57.700 57.700 56.946 0.754 RESID 82 (L): CB 42.200 42.200 41.982 0.218 RESID 82 (L): H 8.200 8.200 8.001 0.199 RESID 83 (D): N 114.600 114.600 118.312 -3.712 RESID 83 (D): HA 4.470 4.470 4.414 0.056 RESID 83 (D): C 176.800 176.800 176.967 -0.167 RESID 83 (D): CA 56.200 56.200 55.618 0.582 RESID 83 (D): CB 41.600 41.600 41.688 -0.088 RESID 83 (D): H 7.450 7.450 7.582 -0.132 RESID 84 (L): N 115.900 115.900 119.321 -3.421 RESID 84 (L): HA 4.440 4.440 4.271 0.169 RESID 84 (L): C 177.800 177.800 175.753 2.047 RESID 84 (L): CA 54.200 54.200 54.300 -0.100 RESID 84 (L): CB 43.100 43.100 42.140 0.960 RESID 84 (L): H 7.140 7.140 7.250 -0.110 RESID 85 (L): N 119.300 119.300 121.129 -1.829 RESID 85 (L): HA 4.150 4.150 4.436 -0.286 RESID 85 (L): C 177.100 177.100 177.121 -0.021 RESID 85 (L): CA 55.800 55.800 55.426 0.374 RESID 85 (L): CB 42.800 42.800 41.779 1.022 RESID 85 (L): H 7.130 7.130 7.414 -0.284 RESID 86 (E): N 120.000 120.000 124.585 -4.585 RESID 86 (E): HA 4.550 4.550 4.252 0.298 RESID 86 (E): C 179.100 179.100 175.635 3.465 RESID 86 (E): CA 57.800 57.800 58.711 -0.911 RESID 86 (E): CB 32.200 32.200 31.059 1.141 RESID 86 (E): H 9.470 9.470 8.740 0.730 RESID 87 (T): N 109.500 109.500 107.365 2.135 RESID 87 (T): HA 5.300 5.300 4.680 0.620 RESID 87 (T): C 174.600 174.600 175.231 -0.631 RESID 87 (T): CA 59.000 59.000 59.174 -0.174 RESID 87 (T): CB 73.400 73.400 72.721 0.679 RESID 87 (T): H 7.730 7.730 7.360 0.370 RESID 88 (V): N 121.700 121.700 121.333 0.367 RESID 88 (V): HA 3.460 3.460 3.824 -0.364 RESID 88 (V): C 178.200 178.200 177.578 0.622 RESID 88 (V): CA 66.500 66.500 65.565 0.935 RESID 88 (V): CB 30.900 30.900 31.182 -0.282 RESID 88 (V): H 8.340 8.340 8.374 -0.034 RESID 89 (D): N 120.700 120.700 119.455 1.245 RESID 89 (D): HA 4.360 4.360 4.544 -0.184 RESID 89 (D): C 178.300 178.300 178.120 0.180 RESID 89 (D): CA 58.200 58.200 57.975 0.225 RESID 89 (D): CB 42.100 42.100 40.992 1.108 RESID 89 (D): H 8.540 8.540 8.534 0.006 RESID 90 (E): N 115.900 115.900 119.583 -3.683 RESID 90 (E): HA 3.970 3.970 4.106 -0.136 RESID 90 (E): C 179.900 179.900 178.705 1.195 RESID 90 (E): CA 59.400 59.400 59.069 0.331 RESID 90 (E): CB 30.700 30.700 29.766 0.934 RESID 90 (E): H 7.640 7.640 7.609 0.031 RESID 91 (L): N 122.300 122.300 120.767 1.533 RESID 91 (L): HA 4.170 4.170 3.957 0.213 RESID 91 (L): C 177.600 177.600 178.458 -0.858 RESID 91 (L): CA 57.700 57.700 57.635 0.065 RESID 91 (L): CB 40.500 40.500 41.486 -0.986 RESID 91 (L): H 7.670 7.670 7.456 0.214 RESID 92 (F): N 119.500 119.500 118.682 0.818 RESID 92 (F): HA 3.980 3.980 3.968 0.012 RESID 92 (F): C 178.400 178.400 178.096 0.304 RESID 92 (F): CA 60.800 60.800 62.692 -1.892 RESID 92 (F): CB 37.600 37.600 38.491 -0.891 RESID 92 (F): H 8.320 8.320 7.997 0.323 RESID 93 (Q): N 116.900 116.900 117.664 -0.764 RESID 93 (Q): HA 4.090 4.090 4.065 0.025 RESID 93 (Q): C 178.400 178.400 178.590 -0.190 RESID 93 (Q): CA 59.000 59.000 58.147 0.853 RESID 93 (Q): CB 28.800 28.800 28.768 0.032 RESID 93 (Q): H 8.280 8.280 7.962 0.318 RESID 94 (L): N 122.100 122.100 122.471 -0.371 RESID 94 (L): HA 4.230 4.230 4.124 0.106 RESID 94 (L): C 178.800 178.800 178.355 0.445 RESID 94 (L): CA 58.600 58.600 58.272 0.328 RESID 94 (L): CB 42.300 42.300 42.150 0.150 RESID 94 (L): H 7.890 7.890 8.029 -0.139 RESID 95 (V): N 118.800 118.800 117.632 1.168 RESID 95 (V): HA 3.430 3.430 3.546 -0.116 RESID 95 (V): C 177.600 177.600 178.506 -0.906 RESID 95 (V): CA 67.200 67.200 65.962 1.238 RESID 95 (V): CB 31.100 31.100 30.406 0.694 RESID 95 (V): H 8.120 8.120 7.982 0.138 RESID 96 (E): N 119.000 119.000 120.192 -1.192 RESID 96 (E): HA 4.000 4.000 4.034 -0.034 RESID 96 (E): C 178.900 178.900 178.484 0.416 RESID 96 (E): CA 59.600 59.600 59.414 0.186 RESID 96 (E): CB 29.500 29.500 29.313 0.187 RESID 96 (E): H 8.330 8.330 7.999 0.331 RESID 97 (K): N 117.900 117.900 119.612 -1.712 RESID 97 (K): HA 4.090 4.090 4.032 0.058 RESID 97 (K): C 176.700 176.700 179.336 -2.636 RESID 97 (K): CA 58.900 58.900 59.429 -0.529 RESID 97 (K): CB 32.800 32.800 32.445 0.355 RESID 97 (K): H 7.970 7.970 7.732 0.238 RESID 98 (H): N 116.900 116.900 117.016 -0.116 RESID 98 (H): HA 4.450 4.450 4.397 0.053 RESID 98 (H): C 176.700 176.700 177.596 -0.896 RESID 98 (H): CA 58.800 58.800 59.211 -0.411 RESID 98 (H): CB 31.800 31.800 30.151 1.649 RESID 98 (H): H 7.830 7.830 8.161 -0.331 RESID 99 (R): N 120.500 120.500 120.311 0.189 RESID 99 (R): HA 4.290 4.290 3.954 0.336 RESID 99 (R): C 176.700 176.700 177.963 -1.263 RESID 99 (R): CA 57.400 57.400 59.120 -1.720 RESID 99 (R): CB 30.100 30.100 30.222 -0.122 RESID 99 (R): H 8.250 8.250 8.017 0.233 RESID 100 (A): N 123.600 123.600 120.263 3.337 RESID 100 (A): HA 4.370 4.370 4.133 0.237 RESID 100 (A): C 178.000 178.000 179.060 -1.060 RESID 100 (A): CA 52.900 52.900 54.447 -1.547 RESID 100 (A): CB 19.100 19.100 18.770 0.330 RESID 100 (A): H 8.140 8.140 8.162 -0.022 RESID 101 (A): N 122.800 122.800 119.832 2.968 RESID 101 (A): HA 4.360 4.360 4.150 0.210 RESID 101 (A): C 178.400 178.400 178.641 -0.241 RESID 101 (A): CA 52.800 52.800 53.245 -0.445 RESID 101 (A): CB 19.200 19.200 18.704 0.496 RESID 101 (A): H 8.110 8.110 7.715 0.395 RESID 102 (G): N 108.300 108.300 106.651 1.649 RESID 102 (G): C 173.600 173.600 173.959 -0.359 RESID 102 (G): CA 45.400 45.400 44.728 0.672 RESID 102 (G): H 8.300 8.300 7.482 0.818 N HA C CA CB H RESID 15 (E): ----- 0.197 ----- -0.152 0.906 ----- RESID 16 (N): ----- ----- 0.463 ----- ----- ----- RESID 17 (L): ----- 0.104 1.203 1.158 2.112 ----- RESID 18 (Y): ----- 0.297 -1.880 -0.067 -0.285 ----- RESID 19 (F): ----- ----- ----- -2.111 ----- ----- RESID 20 (Q): ----- -0.295 ----- 0.566 0.397 ----- RESID 23 (M): ----- 0.036 ----- 0.228 ----- ----- RESID 24 (P): ----- -0.002 ----- 0.599 -0.185 ----- RESID 27 (M): ----- -0.202 0.244 -0.163 -0.168 ----- RESID 28 (E): 0.037 -0.421 -0.658 0.478 -0.244 0.058 RESID 29 (D): -0.485 0.062 1.056 0.338 1.294 -0.193 RESID 30 (H): 0.823 0.258 0.853 -0.370 1.732 0.546 RESID 31 (L): -0.926 -0.040 0.331 0.032 -0.228 0.598 RESID 32 (L): 0.473 0.089 0.197 0.418 0.657 0.641 RESID 33 (T): 0.990 0.732 -0.600 1.652 -0.269 0.744 RESID 34 (V): -0.272 0.129 1.142 -0.261 0.057 0.382 RESID 35 (L): 0.620 0.032 0.268 0.530 1.366 0.619 RESID 36 (S): 2.885 -0.037 0.761 -0.546 0.663 0.706 RESID 37 (V): 0.976 -0.160 2.178 1.132 0.030 1.074 RESID 38 (A): -1.693 -0.093 0.194 0.190 -0.785 0.467 RESID 39 (S): -2.941 -0.003 0.169 0.599 0.883 0.176 RESID 40 (G): 1.516 ----- -0.101 1.006 ----- 0.285 RESID 41 (V): 4.607 -0.181 ----- 1.005 1.635 0.508 RESID 42 (P): ----- -0.266 -0.930 1.058 0.050 ----- RESID 43 (K): 5.927 -0.290 -0.516 0.698 0.780 -0.201 RESID 44 (E): -3.164 0.077 0.086 0.155 -0.349 0.660 RESID 45 (E): 2.010 -0.030 -0.549 0.447 -0.129 0.313 RESID 46 (I): 0.941 -0.089 -0.712 1.383 0.188 0.418 RESID 47 (S): -0.379 0.112 -0.464 -0.919 0.961 0.473 RESID 48 (R): -0.421 -0.627 -0.816 0.268 -0.167 0.136 RESID 49 (D): -1.996 0.067 1.117 0.306 0.636 -0.320 RESID 50 (S): 3.647 -0.255 -1.220 3.431 -1.349 0.364 RESID 51 (R): 1.888 0.551 2.210 -1.437 0.339 0.431 RESID 52 (M): 0.617 -0.579 1.962 1.269 -4.641 -0.222 RESID 53 (E): -1.292 0.371 -0.552 -0.876 1.038 0.950 RESID 54 (D): -1.488 0.307 -1.765 -0.546 -0.240 -0.783 RESID 55 (L): 2.877 0.340 0.864 -1.278 -0.136 0.130 RESID 56 (A): 1.148 -0.297 1.759 -0.558 -3.119 0.442 RESID 57 (F): -2.513 -0.410 1.739 0.643 -0.363 -1.154 RESID 58 (D): -0.203 -0.202 ----- -0.613 -1.137 -0.235 RESID 59 (S): ----- 0.077 0.273 -0.793 -0.273 -0.831 RESID 60 (L): 1.230 0.026 1.294 0.275 -0.943 0.446 RESID 61 (V): 2.196 0.101 ----- -0.776 0.566 0.231 RESID 62 (V): -1.225 -0.275 -0.323 0.615 0.156 -0.387 RESID 63 (S): -1.731 0.176 0.796 -0.930 -0.369 -0.143 RESID 64 (E): 1.064 0.135 0.422 0.045 -0.157 0.011 RESID 65 (L): 0.361 -0.214 -0.518 0.381 0.215 0.521 RESID 66 (S): -1.847 -0.312 1.502 -0.265 -0.502 0.722 RESID 67 (L): -1.056 0.306 0.637 0.258 0.307 -0.085 RESID 68 (K): 0.313 0.111 0.237 -0.005 0.788 0.583 RESID 69 (L): 1.154 -0.093 1.223 0.679 -0.903 0.667 RESID 70 (R): 0.909 0.094 0.164 0.114 0.178 -0.001 RESID 71 (K): 0.129 0.026 -0.328 0.470 1.451 0.686 RESID 72 (E): -4.396 0.342 -0.233 -1.245 0.372 1.004 RESID 73 (F): -3.549 0.147 -0.615 -0.428 0.832 -0.422 RESID 74 (G): 2.359 ----- -0.501 1.400 ----- -0.441 RESID 75 (V): -0.139 -0.014 -0.675 -1.072 2.843 -0.142 RESID 76 (T): -0.004 0.090 -1.989 -1.447 0.544 0.514 RESID 77 (G): -3.795 ----- 1.737 1.046 ----- 0.192 RESID 78 (V): -8.628 1.270 0.245 -2.775 1.913 -0.098 RESID 79 (D): 1.674 -0.101 0.464 0.641 -0.696 -0.168 RESID 80 (D): -1.038 0.065 -0.345 -0.487 -0.609 -0.158 RESID 81 (E): -0.142 -0.015 1.124 0.174 0.392 0.358 RESID 82 (L): 1.187 -0.193 -0.449 0.754 0.218 0.199 RESID 83 (D): -3.712 0.056 -0.167 0.582 -0.088 -0.132 RESID 84 (L): -3.421 0.169 2.047 -0.100 0.960 -0.110 RESID 85 (L): -1.829 -0.286 -0.021 0.374 1.022 -0.284 RESID 86 (E): -4.585 0.298 3.465 -0.911 1.141 0.730 RESID 87 (T): 2.135 0.620 -0.631 -0.174 0.679 0.370 RESID 88 (V): 0.367 -0.364 0.622 0.935 -0.282 -0.034 RESID 89 (D): 1.245 -0.184 0.180 0.225 1.108 0.006 RESID 90 (E): -3.683 -0.136 1.195 0.331 0.934 0.031 RESID 91 (L): 1.533 0.213 -0.858 0.065 -0.986 0.214 RESID 92 (F): 0.818 0.012 0.304 -1.892 -0.891 0.323 RESID 93 (Q): -0.764 0.025 -0.190 0.853 0.032 0.318 RESID 94 (L): -0.371 0.106 0.445 0.328 0.150 -0.139 RESID 95 (V): 1.168 -0.116 -0.906 1.238 0.694 0.138 RESID 96 (E): -1.192 -0.034 0.416 0.186 0.187 0.331 RESID 97 (K): -1.712 0.058 -2.636 -0.529 0.355 0.238 RESID 98 (H): -0.116 0.053 -0.896 -0.411 1.649 -0.331 RESID 99 (R): 0.189 0.336 -1.263 -1.720 -0.122 0.233 RESID 100 (A): 3.337 0.237 -1.060 -1.547 0.330 -0.022 RESID 101 (A): 2.968 0.210 -0.241 -0.445 0.496 0.395 RESID 102 (G): 1.649 ----- -0.359 0.672 ----- 0.818 DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 73 Average Difference: 0.092 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 87 Average Difference: -0.052 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 76 Average Difference: -0.153 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 84 Average Difference: -0.066 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 78 Average Difference: -0.195 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 74 Average Difference: -0.194 +/- 0.431 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.613 -0.263 RESID 14 (R): CA 56.300 56.300 55.190 1.110 RESID 14 (R): CB 30.700 30.700 32.127 -1.427 RESID 15 (E): HA 4.240 4.240 4.235 0.005 RESID 15 (E): CA 57.100 57.100 56.237 0.863 RESID 15 (E): CB 29.900 29.900 30.058 -0.158 RESID 16 (N): C 175.100 175.100 174.850 0.250 RESID 17 (L): HA 4.240 4.240 4.508 -0.268 RESID 17 (L): C 177.000 177.000 175.767 1.233 RESID 17 (L): CA 55.500 55.500 54.538 0.962 RESID 17 (L): CB 42.200 42.200 42.308 -0.108 RESID 18 (Y): HA 4.550 4.550 4.704 -0.154 RESID 18 (Y): C 175.600 175.600 175.630 -0.030 RESID 18 (Y): CA 57.800 57.800 56.782 1.018 RESID 18 (Y): CB 38.600 38.600 40.397 -1.797 RESID 19 (F): CA 57.800 57.800 57.446 0.354 RESID 20 (Q): HA 4.260 4.260 4.321 -0.061 RESID 20 (Q): CA 56.000 56.000 55.521 0.479 RESID 20 (Q): CB 29.200 29.200 28.527 0.673 RESID 23 (M): HA 4.740 4.740 4.755 -0.015 RESID 23 (M): CA 53.200 53.200 52.586 0.614 RESID 24 (P): HA 4.440 4.440 4.600 -0.160 RESID 24 (P): CA 63.300 63.300 62.825 0.475 RESID 24 (P): CB 32.200 32.200 30.708 1.492 RESID 27 (M): HA 4.350 4.350 4.328 0.022 RESID 27 (M): C 177.700 177.700 177.418 0.282 RESID 27 (M): CA 58.900 58.900 59.476 -0.576 RESID 27 (M): CB 32.800 32.800 33.147 -0.347 RESID 28 (E): N 119.500 119.500 118.889 0.611 RESID 28 (E): HA 3.810 3.810 4.357 -0.547 RESID 28 (E): C 178.000 178.000 178.831 -0.831 RESID 28 (E): CA 60.200 60.200 59.844 0.355 RESID 28 (E): CB 29.400 29.400 29.134 0.266 RESID 28 (E): H 8.360 8.360 8.214 0.146 RESID 29 (D): N 117.800 117.800 119.914 -2.114 RESID 29 (D): HA 4.480 4.480 4.445 0.035 RESID 29 (D): C 179.100 179.100 178.785 0.315 RESID 29 (D): CA 57.900 57.900 57.603 0.297 RESID 29 (D): CB 42.200 42.200 40.997 1.203 RESID 29 (D): H 8.260 8.260 8.006 0.254 RESID 30 (H): N 120.400 120.400 119.018 1.382 RESID 30 (H): HA 4.620 4.620 4.360 0.260 RESID 30 (H): C 178.200 178.200 177.914 0.286 RESID 30 (H): CA 58.600 58.600 59.964 -1.363 RESID 30 (H): CB 31.600 31.600 30.185 1.415 RESID 30 (H): H 8.360 8.360 8.325 0.035 RESID 31 (L): N 120.500 120.500 121.257 -0.757 RESID 31 (L): HA 4.050 4.050 4.387 -0.337 RESID 31 (L): C 178.700 178.700 178.656 0.044 RESID 31 (L): CA 58.100 58.100 57.838 0.262 RESID 31 (L): CB 41.300 41.300 42.316 -1.016 RESID 31 (L): H 8.770 8.770 8.508 0.262 RESID 32 (L): N 118.700 118.700 119.720 -1.020 RESID 32 (L): HA 4.080 4.080 4.242 -0.162 RESID 32 (L): C 179.300 179.300 178.729 0.571 RESID 32 (L): CA 58.600 58.600 57.969 0.631 RESID 32 (L): CB 41.800 41.800 41.848 -0.048 RESID 32 (L): H 8.640 8.640 8.434 0.206 RESID 33 (T): N 117.500 117.500 116.349 1.151 RESID 33 (T): HA 4.690 4.690 4.037 0.653 RESID 33 (T): C 176.000 176.000 176.448 -0.448 RESID 33 (T): CA 68.500 68.500 67.415 1.085 RESID 33 (T): CB 68.000 68.000 68.460 -0.461 RESID 33 (T): H 8.310 8.310 8.046 0.264 RESID 34 (V): N 121.300 121.300 121.850 -0.550 RESID 34 (V): HA 3.710 3.710 3.589 0.121 RESID 34 (V): C 178.600 178.600 177.642 0.958 RESID 34 (V): CA 66.500 66.500 66.893 -0.393 RESID 34 (V): CB 31.500 31.500 31.648 -0.147 RESID 34 (V): H 8.300 8.300 8.082 0.218 RESID 35 (L): N 119.200 119.200 119.035 0.165 RESID 35 (L): HA 4.040 4.040 3.977 0.063 RESID 35 (L): C 179.700 179.700 179.382 0.318 RESID 35 (L): CA 57.900 57.900 58.012 -0.112 RESID 35 (L): CB 42.600 42.600 41.448 1.152 RESID 35 (L): H 8.510 8.510 8.107 0.403 RESID 36 (S): N 118.100 118.100 114.646 3.454 RESID 36 (S): HA 4.450 4.450 4.453 -0.003 RESID 36 (S): C 177.400 177.400 176.884 0.516 RESID 36 (S): CA 60.600 60.600 61.157 -0.557 RESID 36 (S): CB 63.600 63.600 62.846 0.754 RESID 36 (S): H 8.590 8.590 7.870 0.720 RESID 37 (V): N 121.100 121.100 121.171 -0.071 RESID 37 (V): HA 3.740 3.740 3.862 -0.122 RESID 37 (V): C 179.000 179.000 177.182 1.818 RESID 37 (V): CA 65.900 65.900 65.580 0.320 RESID 37 (V): CB 31.800 31.800 31.831 -0.031 RESID 37 (V): H 8.650 8.650 7.953 0.697 RESID 38 (A): N 119.400 119.400 120.816 -1.416 RESID 38 (A): HA 4.240 4.240 4.249 -0.009 RESID 38 (A): C 178.100 178.100 178.272 -0.172 RESID 38 (A): CA 54.600 54.600 54.549 0.051 RESID 38 (A): CB 18.500 18.500 19.005 -0.505 RESID 38 (A): H 8.220 8.220 7.831 0.389 RESID 39 (S): N 108.300 108.300 111.223 -2.923 RESID 39 (S): HA 4.450 4.450 4.445 0.005 RESID 39 (S): C 175.900 175.900 176.047 -0.147 RESID 39 (S): CA 59.700 59.700 58.918 0.782 RESID 39 (S): CB 66.600 66.600 65.642 0.958 RESID 39 (S): H 8.070 8.070 7.903 0.167 RESID 40 (G): N 112.800 112.800 111.156 1.644 RESID 40 (G): C 173.900 173.900 174.290 -0.390 RESID 40 (G): CA 45.900 45.900 45.160 0.740 RESID 40 (G): H 8.290 8.290 8.080 0.210 RESID 41 (V): N 125.300 125.300 119.910 5.390 RESID 41 (V): HA 4.360 4.360 4.567 -0.207 RESID 41 (V): CA 60.100 60.100 59.008 1.092 RESID 41 (V): CB 33.600 33.600 31.816 1.784 RESID 41 (V): H 8.060 8.060 7.508 0.552 RESID 42 (P): HA 4.260 4.260 4.440 -0.180 RESID 42 (P): C 177.200 177.200 177.897 -0.697 RESID 42 (P): CA 63.300 63.300 63.297 0.002 RESID 42 (P): CB 32.700 32.700 32.332 0.368 RESID 43 (K): N 125.300 125.300 120.244 5.056 RESID 43 (K): HA 3.740 3.740 3.990 -0.250 RESID 43 (K): C 178.200 178.200 177.298 0.902 RESID 43 (K): CA 60.500 60.500 59.395 1.105 RESID 43 (K): CB 32.900 32.900 32.255 0.645 RESID 43 (K): H 8.530 8.530 8.661 -0.131 RESID 44 (E): N 114.600 114.600 116.770 -2.170 RESID 44 (E): HA 4.220 4.220 4.137 0.083 RESID 44 (E): C 177.300 177.300 177.506 -0.206 RESID 44 (E): CA 58.600 58.600 58.109 0.491 RESID 44 (E): CB 28.600 28.600 29.197 -0.597 RESID 44 (E): H 9.250 9.250 8.351 0.899 RESID 45 (E): N 117.600 117.600 117.387 0.213 RESID 45 (E): HA 4.370 4.370 4.220 0.150 RESID 45 (E): C 175.700 175.700 176.985 -1.285 RESID 45 (E): CA 55.900 55.900 57.331 -1.431 RESID 45 (E): CB 29.800 29.800 30.274 -0.474 RESID 45 (E): H 8.030 8.030 7.628 0.402 RESID 46 (I): N 121.600 121.600 121.309 0.291 RESID 46 (I): HA 4.160 4.160 4.138 0.022 RESID 46 (I): C 174.100 174.100 175.390 -1.290 RESID 46 (I): CA 61.700 61.700 61.088 0.612 RESID 46 (I): CB 39.100 39.100 36.983 2.117 RESID 46 (I): H 7.690 7.690 7.194 0.496 RESID 47 (S): N 121.200 121.200 123.289 -2.089 RESID 47 (S): HA 4.880 4.880 4.540 0.340 RESID 47 (S): C 175.500 175.500 174.939 0.561 RESID 47 (S): CA 56.200 56.200 58.211 -2.011 RESID 47 (S): CB 66.600 66.600 64.263 2.337 RESID 47 (S): H 8.830 8.830 7.911 0.919 RESID 48 (R): N 120.500 120.500 120.429 0.071 RESID 48 (R): HA 3.750 3.750 4.423 -0.673 RESID 48 (R): C 175.700 175.700 176.025 -0.325 RESID 48 (R): CA 59.200 59.200 57.688 1.512 RESID 48 (R): CB 29.800 29.800 30.498 -0.698 RESID 48 (R): H 8.980 8.980 8.679 0.301 RESID 49 (D): N 113.700 113.700 117.631 -3.931 RESID 49 (D): HA 4.740 4.740 4.703 0.037 RESID 49 (D): C 176.900 176.900 175.028 1.872 RESID 49 (D): CA 53.800 53.800 53.992 -0.192 RESID 49 (D): CB 41.200 41.200 40.317 0.883 RESID 49 (D): H 7.900 7.900 8.020 -0.120 RESID 50 (S): N 118.800 118.800 118.390 0.410 RESID 50 (S): HA 