For BMRB entry 18441: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.909 -0.379 RESID 2 (D): CA 55.590 55.590 53.684 1.906 RESID 2 (D): CB 41.693 41.693 41.478 0.215 RESID 3 (R): N 121.498 121.498 120.610 0.888 RESID 3 (R): HA 4.241 4.241 4.235 0.006 RESID 3 (R): CA 57.670 57.670 58.307 -0.637 RESID 3 (R): CB 30.510 30.510 30.624 -0.114 RESID 3 (R): H 8.382 8.382 8.257 0.125 RESID 4 (K): N 122.257 122.257 119.476 2.781 RESID 4 (K): HA 4.058 4.058 3.996 0.062 RESID 4 (K): CA 59.710 59.710 59.400 0.310 RESID 4 (K): CB 33.276 33.276 31.810 1.466 RESID 4 (K): H 8.226 8.226 8.409 -0.183 RESID 5 (V): N 120.494 120.494 118.344 2.150 RESID 5 (V): HA 3.721 3.721 3.735 -0.014 RESID 5 (V): CA 66.650 66.650 65.522 1.128 RESID 5 (V): CB 32.074 32.074 31.364 0.710 RESID 5 (V): H 8.109 8.109 8.050 0.059 RESID 6 (A): N 123.149 123.149 123.246 -0.097 RESID 6 (A): HA 4.035 4.035 4.282 -0.247 RESID 6 (A): CA 55.890 55.890 55.182 0.708 RESID 6 (A): CB 19.260 19.260 18.286 0.974 RESID 6 (A): H 8.374 8.374 7.448 0.926 RESID 7 (R): N 119.587 119.587 118.223 1.364 RESID 7 (R): HA 4.001 4.001 3.850 0.151 RESID 7 (R): CA 59.770 59.770 59.242 0.528 RESID 7 (R): CB 30.770 30.770 29.864 0.906 RESID 7 (R): H 7.992 7.992 7.804 0.188 RESID 8 (E): N 119.745 119.745 119.794 -0.049 RESID 8 (E): HA 4.058 4.058 3.975 0.083 RESID 8 (E): CA 59.770 59.770 59.171 0.599 RESID 8 (E): CB 29.950 29.950 29.453 0.497 RESID 8 (E): H 8.165 8.165 8.028 0.137 RESID 9 (F): N 121.436 121.436 120.012 1.424 RESID 9 (F): HA 4.127 4.127 4.421 -0.294 RESID 9 (F): CA 63.020 63.020 59.946 3.074 RESID 9 (F): CB 39.623 39.623 38.561 1.062 RESID 9 (F): H 8.180 8.180 8.157 0.023 RESID 10 (R): N 119.028 119.028 120.049 -1.021 RESID 10 (R): HA 3.861 3.861 3.486 0.375 RESID 10 (R): CA 59.580 59.580 59.494 0.086 RESID 10 (R): CB 30.320 30.320 29.463 0.857 RESID 10 (R): H 7.910 7.910 7.936 -0.026 RESID 11 (H): N 116.563 116.563 117.525 -0.962 RESID 11 (H): HA 4.456 4.456 4.291 0.165 RESID 11 (H): CA 59.180 59.180 58.798 0.382 RESID 11 (H): CB 30.030 30.030 29.831 0.199 RESID 11 (H): H 8.001 8.001 8.224 -0.223 RESID 12 (K): N 120.773 120.773 119.876 0.897 RESID 12 (K): HA 4.008 4.008 4.124 -0.116 RESID 12 (K): CA 59.980 59.980 59.667 0.313 RESID 12 (K): CB 32.693 32.693 32.506 0.187 RESID 12 (K): H 7.796 7.796 7.811 -0.015 RESID 13 (V): N 120.125 120.125 120.189 -0.064 RESID 13 (V): HA 3.111 3.111 3.694 -0.583 RESID 13 (V): CA 68.180 68.180 67.050 1.130 RESID 13 (V): CB 32.140 32.140 31.350 0.790 RESID 13 (V): H 7.821 7.821 8.162 -0.341 RESID 14 (D): N 117.462 117.462 119.191 -1.729 RESID 14 (D): HA 4.262 4.262 4.323 -0.061 RESID 14 (D): CA 57.400 57.400 56.971 0.429 RESID 14 (D): CB 41.314 41.314 40.728 0.586 RESID 14 (D): H 8.276 8.276 7.797 0.479 RESID 15 (F): N 117.914 117.914 118.852 -0.938 RESID 15 (F): HA 4.362 4.362 4.223 0.139 RESID 15 (F): CA 60.190 60.190 60.644 -0.454 RESID 15 (F): CB 40.698 40.698 39.561 1.137 RESID 15 (F): H 7.664 7.664 7.673 -0.009 RESID 16 (L): N 116.737 116.737 117.270 -0.533 RESID 16 (L): HA 4.234 4.234 4.250 -0.016 RESID 16 (L): CA 56.420 56.420 55.042 1.378 RESID 16 (L): CB 45.078 45.078 42.554 2.524 RESID 16 (L): H 7.658 7.658 7.923 -0.265 RESID 17 (I): N 120.533 120.533 117.636 2.897 RESID 17 (I): HA 4.108 4.108 4.502 -0.394 RESID 17 (I): CA 60.540 60.540 59.027 1.513 RESID 17 (I): CB 38.357 38.357 37.091 1.266 RESID 17 (I): H 8.336 8.336 7.462 0.874 RESID 18 (E): N 124.531 124.531 124.124 0.407 RESID 18 (E): HA 4.210 4.210 4.018 0.192 RESID 18 (E): CA 58.600 58.600 58.546 0.054 RESID 18 (E): CB 31.010 31.010 29.871 1.139 RESID 18 (E): H 8.276 8.276 8.609 -0.333 RESID 19 (N): N 117.630 117.630 116.128 1.502 RESID 19 (N): HA 4.805 4.805 4.672 0.133 RESID 19 (N): CA 53.738 53.738 54.236 -0.498 RESID 19 (N): CB 41.178 41.178 39.205 1.973 RESID 19 (N): H 7.700 7.700 8.166 -0.466 RESID 20 (D): N 127.428 127.428 120.056 7.372 RESID 20 (D): HA 4.249 4.249 4.591 -0.342 RESID 20 (D): CA 58.850 58.850 56.515 2.335 RESID 20 (D): CB 41.314 41.314 41.137 0.177 RESID 20 (D): H 8.998 8.998 8.653 0.345 RESID 21 (A): N 122.271 122.271 123.265 -0.994 RESID 21 (A): HA 4.260 4.260 4.119 0.141 RESID 21 (A): CA 56.000 56.000 55.188 0.812 RESID 21 (A): CB 18.650 18.650 18.303 0.347 RESID 21 (A): H 8.346 8.346 8.152 0.194 RESID 22 (E): N 118.716 118.716 118.062 0.654 RESID 22 (E): HA 4.114 4.114 3.957 0.157 RESID 22 (E): CA 60.360 60.360 60.312 0.048 RESID 22 (E): CB 31.772 31.772 29.049 2.723 RESID 22 (E): H 7.724 7.724 8.899 -1.175 RESID 23 (K): N 121.088 121.088 117.835 3.253 RESID 23 (K): HA 3.811 3.811 3.713 0.098 RESID 23 (K): CA 61.670 61.670 58.939 2.731 RESID 23 (K): CB 33.070 33.070 31.820 1.250 RESID 23 (K): H 7.618 7.618 7.739 -0.121 RESID 24 (D): N 119.010 119.010 120.615 -1.605 RESID 24 (D): HA 4.489 4.489 4.444 0.045 RESID 24 (D): CA 58.510 58.510 57.297 1.213 RESID 24 (D): CB 40.837 40.837 41.004 -0.167 RESID 24 (D): H 8.424 8.424 7.924 0.500 RESID 25 (Y): N 120.417 120.417 121.249 -0.832 RESID 25 (Y): HA 4.243 4.243 4.202 0.041 RESID 25 (Y): CA 62.190 62.190 61.511 0.679 RESID 25 (Y): CB 38.499 38.499 38.571 -0.072 RESID 25 (Y): H 7.676 7.676 8.521 -0.845 RESID 26 (L): N 120.960 120.960 119.754 1.206 RESID 26 (L): HA 3.601 3.601 3.892 -0.291 RESID 26 (L): CA 59.440 59.440 57.983 1.457 RESID 26 (L): CB 42.151 42.151 41.832 0.319 RESID 26 (L): H 7.965 7.965 7.808 0.157 RESID 27 (Y): N 116.521 116.521 118.087 -1.566 RESID 27 (Y): HA 3.776 3.776 4.066 -0.290 RESID 27 (Y): CA 64.410 64.410 59.468 4.942 RESID 27 (Y): CB 38.403 38.403 37.115 1.288 RESID 27 (Y): H 8.097 8.097 7.984 0.113 RESID 28 (D): N 123.384 123.384 119.033 4.351 RESID 28 (D): HA 4.476 4.476 4.380 0.096 RESID 28 (D): CA 58.540 58.540 57.894 0.646 RESID 28 (D): CB 41.394 41.394 40.568 0.826 RESID 28 (D): H 8.355 8.355 7.892 0.463 RESID 29 (V): N 121.272 121.272 120.176 1.096 RESID 29 (V): HA 3.713 3.713 3.679 0.034 RESID 29 (V): CA 66.650 66.650 66.384 0.266 RESID 29 (V): CB 31.918 31.918 31.702 0.216 RESID 29 (V): H 8.252 8.252 7.674 0.578 RESID 30 (L): N 122.443 122.443 120.299 2.144 RESID 30 (L): HA 4.043 4.043 4.061 -0.018 RESID 30 (L): CA 58.880 58.880 58.350 0.530 RESID 30 (L): CB 42.281 42.281 41.657 0.624 RESID 30 (L): H 7.987 7.987 8.319 -0.332 RESID 31 (R): N 122.386 122.386 118.773 3.613 RESID 31 (R): HA 4.016 4.016 3.998 0.018 RESID 31 (R): CA 60.380 60.380 59.612 0.768 RESID 31 (R): CB 30.400 30.400 30.198 0.202 RESID 31 (R): H 8.637 8.637 8.260 0.377 RESID 32 (M): N 