For BMRB entry 25449: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.949 -1.349 RESID -1 (S): HA 4.410 4.410 4.570 -0.160 RESID -1 (S): C 172.000 172.000 174.443 -2.443 RESID -1 (S): CA 58.200 58.200 58.490 -0.290 RESID -1 (S): CB 63.900 63.900 64.489 -0.589 RESID -1 (S): H 8.670 8.670 8.702 -0.032 RESID 0 (H): N 121.200 121.200 119.512 1.688 RESID 0 (H): HA 4.590 4.590 4.689 -0.099 RESID 0 (H): C 174.800 174.800 173.503 1.297 RESID 0 (H): CA 56.100 56.100 56.255 -0.155 RESID 0 (H): CB 29.900 29.900 31.718 -1.818 RESID 0 (H): H 8.730 8.730 8.057 0.673 RESID 1 (M): N 121.800 121.800 123.200 -1.400 RESID 1 (M): HA 4.370 4.370 4.594 -0.224 RESID 1 (M): C 176.300 176.300 176.203 0.097 RESID 1 (M): CA 55.700 55.700 55.094 0.606 RESID 1 (M): CB 32.800 32.800 33.136 -0.336 RESID 1 (M): H 8.450 8.450 8.460 -0.010 RESID 2 (S): N 116.700 116.700 121.026 -4.326 RESID 2 (S): HA 4.370 4.370 4.684 -0.314 RESID 2 (S): C 174.200 174.200 173.425 0.775 RESID 2 (S): CA 58.400 58.400 58.060 0.340 RESID 2 (S): CB 63.800 63.800 63.668 0.132 RESID 2 (S): H 8.410 8.410 8.731 -0.321 RESID 3 (D): N 122.100 122.100 125.262 -3.162 RESID 3 (D): HA 4.550 4.550 4.831 -0.281 RESID 3 (D): C 176.100 176.100 174.700 1.400 RESID 3 (D): CA 54.500 54.500 53.720 0.780 RESID 3 (D): CB 41.200 41.200 41.063 0.137 RESID 3 (D): H 8.340 8.340 8.757 -0.417 RESID 4 (N): N 119.100 119.100 121.783 -2.683 RESID 4 (N): HA 4.580 4.580 4.697 -0.117 RESID 4 (N): C 174.900 174.900 174.215 0.685 RESID 4 (N): CA 53.700 53.700 52.333 1.367 RESID 4 (N): CB 38.900 38.900 38.931 -0.031 RESID 4 (N): H 8.420 8.420 8.196 0.224 RESID 5 (N): N 118.400 118.400 116.831 1.569 RESID 5 (N): HA 4.540 4.540 4.548 -0.008 RESID 5 (N): C 173.900 173.900 174.704 -0.804 RESID 5 (N): CA 53.200 53.200 52.774 0.426 RESID 5 (N): CB 38.700 38.700 37.477 1.223 RESID 5 (N): H 8.340 8.340 8.394 -0.054 RESID 6 (A): N 122.100 122.100 123.476 -1.376 RESID 6 (A): HA 2.740 2.740 3.996 -1.256 RESID 6 (A): C 177.000 177.000 176.739 0.261 RESID 6 (A): CA 52.300 52.300 52.709 -0.409 RESID 6 (A): CB 20.000 20.000 18.518 1.482 RESID 6 (A): H 7.590 7.590 7.476 0.114 RESID 7 (T): N 112.700 112.700 118.960 -6.260 RESID 7 (T): HA 4.390 4.390 4.350 0.040 RESID 7 (T): C 171.700 171.700 175.070 -3.370 RESID 7 (T): CA 59.800 59.800 61.398 -1.599 RESID 7 (T): CB 70.600 70.600 70.653 -0.053 RESID 7 (T): H 6.840 6.840 7.700 -0.860 RESID 8 (D): N 114.600 114.600 122.561 -7.961 RESID 8 (D): HA 4.490 4.490 4.304 0.186 RESID 8 (D): C 174.300 174.300 174.041 0.259 RESID 8 (D): CA 53.500 53.500 55.808 -2.308 RESID 8 (D): CB 39.800 39.800 40.250 -0.450 RESID 8 (D): H 8.170 8.170 8.742 -0.572 RESID 9 (I): N 117.800 117.800 118.806 -1.006 RESID 9 (I): HA 4.810 4.810 4.342 0.468 RESID 9 (I): C 174.700 174.700 173.999 0.701 RESID 9 (I): CA 60.600 60.600 60.699 -0.099 RESID 9 (I): CB 40.300 40.300 39.791 0.509 RESID 9 (I): H 7.890 7.890 7.504 0.386 RESID 10 (L): N 125.300 125.300 127.359 -2.059 RESID 10 (L): HA 4.960 4.960 4.869 0.091 RESID 10 (L): C 176.100 176.100 175.333 0.767 RESID 10 (L): CA 52.900 52.900 54.218 -1.318 RESID 10 (L): CB 43.100 43.100 44.769 -1.669 RESID 10 (L): H 9.370 9.370 8.283 1.087 RESID 11 (F): N 124.300 124.300 127.690 -3.390 RESID 11 (F): HA 4.670 4.670 4.754 -0.084 RESID 11 (F): C 173.400 173.400 173.698 -0.298 RESID 11 (F): CA 57.000 57.000 57.154 -0.154 RESID 11 (F): CB 40.700 40.700 40.021 0.679 RESID 11 (F): H 9.310 9.310 8.618 0.692 RESID 12 (V): N 128.300 128.300 128.987 -0.687 RESID 12 (V): HA 4.420 4.420 4.434 -0.014 RESID 12 (V): C 173.900 173.900 175.254 -1.354 RESID 12 (V): CA 60.200 60.200 60.184 0.016 RESID 12 (V): CB 33.100 33.100 31.262 1.839 RESID 12 (V): H 8.380 8.380 7.704 0.676 RESID 13 (G): N 111.800 111.800 111.276 0.524 RESID 13 (G): C 173.800 173.800 173.494 0.306 RESID 13 (G): CA 43.400 43.400 43.103 0.297 RESID 13 (G): H 9.150 9.150 7.352 1.798 RESID 14 (G): N 107.600 107.600 108.910 -1.310 RESID 14 (G): C 175.400 175.400 173.947 1.453 RESID 14 (G): CA 45.800 45.800 44.730 1.070 RESID 14 (G): H 8.260 8.260 8.094 0.166 RESID 15 (I): N 111.100 111.100 115.832 -4.732 RESID 15 (I): HA 4.040 4.040 4.449 -0.409 RESID 15 (I): C 175.500 175.500 174.591 0.909 RESID 15 (I): CA 60.500 60.500 58.723 1.777 RESID 15 (I): CB 38.500 38.500 39.316 -0.815 RESID 15 (I): H 6.930 6.930 7.259 -0.329 RESID 16 (D): N 122.800 122.800 120.735 2.065 RESID 16 (D): HA 4.580 4.580 4.611 -0.031 RESID 16 (D): C 177.200 177.200 176.802 0.398 RESID 16 (D): CA 53.700 53.700 53.278 0.422 RESID 16 (D): CB 42.500 42.500 42.832 -0.332 RESID 16 (D): H 8.320 8.320 8.539 -0.219 RESID 17 (E): N 119.600 119.600 120.271 -0.671 RESID 17 (E): HA 4.140 4.140 4.221 -0.081 RESID 17 (E): C 176.800 176.800 176.410 0.390 RESID 17 (E): CA 58.600 58.600 57.633 0.967 RESID 17 (E): CB 29.800 29.800 29.128 0.672 RESID 17 (E): H 8.830 8.830 8.658 0.172 RESID 18 (T): N 111.300 111.300 115.233 -3.933 RESID 18 (T): HA 4.250 4.250 4.477 -0.227 RESID 18 (T): C 175.200 175.200 174.325 0.875 RESID 18 (T): CA 62.600 62.600 61.079 1.521 RESID 18 (T): CB 69.600 69.600 69.001 0.599 RESID 18 (T): H 8.740 8.740 7.716 1.024 RESID 19 (I): N 123.300 123.300 119.905 3.395 RESID 19 (I): HA 3.880 3.880 4.310 -0.430 RESID 19 (I): C 174.300 174.300 174.127 0.173 RESID 19 (I): CA 59.900 59.900 59.148 0.752 RESID 19 (I): CB 35.600 35.600 38.781 -3.181 RESID 19 (I): H 7.220 7.220 7.574 -0.354 RESID 20 (D): N 125.600 125.600 123.464 2.136 RESID 20 (D): HA 4.640 4.640 4.811 -0.171 RESID 20 (D): C 175.300 175.300 177.307 -2.007 RESID 20 (D): CA 51.500 51.500 52.572 -1.073 RESID 20 (D): CB 43.000 43.000 43.411 -0.411 RESID 20 (D): H 7.790 7.790 8.439 -0.649 RESID 21 (E): N 118.400 118.400 121.983 -3.583 RESID 21 (E): HA 3.630 3.630 3.929 -0.299 RESID 21 (E): C 177.900 177.900 178.183 -0.283 RESID 21 (E): CA 60.900 60.900 60.135 0.766 RESID 21 (E): CB 29.200 29.200 29.562 -0.362 RESID 21 (E): H 9.220 9.220 8.833 0.387 RESID 22 (K): N 119.700 119.700 117.101 2.599 RESID 22 (K): HA 4.060 4.060 4.086 -0.026 RESID 22 (K): C 178.500 178.500 178.657 -0.157 RESID 22 (K): CA 59.300 59.300 59.044 0.256 RESID 22 (K): CB 31.800 31.800 31.370 0.430 RESID 22 (K): H 8.040 8.040 8.584 -0.544 RESID 23 (S): N 114.900 114.900 115.688 -0.788 RESID 23 (S): HA 4.300 4.300 4.330 -0.030 RESID 23 (S): C 177.600 177.600 176.153 1.447 RESID 23 (S): CA 61.800 61.800 61.262 0.538 RESID 23 (S): CB 62.900 62.900 62.446 0.454 RESID 23 (S): H 8.240 8.240 8.346 -0.106 RESID 24 (L): N 118.800 118.800 121.729 -2.929 RESID 24 (L): HA 4.180 4.180 4.282 -0.102 RESID 24 (L): C 178.700 178.700 178.661 0.039 RESID 24 (L): CA 57.300 57.300 56.535 0.765 RESID 24 (L): CB 42.100 42.100 41.499 0.601 RESID 24 (L): H 7.750 7.750 7.427 0.323 RESID 25 (Y): N 123.200 123.200 121.247 1.953 RESID 25 (Y): HA 3.630 3.630 4.069 -0.439 RESID 25 (Y): C 178.600 178.600 177.215 1.385 RESID 25 (Y): CA 63.200 63.200 61.529 1.671 RESID 25 (Y): CB 38.200 38.200 38.676 -0.476 RESID 25 (Y): H 8.970 8.970 7.476 1.494 RESID 26 (D): N 119.800 119.800 119.336 0.464 RESID 26 (D): HA 4.270 4.270 4.579 -0.309 RESID 26 (D): C 177.900 177.900 178.814 -0.914 RESID 26 (D): CA 57.700 57.700 57.501 0.199 RESID 26 (D): CB 40.000 40.000 41.242 -1.242 RESID 26 (D): H 8.510 8.510 7.795 0.715 RESID 27 (I): N 114.700 114.700 119.588 -4.888 RESID 27 (I): HA 3.960 3.960 3.881 0.079 RESID 27 (I): C 177.700 177.700 177.774 -0.074 RESID 27 (I): CA 63.300 63.300 64.892 -1.592 RESID 27 (I): CB 39.000 39.000 38.279 0.721 RESID 27 (I): H 7.320 7.320 7.715 -0.395 RESID 28 (F): N 116.900 116.900 117.321 -0.421 RESID 28 (F): HA 4.370 4.370 4.656 -0.286 RESID 28 (F): C 179.900 179.900 176.945 2.955 RESID 28 (F): CA 62.300 62.300 58.800 3.501 RESID 28 (F): CB 37.300 37.300 38.925 -1.625 RESID 28 (F): H 8.650 8.650 8.040 0.610 RESID 29 (S): N 120.100 120.100 113.066 7.034 RESID 29 (S): HA 4.410 4.410 4.678 -0.268 RESID 29 (S): C 175.600 175.600 175.306 0.294 RESID 29 (S): CA 61.300 61.300 59.051 2.249 RESID 29 (S): CB 62.200 62.200 62.669 -0.469 RESID 29 (S): H 8.880 8.880 7.713 1.167 RESID 30 (S): N 116.200 116.200 117.463 -1.263 RESID 30 (S): HA 3.940 3.940 4.258 -0.318 RESID 30 (S): C 174.900 174.900 175.480 -0.580 RESID 30 (S): CA 60.400 60.400 60.805 -0.405 RESID 30 (S): CB 62.400 62.400 63.138 -0.738 RESID 30 (S): H 7.270 7.270 7.963 -0.693 RESID 31 (F): N 115.600 115.600 121.772 -6.172 RESID 31 (F): HA 4.280 4.280 4.571 -0.291 RESID 31 (F): C 174.100 174.100 176.151 -2.051 RESID 31 (F): CA 58.900 58.900 59.226 -0.326 RESID 31 (F): CB 39.300 39.300 40.328 -1.028 RESID 31 (F): H 6.980 6.980 7.893 -0.913 RESID 32 (G): N 104.900 104.900 107.299 -2.399 RESID 32 (G): C 171.600 171.600 172.791 -1.191 RESID 32 (G): CA 44.300 44.300 44.445 -0.145 RESID 32 (G): H 7.300 7.300 7.654 -0.354 RESID 33 (D): N 116.100 116.100 126.737 -10.637 RESID 33 (D): HA 4.510 4.510 4.435 0.075 RESID 33 (D): C 176.800 176.800 174.552 2.248 RESID 33 (D): CA 55.400 55.400 55.405 -0.005 RESID 33 (D): CB 40.600 40.600 42.235 -1.635 RESID 33 (D): H 8.120 8.120 8.449 -0.329 RESID 34 (I): N 126.400 126.400 119.377 7.023 RESID 34 (I): HA 3.850 3.850 4.154 -0.304 RESID 34 (I): C 176.200 176.200 176.190 0.010 RESID 34 (I): CA 60.200 60.200 58.459 1.741 RESID 34 (I): CB 39.900 39.900 39.158 0.742 RESID 34 (I): H 8.670 8.670 8.024 0.646 RESID 35 (R): N 128.900 128.900 128.028 0.872 RESID 35 (R): HA 4.160 4.160 4.156 0.004 RESID 35 (R): C 175.600 175.600 176.194 -0.594 RESID 35 (R): CA 57.500 57.500 57.886 -0.386 RESID 35 (R): CB 31.700 31.700 31.055 0.645 RESID 35 (R): H 9.320 9.320 8.611 0.709 RESID 36 (N): N 114.300 114.300 115.102 -0.802 RESID 36 (N): HA 4.710 4.710 4.871 -0.161 RESID 36 (N): C 172.000 172.000 173.026 -1.026 RESID 36 (N): CA 53.500 53.500 53.062 0.438 RESID 36 (N): CB 42.600 42.600 41.017 1.583 RESID 36 (N): H 7.620 7.620 8.094 -0.474 RESID 37 (I): N 122.700 122.700 123.494 -0.794 RESID 37 (I): HA 4.770 4.770 4.516 0.254 RESID 37 (I): C 173.300 173.300 174.888 -1.588 RESID 37 (I): CA 60.600 60.600 60.872 -0.272 RESID 37 (I): CB 41.200 41.200 39.777 1.423 RESID 37 (I): H 8.030 8.030 8.509 -0.479 RESID 38 (E): N 126.700 126.700 128.777 -2.077 RESID 38 (E): HA 4.660 4.660 4.652 0.008 RESID 38 (E): C 174.800 174.800 174.229 0.571 RESID 38 (E): CA 54.400 54.400 55.457 -1.057 RESID 38 (E): CB 33.400 33.400 31.011 2.389 RESID 38 (E): H 8.870 8.870 8.575 0.295 RESID 39 (V): N 126.400 126.400 127.101 -0.701 RESID 39 (V): CA 58.700 58.700 59.064 -0.364 RESID 39 (V): CB 32.600 32.600 32.981 -0.381 RESID 39 (V): H 8.970 8.970 8.400 0.570 RESID 40 (P): HA 4.230 4.230 4.356 -0.126 RESID 40 (P): C 176.300 176.300 175.253 1.047 RESID 40 (P): CA 63.300 63.300 62.940 0.360 RESID 40 (P): CB 32.500 32.500 32.163 0.337 RESID 41 (L): N 120.700 120.700 122.455 -1.755 RESID 41 (L): HA 4.520 4.520 4.759 -0.239 RESID 41 (L): C 177.900 177.900 175.884 2.016 RESID 41 (L): CA 53.100 53.100 53.454 -0.354 RESID 41 (L): CB 44.300 44.300 45.974 -1.674 RESID 41 (L): H 8.520 8.520 8.127 0.393 RESID 42 (N): N 121.400 121.400 120.012 1.388 RESID 42 (N): HA 4.560 4.560 4.930 -0.370 RESID 42 (N): C 176.700 176.700 176.302 0.398 RESID 42 (N): CA 52.900 52.900 52.100 0.800 RESID 42 (N): CB 39.000 39.000 40.386 -1.387 RESID 42 (N): H 8.740 8.740 8.438 0.302 RESID 43 (M): N 125.500 125.500 123.377 2.123 RESID 43 (M): HA 4.210 4.210 4.461 -0.251 RESID 43 (M): C 177.200 177.200 176.979 0.221 RESID 43 (M): CA 57.100 57.100 57.357 -0.257 RESID 43 (M): CB 31.600 31.600 32.354 -0.754 RESID 43 (M): H 9.080 9.080 8.920 0.160 RESID 44 (T): N 114.400 114.400 113.550 0.850 RESID 44 (T): HA 4.160 4.160 4.309 -0.149 RESID 44 (T): C 175.900 175.900 175.452 0.448 RESID 44 (T): CA 65.200 65.200 63.582 1.618 RESID 44 (T): CB 68.700 68.700 69.450 -0.750 RESID 44 (T): H 8.590 8.590 8.060 0.530 RESID 45 (T): N 110.300 110.300 111.554 -1.254 RESID 45 (T): HA 4.160 4.160 4.442 -0.282 RESID 45 (T): C 175.500 175.500 174.275 1.225 RESID 45 (T): CA 62.000 62.000 61.729 0.271 RESID 45 (T): CB 70.000 70.000 69.618 0.382 RESID 45 (T): H 7.610 7.610 7.665 -0.055 RESID 46 (K): N 115.700 115.700 119.847 -4.147 RESID 46 (K): HA 3.720 3.720 3.896 -0.176 RESID 46 (K): C 174.600 174.600 175.250 -0.650 RESID 46 (K): CA 57.600 57.600 57.370 0.230 RESID 46 (K): CB 28.900 28.900 30.738 -1.838 RESID 46 (K): H 8.460 8.460 8.008 0.452 RESID 47 (K): N 117.100 117.100 117.590 -0.490 RESID 47 (K): HA 4.680 4.680 4.125 0.555 RESID 47 (K): C 176.300 176.300 176.959 -0.659 RESID 47 (K): CA 54.000 54.000 56.752 -2.752 RESID 47 (K): CB 35.100 35.100 32.552 2.548 RESID 47 (K): H 7.610 7.610 7.380 0.230 RESID 48 (N): N 117.700 117.700 119.943 -2.243 RESID 48 (N): HA 4.700 4.700 4.834 -0.134 RESID 48 (N): C 174.000 174.000 175.180 -1.180 RESID 48 (N): CA 53.600 53.600 52.059 1.541 RESID 48 (N): CB 37.700 37.700 39.182 -1.482 RESID 48 (N): H 8.740 8.740 8.765 -0.025 RESID 49 (R): N 116.800 116.800 116.951 -0.151 RESID 49 (R): HA 4.350 4.350 4.018 0.332 RESID 49 (R): C 177.500 177.500 176.420 1.080 RESID 49 (R): CA 55.600 55.600 56.625 -1.025 RESID 49 (R): CB 31.600 31.600 27.226 4.374 RESID 49 (R): H 8.530 8.530 8.077 0.453 RESID 50 (G): N 108.300 108.300 105.998 2.302 RESID 50 (G): C 173.500 173.500 173.542 -0.042 RESID 50 (G): CA 45.800 45.800 45.422 0.378 RESID 50 (G): H 8.900 8.900 8.843 0.057 RESID 51 (F): N 113.900 113.900 116.798 -2.898 RESID 51 (F): HA 5.470 5.470 4.707 0.763 RESID 51 (F): C 172.000 172.000 172.090 -0.090 RESID 51 (F): CA 55.000 55.000 56.174 -1.174 RESID 51 (F): CB 42.700 42.700 40.701 1.999 RESID 51 (F): H 6.910 6.910 7.296 -0.386 RESID 52 (A): N 120.500 120.500 125.337 -4.837 RESID 52 (A): HA 4.630 4.630 3.993 0.637 RESID 52 (A): C 173.900 173.900 174.484 -0.584 RESID 52 (A): CA 50.200 50.200 51.138 -0.938 RESID 52 (A): CB 25.100 25.100 21.694 3.406 RESID 52 (A): H 8.810 8.810 7.587 1.223 RESID 53 (F): N 115.000 115.000 119.486 -4.486 RESID 53 (F): HA 5.660 5.660 4.739 0.921 RESID 53 (F): C 175.600 175.600 174.463 1.137 RESID 53 (F): CA 56.200 56.200 56.169 0.031 RESID 53 (F): CB 42.400 42.400 41.296 1.104 RESID 53 (F): H 8.730 8.730 7.820 0.910 RESID 54 (V): N 122.300 122.300 121.663 0.637 RESID 54 (V): HA 4.100 4.100 4.322 -0.222 RESID 54 (V): C 173.000 173.000 174.158 -1.158 RESID 54 (V): CA 61.700 61.700 61.974 -0.274 RESID 54 (V): CB 34.400 34.400 34.652 -0.252 RESID 54 (V): H 9.060 9.060 8.450 0.610 RESID 55 (E): N 127.300 127.300 127.908 -0.608 RESID 55 (E): HA 5.160 5.160 4.906 0.254 RESID 55 (E): C 175.900 175.900 175.486 0.414 RESID 55 (E): CA 54.000 54.000 55.047 -1.047 RESID 55 (E): CB 31.700 31.700 32.201 -0.501 RESID 55 (E): H 8.860 8.860 8.144 0.716 RESID 56 (Y): N 127.500 127.500 124.387 3.113 RESID 56 (Y): HA 4.520 4.520 4.397 0.123 RESID 56 (Y): C 175.000 175.000 175.680 -0.680 RESID 56 (Y): CA 59.700 59.700 59.091 0.609 RESID 56 (Y): CB 40.200 40.200 39.547 0.653 RESID 56 (Y): H 9.470 9.470 8.933 0.537 RESID 57 (V): N 119.200 119.200 117.554 1.646 RESID 57 (V): HA 3.570 3.570 3.898 -0.328 RESID 57 (V): C 177.000 177.000 176.029 0.971 RESID 57 (V): CA 66.300 66.300 64.623 1.677 RESID 57 (V): CB 32.000 32.000 32.349 -0.349 RESID 57 (V): H 7.800 7.800 7.948 -0.148 RESID 58 (E): N 118.500 118.500 116.292 2.208 RESID 58 (E): HA 4.780 4.780 4.599 0.181 RESID 58 (E): C 177.500 177.500 177.647 -0.147 RESID 58 (E): CA 53.800 53.800 55.556 -1.756 RESID 58 (E): CB 30.500 30.500 31.136 -0.636 RESID 58 (E): H 9.530 9.530 8.047 1.483 RESID 59 (V): N 125.200 125.200 122.153 3.047 RESID 59 (V): HA 3.530 3.530 4.016 -0.486 RESID 59 (V): C 177.600 177.600 176.919 0.681 RESID 59 (V): CA 66.100 66.100 65.053 1.047 RESID 59 (V): CB 31.700 31.700 32.542 -0.842 RESID 59 (V): H 8.650 8.650 8.509 0.141 RESID 60 (D): N 118.500 118.500 120.865 -2.365 RESID 60 (D): HA 4.220 4.220 4.400 -0.180 RESID 60 (D): C 178.300 178.300 177.456 0.844 RESID 60 (D): CA 57.600 57.600 57.645 -0.045 RESID 60 (D): CB 40.500 40.500 40.744 -0.244 RESID 60 (D): H 8.970 8.970 8.598 0.372 RESID 61 (D): N 119.900 119.900 119.632 0.268 RESID 61 (D): HA 4.360 4.360 4.437 -0.077 RESID 61 (D): C 176.800 176.800 178.234 -1.434 RESID 61 (D): CA 56.900 56.900 57.274 -0.374 RESID 61 (D): CB 39.800 39.800 40.470 -0.670 RESID 61 (D): H 6.920 6.920 8.643 -1.723 RESID 62 (A): N 122.700 122.700 122.377 0.323 RESID 62 (A): HA 3.380 3.380 3.383 -0.003 RESID 62 (A): C 171.600 171.600 179.335 -7.735 RESID 62 (A): CA 55.100 55.100 55.041 0.059 RESID 62 (A): CB 18.200 18.200 18.265 -0.065 RESID 62 (A): H 6.910 6.910 7.651 -0.741 RESID 63 (K): N 116.200 116.200 118.455 -2.255 RESID 63 (K): HA 4.190 4.190 3.873 0.317 RESID 63 (K): C 179.200 179.200 179.097 0.103 RESID 63 (K): CA 59.300 59.300 59.585 -0.285 RESID 63 (K): CB 32.600 32.600 31.849 0.751 RESID 63 (K): H 8.020 8.020 7.792 0.228 RESID 64 (H): N 117.400 117.400 117.388 0.012 RESID 64 (H): HA 4.310 4.310 4.314 -0.004 RESID 64 (H): CA 58.000 58.000 59.110 -1.110 RESID 64 (H): CB 29.100 29.100 29.906 -0.806 RESID 64 (H): H 7.460 7.460 7.492 -0.032 RESID 65 (A): N 123.700 123.700 122.437 1.263 RESID 65 (A): HA 2.170 2.170 3.929 -1.759 RESID 65 (A): C 178.700 178.700 179.054 -0.354 RESID 65 (A): CA 54.800 54.800 54.734 0.066 RESID 65 (A): CB 19.400 19.400 18.734 0.666 RESID 65 (A): H 8.190 8.190 7.710 0.480 RESID 66 (L): N 119.800 119.800 118.914 0.886 RESID 66 (L): HA 3.430 3.430 4.128 -0.698 RESID 66 (L): C 178.700 178.700 178.900 -0.200 RESID 66 (L): CA 59.700 59.700 57.671 2.029 RESID 66 (L): CB 41.100 41.100 41.721 -0.621 RESID 66 (L): H 8.340 8.340 7.567 0.773 RESID 67 (Y): N 116.200 116.200 119.694 -3.494 RESID 67 (Y): HA 4.010 4.010 4.220 -0.210 RESID 67 (Y): C 177.700 177.700 176.768 0.932 RESID 67 (Y): CA 60.500 60.500 61.155 -0.655 RESID 67 (Y): CB 38.100 38.100 38.367 -0.267 RESID 67 (Y): H 7.760 7.760 7.835 -0.075 RESID 68 (N): N 113.900 113.900 114.468 -0.568 RESID 68 (N): HA 4.430 4.430 4.537 -0.107 RESID 68 (N): C 176.400 176.400 175.780 0.620 RESID 68 (N): CA 55.600 55.600 54.164 1.436 RESID 68 (N): CB 41.400 41.400 38.387 3.013 RESID 68 (N): H 7.480 7.480 7.798 -0.318 RESID 69 (M): N 114.900 114.900 116.116 -1.216 RESID 69 (M): HA 4.760 4.760 4.606 0.154 RESID 69 (M): C 177.000 177.000 176.954 0.046 RESID 69 (M): CA 53.500 53.500 54.197 -0.697 RESID 69 (M): CB 31.100 31.100 32.762 -1.662 RESID 69 (M): H 8.310 8.310 7.591 0.719 RESID 70 (N): N 117.700 117.700 119.727 -2.027 RESID 70 (N): HA 4.370 4.370 4.561 -0.191 RESID 70 (N): C 176.400 176.400 175.683 0.717 RESID 70 (N): CA 56.100 56.100 55.680 0.420 RESID 70 (N): CB 38.700 38.700 37.493 1.207 RESID 70 (N): H 7.660 7.660 8.144 -0.484 RESID 71 (N): N 121.500 121.500 115.726 5.774 RESID 71 (N): HA 4.510 4.510 4.665 -0.155 RESID 71 (N): C 173.300 173.300 174.549 -1.249 RESID 71 (N): CA 55.800 55.800 53.173 2.627 RESID 71 (N): CB 38.200 38.200 38.365 -0.165 RESID 71 (N): H 8.600 8.600 8.316 0.284 RESID 72 (F): N 122.300 122.300 122.320 -0.020 RESID 72 (F): HA 4.190 4.190 4.577 -0.387 RESID 72 (F): C 174.100 174.100 174.028 0.072 RESID 72 (F): CA 58.700 58.700 56.730 1.970 RESID 72 (F): CB 41.300 41.300 40.661 0.639 RESID 72 (F): H 7.870 7.870 7.489 0.381 RESID 73 (E): N 126.100 126.100 127.615 -1.515 RESID 73 (E): HA 4.230 4.230 4.375 -0.145 RESID 73 (E): C 173.000 173.000 174.348 -1.348 RESID 73 (E): CA 55.600 55.600 54.682 0.918 RESID 73 (E): CB 30.300 30.300 31.280 -0.981 RESID 73 (E): H 7.690 7.690 8.325 -0.635 RESID 74 (L): N 128.900 128.900 125.185 3.715 RESID 74 (L): HA 4.520 4.520 4.233 0.287 RESID 74 (L): C 175.500 175.500 175.987 -0.487 RESID 74 (L): CA 53.300 53.300 54.306 -1.006 RESID 74 (L): CB 44.600 44.600 43.071 1.529 RESID 74 (L): H 8.620 8.620 8.470 0.150 RESID 75 (N): N 126.800 126.800 125.170 1.630 RESID 75 (N): HA 4.210 4.210 4.418 -0.208 RESID 75 (N): C 175.600 175.600 175.262 0.338 RESID 75 (N): CA 53.900 53.900 53.487 0.413 RESID 75 (N): CB 36.900 36.900 36.604 0.296 RESID 75 (N): H 9.520 9.520 9.261 0.259 RESID 76 (G): N 102.300 102.300 101.964 0.336 RESID 76 (G): C 173.600 173.600 173.651 -0.051 RESID 76 (G): CA 45.300 45.300 45.420 -0.120 RESID 76 (G): H 8.500 8.500 8.594 -0.094 RESID 77 (K): N 120.800 120.800 118.932 1.868 RESID 77 (K): HA 4.570 4.570 4.577 -0.007 RESID 77 (K): C 175.100 175.100 174.614 0.486 RESID 77 (K): CA 54.200 54.200 54.665 -0.465 RESID 77 (K): CB 34.500 34.500 34.831 -0.331 RESID 77 (K): H 7.580 7.580 7.380 0.200 RESID 78 (R): N 123.300 123.300 123.738 -0.438 RESID 78 (R): HA 4.480 4.480 4.506 -0.026 RESID 78 (R): C 176.600 176.600 175.469 1.131 RESID 78 (R): CA 55.300 55.300 54.694 0.606 RESID 78 (R): CB 30.300 30.300 30.606 -0.306 RESID 78 (R): H 8.580 8.580 8.409 0.171 RESID 79 (I): N 120.100 120.100 123.389 -3.289 RESID 79 (I): HA 4.700 4.700 4.489 0.211 RESID 79 (I): C 175.200 175.200 175.218 -0.018 RESID 79 (I): CA 60.000 60.000 60.236 -0.236 RESID 79 (I): CB 39.400 39.400 39.181 0.219 RESID 79 (I): H 8.450 8.450 8.481 -0.031 RESID 80 (H): N 119.900 119.900 125.675 -5.775 RESID 80 (H): HA 5.190 5.190 4.795 0.395 RESID 80 (H): C 173.600 173.600 174.404 -0.804 RESID 80 (H): CA 53.800 53.800 55.325 -1.525 RESID 80 (H): CB 31.300 31.300 31.385 -0.085 RESID 80 (H): H 8.580 8.580 8.023 0.557 RESID 81 (V): N 123.800 123.800 125.327 -1.527 RESID 81 (V): HA 5.280 5.280 5.195 0.085 RESID 81 (V): C 173.600 173.600 174.515 -0.915 RESID 81 (V): CA 60.200 60.200 61.245 -1.045 RESID 81 (V): CB 35.000 35.000 33.538 1.462 RESID 81 (V): H 8.650 8.650 8.739 -0.089 RESID 82 (N): N 121.100 121.100 125.058 -3.958 RESID 82 (N): HA 4.750 4.750 5.037 -0.287 RESID 82 (N): C 174.000 174.000 172.642 1.358 RESID 82 (N): CA 51.900 51.900 52.541 -0.641 RESID 82 (N): CB 42.900 42.900 42.775 0.125 RESID 82 (N): H 8.890 8.890 8.362 0.528 RESID 83 (Y): N 120.400 120.400 120.681 -0.281 RESID 83 (Y): HA 4.800 4.800 4.810 -0.010 RESID 83 (Y): C 177.100 177.100 175.086 2.014 RESID 83 (Y): CA 59.400 59.400 58.051 1.349 RESID 83 (Y): CB 38.700 38.700 39.592 -0.892 RESID 83 (Y): H 8.480 8.480 8.630 -0.150 RESID 84 (S): N 118.000 118.000 119.119 -1.119 RESID 84 (S): HA 4.520 4.520 4.365 0.155 RESID 84 (S): C 174.100 174.100 172.685 1.415 RESID 84 (S): CA 57.700 57.700 56.230 1.470 RESID 84 (S): CB 64.300 64.300 65.317 -1.017 RESID 84 (S): H 9.040 9.040 7.596 1.444 RESID 85 (K): N 125.300 125.300 119.971 5.329 RESID 85 (K): HA 4.440 4.440 4.317 0.123 RESID 85 (K): C 175.600 175.600 175.579 0.021 RESID 85 (K): CA 56.300 56.300 55.474 0.826 RESID 85 (K): CB 33.700 33.700 33.414 0.285 RESID 85 (K): H 8.410 8.410 8.225 0.185 N HA C CA CB H RESID 0 (H): 1.688 -0.099 1.297 -0.155 -1.818 0.673 RESID 1 (M): -1.400 -0.224 0.097 0.606 -0.336 -0.010 RESID 2 (S): -4.326 -0.314 0.775 0.340 0.132 -0.321 RESID 3 (D): -3.162 -0.281 1.400 0.780 0.137 -0.417 RESID 4 (N): -2.683 -0.117 0.685 1.367 -0.031 0.224 RESID 5 (N): 1.569 -0.008 -0.804 0.426 1.223 -0.054 RESID 6 (A): -1.376 -1.256 0.261 -0.409 1.482 0.114 RESID 7 (T): -6.260 0.040 -3.370 -1.599 -0.053 -0.860 RESID 8 (D): -7.961 0.186 0.259 -2.308 -0.450 -0.572 RESID 9 (I): -1.006 0.468 0.701 -0.099 0.509 0.386 RESID 10 (L): -2.059 0.091 0.767 -1.318 -1.669 1.087 RESID 11 (F): -3.390 -0.084 -0.298 -0.154 0.679 0.692 RESID 12 (V): -0.687 -0.014 -1.354 0.016 1.839 0.676 RESID 13 (G): 0.524 ----- 0.306 0.297 ----- 1.798 RESID 14 (G): -1.310 ----- 1.453 1.070 ----- 0.166 RESID 15 (I): -4.732 -0.409 0.909 1.777 -0.815 -0.329 RESID 16 (D): 2.065 -0.031 0.398 0.422 -0.332 -0.219 RESID 17 (E): -0.671 -0.081 0.390 0.967 0.672 0.172 RESID 18 (T): -3.933 -0.227 0.875 1.521 0.599 1.024 RESID 19 (I): 3.395 -0.430 0.173 0.752 -3.181 -0.354 RESID 20 (D): 2.136 -0.171 -2.007 -1.073 -0.411 -0.649 RESID 21 (E): -3.583 -0.299 -0.283 0.766 -0.362 0.387 RESID 22 (K): 2.599 -0.026 -0.157 0.256 0.430 -0.544 RESID 23 (S): -0.788 -0.030 1.447 0.538 0.454 -0.106 RESID 24 (L): -2.929 -0.102 0.039 0.765 0.601 0.323 RESID 25 (Y): 1.953 -0.439 1.385 1.671 -0.476 1.494 RESID 26 (D): 0.464 -0.309 -0.914 0.199 -1.242 0.715 RESID 27 (I): -4.888 0.079 -0.074 -1.592 0.721 -0.395 RESID 28 (F): -0.421 -0.286 2.955 3.501 -1.625 0.610 RESID 29 (S): 7.034 -0.268 0.294 2.249 -0.469 1.167 RESID 30 (S): -1.263 -0.318 -0.580 -0.405 -0.738 -0.693 RESID 31 (F): -6.172 -0.291 -2.051 -0.326 -1.028 -0.913 RESID 32 (G): -2.399 ----- -1.191 -0.145 ----- -0.354 RESID 33 (D): -10.637 0.075 2.248 -0.005 -1.635 -0.329 RESID 34 (I): 7.023 -0.304 0.010 1.741 0.742 0.646 RESID 35 (R): 0.872 0.004 -0.594 -0.386 0.645 0.709 RESID 36 (N): -0.802 -0.161 -1.026 0.438 1.583 -0.474 RESID 37 (I): -0.794 0.254 -1.588 -0.272 1.423 -0.479 RESID 38 (E): -2.077 0.008 0.571 -1.057 2.389 0.295 RESID 39 (V): -0.701 ----- ----- -0.364 -0.381 0.570 RESID 40 (P): ----- -0.126 1.047 0.360 0.337 ----- RESID 41 (L): -1.755 -0.239 2.016 -0.354 -1.674 0.393 RESID 42 (N): 1.388 -0.370 0.398 0.800 -1.387 0.302 RESID 43 (M): 2.123 -0.251 0.221 -0.257 -0.754 0.160 RESID 44 (T): 0.850 -0.149 0.448 1.618 -0.750 0.530 RESID 45 (T): -1.254 -0.282 1.225 0.271 0.382 -0.055 RESID 46 (K): -4.147 -0.176 -0.650 0.230 -1.838 0.452 RESID 47 (K): -0.490 0.555 -0.659 -2.752 2.548 0.230 RESID 48 (N): -2.243 -0.134 -1.180 1.541 -1.482 -0.025 RESID 49 (R): -0.151 0.332 1.080 -1.025 4.374 0.453 RESID 50 (G): 2.302 ----- -0.042 0.378 ----- 0.057 RESID 51 (F): -2.898 0.763 -0.090 -1.174 1.999 -0.386 RESID 52 (A): -4.837 0.637 -0.584 -0.938 3.406 1.223 RESID 53 (F): -4.486 0.921 1.137 0.031 1.104 0.910 RESID 54 (V): 0.637 -0.222 -1.158 -0.274 -0.252 0.610 RESID 55 (E): -0.608 0.254 0.414 -1.047 -0.501 0.716 RESID 56 (Y): 3.113 0.123 -0.680 0.609 0.653 0.537 RESID 57 (V): 1.646 -0.328 0.971 1.677 -0.349 -0.148 RESID 58 (E): 2.208 0.181 -0.147 -1.756 -0.636 1.483 RESID 59 (V): 3.047 -0.486 0.681 1.047 -0.842 0.141 RESID 60 (D): -2.365 -0.180 0.844 -0.045 -0.244 0.372 RESID 61 (D): 0.268 -0.077 -1.434 -0.374 -0.670 -1.723 RESID 62 (A): 0.323 -0.003 -7.735 0.059 -0.065 -0.741 RESID 63 (K): -2.255 0.317 0.103 -0.285 0.751 0.228 RESID 64 (H): 0.012 -0.004 ----- -1.110 -0.806 -0.032 RESID 65 (A): 1.263 -1.759 -0.354 0.066 0.666 0.480 RESID 66 (L): 0.886 -0.698 -0.200 2.029 -0.621 0.773 RESID 67 (Y): -3.494 -0.210 0.932 -0.655 -0.267 -0.075 RESID 68 (N): -0.568 -0.107 0.620 1.436 3.013 -0.318 RESID 69 (M): -1.216 0.154 0.046 -0.697 -1.662 0.719 RESID 70 (N): -2.027 -0.191 0.717 0.420 1.207 -0.484 RESID 71 (N): 5.774 -0.155 -1.249 2.627 -0.165 0.284 RESID 72 (F): -0.020 -0.387 0.072 1.970 0.639 0.381 RESID 73 (E): -1.515 -0.145 -1.348 0.918 -0.981 -0.635 RESID 74 (L): 3.715 0.287 -0.487 -1.006 1.529 0.150 RESID 75 (N): 1.630 -0.208 0.338 0.413 0.296 0.259 RESID 76 (G): 0.336 ----- -0.051 -0.120 ----- -0.094 RESID 77 (K): 1.868 -0.007 0.486 -0.465 -0.331 0.200 RESID 78 (R): -0.438 -0.026 1.131 0.606 -0.306 0.171 RESID 79 (I): -3.289 0.211 -0.018 -0.236 0.219 -0.031 RESID 80 (H): -5.775 0.395 -0.804 -1.525 -0.085 0.557 RESID 81 (V): -1.527 0.085 -0.915 -1.045 1.462 -0.089 RESID 82 (N): -3.958 -0.287 1.358 -0.641 0.125 0.528 RESID 83 (Y): -0.281 -0.010 2.014 1.349 -0.892 -0.150 RESID 84 (S): -1.119 0.155 1.415 1.470 -1.017 1.444 RESID 85 (K): 5.329 0.123 0.021 0.826 0.285 0.185 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 86 Average Difference: 0.772 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 91 Average Difference: 0.060 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.362 ppm Count: 85 Average Difference: -0.011 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 87 Average Difference: -0.178 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 82 Average Difference: -0.061 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 86 Average Difference: -0.183 +/- 0.601 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 113.513 2.087 RESID -1 (S): HA 4.410 4.410 4.801 -0.391 RESID -1 (S): C 172.000 172.000 174.072 -2.072 RESID -1 (S): CA 58.200 58.200 58.803 -0.603 RESID -1 (S): CB 63.900 63.900 65.222 -1.322 RESID -1 (S): H 8.670 8.670 8.525 0.144 RESID 0 (H): N 121.200 121.200 119.290 1.910 RESID 0 (H): HA 4.590 4.590 4.643 -0.053 RESID 0 (H): C 174.800 174.800 174.704 0.096 RESID 0 (H): CA 56.100 56.100 55.645 0.455 RESID 0 (H): CB 29.900 29.900 31.963 -2.063 RESID 0 (H): H 8.730 8.730 7.969 0.761 RESID 1 (M): N 121.800 121.800 121.181 0.619 RESID 1 (M): HA 4.370 4.370 4.165 0.205 RESID 1 (M): C 176.300 176.300 174.262 2.038 RESID 1 (M): CA 55.700 55.700 56.118 -0.418 RESID 1 (M): CB 32.800 32.800 31.395 1.405 RESID 1 (M): H 8.450 8.450 8.405 0.045 RESID 2 (S): N 116.700 116.700 116.274 0.426 RESID 2 (S): HA 4.370 4.370 4.535 -0.165 RESID 2 (S): C 174.200 174.200 172.998 1.202 RESID 2 (S): CA 58.400 58.400 58.412 -0.012 RESID 2 (S): CB 63.800 63.800 63.818 -0.018 RESID 2 (S): H 8.410 8.410 7.545 0.865 RESID 3 (D): N 122.100 122.100 124.963 -2.863 RESID 3 (D): HA 4.550 4.550 4.598 -0.048 RESID 3 (D): C 176.100 176.100 174.562 1.538 RESID 3 (D): CA 54.500 54.500 54.724 -0.224 RESID 3 (D): CB 41.200 41.200 40.914 0.286 RESID 3 (D): H 8.340 8.340 8.472 -0.132 RESID 4 (N): N 119.100 119.100 116.821 2.279 RESID 4 (N): HA 4.580 4.580 4.734 -0.154 RESID 4 (N): C 174.900 174.900 174.238 0.662 RESID 4 (N): CA 53.700 53.700 52.507 1.193 RESID 4 (N): CB 38.900 38.900 39.151 -0.251 RESID 4 (N): H 8.420 8.420 7.861 0.559 RESID 5 (N): N 118.400 118.400 116.920 1.480 RESID 5 (N): HA 4.540 4.540 4.569 -0.029 RESID 5 (N): C 173.900 173.900 174.673 -0.773 RESID 5 (N): CA 53.200 53.200 53.771 -0.571 RESID 5 (N): CB 38.700 38.700 38.351 0.349 RESID 5 (N): H 8.340 8.340 8.529 -0.189 RESID 6 (A): N 122.100 122.100 119.406 2.694 RESID 6 (A): HA 2.740 2.740 3.717 -0.977 RESID 6 (A): C 177.000 177.000 176.353 0.647 RESID 6 (A): CA 52.300 52.300 52.412 -0.112 RESID 6 (A): CB 20.000 20.000 18.643 1.357 RESID 6 (A): H 7.590 7.590 7.468 0.122 RESID 7 (T): N 112.700 112.700 118.791 -6.091 RESID 7 (T): HA 4.390 4.390 4.413 -0.023 RESID 7 (T): C 171.700 171.700 175.218 -3.518 RESID 7 (T): CA 59.800 59.800 60.788 -0.988 RESID 7 (T): CB 70.600 70.600 70.162 0.438 RESID 7 (T): H 6.840 6.840 8.127 -1.287 RESID 8 (D): N 114.600 114.600 122.700 -8.100 RESID 8 (D): HA 4.490 4.490 4.285 0.205 RESID 8 (D): C 174.300 174.300 174.297 0.003 RESID 8 (D): CA 53.500 53.500 55.807 -2.307 RESID 8 (D): CB 39.800 39.800 39.957 -0.157 RESID 8 (D): H 8.170 8.170 8.807 -0.637 RESID 9 (I): N 117.800 117.800 118.725 -0.925 RESID 9 (I): HA 4.810 4.810 5.131 -0.321 RESID 9 (I): C 174.700 174.700 174.394 0.306 RESID 9 (I): CA 60.600 60.600 60.235 0.365 RESID 9 (I): CB 40.300 40.300 40.665 -0.365 RESID 9 (I): H 7.890 7.890 7.539 0.351 RESID 10 (L): N 125.300 125.300 127.546 -2.246 RESID 10 (L): HA 4.960 4.960 4.907 0.053 RESID 10 (L): C 176.100 176.100 175.330 0.770 RESID 10 (L): CA 52.900 52.900 54.012 -1.112 RESID 10 (L): CB 43.100 43.100 44.510 -1.410 RESID 10 (L): H 9.370 9.370 8.209 1.161 RESID 11 (F): N 124.300 124.300 127.977 -3.677 RESID 11 (F): HA 4.670 4.670 4.747 -0.077 RESID 11 (F): C 173.400 173.400 173.795 -0.395 RESID 11 (F): CA 57.000 57.000 57.217 -0.217 RESID 11 (F): CB 40.700 40.700 39.967 0.733 RESID 11 (F): H 9.310 9.310 8.723 0.587 RESID 12 (V): N 128.300 128.300 128.771 -0.471 RESID 12 (V): HA 4.420 4.420 4.351 0.069 RESID 12 (V): C 173.900 173.900 175.257 -1.357 RESID 12 (V): CA 60.200 60.200 60.272 -0.072 RESID 12 (V): CB 33.100 33.100 31.063 2.037 RESID 12 (V): H 8.380 8.380 7.717 0.663 RESID 13 (G): N 111.800 111.800 111.376 0.424 RESID 13 (G): C 173.800 173.800 173.901 -0.101 RESID 13 (G): CA 43.400 43.400 43.046 0.354 RESID 13 (G): H 9.150 9.150 7.336 1.814 RESID 14 (G): N 107.600 107.600 107.944 -0.344 RESID 14 (G): C 175.400 175.400 174.116 1.284 RESID 14 (G): CA 45.800 45.800 44.974 0.826 RESID 14 (G): H 8.260 8.260 8.372 -0.112 RESID 15 (I): N 111.100 111.100 115.552 -4.452 RESID 15 (I): HA 4.040 4.040 4.424 -0.384 RESID 15 (I): C 175.500 175.500 174.590 0.910 RESID 15 (I): CA 60.500 60.500 58.937 1.563 RESID 15 (I): CB 38.500 38.500 39.349 -0.849 RESID 15 (I): H 6.930 6.930 7.143 -0.213 RESID 16 (D): N 122.800 122.800 122.863 -0.063 RESID 16 (D): HA 4.580 4.580 4.450 0.130 RESID 16 (D): C 177.200 177.200 176.791 0.409 RESID 16 (D): CA 53.700 53.700 54.423 -0.723 RESID 16 (D): CB 42.500 42.500 42.331 0.169 RESID 16 (D): H 8.320 8.320 8.560 -0.240 RESID 17 (E): N 119.600 119.600 117.853 1.747 RESID 17 (E): HA 4.140 4.140 4.308 -0.168 RESID 17 (E): C 176.800 176.800 176.181 0.619 RESID 17 (E): CA 58.600 58.600 57.230 1.370 RESID 17 (E): CB 29.800 29.800 29.188 0.612 RESID 17 (E): H 8.830 8.830 8.639 0.191 RESID 18 (T): N 111.300 111.300 115.674 -4.374 RESID 18 (T): HA 4.250 4.250 4.446 -0.196 RESID 18 (T): C 175.200 175.200 173.795 1.405 RESID 18 (T): CA 62.600 62.600 61.185 1.415 RESID 18 (T): CB 69.600 69.600 69.254 0.346 RESID 18 (T): H 8.740 8.740 8.046 0.694 RESID 19 (I): N 123.300 123.300 116.966 6.334 RESID 19 (I): HA 3.880 3.880 4.426 -0.546 RESID 19 (I): C 174.300 174.300 174.327 -0.027 RESID 19 (I): CA 59.900 59.900 58.377 1.524 RESID 19 (I): CB 35.600 35.600 38.939 -3.339 RESID 19 (I): H 7.220 7.220 7.302 -0.082 RESID 20 (D): N 125.600 125.600 120.754 4.846 RESID 20 (D): HA 4.640 4.640 4.752 -0.112 RESID 20 (D): C 175.300 175.300 176.505 -1.205 RESID 20 (D): CA 51.500 51.500 53.069 -1.569 RESID 20 (D): CB 43.000 43.000 43.656 -0.656 RESID 20 (D): H 7.790 7.790 7.834 -0.044 RESID 21 (E): N 118.400 118.400 121.480 -3.080 RESID 21 (E): HA 3.630 3.630 3.969 -0.339 RESID 21 (E): C 177.900 177.900 178.220 -0.320 RESID 21 (E): CA 60.900 60.900 59.953 0.948 RESID 21 (E): CB 29.200 29.200 29.832 -0.632 RESID 21 (E): H 9.220 9.220 8.996 0.224 RESID 22 (K): N 119.700 119.700 117.939 1.761 RESID 22 (K): HA 4.060 4.060 4.220 -0.160 RESID 22 (K): C 178.500 178.500 178.975 -0.475 RESID 22 (K): CA 59.300 59.300 58.650 0.650 RESID 22 (K): CB 31.800 31.800 31.690 0.110 RESID 22 (K): H 8.040 8.040 8.220 -0.180 RESID 23 (S): N 114.900 114.900 116.307 -1.407 RESID 23 (S): HA 4.300 4.300 4.247 0.053 RESID 23 (S): C 177.600 177.600 176.422 1.178 RESID 23 (S): CA 61.800 61.800 61.165 0.635 RESID 23 (S): CB 62.900 62.900 62.845 0.055 RESID 23 (S): H 8.240 8.240 8.019 0.221 RESID 24 (L): N 118.800 118.800 121.635 -2.835 RESID 24 (L): HA 4.180 4.180 4.136 0.044 RESID 24 (L): C 178.700 178.700 178.786 -0.086 RESID 24 (L): CA 57.300 57.300 57.004 0.296 RESID 24 (L): CB 42.100 42.100 41.542 0.558 RESID 24 (L): H 7.750 7.750 7.506 0.244 RESID 25 (Y): N 123.200 123.200 121.395 1.805 RESID 25 (Y): HA 3.630 3.630 4.065 -0.435 RESID 25 (Y): C 178.600 178.600 177.158 1.442 RESID 25 (Y): CA 63.200 63.200 60.661 2.539 RESID 25 (Y): CB 38.200 38.200 38.257 -0.057 RESID 25 (Y): H 8.970 8.970 7.588 1.382 RESID 26 (D): N 119.800 119.800 118.001 1.799 RESID 26 (D): HA 4.270 4.270 4.519 -0.249 RESID 26 (D): C 177.900 177.900 178.134 -0.234 RESID 26 (D): CA 57.700 57.700 57.665 0.035 RESID 26 (D): CB 40.000 40.000 40.796 -0.796 RESID 26 (D): H 8.510 8.510 7.835 0.675 RESID 27 (I): N 114.700 114.700 118.351 -3.651 RESID 27 (I): HA 3.960 3.960 3.941 0.019 RESID 27 (I): C 177.700 177.700 177.769 -0.069 RESID 27 (I): CA 63.300 63.300 64.568 -1.268 RESID 27 (I): CB 39.000 39.000 38.432 0.568 RESID 27 (I): H 7.320 7.320 7.520 -0.200 RESID 28 (F): N 116.900 116.900 117.763 -0.863 RESID 28 (F): HA 4.370 4.370 4.509 -0.139 RESID 28 (F): C 179.900 179.900 176.842 3.058 RESID 28 (F): CA 62.300 62.300 59.544 2.756 RESID 28 (F): CB 37.300 37.300 38.545 -1.246 RESID 28 (F): H 8.650 8.650 7.927 0.723 RESID 29 (S): N 120.100 120.100 112.457 7.643 RESID 29 (S): HA 4.410 4.410 4.782 -0.372 RESID 29 (S): C 175.600 175.600 175.378 0.222 RESID 29 (S): CA 61.300 61.300 58.907 2.393 RESID 29 (S): CB 62.200 62.200 63.312 -1.112 RESID 29 (S): H 8.880 8.880 7.784 1.096 RESID 30 (S): N 116.200 116.200 117.434 -1.234 RESID 30 (S): HA 3.940 3.940 4.295 -0.355 RESID 30 (S): C 174.900 174.900 175.443 -0.543 RESID 30 (S): CA 60.400 60.400 60.857 -0.457 RESID 30 (S): CB 62.400 62.400 63.311 -0.911 RESID 30 (S): H 7.270 7.270 8.096 -0.826 RESID 31 (F): N 115.600 115.600 121.970 -6.370 RESID 31 (F): HA 4.280 4.280 4.607 -0.327 RESID 31 (F): C 174.100 174.100 176.288 -2.188 RESID 31 (F): CA 58.900 58.900 59.080 -0.180 RESID 31 (F): CB 39.300 39.300 40.244 -0.944 RESID 31 (F): H 6.980 6.980 7.973 -0.993 RESID 32 (G): N 104.900 104.900 107.326 -2.426 RESID 32 (G): C 171.600 171.600 173.028 -1.428 RESID 32 (G): CA 44.300 44.300 44.620 -0.320 RESID 32 (G): H 7.300 7.300 7.662 -0.362 RESID 33 (D): N 116.100 116.100 126.073 -9.973 RESID 33 (D): HA 4.510 4.510 4.524 -0.014 RESID 33 (D): C 176.800 176.800 174.570 2.230 RESID 33 (D): CA 55.400 55.400 55.695 -0.295 RESID 33 (D): CB 40.600 40.600 42.434 -1.834 RESID 33 (D): H 8.120 8.120 8.320 -0.200 RESID 34 (I): N 126.400 126.400 118.958 7.442 RESID 34 (I): HA 3.850 3.850 4.108 -0.258 RESID 34 (I): C 176.200 176.200 176.359 -0.159 RESID 34 (I): CA 60.200 60.200 58.284 1.916 RESID 34 (I): CB 39.900 39.900 38.826 1.074 RESID 34 (I): H 8.670 8.670 8.172 0.498 RESID 35 (R): N 128.900 128.900 127.443 1.457 RESID 35 (R): HA 4.160 4.160 4.154 0.006 RESID 35 (R): C 175.600 175.600 176.241 -0.641 RESID 35 (R): CA 57.500 57.500 57.724 -0.224 RESID 35 (R): CB 31.700 31.700 31.053 0.647 RESID 35 (R): H 9.320 9.320 8.609 0.711 RESID 36 (N): N 114.300 114.300 115.408 -1.108 RESID 36 (N): HA 4.710 4.710 4.783 -0.073 RESID 36 (N): C 172.000 172.000 172.987 -0.987 RESID 36 (N): CA 53.500 53.500 53.464 0.036 RESID 36 (N): CB 42.600 42.600 40.628 1.972 RESID 36 (N): H 7.620 7.620 8.069 -0.449 RESID 37 (I): N 122.700 122.700 123.480 -0.780 RESID 37 (I): HA 4.770 4.770 4.519 0.251 RESID 37 (I): C 173.300 173.300 174.899 -1.599 RESID 37 (I): CA 60.600 60.600 60.690 -0.090 RESID 37 (I): CB 41.200 41.200 39.545 1.655 RESID 37 (I): H 8.030 8.030 8.468 -0.438 RESID 38 (E): N 126.700 126.700 128.727 -2.027 RESID 38 (E): HA 4.660 4.660 4.641 0.019 RESID 38 (E): C 174.800 174.800 174.197 0.603 RESID 38 (E): CA 54.400 54.400 55.390 -0.990 RESID 38 (E): CB 33.400 33.400 31.038 2.362 RESID 38 (E): H 8.870 8.870 8.515 0.355 RESID 39 (V): N 126.400 126.400 127.437 -1.037 RESID 39 (V): CA 58.700 58.700 58.947 -0.247 RESID 39 (V): CB 32.600 32.600 32.897 -0.297 RESID 39 (V): H 8.970 8.970 8.334 0.636 RESID 40 (P): HA 4.230 4.230 4.362 -0.132 RESID 40 (P): C 176.300 176.300 175.263 1.037 RESID 40 (P): CA 63.300 63.300 62.905 0.395 RESID 40 (P): CB 32.500 32.500 32.241 0.259 RESID 41 (L): N 120.700 120.700 122.302 -1.602 RESID 41 (L): HA 4.520 4.520 4.778 -0.258 RESID 41 (L): C 177.900 177.900 175.846 2.054 RESID 41 (L): CA 53.100 53.100 53.449 -0.349 RESID 41 (L): CB 44.300 44.300 46.379 -2.079 RESID 41 (L): H 8.520 8.520 8.095 0.425 RESID 42 (N): N 121.400 121.400 119.912 1.488 RESID 42 (N): HA 4.560 4.560 4.949 -0.389 RESID 42 (N): C 176.700 176.700 176.241 0.459 RESID 42 (N): CA 52.900 52.900 52.070 0.830 RESID 42 (N): CB 39.000 39.000 40.351 -1.351 RESID 42 (N): H 8.740 8.740 8.373 0.367 RESID 43 (M): N 125.500 125.500 123.495 2.005 RESID 43 (M): HA 4.210 4.210 4.510 -0.300 RESID 43 (M): C 177.200 177.200 176.733 0.467 RESID 43 (M): CA 57.100 57.100 56.869 0.231 RESID 43 (M): CB 31.600 31.600 32.060 -0.460 RESID 43 (M): H 9.080 9.080 8.905 0.175 RESID 44 (T): N 114.400 114.400 113.790 0.610 RESID 44 (T): HA 4.160 4.160 4.368 -0.208 RESID 44 (T): C 175.900 175.900 175.706 0.194 RESID 44 (T): CA 65.200 65.200 63.986 1.214 RESID 44 (T): CB 68.700 68.700 69.248 -0.548 RESID 44 (T): H 8.590 8.590 7.979 0.611 RESID 45 (T): N 110.300 110.300 111.409 -1.109 RESID 45 (T): HA 4.160 4.160 4.411 -0.251 RESID 45 (T): C 175.500 175.500 174.247 1.253 RESID 45 (T): CA 62.000 62.000 61.478 0.522 RESID 45 (T): CB 70.000 70.000 69.814 0.186 RESID 45 (T): H 7.610 7.610 7.601 0.009 RESID 46 (K): N 115.700 115.700 119.714 -4.014 RESID 46 (K): HA 3.720 3.720 3.920 -0.200 RESID 46 (K): C 174.600 174.600 175.413 -0.813 RESID 46 (K): CA 57.600 57.600 57.385 0.215 RESID 46 (K): CB 28.900 28.900 30.721 -1.821 RESID 46 (K): H 8.460 8.460 8.036 0.424 RESID 47 (K): N 117.100 117.100 117.867 -0.767 RESID 47 (K): HA 4.680 4.680 4.136 0.544 RESID 47 (K): C 176.300 176.300 176.866 -0.566 RESID 47 (K): CA 54.000 54.000 56.872 -2.872 RESID 47 (K): CB 35.100 35.100 32.660 2.440 RESID 47 (K): H 7.610 7.610 7.368 0.242 RESID 48 (N): N 117.700 117.700 119.414 -1.714 RESID 48 (N): HA 4.700 4.700 4.828 -0.128 RESID 48 (N): C 174.000 174.000 175.250 -1.250 RESID 48 (N): CA 53.600 53.600 52.074 1.526 RESID 48 (N): CB 37.700 37.700 39.112 -1.412 RESID 48 (N): H 8.740 8.740 8.730 0.010 RESID 49 (R): N 116.800 116.800 117.202 -0.402 RESID 49 (R): HA 4.350 4.350 4.040 0.310 RESID 49 (R): C 177.500 177.500 176.531 0.969 RESID 49 (R): CA 55.600 55.600 56.659 -1.059 RESID 49 (R): CB 31.600 31.600 27.191 4.410 RESID 49 (R): H 8.530 8.530 8.076 0.454 RESID 50 (G): N 108.300 108.300 106.414 1.886 RESID 50 (G): C 173.500 173.500 173.530 -0.030 RESID 50 (G): CA 45.800 45.800 45.377 0.423 RESID 50 (G): H 8.900 8.900 8.845 0.055 RESID 51 (F): N 113.900 113.900 116.548 -2.648 RESID 51 (F): HA 5.470 5.470 4.713 0.757 RESID 51 (F): C 172.000 172.000 172.140 -0.140 RESID 51 (F): CA 55.000 55.000 56.271 -1.271 RESID 51 (F): CB 42.700 42.700 40.542 2.158 RESID 51 (F): H 6.910 6.910 7.383 -0.473 RESID 52 (A): N 120.500 120.500 124.917 -4.417 RESID 52 (A): HA 4.630 4.630 3.947 0.683 RESID 52 (A): C 173.900 173.900 174.430 -0.530 RESID 52 (A): CA 50.200 50.200 51.161 -0.961 RESID 52 (A): CB 25.100 25.100 21.712 3.388 RESID 52 (A): H 8.810 8.810 7.584 1.226 RESID 53 (F): N 115.000 115.000 119.555 -4.555 RESID 53 (F): HA 5.660 5.660 4.826 0.834 RESID 53 (F): C 175.600 175.600 174.782 0.818 RESID 53 (F): CA 56.200 56.200 55.666 0.534 RESID 53 (F): CB 42.400 42.400 41.267 1.133 RESID 53 (F): H 8.730 8.730 7.778 0.952 RESID 54 (V): N 122.300 122.300 121.735 0.565 RESID 54 (V): HA 4.100 4.100 4.267 -0.167 RESID 54 (V): C 173.000 173.000 174.345 -1.345 RESID 54 (V): CA 61.700 61.700 61.534 0.166 RESID 54 (V): CB 34.400 34.400 34.459 -0.059 RESID 54 (V): H 9.060 9.060 8.325 0.735 RESID 55 (E): N 127.300 127.300 126.764 0.536 RESID 55 (E): HA 5.160 5.160 4.796 0.364 RESID 55 (E): C 175.900 175.900 175.746 0.154 RESID 55 (E): CA 54.000 54.000 54.469 -0.469 RESID 55 (E): CB 31.700 31.700 31.228 0.472 RESID 55 (E): H 8.860 8.860 8.320 0.540 RESID 56 (Y): N 127.500 127.500 124.341 3.159 RESID 56 (Y): HA 4.520 4.520 4.503 0.017 RESID 56 (Y): C 175.000 175.000 176.386 -1.386 RESID 56 (Y): CA 59.700 59.700 59.111 0.589 RESID 56 (Y): CB 40.200 40.200 40.133 0.067 RESID 56 (Y): H 9.470 9.470 8.279 1.191 RESID 57 (V): N 119.200 119.200 118.917 0.283 RESID 57 (V): HA 3.570 3.570 4.043 -0.473 RESID 57 (V): C 177.000 177.000 175.014 1.986 RESID 57 (V): CA 66.300 66.300 63.769 2.531 RESID 57 (V): CB 32.000 32.000 32.584 -0.584 RESID 57 (V): H 7.800 7.800 8.629 -0.829 RESID 58 (E): N 118.500 118.500 119.470 -0.970 RESID 58 (E): HA 4.780 4.780 4.597 0.183 RESID 58 (E): C 177.500 177.500 176.494 1.006 RESID 58 (E): CA 53.800 53.800 55.213 -1.413 RESID 58 (E): CB 30.500 30.500 30.667 -0.167 RESID 58 (E): H 9.530 9.530 8.092 1.438 RESID 59 (V): N 125.200 125.200 124.991 0.209 RESID 59 (V): HA 3.530 3.530 3.831 -0.301 RESID 59 (V): C 177.600 177.600 177.011 0.589 RESID 59 (V): CA 66.100 66.100 64.984 1.116 RESID 59 (V): CB 31.700 31.700 32.246 -0.546 RESID 59 (V): H 8.650 8.650 8.666 -0.016 RESID 60 (D): N 118.500 118.500 119.367 -0.867 RESID 60 (D): HA 4.220 4.220 4.442 -0.222 RESID 60 (D): C 178.300 178.300 177.675 0.625 RESID 60 (D): CA 57.600 57.600 57.606 -0.006 RESID 60 (D): CB 40.500 40.500 40.568 -0.068 RESID 60 (D): H 8.970 8.970 8.527 0.443 RESID 61 (D): N 119.900 119.900 119.978 -0.078 RESID 61 (D): HA 4.360 4.360 4.446 -0.086 RESID 61 (D): C 176.800 176.800 178.316 -1.516 RESID 61 (D): CA 56.900 56.900 57.316 -0.416 RESID 61 (D): CB 39.800 39.800 40.459 -0.659 RESID 61 (D): H 6.920 6.920 8.553 -1.633 RESID 62 (A): N 122.700 122.700 122.023 0.677 RESID 62 (A): HA 3.380 3.380 3.284 0.096 RESID 62 (A): C 171.600 171.600 179.165 -7.565 RESID 62 (A): CA 55.100 55.100 54.848 0.252 RESID 62 (A): CB 18.200 18.200 18.219 -0.019 RESID 62 (A): H 6.910 6.910 7.642 -0.732 RESID 63 (K): N 116.200 116.200 118.636 -2.436 RESID 63 (K): HA 4.190 4.190 3.869 0.321 RESID 63 (K): C 179.200 179.200 179.010 0.190 RESID 63 (K): CA 59.300 59.300 59.905 -0.605 RESID 63 (K): CB 32.600 32.600 32.147 0.453 RESID 63 (K): H 8.020 8.020 7.733 0.287 RESID 64 (H): N 117.400 117.400 117.226 0.174 RESID 64 (H): HA 4.310 4.310 4.350 -0.040 RESID 64 (H): CA 58.000 58.000 58.576 -0.576 RESID 64 (H): CB 29.100 29.100 29.800 -0.700 RESID 64 (H): H 7.460 7.460 7.464 -0.004 RESID 65 (A): N 123.700 123.700 121.829 1.871 RESID 65 (A): HA 2.170 2.170 3.957 -1.787 RESID 65 (A): C 178.700 178.700 179.614 -0.914 RESID 65 (A): CA 54.800 54.800 54.707 0.093 RESID 65 (A): CB 19.400 19.400 18.399 1.001 RESID 65 (A): H 8.190 8.190 7.650 0.540 RESID 66 (L): N 119.800 119.800 119.210 0.590 RESID 66 (L): HA 3.430 3.430 4.131 -0.702 RESID 66 (L): C 178.700 178.700 178.878 -0.178 RESID 66 (L): CA 59.700 59.700 57.617 2.083 RESID 66 (L): CB 41.100 41.100 41.720 -0.620 RESID 66 (L): H 8.340 8.340 7.625 0.715 RESID 67 (Y): N 116.200 116.200 119.629 -3.429 RESID 67 (Y): HA 4.010 4.010 4.154 -0.144 RESID 67 (Y): C 177.700 177.700 176.729 0.971 RESID 67 (Y): CA 60.500 60.500 61.641 -1.141 RESID 67 (Y): CB 38.100 38.100 38.370 -0.270 RESID 67 (Y): H 7.760 7.760 7.912 -0.152 RESID 68 (N): N 113.900 113.900 114.751 -0.851 RESID 68 (N): HA 4.430 4.430 4.688 -0.258 RESID 68 (N): C 176.400 176.400 175.681 0.719 RESID 68 (N): CA 55.600 55.600 54.194 1.405 RESID 68 (N): CB 41.400 41.400 38.487 2.913 RESID 68 (N): H 7.480 7.480 7.744 -0.264 RESID 69 (M): N 114.900 114.900 116.652 -1.752 RESID 69 (M): HA 4.760 4.760 4.588 0.172 RESID 69 (M): C 177.000 177.000 177.490 -0.490 RESID 69 (M): CA 53.500 53.500 54.037 -0.537 RESID 69 (M): CB 31.100 31.100 32.428 -1.328 RESID 69 (M): H 8.310 8.310 7.718 0.592 RESID 70 (N): N 117.700 117.700 119.136 -1.436 RESID 70 (N): HA 4.370 4.370 4.632 -0.262 RESID 70 (N): C 176.400 176.400 175.951 0.449 RESID 70 (N): CA 56.100 56.100 55.357 0.743 RESID 70 (N): CB 38.700 38.700 38.064 0.636 RESID 70 (N): H 7.660 7.660 8.107 -0.447 RESID 71 (N): N 121.500 121.500 115.988 5.512 RESID 71 (N): HA 4.510 4.510 4.689 -0.179 RESID 71 (N): C 173.300 173.300 174.113 -0.813 RESID 71 (N): CA 55.800 55.800 52.674 3.126 RESID 71 (N): CB 38.200 38.200 38.081 0.119 RESID 71 (N): H 8.600 8.600 8.413 0.187 RESID 72 (F): N 122.300 122.300 122.220 0.080 RESID 72 (F): HA 4.190 4.190 4.599 -0.409 RESID 72 (F): C 174.100 174.100 173.760 0.340 RESID 72 (F): CA 58.700 58.700 56.718 1.982 RESID 72 (F): CB 41.300 41.300 40.911 0.389 RESID 72 (F): H 7.870 7.870 7.472 0.398 RESID 73 (E): N 126.100 126.100 127.186 -1.086 RESID 73 (E): HA 4.230 4.230 4.316 -0.086 RESID 73 (E): C 173.000 173.000 174.022 -1.022 RESID 73 (E): CA 55.600 55.600 54.167 1.433 RESID 73 (E): CB 30.300 30.300 31.279 -0.979 RESID 73 (E): H 7.690 7.690 8.272 -0.582 RESID 74 (L): N 128.900 128.900 123.291 5.609 RESID 74 (L): HA 4.520 4.520 4.319 0.201 RESID 74 (L): C 175.500 175.500 175.765 -0.265 RESID 74 (L): CA 53.300 53.300 54.682 -1.382 RESID 74 (L): CB 44.600 44.600 43.721 0.879 RESID 74 (L): H 8.620 8.620 8.736 -0.116 RESID 75 (N): N 126.800 126.800 125.323 1.477 RESID 75 (N): HA 4.210 4.210 4.439 -0.229 RESID 75 (N): C 175.600 175.600 175.532 0.068 RESID 75 (N): CA 53.900 53.900 53.813 0.087 RESID 75 (N): CB 36.900 36.900 37.048 -0.148 RESID 75 (N): H 9.520 9.520 9.150 0.370 RESID 76 (G): N 102.300 102.300 101.783 0.517 RESID 76 (G): C 173.600 173.600 174.000 -0.400 RESID 76 (G): CA 45.300 45.300 45.404 -0.104 RESID 76 (G): H 8.500 8.500 8.538 -0.038 RESID 77 (K): N 120.800 120.800 118.915 1.885 RESID 77 (K): HA 4.570 4.570 4.510 0.060 RESID 77 (K): C 175.100 175.100 174.374 0.726 RESID 77 (K): CA 54.200 54.200 54.268 -0.068 RESID 77 (K): CB 34.500 34.500 35.040 -0.540 RESID 77 (K): H 7.580 7.580 7.350 0.230 RESID 78 (R): N 123.300 123.300 123.743 -0.443 RESID 78 (R): HA 4.480 4.480 4.382 0.098 RESID 78 (R): C 176.600 176.600 175.051 1.549 RESID 78 (R): CA 55.300 55.300 55.741 -0.441 RESID 78 (R): CB 30.300 30.300 31.292 -0.992 RESID 78 (R): H 8.580 8.580 8.452 0.128 RESID 79 (I): N 120.100 120.100 120.769 -0.669 RESID 79 (I): HA 4.700 4.700 4.550 0.150 RESID 79 (I): C 175.200 175.200 174.944 0.256 RESID 79 (I): CA 60.000 60.000 59.699 0.301 RESID 79 (I): CB 39.400 39.400 39.502 -0.102 RESID 79 (I): H 8.450 8.450 8.374 0.076 RESID 80 (H): N 119.900 119.900 125.602 -5.702 RESID 80 (H): HA 5.190 5.190 4.852 0.338 RESID 80 (H): C 173.600 173.600 174.582 -0.982 RESID 80 (H): CA 53.800 53.800 55.473 -1.673 RESID 80 (H): CB 31.300 31.300 30.925 0.375 RESID 80 (H): H 8.580 8.580 8.290 0.290 RESID 81 (V): N 123.800 123.800 126.236 -2.436 RESID 81 (V): HA 5.280 5.280 5.061 0.219 RESID 81 (V): C 173.600 173.600 174.986 -1.386 RESID 81 (V): CA 60.200 60.200 61.341 -1.141 RESID 81 (V): CB 35.000 35.000 33.074 1.926 RESID 81 (V): H 8.650 8.650 8.722 -0.072 RESID 82 (N): N 121.100 121.100 122.999 -1.899 RESID 82 (N): HA 4.750 4.750 5.183 -0.433 RESID 82 (N): C 174.000 174.000 173.258 0.742 RESID 82 (N): CA 51.900 51.900 52.454 -0.554 RESID 82 (N): CB 42.900 42.900 42.548 0.352 RESID 82 (N): H 8.890 8.890 8.354 0.536 RESID 83 (Y): N 120.400 120.400 120.290 0.110 RESID 83 (Y): HA 4.800 4.800 4.925 -0.125 RESID 83 (Y): C 177.100 177.100 174.923 2.177 RESID 83 (Y): CA 59.400 59.400 57.403 1.997 RESID 83 (Y): CB 38.700 38.700 40.070 -1.370 RESID 83 (Y): H 8.480 8.480 8.789 -0.309 RESID 84 (S): N 118.000 118.000 117.251 0.749 RESID 84 (S): HA 4.520 4.520 4.444 0.076 RESID 84 (S): C 174.100 174.100 171.865 2.235 RESID 84 (S): CA 57.700 57.700 56.701 0.999 RESID 84 (S): CB 64.300 64.300 65.977 -1.677 RESID 84 (S): H 9.040 9.040 7.546 1.494 RESID 85 (K): N 125.300 125.300 120.484 4.816 RESID 85 (K): HA 4.440 4.440 4.285 0.154 RESID 85 (K): C 175.600 175.600 175.535 0.065 RESID 85 (K): CA 56.300 56.300 55.265 1.035 RESID 85 (K): CB 33.700 33.700 33.407 0.293 RESID 85 (K): H 8.410 8.410 8.150 0.260 N HA C CA CB H RESID 0 (H): 1.910 -0.053 0.096 0.455 -2.063 0.761 RESID 1 (M): 0.619 0.205 2.038 -0.418 1.405 0.045 RESID 2 (S): 0.426 -0.165 1.202 -0.012 -0.018 0.865 RESID 3 (D): -2.863 -0.048 1.538 -0.224 0.286 -0.132 RESID 4 (N): 2.279 -0.154 0.662 1.193 -0.251 0.559 RESID 5 (N): 1.480 -0.029 -0.773 -0.571 0.349 -0.189 RESID 6 (A): 2.694 -0.977 0.647 -0.112 1.357 0.122 RESID 7 (T): -6.091 -0.023 -3.518 -0.988 0.438 -1.287 RESID 8 (D): -8.100 0.205 0.003 -2.307 -0.157 -0.637 RESID 9 (I): -0.925 -0.321 0.306 0.365 -0.365 0.351 RESID 10 (L): -2.246 0.053 0.770 -1.112 -1.410 1.161 RESID 11 (F): -3.677 -0.077 -0.395 -0.217 0.733 0.587 RESID 12 (V): -0.471 0.069 -1.357 -0.072 2.037 0.663 RESID 13 (G): 0.424 ----- -0.101 0.354 ----- 1.814 RESID 14 (G): -0.344 ----- 1.284 0.826 ----- -0.112 RESID 15 (I): -4.452 -0.384 0.910 1.563 -0.849 -0.213 RESID 16 (D): -0.063 0.130 0.409 -0.723 0.169 -0.240 RESID 17 (E): 1.747 -0.168 0.619 1.370 0.612 0.191 RESID 18 (T): -4.374 -0.196 1.405 1.415 0.346 0.694 RESID 19 (I): 6.334 -0.546 -0.027 1.524 -3.339 -0.082 RESID 20 (D): 4.846 -0.112 -1.205 -1.569 -0.656 -0.044 RESID 21 (E): -3.080 -0.339 -0.320 0.948 -0.632 0.224 RESID 22 (K): 1.761 -0.160 -0.475 0.650 0.110 -0.180 RESID 23 (S): -1.407 0.053 1.178 0.635 0.055 0.221 RESID 24 (L): -2.835 0.044 -0.086 0.296 0.558 0.244 RESID 25 (Y): 1.805 -0.435 1.442 2.539 -0.057 1.382 RESID 26 (D): 1.799 -0.249 -0.234 0.035 -0.796 0.675 RESID 27 (I): -3.651 0.019 -0.069 -1.268 0.568 -0.200 RESID 28 (F): -0.863 -0.139 3.058 2.756 -1.246 0.723 RESID 29 (S): 7.643 -0.372 0.222 2.393 -1.112 1.096 RESID 30 (S): -1.234 -0.355 -0.543 -0.457 -0.911 -0.826 RESID 31 (F): -6.370 -0.327 -2.188 -0.180 -0.944 -0.993 RESID 32 (G): -2.426 ----- -1.428 -0.320 ----- -0.362 RESID 33 (D): -9.973 -0.014 2.230 -0.295 -1.834 -0.200 RESID 34 (I): 7.442 -0.258 -0.159 1.916 1.074 0.498 RESID 35 (R): 1.457 0.006 -0.641 -0.224 0.647 0.711 RESID 36 (N): -1.108 -0.073 -0.987 0.036 1.972 -0.449 RESID 37 (I): -0.780 0.251 -1.599 -0.090 1.655 -0.438 RESID 38 (E): -2.027 0.019 0.603 -0.990 2.362 0.355 RESID 39 (V): -1.037 ----- ----- -0.247 -0.297 0.636 RESID 40 (P): ----- -0.132 1.037 0.395 0.259 ----- RESID 41 (L): -1.602 -0.258 2.054 -0.349 -2.079 0.425 RESID 42 (N): 1.488 -0.389 0.459 0.830 -1.351 0.367 RESID 43 (M): 2.005 -0.300 0.467 0.231 -0.460 0.175 RESID 44 (T): 0.610 -0.208 0.194 1.214 -0.548 0.611 RESID 45 (T): -1.109 -0.251 1.253 0.522 0.186 0.009 RESID 46 (K): -4.014 -0.200 -0.813 0.215 -1.821 0.424 RESID 47 (K): -0.767 0.544 -0.566 -2.872 2.440 0.242 RESID 48 (N): -1.714 -0.128 -1.250 1.526 -1.412 0.010 RESID 49 (R): -0.402 0.310 0.969 -1.059 4.410 0.454 RESID 50 (G): 1.886 ----- -0.030 0.423 ----- 0.055 RESID 51 (F): -2.648 0.757 -0.140 -1.271 2.158 -0.473 RESID 52 (A): -4.417 0.683 -0.530 -0.961 3.388 1.226 RESID 53 (F): -4.555 0.834 0.818 0.534 1.133 0.952 RESID 54 (V): 0.565 -0.167 -1.345 0.166 -0.059 0.735 RESID 55 (E): 0.536 0.364 0.154 -0.469 0.472 0.540 RESID 56 (Y): 3.159 0.017 -1.386 0.589 0.067 1.191 RESID 57 (V): 0.283 -0.473 1.986 2.531 -0.584 -0.829 RESID 58 (E): -0.970 0.183 1.006 -1.413 -0.167 1.438 RESID 59 (V): 0.209 -0.301 0.589 1.116 -0.546 -0.016 RESID 60 (D): -0.867 -0.222 0.625 -0.006 -0.068 0.443 RESID 61 (D): -0.078 -0.086 -1.516 -0.416 -0.659 -1.633 RESID 62 (A): 0.677 0.096 -7.565 0.252 -0.019 -0.732 RESID 63 (K): -2.436 0.321 0.190 -0.605 0.453 0.287 RESID 64 (H): 0.174 -0.040 ----- -0.576 -0.700 -0.004 RESID 65 (A): 1.871 -1.787 -0.914 0.093 1.001 0.540 RESID 66 (L): 0.590 -0.702 -0.178 2.083 -0.620 0.715 RESID 67 (Y): -3.429 -0.144 0.971 -1.141 -0.270 -0.152 RESID 68 (N): -0.851 -0.258 0.719 1.405 2.913 -0.264 RESID 69 (M): -1.752 0.172 -0.490 -0.537 -1.328 0.592 RESID 70 (N): -1.436 -0.262 0.449 0.743 0.636 -0.447 RESID 71 (N): 5.512 -0.179 -0.813 3.126 0.119 0.187 RESID 72 (F): 0.080 -0.409 0.340 1.982 0.389 0.398 RESID 73 (E): -1.086 -0.086 -1.022 1.433 -0.979 -0.582 RESID 74 (L): 5.609 0.201 -0.265 -1.382 0.879 -0.116 RESID 75 (N): 1.477 -0.229 0.068 0.087 -0.148 0.370 RESID 76 (G): 0.517 ----- -0.400 -0.104 ----- -0.038 RESID 77 (K): 1.885 0.060 0.726 -0.068 -0.540 0.230 RESID 78 (R): -0.443 0.098 1.549 -0.441 -0.992 0.128 RESID 79 (I): -0.669 0.150 0.256 0.301 -0.102 0.076 RESID 80 (H): -5.702 0.338 -0.982 -1.673 0.375 0.290 RESID 81 (V): -2.436 0.219 -1.386 -1.141 1.926 -0.072 RESID 82 (N): -1.899 -0.433 0.742 -0.554 0.352 0.536 RESID 83 (Y): 0.110 -0.125 2.177 1.997 -1.370 -0.309 RESID 84 (S): 0.749 0.076 2.235 0.999 -1.677 1.494 RESID 85 (K): 4.816 0.154 0.065 1.035 0.293 0.260 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 86 Average Difference: 0.397 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 91 Average Difference: 0.068 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.400 ppm Count: 85 Average Difference: -0.035 +/- 1.408 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 87 Average Difference: -0.196 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 82 Average Difference: -0.047 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 86 Average Difference: -0.208 +/- 0.608 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.083 -0.483 RESID -1 (S): HA 4.410 4.410 4.621 -0.211 RESID -1 (S): C 172.000 172.000 173.674 -1.674 RESID -1 (S): CA 58.200 58.200 57.503 0.697 RESID -1 (S): CB 63.900 63.900 66.106 -2.206 RESID -1 (S): H 8.670 8.670 8.107 0.563 RESID 0 (H): N 121.200 121.200 120.934 0.266 RESID 0 (H): HA 4.590 4.590 4.636 -0.046 RESID 0 (H): C 174.800 174.800 174.130 0.670 RESID 0 (H): CA 56.100 56.100 56.370 -0.271 RESID 0 (H): CB 29.900 29.900 29.661 0.239 RESID 0 (H): H 8.730 8.730 8.659 0.071 RESID 1 (M): N 121.800 121.800 124.853 -3.053 RESID 1 (M): HA 4.370 4.370 4.768 -0.398 RESID 1 (M): C 176.300 176.300 175.068 1.232 RESID 1 (M): CA 55.700 55.700 54.699 1.001 RESID 1 (M): CB 32.800 32.800 33.284 -0.484 RESID 1 (M): H 8.450 8.450 8.146 0.304 RESID 2 (S): N 116.700 116.700 119.501 -2.801 RESID 2 (S): HA 4.370 4.370 4.852 -0.482 RESID 2 (S): C 174.200 174.200 173.122 1.078 RESID 2 (S): CA 58.400 58.400 56.808 1.592 RESID 2 (S): CB 63.800 63.800 64.831 -1.031 RESID 2 (S): H 8.410 8.410 8.761 -0.351 RESID 3 (D): N 122.100 122.100 124.212 -2.112 RESID 3 (D): HA 4.550 4.550 4.916 -0.366 RESID 3 (D): C 176.100 176.100 175.471 0.629 RESID 3 (D): CA 54.500 54.500 53.502 0.998 RESID 3 (D): CB 41.200 41.200 39.581 1.619 RESID 3 (D): H 8.340 8.340 8.617 -0.277 RESID 4 (N): N 119.100 119.100 121.504 -2.404 RESID 4 (N): HA 4.580 4.580 4.888 -0.308 RESID 4 (N): C 174.900 174.900 174.662 0.238 RESID 4 (N): CA 53.700 53.700 52.478 1.222 RESID 4 (N): CB 38.900 38.900 40.551 -1.651 RESID 4 (N): H 8.420 8.420 7.903 0.517 RESID 5 (N): N 118.400 118.400 118.848 -0.448 RESID 5 (N): HA 4.540 4.540 4.694 -0.154 RESID 5 (N): C 173.900 173.900 174.589 -0.689 RESID 5 (N): CA 53.200 53.200 52.930 0.270 RESID 5 (N): CB 38.700 38.700 38.234 0.466 RESID 5 (N): H 8.340 8.340 8.481 -0.141 RESID 6 (A): N 122.100 122.100 122.977 -0.877 RESID 6 (A): HA 2.740 2.740 3.818 -1.078 RESID 6 (A): C 177.000 177.000 176.770 0.230 RESID 6 (A): CA 52.300 52.300 52.684 -0.384 RESID 6 (A): CB 20.000 20.000 18.120 1.880 RESID 6 (A): H 7.590 7.590 7.708 -0.118 RESID 7 (T): N 112.700 112.700 118.756 -6.056 RESID 7 (T): HA 4.390 4.390 4.501 -0.111 RESID 7 (T): C 171.700 171.700 174.715 -3.015 RESID 7 (T): CA 59.800 59.800 61.117 -1.317 RESID 7 (T): CB 70.600 70.600 70.995 -0.395 RESID 7 (T): H 6.840 6.840 7.539 -0.699 RESID 8 (D): N 114.600 114.600 122.714 -8.114 RESID 8 (D): HA 4.490 4.490 4.314 0.176 RESID 8 (D): C 174.300 174.300 174.540 -0.240 RESID 8 (D): CA 53.500 53.500 55.726 -2.226 RESID 8 (D): CB 39.800 39.800 40.216 -0.416 RESID 8 (D): H 8.170 8.170 8.705 -0.535 RESID 9 (I): N 117.800 117.800 118.818 -1.018 RESID 9 (I): HA 4.810 4.810 5.076 -0.266 RESID 9 (I): C 174.700 174.700 174.405 0.295 RESID 9 (I): CA 60.600 60.600 60.291 0.309 RESID 9 (I): CB 40.300 40.300 40.546 -0.246 RESID 9 (I): H 7.890 7.890 7.429 0.461 RESID 10 (L): N 125.300 125.300 127.424 -2.124 RESID 10 (L): HA 4.960 4.960 4.781 0.179 RESID 10 (L): C 176.100 176.100 175.188 0.912 RESID 10 (L): CA 52.900 52.900 54.230 -1.329 RESID 10 (L): CB 43.100 43.100 44.739 -1.639 RESID 10 (L): H 9.370 9.370 8.293 1.077 RESID 11 (F): N 124.300 124.300 127.592 -3.292 RESID 11 (F): HA 4.670 4.670 4.708 -0.038 RESID 11 (F): C 173.400 173.400 173.762 -0.362 RESID 11 (F): CA 57.000 57.000 57.047 -0.048 RESID 11 (F): CB 40.700 40.700 39.882 0.818 RESID 11 (F): H 9.310 9.310 8.597 0.713 RESID 12 (V): N 128.300 128.300 126.903 1.397 RESID 12 (V): HA 4.420 4.420 4.637 -0.217 RESID 12 (V): C 173.900 173.900 175.140 -1.240 RESID 12 (V): CA 60.200 60.200 59.754 0.446 RESID 12 (V): CB 33.100 33.100 31.408 1.692 RESID 12 (V): H 8.380 8.380 7.723 0.657 RESID 13 (G): N 111.800 111.800 111.304 0.496 RESID 13 (G): C 173.800 173.800 173.880 -0.080 RESID 13 (G): CA 43.400 43.400 43.067 0.333 RESID 13 (G): H 9.150 9.150 7.417 1.733 RESID 14 (G): N 107.600 107.600 108.135 -0.535 RESID 14 (G): C 175.400 175.400 173.379 2.021 RESID 14 (G): CA 45.800 45.800 45.095 0.705 RESID 14 (G): H 8.260 8.260 8.102 0.158 RESID 15 (I): N 111.100 111.100 116.618 -5.518 RESID 15 (I): HA 4.040 4.040 4.313 -0.273 RESID 15 (I): C 175.500 175.500 174.585 0.915 RESID 15 (I): CA 60.500 60.500 58.831 1.669 RESID 15 (I): CB 38.500 38.500 39.793 -1.293 RESID 15 (I): H 6.930 6.930 7.439 -0.509 RESID 16 (D): N 122.800 122.800 122.331 0.469 RESID 16 (D): HA 4.580 4.580 4.569 0.011 RESID 16 (D): C 177.200 177.200 176.929 0.271 RESID 16 (D): CA 53.700 53.700 53.575 0.124 RESID 16 (D): CB 42.500 42.500 42.811 -0.311 RESID 16 (D): H 8.320 8.320 8.570 -0.250 RESID 17 (E): N 119.600 119.600 120.031 -0.431 RESID 17 (E): HA 4.140 4.140 4.203 -0.063 RESID 17 (E): C 176.800 176.800 176.105 0.695 RESID 17 (E): CA 58.600 58.600 57.093 1.507 RESID 17 (E): CB 29.800 29.800 28.937 0.863 RESID 17 (E): H 8.830 8.830 8.746 0.084 RESID 18 (T): N 111.300 111.300 114.528 -3.228 RESID 18 (T): HA 4.250 4.250 4.480 -0.230 RESID 18 (T): C 175.200 175.200 174.790 0.410 RESID 18 (T): CA 62.600 62.600 61.724 0.876 RESID 18 (T): CB 69.600 69.600 69.793 -0.193 RESID 18 (T): H 8.740 8.740 7.727 1.013 RESID 19 (I): N 123.300 123.300 119.961 3.339 RESID 19 (I): HA 3.880 3.880 4.338 -0.458 RESID 19 (I): C 174.300 174.300 174.229 0.071 RESID 19 (I): CA 59.900 59.900 58.806 1.094 RESID 19 (I): CB 35.600 35.600 38.416 -2.816 RESID 19 (I): H 7.220 7.220 7.436 -0.216 RESID 20 (D): N 125.600 125.600 123.674 1.926 RESID 20 (D): HA 4.640 4.640 4.832 -0.192 RESID 20 (D): C 175.300 175.300 177.308 -2.008 RESID 20 (D): CA 51.500 51.500 52.702 -1.202 RESID 20 (D): CB 43.000 43.000 43.665 -0.665 RESID 20 (D): H 7.790 7.790 8.529 -0.739 RESID 21 (E): N 118.400 118.400 119.382 -0.982 RESID 21 (E): HA 3.630 3.630 4.023 -0.393 RESID 21 (E): C 177.900 177.900 178.076 -0.176 RESID 21 (E): CA 60.900 60.900 60.396 0.504 RESID 21 (E): CB 29.200 29.200 29.430 -0.230 RESID 21 (E): H 9.220 9.220 8.497 0.723 RESID 22 (K): N 119.700 119.700 117.751 1.949 RESID 22 (K): HA 4.060 4.060 4.268 -0.208 RESID 22 (K): C 178.500 178.500 178.428 0.072 RESID 22 (K): CA 59.300 59.300 58.879 0.421 RESID 22 (K): CB 31.800 31.800 31.598 0.202 RESID 22 (K): H 8.040 8.040 8.396 -0.356 RESID 23 (S): N 114.900 114.900 117.098 -2.198 RESID 23 (S): HA 4.300 4.300 4.321 -0.021 RESID 23 (S): C 177.600 177.600 176.404 1.196 RESID 23 (S): CA 61.800 61.800 61.311 0.489 RESID 23 (S): CB 62.900 62.900 62.403 0.497 RESID 23 (S): H 8.240 8.240 8.261 -0.021 RESID 24 (L): N 118.800 118.800 121.255 -2.455 RESID 24 (L): HA 4.180 4.180 4.348 -0.168 RESID 24 (L): C 178.700 178.700 178.828 -0.128 RESID 24 (L): CA 57.300 57.300 56.515 0.785 RESID 24 (L): CB 42.100 42.100 41.589 0.511 RESID 24 (L): H 7.750 7.750 7.431 0.319 RESID 25 (Y): N 123.200 123.200 121.068 2.132 RESID 25 (Y): HA 3.630 3.630 4.105 -0.475 RESID 25 (Y): C 178.600 178.600 177.057 1.543 RESID 25 (Y): CA 63.200 63.200 61.262 1.938 RESID 25 (Y): CB 38.200 38.200 38.696 -0.496 RESID 25 (Y): H 8.970 8.970 7.498 1.472 RESID 26 (D): N 119.800 119.800 119.198 0.602 RESID 26 (D): HA 4.270 4.270 4.565 -0.295 RESID 26 (D): C 177.900 177.900 179.154 -1.254 RESID 26 (D): CA 57.700 57.700 57.755 -0.055 RESID 26 (D): CB 40.000 40.000 41.351 -1.351 RESID 26 (D): H 8.510 8.510 7.853 0.657 RESID 27 (I): N 114.700 114.700 119.734 -5.034 RESID 27 (I): HA 3.960 3.960 3.849 0.111 RESID 27 (I): C 177.700 177.700 177.668 0.032 RESID 27 (I): CA 63.300 63.300 64.917 -1.617 RESID 27 (I): CB 39.000 39.000 38.245 0.755 RESID 27 (I): H 7.320 7.320 7.871 -0.551 RESID 28 (F): N 116.900 116.900 115.961 0.939 RESID 28 (F): HA 4.370 4.370 4.594 -0.224 RESID 28 (F): C 179.900 179.900 176.367 3.533 RESID 28 (F): CA 62.300 62.300 58.746 3.554 RESID 28 (F): CB 37.300 37.300 39.136 -1.837 RESID 28 (F): H 8.650 8.650 8.236 0.414 RESID 29 (S): N 120.100 120.100 113.062 7.038 RESID 29 (S): HA 4.410 4.410 4.627 -0.217 RESID 29 (S): C 175.600 175.600 175.540 0.060 RESID 29 (S): CA 61.300 61.300 59.218 2.082 RESID 29 (S): CB 62.200 62.200 62.767 -0.567 RESID 29 (S): H 8.880 8.880 7.530 1.350 RESID 30 (S): N 116.200 116.200 117.724 -1.524 RESID 30 (S): HA 3.940 3.940 4.207 -0.267 RESID 30 (S): C 174.900 174.900 175.426 -0.526 RESID 30 (S): CA 60.400 60.400 60.798 -0.398 RESID 30 (S): CB 62.400 62.400 63.017 -0.618 RESID 30 (S): H 7.270 7.270 7.878 -0.608 RESID 31 (F): N 115.600 115.600 121.384 -5.784 RESID 31 (F): HA 4.280 4.280 4.558 -0.278 RESID 31 (F): C 174.100 174.100 176.185 -2.085 RESID 31 (F): CA 58.900 58.900 59.211 -0.311 RESID 31 (F): CB 39.300 39.300 40.425 -1.125 RESID 31 (F): H 6.980 6.980 7.770 -0.790 RESID 32 (G): N 104.900 104.900 107.719 -2.819 RESID 32 (G): C 171.600 171.600 172.790 -1.190 RESID 32 (G): CA 44.300 44.300 44.387 -0.087 RESID 32 (G): H 7.300 7.300 7.542 -0.242 RESID 33 (D): N 116.100 116.100 126.835 -10.735 RESID 33 (D): HA 4.510 4.510 4.436 0.074 RESID 33 (D): C 176.800 176.800 174.815 1.985 RESID 33 (D): CA 55.400 55.400 55.776 -0.376 RESID 33 (D): CB 40.600 40.600 42.147 -1.547 RESID 33 (D): H 8.120 8.120 8.494 -0.374 RESID 34 (I): N 126.400 126.400 119.486 6.914 RESID 34 (I): HA 3.850 3.850 4.081 -0.231 RESID 34 (I): C 176.200 176.200 176.022 0.178 RESID 34 (I): CA 60.200 60.200 58.431 1.769 RESID 34 (I): CB 39.900 39.900 39.008 0.892 RESID 34 (I): H 8.670 8.670 7.907 0.763 RESID 35 (R): N 128.900 128.900 128.387 0.513 RESID 35 (R): HA 4.160 4.160 4.134 0.026 RESID 35 (R): C 175.600 175.600 176.277 -0.677 RESID 35 (R): CA 57.500 57.500 58.225 -0.725 RESID 35 (R): CB 31.700 31.700 30.946 0.754 RESID 35 (R): H 9.320 9.320 8.656 0.664 RESID 36 (N): N 114.300 114.300 114.271 0.029 RESID 36 (N): HA 4.710 4.710 4.832 -0.122 RESID 36 (N): C 172.000 172.000 172.798 -0.798 RESID 36 (N): CA 53.500 53.500 53.088 0.412 RESID 36 (N): CB 42.600 42.600 40.809 1.792 RESID 36 (N): H 7.620 7.620 8.123 -0.503 RESID 37 (I): N 122.700 122.700 122.229 0.471 RESID 37 (I): HA 4.770 4.770 4.384 0.386 RESID 37 (I): C 173.300 173.300 174.431 -1.131 RESID 37 (I): CA 60.600 60.600 61.335 -0.735 RESID 37 (I): CB 41.200 41.200 41.220 -0.020 RESID 37 (I): H 8.030 8.030 8.517 -0.487 RESID 38 (E): N 126.700 126.700 129.629 -2.929 RESID 38 (E): HA 4.660 4.660 4.707 -0.047 RESID 38 (E): C 174.800 174.800 173.898 0.902 RESID 38 (E): CA 54.400 54.400 55.597 -1.197 RESID 38 (E): CB 33.400 33.400 32.116 1.284 RESID 38 (E): H 8.870 8.870 8.557 0.313 RESID 39 (V): N 126.400 126.400 125.844 0.556 RESID 39 (V): CA 58.700 58.700 58.161 0.539 RESID 39 (V): CB 32.600 32.600 33.387 -0.787 RESID 39 (V): H 8.970 8.970 8.434 0.536 RESID 40 (P): HA 4.230 4.230 4.419 -0.189 RESID 40 (P): C 176.300 176.300 174.883 1.417 RESID 40 (P): CA 63.300 63.300 62.623 0.677 RESID 40 (P): CB 32.500 32.500 32.358 0.142 RESID 41 (L): N 120.700 120.700 122.136 -1.436 RESID 41 (L): HA 4.520 4.520 4.569 -0.049 RESID 41 (L): C 177.900 177.900 175.657 2.243 RESID 41 (L): CA 53.100 53.100 52.944 0.156 RESID 41 (L): CB 44.300 44.300 45.850 -1.550 RESID 41 (L): H 8.520 8.520 8.136 0.384 RESID 42 (N): N 121.400 121.400 121.780 -0.380 RESID 42 (N): HA 4.560 4.560 4.864 -0.304 RESID 42 (N): C 176.700 176.700 176.223 0.477 RESID 42 (N): CA 52.900 52.900 52.434 0.466 RESID 42 (N): CB 39.000 39.000 40.153 -1.153 RESID 42 (N): H 8.740 8.740 8.197 0.543 RESID 43 (M): N 125.500 125.500 124.074 1.426 RESID 43 (M): HA 4.210 4.210 4.383 -0.173 RESID 43 (M): C 177.200 177.200 176.999 0.201 RESID 43 (M): CA 57.100 57.100 57.494 -0.394 RESID 43 (M): CB 31.600 31.600 32.350 -0.750 RESID 43 (M): H 9.080 9.080 8.896 0.184 RESID 44 (T): N 114.400 114.400 114.433 -0.033 RESID 44 (T): HA 4.160 4.160 4.349 -0.189 RESID 44 (T): C 175.900 175.900 175.944 -0.044 RESID 44 (T): CA 65.200 65.200 65.099 0.101 RESID 44 (T): CB 68.700 68.700 69.291 -0.591 RESID 44 (T): H 8.590 8.590 8.060 0.530 RESID 45 (T): N 110.300 110.300 113.623 -3.323 RESID 45 (T): HA 4.160 4.160 4.397 -0.237 RESID 45 (T): C 175.500 175.500 173.809 1.691 RESID 45 (T): CA 62.000 62.000 61.416 0.584 RESID 45 (T): CB 70.000 70.000 69.579 0.421 RESID 45 (T): H 7.610 7.610 7.495 0.115 RESID 46 (K): N 115.700 115.700 121.078 -5.378 RESID 46 (K): HA 3.720 3.720 3.950 -0.230 RESID 46 (K): C 174.600 174.600 174.005 0.595 RESID 46 (K): CA 57.600 57.600 57.252 0.347 RESID 46 (K): CB 28.900 28.900 30.216 -1.316 RESID 46 (K): H 8.460 8.460 8.084 0.376 RESID 47 (K): N 117.100 117.100 118.233 -1.133 RESID 47 (K): HA 4.680 4.680 4.530 0.150 RESID 47 (K): C 176.300 176.300 176.767 -0.467 RESID 47 (K): CA 54.000 54.000 53.926 0.074 RESID 47 (K): CB 35.100 35.100 34.144 0.956 RESID 47 (K): H 7.610 7.610 7.582 0.028 RESID 48 (N): N 117.700 117.700 119.523 -1.823 RESID 48 (N): HA 4.700 4.700 4.697 0.003 RESID 48 (N): C 174.000 174.000 175.582 -1.582 RESID 48 (N): CA 53.600 53.600 52.992 0.608 RESID 48 (N): CB 37.700 37.700 38.984 -1.284 RESID 48 (N): H 8.740 8.740 8.675 0.065 RESID 49 (R): N 116.800 116.800 116.354 0.446 RESID 49 (R): HA 4.350 4.350 3.974 0.376 RESID 49 (R): C 177.500 177.500 176.430 1.070 RESID 49 (R): CA 55.600 55.600 56.485 -0.885 RESID 49 (R): CB 31.600 31.600 27.063 4.537 RESID 49 (R): H 8.530 8.530 8.432 0.098 RESID 50 (G): N 108.300 108.300 106.516 1.784 RESID 50 (G): C 173.500 173.500 173.456 0.044 RESID 50 (G): CA 45.800 45.800 45.276 0.524 RESID 50 (G): H 8.900 8.900 8.773 0.127 RESID 51 (F): N 113.900 113.900 116.797 -2.897 RESID 51 (F): HA 5.470 5.470 4.786 0.684 RESID 51 (F): C 172.000 172.000 172.127 -0.127 RESID 51 (F): CA 55.000 55.000 56.005 -1.005 RESID 51 (F): CB 42.700 42.700 40.380 2.320 RESID 51 (F): H 6.910 6.910 7.300 -0.390 RESID 52 (A): N 120.500 120.500 124.708 -4.208 RESID 52 (A): HA 4.630 4.630 4.103 0.527 RESID 52 (A): C 173.900 173.900 174.687 -0.787 RESID 52 (A): CA 50.200 50.200 50.680 -0.480 RESID 52 (A): CB 25.100 25.100 21.868 3.232 RESID 52 (A): H 8.810 8.810 7.620 1.190 RESID 53 (F): N 115.000 115.000 119.455 -4.455 RESID 53 (F): HA 5.660 5.660 4.797 0.863 RESID 53 (F): C 175.600 175.600 174.674 0.926 RESID 53 (F): CA 56.200 56.200 56.017 0.183 RESID 53 (F): CB 42.400 42.400 41.732 0.668 RESID 53 (F): H 8.730 8.730 7.950 0.780 RESID 54 (V): N 122.300 122.300 121.385 0.915 RESID 54 (V): HA 4.100 4.100 4.257 -0.157 RESID 54 (V): C 173.000 173.000 174.179 -1.179 RESID 54 (V): CA 61.700 61.700 61.599 0.101 RESID 54 (V): CB 34.400 34.400 34.439 -0.039 RESID 54 (V): H 9.060 9.060 8.373 0.687 RESID 55 (E): N 127.300 127.300 126.232 1.068 RESID 55 (E): HA 5.160 5.160 4.796 0.364 RESID 55 (E): C 175.900 175.900 175.609 0.291 RESID 55 (E): CA 54.000 54.000 54.486 -0.485 RESID 55 (E): CB 31.700 31.700 32.032 -0.333 RESID 55 (E): H 8.860 8.860 8.201 0.659 RESID 56 (Y): N 127.500 127.500 123.229 4.271 RESID 56 (Y): HA 4.520 4.520 4.527 -0.007 RESID 56 (Y): C 175.000 175.000 176.228 -1.228 RESID 56 (Y): CA 59.700 59.700 57.539 2.161 RESID 56 (Y): CB 40.200 40.200 40.256 -0.056 RESID 56 (Y): H 9.470 9.470 8.338 1.132 RESID 57 (V): N 119.200 119.200 118.608 0.592 RESID 57 (V): HA 3.570 3.570 3.988 -0.418 RESID 57 (V): C 177.000 177.000 175.003 1.997 RESID 57 (V): CA 66.300 66.300 63.928 2.372 RESID 57 (V): CB 32.000 32.000 32.451 -0.451 RESID 57 (V): H 7.800 7.800 8.310 -0.510 RESID 58 (E): N 118.500 118.500 117.840 0.660 RESID 58 (E): HA 4.780 4.780 4.577 0.203 RESID 58 (E): C 177.500 177.500 176.304 1.196 RESID 58 (E): CA 53.800 53.800 55.157 -1.357 RESID 58 (E): CB 30.500 30.500 31.427 -0.927 RESID 58 (E): H 9.530 9.530 7.853 1.677 RESID 59 (V): N 125.200 125.200 125.358 -0.158 RESID 59 (V): HA 3.530 3.530 3.799 -0.269 RESID 59 (V): C 177.600 177.600 176.839 0.761 RESID 59 (V): CA 66.100 66.100 64.748 1.353 RESID 59 (V): CB 31.700 31.700 32.113 -0.413 RESID 59 (V): H 8.650 8.650 8.773 -0.123 RESID 60 (D): N 118.500 118.500 119.453 -0.953 RESID 60 (D): HA 4.220 4.220 4.385 -0.165 RESID 60 (D): C 178.300 178.300 178.099 0.201 RESID 60 (D): CA 57.600 57.600 57.336 0.264 RESID 60 (D): CB 40.500 40.500 40.658 -0.158 RESID 60 (D): H 8.970 8.970 8.457 0.513 RESID 61 (D): N 119.900 119.900 119.106 0.794 RESID 61 (D): HA 4.360 4.360 4.406 -0.046 RESID 61 (D): C 176.800 176.800 177.957 -1.157 RESID 61 (D): CA 56.900 56.900 56.898 0.003 RESID 61 (D): CB 39.800 39.800 40.843 -1.043 RESID 61 (D): H 6.920 6.920 8.496 -1.576 RESID 62 (A): N 122.700 122.700 121.680 1.020 RESID 62 (A): HA 3.380 3.380 3.570 -0.190 RESID 62 (A): C 171.600 171.600 179.664 -8.064 RESID 62 (A): CA 55.100 55.100 55.145 -0.045 RESID 62 (A): CB 18.200 18.200 18.283 -0.083 RESID 62 (A): H 6.910 6.910 7.664 -0.754 RESID 63 (K): N 116.200 116.200 118.343 -2.143 RESID 63 (K): HA 4.190 4.190 3.985 0.205 RESID 63 (K): C 179.200 179.200 178.969 0.231 RESID 63 (K): CA 59.300 59.300 59.477 -0.177 RESID 63 (K): CB 32.600 32.600 32.084 0.516 RESID 63 (K): H 8.020 8.020 7.707 0.313 RESID 64 (H): N 117.400 117.400 117.905 -0.505 RESID 64 (H): HA 4.310 4.310 4.396 -0.086 RESID 64 (H): CA 58.000 58.000 58.864 -0.864 RESID 64 (H): CB 29.100 29.100 29.990 -0.890 RESID 64 (H): H 7.460 7.460 7.574 -0.114 RESID 65 (A): N 123.700 123.700 121.437 2.263 RESID 65 (A): HA 2.170 2.170 4.016 -1.846 RESID 65 (A): C 178.700 178.700 179.764 -1.064 RESID 65 (A): CA 54.800 54.800 54.733 0.067 RESID 65 (A): CB 19.400 19.400 18.440 0.960 RESID 65 (A): H 8.190 8.190 7.923 0.267 RESID 66 (L): N 119.800 119.800 119.610 0.190 RESID 66 (L): HA 3.430 3.430 4.044 -0.614 RESID 66 (L): C 178.700 178.700 178.853 -0.153 RESID 66 (L): CA 59.700 59.700 57.602 2.098 RESID 66 (L): CB 41.100 41.100 41.673 -0.573 RESID 66 (L): H 8.340 8.340 7.425 0.915 RESID 67 (Y): N 116.200 116.200 114.908 1.292 RESID 67 (Y): HA 4.010 4.010 4.329 -0.319 RESID 67 (Y): C 177.700 177.700 177.275 0.425 RESID 67 (Y): CA 60.500 60.500 61.025 -0.525 RESID 67 (Y): CB 38.100 38.100 37.703 0.397 RESID 67 (Y): H 7.760 7.760 7.637 0.123 RESID 68 (N): N 113.900 113.900 115.077 -1.177 RESID 68 (N): HA 4.430 4.430 4.736 -0.306 RESID 68 (N): C 176.400 176.400 175.583 0.817 RESID 68 (N): CA 55.600 55.600 53.966 1.634 RESID 68 (N): CB 41.400 41.400 38.947 2.453 RESID 68 (N): H 7.480 7.480 7.645 -0.165 RESID 69 (M): N 114.900 114.900 115.956 -1.056 RESID 69 (M): HA 4.760 4.760 4.671 0.089 RESID 69 (M): C 177.000 177.000 176.268 0.732 RESID 69 (M): CA 53.500 53.500 53.957 -0.457 RESID 69 (M): CB 31.100 31.100 32.855 -1.756 RESID 69 (M): H 8.310 8.310 7.727 0.583 RESID 70 (N): N 117.700 117.700 117.531 0.169 RESID 70 (N): HA 4.370 4.370 4.547 -0.177 RESID 70 (N): C 176.400 176.400 176.259 0.141 RESID 70 (N): CA 56.100 56.100 55.244 0.856 RESID 70 (N): CB 38.700 38.700 38.212 0.488 RESID 70 (N): H 7.660 7.660 7.895 -0.235 RESID 71 (N): N 121.500 121.500 116.603 4.897 RESID 71 (N): HA 4.510 4.510 4.646 -0.136 RESID 71 (N): C 173.300 173.300 175.435 -2.135 RESID 71 (N): CA 55.800 55.800 54.007 1.793 RESID 71 (N): CB 38.200 38.200 38.433 -0.233 RESID 71 (N): H 8.600 8.600 8.440 0.160 RESID 72 (F): N 122.300 122.300 122.822 -0.522 RESID 72 (F): HA 4.190 4.190 4.440 -0.250 RESID 72 (F): C 174.100 174.100 174.330 -0.230 RESID 72 (F): CA 58.700 58.700 57.635 1.065 RESID 72 (F): CB 41.300 41.300 40.100 1.200 RESID 72 (F): H 7.870 7.870 7.843 0.027 RESID 73 (E): N 126.100 126.100 128.373 -2.273 RESID 73 (E): HA 4.230 4.230 4.456 -0.226 RESID 73 (E): C 173.000 173.000 174.440 -1.440 RESID 73 (E): CA 55.600 55.600 54.768 0.832 RESID 73 (E): CB 30.300 30.300 31.253 -0.953 RESID 73 (E): H 7.690 7.690 8.219 -0.529 RESID 74 (L): N 128.900 128.900 127.226 1.674 RESID 74 (L): HA 4.520 4.520 4.224 0.296 RESID 74 (L): C 175.500 175.500 175.653 -0.153 RESID 74 (L): CA 53.300 53.300 53.987 -0.687 RESID 74 (L): CB 44.600 44.600 41.566 3.034 RESID 74 (L): H 8.620 8.620 8.401 0.219 RESID 75 (N): N 126.800 126.800 123.967 2.833 RESID 75 (N): HA 4.210 4.210 4.480 -0.270 RESID 75 (N): C 175.600 175.600 175.719 -0.119 RESID 75 (N): CA 53.900 53.900 54.044 -0.144 RESID 75 (N): CB 36.900 36.900 37.307 -0.407 RESID 75 (N): H 9.520 9.520 8.938 0.582 RESID 76 (G): N 102.300 102.300 102.427 -0.127 RESID 76 (G): C 173.600 173.600 173.463 0.137 RESID 76 (G): CA 45.300 45.300 45.353 -0.053 RESID 76 (G): H 8.500 8.500 8.476 0.024 RESID 77 (K): N 120.800 120.800 118.321 2.479 RESID 77 (K): HA 4.570 4.570 4.519 0.051 RESID 77 (K): C 175.100 175.100 174.251 0.849 RESID 77 (K): CA 54.200 54.200 54.619 -0.419 RESID 77 (K): CB 34.500 34.500 34.845 -0.345 RESID 77 (K): H 7.580 7.580 7.534 0.046 RESID 78 (R): N 123.300 123.300 123.653 -0.353 RESID 78 (R): HA 4.480 4.480 4.479 0.001 RESID 78 (R): C 176.600 176.600 175.878 0.722 RESID 78 (R): CA 55.300 55.300 55.519 -0.219 RESID 78 (R): CB 30.300 30.300 31.000 -0.700 RESID 78 (R): H 8.580 8.580 8.475 0.105 RESID 79 (I): N 120.100 120.100 121.806 -1.706 RESID 79 (I): HA 4.700 4.700 4.452 0.248 RESID 79 (I): C 175.200 175.200 175.125 0.075 RESID 79 (I): CA 60.000 60.000 60.051 -0.051 RESID 79 (I): CB 39.400 39.400 39.312 0.088 RESID 79 (I): H 8.450 8.450 8.563 -0.113 RESID 80 (H): N 119.900 119.900 125.331 -5.431 RESID 80 (H): HA 5.190 5.190 4.743 0.447 RESID 80 (H): C 173.600 173.600 173.871 -0.271 RESID 80 (H): CA 53.800 53.800 55.289 -1.489 RESID 80 (H): CB 31.300 31.300 31.402 -0.102 RESID 80 (H): H 8.580 8.580 8.114 0.466 RESID 81 (V): N 123.800 123.800 126.371 -2.571 RESID 81 (V): HA 5.280 5.280 5.038 0.242 RESID 81 (V): C 173.600 173.600 174.883 -1.283 RESID 81 (V): CA 60.200 60.200 60.918 -0.718 RESID 81 (V): CB 35.000 35.000 33.690 1.310 RESID 81 (V): H 8.650 8.650 8.377 0.273 RESID 82 (N): N 121.100 121.100 124.586 -3.486 RESID 82 (N): HA 4.750 4.750 4.938 -0.188 RESID 82 (N): C 174.000 174.000 173.340 0.660 RESID 82 (N): CA 51.900 51.900 51.687 0.213 RESID 82 (N): CB 42.900 42.900 42.113 0.787 RESID 82 (N): H 8.890 8.890 8.391 0.499 RESID 83 (Y): N 120.400 120.400 120.632 -0.232 RESID 83 (Y): HA 4.800 4.800 4.756 0.044 RESID 83 (Y): C 177.100 177.100 174.865 2.235 RESID 83 (Y): CA 59.400 59.400 57.949 1.451 RESID 83 (Y): CB 38.700 38.700 39.417 -0.717 RESID 83 (Y): H 8.480 8.480 8.675 -0.195 RESID 84 (S): N 118.000 118.000 117.584 0.416 RESID 84 (S): HA 4.520 4.520 4.331 0.189 RESID 84 (S): C 174.100 174.100 171.836 2.264 RESID 84 (S): CA 57.700 57.700 56.614 1.086 RESID 84 (S): CB 64.300 64.300 65.913 -1.613 RESID 84 (S): H 9.040 9.040 7.373 1.667 RESID 85 (K): N 125.300 125.300 119.888 5.412 RESID 85 (K): HA 4.440 4.440 4.313 0.127 RESID 85 (K): C 175.600 175.600 175.431 0.169 RESID 85 (K): CA 56.300 56.300 55.509 0.791 RESID 85 (K): CB 33.700 33.700 33.411 0.289 RESID 85 (K): H 8.410 8.410 8.197 0.213 N HA C CA CB H RESID 0 (H): 0.266 -0.046 0.670 -0.271 0.239 0.071 RESID 1 (M): -3.053 -0.398 1.232 1.001 -0.484 0.304 RESID 2 (S): -2.801 -0.482 1.078 1.592 -1.031 -0.351 RESID 3 (D): -2.112 -0.366 0.629 0.998 1.619 -0.277 RESID 4 (N): -2.404 -0.308 0.238 1.222 -1.651 0.517 RESID 5 (N): -0.448 -0.154 -0.689 0.270 0.466 -0.141 RESID 6 (A): -0.877 -1.078 0.230 -0.384 1.880 -0.118 RESID 7 (T): -6.056 -0.111 -3.015 -1.317 -0.395 -0.699 RESID 8 (D): -8.114 0.176 -0.240 -2.226 -0.416 -0.535 RESID 9 (I): -1.018 -0.266 0.295 0.309 -0.246 0.461 RESID 10 (L): -2.124 0.179 0.912 -1.329 -1.639 1.077 RESID 11 (F): -3.292 -0.038 -0.362 -0.048 0.818 0.713 RESID 12 (V): 1.397 -0.217 -1.240 0.446 1.692 0.657 RESID 13 (G): 0.496 ----- -0.080 0.333 ----- 1.733 RESID 14 (G): -0.535 ----- 2.021 0.705 ----- 0.158 RESID 15 (I): -5.518 -0.273 0.915 1.669 -1.293 -0.509 RESID 16 (D): 0.469 0.011 0.271 0.124 -0.311 -0.250 RESID 17 (E): -0.431 -0.063 0.695 1.507 0.863 0.084 RESID 18 (T): -3.228 -0.230 0.410 0.876 -0.193 1.013 RESID 19 (I): 3.339 -0.458 0.071 1.094 -2.816 -0.216 RESID 20 (D): 1.926 -0.192 -2.008 -1.202 -0.665 -0.739 RESID 21 (E): -0.982 -0.393 -0.176 0.504 -0.230 0.723 RESID 22 (K): 1.949 -0.208 0.072 0.421 0.202 -0.356 RESID 23 (S): -2.198 -0.021 1.196 0.489 0.497 -0.021 RESID 24 (L): -2.455 -0.168 -0.128 0.785 0.511 0.319 RESID 25 (Y): 2.132 -0.475 1.543 1.938 -0.496 1.472 RESID 26 (D): 0.602 -0.295 -1.254 -0.055 -1.351 0.657 RESID 27 (I): -5.034 0.111 0.032 -1.617 0.755 -0.551 RESID 28 (F): 0.939 -0.224 3.533 3.554 -1.837 0.414 RESID 29 (S): 7.038 -0.217 0.060 2.082 -0.567 1.350 RESID 30 (S): -1.524 -0.267 -0.526 -0.398 -0.618 -0.608 RESID 31 (F): -5.784 -0.278 -2.085 -0.311 -1.125 -0.790 RESID 32 (G): -2.819 ----- -1.190 -0.087 ----- -0.242 RESID 33 (D): -10.735 0.074 1.985 -0.376 -1.547 -0.374 RESID 34 (I): 6.914 -0.231 0.178 1.769 0.892 0.763 RESID 35 (R): 0.513 0.026 -0.677 -0.725 0.754 0.664 RESID 36 (N): 0.029 -0.122 -0.798 0.412 1.792 -0.503 RESID 37 (I): 0.471 0.386 -1.131 -0.735 -0.020 -0.487 RESID 38 (E): -2.929 -0.047 0.902 -1.197 1.284 0.313 RESID 39 (V): 0.556 ----- ----- 0.539 -0.787 0.536 RESID 40 (P): ----- -0.189 1.417 0.677 0.142 ----- RESID 41 (L): -1.436 -0.049 2.243 0.156 -1.550 0.384 RESID 42 (N): -0.380 -0.304 0.477 0.466 -1.153 0.543 RESID 43 (M): 1.426 -0.173 0.201 -0.394 -0.750 0.184 RESID 44 (T): -0.033 -0.189 -0.044 0.101 -0.591 0.530 RESID 45 (T): -3.323 -0.237 1.691 0.584 0.421 0.115 RESID 46 (K): -5.378 -0.230 0.595 0.347 -1.316 0.376 RESID 47 (K): -1.133 0.150 -0.467 0.074 0.956 0.028 RESID 48 (N): -1.823 0.003 -1.582 0.608 -1.284 0.065 RESID 49 (R): 0.446 0.376 1.070 -0.885 4.537 0.098 RESID 50 (G): 1.784 ----- 0.044 0.524 ----- 0.127 RESID 51 (F): -2.897 0.684 -0.127 -1.005 2.320 -0.390 RESID 52 (A): -4.208 0.527 -0.787 -0.480 3.232 1.190 RESID 53 (F): -4.455 0.863 0.926 0.183 0.668 0.780 RESID 54 (V): 0.915 -0.157 -1.179 0.101 -0.039 0.687 RESID 55 (E): 1.068 0.364 0.291 -0.485 -0.333 0.659 RESID 56 (Y): 4.271 -0.007 -1.228 2.161 -0.056 1.132 RESID 57 (V): 0.592 -0.418 1.997 2.372 -0.451 -0.510 RESID 58 (E): 0.660 0.203 1.196 -1.357 -0.927 1.677 RESID 59 (V): -0.158 -0.269 0.761 1.353 -0.413 -0.123 RESID 60 (D): -0.953 -0.165 0.201 0.264 -0.158 0.513 RESID 61 (D): 0.794 -0.046 -1.157 0.003 -1.043 -1.576 RESID 62 (A): 1.020 -0.190 -8.064 -0.045 -0.083 -0.754 RESID 63 (K): -2.143 0.205 0.231 -0.177 0.516 0.313 RESID 64 (H): -0.505 -0.086 ----- -0.864 -0.890 -0.114 RESID 65 (A): 2.263 -1.846 -1.064 0.067 0.960 0.267 RESID 66 (L): 0.190 -0.614 -0.153 2.098 -0.573 0.915 RESID 67 (Y): 1.292 -0.319 0.425 -0.525 0.397 0.123 RESID 68 (N): -1.177 -0.306 0.817 1.634 2.453 -0.165 RESID 69 (M): -1.056 0.089 0.732 -0.457 -1.756 0.583 RESID 70 (N): 0.169 -0.177 0.141 0.856 0.488 -0.235 RESID 71 (N): 4.897 -0.136 -2.135 1.793 -0.233 0.160 RESID 72 (F): -0.522 -0.250 -0.230 1.065 1.200 0.027 RESID 73 (E): -2.273 -0.226 -1.440 0.832 -0.953 -0.529 RESID 74 (L): 1.674 0.296 -0.153 -0.687 3.034 0.219 RESID 75 (N): 2.833 -0.270 -0.119 -0.144 -0.407 0.582 RESID 76 (G): -0.127 ----- 0.137 -0.053 ----- 0.024 RESID 77 (K): 2.479 0.051 0.849 -0.419 -0.345 0.046 RESID 78 (R): -0.353 0.001 0.722 -0.219 -0.700 0.105 RESID 79 (I): -1.706 0.248 0.075 -0.051 0.088 -0.113 RESID 80 (H): -5.431 0.447 -0.271 -1.489 -0.102 0.466 RESID 81 (V): -2.571 0.242 -1.283 -0.718 1.310 0.273 RESID 82 (N): -3.486 -0.188 0.660 0.213 0.787 0.499 RESID 83 (Y): -0.232 0.044 2.235 1.451 -0.717 -0.195 RESID 84 (S): 0.416 0.189 2.264 1.086 -1.613 1.667 RESID 85 (K): 5.412 0.127 0.169 0.791 0.289 0.213 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 86 Average Difference: 0.710 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 91 Average Difference: 0.078 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.429 ppm Count: 85 Average Difference: -0.035 +/- 1.437 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 87 Average Difference: -0.281 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 82 Average Difference: 0.028 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 86 Average Difference: -0.205 +/- 0.608 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.538 -0.938 RESID -1 (S): HA 4.410 4.410 4.687 -0.277 RESID -1 (S): C 172.000 172.000 173.315 -1.315 RESID -1 (S): CA 58.200 58.200 58.473 -0.273 RESID -1 (S): CB 63.900 63.900 63.403 0.497 RESID -1 (S): H 8.670 8.670 8.745 -0.075 RESID 0 (H): N 121.200 121.200 118.987 2.213 RESID 0 (H): HA 4.590 4.590 4.621 -0.031 RESID 0 (H): C 174.800 174.800 172.834 1.966 RESID 0 (H): CA 56.100 56.100 56.301 -0.201 RESID 0 (H): CB 29.900 29.900 29.976 -0.076 RESID 0 (H): H 8.730 8.730 8.169 0.561 RESID 1 (M): N 121.800 121.800 119.974 1.826 RESID 1 (M): HA 4.370 4.370 5.298 -0.928 RESID 1 (M): C 176.300 176.300 174.762 1.538 RESID 1 (M): CA 55.700 55.700 54.840 0.861 RESID 1 (M): CB 32.800 32.800 35.072 -2.272 RESID 1 (M): H 8.450 8.450 8.132 0.318 RESID 2 (S): N 116.700 116.700 117.857 -1.157 RESID 2 (S): HA 4.370 4.370 4.637 -0.267 RESID 2 (S): C 174.200 174.200 174.371 -0.171 RESID 2 (S): CA 58.400 58.400 59.748 -1.349 RESID 2 (S): CB 63.800 63.800 64.316 -0.516 RESID 2 (S): H 8.410 8.410 9.114 -0.704 RESID 3 (D): N 122.100 122.100 117.504 4.596 RESID 3 (D): HA 4.550 4.550 4.657 -0.107 RESID 3 (D): C 176.100 176.100 175.308 0.792 RESID 3 (D): CA 54.500 54.500 54.185 0.315 RESID 3 (D): CB 41.200 41.200 41.227 -0.027 RESID 3 (D): H 8.340 8.340 8.458 -0.118 RESID 4 (N): N 119.100 119.100 119.694 -0.594 RESID 4 (N): HA 4.580 4.580 4.643 -0.063 RESID 4 (N): C 174.900 174.900 175.310 -0.410 RESID 4 (N): CA 53.700 53.700 52.670 1.030 RESID 4 (N): CB 38.900 38.900 38.529 0.371 RESID 4 (N): H 8.420 8.420 7.869 0.551 RESID 5 (N): N 118.400 118.400 118.931 -0.531 RESID 5 (N): HA 4.540 4.540 4.594 -0.054 RESID 5 (N): C 173.900 173.900 174.587 -0.687 RESID 5 (N): CA 53.200 53.200 53.413 -0.213 RESID 5 (N): CB 38.700 38.700 38.776 -0.076 RESID 5 (N): H 8.340 8.340 8.514 -0.174 RESID 6 (A): N 122.100 122.100 119.792 2.308 RESID 6 (A): HA 2.740 2.740 3.652 -0.912 RESID 6 (A): C 177.000 177.000 176.208 0.792 RESID 6 (A): CA 52.300 52.300 52.134 0.166 RESID 6 (A): CB 20.000 20.000 18.965 1.035 RESID 6 (A): H 7.590 7.590 7.394 0.196 RESID 7 (T): N 112.700 112.700 117.334 -4.634 RESID 7 (T): HA 4.390 4.390 4.335 0.055 RESID 7 (T): C 171.700 171.700 175.048 -3.348 RESID 7 (T): CA 59.800 59.800 61.650 -1.849 RESID 7 (T): CB 70.600 70.600 70.082 0.518 RESID 7 (T): H 6.840 6.840 7.929 -1.089 RESID 8 (D): N 114.600 114.600 122.609 -8.009 RESID 8 (D): HA 4.490 4.490 4.300 0.190 RESID 8 (D): C 174.300 174.300 174.407 -0.107 RESID 8 (D): CA 53.500 53.500 55.767 -2.267 RESID 8 (D): CB 39.800 39.800 40.092 -0.292 RESID 8 (D): H 8.170 8.170 8.757 -0.587 RESID 9 (I): N 117.800 117.800 118.478 -0.678 RESID 9 (I): HA 4.810 4.810 5.025 -0.215 RESID 9 (I): C 174.700 174.700 174.321 0.379 RESID 9 (I): CA 60.600 60.600 60.280 0.320 RESID 9 (I): CB 40.300 40.300 40.528 -0.228 RESID 9 (I): H 7.890 7.890 7.505 0.385 RESID 10 (L): N 125.300 125.300 127.824 -2.524 RESID 10 (L): HA 4.960 4.960 4.857 0.103 RESID 10 (L): C 176.100 176.100 175.368 0.732 RESID 10 (L): CA 52.900 52.900 54.128 -1.228 RESID 10 (L): CB 43.100 43.100 44.740 -1.641 RESID 10 (L): H 9.370 9.370 8.314 1.056 RESID 11 (F): N 124.300 124.300 127.410 -3.110 RESID 11 (F): HA 4.670 4.670 4.963 -0.293 RESID 11 (F): C 173.400 173.400 173.864 -0.464 RESID 11 (F): CA 57.000 57.000 55.962 1.038 RESID 11 (F): CB 40.700 40.700 39.400 1.300 RESID 11 (F): H 9.310 9.310 8.498 0.812 RESID 12 (V): N 128.300 128.300 126.324 1.976 RESID 12 (V): HA 4.420 4.420 4.498 -0.078 RESID 12 (V): C 173.900 173.900 175.385 -1.485 RESID 12 (V): CA 60.200 60.200 59.968 0.232 RESID 12 (V): CB 33.100 33.100 31.274 1.826 RESID 12 (V): H 8.380 8.380 7.765 0.615 RESID 13 (G): N 111.800 111.800 111.589 0.211 RESID 13 (G): C 173.800 173.800 173.608 0.192 RESID 13 (G): CA 43.400 43.400 43.482 -0.082 RESID 13 (G): H 9.150 9.150 7.483 1.667 RESID 14 (G): N 107.600 107.600 107.972 -0.372 RESID 14 (G): C 175.400 175.400 173.944 1.456 RESID 14 (G): CA 45.800 45.800 44.975 0.825 RESID 14 (G): H 8.260 8.260 8.127 0.133 RESID 15 (I): N 111.100 111.100 116.014 -4.914 RESID 15 (I): HA 4.040 4.040 4.299 -0.259 RESID 15 (I): C 175.500 175.500 175.441 0.059 RESID 15 (I): CA 60.500 60.500 58.844 1.656 RESID 15 (I): CB 38.500 38.500 39.455 -0.955 RESID 15 (I): H 6.930 6.930 7.134 -0.204 RESID 16 (D): N 122.800 122.800 120.816 1.984 RESID 16 (D): HA 4.580 4.580 4.581 -0.001 RESID 16 (D): C 177.200 177.200 176.636 0.564 RESID 16 (D): CA 53.700 53.700 53.812 -0.112 RESID 16 (D): CB 42.500 42.500 42.667 -0.167 RESID 16 (D): H 8.320 8.320 8.522 -0.202 RESID 17 (E): N 119.600 119.600 122.121 -2.521 RESID 17 (E): HA 4.140 4.140 4.165 -0.025 RESID 17 (E): C 176.800 176.800 176.305 0.495 RESID 17 (E): CA 58.600 58.600 58.207 0.393 RESID 17 (E): CB 29.800 29.800 29.093 0.707 RESID 17 (E): H 8.830 8.830 8.797 0.033 RESID 18 (T): N 111.300 111.300 115.257 -3.957 RESID 18 (T): HA 4.250 4.250 4.388 -0.138 RESID 18 (T): C 175.200 175.200 173.987 1.213 RESID 18 (T): CA 62.600 62.600 61.016 1.585 RESID 18 (T): CB 69.600 69.600 69.257 0.343 RESID 18 (T): H 8.740 8.740 7.815 0.925 RESID 19 (I): N 123.300 123.300 120.286 3.014 RESID 19 (I): HA 3.880 3.880 4.342 -0.462 RESID 19 (I): C 174.300 174.300 174.335 -0.035 RESID 19 (I): CA 59.900 59.900 58.971 0.929 RESID 19 (I): CB 35.600 35.600 38.285 -2.685 RESID 19 (I): H 7.220 7.220 7.500 -0.280 RESID 20 (D): N 125.600 125.600 125.594 0.006 RESID 20 (D): HA 4.640 4.640 4.838 -0.198 RESID 20 (D): C 175.300 175.300 177.219 -1.919 RESID 20 (D): CA 51.500 51.500 52.391 -0.891 RESID 20 (D): CB 43.000 43.000 44.284 -1.284 RESID 20 (D): H 7.790 7.790 8.453 -0.663 RESID 21 (E): N 118.400 118.400 120.993 -2.593 RESID 21 (E): HA 3.630 3.630 3.966 -0.336 RESID 21 (E): C 177.900 177.900 178.226 -0.326 RESID 21 (E): CA 60.900 60.900 60.103 0.797 RESID 21 (E): CB 29.200 29.200 29.680 -0.480 RESID 21 (E): H 9.220 9.220 8.876 0.344 RESID 22 (K): N 119.700 119.700 117.988 1.712 RESID 22 (K): HA 4.060 4.060 4.101 -0.041 RESID 22 (K): C 178.500 178.500 178.604 -0.104 RESID 22 (K): CA 59.300 59.300 59.170 0.130 RESID 22 (K): CB 31.800 31.800 31.481 0.319 RESID 22 (K): H 8.040 8.040 8.560 -0.520 RESID 23 (S): N 114.900 114.900 117.519 -2.619 RESID 23 (S): HA 4.300 4.300 4.298 0.002 RESID 23 (S): C 177.600 177.600 176.673 0.927 RESID 23 (S): CA 61.800 61.800 61.658 0.142 RESID 23 (S): CB 62.900 62.900 62.373 0.527 RESID 23 (S): H 8.240 8.240 7.763 0.477 RESID 24 (L): N 118.800 118.800 121.535 -2.735 RESID 24 (L): HA 4.180 4.180 4.259 -0.079 RESID 24 (L): C 178.700 178.700 178.980 -0.280 RESID 24 (L): CA 57.300 57.300 56.794 0.506 RESID 24 (L): CB 42.100 42.100 41.535 0.565 RESID 24 (L): H 7.750 7.750 7.375 0.375 RESID 25 (Y): N 123.200 123.200 121.574 1.626 RESID 25 (Y): HA 3.630 3.630 4.098 -0.468 RESID 25 (Y): C 178.600 178.600 177.182 1.418 RESID 25 (Y): CA 63.200 63.200 61.436 1.764 RESID 25 (Y): CB 38.200 38.200 38.670 -0.470 RESID 25 (Y): H 8.970 8.970 7.549 1.421 RESID 26 (D): N 119.800 119.800 117.645 2.155 RESID 26 (D): HA 4.270 4.270 4.569 -0.299 RESID 26 (D): C 177.900 177.900 178.098 -0.198 RESID 26 (D): CA 57.700 57.700 57.663 0.037 RESID 26 (D): CB 40.000 40.000 41.086 -1.086 RESID 26 (D): H 8.510 8.510 7.835 0.675 RESID 27 (I): N 114.700 114.700 118.343 -3.643 RESID 27 (I): HA 3.960 3.960 3.925 0.035 RESID 27 (I): C 177.700 177.700 177.591 0.109 RESID 27 (I): CA 63.300 63.300 64.627 -1.327 RESID 27 (I): CB 39.000 39.000 38.456 0.544 RESID 27 (I): H 7.320 7.320 7.752 -0.432 RESID 28 (F): N 116.900 116.900 117.176 -0.276 RESID 28 (F): HA 4.370 4.370 4.555 -0.185 RESID 28 (F): C 179.900 179.900 177.065 2.835 RESID 28 (F): CA 62.300 62.300 58.965 3.336 RESID 28 (F): CB 37.300 37.300 38.645 -1.345 RESID 28 (F): H 8.650 8.650 8.037 0.613 RESID 29 (S): N 120.100 120.100 112.486 7.614 RESID 29 (S): HA 4.410 4.410 4.704 -0.294 RESID 29 (S): C 175.600 175.600 175.361 0.239 RESID 29 (S): CA 61.300 61.300 59.043 2.257 RESID 29 (S): CB 62.200 62.200 63.181 -0.981 RESID 29 (S): H 8.880 8.880 7.740 1.140 RESID 30 (S): N 116.200 116.200 117.030 -0.830 RESID 30 (S): HA 3.940 3.940 4.313 -0.373 RESID 30 (S): C 174.900 174.900 175.387 -0.487 RESID 30 (S): CA 60.400 60.400 60.787 -0.387 RESID 30 (S): CB 62.400 62.400 63.320 -0.920 RESID 30 (S): H 7.270 7.270 8.174 -0.904 RESID 31 (F): N 115.600 115.600 121.591 -5.991 RESID 31 (F): HA 4.280 4.280 4.616 -0.336 RESID 31 (F): C 174.100 174.100 176.232 -2.132 RESID 31 (F): CA 58.900 58.900 58.889 0.011 RESID 31 (F): CB 39.300 39.300 40.306 -1.006 RESID 31 (F): H 6.980 6.980 7.931 -0.951 RESID 32 (G): N 104.900 104.900 107.404 -2.504 RESID 32 (G): C 171.600 171.600 172.520 -0.920 RESID 32 (G): CA 44.300 44.300 44.601 -0.301 RESID 32 (G): H 7.300 7.300 7.592 -0.292 RESID 33 (D): N 116.100 116.100 125.955 -9.855 RESID 33 (D): HA 4.510 4.510 4.471 0.039 RESID 33 (D): C 176.800 176.800 174.866 1.934 RESID 33 (D): CA 55.400 55.400 55.887 -0.487 RESID 33 (D): CB 40.600 40.600 42.038 -1.438 RESID 33 (D): H 8.120 8.120 8.490 -0.370 RESID 34 (I): N 126.400 126.400 119.297 7.103 RESID 34 (I): HA 3.850 3.850 4.032 -0.182 RESID 34 (I): C 176.200 176.200 176.070 0.130 RESID 34 (I): CA 60.200 60.200 58.315 1.885 RESID 34 (I): CB 39.900 39.900 39.056 0.844 RESID 34 (I): H 8.670 8.670 7.830 0.840 RESID 35 (R): N 128.900 128.900 128.001 0.899 RESID 35 (R): HA 4.160 4.160 4.101 0.059 RESID 35 (R): C 175.600 175.600 176.220 -0.620 RESID 35 (R): CA 57.500 57.500 58.430 -0.930 RESID 35 (R): CB 31.700 31.700 30.868 0.832 RESID 35 (R): H 9.320 9.320 8.581 0.739 RESID 36 (N): N 114.300 114.300 114.959 -0.659 RESID 36 (N): HA 4.710 4.710 4.814 -0.104 RESID 36 (N): C 172.000 172.000 173.045 -1.045 RESID 36 (N): CA 53.500 53.500 53.554 -0.054 RESID 36 (N): CB 42.600 42.600 40.717 1.883 RESID 36 (N): H 7.620 7.620 8.070 -0.450 RESID 37 (I): N 122.700 122.700 123.292 -0.592 RESID 37 (I): HA 4.770 4.770 4.427 0.343 RESID 37 (I): C 173.300 173.300 174.582 -1.282 RESID 37 (I): CA 60.600 60.600 60.687 -0.087 RESID 37 (I): CB 41.200 41.200 39.568 1.632 RESID 37 (I): H 8.030 8.030 8.632 -0.602 RESID 38 (E): N 126.700 126.700 128.413 -1.713 RESID 38 (E): HA 4.660 4.660 4.672 -0.012 RESID 38 (E): C 174.800 174.800 174.260 0.540 RESID 38 (E): CA 54.400 54.400 55.308 -0.908 RESID 38 (E): CB 33.400 33.400 31.205 2.195 RESID 38 (E): H 8.870 8.870 8.522 0.348 RESID 39 (V): N 126.400 126.400 127.073 -0.673 RESID 39 (V): CA 58.700 58.700 58.868 -0.168 RESID 39 (V): CB 32.600 32.600 33.094 -0.494 RESID 39 (V): H 8.970 8.970 8.409 0.561 RESID 40 (P): HA 4.230 4.230 4.366 -0.136 RESID 40 (P): C 176.300 176.300 175.383 0.917 RESID 40 (P): CA 63.300 63.300 63.025 0.275 RESID 40 (P): CB 32.500 32.500 31.774 0.726 RESID 41 (L): N 120.700 120.700 125.220 -4.520 RESID 41 (L): HA 4.520 4.520 4.522 -0.002 RESID 41 (L): C 177.900 177.900 176.637 1.263 RESID 41 (L): CA 53.100 53.100 52.709 0.391 RESID 41 (L): CB 44.300 44.300 42.151 2.149 RESID 41 (L): H 8.520 8.520 8.269 0.251 RESID 42 (N): N 121.400 121.400 124.057 -2.657 RESID 42 (N): HA 4.560 4.560 4.636 -0.076 RESID 42 (N): C 176.700 176.700 176.362 0.338 RESID 42 (N): CA 52.900 52.900 53.629 -0.729 RESID 42 (N): CB 39.000 39.000 39.717 -0.717 RESID 42 (N): H 8.740 8.740 8.477 0.263 RESID 43 (M): N 125.500 125.500 123.276 2.224 RESID 43 (M): HA 4.210 4.210 4.362 -0.151 RESID 43 (M): C 177.200 177.200 177.112 0.088 RESID 43 (M): CA 57.100 57.100 56.616 0.484 RESID 43 (M): CB 31.600 31.600 32.198 -0.598 RESID 43 (M): H 9.080 9.080 8.848 0.232 RESID 44 (T): N 114.400 114.400 113.374 1.026 RESID 44 (T): HA 4.160 4.160 4.277 -0.117 RESID 44 (T): C 175.900 175.900 175.733 0.167 RESID 44 (T): CA 65.200 65.200 64.897 0.303 RESID 44 (T): CB 68.700 68.700 69.406 -0.706 RESID 44 (T): H 8.590 8.590 7.817 0.773 RESID 45 (T): N 110.300 110.300 113.985 -3.685 RESID 45 (T): HA 4.160 4.160 4.390 -0.230 RESID 45 (T): C 175.500 175.500 173.561 1.939 RESID 45 (T): CA 62.000 62.000 61.365 0.635 RESID 45 (T): CB 70.000 70.000 69.753 0.247 RESID 45 (T): H 7.610 7.610 7.892 -0.282 RESID 46 (K): N 115.700 115.700 122.447 -6.747 RESID 46 (K): HA 3.720 3.720 3.995 -0.275 RESID 46 (K): C 174.600 174.600 175.219 -0.619 RESID 46 (K): CA 57.600 57.600 57.542 0.058 RESID 46 (K): CB 28.900 28.900 30.887 -1.987 RESID 46 (K): H 8.460 8.460 7.813 0.647 RESID 47 (K): N 117.100 117.100 121.594 -4.494 RESID 47 (K): HA 4.680 4.680 4.629 0.051 RESID 47 (K): C 176.300 176.300 175.808 0.492 RESID 47 (K): CA 54.000 54.000 54.243 -0.243 RESID 47 (K): CB 35.100 35.100 34.459 0.641 RESID 47 (K): H 7.610 7.610 7.862 -0.252 RESID 48 (N): N 117.700 117.700 119.852 -2.152 RESID 48 (N): HA 4.700 4.700 4.672 0.028 RESID 48 (N): C 174.000 174.000 175.689 -1.689 RESID 48 (N): CA 53.600 53.600 52.349 1.251 RESID 48 (N): CB 37.700 37.700 39.408 -1.708 RESID 48 (N): H 8.740 8.740 8.824 -0.084 RESID 49 (R): N 116.800 116.800 117.168 -0.368 RESID 49 (R): HA 4.350 4.350 4.014 0.336 RESID 49 (R): C 177.500 177.500 176.488 1.012 RESID 49 (R): CA 55.600 55.600 56.401 -0.801 RESID 49 (R): CB 31.600 31.600 27.095 4.505 RESID 49 (R): H 8.530 8.530 8.481 0.049 RESID 50 (G): N 108.300 108.300 106.466 1.834 RESID 50 (G): C 173.500 173.500 173.471 0.029 RESID 50 (G): CA 45.800 45.800 45.457 0.343 RESID 50 (G): H 8.900 8.900 8.716 0.184 RESID 51 (F): N 113.900 113.900 116.720 -2.820 RESID 51 (F): HA 5.470 5.470 4.812 0.658 RESID 51 (F): C 172.000 172.000 172.202 -0.202 RESID 51 (F): CA 55.000 55.000 56.022 -1.022 RESID 51 (F): CB 42.700 42.700 40.610 2.090 RESID 51 (F): H 6.910 6.910 7.385 -0.475 RESID 52 (A): N 120.500 120.500 125.449 -4.949 RESID 52 (A): HA 4.630 4.630 4.060 0.570 RESID 52 (A): C 173.900 173.900 174.636 -0.736 RESID 52 (A): CA 50.200 50.200 50.972 -0.772 RESID 52 (A): CB 25.100 25.100 21.835 3.265 RESID 52 (A): H 8.810 8.810 7.734 1.076 RESID 53 (F): N 115.000 115.000 119.425 -4.425 RESID 53 (F): HA 5.660 5.660 4.808 0.852 RESID 53 (F): C 175.600 175.600 174.803 0.797 RESID 53 (F): CA 56.200 56.200 55.787 0.413 RESID 53 (F): CB 42.400 42.400 41.409 0.991 RESID 53 (F): H 8.730 8.730 7.912 0.818 RESID 54 (V): N 122.300 122.300 121.521 0.779 RESID 54 (V): HA 4.100 4.100 4.246 -0.146 RESID 54 (V): C 173.000 173.000 174.207 -1.207 RESID 54 (V): CA 61.700 61.700 61.575 0.125 RESID 54 (V): CB 34.400 34.400 34.457 -0.057 RESID 54 (V): H 9.060 9.060 8.381 0.679 RESID 55 (E): N 127.300 127.300 126.674 0.626 RESID 55 (E): HA 5.160 5.160 4.743 0.417 RESID 55 (E): C 175.900 175.900 175.592 0.308 RESID 55 (E): CA 54.000 54.000 54.785 -0.785 RESID 55 (E): CB 31.700 31.700 31.638 0.062 RESID 55 (E): H 8.860 8.860 8.248 0.612 RESID 56 (Y): N 127.500 127.500 123.196 4.304 RESID 56 (Y): HA 4.520 4.520 4.507 0.013 RESID 56 (Y): C 175.000 175.000 176.539 -1.539 RESID 56 (Y): CA 59.700 59.700 59.044 0.657 RESID 56 (Y): CB 40.200 40.200 40.621 -0.421 RESID 56 (Y): H 9.470 9.470 8.232 1.238 RESID 57 (V): N 119.200 119.200 120.121 -0.921 RESID 57 (V): HA 3.570 3.570 3.975 -0.405 RESID 57 (V): C 177.000 177.000 175.396 1.604 RESID 57 (V): CA 66.300 66.300 64.774 1.526 RESID 57 (V): CB 32.000 32.000 32.375 -0.375 RESID 57 (V): H 7.800 7.800 7.981 -0.181 RESID 58 (E): N 118.500 118.500 118.163 0.337 RESID 58 (E): HA 4.780 4.780 4.583 0.197 RESID 58 (E): C 177.500 177.500 176.808 0.692 RESID 58 (E): CA 53.800 53.800 55.069 -1.269 RESID 58 (E): CB 30.500 30.500 30.672 -0.173 RESID 58 (E): H 9.530 9.530 8.035 1.495 RESID 59 (V): N 125.200 125.200 125.473 -0.273 RESID 59 (V): HA 3.530 3.530 3.806 -0.276 RESID 59 (V): C 177.600 177.600 176.577 1.023 RESID 59 (V): CA 66.100 66.100 65.238 0.862 RESID 59 (V): CB 31.700 31.700 31.770 -0.070 RESID 59 (V): H 8.650 8.650 8.799 -0.149 RESID 60 (D): N 118.500 118.500 120.815 -2.315 RESID 60 (D): HA 4.220 4.220 4.455 -0.235 RESID 60 (D): C 178.300 178.300 177.876 0.424 RESID 60 (D): CA 57.600 57.600 57.810 -0.211 RESID 60 (D): CB 40.500 40.500 40.147 0.353 RESID 60 (D): H 8.970 8.970 8.581 0.389 RESID 61 (D): N 119.900 119.900 120.367 -0.467 RESID 61 (D): HA 4.360 4.360 4.546 -0.186 RESID 61 (D): C 176.800 176.800 178.039 -1.239 RESID 61 (D): CA 56.900 56.900 56.941 -0.041 RESID 61 (D): CB 39.800 39.800 40.627 -0.827 RESID 61 (D): H 6.920 6.920 8.418 -1.498 RESID 62 (A): N 122.700 122.700 123.337 -0.637 RESID 62 (A): HA 3.380 3.380 3.157 0.223 RESID 62 (A): C 171.600 171.600 178.904 -7.304 RESID 62 (A): CA 55.100 55.100 55.298 -0.198 RESID 62 (A): CB 18.200 18.200 18.293 -0.092 RESID 62 (A): H 6.910 6.910 7.698 -0.788 RESID 63 (K): N 116.200 116.200 118.729 -2.529 RESID 63 (K): HA 4.190 4.190 3.905 0.285 RESID 63 (K): C 179.200 179.200 179.139 0.061 RESID 63 (K): CA 59.300 59.300 59.812 -0.512 RESID 63 (K): CB 32.600 32.600 32.297 0.303 RESID 63 (K): H 8.020 8.020 7.614 0.406 RESID 64 (H): N 117.400 117.400 117.163 0.237 RESID 64 (H): HA 4.310 4.310 4.429 -0.119 RESID 64 (H): CA 58.000 58.000 58.502 -0.502 RESID 64 (H): CB 29.100 29.100 29.973 -0.873 RESID 64 (H): H 7.460 7.460 7.492 -0.032 RESID 65 (A): N 123.700 123.700 121.419 2.281 RESID 65 (A): HA 2.170 2.170 3.882 -1.712 RESID 65 (A): C 178.700 178.700 179.875 -1.175 RESID 65 (A): CA 54.800 54.800 54.635 0.165 RESID 65 (A): CB 19.400 19.400 18.405 0.994 RESID 65 (A): H 8.190 8.190 7.742 0.448 RESID 66 (L): N 119.800 119.800 119.772 0.028 RESID 66 (L): HA 3.430 3.430 3.974 -0.544 RESID 66 (L): C 178.700 178.700 178.946 -0.246 RESID 66 (L): CA 59.700 59.700 57.667 2.033 RESID 66 (L): CB 41.100 41.100 41.564 -0.464 RESID 66 (L): H 8.340 8.340 7.616 0.724 RESID 67 (Y): N 116.200 116.200 115.001 1.199 RESID 67 (Y): HA 4.010 4.010 4.297 -0.287 RESID 67 (Y): C 177.700 177.700 177.072 0.628 RESID 67 (Y): CA 60.500 60.500 61.287 -0.787 RESID 67 (Y): CB 38.100 38.100 38.082 0.018 RESID 67 (Y): H 7.760 7.760 7.682 0.078 RESID 68 (N): N 113.900 113.900 115.490 -1.590 RESID 68 (N): HA 4.430 4.430 4.730 -0.300 RESID 68 (N): C 176.400 176.400 175.499 0.901 RESID 68 (N): CA 55.600 55.600 53.579 2.021 RESID 68 (N): CB 41.400 41.400 39.106 2.293 RESID 68 (N): H 7.480 7.480 7.753 -0.273 RESID 69 (M): N 114.900 114.900 116.961 -2.061 RESID 69 (M): HA 4.760 4.760 4.446 0.314 RESID 69 (M): C 177.000 177.000 177.131 -0.131 RESID 69 (M): CA 53.500 53.500 56.142 -2.642 RESID 69 (M): CB 31.100 31.100 33.219 -2.119 RESID 69 (M): H 8.310 8.310 7.487 0.823 RESID 70 (N): N 117.700 117.700 120.466 -2.766 RESID 70 (N): HA 4.370 4.370 4.401 -0.031 RESID 70 (N): C 176.400 176.400 175.778 0.622 RESID 70 (N): CA 56.100 56.100 55.299 0.801 RESID 70 (N): CB 38.700 38.700 37.543 1.157 RESID 70 (N): H 7.660 7.660 8.054 -0.394 RESID 71 (N): N 121.500 121.500 117.050 4.450 RESID 71 (N): HA 4.510 4.510 4.684 -0.174 RESID 71 (N): C 173.300 173.300 175.038 -1.738 RESID 71 (N): CA 55.800 55.800 52.892 2.908 RESID 71 (N): CB 38.200 38.200 38.299 -0.099 RESID 71 (N): H 8.600 8.600 8.406 0.194 RESID 72 (F): N 122.300 122.300 121.867 0.433 RESID 72 (F): HA 4.190 4.190 4.594 -0.404 RESID 72 (F): C 174.100 174.100 174.068 0.032 RESID 72 (F): CA 58.700 58.700 56.958 1.742 RESID 72 (F): CB 41.300 41.300 41.760 -0.460 RESID 72 (F): H 7.870 7.870 7.550 0.320 RESID 73 (E): N 126.100 126.100 126.194 -0.094 RESID 73 (E): HA 4.230 4.230 4.355 -0.125 RESID 73 (E): C 173.000 173.000 173.986 -0.986 RESID 73 (E): CA 55.600 55.600 54.651 0.949 RESID 73 (E): CB 30.300 30.300 32.428 -2.128 RESID 73 (E): H 7.690 7.690 7.502 0.188 RESID 74 (L): N 128.900 128.900 126.933 1.967 RESID 74 (L): HA 4.520 4.520 4.233 0.287 RESID 74 (L): C 175.500 175.500 175.762 -0.262 RESID 74 (L): CA 53.300 53.300 54.482 -1.182 RESID 74 (L): CB 44.600 44.600 42.864 1.736 RESID 74 (L): H 8.620 8.620 8.170 0.450 RESID 75 (N): N 126.800 126.800 122.195 4.605 RESID 75 (N): HA 4.210 4.210 4.492 -0.282 RESID 75 (N): C 175.600 175.600 175.690 -0.090 RESID 75 (N): CA 53.900 53.900 53.913 -0.013 RESID 75 (N): CB 36.900 36.900 37.258 -0.358 RESID 75 (N): H 9.520 9.520 8.957 0.563 RESID 76 (G): N 102.300 102.300 103.955 -1.655 RESID 76 (G): C 173.600 173.600 173.239 0.361 RESID 76 (G): CA 45.300 45.300 45.461 -0.161 RESID 76 (G): H 8.500 8.500 8.362 0.138 RESID 77 (K): N 120.800 120.800 119.093 1.707 RESID 77 (K): HA 4.570 4.570 4.415 0.155 RESID 77 (K): C 175.100 175.100 175.254 -0.154 RESID 77 (K): CA 54.200 54.200 54.737 -0.537 RESID 77 (K): CB 34.500 34.500 34.802 -0.302 RESID 77 (K): H 7.580 7.580 7.663 -0.083 RESID 78 (R): N 123.300 123.300 124.474 -1.174 RESID 78 (R): HA 4.480 4.480 4.307 0.173 RESID 78 (R): C 176.600 176.600 175.742 0.858 RESID 78 (R): CA 55.300 55.300 55.350 -0.050 RESID 78 (R): CB 30.300 30.300 30.239 0.061 RESID 78 (R): H 8.580 8.580 8.497 0.083 RESID 79 (I): N 120.100 120.100 122.453 -2.353 RESID 79 (I): HA 4.700 4.700 4.415 0.285 RESID 79 (I): C 175.200 175.200 174.223 0.977 RESID 79 (I): CA 60.000 60.000 59.207 0.793 RESID 79 (I): CB 39.400 39.400 40.139 -0.739 RESID 79 (I): H 8.450 8.450 8.409 0.041 RESID 80 (H): N 119.900 119.900 124.761 -4.861 RESID 80 (H): HA 5.190 5.190 4.859 0.331 RESID 80 (H): C 173.600 173.600 173.881 -0.281 RESID 80 (H): CA 53.800 53.800 55.549 -1.749 RESID 80 (H): CB 31.300 31.300 32.240 -0.941 RESID 80 (H): H 8.580 8.580 8.155 0.425 RESID 81 (V): N 123.800 123.800 125.656 -1.856 RESID 81 (V): HA 5.280 5.280 5.000 0.280 RESID 81 (V): C 173.600 173.600 174.947 -1.347 RESID 81 (V): CA 60.200 60.200 60.896 -0.696 RESID 81 (V): CB 35.000 35.000 33.587 1.413 RESID 81 (V): H 8.650 8.650 8.361 0.289 RESID 82 (N): N 121.100 121.100 123.565 -2.465 RESID 82 (N): HA 4.750 4.750 5.004 -0.254 RESID 82 (N): C 174.000 174.000 172.963 1.037 RESID 82 (N): CA 51.900 51.900 51.661 0.239 RESID 82 (N): CB 42.900 42.900 41.781 1.119 RESID 82 (N): H 8.890 8.890 8.471 0.419 RESID 83 (Y): N 120.400 120.400 119.883 0.517 RESID 83 (Y): HA 4.800 4.800 4.746 0.054 RESID 83 (Y): C 177.100 177.100 174.732 2.368 RESID 83 (Y): CA 59.400 59.400 58.439 0.961 RESID 83 (Y): CB 38.700 38.700 39.794 -1.094 RESID 83 (Y): H 8.480 8.480 8.691 -0.211 RESID 84 (S): N 118.000 118.000 117.426 0.574 RESID 84 (S): HA 4.520 4.520 4.311 0.209 RESID 84 (S): C 174.100 174.100 172.857 1.243 RESID 84 (S): CA 57.700 57.700 56.882 0.818 RESID 84 (S): CB 64.300 64.300 64.897 -0.597 RESID 84 (S): H 9.040 9.040 7.513 1.527 RESID 85 (K): N 125.300 125.300 121.340 3.960 RESID 85 (K): HA 4.440 4.440 4.350 0.090 RESID 85 (K): C 175.600 175.600 174.981 0.619 RESID 85 (K): CA 56.300 56.300 55.481 0.819 RESID 85 (K): CB 33.700 33.700 32.400 1.300 RESID 85 (K): H 8.410 8.410 8.008 0.402 N HA C CA CB H RESID 0 (H): 2.213 -0.031 1.966 -0.201 -0.076 0.561 RESID 1 (M): 1.826 -0.928 1.538 0.861 -2.272 0.318 RESID 2 (S): -1.157 -0.267 -0.171 -1.349 -0.516 -0.704 RESID 3 (D): 4.596 -0.107 0.792 0.315 -0.027 -0.118 RESID 4 (N): -0.594 -0.063 -0.410 1.030 0.371 0.551 RESID 5 (N): -0.531 -0.054 -0.687 -0.213 -0.076 -0.174 RESID 6 (A): 2.308 -0.912 0.792 0.166 1.035 0.196 RESID 7 (T): -4.634 0.055 -3.348 -1.849 0.518 -1.089 RESID 8 (D): -8.009 0.190 -0.107 -2.267 -0.292 -0.587 RESID 9 (I): -0.678 -0.215 0.379 0.320 -0.228 0.385 RESID 10 (L): -2.524 0.103 0.732 -1.228 -1.641 1.056 RESID 11 (F): -3.110 -0.293 -0.464 1.038 1.300 0.812 RESID 12 (V): 1.976 -0.078 -1.485 0.232 1.826 0.615 RESID 13 (G): 0.211 ----- 0.192 -0.082 ----- 1.667 RESID 14 (G): -0.372 ----- 1.456 0.825 ----- 0.133 RESID 15 (I): -4.914 -0.259 0.059 1.656 -0.955 -0.204 RESID 16 (D): 1.984 -0.001 0.564 -0.112 -0.167 -0.202 RESID 17 (E): -2.521 -0.025 0.495 0.393 0.707 0.033 RESID 18 (T): -3.957 -0.138 1.213 1.585 0.343 0.925 RESID 19 (I): 3.014 -0.462 -0.035 0.929 -2.685 -0.280 RESID 20 (D): 0.006 -0.198 -1.919 -0.891 -1.284 -0.663 RESID 21 (E): -2.593 -0.336 -0.326 0.797 -0.480 0.344 RESID 22 (K): 1.712 -0.041 -0.104 0.130 0.319 -0.520 RESID 23 (S): -2.619 0.002 0.927 0.142 0.527 0.477 RESID 24 (L): -2.735 -0.079 -0.280 0.506 0.565 0.375 RESID 25 (Y): 1.626 -0.468 1.418 1.764 -0.470 1.421 RESID 26 (D): 2.155 -0.299 -0.198 0.037 -1.086 0.675 RESID 27 (I): -3.643 0.035 0.109 -1.327 0.544 -0.432 RESID 28 (F): -0.276 -0.185 2.835 3.336 -1.345 0.613 RESID 29 (S): 7.614 -0.294 0.239 2.257 -0.981 1.140 RESID 30 (S): -0.830 -0.373 -0.487 -0.387 -0.920 -0.904 RESID 31 (F): -5.991 -0.336 -2.132 0.011 -1.006 -0.951 RESID 32 (G): -2.504 ----- -0.920 -0.301 ----- -0.292 RESID 33 (D): -9.855 0.039 1.934 -0.487 -1.438 -0.370 RESID 34 (I): 7.103 -0.182 0.130 1.885 0.844 0.840 RESID 35 (R): 0.899 0.059 -0.620 -0.930 0.832 0.739 RESID 36 (N): -0.659 -0.104 -1.045 -0.054 1.883 -0.450 RESID 37 (I): -0.592 0.343 -1.282 -0.087 1.632 -0.602 RESID 38 (E): -1.713 -0.012 0.540 -0.908 2.195 0.348 RESID 39 (V): -0.673 ----- ----- -0.168 -0.494 0.561 RESID 40 (P): ----- -0.136 0.917 0.275 0.726 ----- RESID 41 (L): -4.520 -0.002 1.263 0.391 2.149 0.251 RESID 42 (N): -2.657 -0.076 0.338 -0.729 -0.717 0.263 RESID 43 (M): 2.224 -0.151 0.088 0.484 -0.598 0.232 RESID 44 (T): 1.026 -0.117 0.167 0.303 -0.706 0.773 RESID 45 (T): -3.685 -0.230 1.939 0.635 0.247 -0.282 RESID 46 (K): -6.747 -0.275 -0.619 0.058 -1.987 0.647 RESID 47 (K): -4.494 0.051 0.492 -0.243 0.641 -0.252 RESID 48 (N): -2.152 0.028 -1.689 1.251 -1.708 -0.084 RESID 49 (R): -0.368 0.336 1.012 -0.801 4.505 0.049 RESID 50 (G): 1.834 ----- 0.029 0.343 ----- 0.184 RESID 51 (F): -2.820 0.658 -0.202 -1.022 2.090 -0.475 RESID 52 (A): -4.949 0.570 -0.736 -0.772 3.265 1.076 RESID 53 (F): -4.425 0.852 0.797 0.413 0.991 0.818 RESID 54 (V): 0.779 -0.146 -1.207 0.125 -0.057 0.679 RESID 55 (E): 0.626 0.417 0.308 -0.785 0.062 0.612 RESID 56 (Y): 4.304 0.013 -1.539 0.657 -0.421 1.238 RESID 57 (V): -0.921 -0.405 1.604 1.526 -0.375 -0.181 RESID 58 (E): 0.337 0.197 0.692 -1.269 -0.173 1.495 RESID 59 (V): -0.273 -0.276 1.023 0.862 -0.070 -0.149 RESID 60 (D): -2.315 -0.235 0.424 -0.211 0.353 0.389 RESID 61 (D): -0.467 -0.186 -1.239 -0.041 -0.827 -1.498 RESID 62 (A): -0.637 0.223 -7.304 -0.198 -0.092 -0.788 RESID 63 (K): -2.529 0.285 0.061 -0.512 0.303 0.406 RESID 64 (H): 0.237 -0.119 ----- -0.502 -0.873 -0.032 RESID 65 (A): 2.281 -1.712 -1.175 0.165 0.994 0.448 RESID 66 (L): 0.028 -0.544 -0.246 2.033 -0.464 0.724 RESID 67 (Y): 1.199 -0.287 0.628 -0.787 0.018 0.078 RESID 68 (N): -1.590 -0.300 0.901 2.021 2.293 -0.273 RESID 69 (M): -2.061 0.314 -0.131 -2.642 -2.119 0.823 RESID 70 (N): -2.766 -0.031 0.622 0.801 1.157 -0.394 RESID 71 (N): 4.450 -0.174 -1.738 2.908 -0.099 0.194 RESID 72 (F): 0.433 -0.404 0.032 1.742 -0.460 0.320 RESID 73 (E): -0.094 -0.125 -0.986 0.949 -2.128 0.188 RESID 74 (L): 1.967 0.287 -0.262 -1.182 1.736 0.450 RESID 75 (N): 4.605 -0.282 -0.090 -0.013 -0.358 0.563 RESID 76 (G): -1.655 ----- 0.361 -0.161 ----- 0.138 RESID 77 (K): 1.707 0.155 -0.154 -0.537 -0.302 -0.083 RESID 78 (R): -1.174 0.173 0.858 -0.050 0.061 0.083 RESID 79 (I): -2.353 0.285 0.977 0.793 -0.739 0.041 RESID 80 (H): -4.861 0.331 -0.281 -1.749 -0.941 0.425 RESID 81 (V): -1.856 0.280 -1.347 -0.696 1.413 0.289 RESID 82 (N): -2.465 -0.254 1.037 0.239 1.119 0.419 RESID 83 (Y): 0.517 0.054 2.368 0.961 -1.094 -0.211 RESID 84 (S): 0.574 0.209 1.243 0.818 -0.597 1.527 RESID 85 (K): 3.960 0.090 0.619 0.819 1.300 0.402 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 86 Average Difference: 0.711 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 91 Average Difference: 0.061 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 85 Average Difference: -0.010 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 87 Average Difference: -0.158 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 82 Average Difference: -0.061 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 86 Average Difference: -0.206 +/- 0.610 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 114.643 0.957 RESID -1 (S): HA 4.410 4.410 4.752 -0.342 RESID -1 (S): C 172.000 172.000 172.949 -0.949 RESID -1 (S): CA 58.200 58.200 57.614 0.586 RESID -1 (S): CB 63.900 63.900 65.059 -1.159 RESID -1 (S): H 8.670 8.670 8.746 -0.076 RESID 0 (H): N 121.200 121.200 119.722 1.478 RESID 0 (H): HA 4.590 4.590 4.553 0.037 RESID 0 (H): C 174.800 174.800 174.142 0.658 RESID 0 (H): CA 56.100 56.100 56.575 -0.475 RESID 0 (H): CB 29.900 29.900 30.963 -1.063 RESID 0 (H): H 8.730 8.730 7.824 0.906 RESID 1 (M): N 121.800 121.800 122.462 -0.662 RESID 1 (M): HA 4.370 4.370 4.791 -0.421 RESID 1 (M): C 176.300 176.300 174.888 1.412 RESID 1 (M): CA 55.700 55.700 55.175 0.526 RESID 1 (M): CB 32.800 32.800 34.032 -1.232 RESID 1 (M): H 8.450 8.450 8.491 -0.041 RESID 2 (S): N 116.700 116.700 119.292 -2.592 RESID 2 (S): HA 4.370 4.370 4.744 -0.374 RESID 2 (S): C 174.200 174.200 173.110 1.090 RESID 2 (S): CA 58.400 58.400 57.984 0.416 RESID 2 (S): CB 63.800 63.800 64.652 -0.852 RESID 2 (S): H 8.410 8.410 8.345 0.064 RESID 3 (D): N 122.100 122.100 121.544 0.556 RESID 3 (D): HA 4.550 4.550 4.894 -0.344 RESID 3 (D): C 176.100 176.100 174.470 1.630 RESID 3 (D): CA 54.500 54.500 54.059 0.441 RESID 3 (D): CB 41.200 41.200 40.519 0.681 RESID 3 (D): H 8.340 8.340 8.476 -0.136 RESID 4 (N): N 119.100 119.100 117.222 1.878 RESID 4 (N): HA 4.580 4.580 4.874 -0.294 RESID 4 (N): C 174.900 174.900 175.333 -0.433 RESID 4 (N): CA 53.700 53.700 52.563 1.137 RESID 4 (N): CB 38.900 38.900 40.237 -1.337 RESID 4 (N): H 8.420 8.420 7.826 0.594 RESID 5 (N): N 118.400 118.400 118.980 -0.580 RESID 5 (N): HA 4.540 4.540 4.590 -0.050 RESID 5 (N): C 173.900 173.900 174.258 -0.358 RESID 5 (N): CA 53.200 53.200 53.518 -0.318 RESID 5 (N): CB 38.700 38.700 39.008 -0.308 RESID 5 (N): H 8.340 8.340 8.725 -0.385 RESID 6 (A): N 122.100 122.100 119.623 2.477 RESID 6 (A): HA 2.740 2.740 3.368 -0.628 RESID 6 (A): C 177.000 177.000 175.427 1.573 RESID 6 (A): CA 52.300 52.300 51.729 0.571 RESID 6 (A): CB 20.000 20.000 18.872 1.128 RESID 6 (A): H 7.590 7.590 7.297 0.293 RESID 7 (T): N 112.700 112.700 117.080 -4.380 RESID 7 (T): HA 4.390 4.390 4.406 -0.016 RESID 7 (T): C 171.700 171.700 175.104 -3.404 RESID 7 (T): CA 59.800 59.800 60.731 -0.931 RESID 7 (T): CB 70.600 70.600 70.218 0.382 RESID 7 (T): H 6.840 6.840 7.804 -0.964 RESID 8 (D): N 114.600 114.600 123.477 -8.877 RESID 8 (D): HA 4.490 4.490 4.309 0.181 RESID 8 (D): C 174.300 174.300 174.346 -0.046 RESID 8 (D): CA 53.500 53.500 55.674 -2.174 RESID 8 (D): CB 39.800 39.800 39.865 -0.065 RESID 8 (D): H 8.170 8.170 8.749 -0.579 RESID 9 (I): N 117.800 117.800 118.392 -0.592 RESID 9 (I): HA 4.810 4.810 4.319 0.491 RESID 9 (I): C 174.700 174.700 174.196 0.504 RESID 9 (I): CA 60.600 60.600 60.598 0.002 RESID 9 (I): CB 40.300 40.300 40.050 0.250 RESID 9 (I): H 7.890 7.890 7.472 0.418 RESID 10 (L): N 125.300 125.300 127.627 -2.327 RESID 10 (L): HA 4.960 4.960 4.935 0.025 RESID 10 (L): C 176.100 176.100 175.335 0.765 RESID 10 (L): CA 52.900 52.900 53.881 -0.981 RESID 10 (L): CB 43.100 43.100 44.106 -1.006 RESID 10 (L): H 9.370 9.370 8.275 1.095 RESID 11 (F): N 124.300 124.300 127.231 -2.931 RESID 11 (F): HA 4.670 4.670 4.813 -0.143 RESID 11 (F): C 173.400 173.400 174.313 -0.913 RESID 11 (F): CA 57.000 57.000 57.837 -0.837 RESID 11 (F): CB 40.700 40.700 40.757 -0.057 RESID 11 (F): H 9.310 9.310 8.799 0.511 RESID 12 (V): N 128.300 128.300 126.646 1.654 RESID 12 (V): HA 4.420 4.420 4.316 0.104 RESID 12 (V): C 173.900 173.900 174.741 -0.841 RESID 12 (V): CA 60.200 60.200 60.151 0.049 RESID 12 (V): CB 33.100 33.100 34.995 -1.895 RESID 12 (V): H 8.380 8.380 7.873 0.507 RESID 13 (G): N 111.800 111.800 110.859 0.941 RESID 13 (G): C 173.800 173.800 173.864 -0.064 RESID 13 (G): CA 43.400 43.400 43.543 -0.143 RESID 13 (G): H 9.150 9.150 8.495 0.655 RESID 14 (G): N 107.600 107.600 107.418 0.182 RESID 14 (G): C 175.400 175.400 174.091 1.309 RESID 14 (G): CA 45.800 45.800 44.609 1.191 RESID 14 (G): H 8.260 8.260 8.402 -0.142 RESID 15 (I): N 111.100 111.100 122.043 -10.943 RESID 15 (I): HA 4.040 4.040 4.340 -0.300 RESID 15 (I): C 175.500 175.500 175.310 0.190 RESID 15 (I): CA 60.500 60.500 59.094 1.406 RESID 15 (I): CB 38.500 38.500 39.813 -1.313 RESID 15 (I): H 6.930 6.930 7.561 -0.631 RESID 16 (D): N 122.800 122.800 121.166 1.634 RESID 16 (D): HA 4.580 4.580 4.533 0.047 RESID 16 (D): C 177.200 177.200 176.765 0.435 RESID 16 (D): CA 53.700 53.700 54.017 -0.318 RESID 16 (D): CB 42.500 42.500 42.329 0.171 RESID 16 (D): H 8.320 8.320 8.630 -0.310 RESID 17 (E): N 119.600 119.600 117.784 1.816 RESID 17 (E): HA 4.140 4.140 4.271 -0.131 RESID 17 (E): C 176.800 176.800 175.983 0.817 RESID 17 (E): CA 58.600 58.600 56.957 1.643 RESID 17 (E): CB 29.800 29.800 28.885 0.915 RESID 17 (E): H 8.830 8.830 8.723 0.107 RESID 18 (T): N 111.300 111.300 114.599 -3.299 RESID 18 (T): HA 4.250 4.250 4.550 -0.300 RESID 18 (T): C 175.200 175.200 174.436 0.764 RESID 18 (T): CA 62.600 62.600 60.858 1.742 RESID 18 (T): CB 69.600 69.600 69.359 0.241 RESID 18 (T): H 8.740 8.740 7.782 0.958 RESID 19 (I): N 123.300 123.300 119.254 4.046 RESID 19 (I): HA 3.880 3.880 4.301 -0.421 RESID 19 (I): C 174.300 174.300 174.294 0.006 RESID 19 (I): CA 59.900 59.900 58.694 1.206 RESID 19 (I): CB 35.600 35.600 38.295 -2.695 RESID 19 (I): H 7.220 7.220 7.393 -0.173 RESID 20 (D): N 125.600 125.600 123.114 2.486 RESID 20 (D): HA 4.640 4.640 4.795 -0.155 RESID 20 (D): C 175.300 175.300 176.938 -1.638 RESID 20 (D): CA 51.500 51.500 53.291 -1.791 RESID 20 (D): CB 43.000 43.000 43.478 -0.478 RESID 20 (D): H 7.790 7.790 8.292 -0.502 RESID 21 (E): N 118.400 118.400 121.825 -3.425 RESID 21 (E): HA 3.630 3.630 3.966 -0.336 RESID 21 (E): C 177.900 177.900 177.973 -0.073 RESID 21 (E): CA 60.900 60.900 59.974 0.926 RESID 21 (E): CB 29.200 29.200 29.598 -0.398 RESID 21 (E): H 9.220 9.220 8.859 0.361 RESID 22 (K): N 119.700 119.700 117.432 2.268 RESID 22 (K): HA 4.060 4.060 4.181 -0.121 RESID 22 (K): C 178.500 178.500 178.677 -0.177 RESID 22 (K): CA 59.300 59.300 58.952 0.348 RESID 22 (K): CB 31.800 31.800 31.341 0.459 RESID 22 (K): H 8.040 8.040 8.520 -0.480 RESID 23 (S): N 114.900 114.900 116.833 -1.933 RESID 23 (S): HA 4.300 4.300 4.311 -0.011 RESID 23 (S): C 177.600 177.600 176.465 1.135 RESID 23 (S): CA 61.800 61.800 61.394 0.406 RESID 23 (S): CB 62.900 62.900 62.496 0.404 RESID 23 (S): H 8.240 8.240 8.179 0.061 RESID 24 (L): N 118.800 118.800 121.488 -2.688 RESID 24 (L): HA 4.180 4.180 4.218 -0.038 RESID 24 (L): C 178.700 178.700 178.907 -0.207 RESID 24 (L): CA 57.300 57.300 56.853 0.447 RESID 24 (L): CB 42.100 42.100 41.471 0.629 RESID 24 (L): H 7.750 7.750 7.389 0.361 RESID 25 (Y): N 123.200 123.200 120.846 2.354 RESID 25 (Y): HA 3.630 3.630 4.061 -0.431 RESID 25 (Y): C 178.600 178.600 177.256 1.344 RESID 25 (Y): CA 63.200 63.200 61.038 2.162 RESID 25 (Y): CB 38.200 38.200 38.585 -0.385 RESID 25 (Y): H 8.970 8.970 7.497 1.473 RESID 26 (D): N 119.800 119.800 119.448 0.352 RESID 26 (D): HA 4.270 4.270 4.508 -0.238 RESID 26 (D): C 177.900 177.900 179.281 -1.381 RESID 26 (D): CA 57.700 57.700 57.382 0.318 RESID 26 (D): CB 40.000 40.000 41.152 -1.152 RESID 26 (D): H 8.510 8.510 7.750 0.760 RESID 27 (I): N 114.700 114.700 120.142 -5.442 RESID 27 (I): HA 3.960 3.960 3.904 0.056 RESID 27 (I): C 177.700 177.700 177.912 -0.212 RESID 27 (I): CA 63.300 63.300 64.958 -1.658 RESID 27 (I): CB 39.000 39.000 38.317 0.683 RESID 27 (I): H 7.320 7.320 7.759 -0.439 RESID 28 (F): N 116.900 116.900 115.273 1.627 RESID 28 (F): HA 4.370 4.370 4.551 -0.181 RESID 28 (F): C 179.900 179.900 176.506 3.394 RESID 28 (F): CA 62.300 62.300 58.455 3.845 RESID 28 (F): CB 37.300 37.300 38.475 -1.175 RESID 28 (F): H 8.650 8.650 8.363 0.287 RESID 29 (S): N 120.100 120.100 112.382 7.718 RESID 29 (S): HA 4.410 4.410 4.742 -0.332 RESID 29 (S): C 175.600 175.600 175.488 0.112 RESID 29 (S): CA 61.300 61.300 59.281 2.019 RESID 29 (S): CB 62.200 62.200 63.526 -1.326 RESID 29 (S): H 8.880 8.880 7.546 1.334 RESID 30 (S): N 116.200 116.200 117.377 -1.177 RESID 30 (S): HA 3.940 3.940 4.296 -0.356 RESID 30 (S): C 174.900 174.900 175.639 -0.739 RESID 30 (S): CA 60.400 60.400 60.820 -0.420 RESID 30 (S): CB 62.400 62.400 63.158 -0.758 RESID 30 (S): H 7.270 7.270 8.209 -0.939 RESID 31 (F): N 115.600 115.600 121.715 -6.115 RESID 31 (F): HA 4.280 4.280 4.580 -0.300 RESID 31 (F): C 174.100 174.100 176.326 -2.226 RESID 31 (F): CA 58.900 58.900 58.986 -0.086 RESID 31 (F): CB 39.300 39.300 39.977 -0.678 RESID 31 (F): H 6.980 6.980 8.106 -1.126 RESID 32 (G): N 104.900 104.900 106.978 -2.078 RESID 32 (G): C 171.600 171.600 172.745 -1.145 RESID 32 (G): CA 44.300 44.300 44.632 -0.332 RESID 32 (G): H 7.300 7.300 7.565 -0.265 RESID 33 (D): N 116.100 116.100 126.451 -10.351 RESID 33 (D): HA 4.510 4.510 4.562 -0.052 RESID 33 (D): C 176.800 176.800 174.504 2.296 RESID 33 (D): CA 55.400 55.400 55.494 -0.094 RESID 33 (D): CB 40.600 40.600 42.193 -1.593 RESID 33 (D): H 8.120 8.120 8.459 -0.339 RESID 34 (I): N 126.400 126.400 118.917 7.483 RESID 34 (I): HA 3.850 3.850 4.105 -0.255 RESID 34 (I): C 176.200 176.200 176.092 0.108 RESID 34 (I): CA 60.200 60.200 58.174 2.026 RESID 34 (I): CB 39.900 39.900 39.386 0.514 RESID 34 (I): H 8.670 8.670 8.041 0.629 RESID 35 (R): N 128.900 128.900 125.528 3.372 RESID 35 (R): HA 4.160 4.160 4.196 -0.036 RESID 35 (R): C 175.600 175.600 176.040 -0.440 RESID 35 (R): CA 57.500 57.500 58.107 -0.607 RESID 35 (R): CB 31.700 31.700 31.191 0.509 RESID 35 (R): H 9.320 9.320 8.392 0.928 RESID 36 (N): N 114.300 114.300 115.698 -1.398 RESID 36 (N): HA 4.710 4.710 4.792 -0.082 RESID 36 (N): C 172.000 172.000 172.986 -0.986 RESID 36 (N): CA 53.500 53.500 53.334 0.167 RESID 36 (N): CB 42.600 42.600 40.657 1.943 RESID 36 (N): H 7.620 7.620 8.096 -0.476 RESID 37 (I): N 122.700 122.700 123.766 -1.066 RESID 37 (I): HA 4.770 4.770 4.503 0.267 RESID 37 (I): C 173.300 173.300 174.785 -1.485 RESID 37 (I): CA 60.600 60.600 60.838 -0.238 RESID 37 (I): CB 41.200 41.200 39.766 1.434 RESID 37 (I): H 8.030 8.030 8.471 -0.441 RESID 38 (E): N 126.700 126.700 129.424 -2.724 RESID 38 (E): HA 4.660 4.660 4.666 -0.006 RESID 38 (E): C 174.800 174.800 174.211 0.589 RESID 38 (E): CA 54.400 54.400 55.509 -1.109 RESID 38 (E): CB 33.400 33.400 31.104 2.296 RESID 38 (E): H 8.870 8.870 8.548 0.322 RESID 39 (V): N 126.400 126.400 127.400 -1.000 RESID 39 (V): CA 58.700 58.700 58.767 -0.067 RESID 39 (V): CB 32.600 32.600 33.225 -0.625 RESID 39 (V): H 8.970 8.970 8.315 0.655 RESID 40 (P): HA 4.230 4.230 4.331 -0.101 RESID 40 (P): C 176.300 176.300 175.279 1.021 RESID 40 (P): CA 63.300 63.300 62.702 0.598 RESID 40 (P): CB 32.500 32.500 32.198 0.302 RESID 41 (L): N 120.700 120.700 123.038 -2.338 RESID 41 (L): HA 4.520 4.520 4.615 -0.095 RESID 41 (L): C 177.900 177.900 175.638 2.262 RESID 41 (L): CA 53.100 53.100 53.379 -0.279 RESID 41 (L): CB 44.300 44.300 45.880 -1.580 RESID 41 (L): H 8.520 8.520 8.126 0.394 RESID 42 (N): N 121.400 121.400 122.254 -0.854 RESID 42 (N): HA 4.560 4.560 4.911 -0.351 RESID 42 (N): C 176.700 176.700 176.003 0.697 RESID 42 (N): CA 52.900 52.900 52.204 0.696 RESID 42 (N): CB 39.000 39.000 39.867 -0.867 RESID 42 (N): H 8.740 8.740 8.243 0.497 RESID 43 (M): N 125.500 125.500 125.805 -0.305 RESID 43 (M): HA 4.210 4.210 4.427 -0.217 RESID 43 (M): C 177.200 177.200 176.727 0.473 RESID 43 (M): CA 57.100 57.100 56.759 0.341 RESID 43 (M): CB 31.600 31.600 31.779 -0.179 RESID 43 (M): H 9.080 9.080 9.107 -0.027 RESID 44 (T): N 114.400 114.400 114.667 -0.267 RESID 44 (T): HA 4.160 4.160 4.323 -0.163 RESID 44 (T): C 175.900 175.900 175.966 -0.066 RESID 44 (T): CA 65.200 65.200 64.898 0.301 RESID 44 (T): CB 68.700 68.700 69.150 -0.450 RESID 44 (T): H 8.590 8.590 7.932 0.658 RESID 45 (T): N 110.300 110.300 113.906 -3.606 RESID 45 (T): HA 4.160 4.160 4.382 -0.222 RESID 45 (T): C 175.500 175.500 173.691 1.809 RESID 45 (T): CA 62.000 62.000 61.149 0.851 RESID 45 (T): CB 70.000 70.000 69.575 0.425 RESID 45 (T): H 7.610 7.610 7.559 0.051 RESID 46 (K): N 115.700 115.700 122.078 -6.378 RESID 46 (K): HA 3.720 3.720 3.938 -0.218 RESID 46 (K): C 174.600 174.600 173.841 0.759 RESID 46 (K): CA 57.600 57.600 57.325 0.275 RESID 46 (K): CB 28.900 28.900 30.968 -2.068 RESID 46 (K): H 8.460 8.460 8.194 0.266 RESID 47 (K): N 117.100 117.100 121.495 -4.395 RESID 47 (K): HA 4.680 4.680 4.572 0.108 RESID 47 (K): C 176.300 176.300 176.457 -0.157 RESID 47 (K): CA 54.000 54.000 53.804 0.196 RESID 47 (K): CB 35.100 35.100 34.206 0.894 RESID 47 (K): H 7.610 7.610 7.989 -0.379 RESID 48 (N): N 117.700 117.700 120.382 -2.682 RESID 48 (N): HA 4.700 4.700 4.811 -0.111 RESID 48 (N): C 174.000 174.000 175.540 -1.540 RESID 48 (N): CA 53.600 53.600 52.643 0.957 RESID 48 (N): CB 37.700 37.700 39.009 -1.309 RESID 48 (N): H 8.740 8.740 8.724 0.016 RESID 49 (R): N 116.800 116.800 116.338 0.462 RESID 49 (R): HA 4.350 4.350 4.001 0.349 RESID 49 (R): C 177.500 177.500 176.465 1.035 RESID 49 (R): CA 55.600 55.600 56.630 -1.030 RESID 49 (R): CB 31.600 31.600 27.101 4.499 RESID 49 (R): H 8.530 8.530 8.348 0.182 RESID 50 (G): N 108.300 108.300 106.046 2.254 RESID 50 (G): C 173.500 173.500 173.300 0.200 RESID 50 (G): CA 45.800 45.800 45.260 0.540 RESID 50 (G): H 8.900 8.900 8.880 0.020 RESID 51 (F): N 113.900 113.900 115.731 -1.831 RESID 51 (F): HA 5.470 5.470 4.647 0.823 RESID 51 (F): C 172.000 172.000 172.336 -0.336 RESID 51 (F): CA 55.000 55.000 56.069 -1.069 RESID 51 (F): CB 42.700 42.700 40.681 2.019 RESID 51 (F): H 6.910 6.910 7.357 -0.447 RESID 52 (A): N 120.500 120.500 124.714 -4.214 RESID 52 (A): HA 4.630 4.630 4.275 0.355 RESID 52 (A): C 173.900 173.900 174.540 -0.640 RESID 52 (A): CA 50.200 50.200 50.600 -0.400 RESID 52 (A): CB 25.100 25.100 22.485 2.615 RESID 52 (A): H 8.810 8.810 7.884 0.926 RESID 53 (F): N 115.000 115.000 119.321 -4.321 RESID 53 (F): HA 5.660 5.660 4.874 0.786 RESID 53 (F): C 175.600 175.600 174.934 0.666 RESID 53 (F): CA 56.200 56.200 55.749 0.451 RESID 53 (F): CB 42.400 42.400 41.270 1.130 RESID 53 (F): H 8.730 8.730 7.848 0.882 RESID 54 (V): N 122.300 122.300 121.436 0.864 RESID 54 (V): HA 4.100 4.100 4.330 -0.230 RESID 54 (V): C 173.000 173.000 174.196 -1.196 RESID 54 (V): CA 61.700 61.700 61.382 0.318 RESID 54 (V): CB 34.400 34.400 34.843 -0.443 RESID 54 (V): H 9.060 9.060 8.405 0.655 RESID 55 (E): N 127.300 127.300 126.847 0.453 RESID 55 (E): HA 5.160 5.160 4.740 0.420 RESID 55 (E): C 175.900 175.900 175.626 0.274 RESID 55 (E): CA 54.000 54.000 54.957 -0.957 RESID 55 (E): CB 31.700 31.700 32.821 -1.121 RESID 55 (E): H 8.860 8.860 8.261 0.599 RESID 56 (Y): N 127.500 127.500 122.210 5.290 RESID 56 (Y): HA 4.520 4.520 4.642 -0.122 RESID 56 (Y): C 175.000 175.000 176.361 -1.361 RESID 56 (Y): CA 59.700 59.700 58.288 1.412 RESID 56 (Y): CB 40.200 40.200 41.383 -1.183 RESID 56 (Y): H 9.470 9.470 8.210 1.260 RESID 57 (V): N 119.200 119.200 119.889 -0.689 RESID 57 (V): HA 3.570 3.570 4.033 -0.463 RESID 57 (V): C 177.000 177.000 175.438 1.562 RESID 57 (V): CA 66.300 66.300 64.415 1.885 RESID 57 (V): CB 32.000 32.000 32.350 -0.350 RESID 57 (V): H 7.800 7.800 8.306 -0.506 RESID 58 (E): N 118.500 118.500 118.339 0.161 RESID 58 (E): HA 4.780 4.780 4.578 0.202 RESID 58 (E): C 177.500 177.500 176.493 1.007 RESID 58 (E): CA 53.800 53.800 55.233 -1.433 RESID 58 (E): CB 30.500 30.500 30.866 -0.366 RESID 58 (E): H 9.530 9.530 8.074 1.456 RESID 59 (V): N 125.200 125.200 125.455 -0.255 RESID 59 (V): HA 3.530 3.530 3.820 -0.290 RESID 59 (V): C 177.600 177.600 176.525 1.075 RESID 59 (V): CA 66.100 66.100 65.218 0.882 RESID 59 (V): CB 31.700 31.700 31.715 -0.015 RESID 59 (V): H 8.650 8.650 8.820 -0.170 RESID 60 (D): N 118.500 118.500 120.826 -2.326 RESID 60 (D): HA 4.220 4.220 4.420 -0.200 RESID 60 (D): C 178.300 178.300 177.922 0.378 RESID 60 (D): CA 57.600 57.600 57.822 -0.222 RESID 60 (D): CB 40.500 40.500 40.062 0.438 RESID 60 (D): H 8.970 8.970 8.616 0.354 RESID 61 (D): N 119.900 119.900 120.425 -0.525 RESID 61 (D): HA 4.360 4.360 4.521 -0.161 RESID 61 (D): C 176.800 176.800 178.053 -1.253 RESID 61 (D): CA 56.900 56.900 56.919 -0.019 RESID 61 (D): CB 39.800 39.800 40.600 -0.800 RESID 61 (D): H 6.920 6.920 8.384 -1.464 RESID 62 (A): N 122.700 122.700 123.320 -0.620 RESID 62 (A): HA 3.380 3.380 3.115 0.265 RESID 62 (A): C 171.600 171.600 178.966 -7.366 RESID 62 (A): CA 55.100 55.100 55.248 -0.148 RESID 62 (A): CB 18.200 18.200 18.261 -0.061 RESID 62 (A): H 6.910 6.910 7.683 -0.773 RESID 63 (K): N 116.200 116.200 118.529 -2.329 RESID 63 (K): HA 4.190 4.190 3.822 0.368 RESID 63 (K): C 179.200 179.200 178.874 0.326 RESID 63 (K): CA 59.300 59.300 59.867 -0.567 RESID 63 (K): CB 32.600 32.600 32.307 0.293 RESID 63 (K): H 8.020 8.020 7.470 0.550 RESID 64 (H): N 117.400 117.400 117.344 0.056 RESID 64 (H): HA 4.310 4.310 4.415 -0.105 RESID 64 (H): CA 58.000 58.000 58.546 -0.546 RESID 64 (H): CB 29.100 29.100 30.174 -1.074 RESID 64 (H): H 7.460 7.460 7.482 -0.022 RESID 65 (A): N 123.700 123.700 122.176 1.524 RESID 65 (A): HA 2.170 2.170 3.865 -1.695 RESID 65 (A): C 178.700 178.700 179.178 -0.478 RESID 65 (A): CA 54.800 54.800 54.796 0.004 RESID 65 (A): CB 19.400 19.400 18.391 1.009 RESID 65 (A): H 8.190 8.190 7.872 0.318 RESID 66 (L): N 119.800 119.800 118.299 1.501 RESID 66 (L): HA 3.430 3.430 4.038 -0.608 RESID 66 (L): C 178.700 178.700 178.980 -0.280 RESID 66 (L): CA 59.700 59.700 57.596 2.104 RESID 66 (L): CB 41.100 41.100 41.509 -0.409 RESID 66 (L): H 8.340 8.340 7.450 0.890 RESID 67 (Y): N 116.200 116.200 120.108 -3.908 RESID 67 (Y): HA 4.010 4.010 4.088 -0.078 RESID 67 (Y): C 177.700 177.700 177.523 0.177 RESID 67 (Y): CA 60.500 60.500 62.175 -1.675 RESID 67 (Y): CB 38.100 38.100 38.494 -0.394 RESID 67 (Y): H 7.760 7.760 7.681 0.079 RESID 68 (N): N 113.900 113.900 116.211 -2.311 RESID 68 (N): HA 4.430 4.430 4.564 -0.134 RESID 68 (N): C 176.400 176.400 175.725 0.675 RESID 68 (N): CA 55.600 55.600 54.813 0.787 RESID 68 (N): CB 41.400 41.400 38.722 2.678 RESID 68 (N): H 7.480 7.480 7.749 -0.269 RESID 69 (M): N 114.900 114.900 116.434 -1.534 RESID 69 (M): HA 4.760 4.760 4.492 0.268 RESID 69 (M): C 177.000 177.000 176.407 0.593 RESID 69 (M): CA 53.500 53.500 55.447 -1.947 RESID 69 (M): CB 31.100 31.100 32.683 -1.583 RESID 69 (M): H 8.310 8.310 7.362 0.948 RESID 70 (N): N 117.700 117.700 119.222 -1.522 RESID 70 (N): HA 4.370 4.370 4.603 -0.233 RESID 70 (N): C 176.400 176.400 175.890 0.510 RESID 70 (N): CA 56.100 56.100 55.050 1.050 RESID 70 (N): CB 38.700 38.700 37.964 0.736 RESID 70 (N): H 7.660 7.660 8.034 -0.374 RESID 71 (N): N 121.500 121.500 117.249 4.251 RESID 71 (N): HA 4.510 4.510 4.692 -0.182 RESID 71 (N): C 173.300 173.300 174.402 -1.102 RESID 71 (N): CA 55.800 55.800 52.907 2.893 RESID 71 (N): CB 38.200 38.200 38.265 -0.065 RESID 71 (N): H 8.600 8.600 8.237 0.363 RESID 72 (F): N 122.300 122.300 120.846 1.454 RESID 72 (F): HA 4.190 4.190 4.595 -0.405 RESID 72 (F): C 174.100 174.100 173.933 0.167 RESID 72 (F): CA 58.700 58.700 56.796 1.904 RESID 72 (F): CB 41.300 41.300 41.633 -0.333 RESID 72 (F): H 7.870 7.870 7.489 0.381 RESID 73 (E): N 126.100 126.100 126.559 -0.459 RESID 73 (E): HA 4.230 4.230 4.449 -0.219 RESID 73 (E): C 173.000 173.000 174.002 -1.002 RESID 73 (E): CA 55.600 55.600 54.404 1.196 RESID 73 (E): CB 30.300 30.300 32.463 -2.163 RESID 73 (E): H 7.690 7.690 7.627 0.063 RESID 74 (L): N 128.900 128.900 126.589 2.311 RESID 74 (L): HA 4.520 4.520 4.290 0.230 RESID 74 (L): C 175.500 175.500 176.088 -0.588 RESID 74 (L): CA 53.300 53.300 54.513 -1.213 RESID 74 (L): CB 44.600 44.600 42.951 1.649 RESID 74 (L): H 8.620 8.620 8.196 0.424 RESID 75 (N): N 126.800 126.800 123.228 3.572 RESID 75 (N): HA 4.210 4.210 4.470 -0.260 RESID 75 (N): C 175.600 175.600 175.791 -0.191 RESID 75 (N): CA 53.900 53.900 53.821 0.079 RESID 75 (N): CB 36.900 36.900 36.971 -0.071 RESID 75 (N): H 9.520 9.520 9.099 0.421 RESID 76 (G): N 102.300 102.300 101.128 1.172 RESID 76 (G): C 173.600 173.600 173.533 0.067 RESID 76 (G): CA 45.300 45.300 45.454 -0.154 RESID 76 (G): H 8.500 8.500 8.695 -0.195 RESID 77 (K): N 120.800 120.800 118.141 2.659 RESID 77 (K): HA 4.570 4.570 4.484 0.087 RESID 77 (K): C 175.100 175.100 174.514 0.586 RESID 77 (K): CA 54.200 54.200 54.577 -0.376 RESID 77 (K): CB 34.500 34.500 35.262 -0.762 RESID 77 (K): H 7.580 7.580 7.248 0.332 RESID 78 (R): N 123.300 123.300 124.632 -1.332 RESID 78 (R): HA 4.480 4.480 4.370 0.110 RESID 78 (R): C 176.600 176.600 175.805 0.795 RESID 78 (R): CA 55.300 55.300 55.752 -0.452 RESID 78 (R): CB 30.300 30.300 31.069 -0.769 RESID 78 (R): H 8.580 8.580 8.485 0.095 RESID 79 (I): N 120.100 120.100 123.126 -3.026 RESID 79 (I): HA 4.700 4.700 4.499 0.201 RESID 79 (I): C 175.200 175.200 174.556 0.644 RESID 79 (I): CA 60.000 60.000 58.964 1.036 RESID 79 (I): CB 39.400 39.400 39.104 0.296 RESID 79 (I): H 8.450 8.450 8.389 0.061 RESID 80 (H): N 119.900 119.900 126.263 -6.363 RESID 80 (H): HA 5.190 5.190 4.598 0.592 RESID 80 (H): C 173.600 173.600 174.229 -0.629 RESID 80 (H): CA 53.800 53.800 56.306 -2.506 RESID 80 (H): CB 31.300 31.300 30.315 0.985 RESID 80 (H): H 8.580 8.580 8.616 -0.036 RESID 81 (V): N 123.800 123.800 127.424 -3.624 RESID 81 (V): HA 5.280 5.280 4.433 0.847 RESID 81 (V): C 173.600 173.600 174.700 -1.100 RESID 81 (V): CA 60.200 60.200 61.206 -1.006 RESID 81 (V): CB 35.000 35.000 32.554 2.446 RESID 81 (V): H 8.650 8.650 8.175 0.475 RESID 82 (N): N 121.100 121.100 124.493 -3.393 RESID 82 (N): HA 4.750 4.750 4.970 -0.220 RESID 82 (N): C 174.000 174.000 173.015 0.985 RESID 82 (N): CA 51.900 51.900 51.673 0.227 RESID 82 (N): CB 42.900 42.900 42.314 0.586 RESID 82 (N): H 8.890 8.890 8.582 0.308 RESID 83 (Y): N 120.400 120.400 119.852 0.548 RESID 83 (Y): HA 4.800 4.800 5.015 -0.215 RESID 83 (Y): C 177.100 177.100 174.673 2.427 RESID 83 (Y): CA 59.400 59.400 57.900 1.500 RESID 83 (Y): CB 38.700 38.700 40.404 -1.704 RESID 83 (Y): H 8.480 8.480 8.747 -0.267 RESID 84 (S): N 118.000 118.000 117.648 0.352 RESID 84 (S): HA 4.520 4.520 4.395 0.125 RESID 84 (S): C 174.100 174.100 172.518 1.582 RESID 84 (S): CA 57.700 57.700 56.541 1.159 RESID 84 (S): CB 64.300 64.300 65.949 -1.649 RESID 84 (S): H 9.040 9.040 7.666 1.374 RESID 85 (K): N 125.300 125.300 120.966 4.334 RESID 85 (K): HA 4.440 4.440 4.364 0.076 RESID 85 (K): C 175.600 175.600 175.497 0.103 RESID 85 (K): CA 56.300 56.300 54.786 1.514 RESID 85 (K): CB 33.700 33.700 33.254 0.446 RESID 85 (K): H 8.410 8.410 8.149 0.261 N HA C CA CB H RESID 0 (H): 1.478 0.037 0.658 -0.475 -1.063 0.906 RESID 1 (M): -0.662 -0.421 1.412 0.526 -1.232 -0.041 RESID 2 (S): -2.592 -0.374 1.090 0.416 -0.852 0.064 RESID 3 (D): 0.556 -0.344 1.630 0.441 0.681 -0.136 RESID 4 (N): 1.878 -0.294 -0.433 1.137 -1.337 0.594 RESID 5 (N): -0.580 -0.050 -0.358 -0.318 -0.308 -0.385 RESID 6 (A): 2.477 -0.628 1.573 0.571 1.128 0.293 RESID 7 (T): -4.380 -0.016 -3.404 -0.931 0.382 -0.964 RESID 8 (D): -8.877 0.181 -0.046 -2.174 -0.065 -0.579 RESID 9 (I): -0.592 0.491 0.504 0.002 0.250 0.418 RESID 10 (L): -2.327 0.025 0.765 -0.981 -1.006 1.095 RESID 11 (F): -2.931 -0.143 -0.913 -0.837 -0.057 0.511 RESID 12 (V): 1.654 0.104 -0.841 0.049 -1.895 0.507 RESID 13 (G): 0.941 ----- -0.064 -0.143 ----- 0.655 RESID 14 (G): 0.182 ----- 1.309 1.191 ----- -0.142 RESID 15 (I): -10.943 -0.300 0.190 1.406 -1.313 -0.631 RESID 16 (D): 1.634 0.047 0.435 -0.318 0.171 -0.310 RESID 17 (E): 1.816 -0.131 0.817 1.643 0.915 0.107 RESID 18 (T): -3.299 -0.300 0.764 1.742 0.241 0.958 RESID 19 (I): 4.046 -0.421 0.006 1.206 -2.695 -0.173 RESID 20 (D): 2.486 -0.155 -1.638 -1.791 -0.478 -0.502 RESID 21 (E): -3.425 -0.336 -0.073 0.926 -0.398 0.361 RESID 22 (K): 2.268 -0.121 -0.177 0.348 0.459 -0.480 RESID 23 (S): -1.933 -0.011 1.135 0.406 0.404 0.061 RESID 24 (L): -2.688 -0.038 -0.207 0.447 0.629 0.361 RESID 25 (Y): 2.354 -0.431 1.344 2.162 -0.385 1.473 RESID 26 (D): 0.352 -0.238 -1.381 0.318 -1.152 0.760 RESID 27 (I): -5.442 0.056 -0.212 -1.658 0.683 -0.439 RESID 28 (F): 1.627 -0.181 3.394 3.845 -1.175 0.287 RESID 29 (S): 7.718 -0.332 0.112 2.019 -1.326 1.334 RESID 30 (S): -1.177 -0.356 -0.739 -0.420 -0.758 -0.939 RESID 31 (F): -6.115 -0.300 -2.226 -0.086 -0.678 -1.126 RESID 32 (G): -2.078 ----- -1.145 -0.332 ----- -0.265 RESID 33 (D): -10.351 -0.052 2.296 -0.094 -1.593 -0.339 RESID 34 (I): 7.483 -0.255 0.108 2.026 0.514 0.629 RESID 35 (R): 3.372 -0.036 -0.440 -0.607 0.509 0.928 RESID 36 (N): -1.398 -0.082 -0.986 0.167 1.943 -0.476 RESID 37 (I): -1.066 0.267 -1.485 -0.238 1.434 -0.441 RESID 38 (E): -2.724 -0.006 0.589 -1.109 2.296 0.322 RESID 39 (V): -1.000 ----- ----- -0.067 -0.625 0.655 RESID 40 (P): ----- -0.101 1.021 0.598 0.302 ----- RESID 41 (L): -2.338 -0.095 2.262 -0.279 -1.580 0.394 RESID 42 (N): -0.854 -0.351 0.697 0.696 -0.867 0.497 RESID 43 (M): -0.305 -0.217 0.473 0.341 -0.179 -0.027 RESID 44 (T): -0.267 -0.163 -0.066 0.301 -0.450 0.658 RESID 45 (T): -3.606 -0.222 1.809 0.851 0.425 0.051 RESID 46 (K): -6.378 -0.218 0.759 0.275 -2.068 0.266 RESID 47 (K): -4.395 0.108 -0.157 0.196 0.894 -0.379 RESID 48 (N): -2.682 -0.111 -1.540 0.957 -1.309 0.016 RESID 49 (R): 0.462 0.349 1.035 -1.030 4.499 0.182 RESID 50 (G): 2.254 ----- 0.200 0.540 ----- 0.020 RESID 51 (F): -1.831 0.823 -0.336 -1.069 2.019 -0.447 RESID 52 (A): -4.214 0.355 -0.640 -0.400 2.615 0.926 RESID 53 (F): -4.321 0.786 0.666 0.451 1.130 0.882 RESID 54 (V): 0.864 -0.230 -1.196 0.318 -0.443 0.655 RESID 55 (E): 0.453 0.420 0.274 -0.957 -1.121 0.599 RESID 56 (Y): 5.290 -0.122 -1.361 1.412 -1.183 1.260 RESID 57 (V): -0.689 -0.463 1.562 1.885 -0.350 -0.506 RESID 58 (E): 0.161 0.202 1.007 -1.433 -0.366 1.456 RESID 59 (V): -0.255 -0.290 1.075 0.882 -0.015 -0.170 RESID 60 (D): -2.326 -0.200 0.378 -0.222 0.438 0.354 RESID 61 (D): -0.525 -0.161 -1.253 -0.019 -0.800 -1.464 RESID 62 (A): -0.620 0.265 -7.366 -0.148 -0.061 -0.773 RESID 63 (K): -2.329 0.368 0.326 -0.567 0.293 0.550 RESID 64 (H): 0.056 -0.105 ----- -0.546 -1.074 -0.022 RESID 65 (A): 1.524 -1.695 -0.478 0.004 1.009 0.318 RESID 66 (L): 1.501 -0.608 -0.280 2.104 -0.409 0.890 RESID 67 (Y): -3.908 -0.078 0.177 -1.675 -0.394 0.079 RESID 68 (N): -2.311 -0.134 0.675 0.787 2.678 -0.269 RESID 69 (M): -1.534 0.268 0.593 -1.947 -1.583 0.948 RESID 70 (N): -1.522 -0.233 0.510 1.050 0.736 -0.374 RESID 71 (N): 4.251 -0.182 -1.102 2.893 -0.065 0.363 RESID 72 (F): 1.454 -0.405 0.167 1.904 -0.333 0.381 RESID 73 (E): -0.459 -0.219 -1.002 1.196 -2.163 0.063 RESID 74 (L): 2.311 0.230 -0.588 -1.213 1.649 0.424 RESID 75 (N): 3.572 -0.260 -0.191 0.079 -0.071 0.421 RESID 76 (G): 1.172 ----- 0.067 -0.154 ----- -0.195 RESID 77 (K): 2.659 0.087 0.586 -0.376 -0.762 0.332 RESID 78 (R): -1.332 0.110 0.795 -0.452 -0.769 0.095 RESID 79 (I): -3.026 0.201 0.644 1.036 0.296 0.061 RESID 80 (H): -6.363 0.592 -0.629 -2.506 0.985 -0.036 RESID 81 (V): -3.624 0.847 -1.100 -1.006 2.446 0.475 RESID 82 (N): -3.393 -0.220 0.985 0.227 0.586 0.308 RESID 83 (Y): 0.548 -0.215 2.427 1.500 -1.704 -0.267 RESID 84 (S): 0.352 0.125 1.582 1.159 -1.649 1.374 RESID 85 (K): 4.334 0.076 0.103 1.514 0.446 0.261 DATA CS_STAT_INFO N RMS: 3.401 ppm Count: 86 Average Difference: 0.738 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 91 Average Difference: 0.067 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 85 Average Difference: -0.070 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 87 Average Difference: -0.232 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 82 Average Difference: 0.088 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 