4.270 4.270 4.722 -0.452 RESID 50 (S): C 173.000 173.000 174.494 -1.494 RESID 50 (S): CA 61.400 61.400 56.571 4.829 RESID 50 (S): CB 63.100 63.100 64.818 -1.718 RESID 50 (S): H 7.900 7.900 7.727 0.173 RESID 51 (R): N 123.000 123.000 127.173 -4.173 RESID 51 (R): HA 4.750 4.750 4.446 0.304 RESID 51 (R): C 178.000 178.000 176.350 1.650 RESID 51 (R): CA 55.300 55.300 55.146 0.154 RESID 51 (R): CB 30.200 30.200 28.673 1.527 RESID 51 (R): H 9.090 9.090 8.829 0.261 RESID 52 (M): N 122.900 122.900 114.513 8.387 RESID 52 (M): HA 3.950 3.950 4.020 -0.070 RESID 52 (M): C 179.600 179.600 176.283 3.317 RESID 52 (M): CA 57.700 57.700 56.582 1.118 RESID 52 (M): CB 30.000 30.000 30.564 -0.564 RESID 52 (M): H 8.100 8.100 7.543 0.557 RESID 53 (E): N 118.000 118.000 121.079 -3.079 RESID 53 (E): HA 4.300 4.300 3.854 0.446 RESID 53 (E): C 177.800 177.800 177.075 0.725 RESID 53 (E): CA 58.400 58.400 59.600 -1.200 RESID 53 (E): CB 29.100 29.100 29.636 -0.536 RESID 53 (E): H 9.220 9.220 8.400 0.820 RESID 54 (D): N 118.800 118.800 113.559 5.241 RESID 54 (D): HA 4.740 4.740 4.791 -0.051 RESID 54 (D): C 176.500 176.500 176.217 0.283 RESID 54 (D): CA 55.900 55.900 53.764 2.136 RESID 54 (D): CB 40.600 40.600 41.015 -0.415 RESID 54 (D): H 7.340 7.340 8.436 -1.096 RESID 55 (L): N 120.100 120.100 119.987 0.113 RESID 55 (L): HA 4.450 4.450 4.232 0.218 RESID 55 (L): C 176.900 176.900 177.181 -0.281 RESID 55 (L): CA 54.800 54.800 56.519 -1.718 RESID 55 (L): CB 42.400 42.400 42.636 -0.236 RESID 55 (L): H 7.540 7.540 7.385 0.155 RESID 56 (A): N 118.800 118.800 116.234 2.566 RESID 56 (A): HA 4.200 4.200 4.486 -0.286 RESID 56 (A): C 176.600 176.600 176.628 -0.028 RESID 56 (A): CA 51.800 51.800 51.979 -0.179 RESID 56 (A): CB 16.800 16.800 20.905 -4.105 RESID 56 (A): H 7.900 7.900 7.554 0.346 RESID 57 (F): N 118.200 118.200 122.164 -3.964 RESID 57 (F): HA 4.290 4.290 4.421 -0.131 RESID 57 (F): C 175.300 175.300 173.972 1.328 RESID 57 (F): CA 59.000 59.000 58.730 0.270 RESID 57 (F): CB 39.500 39.500 37.762 1.738 RESID 57 (F): H 7.490 7.490 7.826 -0.336 RESID 58 (D): N 121.100 121.100 124.815 -3.715 RESID 58 (D): HA 4.700 4.700 4.659 0.041 RESID 58 (D): CA 53.100 53.100 54.376 -1.276 RESID 58 (D): CB 42.200 42.200 42.839 -0.639 RESID 58 (D): H 7.430 7.430 7.675 -0.245 RESID 59 (S): HA 4.190 4.190 4.069 0.121 RESID 59 (S): C 176.300 176.300 175.788 0.512 RESID 59 (S): CA 61.300 61.300 61.576 -0.276 RESID 59 (S): CB 63.000 63.000 63.376 -0.376 RESID 59 (S): H 7.940 7.940 8.657 -0.717 RESID 60 (L): N 124.400 124.400 122.970 1.430 RESID 60 (L): HA 4.280 4.280 4.210 0.070 RESID 60 (L): C 179.500 179.500 178.398 1.102 RESID 60 (L): CA 57.600 57.600 57.650 -0.050 RESID 60 (L): CB 41.100 41.100 41.543 -0.443 RESID 60 (L): H 8.080 8.080 7.891 0.189 RESID 61 (V): N 121.600 121.600 118.940 2.660 RESID 61 (V): HA 3.690 3.690 3.707 -0.017 RESID 61 (V): CA 65.900 65.900 66.577 -0.677 RESID 61 (V): CB 32.100 32.100 31.296 0.804 RESID 61 (V): H 7.970 7.970 7.639 0.331 RESID 62 (V): N 119.400 119.400 120.237 -0.837 RESID 62 (V): HA 3.340 3.340 3.619 -0.279 RESID 62 (V): C 177.600 177.600 177.689 -0.089 RESID 62 (V): CA 67.400 67.400 66.282 1.118 RESID 62 (V): CB 31.400 31.400 30.597 0.803 RESID 62 (V): H 7.980 7.980 8.246 -0.266 RESID 63 (S): N 114.900 114.900 116.309 -1.409 RESID 63 (S): HA 4.260 4.260 4.297 -0.037 RESID 63 (S): C 177.200 177.200 177.053 0.147 RESID 63 (S): CA 61.700 61.700 61.693 0.007 RESID 63 (S): CB 62.600 62.600 62.721 -0.121 RESID 63 (S): H 7.930 7.930 7.871 0.059 RESID 64 (E): N 123.000 123.000 122.674 0.326 RESID 64 (E): HA 4.250 4.250 4.123 0.127 RESID 64 (E): C 179.000 179.000 178.675 0.325 RESID 64 (E): CA 59.000 59.000 58.860 0.140 RESID 64 (E): CB 29.400 29.400 29.396 0.004 RESID 64 (E): H 7.890 7.890 7.880 0.010 RESID 65 (L): N 120.300 120.300 120.503 -0.203 RESID 65 (L): HA 3.920 3.920 4.070 -0.150 RESID 65 (L): C 178.000 178.000 178.412 -0.412 RESID 65 (L): CA 57.900 57.900 57.903 -0.003 RESID 65 (L): CB 42.000 42.000 41.852 0.147 RESID 65 (L): H 8.690 8.690 7.757 0.933 RESID 66 (S): N 113.100 113.100 115.111 -2.011 RESID 66 (S): HA 3.840 3.840 4.129 -0.289 RESID 66 (S): C 178.300 178.300 176.862 1.438 RESID 66 (S): CA 61.600 61.600 61.180 0.420 RESID 66 (S): CB 62.500 62.500 63.149 -0.649 RESID 66 (S): H 8.740 8.740 8.166 0.574 RESID 67 (L): N 121.000 121.000 123.715 -2.715 RESID 67 (L): HA 4.230 4.230 4.105 0.125 RESID 67 (L): C 179.300 179.300 178.331 0.969 RESID 67 (L): CA 58.400 58.400 57.610 0.790 RESID 67 (L): CB 41.900 41.900 41.775 0.125 RESID 67 (L): H 7.720 7.720 7.642 0.078 RESID 68 (K): N 119.000 119.000 118.823 0.177 RESID 68 (K): HA 4.160 4.160 4.072 0.088 RESID 68 (K): C 179.700 179.700 179.364 0.336 RESID 68 (K): CA 58.800 58.800 58.739 0.061 RESID 68 (K): CB 32.800 32.800 32.048 0.752 RESID 68 (K): H 8.330 8.330 7.774 0.556 RESID 69 (L): N 119.400 119.400 120.197 -0.797 RESID 69 (L): HA 4.260 4.260 4.377 -0.117 RESID 69 (L): C 180.100 180.100 178.925 1.175 RESID 69 (L): CA 58.400 58.400 57.759 0.641 RESID 69 (L): CB 40.700 40.700 41.575 -0.875 RESID 69 (L): H 9.110 9.110 8.382 0.728 RESID 70 (R): N 121.300 121.300 118.528 2.772 RESID 70 (R): HA 4.100 4.100 4.083 0.017 RESID 70 (R): C 178.800 178.800 178.314 0.486 RESID 70 (R): CA 59.900 59.900 59.227 0.673 RESID 70 (R): CB 30.300 30.300 29.935 0.365 RESID 70 (R): H 7.850 7.850 7.870 -0.020 RESID 71 (K): N 118.500 118.500 118.604 -0.104 RESID 71 (K): HA 4.140 4.140 4.211 -0.071 RESID 71 (K): C 178.500 178.500 178.481 0.019 RESID 71 (K): CA 59.300 59.300 58.454 0.846 RESID 71 (K): CB 33.600 33.600 32.630 0.970 RESID 71 (K): H 8.480 8.480 7.238 1.242 RESID 72 (E): N 113.300 113.300 118.108 -4.808 RESID 72 (E): HA 4.360 4.360 3.924 0.436 RESID 72 (E): C 177.300 177.300 177.608 -0.308 RESID 72 (E): CA 57.000 57.000 58.771 -1.771 RESID 72 (E): CB 30.100 30.100 29.820 0.280 RESID 72 (E): H 8.850 8.850 8.312 0.538 RESID 73 (F): N 112.100 112.100 115.428 -3.328 RESID 73 (F): HA 4.900 4.900 4.582 0.318 RESID 73 (F): C 175.700 175.700 176.043 -0.343 RESID 73 (F): CA 57.200 57.200 57.670 -0.470 RESID 73 (F): CB 41.200 41.200 40.780 0.420 RESID 73 (F): H 7.220 7.220 7.572 -0.352 RESID 74 (G): N 109.500 109.500 107.468 2.032 RESID 74 (G): C 174.100 174.100 174.309 -0.209 RESID 74 (G): CA 46.700 46.700 45.225 1.474 RESID 74 (G): H 7.570 7.570 8.040 -0.470 RESID 75 (V): N 121.600 121.600 122.945 -1.345 RESID 75 (V): HA 4.060 4.060 3.998 0.062 RESID 75 (V): C 174.600 174.600 175.062 -0.462 RESID 75 (V): CA 61.900 61.900 62.463 -0.563 RESID 75 (V): CB 32.700 32.700 31.140 1.560 RESID 75 (V): H 7.630 7.630 7.657 -0.027 RESID 76 (T): N 118.700 118.700 122.813 -4.113 RESID 76 (T): HA 4.590 4.590 4.481 0.109 RESID 76 (T): C 173.200 173.200 175.130 -1.930 RESID 76 (T): CA 59.800 59.800 62.172 -2.372 RESID 76 (T): CB 71.500 71.500 69.960 1.540 RESID 76 (T): H 8.280 8.280 7.943 0.337 RESID 77 (G): N 110.000 110.000 114.518 -4.518 RESID 77 (G): C 176.500 176.500 174.084 2.416 RESID 77 (G): CA 46.600 46.600 45.783 0.816 RESID 77 (G): H 8.450 8.450 8.185 0.265 RESID 78 (V): N 111.400 111.400 118.330 -6.930 RESID 78 (V): HA 4.810 4.810 3.470 1.340 RESID 78 (V): C 176.300 176.300 175.875 0.425 RESID 78 (V): CA 59.800 59.800 63.066 -3.266 RESID 78 (V): CB 32.100 32.100 29.824 2.276 RESID 78 (V): H 8.490 8.490 8.247 0.243 RESID 79 (D): N 122.800 122.800 119.671 3.129 RESID 79 (D): HA 4.140 4.140 4.279 -0.139 RESID 79 (D): C 178.100 178.100 177.783 0.317 RESID 79 (D): CA 58.600 58.600 57.081 1.519 RESID 79 (D): CB 39.700 39.700 40.331 -0.631 RESID 79 (D): H 8.330 8.330 8.669 -0.339 RESID 80 (D): N 117.100 117.100 119.908 -2.808 RESID 80 (D): HA 4.410 4.410 4.395 0.015 RESID 80 (D): C 178.200 178.200 178.767 -0.567 RESID 80 (D): CA 56.600 56.600 57.283 -0.683 RESID 80 (D): CB 39.800 39.800 40.376 -0.576 RESID 80 (D): H 8.530 8.530 8.549 -0.019 RESID 81 (E): N 119.300 119.300 119.322 -0.022 RESID 81 (E): HA 4.090 4.090 4.181 -0.091 RESID 81 (E): C 180.100 180.100 178.523 1.577 RESID 81 (E): CA 58.900 58.900 58.444 0.456 RESID 81 (E): CB 30.000 30.000 29.291 0.709 RESID 81 (E): H 7.970 7.970 7.792 0.178 RESID 82 (L): N 119.100 119.100 117.216 1.884 RESID 82 (L): HA 3.920 3.920 4.053 -0.133 RESID 82 (L): C 178.200 178.200 177.778 0.422 RESID 82 (L): CA 57.700 57.700 56.355 1.345 RESID 82 (L): CB 42.200 42.200 41.843 0.357 RESID 82 (L): H 8.200 8.200 7.776 0.424 RESID 83 (D): N 114.600 114.600 118.220 -3.620 RESID 83 (D): HA 4.470 4.470 4.467 0.003 RESID 83 (D): C 176.800 176.800 177.753 -0.953 RESID 83 (D): CA 56.200 56.200 55.940 0.260 RESID 83 (D): CB 41.600 41.600 41.496 0.104 RESID 83 (D): H 7.450 7.450 7.634 -0.184 RESID 84 (L): N 115.900 115.900 120.013 -4.113 RESID 84 (L): HA 4.440 4.440 4.219 0.221 RESID 84 (L): C 177.800 177.800 177.230 0.570 RESID 84 (L): CA 54.200 54.200 55.354 -1.154 RESID 84 (L): CB 43.100 43.100 41.581 1.519 RESID 84 (L): H 7.140 7.140 7.381 -0.241 RESID 85 (L): N 119.300 119.300 118.675 0.625 RESID 85 (L): HA 4.150 4.150 4.175 -0.025 RESID 85 (L): C 177.100 177.100 176.608 0.492 RESID 85 (L): CA 55.800 55.800 55.744 0.056 RESID 85 (L): CB 42.800 42.800 42.134 0.666 RESID 85 (L): H 7.130 7.130 7.211 -0.081 RESID 86 (E): N 120.000 120.000 121.109 -1.109 RESID 86 (E): HA 4.550 4.550 4.496 0.054 RESID 86 (E): C 179.100 179.100 175.860 3.240 RESID 86 (E): CA 57.800 57.800 56.695 1.105 RESID 86 (E): CB 32.200 32.200 31.649 0.551 RESID 86 (E): H 9.470 9.470 8.600 0.870 RESID 87 (T): N 109.500 109.500 111.225 -1.725 RESID 87 (T): HA 5.300 5.300 5.162 0.138 RESID 87 (T): C 174.600 174.600 176.490 -1.890 RESID 87 (T): CA 59.000 59.000 59.404 -0.404 RESID 87 (T): CB 73.400 73.400 71.409 1.991 RESID 87 (T): H 7.730 7.730 7.498 0.232 RESID 88 (V): N 121.700 121.700 117.870 3.830 RESID 88 (V): HA 3.460 3.460 3.770 -0.310 RESID 88 (V): C 178.200 178.200 177.144 1.056 RESID 88 (V): CA 66.500 66.500 64.893 1.607 RESID 88 (V): CB 30.900 30.900 30.501 0.399 RESID 88 (V): H 8.340 8.340 8.263 0.077 RESID 89 (D): N 120.700 120.700 121.338 -0.638 RESID 89 (D): HA 4.360 4.360 4.524 -0.164 RESID 89 (D): C 178.300 178.300 178.260 0.040 RESID 89 (D): CA 58.200 58.200 58.242 -0.042 RESID 89 (D): CB 42.100 42.100 40.885 1.215 RESID 89 (D): H 8.540 8.540 8.268 0.272 RESID 90 (E): N 115.900 115.900 119.489 -3.589 RESID 90 (E): HA 3.970 3.970 4.092 -0.122 RESID 90 (E): C 179.900 179.900 178.817 1.083 RESID 90 (E): CA 59.400 59.400 59.001 0.399 RESID 90 (E): CB 30.700 30.700 29.495 1.205 RESID 90 (E): H 7.640 7.640 7.686 -0.046 RESID 91 (L): N 122.300 122.300 120.548 1.752 RESID 91 (L): HA 4.170 4.170 3.962 0.208 RESID 91 (L): C 177.600 177.600 178.499 -0.899 RESID 91 (L): CA 57.700 57.700 57.767 -0.066 RESID 91 (L): CB 40.500 40.500 41.447 -0.947 RESID 91 (L): H 7.670 7.670 7.371 0.299 RESID 92 (F): N 119.500 119.500 118.134 1.366 RESID 92 (F): HA 3.980 3.980 4.090 -0.110 RESID 92 (F): C 178.400 178.400 178.355 0.045 RESID 92 (F): CA 60.800 60.800 62.137 -1.337 RESID 92 (F): CB 37.600 37.600 38.389 -0.789 RESID 92 (F): H 8.320 8.320 8.168 0.152 RESID 93 (Q): N 116.900 116.900 117.068 -0.168 RESID 93 (Q): HA 4.090 4.090 4.161 -0.071 RESID 93 (Q): C 178.400 178.400 178.135 0.265 RESID 93 (Q): CA 59.000 59.000 57.201 1.799 RESID 93 (Q): CB 28.800 28.800 28.799 0.001 RESID 93 (Q): H 8.280 8.280 7.878 0.402 RESID 94 (L): N 122.100 122.100 122.987 -0.887 RESID 94 (L): HA 4.230 4.230 4.129 0.101 RESID 94 (L): C 178.800 178.800 178.524 0.276 RESID 94 (L): CA 58.600 58.600 58.226 0.374 RESID 94 (L): CB 42.300 42.300 42.108 0.192 RESID 94 (L): H 7.890 7.890 8.031 -0.141 RESID 95 (V): N 118.800 118.800 117.932 0.868 RESID 95 (V): HA 3.430 3.430 3.420 0.010 RESID 95 (V): C 177.600 177.600 177.818 -0.218 RESID 95 (V): CA 67.200 67.200 66.502 0.698 RESID 95 (V): CB 31.100 31.100 31.292 -0.192 RESID 95 (V): H 8.120 8.120 8.115 0.005 RESID 96 (E): N 119.000 119.000 120.148 -1.148 RESID 96 (E): HA 4.000 4.000 3.997 0.003 RESID 96 (E): C 178.900 178.900 178.385 0.515 RESID 96 (E): CA 59.600 59.600 59.246 0.354 RESID 96 (E): CB 29.500 29.500 29.121 0.379 RESID 96 (E): H 8.330 8.330 7.796 0.534 RESID 97 (K): N 117.900 117.900 119.443 -1.543 RESID 97 (K): HA 4.090 4.090 4.008 0.082 RESID 97 (K): C 176.700 176.700 179.117 -2.417 RESID 97 (K): CA 58.900 58.900 59.024 -0.124 RESID 97 (K): CB 32.800 32.800 32.103 0.697 RESID 97 (K): H 7.970 7.970 7.703 0.267 RESID 98 (H): N 116.900 116.900 116.296 0.604 RESID 98 (H): HA 4.450 4.450 4.486 -0.036 RESID 98 (H): C 176.700 176.700 176.881 -0.181 RESID 98 (H): CA 58.800 58.800 58.505 0.295 RESID 98 (H): CB 31.800 31.800 30.319 1.481 RESID 98 (H): H 7.830 7.830 7.886 -0.056 RESID 99 (R): N 120.500 120.500 119.491 1.009 RESID 99 (R): HA 4.290 4.290 4.222 0.068 RESID 99 (R): C 176.700 176.700 177.224 -0.524 RESID 99 (R): CA 57.400 57.400 57.469 -0.069 RESID 99 (R): CB 30.100 30.100 30.727 -0.627 RESID 99 (R): H 8.250 8.250 8.030 0.220 RESID 100 (A): N 123.600 123.600 121.210 2.390 RESID 100 (A): HA 4.370 4.370 4.160 0.210 RESID 100 (A): C 178.000 178.000 177.122 0.878 RESID 100 (A): CA 52.900 52.900 53.067 -0.167 RESID 100 (A): CB 19.100 19.100 18.974 0.126 RESID 100 (A): H 8.140 8.140 7.925 0.215 RESID 101 (A): N 122.800 122.800 118.811 3.989 RESID 101 (A): HA 4.360 4.360 3.893 0.467 RESID 101 (A): C 178.400 178.400 177.938 0.462 RESID 101 (A): CA 52.800 52.800 52.404 0.396 RESID 101 (A): CB 19.200 19.200 18.424 0.776 RESID 101 (A): H 8.110 8.110 7.516 0.594 RESID 102 (G): N 108.300 108.300 109.092 -0.792 RESID 102 (G): C 173.600 173.600 174.172 -0.572 RESID 102 (G): CA 45.400 45.400 45.125 0.275 RESID 102 (G): H 8.300 8.300 8.658 -0.358 N HA C CA CB H RESID 15 (E): ----- 0.005 ----- 0.863 -0.158 ----- RESID 16 (N): ----- ----- 0.250 ----- ----- ----- RESID 17 (L): ----- -0.268 1.233 0.962 -0.108 ----- RESID 18 (Y): ----- -0.154 -0.030 1.018 -1.797 ----- RESID 19 (F): ----- ----- ----- 0.354 ----- ----- RESID 20 (Q): ----- -0.061 ----- 0.479 0.673 ----- RESID 23 (M): ----- -0.015 ----- 0.614 ----- ----- RESID 24 (P): ----- -0.160 ----- 0.475 1.492 ----- RESID 27 (M): ----- 0.022 0.282 -0.576 -0.347 ----- RESID 28 (E): 0.611 -0.547 -0.831 0.355 0.266 0.146 RESID 29 (D): -2.114 0.035 0.315 0.297 1.203 0.254 RESID 30 (H): 1.382 0.260 0.286 -1.363 1.415 0.035 RESID 31 (L): -0.757 -0.337 0.044 0.262 -1.016 0.262 RESID 32 (L): -1.020 -0.162 0.571 0.631 -0.048 0.206 RESID 33 (T): 1.151 0.653 -0.448 1.085 -0.461 0.264 RESID 34 (V): -0.550 0.121 0.958 -0.393 -0.147 0.218 RESID 35 (L): 0.165 0.063 0.318 -0.112 1.152 0.403 RESID 36 (S): 3.454 -0.003 0.516 -0.557 0.754 0.720 RESID 37 (V): -0.071 -0.122 1.818 0.320 -0.031 0.697 RESID 38 (A): -1.416 -0.009 -0.172 0.051 -0.505 0.389 RESID 39 (S): -2.923 0.005 -0.147 0.782 0.958 0.167 RESID 40 (G): 1.644 ----- -0.390 0.740 ----- 0.210 RESID 41 (V): 5.390 -0.207 ----- 1.092 1.784 0.552 RESID 42 (P): ----- -0.180 -0.697 0.002 0.368 ----- RESID 43 (K): 5.056 -0.250 0.902 1.105 0.645 -0.131 RESID 44 (E): -2.170 0.083 -0.206 0.491 -0.597 0.899 RESID 45 (E): 0.213 0.150 -1.285 -1.431 -0.474 0.402 RESID 46 (I): 0.291 0.022 -1.290 0.612 2.117 0.496 RESID 47 (S): -2.089 0.340 0.561 -2.011 2.337 0.919 RESID 48 (R): 0.071 -0.673 -0.325 1.512 -0.698 0.301 RESID 49 (D): -3.931 0.037 1.872 -0.192 0.883 -0.120 RESID 50 (S): 0.410 -0.452 -1.494 4.829 -1.718 0.173 RESID 51 (R): -4.173 0.304 1.650 0.154 1.527 0.261 RESID 52 (M): 8.387 -0.070 3.317 1.118 -0.564 0.557 RESID 53 (E): -3.079 0.446 0.725 -1.200 -0.536 0.820 RESID 54 (D): 5.241 -0.051 0.283 2.136 -0.415 -1.096 RESID 55 (L): 0.113 0.218 -0.281 -1.718 -0.236 0.155 RESID 56 (A): 2.566 -0.286 -0.028 -0.179 -4.105 0.346 RESID 57 (F): -3.964 -0.131 1.328 0.270 1.738 -0.336 RESID 58 (D): -3.715 0.041 ----- -1.276 -0.639 -0.245 RESID 59 (S): ----- 0.121 0.512 -0.276 -0.376 -0.717 RESID 60 (L): 1.430 0.070 1.102 -0.050 -0.443 0.189 RESID 61 (V): 2.660 -0.017 ----- -0.677 0.804 0.331 RESID 62 (V): -0.837 -0.279 -0.089 1.118 0.803 -0.266 RESID 63 (S): -1.409 -0.037 0.147 0.007 -0.121 0.059 RESID 64 (E): 0.326 0.127 0.325 0.140 0.004 0.010 RESID 65 (L): -0.203 -0.150 -0.412 -0.003 0.147 0.933 RESID 66 (S): -2.011 -0.289 1.438 0.420 -0.649 0.574 RESID 67 (L): -2.715 0.125 0.969 0.790 0.125 0.078 RESID 68 (K): 0.177 0.088 0.336 0.061 0.752 0.556 RESID 69 (L): -0.797 -0.117 1.175 0.641 -0.875 0.728 RESID 70 (R): 2.772 0.017 0.486 0.673 0.365 -0.020 RESID 71 (K): -0.104 -0.071 0.019 0.846 0.970 1.242 RESID 72 (E): -4.808 0.436 -0.308 -1.771 0.280 0.538 RESID 73 (F): -3.328 0.318 -0.343 -0.470 0.420 -0.352 RESID 74 (G): 2.032 ----- -0.209 1.474 ----- -0.470 RESID 75 (V): -1.345 0.062 -0.462 -0.563 1.560 -0.027 RESID 76 (T): -4.113 0.109 -1.930 -2.372 1.540 0.337 RESID 77 (G): -4.518 ----- 2.416 0.816 ----- 0.265 RESID 78 (V): -6.930 1.340 0.425 -3.266 2.276 0.243 RESID 79 (D): 3.129 -0.139 0.317 1.519 -0.631 -0.339 RESID 80 (D): -2.808 0.015 -0.567 -0.683 -0.576 -0.019 RESID 81 (E): -0.022 -0.091 1.577 0.456 0.709 0.178 RESID 82 (L): 1.884 -0.133 0.422 1.345 0.357 0.424 RESID 83 (D): -3.620 0.003 -0.953 0.260 0.104 -0.184 RESID 84 (L): -4.113 0.221 0.570 -1.154 1.519 -0.241 RESID 85 (L): 0.625 -0.025 0.492 0.056 0.666 -0.081 RESID 86 (E): -1.109 0.054 3.240 1.105 0.551 0.870 RESID 87 (T): -1.725 0.138 -1.890 -0.404 1.991 0.232 RESID 88 (V): 3.830 -0.310 1.056 1.607 0.399 0.077 RESID 89 (D): -0.638 -0.164 0.040 -0.042 1.215 0.272 RESID 90 (E): -3.589 -0.122 1.083 0.399 1.205 -0.046 RESID 91 (L): 1.752 0.208 -0.899 -0.066 -0.947 0.299 RESID 92 (F): 1.366 -0.110 0.045 -1.337 -0.789 0.152 RESID 93 (Q): -0.168 -0.071 0.265 1.799 0.001 0.402 RESID 94 (L): -0.887 0.101 0.276 0.374 0.192 -0.141 RESID 95 (V): 0.868 0.010 -0.218 0.698 -0.192 0.005 RESID 96 (E): -1.148 0.003 0.515 0.354 0.379 0.534 RESID 97 (K): -1.543 0.082 -2.417 -0.124 0.697 0.267 RESID 98 (H): 0.604 -0.036 -0.181 0.295 1.481 -0.056 RESID 99 (R): 1.009 0.068 -0.524 -0.069 -0.627 0.220 RESID 100 (A): 2.390 0.210 0.878 -0.167 0.126 0.215 RESID 101 (A): 3.989 0.467 0.462 0.396 0.776 0.594 RESID 102 (G): -0.792 ----- -0.572 0.275 ----- -0.358 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 73 Average Difference: 0.278 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 87 Average Difference: -0.042 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 76 Average Difference: -0.240 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 84 Average Difference: -0.204 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 78 Average Difference: -0.250 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 74 Average Difference: -0.209 +/- 0.394 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.305 0.045 RESID 14 (R): CA 56.300 56.300 56.061 0.239 RESID 14 (R): CB 30.700 30.700 30.573 0.127 RESID 15 (E): HA 4.240 4.240 4.050 0.190 RESID 15 (E): CA 57.100 57.100 56.911 0.189 RESID 15 (E): CB 29.900 29.900 29.376 0.524 RESID 16 (N): C 175.100 175.100 174.205 0.895 RESID 17 (L): HA 4.240 4.240 4.029 0.211 RESID 17 (L): C 177.000 177.000 176.440 0.560 RESID 17 (L): CA 55.500 55.500 54.511 0.989 RESID 17 (L): CB 42.200 42.200 40.150 2.050 RESID 18 (Y): HA 4.550 4.550 4.455 0.095 RESID 18 (Y): C 175.600 175.600 174.920 0.680 RESID 18 (Y): CA 57.800 57.800 57.283 0.517 RESID 18 (Y): CB 38.600 38.600 38.274 0.326 RESID 19 (F): CA 57.800 57.800 57.538 0.262 RESID 20 (Q): HA 4.260 4.260 4.192 0.068 RESID 20 (Q): CA 56.000 56.000 55.507 0.493 RESID 20 (Q): CB 29.200 29.200 28.301 0.899 RESID 23 (M): HA 4.740 4.740 4.929 -0.189 RESID 23 (M): CA 53.200 53.200 53.615 -0.415 RESID 24 (P): HA 4.440 4.440 4.765 -0.325 RESID 24 (P): CA 63.300 63.300 62.579 0.721 RESID 24 (P): CB 32.200 32.200 32.757 -0.557 RESID 27 (M): HA 4.350 4.350 4.847 -0.497 RESID 27 (M): C 177.700 177.700 176.964 0.736 RESID 27 (M): CA 58.900 58.900 57.810 1.090 RESID 27 (M): CB 32.800 32.800 33.444 -0.644 RESID 28 (E): N 119.500 119.500 120.413 -0.913 RESID 28 (E): HA 3.810 3.810 3.653 0.157 RESID 28 (E): C 178.000 178.000 178.619 -0.619 RESID 28 (E): CA 60.200 60.200 59.732 0.468 RESID 28 (E): CB 29.400 29.400 29.462 -0.062 RESID 28 (E): H 8.360 8.360 8.608 -0.248 RESID 29 (D): N 117.800 117.800 119.511 -1.711 RESID 29 (D): HA 4.480 4.480 4.564 -0.084 RESID 29 (D): C 179.100 179.100 178.464 0.636 RESID 29 (D): CA 57.900 57.900 56.858 1.042 RESID 29 (D): CB 42.200 42.200 41.051 1.149 RESID 29 (D): H 8.260 8.260 8.270 -0.010 RESID 30 (H): N 120.400 120.400 119.592 0.808 RESID 30 (H): HA 4.620 4.620 4.348 0.272 RESID 30 (H): C 178.200 178.200 177.422 0.778 RESID 30 (H): CA 58.600 58.600 58.565 0.035 RESID 30 (H): CB 31.600 31.600 30.339 1.261 RESID 30 (H): H 8.360 8.360 8.234 0.126 RESID 31 (L): N 120.500 120.500 120.702 -0.202 RESID 31 (L): HA 4.050 4.050 4.137 -0.087 RESID 31 (L): C 178.700 178.700 178.240 0.460 RESID 31 (L): CA 58.100 58.100 57.514 0.586 RESID 31 (L): CB 41.300 41.300 41.294 0.006 RESID 31 (L): H 8.770 8.770 7.825 0.945 RESID 32 (L): N 118.700 118.700 119.678 -0.978 RESID 32 (L): HA 4.080 4.080 4.123 -0.043 RESID 32 (L): C 179.300 179.300 178.590 0.710 RESID 32 (L): CA 58.600 58.600 58.441 0.160 RESID 32 (L): CB 41.800 41.800 41.828 -0.028 RESID 32 (L): H 8.640 8.640 8.104 0.536 RESID 33 (T): N 117.500 117.500 116.174 1.326 RESID 33 (T): HA 4.690 4.690 3.997 0.693 RESID 33 (T): C 176.000 176.000 176.523 -0.523 RESID 33 (T): CA 68.500 68.500 67.187 1.313 RESID 33 (T): CB 68.000 68.000 68.757 -0.757 RESID 33 (T): H 8.310 8.310 7.812 0.498 RESID 34 (V): N 121.300 121.300 122.271 -0.971 RESID 34 (V): HA 3.710 3.710 3.635 0.075 RESID 34 (V): C 178.600 178.600 177.747 0.853 RESID 34 (V): CA 66.500 66.500 66.860 -0.360 RESID 34 (V): CB 31.500 31.500 31.741 -0.241 RESID 34 (V): H 8.300 8.300 7.779 0.521 RESID 35 (L): N 119.200 119.200 119.168 0.032 RESID 35 (L): HA 4.040 4.040 4.063 -0.023 RESID 35 (L): C 179.700 179.700 179.504 0.196 RESID 35 (L): CA 57.900 57.900 57.753 0.147 RESID 35 (L): CB 42.600 42.600 41.514 1.086 RESID 35 (L): H 8.510 8.510 8.095 0.415 RESID 36 (S): N 118.100 118.100 114.871 3.229 RESID 36 (S): HA 4.450 4.450 4.431 0.019 RESID 36 (S): C 177.400 177.400 176.815 0.585 RESID 36 (S): CA 60.600 60.600 61.319 -0.719 RESID 36 (S): CB 63.600 63.600 62.896 0.704 RESID 36 (S): H 8.590 8.590 7.747 0.843 RESID 37 (V): N 121.100 121.100 120.639 0.461 RESID 37 (V): HA 3.740 3.740 3.905 -0.165 RESID 37 (V): C 179.000 179.000 177.173 1.827 RESID 37 (V): CA 65.900 65.900 65.391 0.509 RESID 37 (V): CB 31.800 31.800 31.817 -0.017 RESID 37 (V): H 8.650 8.650 7.699 0.951 RESID 38 (A): N 119.400 119.400 120.080 -0.680 RESID 38 (A): HA 4.240 4.240 4.236 0.004 RESID 38 (A): C 178.100 178.100 177.928 0.172 RESID 38 (A): CA 54.600 54.600 54.009 0.591 RESID 38 (A): CB 18.500 18.500 19.258 -0.758 RESID 38 (A): H 8.220 8.220 7.901 0.319 RESID 39 (S): N 108.300 108.300 111.247 -2.947 RESID 39 (S): HA 4.450 4.450 4.637 -0.187 RESID 39 (S): C 175.900 175.900 175.558 0.342 RESID 39 (S): CA 59.700 59.700 59.061 0.639 RESID 39 (S): CB 66.600 66.600 65.244 1.356 RESID 39 (S): H 8.070 8.070 7.686 0.384 RESID 40 (G): N 112.800 112.800 109.875 2.925 RESID 40 (G): C 173.900 173.900 173.936 -0.036 RESID 40 (G): CA 45.900 45.900 45.593 0.307 RESID 40 (G): H 8.290 8.290 8.191 0.099 RESID 41 (V): N 125.300 125.300 118.899 6.401 RESID 41 (V): HA 4.360 4.360 4.441 -0.081 RESID 41 (V): CA 60.100 60.100 59.169 0.931 RESID 41 (V): CB 33.600 33.600 31.366 2.234 RESID 41 (V): H 8.060 8.060 7.730 0.330 RESID 42 (P): HA 4.260 4.260 4.484 -0.224 RESID 42 (P): C 177.200 177.200 178.260 -1.060 RESID 42 (P): CA 63.300 63.300 63.035 0.265 RESID 42 (P): CB 32.700 32.700 32.310 0.390 RESID 43 (K): N 125.300 125.300 120.406 4.894 RESID 43 (K): HA 3.740 3.740 4.026 -0.286 RESID 43 (K): C 178.200 178.200 178.812 -0.612 RESID 43 (K): CA 60.500 60.500 59.932 0.568 RESID 43 (K): CB 32.900 32.900 32.210 0.690 RESID 43 (K): H 8.530 8.530 8.720 -0.190 RESID 44 (E): N 114.600 114.600 117.843 -3.243 RESID 44 (E): HA 4.220 4.220 4.178 0.042 RESID 44 (E): C 177.300 177.300 177.226 0.074 RESID 44 (E): CA 58.600 58.600 58.342 0.258 RESID 44 (E): CB 28.600 28.600 28.790 -0.190 RESID 44 (E): H 9.250 9.250 8.599 0.651 RESID 45 (E): N 117.600 117.600 116.821 0.779 RESID 45 (E): HA 4.370 4.370 4.326 0.044 RESID 45 (E): C 175.700 175.700 176.239 -0.539 RESID 45 (E): CA 55.900 55.900 56.410 -0.510 RESID 45 (E): CB 29.800 29.800 30.555 -0.755 RESID 45 (E): H 8.030 8.030 7.705 0.325 RESID 46 (I): N 121.600 121.600 121.290 0.310 RESID 46 (I): HA 4.160 4.160 4.157 0.003 RESID 46 (I): C 174.100 174.100 175.737 -1.637 RESID 46 (I): CA 61.700 61.700 60.772 0.928 RESID 46 (I): CB 39.100 39.100 37.624 1.476 RESID 46 (I): H 7.690 7.690 7.325 0.365 RESID 47 (S): N 121.200 121.200 122.947 -1.747 RESID 47 (S): HA 4.880 4.880 4.686 0.194 RESID 47 (S): C 175.500 175.500 175.660 -0.160 RESID 47 (S): CA 56.200 56.200 57.006 -0.806 RESID 47 (S): CB 66.600 66.600 65.141 1.459 RESID 47 (S): H 8.830 8.830 8.047 0.783 RESID 48 (R): N 120.500 120.500 117.516 2.984 RESID 48 (R): HA 3.750 3.750 4.128 -0.378 RESID 48 (R): C 175.700 175.700 176.101 -0.401 RESID 48 (R): CA 59.200 59.200 57.852 1.348 RESID 48 (R): CB 29.800 29.800 29.851 -0.051 RESID 48 (R): H 8.980 8.980 8.735 0.245 RESID 49 (D): N 113.700 113.700 120.420 -6.720 RESID 49 (D): HA 4.740 4.740 4.659 0.081 RESID 49 (D): C 176.900 176.900 176.308 0.592 RESID 49 (D): CA 53.800 53.800 55.065 -1.265 RESID 49 (D): CB 41.200 41.200 40.333 0.867 RESID 49 (D): H 7.900 7.900 8.322 -0.421 RESID 50 (S): N 118.800 118.800 115.083 3.717 RESID 50 (S): HA 4.270 4.270 4.333 -0.063 RESID 50 (S): C 173.000 173.000 173.889 -0.889 RESID 50 (S): CA 61.400 61.400 58.816 2.584 RESID 50 (S): CB 63.100 63.100 62.939 0.161 RESID 50 (S): H 7.900 7.900 7.404 0.496 RESID 51 (R): N 123.000 123.000 116.171 6.829 RESID 51 (R): HA 4.750 4.750 4.116 0.634 RESID 51 (R): C 178.000 178.000 175.503 2.497 RESID 51 (R): CA 55.300 55.300 57.173 -1.873 RESID 51 (R): CB 30.200 30.200 29.473 0.727 RESID 51 (R): H 9.090 9.090 7.782 1.308 RESID 52 (M): N 122.900 122.900 120.681 2.219 RESID 52 (M): HA 3.950 3.950 4.791 -0.841 RESID 52 (M): C 179.600 179.600 174.827 4.773 RESID 52 (M): CA 57.700 57.700 53.629 4.071 RESID 52 (M): CB 30.000 30.000 31.431 -1.431 RESID 52 (M): H 8.100 8.100 8.364 -0.264 RESID 53 (E): N 118.000 118.000 122.180 -4.180 RESID 53 (E): HA 4.300 4.300 4.255 0.045 RESID 53 (E): C 177.800 177.800 177.139 0.661 RESID 53 (E): CA 58.400 58.400 57.834 0.567 RESID 53 (E): CB 29.100 29.100 31.463 -2.363 RESID 53 (E): H 9.220 9.220 8.556 0.664 RESID 54 (D): N 118.800 118.800 119.405 -0.605 RESID 54 (D): HA 4.740 4.740 4.516 0.224 RESID 54 (D): C 176.500 176.500 177.993 -1.493 RESID 54 (D): CA 55.900 55.900 56.950 -1.050 RESID 54 (D): CB 40.600 40.600 41.046 -0.446 RESID 54 (D): H 7.340 7.340 8.663 -1.323 RESID 55 (L): N 120.100 120.100 119.171 0.929 RESID 55 (L): HA 4.450 4.450 4.417 0.033 RESID 55 (L): C 176.900 176.900 176.499 0.401 RESID 55 (L): CA 54.800 54.800 56.523 -1.723 RESID 55 (L): CB 42.400 42.400 42.852 -0.452 RESID 55 (L): H 7.540 7.540 7.870 -0.330 RESID 56 (A): N 118.800 118.800 117.532 1.268 RESID 56 (A): HA 4.200 4.200 4.470 -0.270 RESID 56 (A): C 176.600 176.600 175.082 1.518 RESID 56 (A): CA 51.800 51.800 52.199 -0.399 RESID 56 (A): CB 16.800 16.800 18.984 -2.184 RESID 56 (A): H 7.900 7.900 7.534 0.366 RESID 57 (F): N 118.200 118.200 121.708 -3.508 RESID 57 (F): HA 4.290 4.290 4.599 -0.309 RESID 57 (F): C 175.300 175.300 174.171 1.129 RESID 57 (F): CA 59.000 59.000 58.683 0.317 RESID 57 (F): CB 39.500 39.500 42.060 -2.560 RESID 57 (F): H 7.490 7.490 8.404 -0.914 RESID 58 (D): N 121.100 121.100 122.178 -1.078 RESID 58 (D): HA 4.700 4.700 4.562 0.138 RESID 58 (D): CA 53.100 53.100 54.852 -1.752 RESID 58 (D): CB 42.200 42.200 42.256 -0.056 RESID 58 (D): H 7.430 7.430 7.892 -0.462 RESID 59 (S): HA 4.190 4.190 4.127 0.063 RESID 59 (S): C 176.300 176.300 176.334 -0.034 RESID 59 (S): CA 61.300 61.300 62.140 -0.840 RESID 59 (S): CB 63.000 63.000 63.217 -0.217 RESID 59 (S): H 7.940 7.940 8.750 -0.810 RESID 60 (L): N 124.400 124.400 119.978 4.422 RESID 60 (L): HA 4.280 4.280 4.357 -0.077 RESID 60 (L): C 179.500 179.500 179.097 0.403 RESID 60 (L): CA 57.600 57.600 56.493 1.107 RESID 60 (L): CB 41.100 41.100 42.046 -0.946 RESID 60 (L): H 8.080 8.080 7.729 0.351 RESID 61 (V): N 121.600 121.600 119.289 2.311 RESID 61 (V): HA 3.690 3.690 3.802 -0.112 RESID 61 (V): CA 65.900 65.900 65.318 0.582 RESID 61 (V): CB 32.100 32.100 30.750 1.350 RESID 61 (V): H 7.970 7.970 7.509 0.461 RESID 62 (V): N 119.400 119.400 121.274 -1.874 RESID 62 (V): HA 3.340 3.340 3.682 -0.342 RESID 62 (V): C 177.600 177.600 178.062 -0.462 RESID 62 (V): CA 67.400 67.400 66.680 0.720 RESID 62 (V): CB 31.400 31.400 30.841 0.559 RESID 62 (V): H 7.980 7.980 8.449 -0.469 RESID 63 (S): N 114.900 114.900 115.282 -0.382 RESID 63 (S): HA 4.260 4.260 4.465 -0.205 RESID 63 (S): C 177.200 177.200 176.849 0.351 RESID 63 (S): CA 61.700 61.700 61.136 0.564 RESID 63 (S): CB 62.600 62.600 63.018 -0.418 RESID 63 (S): H 7.930 7.930 8.002 -0.072 RESID 64 (E): N 123.000 123.000 122.764 0.236 RESID 64 (E): HA 4.250 4.250 4.114 0.136 RESID 64 (E): C 179.000 179.000 178.484 0.516 RESID 64 (E): CA 59.000 59.000 58.870 0.130 RESID 64 (E): CB 29.400 29.400 29.465 -0.065 RESID 64 (E): H 7.890 7.890 7.851 0.039 RESID 65 (L): N 120.300 120.300 120.060 0.240 RESID 65 (L): HA 3.920 3.920 4.133 -0.213 RESID 65 (L): C 178.000 178.000 178.721 -0.721 RESID 65 (L): CA 57.900 57.900 57.729 0.171 RESID 65 (L): CB 42.000 42.000 41.962 0.038 RESID 65 (L): H 8.690 8.690 7.968 0.722 RESID 66 (S): N 113.100 113.100 115.617 -2.517 RESID 66 (S): HA 3.840 3.840 4.095 -0.255 RESID 66 (S): C 178.300 178.300 176.401 1.899 RESID 66 (S): CA 61.600 61.600 62.596 -0.996 RESID 66 (S): CB 62.500 62.500 63.011 -0.511 RESID 66 (S): H 8.740 8.740 8.120 0.621 RESID 67 (L): N 121.000 121.000 121.817 -0.817 RESID 67 (L): HA 4.230 4.230 4.022 0.208 RESID 67 (L): C 179.300 179.300 178.134 1.166 RESID 67 (L): CA 58.400 58.400 57.450 0.950 RESID 67 (L): CB 41.900 41.900 41.787 0.113 RESID 67 (L): H 7.720 7.720 7.642 0.078 RESID 68 (K): N 119.000 119.000 119.306 -0.306 RESID 68 (K): HA 4.160 4.160 4.017 0.143 RESID 68 (K): C 179.700 179.700 178.932 0.768 RESID 68 (K): CA 58.800 58.800 58.967 -0.167 RESID 68 (K): CB 32.800 32.800 32.174 0.626 RESID 68 (K): H 8.330 8.330 7.686 0.644 RESID 69 (L): N 119.400 119.400 119.535 -0.135 RESID 69 (L): HA 4.260 4.260 4.180 0.080 RESID 69 (L): C 180.100 180.100 179.558 0.542 RESID 69 (L): CA 58.400 58.400 58.177 0.223 RESID 69 (L): CB 40.700 40.700 41.719 -1.019 RESID 69 (L): H 9.110 9.110 8.316 0.794 RESID 70 (R): N 121.300 121.300 117.109 4.191 RESID 70 (R): HA 4.100 4.100 4.219 -0.119 RESID 70 (R): C 178.800 178.800 178.935 -0.135 RESID 70 (R): CA 59.900 59.900 59.368 0.532 RESID 70 (R): CB 30.300 30.300 30.137 0.162 RESID 70 (R): H 7.850 7.850 7.926 -0.076 RESID 71 (K): N 118.500 118.500 118.850 -0.350 RESID 71 (K): HA 4.140 4.140 4.185 -0.045 RESID 71 (K): C 178.500 178.500 177.921 0.579 RESID 71 (K): CA 59.300 59.300 57.802 1.498 RESID 71 (K): CB 33.600 33.600 32.686 0.914 RESID 71 (K): H 8.480 8.480 7.639 0.841 RESID 72 (E): N 113.300 113.300 117.737 -4.437 RESID 72 (E): HA 4.360 4.360 3.826 0.534 RESID 72 (E): C 177.300 177.300 177.218 0.082 RESID 72 (E): CA 57.000 57.000 58.344 -1.344 RESID 72 (E): CB 30.100 30.100 29.199 0.901 RESID 72 (E): H 8.850 8.850 8.203 0.647 RESID 73 (F): N 112.100 112.100 113.606 -1.506 RESID 73 (F): HA 4.900 4.900 4.596 0.304 RESID 73 (F): C 175.700 175.700 175.790 -0.090 RESID 73 (F): CA 57.200 57.200 57.649 -0.449 RESID 73 (F): CB 41.200 41.200 41.198 0.002 RESID 73 (F): H 7.220 7.220 7.466 -0.246 RESID 74 (G): N 109.500 109.500 108.036 1.464 RESID 74 (G): C 174.100 174.100 174.382 -0.282 RESID 74 (G): CA 46.700 46.700 45.754 0.946 RESID 74 (G): H 7.570 7.570 8.073 -0.503 RESID 75 (V): N 121.600 121.600 119.902 1.698 RESID 75 (V): HA 4.060 4.060 4.263 -0.203 RESID 75 (V): C 174.600 174.600 176.436 -1.836 RESID 75 (V): CA 61.900 61.900 60.629 1.271 RESID 75 (V): CB 32.700 32.700 32.909 -0.209 RESID 75 (V): H 7.630 7.630 7.633 -0.003 RESID 76 (T): N 118.700 118.700 121.457 -2.757 RESID 76 (T): HA 4.590 4.590 4.293 0.297 RESID 76 (T): C 173.200 173.200 175.133 -1.933 RESID 76 (T): CA 59.800 59.800 62.831 -3.031 RESID 76 (T): CB 71.500 71.500 69.639 1.861 RESID 76 (T): H 8.280 8.280 8.453 -0.173 RESID 77 (G): N 110.000 110.000 110.698 -0.698 RESID 77 (G): C 176.500 176.500 175.057 1.443 RESID 77 (G): CA 46.600 46.600 45.027 1.573 RESID 77 (G): H 8.450 8.450 8.629 -0.179 RESID 78 (V): N 111.400 111.400 121.544 -10.144 RESID 78 (V): HA 4.810 4.810 4.333 0.477 RESID 78 (V): C 176.300 176.300 175.125 1.175 RESID 78 (V): CA 59.800 59.800 59.961 -0.161 RESID 78 (V): CB 32.100 32.100 30.614 1.486 RESID 78 (V): H 8.490 8.490 7.608 0.882 RESID 79 (D): N 122.800 122.800 123.451 -0.651 RESID 79 (D): HA 4.140 4.140 4.193 -0.053 RESID 79 (D): C 178.100 178.100 177.593 0.507 RESID 79 (D): CA 58.600 58.600 58.632 -0.032 RESID 79 (D): CB 39.700 39.700 40.659 -0.959 RESID 79 (D): H 8.330 8.330 7.729 0.601 RESID 80 (D): N 117.100 117.100 119.009 -1.909 RESID 80 (D): HA 4.410 4.410 4.297 0.113 RESID 80 (D): C 178.200 178.200 178.487 -0.287 RESID 80 (D): CA 56.600 56.600 57.491 -0.891 RESID 80 (D): CB 39.800 39.800 40.505 -0.705 RESID 80 (D): H 8.530 8.530 8.711 -0.181 RESID 81 (E): N 119.300 119.300 119.080 0.220 RESID 81 (E): HA 4.090 4.090 4.103 -0.013 RESID 81 (E): C 180.100 180.100 178.354 1.746 RESID 81 (E): CA 58.900 58.900 58.361 0.539 RESID 81 (E): CB 30.000 30.000 29.494 0.506 RESID 81 (E): H 7.970 7.970 7.660 0.310 RESID 82 (L): N 119.100 119.100 118.940 0.160 RESID 82 (L): HA 3.920 3.920 4.075 -0.155 RESID 82 (L): C 178.200 178.200 178.894 -0.694 RESID 82 (L): CA 57.700 57.700 57.429 0.271 RESID 82 (L): CB 42.200 42.200 41.872 0.328 RESID 82 (L): H 8.200 8.200 7.704 0.496 RESID 83 (D): N 114.600 114.600 118.989 -4.389 RESID 83 (D): HA 4.470 4.470 4.099 0.371 RESID 83 (D): C 176.800 176.800 177.380 -0.580 RESID 83 (D): CA 56.200 56.200 55.981 0.219 RESID 83 (D): CB 41.600 41.600 41.289 0.311 RESID 83 (D): H 7.450 7.450 7.644 -0.194 RESID 84 (L): N 115.900 115.900 119.782 -3.882 RESID 84 (L): HA 4.440 4.440 4.383 0.057 RESID 84 (L): C 177.800 177.800 176.736 1.064 RESID 84 (L): CA 54.200 54.200 54.500 -0.300 RESID 84 (L): CB 43.100 43.100 41.377 1.723 RESID 84 (L): H 7.140 7.140 7.403 -0.263 RESID 85 (L): N 119.300 119.300 120.004 -0.704 RESID 85 (L): HA 