120.006 120.006 118.889 1.117 RESID 32 (M): HA 4.359 4.359 4.389 -0.030 RESID 32 (M): CA 58.490 58.490 58.150 0.340 RESID 32 (M): CB 31.677 31.677 31.815 -0.138 RESID 32 (M): H 8.327 8.327 7.883 0.444 RESID 33 (Y): N 123.220 123.220 121.375 1.845 RESID 33 (Y): HA 4.724 4.724 4.129 0.595 RESID 33 (Y): CA 61.000 61.000 60.802 0.198 RESID 33 (Y): CB 39.687 39.687 37.809 1.879 RESID 33 (Y): H 8.054 8.054 8.129 -0.075 RESID 34 (H): N 120.860 120.860 117.751 3.109 RESID 34 (H): HA 3.776 3.776 4.063 -0.287 RESID 34 (H): CA 60.710 60.710 59.508 1.202 RESID 34 (H): CB 31.392 31.392 30.325 1.067 RESID 34 (H): H 8.548 8.548 7.903 0.645 RESID 35 (Q): N 113.582 113.582 118.443 -4.861 RESID 35 (Q): HA 4.000 4.000 4.223 -0.223 RESID 35 (Q): CA 58.680 58.680 57.947 0.733 RESID 35 (Q): CB 30.550 30.550 29.249 1.301 RESID 35 (Q): H 7.542 7.542 8.254 -0.712 RESID 36 (T): N 111.117 111.117 110.945 0.172 RESID 36 (T): HA 4.214 4.214 4.259 -0.045 RESID 36 (T): CA 63.980 63.980 63.316 0.664 RESID 36 (T): CB 71.670 71.670 70.081 1.589 RESID 36 (T): H 8.569 8.569 8.389 0.180 RESID 37 (M): N 120.444 120.444 116.906 3.538 RESID 37 (M): HA 3.740 3.740 4.020 -0.280 RESID 37 (M): CA 56.430 56.430 56.608 -0.178 RESID 37 (M): CB 31.399 31.399 30.451 0.948 RESID 37 (M): H 9.542 9.542 7.919 1.623 RESID 38 (D): N 117.020 117.020 120.785 -3.765 RESID 38 (D): HA 4.944 4.944 4.857 0.087 RESID 38 (D): CA 53.476 53.476 53.275 0.201 RESID 38 (D): CB 42.040 42.040 42.869 -0.829 RESID 38 (D): H 7.456 7.456 7.853 -0.397 RESID 39 (V): N 128.507 128.507 122.570 5.937 RESID 39 (V): HA 3.831 3.831 3.492 0.339 RESID 39 (V): CA 64.840 64.840 62.974 1.866 RESID 39 (V): CB 32.700 32.700 30.930 1.770 RESID 39 (V): H 8.425 8.425 8.643 -0.218 RESID 40 (A): N 125.621 125.621 122.563 3.058 RESID 40 (A): HA 3.987 3.987 4.176 -0.189 RESID 40 (A): CA 55.860 55.860 55.298 0.562 RESID 40 (A): CB 18.470 18.470 18.515 -0.045 RESID 40 (A): H 7.998 7.998 8.233 -0.235 RESID 41 (V): N 122.132 122.132 118.551 3.581 RESID 41 (V): HA 3.571 3.571 3.804 -0.233 RESID 41 (V): CA 66.680 66.680 65.248 1.432 RESID 41 (V): CB 32.702 32.702 31.111 1.591 RESID 41 (V): H 7.663 7.663 7.497 0.166 RESID 42 (L): N 120.190 120.190 120.688 -0.498 RESID 42 (L): HA 4.260 4.260 3.887 0.373 RESID 42 (L): CA 58.990 58.990 57.990 1.000 RESID 42 (L): CB 40.705 40.705 41.594 -0.889 RESID 42 (L): H 7.361 7.361 7.211 0.150 RESID 43 (V): N 116.802 116.802 118.103 -1.301 RESID 43 (V): HA 3.417 3.417 3.938 -0.521 RESID 43 (V): CA 68.780 68.780 65.522 3.258 RESID 43 (V): CB 31.980 31.980 30.592 1.388 RESID 43 (V): H 8.062 8.062 7.789 0.273 RESID 44 (G): N 106.242 106.242 107.854 -1.612 RESID 44 (G): CA 48.316 48.316 47.438 0.878 RESID 44 (G): H 7.901 7.901 7.869 0.032 RESID 45 (D): N 123.359 123.359 123.357 0.002 RESID 45 (D): HA 4.665 4.665 4.526 0.139 RESID 45 (D): CA 57.760 57.760 57.978 -0.218 RESID 45 (D): CB 40.868 40.868 40.878 -0.010 RESID 45 (D): H 8.680 8.680 7.859 0.821 RESID 46 (L): N 123.201 123.201 120.766 2.435 RESID 46 (L): HA 4.066 4.066 3.628 0.438 RESID 46 (L): CA 58.120 58.120 57.789 0.331 RESID 46 (L): CB 42.999 42.999 41.442 1.557 RESID 46 (L): H 9.018 9.018 8.427 0.591 RESID 47 (K): N 119.196 119.196 118.571 0.625 RESID 47 (K): HA 3.970 3.970 4.215 -0.245 RESID 47 (K): CA 60.290 60.290 59.823 0.467 RESID 47 (K): CB 33.141 33.141 32.209 0.932 RESID 47 (K): H 8.017 8.017 7.684 0.334 RESID 48 (L): N 116.358 116.358 120.088 -3.730 RESID 48 (L): HA 4.161 4.161 3.982 0.179 RESID 48 (L): CA 57.670 57.670 57.897 -0.227 RESID 48 (L): CB 42.160 42.160 42.373 -0.213 RESID 48 (L): H 7.143 7.143 7.508 -0.365 RESID 49 (V): N 112.662 112.662 114.261 -1.599 RESID 49 (V): HA 4.473 4.473 3.941 0.532 RESID 49 (V): CA 62.060 62.060 62.332 -0.272 RESID 49 (V): CB 35.166 35.166 32.557 2.608 RESID 49 (V): H 7.266 7.266 7.390 -0.124 RESID 50 (I): N 124.631 124.631 117.928 6.703 RESID 50 (I): HA 3.845 3.845 4.336 -0.491 RESID 50 (I): CA 61.590 61.590 60.493 1.097 RESID 50 (I): CB 35.161 35.161 38.260 -3.099 RESID 50 (I): H 8.475 8.475 7.525 0.950 RESID 51 (N): N 119.027 119.027 118.829 0.198 RESID 51 (N): HA 4.707 4.707 4.678 0.029 RESID 51 (N): CA 53.448 53.448 53.356 0.092 RESID 51 (N): CB 38.961 38.961 38.360 0.601 RESID 51 (N): H 7.347 7.347 8.074 -0.727 RESID 52 (E): N 115.889 115.889 118.716 -2.827 RESID 52 (E): HA 4.888 4.888 4.758 0.130 RESID 52 (E): CA 54.785 54.785 52.908 1.877 RESID 52 (E): CB 31.020 31.020 30.867 0.153 RESID 52 (E): H 7.438 7.438 7.445 -0.007 RESID 53 (P): HA 4.210 4.210 4.221 -0.011 RESID 53 (P): CA 66.960 66.960 65.141 1.819 RESID 53 (P): CB 32.948 32.948 31.838 1.110 RESID 54 (S): N 113.711 113.711 112.140 1.571 RESID 54 (S): HA 4.173 4.173 4.349 -0.176 RESID 54 (S): CA 61.650 61.650 60.798 0.852 RESID 54 (S): CB 62.930 62.930 63.181 -0.251 RESID 54 (S): H 8.946 8.946 8.227 0.719 RESID 55 (R): N 116.455 116.455 119.608 -3.153 RESID 55 (R): HA 4.404 4.404 4.408 -0.004 RESID 55 (R): CA 57.310 57.310 56.879 0.431 RESID 55 (R): CB 33.612 33.612 30.400 3.212 RESID 55 (R): H 7.759 7.759 7.698 0.061 RESID 56 (L): N 121.468 121.468 123.161 -1.693 RESID 56 (L): HA 4.135 4.135 4.285 -0.150 RESID 56 (L): CA 59.900 59.900 59.946 -0.046 RESID 56 (L): CB 40.997 40.997 39.559 1.438 RESID 56 (L): H 7.472 7.472 8.473 -1.001 RESID 57 (P): HA 4.696 4.696 4.221 0.475 RESID 57 (P): CA 66.180 66.180 66.043 0.137 RESID 57 (P): CB 32.390 32.390 31.181 1.209 RESID 58 (L): N 119.923 119.923 117.845 2.078 RESID 58 (L): HA 4.050 4.050 4.140 -0.090 RESID 58 (L): CA 58.320 58.320 57.601 0.719 RESID 58 (L): CB 42.028 42.028 41.502 0.527 RESID 58 (L): H 8.734 8.734 7.789 0.945 RESID 59 (F): N 116.632 116.632 120.877 -4.245 RESID 59 (F): HA 4.479 4.479 4.187 0.292 RESID 59 (F): CA 63.080 63.080 61.590 1.490 RESID 59 (F): CB 38.852 38.852 38.960 -0.108 RESID 59 (F): H 8.312 8.312 8.294 0.018 RESID 60 (D): N 120.603 120.603 118.296 2.307 RESID 60 (D): HA 4.671 4.671 4.514 0.157 RESID 60 (D): CA 57.870 57.870 57.035 0.835 RESID 60 (D): CB 41.541 41.541 41.063 0.478 RESID 60 (D): H 7.462 7.462 7.802 -0.340 RESID 61 (A): N 122.470 122.470 123.552 -1.082 RESID 61 (A): HA 4.261 4.261 4.052 0.209 RESID 61 (A): CA 54.546 54.546 54.563 -0.017 RESID 61 (A): CB 18.880 18.880 18.429 0.451 RESID 61 (A): H 7.664 7.664 7.665 -0.001 RESID 62 (I): N 115.525 115.525 118.259 -2.734 RESID 62 (I): HA 3.682 3.682 3.006 0.676 RESID 62 (I): CA 63.420 63.420 63.568 -0.148 RESID 62 (I): CB 40.155 40.155 37.944 2.212 RESID 62 (I): H 