86 Average Difference: -0.180 +/- 0.593 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.247 -0.647 RESID -1 (S): HA 4.410 4.410 4.902 -0.492 RESID -1 (S): C 172.000 172.000 174.983 -2.983 RESID -1 (S): CA 58.200 58.200 57.965 0.235 RESID -1 (S): CB 63.900 63.900 64.832 -0.932 RESID -1 (S): H 8.670 8.670 8.420 0.250 RESID 0 (H): N 121.200 121.200 121.260 -0.060 RESID 0 (H): HA 4.590 4.590 4.204 0.386 RESID 0 (H): C 174.800 174.800 174.924 -0.124 RESID 0 (H): CA 56.100 56.100 58.494 -2.394 RESID 0 (H): CB 29.900 29.900 29.229 0.671 RESID 0 (H): H 8.730 8.730 8.821 -0.091 RESID 1 (M): N 121.800 121.800 121.413 0.387 RESID 1 (M): HA 4.370 4.370 4.705 -0.335 RESID 1 (M): C 176.300 176.300 174.342 1.958 RESID 1 (M): CA 55.700 55.700 55.055 0.645 RESID 1 (M): CB 32.800 32.800 32.695 0.105 RESID 1 (M): H 8.450 8.450 8.251 0.199 RESID 2 (S): N 116.700 116.700 116.271 0.429 RESID 2 (S): HA 4.370 4.370 4.675 -0.305 RESID 2 (S): C 174.200 174.200 172.963 1.237 RESID 2 (S): CA 58.400 58.400 58.325 0.075 RESID 2 (S): CB 63.800 63.800 65.105 -1.305 RESID 2 (S): H 8.410 8.410 7.829 0.581 RESID 3 (D): N 122.100 122.100 125.313 -3.213 RESID 3 (D): HA 4.550 4.550 4.741 -0.191 RESID 3 (D): C 176.100 176.100 175.389 0.711 RESID 3 (D): CA 54.500 54.500 53.497 1.003 RESID 3 (D): CB 41.200 41.200 39.722 1.478 RESID 3 (D): H 8.340 8.340 8.594 -0.254 RESID 4 (N): N 119.100 119.100 117.878 1.222 RESID 4 (N): HA 4.580 4.580 4.815 -0.235 RESID 4 (N): C 174.900 174.900 174.626 0.274 RESID 4 (N): CA 53.700 53.700 52.555 1.145 RESID 4 (N): CB 38.900 38.900 39.959 -1.058 RESID 4 (N): H 8.420 8.420 7.507 0.913 RESID 5 (N): N 118.400 118.400 118.435 -0.035 RESID 5 (N): HA 4.540 4.540 4.639 -0.099 RESID 5 (N): C 173.900 173.900 174.728 -0.828 RESID 5 (N): CA 53.200 53.200 53.970 -0.770 RESID 5 (N): CB 38.700 38.700 39.234 -0.534 RESID 5 (N): H 8.340 8.340 8.597 -0.257 RESID 6 (A): N 122.100 122.100 118.167 3.933 RESID 6 (A): HA 2.740 2.740 3.891 -1.151 RESID 6 (A): C 177.000 177.000 176.265 0.735 RESID 6 (A): CA 52.300 52.300 52.026 0.273 RESID 6 (A): CB 20.000 20.000 18.856 1.144 RESID 6 (A): H 7.590 7.590 7.469 0.121 RESID 7 (T): N 112.700 112.700 116.264 -3.564 RESID 7 (T): HA 4.390 4.390 4.451 -0.061 RESID 7 (T): C 171.700 171.700 174.996 -3.296 RESID 7 (T): CA 59.800 59.800 61.620 -1.820 RESID 7 (T): CB 70.600 70.600 70.286 0.314 RESID 7 (T): H 6.840 6.840 7.993 -1.153 RESID 8 (D): N 114.600 114.600 122.858 -8.258 RESID 8 (D): HA 4.490 4.490 4.296 0.194 RESID 8 (D): C 174.300 174.300 174.286 0.014 RESID 8 (D): CA 53.500 53.500 55.836 -2.336 RESID 8 (D): CB 39.800 39.800 40.192 -0.392 RESID 8 (D): H 8.170 8.170 8.839 -0.669 RESID 9 (I): N 117.800 117.800 118.737 -0.937 RESID 9 (I): HA 4.810 4.810 4.393 0.417 RESID 9 (I): C 174.700 174.700 173.850 0.850 RESID 9 (I): CA 60.600 60.600 60.331 0.269 RESID 9 (I): CB 40.300 40.300 40.505 -0.205 RESID 9 (I): H 7.890 7.890 7.500 0.390 RESID 10 (L): N 125.300 125.300 127.567 -2.267 RESID 10 (L): HA 4.960 4.960 4.716 0.244 RESID 10 (L): C 176.100 176.100 174.428 1.672 RESID 10 (L): CA 52.900 52.900 54.408 -1.508 RESID 10 (L): CB 43.100 43.100 45.147 -2.047 RESID 10 (L): H 9.370 9.370 8.178 1.192 RESID 11 (F): N 124.300 124.300 127.295 -2.995 RESID 11 (F): HA 4.670 4.670 4.756 -0.086 RESID 11 (F): C 173.400 173.400 173.492 -0.092 RESID 11 (F): CA 57.000 57.000 56.149 0.851 RESID 11 (F): CB 40.700 40.700 40.656 0.044 RESID 11 (F): H 9.310 9.310 8.603 0.707 RESID 12 (V): N 128.300 128.300 128.733 -0.433 RESID 12 (V): HA 4.420 4.420 4.161 0.259 RESID 12 (V): C 173.900 173.900 175.017 -1.117 RESID 12 (V): CA 60.200 60.200 61.696 -1.496 RESID 12 (V): CB 33.100 33.100 31.616 1.484 RESID 12 (V): H 8.380 8.380 7.870 0.510 RESID 13 (G): N 111.800 111.800 113.714 -1.914 RESID 13 (G): C 173.800 173.800 173.172 0.628 RESID 13 (G): CA 43.400 43.400 43.682 -0.282 RESID 13 (G): H 9.150 9.150 7.736 1.414 RESID 14 (G): N 107.600 107.600 111.060 -3.460 RESID 14 (G): C 175.400 175.400 173.554 1.846 RESID 14 (G): CA 45.800 45.800 44.798 1.002 RESID 14 (G): H 8.260 8.260 8.089 0.171 RESID 15 (I): N 111.100 111.100 118.164 -7.064 RESID 15 (I): HA 4.040 4.040 4.323 -0.283 RESID 15 (I): C 175.500 175.500 175.095 0.405 RESID 15 (I): CA 60.500 60.500 58.929 1.571 RESID 15 (I): CB 38.500 38.500 39.751 -1.250 RESID 15 (I): H 6.930 6.930 7.136 -0.206 RESID 16 (D): N 122.800 122.800 122.198 0.602 RESID 16 (D): HA 4.580 4.580 4.532 0.048 RESID 16 (D): C 177.200 177.200 176.735 0.465 RESID 16 (D): CA 53.700 53.700 53.933 -0.233 RESID 16 (D): CB 42.500 42.500 42.516 -0.016 RESID 16 (D): H 8.320 8.320 8.635 -0.315 RESID 17 (E): N 119.600 119.600 119.391 0.209 RESID 17 (E): HA 4.140 4.140 4.191 -0.051 RESID 17 (E): C 176.800 176.800 176.127 0.673 RESID 17 (E): CA 58.600 58.600 57.174 1.426 RESID 17 (E): CB 29.800 29.800 28.867 0.933 RESID 17 (E): H 8.830 8.830 8.779 0.051 RESID 18 (T): N 111.300 111.300 114.444 -3.144 RESID 18 (T): HA 4.250 4.250 4.562 -0.312 RESID 18 (T): C 175.200 175.200 174.454 0.746 RESID 18 (T): CA 62.600 62.600 61.212 1.388 RESID 18 (T): CB 69.600 69.600 69.594 0.006 RESID 18 (T): H 8.740 8.740 7.659 1.081 RESID 19 (I): N 123.300 123.300 119.747 3.553 RESID 19 (I): HA 3.880 3.880 4.327 -0.447 RESID 19 (I): C 174.300 174.300 174.533 -0.233 RESID 19 (I): CA 59.900 59.900 58.730 1.170 RESID 19 (I): CB 35.600 35.600 38.314 -2.714 RESID 19 (I): H 7.220 7.220 7.386 -0.166 RESID 20 (D): N 125.600 125.600 123.309 2.291 RESID 20 (D): HA 4.640 4.640 4.797 -0.157 RESID 20 (D): C 175.300 175.300 176.969 -1.669 RESID 20 (D): CA 51.500 51.500 53.216 -1.716 RESID 20 (D): CB 43.000 43.000 43.633 -0.633 RESID 20 (D): H 7.790 7.790 8.210 -0.420 RESID 21 (E): N 118.400 118.400 121.796 -3.396 RESID 21 (E): HA 3.630 3.630 3.976 -0.346 RESID 21 (E): C 177.900 177.900 178.067 -0.167 RESID 21 (E): CA 60.900 60.900 59.949 0.951 RESID 21 (E): CB 29.200 29.200 29.639 -0.439 RESID 21 (E): H 9.220 9.220 8.858 0.362 RESID 22 (K): N 119.700 119.700 117.314 2.386 RESID 22 (K): HA 4.060 4.060 4.207 -0.147 RESID 22 (K): C 178.500 178.500 178.650 -0.150 RESID 22 (K): CA 59.300 59.300 59.024 0.276 RESID 22 (K): CB 31.800 31.800 31.452 0.348 RESID 22 (K): H 8.040 8.040 8.447 -0.407 RESID 23 (S): N 114.900 114.900 116.561 -1.661 RESID 23 (S): HA 4.300 4.300 4.298 0.002 RESID 23 (S): C 177.600 177.600 176.456 1.144 RESID 23 (S): CA 61.800 61.800 61.323 0.477 RESID 23 (S): CB 62.900 62.900 62.427 0.473 RESID 23 (S): H 8.240 8.240 8.213 0.027 RESID 24 (L): N 118.800 118.800 120.573 -1.773 RESID 24 (L): HA 4.180 4.180 4.288 -0.108 RESID 24 (L): C 178.700 178.700 178.631 0.069 RESID 24 (L): CA 57.300 57.300 56.435 0.865 RESID 24 (L): CB 42.100 42.100 41.843 0.257 RESID 24 (L): H 7.750 7.750 7.457 0.293 RESID 25 (Y): N 123.200 123.200 121.552 1.648 RESID 25 (Y): HA 3.630 3.630 4.131 -0.501 RESID 25 (Y): C 178.600 178.600 177.205 1.395 RESID 25 (Y): CA 63.200 63.200 60.365 2.835 RESID 25 (Y): CB 38.200 38.200 38.593 -0.393 RESID 25 (Y): H 8.970 8.970 7.357 1.613 RESID 26 (D): N 119.800 119.800 119.344 0.456 RESID 26 (D): HA 4.270 4.270 4.514 -0.244 RESID 26 (D): C 177.900 177.900 178.880 -0.980 RESID 26 (D): CA 57.700 57.700 57.809 -0.109 RESID 26 (D): CB 40.000 40.000 40.929 -0.929 RESID 26 (D): H 8.510 8.510 7.790 0.720 RESID 27 (I): N 114.700 114.700 120.172 -5.472 RESID 27 (I): HA 3.960 3.960 3.913 0.047 RESID 27 (I): C 177.700 177.700 177.963 -0.263 RESID 27 (I): CA 63.300 63.300 64.838 -1.538 RESID 27 (I): CB 39.000 39.000 38.344 0.656 RESID 27 (I): H 7.320 7.320 7.554 -0.234 RESID 28 (F): N 116.900 116.900 117.129 -0.229 RESID 28 (F): HA 4.370 4.370 4.620 -0.250 RESID 28 (F): C 179.900 179.900 176.773 3.127 RESID 28 (F): CA 62.300 62.300 58.703 3.597 RESID 28 (F): CB 37.300 37.300 38.869 -1.569 RESID 28 (F): H 8.650 8.650 8.139 0.511 RESID 29 (S): N 120.100 120.100 113.346 6.754 RESID 29 (S): HA 4.410 4.410 4.727 -0.317 RESID 29 (S): C 175.600 175.600 175.180 0.420 RESID 29 (S): CA 61.300 61.300 59.203 2.097 RESID 29 (S): CB 62.200 62.200 62.478 -0.278 RESID 29 (S): H 8.880 8.880 7.800 1.080 RESID 30 (S): N 116.200 116.200 117.303 -1.103 RESID 30 (S): HA 3.940 3.940 4.296 -0.356 RESID 30 (S): C 174.900 174.900 175.871 -0.971 RESID 30 (S): CA 60.400 60.400 60.750 -0.350 RESID 30 (S): CB 62.400 62.400 63.225 -0.825 RESID 30 (S): H 7.270 7.270 8.040 -0.770 RESID 31 (F): N 115.600 115.600 121.135 -5.535 RESID 31 (F): HA 4.280 4.280 4.626 -0.346 RESID 31 (F): C 174.100 174.100 176.216 -2.116 RESID 31 (F): CA 58.900 58.900 58.918 -0.018 RESID 31 (F): CB 39.300 39.300 40.446 -1.146 RESID 31 (F): H 6.980 6.980 7.882 -0.902 RESID 32 (G): N 104.900 104.900 107.543 -2.643 RESID 32 (G): C 171.600 171.600 172.889 -1.289 RESID 32 (G): CA 44.300 44.300 44.368 -0.068 RESID 32 (G): H 7.300 7.300 7.687 -0.387 RESID 33 (D): N 116.100 116.100 126.997 -10.897 RESID 33 (D): HA 4.510 4.510 4.539 -0.029 RESID 33 (D): C 176.800 176.800 174.489 2.311 RESID 33 (D): CA 55.400 55.400 55.750 -0.350 RESID 33 (D): CB 40.600 40.600 42.087 -1.486 RESID 33 (D): H 8.120 8.120 8.466 -0.346 RESID 34 (I): N 126.400 126.400 119.144 7.256 RESID 34 (I): HA 3.850 3.850 4.148 -0.298 RESID 34 (I): C 176.200 176.200 176.052 0.148 RESID 34 (I): CA 60.200 60.200 58.035 2.165 RESID 34 (I): CB 39.900 39.900 38.671 1.229 RESID 34 (I): H 8.670 8.670 8.033 0.637 RESID 35 (R): N 128.900 128.900 126.740 2.160 RESID 35 (R): HA 4.160 4.160 4.184 -0.024 RESID 35 (R): C 175.600 175.600 176.275 -0.675 RESID 35 (R): CA 57.500 57.500 58.352 -0.852 RESID 35 (R): CB 31.700 31.700 31.170 0.530 RESID 35 (R): H 9.320 9.320 8.365 0.955 RESID 36 (N): N 114.300 114.300 114.589 -0.289 RESID 36 (N): HA 4.710 4.710 4.824 -0.114 RESID 36 (N): C 172.000 172.000 172.860 -0.860 RESID 36 (N): CA 53.500 53.500 53.053 0.446 RESID 36 (N): CB 42.600 42.600 41.066 1.534 RESID 36 (N): H 7.620 7.620 8.095 -0.475 RESID 37 (I): N 122.700 122.700 122.797 -0.097 RESID 37 (I): HA 4.770 4.770 4.330 0.440 RESID 37 (I): C 173.300 173.300 174.568 -1.268 RESID 37 (I): CA 60.600 60.600 61.397 -0.797 RESID 37 (I): CB 41.200 41.200 40.716 0.484 RESID 37 (I): H 8.030 8.030 8.513 -0.483 RESID 38 (E): N 126.700 126.700 129.473 -2.773 RESID 38 (E): HA 4.660 4.660 4.526 0.134 RESID 38 (E): C 174.800 174.800 174.566 0.234 RESID 38 (E): CA 54.400 54.400 55.727 -1.327 RESID 38 (E): CB 33.400 33.400 30.472 2.928 RESID 38 (E): H 8.870 8.870 8.628 0.242 RESID 39 (V): N 126.400 126.400 126.404 -0.004 RESID 39 (V): CA 58.700 58.700 59.000 -0.300 RESID 39 (V): CB 32.600 32.600 33.072 -0.472 RESID 39 (V): H 8.970 8.970 8.288 0.682 RESID 40 (P): HA 4.230 4.230 4.400 -0.170 RESID 40 (P): C 176.300 176.300 175.270 1.030 RESID 40 (P): CA 63.300 63.300 62.657 0.643 RESID 40 (P): CB 32.500 32.500 32.273 0.227 RESID 41 (L): N 120.700 120.700 122.651 -1.951 RESID 41 (L): HA 4.520 4.520 4.664 -0.144 RESID 41 (L): C 177.900 177.900 175.627 2.273 RESID 41 (L): CA 53.100 53.100 53.738 -0.638 RESID 41 (L): CB 44.300 44.300 45.698 -1.398 RESID 41 (L): H 8.520 8.520 8.171 0.349 RESID 42 (N): N 121.400 121.400 121.327 0.073 RESID 42 (N): HA 4.560 4.560 4.936 -0.376 RESID 42 (N): C 176.700 176.700 176.286 0.414 RESID 42 (N): CA 52.900 52.900 52.260 0.640 RESID 42 (N): CB 39.000 39.000 39.966 -0.966 RESID 42 (N): H 8.740 8.740 8.424 0.316 RESID 43 (M): N 125.500 125.500 124.891 0.609 RESID 43 (M): HA 4.210 4.210 4.440 -0.230 RESID 43 (M): C 177.200 177.200 176.851 0.349 RESID 43 (M): CA 57.100 57.100 57.286 -0.186 RESID 43 (M): CB 31.600 31.600 32.281 -0.681 RESID 43 (M): H 9.080 9.080 9.039 0.041 RESID 44 (T): N 114.400 114.400 113.960 0.440 RESID 44 (T): HA 4.160 4.160 4.346 -0.186 RESID 44 (T): C 175.900 175.900 175.941 -0.041 RESID 44 (T): CA 65.200 65.200 64.693 0.507 RESID 44 (T): CB 68.700 68.700 69.262 -0.562 RESID 44 (T): H 8.590 8.590 7.926 0.664 RESID 45 (T): N 110.300 110.300 114.700 -4.400 RESID 45 (T): HA 4.160 4.160 4.390 -0.230 RESID 45 (T): C 175.500 175.500 173.263 2.237 RESID 45 (T): CA 62.000 62.000 61.310 0.690 RESID 45 (T): CB 70.000 70.000 69.617 0.383 RESID 45 (T): H 7.610 7.610 7.517 0.093 RESID 46 (K): N 115.700 115.700 121.153 -5.453 RESID 46 (K): HA 3.720 3.720 3.944 -0.224 RESID 46 (K): C 174.600 174.600 173.922 0.678 RESID 46 (K): CA 57.600 57.600 57.323 0.277 RESID 46 (K): CB 28.900 28.900 31.614 -2.714 RESID 46 (K): H 8.460 8.460 8.113 0.347 RESID 47 (K): N 117.100 117.100 120.557 -3.457 RESID 47 (K): HA 4.680 4.680 4.546 0.134 RESID 47 (K): C 176.300 176.300 176.287 0.013 RESID 47 (K): CA 54.000 54.000 54.825 -0.825 RESID 47 (K): CB 35.100 35.100 34.330 0.770 RESID 47 (K): H 7.610 7.610 7.889 -0.279 RESID 48 (N): N 117.700 117.700 121.116 -3.416 RESID 48 (N): HA 4.700 4.700 4.915 -0.215 RESID 48 (N): C 174.000 174.000 175.579 -1.579 RESID 48 (N): CA 53.600 53.600 52.664 0.936 RESID 48 (N): CB 37.700 37.700 39.289 -1.589 RESID 48 (N): H 8.740 8.740 8.881 -0.141 RESID 49 (R): N 116.800 116.800 116.895 -0.095 RESID 49 (R): HA 4.350 4.350 4.021 0.329 RESID 49 (R): C 177.500 177.500 176.451 1.049 RESID 49 (R): CA 55.600 55.600 56.565 -0.965 RESID 49 (R): CB 31.600 31.600 27.142 4.458 RESID 49 (R): H 8.530 8.530 8.417 0.113 RESID 50 (G): N 108.300 108.300 106.145 2.155 RESID 50 (G): C 173.500 173.500 173.481 0.019 RESID 50 (G): CA 45.800 45.800 45.325 0.474 RESID 50 (G): H 8.900 8.900 8.820 0.080 RESID 51 (F): N 113.900 113.900 115.848 -1.948 RESID 51 (F): HA 5.470 5.470 4.562 0.908 RESID 51 (F): C 172.000 172.000 171.914 0.086 RESID 51 (F): CA 55.000 55.000 56.045 -1.045 RESID 51 (F): CB 42.700 42.700 40.370 2.329 RESID 51 (F): H 6.910 6.910 7.384 -0.474 RESID 52 (A): N 120.500 120.500 125.128 -4.628 RESID 52 (A): HA 4.630 4.630 4.584 0.046 RESID 52 (A): C 173.900 173.900 174.737 -0.837 RESID 52 (A): CA 50.200 50.200 50.708 -0.508 RESID 52 (A): CB 25.100 25.100 22.003 3.098 RESID 52 (A): H 8.810 8.810 7.121 1.689 RESID 53 (F): N 115.000 115.000 121.088 -6.088 RESID 53 (F): HA 5.660 5.660 4.910 0.750 RESID 53 (F): C 175.600 175.600 175.262 0.338 RESID 53 (F): CA 56.200 56.200 57.893 -1.693 RESID 53 (F): CB 42.400 42.400 41.250 1.150 RESID 53 (F): H 8.730 8.730 8.451 0.279 RESID 54 (V): N 122.300 122.300 121.637 0.663 RESID 54 (V): HA 4.100 4.100 4.295 -0.195 RESID 54 (V): C 173.000 173.000 173.915 -0.915 RESID 54 (V): CA 61.700 61.700 61.546 0.154 RESID 54 (V): CB 34.400 34.400 33.730 0.670 RESID 54 (V): H 9.060 9.060 8.333 0.727 RESID 55 (E): N 127.300 127.300 126.425 0.875 RESID 55 (E): HA 5.160 5.160 4.713 0.447 RESID 55 (E): C 175.900 175.900 175.493 0.407 RESID 55 (E): CA 54.000 54.000 55.130 -1.130 RESID 55 (E): CB 31.700 31.700 32.930 -1.230 RESID 55 (E): H 8.860 8.860 8.108 0.752 RESID 56 (Y): N 127.500 127.500 124.042 3.458 RESID 56 (Y): HA 4.520 4.520 4.517 0.003 RESID 56 (Y): C 175.000 175.000 174.996 0.004 RESID 56 (Y): CA 59.700 59.700 58.722 0.978 RESID 56 (Y): CB 40.200 40.200 40.769 -0.569 RESID 56 (Y): H 9.470 9.470 8.132 1.338 RESID 57 (V): N 119.200 119.200 117.669 1.531 RESID 57 (V): HA 3.570 3.570 3.962 -0.392 RESID 57 (V): C 177.000 177.000 176.051 0.949 RESID 57 (V): CA 66.300 66.300 64.042 2.258 RESID 57 (V): CB 32.000 32.000 32.398 -0.398 RESID 57 (V): H 7.800 7.800 7.964 -0.164 RESID 58 (E): N 118.500 118.500 116.986 1.514 RESID 58 (E): HA 4.780 4.780 4.615 0.165 RESID 58 (E): C 177.500 177.500 177.722 -0.222 RESID 58 (E): CA 53.800 53.800 55.694 -1.894 RESID 58 (E): CB 30.500 30.500 31.102 -0.602 RESID 58 (E): H 9.530 9.530 8.078 1.452 RESID 59 (V): N 125.200 125.200 121.396 3.804 RESID 59 (V): HA 3.530 3.530 4.043 -0.513 RESID 59 (V): C 177.600 177.600 176.938 0.662 RESID 59 (V): CA 66.100 66.100 65.014 1.086 RESID 59 (V): CB 31.700 31.700 32.462 -0.763 RESID 59 (V): H 8.650 8.650 8.573 0.077 RESID 60 (D): N 118.500 118.500 121.765 -3.265 RESID 60 (D): HA 4.220 4.220 4.416 -0.196 RESID 60 (D): C 178.300 178.300 177.956 0.344 RESID 60 (D): CA 57.600 57.600 57.707 -0.107 RESID 60 (D): CB 40.500 40.500 40.031 0.469 RESID 60 (D): H 8.970 8.970 8.730 0.240 RESID 61 (D): N 119.900 119.900 120.619 -0.719 RESID 61 (D): HA 4.360 4.360 4.580 -0.220 RESID 61 (D): C 176.800 176.800 178.192 -1.392 RESID 61 (D): CA 56.900 56.900 57.200 -0.300 RESID 61 (D): CB 39.800 39.800 40.724 -0.923 RESID 61 (D): H 6.920 6.920 8.537 -1.617 RESID 62 (A): N 122.700 122.700 122.428 0.272 RESID 62 (A): HA 3.380 3.380 3.516 -0.136 RESID 62 (A): C 171.600 171.600 179.357 -7.757 RESID 62 (A): CA 55.100 55.100 55.033 0.067 RESID 62 (A): CB 18.200 18.200 18.342 -0.142 RESID 62 (A): H 6.910 6.910 7.700 -0.790 RESID 63 (K): N 116.200 116.200 118.486 -2.286 RESID 63 (K): HA 4.190 4.190 4.054 0.136 RESID 63 (K): C 179.200 179.200 179.280 -0.080 RESID 63 (K): CA 59.300 59.300 59.408 -0.108 RESID 63 (K): CB 32.600 32.600 32.032 0.568 RESID 63 (K): H 8.020 8.020 8.014 0.006 RESID 64 (H): N 117.400 117.400 117.441 -0.041 RESID 64 (H): HA 4.310 4.310 4.427 -0.117 RESID 64 (H): CA 58.000 58.000 59.136 -1.136 RESID 64 (H): CB 29.100 29.100 29.598 -0.498 RESID 64 (H): H 7.460 7.460 7.794 -0.334 RESID 65 (A): N 123.700 123.700 122.264 1.436 RESID 65 (A): HA 2.170 2.170 4.025 -1.855 RESID 65 (A): C 178.700 178.700 179.442 -0.742 RESID 65 (A): CA 54.800 54.800 54.486 0.314 RESID 65 (A): CB 19.400 19.400 18.598 0.802 RESID 65 (A): H 8.190 8.190 7.632 0.558 RESID 66 (L): N 119.800 119.800 119.906 -0.106 RESID 66 (L): HA 3.430 3.430 4.002 -0.572 RESID 66 (L): C 178.700 178.700 178.940 -0.240 RESID 66 (L): CA 59.700 59.700 57.584 2.116 RESID 66 (L): CB 41.100 41.100 41.738 -0.638 RESID 66 (L): H 8.340 8.340 7.513 0.827 RESID 67 (Y): N 116.200 116.200 114.581 1.619 RESID 67 (Y): HA 4.010 4.010 4.327 -0.317 RESID 67 (Y): C 177.700 177.700 177.105 0.595 RESID 67 (Y): CA 60.500 60.500 60.979 -0.479 RESID 67 (Y): CB 38.100 38.100 37.971 0.129 RESID 67 (Y): H 7.760 7.760 7.749 0.011 RESID 68 (N): N 113.900 113.900 115.891 -1.991 RESID 68 (N): HA 4.430 4.430 4.731 -0.301 RESID 68 (N): C 176.400 176.400 175.771 0.629 RESID 68 (N): CA 55.600 55.600 53.709 1.891 RESID 68 (N): CB 41.400 41.400 38.808 2.592 RESID 68 (N): H 7.480 7.480 7.652 -0.172 RESID 69 (M): N 114.900 114.900 116.575 -1.675 RESID 69 (M): HA 4.760 4.760 4.552 0.208 RESID 69 (M): C 177.000 177.000 176.964 0.036 RESID 69 (M): CA 53.500 53.500 54.380 -0.881 RESID 69 (M): CB 31.100 31.100 32.626 -1.526 RESID 69 (M): H 8.310 8.310 7.521 0.789 RESID 70 (N): N 117.700 117.700 119.372 -1.672 RESID 70 (N): HA 4.370 4.370 4.582 -0.212 RESID 70 (N): C 176.400 176.400 175.530 0.870 RESID 70 (N): CA 56.100 56.100 55.097 1.003 RESID 70 (N): CB 38.700 38.700 37.666 1.034 RESID 70 (N): H 7.660 7.660 8.263 -0.603 RESID 71 (N): N 121.500 121.500 116.763 4.737 RESID 71 (N): HA 4.510 4.510 4.715 -0.205 RESID 71 (N): C 173.300 173.300 174.366 -1.066 RESID 71 (N): CA 55.800 55.800 52.979 2.821 RESID 71 (N): CB 38.200 38.200 38.127 0.073 RESID 71 (N): H 8.600 8.600 8.221 0.379 RESID 72 (F): N 122.300 122.300 121.643 0.657 RESID 72 (F): HA 4.190 4.190 4.604 -0.414 RESID 72 (F): C 174.100 174.100 173.634 0.466 RESID 72 (F): CA 58.700 58.700 56.761 1.939 RESID 72 (F): CB 41.300 41.300 41.442 -0.142 RESID 72 (F): H 7.870 7.870 7.474 0.396 RESID 73 (E): N 126.100 126.100 128.862 -2.762 RESID 73 (E): HA 4.230 4.230 4.530 -0.300 RESID 73 (E): C 173.000 173.000 174.351 -1.351 RESID 73 (E): CA 55.600 55.600 54.632 0.968 RESID 73 (E): CB 30.300 30.300 31.310 -1.010 RESID 73 (E): H 7.690 7.690 8.263 -0.573 RESID 74 (L): N 128.900 128.900 127.427 1.473 RESID 74 (L): HA 4.520 4.520 4.248 0.272 RESID 74 (L): C 175.500 175.500 176.010 -0.510 RESID 74 (L): CA 53.300 53.300 54.645 -1.345 RESID 74 (L): CB 44.600 44.600 42.944 1.656 RESID 74 (L): H 8.620 8.620 8.008 0.612 RESID 75 (N): N 126.800 126.800 121.846 4.954 RESID 75 (N): HA 4.210 4.210 4.469 -0.259 RESID 75 (N): C 175.600 175.600 175.017 0.583 RESID 75 (N): CA 53.900 53.900 54.007 -0.107 RESID 75 (N): CB 36.900 36.900 37.068 -0.168 RESID 75 (N): H 9.520 9.520 9.051 0.469 RESID 76 (G): N 102.300 102.300 103.151 -0.851 RESID 76 (G): C 173.600 173.600 173.278 0.322 RESID 76 (G): CA 45.300 45.300 45.550 -0.250 RESID 76 (G): H 8.500 8.500 8.444 0.056 RESID 77 (K): N 120.800 120.800 118.722 2.078 RESID 77 (K): HA 4.570 4.570 4.430 0.140 RESID 77 (K): C 175.100 175.100 174.936 0.164 RESID 77 (K): CA 54.200 54.200 54.507 -0.307 RESID 77 (K): CB 34.500 34.500 35.072 -0.572 RESID 77 (K): H 7.580 7.580 7.200 0.380 RESID 78 (R): N 123.300 123.300 123.533 -0.233 RESID 78 (R): HA 4.480 4.480 4.342 0.138 RESID 78 (R): C 176.600 176.600 175.667 0.933 RESID 78 (R): CA 55.300 55.300 54.608 0.692 RESID 78 (R): CB 30.300 30.300 30.282 0.018 RESID 78 (R): H 8.580 8.580 8.445 0.135 RESID 79 (I): N 120.100 120.100 121.768 -1.668 RESID 79 (I): HA 4.700 4.700 4.388 0.312 RESID 79 (I): C 175.200 175.200 175.439 -0.239 RESID 79 (I): CA 60.000 60.000 60.091 -0.091 RESID 79 (I): CB 39.400 39.400 39.226 0.174 RESID 79 (I): H 8.450 8.450 8.423 0.027 RESID 80 (H): N 119.900 119.900 126.079 -6.179 RESID 80 (H): HA 5.190 5.190 4.608 0.582 RESID 80 (H): C 173.600 173.600 174.482 -0.882 RESID 80 (H): CA 53.800 53.800 55.279 -1.479 RESID 80 (H): CB 31.300 31.300 30.248 1.052 RESID 80 (H): H 8.580 8.580 7.921 0.659 RESID 81 (V): N 123.800 123.800 126.014 -2.214 RESID 81 (V): HA 5.280 5.280 4.830 0.450 RESID 81 (V): C 173.600 173.600 175.384 -1.784 RESID 81 (V): CA 60.200 60.200 61.070 -0.870 RESID 81 (V): CB 35.000 35.000 31.957 3.043 RESID 81 (V): H 8.650 8.650 8.581 0.069 RESID 82 (N): N 121.100 121.100 123.750 -2.650 RESID 82 (N): HA 4.750 4.750 4.984 -0.234 RESID 82 (N): C 174.000 174.000 173.472 0.528 RESID 82 (N): CA 51.900 51.900 51.494 0.406 RESID 82 (N): CB 42.900 42.900 40.800 2.100 RESID 82 (N): H 8.890 8.890 8.030 0.860 RESID 83 (Y): N 120.400 120.400 120.341 0.059 RESID 83 (Y): HA 4.800 4.800 4.604 0.196 RESID 83 (Y): C 177.100 177.100 175.122 1.978 RESID 83 (Y): CA 59.400 59.400 58.939 0.461 RESID 83 (Y): CB 38.700 38.700 39.768 -1.068 RESID 83 (Y): H 8.480 8.480 7.848 0.632 RESID 84 (S): N 118.000 118.000 116.131 1.869 RESID 84 (S): HA 4.520 4.520 4.273 0.247 RESID 84 (S): C 174.100 174.100 172.215 1.885 RESID 84 (S): CA 57.700 57.700 56.752 0.948 RESID 84 (S): CB 64.300 64.300 65.041 -0.741 RESID 84 (S): H 9.040 9.040 7.230 1.810 RESID 85 (K): N 125.300 125.300 121.007 4.293 RESID 85 (K): HA 4.440 4.440 4.360 0.080 RESID 85 (K): C 175.600 175.600 175.789 -0.189 RESID 85 (K): CA 56.300 56.300 55.262 1.038 RESID 85 (K): CB 33.700 33.700 33.460 0.240 RESID 85 (K): H 8.410 8.410 8.204 0.206 N HA C CA CB H RESID 0 (H): -0.060 0.386 -0.124 -2.394 0.671 -0.091 RESID 1 (M): 0.387 -0.335 1.958 0.645 0.105 0.199 RESID 2 (S): 0.429 -0.305 1.237 0.075 -1.305 0.581 RESID 3 (D): -3.213 -0.191 0.711 1.003 1.478 -0.254 RESID 4 (N): 1.222 -0.235 0.274 1.145 -1.058 0.913 RESID 5 (N): -0.035 -0.099 -0.828 -0.770 -0.534 -0.257 RESID 6 (A): 3.933 -1.151 0.735 0.273 1.144 0.121 RESID 7 (T): -3.564 -0.061 -3.296 -1.820 0.314 -1.153 RESID 8 (D): -8.258 0.194 0.014 -2.336 -0.392 -0.669 RESID 9 (I): -0.937 0.417 0.850 0.269 -0.205 0.390 RESID 10 (L): -2.267 0.244 1.672 -1.508 -2.047 1.192 RESID 11 (F): -2.995 -0.086 -0.092 0.851 0.044 0.707 RESID 12 (V): -0.433 0.259 -1.117 -1.496 1.484 0.510 RESID 13 (G): -1.914 ----- 0.628 -0.282 ----- 1.414 RESID 14 (G): -3.460 ----- 1.846 1.002 ----- 0.171 RESID 15 (I): -7.064 -0.283 0.405 1.571 -1.250 -0.206 RESID 16 (D): 0.602 0.048 0.465 -0.233 -0.016 -0.315 RESID 17 (E): 0.209 -0.051 0.673 1.426 0.933 0.051 RESID 18 (T): -3.144 -0.312 0.746 1.388 0.006 1.081 RESID 19 (I): 3.553 -0.447 -0.233 1.170 -2.714 -0.166 RESID 20 (D): 2.291 -0.157 -1.669 -1.716 -0.633 -0.420 RESID 21 (E): -3.396 -0.346 -0.167 0.951 -0.439 0.362 RESID 22 (K): 2.386 -0.147 -0.150 0.276 0.348 -0.407 RESID 23 (S): -1.661 0.002 1.144 0.477 0.473 0.027 RESID 24 (L): -1.773 -0.108 0.069 0.865 0.257 0.293 RESID 25 (Y): 1.648 -0.501 1.395 2.835 -0.393 1.613 RESID 26 (D): 0.456 -0.244 -0.980 -0.109 -0.929 0.720 RESID 27 (I): -5.472 0.047 -0.263 -1.538 0.656 -0.234 RESID 28 (F): -0.229 -0.250 3.127 3.597 -1.569 0.511 RESID 29 (S): 6.754 -0.317 0.420 2.097 -0.278 1.080 RESID 30 (S): -1.103 -0.356 -0.971 -0.350 -0.825 -0.770 RESID 31 (F): -5.535 -0.346 -2.116 -0.018 -1.146 -0.902 RESID 32 (G): -2.643 ----- -1.289 -0.068 ----- -0.387 RESID 33 (D): -10.897 -0.029 2.311 -0.350 -1.486 -0.346 RESID 34 (I): 7.256 -0.298 0.148 2.165 1.229 0.637 RESID 35 (R): 2.160 -0.024 -0.675 -0.852 0.530 0.955 RESID 36 (N): -0.289 -0.114 -0.860 0.446 1.534 -0.475 RESID 37 (I): -0.097 0.440 -1.268 -0.797 0.484 -0.483 RESID 38 (E): -2.773 0.134 0.234 -1.327 2.928 0.242 RESID 39 (V): -0.004 ----- ----- -0.300 -0.472 0.682 RESID 40 (P): ----- -0.170 1.030 0.643 0.227 ----- RESID 41 (L): -1.951 -0.144 2.273 -0.638 -1.398 0.349 RESID 42 (N): 0.073 -0.376 0.414 0.640 -0.966 0.316 RESID 43 (M): 0.609 -0.230 0.349 -0.186 -0.681 0.041 RESID 44 (T): 0.440 -0.186 -0.041 0.507 -0.562 0.664 RESID 45 (T): -4.400 -0.230 2.237 0.690 0.383 0.093 RESID 46 (K): -5.453 -0.224 0.678 0.277 -2.714 0.347 RESID 47 (K): -3.457 0.134 0.013 -0.825 0.770 -0.279 RESID 48 (N): -3.416 -0.215 -1.579 0.936 -1.589 -0.141 RESID 49 (R): -0.095 0.329 1.049 -0.965 4.458 0.113 RESID 50 (G): 2.155 ----- 0.019 0.474 ----- 0.080 RESID 51 (F): -1.948 0.908 0.086 -1.045 2.329 -0.474 RESID 52 (A): -4.628 0.046 -0.837 -0.508 3.098 1.689 RESID 53 (F): -6.088 0.750 0.338 -1.693 1.150 0.279 RESID 54 (V): 0.663 -0.195 -0.915 0.154 0.670 0.727 RESID 55 (E): 0.875 0.447 0.407 -1.130 -1.230 0.752 RESID 56 (Y): 3.458 0.003 0.004 0.978 -0.569 1.338 RESID 57 (V): 1.531 -0.392 0.949 2.258 -0.398 -0.164 RESID 58 (E): 1.514 0.165 -0.222 -1.894 -0.602 1.452 RESID 59 (V): 3.804 -0.513 0.662 1.086 -0.763 0.077 RESID 60 (D): -3.265 -0.196 0.344 -0.107 0.469 0.240 RESID 61 (D): -0.719 -0.220 -1.392 -0.300 -0.923 -1.617 RESID 62 (A): 0.272 -0.136 -7.757 0.067 -0.142 -0.790 RESID 63 (K): -2.286 0.136 -0.080 -0.108 0.568 0.006 RESID 64 (H): -0.041 -0.117 ----- -1.136 -0.498 -0.334 RESID 65 (A): 1.436 -1.855 -0.742 0.314 0.802 0.558 RESID 66 (L): -0.106 -0.572 -0.240 2.116 -0.638 0.827 RESID 67 (Y): 1.619 -0.317 0.595 -0.479 0.129 0.011 RESID 68 (N): -1.991 -0.301 0.629 1.891 2.592 -0.172 RESID 69 (M): -1.675 0.208 0.036 -0.881 -1.526 0.789 RESID 70 (N): -1.672 -0.212 0.870 1.003 1.034 -0.603 RESID 71 (N): 4.737 -0.205 -1.066 2.821 0.073 0.379 RESID 72 (F): 0.657 -0.414 0.466 1.939 -0.142 0.396 RESID 73 (E): -2.762 -0.300 -1.351 0.968 -1.010 -0.573 RESID 74 (L): 1.473 0.272 -0.510 -1.345 1.656 0.612 RESID 75 (N): 4.954 -0.259 0.583 -0.107 -0.168 0.469 RESID 76 (G): -0.851 ----- 0.322 -0.250 ----- 0.056 RESID 77 (K): 2.078 0.140 0.164 -0.307 -0.572 0.380 RESID 78 (R): -0.233 0.138 0.933 0.692 0.018 0.135 RESID 79 (I): -1.668 0.312 -0.239 -0.091 0.174 0.027 RESID 80 (H): -6.179 0.582 -0.882 -1.479 1.052 0.659 RESID 81 (V): -2.214 0.450 -1.784 -0.870 3.043 0.069 RESID 82 (N): -2.650 -0.234 0.528 0.406 2.100 0.860 RESID 83 (Y): 0.059 0.196 1.978 0.461 -1.068 0.632 RESID 84 (S): 1.869 0.247 1.885 0.948 -0.741 1.810 RESID 85 (K): 4.293 0.080 -0.189 1.038 0.240 0.206 DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 86 Average Difference: 0.718 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 91 Average Difference: 0.072 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.410 ppm Count: 85 Average Difference: -0.023 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 87 Average Difference: -0.155 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 82 Average Difference: -0.050 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 86 Average Difference: -0.226 +/- 0.637 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 117.117 -1.517 RESID -1 (S): HA 4.410 4.410 4.614 -0.204 RESID -1 (S): C 172.000 172.000 173.929 -1.929 RESID -1 (S): CA 58.200 58.200 58.138 0.062 RESID -1 (S): CB 63.900 63.900 64.522 -0.622 RESID -1 (S): H 8.670 8.670 8.439 0.231 RESID 0 (H): N 121.200 121.200 122.589 -1.389 RESID 0 (H): HA 4.590 4.590 4.455 0.135 RESID 0 (H): C 174.800 174.800 173.797 1.003 RESID 0 (H): CA 56.100 56.100 57.060 -0.960 RESID 0 (H): CB 29.900 29.900 28.731 1.169 RESID 0 (H): H 8.730 8.730 8.656 0.074 RESID 1 (M): N 121.800 121.800 122.447 -0.647 RESID 1 (M): HA 4.370 4.370 4.589 -0.219 RESID 1 (M): C 176.300 176.300 175.759 0.541 RESID 1 (M): CA 55.700 55.700 54.341 1.359 RESID 1 (M): CB 32.800 32.800 33.420 -0.620 RESID 1 (M): H 8.450 8.450 8.313 0.137 RESID 2 (S): N 116.700 116.700 117.560 -0.860 RESID 2 (S): HA 4.370 4.370 4.498 -0.128 RESID 2 (S): C 174.200 174.200 173.205 0.995 RESID 2 (S): CA 58.400 58.400 58.350 0.050 RESID 2 (S): CB 63.800 63.800 62.026 1.774 RESID 2 (S): H 8.410 8.410 8.023 0.387 RESID 3 (D): N 122.100 122.100 123.699 -1.599 RESID 3 (D): HA 4.550 4.550 4.652 -0.102 RESID 3 (D): C 176.100 176.100 173.695 2.405 RESID 3 (D): CA 54.500 54.500 55.131 -0.631 RESID 3 (D): CB 41.200 41.200 42.045 -0.845 RESID 3 (D): H 8.340 8.340 8.140 0.200 RESID 4 (N): N 119.100 119.100 119.869 -0.769 RESID 4 (N): HA 4.580 4.580 4.869 -0.289 RESID 4 (N): C 174.900 174.900 174.343 0.557 RESID 4 (N): CA 53.700 53.700 53.392 0.308 RESID 4 (N): CB 38.900 38.900 39.868 -0.968 RESID 4 (N): H 8.420 8.420 8.325 0.095 RESID 5 (N): N 118.400 118.400 117.955 0.445 RESID 5 (N): HA 4.540 4.540 4.637 -0.097 RESID 5 (N): C 173.900 173.900 174.669 -0.769 RESID 5 (N): CA 53.200 53.200 52.866 0.334 RESID 5 (N): CB 38.700 38.700 38.182 0.518 RESID 5 (N): H 8.340 8.340 8.439 -0.099 RESID 6 (A): N 122.100 122.100 123.201 -1.101 RESID 6 (A): HA 2.740 2.740 4.196 -1.456 RESID 6 (A): C 177.000 177.000 176.599 0.401 RESID 6 (A): CA 52.300 52.300 52.501 -0.201 RESID 6 (A): CB 20.000 20.000 18.596 1.404 RESID 6 (A): H 7.590 7.590 7.377 0.213 RESID 7 (T): N 112.700 112.700 118.241 -5.541 RESID 7 (T): HA 4.390 4.390 4.436 -0.046 RESID 7 (T): C 171.700 171.700 175.140 -3.440 RESID 7 (T): CA 59.800 59.800 61.365 -1.565 RESID 7 (T): CB 70.600 70.600 70.498 0.102 RESID 7 (T): H 6.840 6.840 7.684 -0.844 RESID 8 (D): N 114.600 114.600 123.293 -8.693 RESID 8 (D): HA 4.490 4.490 4.343 0.147 RESID 8 (D): C 174.300 174.300 174.756 -0.456 RESID 8 (D): CA 53.500 53.500 55.684 -2.183 RESID 8 (D): CB 39.800 39.800 40.193 -0.393 RESID 8 (D): H 8.170 8.170 8.706 -0.536 RESID 9 (I): N 117.800 117.800 118.427 -0.627 RESID 9 (I): HA 4.810 4.810 4.931 -0.121 RESID 9 (I): C 174.700 174.700 174.355 0.345 RESID 9 (I): CA 60.600 60.600 60.257 0.343 RESID 9 (I): CB 40.300 40.300 40.399 -0.099 RESID 9 (I): H 7.890 7.890 7.402 0.488 RESID 10 (L): N 125.300 125.300 127.072 -1.772 RESID 10 (L): HA 4.960 4.960 4.860 0.100 RESID 10 (L): C 176.100 176.100 175.138 0.962 RESID 10 (L): CA 52.900 52.900 54.094 -1.194 RESID 10 (L): CB 43.100 43.100 44.637 -1.537 RESID 10 (L): H 9.370 9.370 8.204 1.166 RESID 11 (F): N 124.300 124.300 126.989 -2.689 RESID 11 (F): HA 4.670 4.670 4.768 -0.098 RESID 11 (F): C 173.400 173.400 173.981 -0.581 RESID 11 (F): CA 57.000 57.000 57.940 -0.940 RESID 11 (F): CB 40.700 40.700 40.927 -0.227 RESID 11 (F): H 9.310 9.310 8.646 0.664 RESID 12 (V): N 128.300 128.300 125.601 2.699 RESID 12 (V): HA 4.420 4.420 4.187 0.233 RESID 12 (V): C 173.900 173.900 174.338 -0.438 RESID 12 (V): CA 60.200 60.200 60.245 -0.045 RESID 12 (V): CB 33.100 33.100 35.362 -2.262 RESID 12 (V): H 8.380 8.380 7.893 0.487 RESID 13 (G): N 111.800 111.800 110.816 0.984 RESID 13 (G): C 173.800 173.800 173.763 0.037 RESID 13 (G): CA 43.400 43.400 43.365 0.035 RESID 13 (G): H 9.150 9.150 8.411 0.739 RESID 14 (G): N 107.600 107.600 107.663 -0.063 RESID 14 (G): C 175.400 175.400 173.937 1.463 RESID 14 (G): CA 45.800 45.800 44.999 0.801 RESID 14 (G): H 8.260 8.260 8.437 -0.177 RESID 15 (I): N 111.100 111.100 119.715 -8.615 RESID 15 (I): HA 4.040 4.040 4.372 -0.332 RESID 15 (I): C 175.500 175.500 175.078 0.422 RESID 15 (I): CA 60.500 60.500 58.577 1.923 RESID 15 (I): CB 38.500 38.500 40.147 -1.647 RESID 15 (I): H 6.930 6.930 7.943 -1.013 RESID 16 (D): N 122.800 122.800 121.133 1.667 RESID 16 (D): HA 4.580 4.580 4.546 0.034 RESID 16 (D): C 177.200 177.200 176.663 0.537 RESID 16 (D): CA 53.700 53.700 53.896 -0.196 RESID 16 (D): CB 42.500 42.500 42.437 0.063 RESID 16 (D): H 8.320 8.320 8.585 -0.265 RESID 17 (E): N 119.600 119.600 118.244 1.356 RESID 17 (E): HA 4.140 4.140 4.261 -0.121 RESID 17 (E): C 176.800 176.800 175.864 0.936 RESID 17 (E): CA 58.600 58.600 56.609 1.991 RESID 17 (E): CB 29.800 29.800 28.574 1.226 RESID 17 (E): H 8.830 8.830 8.740 0.090 RESID 18 (T): N 111.300 111.300 114.434 -3.134 RESID 18 (T): HA 4.250 4.250 4.549 -0.299 RESID 18 (T): C 175.200 175.200 174.178 1.022 RESID 18 (T): CA 62.600 62.600 61.347 1.253 RESID 18 (T): CB 69.600 69.600 69.334 0.266 RESID 18 (T): H 8.740 8.740 7.653 1.087 RESID 19 (I): N 123.300 123.300 118.750 4.550 RESID 19 (I): HA 3.880 3.880 4.386 -0.506 RESID 19 (I): C 174.300 174.300 174.071 0.229 RESID 19 (I): CA 59.900 59.900 58.429 1.471 RESID 19 (I): CB 35.600 35.600 39.080 -3.480 RESID 19 (I): H 7.220 7.220 7.446 -0.226 RESID 20 (D): N 125.600 125.600 123.161 2.439 RESID 20 (D): HA 4.640 4.640 4.912 -0.272 RESID 20 (D): C 175.300 175.300 176.526 -1.226 RESID 20 (D): CA 51.500 51.500 53.046 -1.546 RESID 20 (D): CB 43.000 43.000 43.980 -0.980 RESID 20 (D): H 7.790 7.790 7.946 -0.156 RESID 21 (E): N 118.400 118.400 122.149 -3.749 RESID 21 (E): HA 3.630 3.630 3.916 -0.286 RESID 21 (E): C 177.900 177.900 178.360 -0.460 RESID 21 (E): CA 60.900 60.900 60.669 0.231 RESID 21 (E): CB 29.200 29.200 29.932 -0.732 RESID 21 (E): H 9.220 9.220 8.991 0.229 RESID 22 (K): N 119.700 119.700 117.777 1.923 RESID 22 (K): HA 4.060 4.060 4.235 -0.175 RESID 22 (K): C 178.500 178.500 178.782 -0.282 RESID 22 (K): CA 59.300 59.300 58.772 0.528 RESID 22 (K): CB 31.800 31.800 31.767 0.033 RESID 22 (K): H 8.040 8.040 8.512 -0.472 RESID 23 (S): N 114.900 114.900 115.894 -0.994 RESID 23 (S): HA 4.300 4.300 4.275 0.025 RESID 23 (S): C 177.600 177.600 176.381 1.219 RESID 23 (S): CA 61.800 61.800 61.460 0.340 RESID 23 (S): CB 62.900 62.900 62.778 0.122 RESID 23 (S): H 8.240 8.240 8.110 0.130 RESID 24 (L): N 118.800 118.800 121.671 -2.871 RESID 24 (L): HA 4.180 4.180 4.173 0.007 RESID 24 (L): C 178.700 178.700 178.762 -0.062 RESID 24 (L): CA 57.300 57.300 56.934 0.365 RESID 24 (L): CB 42.100 42.100 41.556 0.544 RESID 24 (L): H 7.750 7.750 7.535 0.215 RESID 25 (Y): N 123.200 123.200 121.410 1.790 RESID 25 (Y): HA 3.630 3.630 4.083 -0.453 RESID 25 (Y): C 178.600 178.600 177.296 1.304 RESID 25 (Y): CA 63.200 63.200 60.843 2.357 RESID 25 (Y): CB 38.200 38.200 38.353 -0.153 RESID 25 (Y): H 8.970 8.970 7.587 1.383 RESID 26 (D): N 119.800 119.800 119.048 0.752 RESID 26 (D): HA 4.270 4.270 4.479 -0.208 RESID 26 (D): C 177.900 177.900 178.689 -0.789 RESID 26 (D): CA 57.700 57.700 57.729 -0.029 RESID 26 (D): CB 40.000 40.000 40.916 -0.916 RESID 26 (D): H 8.510 8.510 7.857 0.653 RESID 27 (I): N 114.700 114.700 119.967 -5.267 RESID 27 (I): HA 3.960 3.960 3.876 0.084 RESID 27 (I): C 177.700 177.700 177.688 0.012 RESID 27 (I): CA 63.300 63.300 64.931 -1.631 RESID 27 (I): CB 39.000 39.000 38.260 0.740 RESID 27 (I): H 7.320 7.320 7.575 -0.255 RESID 28 (F): N 116.900 116.900 117.507 -0.607 RESID 28 (F): HA 4.370 4.370 4.562 -0.192 RESID 28 (F): C 179.900 179.900 176.954 2.946 RESID 28 (F): CA 62.300 62.300 58.829 3.471 RESID 28 (F): CB 37.300 37.300 38.531 -1.231 RESID 28 (F): H 8.650 8.650 8.037 0.613 RESID 29 (S): N 120.100 120.100 112.660 7.440 RESID 29 (S): HA 4.410 4.410 4.769 -0.359 RESID 29 (S): C 175.600 175.600 175.373 0.227 RESID 29 (S): CA 61.300 61.300 59.385 1.915 RESID 29 (S): CB 62.200 62.200 62.971 -0.771 RESID 29 (S): H 8.880 8.880 7.907 0.973 RESID 30 (S): N 116.200 116.200 117.169 -0.969 RESID 30 (S): HA 3.940 3.940 4.342 -0.402 RESID 30 (S): C 174.900 174.900 175.648 -0.748 RESID 30 (S): CA 60.400 60.400 60.749 -0.349 RESID 30 (S): CB 62.400 62.400 63.364 -0.964 RESID 30 (S): H 7.270 7.270 8.057 -0.787 RESID 31 (F): N 115.600 115.600 121.750 -6.150 RESID 31 (F): HA 4.280 4.280 4.623 -0.343 RESID 31 (F): C 174.100 174.100 176.236 -2.136 RESID 31 (F): CA 58.900 58.900 58.639 0.261 RESID 31 (F): CB 39.300 39.300 40.077 -0.777 RESID 31 (F): H 6.980 6.980 8.068 -1.088 RESID 32 (G): N 104.900 104.900 107.320 -2.420 RESID 32 (G): C 171.600 171.600 172.705 -1.105 RESID 32 (G): CA 44.300 44.300 44.531 -0.231 RESID 32 (G): H 7.300 7.300 7.635 -0.335 RESID 33 (D): N 116.100 116.100 126.202 -10.102 RESID 33 (D): HA 4.510 4.510 4.578 -0.068 RESID 33 (D): C 176.800 176.800 174.474 2.326 RESID 33 (D): CA 55.400 55.400 55.594 -0.194 RESID 33 (D): CB 40.600 40.600 42.132 -1.532 RESID 33 (D): H 8.120 8.120 8.462 -0.342 RESID 34 (I): N 126.400 126.400 119.515 6.885 RESID 34 (I): HA 3.850 3.850 4.070 -0.220 RESID 34 (I): C 176.200 176.200 176.291 -0.091 RESID 34 (I): CA 60.200 60.200 58.359 1.841 RESID 34 (I): CB 39.900 39.900 38.822 1.078 RESID 34 (I): H 8.670 8.670 8.252 0.418 RESID 35 (R): N 128.900 128.900 127.116 1.784 RESID 35 (R): HA 4.160 4.160 4.235 -0.075 RESID 35 (R): C 175.600 175.600 176.203 -0.603 RESID 35 (R): CA 57.500 57.500 56.172 1.328 RESID 35 (R): CB 31.700 31.700 30.846 0.854 RESID 35 (R): H 9.320 9.320 8.550 0.770 RESID 36 (N): N 114.300 114.300 115.658 -1.358 RESID 36 (N): HA 4.710 4.710 4.814 -0.104 RESID 36 (N): C 172.000 172.000 172.923 -0.923 RESID 36 (N): CA 53.500 53.500 53.227 0.273 RESID 36 (N): CB 42.600 42.600 40.792 1.808 RESID 36 (N): H 7.620 7.620 8.041 -0.421 RESID 37 (I): N 122.700 122.700 121.969 0.731 RESID 37 (I): HA 4.770 4.770 4.437 0.333 RESID 37 (I): C 173.300 173.300 174.290 -0.990 RESID 37 (I): CA 60.600 60.600 60.877 -0.277 RESID 37 (I): CB 41.200 41.200 40.473 0.727 RESID 37 (I): H 8.030 8.030 8.505 -0.475 RESID 38 (E): N 126.700 126.700 128.427 -1.727 RESID 38 (E): HA 4.660 4.660 4.701 -0.041 RESID 38 (E): C 174.800 174.800 174.301 0.499 RESID 38 (E): CA 54.400 54.400 55.518 -1.118 RESID 38 (E): CB 33.400 33.400 31.412 1.988 RESID 38 (E): H 8.870 8.870 8.581 0.289 RESID 39 (V): N 126.400 126.400 127.076 -0.676 RESID 39 (V): CA 58.700 58.700 58.978 -0.278 RESID 39 (V): CB 32.600 32.600 33.150 -0.550 RESID 39 (V): H 8.970 8.970 8.509 0.461 RESID 40 (P): HA 4.230 4.230 4.338 -0.108 RESID 40 (P): C 176.300 176.300 175.273 1.027 RESID 40 (P): CA 63.300 63.300 63.073 0.227 RESID 40 (P): CB 32.500 32.500 31.782 0.718 RESID 41 (L): N 120.700 120.700 125.251 -4.551 RESID 41 (L): HA 4.520 4.520 4.546 -0.026 RESID 41 (L): C 177.900 177.900 175.978 1.922 RESID 41 (L): CA 53.100 53.100 52.400 0.700 RESID 41 (L): CB 44.300 44.300 42.915 1.385 RESID 41 (L): H 8.520 8.520 8.258 0.262 RESID 42 (N): N 121.400 121.400 123.818 -2.418 RESID 42 (N): HA 4.560 4.560 4.754 -0.194 RESID 42 (N): C 176.700 176.700 176.386 0.314 RESID 42 (N): CA 52.900 52.900 52.989 -0.089 RESID 42 (N): CB 39.000 39.000 40.346 -1.346 RESID 42 (N): H 8.740 8.740 8.233 0.507 RESID 43 (M): N 125.500 125.500 125.040 0.460 RESID 43 (M): HA 4.210 4.210 4.370 -0.160 RESID 43 (M): C 177.200 177.200 176.287 0.913 RESID 43 (M): CA 57.100 57.100 57.583 -0.483 RESID 43 (M): CB 31.600 31.600 32.363 -0.763 RESID 43 (M): H 9.080 9.080 8.846 0.234 RESID 44 (T): N 114.400 114.400 113.866 0.534 RESID 44 (T): HA 4.160 4.160 4.311 -0.151 RESID 44 (T): C 175.900 175.900 175.929 -0.029 RESID 44 (T): CA 65.200 65.200 64.327 0.873 RESID 44 (T): CB 68.700 68.700 69.161 -0.461 RESID 44 (T): H 8.590 8.590 8.042 0.548 RESID 45 (T): N 110.300 110.300 112.449 -2.149 RESID 45 (T): HA 4.160 4.160 4.521 -0.361 RESID 45 (T): C 175.500 175.500 174.178 1.322 RESID 45 (T): CA 62.000 62.000 60.941 1.059 RESID 45 (T): CB 70.000 70.000 69.965 0.035 RESID 45 (T): H 7.610 7.610 7.684 -0.074 RESID 46 (K): N 115.700 115.700 120.522 -4.822 RESID 46 (K): HA 3.720 3.720 3.907 -0.187 RESID 46 (K): C 174.600 174.600 174.108 0.492 RESID 46 (K): CA 57.600 57.600 57.292 0.307 RESID 46 (K): CB 28.900 28.900 30.953 -2.053 RESID 46 (K): H 8.460 8.460 8.094 0.366 RESID 47 (K): N 117.100 117.100 121.133 -4.033 RESID 47 (K): HA 4.680 4.680 4.595 0.085 RESID 47 (K): C 176.300 176.300 176.633 -0.333 RESID 47 (K): CA 54.000 54.000 53.553 0.447 RESID 47 (K): CB 35.100 35.100 34.884 0.216 RESID 47 (K): H 7.610 7.610 7.628 -0.018 RESID 48 (N): N 117.700 117.700 120.880 -3.180 RESID 48 (N): HA 4.700 4.700 4.857 -0.158 RESID 48 (N): C 174.000 174.000 175.588 -1.588 RESID 48 (N): CA 53.600 53.600 52.697 0.903 RESID 48 (N): CB 37.700 37.700 38.885 -1.185 RESID 48 (N): H 8.740 8.740 8.823 -0.083 RESID 49 (R): N 116.800 116.800 116.123 0.677 RESID 49 (R): HA 4.350 4.350 3.956 0.394 RESID 49 (R): C 177.500 177.500 176.472 1.028 RESID 49 (R): CA 55.600 55.600 56.653 -1.052 RESID 49 (R): CB 31.600 31.600 27.082 4.518 RESID 49 (R): H 8.530 8.530 8.414 0.116 RESID 50 (G): N 108.300 108.300 105.566 2.734 RESID 50 (G): C 173.500 173.500 173.241 0.259 RESID 50 (G): CA 45.800 45.800 45.103 0.697 RESID 50 (G): H 8.900 8.900 8.766 0.134 RESID 51 (F): N 113.900 113.900 116.239 -2.339 RESID 51 (F): HA 5.470 5.470 4.675 0.795 RESID 51 (F): C 172.000 172.000 172.374 -0.374 RESID 51 (F): CA 55.000 55.000 55.717 -0.717 RESID 51 (F): CB 42.700 42.700 40.874 1.826 RESID 51 (F): H 6.910 6.910 7.332 -0.422 RESID 52 (A): N 120.500 120.500 124.540 -4.040 RESID 52 (A): HA 4.630 4.630 4.386 0.244 RESID 52 (A): C 173.900 173.900 174.606 -0.706 RESID 52 (A): CA 50.200 50.200 50.303 -0.103 RESID 52 (A): CB 25.100 25.100 22.416 2.684 RESID 52 (A): H 8.810 8.810 8.179 0.631 RESID 53 (F): N 115.000 115.000 119.906 -4.906 RESID 53 (F): HA 5.660 5.660 4.854 0.806 RESID 53 (F): C 175.600 175.600 174.851 0.749 RESID 53 (F): CA 56.200 56.200 56.078 0.122 RESID 53 (F): CB 42.400 42.400 41.302 1.098 RESID 53 (F): H 8.730 8.730 8.019 0.711 RESID 54 (V): N 122.300 122.300 122.014 0.286 RESID 54 (V): HA 4.100 4.100 4.288 -0.188 RESID 54 (V): C 173.000 173.000 174.275 -1.275 RESID 54 (V): CA 61.700 61.700 61.484 0.215 RESID 54 (V): CB 34.400 34.400 34.784 -0.384 RESID 54 (V): H 9.060 9.060 8.371 0.689 RESID 55 (E): N 127.300 127.300 127.308 -0.008 RESID 55 (E): HA 5.160 5.160 4.817 0.343 RESID 55 (E): C 175.900 175.900 175.647 0.253 RESID 55 (E): CA 54.000 54.000 54.570 -0.570 RESID 55 (E): CB 31.700 31.700 31.419 0.281 RESID 55 (E): H 8.860 8.860 8.299 0.561 RESID 56 (Y): N 127.500 127.500 122.984 4.516 RESID 56 (Y): HA 4.520 4.520 4.429 0.091 RESID 56 (Y): C 175.000 175.000 176.165 -1.165 RESID 56 (Y): CA 59.700 59.700 59.663 0.037 RESID 56 (Y): CB 40.200 40.200 39.930 0.270 RESID 56 (Y): H 9.470 9.470 8.748 0.722 RESID 57 (V): N 119.200 119.200 118.916 0.284 RESID 57 (V): HA 3.570 3.570 4.077 -0.507 RESID 57 (V): C 177.000 177.000 175.658 1.342 RESID 57 (V): CA 66.300 66.300 63.861 2.439 RESID 57 (V): CB 32.000 32.000 32.703 -0.703 RESID 57 (V): H 7.800 7.800 8.089 -0.289 RESID 58 (E): N 118.500 118.500 119.488 -0.988 RESID 58 (E): HA 4.780 4.780 4.599 0.181 RESID 58 (E): C 177.500 177.500 176.530 0.970 RESID 58 (E): CA 53.800 53.800 55.178 -1.377 RESID 58 (E): CB 30.500 30.500 30.506 -0.006 RESID 58 (E): H 9.530 9.530 8.116 1.414 RESID 59 (V): N 125.200 125.200 124.868 0.332 RESID 59 (V): HA 3.530 3.530 3.868 -0.338 RESID 59 (V): C 177.600 177.600 176.984 0.616 RESID 59 (V): CA 66.100 66.100 65.085 1.015 RESID 59 (V): CB 31.700 31.700 32.250 -0.550 RESID 59 (V): H 8.650 8.650 8.668 -0.018 RESID 60 (D): N 118.500 118.500 119.487 -0.987 RESID 60 (D): HA 4.220 4.220 4.504 -0.284 RESID 60 (D): C 178.300 178.300 177.834 0.466 RESID 60 (D): CA 57.600 57.600 57.390 0.210 RESID 60 (D): CB 40.500 40.500 40.522 -0.022 RESID 60 (D): H 8.970 8.970 8.574 0.396 RESID 61 (D): N 119.900 119.900 120.230 -0.330 RESID 61 (D): HA 4.360 4.360 4.522 -0.162 RESID 61 (D): C 176.800 176.800 178.404 -1.604 RESID 61 (D): CA 56.900 56.900 57.543 -0.643 RESID 61 (D): CB 39.800 39.800 40.615 -0.815 RESID 61 (D): H 6.920 6.920 8.572 -1.652 RESID 62 (A): N 122.700 122.700 122.153 0.547 RESID 62 (A): HA 3.380 3.380 3.329 0.051 RESID 62 (A): C 171.600 171.600 179.231 -7.631 RESID 62 (A): CA 55.100 55.100 55.141 -0.041 RESID 62 (A): CB 18.200 18.200 18.236 -0.036 RESID 62 (A): H 6.910 6.910 7.696 -0.786 RESID 63 (K): N 116.200 116.200 118.655 -2.455 RESID 63 (K): HA 4.190 4.190 3.879 0.311 RESID 63 (K): C 179.200 179.200 179.185 0.015 RESID 63 (K): CA 59.300 59.300 59.529 -0.229 RESID 63 (K): CB 32.600 32.600 31.850 0.750 RESID 63 (K): H 8.020 8.020 8.065 -0.045 RESID 64 (H): N 117.400 117.400 117.284 0.116 RESID 64 (H): HA 4.310 4.310 4.339 -0.029 RESID 64 (H): CA 58.000 58.000 59.185 -1.185 RESID 64 (H): CB 29.100 29.100 29.585 -0.485 RESID 64 (H): H 7.460 7.460 7.551 -0.091 RESID 65 (A): N 123.700 123.700 122.553 1.147 RESID 65 (A): HA 2.170 2.170 3.914 -1.744 RESID 65 (A): C 178.700 178.700 178.731 -0.031 RESID 65 (A): CA 54.800 54.800 54.702 0.098 RESID 65 (A): CB 19.400 19.400 18.578 0.822 RESID 65 (A): H 8.190 8.190 7.725 0.465 RESID 66 (L): N 119.800 119.800 118.324 1.476 RESID 66 (L): HA 3.430 3.430 4.039 -0.609 RESID 66 (L): C 178.700 178.700 179.109 -0.409 RESID 66 (L): CA 59.700 59.700 57.589 2.111 RESID 66 (L): CB 41.100 41.100 41.599 -0.499 RESID 66 (L): H 8.340 8.340 7.464 0.876 RESID 67 (Y): N 116.200 116.200 120.285 -4.085 RESID 67 (Y): HA 4.010 4.010 4.107 -0.097 RESID 67 (Y): C 177.700 177.700 177.643 0.057 RESID 67 (Y): CA 60.500 60.500 62.359 -1.859 RESID 67 (Y): CB 38.100 38.100 38.458 -0.358 RESID 67 (Y): H 7.760 7.760 7.835 -0.075 RESID 68 (N): N 113.900 113.900 116.751 -2.851 RESID 68 (N): HA 4.430 4.430 4.580 -0.150 RESID 68 (N): C 176.400 176.400 176.190 0.210 RESID 68 (N): CA 55.600 55.600 55.232 0.368 RESID 68 (N): CB 41.400 41.400 38.543 2.857 RESID 68 (N): H 7.480 7.480 7.886 -0.406 RESID 69 (M): N 114.900 114.900 115.883 -0.983 RESID 69 (M): HA 4.760 4.760 4.506 0.254 RESID 69 (M): C 177.000 177.000 176.456 0.544 RESID 69 (M): CA 53.500 53.500 53.643 -0.143 RESID 69 (M): CB 31.100 31.100 32.657 -1.557 RESID 69 (M): H 8.310 8.310 7.400 0.910 RESID 70 (N): N 117.700 117.700 118.018 -0.318 RESID 70 (N): HA 4.370 4.370 4.523 -0.153 RESID 70 (N): C 176.400 176.400 176.384 0.016 RESID 70 (N): CA 56.100 56.100 55.569 0.531 RESID 70 (N): CB 38.700 38.700 38.967 -0.267 RESID 70 (N): H 7.660 7.660 7.665 -0.005 RESID 71 (N): N 121.500 121.500 116.694 4.806 RESID 71 (N): HA 4.510 4.510 4.701 -0.191 RESID 71 (N): C 173.300 173.300 174.459 -1.159 RESID 71 (N): CA 55.800 55.800 52.447 3.353 RESID 71 (N): CB 38.200 38.200 38.576 -0.376 RESID 71 (N): H 8.600 8.600 8.360 0.240 RESID 72 (F): N 122.300 122.300 122.397 -0.097 RESID 72 (F): HA 4.190 4.190 4.514 -0.324 RESID 72 (F): C 174.100 174.100 173.977 0.123 RESID 72 (F): CA 58.700 58.700 57.583 1.117 RESID 72 (F): CB 41.300 41.300 40.450 0.850 RESID 72 (F): H 7.870 7.870 7.478 0.392 RESID 73 (E): N 126.100 126.100 127.087 -0.987 RESID 73 (E): HA 4.230 4.230 4.422 -0.192 RESID 73 (E): C 173.000 173.000 174.298 -1.298 RESID 73 (E): CA 55.600 55.600 53.958 1.642 RESID 73 (E): CB 30.300 30.300 31.885 -1.585 RESID 73 (E): H 7.690 7.690 8.108 -0.418 RESID 74 (L): N 128.900 128.900 123.612 5.288 RESID 74 (L): HA 4.520 4.520 4.313 0.207 RESID 74 (L): C 175.500 175.500 175.563 -0.063 RESID 74 (L): CA 53.300 53.300 54.428 -1.128 RESID 74 (L): CB 44.600 44.600 42.810 1.790 RESID 74 (L): H 8.620 8.620 7.991 0.629 RESID 75 (N): N 126.800 126.800 121.403 5.397 RESID 75 (N): HA 4.210 4.210 4.442 -0.232 RESID 75 (N): C 175.600 175.600 175.634 -0.034 RESID 75 (N): CA 53.900 53.900 53.670 0.230 RESID 75 (N): CB 36.900 36.900 37.600 -0.700 RESID 75 (N): H 9.520 9.520 8.916 0.604 RESID 76 (G): N 102.300 102.300 102.679 -0.379 RESID 76 (G): C 173.600 173.600 173.253 0.347 RESID 76 (G): CA 45.300 45.300 44.912 0.388 RESID 76 (G): H 8.500 8.500 8.285 0.215 RESID 77 (K): N 120.800 120.800 118.690 2.110 RESID 77 (K): HA 4.570 4.570 4.571 -0.001 RESID 77 (K): C 175.100 175.100 174.565 0.535 RESID 77 (K): CA 54.200 54.200 54.688 -0.488 RESID 77 (K): CB 34.500 34.500 34.617 -0.117 RESID 77 (K): H 7.580 7.580 7.734 -0.154 RESID 78 (R): N 123.300 123.300 123.799 -0.499 RESID 78 (R): HA 4.480 4.480 4.524 -0.044 RESID 78 (R): C 176.600 176.600 175.940 0.660 RESID 78 (R): CA 55.300 55.300 55.242 0.058 RESID 78 (R): CB 30.300 30.300 31.622 -1.322 RESID 78 (R): H 8.580 8.580 8.433 0.147 RESID 79 (I): N 120.100 120.100 121.065 -0.965 RESID 79 (I): HA 4.700 4.700 4.464 0.236 RESID 79 (I): C 175.200 175.200 175.053 0.147 RESID 79 (I): CA 60.000 60.000 60.173 -0.173 RESID 79 (I): CB 39.400 39.400 39.406 -0.006 RESID 79 (I): H 8.450 8.450 8.412 0.038 RESID 80 (H): N 119.900 119.900 124.529 -4.629 RESID 80 (H): HA 5.190 5.190 4.685 0.505 RESID 80 (H): C 173.600 173.600 174.168 -0.568 RESID 80 (H): CA 53.800 53.800 55.608 -1.808 RESID 80 (H): CB 31.300 31.300 30.442 0.858 RESID 80 (H): H 8.580 8.580 8.539 0.041 RESID 81 (V): N 123.800 123.800 127.267 -3.467 RESID 81 (V): HA 5.280 5.280 4.274 1.006 RESID 81 (V): C 173.600 173.600 174.281 -0.681 RESID 81 (V): CA 60.200 60.200 61.191 -0.991 RESID 81 (V): CB 35.000 35.000 32.599 2.401 RESID 81 (V): H 8.650 8.650 8.125 0.525 RESID 82 (N): N 121.100 121.100 124.433 -3.333 RESID 82 (N): HA 4.750 4.750 4.938 -0.188 RESID 82 (N): C 174.000 174.000 173.436 0.564 RESID 82 (N): CA 51.900 51.900 51.303 0.597 RESID 82 (N): CB 42.900 42.900 42.115 0.785 RESID 82 (N): H 8.890 8.890 8.044 0.846 RESID 83 (Y): N 120.400 120.400 120.797 -0.397 RESID 83 (Y): HA 4.800 4.800 4.820 -0.020 RESID 83 (Y): C 177.100 177.100 174.913 2.187 RESID 83 (Y): CA 59.400 59.400 58.323 1.077 RESID 83 (Y): CB 38.700 38.700 39.405 -0.705 RESID 83 (Y): H 8.480 8.480 8.750 -0.270 RESID 84 (S): N 118.000 118.000 117.598 0.402 RESID 84 (S): HA 4.520 4.520 4.411 0.109 RESID 84 (S): C 174.100 174.100 171.750 2.350 RESID 84 (S): CA 57.700 57.700 56.798 0.902 RESID 84 (S): CB 64.300 64.300 65.749 -1.449 RESID 84 (S): H 9.040 9.040 7.624 1.416 RESID 85 (K): N 125.300 125.300 120.091 5.209 RESID 85 (K): HA 4.440 4.440 4.313 0.127 RESID 85 (K): C 175.600 175.600 175.421 0.179 RESID 85 (K): CA 56.300 56.300 55.326 0.974 RESID 85 (K): CB 33.700 33.700 33.513 0.187 RESID 85 (K): H 8.410 8.410 8.196 0.214 N HA C CA CB H RESID 0 (H): -1.389 0.135 1.003 -0.960 1.169 0.074 RESID 1 (M): -0.647 -0.219 0.541 1.359 -0.620 0.137 RESID 2 (S): -0.860 -0.128 0.995 0.050 1.774 0.387 RESID 3 (D): -1.599 -0.102 2.405 -0.631 -0.845 0.200 RESID 4 (N): -0.769 -0.289 0.557 0.308 -0.968 0.095 RESID 5 (N): 0.445 -0.097 -0.769 0.334 0.518 -0.099 RESID 6 (A): -1.101 -1.456 0.401 -0.201 1.404 0.213 RESID 7 (T): -5.541 -0.046 -3.440 -1.565 0.102 -0.844 RESID 8 (D): -8.693 0.147 -0.456 -2.183 -0.393 -0.536 RESID 9 (I): -0.627 -0.121 0.345 0.343 -0.099 0.488 RESID 10 (L): -1.772 0.100 0.962 -1.194 -1.537 1.166 RESID 11 (F): -2.689 -0.098 -0.581 -0.940 -0.227 0.664 RESID 12 (V): 2.699 0.233 -0.438 -0.045 -2.262 0.487 RESID 13 (G): 0.984 ----- 0.037 0.035 ----- 0.739 RESID 14 (G): -0.063 ----- 1.463 0.801 ----- -0.177 RESID 15 (I): -8.615 -0.332 0.422 1.923 -1.647 -1.013 RESID 16 (D): 1.667 0.034 0.537 -0.196 0.063 -0.265 RESID 17 (E): 1.356 -0.121 0.936 1.991 1.226 0.090 RESID 18 (T): -3.134 -0.299 1.022 1.253 0.266 1.087 RESID 19 (I): 4.550 -0.506 0.229 1.471 -3.480 -0.226 RESID 20 (D): 2.439 -0.272 -1.226 -1.546 -0.980 -0.156 RESID 21 (E): -3.749 -0.286 -0.460 0.231 -0.732 0.229 RESID 22 (K): 1.923 -0.175 -0.282 0.528 0.033 -0.472 RESID 23 (S): -0.994 0.025 1.219 0.340 0.122 0.130 RESID 24 (L): -2.871 0.007 -0.062 0.365 0.544 0.215 RESID 25 (Y): 1.790 -0.453 1.304 2.357 -0.153 1.383 RESID 26 (D): 0.752 -0.208 -0.789 -0.029 -0.916 0.653 RESID 27 (I): -5.267 0.084 0.012 -1.631 0.740 -0.255 RESID 28 (F): -0.607 -0.192 2.946 3.471 -1.231 0.613 RESID 29 (S): 7.440 -0.359 0.227 1.915 -0.771 0.973 RESID 30 (S): -0.969 -0.402 -0.748 -0.349 -0.964 -0.787 RESID 31 (F): -6.150 -0.343 -2.136 0.261 -0.777 -1.088 RESID 32 (G): -2.420 ----- -1.105 -0.231 ----- -0.335 RESID 33 (D): -10.102 -0.068 2.326 -0.194 -1.532 -0.342 RESID 34 (I): 6.885 -0.220 -0.091 1.841 1.078 0.418 RESID 35 (R): 1.784 -0.075 -0.603 1.328 0.854 0.770 RESID 36 (N): -1.358 -0.104 -0.923 0.273 1.808 -0.421 RESID 37 (I): 0.731 0.333 -0.990 -0.277 0.727 -0.475 RESID 38 (E): -1.727 -0.041 0.499 -1.118 1.988 0.289 RESID 39 (V): -0.676 ----- ----- -0.278 -0.550 0.461 RESID 40 (P): ----- -0.108 1.027 0.227 0.718 ----- RESID 41 (L): -4.551 -0.026 1.922 0.700 1.385 0.262 RESID 42 (N): -2.418 -0.194 0.314 -0.089 -1.346 0.507 RESID 43 (M): 0.460 -0.160 0.913 -0.483 -0.763 0.234 RESID 44 (T): 0.534 -0.151 -0.029 0.873 -0.461 0.548 RESID 45 (T): -2.149 -0.361 1.322 1.059 0.035 -0.074 RESID 46 (K): -4.822 -0.187 0.492 0.307 -2.053 0.366 RESID 47 (K): -4.033 0.085 -0.333 0.447 0.216 -0.018 RESID 48 (N): -3.180 -0.158 -1.588 0.903 -1.185 -0.083 RESID 49 (R): 0.677 0.394 1.028 -1.052 4.518 0.116 RESID 50 (G): 2.734 ----- 0.259 0.697 ----- 0.134 RESID 51 (F): -2.339 0.795 -0.374 -0.717 1.826 -0.422 RESID 52 (A): -4.040 0.244 -0.706 -0.103 2.684 0.631 RESID 53 (F): -4.906 0.806 0.749 0.122 1.098 0.711 RESID 54 (V): 0.286 -0.188 -1.275 0.215 -0.384 0.689 RESID 55 (E): -0.008 0.343 0.253 -0.570 0.281 0.561 RESID 56 (Y): 4.516 0.091 -1.165 0.037 0.270 0.722 RESID 57 (V): 0.284 -0.507 1.342 2.439 -0.703 -0.289 RESID 58 (E): -0.988 0.181 0.970 -1.377 -0.006 1.414 RESID 59 (V): 0.332 -0.338 0.616 1.015 -0.550 -0.018 RESID 60 (D): -0.987 -0.284 0.466 0.210 -0.022 0.396 RESID 61 (D): -0.330 -0.162 -1.604 -0.643 -0.815 -1.652 RESID 62 (A): 0.547 0.051 -7.631 -0.041 -0.036 -0.786 RESID 63 (K): -2.455 0.311 0.015 -0.229 0.750 -0.045 RESID 64 (H): 0.116 -0.029 ----- -1.185 -0.485 -0.091 RESID 65 (A): 1.147 -1.744 -0.031 0.098 0.822 0.465 RESID 66 (L): 1.476 -0.609 -0.409 2.111 -0.499 0.876 RESID 67 (Y): -4.085 -0.097 0.057 -1.859 -0.358 -0.075 RESID 68 (N): -2.851 -0.150 0.210 0.368 2.857 -0.406 RESID 69 (M): -0.983 0.254 0.544 -0.143 -1.557 0.910 RESID 70 (N): -0.318 -0.153 0.016 0.531 -0.267 -0.005 RESID 71 (N): 4.806 -0.191 -1.159 3.353 -0.376 0.240 RESID 72 (F): -0.097 -0.324 0.123 1.117 0.850 0.392 RESID 73 (E): -0.987 -0.192 -1.298 1.642 -1.585 -0.418 RESID 74 (L): 5.288 0.207 -0.063 -1.128 1.790 0.629 RESID 75 (N): 5.397 -0.232 -0.034 0.230 -0.700 0.604 RESID 76 (G): -0.379 ----- 0.347 0.388 ----- 0.215 RESID 77 (K): 2.110 -0.001 0.535 -0.488 -0.117 -0.154 RESID 78 (R): -0.499 -0.044 0.660 0.058 -1.322 0.147 RESID 79 (I): -0.965 0.236 0.147 -0.173 -0.006 0.038 RESID 80 (H): -4.629 0.505 -0.568 -1.808 0.858 0.041 RESID 81 (V): -3.467 1.006 -0.681 -0.991 2.401 0.525 RESID 82 (N): -3.333 -0.188 0.564 0.597 0.785 0.846 RESID 83 (Y): -0.397 -0.020 2.187 1.077 -0.705 -0.270 RESID 84 (S): 0.402 0.109 2.350 0.902 -1.449 1.416 RESID 85 (K): 5.209 0.127 0.179 0.974 0.187 0.214 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 86 Average Difference: 0.748 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 91 Average Difference: 0.079 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 85 Average Difference: -0.047 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 87 Average Difference: -0.217 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 82 Average Difference: 0.004 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 86 Average Difference: -0.171 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 118.266 -2.666 RESID -1 (S): HA 4.410 4.410 4.537 -0.127 RESID -1 (S): C 172.000 172.000 173.410 -1.410 RESID -1 (S): CA 58.200 58.200 57.623 0.577 RESID -1 (S): CB 63.900 63.900 65.577 -1.677 RESID -1 (S): H 8.670 8.670 8.635 0.035 RESID 0 (H): N 121.200 121.200 118.996 2.204 RESID 0 (H): HA 4.590 4.590 4.299 0.291 RESID 0 (H): C 174.800 174.800 174.213 0.587 RESID 0 (H): CA 56.100 56.100 56.437 -0.337 RESID 0 (H): CB 29.900 29.900 29.764 0.136 RESID 0 (H): H 8.730 8.730 8.580 0.150 RESID 1 (M): N 121.800 121.800 125.258 -3.458 RESID 1 (M): HA 4.370 4.370 4.267 0.103 RESID 1 (M): C 176.300 176.300 175.622 0.678 RESID 1 (M): CA 55.700 55.700 54.403 1.297 RESID 1 (M): CB 32.800 32.800 31.375 1.425 RESID 1 (M): H 8.450 8.450 8.406 0.044 RESID 2 (S): N 116.700 116.700 121.813 -5.113 RESID 2 (S): HA 4.370 4.370 4.246 0.124 RESID 2 (S): C 174.200 174.200 173.524 0.676 RESID 2 (S): CA 58.400 58.400 58.221 0.179 RESID 2 (S): CB 63.800 63.800 63.685 0.115 RESID 2 (S): H 8.410 8.410 8.095 0.315 RESID 3 (D): N 122.100 122.100 125.448 -3.348 RESID 3 (D): HA 4.550 4.550 4.845 -0.295 RESID 3 (D): C 176.100 176.100 174.636 1.464 RESID 3 (D): CA 54.500 54.500 53.690 0.810 RESID 3 (D): CB 41.200 41.200 42.162 -0.962 RESID 3 (D): H 8.340 8.340 8.303 0.037 RESID 4 (N): N 119.100 119.100 121.196 -2.096 RESID 4 (N): HA 4.580 4.580 4.795 -0.215 RESID 4 (N): C 174.900 174.900 174.752 0.148 RESID 4 (N): CA 53.700 53.700 52.533 1.167 RESID 4 (N): CB 38.900 38.900 40.157 -1.258 RESID 4 (N): H 8.420 8.420 8.048 0.372 RESID 5 (N): N 118.400 118.400 118.135 0.265 RESID 5 (N): HA 4.540 4.540 4.646 -0.106 RESID 5 (N): C 173.900 173.900 174.669 -0.769 RESID 5 (N): CA 53.200 53.200 52.673 0.527 RESID 5 (N): CB 38.700 38.700 38.441 0.259 RESID 5 (N): H 8.340 8.340 8.530 -0.190 RESID 6 (A): N 122.100 122.100 123.410 -1.310 RESID 6 (A): HA 2.740 2.740 4.086 -1.346 RESID 6 (A): C 177.000 177.000 177.241 -0.241 RESID 6 (A): CA 52.300 52.300 52.783 -0.483 RESID 6 (A): CB 20.000 20.000 18.579 1.421 RESID 6 (A): H 7.590 7.590 7.599 -0.009 RESID 7 (T): N 112.700 112.700 118.913 -6.213 RESID 7 (T): HA 4.390 4.390 4.334 0.056 RESID 7 (T): C 171.700 171.700 175.094 -3.394 RESID 7 (T): CA 59.800 59.800 61.170 -1.370 RESID 7 (T): CB 70.600 70.600 69.794 0.806 RESID 7 (T): H 6.840 6.840 7.817 -0.977 RESID 8 (D): N 114.600 114.600 123.148 -8.548 RESID 8 (D): HA 4.490 4.490 4.241 0.249 RESID 8 (D): C 174.300 174.300 174.527 -0.227 RESID 8 (D): CA 53.500 53.500 55.561 -2.061 RESID 8 (D): CB 39.800 39.800 39.763 0.037 RESID 8 (D): H 8.170 8.170 8.817 -0.647 RESID 9 (I): N 117.800 117.800 118.420 -0.620 RESID 9 (I): HA 4.810 4.810 5.115 -0.305 RESID 9 (I): C 174.700 174.700 174.306 0.394 RESID 9 (I): CA 60.600 60.600 60.166 0.434 RESID 9 (I): CB 40.300 40.300 40.307 -0.007 RESID 9 (I): H 7.890 7.890 7.420 0.470 RESID 10 (L): N 125.300 125.300 126.434 -1.134 RESID 10 (L): HA 4.960 4.960 4.912 0.048 RESID 10 (L): C 176.100 176.100 174.853 1.247 RESID 10 (L): CA 52.900 52.900 53.927 -1.027 RESID 10 (L): CB 43.100 43.100 45.858 -2.758 RESID 10 (L): H 9.370 9.370 8.366 1.004 RESID 11 (F): N 124.300 124.300 127.284 -2.984 RESID 11 (F): HA 4.670 4.670 4.961 -0.291 RESID 11 (F): C 173.400 173.400 173.830 -0.430 RESID 11 (F): CA 57.000 57.000 56.807 0.193 RESID 11 (F): CB 40.700 40.700 41.033 -0.333 RESID 11 (F): H 9.310 9.310 8.398 0.912 RESID 12 (V): N 128.300 128.300 125.930 2.370 RESID 12 (V): HA 4.420 4.420 4.309 0.111 RESID 12 (V): C 173.900 173.900 174.604 -0.704 RESID 12 (V): CA 60.200 60.200 60.467 -0.267 RESID 12 (V): CB 33.100 33.100 35.019 -1.919 RESID 12 (V): H 8.380 8.380 7.802 0.578 RESID 13 (G): N 111.800 111.800 110.387 1.413 RESID 13 (G): C 173.800 173.800 173.986 -0.186 RESID 13 (G): CA 43.400 43.400 43.746 -0.346 RESID 13 (G): H 9.150 9.150 8.421 0.729 RESID 14 (G): N 107.600 107.600 108.107 -0.507 RESID 14 (G): C 175.400 175.400 174.131 1.269 RESID 14 (G): CA 45.800 45.800 44.669 1.131 RESID 14 (G): H 8.260 8.260 8.380 -0.120 RESID 15 (I): N 111.100 111.100 122.475 -11.375 RESID 15 (I): HA 4.040 4.040 4.358 -0.318 RESID 15 (I): C 175.500 175.500 175.521 -0.021 RESID 15 (I): CA 60.500 60.500 59.168 1.332 RESID 15 (I): CB 38.500 38.500 39.247 -0.747 RESID 15 (I): H 6.930 6.930 7.749 -0.819 RESID 16 (D): N 122.800 122.800 121.171 1.629 RESID 16 (D): HA 4.580 4.580 4.541 0.039 RESID 16 (D): C 177.200 177.200 176.620 0.580 RESID 16 (D): CA 53.700 53.700 53.900 -0.200 RESID 16 (D): CB 42.500 42.500 42.441 0.059 RESID 16 (D): H 8.320 8.320 8.481 -0.161 RESID 17 (E): N 119.600 119.600 116.895 2.705 RESID 17 (E): HA 4.140 4.140 4.319 -0.179 RESID 17 (E): C 176.800 176.800 176.255 0.545 RESID 17 (E): CA 58.600 58.600 57.222 1.378 RESID 17 (E): CB 29.800 29.800 28.954 0.846 RESID 17 (E): H 8.830 8.830 8.628 0.202 RESID 18 (T): N 111.300 111.300 114.808 -3.508 RESID 18 (T): HA 4.250 4.250 4.385 -0.135 RESID 18 (T): C 175.200 175.200 173.761 1.439 RESID 18 (T): CA 62.600 62.600 60.988 1.612 RESID 18 (T): CB 69.600 69.600 69.093 0.507 RESID 18 (T): H 8.740 8.740 7.932 0.808 RESID 19 (I): N 123.300 123.300 118.128 5.172 RESID 19 (I): HA 3.880 3.880 4.404 -0.524 RESID 19 (I): C 174.300 174.300 174.240 0.060 RESID 19 (I): CA 59.900 59.900 58.114 1.786 RESID 19 (I): CB 35.600 35.600 39.011 -3.411 RESID 19 (I): H 7.220 7.220 7.573 -0.353 RESID 20 (D): N 125.600 125.600 123.729 1.871 RESID 20 (D): HA 4.640 4.640 4.897 -0.257 RESID 20 (D): C 175.300 175.300 176.399 -1.099 RESID 20 (D): CA 51.500 51.500 53.347 -1.847 RESID 20 (D): CB 43.000 43.000 43.927 -0.927 RESID 20 (D): H 7.790 7.790 7.968 -0.178 RESID 21 (E): N 118.400 118.400 122.165 -3.765 RESID 21 (E): HA 3.630 3.630 3.920 -0.290 RESID 21 (E): C 177.900 177.900 178.327 -0.427 RESID 21 (E): CA 60.900 60.900 60.523 0.377 RESID 21 (E): CB 29.200 29.200 29.861 -0.661 RESID 21 (E): H 9.220 9.220 9.004 0.216 RESID 22 (K): N 119.700 119.700 117.142 2.558 RESID 22 (K): HA 4.060 4.060 4.161 -0.101 RESID 22 (K): C 178.500 178.500 179.086 -0.586 RESID 22 (K): CA 59.300 59.300 58.623 0.677 RESID 22 (K): CB 31.800 31.800 31.686 0.115 RESID 22 (K): H 8.040 8.040 8.535 -0.495 RESID 23 (S): N 114.900 114.900 116.187 -1.287 RESID 23 (S): HA 4.300 4.300 4.246 0.054 RESID 23 (S): C 177.600 177.600 176.446 1.154 RESID 23 (S): CA 61.800 61.800 61.429 0.371 RESID 23 (S): CB 62.900 62.900 62.883 0.017 RESID 23 (S): H 8.240 8.240 7.660 0.580 RESID 24 (L): N 118.800 118.800 121.578 -2.778 RESID 24 (L): HA 4.180 4.180 4.144 0.036 RESID 24 (L): C 178.700 178.700 178.761 -0.061 RESID 24 (L): CA 57.300 57.300 56.998 0.302 RESID 24 (L): CB 42.100 42.100 41.531 0.569 RESID 24 (L): H 7.750 7.750 7.464 0.286 RESID 25 (Y): N 123.200 123.200 121.509 1.691 RESID 25 (Y): HA 3.630 3.630 4.049 -0.419 RESID 25 (Y): C 178.600 178.600 177.115 1.485 RESID 25 (Y): CA 63.200 63.200 61.079 2.121 RESID 25 (Y): CB 38.200 38.200 38.352 -0.152 RESID 25 (Y): H 8.970 8.970 7.559 1.411 RESID 26 (D): N 119.800 119.800 118.161 1.639 RESID 26 (D): HA 4.270 4.270 4.550 -0.280 RESID 26 (D): C 177.900 177.900 178.118 -0.218 RESID 26 (D): CA 57.700 57.700 57.636 0.064 RESID 26 (D): CB 40.000 40.000 40.901 -0.901 RESID 26 (D): H 8.510 8.510 7.862 0.648 RESID 27 (I): N 114.700 114.700 119.229 -4.529 RESID 27 (I): HA 3.960 3.960 3.900 0.060 RESID 27 (I): C 177.700 177.700 177.891 -0.191 RESID 27 (I): CA 63.300 63.300 64.656 -1.357 RESID 27 (I): CB 39.000 39.000 38.264 0.736 RESID 27 (I): H 7.320 7.320 7.506 -0.186 RESID 28 (F): N 116.900 116.900 117.726 -0.826 RESID 28 (F): HA 4.370 4.370 4.563 -0.193 RESID 28 (F): C 179.900 179.900 177.064 2.836 RESID 28 (F): CA 62.300 62.300 59.169 3.131 RESID 28 (F): CB 37.300 37.300 38.309 -1.009 RESID 28 (F): H 8.650 8.650 8.128 0.522 RESID 29 (S): N 120.100 120.100 112.181 7.919 RESID 29 (S): HA 4.410 4.410 4.676 -0.266 RESID 29 (S): C 175.600 175.600 175.358 0.242 RESID 29 (S): CA 61.300 61.300 59.174 2.126 RESID 29 (S): CB 62.200 62.200 63.129 -0.929 RESID 29 (S): H 8.880 8.880 7.805 1.075 RESID 30 (S): N 116.200 116.200 116.882 -0.682 RESID 30 (S): HA 3.940 3.940 4.217 -0.277 RESID 30 (S): C 174.900 174.900 175.154 -0.254 RESID 30 (S): CA 60.400 60.400 60.610 -0.210 RESID 30 (S): CB 62.400 62.400 63.244 -0.844 RESID 30 (S): H 7.270 7.270 7.987 -0.717 RESID 31 (F): N 115.600 115.600 121.583 -5.983 RESID 31 (F): HA 4.280 4.280 4.592 -0.312 RESID 31 (F): C 174.100 174.100 176.256 -2.156 RESID 31 (F): CA 58.900 58.900 59.328 -0.428 RESID 31 (F): CB 39.300 39.300 40.406 -1.106 RESID 31 (F): H 6.980 6.980 7.693 -0.713 RESID 32 (G): N 104.900 104.900 106.755 -1.855 RESID 32 (G): C 171.600 171.600 172.393 -0.793 RESID 32 (G): CA 44.300 44.300 44.264 0.036 RESID 32 (G): H 7.300 7.300 7.612 -0.312 RESID 33 (D): N 116.100 116.100 124.441 -8.341 RESID 33 (D): HA 4.510 4.510 4.366 0.144 RESID 33 (D): C 176.800 176.800 174.516 2.284 RESID 33 (D): CA 55.400 55.400 55.470 -0.070 RESID 33 (D): CB 40.600 40.600 42.650 -2.050 RESID 33 (D): H 8.120 8.120 8.419 -0.299 RESID 34 (I): N 126.400 126.400 119.507 6.893 RESID 34 (I): HA 3.850 3.850 4.083 -0.233 RESID 34 (I): C 176.200 176.200 176.586 -0.386 RESID 34 (I): CA 60.200 60.200 58.585 1.615 RESID 34 (I): CB 39.900 39.900 39.307 0.593 RESID 34 (I): H 8.670 8.670 7.935 0.735 RESID 35 (R): N 128.900 128.900 127.324 1.576 RESID 35 (R): HA 4.160 4.160 4.228 -0.068 RESID 35 (R): C 175.600 175.600 175.841 -0.241 RESID 35 (R): CA 57.500 57.500 57.700 -0.200 RESID 35 (R): CB 31.700 31.700 31.245 0.455 RESID 35 (R): H 9.320 9.320 8.479 0.841 RESID 36 (N): N 114.300 114.300 114.590 -0.290 RESID 36 (N): HA 4.710 4.710 4.783 -0.073 RESID 36 (N): C 172.000 172.000 172.894 -0.894 RESID 36 (N): CA 53.500 53.500 53.271 0.229 RESID 36 (N): CB 42.600 42.600 40.495 2.104 RESID 36 (N): H 7.620 7.620 8.117 -0.497 RESID 37 (I): N 122.700 122.700 123.116 -0.416 RESID 37 (I): HA 4.770 4.770 4.443 0.327 RESID 37 (I): C 173.300 173.300 174.567 -1.267 RESID 37 (I): CA 60.600 60.600 61.095 -0.495 RESID 37 (I): CB 41.200 41.200 40.257 0.943 RESID 37 (I): H 8.030 8.030 8.508 -0.478 RESID 38 (E): N 126.700 126.700 128.648 -1.948 RESID 38 (E): HA 4.660 4.660 4.659 0.001 RESID 38 (E): C 174.800 174.800 174.432 0.368 RESID 38 (E): CA 54.400 54.400 55.459 -1.059 RESID 38 (E): CB 33.400 33.400 30.895 2.505 RESID 38 (E): H 8.870 8.870 8.613 0.257 RESID 39 (V): N 126.400 126.400 127.462 -1.062 RESID 39 (V): CA 58.700 58.700 59.099 -0.399 RESID 39 (V): CB 32.600 32.600 32.984 -0.384 RESID 39 (V): H 8.970 8.970 8.461 0.509 RESID 40 (P): HA 4.230 4.230 4.395 -0.165 RESID 40 (P): C 176.300 176.300 175.339 0.961 RESID 40 (P): CA 63.300 63.300 63.109 0.191 RESID 40 (P): CB 32.500 32.500 32.123 0.377 RESID 41 (L): N 120.700 120.700 122.846 -2.146 RESID 41 (L): HA 4.520 4.520 4.568 -0.048 RESID 41 (L): C 177.900 177.900 175.892 2.008 RESID 41 (L): CA 53.100 53.100 53.808 -0.708 RESID 41 (L): CB 44.300 44.300 45.543 -1.243 RESID 41 (L): H 8.520 8.520 8.171 0.349 RESID 42 (N): N 121.400 121.400 121.039 0.361 RESID 42 (N): HA 4.560 4.560 4.958 -0.398 RESID 42 (N): C 176.700 176.700 175.985 0.715 RESID 42 (N): CA 52.900 52.900 52.271 0.629 RESID 42 (N): CB 39.000 39.000 40.322 -1.322 RESID 42 (N): H 8.740 8.740 8.497 0.243 RESID 43 (M): N 125.500 125.500 124.192 1.308 RESID 43 (M): HA 4.210 4.210 4.412 -0.202 RESID 43 (M): C 177.200 177.200 176.761 0.439 RESID 43 (M): CA 57.100 57.100 57.343 -0.243 RESID 43 (M): CB 31.600 31.600 32.573 -0.973 RESID 43 (M): H 9.080 9.080 8.929 0.151 RESID 44 (T): N 114.400 114.400 114.300 0.100 RESID 44 (T): HA 4.160 4.160 4.307 -0.147 RESID 44 (T): C 175.900 175.900 175.809 0.091 RESID 44 (T): CA 65.200 65.200 64.883 0.317 RESID 44 (T): CB 68.700 68.700 69.262 -0.562 RESID 44 (T): H 8.590 8.590 7.973 0.617 RESID 45 (T): N 110.300 110.300 113.626 -3.326 RESID 45 (T): HA 4.160 4.160 4.424 -0.264 RESID 45 (T): C 175.500 175.500 173.891 1.609 RESID 45 (T): CA 62.000 62.000 61.556 0.444 RESID 45 (T): CB 70.000 70.000 69.353 0.647 RESID 45 (T): H 7.610 7.610 7.676 -0.066 RESID 46 (K): N 115.700 115.700 121.083 -5.383 RESID 46 (K): HA 3.720 3.720 3.875 -0.155 RESID 46 (K): C 174.600 174.600 174.804 -0.204 RESID 46 (K): CA 57.600 57.600 57.467 0.133 RESID 46 (K): CB 28.900 28.900 31.015 -2.115 RESID 46 (K): H 8.460 8.460 7.981 0.479 RESID 47 (K): N 117.100 117.100 116.618 0.482 RESID 47 (K): HA 4.680 4.680 4.128 0.552 RESID 47 (K): C 176.300 176.300 177.051 -0.751 RESID 47 (K): CA 54.000 54.000 56.782 -2.782 RESID 47 (K): CB 35.100 35.100 32.363 2.737 RESID 47 (K): H 7.610 7.610 8.060 -0.450 RESID 48 (N): N 117.700 117.700 120.649 -2.949 RESID 48 (N): HA 4.700 4.700 4.637 0.063 RESID 48 (N): C 174.000 174.000 175.390 -1.390 RESID 48 (N): CA 53.600 53.600 52.228 1.372 RESID 48 (N): CB 37.700 37.700 39.191 -1.490 RESID 48 (N): H 8.740 8.740 8.720 0.020 RESID 49 (R): N 116.800 116.800 116.760 0.040 RESID 49 (R): HA 4.350 4.350 4.036 0.314 RESID 49 (R): C 177.500 177.500 176.417 1.083 RESID 49 (R): CA 55.600 55.600 56.453 -0.853 RESID 49 (R): CB 31.600 31.600 27.024 4.576 RESID 49 (R): H 8.530 8.530 8.532 -0.002 RESID 50 (G): N 108.300 108.300 105.273 3.027 RESID 50 (G): C 173.500 173.500 173.169 0.331 RESID 50 (G): CA 45.800 45.800 45.503 0.297 RESID 50 (G): H 8.900 8.900 8.777 0.123 RESID 51 (F): N 113.900 113.900 117.134 -3.234 RESID 51 (F): HA 5.470 5.470 4.794 0.676 RESID 51 (F): C 172.000 172.000 172.307 -0.307 RESID 51 (F): CA 55.000 55.000 55.779 -0.779 RESID 51 (F): CB 42.700 42.700 41.331 1.369 RESID 51 (F): H 6.910 6.910 7.182 -0.272 RESID 52 (A): N 120.500 120.500 125.566 -5.066 RESID 52 (A): HA 4.630 4.630 4.153 0.477 RESID 52 (A): C 173.900 173.900 174.260 -0.360 RESID 52 (A): CA 50.200 50.200 51.383 -1.183 RESID 52 (A): CB 25.100 25.100 22.150 2.950 RESID 52 (A): H 8.810 8.810 7.677 1.133 RESID 53 (F): N 115.000 115.000 119.216 -4.216 RESID 53 (F): HA 5.660 5.660 4.901 0.759 RESID 53 (F): C 175.600 175.600 175.141 0.459 RESID 53 (F): CA 56.200 56.200 56.332 -0.132 RESID 53 (F): CB 42.400 42.400 41.294 1.106 RESID 53 (F): H 8.730 8.730 7.967 0.763 RESID 54 (V): N 122.300 122.300 121.766 0.534 RESID 54 (V): HA 4.100 4.100 4.267 -0.167 RESID 54 (V): C 173.000 173.000 174.265 -1.265 RESID 54 (V): CA 61.700 61.700 61.931 -0.231 RESID 54 (V): CB 34.400 34.400 34.988 -0.588 RESID 54 (V): H 9.060 9.060 8.621 0.439 RESID 55 (E): N 127.300 127.300 127.473 -0.173 RESID 55 (E): HA 5.160 5.160 4.846 0.314 RESID 55 (E): C 175.900 175.900 175.589 0.311 RESID 55 (E): CA 54.000 54.000 54.329 -0.329 RESID 55 (E): CB 31.700 31.700 31.404 0.296 RESID 55 (E): H 8.860 8.860 8.257 0.603 RESID 56 (Y): N 127.500 127.500 123.779 3.721 RESID 56 (Y): HA 4.520 4.520 4.465 0.055 RESID 56 (Y): C 175.000 175.000 175.938 -0.938 RESID 56 (Y): CA 59.700 59.700 59.345 0.355 RESID 56 (Y): CB 40.200 40.200 39.989 0.211 RESID 56 (Y): H 9.470 9.470 8.839 0.631 RESID 57 (V): N 119.200 119.200 118.610 0.590 RESID 57 (V): HA 3.570 3.570 4.058 -0.487 RESID 57 (V): C 177.000 177.000 175.584 1.416 RESID 57 (V): CA 66.300 66.300 64.478 1.822 RESID 57 (V): CB 32.000 32.000 32.527 -0.527 RESID 57 (V): H 7.800 7.800 8.131 -0.331 RESID 58 (E): N 118.500 118.500 118.597 -0.097 RESID 58 (E): HA 4.780 4.780 4.563 0.217 RESID 58 (E): C 177.500 177.500 176.718 0.782 RESID 58 (E): CA 53.800 53.800 55.242 -1.442 RESID 58 (E): CB 30.500 30.500 30.567 -0.067 RESID 58 (E): H 9.530 9.530 8.101 1.429 RESID 59 (V): N 125.200 125.200 124.095 1.105 RESID 59 (V): HA 3.530 3.530 3.828 -0.298 RESID 59 (V): C 177.600 177.600 176.937 0.663 RESID 59 (V): CA 66.100 66.100 65.233 0.867 RESID 59 (V): CB 31.700 31.700 32.289 -0.589 RESID 59 (V): H 8.650 8.650 8.704 -0.054 RESID 60 (D): N 118.500 118.500 119.575 -1.075 RESID 60 (D): HA 4.220 4.220 4.479 -0.259 RESID 60 (D): C 178.300 178.300 177.696 0.604 RESID 60 (D): CA 57.600 57.600 57.650 -0.050 RESID 60 (D): CB 40.500 40.500 40.486 0.014 RESID 60 (D): H 8.970 8.970 8.536 0.434 RESID 61 (D): N 119.900 119.900 120.192 -0.292 RESID 61 (D): HA 4.360 4.360 4.269 0.091 RESID 61 (D): C 176.800 176.800 178.449 -1.649 RESID 61 (D): CA 56.900 56.900 57.580 -0.680 RESID 61 (D): CB 39.800 39.800 40.357 -0.557 RESID 61 (D): H 6.920 6.920 8.483 -1.563 RESID 62 (A): N 122.700 122.700 122.080 0.620 RESID 62 (A): HA 3.380 3.380 3.231 0.149 RESID 62 (A): C 171.600 171.600 179.242 -7.642 RESID 62 (A): CA 55.100 55.100 54.836 0.264 RESID 62 (A): CB 18.200 18.200 18.234 -0.034 RESID 62 (A): H 6.910 6.910 7.808 -0.898 RESID 63 (K): N 116.200 116.200 118.210 -2.010 RESID 63 (K): HA 4.190 4.190 3.876 0.314 RESID 63 (K): C 179.200 179.200 178.780 0.420 RESID 63 (K): CA 59.300 59.300 59.769 -0.469 RESID 63 (K): CB 32.600 32.600 32.276 0.324 RESID 63 (K): H 8.020 8.020 7.494 0.526 RESID 64 (H): N 117.400 117.400 117.805 -0.405 RESID 64 (H): HA 4.310 4.310 4.288 0.022 RESID 64 (H): CA 58.000 58.000 58.897 -0.897 RESID 64 (H): CB 29.100 29.100 30.096 -0.996 RESID 64 (H): H 7.460 7.460 7.650 -0.190 RESID 65 (A): N 123.700 123.700 122.217 1.483 RESID 65 (A): HA 2.170 2.170 3.899 -1.729 RESID 65 (A): C 178.700 178.700 179.180 -0.480 RESID 65 (A): CA 54.800 54.800 54.911 -0.112 RESID 65 (A): CB 19.400 19.400 18.604 0.796 RESID 65 (A): H 8.190 8.190 7.927 0.263 RESID 66 (L): N 119.800 119.800 118.745 1.055 RESID 66 (L): HA 3.430 3.430 4.123 -0.693 RESID 66 (L): C 178.700 178.700 178.848 -0.148 RESID 66 (L): CA 59.700 59.700 57.583 2.117 RESID 66 (L): CB 41.100 41.100 41.637 -0.537 RESID 66 (L): H 8.340 8.340 7.452 0.888 RESID 67 (Y): N 116.200 116.200 119.681 -3.481 RESID 67 (Y): HA 4.010 4.010 4.072 -0.062 RESID 67 (Y): C 177.700 177.700 177.482 0.218 RESID 67 (Y): CA 60.500 60.500 62.038 -1.538 RESID 67 (Y): CB 38.100 38.100 38.311 -0.211 RESID 67 (Y): H 7.760 7.760 7.768 -0.008 RESID 68 (N): N 113.900 113.900 115.058 -1.158 RESID 68 (N): HA 4.430 4.430 4.668 -0.238 RESID 68 (N): C 176.400 176.400 175.831 0.569 RESID 68 (N): CA 55.600 55.600 54.406 1.194 RESID 68 (N): CB 41.400 41.400 38.490 2.910 RESID 68 (N): H 7.480 7.480 7.947 -0.467 RESID 69 (M): N 114.900 114.900 115.978 -1.078 RESID 69 (M): HA 4.760 4.760 4.658 0.102 RESID 69 (M): C 177.000 177.000 176.552 0.448 RESID 69 (M): CA 53.500 53.500 54.060 -0.560 RESID 69 (M): CB 31.100 31.100 32.584 -1.484 RESID 69 (M): H 8.310 8.310 7.635 0.675 RESID 70 (N): N 117.700 117.700 118.787 -1.087 RESID 70 (N): HA 4.370 4.370 4.716 -0.346 RESID 70 (N): C 176.400 176.400 175.665 0.735 RESID 70 (N): CA 56.100 56.100 54.941 1.159 RESID 70 (N): CB 38.700 38.700 38.527 0.173 RESID 70 (N): H 7.660 7.660 7.908 -0.248 RESID 71 (N): N 121.500 121.500 116.214 5.286 RESID 71 (N): HA 4.510 4.510 4.695 -0.185 RESID 71 (N): C 173.300 173.300 174.317 -1.017 RESID 71 (N): CA 55.800 55.800 52.672 3.128 RESID 71 (N): CB 38.200 38.200 38.106 0.094 RESID 71 (N): H 8.600 8.600 8.245 0.355 RESID 72 (F): N 122.300 122.300 121.857 0.443 RESID 72 (F): HA 4.190 4.190 4.586 -0.396 RESID 72 (F): C 174.100 174.100 173.788 0.312 RESID 72 (F): CA 58.700 58.700 56.983 1.717 RESID 72 (F): CB 41.300 41.300 41.219 0.081 RESID 72 (F): H 7.870 7.870 7.516 0.354 RESID 73 (E): N 126.100 126.100 128.093 -1.993 RESID 73 (E): HA 4.230 4.230 4.329 -0.099 RESID 73 (E): C 173.000 173.000 174.495 -1.495 RESID 73 (E): CA 55.600 55.600 54.972 0.628 RESID 73 (E): CB 30.300 30.300 31.204 -0.904 RESID 73 (E): H 7.690 7.690 8.247 -0.557 RESID 74 (L): N 128.900 128.900 127.813 1.087 RESID 74 (L): HA 4.520 4.520 4.274 0.246 RESID 74 (L): C 175.500 175.500 175.593 -0.093 RESID 74 (L): CA 53.300 53.300 54.338 -1.038 RESID 74 (L): CB 44.600 44.600 42.591 2.009 RESID 74 (L): H 8.620 8.620 8.026 0.594 RESID 75 (N): N 126.800 126.800 122.209 4.591 RESID 75 (N): HA 4.210 4.210 4.473 -0.263 RESID 75 (N): C 175.600 175.600 175.487 0.113 RESID 75 (N): CA 53.900 53.900 53.885 0.016 RESID 75 (N): CB 36.900 36.900 37.317 -0.417 RESID 75 (N): H 9.520 9.520 8.869 0.651 RESID 76 (G): N 102.300 102.300 103.456 -1.156 RESID 76 (G): C 173.600 173.600 173.815 -0.215 RESID 76 (G): CA 45.300 45.300 45.343 -0.043 RESID 76 (G): H 8.500 8.500 8.295 0.205 RESID 77 (K): N 120.800 120.800 119.667 1.133 RESID 77 (K): HA 4.570 4.570 4.441 0.129 RESID 77 (K): C 175.100 175.100 175.387 -0.287 RESID 77 (K): CA 54.200 54.200 54.519 -0.319 RESID 77 (K): CB 34.500 34.500 33.993 0.507 RESID 77 (K): H 7.580 7.580 7.714 -0.134 RESID 78 (R): N 123.300 123.300 125.941 -2.641 RESID 78 (R): HA 4.480 4.480 4.166 0.314 RESID 78 (R): C 176.600 176.600 175.354 1.246 RESID 78 (R): CA 55.300 55.300 55.683 -0.383 RESID 78 (R): CB 30.300 30.300 30.046 0.254 RESID 78 (R): H 8.580 8.580 8.592 -0.012 RESID 79 (I): N 120.100 120.100 122.576 -2.476 RESID 79 (I): HA 4.700 4.700 4.337 0.363 RESID 79 (I): C 175.200 175.200 174.498 0.702 RESID 79 (I): CA 60.000 60.000 58.998 1.002 RESID 79 (I): CB 39.400 39.400 39.711 -0.311 RESID 79 (I): H 8.450 8.450 8.153 0.297 RESID 80 (H): N 119.900 119.900 126.451 -6.551 RESID 80 (H): HA 5.190 5.190 4.599 0.591 RESID 80 (H): C 173.600 173.600 174.860 -1.260 RESID 80 (H): CA 53.800 53.800 55.599 -1.799 RESID 80 (H): CB 31.300 31.300 30.051 1.249 RESID 80 (H): H 8.580 8.580 8.389 0.191 RESID 81 (V): N 123.800 123.800 125.998 -2.198 RESID 81 (V): HA 5.280 5.280 4.644 0.636 RESID 81 (V): C 173.600 173.600 174.745 -1.145 RESID 81 (V): CA 60.200 60.200 61.677 -1.477 RESID 81 (V): CB 35.000 35.000 32.931 2.069 RESID 81 (V): H 8.650 8.650 8.667 -0.017 RESID 82 (N): N 121.100 121.100 123.872 -2.772 RESID 82 (N): HA 4.750 4.750 5.320 -0.570 RESID 82 (N): C 174.000 174.000 173.436 0.564 RESID 82 (N): CA 51.900 51.900 52.216 -0.316 RESID 82 (N): CB 42.900 42.900 42.284 0.616 RESID 82 (N): H 8.890 8.890 8.315 0.575 RESID 83 (Y): N 120.400 120.400 120.501 -0.101 RESID 83 (Y): HA 4.800 4.800 4.776 0.024 RESID 83 (Y): C 177.100 177.100 174.852 2.248 RESID 83 (Y): CA 59.400 59.400 58.329 1.071 RESID 83 (Y): CB 38.700 38.700 39.473 -0.773 RESID 83 (Y): H 8.480 8.480 8.630 -0.150 RESID 84 (S): N 118.000 118.000 116.425 1.575 RESID 84 (S): HA 4.520 4.520 4.457 0.063 RESID 84 (S): C 174.100 174.100 172.814 1.286 RESID 84 (S): CA 57.700 57.700 56.902 0.798 RESID 84 (S): CB 64.300 64.300 64.004 0.296 RESID 84 (S): H 9.040 9.040 7.961 1.079 RESID 85 (K): N 125.300 125.300 121.576 3.724 RESID 85 (K): HA 4.440 4.440 4.403 0.037 RESID 85 (K): C 175.600 175.600 175.070 0.530 RESID 85 (K): CA 56.300 56.300 55.673 0.627 RESID 85 (K): CB 33.700 33.700 32.157 1.543 RESID 85 (K): H 8.410 8.410 8.149 0.261 N HA C CA CB H RESID 0 (H): 2.204 0.291 0.587 -0.337 0.136 0.150 RESID 1 (M): -3.458 0.103 0.678 1.297 1.425 0.044 RESID 2 (S): -5.113 0.124 0.676 0.179 0.115 0.315 RESID 3 (D): -3.348 -0.295 1.464 0.810 -0.962 0.037 RESID 4 (N): -2.096 -0.215 0.148 1.167 -1.258 0.372 RESID 5 (N): 0.265 -0.106 -0.769 0.527 0.259 -0.190 RESID 6 (A): -1.310 -1.346 -0.241 -0.483 1.421 -0.009 RESID 7 (T): -6.213 0.056 -3.394 -1.370 0.806 -0.977 RESID 8 (D): -8.548 0.249 -0.227 -2.061 0.037 -0.647 RESID 9 (I): -0.620 -0.305 0.394 0.434 -0.007 0.470 RESID 10 (L): -1.134 0.048 1.247 -1.027 -2.758 1.004 RESID 11 (F): -2.984 -0.291 -0.430 0.193 -0.333 0.912 RESID 12 (V): 2.370 0.111 -0.704 -0.267 -1.919 0.578 RESID 13 (G): 1.413 ----- -0.186 -0.346 ----- 0.729 RESID 14 (G): -0.507 ----- 1.269 1.131 ----- -0.120 RESID 15 (I): -11.375 -0.318 -0.021 1.332 -0.747 -0.819 RESID 16 (D): 1.629 0.039 0.580 -0.200 0.059 -0.161 RESID 17 (E): 2.705 -0.179 0.545 1.378 0.846 0.202 RESID 18 (T): -3.508 -0.135 1.439 1.612 0.507 0.808 RESID 19 (I): 5.172 -0.524 0.060 1.786 -3.411 -0.353 RESID 20 (D): 1.871 -0.257 -1.099 -1.847 -0.927 -0.178 RESID 21 (E): -3.765 -0.290 -0.427 0.377 -0.661 0.216 RESID 22 (K): 2.558 -0.101 -0.586 0.677 0.115 -0.495 RESID 23 (S): -1.287 0.054 1.154 0.371 0.017 0.580 RESID 24 (L): -2.778 0.036 -0.061 0.302 0.569 0.286 RESID 25 (Y): 1.691 -0.419 1.485 2.121 -0.152 1.411 RESID 26 (D): 1.639 -0.280 -0.218 0.064 -0.901 0.648 RESID 27 (I): -4.529 0.060 -0.191 -1.357 0.736 -0.186 RESID 28 (F): -0.826 -0.193 2.836 3.131 -1.009 0.522 RESID 29 (S): 7.919 -0.266 0.242 2.126 -0.929 1.075 RESID 30 (S): -0.682 -0.277 -0.254 -0.210 -0.844 -0.717 RESID 31 (F): -5.983 -0.312 -2.156 -0.428 -1.106 -0.713 RESID 32 (G): -1.855 ----- -0.793 0.036 ----- -0.312 RESID 33 (D): -8.341 0.144 2.284 -0.070 -2.050 -0.299 RESID 34 (I): 6.893 -0.233 -0.386 1.615 0.593 0.735 RESID 35 (R): 1.576 -0.068 -0.241 -0.200 0.455 0.841 RESID 36 (N): -0.290 -0.073 -0.894 0.229 2.104 -0.497 RESID 37 (I): -0.416 0.327 -1.267 -0.495 0.943 -0.478 RESID 38 (E): -1.948 0.001 0.368 -1.059 2.505 0.257 RESID 39 (V): -1.062 ----- ----- -0.399 -0.384 0.509 RESID 40 (P): ----- -0.165 0.961 0.191 0.377 ----- RESID 41 (L): -2.146 -0.048 2.008 -0.708 -1.243 0.349 RESID 42 (N): 0.361 -0.398 0.715 0.629 -1.322 0.243 RESID 43 (M): 1.308 -0.202 0.439 -0.243 -0.973 0.151 RESID 44 (T): 0.100 -0.147 0.091 0.317 -0.562 0.617 RESID 45 (T): -3.326 -0.264 1.609 0.444 0.647 -0.066 RESID 46 (K): -5.383 -0.155 -0.204 0.133 -2.115 0.479 RESID 47 (K): 0.482 0.552 -0.751 -2.782 2.737 -0.450 RESID 48 (N): -2.949 0.063 -1.390 1.372 -1.490 0.020 RESID 49 (R): 0.040 0.314 1.083 -0.853 4.576 -0.002 RESID 50 (G): 3.027 ----- 0.331 0.297 ----- 0.123 RESID 51 (F): -3.234 0.676 -0.307 -0.779 1.369 -0.272 RESID 52 (A): -5.066 0.477 -0.360 -1.183 2.950 1.133 RESID 53 (F): -4.216 0.759 0.459 -0.132 1.106 0.763 RESID 54 (V): 0.534 -0.167 -1.265 -0.231 -0.588 0.439 RESID 55 (E): -0.173 0.314 0.311 -0.329 0.296 0.603 RESID 56 (Y): 3.721 0.055 -0.938 0.355 0.211 0.631 RESID 57 (V): 0.590 -0.487 1.416 1.822 -0.527 -0.331 RESID 58 (E): -0.097 0.217 0.782 -1.442 -0.067 1.429 RESID 59 (V): 1.105 -0.298 0.663 0.867 -0.589 -0.054 RESID 60 (D): -1.075 -0.259 0.604 -0.050 0.014 0.434 RESID 61 (D): -0.292 0.091 -1.649 -0.680 -0.557 -1.563 RESID 62 (A): 0.620 0.149 -7.642 0.264 -0.034 -0.898 RESID 63 (K): -2.010 0.314 0.420 -0.469 0.324 0.526 RESID 64 (H): -0.405 0.022 ----- -0.897 -0.996 -0.190 RESID 65 (A): 1.483 -1.729 -0.480 -0.112 0.796 0.263 RESID 66 (L): 1.055 -0.693 -0.148 2.117 -0.537 0.888 RESID 67 (Y): -3.481 -0.062 0.218 -1.538 -0.211 -0.008 RESID 68 (N): -1.158 -0.238 0.569 1.194 2.910 -0.467 RESID 69 (M): -1.078 0.102 0.448 -0.560 -1.484 0.675 RESID 70 (N): -1.087 -0.346 0.735 1.159 0.173 -0.248 RESID 71 (N): 5.286 -0.185 -1.017 3.128 0.094 0.355 RESID 72 (F): 0.443 -0.396 0.312 1.717 0.081 0.354 RESID 73 (E): -1.993 -0.099 -1.495 0.628 -0.904 -0.557 RESID 74 (L): 1.087 0.246 -0.093 -1.038 2.009 0.594 RESID 75 (N): 4.591 -0.263 0.113 0.016 -0.417 0.651 RESID 76 (G): -1.156 ----- -0.215 -0.043 ----- 0.205 RESID 77 (K): 1.133 0.129 -0.287 -0.319 0.507 -0.134 RESID 78 (R): -2.641 0.314 1.246 -0.383 0.254 -0.012 RESID 79 (I): -2.476 0.363 0.702 1.002 -0.311 0.297 RESID 80 (H): -6.551 0.591 -1.260 -1.799 1.249 0.191 RESID 81 (V): -2.198 0.636 -1.145 -1.477 2.069 -0.017 RESID 82 (N): -2.772 -0.570 0.564 -0.316 0.616 0.575 RESID 83 (Y): -0.101 0.024 2.248 1.071 -0.773 -0.150 RESID 84 (S): 1.575 0.063 1.286 0.798 0.296 1.079 RESID 85 (K): 3.724 0.037 0.530 0.627 1.543 0.261 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 86 Average Difference: 0.832 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 91 Average Difference: 0.055 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 85 Average Difference: -0.020 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 87 Average Difference: -0.151 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 82 Average Difference: -0.038 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 86 Average Difference: -0.169 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.578 -0.978 RESID -1 (S): HA 4.410 4.410 4.622 -0.212 RESID -1 (S): C 172.000 172.000 173.629 -1.629 RESID -1 (S): CA 58.200 58.200 57.803 0.397 RESID -1 (S): CB 63.900 63.900 64.963 -1.063 RESID -1 (S): H 8.670 8.670 8.382 0.288 RESID 0 (H): N 121.200 121.200 119.756 1.444 RESID 0 (H): HA 4.590 4.590 4.338 0.252 RESID 0 (H): C 174.800 174.800 174.223 0.577 RESID 0 (H): CA 56.100 56.100 56.206 -0.106 RESID 0 (H): CB 29.900 29.900 29.943 -0.043 RESID 0 (H): H 8.730 8.730 8.536 0.194 RESID 1 (M): N 121.800 121.800 124.821 -3.021 RESID 1 (M): HA 4.370 4.370 4.348 0.022 RESID 1 (M): C 176.300 176.300 176.156 0.144 RESID 1 (M): CA 55.700 55.700 55.822 -0.122 RESID 1 (M): CB 32.800 32.800 32.760 0.040 RESID 1 (M): H 8.450 8.450 8.272 0.178 RESID 2 (S): N 116.700 116.700 121.154 -4.454 RESID 2 (S): HA 4.370 4.370 4.644 -0.274 RESID 2 (S): C 174.200 174.200 174.198 0.002 RESID 2 (S): CA 58.400 58.400 58.069 0.331 RESID 2 (S): CB 63.800 63.800 64.828 -1.028 RESID 2 (S): H 8.410 8.410 8.515 -0.105 RESID 3 (D): N 122.100 122.100 124.701 -2.601 RESID 3 (D): HA 4.550 4.550 4.646 -0.096 RESID 3 (D): C 176.100 176.100 174.880 1.220 RESID 3 (D): CA 54.500 54.500 54.230 0.270 RESID 3 (D): CB 41.200 41.200 41.118 0.082 RESID 3 (D): H 8.340 8.340 8.725 -0.385 RESID 4 (N): N 119.100 119.100 115.798 3.302 RESID 4 (N): HA 4.580 4.580 4.632 -0.052 RESID 4 (N): C 174.900 174.900 173.870 1.030 RESID 4 (N): CA 53.700 53.700 52.430 1.270 RESID 4 (N): CB 38.900 38.900 39.763 -0.863 RESID 4 (N): H 8.420 8.420 7.637 0.783 RESID 5 (N): N 118.400 118.400 118.229 0.171 RESID 5 (N): HA 4.540 4.540 4.657 -0.117 RESID 5 (N): C 173.900 173.900 174.359 -0.459 RESID 5 (N): CA 53.200 53.200 52.727 0.473 RESID 5 (N): CB 38.700 38.700 38.764 -0.064 RESID 5 (N): H 8.340 8.340 8.519 -0.179 RESID 6 (A): N 122.100 122.100 118.777 3.323 RESID 6 (A): HA 2.740 2.740 3.662 -0.922 RESID 6 (A): C 177.000 177.000 176.249 0.751 RESID 6 (A): CA 52.300 52.300 52.216 0.084 RESID 6 (A): CB 20.000 20.000 19.044 0.956 RESID 6 (A): H 7.590 7.590 7.427 0.163 RESID 7 (T): N 112.700 112.700 117.482 -4.782 RESID 7 (T): HA 4.390 4.390 4.340 0.050 RESID 7 (T): C 171.700 171.700 175.097 -3.397 RESID 7 (T): CA 59.800 59.800 61.671 -1.871 RESID 7 (T): CB 70.600 70.600 70.116 0.484 RESID 7 (T): H 6.840 6.840 7.943 -1.103 RESID 8 (D): N 114.600 114.600 122.483 -7.883 RESID 8 (D): HA 4.490 4.490 4.312 0.178 RESID 8 (D): C 174.300 174.300 174.428 -0.128 RESID 8 (D): CA 53.500 53.500 55.874 -2.374 RESID 8 (D): CB 39.800 39.800 40.092 -0.292 RESID 8 (D): H 8.170 8.170 8.802 -0.632 RESID 9 (I): N 117.800 117.800 118.587 -0.787 RESID 9 (I): HA 4.810 4.810 5.115 -0.305 RESID 9 (I): C 174.700 174.700 174.329 0.371 RESID 9 (I): CA 60.600 60.600 60.365 0.235 RESID 9 (I): CB 40.300 40.300 40.372 -0.072 RESID 9 (I): H 7.890 7.890 7.509 0.381 RESID 10 (L): N 125.300 125.300 126.643 -1.343 RESID 10 (L): HA 4.960 4.960 4.824 0.136 RESID 10 (L): C 176.100 176.100 175.036 1.064 RESID 10 (L): CA 52.900 52.900 54.225 -1.325 RESID 10 (L): CB 43.100 43.100 45.008 -1.908 RESID 10 (L): H 9.370 9.370 8.395 0.975 RESID 11 (F): N 124.300 124.300 127.511 -3.211 RESID 11 (F): HA 4.670 4.670 4.660 0.010 RESID 11 (F): C 173.400 173.400 173.821 -0.421 RESID 11 (F): CA 57.000 57.000 56.732 0.268 RESID 11 (F): CB 40.700 40.700 39.869 0.831 RESID 11 (F): H 9.310 9.310 8.221 1.089 RESID 12 (V): N 128.300 128.300 128.859 -0.559 RESID 12 (V): HA 4.420 4.420 4.253 0.167 RESID 12 (V): C 173.900 173.900 175.350 -1.450 RESID 12 (V): CA 60.200 60.200 61.487 -1.287 RESID 12 (V): CB 33.100 33.100 31.929 1.171 RESID 12 (V): H 8.380 8.380 7.813 0.567 RESID 13 (G): N 111.800 111.800 113.411 -1.611 RESID 13 (G): C 173.800 173.800 173.451 0.349 RESID 13 (G): CA 43.400 43.400 43.241 0.159 RESID 13 (G): H 9.150 9.150 7.550 1.600 RESID 14 (G): N 107.600 107.600 108.509 -0.909 RESID 14 (G): C 175.400 175.400 173.721 1.679 RESID 14 (G): CA 45.800 45.800 44.837 0.963 RESID 14 (G): H 8.260 8.260 8.350 -0.090 RESID 15 (I): N 111.100 111.100 115.647 -4.547 RESID 15 (I): HA 4.040 4.040 4.407 -0.367 RESID 15 (I): C 175.500 175.500 174.561 0.939 RESID 15 (I): CA 60.500 60.500 59.105 1.395 RESID 15 (I): CB 38.500 38.500 39.320 -0.820 RESID 15 (I): H 6.930 6.930 7.236 -0.306 RESID 16 (D): N 122.800 122.800 124.319 -1.519 RESID 16 (D): HA 4.580 4.580 4.617 -0.037 RESID 16 (D): C 177.200 177.200 177.553 -0.353 RESID 16 (D): CA 53.700 53.700 53.091 0.609 RESID 16 (D): CB 42.500 42.500 43.388 -0.888 RESID 16 (D): H 8.320 8.320 8.367 -0.047 RESID 17 (E): N 119.600 119.600 120.757 -1.157 RESID 17 (E): HA 4.140 4.140 4.043 0.097 RESID 17 (E): C 176.800 176.800 177.362 -0.562 RESID 17 (E): CA 58.600 58.600 58.470 0.130 RESID 17 (E): CB 29.800 29.800 29.353 0.447 RESID 17 (E): H 8.830 8.830 8.741 0.089 RESID 18 (T): N 111.300 111.300 114.436 -3.136 RESID 18 (T): HA 4.250 4.250 4.462 -0.212 RESID 18 (T): C 175.200 175.200 173.677 1.523 RESID 18 (T): CA 62.600 62.600 61.567 1.033 RESID 18 (T): CB 69.600 69.600 68.455 1.145 RESID 18 (T): H 8.740 8.740 7.573 1.167 RESID 19 (I): N 123.300 123.300 118.331 4.969 RESID 19 (I): HA 3.880 3.880 4.657 -0.777 RESID 19 (I): C 174.300 174.300 174.414 -0.114 RESID 19 (I): CA 59.900 59.900 58.018 1.882 RESID 19 (I): CB 35.600 35.600 38.919 -3.319 RESID 19 (I): H 7.220 7.220 7.303 -0.083 RESID 20 (D): N 125.600 125.600 122.119 3.481 RESID 20 (D): HA 4.640 4.640 4.772 -0.132 RESID 20 (D): C 175.300 175.300 176.264 -0.964 RESID 20 (D): CA 51.500 51.500 54.104 -2.604 RESID 20 (D): CB 43.000 43.000 43.170 -0.170 RESID 20 (D): H 7.790 7.790 8.161 -0.371 RESID 21 (E): N 118.400 118.400 121.012 -2.612 RESID 21 (E): HA 3.630 3.630 3.967 -0.337 RESID 21 (E): C 177.900 177.900 178.222 -0.322 RESID 21 (E): CA 60.900 60.900 60.147 0.753 RESID 21 (E): CB 29.200 29.200 29.841 -0.641 RESID 21 (E): H 9.220 9.220 8.995 0.225 RESID 22 (K): N 119.700 119.700 117.875 1.825 RESID 22 (K): HA 4.060 4.060 4.326 -0.266 RESID 22 (K): C 178.500 178.500 178.693 -0.193 RESID 22 (K): CA 59.300 59.300 58.500 0.800 RESID 22 (K): CB 31.800 31.800 31.946 -0.146 RESID 22 (K): H 8.040 8.040 8.116 -0.076 RESID 23 (S): N 114.900 114.900 117.098 -2.198 RESID 23 (S): HA 4.300 4.300 4.255 0.045 RESID 23 (S): C 177.600 177.600 176.324 1.276 RESID 23 (S): CA 61.800 61.800 60.972 0.828 RESID 23 (S): CB 62.900 62.900 62.764 0.136 RESID 23 (S): H 8.240 8.240 8.088 0.152 RESID 24 (L): N 118.800 118.800 120.984 -2.184 RESID 24 (L): HA 4.180 4.180 4.224 -0.044 RESID 24 (L): C 178.700 178.700 178.888 -0.188 RESID 24 (L): CA 57.300 57.300 56.865 0.435 RESID 24 (L): CB 42.100 42.100 41.753 0.347 RESID 24 (L): H 7.750 7.750 7.825 -0.075 RESID 25 (Y): N 123.200 123.200 121.022 2.178 RESID 25 (Y): HA 3.630 3.630 4.119 -0.489 RESID 25 (Y): C 178.600 178.600 177.268 1.332 RESID 25 (Y): CA 63.200 63.200 60.931 2.269 RESID 25 (Y): CB 38.200 38.200 38.583 -0.383 RESID 25 (Y): H 8.970 8.970 7.554 1.416 RESID 26 (D): N 119.800 119.800 119.266 0.534 RESID 26 (D): HA 4.270 4.270 4.513 -0.243 RESID 26 (D): C 177.900 177.900 179.057 -1.157 RESID 26 (D): CA 57.700 57.700 57.683 0.017 RESID 26 (D): CB 40.000 40.000 41.038 -1.038 RESID 26 (D): H 8.510 8.510 7.794 0.716 RESID 27 (I): N 114.700 114.700 120.360 -5.660 RESID 27 (I): HA 3.960 3.960 3.833 0.127 RESID 27 (I): C 177.700 177.700 177.693 0.007 RESID 27 (I): CA 63.300 63.300 64.970 -1.670 RESID 27 (I): CB 39.000 39.000 38.274 0.726 RESID 27 (I): H 7.320 7.320 7.623 -0.303 RESID 28 (F): N 116.900 116.900 115.920 0.980 RESID 28 (F): HA 4.370 4.370 4.466 -0.096 RESID 28 (F): C 179.900 179.900 176.335 3.565 RESID 28 (F): CA 62.300 62.300 59.419 2.881 RESID 28 (F): CB 37.300 37.300 38.799 -1.499 RESID 28 (F): H 8.650 8.650 8.188 0.462 RESID 29 (S): N 120.100 120.100 111.886 8.214 RESID 29 (S): HA 4.410 4.410 4.751 -0.341 RESID 29 (S): C 175.600 175.600 175.490 0.110 RESID 29 (S): CA 61.300 61.300 59.084 2.216 RESID 29 (S): CB 62.200 62.200 63.652 -1.452 RESID 29 (S): H 8.880 8.880 7.510 1.370 RESID 30 (S): N 116.200 116.200 117.607 -1.407 RESID 30 (S): HA 3.940 3.940 4.311 -0.371 RESID 30 (S): C 174.900 174.900 175.459 -0.559 RESID 30 (S): CA 60.400 60.400 60.859 -0.459 RESID 30 (S): CB 62.400 62.400 63.254 -0.854 RESID 30 (S): H 7.270 7.270 7.894 -0.624 RESID 31 (F): N 115.600 115.600 121.534 -5.934 RESID 31 (F): HA 4.280 4.280 4.615 -0.335 RESID 31 (F): C 174.100 174.100 176.188 -2.088 RESID 31 (F): CA 58.900 58.900 58.766 0.134 RESID 31 (F): CB 39.300 39.300 40.439 -1.139 RESID 31 (F): H 6.980 6.980 7.944 -0.964 RESID 32 (G): N 104.900 104.900 107.566 -2.666 RESID 32 (G): C 171.600 171.600 173.127 -1.527 RESID 32 (G): CA 44.300 44.300 44.733 -0.433 RESID 32 (G): H 7.300 7.300 7.564 -0.264 RESID 33 (D): N 116.100 116.100 126.205 -10.105 RESID 33 (D): HA 4.510 4.510 4.638 -0.128 RESID 33 (D): C 176.800 176.800 174.641 2.159 RESID 33 (D): CA 55.400 55.400 55.149 0.251 RESID 33 (D): CB 40.600 40.600 42.562 -1.962 RESID 33 (D): H 8.120 8.120 8.225 -0.105 RESID 34 (I): N 126.400 126.400 119.194 7.206 RESID 34 (I): HA 3.850 3.850 4.155 -0.305 RESID 34 (I): C 176.200 176.200 176.359 -0.159 RESID 34 (I): CA 60.200 60.200 58.245 1.955 RESID 34 (I): CB 39.900 39.900 39.017 0.883 RESID 34 (I): H 8.670 8.670 8.024 0.645 RESID 35 (R): N 128.900 128.900 126.313 2.587 RESID 35 (R): HA 4.160 4.160 4.169 -0.009 RESID 35 (R): C 175.600 175.600 176.031 -0.431 RESID 35 (R): CA 57.500 57.500 58.348 -0.848 RESID 35 (R): CB 31.700 31.700 31.124 0.576 RESID 35 (R): H 9.320 9.320 8.417 0.903 RESID 36 (N): N 114.300 114.300 113.845 0.455 RESID 36 (N): HA 4.710 4.710 4.754 -0.044 RESID 36 (N): C 172.000 172.000 172.685 -0.685 RESID 36 (N): CA 53.500 53.500 53.226 0.274 RESID 36 (N): CB 42.600 42.600 40.137 2.463 RESID 36 (N): H 7.620 7.620 8.087 -0.467 RESID 37 (I): N 122.700 122.700 122.640 0.060 RESID 37 (I): HA 4.770 4.770 4.316 0.454 RESID 37 (I): C 173.300 173.300 174.262 -0.962 RESID 37 (I): CA 60.600 60.600 61.550 -0.950 RESID 37 (I): CB 41.200 41.200 40.793 0.407 RESID 37 (I): H 8.030 8.030 8.480 -0.450 RESID 38 (E): N 126.700 126.700 128.989 -2.289 RESID 38 (E): HA 4.660 4.660 4.575 0.085 RESID 38 (E): C 174.800 174.800 174.610 0.190 RESID 38 (E): CA 54.400 54.400 55.581 -1.181 RESID 38 (E): CB 33.400 33.400 30.370 3.030 RESID 38 (E): H 8.870 8.870 8.601 0.269 RESID 39 (V): N 126.400 126.400 126.238 0.162 RESID 39 (V): CA 58.700 58.700 59.185 -0.485 RESID 39 (V): CB 32.600 32.600 33.418 -0.818 RESID 39 (V): H 8.970 8.970 8.397 0.573 RESID 40 (P): HA 4.230 4.230 4.386 -0.156 RESID 40 (P): C 176.300 176.300 175.290 1.010 RESID 40 (P): CA 63.300 63.300 62.973 0.327 RESID 40 (P): CB 32.500 32.500 31.694 0.806 RESID 41 (L): N 120.700 120.700 125.272 -4.572 RESID 41 (L): HA 4.520 4.520 4.432 0.088 RESID 41 (L): C 177.900 177.900 175.715 2.185 RESID 41 (L): CA 53.100 53.100 52.670 0.430 RESID 41 (L): CB 44.300 44.300 43.188 1.112 RESID 41 (L): H 8.520 8.520 8.289 0.231 RESID 42 (N): N 121.400 121.400 123.878 -2.478 RESID 42 (N): HA 4.560 4.560 4.713 -0.153 RESID 42 (N): C 176.700 176.700 176.268 0.432 RESID 42 (N): CA 52.900 52.900 53.192 -0.292 RESID 42 (N): CB 39.000 39.000 40.429 -1.429 RESID 42 (N): H 8.740 8.740 8.089 0.651 RESID 43 (M): N 125.500 125.500 125.310 0.190 RESID 43 (M): HA 4.210 4.210 4.384 -0.174 RESID 43 (M): C 177.200 177.200 176.805 0.395 RESID 43 (M): CA 57.100 57.100 57.491 -0.391 RESID 43 (M): CB 31.600 31.600 32.537 -0.937 RESID 43 (M): H 9.080 9.080 8.924 0.156 RESID 44 (T): N 114.400 114.400 113.854 0.546 RESID 44 (T): HA 4.160 4.160 4.372 -0.212 RESID 44 (T): C 175.900 175.900 175.778 0.122 RESID 44 (T): CA 65.200 65.200 64.961 0.239 RESID 44 (T): CB 68.700 68.700 69.334 -0.634 RESID 44 (T): H 8.590 8.590 8.142 0.448 RESID 45 (T): N 110.300 110.300 114.479 -4.179 RESID 45 (T): HA 4.160 4.160 4.355 -0.195 RESID 45 (T): C 175.500 175.500 174.049 1.451 RESID 45 (T): CA 62.000 62.000 61.413 0.587 RESID 45 (T): CB 70.000 70.000 69.625 0.375 RESID 45 (T): H 7.610 7.610 7.830 -0.220 RESID 46 (K): N 115.700 115.700 121.157 -5.457 RESID 46 (K): HA 3.720 3.720 3.981 -0.261 RESID 46 (K): C 174.600 174.600 173.958 0.642 RESID 46 (K): CA 57.600 57.600 57.322 0.278 RESID 46 (K): CB 28.900 28.900 30.412 -1.512 RESID 46 (K): H 8.460 8.460 7.935 0.525 RESID 47 (K): N 117.100 117.100 119.013 -1.913 RESID 47 (K): HA 4.680 4.680 4.580 0.100 RESID 47 (K): C 176.300 176.300 176.732 -0.432 RESID 47 (K): CA 54.000 54.000 54.031 -0.031 RESID 47 (K): CB 35.100 35.100 34.534 0.566 RESID 47 (K): H 7.610 7.610 7.572 0.038 RESID 48 (N): N 117.700 117.700 120.657 -2.957 RESID 48 (N): HA 4.700 4.700 4.873 -0.173 RESID 48 (N): C 174.000 174.000 175.519 -1.519 RESID 48 (N): CA 53.600 53.600 52.639 0.961 RESID 48 (N): CB 37.700 37.700 39.218 -1.518 RESID 48 (N): H 8.740 8.740 8.745 -0.005 RESID 49 (R): N 116.800 116.800 116.687 0.113 RESID 49 (R): HA 4.350 4.350 3.989 0.361 RESID 49 (R): C 177.500 177.500 176.579 0.921 RESID 49 (R): CA 55.600 55.600 56.416 -0.816 RESID 49 (R): CB 31.600 31.600 27.120 4.480 RESID 49 (R): H 8.530 8.530 8.381 0.149 RESID 50 (G): N 108.300 108.300 106.743 1.557 RESID 50 (G): C 173.500 173.500 173.396 0.104 RESID 50 (G): CA 45.800 45.800 45.375 0.425 RESID 50 (G): H 8.900 8.900 8.770 0.130 RESID 51 (F): N 113.900 113.900 116.318 -2.418 RESID 51 (F): HA 5.470 5.470 4.613 0.857 RESID 51 (F): C 172.000 172.000 172.024 -0.024 RESID 51 (F): CA 55.000 55.000 55.918 -0.918 RESID 51 (F): CB 42.700 42.700 40.314 2.386 RESID 51 (F): H 6.910 6.910 7.418 -0.508 RESID 52 (A): N 120.500 120.500 125.442 -4.942 RESID 52 (A): HA 4.630 4.630 4.597 0.033 RESID 52 (A): C 173.900 173.900 174.863 -0.963 RESID 52 (A): CA 50.200 50.200 50.746 -0.546 RESID 52 (A): CB 25.100 25.100 22.200 2.900 RESID 52 (A): H 8.810 8.810 7.514 1.296 RESID 53 (F): N 115.000 115.000 118.979 -3.979 RESID 53 (F): HA 5.660 5.660 4.766 0.894 RESID 53 (F): C 175.600 175.600 174.993 0.607 RESID 53 (F): CA 56.200 56.200 57.038 -0.838 RESID 53 (F): CB 42.400 42.400 41.785 0.615 RESID 53 (F): H 8.730 8.730 8.502 0.228 RESID 54 (V): N 122.300 122.300 121.377 0.923 RESID 54 (V): HA 4.100 4.100 4.263 -0.163 RESID 54 (V): C 173.000 173.000 174.188 -1.188 RESID 54 (V): CA 61.700 61.700 61.440 0.260 RESID 54 (V): CB 34.400 34.400 34.195 0.205 RESID 54 (V): H 9.060 9.060 8.340 0.720 RESID 55 (E): N 127.300 127.300 126.527 0.773 RESID 55 (E): HA 5.160 5.160 4.702 0.458 RESID 55 (E): C 175.900 175.900 175.672 0.228 RESID 55 (E): CA 54.000 54.000 55.103 -1.103 RESID 55 (E): CB 31.700 31.700 31.625 0.075 RESID 55 (E): H 8.860 8.860 8.319 0.541 RESID 56 (Y): N 127.500 127.500 123.137 4.363 RESID 56 (Y): HA 4.520 4.520 4.601 -0.081 RESID 56 (Y): C 175.000 175.000 176.409 -1.409 RESID 56 (Y): CA 59.700 59.700 58.580 1.120 RESID 56 (Y): CB 40.200 40.200 41.200 -1.000 RESID 56 (Y): H 9.470 9.470 8.018 1.452 RESID 57 (V): N 119.200 119.200 119.862 -0.662 RESID 57 (V): HA 3.570 3.570 4.030 -0.460 RESID 57 (V): C 177.000 177.000 175.707 1.293 RESID 57 (V): CA 66.300 66.300 64.128 2.172 RESID 57 (V): CB 32.000 32.000 32.264 -0.264 RESID 57 (V): H 7.800 7.800 8.183 -0.383 RESID 58 (E): N 118.500 118.500 119.171 -0.671 RESID 58 (E): HA 4.780 4.780 4.573 0.207 RESID 58 (E): C 177.500 177.500 176.771 0.729 RESID 58 (E): CA 53.800 53.800 55.324 -1.524 RESID 58 (E): CB 30.500 30.500 30.261 0.239 RESID 58 (E): H 9.530 9.530 8.196 1.334 RESID 59 (V): N 125.200 125.200 125.323 -0.123 RESID 59 (V): HA 3.530 3.530 3.825 -0.295 RESID 59 (V): C 177.600 177.600 177.043 0.557 RESID 59 (V): CA 66.100 66.100 65.157 0.942 RESID 59 (V): CB 31.700 31.700 32.178 -0.478 RESID 59 (V): H 8.650 8.650 8.671 -0.021 RESID 60 (D): N 118.500 118.500 119.750 -1.250 RESID 60 (D): HA 4.220 4.220 4.486 -0.266 RESID 60 (D): C 178.300 178.300 177.961 0.339 RESID 60 (D): CA 57.600 57.600 57.364 0.236 RESID 60 (D): CB 40.500 40.500 40.242 0.258 RESID 60 (D): H 8.970 8.970 8.566 0.404 RESID 61 (D): N 119.900 119.900 119.470 0.430 RESID 61 (D): HA 4.360 4.360 4.452 -0.092 RESID 61 (D): C 176.800 176.800 178.270 -1.470 RESID 61 (D): CA 56.900 56.900 57.014 -0.114 RESID 61 (D): CB 39.800 39.800 40.595 -0.795 RESID 61 (D): H 6.920 6.920 8.547 -1.627 RESID 62 (A): N 122.700 122.700 122.432 0.268 RESID 62 (A): HA 3.380 3.380 3.319 0.061 RESID 62 (A): C 171.600 171.600 179.229 -7.629 RESID 62 (A): CA 55.100 55.100 55.297 -0.197 RESID 62 (A): CB 18.200 18.200 18.257 -0.057 RESID 62 (A): H 6.910 6.910 7.858 -0.948 RESID 63 (K): N 116.200 116.200 118.339 -2.139 RESID 63 (K): HA 4.190 4.190 3.929 0.261 RESID 63 (K): C 179.200 179.200 179.054 0.146 RESID 63 (K): CA 59.300 59.300 59.596 -0.296 RESID 63 (K): CB 32.600 32.600 31.716 0.884 RESID 63 (K): H 8.020 8.020 8.059 -0.039 RESID 64 (H): N 117.400 117.400 117.401 -0.001 RESID 64 (H): HA 4.310 4.310 4.329 -0.019 RESID 64 (H): CA 58.000 58.000 59.269 -1.269 RESID 64 (H): CB 29.100 29.100 30.023 -0.923 RESID 64 (H): H 7.460 7.460 7.514 -0.054 RESID 65 (A): N 123.700 123.700 122.099 1.601 RESID 65 (A): HA 2.170 2.170 3.913 -1.743 RESID 65 (A): C 178.700 178.700 178.637 0.063 RESID 65 (A): CA 54.800 54.800 54.787 0.013 RESID 65 (A): CB 19.400 19.400 18.703 0.697 RESID 65 (A): H 8.190 8.190 7.499 0.691 RESID 66 (L): N 119.800 119.800 118.015 1.785 RESID 66 (L): HA 3.430 3.430 4.101 -0.671 RESID 66 (L): C 178.700 178.700 178.945 -0.245 RESID 66 (L): CA 59.700 59.700 57.585 2.115 RESID 66 (L): CB 41.100 41.100 41.833 -0.733 RESID 66 (L): H 8.340 8.340 7.429 0.911 RESID 67 (Y): N 116.200 116.200 119.936 -3.736 RESID 67 (Y): HA 4.010 4.010 4.110 -0.100 RESID 67 (Y): C 177.700 177.700 177.654 0.046 RESID 67 (Y): CA 60.500 60.500 62.175 -1.675 RESID 67 (Y): CB 38.100 38.100 38.497 -0.397 RESID 67 (Y): H 7.760 7.760 7.808 -0.048 RESID 68 (N): N 113.900 113.900 116.702 -2.802 RESID 68 (N): HA 4.430 4.430 4.597 -0.167 RESID 68 (N): C 176.400 176.400 176.311 0.089 RESID 68 (N): CA 55.600 55.600 55.075 0.525 RESID 68 (N): CB 41.400 41.400 38.648 2.752 RESID 68 (N): H 7.480 7.480 7.857 -0.377 RESID 69 (M): N 114.900 114.900 115.074 -0.174 RESID 69 (M): HA 4.760 4.760 4.622 0.138 RESID 69 (M): C 177.000 177.000 176.040 0.960 RESID 69 (M): CA 53.500 53.500 53.685 -0.185 RESID 69 (M): CB 31.100 31.100 31.987 -0.887 RESID 69 (M): H 8.310 8.310 7.581 0.729 RESID 70 (N): N 117.700 117.700 117.616 0.084 RESID 70 (N): HA 4.370 4.370 4.495 -0.125 RESID 70 (N): C 176.400 176.400 177.291 -0.891 RESID 70 (N): CA 56.100 56.100 55.569 0.531 RESID 70 (N): CB 38.700 38.700 38.206 0.494 RESID 70 (N): H 7.660 7.660 7.872 -0.212 RESID 71 (N): N 121.500 121.500 118.787 2.713 RESID 71 (N): HA 4.510 4.510 4.507 0.003 RESID 71 (N): C 173.300 173.300 176.033 -2.733 RESID 71 (N): CA 55.800 55.800 54.072 1.728 RESID 71 (N): CB 38.200 38.200 38.540 -0.340 RESID 71 (N): H 8.600 8.600 8.282 0.318 RESID 72 (F): N 122.300 122.300 123.974 -1.674 RESID 72 (F): HA 4.190 4.190 4.373 -0.183 RESID 72 (F): C 174.100 174.100 174.464 -0.364 RESID 72 (F): CA 58.700 58.700 58.087 0.613 RESID 72 (F): CB 41.300 41.300 39.905 1.395 RESID 72 (F): H 7.870 7.870 7.684 0.186 RESID 73 (E): N 126.100 126.100 127.334 -1.234 RESID 73 (E): HA 4.230 4.230 4.170 0.060 RESID 73 (E): C 173.000 173.000 174.201 -1.201 RESID 73 (E): CA 55.600 55.600 54.444 1.156 RESID 73 (E): CB 30.300 30.300 30.936 -0.636 RESID 73 (E): H 7.690 7.690 7.972 -0.282 RESID 74 (L): N 128.900 128.900 123.366 5.534 RESID 74 (L): HA 4.520 4.520 4.339 0.181 RESID 74 (L): C 175.500 175.500 175.563 -0.063 RESID 74 (L): CA 53.300 53.300 55.186 -1.886 RESID 74 (L): CB 44.600 44.600 43.938 0.662 RESID 74 (L): H 8.620 8.620 8.407 0.213 RESID 75 (N): N 126.800 126.800 122.907 3.893 RESID 75 (N): HA 4.210 4.210 4.435 -0.225 RESID 75 (N): C 175.600 175.600 175.526 0.074 RESID 75 (N): CA 53.900 53.900 53.595 0.305 RESID 75 (N): CB 36.900 36.900 37.605 -0.705 RESID 75 (N): H 9.520 9.520 8.875 0.645 RESID 76 (G): N 102.300 102.300 100.823 1.477 RESID 76 (G): C 173.600 173.600 173.382 0.218 RESID 76 (G): CA 45.300 45.300 45.188 0.112 RESID 76 (G): H 8.500 8.500 8.430 0.070 RESID 77 (K): N 120.800 120.800 118.602 2.198 RESID 77 (K): HA 4.570 4.570 4.525 0.045 RESID 77 (K): C 175.100 175.100 174.153 0.947 RESID 77 (K): CA 54.200 54.200 54.539 -0.340 RESID 77 (K): CB 34.500 34.500 35.145 -0.645 RESID 77 (K): H 7.580 7.580 7.489 0.091 RESID 78 (R): N 123.300 123.300 122.240 1.060 RESID 78 (R): HA 4.480 4.480 4.472 0.008 RESID 78 (R): C 176.600 176.600 175.846 0.754 RESID 78 (R): CA 55.300 55.300 55.461 -0.161 RESID 78 (R): CB 30.300 30.300 31.190 -0.890 RESID 78 (R): H 8.580 8.580 8.420 0.160 RESID 79 (I): N 120.100 120.100 121.202 -1.102 RESID 79 (I): HA 4.700 4.700 4.314 0.386 RESID 79 (I): C 175.200 175.200 175.375 -0.175 RESID 79 (I): CA 60.000 60.000 60.265 -0.265 RESID 79 (I): CB 39.400 39.400 38.966 0.434 RESID 79 (I): H 8.450 8.450 8.509 -0.059 RESID 80 (H): N 119.900 119.900 124.384 -4.484 RESID 80 (H): HA 5.190 5.190 4.709 0.481 RESID 80 (H): C 173.600 173.600 174.363 -0.763 RESID 80 (H): CA 53.800 53.800 55.319 -1.518 RESID 80 (H): CB 31.300 31.300 30.570 0.730 RESID 80 (H): H 8.580 8.580 8.323 0.257 RESID 81 (V): N 123.800 123.800 125.852 -2.052 RESID 81 (V): HA 5.280 5.280 4.705 0.575 RESID 81 (V): C 173.600 173.600 174.655 -1.055 RESID 81 (V): CA 60.200 60.200 61.119 -0.919 RESID 81 (V): CB 35.000 35.000 33.116 1.884 RESID 81 (V): H 8.650 8.650 8.496 0.154 RESID 82 (N): N 121.100 121.100 123.441 -2.341 RESID 82 (N): HA 4.750 4.750 5.095 -0.345 RESID 82 (N): C 174.000 174.000 173.230 0.770 RESID 82 (N): CA 51.900 51.900 51.951 -0.051 RESID 82 (N): CB 42.900 42.900 40.602 2.298 RESID 82 (N): H 8.890 8.890 8.015 0.875 RESID 83 (Y): N 120.400 120.400 119.540 0.860 RESID 83 (Y): HA 4.800 4.800 4.785 0.015 RESID 83 (Y): C 177.100 177.100 175.025 2.075 RESID 83 (Y): CA 59.400 59.400 58.599 0.801 RESID 83 (Y): CB 38.700 38.700 39.883 -1.183 RESID 83 (Y): H 8.480 8.480 8.603 -0.123 RESID 84 (S): N 118.000 118.000 116.101 1.899 RESID 84 (S): HA 4.520 4.520 4.262 0.258 RESID 84 (S): C 174.100 174.100 172.983 1.117 RESID 84 (S): CA 57.700 57.700 56.632 1.068 RESID 84 (S): CB 64.300 64.300 64.770 -0.470 RESID 84 (S): H 9.040 9.040 7.514 1.526 RESID 85 (K): N 125.300 125.300 121.847 3.453 RESID 85 (K): HA 4.440 4.440 4.449 -0.009 RESID 85 (K): C 175.600 175.600 175.343 0.257 RESID 85 (K): CA 56.300 56.300 55.337 0.963 RESID 85 (K): CB 33.700 33.700 32.910 0.790 RESID 85 (K): H 8.410 8.410 8.241 0.169 N HA C CA CB H RESID 0 (H): 1.444 0.252 0.577 -0.106 -0.043 0.194 RESID 1 (M): -3.021 0.022 0.144 -0.122 0.040 0.178 RESID 2 (S): -4.454 -0.274 0.002 0.331 -1.028 -0.105 RESID 3 (D): -2.601 -0.096 1.220 0.270 0.082 -0.385 RESID 4 (N): 3.302 -0.052 1.030 1.270 -0.863 0.783 RESID 5 (N): 0.171 -0.117 -0.459 0.473 -0.064 -0.179 RESID 6 (A): 3.323 -0.922 0.751 0.084 0.956 0.163 RESID 7 (T): -4.782 0.050 -3.397 -1.871 0.484 -1.103 RESID 8 (D): -7.883 0.178 -0.128 -2.374 -0.292 -0.632 RESID 9 (I): -0.787 -0.305 0.371 0.235 -0.072 0.381 RESID 10 (L): -1.343 0.136 1.064 -1.325 -1.908 0.975 RESID 11 (F): -3.211 0.010 -0.421 0.268 0.831 1.089 RESID 12 (V): -0.559 0.167 -1.450 -1.287 1.171 0.567 RESID 13 (G): -1.611 ----- 0.349 0.159 ----- 1.600 RESID 14 (G): -0.909 ----- 1.679 0.963 ----- -0.090 RESID 15 (I): -4.547 -0.367 0.939 1.395 -0.820 -0.306 RESID 16 (D): -1.519 -0.037 -0.353 0.609 -0.888 -0.047 RESID 17 (E): -1.157 0.097 -0.562 0.130 0.447 0.089 RESID 18 (T): -3.136 -0.212 1.523 1.033 1.145 1.167 RESID 19 (I): 4.969 -0.777 -0.114 1.882 -3.319 -0.083 RESID 20 (D): 3.481 -0.132 -0.964 -2.604 -0.170 -0.371 RESID 21 (E): -2.612 -0.337 -0.322 0.753 -0.641 0.225 RESID 22 (K): 1.825 -0.266 -0.193 0.800 -0.146 -0.076 RESID 23 (S): -2.198 0.045 1.276 0.828 0.136 0.152 RESID 24 (L): -2.184 -0.044 -0.188 0.435 0.347 -0.075 RESID 25 (Y): 2.178 -0.489 1.332 2.269 -0.383 1.416 RESID 26 (D): 0.534 -0.243 -1.157 0.017 -1.038 0.716 RESID 27 (I): -5.660 0.127 0.007 -1.670 0.726 -0.303 RESID 28 (F): 0.980 -0.096 3.565 2.881 -1.499 0.462 RESID 29 (S): 8.214 -0.341 0.110 2.216 -1.452 1.370 RESID 30 (S): -1.407 -0.371 -0.559 -0.459 -0.854 -0.624 RESID 31 (F): -5.934 -0.335 -2.088 0.134 -1.139 -0.964 RESID 32 (G): -2.666 ----- -1.527 -0.433 ----- -0.264 RESID 33 (D): -10.105 -0.128 2.159 0.251 -1.962 -0.105 RESID 34 (I): 7.206 -0.305 -0.159 1.955 0.883 0.645 RESID 35 (R): 2.587 -0.009 -0.431 -0.848 0.576 0.903 RESID 36 (N): 0.455 -0.044 -0.685 0.274 2.463 -0.467 RESID 37 (I): 0.060 0.454 -0.962 -0.950 0.407 -0.450 RESID 38 (E): -2.289 0.085 0.190 -1.181 3.030 0.269 RESID 39 (V): 0.162 ----- ----- -0.485 -0.818 0.573 RESID 40 (P): ----- -0.156 1.010 0.327 0.806 ----- RESID 41 (L): -4.572 0.088 2.185 0.430 1.112 0.231 RESID 42 (N): -2.478 -0.153 0.432 -0.292 -1.429 0.651 RESID 43 (M): 0.190 -0.174 0.395 -0.391 -0.937 0.156 RESID 44 (T): 0.546 -0.212 0.122 0.239 -0.634 0.448 RESID 45 (T): -4.179 -0.195 1.451 0.587 0.375 -0.220 RESID 46 (K): -5.457 -0.261 0.642 0.278 -1.512 0.525 RESID 47 (K): -1.913 0.100 -0.432 -0.031 0.566 0.038 RESID 48 (N): -2.957 -0.173 -1.519 0.961 -1.518 -0.005 RESID 49 (R): 0.113 0.361 0.921 -0.816 4.480 0.149 RESID 50 (G): 1.557 ----- 0.104 0.425 ----- 0.130 RESID 51 (F): -2.418 0.857 -0.024 -0.918 2.386 -0.508 RESID 52 (A): -4.942 0.033 -0.963 -0.546 2.900 1.296 RESID 53 (F): -3.979 0.894 0.607 -0.838 0.615 0.228 RESID 54 (V): 0.923 -0.163 -1.188 0.260 0.205 0.720 RESID 55 (E): 0.773 0.458 0.228 -1.103 0.075 0.541 RESID 56 (Y): 4.363 -0.081 -1.409 1.120 -1.000 1.452 RESID 57 (V): -0.662 -0.460 1.293 2.172 -0.264 -0.383 RESID 58 (E): -0.671 0.207 0.729 -1.524 0.239 1.334 RESID 59 (V): -0.123 -0.295 0.557 0.942 -0.478 -0.021 RESID 60 (D): -1.250 -0.266 0.339 0.236 0.258 0.404 RESID 61 (D): 0.430 -0.092 -1.470 -0.114 -0.795 -1.627 RESID 62 (A): 0.268 0.061 -7.629 -0.197 -0.057 -0.948 RESID 63 (K): -2.139 0.261 0.146 -0.296 0.884 -0.039 RESID 64 (H): -0.001 -0.019 ----- -1.269 -0.923 -0.054 RESID 65 (A): 1.601 -1.743 0.063 0.013 0.697 0.691 RESID 66 (L): 1.785 -0.671 -0.245 2.115 -0.733 0.911 RESID 67 (Y): -3.736 -0.100 0.046 -1.675 -0.397 -0.048 RESID 68 (N): -2.802 -0.167 0.089 0.525 2.752 -0.377 RESID 69 (M): -0.174 0.138 0.960 -0.185 -0.887 0.729 RESID 70 (N): 0.084 -0.125 -0.891 0.531 0.494 -0.212 RESID 71 (N): 2.713 0.003 -2.733 1.728 -0.340 0.318 RESID 72 (F): -1.674 -0.183 -0.364 0.613 1.395 0.186 RESID 73 (E): -1.234 0.060 -1.201 1.156 -0.636 -0.282 RESID 74 (L): 5.534 0.181 -0.063 -1.886 0.662 0.213 RESID 75 (N): 3.893 -0.225 0.074 0.305 -0.705 0.645 RESID 76 (G): 1.477 ----- 0.218 0.112 ----- 0.070 RESID 77 (K): 2.198 0.045 0.947 -0.340 -0.645 0.091 RESID 78 (R): 1.060 0.008 0.754 -0.161 -0.890 0.160 RESID 79 (I): -1.102 0.386 -0.175 -0.265 0.434 -0.059 RESID 80 (H): -4.484 0.481 -0.763 -1.518 0.730 0.257 RESID 81 (V): -2.052 0.575 -1.055 -0.919 1.884 0.154 RESID 82 (N): -2.341 -0.345 0.770 -0.051 2.298 0.875 RESID 83 (Y): 0.860 0.015 2.075 0.801 -1.183 -0.123 RESID 84 (S): 1.899 0.258 1.117 1.068 -0.470 1.526 RESID 85 (K): 3.453 -0.009 0.257 0.963 0.790 0.169 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 86 Average Difference: 0.678 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 91 Average Difference: 0.049 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.372 ppm Count: 85 Average Difference: 0.036 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 87 Average Difference: -0.105 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 82 Average Difference: -0.047 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 86 Average Difference: -0.209 +/- 0.608 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 117.123 -1.523 RESID -1 (S): HA 4.410 4.410 4.590 -0.180 RESID -1 (S): C 172.000 172.000 173.707 -1.707 RESID -1 (S): CA 58.200 58.200 58.112 0.088 RESID -1 (S): CB 63.900 63.900 63.847 0.053 RESID -1 (S): H 8.670 8.670 8.378 0.292 RESID 0 (H): N 121.200 121.200 119.384 1.816 RESID 0 (H): HA 4.590 4.590 4.300 0.290 RESID 0 (H): C 174.800 174.800 173.309 1.491 RESID 0 (H): CA 56.100 56.100 56.187 -0.087 RESID 0 (H): CB 29.900 29.900 29.659 0.241 RESID 0 (H): H 8.730 8.730 8.534 0.196 RESID 1 (M): N 121.800 121.800 123.728 -1.928 RESID 1 (M): HA 4.370 4.370 4.348 0.022 RESID 1 (M): C 176.300 176.300 174.203 2.097 RESID 1 (M): CA 55.700 55.700 54.770 0.930 RESID 1 (M): CB 32.800 32.800 35.957 -3.157 RESID 1 (M): H 8.450 8.450 8.147 0.303 RESID 2 (S): N 116.700 116.700 116.104 0.596 RESID 2 (S): HA 4.370 4.370 4.456 -0.086 RESID 2 (S): C 174.200 174.200 173.858 0.342 RESID 2 (S): CA 58.400 58.400 58.320 0.080 RESID 2 (S): CB 63.800 63.800 63.605 0.195 RESID 2 (S): H 8.410 8.410 8.342 0.068 RESID 3 (D): N 122.100 122.100 125.175 -3.075 RESID 3 (D): HA 4.550 4.550 4.440 0.110 RESID 3 (D): C 176.100 176.100 177.091 -0.991 RESID 3 (D): CA 54.500 54.500 56.129 -1.629 RESID 3 (D): CB 41.200 41.200 41.490 -0.290 RESID 3 (D): H 8.340 8.340 8.848 -0.508 RESID 4 (N): N 119.100 119.100 115.065 4.035 RESID 4 (N): HA 4.580 4.580 4.280 0.300 RESID 4 (N): C 174.900 174.900 174.644 0.256 RESID 4 (N): CA 53.700 53.700 54.366 -0.666 RESID 4 (N): CB 38.900 38.900 36.857 2.043 RESID 4 (N): H 8.420 8.420 7.933 0.487 RESID 5 (N): N 118.400 118.400 119.281 -0.881 RESID 5 (N): HA 4.540 4.540 4.525 0.015 RESID 5 (N): C 173.900 173.900 173.819 0.081 RESID 5 (N): CA 53.200 53.200 53.110 0.090 RESID 5 (N): CB 38.700 38.700 37.955 0.745 RESID 5 (N): H 8.340 8.340 8.372 -0.032 RESID 6 (A): N 122.100 122.100 123.261 -1.161 RESID 6 (A): HA 2.740 2.740 4.134 -1.394 RESID 6 (A): C 177.000 177.000 176.517 0.483 RESID 6 (A): CA 52.300 52.300 52.137 0.163 RESID 6 (A): CB 20.000 20.000 18.105 1.895 RESID 6 (A): H 7.590 7.590 7.239 0.351 RESID 7 (T): N 112.700 112.700 118.660 -5.960 RESID 7 (T): HA 4.390 4.390 4.328 0.062 RESID 7 (T): C 171.700 171.700 175.157 -3.457 RESID 7 (T): CA 59.800 59.800 61.642 -1.842 RESID 7 (T): CB 70.600 70.600 70.455 0.145 RESID 7 (T): H 6.840 6.840 7.780 -0.940 RESID 8 (D): N 114.600 114.600 123.337 -8.737 RESID 8 (D): HA 4.490 4.490 4.309 0.181 RESID 8 (D): C 174.300 174.300 173.955 0.345 RESID 8 (D): CA 53.500 53.500 56.051 -2.551 RESID 8 (D): CB 39.800 39.800 40.410 -0.610 RESID 8 (D): H 8.170 8.170 8.854 -0.683 RESID 9 (I): N 117.800 117.800 118.928 -1.128 RESID 9 (I): HA 4.810 4.810 5.290 -0.480 RESID 9 (I): C 174.700 174.700 174.135 0.565 RESID 9 (I): CA 60.600 60.600 60.035 0.565 RESID 9 (I): CB 40.300 40.300 41.536 -1.236 RESID 9 (I): H 7.890 7.890 7.563 0.327 RESID 10 (L): N 125.300 125.300 127.072 -1.772 RESID 10 (L): HA 4.960 4.960 4.906 0.054 RESID 10 (L): C 176.100 176.100 175.298 0.802 RESID 10 (L): CA 52.900 52.900 54.221 -1.321 RESID 10 (L): CB 43.100 43.100 44.631 -1.531 RESID 10 (L): H 9.370 9.370 8.329 1.041 RESID 11 (F): N 124.300 124.300 127.112 -2.812 RESID 11 (F): HA 4.670 4.670 4.815 -0.145 RESID 11 (F): C 173.400 173.400 174.039 -0.639 RESID 11 (F): CA 57.000 57.000 58.040 -1.040 RESID 11 (F): CB 40.700 40.700 40.897 -0.197 RESID 11 (F): H 9.310 9.310 8.649 0.661 RESID 12 (V): N 128.300 128.300 125.374 2.926 RESID 12 (V): HA 4.420 4.420 4.234 0.186 RESID 12 (V): C 173.900 173.900 174.552 -0.652 RESID 12 (V): CA 60.200 60.200 60.422 -0.222 RESID 12 (V): CB 33.100 33.100 35.291 -2.191 RESID 12 (V): H 8.380 8.380 7.750 0.630 RESID 13 (G): N 111.800 111.800 110.540 1.260 RESID 13 (G): C 173.800 173.800 173.841 -0.041 RESID 13 (G): CA 43.400 43.400 43.631 -0.231 RESID 13 (G): H 9.150 9.150 8.386 0.764 RESID 14 (G): N 107.600 107.600 107.250 0.350 RESID 14 (G): C 175.400 175.400 173.738 1.662 RESID 14 (G): CA 45.800 45.800 44.916 0.884 RESID 14 (G): H 8.260 8.260 8.279 -0.019 RESID 15 (I): N 111.100 111.100 122.768 -11.668 RESID 15 (I): HA 4.040 4.040 4.190 -0.150 RESID 15 (I): C 175.500 175.500 175.286 0.214 RESID 15 (I): CA 60.500 60.500 59.129 1.371 RESID 15 (I): CB 38.500 38.500 40.095 -1.595 RESID 15 (I): H 6.930 6.930 8.091 -1.161 RESID 16 (D): N 122.800 122.800 122.478 0.322 RESID 16 (D): HA 4.580 4.580 4.468 0.112 RESID 16 (D): C 177.200 177.200 176.899 0.301 RESID 16 (D): CA 53.700 53.700 54.387 -0.687 RESID 16 (D): CB 42.500 42.500 42.586 -0.086 RESID 16 (D): H 8.320 8.320 8.712 -0.392 RESID 17 (E): N 119.600 119.600 119.752 -0.152 RESID 17 (E): HA 4.140 4.140 4.271 -0.131 RESID 17 (E): C 176.800 176.800 176.508 0.292 RESID 17 (E): CA 58.600 58.600 57.290 1.310 RESID 17 (E): CB 29.800 29.800 29.004 0.796 RESID 17 (E): H 8.830 8.830 8.698 0.132 RESID 18 (T): N 111.300 111.300 115.652 -4.352 RESID 18 (T): HA 4.250 4.250 4.518 -0.268 RESID 18 (T): C 175.200 175.200 173.860 1.340 RESID 18 (T): CA 62.600 62.600 61.421 1.179 RESID 18 (T): CB 69.600 69.600 68.996 0.604 RESID 18 (T): H 8.740 8.740 7.853 0.887 RESID 19 (I): N 123.300 123.300 117.448 5.852 RESID 19 (I): HA 3.880 3.880 4.358 -0.478 RESID 19 (I): C 174.300 174.300 174.609 -0.309 RESID 19 (I): CA 59.900 59.900 59.350 0.550 RESID 19 (I): CB 35.600 35.600 38.657 -3.057 RESID 19 (I): H 7.220 7.220 7.344 -0.124 RESID 20 (D): N 125.600 125.600 122.030 3.570 RESID 20 (D): HA 4.640 4.640 4.759 -0.119 RESID 20 (D): C 175.300 175.300 176.426 -1.126 RESID 20 (D): CA 51.500 51.500 53.181 -1.681 RESID 20 (D): CB 43.000 43.000 42.784 0.216 RESID 20 (D): H 7.790 7.790 8.052 -0.262 RESID 21 (E): N 118.400 118.400 121.883 -3.483 RESID 21 (E): HA 3.630 3.630 3.979 -0.349 RESID 21 (E): C 177.900 177.900 178.325 -0.425 RESID 21 (E): CA 60.900 60.900 60.073 0.827 RESID 21 (E): CB 29.200 29.200 29.789 -0.589 RESID 21 (E): H 9.220 9.220 8.920 0.300 RESID 22 (K): N 119.700 119.700 117.694 2.006 RESID 22 (K): HA 4.060 4.060 4.232 -0.172 RESID 22 (K): C 178.500 178.500 179.044 -0.544 RESID 22 (K): CA 59.300 59.300 58.780 0.520 RESID 22 (K): CB 31.800 31.800 31.762 0.038 RESID 22 (K): H 8.040 8.040 8.339 -0.299 RESID 23 (S): N 114.900 114.900 116.376 -1.476 RESID 23 (S): HA 4.300 4.300 4.273 0.027 RESID 23 (S): C 177.600 177.600 176.314 1.286 RESID 23 (S): CA 61.800 61.800 61.104 0.696 RESID 23 (S): CB 62.900 62.900 62.835 0.065 RESID 23 (S): H 8.240 8.240 8.091 0.149 RESID 24 (L): N 118.800 118.800 121.464 -2.664 RESID 24 (L): HA 4.180 4.180 4.173 0.007 RESID 24 (L): C 178.700 178.700 179.022 -0.322 RESID 24 (L): CA 57.300 57.300 56.944 0.355 RESID 24 (L): CB 42.100 42.100 41.432 0.668 RESID 24 (L): H 7.750 7.750 7.575 0.175 RESID 25 (Y): N 123.200 123.200 121.161 2.039 RESID 25 (Y): HA 3.630 3.630 4.110 -0.480 RESID 25 (Y): C 178.600 178.600 177.401 1.199 RESID 25 (Y): CA 63.200 63.200 61.583 1.617 RESID 25 (Y): CB 38.200 38.200 38.606 -0.406 RESID 25 (Y): H 8.970 8.970 7.593 1.377 RESID 26 (D): N 119.800 119.800 118.778 1.022 RESID 26 (D): HA 4.270 4.270 4.514 -0.244 RESID 26 (D): C 177.900 177.900 178.393 -0.493 RESID 26 (D): CA 57.700 57.700 57.873 -0.173 RESID 26 (D): CB 40.000 40.000 41.018 -1.018 RESID 26 (D): H 8.510 8.510 7.798 0.712 RESID 27 (I): N 114.700 114.700 119.260 -4.560 RESID 27 (I): HA 3.960 3.960 3.866 0.094 RESID 27 (I): C 177.700 177.700 177.812 -0.112 RESID 27 (I): CA 63.300 63.300 64.983 -1.683 RESID 27 (I): CB 39.000 39.000 38.416 0.584 RESID 27 (I): H 7.320 7.320 7.578 -0.258 RESID 28 (F): N 116.900 116.900 116.910 -0.010 RESID 28 (F): HA 4.370 4.370 4.603 -0.233 RESID 28 (F): C 179.900 179.900 177.007 2.893 RESID 28 (F): CA 62.300 62.300 58.921 3.379 RESID 28 (F): CB 37.300 37.300 38.564 -1.264 RESID 28 (F): H 8.650 8.650 8.164 0.486 RESID 29 (S): N 120.100 120.100 113.255 6.845 RESID 29 (S): HA 4.410 4.410 4.653 -0.243 RESID 29 (S): C 175.600 175.600 175.360 0.240 RESID 29 (S): CA 61.300 61.300 59.741 1.559 RESID 29 (S): CB 62.200 62.200 63.214 -1.014 RESID 29 (S): H 8.880 8.880 7.853 1.027 RESID 30 (S): N 116.200 116.200 116.955 -0.755 RESID 30 (S): HA 3.940 3.940 4.299 -0.359 RESID 30 (S): C 174.900 174.900 175.656 -0.756 RESID 30 (S): CA 60.400 60.400 60.647 -0.247 RESID 30 (S): CB 62.400 62.400 63.181 -0.781 RESID 30 (S): H 7.270 7.270 8.086 -0.816 RESID 31 (F): N 115.600 115.600 121.564 -5.964 RESID 31 (F): HA 4.280 4.280 4.572 -0.292 RESID 31 (F): C 174.100 174.100 176.092 -1.992 RESID 31 (F): CA 58.900 58.900 59.200 -0.300 RESID 31 (F): CB 39.300 39.300 39.998 -0.698 RESID 31 (F): H 6.980 6.980 8.077 -1.097 RESID 32 (G): N 104.900 104.900 107.268 -2.368 RESID 32 (G): C 171.600 171.600 172.736 -1.136 RESID 32 (G): CA 44.300 44.300 44.594 -0.294 RESID 32 (G): H 7.300 7.300 7.604 -0.304 RESID 33 (D): N 116.100 116.100 126.415 -10.315 RESID 33 (D): HA 4.510 4.510 4.619 -0.109 RESID 33 (D): C 176.800 176.800 174.753 2.047 RESID 33 (D): CA 55.400 55.400 55.253 0.147 RESID 33 (D): CB 40.600 40.600 42.170 -1.570 RESID 33 (D): H 8.120 8.120 8.470 -0.350 RESID 34 (I): N 126.400 126.400 119.533 6.867 RESID 34 (I): HA 3.850 3.850 4.070 -0.220 RESID 34 (I): C 176.200 176.200 176.206 -0.006 RESID 34 (I): CA 60.200 60.200 58.430 1.770 RESID 34 (I): CB 39.900 39.900 39.473 0.427 RESID 34 (I): H 8.670 8.670 8.373 0.297 RESID 35 (R): N 128.900 128.900 125.007 3.893 RESID 35 (R): HA 4.160 4.160 4.305 -0.145 RESID 35 (R): C 175.600 175.600 176.174 -0.574 RESID 35 (R): CA 57.500 57.500 55.719 1.781 RESID 35 (R): CB 31.700 31.700 31.065 0.635 RESID 35 (R): H 9.320 9.320 8.523 0.797 RESID 36 (N): N 114.300 114.300 115.070 -0.770 RESID 36 (N): HA 4.710 4.710 4.785 -0.075 RESID 36 (N): C 172.000 172.000 172.787 -0.787 RESID 36 (N): CA 53.500 53.500 53.219 0.281 RESID 36 (N): CB 42.600 42.600 40.721 1.879 RESID 36 (N): H 7.620 7.620 8.009 -0.389 RESID 37 (I): N 122.700 122.700 121.124 1.576 RESID 37 (I): HA 4.770 4.770 4.372 0.398 RESID 37 (I): C 173.300 173.300 174.337 -1.037 RESID 37 (I): CA 60.600 60.600 61.525 -0.925 RESID 37 (I): CB 41.200 41.200 41.388 -0.188 RESID 37 (I): H 8.030 8.030 8.473 -0.443 RESID 38 (E): N 126.700 126.700 129.177 -2.477 RESID 38 (E): HA 4.660 4.660 4.716 -0.056 RESID 38 (E): C 174.800 174.800 173.881 0.919 RESID 38 (E): CA 54.400 54.400 55.690 -1.290 RESID 38 (E): CB 33.400 33.400 32.498 0.902 RESID 38 (E): H 8.870 8.870 8.574 0.296 RESID 39 (V): N 126.400 126.400 126.999 -0.599 RESID 39 (V): CA 58.700 58.700 57.812 0.888 RESID 39 (V): CB 32.600 32.600 33.372 -0.772 RESID 39 (V): H 8.970 8.970 8.309 0.661 RESID 40 (P): HA 4.230 4.230 4.418 -0.188 RESID 40 (P): C 176.300 176.300 175.266 1.034 RESID 40 (P): CA 63.300 63.300 62.717 0.583 RESID 40 (P): CB 32.500 32.500 32.212 0.288 RESID 41 (L): N 120.700 120.700 122.201 -1.501 RESID 41 (L): HA 4.520 4.520 4.419 0.101 RESID 41 (L): C 177.900 177.900 175.389 2.511 RESID 41 (L): CA 53.100 53.100 53.164 -0.064 RESID 41 (L): CB 44.300 44.300 45.990 -1.690 RESID 41 (L): H 8.520 8.520 8.133 0.387 RESID 42 (N): N 121.400 121.400 122.238 -0.838 RESID 42 (N): HA 4.560 4.560 4.881 -0.321 RESID 42 (N): C 176.700 176.700 176.030 0.670 RESID 42 (N): CA 52.900 52.900 52.468 0.432 RESID 42 (N): CB 39.000 39.000 39.728 -0.728 RESID 42 (N): H 8.740 8.740 8.639 0.101 RESID 43 (M): N 125.500 125.500 125.063 0.437 RESID 43 (M): HA 4.210 4.210 4.424 -0.214 RESID 43 (M): C 177.200 177.200 176.898 0.302 RESID 43 (M): CA 57.100 57.100 57.079 0.021 RESID 43 (M): CB 31.600 31.600 32.066 -0.466 RESID 43 (M): H 9.080 9.080 9.091 -0.011 RESID 44 (T): N 114.400 114.400 114.252 0.148 RESID 44 (T): HA 4.160 4.160 4.342 -0.182 RESID 44 (T): C 175.900 175.900 176.008 -0.108 RESID 44 (T): CA 65.200 65.200 64.913 0.287 RESID 44 (T): CB 68.700 68.700 69.245 -0.545 RESID 44 (T): H 8.590 8.590 8.010 0.580 RESID 45 (T): N 110.300 110.300 114.093 -3.793 RESID 45 (T): HA 4.160 4.160 4.340 -0.180 RESID 45 (T): C 175.500 175.500 173.961 1.539 RESID 45 (T): CA 62.000 62.000 61.431 0.569 RESID 45 (T): CB 70.000 70.000 69.546 0.454 RESID 45 (T): H 7.610 7.610 7.645 -0.035 RESID 46 (K): N 115.700 115.700 121.653 -5.953 RESID 46 (K): HA 3.720 3.720 3.931 -0.211 RESID 46 (K): C 174.600 174.600 173.783 0.817 RESID 46 (K): CA 57.600 57.600 57.320 0.280 RESID 46 (K): CB 28.900 28.900 30.713 -1.813 RESID 46 (K): H 8.460 8.460 8.148 0.312 RESID 47 (K): N 117.100 117.100 119.813 -2.713 RESID 47 (K): HA 4.680 4.680 4.570 0.110 RESID 47 (K): C 176.300 176.300 176.669 -0.369 RESID 47 (K): CA 54.000 54.000 53.840 0.160 RESID 47 (K): CB 35.100 35.100 33.865 1.235 RESID 47 (K): H 7.610 7.610 7.808 -0.198 RESID 48 (N): N 117.700 117.700 120.989 -3.289 RESID 48 (N): HA 4.700 4.700 4.762 -0.062 RESID 48 (N): C 174.000 174.000 175.493 -1.493 RESID 48 (N): CA 53.600 53.600 52.831 0.769 RESID 48 (N): CB 37.700 37.700 39.183 -1.483 RESID 48 (N): H 8.740 8.740 8.730 0.010 RESID 49 (R): N 116.800 116.800 116.581 0.219 RESID 49 (R): HA 4.350 4.350 3.971 0.379 RESID 49 (R): C 177.500 177.500 176.537 0.963 RESID 49 (R): CA 55.600 55.600 56.407 -0.807 RESID 49 (R): CB 31.600 31.600 27.105 4.495 RESID 49 (R): H 8.530 8.530 8.364 0.166 RESID 50 (G): N 108.300 108.300 106.167 2.133 RESID 50 (G): C 173.500 173.500 173.310 0.190 RESID 50 (G): CA 45.800 45.800 45.593 0.207 RESID 50 (G): H 8.900 8.900 8.692 0.208 RESID 51 (F): N 113.900 113.900 116.126 -2.226 RESID 51 (F): HA 5.470 5.470 4.746 0.724 RESID 51 (F): C 172.000 172.000 172.357 -0.357 RESID 51 (F): CA 55.000 55.000 55.689 -0.689 RESID 51 (F): CB 42.700 42.700 40.846 1.854 RESID 51 (F): H 6.910 6.910 7.323 -0.413 RESID 52 (A): N 120.500 120.500 125.339 -4.839 RESID 52 (A): HA 4.630 4.630 4.359 0.271 RESID 52 (A): C 173.900 173.900 174.567 -0.667 RESID 52 (A): CA 50.200 50.200 50.448 -0.248 RESID 52 (A): CB 25.100 25.100 22.395 2.705 RESID 52 (A): H 8.810 8.810 7.880 0.930 RESID 53 (F): N 115.000 115.000 119.407 -4.407 RESID 53 (F): HA 5.660 5.660 4.866 0.794 RESID 53 (F): C 175.600 175.600 175.015 0.585 RESID 53 (F): CA 56.200 56.200 55.905 0.295 RESID 53 (F): CB 42.400 42.400 41.538 0.862 RESID 53 (F): H 8.730 8.730 8.239 0.491 RESID 54 (V): N 122.300 122.300 121.933 0.367 RESID 54 (V): HA 4.100 4.100 4.269 -0.169 RESID 54 (V): C 173.000 173.000 174.264 -1.264 RESID 54 (V): CA 61.700 61.700 61.493 0.207 RESID 54 (V): CB 34.400 34.400 34.616 -0.216 RESID 54 (V): H 9.060 9.060 8.468 0.592 RESID 55 (E): N 127.300 127.300 126.685 0.615 RESID 55 (E): HA 5.160 5.160 4.707 0.453 RESID 55 (E): C 175.900 175.900 175.544 0.356 RESID 55 (E): CA 54.000 54.000 54.781 -0.781 RESID 55 (E): CB 31.700 31.700 31.617 0.083 RESID 55 (E): H 8.860 8.860 8.256 0.604 RESID 56 (Y): N 127.500 127.500 123.677 3.823 RESID 56 (Y): HA 4.520 4.520 4.505 0.015 RESID 56 (Y): C 175.000 175.000 175.818 -0.818 RESID 56 (Y): CA 59.700 59.700 59.154 0.546 RESID 56 (Y): CB 40.200 40.200 40.495 -0.294 RESID 56 (Y): H 9.470 9.470 8.047 1.423 RESID 57 (V): N 119.200 119.200 120.902 -1.702 RESID 57 (V): HA 3.570 3.570 3.953 -0.383 RESID 57 (V): C 177.000 177.000 176.441 0.559 RESID 57 (V): CA 66.300 66.300 64.859 1.441 RESID 57 (V): CB 32.000 32.000 32.325 -0.325 RESID 57 (V): H 7.800 7.800 7.890 -0.090 RESID 58 (E): N 118.500 118.500 117.284 1.216 RESID 58 (E): HA 4.780 4.780 4.658 0.122 RESID 58 (E): C 177.500 177.500 177.442 0.058 RESID 58 (E): CA 53.800 53.800 55.470 -1.670 RESID 58 (E): CB 30.500 30.500 31.427 -0.927 RESID 58 (E): H 9.530 9.530 8.158 1.372 RESID 59 (V): N 125.200 125.200 121.041 4.159 RESID 59 (V): HA 3.530 3.530 3.987 -0.457 RESID 59 (V): C 177.600 177.600 176.967 0.633 RESID 59 (V): CA 66.100 66.100 65.302 0.798 RESID 59 (V): CB 31.700 31.700 32.482 -0.782 RESID 59 (V): H 8.650 8.650 8.531 0.119 RESID 60 (D): N 118.500 118.500 121.258 -2.758 RESID 60 (D): HA 4.220 4.220 4.374 -0.154 RESID 60 (D): C 178.300 178.300 177.863 0.437 RESID 60 (D): CA 57.600 57.600 58.345 -0.745 RESID 60 (D): CB 40.500 40.500 40.052 0.448 RESID 60 (D): H 8.970 8.970 8.583 0.387 RESID 61 (D): N 119.900 119.900 119.559 0.341 RESID 61 (D): HA 4.360 4.360 4.419 -0.059 RESID 61 (D): C 176.800 176.800 178.030 -1.230 RESID 61 (D): CA 56.900 56.900 56.688 0.212 RESID 61 (D): CB 39.800 39.800 40.473 -0.673 RESID 61 (D): H 6.920 6.920 8.556 -1.636 RESID 62 (A): N 122.700 122.700 122.560 0.140 RESID 62 (A): HA 3.380 3.380 3.257 0.123 RESID 62 (A): C 171.600 171.600 179.249 -7.649 RESID 62 (A): CA 55.100 55.100 55.183 -0.083 RESID 62 (A): CB 18.200 18.200 18.239 -0.039 RESID 62 (A): H 6.910 6.910 7.563 -0.653 RESID 63 (K): N 116.200 116.200 118.394 -2.194 RESID 63 (K): HA 4.190 4.190 3.990 0.200 RESID 63 (K): C 179.200 179.200 178.907 0.293 RESID 63 (K): CA 59.300 59.300 59.530 -0.230 RESID 63 (K): CB 32.600 32.600 31.655 0.945 RESID 63 (K): H 8.020 8.020 7.955 0.065 RESID 64 (H): N 117.400 117.400 117.478 -0.078 RESID 64 (H): HA 4.310 4.310 4.254 0.056 RESID 64 (H): CA 58.000 58.000 58.953 -0.953 RESID 64 (H): CB 29.100 29.100 29.840 -0.740 RESID 64 (H): H 7.460 7.460 7.474 -0.014 RESID 65 (A): N 123.700 123.700 122.228 1.472 RESID 65 (A): HA 2.170 2.170 3.898 -1.728 RESID 65 (A): C 178.700 178.700 178.821 -0.121 RESID 65 (A): CA 54.800 54.800 54.698 0.102 RESID 65 (A): CB 19.400 19.400 18.442 0.958 RESID 65 (A): H 8.190 8.190 7.509 0.681 RESID 66 (L): N 119.800 119.800 118.175 1.625 RESID 66 (L): HA 3.430 3.430 4.080 -0.650 RESID 66 (L): C 178.700 178.700 179.026 -0.326 RESID 66 (L): CA 59.700 59.700 57.672 2.028 RESID 66 (L): CB 41.100 41.100 41.715 -0.615 RESID 66 (L): H 8.340 8.340 7.466 0.874 RESID 67 (Y): N 116.200 116.200 119.794 -3.594 RESID 67 (Y): HA 4.010 4.010 4.049 -0.039 RESID 67 (Y): C 177.700 177.700 177.590 0.110 RESID 67 (Y): CA 60.500 60.500 62.252 -1.752 RESID 67 (Y): CB 38.100 38.100 38.445 -0.345 RESID 67 (Y): H 7.760 7.760 7.808 -0.048 RESID 68 (N): N 113.900 113.900 116.552 -2.652 RESID 68 (N): HA 4.430 4.430 4.614 -0.184 RESID 68 (N): C 176.400 176.400 176.140 0.260 RESID 68 (N): CA 55.600 55.600 55.031 0.569 RESID 68 (N): CB 41.400 41.400 38.692 2.708 RESID 68 (N): H 7.480 7.480 7.766 -0.286 RESID 69 (M): N 114.900 114.900 115.111 -0.211 RESID 69 (M): HA 4.760 4.760 4.544 0.216 RESID 69 (M): C 177.000 177.000 176.043 0.957 RESID 69 (M): CA 53.500 53.500 53.768 -0.268 RESID 69 (M): CB 31.100 31.100 32.393 -1.293 RESID 69 (M): H 8.310 8.310 7.552 0.758 RESID 70 (N): N 117.700 117.700 116.914 0.786 RESID 70 (N): HA 4.370 4.370 4.729 -0.359 RESID 70 (N): C 176.400 176.400 175.634 0.766 RESID 70 (N): CA 56.100 56.100 55.245 0.855 RESID 70 (N): CB 38.700 38.700 38.808 -0.108 RESID 70 (N): H 7.660 7.660 7.734 -0.074 RESID 71 (N): N 121.500 121.500 114.633 6.867 RESID 71 (N): HA 4.510 4.510 4.710 -0.200 RESID 71 (N): C 173.300 173.300 175.171 -1.871 RESID 71 (N): CA 55.800 55.800 52.995 2.805 RESID 71 (N): CB 38.200 38.200 38.648 -0.448 RESID 71 (N): H 8.600 8.600 8.103 0.497 RESID 72 (F): N 122.300 122.300 122.720 -0.420 RESID 72 (F): HA 4.190 4.190 4.428 -0.238 RESID 72 (F): C 174.100 174.100 174.537 -0.437 RESID 72 (F): CA 58.700 58.700 58.388 0.312 RESID 72 (F): CB 41.300 41.300 39.987 1.313 RESID 72 (F): H 7.870 7.870 7.855 0.015 RESID 73 (E): N 126.100 126.100 127.220 -1.120 RESID 73 (E): HA 4.230 4.230 4.330 -0.100 RESID 73 (E): C 173.000 173.000 174.096 -1.096 RESID 73 (E): CA 55.600 55.600 54.157 1.443 RESID 73 (E): CB 30.300 30.300 31.543 -1.243 RESID 73 (E): H 7.690 7.690 7.923 -0.233 RESID 74 (L): N 128.900 128.900 124.010 4.890 RESID 74 (L): HA 4.520 4.520 4.331 0.189 RESID 74 (L): C 175.500 175.500 175.411 0.089 RESID 74 (L): CA 53.300 53.300 54.449 -1.149 RESID 74 (L): CB 44.600 44.600 43.006 1.594 RESID 74 (L): H 8.620 8.620 7.970 0.650 RESID 75 (N): N 126.800 126.800 121.598 5.202 RESID 75 (N): HA 4.210 4.210 4.415 -0.205 RESID 75 (N): C 175.600 175.600 175.504 0.096 RESID 75 (N): CA 53.900 53.900 53.658 0.242 RESID 75 (N): CB 36.900 36.900 37.364 -0.464 RESID 75 (N): H 9.520 9.520 8.939 0.581 RESID 76 (G): N 102.300 102.300 102.461 -0.161 RESID 76 (G): C 173.600 173.600 173.282 0.318 RESID 76 (G): CA 45.300 45.300 44.924 0.376 RESID 76 (G): H 8.500 8.500 8.287 0.213 RESID 77 (K): N 120.800 120.800 118.469 2.331 RESID 77 (K): HA 4.570 4.570 4.513 0.057 RESID 77 (K): C 175.100 175.100 174.498 0.602 RESID 77 (K): CA 54.200 54.200 55.015 -0.815 RESID 77 (K): CB 34.500 34.500 34.145 0.355 RESID 77 (K): H 7.580 7.580 7.477 0.103 RESID 78 (R): N 123.300 123.300 124.295 -0.995 RESID 78 (R): HA 4.480 4.480 4.504 -0.024 RESID 78 (R): C 176.600 176.600 175.733 0.867 RESID 78 (R): CA 55.300 55.300 54.538 0.761 RESID 78 (R): CB 30.300 30.300 30.886 -0.586 RESID 78 (R): H 8.580 8.580 8.520 0.060 RESID 79 (I): N 120.100 120.100 123.772 -3.672 RESID 79 (I): HA 4.700 4.700 4.335 0.365 RESID 79 (I): C 175.200 175.200 175.099 0.101 RESID 79 (I): CA 60.000 60.000 60.537 -0.537 RESID 79 (I): CB 39.400 39.400 38.760 0.640 RESID 79 (I): H 8.450 8.450 8.362 0.088 RESID 80 (H): N 119.900 119.900 125.584 -5.684 RESID 80 (H): HA 5.190 5.190 4.259 0.931 RESID 80 (H): C 173.600 173.600 174.576 -0.976 RESID 80 (H): CA 53.800 53.800 54.982 -1.182 RESID 80 (H): CB 31.300 31.300 30.027 1.273 RESID 80 (H): H 8.580 8.580 8.454 0.126 RESID 81 (V): N 123.800 123.800 126.611 -2.811 RESID 81 (V): HA 5.280 5.280 4.572 0.708 RESID 81 (V): C 173.600 173.600 175.192 -1.592 RESID 81 (V): CA 60.200 60.200 61.586 -1.386 RESID 81 (V): CB 35.000 35.000 33.044 1.956 RESID 81 (V): H 8.650 8.650 8.858 -0.208 RESID 82 (N): N 121.100 121.100 124.681 -3.581 RESID 82 (N): HA 4.750 4.750 5.124 -0.374 RESID 82 (N): C 174.000 174.000 173.383 0.617 RESID 82 (N): CA 51.900 51.900 52.198 -0.298 RESID 82 (N): CB 42.900 42.900 42.456 0.444 RESID 82 (N): H 8.890 8.890 8.532 0.358 RESID 83 (Y): N 120.400 120.400 120.607 -0.207 RESID 83 (Y): HA 4.800 4.800 4.884 -0.084 RESID 83 (Y): C 177.100 177.100 175.349 1.751 RESID 83 (Y): CA 59.400 59.400 57.992 1.408 RESID 83 (Y): CB 38.700 38.700 39.618 -0.918 RESID 83 (Y): H 8.480 8.480 8.696 -0.216 RESID 84 (S): N 118.000 118.000 117.988 0.012 RESID 84 (S): HA 4.520 4.520 4.379 0.141 RESID 84 (S): C 174.100 174.100 171.999 2.101 RESID 84 (S): CA 57.700 57.700 56.561 1.139 RESID 84 (S): CB 64.300 64.300 65.822 -1.522 RESID 84 (S): H 9.040 9.040 7.674 1.366 RESID 85 (K): N 125.300 125.300 121.010 4.290 RESID 85 (K): HA 4.440 4.440 4.287 0.153 RESID 85 (K): C 175.600 175.600 175.620 -0.020 RESID 85 (K): CA 56.300 56.300 54.958 1.342 RESID 85 (K): CB 33.700 33.700 33.190 0.510 RESID 85 (K): H 8.410 8.410 8.115 0.295 N HA C CA CB H RESID 0 (H): 1.816 0.290 1.491 -0.087 0.241 0.196 RESID 1 (M): -1.928 0.022 2.097 0.930 -3.157 0.303 RESID 2 (S): 0.596 -0.086 0.342 0.080 0.195 0.068 RESID 3 (D): -3.075 0.110 -0.991 -1.629 -0.290 -0.508 RESID 4 (N): 4.035 0.300 0.256 -0.666 2.043 0.487 RESID 5 (N): -0.881 0.015 0.081 0.090 0.745 -0.032 RESID 6 (A): -1.161 -1.394 0.483 0.163 1.895 0.351 RESID 7 (T): -5.960 0.062 -3.457 -1.842 0.145 -0.940 RESID 8 (D): -8.737 0.181 0.345 -2.551 -0.610 -0.683 RESID 9 (I): -1.128 -0.480 0.565 0.565 -1.236 0.327 RESID 10 (L): -1.772 0.054 0.802 -1.321 -1.531 1.041 RESID 11 (F): -2.812 -0.145 -0.639 -1.040 -0.197 0.661 RESID 12 (V): 2.926 0.186 -0.652 -0.222 -2.191 0.630 RESID 13 (G): 1.260 ----- -0.041 -0.231 ----- 0.764 RESID 14 (G): 0.350 ----- 1.662 0.884 ----- -0.019 RESID 15 (I): -11.668 -0.150 0.214 1.371 -1.595 -1.161 RESID 16 (D): 0.322 0.112 0.301 -0.687 -0.086 -0.392 RESID 17 (E): -0.152 -0.131 0.292 1.310 0.796 0.132 RESID 18 (T): -4.352 -0.268 1.340 1.179 0.604 0.887 RESID 19 (I): 5.852 -0.478 -0.309 0.550 -3.057 -0.124 RESID 20 (D): 3.570 -0.119 -1.126 -1.681 0.216 -0.262 RESID 21 (E): -3.483 -0.349 -0.425 0.827 -0.589 0.300 RESID 22 (K): 2.006 -0.172 -0.544 0.520 0.038 -0.299 RESID 23 (S): -1.476 0.027 1.286 0.696 0.065 0.149 RESID 24 (L): -2.664 0.007 -0.322 0.355 0.668 0.175 RESID 25 (Y): 2.039 -0.480 1.199 1.617 -0.406 1.377 RESID 26 (D): 1.022 -0.244 -0.493 -0.173 -1.018 0.712 RESID 27 (I): -4.560 0.094 -0.112 -1.683 0.584 -0.258 RESID 28 (F): -0.010 -0.233 2.893 3.379 -1.264 0.486 RESID 29 (S): 6.845 -0.243 0.240 1.559 -1.014 1.027 RESID 30 (S): -0.755 -0.359 -0.756 -0.247 -0.781 -0.816 RESID 31 (F): -5.964 -0.292 -1.992 -0.300 -0.698 -1.097 RESID 32 (G): -2.368 ----- -1.136 -0.294 ----- -0.304 RESID 33 (D): -10.315 -0.109 2.047 0.147 -1.570 -0.350 RESID 34 (I): 6.867 -0.220 -0.006 1.770 0.427 0.297 RESID 35 (R): 3.893 -0.145 -0.574 1.781 0.635 0.797 RESID 36 (N): -0.770 -0.075 -0.787 0.281 1.879 -0.389 RESID 37 (I): 1.576 0.398 -1.037 -0.925 -0.188 -0.443 RESID 38 (E): -2.477 -0.056 0.919 -1.290 0.902 0.296 RESID 39 (V): -0.599 ----- ----- 0.888 -0.772 0.661 RESID 40 (P): ----- -0.188 1.034 0.583 0.288 ----- RESID 41 (L): -1.501 0.101 2.511 -0.064 -1.690 0.387 RESID 42 (N): -0.838 -0.321 0.670 0.432 -0.728 0.101 RESID 43 (M): 0.437 -0.214 0.302 0.021 -0.466 -0.011 RESID 44 (T): 0.148 -0.182 -0.108 0.287 -0.545 0.580 RESID 45 (T): -3.793 -0.180 1.539 0.569 0.454 -0.035 RESID 46 (K): -5.953 -0.211 0.817 0.280 -1.813 0.312 RESID 47 (K): -2.713 0.110 -0.369 0.160 1.235 -0.198 RESID 48 (N): -3.289 -0.062 -1.493 0.769 -1.483 0.010 RESID 49 (R): 0.219 0.379 0.963 -0.807 4.495 0.166 RESID 50 (G): 2.133 ----- 0.190 0.207 ----- 0.208 RESID 51 (F): -2.226 0.724 -0.357 -0.689 1.854 -0.413 RESID 52 (A): -4.839 0.271 -0.667 -0.248 2.705 0.930 RESID 53 (F): -4.407 0.794 0.585 0.295 0.862 0.491 RESID 54 (V): 0.367 -0.169 -1.264 0.207 -0.216 0.592 RESID 55 (E): 0.615 0.453 0.356 -0.781 0.083 0.604 RESID 56 (Y): 3.823 0.015 -0.818 0.546 -0.294 1.423 RESID 57 (V): -1.702 -0.383 0.559 1.441 -0.325 -0.090 RESID 58 (E): 1.216 0.122 0.058 -1.670 -0.927 1.372 RESID 59 (V): 4.159 -0.457 0.633 0.798 -0.782 0.119 RESID 60 (D): -2.758 -0.154 0.437 -0.745 0.448 0.387 RESID 61 (D): 0.341 -0.059 -1.230 0.212 -0.673 -1.636 RESID 62 (A): 0.140 0.123 -7.649 -0.083 -0.039 -0.653 RESID 63 (K): -2.194 0.200 0.293 -0.230 0.945 0.065 RESID 64 (H): -0.078 0.056 ----- -0.953 -0.740 -0.014 RESID 65 (A): 1.472 -1.728 -0.121 0.102 0.958 0.681 RESID 66 (L): 1.625 -0.650 -0.326 2.028 -0.615 0.874 RESID 67 (Y): -3.594 -0.039 0.110 -1.752 -0.345 -0.048 RESID 68 (N): -2.652 -0.184 0.260 0.569 2.708 -0.286 RESID 69 (M): -0.211 0.216 0.957 -0.268 -1.293 0.758 RESID 70 (N): 0.786 -0.359 0.766 0.855 -0.108 -0.074 RESID 71 (N): 6.867 -0.200 -1.871 2.805 -0.448 0.497 RESID 72 (F): -0.420 -0.238 -0.437 0.312 1.313 0.015 RESID 73 (E): -1.120 -0.100 -1.096 1.443 -1.243 -0.233 RESID 74 (L): 4.890 0.189 0.089 -1.149 1.594 0.650 RESID 75 (N): 5.202 -0.205 0.096 0.242 -0.464 0.581 RESID 76 (G): -0.161 ----- 0.318 0.376 ----- 0.213 RESID 77 (K): 2.331 0.057 0.602 -0.815 0.355 0.103 RESID 78 (R): -0.995 -0.024 0.867 0.761 -0.586 0.060 RESID 79 (I): -3.672 0.365 0.101 -0.537 0.640 0.088 RESID 80 (H): -5.684 0.931 -0.976 -1.182 1.273 0.126 RESID 81 (V): -2.811 0.708 -1.592 -1.386 1.956 -0.208 RESID 82 (N): -3.581 -0.374 0.617 -0.298 0.444 0.358 RESID 83 (Y): -0.207 -0.084 1.751 1.408 -0.918 -0.216 RESID 84 (S): 0.012 0.141 2.101 1.139 -1.522 1.366 RESID 85 (K): 4.290 0.153 -0.020 1.342 0.510 0.295 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 86 Average Difference: 0.650 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 91 Average Difference: 0.050 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.346 ppm Count: 85 Average Difference: -0.011 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 87 Average Difference: -0.123 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 82 Average Difference: 0.040 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 86 Average Difference: -0.170 +/- 0.568 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 115.141 0.459 RESID -1 (S): HA 4.410 4.410 4.526 -0.116 RESID -1 (S): C 172.000 172.000 173.014 -1.014 RESID -1 (S): CA 58.200 58.200 59.142 -0.942 RESID -1 (S): CB 63.900 63.900 63.677 0.223 RESID -1 (S): H 8.670 8.670 8.572 0.098 RESID 0 (H): N 121.200 121.200 120.126 1.074 RESID 0 (H): HA 4.590 4.590 4.747 -0.157 RESID 0 (H): C 174.800 174.800 173.561 1.239 RESID 0 (H): CA 56.100 56.100 56.163 -0.063 RESID 0 (H): CB 29.900 29.900 31.288 -1.387 RESID 0 (H): H 8.730 8.730 8.084 0.646 RESID 1 (M): N 121.800 121.800 125.084 -3.284 RESID 1 (M): HA 4.370 4.370 4.866 -0.496 RESID 1 (M): C 176.300 176.300 174.615 1.685 RESID 1 (M): CA 55.700 55.700 54.890 0.810 RESID 1 (M): CB 32.800 32.800 33.174 -0.374 RESID 1 (M): H 8.450 8.450 8.341 0.109 RESID 2 (S): N 116.700 116.700 119.925 -3.225 RESID 2 (S): HA 4.370 4.370 4.822 -0.452 RESID 2 (S): C 174.200 174.200 174.392 -0.192 RESID 2 (S): CA 58.400 58.400 57.532 0.868 RESID 2 (S): CB 63.800 63.800 66.148 -2.348 RESID 2 (S): H 8.410 8.410 8.730 -0.320 RESID 3 (D): N 122.100 122.100 125.203 -3.103 RESID 3 (D): HA 4.550 4.550 4.551 -0.001 RESID 3 (D): C 176.100 176.100 176.232 -0.132 RESID 3 (D): CA 54.500 54.500 55.286 -0.786 RESID 3 (D): CB 41.200 41.200 41.287 -0.087 RESID 3 (D): H 8.340 8.340 8.914 -0.574 RESID 4 (N): N 119.100 119.100 117.601 1.499 RESID 4 (N): HA 4.580 4.580 4.267 0.313 RESID 4 (N): C 174.900 174.900 173.939 0.961 RESID 4 (N): CA 53.700 53.700 53.821 -0.121 RESID 4 (N): CB 38.900 38.900 37.185 1.715 RESID 4 (N): H 8.420 8.420 8.096 0.324 RESID 5 (N): N 118.400 118.400 119.591 -1.191 RESID 5 (N): HA 4.540 4.540 4.564 -0.024 RESID 5 (N): C 173.900 173.900 174.820 -0.920 RESID 5 (N): CA 53.200 53.200 52.530 0.670 RESID 5 (N): CB 38.700 38.700 38.547 0.153 RESID 5 (N): H 8.340 8.340 8.469 -0.129 RESID 6 (A): N 122.100 122.100 123.304 -1.204 RESID 6 (A): HA 2.740 2.740 4.253 -1.513 RESID 6 (A): C 177.000 177.000 176.637 0.363 RESID 6 (A): CA 52.300 52.300 53.123 -0.824 RESID 6 (A): CB 20.000 20.000 19.137 0.863 RESID 6 (A): H 7.590 7.590 7.399 0.191 RESID 7 (T): N 112.700 112.700 118.290 -5.590 RESID 7 (T): HA 4.390 4.390 4.620 -0.230 RESID 7 (T): C 171.700 171.700 174.412 -2.712 RESID 7 (T): CA 59.800 59.800 61.058 -1.258 RESID 7 (T): CB 70.600 70.600 71.295 -0.695 RESID 7 (T): H 6.840 6.840 8.230 -1.390 RESID 8 (D): N 114.600 114.600 120.849 -6.249 RESID 8 (D): HA 4.490 4.490 4.369 0.121 RESID 8 (D): C 174.300 174.300 174.551 -0.251 RESID 8 (D): CA 53.500 53.500 55.741 -2.241 RESID 8 (D): CB 39.800 39.800 40.561 -0.761 RESID 8 (D): H 8.170 8.170 8.766 -0.596 RESID 9 (I): N 117.800 117.800 118.706 -0.906 RESID 9 (I): HA 4.810 4.810 5.072 -0.262 RESID 9 (I): C 174.700 174.700 174.443 0.257 RESID 9 (I): CA 60.600 60.600 60.332 0.268 RESID 9 (I): CB 40.300 40.300 40.840 -0.541 RESID 9 (I): H 7.890 7.890 7.428 0.462 RESID 10 (L): N 125.300 125.300 126.353 -1.053 RESID 10 (L): HA 4.960 4.960 4.733 0.227 RESID 10 (L): C 176.100 176.100 175.262 0.838 RESID 10 (L): CA 52.900 52.900 54.002 -1.101 RESID 10 (L): CB 43.100 43.100 44.574 -1.474 RESID 10 (L): H 9.370 9.370 8.285 1.085 RESID 11 (F): N 124.300 124.300 127.043 -2.743 RESID 11 (F): HA 4.670 4.670 4.560 0.110 RESID 11 (F): C 173.400 173.400 173.908 -0.508 RESID 11 (F): CA 57.000 57.000 57.325 -0.325 RESID 11 (F): CB 40.700 40.700 39.685 1.015 RESID 11 (F): H 9.310 9.310 8.121 1.189 RESID 12 (V): N 128.300 128.300 125.311 2.989 RESID 12 (V): HA 4.420 4.420 4.932 -0.512 RESID 12 (V): C 173.900 173.900 174.952 -1.052 RESID 12 (V): CA 60.200 60.200 59.562 0.638 RESID 12 (V): CB 33.100 33.100 32.103 0.997 RESID 12 (V): H 8.380 8.380 7.561 0.819 RESID 13 (G): N 111.800 111.800 111.874 -0.074 RESID 13 (G): C 173.800 173.800 172.992 0.808 RESID 13 (G): CA 43.400 43.400 43.361 0.039 RESID 13 (G): H 9.150 9.150 7.522 1.628 RESID 14 (G): N 107.600 107.600 107.469 0.131 RESID 14 (G): C 175.400 175.400 173.938 1.462 RESID 14 (G): CA 45.800 45.800 44.943 0.857 RESID 14 (G): H 8.260 8.260 8.002 0.258 RESID 15 (I): N 111.100 111.100 116.423 -5.323 RESID 15 (I): HA 4.040 4.040 4.368 -0.328 RESID 15 (I): C 175.500 175.500 174.646 0.854 RESID 15 (I): CA 60.500 60.500 58.933 1.567 RESID 15 (I): CB 38.500 38.500 39.483 -0.983 RESID 15 (I): H 6.930 6.930 7.224 -0.294 RESID 16 (D): N 122.800 122.800 121.751 1.049 RESID 16 (D): HA 4.580 4.580 4.617 -0.037 RESID 16 (D): C 177.200 177.200 176.607 0.593 RESID 16 (D): CA 53.700 53.700 53.356 0.344 RESID 16 (D): CB 42.500 42.500 42.754 -0.254 RESID 16 (D): H 8.320 8.320 8.528 -0.208 RESID 17 (E): N 119.600 119.600 121.134 -1.534 RESID 17 (E): HA 4.140 4.140 4.192 -0.052 RESID 17 (E): C 176.800 176.800 176.359 0.441 RESID 17 (E): CA 58.600 58.600 57.226 1.374 RESID 17 (E): CB 29.800 29.800 28.721 1.079 RESID 17 (E): H 8.830 8.830 8.813 0.017 RESID 18 (T): N 111.300 111.300 114.478 -3.178 RESID 18 (T): HA 4.250 4.250 4.495 -0.245 RESID 18 (T): C 175.200 175.200 174.811 0.389 RESID 18 (T): CA 62.600 62.600 61.768 0.832 RESID 18 (T): CB 69.600 69.600 69.703 -0.103 RESID 18 (T): H 8.740 8.740 7.750 0.990 RESID 19 (I): N 123.300 123.300 120.146 3.154 RESID 19 (I): HA 3.880 3.880 4.293 -0.413 RESID 19 (I): C 174.300 174.300 174.367 -0.067 RESID 19 (I): CA 59.900 59.900 58.983 0.917 RESID 19 (I): CB 35.600 35.600 38.498 -2.898 RESID 19 (I): H 7.220 7.220 7.504 -0.284 RESID 20 (D): N 125.600 125.600 123.767 1.833 RESID 20 (D): HA 4.640 4.640 4.806 -0.166 RESID 20 (D): C 175.300 175.300 177.108 -1.808 RESID 20 (D): CA 51.500 51.500 53.037 -1.537 RESID 20 (D): CB 43.000 43.000 43.457 -0.457 RESID 20 (D): H 7.790 7.790 8.502 -0.712 RESID 21 (E): N 118.400 118.400 121.340 -2.940 RESID 21 (E): HA 3.630 3.630 3.965 -0.335 RESID 21 (E): C 177.900 177.900 178.141 -0.241 RESID 21 (E): CA 60.900 60.900 59.983 0.917 RESID 21 (E): CB 29.200 29.200 29.629 -0.429 RESID 21 (E): H 9.220 9.220 8.813 0.407 RESID 22 (K): N 119.700 119.700 117.331 2.369 RESID 22 (K): HA 4.060 4.060 3.993 0.067 RESID 22 (K): C 178.500 178.500 178.642 -0.142 RESID 22 (K): CA 59.300 59.300 59.030 0.270 RESID 22 (K): CB 31.800 31.800 31.305 0.495 RESID 22 (K): H 8.040 8.040 8.377 -0.337 RESID 23 (S): N 114.900 114.900 115.868 -0.968 RESID 23 (S): HA 4.300 4.300 4.307 -0.007 RESID 23 (S): C 177.600 177.600 176.160 1.440 RESID 23 (S): CA 61.800 61.800 61.412 0.388 RESID 23 (S): CB 62.900 62.900 62.360 0.540 RESID 23 (S): H 8.240 8.240 8.447 -0.207 RESID 24 (L): N 118.800 118.800 121.150 -2.350 RESID 24 (L): HA 4.180 4.180 4.337 -0.157 RESID 24 (L): C 178.700 178.700 178.296 0.404 RESID 24 (L): CA 57.300 57.300 56.313 0.987 RESID 24 (L): CB 42.100 42.100 41.661 0.439 RESID 24 (L): H 7.750 7.750 7.435 0.315 RESID 25 (Y): N 123.200 123.200 121.108 2.092 RESID 25 (Y): HA 3.630 3.630 4.188 -0.558 RESID 25 (Y): C 178.600 178.600 176.628 1.972 RESID 25 (Y): CA 63.200 63.200 61.225 1.975 RESID 25 (Y): CB 38.200 38.200 39.072 -0.872 RESID 25 (Y): H 8.970 8.970 7.467 1.503 RESID 26 (D): N 119.800 119.800 117.696 2.104 RESID 26 (D): HA 4.270 4.270 4.593 -0.323 RESID 26 (D): C 177.900 177.900 177.850 0.050 RESID 26 (D): CA 57.700 57.700 57.620 0.081 RESID 26 (D): CB 40.000 40.000 41.353 -1.353 RESID 26 (D): H 8.510 8.510 7.882 0.628 RESID 27 (I): N 114.700 114.700 118.629 -3.929 RESID 27 (I): HA 3.960 3.960 3.884 0.076 RESID 27 (I): C 177.700 177.700 177.518 0.182 RESID 27 (I): CA 63.300 63.300 64.625 -1.325 RESID 27 (I): CB 39.000 39.000 38.428 0.572 RESID 27 (I): H 7.320 7.320 7.615 -0.295 RESID 28 (F): N 116.900 116.900 117.105 -0.205 RESID 28 (F): HA 4.370 4.370 4.451 -0.081 RESID 28 (F): C 179.900 179.900 176.627 3.273 RESID 28 (F): CA 62.300 62.300 59.311 2.989 RESID 28 (F): CB 37.300 37.300 38.761 -1.461 RESID 28 (F): H 8.650 8.650 8.287 0.363 RESID 29 (S): N 120.100 120.100 111.670 8.430 RESID 29 (S): HA 4.410 4.410 4.496 -0.086 RESID 29 (S): C 175.600 175.600 175.547 0.053 RESID 29 (S): CA 61.300 61.300 59.136 2.164 RESID 29 (S): CB 62.200 62.200 63.028 -0.828 RESID 29 (S): H 8.880 8.880 7.699 1.181 RESID 30 (S): N 116.200 116.200 117.209 -1.009 RESID 30 (S): HA 3.940 3.940 4.301 -0.361 RESID 30 (S): C 174.900 174.900 175.671 -0.771 RESID 30 (S): CA 60.400 60.400 60.673 -0.273 RESID 30 (S): CB 62.400 62.400 63.279 -0.879 RESID 30 (S): H 7.270 7.270 7.929 -0.659 RESID 31 (F): N 115.600 115.600 121.744 -6.144 RESID 31 (F): HA 4.280 4.280 4.565 -0.285 RESID 31 (F): C 174.100 174.100 176.275 -2.175 RESID 31 (F): CA 58.900 58.900 59.240 -0.340 RESID 31 (F): CB 39.300 39.300 40.122 -0.822 RESID 31 (F): H 6.980 6.980 8.041 -1.061 RESID 32 (G): N 104.900 104.900 106.649 -1.749 RESID 32 (G): C 171.600 171.600 172.408 -0.808 RESID 32 (G): CA 44.300 44.300 44.475 -0.175 RESID 32 (G): H 7.300 7.300 7.582 -0.282 RESID 33 (D): N 116.100 116.100 124.826 -8.726 RESID 33 (D): HA 4.510 4.510 4.313 0.197 RESID 33 (D): C 176.800 176.800 174.590 2.210 RESID 33 (D): CA 55.400 55.400 55.312 0.088 RESID 33 (D): CB 40.600 40.600 42.429 -1.829 RESID 33 (D): H 8.120 8.120 8.363 -0.243 RESID 34 (I): N 126.400 126.400 118.665 7.735 RESID 34 (I): HA 3.850 3.850 4.103 -0.253 RESID 34 (I): C 176.200 176.200 176.489 -0.289 RESID 34 (I): CA 60.200 60.200 58.478 1.722 RESID 34 (I): CB 39.900 39.900 39.775 0.125 RESID 34 (I): H 8.670 8.670 7.979 0.691 RESID 35 (R): N 128.900 128.900 126.735 2.165 RESID 35 (R): HA 4.160 4.160 4.267 -0.107 RESID 35 (R): C 175.600 175.600 175.811 -0.211 RESID 35 (R): CA 57.500 57.500 57.735 -0.235 RESID 35 (R): CB 31.700 31.700 31.229 0.471 RESID 35 (R): H 9.320 9.320 8.592 0.728 RESID 36 (N): N 114.300 114.300 114.195 0.105 RESID 36 (N): HA 4.710 4.710 4.821 -0.111 RESID 36 (N): C 172.000 172.000 172.895 -0.895 RESID 36 (N): CA 53.500 53.500 53.072 0.428 RESID 36 (N): CB 42.600 42.600 40.595 2.005 RESID 36 (N): H 7.620 7.620 8.007 -0.387 RESID 37 (I): N 122.700 122.700 120.577 2.123 RESID 37 (I): HA 4.770 4.770 4.292 0.478 RESID 37 (I): C 173.300 173.300 174.213 -0.913 RESID 37 (I): CA 60.600 60.600 61.922 -1.321 RESID 37 (I): CB 41.200 41.200 41.664 -0.464 RESID 37 (I): H 8.030 8.030 8.488 -0.458 RESID 38 (E): N 126.700 126.700 129.296 -2.596 RESID 38 (E): HA 4.660 4.660 4.701 -0.041 RESID 38 (E): C 174.800 174.800 174.261 0.539 RESID 38 (E): CA 54.400 54.400 55.695 -1.295 RESID 38 (E): CB 33.400 33.400 31.442 1.958 RESID 38 (E): H 8.870 8.870 8.522 0.348 RESID 39 (V): N 126.400 126.400 126.225 0.175 RESID 39 (V): CA 58.700 58.700 57.848 0.852 RESID 39 (V): CB 32.600 32.600 33.636 -1.036 RESID 39 (V): H 8.970 8.970 8.294 0.676 RESID 40 (P): HA 4.230 4.230 4.502 -0.272 RESID 40 (P): C 176.300 176.300 175.228 1.072 RESID 40 (P): CA 63.300 63.300 62.641 0.659 RESID 40 (P): CB 32.500 32.500 32.385 0.115 RESID 41 (L): N 120.700 120.700 122.077 -1.377 RESID 41 (L): HA 4.520 4.520 4.735 -0.215 RESID 41 (L): C 177.900 177.900 175.975 1.925 RESID 41 (L): CA 53.100 53.100 53.646 -0.546 RESID 41 (L): CB 44.300 44.300 45.812 -1.512 RESID 41 (L): H 8.520 8.520 8.165 0.355 RESID 42 (N): N 121.400 121.400 121.498 -0.098 RESID 42 (N): HA 4.560 4.560 4.971 -0.411 RESID 42 (N): C 176.700 176.700 176.179 0.521 RESID 42 (N): CA 52.900 52.900 52.260 0.640 RESID 42 (N): CB 39.000 39.000 40.736 -1.736 RESID 42 (N): H 8.740 8.740 8.417 0.323 RESID 43 (M): N 125.500 125.500 122.469 3.031 RESID 43 (M): HA 4.210 4.210 4.439 -0.229 RESID 43 (M): C 177.200 177.200 176.290 0.910 RESID 43 (M): CA 57.100 57.100 57.420 -0.321 RESID 43 (M): CB 31.600 31.600 32.794 -1.194 RESID 43 (M): H 9.080 9.080 8.793 0.287 RESID 44 (T): N 114.400 114.400 113.331 1.069 RESID 44 (T): HA 4.160 4.160 4.330 -0.170 RESID 44 (T): C 175.900 175.900 175.616 0.284 RESID 44 (T): CA 65.200 65.200 64.505 0.695 RESID 44 (T): CB 68.700 68.700 69.099 -0.399 RESID 44 (T): H 8.590 8.590 7.881 0.709 RESID 45 (T): N 110.300 110.300 113.898 -3.598 RESID 45 (T): HA 4.160 4.160 4.428 -0.268 RESID 45 (T): C 175.500 175.500 173.828 1.672 RESID 45 (T): CA 62.000 62.000 61.484 0.516 RESID 45 (T): CB 70.000 70.000 69.475 0.525 RESID 45 (T): H 7.610 7.610 7.745 -0.135 RESID 46 (K): N 115.700 115.700 120.341 -4.641 RESID 46 (K): HA 3.720 3.720 3.877 -0.157 RESID 46 (K): C 174.600 174.600 174.675 -0.075 RESID 46 (K): CA 57.600 57.600 57.395 0.205 RESID 46 (K): CB 28.900 28.900 30.809 -1.909 RESID 46 (K): H 8.460 8.460 7.923 0.537 RESID 47 (K): N 117.100 117.100 116.482 0.618 RESID 47 (K): HA 4.680 4.680 4.171 0.509 RESID 47 (K): C 176.300 176.300 177.264 -0.964 RESID 47 (K): CA 54.000 54.000 56.336 -2.336 RESID 47 (K): CB 35.100 35.100 32.605 2.495 RESID 47 (K): H 7.610 7.610 7.978 -0.368 RESID 48 (N): N 117.700 117.700 119.558 -1.858 RESID 48 (N): HA 4.700 4.700 4.773 -0.073 RESID 48 (N): C 174.000 174.000 175.359 -1.359 RESID 48 (N): CA 53.600 53.600 52.365 1.235 RESID 48 (N): CB 37.700 37.700 38.798 -1.098 RESID 48 (N): H 8.740 8.740 8.813 -0.073 RESID 49 (R): N 116.800 116.800 116.826 -0.026 RESID 49 (R): HA 4.350 4.350 4.095 0.255 RESID 49 (R): C 177.500 177.500 176.262 1.238 RESID 49 (R): CA 55.600 55.600 56.599 -1.000 RESID 49 (R): CB 31.600 31.600 27.324 4.276 RESID 49 (R): H 8.530 8.530 8.050 0.480 RESID 50 (G): N 108.300 108.300 104.691 3.609 RESID 50 (G): C 173.500 173.500 173.221 0.279 RESID 50 (G): CA 45.800 45.800 45.424 0.376 RESID 50 (G): H 8.900 8.900 8.809 0.091 RESID 51 (F): N 113.900 113.900 116.481 -2.581 RESID 51 (F): HA 5.470 5.470 4.741 0.729 RESID 51 (F): C 172.000 172.000 172.300 -0.300 RESID 51 (F): CA 55.000 55.000 56.134 -1.134 RESID 51 (F): CB 42.700 42.700 41.178 1.522 RESID 51 (F): H 6.910 6.910 7.381 -0.471 RESID 52 (A): N 120.500 120.500 125.764 -5.264 RESID 52 (A): HA 4.630 4.630 4.333 0.296 RESID 52 (A): C 173.900 173.900 174.467 -0.567 RESID 52 (A): CA 50.200 50.200 50.714 -0.514 RESID 52 (A): CB 25.100 25.100 21.837 3.263 RESID 52 (A): H 8.810 8.810 7.336 1.474 RESID 53 (F): N 115.000 115.000 118.687 -3.687 RESID 53 (F): HA 5.660 5.660 4.774 0.886 RESID 53 (F): C 175.600 175.600 174.958 0.642 RESID 53 (F): CA 56.200 56.200 57.390 -1.190 RESID 53 (F): CB 42.400 42.400 42.252 0.148 RESID 53 (F): H 8.730 8.730 8.693 0.037 RESID 54 (V): N 122.300 122.300 121.913 0.387 RESID 54 (V): HA 4.100 4.100 4.256 -0.156 RESID 54 (V): C 173.000 173.000 174.126 -1.126 RESID 54 (V): CA 61.700 61.700 61.596 0.104 RESID 54 (V): CB 34.400 34.400 34.587 -0.187 RESID 54 (V): H 9.060 9.060 8.470 0.590 RESID 55 (E): N 127.300 127.300 126.290 1.010 RESID 55 (E): HA 5.160 5.160 4.814 0.346 RESID 55 (E): C 175.900 175.900 175.687 0.213 RESID 55 (E): CA 54.000 54.000 54.763 -0.763 RESID 55 (E): CB 31.700 31.700 32.042 -0.342 RESID 55 (E): H 8.860 8.860 8.182 0.678 RESID 56 (Y): N 127.500 127.500 122.850 4.650 RESID 56 (Y): HA 4.520 4.520 4.498 0.022 RESID 56 (Y): C 175.000 175.000 175.877 -0.877 RESID 56 (Y): CA 59.700 59.700 59.220 0.480 RESID 56 (Y): CB 40.200 40.200 40.878 -0.678 RESID 56 (Y): H 9.470 9.470 7.940 1.530 RESID 57 (V): N 119.200 119.200 118.813 0.387 RESID 57 (V): HA 3.570 3.570 4.015 -0.445 RESID 57 (V): C 177.000 177.000 175.429 1.571 RESID 57 (V): CA 66.300 66.300 63.885 2.415 RESID 57 (V): CB 32.000 32.000 32.540 -0.540 RESID 57 (V): H 7.800 7.800 8.103 -0.303 RESID 58 (E): N 118.500 118.500 119.190 -0.690 RESID 58 (E): HA 4.780 4.780 4.600 0.180 RESID 58 (E): C 177.500 177.500 176.388 1.112 RESID 58 (E): CA 53.800 53.800 55.072 -1.272 RESID 58 (E): CB 30.500 30.500 30.823 -0.323 RESID 58 (E): H 9.530 9.530 8.063 1.467 RESID 59 (V): N 125.200 125.200 124.656 0.544 RESID 59 (V): HA 3.530 3.530 3.866 -0.336 RESID 59 (V): C 177.600 177.600 177.039 0.561 RESID 59 (V): CA 66.100 66.100 65.134 0.966 RESID 59 (V): CB 31.700 31.700 32.231 -0.531 RESID 59 (V): H 8.650 8.650 8.671 -0.021 RESID 60 (D): N 118.500 118.500 119.610 -1.110 RESID 60 (D): HA 4.220 4.220 4.484 -0.264 RESID 60 (D): C 178.300 178.300 177.790 0.510 RESID 60 (D): CA 57.600 57.600 57.643 -0.043 RESID 60 (D): CB 40.500 40.500 40.349 0.152 RESID 60 (D): H 8.970 8.970 8.591 0.379 RESID 61 (D): N 119.900 119.900 120.131 -0.231 RESID 61 (D): HA 4.360 4.360 4.407 -0.047 RESID 61 (D): C 176.800 176.800 178.426 -1.626 RESID 61 (D): CA 56.900 56.900 57.529 -0.629 RESID 61 (D): CB 39.800 39.800 40.470 -0.670 RESID 61 (D): H 6.920 6.920 8.578 -1.658 RESID 62 (A): N 122.700 122.700 122.864 -0.164 RESID 62 (A): HA 3.380 3.380 3.144 0.236 RESID 62 (A): C 171.600 171.600 179.135 -7.535 RESID 62 (A): CA 55.100 55.100 55.150 -0.050 RESID 62 (A): CB 18.200 18.200 18.364 -0.164 RESID 62 (A): H 6.910 6.910 7.936 -1.026 RESID 63 (K): N 116.200 116.200 117.865 -1.665 RESID 63 (K): HA 4.190 4.190 3.863 0.327 RESID 63 (K): C 179.200 179.200 179.187 0.013 RESID 63 (K): CA 59.300 59.300 59.598 -0.298 RESID 63 (K): CB 32.600 32.600 32.283 0.317 RESID 63 (K): H 8.020 8.020 7.409 0.611 RESID 64 (H): N 117.400 117.400 117.427 -0.027 RESID 64 (H): HA 4.310 4.310 4.296 0.014 RESID 64 (H): CA 58.000 58.000 58.724 -0.724 RESID 64 (H): CB 29.100 29.100 29.832 -0.732 RESID 64 (H): H 7.460 7.460 7.633 -0.173 RESID 65 (A): N 123.700 123.700 122.162 1.538 RESID 65 (A): HA 2.170 2.170 3.828 -1.658 RESID 65 (A): C 178.700 178.700 178.748 -0.048 RESID 65 (A): CA 54.800 54.800 54.742 0.058 RESID 65 (A): CB 19.400 19.400 18.277 1.123 RESID 65 (A): H 8.190 8.190 7.756 0.434 RESID 66 (L): N 119.800 119.800 117.704 2.096 RESID 66 (L): HA 3.430 3.430 4.005 -0.575 RESID 66 (L): C 178.700 178.700 178.762 -0.062 RESID 66 (L): CA 59.700 59.700 57.500 2.200 RESID 66 (L): CB 41.100 41.100 41.593 -0.493 RESID 66 (L): H 8.340 8.340 7.317 1.023 RESID 67 (Y): N 116.200 116.200 119.944 -3.744 RESID 67 (Y): HA 4.010 4.010 4.100 -0.090 RESID 67 (Y): C 177.700 177.700 177.656 0.044 RESID 67 (Y): CA 60.500 60.500 62.147 -1.647 RESID 67 (Y): CB 38.100 38.100 38.505 -0.405 RESID 67 (Y): H 7.760 7.760 7.670 0.090 RESID 68 (N): N 113.900 113.900 115.522 -1.622 RESID 68 (N): HA 4.430 4.430 4.568 -0.138 RESID 68 (N): C 176.400 176.400 175.887 0.513 RESID 68 (N): CA 55.600 55.600 54.580 1.020 RESID 68 (N): CB 41.400 41.400 38.569 2.831 RESID 68 (N): H 7.480 7.480 7.781 -0.301 RESID 69 (M): N 114.900 114.900 115.779 -0.879 RESID 69 (M): HA 4.760 4.760 4.560 0.200 RESID 69 (M): C 177.000 177.000 176.835 0.165 RESID 69 (M): CA 53.500 53.500 54.035 -0.535 RESID 69 (M): CB 31.100 31.100 32.716 -1.616 RESID 69 (M): H 8.310 8.310 7.501 0.809 RESID 70 (N): N 117.700 117.700 120.108 -2.408 RESID 70 (N): HA 4.370 4.370 4.455 -0.085 RESID 70 (N): C 176.400 176.400 175.566 0.834 RESID 70 (N): CA 56.100 56.100 55.931 0.169 RESID 70 (N): CB 38.700 38.700 37.445 1.255 RESID 70 (N): H 7.660 7.660 8.059 -0.399 RESID 71 (N): N 121.500 121.500 115.908 5.592 RESID 71 (N): HA 4.510 4.510 4.657 -0.147 RESID 71 (N): C 173.300 173.300 174.505 -1.205 RESID 71 (N): CA 55.800 55.800 52.668 3.132 RESID 71 (N): CB 38.200 38.200 38.451 -0.251 RESID 71 (N): H 8.600 8.600 8.137 0.463 RESID 72 (F): N 122.300 122.300 123.138 -0.838 RESID 72 (F): HA 4.190 4.190 4.450 -0.260 RESID 72 (F): C 174.100 174.100 174.341 -0.241 RESID 72 (F): CA 58.700 58.700 57.682 1.018 RESID 72 (F): CB 41.300 41.300 40.250 1.050 RESID 72 (F): H 7.870 7.870 7.498 0.372 RESID 73 (E): N 126.100 126.100 127.480 -1.380 RESID 73 (E): HA 4.230 4.230 4.284 -0.054 RESID 73 (E): C 173.000 173.000 174.341 -1.341 RESID 73 (E): CA 55.600 55.600 54.193 1.407 RESID 73 (E): CB 30.300 30.300 30.917 -0.617 RESID 73 (E): H 7.690 7.690 8.215 -0.525 RESID 74 (L): N 128.900 128.900 124.214 4.686 RESID 74 (L): HA 4.520 4.520 4.275 0.245 RESID 74 (L): C 175.500 175.500 175.766 -0.266 RESID 74 (L): CA 53.300 53.300 54.626 -1.326 RESID 74 (L): CB 44.600 44.600 43.070 1.530 RESID 74 (L): H 8.620 8.620 8.333 0.287 RESID 75 (N): N 126.800 126.800 122.015 4.785 RESID 75 (N): HA 4.210 4.210 4.478 -0.268 RESID 75 (N): C 175.600 175.600 175.720 -0.120 RESID 75 (N): CA 53.900 53.900 53.578 0.322 RESID 75 (N): CB 36.900 36.900 37.578 -0.678 RESID 75 (N): H 9.520 9.520 8.893 0.627 RESID 76 (G): N 102.300 102.300 101.092 1.208 RESID 76 (G): C 173.600 173.600 173.324 0.276 RESID 76 (G): CA 45.300 45.300 45.176 0.124 RESID 76 (G): H 8.500 8.500 8.461 0.039 RESID 77 (K): N 120.800 120.800 118.461 2.339 RESID 77 (K): HA 4.570 4.570 4.527 0.043 RESID 77 (K): C 175.100 175.100 174.536 0.564 RESID 77 (K): CA 54.200 54.200 54.325 -0.125 RESID 77 (K): CB 34.500 34.500 34.643 -0.143 RESID 77 (K): H 7.580 7.580 7.356 0.224 RESID 78 (R): N 123.300 123.300 124.491 -1.191 RESID 78 (R): HA 4.480 4.480 4.555 -0.075 RESID 78 (R): C 176.600 176.600 175.694 0.906 RESID 78 (R): CA 55.300 55.300 54.446 0.854 RESID 78 (R): CB 30.300 30.300 30.602 -0.303 RESID 78 (R): H 8.580 8.580 8.486 0.094 RESID 79 (I): N 120.100 120.100 124.016 -3.916 RESID 79 (I): HA 4.700 4.700 4.471 0.229 RESID 79 (I): C 175.200 175.200 175.690 -0.490 RESID 79 (I): CA 60.000 60.000 60.488 -0.488 RESID 79 (I): CB 39.400 39.400 38.491 0.909 RESID 79 (I): H 8.450 8.450 8.438 0.012 RESID 80 (H): N 119.900 119.900 122.547 -2.647 RESID 80 (H): HA 5.190 5.190 4.857 0.333 RESID 80 (H): C 173.600 173.600 173.936 -0.336 RESID 80 (H): CA 53.800 53.800 54.762 -0.962 RESID 80 (H): CB 31.300 31.300 30.200 1.100 RESID 80 (H): H 8.580 8.580 7.729 0.851 RESID 81 (V): N 123.800 123.800 125.964 -2.164 RESID 81 (V): HA 5.280 5.280 4.821 0.459 RESID 81 (V): C 173.600 173.600 175.248 -1.648 RESID 81 (V): CA 60.200 60.200 61.015 -0.815 RESID 81 (V): CB 35.000 35.000 33.144 1.856 RESID 81 (V): H 8.650 8.650 8.496 0.154 RESID 82 (N): N 121.100 121.100 124.013 -2.913 RESID 82 (N): HA 4.750 4.750 5.120 -0.370 RESID 82 (N): C 174.000 174.000 173.467 0.533 RESID 82 (N): CA 51.900 51.900 51.762 0.138 RESID 82 (N): CB 42.900 42.900 40.791 2.108 RESID 82 (N): H 8.890 8.890 8.229 0.661 RESID 83 (Y): N 120.400 120.400 118.576 1.824 RESID 83 (Y): HA 4.800 4.800 4.772 0.028 RESID 83 (Y): C 177.100 177.100 176.145 0.955 RESID 83 (Y): CA 59.400 59.400 58.972 0.428 RESID 83 (Y): CB 38.700 38.700 40.345 -1.645 RESID 83 (Y): H 8.480 8.480 7.877 0.603 RESID 84 (S): N 118.000 118.000 116.680 1.320 RESID 84 (S): HA 4.520 4.520 4.630 -0.110 RESID 84 (S): C 174.100 174.100 172.633 1.467 RESID 84 (S): CA 57.700 57.700 57.699 0.001 RESID 84 (S): CB 64.300 64.300 65.816 -1.516 RESID 84 (S): H 9.040 9.040 8.750 0.290 RESID 85 (K): N 125.300 125.300 122.819 2.481 RESID 85 (K): HA 4.440 4.440 4.685 -0.245 RESID 85 (K): C 175.600 175.600 175.555 0.045 RESID 85 (K): CA 56.300 56.300 55.461 0.839 RESID 85 (K): CB 33.700 33.700 34.331 -0.631 RESID 85 (K): H 8.410 8.410 8.310 0.100 N HA C CA CB H RESID 0 (H): 1.074 -0.157 1.239 -0.063 -1.387 0.646 RESID 1 (M): -3.284 -0.496 1.685 0.810 -0.374 0.109 RESID 2 (S): -3.225 -0.452 -0.192 0.868 -2.348 -0.320 RESID 3 (D): -3.103 -0.001 -0.132 -0.786 -0.087 -0.574 RESID 4 (N): 1.499 0.313 0.961 -0.121 1.715 0.324 RESID 5 (N): -1.191 -0.024 -0.920 0.670 0.153 -0.129 RESID 6 (A): -1.204 -1.513 0.363 -0.824 0.863 0.191 RESID 7 (T): -5.590 -0.230 -2.712 -1.258 -0.695 -1.390 RESID 8 (D): -6.249 0.121 -0.251 -2.241 -0.761 -0.596 RESID 9 (I): -0.906 -0.262 0.257 0.268 -0.541 0.462 RESID 10 (L): -1.053 0.227 0.838 -1.101 -1.474 1.085 RESID 11 (F): -2.743 0.110 -0.508 -0.325 1.015 1.189 RESID 12 (V): 2.989 -0.512 -1.052 0.638 0.997 0.819 RESID 13 (G): -0.074 ----- 0.808 0.039 ----- 1.628 RESID 14 (G): 0.131 ----- 1.462 0.857 ----- 0.258 RESID 15 (I): -5.323 -0.328 0.854 1.567 -0.983 -0.294 RESID 16 (D): 1.049 -0.037 0.593 0.344 -0.254 -0.208 RESID 17 (E): -1.534 -0.052 0.441 1.374 1.079 0.017 RESID 18 (T): -3.178 -0.245 0.389 0.832 -0.103 0.990 RESID 19 (I): 3.154 -0.413 -0.067 0.917 -2.898 -0.284 RESID 20 (D): 1.833 -0.166 -1.808 -1.537 -0.457 -0.712 RESID 21 (E): -2.940 -0.335 -0.241 0.917 -0.429 0.407 RESID 22 (K): 2.369 0.067 -0.142 0.270 0.495 -0.337 RESID 23 (S): -0.968 -0.007 1.440 0.388 0.540 -0.207 RESID 24 (L): -2.350 -0.157 0.404 0.987 0.439 0.315 RESID 25 (Y): 2.092 -0.558 1.972 1.975 -0.872 1.503 RESID 26 (D): 2.104 -0.323 0.050 0.081 -1.353 0.628 RESID 27 (I): -3.929 0.076 0.182 -1.325 0.572 -0.295 RESID 28 (F): -0.205 -0.081 3.273 2.989 -1.461 0.363 RESID 29 (S): 8.430 -0.086 0.053 2.164 -0.828 1.181 RESID 30 (S): -1.009 -0.361 -0.771 -0.273 -0.879 -0.659 RESID 31 (F): -6.144 -0.285 -2.175 -0.340 -0.822 -1.061 RESID 32 (G): -1.749 ----- -0.808 -0.175 ----- -0.282 RESID 33 (D): -8.726 0.197 2.210 0.088 -1.829 -0.243 RESID 34 (I): 7.735 -0.253 -0.289 1.722 0.125 0.691 RESID 35 (R): 2.165 -0.107 -0.211 -0.235 0.471 0.728 RESID 36 (N): 0.105 -0.111 -0.895 0.428 2.005 -0.387 RESID 37 (I): 2.123 0.478 -0.913 -1.321 -0.464 -0.458 RESID 38 (E): -2.596 -0.041 0.539 -1.295 1.958 0.348 RESID 39 (V): 0.175 ----- ----- 0.852 -1.036 0.676 RESID 40 (P): ----- -0.272 1.072 0.659 0.115 ----- RESID 41 (L): -1.377 -0.215 1.925 -0.546 -1.512 0.355 RESID 42 (N): -0.098 -0.411 0.521 0.640 -1.736 0.323 RESID 43 (M): 3.031 -0.229 0.910 -0.321 -1.194 0.287 RESID 44 (T): 1.069 -0.170 0.284 0.695 -0.399 0.709 RESID 45 (T): -3.598 -0.268 1.672 0.516 0.525 -0.135 RESID 46 (K): -4.641 -0.157 -0.075 0.205 -1.909 0.537 RESID 47 (K): 0.618 0.509 -0.964 -2.336 2.495 -0.368 RESID 48 (N): -1.858 -0.073 -1.359 1.235 -1.098 -0.073 RESID 49 (R): -0.026 0.255 1.238 -1.000 4.276 0.480 RESID 50 (G): 3.609 ----- 0.279 0.376 ----- 0.091 RESID 51 (F): -2.581 0.729 -0.300 -1.134 1.522 -0.471 RESID 52 (A): -5.264 0.296 -0.567 -0.514 3.263 1.474 RESID 53 (F): -3.687 0.886 0.642 -1.190 0.148 0.037 RESID 54 (V): 0.387 -0.156 -1.126 0.104 -0.187 0.590 RESID 55 (E): 1.010 0.346 0.213 -0.763 -0.342 0.678 RESID 56 (Y): 4.650 0.022 -0.877 0.480 -0.678 1.530 RESID 57 (V): 0.387 -0.445 1.571 2.415 -0.540 -0.303 RESID 58 (E): -0.690 0.180 1.112 -1.272 -0.323 1.467 RESID 59 (V): 0.544 -0.336 0.561 0.966 -0.531 -0.021 RESID 60 (D): -1.110 -0.264 0.510 -0.043 0.152 0.379 RESID 61 (D): -0.231 -0.047 -1.626 -0.629 -0.670 -1.658 RESID 62 (A): -0.164 0.236 -7.535 -0.050 -0.164 -1.026 RESID 63 (K): -1.665 0.327 0.013 -0.298 0.317 0.611 RESID 64 (H): -0.027 0.014 ----- -0.724 -0.732 -0.173 RESID 65 (A): 1.538 -1.658 -0.048 0.058 1.123 0.434 RESID 66 (L): 2.096 -0.575 -0.062 2.200 -0.493 1.023 RESID 67 (Y): -3.744 -0.090 0.044 -1.647 -0.405 0.090 RESID 68 (N): -1.622 -0.138 0.513 1.020 2.831 -0.301 RESID 69 (M): -0.879 0.200 0.165 -0.535 -1.616 0.809 RESID 70 (N): -2.408 -0.085 0.834 0.169 1.255 -0.399 RESID 71 (N): 5.592 -0.147 -1.205 3.132 -0.251 0.463 RESID 72 (F): -0.838 -0.260 -0.241 1.018 1.050 0.372 RESID 73 (E): -1.380 -0.054 -1.341 1.407 -0.617 -0.525 RESID 74 (L): 4.686 0.245 -0.266 -1.326 1.530 0.287 RESID 75 (N): 4.785 -0.268 -0.120 0.322 -0.678 0.627 RESID 76 (G): 1.208 ----- 0.276 0.124 ----- 0.039 RESID 77 (K): 2.339 0.043 0.564 -0.125 -0.143 0.224 RESID 78 (R): -1.191 -0.075 0.906 0.854 -0.303 0.094 RESID 79 (I): -3.916 0.229 -0.490 -0.488 0.909 0.012 RESID 80 (H): -2.647 0.333 -0.336 -0.962 1.100 0.851 RESID 81 (V): -2.164 0.459 -1.648 -0.815 1.856 0.154 RESID 82 (N): -2.913 -0.370 0.533 0.138 2.108 0.661 RESID 83 (Y): 1.824 0.028 0.955 0.428 -1.645 0.603 RESID 84 (S): 1.320 -0.110 1.467 0.001 -1.516 0.290 RESID 85 (K): 2.481 -0.245 0.045 0.839 -0.631 0.100 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 86 Average Difference: 0.434 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 91 Average Difference: 0.076 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 85 Average Difference: -0.042 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 87 Average Difference: -0.128 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 82 Average Difference: 0.042 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 86 Average Difference: -0.203 +/- 0.638 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 115.438 0.162 RESID -1 (S): HA 4.410 4.410 4.441 -0.031 RESID -1 (S): C 172.000 172.000 173.597 -1.597 RESID -1 (S): CA 58.200 58.200 58.954 -0.754 RESID -1 (S): CB 63.900 63.900 64.033 -0.133 RESID -1 (S): H 8.670 8.670 8.834 -0.164 RESID 0 (H): N 121.200 121.200 121.727 -0.527 RESID 0 (H): HA 4.590 4.590 4.729 -0.139 RESID 0 (H): C 174.800 174.800 173.871 0.929 RESID 0 (H): CA 56.100 56.100 56.346 -0.246 RESID 0 (H): CB 29.900 29.900 30.960 -1.060 RESID 0 (H): H 8.730 8.730 8.372 0.358 RESID 1 (M): N 121.800 121.800 123.934 -2.134 RESID 1 (M): HA 4.370 4.370 4.713 -0.343 RESID 1 (M): C 176.300 176.300 175.618 0.682 RESID 1 (M): CA 55.700 55.700 54.121 1.579 RESID 1 (M): CB 32.800 32.800 32.494 0.306 RESID 1 (M): H 8.450 8.450 8.484 -0.034 RESID 2 (S): N 116.700 116.700 114.385 2.315 RESID 2 (S): HA 4.370 4.370 4.290 0.080 RESID 2 (S): C 174.200 174.200 174.303 -0.103 RESID 2 (S): CA 58.400 58.400 59.170 -0.770 RESID 2 (S): CB 63.800 63.800 64.113 -0.313 RESID 2 (S): H 8.410 8.410 8.194 0.216 RESID 3 (D): N 122.100 122.100 126.090 -3.990 RESID 3 (D): HA 4.550 4.550 4.538 0.012 RESID 3 (D): C 176.100 176.100 176.004 0.096 RESID 3 (D): CA 54.500 54.500 56.414 -1.914 RESID 3 (D): CB 41.200 41.200 41.663 -0.463 RESID 3 (D): H 8.340 8.340 9.114 -0.774 RESID 4 (N): N 119.100 119.100 113.000 6.100 RESID 4 (N): HA 4.580 4.580 4.795 -0.215 RESID 4 (N): C 174.900 174.900 175.523 -0.623 RESID 4 (N): CA 53.700 53.700 52.319 1.381 RESID 4 (N): CB 38.900 38.900 39.042 -0.142 RESID 4 (N): H 8.420 8.420 7.549 0.871 RESID 5 (N): N 118.400 118.400 118.348 0.052 RESID 5 (N): HA 4.540 4.540 4.343 0.197 RESID 5 (N): C 173.900 173.900 174.924 -1.024 RESID 5 (N): CA 53.200 53.200 54.841 -1.641 RESID 5 (N): CB 38.700 38.700 38.379 0.321 RESID 5 (N): H 8.340 8.340 8.558 -0.218 RESID 6 (A): N 122.100 122.100 119.855 2.245 RESID 6 (A): HA 2.740 2.740 3.715 -0.975 RESID 6 (A): C 177.000 177.000 176.015 0.985 RESID 6 (A): CA 52.300 52.300 52.450 -0.150 RESID 6 (A): CB 20.000 20.000 18.109 1.891 RESID 6 (A): H 7.590 7.590 7.310 0.280 RESID 7 (T): N 112.700 112.700 117.457 -4.757 RESID 7 (T): HA 4.390 4.390 4.382 0.008 RESID 7 (T): C 171.700 171.700 175.131 -3.431 RESID 7 (T): CA 59.800 59.800 61.201 -1.401 RESID 7 (T): CB 70.600 70.600 70.121 0.479 RESID 7 (T): H 6.840 6.840 8.097 -1.256 RESID 8 (D): N 114.600 114.600 122.287 -7.687 RESID 8 (D): HA 4.490 4.490 4.315 0.175 RESID 8 (D): C 174.300 174.300 174.231 0.069 RESID 8 (D): CA 53.500 53.500 55.796 -2.296 RESID 8 (D): CB 39.800 39.800 40.098 -0.298 RESID 8 (D): H 8.170 8.170 8.780 -0.610 RESID 9 (I): N 117.800 117.800 118.845 -1.045 RESID 9 (I): HA 4.810 4.810 5.027 -0.217 RESID 9 (I): C 174.700 174.700 174.330 0.370 RESID 9 (I): CA 60.600 60.600 60.392 0.208 RESID 9 (I): CB 40.300 40.300 40.487 -0.187 RESID 9 (I): H 7.890 7.890 7.560 0.330 RESID 10 (L): N 125.300 125.300 127.712 -2.412 RESID 10 (L): HA 4.960 4.960 4.802 0.158 RESID 10 (L): C 176.100 176.100 175.163 0.937 RESID 10 (L): CA 52.900 52.900 54.191 -1.291 RESID 10 (L): CB 43.100 43.100 43.966 -0.866 RESID 10 (L): H 9.370 9.370 8.181 1.189 RESID 11 (F): N 124.300 124.300 127.431 -3.131 RESID 11 (F): HA 4.670 4.670 4.644 0.026 RESID 11 (F): C 173.400 173.400 173.735 -0.335 RESID 11 (F): CA 57.000 57.000 56.745 0.255 RESID 11 (F): CB 40.700 40.700 39.748 0.952 RESID 11 (F): H 9.310 9.310 8.403 0.907 RESID 12 (V): N 128.300 128.300 125.263 3.037 RESID 12 (V): HA 4.420 4.420 5.057 -0.637 RESID 12 (V): C 173.900 173.900 175.176 -1.276 RESID 12 (V): CA 60.200 60.200 59.288 0.912 RESID 12 (V): CB 33.100 33.100 32.645 0.455 RESID 12 (V): H 8.380 8.380 7.607 0.773 RESID 13 (G): N 111.800 111.800 113.039 -1.239 RESID 13 (G): C 173.800 173.800 173.065 0.735 RESID 13 (G): CA 43.400 43.400 44.127 -0.727 RESID 13 (G): H 9.150 9.150 7.845 1.305 RESID 14 (G): N 107.600 107.600 106.430 1.170 RESID 14 (G): C 175.400 175.400 173.603 1.797 RESID 14 (G): CA 45.800 45.800 45.027 0.773 RESID 14 (G): H 8.260 8.260 8.038 0.222 RESID 15 (I): N 111.100 111.100 117.079 -5.979 RESID 15 (I): HA 4.040 4.040 4.297 -0.257 RESID 15 (I): C 175.500 175.500 175.137 0.363 RESID 15 (I): CA 60.500 60.500 59.224 1.276 RESID 15 (I): CB 38.500 38.500 39.681 -1.181 RESID 15 (I): H 6.930 6.930 7.555 -0.625 RESID 16 (D): N 122.800 122.800 121.672 1.128 RESID 16 (D): HA 4.580 4.580 4.672 -0.092 RESID 16 (D): C 177.200 177.200 177.130 0.070 RESID 16 (D): CA 53.700 53.700 53.174 0.526 RESID 16 (D): CB 42.500 42.500 43.113 -0.613 RESID 16 (D): H 8.320 8.320 8.470 -0.150 RESID 17 (E): N 119.600 119.600 120.691 -1.091 RESID 17 (E): HA 4.140 4.140 4.150 -0.010 RESID 17 (E): C 176.800 176.800 176.635 0.165 RESID 17 (E): CA 58.600 58.600 57.500 1.100 RESID 17 (E): CB 29.800 29.800 28.960 0.840 RESID 17 (E): H 8.830 8.830 8.699 0.131 RESID 18 (T): N 111.300 111.300 114.459 -3.159 RESID 18 (T): HA 4.250 4.250 4.497 -0.247 RESID 18 (T): C 175.200 175.200 174.710 0.490 RESID 18 (T): CA 62.600 62.600 61.785 0.814 RESID 18 (T): CB 69.600 69.600 69.664 -0.064 RESID 18 (T): H 8.740 8.740 7.704 1.036 RESID 19 (I): N 123.300 123.300 119.873 3.427 RESID 19 (I): HA 3.880 3.880 4.343 -0.463 RESID 19 (I): C 174.300 174.300 174.231 0.069 RESID 19 (I): CA 59.900 59.900 58.685 1.215 RESID 19 (I): CB 35.600 35.600 38.679 -3.079 RESID 19 (I): H 7.220 7.220 7.478 -0.258 RESID 20 (D): N 125.600 125.600 123.374 2.226 RESID 20 (D): HA 4.640 4.640 4.802 -0.162 RESID 20 (D): C 175.300 175.300 177.490 -2.190 RESID 20 (D): CA 51.500 51.500 53.162 -1.662 RESID 20 (D): CB 43.000 43.000 43.795 -0.795 RESID 20 (D): H 7.790 7.790 8.440 -0.650 RESID 21 (E): N 118.400 118.400 120.001 -1.601 RESID 21 (E): HA 3.630 3.630 4.002 -0.372 RESID 21 (E): C 177.900 177.900 178.136 -0.236 RESID 21 (E): CA 60.900 60.900 60.104 0.796 RESID 21 (E): CB 29.200 29.200 29.610 -0.410 RESID 21 (E): H 9.220 9.220 8.814 0.406 RESID 22 (K): N 119.700 119.700 117.358 2.342 RESID 22 (K): HA 4.060 4.060 4.216 -0.156 RESID 22 (K): C 178.500 178.500 178.644 -0.144 RESID 22 (K): CA 59.300 59.300 58.972 0.328 RESID 22 (K): CB 31.800 31.800 31.523 0.277 RESID 22 (K): H 8.040 8.040 8.484 -0.444 RESID 23 (S): N 114.900 114.900 115.935 -1.035 RESID 23 (S): HA 4.300 4.300 4.336 -0.036 RESID 23 (S): C 177.600 177.600 176.095 1.505 RESID 23 (S): CA 61.800 61.800 61.329 0.471 RESID 23 (S): CB 62.900 62.900 62.444 0.456 RESID 23 (S): H 8.240 8.240 8.434 -0.194 RESID 24 (L): N 118.800 118.800 121.602 -2.802 RESID 24 (L): HA 4.180 4.180 4.350 -0.170 RESID 24 (L): C 178.700 178.700 178.685 0.015 RESID 24 (L): CA 57.300 57.300 56.228 1.072 RESID 24 (L): CB 42.100 42.100 41.680 0.420 RESID 24 (L): H 7.750 7.750 7.406 0.344 RESID 25 (Y): N 123.200 123.200 121.441 1.759 RESID 25 (Y): HA 3.630 3.630 4.073 -0.443 RESID 25 (Y): C 178.600 178.600 177.106 1.494 RESID 25 (Y): CA 63.200 63.200 60.386 2.814 RESID 25 (Y): CB 38.200 38.200 38.509 -0.309 RESID 25 (Y): H 8.970 8.970 7.489 1.481 RESID 26 (D): N 119.800 119.800 118.226 1.574 RESID 26 (D): HA 4.270 4.270 4.540 -0.270 RESID 26 (D): C 177.900 177.900 178.157 -0.257 RESID 26 (D): CA 57.700 57.700 57.249 0.451 RESID 26 (D): CB 40.000 40.000 41.307 -1.307 RESID 26 (D): H 8.510 8.510 7.791 0.719 RESID 27 (I): N 114.700 114.700 119.191 -4.491 RESID 27 (I): HA 3.960 3.960 3.900 0.060 RESID 27 (I): C 177.700 177.700 177.983 -0.283 RESID 27 (I): CA 63.300 63.300 64.803 -1.503 RESID 27 (I): CB 39.000 39.000 38.300 0.700 RESID 27 (I): H 7.320 7.320 7.552 -0.232 RESID 28 (F): N 116.900 116.900 116.842 0.058 RESID 28 (F): HA 4.370 4.370 4.553 -0.183 RESID 28 (F): C 179.900 179.900 176.985 2.915 RESID 28 (F): CA 62.300 62.300 59.007 3.293 RESID 28 (F): CB 37.300 37.300 38.475 -1.175 RESID 28 (F): H 8.650 8.650 8.260 0.390 RESID 29 (S): N 120.100 120.100 112.505 7.595 RESID 29 (S): HA 4.410 4.410 4.729 -0.319 RESID 29 (S): C 175.600 175.600 175.362 0.238 RESID 29 (S): CA 61.300 61.300 59.260 2.040 RESID 29 (S): CB 62.200 62.200 63.186 -0.986 RESID 29 (S): H 8.880 8.880 7.757 1.123 RESID 30 (S): N 116.200 116.200 117.361 -1.161 RESID 30 (S): HA 3.940 3.940 4.323 -0.383 RESID 30 (S): C 174.900 174.900 175.565 -0.665 RESID 30 (S): CA 60.400 60.400 60.805 -0.405 RESID 30 (S): CB 62.400 62.400 63.294 -0.894 RESID 30 (S): H 7.270 7.270 7.927 -0.657 RESID 31 (F): N 115.600 115.600 121.854 -6.254 RESID 31 (F): HA 4.280 4.280 4.604 -0.324 RESID 31 (F): C 174.100 174.100 176.233 -2.133 RESID 31 (F): CA 58.900 58.900 58.864 0.036 RESID 31 (F): CB 39.300 39.300 40.410 -1.110 RESID 31 (F): H 6.980 6.980 7.878 -0.898 RESID 32 (G): N 104.900 104.900 106.901 -2.001 RESID 32 (G): C 171.600 171.600 172.500 -0.900 RESID 32 (G): CA 44.300 44.300 44.308 -0.008 RESID 32 (G): H 7.300 7.300 7.614 -0.314 RESID 33 (D): N 116.100 116.100 126.082 -9.982 RESID 33 (D): HA 4.510 4.510 4.483 0.027 RESID 33 (D): C 176.800 176.800 174.528 2.272 RESID 33 (D): CA 55.400 55.400 55.752 -0.352 RESID 33 (D): CB 40.600 40.600 42.076 -1.476 RESID 33 (D): H 8.120 8.120 8.339 -0.219 RESID 34 (I): N 126.400 126.400 118.315 8.085 RESID 34 (I): HA 3.850 3.850 4.158 -0.308 RESID 34 (I): C 176.200 176.200 175.840 0.360 RESID 34 (I): CA 60.200 60.200 58.160 2.039 RESID 34 (I): CB 39.900 39.900 39.109 0.791 RESID 34 (I): H 8.670 8.670 8.256 0.414 RESID 35 (R): N 128.900 128.900 125.367 3.533 RESID 35 (R): HA 4.160 4.160 4.154 0.006 RESID 35 (R): C 175.600 175.600 176.541 -0.941 RESID 35 (R): CA 57.500 57.500 58.281 -0.781 RESID 35 (R): CB 31.700 31.700 31.182 0.518 RESID 35 (R): H 9.320 9.320 8.440 0.880 RESID 36 (N): N 114.300 114.300 114.181 0.119 RESID 36 (N): HA 4.710 4.710 4.766 -0.056 RESID 36 (N): C 172.000 172.000 172.838 -0.838 RESID 36 (N): CA 53.500 53.500 53.079 0.421 RESID 36 (N): CB 42.600 42.600 40.662 1.938 RESID 36 (N): H 7.620 7.620 7.948 -0.328 RESID 37 (I): N 122.700 122.700 121.203 1.497 RESID 37 (I): HA 4.770 4.770 4.305 0.465 RESID 37 (I): C 173.300 173.300 174.242 -0.942 RESID 37 (I): CA 60.600 60.600 61.812 -1.212 RESID 37 (I): CB 41.200 41.200 41.374 -0.174 RESID 37 (I): H 8.030 8.030 8.490 -0.460 RESID 38 (E): N 126.700 126.700 129.473 -2.773 RESID 38 (E): HA 4.660 4.660 4.647 0.013 RESID 38 (E): C 174.800 174.800 174.243 0.557 RESID 38 (E): CA 54.400 54.400 55.680 -1.280 RESID 38 (E): CB 33.400 33.400 31.330 2.070 RESID 38 (E): H 8.870 8.870 8.483 0.387 RESID 39 (V): N 126.400 126.400 126.146 0.254 RESID 39 (V): CA 58.700 58.700 57.894 0.806 RESID 39 (V): CB 32.600 32.600 33.742 -1.142 RESID 39 (V): H 8.970 8.970 8.394 0.576 RESID 40 (P): HA 4.230 4.230 4.460 -0.230 RESID 40 (P): C 176.300 176.300 175.164 1.136 RESID 40 (P): CA 63.300 63.300 62.950 0.350 RESID 40 (P): CB 32.500 32.500 32.327 0.173 RESID 41 (L): N 120.700 120.700 123.285 -2.585 RESID 41 (L): HA 4.520 4.520 4.638 -0.118 RESID 41 (L): C 177.900 177.900 175.844 2.056 RESID 41 (L): CA 53.100 53.100 53.139 -0.039 RESID 41 (L): CB 44.300 44.300 45.323 -1.023 RESID 41 (L): H 8.520 8.520 8.209 0.311 RESID 42 (N): N 121.400 121.400 122.166 -0.766 RESID 42 (N): HA 4.560 4.560 4.875 -0.315 RESID 42 (N): C 176.700 176.700 176.323 0.377 RESID 42 (N): CA 52.900 52.900 52.420 0.480 RESID 42 (N): CB 39.000 39.000 40.042 -1.042 RESID 42 (N): H 8.740 8.740 8.193 0.547 RESID 43 (M): N 125.500 125.500 124.139 1.361 RESID 43 (M): HA 4.210 4.210 4.363 -0.153 RESID 43 (M): C 177.200 177.200 177.018 0.182 RESID 43 (M): CA 57.100 57.100 57.585 -0.485 RESID 43 (M): CB 31.600 31.600 32.321 -0.721 RESID 43 (M): H 9.080 9.080 8.912 0.168 RESID 44 (T): N 114.400 114.400 114.438 -0.038 RESID 44 (T): HA 4.160 4.160 4.332 -0.172 RESID 44 (T): C 175.900 175.900 176.117 -0.217 RESID 44 (T): CA 65.200 65.200 65.103 0.097 RESID 44 (T): CB 68.700 68.700 69.248 -0.548 RESID 44 (T): H 8.590 8.590 7.995 0.595 RESID 45 (T): N 110.300 110.300 113.783 -3.483 RESID 45 (T): HA 4.160 4.160 4.364 -0.204 RESID 45 (T): C 175.500 175.500 173.903 1.597 RESID 45 (T): CA 62.000 62.000 61.380 0.620 RESID 45 (T): CB 70.000 70.000 69.437 0.563 RESID 45 (T): H 7.610 7.610 7.656 -0.046 RESID 46 (K): N 115.700 115.700 121.113 -5.413 RESID 46 (K): HA 3.720 3.720 3.942 -0.222 RESID 46 (K): C 174.600 174.600 173.971 0.629 RESID 46 (K): CA 57.600 57.600 57.296 0.304 RESID 46 (K): CB 28.900 28.900 30.252 -1.352 RESID 46 (K): H 8.460 8.460 8.114 0.346 RESID 47 (K): N 117.100 117.100 118.429 -1.329 RESID 47 (K): HA 4.680 4.680 4.539 0.141 RESID 47 (K): C 176.300 176.300 176.598 -0.298 RESID 47 (K): CA 54.000 54.000 53.914 0.086 RESID 47 (K): CB 35.100 35.100 33.969 1.131 RESID 47 (K): H 7.610 7.610 7.665 -0.055 RESID 48 (N): N 117.700 117.700 119.497 -1.797 RESID 48 (N): HA 4.700 4.700 4.832 -0.132 RESID 48 (N): C 174.000 174.000 175.585 -1.585 RESID 48 (N): CA 53.600 53.600 52.800 0.800 RESID 48 (N): CB 37.700 37.700 39.098 -1.398 RESID 48 (N): H 8.740 8.740 8.636 0.104 RESID 49 (R): N 116.800 116.800 116.327 0.473 RESID 49 (R): HA 4.350 4.350 3.995 0.355 RESID 49 (R): C 177.500 177.500 176.504 0.996 RESID 49 (R): CA 55.600 55.600 56.535 -0.935 RESID 49 (R): CB 31.600 31.600 27.086 4.514 RESID 49 (R): H 8.530 8.530 8.421 0.109 RESID 50 (G): N 108.300 108.300 107.339 0.961 RESID 50 (G): C 173.500 173.500 173.232 0.268 RESID 50 (G): CA 45.800 45.800 45.463 0.337 RESID 50 (G): H 8.900 8.900 8.766 0.134 RESID 51 (F): N 113.900 113.900 114.856 -0.956 RESID 51 (F): HA 5.470 5.470 4.616 0.854 RESID 51 (F): C 172.000 172.000 172.431 -0.431 RESID 51 (F): CA 55.000 55.000 55.588 -0.588 RESID 51 (F): CB 42.700 42.700 40.491 2.209 RESID 51 (F): H 6.910 6.910 7.394 -0.484 RESID 52 (A): N 120.500 120.500 124.194 -3.694 RESID 52 (A): HA 4.630 4.630 4.586 0.044 RESID 52 (A): C 173.900 173.900 174.877 -0.977 RESID 52 (A): CA 50.200 50.200 50.628 -0.428 RESID 52 (A): CB 25.100 25.100 22.137 2.963 RESID 52 (A): H 8.810 8.810 7.620 1.190 RESID 53 (F): N 115.000 115.000 119.995 -4.995 RESID 53 (F): HA 5.660 5.660 4.721 0.939 RESID 53 (F): C 175.600 175.600 174.562 1.038 RESID 53 (F): CA 56.200 56.200 58.096 -1.896 RESID 53 (F): CB 42.400 42.400 41.873 0.527 RESID 53 (F): H 8.730 8.730 8.916 -0.186 RESID 54 (V): N 122.300 122.300 122.934 -0.634 RESID 54 (V): HA 4.100 4.100 4.220 -0.120 RESID 54 (V): C 173.000 173.000 174.177 -1.177 RESID 54 (V): CA 61.700 61.700 61.590 0.110 RESID 54 (V): CB 34.400 34.400 34.326 0.074 RESID 54 (V): H 9.060 9.060 8.179 0.881 RESID 55 (E): N 127.300 127.300 126.280 1.020 RESID 55 (E): HA 5.160 5.160 4.795 0.365 RESID 55 (E): C 175.900 175.900 175.649 0.251 RESID 55 (E): CA 54.000 54.000 54.638 -0.638 RESID 55 (E): CB 31.700 31.700 31.895 -0.195 RESID 55 (E): H 8.860 8.860 8.132 0.728 RESID 56 (Y): N 127.500 127.500 123.221 4.279 RESID 56 (Y): HA 4.520 4.520 4.491 0.029 RESID 56 (Y): C 175.000 175.000 176.236 -1.236 RESID 56 (Y): CA 59.700 59.700 59.252 0.448 RESID 56 (Y): CB 40.200 40.200 40.695 -0.495 RESID 56 (Y): H 9.470 9.470 8.047 1.423 RESID 57 (V): N 119.200 119.200 119.509 -0.309 RESID 57 (V): HA 3.570 3.570 3.978 -0.408 RESID 57 (V): C 177.000 177.000 175.324 1.676 RESID 57 (V): CA 66.300 66.300 63.990 2.310 RESID 57 (V): CB 32.000 32.000 32.486 -0.486 RESID 57 (V): H 7.800 7.800 8.005 -0.205 RESID 58 (E): N 118.500 118.500 119.337 -0.837 RESID 58 (E): HA 4.780 4.780 4.606 0.174 RESID 58 (E): C 177.500 177.500 176.514 0.986 RESID 58 (E): CA 53.800 53.800 55.159 -1.359 RESID 58 (E): CB 30.500 30.500 30.596 -0.096 RESID 58 (E): H 9.530 9.530 8.166 1.364 RESID 59 (V): N 125.200 125.200 124.999 0.201 RESID 59 (V): HA 3.530 3.530 3.869 -0.339 RESID 59 (V): C 177.600 177.600 176.980 0.620 RESID 59 (V): CA 66.100 66.100 65.079 1.021 RESID 59 (V): CB 31.700 31.700 32.245 -0.545 RESID 59 (V): H 8.650 8.650 8.687 -0.037 RESID 60 (D): N 118.500 118.500 119.411 -0.911 RESID 60 (D): HA 4.220 4.220 4.480 -0.260 RESID 60 (D): C 178.300 178.300 177.762 0.538 RESID 60 (D): CA 57.600 57.600 57.666 -0.066 RESID 60 (D): CB 40.500 40.500 40.546 -0.046 RESID 60 (D): H 8.970 8.970 8.524 0.446 RESID 61 (D): N 119.900 119.900 119.954 -0.054 RESID 61 (D): HA 4.360 4.360 4.429 -0.069 RESID 61 (D): C 176.800 176.800 178.491 -1.691 RESID 61 (D): CA 56.900 56.900 57.556 -0.656 RESID 61 (D): CB 39.800 39.800 40.451 -0.651 RESID 61 (D): H 6.920 6.920 8.503 -1.583 RESID 62 (A): N 122.700 122.700 122.102 0.598 RESID 62 (A): HA 3.380 3.380 3.241 0.139 RESID 62 (A): C 171.600 171.600 179.239 -7.639 RESID 62 (A): CA 55.100 55.100 55.154 -0.054 RESID 62 (A): CB 18.200 18.200 18.262 -0.062 RESID 62 (A): H 6.910 6.910 7.746 -0.836 RESID 63 (K): N 116.200 116.200 118.169 -1.969 RESID 63 (K): HA 4.190 4.190 3.921 0.269 RESID 63 (K): C 179.200 179.200 178.939 0.261 RESID 63 (K): CA 59.300 59.300 59.832 -0.532 RESID 63 (K): CB 32.600 32.600 31.842 0.758 RESID 63 (K): H 8.020 8.020 8.029 -0.009 RESID 64 (H): N 117.400 117.400 117.719 -0.319 RESID 64 (H): HA 4.310 4.310 4.402 -0.092 RESID 64 (H): CA 58.000 58.000 58.781 -0.781 RESID 64 (H): CB 29.100 29.100 30.097 -0.997 RESID 64 (H): H 7.460 7.460 7.531 -0.071 RESID 65 (A): N 123.700 123.700 122.789 0.911 RESID 65 (A): HA 2.170 2.170 3.929 -1.759 RESID 65 (A): C 178.700 178.700 179.241 -0.541 RESID 65 (A): CA 54.800 54.800 54.996 -0.196 RESID 65 (A): CB 19.400 19.400 18.654 0.746 RESID 65 (A): H 8.190 8.190 7.789 0.401 RESID 66 (L): N 119.800 119.800 119.239 0.561 RESID 66 (L): HA 3.430 3.430 4.059 -0.629 RESID 66 (L): C 178.700 178.700 179.015 -0.315 RESID 66 (L): CA 59.700 59.700 57.759 1.941 RESID 66 (L): CB 41.100 41.100 41.700 -0.600 RESID 66 (L): H 8.340 8.340 7.519 0.821 RESID 67 (Y): N 116.200 116.200 118.764 -2.564 RESID 67 (Y): HA 4.010 4.010 4.189 -0.179 RESID 67 (Y): C 177.700 177.700 177.188 0.512 RESID 67 (Y): CA 60.500 60.500 61.522 -1.022 RESID 67 (Y): CB 38.100 38.100 38.519 -0.419 RESID 67 (Y): H 7.760 7.760 7.890 -0.130 RESID 68 (N): N 113.900 113.900 114.989 -1.089 RESID 68 (N): HA 4.430 4.430 4.667 -0.237 RESID 68 (N): C 176.400 176.400 175.803 0.597 RESID 68 (N): CA 55.600 55.600 54.343 1.257 RESID 68 (N): CB 41.400 41.400 38.583 2.817 RESID 68 (N): H 7.480 7.480 7.925 -0.445 RESID 69 (M): N 114.900 114.900 115.977 -1.077 RESID 69 (M): HA 4.760 4.760 4.563 0.197 RESID 69 (M): C 177.000 177.000 177.325 -0.325 RESID 69 (M): CA 53.500 53.500 54.157 -0.657 RESID 69 (M): CB 31.100 31.100 32.658 -1.558 RESID 69 (M): H 8.310 8.310 7.555 0.755 RESID 70 (N): N 117.700 117.700 120.299 -2.599 RESID 70 (N): HA 4.370 4.370 4.497 -0.127 RESID 70 (N): C 176.400 176.400 175.864 0.536 RESID 70 (N): CA 56.100 56.100 55.669 0.431 RESID 70 (N): CB 38.700 38.700 37.788 0.912 RESID 70 (N): H 7.660 7.660 8.444 -0.784 RESID 71 (N): N 121.500 121.500 116.349 5.151 RESID 71 (N): HA 4.510 4.510 4.670 -0.160 RESID 71 (N): C 173.300 173.300 174.548 -1.248 RESID 71 (N): CA 55.800 55.800 52.275 3.525 RESID 71 (N): CB 38.200 38.200 38.288 -0.088 RESID 71 (N): H 8.600 8.600 8.207 0.393 RESID 72 (F): N 122.300 122.300 123.006 -0.706 RESID 72 (F): HA 4.190 4.190 4.449 -0.259 RESID 72 (F): C 174.100 174.100 173.934 0.166 RESID 72 (F): CA 58.700 58.700 57.688 1.012 RESID 72 (F): CB 41.300 41.300 40.130 1.170 RESID 72 (F): H 7.870 7.870 7.501 0.369 RESID 73 (E): N 126.100 126.100 127.360 -1.260 RESID 73 (E): HA 4.230 4.230 4.332 -0.102 RESID 73 (E): C 173.000 173.000 174.280 -1.280 RESID 73 (E): CA 55.600 55.600 54.171 1.429 RESID 73 (E): CB 30.300 30.300 31.412 -1.112 RESID 73 (E): H 7.690 7.690 8.150 -0.460 RESID 74 (L): N 128.900 128.900 124.378 4.522 RESID 74 (L): HA 4.520 4.520 4.304 0.216 RESID 74 (L): C 175.500 175.500 175.808 -0.308 RESID 74 (L): CA 53.300 53.300 54.646 -1.346 RESID 74 (L): CB 44.600 44.600 42.998 1.603 RESID 74 (L): H 8.620 8.620 8.098 0.522 RESID 75 (N): N 126.800 126.800 123.085 3.715 RESID 75 (N): HA 4.210 4.210 4.502 -0.292 RESID 75 (N): C 175.600 175.600 175.582 0.018 RESID 75 (N): CA 53.900 53.900 53.280 0.620 RESID 75 (N): CB 36.900 36.900 37.724 -0.824 RESID 75 (N): H 9.520 9.520 8.799 0.721 RESID 76 (G): N 102.300 102.300 103.555 -1.255 RESID 76 (G): C 173.600 173.600 173.523 0.077 RESID 76 (G): CA 45.300 45.300 45.479 -0.179 RESID 76 (G): H 8.500 8.500 8.409 0.091 RESID 77 (K): N 120.800 120.800 118.430 2.370 RESID 77 (K): HA 4.570 4.570 4.495 0.075 RESID 77 (K): C 175.100 175.100 174.316 0.784 RESID 77 (K): CA 54.200 54.200 54.327 -0.126 RESID 77 (K): CB 34.500 34.500 34.910 -0.409 RESID 77 (K): H 7.580 7.580 7.473 0.107 RESID 78 (R): N 123.300 123.300 124.588 -1.288 RESID 78 (R): HA 4.480 4.480 4.474 0.006 RESID 78 (R): C 176.600 176.600 175.852 0.748 RESID 78 (R): CA 55.300 55.300 55.229 0.071 RESID 78 (R): CB 30.300 30.300 30.982 -0.682 RESID 78 (R): H 8.580 8.580 8.414 0.166 RESID 79 (I): N 120.100 120.100 124.234 -4.134 RESID 79 (I): HA 4.700 4.700 4.258 0.442 RESID 79 (I): C 175.200 175.200 175.513 -0.313 RESID 79 (I): CA 60.000 60.000 60.690 -0.690 RESID 79 (I): CB 39.400 39.400 38.509 0.891 RESID 79 (I): H 8.450 8.450 8.436 0.014 RESID 80 (H): N 119.900 119.900 125.539 -5.639 RESID 80 (H): HA 5.190 5.190 4.828 0.362 RESID 80 (H): C 173.600 173.600 174.515 -0.915 RESID 80 (H): CA 53.800 53.800 55.500 -1.700 RESID 80 (H): CB 31.300 31.300 30.871 0.429 RESID 80 (H): H 8.580 8.580 8.064 0.516 RESID 81 (V): N 123.800 123.800 125.153 -1.353 RESID 81 (V): HA 5.280 5.280 4.813 0.467 RESID 81 (V): C 173.600 173.600 174.689 -1.089 RESID 81 (V): CA 60.200 60.200 61.124 -0.924 RESID 81 (V): CB 35.000 35.000 33.254 1.746 RESID 81 (V): H 8.650 8.650 8.598 0.052 RESID 82 (N): N 121.100 121.100 123.160 -2.060 RESID 82 (N): HA 4.750 4.750 4.963 -0.213 RESID 82 (N): C 174.000 174.000 172.749 1.251 RESID 82 (N): CA 51.900 51.900 52.019 -0.118 RESID 82 (N): CB 42.900 42.900 40.294 2.606 RESID 82 (N): H 8.890 8.890 8.370 0.520 RESID 83 (Y): N 120.400 120.400 119.662 0.738 RESID 83 (Y): HA 4.800 4.800 4.956 -0.156 RESID 83 (Y): C 177.100 177.100 175.450 1.650 RESID 83 (Y): CA 59.400 59.400 58.267 1.133 RESID 83 (Y): CB 38.700 38.700 40.348 -1.648 RESID 83 (Y): H 8.480 8.480 8.516 -0.036 RESID 84 (S): N 118.000 118.000 116.199 1.801 RESID 84 (S): HA 4.520 4.520 4.259 0.261 RESID 84 (S): C 174.100 174.100 172.532 1.568 RESID 84 (S): CA 57.700 57.700 56.006 1.694 RESID 84 (S): CB 64.300 64.300 64.776 -0.476 RESID 84 (S): H 9.040 9.040 7.287 1.753 RESID 85 (K): N 125.300 125.300 121.504 3.796 RESID 85 (K): HA 4.440 4.440 4.478 -0.038 RESID 85 (K): C 175.600 175.600 176.045 -0.445 RESID 85 (K): CA 56.300 56.300 54.860 1.440 RESID 85 (K): CB 33.700 33.700 33.401 0.298 RESID 85 (K): H 8.410 8.410 8.198 0.212 N HA C CA CB H RESID 0 (H): -0.527 -0.139 0.929 -0.246 -1.060 0.358 RESID 1 (M): -2.134 -0.343 0.682 1.579 0.306 -0.034 RESID 2 (S): 2.315 0.080 -0.103 -0.770 -0.313 0.216 RESID 3 (D): -3.990 0.012 0.096 -1.914 -0.463 -0.774 RESID 4 (N): 6.100 -0.215 -0.623 1.381 -0.142 0.871 RESID 5 (N): 0.052 0.197 -1.024 -1.641 0.321 -0.218 RESID 6 (A): 2.245 -0.975 0.985 -0.150 1.891 0.280 RESID 7 (T): -4.757 0.008 -3.431 -1.401 0.479 -1.256 RESID 8 (D): -7.687 0.175 0.069 -2.296 -0.298 -0.610 RESID 9 (I): -1.045 -0.217 0.370 0.208 -0.187 0.330 RESID 10 (L): -2.412 0.158 0.937 -1.291 -0.866 1.189 RESID 11 (F): -3.131 0.026 -0.335 0.255 0.952 0.907 RESID 12 (V): 3.037 -0.637 -1.276 0.912 0.455 0.773 RESID 13 (G): -1.239 ----- 0.735 -0.727 ----- 1.305 RESID 14 (G): 1.170 ----- 1.797 0.773 ----- 0.222 RESID 15 (I): -5.979 -0.257 0.363 1.276 -1.181 -0.625 RESID 16 (D): 1.128 -0.092 0.070 0.526 -0.613 -0.150 RESID 17 (E): -1.091 -0.010 0.165 1.100 0.840 0.131 RESID 18 (T): -3.159 -0.247 0.490 0.814 -0.064 1.036 RESID 19 (I): 3.427 -0.463 0.069 1.215 -3.079 -0.258 RESID 20 (D): 2.226 -0.162 -2.190 -1.662 -0.795 -0.650 RESID 21 (E): -1.601 -0.372 -0.236 0.796 -0.410 0.406 RESID 22 (K): 2.342 -0.156 -0.144 0.328 0.277 -0.444 RESID 23 (S): -1.035 -0.036 1.505 0.471 0.456 -0.194 RESID 24 (L): -2.802 -0.170 0.015 1.072 0.420 0.344 RESID 25 (Y): 1.759 -0.443 1.494 2.814 -0.309 1.481 RESID 26 (D): 1.574 -0.270 -0.257 0.451 -1.307 0.719 RESID 27 (I): -4.491 0.060 -0.283 -1.503 0.700 -0.232 RESID 28 (F): 0.058 -0.183 2.915 3.293 -1.175 0.390 RESID 29 (S): 7.595 -0.319 0.238 2.040 -0.986 1.123 RESID 30 (S): -1.161 -0.383 -0.665 -0.405 -0.894 -0.657 RESID 31 (F): -6.254 -0.324 -2.133 0.036 -1.110 -0.898 RESID 32 (G): -2.001 ----- -0.900 -0.008 ----- -0.314 RESID 33 (D): -9.982 0.027 2.272 -0.352 -1.476 -0.219 RESID 34 (I): 8.085 -0.308 0.360 2.039 0.791 0.414 RESID 35 (R): 3.533 0.006 -0.941 -0.781 0.518 0.880 RESID 36 (N): 0.119 -0.056 -0.838 0.421 1.938 -0.328 RESID 37 (I): 1.497 0.465 -0.942 -1.212 -0.174 -0.460 RESID 38 (E): -2.773 0.013 0.557 -1.280 2.070 0.387 RESID 39 (V): 0.254 ----- ----- 0.806 -1.142 0.576 RESID 40 (P): ----- -0.230 1.136 0.350 0.173 ----- RESID 41 (L): -2.585 -0.118 2.056 -0.039 -1.023 0.311 RESID 42 (N): -0.766 -0.315 0.377 0.480 -1.042 0.547 RESID 43 (M): 1.361 -0.153 0.182 -0.485 -0.721 0.168 RESID 44 (T): -0.038 -0.172 -0.217 0.097 -0.548 0.595 RESID 45 (T): -3.483 -0.204 1.597 0.620 0.563 -0.046 RESID 46 (K): -5.413 -0.222 0.629 0.304 -1.352 0.346 RESID 47 (K): -1.329 0.141 -0.298 0.086 1.131 -0.055 RESID 48 (N): -1.797 -0.132 -1.585 0.800 -1.398 0.104 RESID 49 (R): 0.473 0.355 0.996 -0.935 4.514 0.109 RESID 50 (G): 0.961 ----- 0.268 0.337 ----- 0.134 RESID 51 (F): -0.956 0.854 -0.431 -0.588 2.209 -0.484 RESID 52 (A): -3.694 0.044 -0.977 -0.428 2.963 1.190 RESID 53 (F): -4.995 0.939 1.038 -1.896 0.527 -0.186 RESID 54 (V): -0.634 -0.120 -1.177 0.110 0.074 0.881 RESID 55 (E): 1.020 0.365 0.251 -0.638 -0.195 0.728 RESID 56 (Y): 4.279 0.029 -1.236 0.448 -0.495 1.423 RESID 57 (V): -0.309 -0.408 1.676 2.310 -0.486 -0.205 RESID 58 (E): -0.837 0.174 0.986 -1.359 -0.096 1.364 RESID 59 (V): 0.201 -0.339 0.620 1.021 -0.545 -0.037 RESID 60 (D): -0.911 -0.260 0.538 -0.066 -0.046 0.446 RESID 61 (D): -0.054 -0.069 -1.691 -0.656 -0.651 -1.583 RESID 62 (A): 0.598 0.139 -7.639 -0.054 -0.062 -0.836 RESID 63 (K): -1.969 0.269 0.261 -0.532 0.758 -0.009 RESID 64 (H): -0.319 -0.092 ----- -0.781 -0.997 -0.071 RESID 65 (A): 0.911 -1.759 -0.541 -0.196 0.746 0.401 RESID 66 (L): 0.561 -0.629 -0.315 1.941 -0.600 0.821 RESID 67 (Y): -2.564 -0.179 0.512 -1.022 -0.419 -0.130 RESID 68 (N): -1.089 -0.237 0.597 1.257 2.817 -0.445 RESID 69 (M): -1.077 0.197 -0.325 -0.657 -1.558 0.755 RESID 70 (N): -2.599 -0.127 0.536 0.431 0.912 -0.784 RESID 71 (N): 5.151 -0.160 -1.248 3.525 -0.088 0.393 RESID 72 (F): -0.706 -0.259 0.166 1.012 1.170 0.369 RESID 73 (E): -1.260 -0.102 -1.280 1.429 -1.112 -0.460 RESID 74 (L): 4.522 0.216 -0.308 -1.346 1.603 0.522 RESID 75 (N): 3.715 -0.292 0.018 0.620 -0.824 0.721 RESID 76 (G): -1.255 ----- 0.077 -0.179 ----- 0.091 RESID 77 (K): 2.370 0.075 0.784 -0.126 -0.409 0.107 RESID 78 (R): -1.288 0.006 0.748 0.071 -0.682 0.166 RESID 79 (I): -4.134 0.442 -0.313 -0.690 0.891 0.014 RESID 80 (H): -5.639 0.362 -0.915 -1.700 0.429 0.516 RESID 81 (V): -1.353 0.467 -1.089 -0.924 1.746 0.052 RESID 82 (N): -2.060 -0.213 1.251 -0.118 2.606 0.520 RESID 83 (Y): 0.738 -0.156 1.650 1.133 -1.648 -0.036 RESID 84 (S): 1.801 0.261 1.568 1.694 -0.476 1.753 RESID 85 (K): 3.796 -0.038 -0.445 1.440 0.298 0.212 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 86 Average Difference: 0.503 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 91 Average Difference: 0.068 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.351 ppm Count: 85 Average Difference: 0.027 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 87 Average Difference: -0.142 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 82 Average Difference: -0.035 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 86 Average Difference: -0.189 +/- 0.629 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 117.772 -2.172 RESID -1 (S): HA 4.410 4.410 4.544 -0.134 RESID -1 (S): C 172.000 172.000 174.537 -2.537 RESID -1 (S): CA 58.200 58.200 58.844 -0.644 RESID -1 (S): CB 63.900 63.900 64.132 -0.232 RESID -1 (S): H 8.670 8.670 8.349 0.321 RESID 0 (H): N 121.200 121.200 122.647 -1.447 RESID 0 (H): HA 4.590 4.590 4.638 -0.048 RESID 0 (H): C 174.800 174.800 173.651 1.149 RESID 0 (H): CA 56.100 56.100 54.852 1.248 RESID 0 (H): CB 29.900 29.900 29.188 0.712 RESID 0 (H): H 8.730 8.730 8.447 0.283 RESID 1 (M): N 121.800 121.800 120.156 1.644 RESID 1 (M): HA 4.370 4.370 4.641 -0.271 RESID 1 (M): C 176.300 176.300 175.603 0.697 RESID 1 (M): CA 55.700 55.700 54.075 1.625 RESID 1 (M): CB 32.800 32.800 33.956 -1.156 RESID 1 (M): H 8.450 8.450 7.531 0.919 RESID 2 (S): N 116.700 116.700 122.773 -6.073 RESID 2 (S): HA 4.370 4.370 4.358 0.012 RESID 2 (S): C 174.200 174.200 174.311 -0.111 RESID 2 (S): CA 58.400 58.400 58.941 -0.541 RESID 2 (S): CB 63.800 63.800 63.770 0.030 RESID 2 (S): H 8.410 8.410 8.538 -0.128 RESID 3 (D): N 122.100 122.100 121.568 0.532 RESID 3 (D): HA 4.550 4.550 4.910 -0.360 RESID 3 (D): C 176.100 176.100 174.203 1.897 RESID 3 (D): CA 54.500 54.500 54.463 0.037 RESID 3 (D): CB 41.200 41.200 41.785 -0.585 RESID 3 (D): H 8.340 8.340 8.292 0.048 RESID 4 (N): N 119.100 119.100 120.603 -1.503 RESID 4 (N): HA 4.580 4.580 4.878 -0.298 RESID 4 (N): C 174.900 174.900 174.507 0.393 RESID 4 (N): CA 53.700 53.700 53.612 0.088 RESID 4 (N): CB 38.900 38.900 39.469 -0.569 RESID 4 (N): H 8.420 8.420 8.243 0.177 RESID 5 (N): N 118.400 118.400 117.828 0.572 RESID 5 (N): HA 4.540 4.540 4.418 0.122 RESID 5 (N): C 173.900 173.900 175.118 -1.218 RESID 5 (N): CA 53.200 53.200 53.117 0.083 RESID 5 (N): CB 38.700 38.700 38.146 0.554 RESID 5 (N): H 8.340 8.340 8.470 -0.130 RESID 6 (A): N 122.100 122.100 121.180 0.920 RESID 6 (A): HA 2.740 2.740 4.075 -1.335 RESID 6 (A): C 177.000 177.000 176.324 0.676 RESID 6 (A): CA 52.300 52.300 52.727 -0.427 RESID 6 (A): CB 20.000 20.000 17.977 2.023 RESID 6 (A): H 7.590 7.590 7.785 -0.195 RESID 7 (T): N 112.700 112.700 117.319 -4.619 RESID 7 (T): HA 4.390 4.390 4.470 -0.080 RESID 7 (T): C 171.700 171.700 175.074 -3.374 RESID 7 (T): CA 59.800 59.800 60.687 -0.887 RESID 7 (T): CB 70.600 70.600 70.169 0.431 RESID 7 (T): H 6.840 6.840 8.068 -1.228 RESID 8 (D): N 114.600 114.600 119.972 -5.372 RESID 8 (D): HA 4.490 4.490 4.275 0.215 RESID 8 (D): C 174.300 174.300 174.082 0.218 RESID 8 (D): CA 53.500 53.500 55.626 -2.126 RESID 8 (D): CB 39.800 39.800 39.877 -0.077 RESID 8 (D): H 8.170 8.170 8.697 -0.527 RESID 9 (I): N 117.800 117.800 119.187 -1.387 RESID 9 (I): HA 4.810 4.810 5.034 -0.224 RESID 9 (I): C 174.700 174.700 174.250 0.450 RESID 9 (I): CA 60.600 60.600 60.368 0.232 RESID 9 (I): CB 40.300 40.300 40.262 0.038 RESID 9 (I): H 7.890 7.890 7.470 0.420 RESID 10 (L): N 125.300 125.300 127.007 -1.707 RESID 10 (L): HA 4.960 4.960 4.739 0.221 RESID 10 (L): C 176.100 176.100 174.839 1.261 RESID 10 (L): CA 52.900 52.900 54.010 -1.110 RESID 10 (L): CB 43.100 43.100 45.232 -2.132 RESID 10 (L): H 9.370 9.370 8.297 1.073 RESID 11 (F): N 124.300 124.300 126.370 -2.070 RESID 11 (F): HA 4.670 4.670 4.527 0.143 RESID 11 (F): C 173.400 173.400 174.134 -0.734 RESID 11 (F): CA 57.000 57.000 57.688 -0.688 RESID 11 (F): CB 40.700 40.700 40.913 -0.213 RESID 11 (F): H 9.310 9.310 8.083 1.227 RESID 12 (V): N 128.300 128.300 124.180 4.120 RESID 12 (V): HA 4.420 4.420 4.183 0.237 RESID 12 (V): C 173.900 173.900 174.504 -0.604 RESID 12 (V): CA 60.200 60.200 60.094 0.106 RESID 12 (V): CB 33.100 33.100 35.506 -2.406 RESID 12 (V): H 8.380 8.380 7.445 0.935 RESID 13 (G): N 111.800 111.800 111.151 0.649 RESID 13 (G): C 173.800 173.800 173.774 0.026 RESID 13 (G): CA 43.400 43.400 43.887 -0.487 RESID 13 (G): H 9.150 9.150 8.498 0.652 RESID 14 (G): N 107.600 107.600 106.884 0.716 RESID 14 (G): C 175.400 175.400 173.825 1.575 RESID 14 (G): CA 45.800 45.800 44.831 0.969 RESID 14 (G): H 8.260 8.260 8.439 -0.179 RESID 15 (I): N 111.100 111.100 122.614 -11.514 RESID 15 (I): HA 4.040 4.040 4.291 -0.251 RESID 15 (I): C 175.500 175.500 175.676 -0.176 RESID 15 (I): CA 60.500 60.500 58.883 1.617 RESID 15 (I): CB 38.500 38.500 40.214 -1.714 RESID 15 (I): H 6.930 6.930 7.948 -1.018 RESID 16 (D): N 122.800 122.800 120.676 2.124 RESID 16 (D): HA 4.580 4.580 4.463 0.117 RESID 16 (D): C 177.200 177.200 176.605 0.595 RESID 16 (D): CA 53.700 53.700 54.783 -1.083 RESID 16 (D): CB 42.500 42.500 41.542 0.958 RESID 16 (D): H 8.320 8.320 8.776 -0.456 RESID 17 (E): N 119.600 119.600 115.114 4.486 RESID 17 (E): HA 4.140 4.140 4.199 -0.059 RESID 17 (E): C 176.800 176.800 176.534 0.266 RESID 17 (E): CA 58.600 58.600 57.211 1.389 RESID 17 (E): CB 29.800 29.800 29.220 0.580 RESID 17 (E): H 8.830 8.830 8.711 0.119 RESID 18 (T): N 111.300 111.300 113.845 -2.545 RESID 18 (T): HA 4.250 4.250 4.570 -0.320 RESID 18 (T): C 175.200 175.200 174.068 1.132 RESID 18 (T): CA 62.600 62.600 60.997 1.603 RESID 18 (T): CB 69.600 69.600 68.861 0.739 RESID 18 (T): H 8.740 8.740 7.712 1.028 RESID 19 (I): N 123.300 123.300 119.643 3.657 RESID 19 (I): HA 3.880 3.880 4.385 -0.505 RESID 19 (I): C 174.300 174.300 174.791 -0.491 RESID 19 (I): CA 59.900 59.900 59.026 0.874 RESID 19 (I): CB 35.600 35.600 39.397 -3.797 RESID 19 (I): H 7.220 7.220 7.374 -0.154 RESID 20 (D): N 125.600 125.600 122.283 3.317 RESID 20 (D): HA 4.640 4.640 4.829 -0.189 RESID 20 (D): C 175.300 175.300 176.350 -1.050 RESID 20 (D): CA 51.500 51.500 52.934 -1.434 RESID 20 (D): CB 43.000 43.000 43.656 -0.656 RESID 20 (D): H 7.790 7.790 8.017 -0.227 RESID 21 (E): N 118.400 118.400 122.653 -4.253 RESID 21 (E): HA 3.630 3.630 3.966 -0.336 RESID 21 (E): C 177.900 177.900 178.304 -0.404 RESID 21 (E): CA 60.900 60.900 60.433 0.467 RESID 21 (E): CB 29.200 29.200 29.871 -0.671 RESID 21 (E): H 9.220 9.220 9.004 0.216 RESID 22 (K): N 119.700 119.700 117.678 2.022 RESID 22 (K): HA 4.060 4.060 4.182 -0.122 RESID 22 (K): C 178.500 178.500 178.899 -0.399 RESID 22 (K): CA 59.300 59.300 58.673 0.627 RESID 22 (K): CB 31.800 31.800 31.745 0.055 RESID 22 (K): H 8.040 8.040 8.449 -0.409 RESID 23 (S): N 114.900 114.900 116.808 -1.908 RESID 23 (S): HA 4.300 4.300 4.261 0.039 RESID 23 (S): C 177.600 177.600 176.198 1.402 RESID 23 (S): CA 61.800 61.800 61.386 0.414 RESID 23 (S): CB 62.900 62.900 62.755 0.145 RESID 23 (S): H 8.240 8.240 8.025 0.215 RESID 24 (L): N 118.800 118.800 121.393 -2.593 RESID 24 (L): HA 4.180 4.180 4.122 0.058 RESID 24 (L): C 178.700 178.700 178.773 -0.073 RESID 24 (L): CA 57.300 57.300 57.142 0.158 RESID 24 (L): CB 42.100 42.100 41.479 0.621 RESID 24 (L): H 7.750 7.750 7.473 0.277 RESID 25 (Y): N 123.200 123.200 121.011 2.189 RESID 25 (Y): HA 3.630 3.630 4.059 -0.429 RESID 25 (Y): C 178.600 178.600 177.258 1.342 RESID 25 (Y): CA 63.200 63.200 61.843 1.357 RESID 25 (Y): CB 38.200 38.200 38.571 -0.371 RESID 25 (Y): H 8.970 8.970 7.608 1.362 RESID 26 (D): N 119.800 119.800 118.576 1.224 RESID 26 (D): HA 4.270 4.270 4.495 -0.225 RESID 26 (D): C 177.900 177.900 178.244 -0.344 RESID 26 (D): CA 57.700 57.700 57.620 0.080 RESID 26 (D): CB 40.000 40.000 40.983 -0.983 RESID 26 (D): H 8.510 8.510 7.815 0.695 RESID 27 (I): N 114.700 114.700 119.773 -5.073 RESID 27 (I): HA 3.960 3.960 3.865 0.095 RESID 27 (I): C 177.700 177.700 177.804 -0.104 RESID 27 (I): CA 63.300 63.300 65.044 -1.744 RESID 27 (I): CB 39.000 39.000 38.232 0.768 RESID 27 (I): H 7.320 7.320 7.562 -0.242 RESID 28 (F): N 116.900 116.900 117.279 -0.379 RESID 28 (F): HA 4.370 4.370 4.532 -0.162 RESID 28 (F): C 179.900 179.900 176.913 2.987 RESID 28 (F): CA 62.300 62.300 59.230 3.070 RESID 28 (F): CB 37.300 37.300 38.372 -1.072 RESID 28 (F): H 8.650 8.650 8.157 0.493 RESID 29 (S): N 120.100 120.100 112.058 8.042 RESID 29 (S): HA 4.410 4.410 4.735 -0.325 RESID 29 (S): C 175.600 175.600 175.341 0.259 RESID 29 (S): CA 61.300 61.300 59.150 2.150 RESID 29 (S): CB 62.200 62.200 63.109 -0.909 RESID 29 (S): H 8.880 8.880 7.711 1.169 RESID 30 (S): N 116.200 116.200 117.114 -0.914 RESID 30 (S): HA 3.940 3.940 4.219 -0.279 RESID 30 (S): C 174.900 174.900 175.247 -0.347 RESID 30 (S): CA 60.400 60.400 60.662 -0.262 RESID 30 (S): CB 62.400 62.400 63.227 -0.827 RESID 30 (S): H 7.270 7.270 7.967 -0.697 RESID 31 (F): N 115.600 115.600 121.555 -5.955 RESID 31 (F): HA 4.280 4.280 4.576 -0.296 RESID 31 (F): C 174.100 174.100 176.289 -2.189 RESID 31 (F): CA 58.900 58.900 59.425 -0.525 RESID 31 (F): CB 39.300 39.300 40.373 -1.073 RESID 31 (F): H 6.980 6.980 7.795 -0.815 RESID 32 (G): N 104.900 104.900 106.748 -1.848 RESID 32 (G): C 171.600 171.600 172.457 -0.857 RESID 32 (G): CA 44.300 44.300 44.269 0.031 RESID 32 (G): H 7.300 7.300 7.619 -0.319 RESID 33 (D): N 116.100 116.100 125.810 -9.710 RESID 33 (D): HA 4.510 4.510 4.471 0.039 RESID 33 (D): C 176.800 176.800 174.506 2.294 RESID 33 (D): CA 55.400 55.400 55.593 -0.193 RESID 33 (D): CB 40.600 40.600 42.101 -1.501 RESID 33 (D): H 8.120 8.120 8.374 -0.254 RESID 34 (I): N 126.400 126.400 118.959 7.441 RESID 34 (I): HA 3.850 3.850 4.123 -0.273 RESID 34 (I): C 176.200 176.200 176.282 -0.082 RESID 34 (I): CA 60.200 60.200 58.118 2.082 RESID 34 (I): CB 39.900 39.900 39.088 0.812 RESID 34 (I): H 8.670 8.670 8.208 0.462 RESID 35 (R): N 128.900 128.900 126.004 2.896 RESID 35 (R): HA 4.160 4.160 4.200 -0.040 RESID 35 (R): C 175.600 175.600 176.061 -0.461 RESID 35 (R): CA 57.500 57.500 58.266 -0.766 RESID 35 (R): CB 31.700 31.700 31.149 0.551 RESID 35 (R): H 9.320 9.320 8.391 0.929 RESID 36 (N): N 114.300 114.300 114.567 -0.267 RESID 36 (N): HA 4.710 4.710 4.804 -0.094 RESID 36 (N): C 172.000 172.000 172.897 -0.897 RESID 36 (N): CA 53.500 53.500 53.088 0.412 RESID 36 (N): CB 42.600 42.600 40.515 2.085 RESID 36 (N): H 7.620 7.620 8.087 -0.467 RESID 37 (I): N 122.700 122.700 122.452 0.248 RESID 37 (I): HA 4.770 4.770 4.397 0.373 RESID 37 (I): C 173.300 173.300 174.836 -1.536 RESID 37 (I): CA 60.600 60.600 61.295 -0.695 RESID 37 (I): CB 41.200 41.200 40.226 0.974 RESID 37 (I): H 8.030 8.030 8.534 -0.504 RESID 38 (E): N 126.700 126.700 129.370 -2.670 RESID 38 (E): HA 4.660 4.660 4.573 0.087 RESID 38 (E): C 174.800 174.800 174.602 0.198 RESID 38 (E): CA 54.400 54.400 55.837 -1.437 RESID 38 (E): CB 33.400 33.400 30.611 2.789 RESID 38 (E): H 8.870 8.870 8.623 0.247 RESID 39 (V): N 126.400 126.400 126.767 -0.367 RESID 39 (V): CA 58.700 58.700 59.221 -0.520 RESID 39 (V): CB 32.600 32.600 33.376 -0.776 RESID 39 (V): H 8.970 8.970 8.403 0.567 RESID 40 (P): HA 4.230 4.230 4.475 -0.245 RESID 40 (P): C 176.300 176.300 175.299 1.001 RESID 40 (P): CA 63.300 63.300 62.912 0.388 RESID 40 (P): CB 32.500 32.500 32.207 0.293 RESID 41 (L): N 120.700 120.700 123.422 -2.722 RESID 41 (L): HA 4.520 4.520 4.780 -0.260 RESID 41 (L): C 177.900 177.900 175.876 2.024 RESID 41 (L): CA 53.100 53.100 53.729 -0.629 RESID 41 (L): CB 44.300 44.300 46.025 -1.725 RESID 41 (L): H 8.520 8.520 8.225 0.295 RESID 42 (N): N 121.400 121.400 120.940 0.460 RESID 42 (N): HA 4.560 4.560 4.986 -0.426 RESID 42 (N): C 176.700 176.700 176.107 0.593 RESID 42 (N): CA 52.900 52.900 52.275 0.625 RESID 42 (N): CB 39.000 39.000 40.069 -1.069 RESID 42 (N): H 8.740 8.740 8.425 0.315 RESID 43 (M): N 125.500 125.500 124.164 1.336 RESID 43 (M): HA 4.210 4.210 4.398 -0.188 RESID 43 (M): C 177.200 177.200 176.746 0.454 RESID 43 (M): CA 57.100 57.100 57.365 -0.265 RESID 43 (M): CB 31.600 31.600 32.430 -0.830 RESID 43 (M): H 9.080 9.080 8.975 0.105 RESID 44 (T): N 114.400 114.400 114.028 0.372 RESID 44 (T): HA 4.160 4.160 4.356 -0.196 RESID 44 (T): C 175.900 175.900 175.805 0.095 RESID 44 (T): CA 65.200 65.200 64.155 1.045 RESID 44 (T): CB 68.700 68.700 69.258 -0.558 RESID 44 (T): H 8.590 8.590 8.042 0.548 RESID 45 (T): N 110.300 110.300 111.442 -1.142 RESID 45 (T): HA 4.160 4.160 4.395 -0.235 RESID 45 (T): C 175.500 175.500 174.382 1.118 RESID 45 (T): CA 62.000 62.000 61.696 0.304 RESID 45 (T): CB 70.000 70.000 69.864 0.136 RESID 45 (T): H 7.610 7.610 7.606 0.004 RESID 46 (K): N 115.700 115.700 120.282 -4.582 RESID 46 (K): HA 3.720 3.720 3.883 -0.163 RESID 46 (K): C 174.600 174.600 175.119 -0.519 RESID 46 (K): CA 57.600 57.600 57.405 0.195 RESID 46 (K): CB 28.900 28.900 30.816 -1.915 RESID 46 (K): H 8.460 8.460 8.268 0.192 RESID 47 (K): N 117.100 117.100 117.722 -0.622 RESID 47 (K): HA 4.680 4.680 4.153 0.527 RESID 47 (K): C 176.300 176.300 177.087 -0.787 RESID 47 (K): CA 54.000 54.000 56.695 -2.695 RESID 47 (K): CB 35.100 35.100 32.559 2.541 RESID 47 (K): H 7.610 7.610 7.415 0.195 RESID 48 (N): N 117.700 117.700 120.294 -2.594 RESID 48 (N): HA 4.700 4.700 4.766 -0.066 RESID 48 (N): C 174.000 174.000 175.519 -1.519 RESID 48 (N): CA 53.600 53.600 52.515 1.085 RESID 48 (N): CB 37.700 37.700 39.189 -1.489 RESID 48 (N): H 8.740 8.740 8.823 -0.083 RESID 49 (R): N 116.800 116.800 117.250 -0.450 RESID 49 (R): HA 4.350 4.350 4.043 0.307 RESID 49 (R): C 177.500 177.500 176.427 1.073 RESID 49 (R): CA 55.600 55.600 56.575 -0.975 RESID 49 (R): CB 31.600 31.600 27.149 4.451 RESID 49 (R): H 8.530 8.530 8.068 0.462 RESID 50 (G): N 108.300 108.300 106.000 2.300 RESID 50 (G): C 173.500 173.500 173.127 0.373 RESID 50 (G): CA 45.800 45.800 45.433 0.367 RESID 50 (G): H 8.900 8.900 8.659 0.241 RESID 51 (F): N 113.900 113.900 116.265 -2.365 RESID 51 (F): HA 5.470 5.470 4.833 0.637 RESID 51 (F): C 172.000 172.000 172.532 -0.532 RESID 51 (F): CA 55.000 55.000 55.295 -0.295 RESID 51 (F): CB 42.700 42.700 40.959 1.741 RESID 51 (F): H 6.910 6.910 7.370 -0.460 RESID 52 (A): N 120.500 120.500 125.282 -4.782 RESID 52 (A): HA 4.630 4.630 4.689 -0.059 RESID 52 (A): C 173.900 173.900 174.647 -0.747 RESID 52 (A): CA 50.200 50.200 50.386 -0.186 RESID 52 (A): CB 25.100 