4.150 4.150 4.339 -0.189 RESID 85 (L): C 177.100 177.100 176.514 0.586 RESID 85 (L): CA 55.800 55.800 55.283 0.517 RESID 85 (L): CB 42.800 42.800 42.659 0.141 RESID 85 (L): H 7.130 7.130 7.070 0.060 RESID 86 (E): N 120.000 120.000 120.353 -0.353 RESID 86 (E): HA 4.550 4.550 4.282 0.269 RESID 86 (E): C 179.100 179.100 175.782 3.318 RESID 86 (E): CA 57.800 57.800 57.316 0.485 RESID 86 (E): CB 32.200 32.200 31.504 0.696 RESID 86 (E): H 9.470 9.470 8.578 0.892 RESID 87 (T): N 109.500 109.500 109.249 0.251 RESID 87 (T): HA 5.300 5.300 4.588 0.712 RESID 87 (T): C 174.600 174.600 175.473 -0.873 RESID 87 (T): CA 59.000 59.000 59.682 -0.682 RESID 87 (T): CB 73.400 73.400 72.296 1.105 RESID 87 (T): H 7.730 7.730 7.458 0.272 RESID 88 (V): N 121.700 121.700 121.055 0.645 RESID 88 (V): HA 3.460 3.460 3.932 -0.472 RESID 88 (V): C 178.200 178.200 177.525 0.675 RESID 88 (V): CA 66.500 66.500 65.041 1.459 RESID 88 (V): CB 30.900 30.900 30.841 0.059 RESID 88 (V): H 8.340 8.340 8.360 -0.020 RESID 89 (D): N 120.700 120.700 120.791 -0.091 RESID 89 (D): HA 4.360 4.360 4.131 0.229 RESID 89 (D): C 178.300 178.300 177.959 0.341 RESID 89 (D): CA 58.200 58.200 57.873 0.327 RESID 89 (D): CB 42.100 42.100 40.909 1.191 RESID 89 (D): H 8.540 8.540 8.044 0.496 RESID 90 (E): N 115.900 115.900 119.010 -3.110 RESID 90 (E): HA 3.970 3.970 4.027 -0.057 RESID 90 (E): C 179.900 179.900 179.227 0.673 RESID 90 (E): CA 59.400 59.400 59.026 0.374 RESID 90 (E): CB 30.700 30.700 29.354 1.346 RESID 90 (E): H 7.640 7.640 7.561 0.079 RESID 91 (L): N 122.300 122.300 121.454 0.846 RESID 91 (L): HA 4.170 4.170 4.044 0.126 RESID 91 (L): C 177.600 177.600 178.609 -1.009 RESID 91 (L): CA 57.700 57.700 58.036 -0.336 RESID 91 (L): CB 40.500 40.500 41.686 -1.186 RESID 91 (L): H 7.670 7.670 7.524 0.146 RESID 92 (F): N 119.500 119.500 118.065 1.435 RESID 92 (F): HA 3.980 3.980 4.074 -0.094 RESID 92 (F): C 178.400 178.400 178.411 -0.011 RESID 92 (F): CA 60.800 60.800 61.443 -0.643 RESID 92 (F): CB 37.600 37.600 38.199 -0.599 RESID 92 (F): H 8.320 8.320 8.509 -0.189 RESID 93 (Q): N 116.900 116.900 117.984 -1.084 RESID 93 (Q): HA 4.090 4.090 4.142 -0.052 RESID 93 (Q): C 178.400 178.400 178.416 -0.016 RESID 93 (Q): CA 59.000 59.000 57.808 1.192 RESID 93 (Q): CB 28.800 28.800 28.228 0.572 RESID 93 (Q): H 8.280 8.280 8.241 0.039 RESID 94 (L): N 122.100 122.100 122.297 -0.197 RESID 94 (L): HA 4.230 4.230 4.018 0.212 RESID 94 (L): C 178.800 178.800 178.594 0.206 RESID 94 (L): CA 58.600 58.600 58.010 0.590 RESID 94 (L): CB 42.300 42.300 41.683 0.617 RESID 94 (L): H 7.890 7.890 7.984 -0.094 RESID 95 (V): N 118.800 118.800 117.264 1.536 RESID 95 (V): HA 3.430 3.430 3.451 -0.021 RESID 95 (V): C 177.600 177.600 177.952 -0.352 RESID 95 (V): CA 67.200 67.200 67.261 -0.061 RESID 95 (V): CB 31.100 31.100 31.186 -0.086 RESID 95 (V): H 8.120 8.120 8.134 -0.014 RESID 96 (E): N 119.000 119.000 121.309 -2.309 RESID 96 (E): HA 4.000 4.000 3.908 0.092 RESID 96 (E): C 178.900 178.900 178.823 0.077 RESID 96 (E): CA 59.600 59.600 59.763 -0.163 RESID 96 (E): CB 29.500 29.500 29.577 -0.077 RESID 96 (E): H 8.330 8.330 7.671 0.659 RESID 97 (K): N 117.900 117.900 118.434 -0.534 RESID 97 (K): HA 4.090 4.090 4.050 0.040 RESID 97 (K): C 176.700 176.700 179.837 -3.137 RESID 97 (K): CA 58.900 58.900 59.112 -0.212 RESID 97 (K): CB 32.800 32.800 32.325 0.475 RESID 97 (K): H 7.970 7.970 7.903 0.067 RESID 98 (H): N 116.900 116.900 116.961 -0.061 RESID 98 (H): HA 4.450 4.450 4.439 0.011 RESID 98 (H): C 176.700 176.700 177.555 -0.855 RESID 98 (H): CA 58.800 58.800 58.806 -0.006 RESID 98 (H): CB 31.800 31.800 29.792 2.008 RESID 98 (H): H 7.830 7.830 7.992 -0.162 RESID 99 (R): N 120.500 120.500 119.091 1.409 RESID 99 (R): HA 4.290 4.290 4.308 -0.018 RESID 99 (R): C 176.700 176.700 177.412 -0.712 RESID 99 (R): CA 57.400 57.400 57.159 0.241 RESID 99 (R): CB 30.100 30.100 30.177 -0.077 RESID 99 (R): H 8.250 8.250 7.961 0.289 RESID 100 (A): N 123.600 123.600 120.228 3.372 RESID 100 (A): HA 4.370 4.370 4.294 0.076 RESID 100 (A): C 178.000 178.000 177.370 0.630 RESID 100 (A): CA 52.900 52.900 52.721 0.180 RESID 100 (A): CB 19.100 19.100 19.041 0.059 RESID 100 (A): H 8.140 8.140 8.023 0.117 RESID 101 (A): N 122.800 122.800 119.656 3.144 RESID 101 (A): HA 4.360 4.360 3.940 0.420 RESID 101 (A): C 178.400 178.400 177.957 0.443 RESID 101 (A): CA 52.800 52.800 52.483 0.317 RESID 101 (A): CB 19.200 19.200 16.687 2.513 RESID 101 (A): H 8.110 8.110 7.817 0.293 RESID 102 (G): N 108.300 108.300 105.242 3.058 RESID 102 (G): C 173.600 173.600 174.404 -0.804 RESID 102 (G): CA 45.400 45.400 45.938 -0.538 RESID 102 (G): H 8.300 8.300 8.581 -0.281 N HA C CA CB H RESID 15 (E): ----- 0.190 ----- 0.189 0.524 ----- RESID 16 (N): ----- ----- 0.895 ----- ----- ----- RESID 17 (L): ----- 0.211 0.560 0.989 2.050 ----- RESID 18 (Y): ----- 0.095 0.680 0.517 0.326 ----- RESID 19 (F): ----- ----- ----- 0.262 ----- ----- RESID 20 (Q): ----- 0.068 ----- 0.493 0.899 ----- RESID 23 (M): ----- -0.189 ----- -0.415 ----- ----- RESID 24 (P): ----- -0.325 ----- 0.721 -0.557 ----- RESID 27 (M): ----- -0.497 0.736 1.090 -0.644 ----- RESID 28 (E): -0.913 0.157 -0.619 0.468 -0.062 -0.248 RESID 29 (D): -1.711 -0.084 0.636 1.042 1.149 -0.010 RESID 30 (H): 0.808 0.272 0.778 0.035 1.261 0.126 RESID 31 (L): -0.202 -0.087 0.460 0.586 0.006 0.945 RESID 32 (L): -0.978 -0.043 0.710 0.160 -0.028 0.536 RESID 33 (T): 1.326 0.693 -0.523 1.313 -0.757 0.498 RESID 34 (V): -0.971 0.075 0.853 -0.360 -0.241 0.521 RESID 35 (L): 0.032 -0.023 0.196 0.147 1.086 0.415 RESID 36 (S): 3.229 0.019 0.585 -0.719 0.704 0.843 RESID 37 (V): 0.461 -0.165 1.827 0.509 -0.017 0.951 RESID 38 (A): -0.680 0.004 0.172 0.591 -0.758 0.319 RESID 39 (S): -2.947 -0.187 0.342 0.639 1.356 0.384 RESID 40 (G): 2.925 ----- -0.036 0.307 ----- 0.099 RESID 41 (V): 6.401 -0.081 ----- 0.931 2.234 0.330 RESID 42 (P): ----- -0.224 -1.060 0.265 0.390 ----- RESID 43 (K): 4.894 -0.286 -0.612 0.568 0.690 -0.190 RESID 44 (E): -3.243 0.042 0.074 0.258 -0.190 0.651 RESID 45 (E): 0.779 0.044 -0.539 -0.510 -0.755 0.325 RESID 46 (I): 0.310 0.003 -1.637 0.928 1.476 0.365 RESID 47 (S): -1.747 0.194 -0.160 -0.806 1.459 0.783 RESID 48 (R): 2.984 -0.378 -0.401 1.348 -0.051 0.245 RESID 49 (D): -6.720 0.081 0.592 -1.265 0.867 -0.421 RESID 50 (S): 3.717 -0.063 -0.889 2.584 0.161 0.496 RESID 51 (R): 6.829 0.634 2.497 -1.873 0.727 1.308 RESID 52 (M): 2.219 -0.841 4.773 4.071 -1.431 -0.264 RESID 53 (E): -4.180 0.045 0.661 0.567 -2.363 0.664 RESID 54 (D): -0.605 0.224 -1.493 -1.050 -0.446 -1.323 RESID 55 (L): 0.929 0.033 0.401 -1.723 -0.452 -0.330 RESID 56 (A): 1.268 -0.270 1.518 -0.399 -2.184 0.366 RESID 57 (F): -3.508 -0.309 1.129 0.317 -2.560 -0.914 RESID 58 (D): -1.078 0.138 ----- -1.752 -0.056 -0.462 RESID 59 (S): ----- 0.063 -0.034 -0.840 -0.217 -0.810 RESID 60 (L): 4.422 -0.077 0.403 1.107 -0.946 0.351 RESID 61 (V): 2.311 -0.112 ----- 0.582 1.350 0.461 RESID 62 (V): -1.874 -0.342 -0.462 0.720 0.559 -0.469 RESID 63 (S): -0.382 -0.205 0.351 0.564 -0.418 -0.072 RESID 64 (E): 0.236 0.136 0.516 0.130 -0.065 0.039 RESID 65 (L): 0.240 -0.213 -0.721 0.171 0.038 0.722 RESID 66 (S): -2.517 -0.255 1.899 -0.996 -0.511 0.621 RESID 67 (L): -0.817 0.208 1.166 0.950 0.113 0.078 RESID 68 (K): -0.306 0.143 0.768 -0.167 0.626 0.644 RESID 69 (L): -0.135 0.080 0.542 0.223 -1.019 0.794 RESID 70 (R): 4.191 -0.119 -0.135 0.532 0.162 -0.076 RESID 71 (K): -0.350 -0.045 0.579 1.498 0.914 0.841 RESID 72 (E): -4.437 0.534 0.082 -1.344 0.901 0.647 RESID 73 (F): -1.506 0.304 -0.090 -0.449 0.002 -0.246 RESID 74 (G): 1.464 ----- -0.282 0.946 ----- -0.503 RESID 75 (V): 1.698 -0.203 -1.836 1.271 -0.209 -0.003 RESID 76 (T): -2.757 0.297 -1.933 -3.031 1.861 -0.173 RESID 77 (G): -0.698 ----- 1.443 1.573 ----- -0.179 RESID 78 (V): -10.144 0.477 1.175 -0.161 1.486 0.882 RESID 79 (D): -0.651 -0.053 0.507 -0.032 -0.959 0.601 RESID 80 (D): -1.909 0.113 -0.287 -0.891 -0.705 -0.181 RESID 81 (E): 0.220 -0.013 1.746 0.539 0.506 0.310 RESID 82 (L): 0.160 -0.155 -0.694 0.271 0.328 0.496 RESID 83 (D): -4.389 0.371 -0.580 0.219 0.311 -0.194 RESID 84 (L): -3.882 0.057 1.064 -0.300 1.723 -0.263 RESID 85 (L): -0.704 -0.189 0.586 0.517 0.141 0.060 RESID 86 (E): -0.353 0.269 3.318 0.485 0.696 0.892 RESID 87 (T): 0.251 0.712 -0.873 -0.682 1.105 0.272 RESID 88 (V): 0.645 -0.472 0.675 1.459 0.059 -0.020 RESID 89 (D): -0.091 0.229 0.341 0.327 1.191 0.496 RESID 90 (E): -3.110 -0.057 0.673 0.374 1.346 0.079 RESID 91 (L): 0.846 0.126 -1.009 -0.336 -1.186 0.146 RESID 92 (F): 1.435 -0.094 -0.011 -0.643 -0.599 -0.189 RESID 93 (Q): -1.084 -0.052 -0.016 1.192 0.572 0.039 RESID 94 (L): -0.197 0.212 0.206 0.590 0.617 -0.094 RESID 95 (V): 1.536 -0.021 -0.352 -0.061 -0.086 -0.014 RESID 96 (E): -2.309 0.092 0.077 -0.163 -0.077 0.659 RESID 97 (K): -0.534 0.040 -3.137 -0.212 0.475 0.067 RESID 98 (H): -0.061 0.011 -0.855 -0.006 2.008 -0.162 RESID 99 (R): 1.409 -0.018 -0.712 0.241 -0.077 0.289 RESID 100 (A): 3.372 0.076 0.630 0.180 0.059 0.117 RESID 101 (A): 3.144 0.420 0.443 0.317 2.513 0.293 RESID 102 (G): 3.058 ----- -0.804 -0.538 ----- -0.281 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 73 Average Difference: 0.068 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 87 Average Difference: -0.048 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 76 Average Difference: -0.230 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 84 Average Difference: -0.207 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 78 Average Difference: -0.238 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 74 Average Difference: -0.189 +/- 0.477 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.429 -0.079 RESID 14 (R): CA 56.300 56.300 56.030 0.270 RESID 14 (R): CB 30.700 30.700 30.875 -0.174 RESID 15 (E): HA 4.240 4.240 4.338 -0.098 RESID 15 (E): CA 57.100 57.100 55.941 1.159 RESID 15 (E): CB 29.900 29.900 30.678 -0.778 RESID 16 (N): C 175.100 175.100 174.317 0.783 RESID 17 (L): HA 4.240 4.240 4.539 -0.299 RESID 17 (L): C 177.000 177.000 176.650 0.350 RESID 17 (L): CA 55.500 55.500 54.034 1.466 RESID 17 (L): CB 42.200 42.200 40.089 2.111 RESID 18 (Y): HA 4.550 4.550 4.489 0.061 RESID 18 (Y): C 175.600 175.600 176.350 -0.750 RESID 18 (Y): CA 57.800 57.800 58.770 -0.970 RESID 18 (Y): CB 38.600 38.600 39.123 -0.523 RESID 19 (F): CA 57.800 57.800 58.282 -0.482 RESID 20 (Q): HA 4.260 4.260 4.425 -0.165 RESID 20 (Q): CA 56.000 56.000 55.117 0.883 RESID 20 (Q): CB 29.200 29.200 29.992 -0.792 RESID 23 (M): HA 4.740 4.740 4.309 0.431 RESID 23 (M): CA 53.200 53.200 55.720 -2.520 RESID 24 (P): HA 4.440 4.440 4.403 0.037 RESID 24 (P): CA 63.300 63.300 64.862 -1.562 RESID 24 (P): CB 32.200 32.200 32.017 0.183 RESID 27 (M): HA 4.350 4.350 4.340 0.010 RESID 27 (M): C 177.700 177.700 175.935 1.765 RESID 27 (M): CA 58.900 58.900 56.599 2.301 RESID 27 (M): CB 32.800 32.800 33.122 -0.322 RESID 28 (E): N 119.500 119.500 121.506 -2.006 RESID 28 (E): HA 3.810 3.810 4.206 -0.396 RESID 28 (E): C 178.000 178.000 177.548 0.452 RESID 28 (E): CA 60.200 60.200 60.582 -0.382 RESID 28 (E): CB 29.400 29.400 29.690 -0.290 RESID 28 (E): H 8.360 8.360 8.132 0.228 RESID 29 (D): N 117.800 117.800 118.403 -0.603 RESID 29 (D): HA 4.480 4.480 4.244 0.236 RESID 29 (D): C 179.100 179.100 178.312 0.788 RESID 29 (D): CA 57.900 57.900 57.935 -0.035 RESID 29 (D): CB 42.200 42.200 40.360 1.840 RESID 29 (D): H 8.260 8.260 8.684 -0.424 RESID 30 (H): N 120.400 120.400 116.800 3.600 RESID 30 (H): HA 4.620 4.620 4.439 0.181 RESID 30 (H): C 178.200 178.200 177.840 0.360 RESID 30 (H): CA 58.600 58.600 57.093 1.507 RESID 30 (H): CB 31.600 31.600 29.425 2.175 RESID 30 (H): H 8.360 8.360 7.932 0.428 RESID 31 (L): N 120.500 120.500 120.768 -0.268 RESID 31 (L): HA 4.050 4.050 4.122 -0.072 RESID 31 (L): C 178.700 178.700 178.917 -0.217 RESID 31 (L): CA 58.100 58.100 57.913 0.187 RESID 31 (L): CB 41.300 41.300 41.033 0.267 RESID 31 (L): H 8.770 8.770 8.130 0.640 RESID 32 (L): N 118.700 118.700 119.341 -0.641 RESID 32 (L): HA 4.080 4.080 4.003 0.077 RESID 32 (L): C 179.300 179.300 179.136 0.164 RESID 32 (L): CA 58.600 58.600 58.409 0.191 RESID 32 (L): CB 41.800 41.800 41.110 0.690 RESID 32 (L): H 8.640 8.640 8.196 0.444 RESID 33 (T): N 117.500 117.500 116.098 1.402 RESID 33 (T): HA 4.690 4.690 4.086 0.604 RESID 33 (T): C 176.000 176.000 176.506 -0.506 RESID 33 (T): CA 68.500 68.500 66.686 1.814 RESID 33 (T): CB 68.000 68.000 68.713 -0.713 RESID 33 (T): H 8.310 8.310 7.827 0.483 RESID 34 (V): N 121.300 121.300 122.397 -1.097 RESID 34 (V): HA 3.710 3.710 3.673 0.037 RESID 34 (V): C 178.600 178.600 177.706 0.894 RESID 34 (V): CA 66.500 66.500 67.180 -0.680 RESID 34 (V): CB 31.500 31.500 31.490 0.010 RESID 34 (V): H 8.300 8.300 8.117 0.183 RESID 35 (L): N 119.200 119.200 118.151 1.049 RESID 35 (L): HA 4.040 4.040 4.084 -0.044 RESID 35 (L): C 179.700 179.700 179.426 0.274 RESID 35 (L): CA 57.900 57.900 57.393 0.507 RESID 35 (L): CB 42.600 42.600 41.311 1.289 RESID 35 (L): H 8.510 8.510 8.200 0.310 RESID 36 (S): N 118.100 118.100 115.546 2.554 RESID 36 (S): HA 4.450 4.450 4.635 -0.185 RESID 36 (S): C 177.400 177.400 176.802 0.598 RESID 36 (S): CA 60.600 60.600 61.183 -0.583 RESID 36 (S): CB 63.600 63.600 62.989 0.611 RESID 36 (S): H 8.590 8.590 7.887 0.703 RESID 37 (V): N 121.100 121.100 119.770 1.330 RESID 37 (V): HA 3.740 3.740 3.920 -0.180 RESID 37 (V): C 179.000 179.000 177.051 1.949 RESID 37 (V): CA 65.900 65.900 65.040 0.860 RESID 37 (V): CB 31.800 31.800 31.922 -0.122 RESID 37 (V): H 8.650 8.650 7.723 0.927 RESID 38 (A): N 119.400 119.400 121.704 -2.304 RESID 38 (A): HA 4.240 4.240 4.226 0.014 RESID 38 (A): C 178.100 178.100 178.443 -0.343 RESID 38 (A): CA 54.600 54.600 54.523 0.077 RESID 38 (A): CB 18.500 18.500 19.305 -0.805 RESID 38 (A): H 8.220 8.220 7.866 0.354 RESID 39 (S): N 108.300 108.300 111.100 -2.800 RESID 39 (S): HA 4.450 4.450 4.573 -0.123 RESID 39 (S): C 175.900 175.900 175.454 0.446 RESID 39 (S): CA 59.700 59.700 59.566 0.133 RESID 39 (S): CB 66.600 66.600 64.792 1.808 RESID 39 (S): H 8.070 8.070 7.983 0.087 RESID 40 (G): N 112.800 112.800 109.541 3.259 RESID 40 (G): C 173.900 173.900 174.010 -0.110 RESID 40 (G): CA 45.900 45.900 45.509 0.391 RESID 40 (G): H 8.290 8.290 7.888 0.402 RESID 41 (V): N 125.300 125.300 119.579 5.721 RESID 41 (V): HA 4.360 4.360 4.476 -0.116 RESID 41 (V): CA 60.100 60.100 58.753 1.347 RESID 41 (V): CB 33.600 33.600 31.658 1.942 RESID 41 (V): H 8.060 8.060 7.804 0.256 RESID 42 (P): HA 4.260 4.260 4.676 -0.416 RESID 42 (P): C 177.200 177.200 178.431 -1.231 RESID 42 (P): CA 63.300 63.300 62.242 1.058 RESID 42 (P): CB 32.700 32.700 32.891 -0.191 RESID 43 (K): N 125.300 125.300 119.894 5.406 RESID 43 (K): HA 3.740 3.740 4.047 -0.307 RESID 43 (K): C 178.200 178.200 178.667 -0.467 RESID 43 (K): CA 60.500 60.500 59.937 0.563 RESID 43 (K): CB 32.900 32.900 32.170 0.730 RESID 43 (K): H 8.530 8.530 8.776 -0.246 RESID 44 (E): N 114.600 114.600 117.515 -2.915 RESID 44 (E): HA 4.220 4.220 4.335 -0.115 RESID 44 (E): C 177.300 177.300 177.755 -0.455 RESID 44 (E): CA 58.600 58.600 58.858 -0.259 RESID 44 (E): CB 28.600 28.600 28.752 -0.152 RESID 44 (E): H 9.250 9.250 8.491 0.759 RESID 45 (E): N 117.600 117.600 116.472 1.128 RESID 45 (E): HA 4.370 4.370 4.336 0.034 RESID 45 (E): C 175.700 175.700 176.410 -0.710 RESID 45 (E): CA 55.900 55.900 56.781 -0.881 RESID 45 (E): CB 29.800 29.800 30.182 -0.382 RESID 45 (E): H 8.030 8.030 7.759 0.271 RESID 46 (I): N 121.600 121.600 119.952 1.648 RESID 46 (I): HA 4.160 4.160 4.193 -0.033 RESID 46 (I): C 174.100 174.100 174.412 -0.312 RESID 46 (I): CA 61.700 61.700 60.743 0.957 RESID 46 (I): CB 39.100 39.100 39.843 -0.743 RESID 46 (I): H 7.690 7.690 7.442 0.248 RESID 47 (S): N 121.200 121.200 119.066 2.134 RESID 47 (S): HA 4.880 4.880 4.517 0.363 RESID 47 (S): C 175.500 175.500 173.997 1.503 RESID 47 (S): CA 56.200 56.200 56.294 -0.094 RESID 47 (S): CB 66.600 66.600 66.697 -0.097 RESID 47 (S): H 8.830 8.830 8.140 0.690 RESID 48 (R): N 120.500 120.500 119.119 1.381 RESID 48 (R): HA 3.750 3.750 3.878 -0.128 RESID 48 (R): C 175.700 175.700 174.938 0.762 RESID 48 (R): CA 59.200 59.200 58.190 1.010 RESID 48 (R): CB 29.800 29.800 29.884 -0.085 RESID 48 (R): H 8.980 8.980 8.341 0.639 RESID 49 (D): N 113.700 113.700 117.062 -3.362 RESID 49 (D): HA 4.740 4.740 4.680 0.060 RESID 49 (D): C 176.900 176.900 174.667 2.233 RESID 49 (D): CA 53.800 53.800 53.349 0.451 RESID 49 (D): CB 41.200 41.200 40.641 0.559 RESID 49 (D): H 7.900 7.900 7.470 0.430 RESID 50 (S): N 118.800 118.800 117.489 1.311 RESID 50 (S): HA 4.270 4.270 4.505 -0.235 RESID 50 (S): C 173.000 173.000 172.760 0.240 RESID 50 (S): CA 61.400 61.400 57.465 3.935 RESID 50 (S): CB 63.100 63.100 64.388 -1.288 RESID 50 (S): H 7.900 7.900 8.032 -0.132 RESID 51 (R): N 123.000 123.000 123.602 -0.602 RESID 51 (R): HA 4.750 4.750 4.602 0.148 RESID 51 (R): C 178.000 178.000 177.215 0.785 RESID 51 (R): CA 55.300 55.300 55.086 0.214 RESID 51 (R): CB 30.200 30.200 30.294 -0.094 RESID 51 (R): H 9.090 9.090 8.743 0.347 RESID 52 (M): N 122.900 122.900 125.791 -2.891 RESID 52 (M): HA 3.950 3.950 4.540 -0.590 RESID 52 (M): C 179.600 179.600 176.079 3.521 RESID 52 (M): CA 57.700 57.700 55.253 2.447 RESID 52 (M): CB 30.000 30.000 31.001 -1.001 RESID 52 (M): H 