7.653 7.653 7.673 -0.020 RESID 63 (R): N 121.016 121.016 120.900 0.116 RESID 63 (R): HA 3.474 3.474 4.244 -0.770 RESID 63 (R): CA 62.370 62.370 61.689 0.681 RESID 63 (R): H 6.917 6.917 7.511 -0.594 RESID 64 (P): HA 4.311 4.311 4.213 0.098 RESID 64 (P): CA 65.740 65.740 65.621 0.119 RESID 64 (P): CB 32.187 32.187 31.033 1.154 RESID 65 (L): N 114.713 114.713 115.274 -0.561 RESID 65 (L): HA 3.920 3.920 4.106 -0.186 RESID 65 (L): CA 55.660 55.660 56.241 -0.581 RESID 65 (L): CB 42.108 42.108 41.876 0.232 RESID 65 (L): H 8.074 8.074 7.490 0.584 RESID 66 (I): N 120.129 120.129 118.967 1.162 RESID 66 (I): HA 4.305 4.305 4.070 0.235 RESID 66 (I): CA 56.760 56.760 61.952 -5.192 RESID 66 (I): CB 36.644 36.644 37.639 -0.995 RESID 66 (I): H 7.398 7.398 7.629 -0.231 RESID 67 (P): HA 4.305 4.305 4.416 -0.111 RESID 67 (P): CA 63.640 63.640 62.371 1.269 RESID 67 (P): CB 33.289 33.289 32.549 0.740 RESID 68 (L): N 124.673 124.673 122.313 2.360 RESID 68 (L): HA 3.850 3.850 3.976 -0.126 RESID 68 (L): CA 59.620 59.620 59.375 0.245 RESID 68 (L): CB 42.467 42.467 42.084 0.383 RESID 68 (L): H 8.471 8.471 8.469 0.002 RESID 69 (K): N 115.247 115.247 118.930 -3.683 RESID 69 (K): HA 4.169 4.169 4.014 0.155 RESID 69 (K): CA 59.020 59.020 59.099 -0.079 RESID 69 (K): CB 32.506 32.506 31.807 0.699 RESID 69 (K): H 8.536 8.536 8.385 0.151 RESID 70 (H): N 118.849 118.849 117.367 1.482 RESID 70 (H): HA 5.225 5.225 4.402 0.823 RESID 70 (H): CA 54.889 54.889 58.302 -3.413 RESID 70 (H): CB 35.038 35.038 29.604 5.434 RESID 70 (H): H 8.060 8.060 8.387 -0.327 RESID 71 (Q): N 122.130 122.130 119.760 2.370 RESID 71 (Q): HA 3.699 3.699 4.219 -0.520 RESID 71 (Q): CA 61.690 61.690 59.457 2.233 RESID 71 (Q): CB 29.250 29.250 28.807 0.443 RESID 71 (Q): H 7.732 7.732 8.482 -0.750 RESID 72 (V): N 119.182 119.182 119.957 -0.775 RESID 72 (V): HA 3.808 3.808 3.670 0.138 RESID 72 (V): CA 67.220 67.220 66.571 0.649 RESID 72 (V): CB 31.814 31.814 31.454 0.360 RESID 72 (V): H 8.203 8.203 7.979 0.224 RESID 73 (E): N 121.878 121.878 119.853 2.025 RESID 73 (E): HA 3.978 3.978 4.091 -0.113 RESID 73 (E): CA 60.100 60.100 59.436 0.664 RESID 73 (E): CB 30.660 30.660 29.763 0.897 RESID 73 (E): H 8.136 8.136 7.926 0.210 RESID 74 (Y): N 119.780 119.780 121.271 -1.491 RESID 74 (Y): HA 3.677 3.677 4.264 -0.587 RESID 74 (Y): CA 63.310 63.310 59.572 3.738 RESID 74 (Y): CB 40.020 40.020 38.397 1.623 RESID 74 (Y): H 8.491 8.491 8.541 -0.050 RESID 75 (D): N 120.231 120.231 119.376 0.855 RESID 75 (D): HA 4.143 4.143 4.181 -0.038 RESID 75 (D): CA 57.560 57.560 56.962 0.598 RESID 75 (D): CB 40.578 40.578 40.507 0.071 RESID 75 (D): H 8.566 8.566 8.476 0.090 RESID 76 (Q): N 118.324 118.324 118.940 -0.616 RESID 76 (Q): HA 4.056 4.056 4.065 -0.009 RESID 76 (Q): CA 58.430 58.430 58.784 -0.354 RESID 76 (Q): CB 29.430 29.430 28.968 0.462 RESID 76 (Q): H 7.844 7.844 7.771 0.073 RESID 77 (L): N 117.932 117.932 117.174 0.758 RESID 77 (L): HA 4.197 4.197 4.148 0.049 RESID 77 (L): CA 55.910 55.910 56.367 -0.457 RESID 77 (L): CB 45.404 45.404 42.588 2.816 RESID 77 (L): H 7.665 7.665 7.628 0.037 RESID 78 (T): N 110.323 110.323 110.759 -0.436 RESID 78 (T): HA 3.709 3.709 4.349 -0.640 RESID 78 (T): CA 59.750 59.750 59.526 0.224 RESID 78 (T): CB 69.110 69.110 69.513 -0.403 RESID 78 (T): H 7.130 7.130 7.572 -0.442 RESID 79 (P): HA 4.246 4.246 4.382 -0.136 RESID 79 (P): CA 63.680 63.680 63.197 0.483 RESID 79 (P): CB 32.391 32.391 30.121 2.270 N HA C CA CB H RESID 3 (R): 0.888 0.006 ----- -0.637 -0.114 0.125 RESID 4 (K): 2.781 0.062 ----- 0.310 1.466 -0.183 RESID 5 (V): 2.150 -0.014 ----- 1.128 0.710 0.059 RESID 6 (A): -0.097 -0.247 ----- 0.708 0.974 0.926 RESID 7 (R): 1.364 0.151 ----- 0.528 0.906 0.188 RESID 8 (E): -0.049 0.083 ----- 0.599 0.497 0.137 RESID 9 (F): 1.424 -0.294 ----- 3.074 1.062 0.023 RESID 10 (R): -1.021 0.375 ----- 0.086 0.857 -0.026 RESID 11 (H): -0.962 0.165 ----- 0.382 0.199 -0.223 RESID 12 (K): 0.897 -0.116 ----- 0.313 0.187 -0.015 RESID 13 (V): -0.064 -0.583 ----- 1.130 0.790 -0.341 RESID 14 (D): -1.729 -0.061 ----- 0.429 0.586 0.479 RESID 15 (F): -0.938 0.139 ----- -0.454 1.137 -0.009 RESID 16 (L): -0.533 -0.016 ----- 1.378 2.524 -0.265 RESID 17 (I): 2.897 -0.394 ----- 1.513 1.266 0.874 RESID 18 (E): 0.407 0.192 ----- 0.054 1.139 -0.333 RESID 19 (N): 1.502 0.133 ----- -0.498 1.973 -0.466 RESID 20 (D): 7.372 -0.342 ----- 2.335 0.177 0.345 RESID 21 (A): -0.994 0.141 ----- 0.812 0.347 0.194 RESID 22 (E): 0.654 0.157 ----- 0.048 2.723 -1.175 RESID 23 (K): 3.253 0.098 ----- 2.731 1.250 -0.121 RESID 24 (D): -1.605 0.045 ----- 1.213 -0.167 0.500 RESID 25 (Y): -0.832 0.041 ----- 0.679 -0.072 -0.845 RESID 26 (L): 1.206 -0.291 ----- 1.457 0.319 0.157 RESID 27 (Y): -1.566 -0.290 ----- 4.942 1.288 0.113 RESID 28 (D): 4.351 0.096 ----- 0.646 0.826 0.463 RESID 29 (V): 1.096 0.034 ----- 0.266 0.216 0.578 RESID 30 (L): 2.144 -0.018 ----- 0.530 0.624 -0.332 RESID 31 (R): 3.613 0.018 ----- 0.768 0.202 0.377 RESID 32 (M): 1.117 -0.030 ----- 0.340 -0.138 0.444 RESID 33 (Y): 1.845 0.595 ----- 0.198 1.879 -0.075 RESID 34 (H): 3.109 -0.287 ----- 1.202 1.067 0.645 RESID 35 (Q): -4.861 -0.223 ----- 0.733 1.301 -0.712 RESID 36 (T): 0.172 -0.045 ----- 0.664 1.589 0.180 RESID 37 (M): 3.538 -0.280 ----- -0.178 0.948 1.623 RESID 38 (D): -3.765 0.087 ----- 0.201 -0.829 -0.397 RESID 39 (V): 5.937 0.339 ----- 1.866 1.770 -0.218 RESID 40 (A): 3.058 -0.189 ----- 0.562 -0.045 -0.235 RESID 41 (V): 3.581 -0.233 ----- 1.432 1.591 0.166 RESID 42 (L): -0.498 0.373 ----- 1.000 -0.889 0.150 RESID 43 (V): -1.301 -0.521 ----- 3.258 1.388 0.273 RESID 44 (G): -1.612 ----- ----- 0.878 ----- 0.032 RESID 45 (D): 0.002 0.139 ----- -0.218 -0.010 0.821 RESID 46 (L): 2.435 0.438 ----- 0.331 1.557 0.591 RESID 47 (K): 0.625 -0.245 ----- 0.467 0.932 0.334 RESID 48 (L): -3.730 0.179 ----- -0.227 -0.213 -0.365 RESID 49 (V): -1.599 0.532 ----- -0.272 2.608 -0.124 RESID 50 (I): 6.703 -0.491 ----- 1.097 -3.099 0.950 RESID 51 (N): 0.198 0.029 ----- 0.092 0.601 -0.727 RESID 52 (E): -2.827 0.130 ----- 1.877 0.153 -0.007 RESID 53 (P): ----- -0.011 ----- 1.819 1.110 ----- RESID 54 (S): 1.571 -0.176 ----- 0.852 -0.251 0.719 RESID 55 (R): -3.153 -0.004 ----- 0.431 3.212 0.061 RESID 56 (L): -1.693 -0.150 ----- -0.046 1.438 -1.001 RESID 57 (P): ----- 0.475 ----- 0.137 1.209 ----- RESID 58 (L): 2.078 -0.090 ----- 0.719 0.527 0.945 RESID 59 (F): -4.245 0.292 ----- 1.490 -0.108 0.018 RESID 60 (D): 2.307 0.157 ----- 0.835 0.478 -0.340 RESID 61 (A): -1.082 