25.100 22.361 2.739 RESID 52 (A): H 8.810 8.810 7.847 0.963 RESID 53 (F): N 115.000 115.000 120.065 -5.065 RESID 53 (F): HA 5.660 5.660 4.743 0.917 RESID 53 (F): C 175.600 175.600 175.166 0.434 RESID 53 (F): CA 56.200 56.200 57.887 -1.687 RESID 53 (F): CB 42.400 42.400 41.743 0.657 RESID 53 (F): H 8.730 8.730 8.341 0.389 RESID 54 (V): N 122.300 122.300 121.826 0.474 RESID 54 (V): HA 4.100 4.100 4.271 -0.171 RESID 54 (V): C 173.000 173.000 174.201 -1.201 RESID 54 (V): CA 61.700 61.700 61.476 0.224 RESID 54 (V): CB 34.400 34.400 34.654 -0.253 RESID 54 (V): H 9.060 9.060 8.552 0.508 RESID 55 (E): N 127.300 127.300 126.456 0.844 RESID 55 (E): HA 5.160 5.160 4.699 0.461 RESID 55 (E): C 175.900 175.900 175.597 0.303 RESID 55 (E): CA 54.000 54.000 55.022 -1.022 RESID 55 (E): CB 31.700 31.700 31.610 0.090 RESID 55 (E): H 8.860 8.860 8.277 0.583 RESID 56 (Y): N 127.500 127.500 122.959 4.541 RESID 56 (Y): HA 4.520 4.520 4.556 -0.036 RESID 56 (Y): C 175.000 175.000 176.665 -1.665 RESID 56 (Y): CA 59.700 59.700 58.902 0.798 RESID 56 (Y): CB 40.200 40.200 41.011 -0.811 RESID 56 (Y): H 9.470 9.470 7.919 1.551 RESID 57 (V): N 119.200 119.200 119.126 0.074 RESID 57 (V): HA 3.570 3.570 4.034 -0.464 RESID 57 (V): C 177.000 177.000 175.308 1.692 RESID 57 (V): CA 66.300 66.300 63.582 2.718 RESID 57 (V): CB 32.000 32.000 32.550 -0.550 RESID 57 (V): H 7.800 7.800 8.381 -0.581 RESID 58 (E): N 118.500 118.500 119.293 -0.793 RESID 58 (E): HA 4.780 4.780 4.585 0.195 RESID 58 (E): C 177.500 177.500 176.356 1.144 RESID 58 (E): CA 53.800 53.800 55.114 -1.314 RESID 58 (E): CB 30.500 30.500 30.873 -0.373 RESID 58 (E): H 9.530 9.530 8.036 1.494 RESID 59 (V): N 125.200 125.200 124.289 0.911 RESID 59 (V): HA 3.530 3.530 3.888 -0.358 RESID 59 (V): C 177.600 177.600 177.069 0.531 RESID 59 (V): CA 66.100 66.100 65.035 1.065 RESID 59 (V): CB 31.700 31.700 32.271 -0.571 RESID 59 (V): H 8.650 8.650 8.756 -0.106 RESID 60 (D): N 118.500 118.500 119.559 -1.059 RESID 60 (D): HA 4.220 4.220 4.488 -0.268 RESID 60 (D): C 178.300 178.300 177.939 0.361 RESID 60 (D): CA 57.600 57.600 57.946 -0.346 RESID 60 (D): CB 40.500 40.500 40.327 0.173 RESID 60 (D): H 8.970 8.970 8.738 0.232 RESID 61 (D): N 119.900 119.900 120.553 -0.653 RESID 61 (D): HA 4.360 4.360 4.363 -0.003 RESID 61 (D): C 176.800 176.800 178.373 -1.573 RESID 61 (D): CA 56.900 56.900 57.523 -0.623 RESID 61 (D): CB 39.800 39.800 40.515 -0.715 RESID 61 (D): H 6.920 6.920 8.581 -1.661 RESID 62 (A): N 122.700 122.700 122.166 0.534 RESID 62 (A): HA 3.380 3.380 3.201 0.179 RESID 62 (A): C 171.600 171.600 179.155 -7.555 RESID 62 (A): CA 55.100 55.100 54.867 0.233 RESID 62 (A): CB 18.200 18.200 18.158 0.042 RESID 62 (A): H 6.910 6.910 7.864 -0.954 RESID 63 (K): N 116.200 116.200 118.165 -1.965 RESID 63 (K): HA 4.190 4.190 3.867 0.323 RESID 63 (K): C 179.200 179.200 179.386 -0.186 RESID 63 (K): CA 59.300 59.300 59.510 -0.210 RESID 63 (K): CB 32.600 32.600 32.416 0.184 RESID 63 (K): H 8.020 8.020 7.437 0.583 RESID 64 (H): N 117.400 117.400 117.161 0.239 RESID 64 (H): HA 4.310 4.310 4.263 0.047 RESID 64 (H): CA 58.000 58.000 59.558 -1.558 RESID 64 (H): CB 29.100 29.100 29.480 -0.380 RESID 64 (H): H 7.460 7.460 7.791 -0.331 RESID 65 (A): N 123.700 123.700 122.449 1.251 RESID 65 (A): HA 2.170 2.170 3.806 -1.636 RESID 65 (A): C 178.700 178.700 178.990 -0.290 RESID 65 (A): CA 54.800 54.800 54.968 -0.168 RESID 65 (A): CB 19.400 19.400 18.597 0.803 RESID 65 (A): H 8.190 8.190 7.928 0.262 RESID 66 (L): N 119.800 119.800 118.611 1.189 RESID 66 (L): HA 3.430 3.430 3.979 -0.549 RESID 66 (L): C 178.700 178.700 178.847 -0.147 RESID 66 (L): CA 59.700 59.700 57.619 2.081 RESID 66 (L): CB 41.100 41.100 41.318 -0.218 RESID 66 (L): H 8.340 8.340 7.374 0.966 RESID 67 (Y): N 116.200 116.200 119.689 -3.489 RESID 67 (Y): HA 4.010 4.010 4.101 -0.091 RESID 67 (Y): C 177.700 177.700 177.587 0.113 RESID 67 (Y): CA 60.500 60.500 62.214 -1.714 RESID 67 (Y): CB 38.100 38.100 38.590 -0.490 RESID 67 (Y): H 7.760 7.760 7.632 0.128 RESID 68 (N): N 113.900 113.900 115.911 -2.011 RESID 68 (N): HA 4.430 4.430 4.548 -0.118 RESID 68 (N): C 176.400 176.400 175.904 0.496 RESID 68 (N): CA 55.600 55.600 54.664 0.936 RESID 68 (N): CB 41.400 41.400 38.708 2.692 RESID 68 (N): H 7.480 7.480 7.718 -0.238 RESID 69 (M): N 114.900 114.900 116.208 -1.308 RESID 69 (M): HA 4.760 4.760 4.470 0.290 RESID 69 (M): C 177.000 177.000 176.188 0.812 RESID 69 (M): CA 53.500 53.500 53.941 -0.441 RESID 69 (M): CB 31.100 31.100 31.776 -0.676 RESID 69 (M): H 8.310 8.310 7.337 0.973 RESID 70 (N): N 117.700 117.700 116.632 1.068 RESID 70 (N): HA 4.370 4.370 4.581 -0.211 RESID 70 (N): C 176.400 176.400 175.649 0.751 RESID 70 (N): CA 56.100 56.100 54.416 1.684 RESID 70 (N): CB 38.700 38.700 38.370 0.330 RESID 70 (N): H 7.660 7.660 7.565 0.095 RESID 71 (N): N 121.500 121.500 116.991 4.509 RESID 71 (N): HA 4.510 4.510 4.638 -0.129 RESID 71 (N): C 173.300 173.300 174.711 -1.411 RESID 71 (N): CA 55.800 55.800 52.812 2.988 RESID 71 (N): CB 38.200 38.200 38.462 -0.262 RESID 71 (N): H 8.600 8.600 8.002 0.598 RESID 72 (F): N 122.300 122.300 122.201 0.099 RESID 72 (F): HA 4.190 4.190 4.510 -0.320 RESID 72 (F): C 174.100 174.100 173.742 0.358 RESID 72 (F): CA 58.700 58.700 56.790 1.910 RESID 72 (F): CB 41.300 41.300 40.165 1.135 RESID 72 (F): H 7.870 7.870 7.593 0.277 RESID 73 (E): N 126.100 126.100 127.933 -1.833 RESID 73 (E): HA 4.230 4.230 4.416 -0.186 RESID 73 (E): C 173.000 173.000 174.247 -1.247 RESID 73 (E): CA 55.600 55.600 54.536 1.064 RESID 73 (E): CB 30.300 30.300 31.312 -1.012 RESID 73 (E): H 7.690 7.690 8.265 -0.575 RESID 74 (L): N 128.900 128.900 125.767 3.133 RESID 74 (L): HA 4.520 4.520 4.234 0.286 RESID 74 (L): C 175.500 175.500 175.958 -0.458 RESID 74 (L): CA 53.300 53.300 54.387 -1.087 RESID 74 (L): CB 44.600 44.600 43.059 1.541 RESID 74 (L): H 8.620 8.620 8.070 0.550 RESID 75 (N): N 126.800 126.800 122.286 4.514 RESID 75 (N): HA 4.210 4.210 4.455 -0.245 RESID 75 (N): C 175.600 175.600 175.818 -0.218 RESID 75 (N): CA 53.900 53.900 53.714 0.186 RESID 75 (N): CB 36.900 36.900 37.006 -0.106 RESID 75 (N): H 9.520 9.520 9.222 0.298 RESID 76 (G): N 102.300 102.300 103.987 -1.687 RESID 76 (G): C 173.600 173.600 173.915 -0.315 RESID 76 (G): CA 45.300 45.300 45.642 -0.342 RESID 76 (G): H 8.500 8.500 8.514 -0.014 RESID 77 (K): N 120.800 120.800 119.140 1.660 RESID 77 (K): HA 4.570 4.570 4.482 0.088 RESID 77 (K): C 175.100 175.100 174.439 0.661 RESID 77 (K): CA 54.200 54.200 54.610 -0.410 RESID 77 (K): CB 34.500 34.500 35.013 -0.513 RESID 77 (K): H 7.580 7.580 7.296 0.284 RESID 78 (R): N 123.300 123.300 123.321 -0.021 RESID 78 (R): HA 4.480 4.480 4.469 0.011 RESID 78 (R): C 176.600 176.600 175.696 0.904 RESID 78 (R): CA 55.300 55.300 54.197 1.103 RESID 78 (R): CB 30.300 30.300 30.683 -0.383 RESID 78 (R): H 8.580 8.580 8.566 0.014 RESID 79 (I): N 120.100 120.100 123.424 -3.324 RESID 79 (I): HA 4.700 4.700 4.430 0.270 RESID 79 (I): C 175.200 175.200 174.983 0.217 RESID 79 (I): CA 60.000 60.000 60.205 -0.204 RESID 79 (I): CB 39.400 39.400 39.121 0.279 RESID 79 (I): H 8.450 8.450 8.385 0.065 RESID 80 (H): N 119.900 119.900 125.226 -5.326 RESID 80 (H): HA 5.190 5.190 4.681 0.509 RESID 80 (H): C 173.600 173.600 174.496 -0.896 RESID 80 (H): CA 53.800 53.800 56.178 -2.378 RESID 80 (H): CB 31.300 31.300 30.033 1.267 RESID 80 (H): H 8.580 8.580 8.683 -0.103 RESID 81 (V): N 123.800 123.800 125.022 -1.222 RESID 81 (V): HA 5.280 5.280 4.329 0.951 RESID 81 (V): C 173.600 173.600 174.741 -1.141 RESID 81 (V): CA 60.200 60.200 61.615 -1.415 RESID 81 (V): CB 35.000 35.000 32.848 2.152 RESID 81 (V): H 8.650 8.650 8.274 0.376 RESID 82 (N): N 121.100 121.100 123.383 -2.283 RESID 82 (N): HA 4.750 4.750 4.986 -0.236 RESID 82 (N): C 174.000 174.000 173.499 0.501 RESID 82 (N): CA 51.900 51.900 51.824 0.076 RESID 82 (N): CB 42.900 42.900 41.490 1.410 RESID 82 (N): H 8.890 8.890 8.507 0.383 RESID 83 (Y): N 120.400 120.400 120.559 -0.159 RESID 83 (Y): HA 4.800 4.800 4.475 0.325 RESID 83 (Y): C 177.100 177.100 176.178 0.922 RESID 83 (Y): CA 59.400 59.400 59.852 -0.452 RESID 83 (Y): CB 38.700 38.700 38.183 0.517 RESID 83 (Y): H 8.480 8.480 8.663 -0.183 RESID 84 (S): N 118.000 118.000 120.293 -2.293 RESID 84 (S): HA 4.520 4.520 4.495 0.025 RESID 84 (S): C 174.100 174.100 173.874 0.226 RESID 84 (S): CA 57.700 57.700 58.010 -0.310 RESID 84 (S): CB 64.300 64.300 64.195 0.105 RESID 84 (S): H 9.040 9.040 8.669 0.371 RESID 85 (K): N 125.300 125.300 126.944 -1.644 RESID 85 (K): HA 4.440 4.440 4.074 0.366 RESID 85 (K): C 175.600 175.600 176.364 -0.764 RESID 85 (K): CA 56.300 56.300 57.000 -0.700 RESID 85 (K): CB 33.700 33.700 31.727 1.973 RESID 85 (K): H 8.410 8.410 8.707 -0.297 N HA C CA CB H RESID 0 (H): -1.447 -0.048 1.149 1.248 0.712 0.283 RESID 1 (M): 1.644 -0.271 0.697 1.625 -1.156 0.919 RESID 2 (S): -6.073 0.012 -0.111 -0.541 0.030 -0.128 RESID 3 (D): 0.532 -0.360 1.897 0.037 -0.585 0.048 RESID 4 (N): -1.503 -0.298 0.393 0.088 -0.569 0.177 RESID 5 (N): 0.572 0.122 -1.218 0.083 0.554 -0.130 RESID 6 (A): 0.920 -1.335 0.676 -0.427 2.023 -0.195 RESID 7 (T): -4.619 -0.080 -3.374 -0.887 0.431 -1.228 RESID 8 (D): -5.372 0.215 0.218 -2.126 -0.077 -0.527 RESID 9 (I): -1.387 -0.224 0.450 0.232 0.038 0.420 RESID 10 (L): -1.707 0.221 1.261 -1.110 -2.132 1.073 RESID 11 (F): -2.070 0.143 -0.734 -0.688 -0.213 1.227 RESID 12 (V): 4.120 0.237 -0.604 0.106 -2.406 0.935 RESID 13 (G): 0.649 ----- 0.026 -0.487 ----- 0.652 RESID 14 (G): 0.716 ----- 1.575 0.969 ----- -0.179 RESID 15 (I): -11.514 -0.251 -0.176 1.617 -1.714 -1.018 RESID 16 (D): 2.124 0.117 0.595 -1.083 0.958 -0.456 RESID 17 (E): 4.486 -0.059 0.266 1.389 0.580 0.119 RESID 18 (T): -2.545 -0.320 1.132 1.603 0.739 1.028 RESID 19 (I): 3.657 -0.505 -0.491 0.874 -3.797 -0.154 RESID 20 (D): 3.317 -0.189 -1.050 -1.434 -0.656 -0.227 RESID 21 (E): -4.253 -0.336 -0.404 0.467 -0.671 0.216 RESID 22 (K): 2.022 -0.122 -0.399 0.627 0.055 -0.409 RESID 23 (S): -1.908 0.039 1.402 0.414 0.145 0.215 RESID 24 (L): -2.593 0.058 -0.073 0.158 0.621 0.277 RESID 25 (Y): 2.189 -0.429 1.342 1.357 -0.371 1.362 RESID 26 (D): 1.224 -0.225 -0.344 0.080 -0.983 0.695 RESID 27 (I): -5.073 0.095 -0.104 -1.744 0.768 -0.242 RESID 28 (F): -0.379 -0.162 2.987 3.070 -1.072 0.493 RESID 29 (S): 8.042 -0.325 0.259 2.150 -0.909 1.169 RESID 30 (S): -0.914 -0.279 -0.347 -0.262 -0.827 -0.697 RESID 31 (F): -5.955 -0.296 -2.189 -0.525 -1.073 -0.815 RESID 32 (G): -1.848 ----- -0.857 0.031 ----- -0.319 RESID 33 (D): -9.710 0.039 2.294 -0.193 -1.501 -0.254 RESID 34 (I): 7.441 -0.273 -0.082 2.082 0.812 0.462 RESID 35 (R): 2.896 -0.040 -0.461 -0.766 0.551 0.929 RESID 36 (N): -0.267 -0.094 -0.897 0.412 2.085 -0.467 RESID 37 (I): 0.248 0.373 -1.536 -0.695 0.974 -0.504 RESID 38 (E): -2.670 0.087 0.198 -1.437 2.789 0.247 RESID 39 (V): -0.367 ----- ----- -0.520 -0.776 0.567 RESID 40 (P): ----- -0.245 1.001 0.388 0.293 ----- RESID 41 (L): -2.722 -0.260 2.024 -0.629 -1.725 0.295 RESID 42 (N): 0.460 -0.426 0.593 0.625 -1.069 0.315 RESID 43 (M): 1.336 -0.188 0.454 -0.265 -0.830 0.105 RESID 44 (T): 0.372 -0.196 0.095 1.045 -0.558 0.548 RESID 45 (T): -1.142 -0.235 1.118 0.304 0.136 0.004 RESID 46 (K): -4.582 -0.163 -0.519 0.195 -1.915 0.192 RESID 47 (K): -0.622 0.527 -0.787 -2.695 2.541 0.195 RESID 48 (N): -2.594 -0.066 -1.519 1.085 -1.489 -0.083 RESID 49 (R): -0.450 0.307 1.073 -0.975 4.451 0.462 RESID 50 (G): 2.300 ----- 0.373 0.367 ----- 0.241 RESID 51 (F): -2.365 0.637 -0.532 -0.295 1.741 -0.460 RESID 52 (A): -4.782 -0.059 -0.747 -0.186 2.739 0.963 RESID 53 (F): -5.065 0.917 0.434 -1.687 0.657 0.389 RESID 54 (V): 0.474 -0.171 -1.201 0.224 -0.253 0.508 RESID 55 (E): 0.844 0.461 0.303 -1.022 0.090 0.583 RESID 56 (Y): 4.541 -0.036 -1.665 0.798 -0.811 1.551 RESID 57 (V): 0.074 -0.464 1.692 2.718 -0.550 -0.581 RESID 58 (E): -0.793 0.195 1.144 -1.314 -0.373 1.494 RESID 59 (V): 0.911 -0.358 0.531 1.065 -0.571 -0.106 RESID 60 (D): -1.059 -0.268 0.361 -0.346 0.173 0.232 RESID 61 (D): -0.653 -0.003 -1.573 -0.623 -0.715 -1.661 RESID 62 (A): 0.534 0.179 -7.555 0.233 0.042 -0.954 RESID 63 (K): -1.965 0.323 -0.186 -0.210 0.184 0.583 RESID 64 (H): 0.239 0.047 ----- -1.558 -0.380 -0.331 RESID 65 (A): 1.251 -1.636 -0.290 -0.168 0.803 0.262 RESID 66 (L): 1.189 -0.549 -0.147 2.081 -0.218 0.966 RESID 67 (Y): -3.489 -0.091 0.113 -1.714 -0.490 0.128 RESID 68 (N): -2.011 -0.118 0.496 0.936 2.692 -0.238 RESID 69 (M): -1.308 0.290 0.812 -0.441 -0.676 0.973 RESID 70 (N): 1.068 -0.211 0.751 1.684 0.330 0.095 RESID 71 (N): 4.509 -0.129 -1.411 2.988 -0.262 0.598 RESID 72 (F): 0.099 -0.320 0.358 1.910 1.135 0.277 RESID 73 (E): -1.833 -0.186 -1.247 1.064 -1.012 -0.575 RESID 74 (L): 3.133 0.286 -0.458 -1.087 1.541 0.550 RESID 75 (N): 4.514 -0.245 -0.218 0.186 -0.106 0.298 RESID 76 (G): -1.687 ----- -0.315 -0.342 ----- -0.014 RESID 77 (K): 1.660 0.088 0.661 -0.410 -0.513 0.284 RESID 78 (R): -0.021 0.011 0.904 1.103 -0.383 0.014 RESID 79 (I): -3.324 0.270 0.217 -0.204 0.279 0.065 RESID 80 (H): -5.326 0.509 -0.896 -2.378 1.267 -0.103 RESID 81 (V): -1.222 0.951 -1.141 -1.415 2.152 0.376 RESID 82 (N): -2.283 -0.236 0.501 0.076 1.410 0.383 RESID 83 (Y): -0.159 0.325 0.922 -0.452 0.517 -0.183 RESID 84 (S): -2.293 0.025 0.226 -0.310 0.105 0.371 RESID 85 (K): -1.644 0.366 -0.764 -0.700 1.973 -0.297 DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 86 Average Difference: 0.645 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 91 Average Difference: 0.055 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.341 ppm Count: 85 Average Difference: 0.061 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 87 Average Difference: -0.055 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 82 Average Difference: -0.067 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 86 Average Difference: -0.170 +/- 0.597 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 118.585 -2.985 RESID -1 (S): HA 4.410 4.410 4.451 -0.041 RESID -1 (S): C 172.000 172.000 174.164 -2.164 RESID -1 (S): CA 58.200 58.200 57.184 1.016 RESID -1 (S): CB 63.900 63.900 62.574 1.326 RESID -1 (S): H 8.670 8.670 8.382 0.288 RESID 0 (H): N 121.200 121.200 119.291 1.909 RESID 0 (H): HA 4.590 4.590 4.159 0.431 RESID 0 (H): C 174.800 174.800 175.018 -0.218 RESID 0 (H): CA 56.100 56.100 56.960 -0.860 RESID 0 (H): CB 29.900 29.900 29.330 0.570 RESID 0 (H): H 8.730 8.730 8.004 0.726 RESID 1 (M): N 121.800 121.800 121.612 0.188 RESID 1 (M): HA 4.370 4.370 4.454 -0.084 RESID 1 (M): C 176.300 176.300 177.198 -0.898 RESID 1 (M): CA 55.700 55.700 56.121 -0.421 RESID 1 (M): CB 32.800 32.800 31.478 1.322 RESID 1 (M): H 8.450 8.450 8.640 -0.190 RESID 2 (S): N 116.700 116.700 122.918 -6.218 RESID 2 (S): HA 4.370 4.370 4.596 -0.226 RESID 2 (S): C 174.200 174.200 174.669 -0.469 RESID 2 (S): CA 58.400 58.400 58.276 0.124 RESID 2 (S): CB 63.800 63.800 61.865 1.935 RESID 2 (S): H 8.410 8.410 8.724 -0.314 RESID 3 (D): N 122.100 122.100 121.936 0.164 RESID 3 (D): HA 4.550 4.550 4.508 0.042 RESID 3 (D): C 176.100 176.100 176.153 -0.053 RESID 3 (D): CA 54.500 54.500 55.189 -0.689 RESID 3 (D): CB 41.200 41.200 41.141 0.059 RESID 3 (D): H 8.340 8.340 8.223 0.117 RESID 4 (N): N 119.100 119.100 118.058 1.042 RESID 4 (N): HA 4.580 4.580 4.755 -0.175 RESID 4 (N): C 174.900 174.900 174.376 0.524 RESID 4 (N): CA 53.700 53.700 53.103 0.597 RESID 4 (N): CB 38.900 38.900 40.928 -2.028 RESID 4 (N): H 8.420 8.420 8.242 0.178 RESID 5 (N): N 118.400 118.400 120.429 -2.029 RESID 5 (N): HA 4.540 4.540 4.518 0.022 RESID 5 (N): C 173.900 173.900 174.271 -0.371 RESID 5 (N): CA 53.200 53.200 54.173 -0.973 RESID 5 (N): CB 38.700 38.700 38.830 -0.130 RESID 5 (N): H 8.340 8.340 8.670 -0.330 RESID 6 (A): N 122.100 122.100 118.529 3.571 RESID 6 (A): HA 2.740 2.740 3.744 -1.004 RESID 6 (A): C 177.000 177.000 175.784 1.216 RESID 6 (A): CA 52.300 52.300 52.470 -0.170 RESID 6 (A): CB 20.000 20.000 18.697 1.303 RESID 6 (A): H 7.590 7.590 7.168 0.422 RESID 7 (T): N 112.700 112.700 118.647 -5.947 RESID 7 (T): HA 4.390 4.390 4.417 -0.027 RESID 7 (T): C 171.700 171.700 175.597 -3.897 RESID 7 (T): CA 59.800 59.800 60.794 -0.994 RESID 7 (T): CB 70.600 70.600 70.325 0.275 RESID 7 (T): H 6.840 6.840 8.039 -1.199 RESID 8 (D): N 114.600 114.600 121.612 -7.012 RESID 8 (D): HA 4.490 4.490 4.262 0.228 RESID 8 (D): C 174.300 174.300 174.308 -0.008 RESID 8 (D): CA 53.500 53.500 55.887 -2.387 RESID 8 (D): CB 39.800 39.800 39.773 0.027 RESID 8 (D): H 8.170 8.170 8.782 -0.612 RESID 9 (I): N 117.800 117.800 118.436 -0.636 RESID 9 (I): HA 4.810 4.810 4.388 0.422 RESID 9 (I): C 174.700 174.700 174.066 0.634 RESID 9 (I): CA 60.600 60.600 60.653 -0.053 RESID 9 (I): CB 40.300 40.300 40.173 0.127 RESID 9 (I): H 7.890 7.890 7.468 0.422 RESID 10 (L): N 125.300 125.300 126.483 -1.183 RESID 10 (L): HA 4.960 4.960 4.836 0.124 RESID 10 (L): C 176.100 176.100 174.748 1.352 RESID 10 (L): CA 52.900 52.900 54.097 -1.197 RESID 10 (L): CB 43.100 43.100 45.278 -2.178 RESID 10 (L): H 9.370 9.370 8.359 1.011 RESID 11 (F): N 124.300 124.300 126.881 -2.581 RESID 11 (F): HA 4.670 4.670 4.801 -0.131 RESID 11 (F): C 173.400 173.400 173.264 0.136 RESID 11 (F): CA 57.000 57.000 56.230 0.770 RESID 11 (F): CB 40.700 40.700 41.081 -0.381 RESID 11 (F): H 9.310 9.310 8.551 0.759 RESID 12 (V): N 128.300 128.300 127.539 0.761 RESID 12 (V): HA 4.420 4.420 4.596 -0.176 RESID 12 (V): C 173.900 173.900 174.473 -0.573 RESID 12 (V): CA 60.200 60.200 60.801 -0.601 RESID 12 (V): CB 33.100 33.100 34.351 -1.251 RESID 12 (V): H 8.380 8.380 7.904 0.476 RESID 13 (G): N 111.800 111.800 112.707 -0.907 RESID 13 (G): C 173.800 173.800 173.212 0.588 RESID 13 (G): CA 43.400 43.400 43.321 0.079 RESID 13 (G): H 9.150 9.150 7.808 1.342 RESID 14 (G): N 107.600 107.600 108.438 -0.838 RESID 14 (G): C 175.400 175.400 173.908 1.492 RESID 14 (G): CA 45.800 45.800 44.970 0.830 RESID 14 (G): H 8.260 8.260 8.127 0.133 RESID 15 (I): N 111.100 111.100 117.194 -6.094 RESID 15 (I): HA 4.040 4.040 4.364 -0.324 RESID 15 (I): C 175.500 175.500 175.065 0.435 RESID 15 (I): CA 60.500 60.500 59.258 1.242 RESID 15 (I): CB 38.500 38.500 39.353 -0.853 RESID 15 (I): H 6.930 6.930 7.243 -0.313 RESID 16 (D): N 122.800 122.800 122.720 0.080 RESID 16 (D): HA 4.580 4.580 4.621 -0.041 RESID 16 (D): C 177.200 177.200 176.850 0.350 RESID 16 (D): CA 53.700 53.700 53.468 0.232 RESID 16 (D): CB 42.500 42.500 42.958 -0.458 RESID 16 (D): H 8.320 8.320 8.581 -0.261 RESID 17 (E): N 119.600 119.600 120.828 -1.228 RESID 17 (E): HA 4.140 4.140 4.175 -0.035 RESID 17 (E): C 176.800 176.800 176.324 0.476 RESID 17 (E): CA 58.600 58.600 57.866 0.734 RESID 17 (E): CB 29.800 29.800 29.217 0.583 RESID 17 (E): H 8.830 8.830 8.668 0.162 RESID 18 (T): N 111.300 111.300 115.664 -4.364 RESID 18 (T): HA 4.250 4.250 4.429 -0.179 RESID 18 (T): C 175.200 175.200 173.788 1.412 RESID 18 (T): CA 62.600 62.600 61.156 1.444 RESID 18 (T): CB 69.600 69.600 69.055 0.545 RESID 18 (T): H 8.740 8.740 7.789 0.951 RESID 19 (I): N 123.300 123.300 119.604 3.696 RESID 19 (I): HA 3.880 3.880 4.581 -0.701 RESID 19 (I): C 174.300 174.300 174.199 0.101 RESID 19 (I): CA 59.900 59.900 58.648 1.252 RESID 19 (I): CB 35.600 35.600 38.940 -3.340 RESID 19 (I): H 7.220 7.220 7.243 -0.023 RESID 20 (D): N 125.600 125.600 121.742 3.858 RESID 20 (D): HA 4.640 4.640 4.800 -0.160 RESID 20 (D): C 175.300 175.300 176.487 -1.187 RESID 20 (D): CA 51.500 51.500 52.978 -1.478 RESID 20 (D): CB 43.000 43.000 44.226 -1.226 RESID 20 (D): H 7.790 7.790 8.078 -0.288 RESID 21 (E): N 118.400 118.400 120.893 -2.493 RESID 21 (E): HA 3.630 3.630 4.024 -0.395 RESID 21 (E): C 177.900 177.900 177.736 0.164 RESID 21 (E): CA 60.900 60.900 60.178 0.723 RESID 21 (E): CB 29.200 29.200 30.015 -0.815 RESID 21 (E): H 9.220 9.220 8.894 0.326 RESID 22 (K): N 119.700 119.700 118.182 1.518 RESID 22 (K): HA 4.060 4.060 4.305 -0.245 RESID 22 (K): C 178.500 178.500 178.387 0.113 RESID 22 (K): CA 59.300 59.300 58.350 0.950 RESID 22 (K): CB 31.800 31.800 31.888 -0.088 RESID 22 (K): H 8.040 8.040 8.380 -0.340 RESID 23 (S): N 114.900 114.900 117.038 -2.138 RESID 23 (S): HA 4.300 4.300 4.243 0.057 RESID 23 (S): C 177.600 177.600 176.431 1.169 RESID 23 (S): CA 61.800 61.800 61.117 0.682 RESID 23 (S): CB 62.900 62.900 62.816 0.084 RESID 23 (S): H 8.240 8.240 8.054 0.186 RESID 24 (L): N 118.800 118.800 121.050 -2.250 RESID 24 (L): HA 4.180 4.180 4.165 0.015 RESID 24 (L): C 178.700 178.700 178.871 -0.171 RESID 24 (L): CA 57.300 57.300 56.890 0.410 RESID 24 (L): CB 42.100 42.100 41.560 0.539 RESID 24 (L): H 7.750 7.750 7.502 0.248 RESID 25 (Y): N 123.200 123.200 120.480 2.720 RESID 25 (Y): HA 3.630 3.630 4.079 -0.449 RESID 25 (Y): C 178.600 178.600 177.303 1.297 RESID 25 (Y): CA 63.200 63.200 61.228 1.972 RESID 25 (Y): CB 38.200 38.200 38.402 -0.202 RESID 25 (Y): H 8.970 8.970 7.905 1.065 RESID 26 (D): N 119.800 119.800 117.534 2.266 RESID 26 (D): HA 4.270 4.270 4.532 -0.262 RESID 26 (D): C 177.900 177.900 177.888 0.012 RESID 26 (D): CA 57.700 57.700 57.112 0.588 RESID 26 (D): CB 40.000 40.000 41.150 -1.150 RESID 26 (D): H 8.510 8.510 7.822 0.688 RESID 27 (I): N 114.700 114.700 118.262 -3.562 RESID 27 (I): HA 3.960 3.960 3.939 0.021 RESID 27 (I): C 177.700 177.700 178.083 -0.383 RESID 27 (I): CA 63.300 63.300 64.299 -0.999 RESID 27 (I): CB 39.000 39.000 38.465 0.535 RESID 27 (I): H 7.320 7.320 7.580 -0.260 RESID 28 (F): N 116.900 116.900 117.900 -1.000 RESID 28 (F): HA 4.370 4.370 4.520 -0.150 RESID 28 (F): C 179.900 179.900 176.728 3.172 RESID 28 (F): CA 62.300 62.300 59.408 2.892 RESID 28 (F): CB 37.300 37.300 38.738 -1.438 RESID 28 (F): H 8.650 8.650 7.939 0.711 RESID 29 (S): N 120.100 120.100 112.445 7.655 RESID 29 (S): HA 4.410 4.410 4.659 -0.249 RESID 29 (S): C 175.600 175.600 175.337 0.263 RESID 29 (S): CA 61.300 61.300 59.200 2.100 RESID 29 (S): CB 62.200 62.200 62.938 -0.737 RESID 29 (S): H 8.880 8.880 7.851 1.029 RESID 30 (S): N 116.200 116.200 117.366 -1.166 RESID 30 (S): HA 3.940 3.940 4.263 -0.323 RESID 30 (S): C 174.900 174.900 175.910 -1.010 RESID 30 (S): CA 60.400 60.400 60.761 -0.360 RESID 30 (S): CB 62.400 62.400 63.286 -0.886 RESID 30 (S): H 7.270 7.270 7.874 -0.604 RESID 31 (F): N 115.600 115.600 121.102 -5.502 RESID 31 (F): HA 4.280 4.280 4.589 -0.309 RESID 31 (F): C 174.100 174.100 176.211 -2.111 RESID 31 (F): CA 58.900 58.900 59.140 -0.240 RESID 31 (F): CB 39.300 39.300 40.151 -0.851 RESID 31 (F): H 6.980 6.980 8.027 -1.047 RESID 32 (G): N 104.900 104.900 107.388 -2.488 RESID 32 (G): C 171.600 171.600 172.846 -1.246 RESID 32 (G): CA 44.300 44.300 44.406 -0.106 RESID 32 (G): H 7.300 7.300 7.684 -0.384 RESID 33 (D): N 116.100 116.100 125.601 -9.501 RESID 33 (D): HA 4.510 4.510 4.541 -0.031 RESID 33 (D): C 176.800 176.800 174.716 2.084 RESID 33 (D): CA 55.400 55.400 55.254 0.146 RESID 33 (D): CB 40.600 40.600 42.468 -1.868 RESID 33 (D): H 8.120 8.120 8.485 -0.365 RESID 34 (I): N 126.400 126.400 119.306 7.094 RESID 34 (I): HA 3.850 3.850 4.095 -0.245 RESID 34 (I): C 176.200 176.200 176.205 -0.005 RESID 34 (I): CA 60.200 60.200 58.526 1.674 RESID 34 (I): CB 39.900 39.900 39.562 0.338 RESID 34 (I): H 8.670 8.670 8.007 0.663 RESID 35 (R): N 128.900 128.900 125.837 3.063 RESID 35 (R): HA 4.160 4.160 4.169 -0.009 RESID 35 (R): C 175.600 175.600 175.860 -0.260 RESID 35 (R): CA 57.500 57.500 58.199 -0.699 RESID 35 (R): CB 31.700 31.700 31.153 0.547 RESID 35 (R): H 9.320 9.320 8.387 0.933 RESID 36 (N): N 114.300 114.300 114.523 -0.223 RESID 36 (N): HA 4.710 4.710 4.754 -0.044 RESID 36 (N): C 172.000 172.000 172.814 -0.814 RESID 36 (N): CA 53.500 53.500 53.302 0.198 RESID 36 (N): CB 42.600 42.600 40.386 2.215 RESID 36 (N): H 7.620 7.620 8.096 -0.476 RESID 37 (I): N 122.700 122.700 122.887 -0.187 RESID 37 (I): HA 4.770 4.770 4.374 0.396 RESID 37 (I): C 173.300 173.300 174.514 -1.214 RESID 37 (I): CA 60.600 60.600 60.755 -0.155 RESID 37 (I): CB 41.200 41.200 40.382 0.818 RESID 37 (I): H 8.030 8.030 8.503 -0.473 RESID 38 (E): N 126.700 126.700 128.751 -2.051 RESID 38 (E): HA 4.660 4.660 4.577 0.083 RESID 38 (E): C 174.800 174.800 174.625 0.175 RESID 38 (E): CA 54.400 54.400 55.560 -1.160 RESID 38 (E): CB 33.400 33.400 30.644 2.756 RESID 38 (E): H 8.870 8.870 8.486 0.384 RESID 39 (V): N 126.400 126.400 126.712 -0.312 RESID 39 (V): CA 58.700 58.700 59.112 -0.412 RESID 39 (V): CB 32.600 32.600 33.285 -0.685 RESID 39 (V): H 8.970 8.970 8.334 0.636 RESID 40 (P): HA 4.230 4.230 4.448 -0.218 RESID 40 (P): C 176.300 176.300 175.356 0.944 RESID 40 (P): CA 63.300 63.300 62.891 0.409 RESID 40 (P): CB 32.500 32.500 32.350 0.150 RESID 41 (L): N 120.700 120.700 123.456 -2.756 RESID 41 (L): HA 4.520 4.520 4.805 -0.285 RESID 41 (L): C 177.900 177.900 175.933 1.967 RESID 41 (L): CA 53.100 53.100 54.111 -1.011 RESID 41 (L): CB 44.300 44.300 45.536 -1.236 RESID 41 (L): H 8.520 8.520 8.245 0.275 RESID 42 (N): N 121.400 121.400 121.155 0.245 RESID 42 (N): HA 4.560 4.560 5.065 -0.505 RESID 42 (N): C 176.700 176.700 176.579 0.121 RESID 42 (N): CA 52.900 52.900 52.063 0.837 RESID 42 (N): CB 39.000 39.000 40.764 -1.764 RESID 42 (N): H 8.740 8.740 8.643 0.097 RESID 43 (M): N 125.500 125.500 121.213 4.287 RESID 43 (M): HA 4.210 4.210 4.588 -0.378 RESID 43 (M): C 177.200 177.200 176.323 0.877 RESID 43 (M): CA 57.100 57.100 57.518 -0.418 RESID 43 (M): CB 31.600 31.600 32.329 -0.729 RESID 43 (M): H 9.080 9.080 8.686 0.394 RESID 44 (T): N 114.400 114.400 115.633 -1.233 RESID 44 (T): HA 4.160 4.160 4.328 -0.168 RESID 44 (T): C 175.900 175.900 175.998 -0.098 RESID 44 (T): CA 65.200 65.200 64.887 0.313 RESID 44 (T): CB 68.700 68.700 68.973 -0.273 RESID 44 (T): H 8.590 8.590 8.042 0.548 RESID 45 (T): N 110.300 110.300 113.872 -3.572 RESID 45 (T): HA 4.160 4.160 4.405 -0.245 RESID 45 (T): C 175.500 175.500 174.010 1.490 RESID 45 (T): CA 62.000 62.000 61.502 0.498 RESID 45 (T): CB 70.000 70.000 69.424 0.577 RESID 45 (T): H 7.610 7.610 7.692 -0.082 RESID 46 (K): N 115.700 115.700 121.156 -5.456 RESID 46 (K): HA 3.720 3.720 3.948 -0.228 RESID 46 (K): C 174.600 174.600 174.991 -0.391 RESID 46 (K): CA 57.600 57.600 57.308 0.292 RESID 46 (K): CB 28.900 28.900 30.725 -1.825 RESID 46 (K): H 8.460 8.460 7.871 0.589 RESID 47 (K): N 117.100 117.100 116.514 0.586 RESID 47 (K): HA 4.680 4.680 4.166 0.514 RESID 47 (K): C 176.300 176.300 177.221 -0.921 RESID 47 (K): CA 54.000 54.000 56.219 -2.219 RESID 47 (K): CB 35.100 35.100 32.736 2.365 RESID 47 (K): H 7.610 7.610 7.926 -0.316 RESID 48 (N): N 117.700 117.700 119.596 -1.896 RESID 48 (N): HA 4.700 4.700 4.670 0.030 RESID 48 (N): C 174.000 174.000 175.438 -1.438 RESID 48 (N): CA 53.600 53.600 52.325 1.275 RESID 48 (N): CB 37.700 37.700 39.267 -1.567 RESID 48 (N): H 8.740 8.740 8.681 0.059 RESID 49 (R): N 116.800 116.800 117.271 -0.471 RESID 49 (R): HA 4.350 4.350 4.021 0.329 RESID 49 (R): C 177.500 177.500 176.488 1.012 RESID 49 (R): CA 55.600 55.600 56.459 -0.859 RESID 49 (R): CB 31.600 31.600 27.106 4.494 RESID 49 (R): H 8.530 8.530 8.495 0.035 RESID 50 (G): N 108.300 108.300 106.356 1.944 RESID 50 (G): C 173.500 173.500 173.473 0.027 RESID 50 (G): CA 45.800 45.800 45.346 0.454 RESID 50 (G): H 8.900 8.900 8.765 0.135 RESID 51 (F): N 113.900 113.900 116.406 -2.506 RESID 51 (F): HA 5.470 5.470 4.534 0.936 RESID 51 (F): C 172.000 172.000 171.951 0.049 RESID 51 (F): CA 55.000 55.000 56.130 -1.130 RESID 51 (F): CB 42.700 42.700 40.518 2.182 RESID 51 (F): H 6.910 6.910 7.418 -0.508 RESID 52 (A): N 120.500 120.500 125.575 -5.075 RESID 52 (A): HA 4.630 4.630 4.590 0.040 RESID 52 (A): C 173.900 173.900 174.676 -0.776 RESID 52 (A): CA 50.200 50.200 50.932 -0.732 RESID 52 (A): CB 25.100 25.100 22.320 2.780 RESID 52 (A): H 8.810 8.810 7.842 0.968 RESID 53 (F): N 115.000 115.000 120.248 -5.248 RESID 53 (F): HA 5.660 5.660 4.722 0.938 RESID 53 (F): C 175.600 175.600 175.166 0.434 RESID 53 (F): CA 56.200 56.200 58.311 -2.111 RESID 53 (F): CB 42.400 42.400 41.273 1.127 RESID 53 (F): H 8.730 8.730 8.101 0.629 RESID 54 (V): N 122.300 122.300 121.096 1.204 RESID 54 (V): HA 4.100 4.100 4.322 -0.222 RESID 54 (V): C 173.000 173.000 174.197 -1.197 RESID 54 (V): CA 61.700 61.700 61.415 0.285 RESID 54 (V): CB 34.400 34.400 33.779 0.621 RESID 54 (V): H 9.060 9.060 8.391 0.669 RESID 55 (E): N 127.300 127.300 126.518 0.782 RESID 55 (E): HA 5.160 5.160 4.728 0.432 RESID 55 (E): C 175.900 175.900 175.612 0.288 RESID 55 (E): CA 54.000 54.000 54.837 -0.837 RESID 55 (E): CB 31.700 31.700 32.332 -0.632 RESID 55 (E): H 8.860 8.860 8.226 0.634 RESID 56 (Y): N 127.500 127.500 124.153 3.347 RESID 56 (Y): HA 4.520 4.520 4.571 -0.051 RESID 56 (Y): C 175.000 175.000 176.879 -1.879 RESID 56 (Y): CA 59.700 59.700 58.362 1.338 RESID 56 (Y): CB 40.200 40.200 40.569 -0.369 RESID 56 (Y): H 9.470 9.470 8.072 1.398 RESID 57 (V): N 119.200 119.200 121.536 -2.336 RESID 57 (V): HA 3.570 3.570 3.914 -0.344 RESID 57 (V): C 177.000 177.000 176.722 0.278 RESID 57 (V): CA 66.300 66.300 65.240 1.060 RESID 57 (V): CB 32.000 32.000 32.121 -0.121 RESID 57 (V): H 7.800 7.800 7.934 -0.134 RESID 58 (E): N 118.500 118.500 117.435 1.065 RESID 58 (E): HA 4.780 4.780 4.580 0.200 RESID 58 (E): C 177.500 177.500 177.398 0.102 RESID 58 (E): CA 53.800 53.800 55.757 -1.957 RESID 58 (E): CB 30.500 30.500 31.023 -0.523 RESID 58 (E): H 9.530 9.530 8.162 1.368 RESID 59 (V): N 125.200 125.200 122.030 3.170 RESID 59 (V): HA 3.530 3.530 4.015 -0.485 RESID 59 (V): C 177.600 177.600 176.825 0.775 RESID 59 (V): CA 66.100 66.100 64.951 1.149 RESID 59 (V): CB 31.700 31.700 32.589 -0.889 RESID 59 (V): H 8.650 8.650 8.491 0.159 RESID 60 (D): N 118.500 118.500 120.723 -2.223 RESID 60 (D): HA 4.220 4.220 4.393 -0.173 RESID 60 (D): C 178.300 178.300 177.593 0.707 RESID 60 (D): CA 57.600 57.600 57.681 -0.082 RESID 60 (D): CB 40.500 40.500 40.730 -0.230 RESID 60 (D): H 8.970 8.970 8.611 0.359 RESID 61 (D): N 119.900 119.900 119.605 0.295 RESID 61 (D): HA 4.360 4.360 4.506 -0.146 RESID 61 (D): C 176.800 176.800 178.319 -1.519 RESID 61 (D): CA 56.900 56.900 57.298 -0.398 RESID 61 (D): CB 39.800 39.800 40.575 -0.775 RESID 61 (D): H 6.920 6.920 8.645 -1.725 RESID 62 (A): N 122.700 122.700 122.598 0.102 RESID 62 (A): HA 3.380 3.380 3.550 -0.170 RESID 62 (A): C 171.600 171.600 179.360 -7.760 RESID 62 (A): CA 55.100 55.100 54.948 0.152 RESID 62 (A): CB 18.200 18.200 18.342 -0.142 RESID 62 (A): H 6.910 6.910 7.657 -0.747 RESID 63 (K): N 116.200 116.200 118.567 -2.367 RESID 63 (K): HA 4.190 4.190 3.990 0.200 RESID 63 (K): C 179.200 179.200 179.336 -0.136 RESID 63 (K): CA 59.300 59.300 59.138 0.162 RESID 63 (K): CB 32.600 32.600 32.010 0.590 RESID 63 (K): H 8.020 8.020 7.676 0.344 RESID 64 (H): N 117.400 117.400 117.782 -0.382 RESID 64 (H): HA 4.310 4.310 4.291 0.019 RESID 64 (H): CA 58.000 58.000 59.203 -1.203 RESID 64 (H): CB 29.100 29.100 29.486 -0.386 RESID 64 (H): H 7.460 7.460 7.553 -0.093 RESID 65 (A): N 123.700 123.700 122.392 1.308 RESID 65 (A): HA 2.170 2.170 3.891 -1.721 RESID 65 (A): C 178.700 178.700 178.491 0.209 RESID 65 (A): CA 54.800 54.800 54.780 0.020 RESID 65 (A): CB 19.400 19.400 18.832 0.568 RESID 65 (A): H 8.190 8.190 7.602 0.588 RESID 66 (L): N 119.800 119.800 118.312 1.488 RESID 66 (L): HA 3.430 3.430 4.026 -0.596 RESID 66 (L): C 178.700 178.700 179.098 -0.398 RESID 66 (L): CA 59.700 59.700 57.637 2.063 RESID 66 (L): CB 41.100 41.100 41.671 -0.571 RESID 66 (L): H 8.340 8.340 7.421 0.919 RESID 67 (Y): N 116.200 116.200 120.159 -3.959 RESID 67 (Y): HA 4.010 4.010 4.155 -0.145 RESID 67 (Y): C 177.700 177.700 177.500 0.200 RESID 67 (Y): CA 60.500 60.500 62.092 -1.592 RESID 67 (Y): CB 38.100 38.100 38.440 -0.340 RESID 67 (Y): H 7.760 7.760 7.896 -0.136 RESID 68 (N): N 113.900 113.900 115.425 -1.525 RESID 68 (N): HA 4.430 4.430 4.571 -0.141 RESID 68 (N): C 176.400 176.400 176.167 0.233 RESID 68 (N): CA 55.600 55.600 54.943 0.657 RESID 68 (N): CB 41.400 41.400 38.429 2.971 RESID 68 (N): H 7.480 7.480 7.856 -0.376 RESID 69 (M): N 114.900 114.900 115.598 -0.698 RESID 69 (M): HA 4.760 4.760 4.505 0.256 RESID 69 (M): C 177.000 177.000 176.988 0.012 RESID 69 (M): CA 53.500 53.500 54.391 -0.891 RESID 69 (M): CB 31.100 31.100 32.197 -1.097 RESID 69 (M): H 8.310 8.310 7.456 0.854 RESID 70 (N): N 117.700 117.700 118.734 -1.034 RESID 70 (N): HA 4.370 4.370 4.711 -0.341 RESID 70 (N): C 176.400 176.400 176.049 0.351 RESID 70 (N): CA 56.100 56.100 55.494 0.606 RESID 70 (N): CB 38.700 38.700 39.168 -0.468 RESID 70 (N): H 7.660 7.660 7.687 -0.027 RESID 71 (N): N 121.500 121.500 116.619 4.881 RESID 71 (N): HA 4.510 4.510 4.680 -0.170 RESID 71 (N): C 173.300 173.300 174.513 -1.213 RESID 71 (N): CA 55.800 55.800 53.150 2.650 RESID 71 (N): CB 38.200 38.200 38.406 -0.206 RESID 71 (N): H 8.600 8.600 8.335 0.265 RESID 72 (F): N 122.300 122.300 120.724 1.576 RESID 72 (F): HA 4.190 4.190 4.619 -0.429 RESID 72 (F): C 174.100 174.100 173.723 0.377 RESID 72 (F): CA 58.700 58.700 56.776 1.924 RESID 72 (F): CB 41.300 41.300 41.965 -0.665 RESID 72 (F): H 7.870 7.870 7.431 0.439 RESID 73 (E): N 126.100 126.100 126.162 -0.062 RESID 73 (E): HA 4.230 4.230 4.532 -0.302 RESID 73 (E): C 173.000 173.000 173.987 -0.987 RESID 73 (E): CA 55.600 55.600 54.340 1.260 RESID 73 (E): CB 30.300 30.300 32.087 -1.787 RESID 73 (E): H 7.690 7.690 7.584 0.106 RESID 74 (L): N 128.900 128.900 127.151 1.749 RESID 74 (L): HA 4.520 4.520 4.302 0.218 RESID 74 (L): C 175.500 175.500 175.800 -0.300 RESID 74 (L): CA 53.300 53.300 54.384 -1.084 RESID 74 (L): CB 44.600 44.600 42.763 1.837 RESID 74 (L): H 8.620 8.620 8.161 0.459 RESID 75 (N): N 126.800 126.800 122.011 4.789 RESID 75 (N): HA 4.210 4.210 4.490 -0.280 RESID 75 (N): C 175.600 175.600 175.513 0.087 RESID 75 (N): CA 53.900 53.900 53.895 0.006 RESID 75 (N): CB 36.900 36.900 37.245 -0.345 RESID 75 (N): H 9.520 9.520 9.062 0.458 RESID 76 (G): N 102.300 102.300 102.186 0.114 RESID 76 (G): C 173.600 173.600 173.527 0.073 RESID 76 (G): CA 45.300 45.300 45.339 -0.039 RESID 76 (G): H 8.500 8.500 8.445 0.055 RESID 77 (K): N 120.800 120.800 118.409 2.391 RESID 77 (K): HA 4.570 4.570 4.501 0.069 RESID 77 (K): C 175.100 175.100 174.216 0.884 RESID 77 (K): CA 54.200 54.200 54.590 -0.390 RESID 77 (K): CB 34.500 34.500 34.833 -0.333 RESID 77 (K): H 7.580 7.580 7.561 0.019 RESID 78 (R): N 123.300 123.300 124.107 -0.807 RESID 78 (R): HA 4.480 4.480 4.454 0.026 RESID 78 (R): C 176.600 176.600 175.746 0.854 RESID 78 (R): CA 55.300 55.300 55.473 -0.173 RESID 78 (R): CB 30.300 30.300 31.003 -0.703 RESID 78 (R): H 8.580 8.580 8.503 0.077 RESID 79 (I): N 120.100 120.100 124.071 -3.971 RESID 79 (I): HA 4.700 4.700 4.446 0.254 RESID 79 (I): C 175.200 175.200 174.508 0.692 RESID 79 (I): CA 60.000 60.000 59.503 0.497 RESID 79 (I): CB 39.400 39.400 38.842 0.558 RESID 79 (I): H 8.450 8.450 8.556 -0.106 RESID 80 (H): N 119.900 119.900 126.644 -6.744 RESID 80 (H): HA 5.190 5.190 4.566 0.624 RESID 80 (H): C 173.600 173.600 173.832 -0.232 RESID 80 (H): CA 53.800 53.800 55.367 -1.567 RESID 80 (H): CB 31.300 31.300 30.766 0.534 RESID 80 (H): H 8.580 8.580 8.128 0.452 RESID 81 (V): N 123.800 123.800 127.622 -3.822 RESID 81 (V): HA 5.280 5.280 4.582 0.698 RESID 81 (V): C 173.600 173.600 174.705 -1.105 RESID 81 (V): CA 60.200 60.200 60.975 -0.775 RESID 81 (V): CB 35.000 35.000 32.915 2.085 RESID 81 (V): H 8.650 8.650 8.168 0.482 RESID 82 (N): N 121.100 121.100 123.424 -2.324 RESID 82 (N): HA 4.750 4.750 5.098 -0.348 RESID 82 (N): C 174.000 174.000 173.501 0.499 RESID 82 (N): CA 51.900 51.900 51.762 0.138 RESID 82 (N): CB 42.900 42.900 41.051 1.849 RESID 82 (N): H 8.890 8.890 8.432 0.458 RESID 83 (Y): N 120.400 120.400 120.332 0.068 RESID 83 (Y): HA 4.800 4.800 4.704 0.096 RESID 83 (Y): C 177.100 177.100 175.253 1.847 RESID 83 (Y): CA 59.400 59.400 59.283 0.117 RESID 83 (Y): CB 38.700 38.700 39.706 -1.006 RESID 83 (Y): H 8.480 8.480 8.628 -0.148 RESID 84 (S): N 118.000 118.000 115.554 2.446 RESID 84 (S): HA 4.520 4.520 4.420 0.100 RESID 84 (S): C 174.100 174.100 172.491 1.609 RESID 84 (S): CA 57.700 57.700 56.533 1.167 RESID 84 (S): CB 64.300 64.300 65.070 -0.770 RESID 84 (S): H 9.040 9.040 7.469 1.571 RESID 85 (K): N 125.300 125.300 121.667 3.633 RESID 85 (K): HA 4.440 4.440 4.414 0.026 RESID 85 (K): C 175.600 175.600 175.304 0.296 RESID 85 (K): CA 56.300 56.300 55.558 0.742 RESID 85 (K): CB 33.700 33.700 33.217 0.483 RESID 85 (K): H 8.410 8.410 8.212 0.198 N HA C CA CB H RESID 0 (H): 1.909 0.431 -0.218 -0.860 0.570 0.726 RESID 1 (M): 0.188 -0.084 -0.898 -0.421 1.322 -0.190 RESID 2 (S): -6.218 -0.226 -0.469 0.124 1.935 -0.314 RESID 3 (D): 0.164 0.042 -0.053 -0.689 0.059 0.117 RESID 4 (N): 1.042 -0.175 0.524 0.597 -2.028 0.178 RESID 5 (N): -2.029 0.022 -0.371 -0.973 -0.130 -0.330 RESID 6 (A): 3.571 -1.004 1.216 -0.170 1.303 0.422 RESID 7 (T): -5.947 -0.027 -3.897 -0.994 0.275 -1.199 RESID 8 (D): -7.012 0.228 -0.008 -2.387 0.027 -0.612 RESID 9 (I): -0.636 0.422 0.634 -0.053 0.127 0.422 RESID 10 (L): -1.183 0.124 1.352 -1.197 -2.178 1.011 RESID 11 (F): -2.581 -0.131 0.136 0.770 -0.381 0.759 RESID 12 (V): 0.761 -0.176 -0.573 -0.601 -1.251 0.476 RESID 13 (G): -0.907 ----- 0.588 0.079 ----- 1.342 RESID 14 (G): -0.838 ----- 1.492 0.830 ----- 0.133 RESID 15 (I): -6.094 -0.324 0.435 1.242 -0.853 -0.313 RESID 16 (D): 0.080 -0.041 0.350 0.232 -0.458 -0.261 RESID 17 (E): -1.228 -0.035 0.476 0.734 0.583 0.162 RESID 18 (T): -4.364 -0.179 1.412 1.444 0.545 0.951 RESID 19 (I): 3.696 -0.701 0.101 1.252 -3.340 -0.023 RESID 20 (D): 3.858 -0.160 -1.187 -1.478 -1.226 -0.288 RESID 21 (E): -2.493 -0.395 0.164 0.723 -0.815 0.326 RESID 22 (K): 1.518 -0.245 0.113 0.950 -0.088 -0.340 RESID 23 (S): -2.138 0.057 1.169 0.682 0.084 0.186 RESID 24 (L): -2.250 0.015 -0.171 0.410 0.539 0.248 RESID 25 (Y): 2.720 -0.449 1.297 1.972 -0.202 1.065 RESID 26 (D): 2.266 -0.262 0.012 0.588 -1.150 0.688 RESID 27 (I): -3.562 0.021 -0.383 -0.999 0.535 -0.260 RESID 28 (F): -1.000 -0.150 3.172 2.892 -1.438 0.711 RESID 29 (S): 7.655 -0.249 0.263 2.100 -0.737 1.029 RESID 30 (S): -1.166 -0.323 -1.010 -0.360 -0.886 -0.604 RESID 31 (F): -5.502 -0.309 -2.111 -0.240 -0.851 -1.047 RESID 32 (G): -2.488 ----- -1.246 -0.106 ----- -0.384 RESID 33 (D): -9.501 -0.031 2.084 0.146 -1.868 -0.365 RESID 34 (I): 7.094 -0.245 -0.005 1.674 0.338 0.663 RESID 35 (R): 3.063 -0.009 -0.260 -0.699 0.547 0.933 RESID 36 (N): -0.223 -0.044 -0.814 0.198 2.215 -0.476 RESID 37 (I): -0.187 0.396 -1.214 -0.155 0.818 -0.473 RESID 38 (E): -2.051 0.083 0.175 -1.160 2.756 0.384 RESID 39 (V): -0.312 ----- ----- -0.412 -0.685 0.636 RESID 40 (P): ----- -0.218 0.944 0.409 0.150 ----- RESID 41 (L): -2.756 -0.285 1.967 -1.011 -1.236 0.275 RESID 42 (N): 0.245 -0.505 0.121 0.837 -1.764 0.097 RESID 43 (M): 4.287 -0.378 0.877 -0.418 -0.729 0.394 RESID 44 (T): -1.233 -0.168 -0.098 0.313 -0.273 0.548 RESID 45 (T): -3.572 -0.245 1.490 0.498 0.577 -0.082 RESID 46 (K): -5.456 -0.228 -0.391 0.292 -1.825 0.589 RESID 47 (K): 0.586 0.514 -0.921 -2.219 2.365 -0.316 RESID 48 (N): -1.896 0.030 -1.438 1.275 -1.567 0.059 RESID 49 (R): -0.471 0.329 1.012 -0.859 4.494 0.035 RESID 50 (G): 1.944 ----- 0.027 0.454 ----- 0.135 RESID 51 (F): -2.506 0.936 0.049 -1.130 2.182 -0.508 RESID 52 (A): -5.075 0.040 -0.776 -0.732 2.780 0.968 RESID 53 (F): -5.248 0.938 0.434 -2.111 1.127 0.629 RESID 54 (V): 1.204 -0.222 -1.197 0.285 0.621 0.669 RESID 55 (E): 0.782 0.432 0.288 -0.837 -0.632 0.634 RESID 56 (Y): 3.347 -0.051 -1.879 1.338 -0.369 1.398 RESID 57 (V): -2.336 -0.344 0.278 1.060 -0.121 -0.134 RESID 58 (E): 1.065 0.200 0.102 -1.957 -0.523 1.368 RESID 59 (V): 3.170 -0.485 0.775 1.149 -0.889 0.159 RESID 60 (D): -2.223 -0.173 0.707 -0.082 -0.230 0.359 RESID 61 (D): 0.295 -0.146 -1.519 -0.398 -0.775 -1.725 RESID 62 (A): 0.102 -0.170 -7.760 0.152 -0.142 -0.747 RESID 63 (K): -2.367 0.200 -0.136 0.162 0.590 0.344 RESID 64 (H): -0.382 0.019 ----- -1.203 -0.386 -0.093 RESID 65 (A): 1.308 -1.721 0.209 0.020 0.568 0.588 RESID 66 (L): 1.488 -0.596 -0.398 2.063 -0.571 0.919 RESID 67 (Y): -3.959 -0.145 0.200 -1.592 -0.340 -0.136 RESID 68 (N): -1.525 -0.141 0.233 0.657 2.971 -0.376 RESID 69 (M): -0.698 0.256 0.012 -0.891 -1.097 0.854 RESID 70 (N): -1.034 -0.341 0.351 0.606 -0.468 -0.027 RESID 71 (N): 4.881 -0.170 -1.213 2.650 -0.206 0.265 RESID 72 (F): 1.576 -0.429 0.377 1.924 -0.665 0.439 RESID 73 (E): -0.062 -0.302 -0.987 1.260 -1.787 0.106 RESID 74 (L): 1.749 0.218 -0.300 -1.084 1.837 0.459 RESID 75 (N): 4.789 -0.280 0.087 0.006 -0.345 0.458 RESID 76 (G): 0.114 ----- 0.073 -0.039 ----- 0.055 RESID 77 (K): 2.391 0.069 0.884 -0.390 -0.333 0.019 RESID 78 (R): -0.807 0.026 0.854 -0.173 -0.703 0.077 RESID 79 (I): -3.971 0.254 0.692 0.497 0.558 -0.106 RESID 80 (H): -6.744 0.624 -0.232 -1.567 0.534 0.452 RESID 81 (V): -3.822 0.698 -1.105 -0.775 2.085 0.482 RESID 82 (N): -2.324 -0.348 0.499 0.138 1.849 0.458 RESID 83 (Y): 0.068 0.096 1.847 0.117 -1.006 -0.148 RESID 84 (S): 2.446 0.100 1.609 1.167 -0.770 1.571 RESID 85 (K): 3.633 0.026 0.296 0.742 0.483 0.198 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 86 Average Difference: 0.631 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 91 Average Difference: 0.058 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.342 ppm Count: 85 Average Difference: 0.035 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 87 Average Difference: -0.084 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 82 Average Difference: -0.017 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 86 Average Difference: -0.210 +/- 0.582 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 114.054 1.546 RESID -1 (S): HA 4.410 4.410 4.576 -0.166 RESID -1 (S): C 172.000 172.000 173.670 -1.670 RESID -1 (S): CA 58.200 58.200 57.913 0.287 RESID -1 (S): CB 63.900 63.900 64.660 -0.760 RESID -1 (S): H 8.670 8.670 8.114 0.556 RESID 0 (H): N 121.200 121.200 121.346 -0.146 RESID 0 (H): HA 4.590 4.590 4.452 0.138 RESID 0 (H): C 174.800 174.800 174.169 0.631 RESID 0 (H): CA 56.100 56.100 56.886 -0.786 RESID 0 (H): CB 29.900 29.900 30.378 -0.478 RESID 0 (H): H 8.730 8.730 9.033 -0.303 RESID 1 (M): N 121.800 121.800 116.266 5.534 RESID 1 (M): HA 4.370 4.370 4.338 0.032 RESID 1 (M): C 176.300 176.300 174.947 1.353 RESID 1 (M): CA 55.700 55.700 55.242 0.459 RESID 1 (M): CB 32.800 32.800 33.309 -0.509 RESID 1 (M): H 8.450 8.450 8.145 0.305 RESID 2 (S): N 116.700 116.700 117.342 -0.642 RESID 2 (S): HA 4.370 4.370 4.598 -0.228 RESID 2 (S): C 174.200 174.200 174.498 -0.298 RESID 2 (S): CA 58.400 58.400 57.866 0.534 RESID 2 (S): CB 63.800 63.800 63.230 0.570 RESID 2 (S): H 8.410 8.410 8.577 -0.167 RESID 3 (D): N 122.100 122.100 126.459 -4.359 RESID 3 (D): HA 4.550 4.550 4.381 0.169 RESID 3 (D): C 176.100 176.100 175.195 0.905 RESID 3 (D): CA 54.500 54.500 56.786 -2.286 RESID 3 (D): CB 41.200 41.200 41.656 -0.456 RESID 3 (D): H 8.340 8.340 8.607 -0.267 RESID 4 (N): N 119.100 119.100 111.539 7.561 RESID 4 (N): HA 4.580 4.580 4.659 -0.079 RESID 4 (N): C 174.900 174.900 173.724 1.176 RESID 4 (N): CA 53.700 53.700 52.095 1.605 RESID 4 (N): CB 38.900 38.900 39.793 -0.893 RESID 4 (N): H 8.420 8.420 7.841 0.579 RESID 5 (N): N 118.400 118.400 116.674 1.726 RESID 5 (N): HA 4.540 4.540 4.440 0.100 RESID 5 (N): C 173.900 173.900 174.756 -0.856 RESID 5 (N): CA 53.200 53.200 53.644 -0.444 RESID 5 (N): CB 38.700 38.700 37.809 0.891 RESID 5 (N): H 8.340 8.340 8.377 -0.037 RESID 6 (A): N 122.100 122.100 119.422 2.678 RESID 6 (A): HA 2.740 2.740 3.398 -0.658 RESID 6 (A): C 177.000 177.000 175.767 1.233 RESID 6 (A): CA 52.300 52.300 52.379 -0.079 RESID 6 (A): CB 20.000 20.000 17.929 2.071 RESID 6 (A): H 7.590 7.590 7.093 0.497 RESID 7 (T): N 112.700 112.700 118.422 -5.722 RESID 7 (T): HA 4.390 4.390 4.527 -0.137 RESID 7 (T): C 171.700 171.700 174.777 -3.077 RESID 7 (T): CA 59.800 59.800 60.584 -0.784 RESID 7 (T): CB 70.600 70.600 70.607 -0.007 RESID 7 (T): H 6.840 6.840 8.224 -1.384 RESID 8 (D): N 114.600 114.600 124.297 -9.697 RESID 8 (D): HA 4.490 4.490 4.286 0.204 RESID 8 (D): C 174.300 174.300 174.001 0.299 RESID 8 (D): CA 53.500 53.500 56.110 -2.610 RESID 8 (D): CB 39.800 39.800 40.420 -0.620 RESID 8 (D): H 8.170 8.170 8.986 -0.816 RESID 9 (I): N 117.800 117.800 119.084 -1.284 RESID 9 (I): HA 4.810 4.810 4.409 0.401 RESID 9 (I): C 174.700 174.700 173.763 0.937 RESID 9 (I): CA 60.600 60.600 60.529 0.071 RESID 9 (I): CB 40.300 40.300 40.297 0.003 RESID 9 (I): H 7.890 7.890 7.565 0.325 RESID 10 (L): N 125.300 125.300 126.932 -1.632 RESID 10 (L): HA 4.960 4.960 4.888 0.072 RESID 10 (L): C 176.100 176.100 174.975 1.125 RESID 10 (L): CA 52.900 52.900 54.129 -1.229 RESID 10 (L): CB 43.100 43.100 45.268 -2.168 RESID 10 (L): H 9.370 9.370 8.212 1.158 RESID 11 (F): N 124.300 124.300 127.043 -2.743 RESID 11 (F): HA 4.670 4.670 4.758 -0.088 RESID 11 (F): C 173.400 173.400 174.110 -0.710 RESID 11 (F): CA 57.000 57.000 57.675 -0.675 RESID 11 (F): CB 40.700 40.700 40.932 -0.232 RESID 11 (F): H 9.310 9.310 8.359 0.951 RESID 12 (V): N 128.300 128.300 125.067 3.233 RESID 12 (V): HA 4.420 4.420 4.215 0.205 RESID 12 (V): C 173.900 173.900 174.345 -0.445 RESID 12 (V): CA 60.200 60.200 60.073 0.127 RESID 12 (V): CB 33.100 33.100 35.527 -2.427 RESID 12 (V): H 8.380 8.380 7.508 0.872 RESID 13 (G): N 111.800 111.800 110.992 0.808 RESID 13 (G): C 173.800 173.800 173.785 0.015 RESID 13 (G): CA 43.400 43.400 43.492 -0.092 RESID 13 (G): H 9.150 9.150 8.448 0.702 RESID 14 (G): N 107.600 107.600 107.050 0.550 RESID 14 (G): C 175.400 175.400 173.954 1.446 RESID 14 (G): CA 45.800 45.800 44.610 1.190 RESID 14 (G): H 8.260 8.260 8.404 -0.144 RESID 15 (I): N 111.100 111.100 121.597 -10.497 RESID 15 (I): HA 4.040 4.040 4.300 -0.260 RESID 15 (I): C 175.500 175.500 175.162 0.338 RESID 15 (I): CA 60.500 60.500 59.142 1.358 RESID 15 (I): CB 38.500 38.500 40.058 -1.558 RESID 15 (I): H 6.930 6.930 7.515 -0.585 RESID 16 (D): N 122.800 122.800 122.627 0.173 RESID 16 (D): HA 4.580 4.580 4.501 0.079 RESID 16 (D): C 177.200 177.200 176.752 0.448 RESID 16 (D): CA 53.700 53.700 54.234 -0.534 RESID 16 (D): CB 42.500 42.500 42.802 -0.302 RESID 16 (D): H 8.320 8.320 8.653 -0.333 RESID 17 (E): N 119.600 119.600 119.901 -0.301 RESID 17 (E): HA 4.140 4.140 4.312 -0.172 RESID 17 (E): C 176.800 176.800 176.536 0.264 RESID 17 (E): CA 58.600 58.600 57.231 1.369 RESID 17 (E): CB 29.800 29.800 29.044 0.756 RESID 17 (E): H 8.830 8.830 8.720 0.110 RESID 18 (T): N 111.300 111.300 115.446 -4.146 RESID 18 (T): HA 4.250 4.250 4.405 -0.155 RESID 18 (T): C 175.200 175.200 174.399 0.801 RESID 18 (T): CA 62.600 62.600 61.619 0.981 RESID 18 (T): CB 69.600 69.600 69.233 0.367 RESID 18 (T): H 8.740 8.740 7.884 0.856 RESID 19 (I): N 123.300 123.300 118.055 5.245 RESID 19 (I): HA 3.880 3.880 4.380 -0.500 RESID 19 (I): C 174.300 174.300 174.388 -0.088 RESID 19 (I): CA 59.900 59.900 58.813 1.087 RESID 19 (I): CB 35.600 35.600 38.812 -3.212 RESID 19 (I): H 7.220 7.220 7.328 -0.108 RESID 20 (D): N 125.600 125.600 121.664 3.936 RESID 20 (D): HA 4.640 4.640 4.806 -0.166 RESID 20 (D): C 175.300 175.300 176.492 -1.192 RESID 20 (D): CA 51.500 51.500 53.336 -1.836 RESID 20 (D): CB 43.000 43.000 44.149 -1.149 RESID 20 (D): H 7.790 7.790 7.774 0.016 RESID 21 (E): N 118.400 118.400 122.440 -4.040 RESID 21 (E): HA 3.630 3.630 3.924 -0.294 RESID 21 (E): C 177.900 177.900 178.318 -0.418 RESID 21 (E): CA 60.900 60.900 60.399 0.501 RESID 21 (E): CB 29.200 29.200 29.859 -0.659 RESID 21 (E): H 9.220 9.220 8.986 0.234 RESID 22 (K): N 119.700 119.700 117.893 1.807 RESID 22 (K): HA 4.060 4.060 4.237 -0.177 RESID 22 (K): C 178.500 178.500 178.935 -0.435 RESID 22 (K): CA 59.300 59.300 58.737 0.563 RESID 22 (K): CB 31.800 31.800 31.789 0.011 RESID 22 (K): H 8.040 8.040 8.493 -0.453 RESID 23 (S): N 114.900 114.900 115.855 -0.955 RESID 23 (S): HA 4.300 4.300 4.266 0.034 RESID 23 (S): C 177.600 177.600 176.331 1.269 RESID 23 (S): CA 61.800 61.800 61.118 0.682 RESID 23 (S): CB 62.900 62.900 62.849 0.051 RESID 23 (S): H 8.240 8.240 8.088 0.152 RESID 24 (L): N 118.800 118.800 121.498 -2.698 RESID 24 (L): HA 4.180 4.180 4.182 -0.002 RESID 24 (L): C 178.700 178.700 178.696 0.004 RESID 24 (L): CA 57.300 57.300 56.851 0.449 RESID 24 (L): CB 42.100 42.100 41.513 0.587 RESID 24 (L): H 7.750 7.750 7.478 0.272 RESID 25 (Y): N 123.200 123.200 121.207 1.993 RESID 25 (Y): HA 3.630 3.630 4.046 -0.416 RESID 25 (Y): C 178.600 178.600 177.219 1.381 RESID 25 (Y): CA 63.200 63.200 60.599 2.601 RESID 25 (Y): CB 38.200 38.200 38.294 -0.094 RESID 25 (Y): H 8.970 8.970 7.555 1.415 RESID 26 (D): N 119.800 119.800 118.967 0.833 RESID 26 (D): HA 4.270 4.270 4.376 -0.106 RESID 26 (D): C 177.900 177.900 178.791 -0.891 RESID 26 (D): CA 57.700 57.700 57.792 -0.092 RESID 26 (D): CB 40.000 40.000 40.877 -0.877 RESID 26 (D): H 8.510 8.510 7.859 0.651 RESID 27 (I): N 114.700 114.700 119.319 -4.619 RESID 27 (I): HA 3.960 3.960 3.867 0.093 RESID 27 (I): C 177.700 177.700 177.911 -0.211 RESID 27 (I): CA 63.300 63.300 64.985 -1.685 RESID 27 (I): CB 39.000 39.000 38.332 0.668 RESID 27 (I): H 7.320 7.320 7.537 -0.217 RESID 28 (F): N 116.900 116.900 117.116 -0.216 RESID 28 (F): HA 4.370 4.370 4.521 -0.151 RESID 28 (F): C 179.900 179.900 177.505 2.395 RESID 28 (F): CA 62.300 62.300 58.755 3.545 RESID 28 (F): CB 37.300 37.300 38.495 -1.194 RESID 28 (F): H 8.650 8.650 8.034 0.616 RESID 29 (S): N 120.100 120.100 114.192 5.908 RESID 29 (S): HA 4.410 4.410 4.548 -0.138 RESID 29 (S): C 175.600 175.600 175.513 0.087 RESID 29 (S): CA 61.300 61.300 59.523 1.777 RESID 29 (S): CB 62.200 62.200 63.165 -0.965 RESID 29 (S): H 8.880 8.880 7.789 1.091 RESID 30 (S): N 116.200 116.200 117.273 -1.073 RESID 30 (S): HA 3.940 3.940 4.249 -0.309 RESID 30 (S): C 174.900 174.900 175.917 -1.017 RESID 30 (S): CA 60.400 60.400 60.785 -0.385 RESID 30 (S): CB 62.400 62.400 63.030 -0.630 RESID 30 (S): H 7.270 7.270 7.990 -0.720 RESID 31 (F): N 115.600 115.600 121.699 -6.099 RESID 31 (F): HA 4.280 4.280 4.575 -0.295 RESID 31 (F): C 174.100 174.100 176.205 -2.105 RESID 31 (F): CA 58.900 58.900 59.236 -0.336 RESID 31 (F): CB 39.300 39.300 40.017 -0.717 RESID 31 (F): H 6.980 6.980 8.034 -1.054 RESID 32 (G): N 104.900 104.900 107.362 -2.462 RESID 32 (G): C 171.600 171.600 172.870 -1.270 RESID 32 (G): CA 44.300 44.300 44.608 -0.308 RESID 32 (G): H 7.300 7.300 7.655 -0.355 RESID 33 (D): N 116.100 116.100 126.773 -10.673 RESID 33 (D): HA 4.510 4.510 4.567 -0.057 RESID 33 (D): C 176.800 176.800 174.654 2.146 RESID 33 (D): CA 55.400 55.400 55.591 -0.191 RESID 33 (D): CB 40.600 40.600 42.041 -1.441 RESID 33 (D): H 8.120 8.120 8.500 -0.380 RESID 34 (I): N 126.400 126.400 118.363 8.037 RESID 34 (I): HA 3.850 3.850 4.145 -0.295 RESID 34 (I): C 176.200 176.200 175.812 0.388 RESID 34 (I): CA 60.200 60.200 58.134 2.066 RESID 34 (I): CB 39.900 39.900 38.952 0.948 RESID 34 (I): H 8.670 8.670 8.309 0.361 RESID 35 (R): N 128.900 128.900 124.919 3.981 RESID 35 (R): HA 4.160 4.160 4.211 -0.051 RESID 35 (R): C 175.600 175.600 176.443 -0.843 RESID 35 (R): CA 57.500 57.500 57.900 -0.400 RESID 35 (R): CB 31.700 31.700 31.361 0.339 RESID 35 (R): H 9.320 9.320 8.410 0.910 RESID 36 (N): N 114.300 114.300 114.436 -0.136 RESID 36 (N): HA 4.710 4.710 4.799 -0.089 RESID 36 (N): C 172.000 172.000 172.862 -0.862 RESID 36 (N): CA 53.500 53.500 53.066 0.434 RESID 36 (N): CB 42.600 42.600 40.880 1.720 RESID 36 (N): H 7.620 7.620 8.052 -0.432 RESID 37 (I): N 122.700 122.700 121.900 0.800 RESID 37 (I): HA 4.770 4.770 4.463 0.307 RESID 37 (I): C 173.300 173.300 174.523 -1.223 RESID 37 (I): CA 60.600 60.600 61.112 -0.513 RESID 37 (I): CB 41.200 41.200 40.552 0.648 RESID 37 (I): H 8.030 8.030 8.445 -0.415 RESID 38 (E): N 126.700 126.700 128.400 -1.700 RESID 38 (E): HA 4.660 4.660 4.701 -0.041 RESID 38 (E): C 174.800 174.800 174.245 0.555 RESID 38 (E): CA 54.400 54.400 55.471 -1.071 RESID 38 (E): CB 33.400 33.400 31.624 1.776 RESID 38 (E): H 8.870 8.870 8.565 0.305 RESID 39 (V): N 126.400 126.400 127.120 -0.720 RESID 39 (V): CA 58.700 58.700 59.009 -0.309 RESID 39 (V): CB 32.600 32.600 32.907 -0.307 RESID 39 (V): H 8.970 8.970 8.447 0.523 RESID 40 (P): HA 4.230 4.230 4.332 -0.102 RESID 40 (P): C 176.300 176.300 175.186 1.114 RESID 40 (P): CA 63.300 63.300 62.959 0.341 RESID 40 (P): CB 32.500 32.500 32.198 0.302 RESID 41 (L): N 120.700 120.700 123.177 -2.477 RESID 41 (L): HA 4.520 4.520 4.642 -0.122 RESID 41 (L): C 177.900 177.900 175.724 2.176 RESID 41 (L): CA 53.100 53.100 53.668 -0.568 RESID 41 (L): CB 44.300 44.300 45.680 -1.380 RESID 41 (L): H 8.520 8.520 8.133 0.387 RESID 42 (N): N 121.400 121.400 122.378 -0.978 RESID 42 (N): HA 4.560 4.560 4.953 -0.393 RESID 42 (N): C 176.700 176.700 176.254 0.446 RESID 42 (N): CA 52.900 52.900 52.218 0.682 RESID 42 (N): CB 39.000 39.000 39.818 -0.818 RESID 42 (N): H 8.740 8.740 8.295 0.445 RESID 43 (M): N 125.500 125.500 123.816 1.684 RESID 43 (M): HA 4.210 4.210 4.400 -0.190 RESID 43 (M): C 177.200 177.200 176.327 0.873 RESID 43 (M): CA 57.100 57.100 57.069 0.031 RESID 43 (M): CB 31.600 31.600 31.935 -0.335 RESID 43 (M): H 9.080 9.080 8.905 0.175 RESID 44 (T): N 114.400 114.400 112.965 1.435 RESID 44 (T): HA 4.160 4.160 4.295 -0.135 RESID 44 (T): C 175.900 175.900 175.652 0.248 RESID 44 (T): CA 65.200 65.200 64.686 0.514 RESID 44 (T): CB 68.700 68.700 68.996 -0.296 RESID 44 (T): H 8.590 8.590 7.969 0.621 RESID 45 (T): N 110.300 110.300 114.501 -4.201 RESID 45 (T): HA 4.160 4.160 4.378 -0.218 RESID 45 (T): C 175.500 175.500 173.456 2.044 RESID 45 (T): CA 62.000 62.000 61.244 0.756 RESID 45 (T): CB 70.000 70.000 69.979 0.021 RESID 45 (T): H 7.610 7.610 7.758 -0.148 RESID 46 (K): N 115.700 115.700 122.314 -6.614 RESID 46 (K): HA 3.720 3.720 3.917 -0.197 RESID 46 (K): C 174.600 174.600 173.717 0.883 RESID 46 (K): CA 57.600 57.600 57.361 0.239 RESID 46 (K): CB 28.900 28.900 31.195 -2.295 RESID 46 (K): H 8.460 8.460 8.193 0.267 RESID 47 (K): N 117.100 117.100 121.523 -4.423 RESID 47 (K): HA 4.680 4.680 4.580 0.100 RESID 47 (K): C 176.300 176.300 176.707 -0.407 RESID 47 (K): CA 54.000 54.000 54.077 -0.077 RESID 47 (K): CB 35.100 35.100 34.451 0.649 RESID 47 (K): H 7.610 7.610 8.052 -0.442 RESID 48 (N): N 117.700 117.700 120.969 -3.269 RESID 48 (N): HA 4.700 4.700 4.877 -0.177 RESID 48 (N): C 174.000 174.000 175.554 -1.554 RESID 48 (N): CA 53.600 53.600 52.620 0.980 RESID 48 (N): CB 37.700 37.700 38.963 -1.263 RESID 48 (N): H 8.740 8.740 8.791 -0.051 RESID 49 (R): N 116.800 116.800 116.248 0.552 RESID 49 (R): HA 4.350 4.350 3.975 0.375 RESID 49 (R): C 177.500 177.500 176.458 1.042 RESID 49 (R): CA 55.600 55.600 56.622 -1.022 RESID 49 (R): CB 31.600 31.600 27.093 4.507 RESID 49 (R): H 8.530 8.530 8.368 0.162 RESID 50 (G): N 108.300 108.300 105.913 2.387 RESID 50 (G): C 173.500 173.500 173.213 0.287 RESID 50 (G): CA 45.800 45.800 45.222 0.578 RESID 50 (G): H 8.900 8.900 8.870 0.030 RESID 51 (F): N 113.900 113.900 115.824 -1.924 RESID 51 (F): HA 5.470 5.470 4.677 0.793 RESID 51 (F): C 172.000 172.000 172.288 -0.288 RESID 51 (F): CA 55.000 55.000 55.947 -0.947 RESID 51 (F): CB 42.700 42.700 40.588 2.112 RESID 51 (F): H 6.910 6.910 7.191 -0.281 RESID 52 (A): N 120.500 120.500 124.927 -4.427 RESID 52 (A): HA 4.630 4.630 4.560 0.070 RESID 52 (A): C 173.900 173.900 174.609 -0.709 RESID 52 (A): CA 50.200 50.200 50.385 -0.185 RESID 52 (A): CB 25.100 25.100 22.380 2.720 RESID 52 (A): H 8.810 8.810 7.727 1.083 RESID 53 (F): N 115.000 115.000 119.999 -4.999 RESID 53 (F): HA 5.660 5.660 4.768 0.892 RESID 53 (F): C 175.600 175.600 174.917 0.683 RESID 53 (F): CA 56.200 56.200 56.729 -0.529 RESID 53 (F): CB 42.400 42.400 41.153 1.247 RESID 53 (F): H 8.730 8.730 7.917 0.813 RESID 54 (V): N 122.300 122.300 121.835 0.465 RESID 54 (V): HA 4.100 4.100 4.335 -0.235 RESID 54 (V): C 173.000 173.000 174.193 -1.193 RESID 54 (V): CA 61.700 61.700 61.517 0.183 RESID 54 (V): CB 34.400 34.400 34.391 0.009 RESID 54 (V): H 9.060 9.060 8.440 0.620 RESID 55 (E): N 127.300 127.300 127.330 -0.030 RESID 55 (E): HA 5.160 5.160 4.656 0.504 RESID 55 (E): C 175.900 175.900 175.595 0.305 RESID 55 (E): CA 54.000 54.000 55.286 -1.286 RESID 55 (E): CB 31.700 31.700 32.103 -0.403 RESID 55 (E): H 8.860 8.860 8.291 0.569 RESID 56 (Y): N 127.500 127.500 125.183 2.317 RESID 56 (Y): HA 4.520 4.520 4.483 0.037 RESID 56 (Y): C 175.000 175.000 175.931 -0.931 RESID 56 (Y): CA 59.700 59.700 59.382 0.318 RESID 56 (Y): CB 40.200 40.200 40.039 0.161 RESID 56 (Y): H 9.470 9.470 8.087 1.383 RESID 57 (V): N 119.200 119.200 120.721 -1.521 RESID 57 (V): HA 3.570 3.570 3.949 -0.379 RESID 57 (V): C 177.000 177.000 176.476 0.524 RESID 57 (V): CA 66.300 66.300 64.929 1.371 RESID 57 (V): CB 32.000 32.000 32.228 -0.229 RESID 57 (V): H 7.800 7.800 7.948 -0.148 RESID 58 (E): N 118.500 118.500 117.045 1.455 RESID 58 (E): HA 4.780 4.780 4.661 0.119 RESID 58 (E): C 177.500 177.500 177.434 0.066 RESID 58 (E): CA 53.800 53.800 55.434 -1.634 RESID 58 (E): CB 30.500 30.500 31.595 -1.095 RESID 58 (E): H 9.530 9.530 8.128 1.402 RESID 59 (V): N 125.200 125.200 121.304 3.896 RESID 59 (V): HA 3.530 3.530 3.978 -0.448 RESID 59 (V): C 177.600 177.600 176.967 0.633 RESID 59 (V): CA 66.100 66.100 65.453 0.647 RESID 59 (V): CB 31.700 31.700 32.519 -0.819 RESID 59 (V): H 8.650 8.650 8.451 0.199 RESID 60 (D): N 118.500 118.500 119.893 -1.393 RESID 60 (D): HA 4.220 4.220 4.303 -0.083 RESID 60 (D): C 178.300 178.300 177.541 0.759 RESID 60 (D): CA 57.600 57.600 57.863 -0.263 RESID 60 (D): CB 40.500 40.500 40.723 -0.223 RESID 60 (D): H 8.970 8.970 8.744 0.226 RESID 61 (D): N 119.900 119.900 119.260 0.640 RESID 61 (D): HA 4.360 4.360 4.349 0.011 RESID 61 (D): C 176.800 176.800 178.136 -1.336 RESID 61 (D): CA 56.900 56.900 57.363 -0.463 RESID 61 (D): CB 39.800 39.800 40.383 -0.583 RESID 61 (D): H 6.920 6.920 8.657 -1.737 RESID 62 (A): N 122.700 122.700 122.152 0.548 RESID 62 (A): HA 3.380 3.380 3.262 0.118 RESID 62 (A): C 171.600 171.600 179.107 -7.507 RESID 62 (A): CA 55.100 55.100 54.789 0.311 RESID 62 (A): CB 18.200 18.200 18.251 -0.051 RESID 62 (A): H 6.910 6.910 7.498 -0.588 RESID 63 (K): N 116.200 116.200 116.396 -0.196 RESID 63 (K): HA 4.190 4.190 3.860 0.330 RESID 63 (K): C 179.200 179.200 179.053 0.147 RESID 63 (K): CA 59.300 59.300 59.054 0.246 RESID 63 (K): CB 32.600 32.600 31.859 0.741 RESID 63 (K): H 8.020 8.020 7.335 0.685 RESID 64 (H): N 117.400 117.400 118.618 -1.218 RESID 64 (H): HA 4.310 4.310 4.429 -0.119 RESID 64 (H): CA 58.000 58.000 58.718 -0.718 RESID 64 (H): CB 29.100 29.100 30.268 -1.168 RESID 64 (H): H 7.460 7.460 7.564 -0.104 RESID 65 (A): N 123.700 123.700 122.135 1.565 RESID 65 (A): HA 2.170 2.170 3.893 -1.723 RESID 65 (A): C 178.700 178.700 178.961 -0.261 RESID 65 (A): CA 54.800 54.800 54.715 0.085 RESID 65 (A): CB 19.400 19.400 18.431 0.969 RESID 65 (A): H 8.190 8.190 7.476 0.714 RESID 66 (L): N 119.800 119.800 117.437 2.363 RESID 66 (L): HA 3.430 3.430 4.055 -0.625 RESID 66 (L): C 178.700 178.700 178.984 -0.284 RESID 66 (L): CA 59.700 59.700 57.727 1.972 RESID 66 (L): CB 41.100 41.100 41.578 -0.478 RESID 66 (L): H 8.340 8.340 7.391 0.949 RESID 67 (Y): N 116.200 116.200 119.894 -3.694 RESID 67 (Y): HA 4.010 4.010 4.072 -0.062 RESID 67 (Y): C 177.700 177.700 177.281 0.419 RESID 67 (Y): CA 60.500 60.500 62.388 -1.888 RESID 67 (Y): CB 38.100 38.100 38.420 -0.320 RESID 67 (Y): H 7.760 7.760 7.975 -0.215 RESID 68 (N): N 113.900 113.900 115.029 -1.129 RESID 68 (N): HA 4.430 4.430 4.656 -0.226 RESID 68 (N): C 176.400 176.400 176.045 0.355 RESID 68 (N): CA 55.600 55.600 54.801 0.799 RESID 68 (N): CB 41.400 41.400 38.360 3.040 RESID 68 (N): H 7.480 7.480 8.136 -0.656 RESID 69 (M): N 114.900 114.900 115.920 -1.020 RESID 69 (M): HA 4.760 4.760 4.536 0.224 RESID 69 (M): C 177.000 177.000 176.373 0.627 RESID 69 (M): CA 53.500 53.500 54.379 -0.879 RESID 69 (M): CB 31.100 31.100 32.475 -1.375 RESID 69 (M): H 8.310 8.310 7.432 0.878 RESID 70 (N): N 117.700 117.700 117.523 0.177 RESID 70 (N): HA 4.370 4.370 4.538 -0.168 RESID 70 (N): C 176.400 176.400 175.748 0.652 RESID 70 (N): CA 56.100 56.100 55.934 0.166 RESID 70 (N): CB 38.700 38.700 39.160 -0.460 RESID 70 (N): H 7.660 7.660 7.758 -0.098 RESID 71 (N): N 121.500 121.500 115.721 5.779 RESID 71 (N): HA 4.510 4.510 4.627 -0.117 RESID 71 (N): C 173.300 173.300 175.281 -1.981 RESID 71 (N): CA 55.800 55.800 53.746 2.054 RESID 71 (N): CB 38.200 38.200 38.805 -0.605 RESID 71 (N): H 8.600 8.600 8.305 0.295 RESID 72 (F): N 122.300 122.300 122.234 0.066 RESID 72 (F): HA 4.190 4.190 4.505 -0.315 RESID 72 (F): C 174.100 174.100 174.162 -0.062 RESID 72 (F): CA 58.700 58.700 57.659 1.041 RESID 72 (F): CB 41.300 41.300 40.206 1.094 RESID 72 (F): H 7.870 7.870 7.758 0.112 RESID 73 (E): N 126.100 126.100 127.306 -1.206 RESID 73 (E): HA 4.230 4.230 4.391 -0.161 RESID 73 (E): C 173.000 173.000 174.355 -1.355 RESID 73 (E): CA 55.600 55.600 53.987 1.613 RESID 73 (E): CB 30.300 30.300 31.745 -1.445 RESID 73 (E): H 7.690 7.690 8.130 -0.440 RESID 74 (L): N 128.900 128.900 123.198 5.702 RESID 74 (L): HA 4.520 4.520 4.344 0.176 RESID 74 (L): C 175.500 175.500 175.476 0.024 RESID 74 (L): CA 53.300 53.300 54.439 -1.139 RESID 74 (L): CB 44.600 44.600 42.993 1.607 RESID 74 (L): H 8.620 8.620 7.936 0.684 RESID 75 (N): N 126.800 126.800 121.488 5.312 RESID 75 (N): HA 4.210 4.210 4.420 -0.210 RESID 75 (N): C 175.600 175.600 175.581 0.019 RESID 75 (N): CA 53.900 53.900 53.633 0.267 RESID 75 (N): CB 36.900 36.900 37.374 -0.474 RESID 75 (N): H 9.520 9.520 8.938 0.582 RESID 76 (G): N 102.300 102.300 105.171 -2.871 RESID 76 (G): C 173.600 173.600 173.196 0.404 RESID 76 (G): CA 45.300 45.300 45.203 0.097 RESID 76 (G): H 8.500 8.500 8.344 0.156 RESID 77 (K): N 120.800 120.800 119.003 1.797 RESID 77 (K): HA 4.570 4.570 4.462 0.108 RESID 77 (K): C 175.100 175.100 174.683 0.417 RESID 77 (K): CA 54.200 54.200 54.538 -0.337 RESID 77 (K): CB 34.500 34.500 34.273 0.227 RESID 77 (K): H 7.580 7.580 7.440 0.140 RESID 78 (R): N 123.300 123.300 123.971 -0.671 RESID 78 (R): HA 4.480 4.480 4.594 -0.114 RESID 78 (R): C 176.600 176.600 175.662 0.938 RESID 78 (R): CA 55.300 55.300 54.405 0.895 RESID 78 (R): CB 30.300 30.300 30.604 -0.304 RESID 78 (R): H 8.580 8.580 8.495 0.085 RESID 79 (I): N 120.100 120.100 123.768 -3.668 RESID 79 (I): HA 4.700 4.700 4.305 0.395 RESID 79 (I): C 175.200 175.200 174.953 0.247 RESID 79 (I): CA 60.000 60.000 60.601 -0.601 RESID 79 (I): CB 39.400 39.400 38.592 0.808 RESID 79 (I): H 8.450 8.450 8.382 0.068 RESID 80 (H): N 119.900 119.900 125.992 -6.092 RESID 80 (H): HA 5.190 5.190 4.698 0.492 RESID 80 (H): C 173.600 173.600 174.231 -0.631 RESID 80 (H): CA 53.800 53.800 55.795 -1.995 RESID 80 (H): CB 31.300 31.300 30.864 0.436 RESID 80 (H): H 8.580 8.580 8.527 0.053 RESID 81 (V): N 123.800 123.800 126.752 -2.952 RESID 81 (V): HA 5.280 5.280 4.301 0.979 RESID 81 (V): C 173.600 173.600 174.244 -0.644 RESID 81 (V): CA 60.200 60.200 61.090 -0.890 RESID 81 (V): CB 35.000 35.000 33.114 1.886 RESID 81 (V): H 8.650 8.650 8.095 0.555 RESID 82 (N): N 121.100 121.100 124.314 -3.214 RESID 82 (N): HA 4.750 4.750 5.097 -0.347 RESID 82 (N): C 174.000 174.000 172.940 1.060 RESID 82 (N): CA 51.900 51.900 51.850 0.050 RESID 82 (N): CB 42.900 42.900 42.130 0.770 RESID 82 (N): H 8.890 8.890 8.097 0.793 RESID 83 (Y): N 120.400 120.400 121.072 -0.672 RESID 83 (Y): HA 4.800 4.800 4.803 -0.003 RESID 83 (Y): C 177.100 177.100 174.969 2.131 RESID 83 (Y): CA 59.400 59.400 58.014 1.386 RESID 83 (Y): CB 38.700 38.700 40.270 -1.570 RESID 83 (Y): H 8.480 8.480 8.736 -0.256 RESID 84 (S): N 118.000 118.000 117.352 0.648 RESID 84 (S): HA 4.520 4.520 4.686 -0.166 RESID 84 (S): C 174.100 174.100 173.386 0.714 RESID 84 (S): CA 57.700 57.700 56.416 1.284 RESID 84 (S): CB 64.300 64.300 65.317 -1.017 RESID 84 (S): H 9.040 9.040 7.372 1.668 RESID 85 (K): N 125.300 125.300 126.406 -1.106 RESID 85 (K): HA 4.440 4.440 3.983 0.457 RESID 85 (K): C 175.600 175.600 176.009 -0.409 RESID 85 (K): CA 56.300 56.300 57.037 -0.737 RESID 85 (K): CB 33.700 33.700 31.919 1.781 RESID 85 (K): H 8.410 8.410 8.541 -0.131 N HA C CA CB H RESID 0 (H): -0.146 0.138 0.631 -0.786 -0.478 -0.303 RESID 1 (M): 5.534 0.032 1.353 0.459 -0.509 0.305 RESID 2 (S): -0.642 -0.228 -0.298 0.534 0.570 -0.167 RESID 3 (D): -4.359 0.169 0.905 -2.286 -0.456 -0.267 RESID 4 (N): 7.561 -0.079 1.176 1.605 -0.893 0.579 RESID 5 (N): 1.726 0.100 -0.856 -0.444 0.891 -0.037 RESID 6 (A): 2.678 -0.658 1.233 -0.079 2.071 0.497 RESID 7 (T): -5.722 -0.137 -3.077 -0.784 -0.007 -1.384 RESID 8 (D): -9.697 0.204 0.299 -2.610 -0.620 -0.816 RESID 9 (I): -1.284 0.401 0.937 0.071 0.003 0.325 RESID 10 (L): -1.632 0.072 1.125 -1.229 -2.168 1.158 RESID 11 (F): -2.743 -0.088 -0.710 -0.675 -0.232 0.951 RESID 12 (V): 3.233 0.205 -0.445 0.127 -2.427 0.872 RESID 13 (G): 0.808 ----- 0.015 -0.092 ----- 0.702 RESID 14 (G): 0.550 ----- 1.446 1.190 ----- -0.144 RESID 15 (I): -10.497 -0.260 0.338 1.358 -1.558 -0.585 RESID 16 (D): 0.173 0.079 0.448 -0.534 -0.302 -0.333 RESID 17 (E): -0.301 -0.172 0.264 1.369 0.756 0.110 RESID 18 (T): -4.146 -0.155 0.801 0.981 0.367 0.856 RESID 19 (I): 5.245 -0.500 -0.088 1.087 -3.212 -0.108 RESID 20 (D): 3.936 -0.166 -1.192 -1.836 -1.149 0.016 RESID 21 (E): -4.040 -0.294 -0.418 0.501 -0.659 0.234 RESID 22 (K): 1.807 -0.177 -0.435 0.563 0.011 -0.453 RESID 23 (S): -0.955 0.034 1.269 0.682 0.051 0.152 RESID 24 (L): -2.698 -0.002 0.004 0.449 0.587 0.272 RESID 25 (Y): 1.993 -0.416 1.381 2.601 -0.094 1.415 RESID 26 (D): 0.833 -0.106 -0.891 -0.092 -0.877 0.651 RESID 27 (I): -4.619 0.093 -0.211 -1.685 0.668 -0.217 RESID 28 (F): -0.216 -0.151 2.395 3.545 -1.194 0.616 RESID 29 (S): 5.908 -0.138 0.087 1.777 -0.965 1.091 RESID 30 (S): -1.073 -0.309 -1.017 -0.385 -0.630 -0.720 RESID 31 (F): -6.099 -0.295 -2.105 -0.336 -0.717 -1.054 RESID 32 (G): -2.462 ----- -1.270 -0.308 ----- -0.355 RESID 33 (D): -10.673 -0.057 2.146 -0.191 -1.441 -0.380 RESID 34 (I): 8.037 -0.295 0.388 2.066 0.948 0.361 RESID 35 (R): 3.981 -0.051 -0.843 -0.400 0.339 0.910 RESID 36 (N): -0.136 -0.089 -0.862 0.434 1.720 -0.432 RESID 37 (I): 0.800 0.307 -1.223 -0.513 0.648 -0.415 RESID 38 (E): -1.700 -0.041 0.555 -1.071 1.776 0.305 RESID 39 (V): -0.720 ----- ----- -0.309 -0.307 0.523 RESID 40 (P): ----- -0.102 1.114 0.341 0.302 ----- RESID 41 (L): -2.477 -0.122 2.176 -0.568 -1.380 0.387 RESID 42 (N): -0.978 -0.393 0.446 0.682 -0.818 0.445 RESID 43 (M): 1.684 -0.190 0.873 0.031 -0.335 0.175 RESID 44 (T): 1.435 -0.135 0.248 0.514 -0.296 0.621 RESID 45 (T): -4.201 -0.218 2.044 0.756 0.021 -0.148 RESID 46 (K): -6.614 -0.197 0.883 0.239 -2.295 0.267 RESID 47 (K): -4.423 0.100 -0.407 -0.077 0.649 -0.442 RESID 48 (N): -3.269 -0.177 -1.554 0.980 -1.263 -0.051 RESID 49 (R): 0.552 0.375 1.042 -1.022 4.507 0.162 RESID 50 (G): 2.387 ----- 0.287 0.578 ----- 0.030 RESID 51 (F): -1.924 0.793 -0.288 -0.947 2.112 -0.281 RESID 52 (A): -4.427 0.070 -0.709 -0.185 2.720 1.083 RESID 53 (F): -4.999 0.892 0.683 -0.529 1.247 0.813 RESID 54 (V): 0.465 -0.235 -1.193 0.183 0.009 0.620 RESID 55 (E): -0.030 0.504 0.305 -1.286 -0.403 0.569 RESID 56 (Y): 2.317 0.037 -0.931 0.318 0.161 1.383 RESID 57 (V): -1.521 -0.379 0.524 1.371 -0.229 -0.148 RESID 58 (E): 1.455 0.119 0.066 -1.634 -1.095 1.402 RESID 59 (V): 3.896 -0.448 0.633 0.647 -0.819 0.199 RESID 60 (D): -1.393 -0.083 0.759 -0.263 -0.223 0.226 RESID 61 (D): 0.640 0.011 -1.336 -0.463 -0.583 -1.737 RESID 62 (A): 0.548 0.118 -7.507 0.311 -0.051 -0.588 RESID 63 (K): -0.196 0.330 0.147 0.246 0.741 0.685 RESID 64 (H): -1.218 -0.119 ----- -0.718 -1.168 -0.104 RESID 65 (A): 1.565 -1.723 -0.261 0.085 0.969 0.714 RESID 66 (L): 2.363 -0.625 -0.284 1.972 -0.478 0.949 RESID 67 (Y): -3.694 -0.062 0.419 -1.888 -0.320 -0.215 RESID 68 (N): -1.129 -0.226 0.355 0.799 3.040 -0.656 RESID 69 (M): -1.020 0.224 0.627 -0.879 -1.375 0.878 RESID 70 (N): 0.177 -0.168 0.652 0.166 -0.460 -0.098 RESID 71 (N): 5.779 -0.117 -1.981 2.054 -0.605 0.295 RESID 72 (F): 0.066 -0.315 -0.062 1.041 1.094 0.112 RESID 73 (E): -1.206 -0.161 -1.355 1.613 -1.445 -0.440 RESID 74 (L): 5.702 0.176 0.024 -1.139 1.607 0.684 RESID 75 (N): 5.312 -0.210 0.019 0.267 -0.474 0.582 RESID 76 (G): -2.871 ----- 0.404 0.097 ----- 0.156 RESID 77 (K): 1.797 0.108 0.417 -0.337 0.227 0.140 RESID 78 (R): -0.671 -0.114 0.938 0.895 -0.304 0.085 RESID 79 (I): -3.668 0.395 0.247 -0.601 0.808 0.068 RESID 80 (H): -6.092 0.492 -0.631 -1.995 0.436 0.053 RESID 81 (V): -2.952 0.979 -0.644 -0.890 1.886 0.555 RESID 82 (N): -3.214 -0.347 1.060 0.050 0.770 0.793 RESID 83 (Y): -0.672 -0.003 2.131 1.386 -1.570 -0.256 RESID 84 (S): 0.648 -0.166 0.714 1.284 -1.017 1.668 RESID 85 (K): -1.106 0.457 -0.409 -0.737 1.781 -0.131 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 86 Average Difference: 0.551 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 91 Average Difference: 0.040 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 85 Average Difference: -0.027 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 87 Average Difference: -0.090 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 82 Average Difference: 0.051 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 86 Average