8.100 8.100 8.579 -0.479 RESID 53 (E): N 118.000 118.000 119.891 -1.891 RESID 53 (E): HA 4.300 4.300 4.005 0.295 RESID 53 (E): C 177.800 177.800 176.551 1.249 RESID 53 (E): CA 58.400 58.400 58.768 -0.368 RESID 53 (E): CB 29.100 29.100 29.410 -0.310 RESID 53 (E): H 9.220 9.220 7.843 1.377 RESID 54 (D): N 118.800 118.800 116.460 2.340 RESID 54 (D): HA 4.740 4.740 4.686 0.054 RESID 54 (D): C 176.500 176.500 177.293 -0.793 RESID 54 (D): CA 55.900 55.900 54.915 0.985 RESID 54 (D): CB 40.600 40.600 41.439 -0.839 RESID 54 (D): H 7.340 7.340 8.137 -0.797 RESID 55 (L): N 120.100 120.100 120.370 -0.270 RESID 55 (L): HA 4.450 4.450 4.354 0.096 RESID 55 (L): C 176.900 176.900 176.497 0.403 RESID 55 (L): CA 54.800 54.800 55.887 -1.087 RESID 55 (L): CB 42.400 42.400 42.268 0.132 RESID 55 (L): H 7.540 7.540 8.276 -0.736 RESID 56 (A): N 118.800 118.800 116.436 2.364 RESID 56 (A): HA 4.200 4.200 4.349 -0.149 RESID 56 (A): C 176.600 176.600 175.414 1.186 RESID 56 (A): CA 51.800 51.800 51.971 -0.171 RESID 56 (A): CB 16.800 16.800 18.099 -1.300 RESID 56 (A): H 7.900 7.900 7.360 0.540 RESID 57 (F): N 118.200 118.200 120.526 -2.326 RESID 57 (F): HA 4.290 4.290 4.605 -0.315 RESID 57 (F): C 175.300 175.300 175.248 0.052 RESID 57 (F): CA 59.000 59.000 59.895 -0.895 RESID 57 (F): CB 39.500 39.500 40.594 -1.094 RESID 57 (F): H 7.490 7.490 7.519 -0.029 RESID 58 (D): N 121.100 121.100 119.341 1.759 RESID 58 (D): HA 4.700 4.700 4.658 0.042 RESID 58 (D): CA 53.100 53.100 54.044 -0.944 RESID 58 (D): CB 42.200 42.200 42.508 -0.308 RESID 58 (D): H 7.430 7.430 8.248 -0.818 RESID 59 (S): HA 4.190 4.190 4.103 0.087 RESID 59 (S): C 176.300 176.300 176.395 -0.095 RESID 59 (S): CA 61.300 61.300 62.043 -0.743 RESID 59 (S): CB 63.000 63.000 63.242 -0.242 RESID 59 (S): H 7.940 7.940 8.650 -0.710 RESID 60 (L): N 124.400 124.400 120.910 3.490 RESID 60 (L): HA 4.280 4.280 4.125 0.155 RESID 60 (L): C 179.500 179.500 178.460 1.040 RESID 60 (L): CA 57.600 57.600 57.998 -0.399 RESID 60 (L): CB 41.100 41.100 41.818 -0.718 RESID 60 (L): H 8.080 8.080 7.929 0.151 RESID 61 (V): N 121.600 121.600 119.329 2.271 RESID 61 (V): HA 3.690 3.690 3.685 0.005 RESID 61 (V): CA 65.900 65.900 66.136 -0.236 RESID 61 (V): CB 32.100 32.100 31.727 0.372 RESID 61 (V): H 7.970 7.970 7.481 0.489 RESID 62 (V): N 119.400 119.400 119.694 -0.294 RESID 62 (V): HA 3.340 3.340 3.593 -0.253 RESID 62 (V): C 177.600 177.600 177.896 -0.296 RESID 62 (V): CA 67.400 67.400 66.839 0.561 RESID 62 (V): CB 31.400 31.400 31.316 0.084 RESID 62 (V): H 7.980 7.980 8.207 -0.227 RESID 63 (S): N 114.900 114.900 115.722 -0.822 RESID 63 (S): HA 4.260 4.260 4.169 0.091 RESID 63 (S): C 177.200 177.200 176.645 0.555 RESID 63 (S): CA 61.700 61.700 61.650 0.050 RESID 63 (S): CB 62.600 62.600 63.162 -0.562 RESID 63 (S): H 7.930 7.930 7.921 0.009 RESID 64 (E): N 123.000 123.000 121.546 1.454 RESID 64 (E): HA 4.250 4.250 4.075 0.175 RESID 64 (E): C 179.000 179.000 179.033 -0.033 RESID 64 (E): CA 59.000 59.000 58.990 0.010 RESID 64 (E): CB 29.400 29.400 29.783 -0.383 RESID 64 (E): H 7.890 7.890 8.082 -0.192 RESID 65 (L): N 120.300 120.300 121.921 -1.621 RESID 65 (L): HA 3.920 3.920 4.093 -0.173 RESID 65 (L): C 178.000 178.000 178.117 -0.117 RESID 65 (L): CA 57.900 57.900 57.821 0.079 RESID 65 (L): CB 42.000 42.000 41.782 0.218 RESID 65 (L): H 8.690 8.690 8.109 0.581 RESID 66 (S): N 113.100 113.100 115.216 -2.116 RESID 66 (S): HA 3.840 3.840 4.143 -0.303 RESID 66 (S): C 178.300 178.300 176.574 1.726 RESID 66 (S): CA 61.600 61.600 61.676 -0.076 RESID 66 (S): CB 62.500 62.500 63.090 -0.590 RESID 66 (S): H 8.740 8.740 8.072 0.668 RESID 67 (L): N 121.000 121.000 121.741 -0.741 RESID 67 (L): HA 4.230 4.230 4.153 0.077 RESID 67 (L): C 179.300 179.300 178.295 1.005 RESID 67 (L): CA 58.400 58.400 57.321 1.079 RESID 67 (L): CB 41.900 41.900 41.787 0.113 RESID 67 (L): H 7.720 7.720 7.775 -0.055 RESID 68 (K): N 119.000 119.000 119.476 -0.476 RESID 68 (K): HA 4.160 4.160 4.060 0.100 RESID 68 (K): C 179.700 179.700 179.246 0.454 RESID 68 (K): CA 58.800 58.800 58.731 0.069 RESID 68 (K): CB 32.800 32.800 32.015 0.785 RESID 68 (K): H 8.330 8.330 7.820 0.510 RESID 69 (L): N 119.400 119.400 119.918 -0.518 RESID 69 (L): HA 4.260 4.260 4.139 0.121 RESID 69 (L): C 180.100 180.100 179.152 0.948 RESID 69 (L): CA 58.400 58.400 57.527 0.873 RESID 69 (L): CB 40.700 40.700 41.514 -0.814 RESID 69 (L): H 9.110 9.110 8.074 1.036 RESID 70 (R): N 121.300 121.300 119.380 1.920 RESID 70 (R): HA 4.100 4.100 3.965 0.135 RESID 70 (R): C 178.800 178.800 178.217 0.583 RESID 70 (R): CA 59.900 59.900 59.383 0.517 RESID 70 (R): CB 30.300 30.300 29.650 0.650 RESID 70 (R): H 7.850 7.850 8.130 -0.280 RESID 71 (K): N 118.500 118.500 118.229 0.271 RESID 71 (K): HA 4.140 4.140 4.175 -0.035 RESID 71 (K): C 178.500 178.500 178.698 -0.198 RESID 71 (K): CA 59.300 59.300 58.583 0.717 RESID 71 (K): CB 33.600 33.600 32.359 1.241 RESID 71 (K): H 8.480 8.480 7.490 0.990 RESID 72 (E): N 113.300 113.300 118.133 -4.833 RESID 72 (E): HA 4.360 4.360 3.951 0.409 RESID 72 (E): C 177.300 177.300 177.253 0.047 RESID 72 (E): CA 57.000 57.000 58.504 -1.504 RESID 72 (E): CB 30.100 30.100 29.938 0.162 RESID 72 (E): H 8.850 8.850 8.044 0.806 RESID 73 (F): N 112.100 112.100 114.588 -2.488 RESID 73 (F): HA 4.900 4.900 4.819 0.081 RESID 73 (F): C 175.700 175.700 175.992 -0.292 RESID 73 (F): CA 57.200 57.200 57.746 -0.546 RESID 73 (F): CB 41.200 41.200 40.669 0.531 RESID 73 (F): H 7.220 7.220 7.679 -0.459 RESID 74 (G): N 109.500 109.500 107.775 1.725 RESID 74 (G): C 174.100 174.100 174.882 -0.782 RESID 74 (G): CA 46.700 46.700 45.465 1.235 RESID 74 (G): H 7.570 7.570 7.961 -0.391 RESID 75 (V): N 121.600 121.600 121.650 -0.050 RESID 75 (V): HA 4.060 4.060 4.073 -0.013 RESID 75 (V): C 174.600 174.600 175.378 -0.778 RESID 75 (V): CA 61.900 61.900 62.347 -0.447 RESID 75 (V): CB 32.700 32.700 29.266 3.434 RESID 75 (V): H 7.630 7.630 7.762 -0.132 RESID 76 (T): N 118.700 118.700 120.239 -1.539 RESID 76 (T): HA 4.590 4.590 4.515 0.075 RESID 76 (T): C 173.200 173.200 175.196 -1.996 RESID 76 (T): CA 59.800 59.800 60.554 -0.754 RESID 76 (T): CB 71.500 71.500 71.500 0.000 RESID 76 (T): H 8.280 8.280 7.894 0.386 RESID 77 (G): N 110.000 110.000 115.723 -5.723 RESID 77 (G): C 176.500 176.500 174.435 2.065 RESID 77 (G): CA 46.600 46.600 45.794 0.806 RESID 77 (G): H 8.450 8.450 8.910 -0.460 RESID 78 (V): N 111.400 111.400 113.550 -2.150 RESID 78 (V): HA 4.810 4.810 4.215 0.595 RESID 78 (V): C 176.300 176.300 175.866 0.434 RESID 78 (V): CA 59.800 59.800 60.676 -0.876 RESID 78 (V): CB 32.100 32.100 32.332 -0.232 RESID 78 (V): H 8.490 8.490 7.599 0.891 RESID 79 (D): N 122.800 122.800 122.572 0.228 RESID 79 (D): HA 4.140 4.140 4.284 -0.144 RESID 79 (D): C 178.100 178.100 177.395 0.705 RESID 79 (D): CA 58.600 58.600 57.289 1.311 RESID 79 (D): CB 39.700 39.700 40.551 -0.851 RESID 79 (D): H 8.330 8.330 8.477 -0.147 RESID 80 (D): N 117.100 117.100 118.719 -1.619 RESID 80 (D): HA 4.410 4.410 4.355 0.055 RESID 80 (D): C 178.200 178.200 178.706 -0.506 RESID 80 (D): CA 56.600 56.600 57.642 -1.042 RESID 80 (D): CB 39.800 39.800 40.361 -0.561 RESID 80 (D): H 8.530 8.530 8.648 -0.118 RESID 81 (E): N 119.300 119.300 119.666 -0.366 RESID 81 (E): HA 4.090 4.090 4.082 0.008 RESID 81 (E): C 180.100 180.100 178.871 1.229 RESID 81 (E): CA 58.900 58.900 58.602 0.298 RESID 81 (E): CB 30.000 30.000 29.424 0.576 RESID 81 (E): H 7.970 7.970 7.738 0.232 RESID 82 (L): N 119.100 119.100 118.222 0.878 RESID 82 (L): HA 3.920 3.920 4.005 -0.085 RESID 82 (L): C 178.200 178.200 179.252 -1.052 RESID 82 (L): CA 57.700 57.700 57.575 0.126 RESID 82 (L): CB 42.200 42.200 41.872 0.328 RESID 82 (L): H 8.200 8.200 7.983 0.217 RESID 83 (D): N 114.600 114.600 118.830 -4.230 RESID 83 (D): HA 4.470 4.470 4.436 0.034 RESID 83 (D): C 176.800 176.800 177.432 -0.632 RESID 83 (D): CA 56.200 56.200 56.254 -0.054 RESID 83 (D): CB 41.600 41.600 41.343 0.257 RESID 83 (D): H 7.450 7.450 7.861 -0.411 RESID 84 (L): N 115.900 115.900 117.941 -2.041 RESID 84 (L): HA 4.440 4.440 4.292 0.148 RESID 84 (L): C 177.800 177.800 176.487 1.313 RESID 84 (L): CA 54.200 54.200 54.267 -0.067 RESID 84 (L): CB 43.100 43.100 42.413 0.687 RESID 84 (L): H 7.140 7.140 7.285 -0.145 RESID 85 (L): N 119.300 119.300 120.119 -0.819 RESID 85 (L): HA 4.150 4.150 4.225 -0.075 RESID 85 (L): C 177.100 177.100 176.448 0.652 RESID 85 (L): CA 55.800 55.800 55.151 0.649 RESID 85 (L): CB 42.800 42.800 41.469 1.331 RESID 85 (L): H 7.130 7.130 7.091 0.039 RESID 86 (E): N 120.000 120.000 119.077 0.923 RESID 86 (E): HA 4.550 4.550 4.633 -0.083 RESID 86 (E): C 179.100 179.100 175.886 3.214 RESID 86 (E): CA 57.800 57.800 55.820 1.980 RESID 86 (E): CB 32.200 32.200 31.501 0.699 RESID 86 (E): H 9.470 9.470 8.605 0.865 RESID 87 (T): N 109.500 109.500 110.719 -1.219 RESID 87 (T): HA 5.300 5.300 5.096 0.204 RESID 87 (T): C 174.600 174.600 174.566 0.034 RESID 87 (T): CA 59.000 59.000 60.226 -1.226 RESID 87 (T): CB 73.400 73.400 72.376 1.024 RESID 87 (T): H 7.730 7.730 7.546 0.184 RESID 88 (V): N 121.700 121.700 123.797 -2.097 RESID 88 (V): HA 3.460 3.460 3.863 -0.403 RESID 88 (V): C 178.200 178.200 177.140 1.060 RESID 88 (V): CA 66.500 66.500 66.641 -0.141 RESID 88 (V): CB 30.900 30.900 31.693 -0.793 RESID 88 (V): H 8.340 8.340 8.355 -0.015 RESID 89 (D): N 120.700 120.700 118.614 2.086 RESID 89 (D): HA 4.360 4.360 4.233 0.127 RESID 89 (D): C 178.300 178.300 178.274 0.026 RESID 89 (D): CA 58.200 58.200 57.858 0.342 RESID 89 (D): CB 42.100 42.100 40.724 1.376 RESID 89 (D): H 8.540 8.540 8.723 -0.183 RESID 90 (E): N 115.900 115.900 118.646 -2.746 RESID 90 (E): HA 3.970 3.970 4.155 -0.185 RESID 90 (E): C 179.900 179.900 179.048 0.852 RESID 90 (E): CA 59.400 59.400 59.228 0.172 RESID 90 (E): CB 30.700 30.700 29.151 1.549 RESID 90 (E): H 7.640 7.640 7.838 -0.198 RESID 91 (L): N 122.300 122.300 121.530 0.770 RESID 91 (L): HA 4.170 4.170 4.048 0.122 RESID 91 (L): C 177.600 177.600 178.450 -0.850 RESID 91 (L): CA 57.700 57.700 57.861 -0.161 RESID 91 (L): CB 40.500 40.500 41.643 -1.143 RESID 91 (L): H 7.670 7.670 7.345 0.325 RESID 92 (F): N 119.500 119.500 117.866 1.634 RESID 92 (F): HA 3.980 3.980 4.087 -0.107 RESID 92 (F): C 178.400 178.400 178.190 0.210 RESID 92 (F): CA 60.800 60.800 61.680 -0.880 RESID 92 (F): CB 37.600 37.600 38.205 -0.605 RESID 92 (F): H 8.320 8.320 7.979 0.341 RESID 93 (Q): N 116.900 116.900 118.033 -1.133 RESID 93 (Q): HA 4.090 4.090 4.089 0.001 RESID 93 (Q): C 178.400 178.400 178.592 -0.192 RESID 93 (Q): CA 59.000 59.000 57.969 1.031 RESID 93 (Q): CB 28.800 28.800 28.041 0.758 RESID 93 (Q): H 8.280 8.280 8.164 0.116 RESID 94 (L): N 122.100 122.100 122.789 -0.689 RESID 94 (L): HA 4.230 4.230 4.194 0.036 RESID 94 (L): C 178.800 178.800 178.888 -0.088 RESID 94 (L): CA 58.600 58.600 57.925 0.675 RESID 94 (L): CB 42.300 42.300 41.804 0.496 RESID 94 (L): H 7.890 7.890 7.991 -0.101 RESID 95 (V): N 118.800 118.800 118.392 0.408 RESID 95 (V): HA 3.430 3.430 3.376 0.054 RESID 95 (V): C 177.600 177.600 177.890 -0.290 RESID 95 (V): CA 67.200 67.200 66.838 0.362 RESID 95 (V): CB 31.100 31.100 31.195 -0.095 RESID 95 (V): H 8.120 8.120 7.772 0.348 RESID 96 (E): N 119.000 119.000 119.950 -0.950 RESID 96 (E): HA 4.000 4.000 3.931 0.069 RESID 96 (E): C 178.900 178.900 178.970 -0.070 RESID 96 (E): CA 59.600 59.600 59.901 -0.302 RESID 96 (E): CB 29.500 29.500 29.505 -0.005 RESID 96 (E): H 8.330 8.330 8.067 0.263 RESID 97 (K): N 117.900 117.900 118.257 -0.357 RESID 97 (K): HA 4.090 4.090 3.988 0.102 RESID 97 (K): C 176.700 176.700 179.310 -2.610 RESID 97 (K): CA 58.900 58.900 59.460 -0.560 RESID 97 (K): CB 32.800 32.800 32.453 0.347 RESID 97 (K): H 7.970 7.970 7.807 0.163 RESID 98 (H): N 116.900 116.900 115.378 1.522 RESID 98 (H): HA 4.450 4.450 4.488 -0.038 RESID 98 (H): C 176.700 176.700 176.959 -0.259 RESID 98 (H): CA 58.800 58.800 59.200 -0.401 RESID 98 (H): CB 31.800 31.800 30.021 1.779 RESID 98 (H): H 7.830 7.830 7.864 -0.034 RESID 99 (R): N 120.500 120.500 119.063 1.437 RESID 99 (R): HA 4.290 4.290 4.301 -0.011 RESID 99 (R): C 176.700 176.700 177.235 -0.535 RESID 99 (R): CA 57.400 57.400 57.490 -0.090 RESID 99 (R): CB 30.100 30.100 30.815 -0.715 RESID 99 (R): H 8.250 8.250 7.807 0.443 RESID 100 (A): N 123.600 123.600 121.343 2.257 RESID 100 (A): HA 4.370 4.370 4.248 0.122 RESID 100 (A): C 178.000 178.000 177.383 0.617 RESID 100 (A): CA 52.900 52.900 52.927 -0.027 RESID 100 (A): CB 19.100 19.100 19.114 -0.014 RESID 100 (A): H 8.140 8.140 7.635 0.505 RESID 101 (A): N 122.800 122.800 119.633 3.167 RESID 101 (A): HA 4.360 4.360 3.940 0.420 RESID 101 (A): C 178.400 178.400 178.563 -0.163 RESID 101 (A): CA 52.800 52.800 52.508 0.292 RESID 101 (A): CB 19.200 19.200 16.685 2.515 RESID 101 (A): H 8.110 8.110 7.878 0.232 RESID 102 (G): N 108.300 108.300 107.046 1.254 RESID 102 (G): C 173.600 173.600 175.316 -1.716 RESID 102 (G): CA 45.400 45.400 46.150 -0.750 RESID 102 (G): H 8.300 8.300 8.906 -0.606 N HA C CA CB H RESID 15 (E): ----- -0.098 ----- 1.159 -0.778 ----- RESID 16 (N): ----- ----- 0.783 ----- ----- ----- RESID 17 (L): ----- -0.299 0.350 1.466 2.111 ----- RESID 18 (Y): ----- 0.061 -0.750 -0.970 -0.523 ----- RESID 19 (F): ----- ----- ----- -0.482 ----- ----- RESID 20 (Q): ----- -0.165 ----- 0.883 -0.792 ----- RESID 23 (M): ----- 0.431 ----- -2.520 ----- ----- RESID 24 (P): ----- 0.037 ----- -1.562 0.183 ----- RESID 27 (M): ----- 0.010 1.765 2.301 -0.322 ----- RESID 28 (E): -2.006 -0.396 0.452 -0.382 -0.290 0.228 RESID 29 (D): -0.603 0.236 0.788 -0.035 1.840 -0.424 RESID 30 (H): 3.600 0.181 0.360 1.507 2.175 0.428 RESID 31 (L): -0.268 -0.072 -0.217 0.187 0.267 0.640 RESID 32 (L): -0.641 0.077 0.164 0.191 0.690 0.444 RESID 33 (T): 1.402 0.604 -0.506 1.814 -0.713 0.483 RESID 34 (V): -1.097 0.037 0.894 -0.680 0.010 0.183 RESID 35 (L): 1.049 -0.044 0.274 0.507 1.289 0.310 RESID 36 (S): 2.554 -0.185 0.598 -0.583 0.611 0.703 RESID 37 (V): 1.330 -0.180 1.949 0.860 -0.122 0.927 RESID 38 (A): -2.304 0.014 -0.343 0.077 -0.805 0.354 RESID 39 (S): -2.800 -0.123 0.446 0.133 1.808 0.087 RESID 40 (G): 3.259 ----- -0.110 0.391 ----- 0.402 RESID 41 (V): 5.721 -0.116 ----- 1.347 1.942 0.256 RESID 42 (P): ----- -0.416 -1.231 1.058 -0.191 ----- RESID 43 (K): 5.406 -0.307 -0.467 0.563 0.730 -0.246 RESID 44 (E): -2.915 -0.115 -0.455 -0.259 -0.152 0.759 RESID 45 (E): 1.128 0.034 -0.710 -0.881 -0.382 0.271 RESID 46 (I): 1.648 -0.033 -0.312 0.957 -0.743 0.248 RESID 47 (S): 2.134 0.363 1.503 -0.094 -0.097 0.690 RESID 48 (R): 1.381 -0.128 0.762 1.010 -0.085 0.639 RESID 49 (D): -3.362 0.060 2.233 0.451 0.559 0.430 RESID 50 (S): 1.311 -0.235 0.240 3.935 -1.288 -0.132 RESID 51 (R): -0.602 0.148 0.785 0.214 -0.094 0.347 RESID 52 (M): -2.891 -0.590 3.521 2.447 -1.001 -0.479 RESID 53 (E): -1.891 0.295 1.249 -0.368 -0.310 1.377 RESID 54 (D): 2.340 0.054 -0.793 0.985 -0.839 -0.797 RESID 55 (L): -0.270 0.096 0.403 -1.087 0.132 -0.736 RESID 56 (A): 2.364 -0.149 1.186 -0.171 -1.300 0.540 RESID 57 (F): -2.326 -0.315 0.052 -0.895 -1.094 -0.029 RESID 58 (D): 1.759 0.042 ----- -0.944 -0.308 -0.818 RESID 59 (S): ----- 0.087 -0.095 -0.743 -0.242 -0.710 RESID 60 (L): 3.490 0.155 1.040 -0.399 -0.718 0.151 RESID 61 (V): 2.271 0.005 ----- -0.236 0.372 0.489 RESID 62 (V): -0.294 -0.253 -0.296 0.561 0.084 -0.227 RESID 63 (S): -0.822 0.091 0.555 0.050 -0.562 0.009 RESID 64 (E): 1.454 0.175 -0.033 0.010 -0.383 -0.192 RESID 65 (L): -1.621 -0.173 -0.117 0.079 0.218 0.581 RESID 66 (S): -2.116 -0.303 1.726 -0.076 -0.590 0.668 RESID 67 (L): -0.741 0.077 1.005 1.079 0.113 -0.055 RESID 68 (K): -0.476 0.100 0.454 0.069 0.785 0.510 RESID 69 (L): -0.518 0.121 0.948 0.873 -0.814 1.036 RESID 70 (R): 1.920 0.135 0.583 0.517 0.650 -0.280 RESID 71 (K): 0.271 -0.035 -0.198 0.717 1.241 0.990 RESID 72 (E): -4.833 0.409 0.047 -1.504 0.162 0.806 RESID 73 (F): -2.488 0.081 -0.292 -0.546 0.531 -0.459 RESID 74 (G): 1.725 ----- -0.782 1.235 ----- -0.391 RESID 75 (V): -0.050 -0.013 -0.778 -0.447 3.434 -0.132 RESID 76 (T): -1.539 0.075 -1.996 -0.754 0.000 0.386 RESID 77 (G): -5.723 ----- 2.065 0.806 ----- -0.460 RESID 78 (V): -2.150 0.595 0.434 -0.876 -0.232 0.891 RESID 79 (D): 0.228 -0.144 0.705 1.311 -0.851 -0.147 RESID 80 (D): -1.619 0.055 -0.506 -1.042 -0.561 -0.118 RESID 81 (E): -0.366 0.008 1.229 0.298 0.576 0.232 RESID 82 (L): 0.878 -0.085 -1.052 0.126 0.328 0.217 RESID 83 (D): -4.230 0.034 -0.632 -0.054 0.257 -0.411 RESID 84 (L): -2.041 0.148 1.313 -0.067 0.687 -0.145 RESID 85 (L): -0.819 -0.075 0.652 0.649 1.331 0.039 RESID 86 (E): 0.923 -0.083 3.214 1.980 0.699 0.865 RESID 87 (T): -1.219 0.204 0.034 -1.226 1.024 0.184 RESID 88 (V): -2.097 -0.403 1.060 -0.141 -0.793 -0.015 RESID 89 (D): 2.086 0.127 0.026 0.342 1.376 -0.183 RESID 90 (E): -2.746 -0.185 0.852 0.172 1.549 -0.198 RESID 91 (L): 0.770 0.122 -0.850 -0.161 -1.143 0.325 RESID 92 (F): 1.634 -0.107 0.210 -0.880 -0.605 0.341 RESID 93 (Q): -1.133 0.001 -0.192 1.031 0.758 0.116 RESID 94 (L): -0.689 0.036 -0.088 0.675 0.496 -0.101 RESID 95 (V): 0.408 0.054 -0.290 0.362 -0.095 0.348 RESID 96 (E): -0.950 0.069 -0.070 -0.302 -0.005 0.263 RESID 97 (K): -0.357 0.102 -2.610 -0.560 0.347 0.163 RESID 98 (H): 1.522 -0.038 -0.259 -0.401 1.779 -0.034 RESID 99 (R): 1.437 -0.011 -0.535 -0.090 -0.715 0.443 RESID 100 (A): 2.257 