0.209 ----- -0.017 0.451 -0.001 RESID 62 (I): -2.734 0.676 ----- -0.148 2.212 -0.020 RESID 63 (R): 0.116 -0.770 ----- 0.681 ----- -0.594 RESID 64 (P): ----- 0.098 ----- 0.119 1.154 ----- RESID 65 (L): -0.561 -0.186 ----- -0.581 0.232 0.584 RESID 66 (I): 1.162 0.235 ----- -5.192 -0.995 -0.231 RESID 67 (P): ----- -0.111 ----- 1.269 0.740 ----- RESID 68 (L): 2.360 -0.126 ----- 0.245 0.383 0.002 RESID 69 (K): -3.683 0.155 ----- -0.079 0.699 0.151 RESID 70 (H): 1.482 0.823 ----- -3.413 5.434 -0.327 RESID 71 (Q): 2.370 -0.520 ----- 2.233 0.443 -0.750 RESID 72 (V): -0.775 0.138 ----- 0.649 0.360 0.224 RESID 73 (E): 2.025 -0.113 ----- 0.664 0.897 0.210 RESID 74 (Y): -1.491 -0.587 ----- 3.738 1.623 -0.050 RESID 75 (D): 0.855 -0.038 ----- 0.598 0.071 0.090 RESID 76 (Q): -0.616 -0.009 ----- -0.354 0.462 0.073 RESID 77 (L): 0.758 0.049 ----- -0.457 2.816 0.037 RESID 78 (T): -0.436 -0.640 ----- 0.224 -0.403 -0.442 RESID 79 (P): ----- -0.136 ----- 0.483 2.270 ----- DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 72 Average Difference: -0.505 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 79 Average Difference: 0.010 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 78 Average Difference: -0.648 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 76 Average Difference: -0.825 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 72 Average Difference: -0.054 +/- 0.487 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.798 -0.268 RESID 2 (D): CA 55.590 55.590 53.659 1.931 RESID 2 (D): CB 41.693 41.693 42.799 -1.106 RESID 3 (R): N 121.498 121.498 120.900 0.598 RESID 3 (R): HA 4.241 4.241 4.202 0.039 RESID 3 (R): CA 57.670 57.670 58.119 -0.449 RESID 3 (R): CB 30.510 30.510 30.475 0.035 RESID 3 (R): H 8.382 8.382 8.514 -0.132 RESID 4 (K): N 122.257 122.257 120.661 1.596 RESID 4 (K): HA 4.058 4.058 4.081 -0.023 RESID 4 (K): CA 59.710 59.710 59.098 0.612 RESID 4 (K): CB 33.276 33.276 31.971 1.305 RESID 4 (K): H 8.226 8.226 8.369 -0.143 RESID 5 (V): N 120.494 120.494 117.786 2.708 RESID 5 (V): HA 3.721 3.721 3.779 -0.058 RESID 5 (V): CA 66.650 66.650 65.556 1.094 RESID 5 (V): CB 32.074 32.074 31.593 0.481 RESID 5 (V): H 8.109 8.109 8.177 -0.068 RESID 6 (A): N 123.149 123.149 123.049 0.100 RESID 6 (A): HA 4.035 4.035 4.224 -0.189 RESID 6 (A): CA 55.890 55.890 55.130 0.760 RESID 6 (A): CB 19.260 19.260 18.269 0.991 RESID 6 (A): H 8.374 8.374 7.552 0.822 RESID 7 (R): N 119.587 119.587 118.683 0.904 RESID 7 (R): HA 4.001 4.001 3.919 0.082 RESID 7 (R): CA 59.770 59.770 59.346 0.424 RESID 7 (R): CB 30.770 30.770 30.037 0.733 RESID 7 (R): H 7.992 7.992 7.756 0.236 RESID 8 (E): N 119.745 119.745 120.001 -0.256 RESID 8 (E): HA 4.058 4.058 3.959 0.099 RESID 8 (E): CA 59.770 59.770 59.399 0.371 RESID 8 (E): CB 29.950 29.950 29.763 0.187 RESID 8 (E): H 8.165 8.165 8.188 -0.023 RESID 9 (F): N 121.436 121.436 119.712 1.724 RESID 9 (F): HA 4.127 4.127 4.403 -0.276 RESID 9 (F): CA 63.020 63.020 59.834 3.186 RESID 9 (F): CB 39.623 39.623 38.435 1.188 RESID 9 (F): H 8.180 8.180 8.335 -0.155 RESID 10 (R): N 119.028 119.028 120.071 -1.043 RESID 10 (R): HA 3.861 3.861 3.574 0.287 RESID 10 (R): CA 59.580 59.580 59.515 0.065 RESID 10 (R): CB 30.320 30.320 29.492 0.828 RESID 10 (R): H 7.910 7.910 7.890 0.020 RESID 11 (H): N 116.563 116.563 117.560 -0.997 RESID 11 (H): HA 4.456 4.456 4.290 0.166 RESID 11 (H): CA 59.180 59.180 59.195 -0.015 RESID 11 (H): CB 30.030 30.030 29.824 0.206 RESID 11 (H): H 8.001 8.001 8.163 -0.162 RESID 12 (K): N 120.773 120.773 120.147 0.626 RESID 12 (K): HA 4.008 4.008 4.127 -0.119 RESID 12 (K): CA 59.980 59.980 59.604 0.376 RESID 12 (K): CB 32.693 32.693 32.561 0.132 RESID 12 (K): H 7.796 7.796 7.785 0.011 RESID 13 (V): N 120.125 120.125 120.368 -0.243 RESID 13 (V): HA 3.111 3.111 3.567 -0.456 RESID 13 (V): CA 68.180 68.180 67.034 1.146 RESID 13 (V): CB 32.140 32.140 31.667 0.473 RESID 13 (V): H 7.821 7.821 8.130 -0.309 RESID 14 (D): N 117.462 117.462 119.157 -1.695 RESID 14 (D): HA 4.262 4.262 4.289 -0.027 RESID 14 (D): CA 57.400 57.400 57.209 0.191 RESID 14 (D): CB 41.314 41.314 40.841 0.473 RESID 14 (D): H 8.276 8.276 7.761 0.515 RESID 15 (F): N 117.914 117.914 118.938 -1.024 RESID 15 (F): HA 4.362 4.362 4.230 0.132 RESID 15 (F): CA 60.190 60.190 60.449 -0.259 RESID 15 (F): CB 40.698 40.698 39.518 1.180 RESID 15 (F): H 7.664 7.664 7.705 -0.041 RESID 16 (L): N 116.737 116.737 116.356 0.381 RESID 16 (L): HA 4.234 4.234 4.255 -0.021 RESID 16 (L): CA 56.420 56.420 54.565 1.855 RESID 16 (L): CB 45.078 45.078 42.337 2.741 RESID 16 (L): H 7.658 7.658 7.974 -0.316 RESID 17 (I): N 120.533 120.533 117.472 3.061 RESID 17 (I): HA 4.108 4.108 4.401 -0.293 RESID 17 (I): CA 60.540 60.540 58.897 1.643 RESID 17 (I): CB 38.357 38.357 37.062 1.294 RESID 17 (I): H 8.336 8.336 7.182 1.154 RESID 18 (E): N 124.531 124.531 123.747 0.784 RESID 18 (E): HA 4.210 4.210 3.989 0.221 RESID 18 (E): CA 58.600 58.600 58.448 0.152 RESID 18 (E): CB 31.010 31.010 29.843 1.167 RESID 18 (E): H 8.276 8.276 8.620 -0.344 RESID 19 (N): N 117.630 117.630 115.705 1.925 RESID 19 (N): HA 4.805 4.805 4.616 0.189 RESID 19 (N): CA 53.738 53.738 53.713 0.025 RESID 19 (N): CB 41.178 41.178 39.240 1.938 RESID 19 (N): H 7.700 7.700 8.185 -0.485 RESID 20 (D): N 127.428 127.428 117.173 10.255 RESID 20 (D): HA 4.249 4.249 4.622 -0.373 RESID 20 (D): CA 58.850 58.850 55.948 2.902 RESID 20 (D): CB 41.314 41.314 41.065 0.249 RESID 20 (D): H 8.998 8.998 8.546 0.452 RESID 21 (A): N 122.271 122.271 123.351 -1.080 RESID 21 (A): HA 4.260 4.260 4.125 0.135 RESID 21 (A): CA 56.000 56.000 55.196 0.804 RESID 21 (A): CB 18.650 18.650 18.164 0.486 RESID 21 (A): H 8.346 8.346 8.159 0.187 RESID 22 (E): N 118.716 118.716 118.214 0.502 RESID 22 (E): HA 4.114 4.114 4.057 0.057 RESID 22 (E): CA 60.360 60.360 60.032 0.328 RESID 22 (E): CB 31.772 31.772 28.970 2.802 RESID 22 (E): H 7.724 7.724 8.888 -1.164 RESID 23 (K): N 121.088 121.088 117.586 3.502 RESID 23 (K): HA 3.811 3.811 3.923 -0.112 RESID 23 (K): CA 61.670 61.670 59.067 2.603 RESID 23 (K): CB 33.070 33.070 31.940 1.130 RESID 23 (K): H 7.618 7.618 8.217 -0.599 RESID 24 (D): N 119.010 119.010 121.217 -2.207 RESID 24 (D): HA 4.489 4.489 4.709 -0.220 RESID 24 (D): CA 58.510 58.510 57.634 0.876 RESID 24 (D): CB 40.837 40.837 40.733 0.104 RESID 24 (D): H 8.424 8.424 7.991 0.433 RESID 25 (Y): N 120.417 120.417 120.805 -0.388 RESID 25 (Y): HA 4.243 4.243 4.216 0.027 RESID 25 (Y): CA 62.190 62.190 61.276 0.914 RESID 25 (Y): CB 