Difference: -0.195 +/- 0.618 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 115.848 -0.248 RESID -1 (S): HA 4.410 4.410 4.709 -0.299 RESID -1 (S): C 172.000 172.000 173.747 -1.747 RESID -1 (S): CA 58.200 58.200 58.919 -0.719 RESID -1 (S): CB 63.900 63.900 64.566 -0.666 RESID -1 (S): H 8.670 8.670 8.638 0.032 RESID 0 (H): N 121.200 121.200 119.741 1.459 RESID 0 (H): HA 4.590 4.590 4.696 -0.106 RESID 0 (H): C 174.800 174.800 173.535 1.265 RESID 0 (H): CA 56.100 56.100 56.621 -0.521 RESID 0 (H): CB 29.900 29.900 32.189 -2.289 RESID 0 (H): H 8.730 8.730 7.727 1.003 RESID 1 (M): N 121.800 121.800 118.352 3.448 RESID 1 (M): HA 4.370 4.370 4.465 -0.095 RESID 1 (M): C 176.300 176.300 175.165 1.135 RESID 1 (M): CA 55.700 55.700 55.547 0.153 RESID 1 (M): CB 32.800 32.800 34.391 -1.591 RESID 1 (M): H 8.450 8.450 7.844 0.606 RESID 2 (S): N 116.700 116.700 114.835 1.865 RESID 2 (S): HA 4.370 4.370 4.167 0.203 RESID 2 (S): C 174.200 174.200 172.986 1.214 RESID 2 (S): CA 58.400 58.400 59.098 -0.698 RESID 2 (S): CB 63.800 63.800 63.186 0.614 RESID 2 (S): H 8.410 8.410 7.509 0.901 RESID 3 (D): N 122.100 122.100 122.733 -0.633 RESID 3 (D): HA 4.550 4.550 4.865 -0.315 RESID 3 (D): C 176.100 176.100 174.829 1.271 RESID 3 (D): CA 54.500 54.500 53.425 1.075 RESID 3 (D): CB 41.200 41.200 41.278 -0.078 RESID 3 (D): H 8.340 8.340 8.419 -0.079 RESID 4 (N): N 119.100 119.100 121.031 -1.931 RESID 4 (N): HA 4.580 4.580 4.738 -0.158 RESID 4 (N): C 174.900 174.900 174.112 0.788 RESID 4 (N): CA 53.700 53.700 52.459 1.241 RESID 4 (N): CB 38.900 38.900 39.700 -0.800 RESID 4 (N): H 8.420 8.420 8.374 0.046 RESID 5 (N): N 118.400 118.400 117.833 0.567 RESID 5 (N): HA 4.540 4.540 4.680 -0.140 RESID 5 (N): C 173.900 173.900 174.594 -0.694 RESID 5 (N): CA 53.200 53.200 52.925 0.276 RESID 5 (N): CB 38.700 38.700 38.761 -0.061 RESID 5 (N): H 8.340 8.340 8.431 -0.091 RESID 6 (A): N 122.100 122.100 123.880 -1.780 RESID 6 (A): HA 2.740 2.740 4.298 -1.558 RESID 6 (A): C 177.000 177.000 177.142 -0.142 RESID 6 (A): CA 52.300 52.300 52.917 -0.617 RESID 6 (A): CB 20.000 20.000 18.756 1.244 RESID 6 (A): H 7.590 7.590 7.697 -0.107 RESID 7 (T): N 112.700 112.700 118.824 -6.124 RESID 7 (T): HA 4.390 4.390 4.358 0.032 RESID 7 (T): C 171.700 171.700 175.045 -3.345 RESID 7 (T): CA 59.800 59.800 61.219 -1.419 RESID 7 (T): CB 70.600 70.600 69.847 0.754 RESID 7 (T): H 6.840 6.840 7.974 -1.134 RESID 8 (D): N 114.600 114.600 122.691 -8.091 RESID 8 (D): HA 4.490 4.490 4.231 0.259 RESID 8 (D): C 174.300 174.300 174.449 -0.149 RESID 8 (D): CA 53.500 53.500 55.657 -2.157 RESID 8 (D): CB 39.800 39.800 39.650 0.150 RESID 8 (D): H 8.170 8.170 8.810 -0.640 RESID 9 (I): N 117.800 117.800 118.914 -1.114 RESID 9 (I): HA 4.810 4.810 5.101 -0.291 RESID 9 (I): C 174.700 174.700 174.447 0.253 RESID 9 (I): CA 60.600 60.600 60.079 0.521 RESID 9 (I): CB 40.300 40.300 40.143 0.157 RESID 9 (I): H 7.890 7.890 7.412 0.478 RESID 10 (L): N 125.300 125.300 126.728 -1.428 RESID 10 (L): HA 4.960 4.960 4.874 0.086 RESID 10 (L): C 176.100 176.100 174.953 1.147 RESID 10 (L): CA 52.900 52.900 53.823 -0.923 RESID 10 (L): CB 43.100 43.100 45.340 -2.240 RESID 10 (L): H 9.370 9.370 8.089 1.281 RESID 11 (F): N 124.300 124.300 126.621 -2.321 RESID 11 (F): HA 4.670 4.670 4.794 -0.124 RESID 11 (F): C 173.400 173.400 174.270 -0.870 RESID 11 (F): CA 57.000 57.000 57.624 -0.624 RESID 11 (F): CB 40.700 40.700 41.268 -0.568 RESID 11 (F): H 9.310 9.310 8.337 0.973 RESID 12 (V): N 128.300 128.300 124.679 3.621 RESID 12 (V): HA 4.420 4.420 4.304 0.116 RESID 12 (V): C 173.900 173.900 174.360 -0.460 RESID 12 (V): CA 60.200 60.200 60.077 0.123 RESID 12 (V): CB 33.100 33.100 35.698 -2.598 RESID 12 (V): H 8.380 8.380 7.575 0.805 RESID 13 (G): N 111.800 111.800 111.055 0.745 RESID 13 (G): C 173.800 173.800 173.689 0.111 RESID 13 (G): CA 43.400 43.400 43.711 -0.311 RESID 13 (G): H 9.150 9.150 8.526 0.624 RESID 14 (G): N 107.600 107.600 107.048 0.552 RESID 14 (G): C 175.400 175.400 173.987 1.413 RESID 14 (G): CA 45.800 45.800 44.427 1.373 RESID 14 (G): H 8.260 8.260 8.339 -0.079 RESID 15 (I): N 111.100 111.100 121.106 -10.006 RESID 15 (I): HA 4.040 4.040 4.378 -0.338 RESID 15 (I): C 175.500 175.500 175.362 0.138 RESID 15 (I): CA 60.500 60.500 58.805 1.695 RESID 15 (I): CB 38.500 38.500 40.095 -1.595 RESID 15 (I): H 6.930 6.930 7.496 -0.566 RESID 16 (D): N 122.800 122.800 120.114 2.686 RESID 16 (D): HA 4.580 4.580 4.473 0.107 RESID 16 (D): C 177.200 177.200 176.936 0.264 RESID 16 (D): CA 53.700 53.700 54.477 -0.777 RESID 16 (D): CB 42.500 42.500 41.529 0.972 RESID 16 (D): H 8.320 8.320 8.619 -0.299 RESID 17 (E): N 119.600 119.600 117.094 2.506 RESID 17 (E): HA 4.140 4.140 4.323 -0.183 RESID 17 (E): C 176.800 176.800 176.396 0.404 RESID 17 (E): CA 58.600 58.600 57.036 1.564 RESID 17 (E): CB 29.800 29.800 29.175 0.625 RESID 17 (E): H 8.830 8.830 8.639 0.191 RESID 18 (T): N 111.300 111.300 114.472 -3.172 RESID 18 (T): HA 4.250 4.250 4.453 -0.203 RESID 18 (T): C 175.200 175.200 174.112 1.088 RESID 18 (T): CA 62.600 62.600 61.197 1.403 RESID 18 (T): CB 69.600 69.600 68.870 0.730 RESID 18 (T): H 8.740 8.740 7.777 0.963 RESID 19 (I): N 123.300 123.300 116.977 6.323 RESID 19 (I): HA 3.880 3.880 4.367 -0.487 RESID 19 (I): C 174.300 174.300 173.981 0.319 RESID 19 (I): CA 59.900 59.900 58.124 1.776 RESID 19 (I): CB 35.600 35.600 39.188 -3.588 RESID 19 (I): H 7.220 7.220 7.339 -0.119 RESID 20 (D): N 125.600 125.600 121.376 4.224 RESID 20 (D): HA 4.640 4.640 4.713 -0.073 RESID 20 (D): C 175.300 175.300 177.287 -1.987 RESID 20 (D): CA 51.500 51.500 53.238 -1.738 RESID 20 (D): CB 43.000 43.000 43.872 -0.872 RESID 20 (D): H 7.790 7.790 8.286 -0.496 RESID 21 (E): N 118.400 118.400 120.722 -2.322 RESID 21 (E): HA 3.630 3.630 4.016 -0.386 RESID 21 (E): C 177.900 177.900 177.993 -0.093 RESID 21 (E): CA 60.900 60.900 59.956 0.944 RESID 21 (E): CB 29.200 29.200 29.597 -0.397 RESID 21 (E): H 9.220 9.220 8.849 0.371 RESID 22 (K): N 119.700 119.700 117.258 2.442 RESID 22 (K): HA 4.060 4.060 4.161 -0.101 RESID 22 (K): C 178.500 178.500 178.646 -0.146 RESID 22 (K): CA 59.300 59.300 59.024 0.276 RESID 22 (K): CB 31.800 31.800 31.433 0.366 RESID 22 (K): H 8.040 8.040 8.546 -0.506 RESID 23 (S): N 114.900 114.900 115.856 -0.956 RESID 23 (S): HA 4.300 4.300 4.304 -0.004 RESID 23 (S): C 177.600 177.600 176.126 1.474 RESID 23 (S): CA 61.800 61.800 61.320 0.480 RESID 23 (S): CB 62.900 62.900 62.379 0.521 RESID 23 (S): H 8.240 8.240 8.400 -0.160 RESID 24 (L): N 118.800 118.800 120.432 -1.632 RESID 24 (L): HA 4.180 4.180 4.299 -0.119 RESID 24 (L): C 178.700 178.700 178.519 0.181 RESID 24 (L): CA 57.300 57.300 56.288 1.012 RESID 24 (L): CB 42.100 42.100 41.920 0.180 RESID 24 (L): H 7.750 7.750 7.455 0.295 RESID 25 (Y): N 123.200 123.200 120.862 2.338 RESID 25 (Y): HA 3.630 3.630 4.123 -0.493 RESID 25 (Y): C 178.600 178.600 177.054 1.546 RESID 25 (Y): CA 63.200 63.200 60.597 2.603 RESID 25 (Y): CB 38.200 38.200 38.809 -0.609 RESID 25 (Y): H 8.970 8.970 7.364 1.606 RESID 26 (D): N 119.800 119.800 118.441 1.359 RESID 26 (D): HA 4.270 4.270 4.605 -0.335 RESID 26 (D): C 177.900 177.900 178.259 -0.359 RESID 26 (D): CA 57.700 57.700 57.780 -0.080 RESID 26 (D): CB 40.000 40.000 41.090 -1.090 RESID 26 (D): H 8.510 8.510 7.765 0.745 RESID 27 (I): N 114.700 114.700 119.092 -4.392 RESID 27 (I): HA 3.960 3.960 3.879 0.081 RESID 27 (I): C 177.700 177.700 177.860 -0.160 RESID 27 (I): CA 63.300 63.300 64.990 -1.690 RESID 27 (I): CB 39.000 39.000 38.378 0.622 RESID 27 (I): H 7.320 7.320 7.625 -0.305 RESID 28 (F): N 116.900 116.900 116.210 0.690 RESID 28 (F): HA 4.370 4.370 4.540 -0.170 RESID 28 (F): C 179.900 179.900 176.398 3.502 RESID 28 (F): CA 62.300 62.300 59.038 3.263 RESID 28 (F): CB 37.300 37.300 38.710 -1.410 RESID 28 (F): H 8.650 8.650 8.250 0.400 RESID 29 (S): N 120.100 120.100 112.148 7.952 RESID 29 (S): HA 4.410 4.410 4.648 -0.238 RESID 29 (S): C 175.600 175.600 175.474 0.126 RESID 29 (S): CA 61.300 61.300 59.097 2.203 RESID 29 (S): CB 62.200 62.200 63.490 -1.290 RESID 29 (S): H 8.880 8.880 7.514 1.366 RESID 30 (S): N 116.200 116.200 117.304 -1.104 RESID 30 (S): HA 3.940 3.940 4.235 -0.295 RESID 30 (S): C 174.900 174.900 175.229 -0.329 RESID 30 (S): CA 60.400 60.400 60.702 -0.302 RESID 30 (S): CB 62.400 62.400 63.161 -0.761 RESID 30 (S): H 7.270 7.270 8.017 -0.747 RESID 31 (F): N 115.600 115.600 121.553 -5.953 RESID 31 (F): HA 4.280 4.280 4.610 -0.330 RESID 31 (F): C 174.100 174.100 176.279 -2.179 RESID 31 (F): CA 58.900 58.900 59.345 -0.445 RESID 31 (F): CB 39.300 39.300 40.495 -1.195 RESID 31 (F): H 6.980 6.980 7.697 -0.717 RESID 32 (G): N 104.900 104.900 107.051 -2.151 RESID 32 (G): C 171.600 171.600 172.708 -1.108 RESID 32 (G): CA 44.300 44.300 44.399 -0.099 RESID 32 (G): H 7.300 7.300 7.648 -0.348 RESID 33 (D): N 116.100 116.100 126.283 -10.183 RESID 33 (D): HA 4.510 4.510 4.441 0.069 RESID 33 (D): C 176.800 176.800 174.481 2.319 RESID 33 (D): CA 55.400 55.400 55.786 -0.386 RESID 33 (D): CB 40.600 40.600 42.176 -1.576 RESID 33 (D): H 8.120 8.120 8.453 -0.333 RESID 34 (I): N 126.400 126.400 119.324 7.076 RESID 34 (I): HA 3.850 3.850 4.096 -0.246 RESID 34 (I): C 176.200 176.200 176.270 -0.070 RESID 34 (I): CA 60.200 60.200 58.300 1.899 RESID 34 (I): CB 39.900 39.900 38.873 1.028 RESID 34 (I): H 8.670 8.670 8.005 0.665 RESID 35 (R): N 128.900 128.900 127.374 1.526 RESID 35 (R): HA 4.160 4.160 4.212 -0.052 RESID 35 (R): C 175.600 175.600 175.847 -0.247 RESID 35 (R): CA 57.500 57.500 57.712 -0.212 RESID 35 (R): CB 31.700 31.700 31.218 0.482 RESID 35 (R): H 9.320 9.320 8.494 0.826 RESID 36 (N): N 114.300 114.300 114.103 0.197 RESID 36 (N): HA 4.710 4.710 4.783 -0.073 RESID 36 (N): C 172.000 172.000 172.799 -0.799 RESID 36 (N): CA 53.500 53.500 53.124 0.376 RESID 36 (N): CB 42.600 42.600 40.516 2.084 RESID 36 (N): H 7.620 7.620 7.980 -0.360 RESID 37 (I): N 122.700 122.700 120.799 1.901 RESID 37 (I): HA 4.770 4.770 4.327 0.443 RESID 37 (I): C 173.300 173.300 174.238 -0.938 RESID 37 (I): CA 60.600 60.600 61.769 -1.169 RESID 37 (I): CB 41.200 41.200 41.530 -0.330 RESID 37 (I): H 8.030 8.030 8.470 -0.440 RESID 38 (E): N 126.700 126.700 129.167 -2.467 RESID 38 (E): HA 4.660 4.660 4.720 -0.060 RESID 38 (E): C 174.800 174.800 174.187 0.613 RESID 38 (E): CA 54.400 54.400 55.753 -1.353 RESID 38 (E): CB 33.400 33.400 31.706 1.694 RESID 38 (E): H 8.870 8.870 8.617 0.253 RESID 39 (V): N 126.400 126.400 126.438 -0.038 RESID 39 (V): CA 58.700 58.700 57.969 0.731 RESID 39 (V): CB 32.600 32.600 34.193 -1.593 RESID 39 (V): H 8.970 8.970 8.354 0.616 RESID 40 (P): HA 4.230 4.230 4.616 -0.386 RESID 40 (P): C 176.300 176.300 175.177 1.123 RESID 40 (P): CA 63.300 63.300 62.709 0.591 RESID 40 (P): CB 32.500 32.500 32.502 -0.002 RESID 41 (L): N 120.700 120.700 122.804 -2.104 RESID 41 (L): HA 4.520 4.520 4.601 -0.081 RESID 41 (L): C 177.900 177.900 175.958 1.942 RESID 41 (L): CA 53.100 53.100 54.075 -0.975 RESID 41 (L): CB 44.300 44.300 45.236 -0.936 RESID 41 (L): H 8.520 8.520 8.271 0.249 RESID 42 (N): N 121.400 121.400 122.096 -0.696 RESID 42 (N): HA 4.560 4.560 4.969 -0.409 RESID 42 (N): C 176.700 176.700 176.233 0.467 RESID 42 (N): CA 52.900 52.900 52.329 0.571 RESID 42 (N): CB 39.000 39.000 40.107 -1.107 RESID 42 (N): H 8.740 8.740 8.536 0.204 RESID 43 (M): N 125.500 125.500 124.312 1.188 RESID 43 (M): HA 4.210 4.210 4.384 -0.174 RESID 43 (M): C 177.200 177.200 176.108 1.092 RESID 43 (M): CA 57.100 57.100 57.200 -0.100 RESID 43 (M): CB 31.600 31.600 31.900 -0.300 RESID 43 (M): H 9.080 9.080 9.001 0.079 RESID 44 (T): N 114.400 114.400 113.117 1.283 RESID 44 (T): HA 4.160 4.160 4.329 -0.169 RESID 44 (T): C 175.900 175.900 175.505 0.395 RESID 44 (T): CA 65.200 65.200 64.542 0.658 RESID 44 (T): CB 68.700 68.700 69.117 -0.417 RESID 44 (T): H 8.590 8.590 7.935 0.655 RESID 45 (T): N 110.300 110.300 114.360 -4.060 RESID 45 (T): HA 4.160 4.160 4.426 -0.266 RESID 45 (T): C 175.500 175.500 173.817 1.683 RESID 45 (T): CA 62.000 62.000 61.377 0.623 RESID 45 (T): CB 70.000 70.000 69.680 0.320 RESID 45 (T): H 7.610 7.610 7.841 -0.231 RESID 46 (K): N 115.700 115.700 121.184 -5.484 RESID 46 (K): HA 3.720 3.720 3.862 -0.142 RESID 46 (K): C 174.600 174.600 174.691 -0.091 RESID 46 (K): CA 57.600 57.600 57.485 0.115 RESID 46 (K): CB 28.900 28.900 30.846 -1.946 RESID 46 (K): H 8.460 8.460 8.000 0.460 RESID 47 (K): N 117.100 117.100 116.800 0.300 RESID 47 (K): HA 4.680 4.680 4.222 0.458 RESID 47 (K): C 176.300 176.300 177.113 -0.813 RESID 47 (K): CA 54.000 54.000 56.223 -2.223 RESID 47 (K): CB 35.100 35.100 32.592 2.508 RESID 47 (K): H 7.610 7.610 8.029 -0.419 RESID 48 (N): N 117.700 117.700 119.985 -2.285 RESID 48 (N): HA 4.700 4.700 4.684 0.016 RESID 48 (N): C 174.000 174.000 175.389 -1.389 RESID 48 (N): CA 53.600 53.600 52.268 1.332 RESID 48 (N): CB 37.700 37.700 39.157 -1.457 RESID 48 (N): H 8.740 8.740 8.817 -0.077 RESID 49 (R): N 116.800 116.800 116.800 0.000 RESID 49 (R): HA 4.350 4.350 4.062 0.288 RESID 49 (R): C 177.500 177.500 176.394 1.106 RESID 49 (R): CA 55.600 55.600 56.541 -0.941 RESID 49 (R): CB 31.600 31.600 27.201 4.399 RESID 49 (R): H 8.530 8.530 8.112 0.418 RESID 50 (G): N 108.300 108.300 105.404 2.896 RESID 50 (G): C 173.500 173.500 173.298 0.202 RESID 50 (G): CA 45.800 45.800 45.558 0.242 RESID 50 (G): H 8.900 8.900 8.838 0.062 RESID 51 (F): N 113.900 113.900 116.900 -3.000 RESID 51 (F): HA 5.470 5.470 4.762 0.708 RESID 51 (F): C 172.000 172.000 172.237 -0.237 RESID 51 (F): CA 55.000 55.000 55.639 -0.639 RESID 51 (F): CB 42.700 42.700 40.978 1.722 RESID 51 (F): H 6.910 6.910 7.234 -0.324 RESID 52 (A): N 120.500 120.500 125.753 -5.253 RESID 52 (A): HA 4.630 4.630 4.411 0.219 RESID 52 (A): C 173.900 173.900 174.366 -0.466 RESID 52 (A): CA 50.200 50.200 50.414 -0.214 RESID 52 (A): CB 25.100 25.100 22.461 2.639 RESID 52 (A): H 8.810 8.810 7.877 0.933 RESID 53 (F): N 115.000 115.000 119.048 -4.048 RESID 53 (F): HA 5.660 5.660 4.842 0.818 RESID 53 (F): C 175.600 175.600 175.326 0.274 RESID 53 (F): CA 56.200 56.200 57.259 -1.059 RESID 53 (F): CB 42.400 42.400 41.909 0.491 RESID 53 (F): H 8.730 8.730 7.987 0.743 RESID 54 (V): N 122.300 122.300 121.844 0.456 RESID 54 (V): HA 4.100 4.100 4.260 -0.160 RESID 54 (V): C 173.000 173.000 174.086 -1.086 RESID 54 (V): CA 61.700 61.700 61.617 0.083 RESID 54 (V): CB 34.400 34.400 34.817 -0.417 RESID 54 (V): H 9.060 9.060 8.585 0.475 RESID 55 (E): N 127.300 127.300 127.381 -0.081 RESID 55 (E): HA 5.160 5.160 4.869 0.291 RESID 55 (E): C 175.900 175.900 175.484 0.416 RESID 55 (E): CA 54.000 54.000 54.365 -0.365 RESID 55 (E): CB 31.700 31.700 31.440 0.260 RESID 55 (E): H 8.860 8.860 8.170 0.690 RESID 56 (Y): N 127.500 127.500 123.904 3.596 RESID 56 (Y): HA 4.520 4.520 4.459 0.061 RESID 56 (Y): C 175.000 175.000 176.506 -1.506 RESID 56 (Y): CA 59.700 59.700 59.200 0.500 RESID 56 (Y): CB 40.200 40.200 40.055 0.145 RESID 56 (Y): H 9.470 9.470 8.879 0.591 RESID 57 (V): N 119.200 119.200 119.310 -0.110 RESID 57 (V): HA 3.570 3.570 4.001 -0.431 RESID 57 (V): C 177.000 177.000 175.431 1.569 RESID 57 (V): CA 66.300 66.300 64.581 1.719 RESID 57 (V): CB 32.000 32.000 32.317 -0.317 RESID 57 (V): H 7.800 7.800 8.016 -0.216 RESID 58 (E): N 118.500 118.500 118.381 0.119 RESID 58 (E): HA 4.780 4.780 4.573 0.207 RESID 58 (E): C 177.500 177.500 176.330 1.170 RESID 58 (E): CA 53.800 53.800 55.205 -1.405 RESID 58 (E): CB 30.500 30.500 30.573 -0.073 RESID 58 (E): H 9.530 9.530 8.086 1.444 RESID 59 (V): N 125.200 125.200 124.282 0.918 RESID 59 (V): HA 3.530 3.530 3.833 -0.303 RESID 59 (V): C 177.600 177.600 176.737 0.863 RESID 59 (V): CA 66.100 66.100 65.005 1.095 RESID 59 (V): CB 31.700 31.700 32.319 -0.619 RESID 59 (V): H 8.650 8.650 8.727 -0.077 RESID 60 (D): N 118.500 118.500 119.459 -0.959 RESID 60 (D): HA 4.220 4.220 4.442 -0.222 RESID 60 (D): C 178.300 178.300 177.659 0.641 RESID 60 (D): CA 57.600 57.600 57.707 -0.107 RESID 60 (D): CB 40.500 40.500 40.516 -0.016 RESID 60 (D): H 8.970 8.970 8.514 0.456 RESID 61 (D): N 119.900 119.900 120.048 -0.148 RESID 61 (D): HA 4.360 4.360 4.296 0.064 RESID 61 (D): C 176.800 176.800 178.239 -1.439 RESID 61 (D): CA 56.900 56.900 57.294 -0.394 RESID 61 (D): CB 39.800 39.800 40.421 -0.621 RESID 61 (D): H 6.920 6.920 8.550 -1.630 RESID 62 (A): N 122.700 122.700 122.610 0.090 RESID 62 (A): HA 3.380 3.380 3.129 0.251 RESID 62 (A): C 171.600 171.600 179.191 -7.591 RESID 62 (A): CA 55.100 55.100 55.056 0.044 RESID 62 (A): CB 18.200 18.200 18.373 -0.173 RESID 62 (A): H 6.910 6.910 7.719 -0.809 RESID 63 (K): N 116.200 116.200 118.185 -1.985 RESID 63 (K): HA 4.190 4.190 3.871 0.319 RESID 63 (K): C 179.200 179.200 178.991 0.209 RESID 63 (K): CA 59.300 59.300 59.361 -0.061 RESID 63 (K): CB 32.600 32.600 31.988 0.612 RESID 63 (K): H 8.020 8.020 7.466 0.554 RESID 64 (H): N 117.400 117.400 117.293 0.107 RESID 64 (H): HA 4.310 4.310 4.298 0.012 RESID 64 (H): CA 58.000 58.000 58.424 -0.424 RESID 64 (H): CB 29.100 29.100 29.740 -0.640 RESID 64 (H): H 7.460 7.460 7.426 0.034 RESID 65 (A): N 123.700 123.700 122.001 1.699 RESID 65 (A): HA 2.170 2.170 3.886 -1.716 RESID 65 (A): C 178.700 178.700 178.716 -0.016 RESID 65 (A): CA 54.800 54.800 54.859 -0.059 RESID 65 (A): CB 19.400 19.400 18.710 0.690 RESID 65 (A): H 8.190 8.190 7.631 0.559 RESID 66 (L): N 119.800 119.800 117.809 1.991 RESID 66 (L): HA 3.430 3.430 4.123 -0.693 RESID 66 (L): C 178.700 178.700 178.950 -0.250 RESID 66 (L): CA 59.700 59.700 57.526 2.174 RESID 66 (L): CB 41.100 41.100 41.792 -0.692 RESID 66 (L): H 8.340 8.340 7.422 0.918 RESID 67 (Y): N 116.200 116.200 120.592 -4.392 RESID 67 (Y): HA 4.010 4.010 4.180 -0.170 RESID 67 (Y): C 177.700 177.700 177.850 -0.150 RESID 67 (Y): CA 60.500 60.500 62.112 -1.612 RESID 67 (Y): CB 38.100 38.100 38.438 -0.338 RESID 67 (Y): H 7.760 7.760 7.773 -0.013 RESID 68 (N): N 113.900 113.900 115.962 -2.062 RESID 68 (N): HA 4.430 4.430 4.624 -0.194 RESID 68 (N): C 176.400 176.400 176.016 0.384 RESID 68 (N): CA 55.600 55.600 54.908 0.692 RESID 68 (N): CB 41.400 41.400 38.590 2.810 RESID 68 (N): H 7.480 7.480 7.884 -0.404 RESID 69 (M): N 114.900 114.900 115.686 -0.786 RESID 69 (M): HA 4.760 4.760 4.575 0.185 RESID 69 (M): C 177.000 177.000 176.132 0.868 RESID 69 (M): CA 53.500 53.500 53.596 -0.096 RESID 69 (M): CB 31.100 31.100 32.281 -1.181 RESID 69 (M): H 8.310 8.310 7.523 0.787 RESID 70 (N): N 117.700 117.700 116.955 0.745 RESID 70 (N): HA 4.370 4.370 4.670 -0.300 RESID 70 (N): C 176.400 176.400 176.045 0.355 RESID 70 (N): CA 56.100 56.100 54.605 1.495 RESID 70 (N): CB 38.700 38.700 38.406 0.294 RESID 70 (N): H 7.660 7.660 7.637 0.023 RESID 71 (N): N 121.500 121.500 116.601 4.899 RESID 71 (N): HA 4.510 4.510 4.699 -0.189 RESID 71 (N): C 173.300 173.300 174.603 -1.303 RESID 71 (N): CA 55.800 55.800 53.191 2.610 RESID 71 (N): CB 38.200 38.200 38.588 -0.388 RESID 71 (N): H 8.600 8.600 8.365 0.235 RESID 72 (F): N 122.300 122.300 121.322 0.978 RESID 72 (F): HA 4.190 4.190 4.541 -0.351 RESID 72 (F): C 174.100 174.100 173.794 0.306 RESID 72 (F): CA 58.700 58.700 57.068 1.632 RESID 72 (F): CB 41.300 41.300 40.415 0.885 RESID 72 (F): H 7.870 7.870 7.614 0.256 RESID 73 (E): N 126.100 126.100 128.555 -2.455 RESID 73 (E): HA 4.230 4.230 4.603 -0.373 RESID 73 (E): C 173.000 173.000 174.525 -1.525 RESID 73 (E): CA 55.600 55.600 54.469 1.131 RESID 73 (E): CB 30.300 30.300 31.748 -1.448 RESID 73 (E): H 7.690 7.690 8.258 -0.568 RESID 74 (L): N 128.900 128.900 127.504 1.396 RESID 74 (L): HA 4.520 4.520 4.239 0.281 RESID 74 (L): C 175.500 175.500 176.042 -0.542 RESID 74 (L): CA 53.300 53.300 54.463 -1.163 RESID 74 (L): CB 44.600 44.600 42.668 1.932 RESID 74 (L): H 8.620 8.620 7.973 0.647 RESID 75 (N): N 126.800 126.800 121.500 5.300 RESID 75 (N): HA 4.210 4.210 4.491 -0.281 RESID 75 (N): C 175.600 175.600 175.696 -0.096 RESID 75 (N): CA 53.900 53.900 53.812 0.088 RESID 75 (N): CB 36.900 36.900 36.889 0.011 RESID 75 (N): H 9.520 9.520 9.088 0.432 RESID 76 (G): N 102.300 102.300 101.484 0.816 RESID 76 (G): C 173.600 173.600 173.553 0.047 RESID 76 (G): CA 45.300 45.300 45.458 -0.158 RESID 76 (G): H 8.500 8.500 8.613 -0.113 RESID 77 (K): N 120.800 120.800 118.078 2.722 RESID 77 (K): HA 4.570 4.570 4.444 0.126 RESID 77 (K): C 175.100 175.100 174.307 0.793 RESID 77 (K): CA 54.200 54.200 54.711 -0.511 RESID 77 (K): CB 34.500 34.500 35.270 -0.770 RESID 77 (K): H 7.580 7.580 7.276 0.304 RESID 78 (R): N 123.300 123.300 124.056 -0.756 RESID 78 (R): HA 4.480 4.480 4.457 0.023 RESID 78 (R): C 176.600 176.600 175.907 0.693 RESID 78 (R): CA 55.300 55.300 55.160 0.140 RESID 78 (R): CB 30.300 30.300 31.305 -1.005 RESID 78 (R): H 8.580 8.580 8.349 0.231 RESID 79 (I): N 120.100 120.100 122.627 -2.527 RESID 79 (I): HA 4.700 4.700 4.401 0.299 RESID 79 (I): C 175.200 175.200 175.015 0.185 RESID 79 (I): CA 60.000 60.000 60.121 -0.121 RESID 79 (I): CB 39.400 39.400 39.410 -0.010 RESID 79 (I): H 8.450 8.450 8.339 0.111 RESID 80 (H): N 119.900 119.900 124.778 -4.878 RESID 80 (H): HA 5.190 5.190 4.675 0.515 RESID 80 (H): C 173.600 173.600 174.693 -1.093 RESID 80 (H): CA 53.800 53.800 55.742 -1.942 RESID 80 (H): CB 31.300 31.300 30.504 0.796 RESID 80 (H): H 8.580 8.580 8.467 0.113 RESID 81 (V): N 123.800 123.800 126.573 -2.773 RESID 81 (V): HA 5.280 5.280 4.581 0.699 RESID 81 (V): C 173.600 173.600 174.456 -0.856 RESID 81 (V): CA 60.200 60.200 61.351 -1.151 RESID 81 (V): CB 35.000 35.000 33.247 1.753 RESID 81 (V): H 8.650 8.650 8.671 -0.021 RESID 82 (N): N 121.100 121.100 124.107 -3.007 RESID 82 (N): HA 4.750 4.750 5.532 -0.782 RESID 82 (N): C 174.000 174.000 173.608 0.392 RESID 82 (N): CA 51.900 51.900 51.862 0.038 RESID 82 (N): CB 42.900 42.900 41.235 1.665 RESID 82 (N): H 8.890 8.890 8.202 0.688 RESID 83 (Y): N 120.400 120.400 119.992 0.408 RESID 83 (Y): HA 4.800 4.800 4.737 0.063 RESID 83 (Y): C 177.100 177.100 175.340 1.760 RESID 83 (Y): CA 59.400 59.400 58.910 0.490 RESID 83 (Y): CB 38.700 38.700 39.315 -0.615 RESID 83 (Y): H 8.480 8.480 8.217 0.263 RESID 84 (S): N 118.000 118.000 117.760 0.240 RESID 84 (S): HA 4.520 4.520 4.379 0.141 RESID 84 (S): C 174.100 174.100 172.894 1.206 RESID 84 (S): CA 57.700 57.700 56.596 1.104 RESID 84 (S): CB 64.300 64.300 65.019 -0.719 RESID 84 (S): H 9.040 9.040 7.982 1.058 RESID 85 (K): N 125.300 125.300 121.069 4.231 RESID 85 (K): HA 4.440 4.440 4.269 0.171 RESID 85 (K): C 175.600 175.600 175.066 0.534 RESID 85 (K): CA 56.300 56.300 55.955 0.345 RESID 85 (K): CB 33.700 33.700 32.855 0.845 RESID 85 (K): H 8.410 8.410 8.304 0.106 N HA C CA CB H RESID 0 (H): 1.459 -0.106 1.265 -0.521 -2.289 1.003 RESID 1 (M): 3.448 -0.095 1.135 0.153 -1.591 0.606 RESID 2 (S): 1.865 0.203 1.214 -0.698 0.614 0.901 RESID 3 (D): -0.633 -0.315 1.271 1.075 -0.078 -0.079 RESID 4 (N): -1.931 -0.158 0.788 1.241 -0.800 0.046 RESID 5 (N): 0.567 -0.140 -0.694 0.276 -0.061 -0.091 RESID 6 (A): -1.780 -1.558 -0.142 -0.617 1.244 -0.107 RESID 7 (T): -6.124 0.032 -3.345 -1.419 0.754 -1.134 RESID 8 (D): -8.091 0.259 -0.149 -2.157 0.150 -0.640 RESID 9 (I): -1.114 -0.291 0.253 0.521 0.157 0.478 RESID 10 (L): -1.428 0.086 1.147 -0.923 -2.240 1.281 RESID 11 (F): -2.321 -0.124 -0.870 -0.624 -0.568 0.973 RESID 12 (V): 3.621 0.116 -0.460 0.123 -2.598 0.805 RESID 13 (G): 0.745 ----- 0.111 -0.311 ----- 0.624 RESID 14 (G): 0.552 ----- 1.413 1.373 ----- -0.079 RESID 15 (I): -10.006 -0.338 0.138 1.695 -1.595 -0.566 RESID 16 (D): 2.686 0.107 0.264 -0.777 0.972 -0.299 RESID 17 (E): 2.506 -0.183 0.404 1.564 0.625 0.191 RESID 18 (T): -3.172 -0.203 1.088 1.403 0.730 0.963 RESID 19 (I): 6.323 -0.487 0.319 1.776 -3.588 -0.119 RESID 20 (D): 4.224 -0.073 -1.987 -1.738 -0.872 -0.496 RESID 21 (E): -2.322 -0.386 -0.093 0.944 -0.397 0.371 RESID 22 (K): 2.442 -0.101 -0.146 0.276 0.366 -0.506 RESID 23 (S): -0.956 -0.004 1.474 0.480 0.521 -0.160 RESID 24 (L): -1.632 -0.119 0.181 1.012 0.180 0.295 RESID 25 (Y): 2.338 -0.493 1.546 2.603 -0.609 1.606 RESID 26 (D): 1.359 -0.335 -0.359 -0.080 -1.090 0.745 RESID 27 (I): -4.392 0.081 -0.160 -1.690 0.622 -0.305 RESID 28 (F): 0.690 -0.170 3.502 3.263 -1.410 0.400 RESID 29 (S): 7.952 -0.238 0.126 2.203 -1.290 1.366 RESID 30 (S): -1.104 -0.295 -0.329 -0.302 -0.761 -0.747 RESID 31 (F): -5.953 -0.330 -2.179 -0.445 -1.195 -0.717 RESID 32 (G): -2.151 ----- -1.108 -0.099 ----- -0.348 RESID 33 (D): -10.183 0.069 2.319 -0.386 -1.576 -0.333 RESID 34 (I): 7.076 -0.246 -0.070 1.899 1.028 0.665 RESID 35 (R): 1.526 -0.052 -0.247 -0.212 0.482 0.826 RESID 36 (N): 0.197 -0.073 -0.799 0.376 2.084 -0.360 RESID 37 (I): 1.901 0.443 -0.938 -1.169 -0.330 -0.440 RESID 38 (E): -2.467 -0.060 0.613 -1.353 1.694 0.253 RESID 39 (V): -0.038 ----- ----- 0.731 -1.593 0.616 RESID 40 (P): ----- -0.386 1.123 0.591 -0.002 ----- RESID 41 (L): -2.104 -0.081 1.942 -0.975 -0.936 0.249 RESID 42 (N): -0.696 -0.409 0.467 0.571 -1.107 0.204 RESID 43 (M): 1.188 -0.174 1.092 -0.100 -0.300 0.079 RESID 44 (T): 1.283 -0.169 0.395 0.658 -0.417 0.655 RESID 45 (T): -4.060 -0.266 1.683 0.623 0.320 -0.231 RESID 46 (K): -5.484 -0.142 -0.091 0.115 -1.946 0.460 RESID 47 (K): 0.300 0.458 -0.813 -2.223 2.508 -0.419 RESID 48 (N): -2.285 0.016 -1.389 1.332 -1.457 -0.077 RESID 49 (R): 0.000 0.288 1.106 -0.941 4.399 0.418 RESID 50 (G): 2.896 ----- 0.202 0.242 ----- 0.062 RESID 51 (F): -3.000 0.708 -0.237 -0.639 1.722 -0.324 RESID 52 (A): -5.253 0.219 -0.466 -0.214 2.639 0.933 RESID 53 (F): -4.048 0.818 0.274 -1.059 0.491 0.743 RESID 54 (V): 0.456 -0.160 -1.086 0.083 -0.417 0.475 RESID 55 (E): -0.081 0.291 0.416 -0.365 0.260 0.690 RESID 56 (Y): 3.596 0.061 -1.506 0.500 0.145 0.591 RESID 57 (V): -0.110 -0.431 1.569 1.719 -0.317 -0.216 RESID 58 (E): 0.119 0.207 1.170 -1.405 -0.073 1.444 RESID 59 (V): 0.918 -0.303 0.863 1.095 -0.619 -0.077 RESID 60 (D): -0.959 -0.222 0.641 -0.107 -0.016 0.456 RESID 61 (D): -0.148 0.064 -1.439 -0.394 -0.621 -1.630 RESID 62 (A): 0.090 0.251 -7.591 0.044 -0.173 -0.809 RESID 63 (K): -1.985 0.319 0.209 -0.061 0.612 0.554 RESID 64 (H): 0.107 0.012 ----- -0.424 -0.640 0.034 RESID 65 (A): 1.699 -1.716 -0.016 -0.059 0.690 0.559 RESID 66 (L): 1.991 -0.693 -0.250 2.174 -0.692 0.918 RESID 67 (Y): -4.392 -0.170 -0.150 -1.612 -0.338 -0.013 RESID 68 (N): -2.062 -0.194 0.384 0.692 2.810 -0.404 RESID 69 (M): -0.786 0.185 0.868 -0.096 -1.181 0.787 RESID 70 (N): 0.745 -0.300 0.355 1.495 0.294 0.023 RESID 71 (N): 4.899 -0.189 -1.303 2.610 -0.388 0.235 RESID 72 (F): 0.978 -0.351 0.306 1.632 0.885 0.256 RESID 73 (E): -2.455 -0.373 -1.525 1.131 -1.448 -0.568 RESID 74 (L): 1.396 0.281 -0.542 -1.163 1.932 0.647 RESID 75 (N): 5.300 -0.281 -0.096 0.088 0.011 0.432 RESID 76 (G): 0.816 ----- 0.047 -0.158 ----- -0.113 RESID 77 (K): 2.722 0.126 0.793 -0.511 -0.770 0.304 RESID 78 (R): -0.756 0.023 0.693 0.140 -1.005 0.231 RESID 79 (I): -2.527 0.299 0.185 -0.121 -0.010 0.111 RESID 80 (H): -4.878 0.515 -1.093 -1.942 0.796 0.113 RESID 81 (V): -2.773 0.699 -0.856 -1.151 1.753 -0.021 RESID 82 (N): -3.007 -0.782 0.392 0.038 1.665 0.688 RESID 83 (Y): 0.408 0.063 1.760 0.490 -0.615 0.263 RESID 84 (S): 0.240 0.141 1.206 1.104 -0.719 1.058 RESID 85 (K): 4.231 0.171 0.534 0.345 0.845 0.106 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 86 Average Difference: 0.373 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 91 Average Difference: 0.080 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 85 Average Difference: -0.059 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 87 Average Difference: -0.144 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 82 Average Difference: 0.078 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 86 Average Difference: -0.202 +/- 0.588 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.673 -1.073 RESID -1 (S): HA 4.410 4.410 4.769 -0.359 RESID -1 (S): C 172.000 172.000 173.886 -1.886 RESID -1 (S): CA 58.200 58.200 57.532 0.668 RESID -1 (S): CB 63.900 63.900 65.710 -1.810 RESID -1 (S): H 8.670 8.670 8.400 0.270 RESID 0 (H): N 121.200 121.200 120.167 1.033 RESID 0 (H): HA 4.590 4.590 4.720 -0.130 RESID 0 (H): C 174.800 174.800 174.530 0.270 RESID 0 (H): CA 56.100 56.100 55.457 0.643 RESID 0 (H): CB 29.900 29.900 31.648 -1.748 RESID 0 (H): H 8.730 8.730 8.576 0.154 RESID 1 (M): N 121.800 121.800 120.949 0.851 RESID 1 (M): HA 4.370 4.370 4.415 -0.045 RESID 1 (M): C 176.300 176.300 176.252 0.048 RESID 1 (M): CA 55.700 55.700 55.547 0.153 RESID 1 (M): CB 32.800 32.800 31.759 1.041 RESID 1 (M): H 8.450 8.450 8.370 0.080 RESID 2 (S): N 116.700 116.700 119.558 -2.858 RESID 2 (S): HA 4.370 4.370 4.523 -0.153 RESID 2 (S): C 174.200 174.200 173.908 0.292 RESID 2 (S): CA 58.400 58.400 57.761 0.639 RESID 2 (S): CB 63.800 63.800 64.500 -0.700 RESID 2 (S): H 8.410 8.410 8.242 0.168 RESID 3 (D): N 122.100 122.100 120.300 1.800 RESID 3 (D): HA 4.550 4.550 4.492 0.058 RESID 3 (D): C 176.100 176.100 174.189 1.911 RESID 3 (D): CA 54.500 54.500 54.637 -0.137 RESID 3 (D): CB 41.200 41.200 40.599 0.601 RESID 3 (D): H 8.340 8.340 8.652 -0.312 RESID 4 (N): N 119.100 119.100 119.805 -0.705 RESID 4 (N): HA 4.580 4.580 4.737 -0.157 RESID 4 (N): C 174.900 174.900 175.099 -0.199 RESID 4 (N): CA 53.700 53.700 52.369 1.331 RESID 4 (N): CB 38.900 38.900 40.205 -1.305 RESID 4 (N): H 8.420 8.420 8.201 0.219 RESID 5 (N): N 118.400 118.400 118.553 -0.153 RESID 5 (N): HA 4.540 4.540 4.614 -0.074 RESID 5 (N): C 173.900 173.900 174.424 -0.524 RESID 5 (N): CA 53.200 53.200 52.808 0.392 RESID 5 (N): CB 38.700 38.700 37.320 1.380 RESID 5 (N): H 8.340 8.340 8.528 -0.188 RESID 6 (A): N 122.100 122.100 123.614 -1.514 RESID 6 (A): HA 2.740 2.740 4.014 -1.274 RESID 6 (A): C 177.000 177.000 176.899 0.101 RESID 6 (A): CA 52.300 52.300 52.555 -0.255 RESID 6 (A): CB 20.000 20.000 18.622 1.378 RESID 6 (A): H 7.590 7.590 7.115 0.475 RESID 7 (T): N 112.700 112.700 118.724 -6.024 RESID 7 (T): HA 4.390 4.390 4.409 -0.019 RESID 7 (T): C 171.700 171.700 175.101 -3.401 RESID 7 (T): CA 59.800 59.800 61.387 -1.587 RESID 7 (T): CB 70.600 70.600 70.405 0.195 RESID 7 (T): H 6.840 6.840 7.666 -0.826 RESID 8 (D): N 114.600 114.600 124.272 -9.672 RESID 8 (D): HA 4.490 4.490 4.302 0.188 RESID 8 (D): C 174.300 174.300 174.331 -0.031 RESID 8 (D): CA 53.500 53.500 55.872 -2.372 RESID 8 (D): CB 39.800 39.800 40.464 -0.664 RESID 8 (D): H 8.170 8.170 8.902 -0.732 RESID 9 (I): N 117.800 117.800 118.313 -0.513 RESID 9 (I): HA 4.810 4.810 4.397 0.413 RESID 9 (I): C 174.700 174.700 174.004 0.696 RESID 9 (I): CA 60.600 60.600 60.225 0.375 RESID 9 (I): CB 40.300 40.300 40.447 -0.147 RESID 9 (I): H 7.890 7.890 7.500 0.391 RESID 10 (L): N 125.300 125.300 127.515 -2.215 RESID 10 (L): HA 4.960 4.960 4.880 0.080 RESID 10 (L): C 176.100 176.100 175.393 0.707 RESID 10 (L): CA 52.900 52.900 54.116 -1.216 RESID 10 (L): CB 43.100 43.100 44.684 -1.584 RESID 10 (L): H 9.370 9.370 8.339 1.031 RESID 11 (F): N 124.300 124.300 127.118 -2.818 RESID 11 (F): HA 4.670 4.670 4.784 -0.114 RESID 11 (F): C 173.400 173.400 173.917 -0.517 RESID 11 (F): CA 57.000 57.000 56.943 0.057 RESID 11 (F): CB 40.700 40.700 39.906 0.794 RESID 11 (F): H 9.310 9.310 8.730 0.580 RESID 12 (V): N 128.300 128.300 127.651 0.649 RESID 12 (V): HA 4.420 4.420 4.428 -0.008 RESID 12 (V): C 173.900 173.900 175.315 -1.415 RESID 12 (V): CA 60.200 60.200 60.863 -0.663 RESID 12 (V): CB 33.100 33.100 31.507 1.593 RESID 12 (V): H 8.380 8.380 7.738 0.642 RESID 13 (G): N 111.800 111.800 112.455 -0.655 RESID 13 (G): C 173.800 173.800 173.675 0.125 RESID 13 (G): CA 43.400 43.400 42.849 0.551 RESID 13 (G): H 9.150 9.150 7.226 1.924 RESID 14 (G): N 107.600 107.600 107.956 -0.356 RESID 14 (G): C 175.400 175.400 174.053 1.347 RESID 14 (G): CA 45.800 45.800 44.808 0.992 RESID 14 (G): H 8.260 8.260 8.424 -0.164 RESID 15 (I): N 111.100 111.100 117.004 -5.904 RESID 15 (I): HA 4.040 4.040 4.474 -0.434 RESID 15 (I): C 175.500 175.500 174.617 0.883 RESID 15 (I): CA 60.500 60.500 58.932 1.568 RESID 15 (I): CB 38.500 38.500 39.288 -0.787 RESID 15 (I): H 6.930 6.930 7.139 -0.209 RESID 16 (D): N 122.800 122.800 124.024 -1.224 RESID 16 (D): HA 4.580 4.580 4.457 0.123 RESID 16 (D): C 177.200 177.200 176.930 0.270 RESID 16 (D): CA 53.700 53.700 53.964 -0.264 RESID 16 (D): CB 42.500 42.500 42.080 0.420 RESID 16 (D): H 8.320 8.320 8.528 -0.208 RESID 17 (E): N 119.600 119.600 114.427 5.173 RESID 17 (E): HA 4.140 4.140 4.153 -0.013 RESID 17 (E): C 176.800 176.800 176.037 0.763 RESID 17 (E): CA 58.600 58.600 57.353 1.247 RESID 17 (E): CB 29.800 29.800 29.023 0.777 RESID 17 (E): H 8.830 8.830 8.609 0.221 RESID 18 (T): N 111.300 111.300 113.721 -2.421 RESID 18 (T): HA 4.250 4.250 4.542 -0.292 RESID 18 (T): C 175.200 175.200 174.309 0.891 RESID 18 (T): CA 62.600 62.600 61.365 1.235 RESID 18 (T): CB 69.600 69.600 68.921 0.679 RESID 18 (T): H 8.740 8.740 7.684 1.056 RESID 19 (I): N 123.300 123.300 119.156 4.144 RESID 19 (I): HA 3.880 3.880 4.542 -0.662 RESID 19 (I): C 174.300 174.300 174.563 -0.263 RESID 19 (I): CA 59.900 59.900 58.598 1.302 RESID 19 (I): CB 35.600 35.600 39.425 -3.825 RESID 19 (I): H 7.220 7.220 7.300 -0.080 RESID 20 (D): N 125.600 125.600 122.671 2.929 RESID 20 (D): HA 4.640 4.640 4.800 -0.160 RESID 20 (D): C 175.300 175.300 176.478 -1.178 RESID 20 (D): CA 51.500 51.500 52.895 -1.395 RESID 20 (D): CB 43.000 43.000 43.881 -0.881 RESID 20 (D): H 7.790 7.790 7.895 -0.105 RESID 21 (E): N 118.400 118.400 120.913 -2.513 RESID 21 (E): HA 3.630 3.630 3.930 -0.300 RESID 21 (E): C 177.900 177.900 178.368 -0.468 RESID 21 (E): CA 60.900 60.900 60.007 0.893 RESID 21 (E): CB 29.200 29.200 29.731 -0.531 RESID 21 (E): H 9.220 9.220 8.856 0.364 RESID 22 (K): N 119.700 119.700 117.303 2.397 RESID 22 (K): HA 4.060 4.060 4.165 -0.105 RESID 22 (K): C 178.500 178.500 178.750 -0.250 RESID 22 (K): CA 59.300 59.300 59.143 0.157 RESID 22 (K): CB 31.800 31.800 31.429 0.371 RESID 22 (K): H 8.040 8.040 8.481 -0.441 RESID 23 (S): N 114.900 114.900 116.052 -1.152 RESID 23 (S): HA 4.300 4.300 4.304 -0.004 RESID 23 (S): C 177.600 177.600 176.786 0.814 RESID 23 (S): CA 61.800 61.800 61.006 0.794 RESID 23 (S): CB 62.900 62.900 62.774 0.126 RESID 23 (S): H 8.240 8.240 8.123 0.117 RESID 24 (L): N 118.800 118.800 120.831 -2.031 RESID 24 (L): HA 4.180 4.180 4.262 -0.082 RESID 24 (L): C 178.700 178.700 178.905 -0.205 RESID 24 (L): CA 57.300 57.300 56.682 0.618 RESID 24 (L): CB 42.100 42.100 41.744 0.356 RESID 24 (L): H 7.750 7.750 7.569 0.181 RESID 25 (Y): N 123.200 123.200 120.379 2.821 RESID 25 (Y): HA 3.630 3.630 4.102 -0.472 RESID 25 (Y): C 178.600 178.600 177.243 1.357 RESID 25 (Y): CA 63.200 63.200 60.515 2.685 RESID 25 (Y): CB 38.200 38.200 38.667 -0.467 RESID 25 (Y): H 8.970 8.970 7.353 1.617 RESID 26 (D): N 119.800 119.800 118.316 1.484 RESID 26 (D): HA 4.270 4.270 4.539 -0.269 RESID 26 (D): C 177.900 177.900 178.136 -0.236 RESID 26 (D): CA 57.700 57.700 57.398 0.302 RESID 26 (D): CB 40.000 40.000 41.160 -1.160 RESID 26 (D): H 8.510 8.510 7.747 0.763 RESID 27 (I): N 114.700 114.700 119.012 -4.312 RESID 27 (I): HA 3.960 3.960 3.934 0.026 RESID 27 (I): C 177.700 177.700 177.879 -0.179 RESID 27 (I): CA 63.300 63.300 64.934 -1.635 RESID 27 (I): CB 39.000 39.000 38.454 0.546 RESID 27 (I): H 7.320 7.320 7.600 -0.280 RESID 28 (F): N 116.900 116.900 117.037 -0.137 RESID 28 (F): HA 4.370 4.370 4.535 -0.165 RESID 28 (F): C 179.900 179.900 177.036 2.864 RESID 28 (F): CA 62.300 62.300 59.420 2.880 RESID 28 (F): CB 37.300 37.300 38.505 -1.205 RESID 28 (F): H 8.650 8.650 8.233 0.417 RESID 29 (S): N 120.100 120.100 112.478 7.622 RESID 29 (S): HA 4.410 4.410 4.761 -0.351 RESID 29 (S): C 175.600 175.600 175.521 0.079 RESID 29 (S): CA 61.300 61.300 59.296 2.004 RESID 29 (S): CB 62.200 62.200 63.243 -1.043 RESID 29 (S): H 8.880 8.880 7.770 1.110 RESID 30 (S): N 116.200 116.200 117.995 -1.795 RESID 30 (S): HA 3.940 3.940 4.265 -0.325 RESID 30 (S): C 174.900 174.900 175.716 -0.816 RESID 30 (S): CA 60.400 60.400 60.877 -0.477 RESID 30 (S): CB 62.400 62.400 63.173 -0.773 RESID 30 (S): H 7.270 7.270 7.770 -0.500 RESID 31 (F): N 115.600 115.600 121.602 -6.002 RESID 31 (F): HA 4.280 4.280 4.560 -0.280 RESID 31 (F): C 174.100 174.100 176.075 -1.975 RESID 31 (F): CA 58.900 58.900 59.170 -0.270 RESID 31 (F): CB 39.300 39.300 40.027 -0.727 RESID 31 (F): H 6.980 6.980 8.072 -1.093 RESID 32 (G): N 104.900 104.900 107.438 -2.538 RESID 32 (G): C 171.600 171.600 172.780 -1.180 RESID 32 (G): CA 44.300 44.300 44.494 -0.194 RESID 32 (G): H 7.300 7.300 7.617 -0.317 RESID 33 (D): N 116.100 116.100 127.063 -10.963 RESID 33 (D): HA 4.510 4.510 4.570 -0.060 RESID 33 (D): C 176.800 176.800 174.672 2.128 RESID 33 (D): CA 55.400 55.400 55.445 -0.045 RESID 33 (D): CB 40.600 40.600 42.188 -1.588 RESID 33 (D): H 8.120 8.120 8.463 -0.343 RESID 34 (I): N 126.400 126.400 118.445 7.955 RESID 34 (I): HA 3.850 3.850 4.182 -0.332 RESID 34 (I): C 176.200 176.200 176.033 0.167 RESID 34 (I): CA 60.200 60.200 58.178 2.022 RESID 34 (I): CB 39.900 39.900 39.516 0.384 RESID 34 (I): H 8.670 8.670 8.242 0.428 RESID 35 (R): N 128.900 128.900 124.237 4.663 RESID 35 (R): HA 4.160 4.160 4.199 -0.039 RESID 35 (R): C 175.600 175.600 176.294 -0.694 RESID 35 (R): CA 57.500 57.500 58.319 -0.819 RESID 35 (R): CB 31.700 31.700 31.206 0.494 RESID 35 (R): H 9.320 9.320 8.424 0.896 RESID 36 (N): N 114.300 114.300 114.556 -0.256 RESID 36 (N): HA 4.710 4.710 4.749 -0.039 RESID 36 (N): C 172.000 172.000 172.849 -0.849 RESID 36 (N): CA 53.500 53.500 53.287 0.213 RESID 36 (N): CB 42.600 42.600 40.451 2.149 RESID 36 (N): H 7.620 7.620 8.139 -0.519 RESID 37 (I): N 122.700 122.700 122.746 -0.046 RESID 37 (I): HA 4.770 4.770 4.430 0.340 RESID 37 (I): C 173.300 173.300 174.539 -1.239 RESID 37 (I): CA 60.600 60.600 61.169 -0.570 RESID 37 (I): CB 41.200 41.200 40.729 0.471 RESID 37 (I): H 8.030 8.030 8.466 -0.436 RESID 38 (E): N 126.700 126.700 128.907 -2.207 RESID 38 (E): HA 4.660 4.660 4.622 0.038 RESID 38 (E): C 174.800 174.800 174.127 0.673 RESID 38 (E): CA 54.400 54.400 55.323 -0.923 RESID 38 (E): CB 33.400 33.400 31.043 2.357 RESID 38 (E): H 8.870 8.870 8.605 0.265 RESID 39 (V): N 126.400 126.400 127.148 -0.748 RESID 39 (V): CA 58.700 58.700 58.971 -0.271 RESID 39 (V): CB 32.600 32.600 33.177 -0.577 RESID 39 (V): H 8.970 8.970 8.378 0.592 RESID 40 (P): HA 4.230 4.230 4.354 -0.124 RESID 40 (P): C 176.300 176.300 175.266 1.034 RESID 40 (P): CA 63.300 63.300 62.653 0.647 RESID 40 (P): CB 32.500 32.500 32.227 0.272 RESID 41 (L): N 120.700 120.700 122.769 -2.069 RESID 41 (L): HA 4.520 4.520 4.444 0.076 RESID 41 (L): C 177.900 177.900 175.523 2.377 RESID 41 (L): CA 53.100 53.100 53.499 -0.399 RESID 41 (L): CB 44.300 44.300 45.391 -1.091 RESID 41 (L): H 8.520 8.520 8.103 0.417 RESID 42 (N): N 121.400 121.400 122.243 -0.843 RESID 42 (N): HA 4.560 4.560 4.922 -0.362 RESID 42 (N): C 176.700 176.700 176.373 0.327 RESID 42 (N): CA 52.900 52.900 52.393 0.507 RESID 42 (N): CB 39.000 39.000 40.066 -1.066 RESID 42 (N): H 8.740 8.740 8.257 0.483 RESID 43 (M): N 125.500 125.500 123.810 1.690 RESID 43 (M): HA 4.210 4.210 4.367 -0.157 RESID 43 (M): C 177.200 177.200 176.186 1.014 RESID 43 (M): CA 57.100 57.100 57.401 -0.301 RESID 43 (M): CB 31.600 31.600 32.374 -0.774 RESID 43 (M): H 9.080 9.080 8.872 0.208 RESID 44 (T): N 114.400 114.400 113.045 1.355 RESID 44 (T): HA 4.160 4.160 4.301 -0.141 RESID 44 (T): C 175.900 175.900 175.494 0.406 RESID 44 (T): CA 65.200 65.200 64.673 0.527 RESID 44 (T): CB 68.700 68.700 69.074 -0.374 RESID 44 (T): H 8.590 8.590 7.907 0.683 RESID 45 (T): N 110.300 110.300 115.039 -4.739 RESID 45 (T): HA 4.160 4.160 4.423 -0.263 RESID 45 (T): C 175.500 175.500 172.844 2.656 RESID 45 (T): CA 62.000 62.000 61.340 0.659 RESID 45 (T): CB 70.000 70.000 70.013 -0.013 RESID 45 (T): H 7.610 7.610 7.756 -0.146 RESID 46 (K): N 115.700 115.700 121.278 -5.578 RESID 46 (K): HA 3.720 3.720 3.920 -0.200 RESID 46 (K): C 174.600 174.600 173.835 0.765 RESID 46 (K): CA 57.600 57.600 57.346 0.254 RESID 46 (K): CB 28.900 28.900 31.757 -2.857 RESID 46 (K): H 8.460 8.460 8.033 0.427 RESID 47 (K): N 117.100 117.100 120.154 -3.054 RESID 47 (K): HA 4.680 4.680 4.521 0.159 RESID 47 (K): C 176.300 176.300 175.964 0.336 RESID 47 (K): CA 54.000 54.000 54.684 -0.684 RESID 47 (K): CB 35.100 35.100 34.018 1.082 RESID 47 (K): H 7.610 7.610 7.877 -0.267 RESID 48 (N): N 117.700 117.700 120.379 -2.679 RESID 48 (N): HA 4.700 4.700 4.855 -0.155 RESID 48 (N): C 174.000 174.000 175.429 -1.429 RESID 48 (N): CA 53.600 53.600 52.564 1.036 RESID 48 (N): CB 37.700 37.700 39.349 -1.649 RESID 48 (N): H 8.740 8.740 8.810 -0.070 RESID 49 (R): N 116.800 116.800 117.456 -0.656 RESID 49 (R): HA 4.350 4.350 4.060 0.290 RESID 49 (R): C 177.500 177.500 176.446 1.054 RESID 49 (R): CA 55.600 55.600 56.543 -0.943 RESID 49 (R): CB 31.600 31.600 27.139 4.462 RESID 49 (R): H 8.530 8.530 8.373 0.157 RESID 50 (G): N 108.300 108.300 105.686 2.614 RESID 50 (G): C 173.500 173.500 173.523 -0.023 RESID 50 (G): CA 45.800 45.800 45.301 0.499 RESID 50 (G): H 8.900 8.900 8.830 0.070 RESID 51 (F): N 113.900 113.900 116.593 -2.693 RESID 51 (F): HA 5.470 5.470 4.730 0.740 RESID 51 (F): C 172.000 172.000 172.108 -0.108 RESID 51 (F): CA 55.000 55.000 55.868 -0.868 RESID 51 (F): CB 42.700 42.700 40.520 2.180 RESID 51 (F): H 6.910 6.910 7.312 -0.402 RESID 52 (A): N 120.500 120.500 125.129 -4.629 RESID 52 (A): HA 4.630 4.630 4.025 0.605 RESID 52 (A): C 173.900 173.900 174.529 -0.629 RESID 52 (A): CA 50.200 50.200 50.937 -0.737 RESID 52 (A): CB 25.100 25.100 21.791 3.309 RESID 52 (A): H 8.810 8.810 7.622 1.188 RESID 53 (F): N 115.000 115.000 119.648 -4.648 RESID 53 (F): HA 5.660 5.660 4.806 0.854 RESID 53 (F): C 175.600 175.600 174.709 0.891 RESID 53 (F): CA 56.200 56.200 56.029 0.171 RESID 53 (F): CB 42.400 42.400 41.604 0.796 RESID 53 (F): H 8.730 8.730 7.743 0.987 RESID 54 (V): N 122.300 122.300 121.228 1.072 RESID 54 (V): HA 4.100 4.100 4.313 -0.213 RESID 54 (V): C 173.000 173.000 174.116 -1.116 RESID 54 (V): CA 61.700 61.700 61.693 0.007 RESID 54 (V): CB 34.400 34.400 33.927 0.473 RESID 54 (V): H 9.060 9.060 8.454 0.606 RESID 55 (E): N 127.300 127.300 127.620 -0.320 RESID 55 (E): HA 5.160 5.160 4.928 0.232 RESID 55 (E): C 175.900 175.900 175.839 0.061 RESID 55 (E): CA 54.000 54.000 55.082 -1.082 RESID 55 (E): CB 31.700 31.700 31.886 -0.185 RESID 55 (E): H 8.860 8.860 8.332 0.528 RESID 56 (Y): N 127.500 127.500 124.325 3.175 RESID 56 (Y): HA 4.520 4.520 4.374 0.146 RESID 56 (Y): C 175.000 175.000 176.098 -1.098 RESID 56 (Y): CA 59.700 59.700 58.994 0.706 RESID 56 (Y): CB 40.200 40.200 39.268 0.932 RESID 56 (Y): H 9.470 9.470 8.957 0.513 RESID 57 (V): N 119.200 119.200 119.595 -0.395 RESID 57 (V): HA 3.570 3.570 3.894 -0.324 RESID 57 (V): C 177.000 177.000 176.402 0.598 RESID 57 (V): CA 66.300 66.300 65.482 0.818 RESID 57 (V): CB 32.000 32.000 32.219 -0.219 RESID 57 (V): H 7.800 7.800 7.833 -0.033 RESID 58 (E): N 118.500 118.500 116.326 2.174 RESID 58 (E): HA 4.780 4.780 4.652 0.128 RESID 58 (E): C 177.500 177.500 177.518 -0.018 RESID 58 (E): CA 53.800 53.800 55.415 -1.615 RESID 58 (E): CB 30.500 30.500 31.498 -0.998 RESID 58 (E): H 9.530 9.530 8.188 1.342 RESID 59 (V): N 125.200 125.200 120.818 4.382 RESID 59 (V): HA 3.530 3.530 3.993 -0.463 RESID 59 (V): C 177.600 177.600 177.004 0.596 RESID 59 (V): CA 66.100 66.100 65.134 0.966 RESID 59 (V): CB 31.700 31.700 32.473 -0.773 RESID 59 (V): H 8.650 8.650 8.538 0.112 RESID 60 (D): N 118.500 118.500 121.446 -2.946 RESID 60 (D): HA 4.220 4.220 4.338 -0.118 RESID 60 (D): C 178.300 178.300 177.714 0.586 RESID 60 (D): CA 57.600 57.600 58.430 -0.830 RESID 60 (D): CB 40.500 40.500 40.077 0.423 RESID 60 (D): H 8.970 8.970 8.532 0.438 RESID 61 (D): N 119.900 119.900 119.390 0.510 RESID 61 (D): HA 4.360 4.360 4.450 -0.090 RESID 61 (D): C 176.800 176.800 177.982 -1.182 RESID 61 (D): CA 56.900 56.900 56.624 0.276 RESID 61 (D): CB 39.800 39.800 40.504 -0.704 RESID 61 (D): H 6.920 6.920 8.534 -1.614 RESID 62 (A): N 122.700 122.700 122.697 0.003 RESID 62 (A): HA 3.380 3.380 3.497 -0.117 RESID 62 (A): C 171.600 171.600 179.432 -7.832 RESID 62 (A): CA 55.100 55.100 55.025 0.075 RESID 62 (A): CB 18.200 18.200 18.238 -0.038 RESID 62 (A): H 6.910 6.910 7.670 -0.760 RESID 63 (K): N 116.200 116.200 118.201 -2.001 RESID 63 (K): HA 4.190 4.190 3.914 0.276 RESID 63 (K): C 179.200 179.200 179.162 0.038 RESID 63 (K): CA 59.300 59.300 59.349 -0.049 RESID 63 (K): CB 32.600 32.600 31.871 0.729 RESID 63 (K): H 8.020 8.020 7.692 0.328 RESID 64 (H): N 117.400 117.400 117.647 -0.247 RESID 64 (H): HA 4.310 4.310 4.356 -0.046 RESID 64 (H): CA 58.000 58.000 58.327 -0.327 RESID 64 (H): CB 29.100 29.100 29.744 -0.643 RESID 64 (H): H 7.460 7.460 7.443 0.017 RESID 65 (A): N 123.700 123.700 122.188 1.512 RESID 65 (A): HA 2.170 2.170 3.868 -1.698 RESID 65 (A): C 178.700 178.700 178.678 0.022 RESID 65 (A): CA 54.800 54.800 54.827 -0.027 RESID 65 (A): CB 19.400 19.400 18.739 0.661 RESID 65 (A): H 8.190 8.190 7.425 0.765 RESID 66 (L): N 119.800 119.800 117.934 1.866 RESID 66 (L): HA 3.430 3.430 4.109 -0.679 RESID 66 (L): C 178.700 178.700 178.973 -0.273 RESID 66 (L): CA 59.700 59.700 57.458 2.242 RESID 66 (L): CB 41.100 41.100 41.800 -0.700 RESID 66 (L): H 8.340 8.340 7.470 0.870 RESID 67 (Y): N 116.200 116.200 120.219 -4.019 RESID 67 (Y): HA 4.010 4.010 4.121 -0.111 RESID 67 (Y): C 177.700 177.700 177.698 0.002 RESID 67 (Y): CA 60.500 60.500 62.307 -1.808 RESID 67 (Y): CB 38.100 38.100 38.549 -0.449 RESID 67 (Y): H 7.760 7.760 7.798 -0.038 RESID 68 (N): N 113.900 113.900 115.510 -1.610 RESID 68 (N): HA 4.430 4.430 4.617 -0.187 RESID 68 (N): C 176.400 176.400 176.074 0.326 RESID 68 (N): CA 55.600 55.600 54.756 0.844 RESID 68 (N): CB 41.400 41.400 38.555 2.845 RESID 68 (N): H 7.480 7.480 7.892 -0.412 RESID 69 (M): N 114.900 114.900 116.802 -1.902 RESID 69 (M): HA 4.760 4.760 4.561 0.199 RESID 69 (M): C 177.000 177.000 176.331 0.669 RESID 69 (M): CA 53.500 53.500 54.027 -0.527 RESID 69 (M): CB 31.100 31.100 32.531 -1.431 RESID 69 (M): H 8.310 8.310 7.403 0.907 RESID 70 (N): N 117.700 117.700 117.951 -0.251 RESID 70 (N): HA 4.370 4.370 4.558 -0.188 RESID 70 (N): C 176.400 176.400 175.578 0.822 RESID 70 (N): CA 56.100 56.100 55.962 0.139 RESID 70 (N): CB 38.700 38.700 39.238 -0.538 RESID 70 (N): H 7.660 7.660 7.833 -0.173 RESID 71 (N): N 121.500 121.500 115.610 5.890 RESID 71 (N): HA 4.510 4.510 4.691 -0.181 RESID 71 (N): C 173.300 173.300 174.527 -1.227 RESID 71 (N): CA 55.800 55.800 52.830 2.970 RESID 71 (N): CB 38.200 38.200 38.606 -0.406 RESID 71 (N): H 8.600 8.600 8.361 0.239 RESID 72 (F): N 122.300 122.300 121.809 0.491 RESID 72 (F): HA 4.190 4.190 4.502 -0.312 RESID 72 (F): C 174.100 174.100 173.948 0.152 RESID 72 (F): CA 58.700 58.700 57.272 1.428 RESID 72 (F): CB 41.300 41.300 40.017 1.283 RESID 72 (F): H 7.870 7.870 7.596 0.274 RESID 73 (E): N 126.100 126.100 127.265 -1.165 RESID 73 (E): HA 4.230 4.230 4.553 -0.323 RESID 73 (E): C 173.000 173.000 174.292 -1.292 RESID 73 (E): CA 55.600 55.600 53.853 1.747 RESID 73 (E): CB 30.300 30.300 31.493 -1.193 RESID 73 (E): H 7.690 7.690 8.197 -0.507 RESID 74 (L): N 128.900 128.900 123.282 5.618 RESID 74 (L): HA 4.520 4.520 4.310 0.210 RESID 74 (L): C 175.500 175.500 175.673 -0.173 RESID 74 (L): CA 53.300 53.300 54.629 -1.329 RESID 74 (L): CB 44.600 44.600 43.694 0.906 RESID 74 (L): H 8.620 8.620 7.863 0.757 RESID 75 (N): N 126.800 126.800 121.266 5.534 RESID 75 (N): HA 4.210 4.210 4.489 -0.279 RESID 75 (N): C 175.600 175.600 175.540 0.060 RESID 75 (N): CA 53.900 53.900 53.467 0.433 RESID 75 (N): CB 36.900 36.900 37.674 -0.774 RESID 75 (N): H 9.520 9.520 8.712 0.808 RESID 76 (G): N 102.300 102.300 105.227 -2.927 RESID 76 (G): C 173.600 173.600 173.374 0.226 RESID 76 (G): CA 45.300 45.300 44.959 0.341 RESID 76 (G): H 8.500 8.500 8.196 0.304 RESID 77 (K): N 120.800 120.800 119.321 1.479 RESID 77 (K): HA 4.570 4.570 4.455 0.115 RESID 77 (K): C 175.100 175.100 174.740 0.360 RESID 77 (K): CA 54.200 54.200 55.221 -1.021 RESID 77 (K): CB 34.500 34.500 34.521 -0.021 RESID 77 (K): H 7.580 7.580 7.649 -0.069 RESID 78 (R): N 123.300 123.300 125.058 -1.758 RESID 78 (R): HA 4.480 4.480 4.498 -0.018 RESID 78 (R): C 176.600 176.600 175.577 1.023 RESID 78 (R): CA 55.300 55.300 54.787 0.513 RESID 78 (R): CB 30.300 30.300 30.824 -0.524 RESID 78 (R): H 8.580 8.580 8.440 0.140 RESID 79 (I): N 120.100 120.100 123.225 -3.125 RESID 79 (I): HA 4.700 4.700 4.374 0.326 RESID 79 (I): C 175.200 175.200 174.832 0.368 RESID 79 (I): CA 60.000 60.000 60.216 -0.216 RESID 79 (I): CB 39.400 39.400 39.583 -0.183 RESID 79 (I): H 8.450 8.450 8.525 -0.075 RESID 80 (H): N 119.900 119.900 124.306 -4.406 RESID 80 (H): HA 5.190 5.190 4.789 0.401 RESID 80 (H): C 173.600 173.600 174.139 -0.539 RESID 80 (H): CA 53.800 53.800 55.282 -1.482 RESID 80 (H): CB 31.300 31.300 31.299 0.001 RESID 80 (H): H 8.580 8.580 7.976 0.604 RESID 81 (V): N 123.800 123.800 124.465 -0.665 RESID 81 (V): HA 5.280 5.280 4.943 0.337 RESID 81 (V): C 173.600 173.600 174.918 -1.318 RESID 81 (V): CA 60.200 60.200 61.161 -0.961 RESID 81 (V): CB 35.000 35.000 33.559 1.441 RESID 81 (V): H 8.650 8.650 8.526 0.124 RESID 82 (N): N 121.100 121.100 122.699 -1.599 RESID 82 (N): HA 4.750 4.750 5.219 -0.469 RESID 82 (N): C 174.000 174.000 173.493 0.507 RESID 82 (N): CA 51.900 51.900 51.852 0.048 RESID 82 (N): CB 42.900 42.900 42.160 0.741 RESID 82 (N): H 8.890 8.890 8.254 0.636 RESID 83 (Y): N 120.400 120.400 119.885 0.515 RESID 83 (Y): HA 4.800 4.800 4.737 0.063 RESID 83 (Y): C 177.100 177.100 175.118 1.982 RESID 83 (Y): CA 59.400 59.400 58.332 1.068 RESID 83 (Y): CB 38.700 38.700 39.944 -1.244 RESID 83 (Y): H 8.480 8.480 8.600 -0.120 RESID 84 (S): N 118.000 118.000 118.062 -0.062 RESID 84 (S): HA 4.520 4.520 4.475 0.045 RESID 84 (S): C 174.100 174.100 172.032 2.068 RESID 84 (S): CA 57.700 57.700 56.688 1.012 RESID 84 (S): CB 64.300 64.300 66.343 -2.043 RESID 84 (S): H 9.040 9.040 7.539 1.501 RESID 85 (K): N 125.300 125.300 120.009 5.291 RESID 85 (K): HA 4.440 4.440 4.332 0.108 RESID 85 (K): C 175.600 175.600 175.412 0.188 RESID 85 (K): CA 56.300 56.300 55.364 0.936 RESID 85 (K): CB 33.700 33.700 33.260 0.440 RESID 85 (K): H 8.410 8.410 8.196 0.214 N HA C CA CB H RESID 0 (H): 1.033 -0.130 0.270 0.643 -1.748 0.154 RESID 1 (M): 0.851 -0.045 0.048 0.153 1.041 0.080 RESID 2 (S): -2.858 -0.153 0.292 0.639 -0.700 0.168 RESID 3 (D): 1.800 0.058 1.911 -0.137 0.601 -0.312 RESID 4 (N): -0.705 -0.157 -0.199 1.331 -1.305 0.219 RESID 5 (N): -0.153 -0.074 -0.524 0.392 1.380 -0.188 RESID 6 (A): -1.514 -1.274 0.101 -0.255 1.378 0.475 RESID 7 (T): -6.024 -0.019 -3.401 -1.587 0.195 -0.826 RESID 8 (D): -9.672 0.188 -0.031 -2.372 -0.664 -0.732 RESID 9 (I): -0.513 0.413 0.696 0.375 -0.147 0.391 RESID 10 (L): -2.215 0.080 0.707 -1.216 -1.584 1.031 RESID 11 (F): -2.818 -0.114 -0.517 0.057 0.794 0.580 RESID 12 (V): 0.649 -0.008 -1.415 -0.663 1.593 0.642 RESID 13 (G): -0.655 ----- 0.125 0.551 ----- 1.924 RESID 14 (G): -0.356 ----- 1.347 0.992 ----- -0.164 RESID 15 (I): -5.904 -0.434 0.883 1.568 -0.787 -0.209 RESID 16 (D): -1.224 0.123 0.270 -0.264 0.420 -0.208 RESID 17 (E): 5.173 -0.013 0.763 1.247 0.777 0.221 RESID 18 (T): -2.421 -0.292 0.891 1.235 0.679 1.056 RESID 19 (I): 4.144 -0.662 -0.263 1.302 -3.825 -0.080 RESID 20 (D): 2.929 -0.160 -1.178 -1.395 -0.881 -0.105 RESID 21 (E): -2.513 -0.300 -0.468 0.893 -0.531 0.364 RESID 22 (K): 2.397 -0.105 -0.250 0.157 0.371 -0.441 RESID 23 (S): -1.152 -0.004 0.814 0.794 0.126 0.117 RESID 24 (L): -2.031 -0.082 -0.205 0.618 0.356 0.181 RESID 25 (Y): 2.821 -0.472 1.357 2.685 -0.467 1.617 RESID 26 (D): 1.484 -0.269 -0.236 0.302 -1.160 0.763 RESID 27 (I): -4.312 0.026 -0.179 -1.635 0.546 -0.280 RESID 28 (F): -0.137 -0.165 2.864 2.880 -1.205 0.417 RESID 29 (S): 7.622 -0.351 0.079 2.004 -1.043 1.110 RESID 30 (S): -1.795 -0.325 -0.816 -0.477 -0.773 -0.500 RESID 31 (F): -6.002 -0.280 -1.975 -0.270 -0.727 -1.093 RESID 32 (G): -2.538 ----- -1.180 -0.194 ----- -0.317 RESID 33 (D): -10.963 -0.060 2.128 -0.045 -1.588 -0.343 RESID 34 (I): 7.955 -0.332 0.167 2.022 0.384 0.428 RESID 35 (R): 4.663 -0.039 -0.694 -0.819 0.494 0.896 RESID 36 (N): -0.256 -0.039 -0.849 0.213 2.149 -0.519 RESID 37 (I): -0.046 0.340 -1.239 -0.570 0.471 -0.436 RESID 38 (E): -2.207 0.038 0.673 -0.923 2.357 0.265 RESID 39 (V): -0.748 ----- ----- -0.271 -0.577 0.592 RESID 40 (P): ----- -0.124 1.034 0.647 0.272 ----- RESID 41 (L): -2.069 0.076 2.377 -0.399 -1.091 0.417 RESID 42 (N): -0.843 -0.362 0.327 0.507 -1.066 0.483 RESID 43 (M): 1.690 -0.157 1.014 -0.301 -0.774 0.208 RESID 44 (T): 1.355 -0.141 0.406 0.527 -0.374 0.683 RESID 45 (T): -4.739 -0.263 2.656 0.659 -0.013 -0.146 RESID 46 (K): -5.578 -0.200 0.765 0.254 -2.857 0.427 RESID 47 (K): -3.054 0.159 0.336 -0.684 1.082 -0.267 RESID 48 (N): -2.679 -0.155 -1.429 1.036 -1.649 -0.070 RESID 49 (R): -0.656 0.290 1.054 -0.943 4.462 0.157 RESID 50 (G): 2.614 ----- -0.023 0.499 ----- 0.070 RESID 51 (F): -2.693 0.740 -0.108 -0.868 2.180 -0.402 RESID 52 (A): -4.629 0.605 -0.629 -0.737 3.309 1.188 RESID 53 (F): -4.648 0.854 0.891 0.171 0.796 0.987 RESID 54 (V): 1.072 -0.213 -1.116 0.007 0.473 0.606 RESID 55 (E): -0.320 0.232 0.061 -1.082 -0.185 0.528 RESID 56 (Y): 3.175 0.146 -1.098 0.706 0.932 0.513 RESID 57 (V): -0.395 -0.324 0.598 0.818 -0.219 -0.033 RESID 58 (E): 2.174 0.128 -0.018 -1.615 -0.998 1.342 RESID 59 (V): 4.382 -0.463 0.596 0.966 -0.773 0.112 RESID 60 (D): -2.946 -0.118 0.586 -0.830 0.423 0.438 RESID 61 (D): 0.510 -0.090 -1.182 0.276 -0.704 -1.614 RESID 62 (A): 0.003 -0.117 -7.832 0.075 -0.038 -0.760 RESID 63 (K): -2.001 0.276 0.038 -0.049 0.729 0.328 RESID 64 (H): -0.247 -0.046 ----- -0.327 -0.643 0.017 RESID 65 (A): 1.512 -1.698 0.022 -0.027 0.661 0.765 RESID 66 (L): 1.866 -0.679 -0.273 2.242 -0.700 0.870 RESID 67 (Y): -4.019 -0.111 0.002 -1.808 -0.449 -0.038 RESID 68 (N): -1.610 -0.187 0.326 0.844 2.845 -0.412 RESID 69 (M): -1.902 0.199 0.669 -0.527 -1.431 0.907 RESID 70 (N): -0.251 -0.188 0.822 0.139 -0.538 -0.173 RESID 71 (N): 5.890 -0.181 -1.227 2.970 -0.406 0.239 RESID 72 (F): 0.491 -0.312 0.152 1.428 1.283 0.274 RESID 73 (E): -1.165 -0.323 -1.292 1.747 -1.193 -0.507 RESID 74 (L): 5.618 0.210 -0.173 -1.329 0.906 0.757 RESID 75 (N): 5.534 -0.279 0.060 0.433 -0.774 0.808 RESID 76 (G): -2.927 ----- 0.226 0.341 ----- 0.304 RESID 77 (K): 1.479 0.115 0.360 -1.021 -0.021 -0.069 RESID 78 (R): -1.758 -0.018 1.023 0.513 -0.524 0.140 RESID 79 (I): -3.125 0.326 0.368 -0.216 -0.183 -0.075 RESID 80 (H): -4.406 0.401 -0.539 -1.482 0.001 0.604 RESID 81 (V): -0.665 0.337 -1.318 -0.961 1.441 0.124 RESID 82 (N): -1.599 -0.469 0.507 0.048 0.741 0.636 RESID 83 (Y): 0.515 0.063 1.982 1.068 -1.244 -0.120 RESID 84 (S): -0.062 0.045 2.068 1.012 -2.043 1.501 RESID 85 (K): 5.291 0.108 0.188 0.936 0.440 0.214 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 86 Average Difference: 0.524 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 91 Average Difference: 0.065 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 85 Average Difference: -0.025 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 87 Average Difference: -0.187 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 82 Average Difference: 0.041 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 86 Average Difference: -0.223 +/- 0.596 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.200 -0.600 RESID -1 (S): HA 4.410 4.410 4.512 -0.102 RESID -1 (S): C 172.000 172.000 173.625 -1.625 RESID -1 (S): CA 58.200 58.200 58.397 -0.197 RESID -1 (S): CB 63.900 63.900 64.549 -0.649 RESID -1 (S): H 8.670 8.670 8.376 0.294 RESID 0 (H): N 121.200 121.200 121.385 -0.185 RESID 0 (H): HA 4.590 4.590 4.824 -0.234 RESID 0 (H): C 174.800 174.800 174.300 0.500 RESID 0 (H): CA 56.100 56.100 55.703 0.397 RESID 0 (H): CB 29.900 29.900 29.785 0.115 RESID 0 (H): H 8.730 8.730 8.382 0.348 RESID 1 (M): N 121.800 121.800 124.098 -2.298 RESID 1 (M): HA 4.370 4.370 4.520 -0.150 RESID 1 (M): C 176.300 176.300 175.980 0.320 RESID 1 (M): CA 55.700 55.700 54.364 1.336 RESID 1 (M): CB 32.800 32.800 33.322 -0.522 RESID 1 (M): H 8.450 8.450 8.662 -0.212 RESID 2 (S): N 116.700 116.700 115.767 0.933 RESID 2 (S): HA 4.370 4.370 4.687 -0.317 RESID 2 (S): C 174.200 174.200 173.577 0.623 RESID 2 (S): CA 58.400 58.400 58.180 0.220 RESID 2 (S): CB 63.800 63.800 63.847 -0.047 RESID 2 (S): H 8.410 8.410 8.294 0.116 RESID 3 (D): N 122.100 122.100 122.753 -0.653 RESID 3 (D): HA 4.550 4.550 4.680 -0.130 RESID 3 (D): C 176.100 176.100 175.622 0.478 RESID 3 (D): CA 54.500 54.500 54.428 0.072 RESID 3 (D): CB 41.200 41.200 41.564 -0.364 RESID 3 (D): H 8.340 8.340 8.738 -0.398 RESID 4 (N): N 119.100 119.100 117.478 1.622 RESID 4 (N): HA 4.580 4.580 4.648 -0.068 RESID 4 (N): C 174.900 174.900 173.359 1.541 RESID 4 (N): CA 53.700 53.700 52.542 1.158 RESID 4 (N): CB 38.900 38.900 39.540 -0.640 RESID 4 (N): H 8.420 8.420 7.784 0.636 RESID 5 (N): N 118.400 118.400 118.142 0.258 RESID 5 (N): HA 4.540 4.540 4.686 -0.146 RESID 5 (N): C 173.900 173.900 174.668 -0.768 RESID 5 (N): CA 53.200 53.200 52.838 0.362 RESID 5 (N): CB 38.700 38.700 38.395 0.305 RESID 5 (N): H 8.340 8.340 8.568 -0.228 RESID 6 (A): N 122.100 122.100 120.296 1.804 RESID 6 (A): HA 2.740 2.740 3.759 -1.019 RESID 6 (A): C 177.000 177.000 176.251 0.749 RESID 6 (A): CA 52.300 52.300 52.762 -0.462 RESID 6 (A): CB 20.000 20.000 18.387 1.613 RESID 6 (A): H 7.590 7.590 7.452 0.138 RESID 7 (T): N 112.700 112.700 118.305 -5.605 RESID 7 (T): HA 4.390 4.390 4.421 -0.031 RESID 7 (T): C 171.700 171.700 175.440 -3.740 RESID 7 (T): CA 59.800 59.800 61.425 -1.625 RESID 7 (T): CB 70.600 70.600 70.057 0.543 RESID 7 (T): H 6.840 6.840 8.348 -1.508 RESID 8 (D): N 114.600 114.600 123.597 -8.997 RESID 8 (D): HA 4.490 4.490 4.334 0.156 RESID 8 (D): C 174.300 174.300 174.785 -0.485 RESID 8 (D): CA 53.500 53.500 55.789 -2.289 RESID 8 (D): CB 39.800 39.800 40.281 -0.481 RESID 8 (D): H 8.170 8.170 8.728 -0.558 RESID 9 (I): N 117.800 117.800 118.651 -0.851 RESID 9 (I): HA 4.810 4.810 4.931 -0.121 RESID 9 (I): C 174.700 174.700 174.401 0.299 RESID 9 (I): CA 60.600 60.600 60.268 0.332 RESID 9 (I): CB 40.300 40.300 40.615 -0.315 RESID 9 (I): H 7.890 7.890 7.426 0.465 RESID 10 (L): N 125.300 125.300 126.725 -1.425 RESID 10 (L): HA 4.960 4.960 4.928 0.032 RESID 10 (L): C 176.100 176.100 175.163 0.937 RESID 10 (L): CA 52.900 52.900 53.850 -0.950 RESID 10 (L): CB 43.100 43.100 45.333 -2.233 RESID 10 (L): H 9.370 9.370 8.183 1.187 RESID 11 (F): N 124.300 124.300 127.058 -2.758 RESID 11 (F): HA 4.670 4.670 4.831 -0.161 RESID 11 (F): C 173.400 173.400 174.005 -0.605 RESID 11 (F): CA 57.000 57.000 57.955 -0.955 RESID 11 (F): CB 40.700 40.700 40.809 -0.109 RESID 11 (F): H 9.310 9.310 8.594 0.716 RESID 12 (V): N 128.300 128.300 125.515 2.785 RESID 12 (V): HA 4.420 4.420 4.182 0.238 RESID 12 (V): C 173.900 173.900 174.554 -0.654 RESID 12 (V): CA 60.200 60.200 60.141 0.059 RESID 12 (V): CB 33.100 33.100 35.335 -2.235 RESID 12 (V): H 8.380 8.380 7.941 0.439 RESID 13 (G): N 111.800 111.800 111.225 0.575 RESID 13 (G): C 173.800 173.800 173.672 0.128 RESID 13 (G): CA 43.400 43.400 43.611 -0.211 RESID 13 (G): H 9.150 9.150 8.423 0.727 RESID 14 (G): N 107.600 107.600 107.191 0.409 RESID 14 (G): C 175.400 175.400 173.739 1.661 RESID 14 (G): CA 45.800 45.800 44.828 0.972 RESID 14 (G): H 8.260 8.260 8.344 -0.084 RESID 15 (I): N 111.100 111.100 122.647 -11.547 RESID 15 (I): HA 4.040 4.040 4.180 -0.140 RESID 15 (I): C 175.500 175.500 175.184 0.316 RESID 15 (I): CA 60.500 60.500 59.090 1.410 RESID 15 (I): CB 38.500 38.500 40.260 -1.760 RESID 15 (I): H 6.930 6.930 8.128 -1.198 RESID 16 (D): N 122.800 122.800 122.349 0.451 RESID 16 (D): HA 4.580 4.580 4.518 0.062 RESID 16 (D): C 177.200 177.200 176.922 0.278 RESID 16 (D): CA 53.700 53.700 54.267 -0.567 RESID 16 (D): CB 42.500 42.500 42.778 -0.278 RESID 16 (D): H 8.320 8.320 8.708 -0.388 RESID 17 (E): N 119.600 119.600 121.369 -1.769 RESID 17 (E): HA 4.140 4.140 4.244 -0.104 RESID 17 (E): C 176.800 176.800 176.555 0.245 RESID 17 (E): CA 58.600 58.600 57.640 0.960 RESID 17 (E): CB 29.800 29.800 29.233 0.567 RESID 17 (E): H 8.830 8.830 8.739 0.091 RESID 18 (T): N 111.300 111.300 115.356 -4.056 RESID 18 (T): HA 4.250 4.250 4.505 -0.255 RESID 18 (T): C 175.200 175.200 174.541 0.659 RESID 18 (T): CA 62.600 62.600 61.064 1.536 RESID 18 (T): CB 69.600 69.600 68.944 0.656 RESID 18 (T): H 8.740 8.740 7.756 0.984 RESID 19 (I): N 123.300 123.300 118.356 4.944 RESID 19 (I): HA 3.880 3.880 4.328 -0.448 RESID 19 (I): C 174.300 174.300 174.559 -0.259 RESID 19 (I): CA 59.900 59.900 58.976 0.924 RESID 19 (I): CB 35.600 35.600 38.340 -2.740 RESID 19 (I): H 7.220 7.220 7.520 -0.300 RESID 20 (D): N 125.600 125.600 122.383 3.217 RESID 20 (D): HA 4.640 4.640 4.769 -0.129 RESID 20 (D): C 175.300 175.300 176.444 -1.144 RESID 20 (D): CA 51.500 51.500 53.222 -1.722 RESID 20 (D): CB 43.000 43.000 43.130 -0.130 RESID 20 (D): H 7.790 7.790 8.119 -0.329 RESID 21 (E): N 118.400 118.400 122.005 -3.605 RESID 21 (E): HA 3.630 3.630 3.994 -0.364 RESID 21 (E): C 177.900 177.900 178.068 -0.168 RESID 21 (E): CA 60.900 60.900 60.091 0.809 RESID 21 (E): CB 29.200 29.200 29.799 -0.599 RESID 21 (E): H 9.220 9.220 8.956 0.264 RESID 22 (K): N 119.700 119.700 118.016 1.684 RESID 22 (K): HA 4.060 4.060 4.217 -0.157 RESID 22 (K): C 178.500 178.500 178.820 -0.320 RESID 22 (K): CA 59.300 59.300 58.480 0.820 RESID 22 (K): CB 31.800 31.800 31.612 0.188 RESID 22 (K): H 8.040 8.040 8.384 -0.344 RESID 23 (S): N 114.900 114.900 117.125 -2.225 RESID 23 (S): HA 4.300 4.300 4.252 0.048 RESID 23 (S): C 177.600 177.600 176.093 1.507 RESID 23 (S): CA 61.800 61.800 61.699 0.101 RESID 23 (S): CB 62.900 62.900 62.636 0.264 RESID 23 (S): H 8.240 8.240 8.071 0.169 RESID 24 (L): N 118.800 118.800 120.933 -2.133 RESID 24 (L): HA 4.180 4.180 4.154 0.026 RESID 24 (L): C 178.700 178.700 178.741 -0.041 RESID 24 (L): CA 57.300 57.300 56.887 0.413 RESID 24 (L): CB 42.100 42.100 41.476 0.624 RESID 24 (L): H 7.750 7.750 7.413 0.337 RESID 25 (Y): N 123.200 123.200 120.407 2.793 RESID 25 (Y): HA 3.630 3.630 4.031 -0.401 RESID 25 (Y): C 178.600 178.600 177.233 1.367 RESID 25 (Y): CA 63.200 63.200 61.855 1.345 RESID 25 (Y): CB 38.200 38.200 38.541 -0.341 RESID 25 (Y): H 8.970 8.970 7.612 1.358 RESID 26 (D): N 119.800 119.800 118.494 1.306 RESID 26 (D): HA 4.270 4.270 4.487 -0.217 RESID 26 (D): C 177.900 177.900 178.452 -0.552 RESID 26 (D): CA 57.700 57.700 57.508 0.192 RESID 26 (D): CB 40.000 40.000 41.304 -1.304 RESID 26 (D): H 8.510 8.510 7.760 0.750 RESID 27 (I): N 114.700 114.700 118.325 -3.625 RESID 27 (I): HA 3.960 3.960 3.869 0.091 RESID 27 (I): C 177.700 177.700 178.062 -0.362 RESID 27 (I): CA 63.300 63.300 64.656 -1.357 RESID 27 (I): CB 39.000 39.000 38.369 0.631 RESID 27 (I): H 7.320 7.320 7.584 -0.264 RESID 28 (F): N 116.900 116.900 115.824 1.076 RESID 28 (F): HA 4.370 4.370 4.474 -0.104 RESID 28 (F): C 179.900 179.900 176.564 3.336 RESID 28 (F): CA 62.300 62.300 58.949 3.352 RESID 28 (F): CB 37.300 37.300 38.813 -1.513 RESID 28 (F): H 8.650 8.650 8.100 0.550 RESID 29 (S): N 120.100 120.100 112.441 7.659 RESID 29 (S): HA 4.410 4.410 4.673 -0.263 RESID 29 (S): C 175.600 175.600 175.471 0.129 RESID 29 (S): CA 61.300 61.300 59.220 2.080 RESID 29 (S): CB 62.200 62.200 63.501 -1.301 RESID 29 (S): H 8.880 8.880 7.495 1.385 RESID 30 (S): N 116.200 116.200 117.475 -1.275 RESID 30 (S): HA 3.940 3.940 4.327 -0.387 RESID 30 (S): C 174.900 174.900 175.441 -0.541 RESID 30 (S): CA 60.400 60.400 60.738 -0.338 RESID 30 (S): CB 62.400 62.400 63.121 -0.721 RESID 30 (S): H 7.270 7.270 7.977 -0.707 RESID 31 (F): N 115.600 115.600 121.878 -6.278 RESID 31 (F): HA 4.280 4.280 4.568 -0.288 RESID 31 (F): C 174.100 174.100 176.382 -2.282 RESID 31 (F): CA 58.900 58.900 59.364 -0.464 RESID 31 (F): CB 39.300 39.300 40.306 -1.006 RESID 31 (F): H 6.980 6.980 7.838 -0.858 RESID 32 (G): N 104.900 104.900 107.230 -2.330 RESID 32 (G): C 171.600 171.600 172.834 -1.234 RESID 32 (G): CA 44.300 44.300 44.569 -0.269 RESID 32 (G): H 7.300 7.300 7.624 -0.324 RESID 33 (D): N 116.100 116.100 125.765 -9.665 RESID 33 (D): HA 4.510 4.510 4.479 0.031 RESID 33 (D): C 176.800 176.800 174.623 2.177 RESID 33 (D): CA 55.400 55.400 55.537 -0.137 RESID 33 (D): CB 40.600 40.600 42.407 -1.807 RESID 33 (D): H 8.120 8.120 8.271 -0.151 RESID 34 (I): N 126.400 126.400 119.047 7.353 RESID 34 (I): HA 3.850 3.850 4.083 -0.233 RESID 34 (I): C 176.200 176.200 175.995 0.205 RESID 34 (I): CA 60.200 60.200 57.966 2.234 RESID 34 (I): CB 39.900 39.900 38.956 0.944 RESID 34 (I): H 8.670 8.670 8.146 0.524 RESID 35 (R): N 128.900 128.900 125.991 2.909 RESID 35 (R): HA 4.160 4.160 4.155 0.004 RESID 35 (R): C 175.600 175.600 176.260 -0.660 RESID 35 (R): CA 57.500 57.500 58.539 -1.039 RESID 35 (R): CB 31.700 31.700 31.072 0.628 RESID 35 (R): H 9.320 9.320 8.375 0.945 RESID 36 (N): N 114.300 114.300 113.916 0.384 RESID 36 (N): HA 4.710 4.710 4.820 -0.110 RESID 36 (N): C 172.000 172.000 172.882 -0.882 RESID 36 (N): CA 53.500 53.500 53.190 0.311 RESID 36 (N): CB 42.600 42.600 40.656 1.944 RESID 36 (N): H 7.620 7.620 8.197 -0.577 RESID 37 (I): N 122.700 122.700 122.456 0.244 RESID 37 (I): HA 4.770 4.770 4.441 0.329 RESID 37 (I): C 173.300 173.300 174.517 -1.217 RESID 37 (I): CA 60.600 60.600 60.931 -0.331 RESID 37 (I): CB 41.200 41.200 40.313 0.887 RESID 37 (I): H 8.030 8.030 8.500 -0.470 RESID 38 (E): N 126.700 126.700 128.765 -2.065 RESID 38 (E): HA 4.660 4.660 4.681 -0.021 RESID 38 (E): C 174.800 174.800 174.290 0.510 RESID 38 (E): CA 54.400 54.400 55.343 -0.943 RESID 38 (E): CB 33.400 33.400 31.148 2.252 RESID 38 (E): H 8.870 8.870 8.583 0.287 RESID 39 (V): N 126.400 126.400 127.166 -0.766 RESID 39 (V): CA 58.700 58.700 58.987 -0.287 RESID 39 (V): CB 32.600 32.600 32.965 -0.365 RESID 39 (V): H 8.970 8.970 8.430 0.540 RESID 40 (P): HA 4.230 4.230 4.331 -0.101 RESID 40 (P): C 176.300 176.300 175.234 1.066 RESID 40 (P): CA 63.300 63.300 63.022 0.278 RESID 40 (P): CB 32.500 32.500 32.187 0.313 RESID 41 (L): N 120.700 120.700 123.468 -2.768 RESID 41 (L): HA 4.520 4.520 4.747 -0.227 RESID 41 (L): C 177.900 177.900 175.801 2.099 RESID 41 (L): CA 53.100 53.100 53.547 -0.447 RESID 41 (L): CB 44.300 44.300 45.876 -1.576 RESID 41 (L): H 8.520 8.520 8.121 0.399 RESID 42 (N): N 121.400 121.400 122.646 -1.246 RESID 42 (N): HA 4.560 4.560 4.990 -0.430 RESID 42 (N): C 176.700 176.700 176.118 0.582 RESID 42 (N): CA 52.900 52.900 52.205 0.695 RESID 42 (N): CB 39.000 39.000 39.814 -0.814 RESID 42 (N): H 8.740 8.740 8.375 0.365 RESID 43 (M): N 125.500 125.500 124.807 0.693 RESID 43 (M): HA 4.210 4.210 4.266 -0.056 RESID 43 (M): C 177.200 177.200 175.847 1.353 RESID 43 (M): CA 57.100 57.100 57.052 0.048 RESID 43 (M): CB 31.600 31.600 32.117 -0.517 RESID 43 (M): H 9.080 9.080 8.935 0.145 RESID 44 (T): N 114.400 114.400 113.419 0.981 RESID 44 (T): HA 4.160 4.160 4.227 -0.067 RESID 44 (T): C 175.900 175.900 175.638 0.262 RESID 44 (T): CA 65.200 65.200 64.648 0.552 RESID 44 (T): CB 68.700 68.700 69.076 -0.376 RESID 44 (T): H 8.590 8.590 7.945 0.645 RESID 45 (T): N 110.300 110.300 115.198 -4.898 RESID 45 (T): HA 4.160 4.160 4.445 -0.285 RESID 45 (T): C 175.500 175.500 172.706 2.794 RESID 45 (T): CA 62.000 62.000 61.343 0.657 RESID 45 (T): CB 70.000 70.000 69.769 0.231 RESID 45 (T): H 7.610 7.610 7.770 -0.160 RESID 46 (K): N 115.700 115.700 121.806 -6.106 RESID 46 (K): HA 3.720 3.720 3.908 -0.188 RESID 46 (K): C 174.600 174.600 173.737 0.863 RESID 46 (K): CA 57.600 57.600 57.401 0.199 RESID 46 (K): CB 28.900 28.900 31.586 -2.686 RESID 46 (K): H 8.460 8.460 7.948 0.512 RESID 47 (K): N 117.100 117.100 121.897 -4.797 RESID 47 (K): HA 4.680 4.680 4.584 0.096 RESID 47 (K): C 176.300 176.300 176.771 -0.471 RESID 47 (K): CA 54.000 54.000 53.981 0.019 RESID 47 (K): CB 35.100 35.100 34.755 0.345 RESID 47 (K): H 7.610 7.610 8.101 -0.491 RESID 48 (N): N 117.700 117.700 120.785 -3.085 RESID 48 (N): HA 4.700 4.700 4.902 -0.202 RESID 48 (N): C 174.000 174.000 175.576 -1.576 RESID 48 (N): CA 53.600 53.600 52.588 1.012 RESID 48 (N): CB 37.700 37.700 39.132 -1.432 RESID 48 (N): H 8.740 8.740 8.796 -0.056 RESID 49 (R): N 116.800 116.800 116.674 0.126 RESID 49 (R): HA 4.350 4.350 3.965 0.385 RESID 49 (R): C 177.500 177.500 176.523 0.977 RESID 49 (R): CA 55.600 55.600 56.520 -0.920 RESID 49 (R): CB 31.600 31.600 27.090 4.510 RESID 49 (R): H 8.530 8.530 8.398 0.132 RESID 50 (G): N 108.300 108.300 106.373 1.927 RESID 50 (G): C 173.500 173.500 173.190 0.310 RESID 50 (G): CA 45.800 45.800 45.480 0.320 RESID 50 (G): H 8.900 8.900 8.759 0.141 RESID 51 (F): N 113.900 113.900 116.086 -2.186 RESID 51 (F): HA 5.470 5.470 4.840 0.630 RESID 51 (F): C 172.000 172.000 172.367 -0.367 RESID 51 (F): CA 55.000 55.000 55.756 -0.756 RESID 51 (F): CB 42.700 42.700 40.867 1.833 RESID 51 (F): H 6.910 6.910 7.331 -0.421 RESID 52 (A): N 120.500 120.500 125.115 -4.615 RESID 52 (A): HA 4.630 4.630 4.326 0.304 RESID 52 (A): C 173.900 173.900 174.528 -0.628 RESID 52 (A): CA 50.200 50.200 50.555 -0.355 RESID 52 (A): CB 25.100 25.100 22.481 2.619 RESID 