0.122 0.617 -0.027 -0.014 0.505 RESID 101 (A): 3.167 0.420 -0.163 0.292 2.515 0.232 RESID 102 (G): 1.254 ----- -1.716 -0.750 ----- -0.606 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 73 Average Difference: -0.006 +/- 2.226 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 87 Average Difference: -0.039 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 76 Average Difference: -0.264 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 84 Average Difference: -0.176 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 78 Average Difference: -0.191 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 74 Average Difference: -0.176 +/- 0.465 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.231 0.119 RESID 14 (R): CA 56.300 56.300 56.573 -0.273 RESID 14 (R): CB 30.700 30.700 30.584 0.116 RESID 15 (E): HA 4.240 4.240 4.296 -0.056 RESID 15 (E): CA 57.100 57.100 56.303 0.797 RESID 15 (E): CB 29.900 29.900 30.010 -0.110 RESID 16 (N): C 175.100 175.100 175.406 -0.306 RESID 17 (L): HA 4.240 4.240 3.963 0.277 RESID 17 (L): C 177.000 177.000 175.053 1.947 RESID 17 (L): CA 55.500 55.500 56.376 -0.876 RESID 17 (L): CB 42.200 42.200 41.173 1.027 RESID 18 (Y): HA 4.550 4.550 4.541 0.009 RESID 18 (Y): C 175.600 175.600 175.233 0.367 RESID 18 (Y): CA 57.800 57.800 58.832 -1.032 RESID 18 (Y): CB 38.600 38.600 40.207 -1.607 RESID 19 (F): CA 57.800 57.800 58.279 -0.479 RESID 20 (Q): HA 4.260 4.260 4.136 0.124 RESID 20 (Q): CA 56.000 56.000 55.623 0.377 RESID 20 (Q): CB 29.200 29.200 29.853 -0.653 RESID 23 (M): HA 4.740 4.740 4.709 0.031 RESID 23 (M): CA 53.200 53.200 53.333 -0.133 RESID 24 (P): HA 4.440 4.440 4.574 -0.134 RESID 24 (P): CA 63.300 63.300 62.776 0.524 RESID 24 (P): CB 32.200 32.200 31.128 1.072 RESID 27 (M): HA 4.350 4.350 4.412 -0.062 RESID 27 (M): C 177.700 177.700 177.901 -0.201 RESID 27 (M): CA 58.900 58.900 58.590 0.310 RESID 27 (M): CB 32.800 32.800 32.715 0.085 RESID 28 (E): N 119.500 119.500 121.010 -1.510 RESID 28 (E): HA 3.810 3.810 4.284 -0.474 RESID 28 (E): C 178.000 178.000 178.611 -0.611 RESID 28 (E): CA 60.200 60.200 60.107 0.093 RESID 28 (E): CB 29.400 29.400 29.117 0.283 RESID 28 (E): H 8.360 8.360 8.636 -0.276 RESID 29 (D): N 117.800 117.800 117.848 -0.048 RESID 29 (D): HA 4.480 4.480 4.518 -0.038 RESID 29 (D): C 179.100 179.100 178.654 0.446 RESID 29 (D): CA 57.900 57.900 56.853 1.047 RESID 29 (D): CB 42.200 42.200 40.880 1.320 RESID 29 (D): H 8.260 8.260 8.212 0.048 RESID 30 (H): N 120.400 120.400 119.777 0.623 RESID 30 (H): HA 4.620 4.620 4.404 0.216 RESID 30 (H): C 178.200 178.200 177.607 0.593 RESID 30 (H): CA 58.600 58.600 59.458 -0.858 RESID 30 (H): CB 31.600 31.600 30.347 1.253 RESID 30 (H): H 8.360 8.360 7.769 0.591 RESID 31 (L): N 120.500 120.500 120.518 -0.018 RESID 31 (L): HA 4.050 4.050 4.386 -0.336 RESID 31 (L): C 178.700 178.700 178.368 0.332 RESID 31 (L): CA 58.100 58.100 57.536 0.564 RESID 31 (L): CB 41.300 41.300 41.980 -0.680 RESID 31 (L): H 8.770 8.770 8.335 0.435 RESID 32 (L): N 118.700 118.700 120.059 -1.359 RESID 32 (L): HA 4.080 4.080 4.158 -0.078 RESID 32 (L): C 179.300 179.300 178.789 0.511 RESID 32 (L): CA 58.600 58.600 58.296 0.304 RESID 32 (L): CB 41.800 41.800 41.836 -0.036 RESID 32 (L): H 8.640 8.640 8.248 0.392 RESID 33 (T): N 117.500 117.500 115.746 1.754 RESID 33 (T): HA 4.690 4.690 4.077 0.614 RESID 33 (T): C 176.000 176.000 176.491 -0.491 RESID 33 (T): CA 68.500 68.500 66.543 1.957 RESID 33 (T): CB 68.000 68.000 68.517 -0.517 RESID 33 (T): H 8.310 8.310 7.910 0.400 RESID 34 (V): N 121.300 121.300 122.454 -1.154 RESID 34 (V): HA 3.710 3.710 3.734 -0.024 RESID 34 (V): C 178.600 178.600 177.661 0.939 RESID 34 (V): CA 66.500 66.500 67.177 -0.677 RESID 34 (V): CB 31.500 31.500 31.559 -0.059 RESID 34 (V): H 8.300 8.300 7.770 0.530 RESID 35 (L): N 119.200 119.200 118.469 0.731 RESID 35 (L): HA 4.040 4.040 4.055 -0.015 RESID 35 (L): C 179.700 179.700 179.473 0.227 RESID 35 (L): CA 57.900 57.900 57.591 0.309 RESID 35 (L): CB 42.600 42.600 41.117 1.484 RESID 35 (L): H 8.510 8.510 8.149 0.361 RESID 36 (S): N 118.100 118.100 116.173 1.927 RESID 36 (S): HA 4.450 4.450 4.456 -0.006 RESID 36 (S): C 177.400 177.400 176.790 0.610 RESID 36 (S): CA 60.600 60.600 61.422 -0.822 RESID 36 (S): CB 63.600 63.600 62.885 0.716 RESID 36 (S): H 8.590 8.590 7.869 0.721 RESID 37 (V): N 121.100 121.100 120.595 0.505 RESID 37 (V): HA 3.740 3.740 3.740 -0.000 RESID 37 (V): C 179.000 179.000 177.988 1.012 RESID 37 (V): CA 65.900 65.900 65.788 0.112 RESID 37 (V): CB 31.800 31.800 31.757 0.043 RESID 37 (V): H 8.650 8.650 7.784 0.866 RESID 38 (A): N 119.400 119.400 122.487 -3.087 RESID 38 (A): HA 4.240 4.240 4.132 0.108 RESID 38 (A): C 178.100 178.100 178.501 -0.401 RESID 38 (A): CA 54.600 54.600 54.572 0.028 RESID 38 (A): CB 18.500 18.500 18.954 -0.454 RESID 38 (A): H 8.220 8.220 7.913 0.307 RESID 39 (S): N 108.300 108.300 112.970 -4.670 RESID 39 (S): HA 4.450 4.450 4.393 0.057 RESID 39 (S): C 175.900 175.900 175.695 0.205 RESID 39 (S): CA 59.700 59.700 60.140 -0.440 RESID 39 (S): CB 66.600 66.600 63.995 2.605 RESID 39 (S): H 8.070 8.070 7.802 0.268 RESID 40 (G): N 112.800 112.800 108.637 4.163 RESID 40 (G): C 173.900 173.900 174.103 -0.203 RESID 40 (G): CA 45.900 45.900 45.467 0.433 RESID 40 (G): H 8.290 8.290 7.742 0.548 RESID 41 (V): N 125.300 125.300 116.311 8.989 RESID 41 (V): HA 4.360 4.360 4.742 -0.382 RESID 41 (V): CA 60.100 60.100 58.364 1.736 RESID 41 (V): CB 33.600 33.600 32.803 0.797 RESID 41 (V): H 8.060 8.060 7.487 0.573 RESID 42 (P): HA 4.260 4.260 4.563 -0.303 RESID 42 (P): C 177.200 177.200 178.155 -0.955 RESID 42 (P): CA 63.300 63.300 62.576 0.724 RESID 42 (P): CB 32.700 32.700 32.662 0.038 RESID 43 (K): N 125.300 125.300 120.305 4.995 RESID 43 (K): HA 3.740 3.740 4.067 -0.327 RESID 43 (K): C 178.200 178.200 178.292 -0.092 RESID 43 (K): CA 60.500 60.500 59.426 1.074 RESID 43 (K): CB 32.900 32.900 32.072 0.828 RESID 43 (K): H 8.530 8.530 8.701 -0.171 RESID 44 (E): N 114.600 114.600 117.717 -3.117 RESID 44 (E): HA 4.220 4.220 4.195 0.025 RESID 44 (E): C 177.300 177.300 177.192 0.108 RESID 44 (E): CA 58.600 58.600 58.286 0.313 RESID 44 (E): CB 28.600 28.600 28.924 -0.324 RESID 44 (E): H 9.250 9.250 8.454 0.796 RESID 45 (E): N 117.600 117.600 117.898 -0.298 RESID 45 (E): HA 4.370 4.370 4.267 0.103 RESID 45 (E): C 175.700 175.700 176.581 -0.881 RESID 45 (E): CA 55.900 55.900 56.959 -1.059 RESID 45 (E): CB 29.800 29.800 30.315 -0.515 RESID 45 (E): H 8.030 8.030 7.799 0.231 RESID 46 (I): N 121.600 121.600 121.285 0.315 RESID 46 (I): HA 4.160 4.160 4.173 -0.013 RESID 46 (I): C 174.100 174.100 175.842 -1.742 RESID 46 (I): CA 61.700 61.700 61.191 0.508 RESID 46 (I): CB 39.100 39.100 36.850 2.250 RESID 46 (I): H 7.690 7.690 7.089 0.601 RESID 47 (S): N 121.200 121.200 120.871 0.329 RESID 47 (S): HA 4.880 4.880 4.430 0.450 RESID 47 (S): C 175.500 175.500 175.634 -0.134 RESID 47 (S): CA 56.200 56.200 58.489 -2.289 RESID 47 (S): CB 66.600 66.600 63.290 3.310 RESID 47 (S): H 8.830 8.830 8.430 0.400 RESID 48 (R): N 120.500 120.500 116.497 4.003 RESID 48 (R): HA 3.750 3.750 4.048 -0.298 RESID 48 (R): C 175.700 175.700 175.521 0.179 RESID 48 (R): CA 59.200 59.200 59.171 0.029 RESID 48 (R): CB 29.800 29.800 28.347 1.453 RESID 48 (R): H 8.980 8.980 8.386 0.594 RESID 49 (D): N 113.700 113.700 120.262 -6.562 RESID 49 (D): HA 4.740 4.740 4.575 0.165 RESID 49 (D): C 176.900 176.900 176.865 0.035 RESID 49 (D): CA 53.800 53.800 54.966 -1.166 RESID 49 (D): CB 41.200 41.200 40.987 0.213 RESID 49 (D): H 7.900 7.900 7.920 -0.020 RESID 50 (S): N 118.800 118.800 115.955 2.845 RESID 50 (S): HA 4.270 4.270 4.335 -0.065 RESID 50 (S): C 173.000 173.000 174.356 -1.356 RESID 50 (S): CA 61.400 61.400 58.779 2.621 RESID 50 (S): CB 63.100 63.100 63.754 -0.654 RESID 50 (S): H 7.900 7.900 7.723 0.177 RESID 51 (R): N 123.000 123.000 127.810 -4.810 RESID 51 (R): HA 4.750 4.750 4.419 0.331 RESID 51 (R): C 178.000 178.000 175.603 2.397 RESID 51 (R): CA 55.300 55.300 55.562 -0.262 RESID 51 (R): CB 30.200 30.200 29.727 0.473 RESID 51 (R): H 9.090 9.090 8.890 0.200 RESID 52 (M): N 122.900 122.900 113.773 9.127 RESID 52 (M): HA 3.950 3.950 4.167 -0.217 RESID 52 (M): C 179.600 179.600 176.581 3.019 RESID 52 (M): CA 57.700 57.700 56.154 1.546 RESID 52 (M): CB 30.000 30.000 29.632 0.368 RESID 52 (M): H 8.100 8.100 7.728 0.372 RESID 53 (E): N 118.000 118.000 120.789 -2.789 RESID 53 (E): HA 4.300 4.300 4.065 0.235 RESID 53 (E): C 177.800 177.800 177.035 0.765 RESID 53 (E): CA 58.400 58.400 59.006 -0.606 RESID 53 (E): CB 29.100 29.100 29.815 -0.715 RESID 53 (E): H 9.220 9.220 8.551 0.669 RESID 54 (D): N 118.800 118.800 115.438 3.362 RESID 54 (D): HA 4.740 4.740 4.788 -0.048 RESID 54 (D): C 176.500 176.500 174.691 1.809 RESID 54 (D): CA 55.900 55.900 54.217 1.683 RESID 54 (D): CB 40.600 40.600 42.304 -1.704 RESID 54 (D): H 7.340 7.340 8.601 -1.261 RESID 55 (L): N 120.100 120.100 119.824 0.276 RESID 55 (L): HA 4.450 4.450 4.542 -0.092 RESID 55 (L): C 176.900 176.900 176.961 -0.061 RESID 55 (L): CA 54.800 54.800 54.198 0.602 RESID 55 (L): CB 42.400 42.400 42.491 -0.091 RESID 55 (L): H 7.540 7.540 7.509 0.031 RESID 56 (A): N 118.800 118.800 126.361 -7.561 RESID 56 (A): HA 4.200 4.200 3.872 0.328 RESID 56 (A): C 176.600 176.600 176.909 -0.309 RESID 56 (A): CA 51.800 51.800 54.471 -2.671 RESID 56 (A): CB 16.800 16.800 17.212 -0.412 RESID 56 (A): H 7.900 7.900 8.537 -0.637 RESID 57 (F): N 118.200 118.200 118.663 -0.463 RESID 57 (F): HA 4.290 4.290 4.416 -0.126 RESID 57 (F): C 175.300 175.300 175.491 -0.191 RESID 57 (F): CA 59.000 59.000 58.825 0.175 RESID 57 (F): CB 39.500 39.500 39.550 -0.050 RESID 57 (F): H 7.490 7.490 7.715 -0.225 RESID 58 (D): N 121.100 121.100 119.660 1.440 RESID 58 (D): HA 4.700 4.700 4.439 0.261 RESID 58 (D): CA 53.100 53.100 54.431 -1.331 RESID 58 (D): CB 42.200 42.200 41.983 0.218 RESID 58 (D): H 7.430 7.430 7.728 -0.298 RESID 59 (S): HA 4.190 4.190 3.979 0.211 RESID 59 (S): C 176.300 176.300 175.838 0.462 RESID 59 (S): CA 61.300 61.300 61.404 -0.104 RESID 59 (S): CB 63.000 63.000 63.164 -0.164 RESID 59 (S): H 7.940 7.940 8.627 -0.687 RESID 60 (L): N 124.400 124.400 122.186 2.214 RESID 60 (L): HA 4.280 4.280 4.128 0.152 RESID 60 (L): C 179.500 179.500 177.865 1.635 RESID 60 (L): CA 57.600 57.600 57.647 -0.047 RESID 60 (L): CB 41.100 41.100 42.009 -0.909 RESID 60 (L): H 8.080 8.080 7.585 0.495 RESID 61 (V): N 121.600 121.600 118.041 3.559 RESID 61 (V): HA 3.690 3.690 3.863 -0.173 RESID 61 (V): CA 65.900 65.900 65.769 0.131 RESID 61 (V): CB 32.100 32.100 31.581 0.519 RESID 61 (V): H 7.970 7.970 7.424 0.546 RESID 62 (V): N 119.400 119.400 121.261 -1.861 RESID 62 (V): HA 3.340 3.340 3.779 -0.439 RESID 62 (V): C 177.600 177.600 178.157 -0.557 RESID 62 (V): CA 67.400 67.400 66.273 1.127 RESID 62 (V): CB 31.400 31.400 31.381 0.019 RESID 62 (V): H 7.980 7.980 8.309 -0.329 RESID 63 (S): N 114.900 114.900 116.390 -1.490 RESID 63 (S): HA 4.260 4.260 4.306 -0.046 RESID 63 (S): C 177.200 177.200 176.947 0.253 RESID 63 (S): CA 61.700 61.700 61.720 -0.020 RESID 63 (S): CB 62.600 62.600 62.949 -0.349 RESID 63 (S): H 7.930 7.930 7.710 0.220 RESID 64 (E): N 123.000 123.000 122.023 0.977 RESID 64 (E): HA 4.250 4.250 4.148 0.102 RESID 64 (E): C 179.000 179.000 178.816 0.184 RESID 64 (E): CA 59.000 59.000 58.896 0.104 RESID 64 (E): CB 29.400 29.400 29.582 -0.182 RESID 64 (E): H 7.890 7.890 7.690 0.200 RESID 65 (L): N 120.300 120.300 120.702 -0.402 RESID 65 (L): HA 3.920 3.920 4.157 -0.237 RESID 65 (L): C 178.000 178.000 178.796 -0.796 RESID 65 (L): CA 57.900 57.900 57.737 0.163 RESID 65 (L): CB 42.000 42.000 41.434 0.566 RESID 65 (L): H 8.690 8.690 7.967 0.723 RESID 66 (S): N 113.100 113.100 115.240 -2.140 RESID 66 (S): HA 3.840 3.840 4.165 -0.325 RESID 66 (S): C 178.300 178.300 176.803 1.497 RESID 66 (S): CA 61.600 61.600 61.338 0.262 RESID 66 (S): CB 62.500 62.500 62.990 -0.490 RESID 66 (S): H 8.740 8.740 8.180 0.560 RESID 67 (L): N 121.000 121.000 123.066 -2.066 RESID 67 (L): HA 4.230 4.230 4.022 0.208 RESID 67 (L): C 179.300 179.300 178.125 1.175 RESID 67 (L): CA 58.400 58.400 57.792 0.608 RESID 67 (L): CB 41.900 41.900 41.806 0.094 RESID 67 (L): H 7.720 7.720 7.581 0.139 RESID 68 (K): N 119.000 119.000 118.533 0.467 RESID 68 (K): HA 4.160 4.160 4.031 0.129 RESID 68 (K): C 179.700 179.700 179.357 0.343 RESID 68 (K): CA 58.800 58.800 58.692 0.108 RESID 68 (K): CB 32.800 32.800 32.158 0.642 RESID 68 (K): H 8.330 8.330 7.763 0.567 RESID 69 (L): N 119.400 119.400 119.332 0.068 RESID 69 (L): HA 4.260 4.260 4.162 0.098 RESID 69 (L): C 180.100 180.100 179.141 0.959 RESID 69 (L): CA 58.400 58.400 57.750 0.650 RESID 69 (L): CB 40.700 40.700 41.531 -0.831 RESID 69 (L): H 9.110 9.110 8.309 0.801 RESID 70 (R): N 121.300 121.300 117.933 3.367 RESID 70 (R): HA 4.100 4.100 3.939 0.161 RESID 70 (R): C 178.800 178.800 178.591 0.209 RESID 70 (R): CA 59.900 59.900 59.532 0.368 RESID 70 (R): CB 30.300 30.300 30.138 0.162 RESID 70 (R): H 7.850 7.850 7.736 0.114 RESID 71 (K): N 118.500 118.500 117.641 0.859 RESID 71 (K): HA 4.140 4.140 4.282 -0.142 RESID 71 (K): C 178.500 178.500 178.590 -0.090 RESID 71 (K): CA 59.300 59.300 57.904 1.396 RESID 71 (K): CB 33.600 33.600 32.238 1.362 RESID 71 (K): H 8.480 8.480 7.578 0.902 RESID 72 (E): N 113.300 113.300 118.883 -5.583 RESID 72 (E): HA 4.360 4.360 3.926 0.434 RESID 72 (E): C 177.300 177.300 177.353 -0.053 RESID 72 (E): CA 57.000 57.000 58.885 -1.885 RESID 72 (E): CB 30.100 30.100 29.600 0.500 RESID 72 (E): H 8.850 8.850 8.056 0.794 RESID 73 (F): N 112.100 112.100 114.370 -2.270 RESID 73 (F): HA 4.900 4.900 4.712 0.188 RESID 73 (F): C 175.700 175.700 175.925 -0.225 RESID 73 (F): CA 57.200 57.200 57.585 -0.385 RESID 73 (F): CB 41.200 41.200 40.450 0.750 RESID 73 (F): H 7.220 7.220 7.537 -0.317 RESID 74 (G): N 109.500 109.500 107.150 2.350 RESID 74 (G): C 174.100 174.100 174.588 -0.488 RESID 74 (G): CA 46.700 46.700 45.224 1.476 RESID 74 (G): H 7.570 7.570 7.996 -0.426 RESID 75 (V): N 121.600 121.600 122.960 -1.360 RESID 75 (V): HA 4.060 4.060 3.982 0.078 RESID 75 (V): C 174.600 174.600 175.720 -1.120 RESID 75 (V): CA 61.900 61.900 62.855 -0.955 RESID 75 (V): CB 32.700 32.700 29.404 3.296 RESID 75 (V): H 7.630 7.630 7.775 -0.145 RESID 76 (T): N 118.700 118.700 121.219 -2.519 RESID 76 (T): HA 4.590 4.590 4.530 0.060 RESID 76 (T): C 173.200 173.200 175.012 -1.812 RESID 76 (T): CA 59.800 59.800 60.007 -0.207 RESID 76 (T): CB 71.500 71.500 71.129 0.371 RESID 76 (T): H 8.280 8.280 7.717 0.563 RESID 77 (G): N 110.000 110.000 112.259 -2.259 RESID 77 (G): C 176.500 176.500 175.368 1.132 RESID 77 (G): CA 46.600 46.600 46.096 0.504 RESID 77 (G): H 8.450 8.450 8.741 -0.291 RESID 78 (V): N 111.400 111.400 112.831 -1.431 RESID 78 (V): HA 4.810 4.810 4.339 0.471 RESID 78 (V): C 176.300 176.300 176.168 0.132 RESID 78 (V): CA 59.800 59.800 60.911 -1.111 RESID 78 (V): CB 32.100 32.100 31.778 0.322 RESID 78 (V): H 8.490 8.490 7.567 0.923 RESID 79 (D): N 122.800 122.800 120.999 1.801 RESID 79 (D): HA 4.140 4.140 4.198 -0.058 RESID 79 (D): C 178.100 178.100 177.275 0.825 RESID 79 (D): CA 58.600 58.600 56.742 1.858 RESID 79 (D): CB 39.700 39.700 40.243 -0.543 RESID 79 (D): H 8.330 8.330 8.393 -0.063 RESID 80 (D): N 117.100 117.100 120.459 -3.359 RESID 80 (D): HA 4.410 4.410 4.294 0.116 RESID 80 (D): C 178.200 178.200 177.750 0.450 RESID 80 (D): CA 56.600 56.600 57.380 -0.780 RESID 80 (D): CB 39.800 39.800 41.041 -1.241 RESID 80 (D): H 8.530 8.530 8.496 0.034 RESID 81 (E): N 119.300 119.300 117.594 1.706 RESID 81 (E): HA 4.090 4.090 4.149 -0.059 RESID 81 (E): C 180.100 180.100 177.978 2.122 RESID 81 (E): CA 58.900 58.900 58.241 0.659 RESID 81 (E): CB 30.000 30.000 29.329 0.671 RESID 81 (E): H 7.970 7.970 8.355 -0.385 RESID 82 (L): N 119.100 119.100 119.870 -0.770 RESID 82 (L): HA 3.920 3.920 4.038 -0.118 RESID 82 (L): C 178.200 178.200 179.037 -0.837 RESID 82 (L): CA 57.700 57.700 57.486 0.214 RESID 82 (L): CB 42.200 42.200 41.951 0.249 RESID 82 (L): H 8.200 8.200 8.106 0.094 RESID 83 (D): N 114.600 114.600 118.976 -4.376 RESID 83 (D): HA 4.470 4.470 4.451 0.019 RESID 83 (D): C 176.800 176.800 177.758 -0.958 RESID 83 (D): CA 56.200 56.200 56.674 -0.474 RESID 83 (D): CB 41.600 41.600 41.266 0.334 RESID 83 (D): H 7.450 7.450 7.793 -0.343 RESID 84 (L): N 115.900 115.900 118.447 -2.547 RESID 84 (L): HA 4.440 4.440 4.265 0.175 RESID 84 (L): C 177.800 177.800 176.982 0.818 RESID 84 (L): CA 54.200 54.200 54.908 -0.708 RESID 84 (L): CB 43.100 43.100 42.087 1.014 RESID 84 (L): H 7.140 7.140 7.400 -0.260 RESID 85 (L): N 119.300 119.300 118.939 0.361 RESID 85 (L): HA 4.150 4.150 4.228 -0.078 RESID 85 (L): C 177.100 177.100 176.589 0.511 RESID 85 (L): CA 55.800 55.800 55.316 0.484 RESID 85 (L): CB 42.800 42.800 42.545 0.255 RESID 85 (L): H 7.130 7.130 7.154 -0.024 RESID 86 (E): N 120.000 120.000 118.654 1.346 RESID 86 (E): HA 4.550 4.550 4.047 0.503 RESID 86 (E): C 179.100 179.100 175.095 4.005 RESID 86 (E): CA 57.800 57.800 55.818 1.982 RESID 86 (E): CB 32.200 32.200 30.702 1.498 RESID 86 (E): H 9.470 9.470 8.420 1.050 RESID 87 (T): N 109.500 109.500 110.947 -1.447 RESID 87 (T): HA 5.300 5.300 4.755 0.545 RESID 87 (T): C 174.600 174.600 173.623 0.977 RESID 87 (T): CA 59.000 59.000 60.844 -1.844 RESID 87 (T): CB 