38.499 38.499 38.562 -0.063 RESID 25 (Y): H 7.676 7.676 8.398 -0.722 RESID 26 (L): N 120.960 120.960 120.127 0.833 RESID 26 (L): HA 3.601 3.601 3.871 -0.270 RESID 26 (L): CA 59.440 59.440 58.547 0.893 RESID 26 (L): CB 42.151 42.151 41.702 0.449 RESID 26 (L): H 7.965 7.965 7.888 0.077 RESID 27 (Y): N 116.521 116.521 118.241 -1.720 RESID 27 (Y): HA 3.776 3.776 4.062 -0.286 RESID 27 (Y): CA 64.410 64.410 60.632 3.778 RESID 27 (Y): CB 38.403 38.403 37.337 1.066 RESID 27 (Y): H 8.097 8.097 7.972 0.125 RESID 28 (D): N 123.384 123.384 119.750 3.634 RESID 28 (D): HA 4.476 4.476 4.399 0.077 RESID 28 (D): CA 58.540 58.540 57.654 0.886 RESID 28 (D): CB 41.394 41.394 40.627 0.767 RESID 28 (D): H 8.355 8.355 7.898 0.457 RESID 29 (V): N 121.272 121.272 119.669 1.603 RESID 29 (V): HA 3.713 3.713 3.499 0.214 RESID 29 (V): CA 66.650 66.650 66.684 -0.034 RESID 29 (V): CB 31.918 31.918 31.595 0.323 RESID 29 (V): H 8.252 8.252 7.736 0.516 RESID 30 (L): N 122.443 122.443 119.814 2.629 RESID 30 (L): HA 4.043 4.043 4.064 -0.021 RESID 30 (L): CA 58.880 58.880 58.327 0.553 RESID 30 (L): CB 42.281 42.281 41.484 0.797 RESID 30 (L): H 7.987 7.987 8.277 -0.290 RESID 31 (R): N 122.386 122.386 118.900 3.486 RESID 31 (R): HA 4.016 4.016 3.992 0.024 RESID 31 (R): CA 60.380 60.380 59.857 0.523 RESID 31 (R): CB 30.400 30.400 30.262 0.139 RESID 31 (R): H 8.637 8.637 8.464 0.173 RESID 32 (M): N 120.006 120.006 119.474 0.532 RESID 32 (M): HA 4.359 4.359 4.251 0.108 RESID 32 (M): CA 58.490 58.490 58.925 -0.435 RESID 32 (M): CB 31.677 31.677 32.172 -0.495 RESID 32 (M): H 8.327 8.327 7.869 0.458 RESID 33 (Y): N 123.220 123.220 119.585 3.635 RESID 33 (Y): HA 4.724 4.724 4.144 0.580 RESID 33 (Y): CA 61.000 61.000 61.299 -0.299 RESID 33 (Y): CB 39.687 39.687 37.884 1.803 RESID 33 (Y): H 8.054 8.054 8.092 -0.038 RESID 34 (H): N 120.860 120.860 118.046 2.814 RESID 34 (H): HA 3.776 3.776 4.389 -0.613 RESID 34 (H): CA 60.710 60.710 59.569 1.141 RESID 34 (H): CB 31.392 31.392 30.604 0.788 RESID 34 (H): H 8.548 8.548 8.009 0.539 RESID 35 (Q): N 113.582 113.582 118.656 -5.074 RESID 35 (Q): HA 4.000 4.000 4.271 -0.271 RESID 35 (Q): CA 58.680 58.680 58.474 0.206 RESID 35 (Q): CB 30.550 30.550 29.634 0.916 RESID 35 (Q): H 7.542 7.542 8.479 -0.937 RESID 36 (T): N 111.117 111.117 110.704 0.413 RESID 36 (T): HA 4.214 4.214 4.265 -0.051 RESID 36 (T): CA 63.980 63.980 62.660 1.319 RESID 36 (T): CB 71.670 71.670 69.556 2.114 RESID 36 (T): H 8.569 8.569 8.212 0.357 RESID 37 (M): N 120.444 120.444 118.220 2.224 RESID 37 (M): HA 3.740 3.740 4.444 -0.704 RESID 37 (M): CA 56.430 56.430 56.152 0.278 RESID 37 (M): CB 31.399 31.399 31.042 0.357 RESID 37 (M): H 9.542 9.542 8.242 1.300 RESID 38 (D): N 117.020 117.020 119.755 -2.735 RESID 38 (D): HA 4.944 4.944 4.707 0.237 RESID 38 (D): CA 53.476 53.476 52.671 0.805 RESID 38 (D): CB 42.040 42.040 41.931 0.109 RESID 38 (D): H 7.456 7.456 7.849 -0.393 RESID 39 (V): N 128.507 128.507 126.051 2.456 RESID 39 (V): HA 3.831 3.831 3.347 0.484 RESID 39 (V): CA 64.840 64.840 64.349 0.491 RESID 39 (V): CB 32.700 32.700 31.463 1.237 RESID 39 (V): H 8.425 8.425 8.538 -0.113 RESID 40 (A): N 125.621 125.621 121.705 3.916 RESID 40 (A): HA 3.987 3.987 4.032 -0.045 RESID 40 (A): CA 55.860 55.860 54.937 0.923 RESID 40 (A): CB 18.470 18.470 18.479 -0.009 RESID 40 (A): H 7.998 7.998 7.731 0.267 RESID 41 (V): N 122.132 122.132 118.353 3.779 RESID 41 (V): HA 3.571 3.571 3.732 -0.161 RESID 41 (V): CA 66.680 66.680 66.035 0.645 RESID 41 (V): CB 32.702 32.702 31.462 1.240 RESID 41 (V): H 7.663 7.663 7.482 0.181 RESID 42 (L): N 120.190 120.190 120.443 -0.253 RESID 42 (L): HA 4.260 4.260 3.975 0.285 RESID 42 (L): CA 58.990 58.990 58.674 0.316 RESID 42 (L): CB 40.705 40.705 41.491 -0.786 RESID 42 (L): H 7.361 7.361 7.258 0.103 RESID 43 (V): N 116.802 116.802 118.849 -2.047 RESID 43 (V): HA 3.417 3.417 3.668 -0.251 RESID 43 (V): CA 68.780 68.780 66.109 2.671 RESID 43 (V): CB 31.980 31.980 30.564 1.416 RESID 43 (V): H 8.062 8.062 7.774 0.288 RESID 44 (G): N 106.242 106.242 107.676 -1.434 RESID 44 (G): CA 48.316 48.316 47.302 1.014 RESID 44 (G): H 7.901 7.901 7.742 0.159 RESID 45 (D): N 123.359 123.359 123.802 -0.443 RESID 45 (D): HA 4.665 4.665 4.598 0.067 RESID 45 (D): CA 57.760 57.760 57.810 -0.050 RESID 45 (D): CB 40.868 40.868 40.373 0.494 RESID 45 (D): H 8.680 8.680 7.821 0.859 RESID 46 (L): N 123.201 123.201 120.306 2.895 RESID 46 (L): HA 4.066 4.066 3.918 0.148 RESID 46 (L): CA 58.120 58.120 58.363 -0.243 RESID 46 (L): CB 42.999 42.999 42.170 0.829 RESID 46 (L): H 9.018 9.018 8.591 0.427 RESID 47 (K): N 119.196 119.196 118.889 0.307 RESID 47 (K): HA 3.970 3.970 3.768 0.202 RESID 47 (K): CA 60.290 60.290 59.602 0.688 RESID 47 (K): CB 33.141 33.141 32.125 1.016 RESID 47 (K): H 8.017 8.017 7.653 0.364 RESID 48 (L): N 116.358 116.358 119.858 -3.500 RESID 48 (L): HA 4.161 4.161 4.050 0.111 RESID 48 (L): CA 57.670 57.670 57.836 -0.166 RESID 48 (L): CB 42.160 42.160 42.524 -0.364 RESID 48 (L): H 7.143 7.143 7.764 -0.621 RESID 49 (V): N 112.662 112.662 115.562 -2.900 RESID 49 (V): HA 4.473 4.473 4.100 0.373 RESID 49 (V): CA 62.060 62.060 62.619 -0.559 RESID 49 (V): CB 35.166 35.166 32.824 2.342 RESID 49 (V): H 7.266 7.266 7.649 -0.383 RESID 50 (I): N 124.631 124.631 117.779 6.852 RESID 50 (I): HA 3.845 3.845 4.364 -0.519 RESID 50 (I): CA 61.590 61.590 60.424 1.166 RESID 50 (I): CB 35.161 35.161 38.388 -3.227 RESID 50 (I): H 8.475 8.475 7.610 0.865 RESID 51 (N): N 119.027 119.027 119.188 -0.161 RESID 51 (N): HA 4.707 4.707 4.461 0.246 RESID 51 (N): CA 53.448 53.448 53.153 0.295 RESID 51 (N): CB 38.961 38.961 38.385 0.576 RESID 51 (N): H 7.347 7.347 7.997 -0.650 RESID 52 (E): N 115.889 115.889 117.681 -1.792 RESID 52 (E): HA 4.888 4.888 4.636 0.252 RESID 52 (E): CA 54.785 54.785 52.936 1.849 RESID 52 (E): CB 31.020 31.020 31.931 -0.911 RESID 52 (E): H 7.438 7.438 7.592 -0.154 RESID 53 (P): HA 4.210 4.210 4.268 -0.058 RESID 53 (P): CA 66.960 66.960 65.535 1.425 RESID 53 (P): CB 32.948 32.948 31.966 0.982 RESID 54 (S): N 113.711 113.711 112.077 1.634 RESID 54 (S): HA 4.173 4.173 4.388 -0.215 RESID 54 (S): CA 61.650 61.650 60.064 1.586 RESID 54 (S): CB 62.930 62.930 63.137 -0.207 RESID 54 (S): H 8.946 8.946 8.227 0.719 RESID 55 (R): N 116.455 116.455 118.612 -2.157 RESID 55 (R): HA 4.404 4.404 4.368 0.036 RESID 55 (R): CA 57.310 57.310 56.524 0.786 RESID 55 (R): CB 33.612 33.612 30.288 3.324 RESID 55 (R): H 7.759 7.759 7.545 0.214 RESID 56 (L): N 121.468 121.468 