52 (A): H 8.810 8.810 7.985 0.825 RESID 53 (F): N 115.000 115.000 119.198 -4.198 RESID 53 (F): HA 5.660 5.660 4.935 0.725 RESID 53 (F): C 175.600 175.600 175.201 0.399 RESID 53 (F): CA 56.200 56.200 55.514 0.686 RESID 53 (F): CB 42.400 42.400 41.515 0.885 RESID 53 (F): H 8.730 8.730 7.999 0.731 RESID 54 (V): N 122.300 122.300 121.566 0.734 RESID 54 (V): HA 4.100 4.100 4.257 -0.157 RESID 54 (V): C 173.000 173.000 174.047 -1.047 RESID 54 (V): CA 61.700 61.700 61.573 0.127 RESID 54 (V): CB 34.400 34.400 34.839 -0.439 RESID 54 (V): H 9.060 9.060 8.476 0.584 RESID 55 (E): N 127.300 127.300 126.614 0.686 RESID 55 (E): HA 5.160 5.160 4.725 0.435 RESID 55 (E): C 175.900 175.900 175.428 0.472 RESID 55 (E): CA 54.000 54.000 54.711 -0.711 RESID 55 (E): CB 31.700 31.700 32.030 -0.330 RESID 55 (E): H 8.860 8.860 8.335 0.525 RESID 56 (Y): N 127.500 127.500 122.488 5.012 RESID 56 (Y): HA 4.520 4.520 4.508 0.012 RESID 56 (Y): C 175.000 175.000 176.232 -1.232 RESID 56 (Y): CA 59.700 59.700 59.007 0.693 RESID 56 (Y): CB 40.200 40.200 40.908 -0.708 RESID 56 (Y): H 9.470 9.470 8.065 1.405 RESID 57 (V): N 119.200 119.200 119.763 -0.563 RESID 57 (V): HA 3.570 3.570 3.992 -0.422 RESID 57 (V): C 177.000 177.000 175.334 1.666 RESID 57 (V): CA 66.300 66.300 64.049 2.251 RESID 57 (V): CB 32.000 32.000 32.533 -0.533 RESID 57 (V): H 7.800 7.800 8.022 -0.222 RESID 58 (E): N 118.500 118.500 119.201 -0.701 RESID 58 (E): HA 4.780 4.780 4.605 0.175 RESID 58 (E): C 177.500 177.500 176.522 0.978 RESID 58 (E): CA 53.800 53.800 55.155 -1.355 RESID 58 (E): CB 30.500 30.500 30.834 -0.334 RESID 58 (E): H 9.530 9.530 8.073 1.457 RESID 59 (V): N 125.200 125.200 124.124 1.076 RESID 59 (V): HA 3.530 3.530 3.821 -0.291 RESID 59 (V): C 177.600 177.600 176.830 0.770 RESID 59 (V): CA 66.100 66.100 65.199 0.901 RESID 59 (V): CB 31.700 31.700 32.254 -0.554 RESID 59 (V): H 8.650 8.650 8.748 -0.098 RESID 60 (D): N 118.500 118.500 119.495 -0.995 RESID 60 (D): HA 4.220 4.220 4.491 -0.271 RESID 60 (D): C 178.300 178.300 177.858 0.442 RESID 60 (D): CA 57.600 57.600 57.402 0.198 RESID 60 (D): CB 40.500 40.500 40.468 0.032 RESID 60 (D): H 8.970 8.970 8.590 0.380 RESID 61 (D): N 119.900 119.900 120.062 -0.162 RESID 61 (D): HA 4.360 4.360 4.438 -0.078 RESID 61 (D): C 176.800 176.800 178.338 -1.538 RESID 61 (D): CA 56.900 56.900 57.349 -0.449 RESID 61 (D): CB 39.800 39.800 40.514 -0.714 RESID 61 (D): H 6.920 6.920 8.534 -1.614 RESID 62 (A): N 122.700 122.700 122.153 0.547 RESID 62 (A): HA 3.380 3.380 3.287 0.093 RESID 62 (A): C 171.600 171.600 179.296 -7.696 RESID 62 (A): CA 55.100 55.100 54.809 0.291 RESID 62 (A): CB 18.200 18.200 18.305 -0.105 RESID 62 (A): H 6.910 6.910 7.770 -0.860 RESID 63 (K): N 116.200 116.200 118.212 -2.012 RESID 63 (K): HA 4.190 4.190 3.919 0.271 RESID 63 (K): C 179.200 179.200 179.105 0.095 RESID 63 (K): CA 59.300 59.300 59.566 -0.266 RESID 63 (K): CB 32.600 32.600 32.091 0.509 RESID 63 (K): H 8.020 8.020 7.654 0.366 RESID 64 (H): N 117.400 117.400 117.159 0.241 RESID 64 (H): HA 4.310 4.310 4.342 -0.032 RESID 64 (H): CA 58.000 58.000 59.207 -1.207 RESID 64 (H): CB 29.100 29.100 30.131 -1.031 RESID 64 (H): H 7.460 7.460 7.525 -0.065 RESID 65 (A): N 123.700 123.700 122.424 1.276 RESID 65 (A): HA 2.170 2.170 4.348 -2.178 RESID 65 (A): C 178.700 178.700 179.542 -0.842 RESID 65 (A): CA 54.800 54.800 54.570 0.230 RESID 65 (A): CB 19.400 19.400 18.651 0.749 RESID 65 (A): H 8.190 8.190 7.729 0.461 RESID 66 (L): N 119.800 119.800 119.126 0.674 RESID 66 (L): HA 3.430 3.430 4.022 -0.592 RESID 66 (L): C 178.700 178.700 178.133 0.567 RESID 66 (L): CA 59.700 59.700 57.759 1.941 RESID 66 (L): CB 41.100 41.100 41.389 -0.289 RESID 66 (L): H 8.340 8.340 7.454 0.886 RESID 67 (Y): N 116.200 116.200 117.311 -1.111 RESID 67 (Y): HA 4.010 4.010 4.069 -0.059 RESID 67 (Y): C 177.700 177.700 178.281 -0.581 RESID 67 (Y): CA 60.500 60.500 61.757 -1.257 RESID 67 (Y): CB 38.100 38.100 38.861 -0.761 RESID 67 (Y): H 7.760 7.760 7.545 0.215 RESID 68 (N): N 113.900 113.900 117.771 -3.871 RESID 68 (N): HA 4.430 4.430 4.486 -0.056 RESID 68 (N): C 176.400 176.400 176.446 -0.046 RESID 68 (N): CA 55.600 55.600 55.685 -0.085 RESID 68 (N): CB 41.400 41.400 38.367 3.033 RESID 68 (N): H 7.480 7.480 7.776 -0.296 RESID 69 (M): N 114.900 114.900 116.966 -2.066 RESID 69 (M): HA 4.760 4.760 4.505 0.255 RESID 69 (M): C 177.000 177.000 176.601 0.399 RESID 69 (M): CA 53.500 53.500 53.925 -0.425 RESID 69 (M): CB 31.100 31.100 31.025 0.075 RESID 69 (M): H 8.310 8.310 7.922 0.388 RESID 70 (N): N 117.700 117.700 118.894 -1.194 RESID 70 (N): HA 4.370 4.370 4.594 -0.224 RESID 70 (N): C 176.400 176.400 175.412 0.988 RESID 70 (N): CA 56.100 56.100 55.371 0.729 RESID 70 (N): CB 38.700 38.700 38.244 0.456 RESID 70 (N): H 7.660 7.660 7.708 -0.048 RESID 71 (N): N 121.500 121.500 117.292 4.208 RESID 71 (N): HA 4.510 4.510 4.712 -0.202 RESID 71 (N): C 173.300 173.300 174.260 -0.960 RESID 71 (N): CA 55.800 55.800 52.581 3.220 RESID 71 (N): CB 38.200 38.200 38.290 -0.090 RESID 71 (N): H 8.600 8.600 8.130 0.470 RESID 72 (F): N 122.300 122.300 121.864 0.436 RESID 72 (F): HA 4.190 4.190 4.568 -0.378 RESID 72 (F): C 174.100 174.100 173.831 0.269 RESID 72 (F): CA 58.700 58.700 57.085 1.615 RESID 72 (F): CB 41.300 41.300 41.068 0.232 RESID 72 (F): H 7.870 7.870 7.506 0.364 RESID 73 (E): N 126.100 126.100 128.550 -2.450 RESID 73 (E): HA 4.230 4.230 4.614 -0.384 RESID 73 (E): C 173.000 173.000 174.442 -1.442 RESID 73 (E): CA 55.600 55.600 54.520 1.080 RESID 73 (E): CB 30.300 30.300 31.782 -1.482 RESID 73 (E): H 7.690 7.690 8.115 -0.425 RESID 74 (L): N 128.900 128.900 126.536 2.364 RESID 74 (L): HA 4.520 4.520 4.275 0.245 RESID 74 (L): C 175.500 175.500 176.303 -0.803 RESID 74 (L): CA 53.300 53.300 54.370 -1.070 RESID 74 (L): CB 44.600 44.600 42.777 1.823 RESID 74 (L): H 8.620 8.620 8.007 0.613 RESID 75 (N): N 126.800 126.800 121.694 5.106 RESID 75 (N): HA 4.210 4.210 4.456 -0.246 RESID 75 (N): C 175.600 175.600 175.779 -0.179 RESID 75 (N): CA 53.900 53.900 53.778 0.122 RESID 75 (N): CB 36.900 36.900 36.778 0.122 RESID 75 (N): H 9.520 9.520 9.096 0.424 RESID 76 (G): N 102.300 102.300 101.683 0.617 RESID 76 (G): C 173.600 173.600 173.571 0.029 RESID 76 (G): CA 45.300 45.300 45.545 -0.245 RESID 76 (G): H 8.500 8.500 8.659 -0.159 RESID 77 (K): N 120.800 120.800 118.164 2.636 RESID 77 (K): HA 4.570 4.570 4.451 0.119 RESID 77 (K): C 175.100 175.100 174.294 0.806 RESID 77 (K): CA 54.200 54.200 54.670 -0.470 RESID 77 (K): CB 34.500 34.500 35.282 -0.782 RESID 77 (K): H 7.580 7.580 7.240 0.340 RESID 78 (R): N 123.300 123.300 124.419 -1.119 RESID 78 (R): HA 4.480 4.480 4.426 0.054 RESID 78 (R): C 176.600 176.600 175.920 0.680 RESID 78 (R): CA 55.300 55.300 55.108 0.192 RESID 78 (R): CB 30.300 30.300 31.115 -0.815 RESID 78 (R): H 8.580 8.580 8.348 0.232 RESID 79 (I): N 120.100 120.100 123.305 -3.205 RESID 79 (I): HA 4.700 4.700 4.348 0.352 RESID 79 (I): C 175.200 175.200 175.050 0.150 RESID 79 (I): CA 60.000 60.000 60.251 -0.251 RESID 79 (I): CB 39.400 39.400 38.941 0.459 RESID 79 (I): H 8.450 8.450 8.301 0.149 RESID 80 (H): N 119.900 119.900 125.146 -5.246 RESID 80 (H): HA 5.190 5.190 4.595 0.595 RESID 80 (H): C 173.600 173.600 174.697 -1.097 RESID 80 (H): CA 53.800 53.800 55.671 -1.871 RESID 80 (H): CB 31.300 31.300 30.170 1.130 RESID 80 (H): H 8.580 8.580 8.510 0.070 RESID 81 (V): N 123.800 123.800 126.058 -2.258 RESID 81 (V): HA 5.280 5.280 4.348 0.932 RESID 81 (V): C 173.600 173.600 174.942 -1.342 RESID 81 (V): CA 60.200 60.200 61.459 -1.259 RESID 81 (V): CB 35.000 35.000 32.381 2.619 RESID 81 (V): H 8.650 8.650 8.367 0.283 RESID 82 (N): N 121.100 121.100 123.398 -2.298 RESID 82 (N): HA 4.750 4.750 5.166 -0.416 RESID 82 (N): C 174.000 174.000 173.500 0.500 RESID 82 (N): CA 51.900 51.900 51.915 -0.015 RESID 82 (N): CB 42.900 42.900 42.361 0.539 RESID 82 (N): H 8.890 8.890 8.314 0.576 RESID 83 (Y): N 120.400 120.400 120.456 -0.056 RESID 83 (Y): HA 4.800 4.800 4.793 0.007 RESID 83 (Y): C 177.100 177.100 174.947 2.153 RESID 83 (Y): CA 59.400 59.400 58.320 1.080 RESID 83 (Y): CB 38.700 38.700 39.776 -1.076 RESID 83 (Y): H 8.480 8.480 8.654 -0.174 RESID 84 (S): N 118.000 118.000 115.858 2.142 RESID 84 (S): HA 4.520 4.520 4.561 -0.041 RESID 84 (S): C 174.100 174.100 172.131 1.969 RESID 84 (S): CA 57.700 57.700 56.541 1.159 RESID 84 (S): CB 64.300 64.300 65.518 -1.218 RESID 84 (S): H 9.040 9.040 7.135 1.905 RESID 85 (K): N 125.300 125.300 120.308 4.992 RESID 85 (K): HA 4.440 4.440 4.383 0.057 RESID 85 (K): C 175.600 175.600 175.238 0.362 RESID 85 (K): CA 56.300 56.300 55.803 0.497 RESID 85 (K): CB 33.700 33.700 32.654 1.046 RESID 85 (K): H 8.410 8.410 8.170 0.240 N HA C CA CB H RESID 0 (H): -0.185 -0.234 0.500 0.397 0.115 0.348 RESID 1 (M): -2.298 -0.150 0.320 1.336 -0.522 -0.212 RESID 2 (S): 0.933 -0.317 0.623 0.220 -0.047 0.116 RESID 3 (D): -0.653 -0.130 0.478 0.072 -0.364 -0.398 RESID 4 (N): 1.622 -0.068 1.541 1.158 -0.640 0.636 RESID 5 (N): 0.258 -0.146 -0.768 0.362 0.305 -0.228 RESID 6 (A): 1.804 -1.019 0.749 -0.462 1.613 0.138 RESID 7 (T): -5.605 -0.031 -3.740 -1.625 0.543 -1.508 RESID 8 (D): -8.997 0.156 -0.485 -2.289 -0.481 -0.558 RESID 9 (I): -0.851 -0.121 0.299 0.332 -0.315 0.465 RESID 10 (L): -1.425 0.032 0.937 -0.950 -2.233 1.187 RESID 11 (F): -2.758 -0.161 -0.605 -0.955 -0.109 0.716 RESID 12 (V): 2.785 0.238 -0.654 0.059 -2.235 0.439 RESID 13 (G): 0.575 ----- 0.128 -0.211 ----- 0.727 RESID 14 (G): 0.409 ----- 1.661 0.972 ----- -0.084 RESID 15 (I): -11.547 -0.140 0.316 1.410 -1.760 -1.198 RESID 16 (D): 0.451 0.062 0.278 -0.567 -0.278 -0.388 RESID 17 (E): -1.769 -0.104 0.245 0.960 0.567 0.091 RESID 18 (T): -4.056 -0.255 0.659 1.536 0.656 0.984 RESID 19 (I): 4.944 -0.448 -0.259 0.924 -2.740 -0.300 RESID 20 (D): 3.217 -0.129 -1.144 -1.722 -0.130 -0.329 RESID 21 (E): -3.605 -0.364 -0.168 0.809 -0.599 0.264 RESID 22 (K): 1.684 -0.157 -0.320 0.820 0.188 -0.344 RESID 23 (S): -2.225 0.048 1.507 0.101 0.264 0.169 RESID 24 (L): -2.133 0.026 -0.041 0.413 0.624 0.337 RESID 25 (Y): 2.793 -0.401 1.367 1.345 -0.341 1.358 RESID 26 (D): 1.306 -0.217 -0.552 0.192 -1.304 0.750 RESID 27 (I): -3.625 0.091 -0.362 -1.357 0.631 -0.264 RESID 28 (F): 1.076 -0.104 3.336 3.352 -1.513 0.550 RESID 29 (S): 7.659 -0.263 0.129 2.080 -1.301 1.385 RESID 30 (S): -1.275 -0.387 -0.541 -0.338 -0.721 -0.707 RESID 31 (F): -6.278 -0.288 -2.282 -0.464 -1.006 -0.858 RESID 32 (G): -2.330 ----- -1.234 -0.269 ----- -0.324 RESID 33 (D): -9.665 0.031 2.177 -0.137 -1.807 -0.151 RESID 34 (I): 7.353 -0.233 0.205 2.234 0.944 0.524 RESID 35 (R): 2.909 0.004 -0.660 -1.039 0.628 0.945 RESID 36 (N): 0.384 -0.110 -0.882 0.311 1.944 -0.577 RESID 37 (I): 0.244 0.329 -1.217 -0.331 0.887 -0.470 RESID 38 (E): -2.065 -0.021 0.510 -0.943 2.252 0.287 RESID 39 (V): -0.766 ----- ----- -0.287 -0.365 0.540 RESID 40 (P): ----- -0.101 1.066 0.278 0.313 ----- RESID 41 (L): -2.768 -0.227 2.099 -0.447 -1.576 0.399 RESID 42 (N): -1.246 -0.430 0.582 0.695 -0.814 0.365 RESID 43 (M): 0.693 -0.056 1.353 0.048 -0.517 0.145 RESID 44 (T): 0.981 -0.067 0.262 0.552 -0.376 0.645 RESID 45 (T): -4.898 -0.285 2.794 0.657 0.231 -0.160 RESID 46 (K): -6.106 -0.188 0.863 0.199 -2.686 0.512 RESID 47 (K): -4.797 0.096 -0.471 0.019 0.345 -0.491 RESID 48 (N): -3.085 -0.202 -1.576 1.012 -1.432 -0.056 RESID 49 (R): 0.126 0.385 0.977 -0.920 4.510 0.132 RESID 50 (G): 1.927 ----- 0.310 0.320 ----- 0.141 RESID 51 (F): -2.186 0.630 -0.367 -0.756 1.833 -0.421 RESID 52 (A): -4.615 0.304 -0.628 -0.355 2.619 0.825 RESID 53 (F): -4.198 0.725 0.399 0.686 0.885 0.731 RESID 54 (V): 0.734 -0.157 -1.047 0.127 -0.439 0.584 RESID 55 (E): 0.686 0.435 0.472 -0.711 -0.330 0.525 RESID 56 (Y): 5.012 0.012 -1.232 0.693 -0.708 1.405 RESID 57 (V): -0.563 -0.422 1.666 2.251 -0.533 -0.222 RESID 58 (E): -0.701 0.175 0.978 -1.355 -0.334 1.457 RESID 59 (V): 1.076 -0.291 0.770 0.901 -0.554 -0.098 RESID 60 (D): -0.995 -0.271 0.442 0.198 0.032 0.380 RESID 61 (D): -0.162 -0.078 -1.538 -0.449 -0.714 -1.614 RESID 62 (A): 0.547 0.093 -7.696 0.291 -0.105 -0.860 RESID 63 (K): -2.012 0.271 0.095 -0.266 0.509 0.366 RESID 64 (H): 0.241 -0.032 ----- -1.207 -1.031 -0.065 RESID 65 (A): 1.276 -2.178 -0.842 0.230 0.749 0.461 RESID 66 (L): 0.674 -0.592 0.567 1.941 -0.289 0.886 RESID 67 (Y): -1.111 -0.059 -0.581 -1.257 -0.761 0.215 RESID 68 (N): -3.871 -0.056 -0.046 -0.085 3.033 -0.296 RESID 69 (M): -2.066 0.255 0.399 -0.425 0.075 0.388 RESID 70 (N): -1.194 -0.224 0.988 0.729 0.456 -0.048 RESID 71 (N): 4.208 -0.202 -0.960 3.220 -0.090 0.470 RESID 72 (F): 0.436 -0.378 0.269 1.615 0.232 0.364 RESID 73 (E): -2.450 -0.384 -1.442 1.080 -1.482 -0.425 RESID 74 (L): 2.364 0.245 -0.803 -1.070 1.823 0.613 RESID 75 (N): 5.106 -0.246 -0.179 0.122 0.122 0.424 RESID 76 (G): 0.617 ----- 0.029 -0.245 ----- -0.159 RESID 77 (K): 2.636 0.119 0.806 -0.470 -0.782 0.340 RESID 78 (R): -1.119 0.054 0.680 0.192 -0.815 0.232 RESID 79 (I): -3.205 0.352 0.150 -0.251 0.459 0.149 RESID 80 (H): -5.246 0.595 -1.097 -1.871 1.130 0.070 RESID 81 (V): -2.258 0.932 -1.342 -1.259 2.619 0.283 RESID 82 (N): -2.298 -0.416 0.500 -0.015 0.539 0.576 RESID 83 (Y): -0.056 0.007 2.153 1.080 -1.076 -0.174 RESID 84 (S): 2.142 -0.041 1.969 1.159 -1.218 1.905 RESID 85 (K): 4.992 0.057 0.362 0.497 1.046 0.240 DATA CS_STAT_INFO N RMS: 3.407 ppm Count: 86 Average Difference: 0.686 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 91 Average Difference: 0.068 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 85 Average Difference: -0.030 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 87 Average Difference: -0.168 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 82 Average Difference: 0.054 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 86 Average Difference: -0.180 +/- 0.619 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 115.591 0.009 RESID -1 (S): HA 4.410 4.410 4.467 -0.057 RESID -1 (S): C 172.000 172.000 173.543 -1.543 RESID -1 (S): CA 58.200 58.200 57.731 0.469 RESID -1 (S): CB 63.900 63.900 65.466 -1.566 RESID -1 (S): H 8.670 8.670 8.372 0.298 RESID 0 (H): N 121.200 121.200 118.792 2.408 RESID 0 (H): HA 4.590 4.590 4.352 0.238 RESID 0 (H): C 174.800 174.800 173.987 0.813 RESID 0 (H): CA 56.100 56.100 56.571 -0.471 RESID 0 (H): CB 29.900 29.900 29.400 0.500 RESID 0 (H): H 8.730 8.730 8.531 0.199 RESID 1 (M): N 121.800 121.800 121.308 0.492 RESID 1 (M): HA 4.370 4.370 4.624 -0.254 RESID 1 (M): C 176.300 176.300 176.802 -0.502 RESID 1 (M): CA 55.700 55.700 55.745 -0.045 RESID 1 (M): CB 32.800 32.800 33.824 -1.024 RESID 1 (M): H 8.450 8.450 8.253 0.197 RESID 2 (S): N 116.700 116.700 115.429 1.271 RESID 2 (S): HA 4.370 4.370 4.662 -0.292 RESID 2 (S): C 174.200 174.200 173.739 0.461 RESID 2 (S): CA 58.400 58.400 58.367 0.033 RESID 2 (S): CB 63.800 63.800 63.529 0.271 RESID 2 (S): H 8.410 8.410 8.022 0.388 RESID 3 (D): N 122.100 122.100 125.945 -3.845 RESID 3 (D): HA 4.550 4.550 4.786 -0.236 RESID 3 (D): C 176.100 176.100 175.062 1.038 RESID 3 (D): CA 54.500 54.500 54.171 0.329 RESID 3 (D): CB 41.200 41.200 41.318 -0.118 RESID 3 (D): H 8.340 8.340 8.964 -0.624 RESID 4 (N): N 119.100 119.100 115.175 3.925 RESID 4 (N): HA 4.580 4.580 4.707 -0.127 RESID 4 (N): C 174.900 174.900 173.983 0.917 RESID 4 (N): CA 53.700 53.700 52.829 0.871 RESID 4 (N): CB 38.900 38.900 39.085 -0.185 RESID 4 (N): H 8.420 8.420 7.725 0.695 RESID 5 (N): N 118.400 118.400 116.524 1.876 RESID 5 (N): HA 4.540 4.540 4.683 -0.143 RESID 5 (N): C 173.900 173.900 174.780 -0.880 RESID 5 (N): CA 53.200 53.200 52.670 0.530 RESID 5 (N): CB 38.700 38.700 38.749 -0.049 RESID 5 (N): H 8.340 8.340 8.436 -0.096 RESID 6 (A): N 122.100 122.100 120.703 1.397 RESID 6 (A): HA 2.740 2.740 3.817 -1.077 RESID 6 (A): C 177.000 177.000 176.520 0.480 RESID 6 (A): CA 52.300 52.300 52.462 -0.162 RESID 6 (A): CB 20.000 20.000 18.639 1.361 RESID 6 (A): H 7.590 7.590 7.571 0.019 RESID 7 (T): N 112.700 112.700 116.506 -3.806 RESID 7 (T): HA 4.390 4.390 4.344 0.046 RESID 7 (T): C 171.700 171.700 175.268 -3.568 RESID 7 (T): CA 59.800 59.800 61.178 -1.378 RESID 7 (T): CB 70.600 70.600 70.076 0.524 RESID 7 (T): H 6.840 6.840 7.825 -0.985 RESID 8 (D): N 114.600 114.600 122.533 -7.933 RESID 8 (D): HA 4.490 4.490 4.259 0.231 RESID 8 (D): C 174.300 174.300 174.410 -0.110 RESID 8 (D): CA 53.500 53.500 55.759 -2.259 RESID 8 (D): CB 39.800 39.800 39.982 -0.182 RESID 8 (D): H 8.170 8.170 8.751 -0.581 RESID 9 (I): N 117.800 117.800 118.260 -0.460 RESID 9 (I): HA 4.810 4.810 4.299 0.511 RESID 9 (I): C 174.700 174.700 174.143 0.557 RESID 9 (I): CA 60.600 60.600 60.585 0.015 RESID 9 (I): CB 40.300 40.300 40.212 0.088 RESID 9 (I): H 7.890 7.890 7.438 0.452 RESID 10 (L): N 125.300 125.300 127.249 -1.949 RESID 10 (L): HA 4.960 4.960 4.896 0.064 RESID 10 (L): C 176.100 176.100 175.315 0.785 RESID 10 (L): CA 52.900 52.900 54.160 -1.260 RESID 10 (L): CB 43.100 43.100 44.477 -1.377 RESID 10 (L): H 9.370 9.370 8.294 1.076 RESID 11 (F): N 124.300 124.300 127.042 -2.742 RESID 11 (F): HA 4.670 4.670 4.839 -0.169 RESID 11 (F): C 173.400 173.400 174.257 -0.857 RESID 11 (F): CA 57.000 57.000 58.007 -1.006 RESID 11 (F): CB 40.700 40.700 40.779 -0.079 RESID 11 (F): H 9.310 9.310 8.717 0.593 RESID 12 (V): N 128.300 128.300 125.421 2.879 RESID 12 (V): HA 4.420 4.420 4.220 0.200 RESID 12 (V): C 173.900 173.900 174.392 -0.492 RESID 12 (V): CA 60.200 60.200 60.087 0.113 RESID 12 (V): CB 33.100 33.100 35.739 -2.639 RESID 12 (V): H 8.380 8.380 7.734 0.646 RESID 13 (G): N 111.800 111.800 110.377 1.423 RESID 13 (G): C 173.800 173.800 173.833 -0.033 RESID 13 (G): CA 43.400 43.400 43.600 -0.200 RESID 13 (G): H 9.150 9.150 8.416 0.734 RESID 14 (G): N 107.600 107.600 107.166 0.434 RESID 14 (G): C 175.400 175.400 173.641 1.759 RESID 14 (G): CA 45.800 45.800 45.063 0.737 RESID 14 (G): H 8.260 8.260 8.411 -0.151 RESID 15 (I): N 111.100 111.100 122.004 -10.904 RESID 15 (I): HA 4.040 4.040 4.196 -0.156 RESID 15 (I): C 175.500 175.500 175.124 0.376 RESID 15 (I): CA 60.500 60.500 58.981 1.519 RESID 15 (I): CB 38.500 38.500 40.495 -1.995 RESID 15 (I): H 6.930 6.930 7.906 -0.976 RESID 16 (D): N 122.800 122.800 122.148 0.652 RESID 16 (D): HA 4.580 4.580 4.466 0.114 RESID 16 (D): C 177.200 177.200 176.849 0.351 RESID 16 (D): CA 53.700 53.700 54.505 -0.805 RESID 16 (D): CB 42.500 42.500 42.542 -0.042 RESID 16 (D): H 8.320 8.320 8.720 -0.400 RESID 17 (E): N 119.600 119.600 120.065 -0.465 RESID 17 (E): HA 4.140 4.140 4.190 -0.050 RESID 17 (E): C 176.800 176.800 176.301 0.499 RESID 17 (E): CA 58.600 58.600 56.919 1.681 RESID 17 (E): CB 29.800 29.800 28.725 1.075 RESID 17 (E): H 8.830 8.830 8.789 0.041 RESID 18 (T): N 111.300 111.300 114.973 -3.673 RESID 18 (T): HA 4.250 4.250 4.591 -0.341 RESID 18 (T): C 175.200 175.200 174.121 1.079 RESID 18 (T): CA 62.600 62.600 61.798 0.802 RESID 18 (T): CB 69.600 69.600 69.570 0.030 RESID 18 (T): H 8.740 8.740 7.804 0.936 RESID 19 (I): N 123.300 123.300 118.059 5.241 RESID 19 (I): HA 3.880 3.880 4.397 -0.517 RESID 19 (I): C 174.300 174.300 174.485 -0.185 RESID 19 (I): CA 59.900 59.900 58.938 0.963 RESID 19 (I): CB 35.600 35.600 39.029 -3.429 RESID 19 (I): H 7.220 7.220 7.440 -0.220 RESID 20 (D): N 125.600 125.600 122.342 3.258 RESID 20 (D): HA 4.640 4.640 4.787 -0.147 RESID 20 (D): C 175.300 175.300 176.260 -0.960 RESID 20 (D): CA 51.500 51.500 52.661 -1.161 RESID 20 (D): CB 43.000 43.000 43.701 -0.701 RESID 20 (D): H 7.790 7.790 7.964 -0.174 RESID 21 (E): N 118.400 118.400 121.689 -3.289 RESID 21 (E): HA 3.630 3.630 3.916 -0.286 RESID 21 (E): C 177.900 177.900 178.266 -0.366 RESID 21 (E): CA 60.900 60.900 60.265 0.635 RESID 21 (E): CB 29.200 29.200 29.829 -0.629 RESID 21 (E): H 9.220 9.220 8.958 0.262 RESID 22 (K): N 119.700 119.700 117.425 2.275 RESID 22 (K): HA 4.060 4.060 4.196 -0.136 RESID 22 (K): C 178.500 178.500 178.936 -0.436 RESID 22 (K): CA 59.300 59.300 58.772 0.528 RESID 22 (K): CB 31.800 31.800 31.669 0.131 RESID 22 (K): H 8.040 8.040 8.435 -0.395 RESID 23 (S): N 114.900 114.900 115.960 -1.060 RESID 23 (S): HA 4.300 4.300 4.296 0.004 RESID 23 (S): C 177.600 177.600 176.267 1.333 RESID 23 (S): CA 61.800 61.800 61.023 0.777 RESID 23 (S): CB 62.900 62.900 62.796 0.104 RESID 23 (S): H 8.240 8.240 8.161 0.079 RESID 24 (L): N 118.800 118.800 121.670 -2.870 RESID 24 (L): HA 4.180 4.180 4.255 -0.075 RESID 24 (L): C 178.700 178.700 178.850 -0.150 RESID 24 (L): CA 57.300 57.300 56.779 0.521 RESID 24 (L): CB 42.100 42.100 41.407 0.693 RESID 24 (L): H 7.750 7.750 7.605 0.145 RESID 25 (Y): N 123.200 123.200 120.928 2.272 RESID 25 (Y): HA 3.630 3.630 4.056 -0.426 RESID 25 (Y): C 178.600 178.600 177.135 1.465 RESID 25 (Y): CA 63.200 63.200 61.087 2.113 RESID 25 (Y): CB 38.200 38.200 38.455 -0.255 RESID 25 (Y): H 8.970 8.970 7.512 1.458 RESID 26 (D): N 119.800 119.800 119.818 -0.018 RESID 26 (D): HA 4.270 4.270 4.399 -0.129 RESID 26 (D): C 177.900 177.900 179.077 -1.177 RESID 26 (D): CA 57.700 57.700 57.415 0.285 RESID 26 (D): CB 40.000 40.000 41.137 -1.137 RESID 26 (D): H 8.510 8.510 7.697 0.813 RESID 27 (I): N 114.700 114.700 118.866 -4.166 RESID 27 (I): HA 3.960 3.960 3.861 0.099 RESID 27 (I): C 177.700 177.700 178.060 -0.360 RESID 27 (I): CA 63.300 63.300 64.485 -1.185 RESID 27 (I): CB 39.000 39.000 38.230 0.770 RESID 27 (I): H 7.320 7.320 7.622 -0.302 RESID 28 (F): N 116.900 116.900 115.275 1.625 RESID 28 (F): HA 4.370 4.370 4.612 -0.242 RESID 28 (F): C 179.900 179.900 176.439 3.461 RESID 28 (F): CA 62.300 62.300 58.560 3.740 RESID 28 (F): CB 37.300 37.300 39.430 -2.130 RESID 28 (F): H 8.650 8.650 7.948 0.702 RESID 29 (S): N 120.100 120.100 114.010 6.090 RESID 29 (S): HA 4.410 4.410 4.791 -0.381 RESID 29 (S): C 175.600 175.600 175.695 -0.095 RESID 29 (S): CA 61.300 61.300 59.551 1.749 RESID 29 (S): CB 62.200 62.200 63.048 -0.848 RESID 29 (S): H 8.880 8.880 7.784 1.096 RESID 30 (S): N 116.200 116.200 117.142 -0.942 RESID 30 (S): HA 3.940 3.940 4.364 -0.424 RESID 30 (S): C 174.900 174.900 175.714 -0.814 RESID 30 (S): CA 60.400 60.400 60.730 -0.330 RESID 30 (S): CB 62.400 62.400 63.151 -0.751 RESID 30 (S): H 7.270 7.270 7.904 -0.634 RESID 31 (F): N 115.600 115.600 121.129 -5.529 RESID 31 (F): HA 4.280 4.280 4.623 -0.343 RESID 31 (F): C 174.100 174.100 176.433 -2.333 RESID 31 (F): CA 58.900 58.900 58.920 -0.020 RESID 31 (F): CB 39.300 39.300 40.326 -1.026 RESID 31 (F): H 6.980 6.980 7.761 -0.781 RESID 32 (G): N 104.900 104.900 107.696 -2.796 RESID 32 (G): C 171.600 171.600 172.843 -1.243 RESID 32 (G): CA 44.300 44.300 44.409 -0.109 RESID 32 (G): H 7.300 7.300 7.724 -0.424 RESID 33 (D): N 116.100 116.100 127.104 -11.004 RESID 33 (D): HA 4.510 4.510 4.563 -0.053 RESID 33 (D): C 176.800 176.800 174.744 2.056 RESID 33 (D): CA 55.400 55.400 54.936 0.464 RESID 33 (D): CB 40.600 40.600 41.880 -1.280 RESID 33 (D): H 8.120 8.120 8.452 -0.332 RESID 34 (I): N 126.400 126.400 119.434 6.966 RESID 34 (I): HA 3.850 3.850 4.157 -0.307 RESID 34 (I): C 176.200 176.200 176.466 -0.266 RESID 34 (I): CA 60.200 60.200 58.148 2.052 RESID 34 (I): CB 39.900 39.900 39.364 0.536 RESID 34 (I): H 8.670 8.670 8.164 0.506 RESID 35 (R): N 128.900 128.900 125.120 3.780 RESID 35 (R): HA 4.160 4.160 4.216 -0.056 RESID 35 (R): C 175.600 175.600 176.212 -0.612 RESID 35 (R): CA 57.500 57.500 58.028 -0.528 RESID 35 (R): CB 31.700 31.700 31.071 0.629 RESID 35 (R): H 9.320 9.320 8.315 1.005 RESID 36 (N): N 114.300 114.300 115.162 -0.862 RESID 36 (N): HA 4.710 4.710 4.804 -0.094 RESID 36 (N): C 172.000 172.000 172.895 -0.895 RESID 36 (N): CA 53.500 53.500 53.517 -0.017 RESID 36 (N): CB 42.600 42.600 40.755 1.845 RESID 36 (N): H 7.620 7.620 8.240 -0.620 RESID 37 (I): N 122.700 122.700 123.611 -0.911 RESID 37 (I): HA 4.770 4.770 4.513 0.257 RESID 37 (I): C 173.300 173.300 174.805 -1.505 RESID 37 (I): CA 60.600 60.600 60.765 -0.165 RESID 37 (I): CB 41.200 41.200 39.939 1.261 RESID 37 (I): H 8.030 8.030 8.472 -0.442 RESID 38 (E): N 126.700 126.700 128.608 -1.908 RESID 38 (E): HA 4.660 4.660 4.642 0.018 RESID 38 (E): C 174.800 174.800 174.157 0.643 RESID 38 (E): CA 54.400 54.400 55.462 -1.062 RESID 38 (E): CB 33.400 33.400 31.212 2.188 RESID 38 (E): H 8.870 8.870 8.586 0.284 RESID 39 (V): N 126.400 126.400 127.203 -0.803 RESID 39 (V): CA 58.700 58.700 59.040 -0.340 RESID 39 (V): CB 32.600 32.600 33.302 -0.702 RESID 39 (V): H 8.970 8.970 8.424 0.546 RESID 40 (P): HA 4.230 4.230 4.326 -0.096 RESID 40 (P): C 176.300 176.300 175.289 1.011 RESID 40 (P): CA 63.300 63.300 63.068 0.232 RESID 40 (P): CB 32.500 32.500 31.862 0.638 RESID 41 (L): N 120.700 120.700 125.177 -4.477 RESID 41 (L): HA 4.520 4.520 4.579 -0.059 RESID 41 (L): C 177.900 177.900 176.078 1.822 RESID 41 (L): CA 53.100 53.100 52.585 0.515 RESID 41 (L): CB 44.300 44.300 43.649 0.651 RESID 41 (L): H 8.520 8.520 8.266 0.254 RESID 42 (N): N 121.400 121.400 123.356 -1.956 RESID 42 (N): HA 4.560 4.560 4.770 -0.210 RESID 42 (N): C 176.700 176.700 176.234 0.466 RESID 42 (N): CA 52.900 52.900 52.957 -0.057 RESID 42 (N): CB 39.000 39.000 40.036 -1.036 RESID 42 (N): H 8.740 8.740 8.227 0.513 RESID 43 (M): N 125.500 125.500 124.935 0.565 RESID 43 (M): HA 4.210 4.210 4.432 -0.222 RESID 43 (M): C 177.200 177.200 177.019 0.181 RESID 43 (M): CA 57.100 57.100 57.264 -0.164 RESID 43 (M): CB 31.600 31.600 32.274 -0.674 RESID 43 (M): H 9.080 9.080 8.983 0.097 RESID 44 (T): N 114.400 114.400 115.003 -0.603 RESID 44 (T): HA 4.160 4.160 4.307 -0.147 RESID 44 (T): C 175.900 175.900 176.102 -0.202 RESID 44 (T): CA 65.200 65.200 65.295 -0.095 RESID 44 (T): CB 68.700 68.700 69.213 -0.513 RESID 44 (T): H 8.590 8.590 8.060 0.530 RESID 45 (T): N 110.300 110.300 114.381 -4.081 RESID 45 (T): HA 4.160 4.160 4.422 -0.262 RESID 45 (T): C 175.500 175.500 172.953 2.547 RESID 45 (T): CA 62.000 62.000 61.382 0.618 RESID 45 (T): CB 70.000 70.000 69.473 0.527 RESID 45 (T): H 7.610 7.610 7.595 0.015 RESID 46 (K): N 115.700 115.700 120.439 -4.739 RESID 46 (K): HA 3.720 3.720 3.946 -0.226 RESID 46 (K): C 174.600 174.600 173.974 0.626 RESID 46 (K): CA 57.600 57.600 57.326 0.274 RESID 46 (K): CB 28.900 28.900 30.552 -1.651 RESID 46 (K): H 8.460 8.460 7.996 0.464 RESID 47 (K): N 117.100 117.100 119.430 -2.330 RESID 47 (K): HA 4.680 4.680 4.582 0.098 RESID 47 (K): C 176.300 176.300 176.833 -0.533 RESID 47 (K): CA 54.000 54.000 53.658 0.342 RESID 47 (K): CB 35.100 35.100 34.495 0.605 RESID 47 (K): H 7.610 7.610 7.587 0.023 RESID 48 (N): N 117.700 117.700 120.671 -2.971 RESID 48 (N): HA 4.700 4.700 4.858 -0.158 RESID 48 (N): C 174.000 174.000 175.625 -1.625 RESID 48 (N): CA 53.600 53.600 52.898 0.702 RESID 48 (N): CB 37.700 37.700 38.970 -1.270 RESID 48 (N): H 8.740 8.740 8.814 -0.074 RESID 49 (R): N 116.800 116.800 116.060 0.740 RESID 49 (R): HA 4.350 4.350 3.945 0.405 RESID 49 (R): C 177.500 177.500 176.530 0.970 RESID 49 (R): CA 55.600 55.600 56.520 -0.920 RESID 49 (R): CB 31.600 31.600 27.095 4.505 RESID 49 (R): H 8.530 8.530 8.351 0.179 RESID 50 (G): N 108.300 108.300 106.407 1.893 RESID 50 (G): C 173.500 173.500 173.277 0.223 RESID 50 (G): CA 45.800 45.800 45.549 0.251 RESID 50 (G): H 8.900 8.900 8.684 0.216 RESID 51 (F): N 113.900 113.900 116.115 -2.215 RESID 51 (F): HA 5.470 5.470 4.751 0.719 RESID 51 (F): C 172.000 172.000 172.358 -0.358 RESID 51 (F): CA 55.000 55.000 55.622 -0.622 RESID 51 (F): CB 42.700 42.700 40.656 2.044 RESID 51 (F): H 6.910 6.910 7.305 -0.395 RESID 52 (A): N 120.500 120.500 124.305 -3.805 RESID 52 (A): HA 4.630 4.630 4.318 0.312 RESID 52 (A): C 173.900 173.900 174.490 -0.590 RESID 52 (A): CA 50.200 50.200 50.543 -0.343 RESID 52 (A): CB 25.100 25.100 22.449 2.651 RESID 52 (A): H 8.810 8.810 7.932 0.878 RESID 53 (F): N 115.000 115.000 119.165 -4.165 RESID 53 (F): HA 5.660 5.660 4.875 0.785 RESID 53 (F): C 175.600 175.600 174.820 0.780 RESID 53 (F): CA 56.200 56.200 55.542 0.658 RESID 53 (F): CB 42.400 42.400 41.656 0.744 RESID 53 (F): H 8.730 8.730 8.156 0.574 RESID 54 (V): N 122.300 122.300 121.438 0.862 RESID 54 (V): HA 4.100 4.100 4.317 -0.217 RESID 54 (V): C 173.000 173.000 174.028 -1.028 RESID 54 (V): CA 61.700 61.700 61.506 0.194 RESID 54 (V): CB 34.400 34.400 34.892 -0.492 RESID 54 (V): H 9.060 9.060 8.508 0.552 RESID 55 (E): N 127.300 127.300 128.250 -0.950 RESID 55 (E): HA 5.160 5.160 4.711 0.449 RESID 55 (E): C 175.900 175.900 175.540 0.360 RESID 55 (E): CA 54.000 54.000 55.053 -1.053 RESID 55 (E): CB 31.700 31.700 31.794 -0.094 RESID 55 (E): H 8.860 8.860 8.306 0.554 RESID 56 (Y): N 127.500 127.500 124.749 2.751 RESID 56 (Y): HA 4.520 4.520 4.389 0.131 RESID 56 (Y): C 175.000 175.000 177.009 -2.009 RESID 56 (Y): CA 59.700 59.700 58.648 1.052 RESID 56 (Y): CB 40.200 40.200 39.237 0.963 RESID 56 (Y): H 9.470 9.470 9.012 0.458 RESID 57 (V): N 119.200 119.200 120.825 -1.625 RESID 57 (V): HA 3.570 3.570 3.885 -0.315 RESID 57 (V): C 177.000 177.000 176.269 0.731 RESID 57 (V): CA 66.300 66.300 65.045 1.255 RESID 57 (V): CB 32.000 32.000 32.033 -0.033 RESID 57 (V): H 7.800 7.800 7.933 -0.133 RESID 58 (E): N 118.500 118.500 116.793 1.707 RESID 58 (E): HA 4.780 4.780 4.636 0.144 RESID 58 (E): C 177.500 177.500 177.324 0.176 RESID 58 (E): CA 53.800 53.800 55.441 -1.641 RESID 58 (E): CB 30.500 30.500 31.433 -0.933 RESID 58 (E): H 9.530 9.530 8.081 1.449 RESID 59 (V): N 125.200 125.200 122.642 2.558 RESID 59 (V): HA 3.530 3.530 3.977 -0.447 RESID 59 (V): C 177.600 177.600 176.696 0.904 RESID 59 (V): CA 66.100 66.100 64.957 1.143 RESID 59 (V): CB 31.700 31.700 32.698 -0.998 RESID 59 (V): H 8.650 8.650 8.610 0.040 RESID 60 (D): N 118.500 118.500 120.758 -2.258 RESID 60 (D): HA 4.220 4.220 4.366 -0.146 RESID 60 (D): C 178.300 178.300 177.467 0.833 RESID 60 (D): CA 57.600 57.600 57.638 -0.038 RESID 60 (D): CB 40.500 40.500 40.840 -0.340 RESID 60 (D): H 8.970 8.970 8.633 0.337 RESID 61 (D): N 119.900 119.900 119.531 0.369 RESID 61 (D): HA 4.360 4.360 4.490 -0.130 RESID 61 (D): C 176.800 176.800 178.181 -1.381 RESID 61 (D): CA 56.900 56.900 57.151 -0.251 RESID 61 (D): CB 39.800 39.800 40.472 -0.672 RESID 61 (D): H 6.920 6.920 8.644 -1.724 RESID 62 (A): N 122.700 122.700 122.302 0.398 RESID 62 (A): HA 3.380 3.380 3.425 -0.045 RESID 62 (A): C 171.600 171.600 179.432 -7.832 RESID 62 (A): CA 55.100 55.100 54.921 0.179 RESID 62 (A): CB 18.200 18.200 18.271 -0.071 RESID 62 (A): H 6.910 6.910 7.659 -0.749 RESID 63 (K): N 116.200 116.200 118.690 -2.490 RESID 63 (K): HA 4.190 4.190 3.955 0.235 RESID 63 (K): C 179.200 179.200 179.183 0.017 RESID 63 (K): CA 59.300 59.300 59.356 -0.056 RESID 63 (K): CB 32.600 32.600 31.787 0.813 RESID 63 (K): H 8.020 8.020 7.868 0.152 RESID 64 (H): N 117.400 117.400 117.491 -0.091 RESID 64 (H): HA 4.310 4.310 4.422 -0.112 RESID 64 (H): CA 58.000 58.000 58.606 -0.606 RESID 64 (H): CB 29.100 29.100 29.993 -0.893 RESID 64 (H): H 7.460 7.460 7.490 -0.030 RESID 65 (A): N 123.700 123.700 122.192 1.508 RESID 65 (A): HA 2.170 2.170 3.961 -1.791 RESID 65 (A): C 178.700 178.700 178.806 -0.106 RESID 65 (A): CA 54.800 54.800 54.735 0.065 RESID 65 (A): CB 19.400 19.400 18.544 0.856 RESID 65 (A): H 8.190 8.190 7.621 0.569 RESID 66 (L): N 119.800 119.800 117.763 2.037 RESID 66 (L): HA 3.430 3.430 4.094 -0.664 RESID 66 (L): C 178.700 178.700 178.996 -0.296 RESID 66 (L): CA 59.700 59.700 57.642 2.058 RESID 66 (L): CB 41.100 41.100 41.713 -0.613 RESID 66 (L): H 8.340 8.340 7.574 0.766 RESID 67 (Y): N 116.200 116.200 120.281 -4.081 RESID 67 (Y): HA 4.010 4.010 4.072 -0.062 RESID 67 (Y): C 177.700 177.700 177.274 0.426 RESID 67 (Y): CA 60.500 60.500 62.627 -2.127 RESID 67 (Y): CB 38.100 38.100 38.587 -0.487 RESID 67 (Y): H 7.760 7.760 7.657 0.103 RESID 68 (N): N 113.900 113.900 116.100 -2.200 RESID 68 (N): HA 4.430 4.430 4.595 -0.165 RESID 68 (N): C 176.400 176.400 176.187 0.213 RESID 68 (N): CA 55.600 55.600 55.023 0.577 RESID 68 (N): CB 41.400 41.400 38.553 2.847 RESID 68 (N): H 7.480 7.480 7.818 -0.338 RESID 69 (M): N 114.900 114.900 116.367 -1.467 RESID 69 (M): HA 4.760 4.760 4.512 0.248 RESID 69 (M): C 177.000 177.000 176.816 0.184 RESID 69 (M): CA 53.500 53.500 54.170 -0.671 RESID 69 (M): CB 31.100 31.100 32.713 -1.613 RESID 69 (M): H 8.310 8.310 7.396 0.914 RESID 70 (N): N 117.700 117.700 119.129 -1.429 RESID 70 (N): HA 4.370 4.370 4.612 -0.242 RESID 70 (N): C 176.400 176.400 176.596 -0.196 RESID 70 (N): CA 56.100 56.100 55.360 0.740 RESID 70 (N): CB 38.700 38.700 39.236 -0.536 RESID 70 (N): H 7.660 7.660 7.778 -0.118 RESID 71 (N): N 121.500 121.500 117.329 4.171 RESID 71 (N): HA 4.510 4.510 4.609 -0.099 RESID 71 (N): C 173.300 173.300 174.400 -1.100 RESID 71 (N): CA 55.800 55.800 53.238 2.562 RESID 71 (N): CB 38.200 38.200 38.203 -0.003 RESID 71 (N): H 8.600 8.600 8.095 0.505 RESID 72 (F): N 122.300 122.300 121.066 1.234 RESID 72 (F): HA 4.190 4.190 4.520 -0.330 RESID 72 (F): C 174.100 174.100 173.453 0.647 RESID 72 (F): CA 58.700 58.700 56.684 2.016 RESID 72 (F): CB 41.300 41.300 40.525 0.775 RESID 72 (F): H 7.870 7.870 7.555 0.315 RESID 73 (E): N 126.100 126.100 128.255 -2.155 RESID 73 (E): HA 4.230 4.230 4.524 -0.294 RESID 73 (E): C 173.000 173.000 174.323 -1.323 RESID 73 (E): CA 55.600 55.600 54.306 1.294 RESID 73 (E): CB 30.300 30.300 31.974 -1.675 RESID 73 (E): H 7.690 7.690 8.218 -0.528 RESID 74 (L): N 128.900 128.900 126.340 2.560 RESID 74 (L): HA 4.520 4.520 4.212 0.308 RESID 74 (L): C 175.500 175.500 176.133 -0.633 RESID 74 (L): CA 53.300 53.300 54.305 -1.005 RESID 74 (L): CB 44.600 44.600 42.268 2.332 RESID 74 (L): H 8.620 8.620 7.914 0.706 RESID 75 (N): N 126.800 126.800 121.699 5.101 RESID 75 (N): HA 4.210 4.210 4.464 -0.254 RESID 75 (N): C 175.600 175.600 175.923 -0.323 RESID 75 (N): CA 53.900 53.900 53.770 0.130 RESID 75 (N): CB 36.900 36.900 36.903 -0.003 RESID 75 (N): H 9.520 9.520 9.055 0.465 RESID 76 (G): N 102.300 102.300 103.571 -1.271 RESID 76 (G): C 173.600 173.600 173.972 -0.372 RESID 76 (G): CA 45.300 45.300 45.554 -0.254 RESID 76 (G): H 8.500 8.500 8.495 0.005 RESID 77 (K): N 120.800 120.800 119.883 0.917 RESID 77 (K): HA 4.570 4.570 4.480 0.090 RESID 77 (K): C 175.100 175.100 175.030 0.070 RESID 77 (K): CA 54.200 54.200 54.363 -0.163 RESID 77 (K): CB 34.500 34.500 34.597 -0.097 RESID 77 (K): H 7.580 7.580 7.398 0.182 RESID 78 (R): N 123.300 123.300 125.171 -1.871 RESID 78 (R): HA 4.480 4.480 4.322 0.158 RESID 78 (R): C 176.600 176.600 175.959 0.641 RESID 78 (R): CA 55.300 55.300 55.212 0.087 RESID 78 (R): CB 30.300 30.300 30.590 -0.290 RESID 78 (R): H 8.580 8.580 8.495 0.085 RESID 79 (I): N 120.100 120.100 124.150 -4.050 RESID 79 (I): HA 4.700 4.700 4.320 0.380 RESID 79 (I): C 175.200 175.200 174.750 0.450 RESID 79 (I): CA 60.000 60.000 60.252 -0.252 RESID 79 (I): CB 39.400 39.400 39.102 0.298 RESID 79 (I): H 8.450 8.450 8.274 0.176 RESID 80 (H): N 119.900 119.900 125.057 -5.157 RESID 80 (H): HA 5.190 5.190 4.752 0.438 RESID 80 (H): C 173.600 173.600 174.910 -1.310 RESID 80 (H): CA 53.800 53.800 55.843 -2.043 RESID 80 (H): CB 31.300 31.300 30.369 0.931 RESID 80 (H): H 8.580 8.580 8.354 0.226 RESID 81 (V): N 123.800 123.800 125.440 -1.640 RESID 81 (V): HA 5.280 5.280 4.422 0.858 RESID 81 (V): C 173.600 173.600 174.558 -0.958 RESID 81 (V): CA 60.200 60.200 61.213 -1.013 RESID 81 (V): CB 35.000 35.000 33.109 1.891 RESID 81 (V): H 8.650 8.650 8.514 0.136 RESID 82 (N): N 121.100 121.100 123.353 -2.253 RESID 82 (N): HA 4.750 4.750 5.104 -0.354 RESID 82 (N): C 174.000 174.000 173.328 0.672 RESID 82 (N): CA 51.900 51.900 51.654 0.246 RESID 82 (N): CB 42.900 42.900 41.879 1.021 RESID 82 (N): H 8.890 8.890 8.304 0.586 RESID 83 (Y): N 120.400 120.400 121.019 -0.619 RESID 83 (Y): HA 4.800 4.800 4.952 -0.152 RESID 83 (Y): C 177.100 177.100 174.924 2.176 RESID 83 (Y): CA 59.400 59.400 57.877 1.523 RESID 83 (Y): CB 38.700 38.700 39.686 -0.986 RESID 83 (Y): H 8.480 8.480 8.786 -0.306 RESID 84 (S): N 118.000 118.000 116.688 1.312 RESID 84 (S): HA 4.520 4.520 4.409 0.111 RESID 84 (S): C 174.100 174.100 171.890 2.210 RESID 84 (S): CA 57.700 57.700 56.493 1.207 RESID 84 (S): CB 64.300 64.300 66.026 -1.726 RESID 84 (S): H 9.040 9.040 7.588 1.452 RESID 85 (K): N 125.300 125.300 120.176 5.124 RESID 85 (K): HA 4.440 4.440 4.272 0.168 RESID 85 (K): C 175.600 175.600 175.555 0.045 RESID 85 (K): CA 56.300 56.300 55.638 0.662 RESID 85 (K): CB 33.700 33.700 33.765 -0.065 RESID 85 (K): H 8.410 8.410 8.197 0.213 N HA C CA CB H RESID 0 (H): 2.408 0.238 0.813 -0.471 0.500 0.199 RESID 1 (M): 0.492 -0.254 -0.502 -0.045 -1.024 0.197 RESID 2 (S): 1.271 -0.292 0.461 0.033 0.271 0.388 RESID 3 (D): -3.845 -0.236 1.038 0.329 -0.118 -0.624 RESID 4 (N): 3.925 -0.127 0.917 0.871 -0.185 0.695 RESID 5 (N): 1.876 -0.143 -0.880 0.530 -0.049 -0.096 RESID 6 (A): 1.397 -1.077 0.480 -0.162 1.361 0.019 RESID 7 (T): -3.806 0.046 -3.568 -1.378 0.524 -0.985 RESID 8 (D): -7.933 0.231 -0.110 -2.259 -0.182 -0.581 RESID 9 (I): -0.460 0.511 0.557 0.015 0.088 0.452 RESID 10 (L): -1.949 0.064 0.785 -1.260 -1.377 1.076 RESID 11 (F): -2.742 -0.169 -0.857 -1.006 -0.079 0.593 RESID 12 (V): 2.879 0.200 -0.492 0.113 -2.639 0.646 RESID 13 (G): 1.423 ----- -0.033 -0.200 ----- 0.734 RESID 14 (G): 0.434 ----- 1.759 0.737 ----- -0.151 RESID 15 (I): -10.904 -0.156 0.376 1.519 -1.995 -0.976 RESID 16 (D): 0.652 0.114 0.351 -0.805 -0.042 -0.400 RESID 17 (E): -0.465 -0.050 0.499 1.681 1.075 0.041 RESID 18 (T): -3.673 -0.341 1.079 0.802 0.030 0.936 RESID 19 (I): 5.241 -0.517 -0.185 0.963 -3.429 -0.220 RESID 20 (D): 3.258 -0.147 -0.960 -1.161 -0.701 -0.174 RESID 21 (E): -3.289 -0.286 -0.366 0.635 -0.629 0.262 RESID 22 (K): 2.275 -0.136 -0.436 0.528 0.131 -0.395 RESID 23 (S): -1.060 0.004 1.333 0.777 0.104 0.079 RESID 24 (L): -2.870 -0.075 -0.150 0.521 0.693 0.145 RESID 25 (Y): 2.272 -0.426 1.465 2.113 -0.255 1.458 RESID 26 (D): -0.018 -0.129 -1.177 0.285 -1.137 0.813 RESID 27 (I): -4.166 0.099 -0.360 -1.185 0.770 -0.302 RESID 28 (F): 1.625 -0.242 3.461 3.740 -2.130 0.702 RESID 29 (S): 6.090 -0.381 -0.095 1.749 -0.848 1.096 RESID 30 (S): -0.942 -0.424 -0.814 -0.330 -0.751 -0.634 RESID 31 (F): -5.529 -0.343 -2.333 -0.020 -1.026 -0.781 RESID 32 (G): -2.796 ----- -1.243 -0.109 ----- -0.424 RESID 33 (D): -11.004 -0.053 2.056 0.464 -1.280 -0.332 RESID 34 (I): 6.966 -0.307 -0.266 2.052 0.536 0.506 RESID 35 (R): 3.780 -0.056 -0.612 -0.528 0.629 1.005 RESID 36 (N): -0.862 -0.094 -0.895 -0.017 1.845 -0.620 RESID 37 (I): -0.911 0.257 -1.505 -0.165 1.261 -0.442 RESID 38 (E): -1.908 0.018 0.643 -1.062 2.188 0.284 RESID 39 (V): -0.803 ----- ----- -0.340 -0.702 0.546 RESID 40 (P): ----- -0.096 1.011 0.232 0.638 ----- RESID 41 (L): -4.477 -0.059 1.822 0.515 0.651 0.254 RESID 42 (N): -1.956 -0.210 0.466 -0.057 -1.036 0.513 RESID 43 (M): 0.565 -0.222 0.181 -0.164 -0.674 0.097 RESID 44 (T): -0.603 -0.147 -0.202 -0.095 -0.513 0.530 RESID 45 (T): -4.081 -0.262 2.547 0.618 0.527 0.015 RESID 46 (K): -4.739 -0.226 0.626 0.274 -1.651 0.464 RESID 47 (K): -2.330 0.098 -0.533 0.342 0.605 0.023 RESID 48 (N): -2.971 -0.158 -1.625 0.702 -1.270 -0.074 RESID 49 (R): 0.740 0.405 0.970 -0.920 4.505 0.179 RESID 50 (G): 1.893 ----- 0.223 0.251 ----- 0.216 RESID 51 (F): -2.215 0.719 -0.358 -0.622 2.044 -0.395 RESID 52 (A): -3.805 0.312 -0.590 -0.343 2.651 0.878 RESID 53 (F): -4.165 0.785 0.780 0.658 0.744 0.574 RESID 54 (V): 0.862 -0.217 -1.028 0.194 -0.492 0.552 RESID 55 (E): -0.950 0.449 0.360 -1.053 -0.094 0.554 RESID 56 (Y): 2.751 0.131 -2.009 1.052 0.963 0.458 RESID 57 (V): -1.625 -0.315 0.731 1.255 -0.033 -0.133 RESID 58 (E): 1.707 0.144 0.176 -1.641 -0.933 1.449 RESID 59 (V): 2.558 -0.447 0.904 1.143 -0.998 0.040 RESID 60 (D): -2.258 -0.146 0.833 -0.038 -0.340 0.337 RESID 61 (D): 0.369 -0.130 -1.381 -0.251 -0.672 -1.724 RESID 62 (A): 0.398 -0.045 -7.832 0.179 -0.071 -0.749 RESID 63 (K): -2.490 0.235 0.017 -0.056 0.813 0.152 RESID 64 (H): -0.091 -0.112 ----- -0.606 -0.893 -0.030 RESID 65 (A): 1.508 -1.791 -0.106 0.065 0.856 0.569 RESID 66 (L): 2.037 -0.664 -0.296 2.058 -0.613 0.766 RESID 67 (Y): -4.081 -0.062 0.426 -2.127 -0.487 0.103 RESID 68 (N): -2.200 -0.165 0.213 0.577 2.847 -0.338 RESID 69 (M): -1.467 0.248 0.184 -0.671 -1.613 0.914 RESID 70 (N): -1.429 -0.242 -0.196 0.740 -0.536 -0.118 RESID 71 (N): 4.171 -0.099 -1.100 2.562 -0.003 0.505 RESID 72 (F): 1.234 -0.330 0.647 2.016 0.775 0.315 RESID 73 (E): -2.155 -0.294 -1.323 1.294 -1.675 -0.528 RESID 74 (L): 2.560 0.308 -0.633 -1.005 2.332 0.706 RESID 75 (N): 5.101 -0.254 -0.323 0.130 -0.003 0.465 RESID 76 (G): -1.271 ----- -0.372 -0.254 ----- 0.005 RESID 77 (K): 0.917 0.090 0.070 -0.163 -0.097 0.182 RESID 78 (R): -1.871 0.158 0.641 0.087 -0.290 0.085 RESID 79 (I): -4.050 0.380 0.450 -0.252 0.298 0.176 RESID 80 (H): -5.157 0.438 -1.310 -2.043 0.931 0.226 RESID 81 (V): -1.640 0.858 -0.958 -1.013 1.891 0.136 RESID 82 (N): -2.253 -0.354 0.672 0.246 1.021 0.586 RESID 83 (Y): -0.619 -0.152 2.176 1.523 -0.986 -0.306 RESID 84 (S): 1.312 0.111 2.210 1.207 -1.726 1.452 RESID 85 (K): 5.124 0.168 0.045 0.662 -0.065 0.213 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 86 Average Difference: 0.637 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 91 Average Difference: 0.055 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 85 Average Difference: 0.048 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 87 Average Difference: -0.180 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 82 Average Difference: 0.034 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 86 Average Difference: -0.178 +/- 0.570 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -1 (S): N 115.600 115.600 116.238 -0.638 RESID -1 (S): HA 4.410 4.410 4.402 0.008 RESID -1 (S): C 172.000 172.000 174.822 -2.822 RESID -1 (S): CA 58.200 58.200 58.680 -0.480 RESID -1 (S): CB 63.900 63.900 63.698 0.202 RESID -1 (S): H 8.670 8.670 8.513 0.157 RESID 0 (H): N 121.200 121.200 115.549 5.651 RESID 0 (H): HA 4.590 4.590 4.478 0.112 RESID 0 (H): C 174.800 174.800 174.572 0.228 RESID 0 (H): CA 56.100 56.100 56.309 -0.209 RESID 0 (H): CB 29.900 29.900 31.249 -1.349 RESID 0 (H): H 8.730 8.730 8.049 0.681 RESID 1 (M): N 121.800 121.800 117.012 4.788 RESID 1 (M): HA 4.370 4.370 4.669 -0.299 RESID 1 (M): C 176.300 176.300 175.465 0.835 RESID 1 (M): CA 55.700 55.700 55.282 0.418 RESID 1 (M): CB 32.800 32.800 34.624 -1.824 RESID 1 (M): H 8.450 8.450 8.437 0.013 RESID 2 (S): N 116.700 116.700 115.413 1.287 RESID 2 (S): HA 4.370 4.370 4.699 -0.329 RESID 2 (S): C 174.200 174.200 172.539 1.661 RESID 2 (S): CA 58.400 58.400 57.523 0.878 RESID 2 (S): CB 63.800 63.800 64.615 -0.815 RESID 2 (S): H 8.410 8.410 8.132 0.278 RESID 3 (D): N 122.100 122.100 121.045 1.055 RESID 3 (D): HA 4.550 4.550 4.980 -0.430 RESID 3 (D): C 176.100 176.100 174.127 1.973 RESID 3 (D): CA 54.500 54.500 54.084 0.416 RESID 3 (D): CB 41.200 41.200 42.309 -1.109 RESID 3 (D): H 8.340 8.340 8.577 -0.237 RESID 4 (N): N 119.100 119.100 121.067 -1.967 RESID 4 (N): HA 4.580 4.580 4.715 -0.135 RESID 4 (N): C 174.900 174.900 173.403 1.497 RESID 4 (N): CA 53.700 53.700 51.952 1.748 RESID 4 (N): CB 38.900 38.900 40.070 -1.170 RESID 4 (N): H 8.420 8.420 8.201 0.219 RESID 5 (N): N 118.400 118.400 114.713 3.687 RESID 5 (N): HA 4.540 4.540 4.401 0.139 RESID 5 (N): C 173.900 173.900 175.003 -1.103 RESID 5 (N): CA 53.200 53.200 52.453 0.747 RESID 5 (N): CB 38.700 38.700 38.647 0.053 RESID 5 (N): H 8.340 8.340 8.315 0.025 RESID 6 (A): N 122.100 122.100 122.732 -0.632 RESID 6 (A): HA 2.740 2.740 4.302 -1.562 RESID 6 (A): C 177.000 177.000 177.438 -0.438 RESID 6 (A): CA 52.300 52.300 52.720 -0.420 RESID 6 (A): CB 20.000 20.000 19.426 0.574 RESID 6 (A): H 7.590 7.590 7.727 -0.137 RESID 7 (T): N 112.700 112.700 116.417 -3.717 RESID 7 (T): HA 4.390 4.390 4.353 0.037 RESID 7 (T): C 171.700 171.700 175.192 -3.492 RESID 7 (T): CA 59.800 59.800 61.815 -2.015 RESID 7 (T): CB 70.600 70.600 70.487 0.112 RESID 7 (T): H 6.840 6.840 8.191 -1.351 RESID 8 (D): N 114.600 114.600 121.284 -6.684 RESID 8 (D): HA 4.490 4.490 4.368 0.122 RESID 8 (D): C 174.300 174.300 174.944 -0.644 RESID 8 (D): CA 53.500 53.500 55.612 -2.112 RESID 8 (D): CB 39.800 39.800 40.367 -0.567 RESID 8 (D): H 8.170 8.170 8.665 -0.495 RESID 9 (I): N 117.800 117.800 118.827 -1.027 RESID 9 (I): HA 4.810 4.810 5.071 -0.261 RESID 9 (I): C 174.700 174.700 174.435 0.265 RESID 9 (I): CA 60.600 60.600 60.213 0.387 RESID 9 (I): CB 40.300 40.300 40.232 0.068 RESID 9 (I): H 7.890 7.890 7.415 0.475 RESID 10 (L): N 125.300 125.300 127.227 -1.927 RESID 10 (L): HA 4.960 4.960 4.737 0.223 RESID 10 (L): C 176.100 176.100 175.405 0.695 RESID 10 (L): CA 52.900 52.900 53.765 -0.865 RESID 10 (L): CB 43.100 43.100 43.725 -0.625 RESID 10 (L): H 9.370 9.370 8.123 1.247 RESID 11 (F): N 124.300 124.300 127.588 -3.288 RESID 11 (F): HA 4.670 4.670 4.789 -0.119 RESID 11 (F): C 173.400 173.400 173.815 -0.415 RESID 11 (F): CA 57.000 57.000 57.254 -0.254 RESID 11 (F): CB 40.700 40.700 40.010 0.690 RESID 11 (F): H 9.310 9.310 8.260 1.050 RESID 12 (V): N 128.300 128.300 128.730 -0.430 RESID 12 (V): HA 4.420 4.420 4.158 0.262 RESID 12 (V): C 173.900 173.900 174.576 -0.676 RESID 12 (V): CA 60.200 60.200 61.502 -1.302 RESID 12 (V): CB 33.100 33.100 32.498 0.602 RESID 12 (V): H 8.380 8.380 7.772 0.608 RESID 13 (G): N 111.800 111.800 113.381 -1.581 RESID 13 (G): C 173.800 173.800 173.163 0.637 RESID 13 (G): CA 43.400 43.400 43.374 0.026 RESID 13 (G): H 9.150 9.150 7.703 1.447 RESID 14 (G): N 107.600 107.600 109.291 -1.691 RESID 14 (G): C 175.400 175.400 173.719 1.681 RESID 14 (G): CA 45.800 45.800 44.730 1.070 RESID 14 (G): H 8.260 8.260 8.244 0.016 RESID 15 (I): N 111.100 111.100 116.140 -5.040 RESID 15 (I): HA 4.040 4.040 4.356 -0.316 RESID 15 (I): C 175.500 175.500 175.948 -0.448 RESID 15 (I): CA 60.500 60.500 58.235 2.265 RESID 15 (I): CB 38.500 38.500 39.442 -0.942 RESID 15 (I): H 6.930 6.930 7.175 -0.245 RESID 16 (D): N 122.800 122.800 122.468 0.332 RESID 16 (D): HA 4.580 4.580 4.402 0.178 RESID 16 (D): C 177.200 177.200 176.541 0.659 RESID 16 (D): CA 53.700 53.700 54.550 -0.850 RESID 16 (D): CB 42.500 42.500 41.352 1.149 RESID 16 (D): H 8.320 8.320 8.718 -0.398 RESID 17 (E): N 119.600 119.600 115.234 4.366 RESID 17 (E): HA 4.140 4.140 4.235 -0.095 RESID 17 (E): C 176.800 176.800 176.492 0.308 RESID 17 (E): CA 58.600 58.600 57.382 1.218 RESID 17 (E): CB 29.800 29.800 29.478 0.322 RESID 17 (E): H 8.830 8.830 8.637 0.193 RESID 18 (T): N 111.300 111.300 115.105 -3.805 RESID 18 (T): HA 4.250 4.250 4.461 -0.211 RESID 18 (T): C 175.200 175.200 173.850 1.350 RESID 18 (T): CA 62.600 62.600 60.840 1.760 RESID 18 (T): CB 69.600 69.600 68.858 0.742 RESID 18 (T): H 8.740 8.740 7.980 0.760 RESID 19 (I): N 123.300 123.300 117.987 5.313 RESID 19 (I): HA 3.880 3.880 4.463 -0.583 RESID 19 (I): C 174.300 174.300 174.223 0.077 RESID 19 (I): CA 59.900 59.900 58.455 1.445 RESID 19 (I): CB 35.600 35.600 39.665 -4.065 RESID 19 (I): H 7.220 7.220 7.352 -0.132 RESID 20 (D): N 125.600 125.600 121.316 4.284 RESID 20 (D): HA 4.640 4.640 4.824 -0.184 RESID 20 (D): C 175.300 175.300 176.688 -1.388 RESID 20 (D): CA 51.500 51.500 53.567 -2.067 RESID 20 (D): CB 43.000 43.000 43.506 -0.506 RESID 20 (D): H 7.790 7.790 8.139 -0.349 RESID 21 (E): N 118.400 118.400 122.243 -3.843 RESID 21 (E): HA 3.630 3.630 3.987 -0.357 RESID 21 (E): C 177.900 177.900 178.280 -0.380 RESID 21 (E): CA 60.900 60.900 60.094 0.806 RESID 21 (E): CB 29.200 29.200 29.658 -0.458 RESID 21 (E): H 9.220 9.220 8.958 0.262 RESID 22 (K): N 119.700 119.700 116.900 2.800 RESID 22 (K): HA 4.060 4.060 4.294 -0.234 RESID 22 (K): C 178.500 178.500 178.904 -0.404 RESID 22 (K): CA 59.300 59.300 58.376 0.924 RESID 22 (K): CB 31.800 31.800 32.009 -0.209 RESID 22 (K): H 8.040 8.040 8.355 -0.315 RESID 23 (S): N 114.900 114.900 117.569 -2.669 RESID 23 (S): HA 4.300 4.300 4.272 0.028 RESID 23 (S): C 177.600 177.600 176.297 1.303 RESID 23 (S): CA 61.800 61.800 61.754 0.046 RESID 23 (S): CB 62.900 62.900 62.931 -0.030 RESID 23 (S): H 8.240 8.240 7.670 0.570 RESID 24 (L): N 118.800 118.800 121.164 -2.364 RESID 24 (L): HA 4.180 4.180 4.144 0.036 RESID 24 (L): C 178.700 178.700 178.728 -0.028 RESID 24 (L): CA 57.300 57.300 57.069 0.231 RESID 24 (L): CB 42.100 42.100 41.435 0.664 RESID 24 (L): H 7.750 7.750 7.454 0.296 RESID 25 (Y): N 123.200 123.200 120.278 2.922 RESID 25 (Y): HA 3.630 3.630 4.044 -0.414 RESID 25 (Y): C 178.600 178.600 177.116 1.484 RESID 25 (Y): CA 63.200 63.200 61.578 1.622 RESID 25 (Y): CB 38.200 38.200 38.454 -0.254 RESID 25 (Y): H 8.970 8.970 7.596 1.374 RESID 26 (D): N 119.800 119.800 119.139 0.661 RESID 26 (D): HA 4.270 4.270 4.506 -0.236 RESID 26 (D): C 177.900 177.900 179.353 -1.453 RESID 26 (D): CA 57.700 57.700 57.240 0.459 RESID 26 (D): CB 40.000 40.000 41.228 -1.228 RESID 26 (D): H 8.510 8.510 7.717 0.793 RESID 27 (I): N 114.700 114.700 120.198 -5.498 RESID 27 (I): HA 3.960 3.960 3.836 0.124 RESID 27 (I): C 177.700 177.700 177.617 0.083 RESID 27 (I): CA 63.300 63.300 64.820 -1.520 RESID 27 (I): CB 39.000 39.000 38.232 0.768 RESID 27 (I): H 7.320 7.320 7.681 -0.361 RESID 28 (F): N 116.900 116.900 115.753 1.147 RESID 28 (F): HA 4.370 4.370 4.560 -0.190 RESID 28 (F): C 179.900 179.900 176.435 3.465 RESID 28 (F): CA 62.300 62.300 58.763 3.538 RESID 28 (F): CB 37.300 37.300 38.920 -1.620 RESID 28 (F): H 8.650 8.650 8.041 0.609 RESID 29 (S): N 120.100 120.100 112.378 7.722 RESID 29 (S): HA 4.410 4.410 4.728 -0.318 RESID 29 (S): C 175.600 175.600 175.553 0.047 RESID 29 (S): CA 61.300 61.300 59.151 2.149 RESID 29 (S): CB 62.200 62.200 63.502 -1.302 RESID 29 (S): H 8.880 8.880 7.577 1.303 RESID 30 (S): N 116.200 116.200 117.513 -1.313 RESID 30 (S): HA 3.940 3.940 4.259 -0.319 RESID 30 (S): C 174.900 174.900 175.476 -0.576 RESID 30 (S): CA 60.400 60.400 60.815 -0.415 RESID 30 (S): CB 62.400 62.400 63.203 -0.803 RESID 30 (S): H 7.270 7.270 7.972 -0.702 RESID 31 (F): N 115.600 115.600 121.756 -6.156 RESID 31 (F): HA 4.280 4.280 4.592 -0.312 RESID 31 (F): C 174.100 174.100 176.244 -2.144 RESID 31 (F): CA 58.900 58.900 58.969 -0.069 RESID 31 (F): CB 39.300 39.300 40.263 -0.963 RESID 31 (F): H 6.980 6.980 8.005 -1.025 RESID 32 (G): N 104.900 104.900 106.789 -1.889 RESID 32 (G): C 171.600 171.600 172.807 -1.207 RESID 32 (G): CA 44.300 44.300 44.561 -0.261 RESID 32 (G): H 7.300 7.300 7.611 -0.311 RESID 33 (D): N 116.100 116.100 124.719 -8.619 RESID 33 (D): HA 4.510 4.510 4.466 0.044 RESID 33 (D): C 176.800 176.800 174.593 2.207 RESID 33 (D): CA 55.400 55.400 55.529 -0.129 RESID 33 (D): CB 40.600 40.600 42.369 -1.769 RESID 33 (D): H 8.120 8.120 8.502 -0.382 RESID 34 (I): N 126.400 126.400 118.634 7.766 RESID 34 (I): HA 3.850 3.850 4.034 -0.184 RESID 34 (I): C 176.200 176.200 176.419 -0.219 RESID 34 (I): CA 60.200 60.200 58.437 1.763 RESID 34 (I): CB 39.900 39.900 39.393 0.507 RESID 34 (I): H 8.670 8.670 7.951 0.719 RESID 35 (R): N 128.900 128.900 126.478 2.422 RESID 35 (R): HA 4.160 4.160 4.124 0.036 RESID 35 (R): C 175.600 175.600 176.031 -0.431 RESID 35 (R): CA 57.500 57.500 58.907 -1.407 RESID 35 (R): CB 31.700 31.700 30.970 0.730 RESID 35 (R): H 9.320 9.320 8.340 0.980 RESID 36 (N): N 114.300 114.300 113.741 0.559 RESID 36 (N): HA 4.710 4.710 4.778 -0.068 RESID 36 (N): C 172.000 172.000 172.834 -0.834 RESID 36 (N): CA 53.500 53.500 53.200 0.300 RESID 36 (N): CB 42.600 42.600 40.459 2.140 RESID 36 (N): H 7.620 7.620 8.112 -0.492 RESID 37 (I): N 122.700 122.700 122.016 0.684 RESID 37 (I): HA 4.770 4.770 4.400 0.370 RESID 37 (I): C 173.300 173.300 174.352 -1.052 RESID 37 (I): CA 60.600 60.600 60.816 -0.216 RESID 37 (I): CB 41.200 41.200 40.571 0.630 RESID 37 (I): H 8.030 8.030 8.455 -0.425 RESID 38 (E): N 126.700 126.700 128.635 -1.935 RESID 38 (E): HA 4.660 4.660 4.711 -0.051 RESID 38 (E): C 174.800 174.800 174.526 0.274 RESID 38 (E): CA 54.400 54.400 55.439 -1.039 RESID 38 (E): CB 33.400 33.400 31.481 1.919 RESID 38 (E): H 8.870 8.870 8.551 0.319 RESID 39 (V): N 126.400 126.400 127.449 -1.049 RESID 39 (V): CA 58.700 58.700 58.868 -0.168 RESID 39 (V): CB 32.600 32.600 32.892 -0.292 RESID 39 (V): H 8.970 8.970 7.989 0.981 RESID 40 (P): HA 4.230 4.230 4.415 -0.185 RESID 40 (P): C 176.300 176.300 175.243 1.057 RESID 40 (P): CA 63.300 63.300 62.948 0.352 RESID 40 (P): CB 32.500 32.500 32.187 0.313 RESID 41 (L): N 120.700 120.700 123.048 -2.348 RESID 41 (L): HA 4.520 4.520 4.677 -0.157 RESID 41 (L): C 177.900 177.900 175.780 2.120 RESID 41 (L): CA 53.100 53.100 53.313 -0.213 RESID 41 (L): CB 44.300 44.300 45.649 -1.349 RESID 41 (L): H 8.520 8.520 8.185 0.335 RESID 42 (N): N 121.400 121.400 122.188 -0.788 RESID 42 (N): HA 4.560 4.560 4.957 -0.397 RESID 42 (N): C 176.700 176.700 176.282 0.418 RESID 42 (N): CA 52.900 52.900 52.322 0.578 RESID 42 (N): CB 39.000 39.000 39.753 -0.753 RESID 42 (N): H 8.740 8.740 8.315 0.425 RESID 43 (M): N 125.500 125.500 123.650 1.850 RESID 43 (M): HA 4.210 4.210 4.332 -0.122 RESID 43 (M): C 177.200 177.200 176.459 0.741 RESID 43 (M): CA 57.100 57.100 57.504 -0.404 RESID 43 (M): CB 31.600 31.600 32.154 -0.554 RESID 43 (M): H 9.080 9.080 8.894 0.186 RESID 44 (T): N 114.400 114.400 113.264 1.136 RESID 44 (T): HA 4.160 4.160 4.308 -0.148 RESID 44 (T): C 175.900 175.900 175.739 0.161 RESID 44 (T): CA 65.200 65.200 64.809 0.390 RESID 44 (T): CB 68.700 68.700 69.040 -0.340 RESID 44 (T): H 8.590 8.590 7.923 0.667 RESID 45 (T): N 110.300 110.300 114.370 -4.070 RESID 45 (T): HA 4.160 4.160 4.409 -0.249 RESID 45 (T): C 175.500 175.500 173.428 2.072 RESID 45 (T): CA 62.000 62.000 61.304 0.695 RESID 45 (T): CB 70.000 70.000 69.855 0.145 RESID 45 (T): H 7.610 7.610 7.725 -0.115 RESID 46 (K): N 115.700 115.700 121.790 -6.090 RESID 46 (K): HA 3.720 3.720 3.910 -0.190 RESID 46 (K): C 174.600 174.600 174.148 0.452 RESID 46 (K): CA 57.600 57.600 57.314 0.286 RESID 46 (K): CB 28.900 28.900 30.571 -1.671 RESID 46 (K): H 8.460 8.460 8.257 0.203 RESID 47 (K): N 117.100 117.100 119.213 -2.113 RESID 47 (K): HA 4.680 4.680 4.562 0.118 RESID 47 (K): C 176.300 176.300 176.743 -0.443 RESID 47 (K): CA 54.000 54.000 53.811 0.189 RESID 47 (K): CB 35.100 35.100 34.514 0.586 RESID 47 (K): H 7.610 7.610 7.541 0.069 RESID 48 (N): N 117.700 117.700 119.652 -1.952 RESID 48 (N): HA 4.700 4.700 4.736 -0.036 RESID 48 (N): C 174.000 174.000 175.606 -1.606 RESID 48 (N): CA 53.600 53.600 52.949 0.651 RESID 48 (N): CB 37.700 37.700 38.953 -1.253 RESID 48 (N): H 8.740 8.740 8.719 0.021 RESID 49 (R): N 116.800 116.800 116.466 0.334 RESID 49 (R): HA 4.350 4.350 3.956 0.394 RESID 49 (R): C 177.500 177.500 176.454 1.046 RESID 49 (R): CA 55.600 55.600 56.552 -0.952 RESID 49 (R): CB 31.600 31.600 27.118 4.482 RESID 49 (R): H 8.530 8.530 8.435 0.094 RESID 50 (G): N 108.300 108.300 106.234 2.066 RESID 50 (G): C 173.500 173.500 173.232 0.268 RESID 50 (G): CA 45.800 45.800 45.165 0.635 RESID 50 (G): H 8.900 8.900 8.727 0.173 RESID 51 (F): N 113.900 113.900 116.362 -2.462 RESID 51 (F): HA 5.470 5.470 4.383 1.087 RESID 51 (F): C 172.000 172.000 171.803 0.197 RESID 51 (F): CA 55.000 55.000 55.907 -0.907 RESID 51 (F): CB 42.700 42.700 40.212 2.488 RESID 51 (F): H 6.910 6.910 7.327 -0.417 RESID 52 (A): N 120.500 120.500 124.470 -3.970 RESID 52 (A): HA 4.630 4.630 4.326 0.304 RESID 52 (A): C 173.900 173.900 174.554 -0.654 RESID 52 (A): CA 50.200 50.200 50.433 -0.233 RESID 52 (A): CB 25.100 25.100 22.259 2.841 RESID 52 (A): H 8.810 8.810 7.692 1.118 RESID 53 (F): N 115.000 115.000 119.789 -4.789 RESID 53 (F): HA 5.660 5.660 4.737 0.923 RESID 53 (F): C 175.600 175.600 174.703 0.897 RESID 53 (F): CA 56.200 56.200 58.316 -2.116 RESID 53 (F): CB 42.400 42.400 41.363 1.037 RESID 53 (F): H 8.730 8.730 7.964 0.766 RESID 54 (V): N 122.300 122.300 121.627 0.673 RESID 54 (V): HA 4.100 4.100 4.243 -0.143 RESID 54 (V): C 173.000 173.000 174.258 -1.258 RESID 54 (V): CA 61.700 61.700 61.559 0.142 RESID 54 (V): CB 34.400 34.400 33.659 0.741 RESID 54 (V): H 9.060 9.060 8.138 0.922 RESID 55 (E): N 127.300 127.300 126.284 1.016 RESID 55 (E): HA 5.160 5.160 4.749 0.411 RESID 55 (E): C 175.900 175.900 175.610 0.290 RESID 55 (E): CA 54.000 54.000 54.884 -0.884 RESID 55 (E): CB 31.700 31.700 31.690 0.010 RESID 55 (E): H 8.860 8.860 8.217 0.643 RESID 56 (Y): N 127.500 127.500 123.545 3.955 RESID 56 (Y): HA 4.520 4.520 4.552 -0.032 RESID 56 (Y): C 175.000 175.000 176.149 -1.149 RESID 56 (Y): CA 59.700 59.700 58.839 0.862 RESID 56 (Y): CB 40.200 40.200 41.170 -0.970 RESID 56 (Y): H 9.470 9.470 7.963 1.507 RESID 57 (V): N 119.200 119.200 120.486 -1.286 RESID 57 (V): HA 3.570 3.570 3.989 -0.419 RESID 57 (V): C 177.000 177.000 175.364 1.636 RESID 57 (V): CA 66.300 66.300 64.807 1.493 RESID 57 (V): CB 32.000 32.000 32.478 -0.478 RESID 57 (V): H 7.800 7.800 7.977 -0.177 RESID 58 (E): N 118.500 118.500 118.462 0.038 RESID 58 (E): HA 4.780 4.780 4.560 0.220 RESID 58 (E): C 177.500 177.500 176.673 0.827 RESID 58 (E): CA 53.800 53.800 55.129 -1.329 RESID 58 (E): CB 30.500 30.500 30.421 0.079 RESID 58 (E): H 9.530 9.530 8.095 1.435 RESID 59 (V): N 125.200 125.200 125.197 0.003 RESID 59 (V): HA 3.530 3.530 3.787 -0.257 RESID 59 (V): C 177.600 177.600 177.096 0.504 RESID 59 (V): CA 66.100 66.100 65.200 0.900 RESID 59 (V): CB 31.700 31.700 32.173 -0.473 RESID 59 (V): H 8.650 8.650 8.663 -0.013 RESID 60 (D): N 118.500 118.500 119.525 -1.025 RESID 60 (D): HA 4.220 4.220 4.442 -0.222 RESID 60 (D): C 178.300 178.300 177.784 0.516 RESID 60 (D): CA 57.600 57.600 57.530 0.070 RESID 60 (D): CB 40.500 40.500 40.449 0.051 RESID 60 (D): H 8.970 8.970 8.580 0.390 RESID 61 (D): N 119.900 119.900 119.895 0.005 RESID 61 (D): HA 4.360 4.360 4.461 -0.101 RESID 61 (D): C 176.800 176.800 178.289 -1.489 RESID 61 (D): CA 56.900 56.900 57.378 -0.478 RESID 61 (D): CB 39.800 39.800 40.537 -0.737 RESID 61 (D): H 6.920 6.920 8.500 -1.580 RESID 62 (A): N 122.700 122.700 122.808 -0.108 RESID 62 (A): HA 3.380 3.380 3.076 0.304 RESID 62 (A): C 171.600 171.600 179.078 -7.478 RESID 62 (A): CA 55.100 55.100 55.190 -0.090 RESID 62 (A): CB 18.200 18.200 18.363 -0.163 RESID 62 (A): H 6.910 6.910 7.799 -0.889 RESID 63 (K): N 116.200 116.200 116.487 -0.287 RESID 63 (K): HA 4.190 4.190 3.888 0.302 RESID 63 (K): C 179.200 179.200 179.170 0.030 RESID 63 (K): CA 59.300 59.300 59.154 0.146 RESID 63 (K): CB 32.600 32.600 32.265 0.335 RESID 63 (K): H 8.020 8.020 7.479 0.541 RESID 64 (H): N 117.400 117.400 117.977 -0.577 RESID 64 (H): HA 4.310 4.310 4.444 -0.134 RESID 64 (H): CA 58.000 58.000 58.152 -0.152 RESID 64 (H): CB 29.100 29.100 30.046 -0.946 RESID 64 (H): H 7.460 7.460 7.409 0.051 RESID 65 (A): N 123.700 123.700 123.232 0.468 RESID 65 (A): HA 2.170 2.170 4.203 -2.033 RESID 65 (A): C 178.700 178.700 179.496 -0.796 RESID 65 (A): CA 54.800 54.800 54.863 -0.063 RESID 65 (A): CB 19.400 19.400 18.517 0.883 RESID 65 (A): H 8.190 8.190 7.754 0.436 RESID 66 (L): N 119.800 119.800 118.130 1.670 RESID 66 (L): HA 3.430 3.430 3.942 -0.512 RESID 66 (L): C 178.700 178.700 177.128 1.572 RESID 66 (L): CA 59.700 59.700 57.647 2.053 RESID 66 (L): CB 41.100 41.100 41.447 -0.347 RESID 66 (L): H 8.340 8.340 7.298 1.042 RESID 67 (Y): N 116.200 116.200 115.198 1.002 RESID 67 (Y): HA 4.010 4.010 4.312 -0.302 RESID 67 (Y): C 177.700 177.700 177.973 -0.273 RESID 67 (Y): CA 60.500 60.500 60.687 -0.187 RESID 67 (Y): CB 38.100 38.100 38.816 -0.717 RESID 67 (Y): H 7.760 7.760 7.749 0.011 RESID 68 (N): N 113.900 113.900 118.440 -4.540 RESID 68 (N): HA 4.430 4.430 4.511 -0.081 RESID 68 (N): C 176.400 176.400 176.558 -0.158 RESID 68 (N): CA 55.600 55.600 55.618 -0.018 RESID 68 (N): CB 41.400 41.400 38.389 3.010 RESID 68 (N): H 7.480 7.480 7.857 -0.377 RESID 69 (M): N 114.900 114.900 118.380 -3.480 RESID 69 (M): HA 4.760 4.760 4.645 0.115 RESID 69 (M): C 177.000 177.000 175.878 1.122 RESID 69 (M): CA 53.500 53.500 54.023 -0.523 RESID 69 (M): CB 31.100 31.100 30.727 0.372 RESID 69 (M): H 8.310 8.310 8.165 0.145 RESID 70 (N): N 117.700 117.700 117.268 0.432 RESID 70 (N): HA 4.370 4.370 4.631 -0.261 RESID 70 (N): C 176.400 176.400 175.834 0.566 RESID 70 (N): CA 56.100 56.100 54.755 1.345 RESID 70 (N): CB 38.700 38.700 38.602 0.098 RESID 70 (N): H 7.660 7.660 7.682 -0.022 RESID 71 (N): N 121.500 121.500 116.329 5.171 RESID 71 (N): HA 4.510 4.510 4.762 -0.252 RESID 71 (N): C 173.300 173.300 174.416 -1.116 RESID 71 (N): CA 55.800 55.800 53.266 2.534 RESID 71 (N): CB 38.200 38.200 38.810 -0.610 RESID 71 (N): H 8.600 8.600 7.733 0.867 RESID 72 (F): N 122.300 122.300 121.967 0.333 RESID 72 (F): HA 4.190 4.190 4.652 -0.462 RESID 72 (F): C 174.100 174.100 174.555 -0.455 RESID 72 (F): CA 58.700 58.700 55.455 3.245 RESID 72 (F): CB 41.300 41.300 39.882 1.418 RESID 72 (F): H 7.870 7.870 7.671 0.199 RESID 73 (E): N 126.100 126.100 128.316 -2.216 RESID 73 (E): HA 4.230 4.230 4.113 0.117 RESID 73 (E): C 173.000 173.000 174.371 -1.371 RESID 73 (E): CA 55.600 55.600 55.264 0.336 RESID 73 (E): CB 30.300 30.300 30.497 -0.197 RESID 73 (E): H 7.690 7.690 8.493 -0.803 RESID 74 (L): N 128.900 128.900 124.083 4.817 RESID 74 (L): HA 4.520 4.520 4.206 0.314 RESID 74 (L): C 175.500 175.500 175.721 -0.221 RESID 74 (L): CA 53.300 53.300 54.345 -1.045 RESID 74 (L): CB 44.600 44.600 43.529 1.071 RESID 74 (L): H 8.620 8.620 8.648 -0.028 RESID 75 (N): N 126.800 126.800 125.281 1.519 RESID 75 (N): HA 4.210 4.210 4.418 -0.208 RESID 75 (N): C 175.600 175.600 175.293 0.307 RESID 75 (N): CA 53.900 53.900 53.520 0.380 RESID 75 (N): CB 36.900 36.900 36.864 0.036 RESID 75 (N): H 9.520 9.520 9.210 0.310 RESID 76 (G): N 102.300 102.300 102.240 0.060 RESID 76 (G): C 173.600 173.600 173.686 -0.086 RESID 76 (G): CA 45.300 45.300 45.325 -0.025 RESID 76 (G): H 8.500 8.500 8.582 -0.082 RESID 77 (K): N 120.800 120.800 118.859 1.941 RESID 77 (K): HA 4.570 4.570 4.501 0.069 RESID 77 (K): C 175.100 175.100 174.176 0.924 RESID 77 (K): CA 54.200 54.200 54.259 -0.059 RESID 77 (K): CB 34.500 34.500 35.166 -0.666 RESID 77 (K): H 7.580 7.580 7.410 0.170 RESID 78 (R): N 123.300 123.300 123.620 -0.320 RESID 78 (R): HA 4.480 4.480 4.469 0.011 RESID 78 (R): C 176.600 176.600 174.574 2.026 RESID 78 (R): CA 55.300 55.300 55.436 -0.136 RESID 78 (R): CB 30.300 30.300 30.964 -0.664 RESID 78 (R): H 8.580 8.580 8.488 0.092 RESID 79 (I): N 120.100 120.100 121.584 -1.484 RESID 79 (I): HA 4.700 4.700 4.554 0.146 RESID 79 (I): C 175.200 175.200 175.043 0.157 RESID 79 (I): CA 60.000 60.000 59.436 0.564 RESID 79 (I): CB 39.400 39.400 39.302 0.098 RESID 79 (I): H 8.450 8.450 8.213 0.237 RESID 80 (H): N 119.900 119.900 125.735 -5.835 RESID 80 (H): HA 5.190 5.190 4.355 0.835 RESID 80 (H): C 173.600 173.600 174.560 -0.960 RESID 80 (H): CA 53.800 53.800 54.503 -0.703 RESID 80 (H): CB 31.300 31.300 30.178 1.122 RESID 80 (H): H 8.580 8.580 7.854 0.726 RESID 81 (V): N 123.800 123.800 125.663 -1.863 RESID 81 (V): HA 5.280 5.280 4.392 0.888 RESID 81 (V): C 173.600 173.600 175.310 -1.710 RESID 81 (V): CA 60.200 60.200 61.059 -0.859 RESID 81 (V): CB 35.000 35.000 32.011 2.989 RESID 81 (V): H 8.650 8.650 8.385 0.265 RESID 82 (N): N 121.100 121.100 123.479 -2.379 RESID 82 (N): HA 4.750 4.750 5.065 -0.315 RESID 82 (N): C 174.000 174.000 173.760 0.240 RESID 82 (N): CA 51.900 51.900 51.495 0.406 RESID 82 (N): CB 42.900 42.900 41.291 1.609 RESID 82 (N): H 8.890 8.890 8.030 0.860 RESID 83 (Y): N 120.400 120.400 117.623 2.777 RESID 83 (Y): HA 4.800 4.800 4.680 0.120 RESID 83 (Y): C 177.100 177.100 176.050 1.050 RESID 83 (Y): CA 59.400 59.400 59.926 -0.526 RESID 83 (Y): CB 38.700 38.700 39.906 -1.206 RESID 83 (Y): H 8.480 8.480 8.426 0.054 RESID 84 (S): N 118.000 118.000 112.839 5.161 RESID 84 (S): HA 4.520 4.520 4.611 -0.091 RESID 84 (S): C 174.100 174.100 172.798 1.302 RESID 84 (S): CA 57.700 57.700 57.324 0.376 RESID 84 (S): CB 64.300 64.300 64.924 -0.624 RESID 84 (S): H 9.040 9.040 8.607 0.433 RESID 85 (K): N 125.300 125.300 122.244 3.056 RESID 85 (K): HA 4.440 4.440 4.643 -0.203 RESID 85 (K): C 175.600 175.600 176.684 -1.084 RESID 85 (K): CA 56.300 56.300 54.672 1.627 RESID 85 (K): CB 33.700 33.700 33.738 -0.038 RESID 85 (K): H 8.410 8.410 8.372 0.038 N HA C CA CB H RESID 0 (H): 5.651 0.112 0.228 -0.209 -1.349 0.681 RESID 1 (M): 4.788 -0.299 0.835 0.418 -1.824 0.013 RESID 2 (S): 1.287 -0.329 1.661 0.878 -0.815 0.278 RESID 3 (D): 1.055 -0.430 1.973 0.416 -1.109 -0.237 RESID 4 (N): -1.967 -0.135 1.497 1.748 -1.170 0.219 RESID 5 (N): 3.687 0.139 -1.103 0.747 0.053 0.025 RESID 6 (A): -0.632 -1.562 -0.438 -0.420 0.574 -0.137 RESID 7 (T): -3.717 0.037 -3.492 -2.015 0.112 -1.351 RESID 8 (D): -6.684 0.122 -0.644 -2.112 -0.567 -0.495 RESID 9 (I): -1.027 -0.261 0.265 0.387 0.068 0.475 RESID 10 (L): -1.927 0.223 0.695 -0.865 -0.625 1.247 RESID 11 (F): -3.288 -0.119 -0.415 -0.254 0.690 1.050 RESID 12 (V): -0.430 0.262 -0.676 -1.302 0.602 0.608 RESID 13 (G): -1.581 ----- 0.637 0.026 ----- 1.447 RESID 14 (G): -1.691 ----- 1.681 1.070 ----- 0.016 RESID 15 (I): -5.040 -0.316 -0.448 2.265 -0.942 -0.245 RESID 16 (D): 0.332 0.178 0.659 -0.850 1.149 -0.398 RESID 17 (E): 4.366 -0.095 0.308 1.218 0.322 0.193 RESID 18 (T): -3.805 -0.211 1.350 1.760 0.742 0.760 RESID 19 (I): 5.313 -0.583 0.077 1.445 -4.065 -0.132 RESID 20 (D): 4.284 -0.184 -1.388 -2.067 -0.506 -0.349 RESID 21 (E): -3.843 -0.357 -0.380 0.806 -0.458 0.262 RESID 22 (K): 2.800 -0.234 -0.404 0.924 -0.209 -0.315 RESID 23 (S): -2.669 0.028 1.303 0.046 -0.030 0.570 RESID 24 (L): -2.364 0.036 -0.028 0.231 0.664 0.296 RESID 25 (Y): 2.922 -0.414 1.484 1.622 -0.254 1.374 RESID 26 (D): 0.661 -0.236 -1.453 0.459 -1.228 0.793 RESID 27 (I): -5.498 0.124 0.083 -1.520 0.768 -0.361 RESID 28 (F): 1.147 -0.190 3.465 3.538 -1.620 0.609 RESID 29 (S): 7.722 -0.318 0.047 2.149 -1.302 1.303 RESID 30 (S): -1.313 -0.319 -0.576 -0.415 -0.803 -0.702 RESID 31 (F): -6.156 -0.312 -2.144 -0.069 -0.963 -1.025 RESID 32 (G): -1.889 ----- -1.207 -0.261 ----- -0.311 RESID 33 (D): -8.619 0.044 2.207 -0.129 -1.769 -0.382 RESID 34 (I): 7.766 -0.184 -0.219 1.763 0.507 0.719 RESID 35 (R): 2.422 0.036 -0.431 -1.407 0.730 0.980 RESID 36 (N): 0.559 -0.068 -0.834 0.300 2.140 -0.492 RESID 37 (I): 0.684 0.370 -1.052 -0.216 0.630 -0.425 RESID 38 (E): -1.935 -0.051 0.274 -1.039 1.919 0.319 RESID 39 (V): -1.049 ----- ----- -0.168 -0.292 0.981 RESID 40 (P): ----- -0.185 1.057 0.352 0.313 ----- RESID 41 (L): -2.348 -0.157 2.120 -0.213 -1.349 0.335 RESID 42 (N): -0.788 -0.397 0.418 0.578 -0.753 0.425 RESID 43 (M): 1.850 -0.122 0.741 -0.404 -0.554 0.186 RESID 44 (T): 1.136 -0.148 0.161 0.390 -0.340 0.667 RESID 45 (T): -4.070 -0.249 2.072 0.695 0.145 -0.115 RESID 46 (K): -6.090 -0.190 0.452 0.286 -1.671 0.203 RESID 47 (K): -2.113 0.118 -0.443 0.189 0.586 0.069 RESID 48 (N): -1.952 -0.036 -1.606 0.651 -1.253 0.021 RESID 49 (R): 0.334 0.394 1.046 -0.952 4.482 0.094 RESID 50 (G): 2.066 ----- 0.268 0.635 ----- 0.173 RESID 51 (F): -2.462 1.087 0.197 -0.907 2.488 -0.417 RESID 52 (A): -3.970 0.304 -0.654 -0.233 2.841 1.118 RESID 53 (F): -4.789 0.923 0.897 -2.116 1.037 0.766 RESID 54 (V): 0.673 -0.143 -1.258 0.142 0.741 0.922 RESID 55 (E): 1.016 0.411 0.290 -0.884 0.010 0.643 RESID 56 (Y): 3.955 -0.032 -1.149 0.862 -0.970 1.507 RESID 57 (V): -1.286 -0.419 1.636 1.493 -0.478 -0.177 RESID 58 (E): 0.038 0.220 0.827 -1.329 0.079 1.435 RESID 59 (V): 0.003 -0.257 0.504 0.900 -0.473 -0.013 RESID 60 (D): -1.025 -0.222 0.516 0.070 0.051 0.390 RESID 61 (D): 0.005 -0.101 -1.489 -0.478 -0.737 -1.580 RESID 62 (A): -0.108 0.304 -7.478 -0.090 -0.163 -0.889 RESID 63 (K): -0.287 0.302 0.030 0.146 0.335 0.541 RESID 64 (H): -0.577 -0.134 ----- -0.152 -0.946 0.051 RESID 65 (A): 0.468 -2.033 -0.796 -0.063 0.883 0.436 RESID 66 (L): 1.670 -0.512 1.572 2.053 -0.347 1.042 RESID 67 (Y): 1.002 -0.302 -0.273 -0.187 -0.717 0.011 RESID 68 (N): -4.540 -0.081 -0.158 -0.018 3.010 -0.377 RESID 69 (M): -3.480 0.115 1.122 -0.523 0.372 0.145 RESID 70 (N): 0.432 -0.261 0.566 1.345 0.098 -0.022 RESID 71 (N): 5.171 -0.252 -1.116 2.534 -0.610 0.867 RESID 72 (F): 0.333 -0.462 -0.455 3.245 1.418 0.199 RESID 73 (E): -2.216 0.117 -1.371 0.336 -0.197 -0.803 RESID 74 (L): 4.817 0.314 -0.221 -1.045 1.071 -0.028 RESID 75 (N): 1.519 -0.208 0.307 0.380 0.036 0.310 RESID 76 (G): 0.060 ----- -0.086 -0.025 ----- -0.082 RESID 77 (K): 1.941 0.069 0.924 -0.059 -0.666 0.170 RESID 78 (R): -0.320 0.011 2.026 -0.136 -0.664 0.092 RESID 79 (I): -1.484 0.146 0.157 0.564 0.098 0.237 RESID 80 (H): -5.835 0.835 -0.960 -0.703 1.122 0.726 RESID 81 (V): -1.863 0.888 -1.710 -0.859 2.989 0.265 RESID 82 (N): -2.379 -0.315 0.240 0.406 1.609 0.860 RESID 83 (Y): 2.777 0.120 1.050 -0.526 -1.206 0.054 RESID 84 (S): 5.161 -0.091 1.302 0.376 -0.624 0.433 RESID 85 (K): 3.056 -0.203 -1.084 1.627 -0.038 0.038 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 86 Average Difference: 0.289 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 91 Average Difference: 0.054 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.433 ppm Count: 85 Average Difference: -0.009 +/- 1.441 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 87 Average Difference: -0.193 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 82 Average Difference: -0.013 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 86 Average Difference: -0.220 +/- 0.612 ppm