73.400 73.400 72.446 0.954 RESID 87 (T): H 7.730 7.730 7.263 0.467 RESID 88 (V): N 121.700 121.700 122.897 -1.197 RESID 88 (V): HA 3.460 3.460 3.863 -0.403 RESID 88 (V): C 178.200 178.200 177.165 1.035 RESID 88 (V): CA 66.500 66.500 65.960 0.540 RESID 88 (V): CB 30.900 30.900 31.881 -0.981 RESID 88 (V): H 8.340 8.340 8.609 -0.269 RESID 89 (D): N 120.700 120.700 121.237 -0.537 RESID 89 (D): HA 4.360 4.360 4.525 -0.165 RESID 89 (D): C 178.300 178.300 178.253 0.047 RESID 89 (D): CA 58.200 58.200 57.966 0.234 RESID 89 (D): CB 42.100 42.100 40.605 1.495 RESID 89 (D): H 8.540 8.540 7.970 0.570 RESID 90 (E): N 115.900 115.900 118.994 -3.094 RESID 90 (E): HA 3.970 3.970 4.154 -0.184 RESID 90 (E): C 179.900 179.900 178.668 1.232 RESID 90 (E): CA 59.400 59.400 59.202 0.198 RESID 90 (E): CB 30.700 30.700 29.146 1.554 RESID 90 (E): H 7.640 7.640 8.535 -0.895 RESID 91 (L): N 122.300 122.300 121.773 0.527 RESID 91 (L): HA 4.170 4.170 4.005 0.165 RESID 91 (L): C 177.600 177.600 178.132 -0.532 RESID 91 (L): CA 57.700 57.700 57.728 -0.028 RESID 91 (L): CB 40.500 40.500 41.433 -0.933 RESID 91 (L): H 7.670 7.670 7.425 0.245 RESID 92 (F): N 119.500 119.500 118.479 1.021 RESID 92 (F): HA 3.980 3.980 3.953 0.027 RESID 92 (F): C 178.400 178.400 177.912 0.488 RESID 92 (F): CA 60.800 60.800 62.746 -1.946 RESID 92 (F): CB 37.600 37.600 38.380 -0.780 RESID 92 (F): H 8.320 8.320 8.006 0.314 RESID 93 (Q): N 116.900 116.900 118.504 -1.604 RESID 93 (Q): HA 4.090 4.090 4.029 0.061 RESID 93 (Q): C 178.400 178.400 178.741 -0.341 RESID 93 (Q): CA 59.000 59.000 58.454 0.546 RESID 93 (Q): CB 28.800 28.800 28.631 0.169 RESID 93 (Q): H 8.280 8.280 8.074 0.206 RESID 94 (L): N 122.100 122.100 122.332 -0.232 RESID 94 (L): HA 4.230 4.230 4.059 0.171 RESID 94 (L): C 178.800 178.800 178.547 0.253 RESID 94 (L): CA 58.600 58.600 58.074 0.526 RESID 94 (L): CB 42.300 42.300 42.006 0.294 RESID 94 (L): H 7.890 7.890 7.865 0.025 RESID 95 (V): N 118.800 118.800 118.406 0.394 RESID 95 (V): HA 3.430 3.430 3.440 -0.010 RESID 95 (V): C 177.600 177.600 178.297 -0.697 RESID 95 (V): CA 67.200 67.200 66.521 0.679 RESID 95 (V): CB 31.100 31.100 31.500 -0.400 RESID 95 (V): H 8.120 8.120 7.754 0.366 RESID 96 (E): N 119.000 119.000 118.920 0.080 RESID 96 (E): HA 4.000 4.000 3.990 0.010 RESID 96 (E): C 178.900 178.900 178.849 0.051 RESID 96 (E): CA 59.600 59.600 59.403 0.197 RESID 96 (E): CB 29.500 29.500 29.394 0.106 RESID 96 (E): H 8.330 8.330 8.320 0.010 RESID 97 (K): N 117.900 117.900 119.992 -2.092 RESID 97 (K): HA 4.090 4.090 4.041 0.049 RESID 97 (K): C 176.700 176.700 178.854 -2.154 RESID 97 (K): CA 58.900 58.900 58.849 0.051 RESID 97 (K): CB 32.800 32.800 32.337 0.462 RESID 97 (K): H 7.970 7.970 7.883 0.087 RESID 98 (H): N 116.900 116.900 116.160 0.740 RESID 98 (H): HA 4.450 4.450 4.402 0.048 RESID 98 (H): C 176.700 176.700 177.712 -1.012 RESID 98 (H): CA 58.800 58.800 58.819 -0.019 RESID 98 (H): CB 31.800 31.800 30.246 1.554 RESID 98 (H): H 7.830 7.830 7.966 -0.136 RESID 99 (R): N 120.500 120.500 119.500 1.000 RESID 99 (R): HA 4.290 4.290 4.237 0.053 RESID 99 (R): C 176.700 176.700 177.378 -0.678 RESID 99 (R): CA 57.400 57.400 57.773 -0.373 RESID 99 (R): CB 30.100 30.100 30.360 -0.260 RESID 99 (R): H 8.250 8.250 7.938 0.312 RESID 100 (A): N 123.600 123.600 119.522 4.078 RESID 100 (A): HA 4.370 4.370 4.349 0.021 RESID 100 (A): C 178.000 178.000 176.750 1.250 RESID 100 (A): CA 52.900 52.900 52.516 0.385 RESID 100 (A): CB 19.100 19.100 19.445 -0.345 RESID 100 (A): H 8.140 8.140 7.911 0.229 RESID 101 (A): N 122.800 122.800 118.849 3.951 RESID 101 (A): HA 4.360 4.360 3.935 0.425 RESID 101 (A): C 178.400 178.400 177.876 0.524 RESID 101 (A): CA 52.800 52.800 52.580 0.220 RESID 101 (A): CB 19.200 19.200 17.399 1.801 RESID 101 (A): H 8.110 8.110 7.646 0.464 RESID 102 (G): N 108.300 108.300 106.921 1.379 RESID 102 (G): C 173.600 173.600 174.568 -0.968 RESID 102 (G): CA 45.400 45.400 45.594 -0.194 RESID 102 (G): H 8.300 8.300 8.043 0.257 N HA C CA CB H RESID 15 (E): ----- -0.056 ----- 0.797 -0.110 ----- RESID 16 (N): ----- ----- -0.306 ----- ----- ----- RESID 17 (L): ----- 0.277 1.947 -0.876 1.027 ----- RESID 18 (Y): ----- 0.009 0.367 -1.032 -1.607 ----- RESID 19 (F): ----- ----- ----- -0.479 ----- ----- RESID 20 (Q): ----- 0.124 ----- 0.377 -0.653 ----- RESID 23 (M): ----- 0.031 ----- -0.133 ----- ----- RESID 24 (P): ----- -0.134 ----- 0.524 1.072 ----- RESID 27 (M): ----- -0.062 -0.201 0.310 0.085 ----- RESID 28 (E): -1.510 -0.474 -0.611 0.093 0.283 -0.276 RESID 29 (D): -0.048 -0.038 0.446 1.047 1.320 0.048 RESID 30 (H): 0.623 0.216 0.593 -0.858 1.253 0.591 RESID 31 (L): -0.018 -0.336 0.332 0.564 -0.680 0.435 RESID 32 (L): -1.359 -0.078 0.511 0.304 -0.036 0.392 RESID 33 (T): 1.754 0.614 -0.491 1.957 -0.517 0.400 RESID 34 (V): -1.154 -0.024 0.939 -0.677 -0.059 0.530 RESID 35 (L): 0.731 -0.015 0.227 0.309 1.484 0.361 RESID 36 (S): 1.927 -0.006 0.610 -0.822 0.716 0.721 RESID 37 (V): 0.505 -0.000 1.012 0.112 0.043 0.866 RESID 38 (A): -3.087 0.108 -0.401 0.028 -0.454 0.307 RESID 39 (S): -4.670 0.057 0.205 -0.440 2.605 0.268 RESID 40 (G): 4.163 ----- -0.203 0.433 ----- 0.548 RESID 41 (V): 8.989 -0.382 ----- 1.736 0.797 0.573 RESID 42 (P): ----- -0.303 -0.955 0.724 0.038 ----- RESID 43 (K): 4.995 -0.327 -0.092 1.074 0.828 -0.171 RESID 44 (E): -3.117 0.025 0.108 0.313 -0.324 0.796 RESID 45 (E): -0.298 0.103 -0.881 -1.059 -0.515 0.231 RESID 46 (I): 0.315 -0.013 -1.742 0.508 2.250 0.601 RESID 47 (S): 0.329 0.450 -0.134 -2.289 3.310 0.400 RESID 48 (R): 4.003 -0.298 0.179 0.029 1.453 0.594 RESID 49 (D): -6.562 0.165 0.035 -1.166 0.213 -0.020 RESID 50 (S): 2.845 -0.065 -1.356 2.621 -0.654 0.177 RESID 51 (R): -4.810 0.331 2.397 -0.262 0.473 0.200 RESID 52 (M): 9.127 -0.217 3.019 1.546 0.368 0.372 RESID 53 (E): -2.789 0.235 0.765 -0.606 -0.715 0.669 RESID 54 (D): 3.362 -0.048 1.809 1.683 -1.704 -1.261 RESID 55 (L): 0.276 -0.092 -0.061 0.602 -0.091 0.031 RESID 56 (A): -7.561 0.328 -0.309 -2.671 -0.412 -0.637 RESID 57 (F): -0.463 -0.126 -0.191 0.175 -0.050 -0.225 RESID 58 (D): 1.440 0.261 ----- -1.331 0.218 -0.298 RESID 59 (S): ----- 0.211 0.462 -0.104 -0.164 -0.687 RESID 60 (L): 2.214 0.152 1.635 -0.047 -0.909 0.495 RESID 61 (V): 3.559 -0.173 ----- 0.131 0.519 0.546 RESID 62 (V): -1.861 -0.439 -0.557 1.127 0.019 -0.329 RESID 63 (S): -1.490 -0.046 0.253 -0.020 -0.349 0.220 RESID 64 (E): 0.977 0.102 0.184 0.104 -0.182 0.200 RESID 65 (L): -0.402 -0.237 -0.796 0.163 0.566 0.723 RESID 66 (S): -2.140 -0.325 1.497 0.262 -0.490 0.560 RESID 67 (L): -2.066 0.208 1.175 0.608 0.094 0.139 RESID 68 (K): 0.467 0.129 0.343 0.108 0.642 0.567 RESID 69 (L): 0.068 0.098 0.959 0.650 -0.831 0.801 RESID 70 (R): 3.367 0.161 0.209 0.368 0.162 0.114 RESID 71 (K): 0.859 -0.142 -0.090 1.396 1.362 0.902 RESID 72 (E): -5.583 0.434 -0.053 -1.885 0.500 0.794 RESID 73 (F): -2.270 0.188 -0.225 -0.385 0.750 -0.317 RESID 74 (G): 2.350 ----- -0.488 1.476 ----- -0.426 RESID 75 (V): -1.360 0.078 -1.120 -0.955 3.296 -0.145 RESID 76 (T): -2.519 0.060 -1.812 -0.207 0.371 0.563 RESID 77 (G): -2.259 ----- 1.132 0.504 ----- -0.291 RESID 78 (V): -1.431 0.471 0.132 -1.111 0.322 0.923 RESID 79 (D): 1.801 -0.058 0.825 1.858 -0.543 -0.063 RESID 80 (D): -3.359 0.116 0.450 -0.780 -1.241 0.034 RESID 81 (E): 1.706 -0.059 2.122 0.659 0.671 -0.385 RESID 82 (L): -0.770 -0.118 -0.837 0.214 0.249 0.094 RESID 83 (D): -4.376 0.019 -0.958 -0.474 0.334 -0.343 RESID 84 (L): -2.547 0.175 0.818 -0.708 1.014 -0.260 RESID 85 (L): 0.361 -0.078 0.511 0.484 0.255 -0.024 RESID 86 (E): 1.346 0.503 4.005 1.982 1.498 1.050 RESID 87 (T): -1.447 0.545 0.977 -1.844 0.954 0.467 RESID 88 (V): -1.197 -0.403 1.035 0.540 -0.981 -0.269 RESID 89 (D): -0.537 -0.165 0.047 0.234 1.495 0.570 RESID 90 (E): -3.094 -0.184 1.232 0.198 1.554 -0.895 RESID 91 (L): 0.527 0.165 -0.532 -0.028 -0.933 0.245 RESID 92 (F): 1.021 0.027 0.488 -1.946 -0.780 0.314 RESID 93 (Q): -1.604 0.061 -0.341 0.546 0.169 0.206 RESID 94 (L): -0.232 0.171 0.253 0.526 0.294 0.025 RESID 95 (V): 0.394 -0.010 -0.697 0.679 -0.400 0.366 RESID 96 (E): 0.080 0.010 0.051 0.197 0.106 0.010 RESID 97 (K): -2.092 0.049 -2.154 0.051 0.462 0.087 RESID 98 (H): 0.740 0.048 -1.012 -0.019 1.554 -0.136 RESID 99 (R): 1.000 0.053 -0.678 -0.373 -0.260 0.312 RESID 100 (A): 4.078 0.021 1.250 0.385 -0.345 0.229 RESID 101 (A): 3.951 0.425 0.524 0.220 1.801 0.464 RESID 102 (G): 1.379 ----- -0.968 -0.194 ----- 0.257 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 73 Average Difference: 0.061 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 87 Average Difference: -0.065 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 76 Average Difference: -0.221 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 84 Average Difference: -0.089 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 78 Average Difference: -0.307 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 74 Average Difference: -0.202 +/- 0.445 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 14 (R): HA 4.350 4.350 4.404 -0.054 RESID 14 (R): CA 56.300 56.300 55.199 1.101 RESID 14 (R): CB 30.700 30.700 30.550 0.150 RESID 15 (E): HA 4.240 4.240 4.179 0.061 RESID 15 (E): CA 57.100 57.100 56.600 0.500 RESID 15 (E): CB 29.900 29.900 28.010 1.890 RESID 16 (N): C 175.100 175.100 173.177 1.923 RESID 17 (L): HA 4.240 4.240 4.584 -0.344 RESID 17 (L): C 177.000 177.000 175.157 1.843 RESID 17 (L): CA 55.500 55.500 55.136 0.364 RESID 17 (L): CB 42.200 42.200 43.117 -0.917 RESID 18 (Y): HA 4.550 4.550 4.557 -0.007 RESID 18 (Y): C 175.600 175.600 175.211 0.389 RESID 18 (Y): CA 57.800 57.800 57.786 0.014 RESID 18 (Y): CB 38.600 38.600 36.449 2.151 RESID 19 (F): CA 57.800 57.800 59.636 -1.836 RESID 20 (Q): HA 4.260 4.260 4.431 -0.171 RESID 20 (Q): CA 56.000 56.000 54.626 1.374 RESID 20 (Q): CB 29.200 29.200 31.279 -2.079 RESID 23 (M): HA 4.740 4.740 4.979 -0.239 RESID 23 (M): CA 53.200 53.200 52.465 0.735 RESID 24 (P): HA 4.440 4.440 4.164 0.276 RESID 24 (P): CA 63.300 63.300 63.288 0.011 RESID 24 (P): CB 32.200 32.200 31.870 0.330 RESID 27 (M): HA 4.350 4.350 4.511 -0.161 RESID 27 (M): C 177.700 177.700 177.912 -0.212 RESID 27 (M): CA 58.900 58.900 58.213 0.687 RESID 27 (M): CB 32.800 32.800 32.634 0.166 RESID 28 (E): N 119.500 119.500 120.141 -0.641 RESID 28 (E): HA 3.810 3.810 3.359 0.451 RESID 28 (E): C 178.000 178.000 178.354 -0.354 RESID 28 (E): CA 60.200 60.200 59.197 1.003 RESID 28 (E): CB 29.400 29.400 29.027 0.372 RESID 28 (E): H 8.360 8.360 8.182 0.178 RESID 29 (D): N 117.800 117.800 118.178 -0.378 RESID 29 (D): HA 4.480 4.480 4.461 0.019 RESID 29 (D): C 179.100 179.100 178.373 0.727 RESID 29 (D): CA 57.900 57.900 56.825 1.075 RESID 29 (D): CB 42.200 42.200 40.524 1.676 RESID 29 (D): H 8.260 8.260 8.350 -0.090 RESID 30 (H): N 120.400 120.400 118.758 1.642 RESID 30 (H): HA 4.620 4.620 4.455 0.165 RESID 30 (H): C 178.200 178.200 177.939 0.261 RESID 30 (H): CA 58.600 58.600 58.099 0.501 RESID 30 (H): CB 31.600 31.600 30.010 1.590 RESID 30 (H): H 8.360 8.360 7.503 0.857 RESID 31 (L): N 120.500 120.500 121.225 -0.725 RESID 31 (L): HA 4.050 4.050 4.204 -0.154 RESID 31 (L): C 178.700 178.700 178.124 0.576 RESID 31 (L): CA 58.100 58.100 57.312 0.788 RESID 31 (L): CB 41.300 41.300 41.678 -0.378 RESID 31 (L): H 8.770 8.770 8.262 0.508 RESID 32 (L): N 118.700 118.700 120.002 -1.302 RESID 32 (L): HA 4.080 4.080 4.303 -0.223 RESID 32 (L): C 179.300 179.300 178.624 0.676 RESID 32 (L): CA 58.600 58.600 58.153 0.447 RESID 32 (L): CB 41.800 41.800 41.803 -0.003 RESID 32 (L): H 8.640 8.640 8.164 0.476 RESID 33 (T): N 117.500 117.500 116.246 1.254 RESID 33 (T): HA 4.690 4.690 4.070 0.620 RESID 33 (T): C 176.000 176.000 176.708 -0.708 RESID 33 (T): CA 68.500 68.500 67.457 1.043 RESID 33 (T): CB 68.000 68.000 68.525 -0.524 RESID 33 (T): H 8.310 8.310 7.833 0.477 RESID 34 (V): N 121.300 121.300 121.967 -0.667 RESID 34 (V): HA 3.710 3.710 3.632 0.078 RESID 34 (V): C 178.600 178.600 177.586 1.014 RESID 34 (V): CA 66.500 66.500 66.859 -0.359 RESID 34 (V): CB 31.500 31.500 31.702 -0.202 RESID 34 (V): H 8.300 8.300 7.902 0.398 RESID 35 (L): N 119.200 119.200 118.585 0.615 RESID 35 (L): HA 4.040 4.040 4.041 -0.001 RESID 35 (L): C 179.700 179.700 179.504 0.196 RESID 35 (L): CA 57.900 57.900 57.872 0.028 RESID 35 (L): CB 42.600 42.600 41.419 1.181 RESID 35 (L): H 8.510 8.510 8.186 0.324 RESID 36 (S): N 118.100 118.100 115.834 2.266 RESID 36 (S): HA 4.450 4.450 4.487 -0.037 RESID 36 (S): C 177.400 177.400 176.753 0.647 RESID 36 (S): CA 60.600 60.600 61.330 -0.730 RESID 36 (S): CB 63.600 63.600 62.900 0.700 RESID 36 (S): H 8.590 8.590 7.931 0.659 RESID 37 (V): N 121.100 121.100 119.560 1.540 RESID 37 (V): HA 3.740 3.740 3.924 -0.184 RESID 37 (V): C 179.000 179.000 177.421 1.579 RESID 37 (V): CA 65.900 65.900 64.519 1.381 RESID 37 (V): CB 31.800 31.800 31.325 0.475 RESID 37 (V): H 8.650 8.650 7.929 0.721 RESID 38 (A): N 119.400 119.400 122.037 -2.637 RESID 38 (A): HA 4.240 4.240 4.287 -0.047 RESID 38 (A): C 178.100 178.100 178.480 -0.380 RESID 38 (A): CA 54.600 54.600 54.483 0.117 RESID 38 (A): CB 18.500 18.500 19.300 -0.800 RESID 38 (A): H 8.220 8.220 7.839 0.381 RESID 39 (S): N 108.300 108.300 112.879 -4.579 RESID 39 (S): HA 4.450 4.450 4.307 0.143 RESID 39 (S): C 175.900 175.900 176.242 -0.342 RESID 39 (S): CA 59.700 59.700 59.903 -0.202 RESID 39 (S): CB 66.600 66.600 65.277 1.323 RESID 39 (S): H 8.070 8.070 7.933 0.137 RESID 40 (G): N 112.800 112.800 110.161 2.639 RESID 40 (G): C 173.900 173.900 174.193 -0.293 RESID 40 (G): CA 45.900 45.900 44.903 0.997 RESID 40 (G): H 8.290 8.290 8.174 0.116 RESID 41 (V): N 125.300 125.300 120.767 4.533 RESID 41 (V): HA 4.360 4.360 4.688 -0.328 RESID 41 (V): CA 60.100 60.100 58.850 1.250 RESID 41 (V): CB 33.600 33.600 31.561 2.039 RESID 41 (V): H 8.060 8.060 7.572 0.488 RESID 42 (P): HA 4.260 4.260 4.753 -0.493 RESID 42 (P): C 177.200 177.200 178.260 -1.060 RESID 42 (P): CA 63.300 63.300 62.077 1.223 RESID 42 (P): CB 32.700 32.700 32.950 -0.250 RESID 43 (K): N 125.300 125.300 119.311 5.989 RESID 43 (K): HA 3.740 3.740 3.977 -0.237 RESID 43 (K): C 178.200 178.200 177.308 0.892 RESID 43 (K): CA 60.500 60.500 59.515 0.985 RESID 43 (K): CB 32.900 32.900 32.070 0.830 RESID 43 (K): H 8.530 8.530 8.559 -0.029 RESID 44 (E): N 114.600 114.600 117.153 -2.553 RESID 44 (E): HA 4.220 4.220 4.127 0.093 RESID 44 (E): C 177.300 177.300 177.772 -0.472 RESID 44 (E): CA 58.600 58.600 58.644 -0.044 RESID 44 (E): CB 28.600 28.600 29.481 -0.881 RESID 44 (E): H 9.250 9.250 8.304 0.946 RESID 45 (E): N 117.600 117.600 116.274 1.326 RESID 45 (E): HA 4.370 4.370 4.236 0.134 RESID 45 (E): C 175.700 175.700 177.077 -1.377 RESID 45 (E): CA 55.900 55.900 56.699 -0.799 RESID 45 (E): CB 29.800 29.800 30.328 -0.528 RESID 45 (E): H 8.030 8.030 7.738 0.292 RESID 46 (I): N 121.600 121.600 119.777 1.823 RESID 46 (I): HA 4.160 4.160 4.102 0.058 RESID 46 (I): C 174.100 174.100 174.766 -0.666 RESID 46 (I): CA 61.700 61.700 61.164 0.536 RESID 46 (I): CB 39.100 39.100 39.074 0.026 RESID 46 (I): H 7.690 7.690 7.283 0.407 RESID 47 (S): N 121.200 121.200 116.436 4.764 RESID 47 (S): HA 4.880 4.880 4.667 0.213 RESID 47 (S): C 175.500 175.500 173.693 1.807 RESID 47 (S): CA 56.200 56.200 56.430 -0.230 RESID 47 (S): CB 66.600 66.600 65.940 0.660 RESID 47 (S): H 8.830 8.830 7.917 0.913 RESID 48 (R): N 120.500 120.500 119.038 1.462 RESID 48 (R): HA 3.750 3.750 3.765 -0.015 RESID 48 (R): C 175.700 175.700 176.392 -0.692 RESID 48 (R): CA 59.200 59.200 57.491 1.709 RESID 48 (R): CB 29.800 29.800 29.829 -0.029 RESID 48 (R): H 8.980 8.980 8.388 0.592 RESID 49 (D): N 113.700 113.700 121.515 -7.815 RESID 49 (D): HA 4.740 4.740 4.512 0.228 RESID 49 (D): C 176.900 176.900 175.189 1.711 RESID 49 (D): CA 53.800 53.800 54.550 -0.750 RESID 49 (D): CB 41.200 41.200 39.732 1.468 RESID 49 (D): H 7.900 7.900 7.723 0.177 RESID 50 (S): N 118.800 118.800 117.666 1.134 RESID 50 (S): HA 4.270 4.270 4.579 -0.309 RESID 50 (S): C 173.000 173.000 173.257 -0.257 RESID 50 (S): CA 61.400 61.400 57.944 3.456 RESID 50 (S): CB 63.100 63.100 64.725 -1.625 RESID 50 (S): H 7.900 7.900 7.852 0.048 RESID 51 (R): N 123.000 123.000 128.309 -5.309 RESID 51 (R): HA 4.750 4.750 4.394 0.356 RESID 51 (R): C 178.000 178.000 176.521 1.479 RESID 51 (R): CA 55.300 55.300 56.084 -0.784 RESID 51 (R): CB 30.200 30.200 30.268 -0.068 RESID 51 (R): H 9.090 9.090 8.642 0.448 RESID 52 (M): N 122.900 122.900 127.406 -4.506 RESID 52 (M): HA 3.950 3.950 4.382 -0.432 RESID 52 (M): C 179.600 179.600 174.919 4.681 RESID 52 (M): CA 57.700 57.700 56.168 1.532 RESID 52 (M): CB 30.000 30.000 31.529 -1.529 RESID 52 (M): H 8.100 8.100 8.403 -0.303 RESID 53 (E): N 118.000 118.000 122.173 -4.173 RESID 53 (E): HA 4.300 4.300 4.155 0.145 RESID 53 (E): C 177.800 177.800 175.567 2.233 RESID 53 (E): CA 58.400 58.400 56.478 1.922 RESID 53 (E): CB 29.100 29.100 30.373 -1.273 RESID 53 (E): H 9.220 9.220 8.227 0.993 RESID 54 (D): N 118.800 118.800 118.288 0.512 RESID 54 (D): HA 4.740 4.740 4.657 0.083 RESID 54 (D): C 176.500 176.500 176.749 -0.249 RESID 54 (D): CA 55.900 55.900 55.024 0.876 RESID 54 (D): CB 40.600 40.600 40.724 -0.124 RESID 54 (D): H 7.340 7.340 7.924 -0.584 RESID 55 (L): N 120.100 120.100 120.825 -0.725 RESID 55 (L): HA 4.450 4.450 4.173 0.277 RESID 