123.273 -1.805 RESID 56 (L): HA 4.135 4.135 4.250 -0.115 RESID 56 (L): CA 59.900 59.900 59.734 0.166 RESID 56 (L): CB 40.997 40.997 39.514 1.483 RESID 56 (L): H 7.472 7.472 8.146 -0.674 RESID 57 (P): HA 4.696 4.696 4.213 0.483 RESID 57 (P): CA 66.180 66.180 66.233 -0.053 RESID 57 (P): CB 32.390 32.390 31.130 1.260 RESID 58 (L): N 119.923 119.923 117.263 2.660 RESID 58 (L): HA 4.050 4.050 4.165 -0.115 RESID 58 (L): CA 58.320 58.320 57.407 0.913 RESID 58 (L): CB 42.028 42.028 41.584 0.444 RESID 58 (L): H 8.734 8.734 7.516 1.218 RESID 59 (F): N 116.632 116.632 121.251 -4.619 RESID 59 (F): HA 4.479 4.479 4.312 0.167 RESID 59 (F): CA 63.080 63.080 60.493 2.587 RESID 59 (F): CB 38.852 38.852 38.883 -0.031 RESID 59 (F): H 8.312 8.312 8.697 -0.385 RESID 60 (D): N 120.603 120.603 118.686 1.917 RESID 60 (D): HA 4.671 4.671 4.447 0.224 RESID 60 (D): CA 57.870 57.870 56.218 1.652 RESID 60 (D): CB 41.541 41.541 41.022 0.519 RESID 60 (D): H 7.462 7.462 7.821 -0.359 RESID 61 (A): N 122.470 122.470 123.452 -0.982 RESID 61 (A): HA 4.261 4.261 3.925 0.336 RESID 61 (A): CA 54.546 54.546 54.632 -0.086 RESID 61 (A): CB 18.880 18.880 18.523 0.357 RESID 61 (A): H 7.664 7.664 7.554 0.110 RESID 62 (I): N 115.525 115.525 117.748 -2.223 RESID 62 (I): HA 3.682 3.682 2.966 0.716 RESID 62 (I): CA 63.420 63.420 63.234 0.185 RESID 62 (I): CB 40.155 40.155 37.922 2.233 RESID 62 (I): H 7.653 7.653 7.458 0.195 RESID 63 (R): N 121.016 121.016 120.024 0.992 RESID 63 (R): HA 3.474 3.474 3.495 -0.021 RESID 63 (R): CA 62.370 62.370 61.511 0.859 RESID 63 (R): H 6.917 6.917 7.270 -0.353 RESID 64 (P): HA 4.311 4.311 4.111 0.200 RESID 64 (P): CA 65.740 65.740 65.559 0.181 RESID 64 (P): CB 32.187 32.187 31.007 1.180 RESID 65 (L): N 114.713 114.713 115.829 -1.116 RESID 65 (L): HA 3.920 3.920 3.985 -0.065 RESID 65 (L): CA 55.660 55.660 55.911 -0.251 RESID 65 (L): CB 42.108 42.108 41.795 0.312 RESID 65 (L): H 8.074 8.074 7.482 0.592 RESID 66 (I): N 120.129 120.129 118.546 1.583 RESID 66 (I): HA 4.305 4.305 3.829 0.476 RESID 66 (I): CA 56.760 56.760 61.376 -4.616 RESID 66 (I): CB 36.644 36.644 37.265 -0.621 RESID 66 (I): H 7.398 7.398 7.392 0.006 RESID 67 (P): HA 4.305 4.305 4.219 0.086 RESID 67 (P): CA 63.640 63.640 62.449 1.191 RESID 67 (P): CB 33.289 33.289 32.239 1.050 RESID 68 (L): N 124.673 124.673 123.102 1.571 RESID 68 (L): HA 3.850 3.850 3.944 -0.094 RESID 68 (L): CA 59.620 59.620 59.192 0.428 RESID 68 (L): CB 42.467 42.467 41.916 0.551 RESID 68 (L): H 8.471 8.471 8.335 0.136 RESID 69 (K): N 115.247 115.247 116.900 -1.653 RESID 69 (K): HA 4.169 4.169 4.074 0.095 RESID 69 (K): CA 59.020 59.020 59.233 -0.213 RESID 69 (K): CB 32.506 32.506 31.012 1.494 RESID 69 (K): H 8.536 8.536 8.684 -0.148 RESID 70 (H): N 118.849 118.849 118.712 0.137 RESID 70 (H): HA 5.225 5.225 4.423 0.802 RESID 70 (H): CA 54.889 54.889 58.432 -3.543 RESID 70 (H): CB 35.038 35.038 29.613 5.425 RESID 70 (H): H 8.060 8.060 8.396 -0.336 RESID 71 (Q): N 122.130 122.130 119.387 2.743 RESID 71 (Q): HA 3.699 3.699 4.000 -0.301 RESID 71 (Q): CA 61.690 61.690 59.502 2.188 RESID 71 (Q): CB 29.250 29.250 28.733 0.517 RESID 71 (Q): H 7.732 7.732 8.566 -0.834 RESID 72 (V): N 119.182 119.182 119.440 -0.258 RESID 72 (V): HA 3.808 3.808 3.717 0.091 RESID 72 (V): CA 67.220 67.220 66.521 0.699 RESID 72 (V): CB 31.814 31.814 31.118 0.696 RESID 72 (V): H 8.203 8.203 7.574 0.629 RESID 73 (E): N 121.878 121.878 120.204 1.674 RESID 73 (E): HA 3.978 3.978 3.998 -0.020 RESID 73 (E): CA 60.100 60.100 59.347 0.753 RESID 73 (E): CB 30.660 30.660 29.663 0.997 RESID 73 (E): H 8.136 8.136 7.837 0.299 RESID 74 (Y): N 119.780 119.780 120.904 -1.124 RESID 74 (Y): HA 3.677 3.677 4.107 -0.430 RESID 74 (Y): CA 63.310 63.310 61.781 1.529 RESID 74 (Y): CB 40.020 40.020 38.426 1.594 RESID 74 (Y): H 8.491 8.491 8.598 -0.107 RESID 75 (D): N 120.231 120.231 119.157 1.074 RESID 75 (D): HA 4.143 4.143 4.465 -0.322 RESID 75 (D): CA 57.560 57.560 56.350 1.210 RESID 75 (D): CB 40.578 40.578 40.877 -0.299 RESID 75 (D): H 8.566 8.566 8.004 0.562 RESID 76 (Q): N 118.324 118.324 117.495 0.829 RESID 76 (Q): HA 4.056 4.056 4.099 -0.043 RESID 76 (Q): CA 58.430 58.430 58.275 0.155 RESID 76 (Q): CB 29.430 29.430 29.320 0.110 RESID 76 (Q): H 7.844 7.844 7.614 0.230 RESID 77 (L): N 117.932 117.932 116.682 1.250 RESID 77 (L): HA 4.197 4.197 4.344 -0.147 RESID 77 (L): CA 55.910 55.910 55.688 0.222 RESID 77 (L): CB 45.404 45.404 42.413 2.991 RESID 77 (L): H 7.665 7.665 7.558 0.107 RESID 78 (T): N 110.323 110.323 111.077 -0.754 RESID 78 (T): HA 3.709 3.709 4.117 -0.408 RESID 78 (T): CA 59.750 59.750 64.077 -4.327 RESID 78 (T): CB 69.110 69.110 67.289 1.821 RESID 78 (T): H 7.130 7.130 7.757 -0.627 RESID 79 (P): HA 4.246 4.246 4.385 -0.139 RESID 79 (P): CA 63.680 63.680 62.857 0.823 RESID 79 (P): CB 32.391 32.391 32.236 0.155 N HA C CA CB H RESID 3 (R): 0.598 0.039 ----- -0.449 0.035 -0.132 RESID 4 (K): 1.596 -0.023 ----- 0.612 1.305 -0.143 RESID 5 (V): 2.708 -0.058 ----- 1.094 0.481 -0.068 RESID 6 (A): 0.100 -0.189 ----- 0.760 0.991 0.822 RESID 7 (R): 0.904 0.082 ----- 0.424 0.733 0.236 RESID 8 (E): -0.256 0.099 ----- 0.371 0.187 -0.023 RESID 9 (F): 1.724 -0.276 ----- 3.186 1.188 -0.155 RESID 10 (R): -1.043 0.287 ----- 0.065 0.828 0.020 RESID 11 (H): -0.997 0.166 ----- -0.015 0.206 -0.162 RESID 12 (K): 0.626 -0.119 ----- 0.376 0.132 0.011 RESID 13 (V): -0.243 -0.456 ----- 1.146 0.473 -0.309 RESID 14 (D): -1.695 -0.027 ----- 0.191 0.473 0.515 RESID 15 (F): -1.024 0.132 ----- -0.259 1.180 -0.041 RESID 16 (L): 0.381 -0.021 ----- 1.855 2.741 -0.316 RESID 17 (I): 3.061 -0.293 ----- 1.643 1.294 1.154 RESID 18 (E): 0.784 0.221 ----- 0.152 1.167 -0.344 RESID 19 (N): 1.925 0.189 ----- 0.025 1.938 -0.485 RESID 20 (D): 10.255 -0.373 ----- 2.902 0.249 0.452 RESID 21 (A): -1.080 0.135 ----- 0.804 0.486 0.187 RESID 22 (E): 0.502 0.057 ----- 0.328 2.802 -1.164 RESID 23 (K): 3.502 -0.112 ----- 2.603 1.130 -0.599 RESID 24 (D): -2.207 -0.220 ----- 0.876 0.104 0.433 RESID 25 (Y): -0.388 0.027 ----- 0.914 -0.063 -0.722 RESID 26 (L): 0.833 -0.270 ----- 0.893 0.449 0.077 RESID 27 (Y): -1.720 -0.286 ----- 3.778 1.066 0.125 RESID 28 (D): 3.634 0.077 ----- 0.886 0.767 0.457 RESID 29 (V): 1.603 0.214 ----- -0.034 0.323 0.516 RESID 30 (L): 2.629 -0.021 ----- 0.553 0.797 -0.290 RESID 31 (R): 3.486 0.024 ----- 0.523 0.139 0.173 RESID 32 (M): 0.532 0.108 ----- -0.435 -0.495 0.458 RESID 33 (Y): 3.635 0.580 ----- -0.299 1.803 -0.038 RESID 34 (H): 2.814 -0.613 ----- 1.141 0.788 0.539 RESID 35 (Q): -5.074 -0.271 ----- 0.206 0.916 -0.937 RESID 36 (T): 0.413 -0.051 ----- 1.319 2.114 0.357 RESID 37 (M): 2.224 -0.704 ----- 0.278 0.357 1.300 RESID 38 (D): -2.735 0.237 ----- 0.805 0.109 -0.393 RESID 39 (V): 2.456 0.484 ----- 0.491 1.237 -0.113 RESID 40 (A): 3.916 -0.045 ----- 0.923 -0.009 0.267 RESID 41 (V): 3.779 -0.161 ----- 0.645 1.240 0.181 RESID 42 (L): -0.253 0.285 ----- 0.316 -0.786 0.103 RESID 43 (V): -2.047 -0.251 ----- 2.671 1.416 0.288 RESID 44 (G): -1.434 ----- ----- 1.014 ----- 0.159 RESID 45 (D): -0.443 0.067 ----- -0.050 0.494 0.859 RESID 46 (L): 2.895 0.148 ----- -0.243 0.829 0.427 RESID 47 (K): 0.307 0.202 ----- 0.688 1.016 0.364 RESID 48 (L): -3.500 0.111 ----- -0.166 -0.364 -0.621 RESID 49 (V): -2.900 0.373 ----- -0.559 2.342 -0.383 RESID 50 (I): 6.852 -0.519 ----- 1.166 -3.227 0.865 RESID 51 (N): -0.161 0.246 ----- 0.295 0.576 -0.650 RESID 52 (E): -1.792 0.252 ----- 1.849 -0.911 -0.154 RESID 53 (P): ----- -0.058 ----- 1.425 0.982 ----- RESID 54 (S): 1.634 -0.215 ----- 1.586 -0.207 0.719 RESID 55 (R): -2.157 0.036 ----- 0.786 3.324 0.214 RESID 56 (L): -1.805 -0.115 ----- 0.166 1.483 -0.674 RESID 57 (P): ----- 0.483 ----- -0.053 1.260 ----- RESID 58 (L): 2.660 -0.115 ----- 0.913 0.444 1.218 RESID 59 (F): -4.619 0.167 ----- 2.587 -0.031 -0.385 RESID 60 (D): 1.917 0.224 ----- 1.652 0.519 -0.359 RESID 61 (A): -0.982 0.336 ----- -0.086 0.357 0.110 RESID 62 (I): -2.223 0.716 ----- 0.185 2.233 0.195 RESID 63 (R): 0.992 -0.021 ----- 0.859 ----- -0.353 RESID 64 (P): ----- 0.200 ----- 0.181 1.180 ----- RESID 65 (L): -1.116 -0.065 ----- -0.251 0.312 0.592 RESID 66 (I): 1.583 0.476 ----- -4.616 -0.621 0.006 RESID 67 (P): ----- 0.086 ----- 1.191 1.050 ----- RESID 68 (L): 1.571 -0.094 ----- 0.428 0.551 0.136 RESID 69 (K): -1.653 0.095 ----- -0.213 1.494 -0.148 RESID 70 (H): 0.137 0.802 ----- -3.543 5.425 -0.336 RESID 71 (Q): 2.743 -0.301 ----- 2.188 0.517 -0.834 RESID 72 (V): -0.258 0.091 ----- 0.699 0.696 0.629 RESID 73 (E): 1.674 -0.020 ----- 0.753 0.997 0.299 RESID 74 (Y): -1.124 -0.430 ----- 1.529 1.594 -0.107 RESID 75 (D): 1.074 -0.322 ----- 1.210 -0.299 0.562 RESID 76 (Q): 0.829 -0.043 ----- 0.155 0.110 0.230 RESID 77 (L): 1.250 -0.147 ----- 0.222 2.991 0.107 RESID 78 (T): -0.754 -0.408 ----- -4.327 1.821 -0.627 RESID 79 (P): ----- -0.139 ----- 0.823 0.155 ----- DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 72 Average Difference: -0.570 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 79 Average Difference: -0.011 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 78 Average Difference: -0.598 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 76 Average Difference: -0.793 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 72 Average Difference: -0.060 +/- 0.500 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.420 0.110 RESID 2 (D): CA 55.590 55.590 54.939 0.651 RESID 2 (D): CB 41.693 41.693 40.836 0.857 RESID 3 (R): N 121.498 121.498 118.460 3.038 RESID 3 (R): HA 4.241 4.241 4.283 -0.042 RESID 3 (R): CA 57.670 57.670 56.581 1.089 RESID 3 (R): CB 30.510 30.510 30.677 -0.167 RESID 3 (R): H 8.382 8.382 8.120 0.262 RESID 4 (K): N 122.257 122.257 121.455 0.802 RESID 4 (K): HA 4.058 4.058 4.109 -0.051 RESID 4 (K): CA 59.710 59.710 58.687 1.023 RESID 4 (K): CB 33.276 33.276 31.470 1.806 RESID 4 (K): H 8.226 8.226 8.322 -0.096 RESID 5 (V): N 120.494 120.494 117.258 3.236 RESID 5 (V): HA 3.721 3.721 3.792 -0.071 RESID 5 (V): CA 66.650 66.650 66.076 0.574 RESID 5 (V): CB 32.074 32.074 31.425 0.649 RESID 5 (V): H 8.109 8.109 8.128 -0.019 RESID 6 (A): N 123.149 123.149 123.017 0.132 RESID 6 (A): HA 4.035 4.035 4.292 -0.257 RESID 6 (A): CA 55.890 55.890 55.261 0.629 RESID 6 (A): CB 19.260 19.260 18.373 0.887 RESID 6 (A): H 8.374 8.374 7.370 1.004 RESID 7 (R): N 119.587 119.587 118.515 1.072 RESID 7 (R): HA 4.001 4.001 3.844 0.157 RESID 7 (R): CA 59.770 59.770 59.134 0.636 RESID 7 (R): CB 30.770 30.770 29.903 0.867 RESID 7 (R): H 7.992 7.992 7.941 0.050 RESID 8 (E): N 119.745 119.745 120.071 -0.326 RESID 8 (E): HA 4.058 4.058 3.903 0.155 RESID 8 (E): CA 59.770 59.770 59.463 0.307 RESID 8 (E): CB 29.950 29.950 29.754 0.196 RESID 8 (E): H 8.165 8.165 8.084 0.081 RESID 9 (F): N 121.436 121.436 119.495 1.941 RESID 9 (F): HA 4.127 4.127 4.384 -0.257 RESID 9 (F): CA 63.020 63.020 60.017 3.003 RESID 9 (F): CB 39.623 39.623 38.625 0.998 RESID 9 (F): H 8.180 8.180 8.218 -0.038 RESID 10 (R): N 119.028 119.028 119.995 -0.967 RESID 10 (R): HA 3.861 3.861 3.436 0.425 RESID 10 (R): CA 59.580 59.580 59.396 0.184 RESID 10 (R): CB 30.320 30.320 29.397 0.923 RESID 10 (R): H 7.910 7.910 7.926 -0.016 RESID 11 (H): N 116.563 116.563 117.703 -1.140 RESID 11 (H): HA 4.456 4.456 4.267 0.189 RESID 11 (H): CA 59.180 59.180 58.770 0.410 RESID 11 (H): CB 30.030 30.030 29.827 0.203 RESID 11 (H): H 8.001 8.001 8.192 -0.191 RESID 12 (K): N 120.773 120.773 119.584 1.189 RESID 12 (K): HA 4.008 4.008 4.161 -0.153 RESID 12 (K): CA 59.980 59.980 59.659 0.321 RESID 12 (K): CB 32.693 32.693 32.377 0.316 RESID 12 (K): H 7.796 7.796 7.799 -0.003 RESID 13 (V): N 120.125 120.125 120.030 0.095 RESID 13 (V): HA 3.111 3.111 3.698 -0.587 RESID 13 (V): CA 68.180 68.180 65.977 2.203 RESID 13 (V): CB 32.140 32.140 31.115 1.025 RESID 13 (V): H 7.821 7.821 7.917 -0.096 RESID 14 (D): N 117.462 117.462 119.527 -2.065 RESID 14 (D): HA 4.262 4.262 4.378 -0.116 RESID 14 (D): CA 57.400 57.400 57.074 0.326 RESID 14 (D): CB 41.314 41.314 40.683 0.631 RESID 14 (D): H 8.276 8.276 7.852 0.424 RESID 15 (F): N 117.914 117.914 121.007 -3.093 RESID 15 (F): HA 4.362 4.362 4.367 -0.005 RESID 15 (F): CA 60.190 60.190 60.190 0.000 RESID 15 (F): CB 40.698 40.698 39.547 1.151 RESID 15 (F): H 7.664 7.664 7.803 -0.139 RESID 16 (L): N 116.737 116.737 115.971 0.766 RESID 16 (L): HA 4.234 4.234 4.199 0.035 RESID 16 (L): CA 56.420 56.420 54.199 2.221 RESID 16 (L): CB 45.078 45.078 42.167 2.911 RESID 16 (L): H 7.658 7.658 7.566 0.092 RESID 17 (I): N 120.533 120.533 117.644 2.889 RESID 17 (I): HA 4.108 4.108 4.401 -0.293 RESID 17 (I): CA 60.540 60.540 59.285 1.255 RESID 17 (I): CB 38.357 38.357 37.364 0.993 RESID 17 (I): H 8.336 8.336 7.175 1.161 RESID 18 (E): N 124.531 124.531 123.767 0.764 RESID 18 (E): HA 4.210 4.210 4.174 0.036 RESID 18 (E): CA 58.600 58.600 58.192 0.408 RESID 18 (E): CB 31.010 31.010 29.447 1.563 RESID 18 (E): H 8.276 8.276 8.609 -0.333 RESID 19 (N): N 117.630 117.630 117.449 0.181 RESID 19 (N): HA 4.805 4.805 