55 (L): C 176.900 176.900 176.630 0.270 RESID 55 (L): CA 54.800 54.800 56.859 -2.059 RESID 55 (L): CB 42.400 42.400 42.428 -0.028 RESID 55 (L): H 7.540 7.540 8.345 -0.805 RESID 56 (A): N 118.800 118.800 116.257 2.543 RESID 56 (A): HA 4.200 4.200 4.430 -0.230 RESID 56 (A): C 176.600 176.600 175.912 0.688 RESID 56 (A): CA 51.800 51.800 51.878 -0.078 RESID 56 (A): CB 16.800 16.800 17.832 -1.032 RESID 56 (A): H 7.900 7.900 7.628 0.272 RESID 57 (F): N 118.200 118.200 119.819 -1.619 RESID 57 (F): HA 4.290 4.290 4.575 -0.285 RESID 57 (F): C 175.300 175.300 175.258 0.042 RESID 57 (F): CA 59.000 59.000 58.652 0.348 RESID 57 (F): CB 39.500 39.500 41.168 -1.668 RESID 57 (F): H 7.490 7.490 7.735 -0.245 RESID 58 (D): N 121.100 121.100 120.829 0.271 RESID 58 (D): HA 4.700 4.700 4.552 0.148 RESID 58 (D): CA 53.100 53.100 54.438 -1.338 RESID 58 (D): CB 42.200 42.200 42.507 -0.307 RESID 58 (D): H 7.430 7.430 8.091 -0.661 RESID 59 (S): HA 4.190 4.190 4.081 0.109 RESID 59 (S): C 176.300 176.300 175.965 0.335 RESID 59 (S): CA 61.300 61.300 62.090 -0.790 RESID 59 (S): CB 63.000 63.000 63.258 -0.258 RESID 59 (S): H 7.940 7.940 8.720 -0.780 RESID 60 (L): N 124.400 124.400 121.879 2.521 RESID 60 (L): HA 4.280 4.280 4.130 0.150 RESID 60 (L): C 179.500 179.500 177.928 1.572 RESID 60 (L): CA 57.600 57.600 57.373 0.227 RESID 60 (L): CB 41.100 41.100 42.014 -0.914 RESID 60 (L): H 8.080 8.080 7.731 0.349 RESID 61 (V): N 121.600 121.600 118.761 2.839 RESID 61 (V): HA 3.690 3.690 3.740 -0.050 RESID 61 (V): CA 65.900 65.900 65.851 0.049 RESID 61 (V): CB 32.100 32.100 30.820 1.280 RESID 61 (V): H 7.970 7.970 7.540 0.430 RESID 62 (V): N 119.400 119.400 121.048 -1.648 RESID 62 (V): HA 3.340 3.340 3.673 -0.333 RESID 62 (V): C 177.600 177.600 178.356 -0.756 RESID 62 (V): CA 67.400 67.400 66.756 0.644 RESID 62 (V): CB 31.400 31.400 31.114 0.285 RESID 62 (V): H 7.980 7.980 8.392 -0.412 RESID 63 (S): N 114.900 114.900 116.961 -2.061 RESID 63 (S): HA 4.260 4.260 4.226 0.034 RESID 63 (S): C 177.200 177.200 176.803 0.397 RESID 63 (S): CA 61.700 61.700 61.752 -0.052 RESID 63 (S): CB 62.600 62.600 62.781 -0.181 RESID 63 (S): H 7.930 7.930 7.840 0.090 RESID 64 (E): N 123.000 123.000 121.907 1.093 RESID 64 (E): HA 4.250 4.250 4.082 0.168 RESID 64 (E): C 179.000 179.000 178.809 0.191 RESID 64 (E): CA 59.000 59.000 59.072 -0.072 RESID 64 (E): CB 29.400 29.400 29.468 -0.068 RESID 64 (E): H 7.890 7.890 8.033 -0.143 RESID 65 (L): N 120.300 120.300 120.121 0.179 RESID 65 (L): HA 3.920 3.920 4.064 -0.144 RESID 65 (L): C 178.000 178.000 178.544 -0.544 RESID 65 (L): CA 57.900 57.900 57.948 -0.048 RESID 65 (L): CB 42.000 42.000 41.872 0.128 RESID 65 (L): H 8.690 8.690 7.984 0.706 RESID 66 (S): N 113.100 113.100 115.526 -2.426 RESID 66 (S): HA 3.840 3.840 4.029 -0.189 RESID 66 (S): C 178.300 178.300 176.877 1.423 RESID 66 (S): CA 61.600 61.600 62.486 -0.887 RESID 66 (S): CB 62.500 62.500 63.053 -0.553 RESID 66 (S): H 8.740 8.740 7.900 0.840 RESID 67 (L): N 121.000 121.000 121.145 -0.145 RESID 67 (L): HA 4.230 4.230 4.008 0.222 RESID 67 (L): C 179.300 179.300 178.788 0.512 RESID 67 (L): CA 58.400 58.400 57.613 0.787 RESID 67 (L): CB 41.900 41.900 41.633 0.267 RESID 67 (L): H 7.720 7.720 8.032 -0.312 RESID 68 (K): N 119.000 119.000 120.352 -1.352 RESID 68 (K): HA 4.160 4.160 4.159 0.001 RESID 68 (K): C 179.700 179.700 179.137 0.563 RESID 68 (K): CA 58.800 58.800 58.820 -0.020 RESID 68 (K): CB 32.800 32.800 32.172 0.628 RESID 68 (K): H 8.330 8.330 7.632 0.698 RESID 69 (L): N 119.400 119.400 119.827 -0.427 RESID 69 (L): HA 4.260 4.260 4.350 -0.090 RESID 69 (L): C 180.100 180.100 179.068 1.032 RESID 69 (L): CA 58.400 58.400 58.014 0.386 RESID 69 (L): CB 40.700 40.700 41.591 -0.891 RESID 69 (L): H 9.110 9.110 8.366 0.744 RESID 70 (R): N 121.300 121.300 119.744 1.556 RESID 70 (R): HA 4.100 4.100 4.051 0.049 RESID 70 (R): C 178.800 178.800 178.455 0.345 RESID 70 (R): CA 59.900 59.900 59.410 0.490 RESID 70 (R): CB 30.300 30.300 30.199 0.101 RESID 70 (R): H 7.850 7.850 8.058 -0.208 RESID 71 (K): N 118.500 118.500 118.183 0.317 RESID 71 (K): HA 4.140 4.140 4.131 0.009 RESID 71 (K): C 178.500 178.500 178.624 -0.124 RESID 71 (K): CA 59.300 59.300 58.815 0.485 RESID 71 (K): CB 33.600 33.600 32.385 1.215 RESID 71 (K): H 8.480 8.480 7.616 0.864 RESID 72 (E): N 113.300 113.300 117.724 -4.424 RESID 72 (E): HA 4.360 4.360 4.110 0.250 RESID 72 (E): C 177.300 177.300 177.856 -0.556 RESID 72 (E): CA 57.000 57.000 57.888 -0.888 RESID 72 (E): CB 30.100 30.100 29.856 0.244 RESID 72 (E): H 8.850 8.850 8.034 0.816 RESID 73 (F): N 112.100 112.100 116.371 -4.271 RESID 73 (F): HA 4.900 4.900 4.739 0.161 RESID 73 (F): C 175.700 175.700 176.204 -0.504 RESID 73 (F): CA 57.200 57.200 58.462 -1.262 RESID 73 (F): CB 41.200 41.200 40.135 1.065 RESID 73 (F): H 7.220 7.220 7.617 -0.397 RESID 74 (G): N 109.500 109.500 107.041 2.459 RESID 74 (G): C 174.100 174.100 174.571 -0.471 RESID 74 (G): CA 46.700 46.700 45.356 1.344 RESID 74 (G): H 7.570 7.570 7.874 -0.304 RESID 75 (V): N 121.600 121.600 123.209 -1.609 RESID 75 (V): HA 4.060 4.060 4.192 -0.132 RESID 75 (V): C 174.600 174.600 176.555 -1.955 RESID 75 (V): CA 61.900 61.900 62.539 -0.639 RESID 75 (V): CB 32.700 32.700 31.585 1.115 RESID 75 (V): H 7.630 7.630 7.676 -0.046 RESID 76 (T): N 118.700 118.700 121.378 -2.678 RESID 76 (T): HA 4.590 4.590 4.210 0.380 RESID 76 (T): C 173.200 173.200 175.236 -2.036 RESID 76 (T): CA 59.800 59.800 61.714 -1.913 RESID 76 (T): CB 71.500 71.500 69.465 2.035 RESID 76 (T): H 8.280 8.280 8.298 -0.018 RESID 77 (G): N 110.000 110.000 108.568 1.432 RESID 77 (G): C 176.500 176.500 174.925 1.575 RESID 77 (G): CA 46.600 46.600 45.650 0.950 RESID 77 (G): H 8.450 8.450 8.385 0.065 RESID 78 (V): N 111.400 111.400 120.363 -8.963 RESID 78 (V): HA 4.810 4.810 4.334 0.476 RESID 78 (V): C 176.300 176.300 175.475 0.825 RESID 78 (V): CA 59.800 59.800 60.262 -0.462 RESID 78 (V): CB 32.100 32.100 31.955 0.145 RESID 78 (V): H 8.490 8.490 7.567 0.923 RESID 79 (D): N 122.800 122.800 122.067 0.733 RESID 79 (D): HA 4.140 4.140 4.244 -0.104 RESID 79 (D): C 178.100 178.100 178.019 0.081 RESID 79 (D): CA 58.600 58.600 58.761 -0.161 RESID 79 (D): CB 39.700 39.700 40.641 -0.941 RESID 79 (D): H 8.330 8.330 8.234 0.096 RESID 80 (D): N 117.100 117.100 118.187 -1.087 RESID 80 (D): HA 4.410 4.410 4.530 -0.120 RESID 80 (D): C 178.200 178.200 178.380 -0.180 RESID 80 (D): CA 56.600 56.600 57.128 -0.528 RESID 80 (D): CB 39.800 39.800 40.979 -1.179 RESID 80 (D): H 8.530 8.530 8.691 -0.161 RESID 81 (E): N 119.300 119.300 118.656 0.644 RESID 81 (E): HA 4.090 4.090 4.110 -0.020 RESID 81 (E): C 180.100 180.100 179.090 1.010 RESID 81 (E): CA 58.900 58.900 58.879 0.021 RESID 81 (E): CB 30.000 30.000 29.267 0.733 RESID 81 (E): H 7.970 7.970 7.735 0.235 RESID 82 (L): N 119.100 119.100 118.135 0.965 RESID 82 (L): HA 3.920 3.920 4.099 -0.179 RESID 82 (L): C 178.200 178.200 179.057 -0.857 RESID 82 (L): CA 57.700 57.700 57.282 0.418 RESID 82 (L): CB 42.200 42.200 41.724 0.476 RESID 82 (L): H 8.200 8.200 7.923 0.277 RESID 83 (D): N 114.600 114.600 118.352 -3.752 RESID 83 (D): HA 4.470 4.470 4.537 -0.067 RESID 83 (D): C 176.800 176.800 177.744 -0.944 RESID 83 (D): CA 56.200 56.200 56.166 0.034 RESID 83 (D): CB 41.600 41.600 40.635 0.965 RESID 83 (D): H 7.450 7.450 7.841 -0.391 RESID 84 (L): N 115.900 115.900 118.974 -3.074 RESID 84 (L): HA 4.440 4.440 4.175 0.265 RESID 84 (L): C 177.800 177.800 176.968 0.832 RESID 84 (L): CA 54.200 54.200 55.813 -1.613 RESID 84 (L): CB 43.100 43.100 42.235 0.865 RESID 84 (L): H 7.140 7.140 7.405 -0.265 RESID 85 (L): N 119.300 119.300 116.580 2.720 RESID 85 (L): HA 4.150 4.150 4.215 -0.065 RESID 85 (L): C 177.100 177.100 176.244 0.856 RESID 85 (L): CA 55.800 55.800 54.562 1.238 RESID 85 (L): CB 42.800 42.800 42.581 0.219 RESID 85 (L): H 7.130 7.130 7.097 0.033 RESID 86 (E): N 120.000 120.000 118.825 1.175 RESID 86 (E): HA 4.550 4.550 4.649 -0.099 RESID 86 (E): C 179.100 179.100 175.393 3.707 RESID 86 (E): CA 57.800 57.800 55.821 1.979 RESID 86 (E): CB 32.200 32.200 32.737 -0.537 RESID 86 (E): H 9.470 9.470 8.813 0.657 RESID 87 (T): N 109.500 109.500 113.522 -4.022 RESID 87 (T): HA 5.300 5.300 4.888 0.412 RESID 87 (T): C 174.600 174.600 174.590 0.010 RESID 87 (T): CA 59.000 59.000 61.139 -2.139 RESID 87 (T): CB 73.400 73.400 72.160 1.240 RESID 87 (T): H 7.730 7.730 7.424 0.306 RESID 88 (V): N 121.700 121.700 122.358 -0.658 RESID 88 (V): HA 3.460 3.460 3.717 -0.257 RESID 88 (V): C 178.200 178.200 176.817 1.383 RESID 88 (V): CA 66.500 66.500 65.923 0.577 RESID 88 (V): CB 30.900 30.900 31.454 -0.554 RESID 88 (V): H 8.340 8.340 8.223 0.117 RESID 89 (D): N 120.700 120.700 120.280 0.420 RESID 89 (D): HA 4.360 4.360 4.033 0.327 RESID 89 (D): C 178.300 178.300 178.368 -0.068 RESID 89 (D): CA 58.200 58.200 58.483 -0.283 RESID 89 (D): CB 42.100 42.100 40.401 1.699 RESID 89 (D): H 8.540 8.540 7.656 0.884 RESID 90 (E): N 115.900 115.900 119.174 -3.274 RESID 90 (E): HA 3.970 3.970 4.083 -0.113 RESID 90 (E): C 179.900 179.900 179.029 0.871 RESID 90 (E): CA 59.400 59.400 58.837 0.563 RESID 90 (E): CB 30.700 30.700 29.345 1.355 RESID 90 (E): H 7.640 7.640 8.339 -0.699 RESID 91 (L): N 122.300 122.300 121.153 1.147 RESID 91 (L): HA 4.170 4.170 4.081 0.089 RESID 91 (L): C 177.600 177.600 178.302 -0.702 RESID 91 (L): CA 57.700 57.700 57.762 -0.062 RESID 91 (L): CB 40.500 40.500 41.677 -1.177 RESID 91 (L): H 7.670 7.670 7.438 0.232 RESID 92 (F): N 119.500 119.500 117.969 1.531 RESID 92 (F): HA 3.980 3.980 4.080 -0.100 RESID 92 (F): C 178.400 178.400 178.402 -0.002 RESID 92 (F): CA 60.800 60.800 60.342 0.458 RESID 92 (F): CB 37.600 37.600 38.109 -0.509 RESID 92 (F): H 8.320 8.320 8.366 -0.046 RESID 93 (Q): N 116.900 116.900 118.596 -1.696 RESID 93 (Q): HA 4.090 4.090 4.131 -0.041 RESID 93 (Q): C 178.400 178.400 178.239 0.161 RESID 93 (Q): CA 59.000 59.000 58.256 0.744 RESID 93 (Q): CB 28.800 28.800 27.883 0.917 RESID 93 (Q): H 8.280 8.280 8.231 0.049 RESID 94 (L): N 122.100 122.100 122.418 -0.318 RESID 94 (L): HA 4.230 4.230 4.025 0.205 RESID 94 (L): C 178.800 178.800 178.635 0.165 RESID 94 (L): CA 58.600 58.600 58.098 0.502 RESID 94 (L): CB 42.300 42.300 41.931 0.369 RESID 94 (L): H 7.890 7.890 7.674 0.216 RESID 95 (V): N 118.800 118.800 118.465 0.335 RESID 95 (V): HA 3.430 3.430 3.452 -0.022 RESID 95 (V): C 177.600 177.600 178.088 -0.488 RESID 95 (V): CA 67.200 67.200 66.848 0.352 RESID 95 (V): CB 31.100 31.100 31.366 -0.266 RESID 95 (V): H 8.120 8.120 8.073 0.047 RESID 96 (E): N 119.000 119.000 120.127 -1.127 RESID 96 (E): HA 4.000 4.000 4.023 -0.023 RESID 96 (E): C 178.900 178.900 178.986 -0.086 RESID 96 (E): CA 59.600 59.600 59.823 -0.223 RESID 96 (E): CB 29.500 29.500 29.459 0.041 RESID 96 (E): H 8.330 8.330 7.772 0.558 RESID 97 (K): N 117.900 117.900 117.688 0.212 RESID 97 (K): HA 4.090 4.090 4.096 -0.006 RESID 97 (K): C 176.700 176.700 179.184 -2.484 RESID 97 (K): CA 58.900 58.900 59.107 -0.207 RESID 97 (K): CB 32.800 32.800 32.545 0.255 RESID 97 (K): H 7.970 7.970 7.827 0.143 RESID 98 (H): N 116.900 116.900 119.424 -2.524 RESID 98 (H): HA 4.450 4.450 4.786 -0.336 RESID 98 (H): C 176.700 176.700 176.751 -0.051 RESID 98 (H): CA 58.800 58.800 58.694 0.106 RESID 98 (H): CB 31.800 31.800 30.384 1.416 RESID 98 (H): H 7.830 7.830 8.139 -0.309 RESID 99 (R): N 120.500 120.500 119.883 0.617 RESID 99 (R): HA 4.290 4.290 4.256 0.034 RESID 99 (R): C 176.700 176.700 177.828 -1.128 RESID 99 (R): CA 57.400 57.400 58.392 -0.992 RESID 99 (R): CB 30.100 30.100 30.322 -0.222 RESID 99 (R): H 8.250 8.250 7.881 0.369 RESID 100 (A): N 123.600 123.600 120.292 3.308 RESID 100 (A): HA 4.370 4.370 4.348 0.022 RESID 100 (A): C 178.000 178.000 177.438 0.562 RESID 100 (A): CA 52.900 52.900 53.370 -0.470 RESID 100 (A): CB 19.100 19.100 19.706 -0.606 RESID 100 (A): H 8.140 8.140 7.674 0.466 RESID 101 (A): N 122.800 122.800 122.131 0.669 RESID 101 (A): HA 4.360 4.360 4.518 -0.158 RESID 101 (A): C 178.400 178.400 176.634 1.766 RESID 101 (A): CA 52.800 52.800 51.615 1.185 RESID 101 (A): CB 19.200 19.200 19.820 -0.620 RESID 101 (A): H 8.110 8.110 7.368 0.742 RESID 102 (G): N 108.300 108.300 109.713 -1.413 RESID 102 (G): C 173.600 173.600 173.692 -0.092 RESID 102 (G): CA 45.400 45.400 44.971 0.429 RESID 102 (G): H 8.300 8.300 8.577 -0.277 N HA C CA CB H RESID 15 (E): ----- 0.061 ----- 0.500 1.890 ----- RESID 16 (N): ----- ----- 1.923 ----- ----- ----- RESID 17 (L): ----- -0.344 1.843 0.364 -0.917 ----- RESID 18 (Y): ----- -0.007 0.389 0.014 2.151 ----- RESID 19 (F): ----- ----- ----- -1.836 ----- ----- RESID 20 (Q): ----- -0.171 ----- 1.374 -2.079 ----- RESID 23 (M): ----- -0.239 ----- 0.735 ----- ----- RESID 24 (P): ----- 0.276 ----- 0.011 0.330 ----- RESID 27 (M): ----- -0.161 -0.212 0.687 0.166 ----- RESID 28 (E): -0.641 0.451 -0.354 1.003 0.372 0.178 RESID 29 (D): -0.378 0.019 0.727 1.075 1.676 -0.090 RESID 30 (H): 1.642 0.165 0.261 0.501 1.590 0.857 RESID 31 (L): -0.725 -0.154 0.576 0.788 -0.378 0.508 RESID 32 (L): -1.302 -0.223 0.676 0.447 -0.003 0.476 RESID 33 (T): 1.254 0.620 -0.708 1.043 -0.524 0.477 RESID 34 (V): -0.667 0.078 1.014 -0.359 -0.202 0.398 RESID 35 (L): 0.615 -0.001 0.196 0.028 1.181 0.324 RESID 36 (S): 2.266 -0.037 0.647 -0.730 0.700 0.659 RESID 37 (V): 1.540 -0.184 1.579 1.381 0.475 0.721 RESID 38 (A): -2.637 -0.047 -0.380 0.117 -0.800 0.381 RESID 39 (S): -4.579 0.143 -0.342 -0.202 1.323 0.137 RESID 40 (G): 2.639 ----- -0.293 0.997 ----- 0.116 RESID 41 (V): 4.533 -0.328 ----- 1.250 2.039 0.488 RESID 42 (P): ----- -0.493 -1.060 1.223 -0.250 ----- RESID 43 (K): 5.989 -0.237 0.892 0.985 0.830 -0.029 RESID 44 (E): -2.553 0.093 -0.472 -0.044 -0.881 0.946 RESID 45 (E): 1.326 0.134 -1.377 -0.799 -0.528 0.292 RESID 46 (I): 1.823 0.058 -0.666 0.536 0.026 0.407 RESID 47 (S): 4.764 0.213 1.807 -0.230 0.660 0.913 RESID 48 (R): 1.462 -0.015 -0.692 1.709 -0.029 0.592 RESID 49 (D): -7.815 0.228 1.711 -0.750 1.468 0.177 RESID 50 (S): 1.134 -0.309 -0.257 3.456 -1.625 0.048 RESID 51 (R): -5.309 0.356 1.479 -0.784 -0.068 0.448 RESID 52 (M): -4.506 -0.432 4.681 1.532 -1.529 -0.303 RESID 53 (E): -4.173 0.145 2.233 1.922 -1.273 0.993 RESID 54 (D): 0.512 0.083 -0.249 0.876 -0.124 -0.584 RESID 55 (L): -0.725 0.277 0.270 -2.059 -0.028 -0.805 RESID 56 (A): 2.543 -0.230 0.688 -0.078 -1.032 0.272 RESID 57 (F): -1.619 -0.285 0.042 0.348 -1.668 -0.245 RESID 58 (D): 0.271 0.148 ----- -1.338 -0.307 -0.661 RESID 59 (S): ----- 0.109 0.335 -0.790 -0.258 -0.780 RESID 60 (L): 2.521 0.150 1.572 0.227 -0.914 0.349 RESID 61 (V): 2.839 -0.050 ----- 0.049 1.280 0.430 RESID 62 (V): -1.648 -0.333 -0.756 0.644 0.285 -0.412 RESID 63 (S): -2.061 0.034 0.397 -0.052 -0.181 0.090 RESID 64 (E): 1.093 0.168 0.191 -0.072 -0.068 -0.143 RESID 65 (L): 0.179 -0.144 -0.544 -0.048 0.128 0.706 RESID 66 (S): -2.426 -0.189 1.423 -0.887 -0.553 0.840 RESID 67 (L): -0.145 0.222 0.512 0.787 0.267 -0.312 RESID 68 (K): -1.352 0.001 0.563 -0.020 0.628 0.698 RESID 69 (L): -0.427 -0.090 1.032 0.386 -0.891 0.744 RESID 70 (R): 1.556 0.049 0.345 0.490 0.101 -0.208 RESID 71 (K): 0.317 0.009 -0.124 0.485 1.215 0.864 RESID 72 (E): -4.424 0.250 -0.556 -0.888 0.244 0.816 RESID 73 (F): -4.271 0.161 -0.504 -1.262 1.065 -0.397 RESID 74 (G): 2.459 ----- -0.471 1.344 ----- -0.304 RESID 75 (V): -1.609 -0.132 -1.955 -0.639 1.115 -0.046 RESID 76 (T): -2.678 0.380 -2.036 -1.913 2.035 -0.018 RESID 77 (G): 1.432 ----- 1.575 0.950 ----- 0.065 RESID 78 (V): -8.963 0.476 0.825 -0.462 0.145 0.923 RESID 79 (D): 0.733 -0.104 0.081 -0.161 -0.941 0.096 RESID 80 (D): -1.087 -0.120 -0.180 -0.528 -1.179 -0.161 RESID 81 (E): 0.644 -0.020 1.010 0.021 0.733 0.235 RESID 82 (L): 0.965 -0.179 -0.857 0.418 0.476 0.277 RESID 83 (D): -3.752 -0.067 -0.944 0.034 0.965 -0.391 RESID 84 (L): -3.074 0.265 0.832 -1.613 0.865 -0.265 RESID 85 (L): 2.720 -0.065 0.856 1.238 0.219 0.033 RESID 86 (E): 1.175 -0.099 3.707 1.979 -0.537 0.657 RESID 87 (T): -4.022 0.412 0.010 -2.139 1.240 0.306 RESID 88 (V): -0.658 -0.257 1.383 0.577 -0.554 0.117 RESID 89 (D): 0.420 0.327 -0.068 -0.283 1.699 0.884 RESID 90 (E): -3.274 -0.113 0.871 0.563 1.355 -0.699 RESID 91 (L): 1.147 0.089 -0.702 -0.062 -1.177 0.232 RESID 92 (F): 1.531 -0.100 -0.002 0.458 -0.509 -0.046 RESID 93 (Q): -1.696 -0.041 0.161 0.744 0.917 0.049 RESID 94 (L): -0.318 0.205 0.165 0.502 0.369 0.216 RESID 95 (V): 0.335 -0.022 -0.488 0.352 -0.266 0.047 RESID 96 (E): -1.127 -0.023 -0.086 -0.223 0.041 0.558 RESID 97 (K): 0.212 -0.006 -2.484 -0.207 0.255 0.143 RESID 98 (H): -2.524 -0.336 -0.051 0.106 1.416 -0.309 RESID 99 (R): 0.617 0.034 -1.128 -0.992 -0.222 0.369 RESID 100 (A): 3.308 0.022 0.562 -0.470 -0.606 0.466 RESID 101 (A): 0.669 -0.158 1.766 1.185 -0.620 0.742 RESID 102 (G): -1.413 ----- -0.092 0.429 ----- -0.277 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 73 Average Difference: 0.403 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 87 Average Difference: -0.031 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 76 Average Difference: -0.299 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 84 Average Difference: -0.203 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 78 Average Difference: -0.159 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 74 Average Difference: -0.206 +/- 0.452 ppm