4.509 0.296 RESID 19 (N): CA 53.738 53.738 55.775 -2.037 RESID 19 (N): CB 41.178 41.178 38.792 2.386 RESID 19 (N): H 7.700 7.700 8.351 -0.651 RESID 20 (D): N 127.428 127.428 116.957 10.471 RESID 20 (D): HA 4.249 4.249 4.213 0.036 RESID 20 (D): CA 58.850 58.850 56.976 1.874 RESID 20 (D): CB 41.314 41.314 39.240 2.074 RESID 20 (D): H 8.998 8.998 7.815 1.183 RESID 21 (A): N 122.271 122.271 121.918 0.353 RESID 21 (A): HA 4.260 4.260 3.961 0.299 RESID 21 (A): CA 56.000 56.000 55.224 0.776 RESID 21 (A): CB 18.650 18.650 18.490 0.160 RESID 21 (A): H 8.346 8.346 7.795 0.551 RESID 22 (E): N 118.716 118.716 117.695 1.021 RESID 22 (E): HA 4.114 4.114 3.982 0.133 RESID 22 (E): CA 60.360 60.360 59.862 0.498 RESID 22 (E): CB 31.772 31.772 29.065 2.707 RESID 22 (E): H 7.724 7.724 8.858 -1.134 RESID 23 (K): N 121.088 121.088 118.047 3.041 RESID 23 (K): HA 3.811 3.811 3.809 0.002 RESID 23 (K): CA 61.670 61.670 59.075 2.595 RESID 23 (K): CB 33.070 33.070 32.064 1.006 RESID 23 (K): H 7.618 7.618 7.378 0.240 RESID 24 (D): N 119.010 119.010 120.381 -1.371 RESID 24 (D): HA 4.489 4.489 4.259 0.230 RESID 24 (D): CA 58.510 58.510 57.162 1.348 RESID 24 (D): CB 40.837 40.837 40.678 0.159 RESID 24 (D): H 8.424 8.424 7.754 0.670 RESID 25 (Y): N 120.417 120.417 120.890 -0.473 RESID 25 (Y): HA 4.243 4.243 4.122 0.121 RESID 25 (Y): CA 62.190 62.190 61.365 0.825 RESID 25 (Y): CB 38.499 38.499 38.378 0.121 RESID 25 (Y): H 7.676 7.676 8.060 -0.384 RESID 26 (L): N 120.960 120.960 119.646 1.314 RESID 26 (L): HA 3.601 3.601 3.824 -0.223 RESID 26 (L): CA 59.440 59.440 58.960 0.480 RESID 26 (L): CB 42.151 42.151 41.611 0.540 RESID 26 (L): H 7.965 7.965 7.698 0.267 RESID 27 (Y): N 116.521 116.521 117.775 -1.254 RESID 27 (Y): HA 3.776 3.776 4.059 -0.283 RESID 27 (Y): CA 64.410 64.410 58.945 5.465 RESID 27 (Y): CB 38.403 38.403 36.941 1.462 RESID 27 (Y): H 8.097 8.097 7.620 0.477 RESID 28 (D): N 123.384 123.384 119.876 3.508 RESID 28 (D): HA 4.476 4.476 4.379 0.097 RESID 28 (D): CA 58.540 58.540 57.985 0.555 RESID 28 (D): CB 41.394 41.394 40.898 0.496 RESID 28 (D): H 8.355 8.355 7.808 0.547 RESID 29 (V): N 121.272 121.272 119.604 1.668 RESID 29 (V): HA 3.713 3.713 3.532 0.181 RESID 29 (V): CA 66.650 66.650 66.689 -0.039 RESID 29 (V): CB 31.918 31.918 31.557 0.361 RESID 29 (V): H 8.252 8.252 7.790 0.462 RESID 30 (L): N 122.443 122.443 120.184 2.259 RESID 30 (L): HA 4.043 4.043 4.008 0.035 RESID 30 (L): CA 58.880 58.880 58.447 0.433 RESID 30 (L): CB 42.281 42.281 41.584 0.697 RESID 30 (L): H 7.987 7.987 7.981 0.006 RESID 31 (R): N 122.386 122.386 118.527 3.859 RESID 31 (R): HA 4.016 4.016 4.009 0.007 RESID 31 (R): CA 60.380 60.380 59.739 0.641 RESID 31 (R): CB 30.400 30.400 30.245 0.155 RESID 31 (R): H 8.637 8.637 8.225 0.412 RESID 32 (M): N 120.006 120.006 119.632 0.374 RESID 32 (M): HA 4.359 4.359 4.177 0.182 RESID 32 (M): CA 58.490 58.490 59.050 -0.560 RESID 32 (M): CB 31.677 31.677 32.417 -0.740 RESID 32 (M): H 8.327 8.327 8.064 0.263 RESID 33 (Y): N 123.220 123.220 120.772 2.448 RESID 33 (Y): HA 4.724 4.724 4.124 0.600 RESID 33 (Y): CA 61.000 61.000 60.873 0.127 RESID 33 (Y): CB 39.687 39.687 38.022 1.665 RESID 33 (Y): H 8.054 8.054 8.242 -0.188 RESID 34 (H): N 120.860 120.860 117.367 3.493 RESID 34 (H): HA 3.776 3.776 4.253 -0.477 RESID 34 (H): CA 60.710 60.710 59.621 1.089 RESID 34 (H): CB 31.392 31.392 30.408 0.984 RESID 34 (H): H 8.548 8.548 7.939 0.609 RESID 35 (Q): N 113.582 113.582 118.189 -4.607 RESID 35 (Q): HA 4.000 4.000 4.202 -0.202 RESID 35 (Q): CA 58.680 58.680 58.471 0.209 RESID 35 (Q): CB 30.550 30.550 29.515 1.035 RESID 35 (Q): H 7.542 7.542 8.360 -0.818 RESID 36 (T): N 111.117 111.117 111.320 -0.203 RESID 36 (T): HA 4.214 4.214 4.127 0.087 RESID 36 (T): CA 63.980 63.980 63.583 0.397 RESID 36 (T): CB 71.670 71.670 69.824 1.846 RESID 36 (T): H 8.569 8.569 8.196 0.373 RESID 37 (M): N 120.444 120.444 115.077 5.367 RESID 37 (M): HA 3.740 3.740 4.070 -0.330 RESID 37 (M): CA 56.430 56.430 56.331 0.099 RESID 37 (M): CB 31.399 31.399 30.425 0.974 RESID 37 (M): H 9.542 9.542 7.449 2.093 RESID 38 (D): N 117.020 117.020 120.892 -3.872 RESID 38 (D): HA 4.944 4.944 4.878 0.066 RESID 38 (D): CA 53.476 53.476 53.446 0.030 RESID 38 (D): CB 42.040 42.040 43.108 -1.068 RESID 38 (D): H 7.456 7.456 7.815 -0.359 RESID 39 (V): N 128.507 128.507 124.964 3.543 RESID 39 (V): HA 3.831 3.831 3.967 -0.136 RESID 39 (V): CA 64.840 64.840 64.229 0.611 RESID 39 (V): CB 32.700 32.700 31.508 1.192 RESID 39 (V): H 8.425 8.425 8.706 -0.281 RESID 40 (A): N 125.621 125.621 122.900 2.721 RESID 40 (A): HA 3.987 3.987 4.201 -0.214 RESID 40 (A): CA 55.860 55.860 55.183 0.677 RESID 40 (A): CB 18.470 18.470 18.482 -0.012 RESID 40 (A): H 7.998 7.998 8.162 -0.164 RESID 41 (V): N 122.132 122.132 118.253 3.879 RESID 41 (V): HA 3.571 3.571 3.788 -0.217 RESID 41 (V): CA 66.680 66.680 65.785 0.895 RESID 41 (V): CB 32.702 32.702 31.342 1.360 RESID 41 (V): H 7.663 7.663 7.513 0.150 RESID 42 (L): N 120.190 120.190 119.937 0.253 RESID 42 (L): HA 4.260 4.260 3.972 0.288 RESID 42 (L): CA 58.990 58.990 58.045 0.945 RESID 42 (L): CB 40.705 40.705 41.067 -0.362 RESID 42 (L): H 7.361 7.361 7.396 -0.035 RESID 43 (V): N 116.802 116.802 118.268 -1.466 RESID 43 (V): HA 3.417 3.417 3.641 -0.224 RESID 43 (V): CA 68.780 68.780 65.396 3.384 RESID 43 (V): CB 31.980 31.980 30.305 1.675 RESID 43 (V): H 8.062 8.062 7.818 0.244 RESID 44 (G): N 106.242 106.242 108.001 -1.759 RESID 44 (G): CA 48.316 48.316 47.362 0.954 RESID 44 (G): H 7.901 7.901 7.941 -0.040 RESID 45 (D): N 123.359 123.359 123.877 -0.518 RESID 45 (D): HA 4.665 4.665 4.655 0.010 RESID 45 (D): CA 57.760 57.760 57.516 0.244 RESID 45 (D): CB 40.868 40.868 40.428 0.440 RESID 45 (D): H 8.680 8.680 7.858 0.822 RESID 46 (L): N 123.201 123.201 120.493 2.708 RESID 46 (L): HA 4.066 4.066 3.864 0.202 RESID 46 (L): CA 58.120 58.120 58.754 -0.634 RESID 46 (L): CB 42.999 42.999 41.924 1.075 RESID 46 (L): H 9.018 9.018 8.575 0.443 RESID 47 (K): N 119.196 119.196 118.989 0.207 RESID 47 (K): HA 3.970 3.970 4.136 -0.166 RESID 47 (K): CA 60.290 60.290 59.862 0.428 RESID 47 (K): CB 33.141 33.141 32.241 0.900 RESID 47 (K): H 8.017 8.017 7.815 0.202 RESID 48 (L): N 116.358 116.358 119.759 -3.401 RESID 48 (L): HA 4.161 4.161 3.997 0.164 RESID 48 (L): CA 57.670 57.670 57.743 -0.073 RESID 48 (L): CB 42.160 42.160 42.544 -0.384 RESID 48 (L): H 7.143 7.143 7.786 -0.643 RESID 49 (V): N 112.662 112.662 114.564 -1.902 RESID 49 (V): HA 4.473 4.473 4.140 0.333 RESID 49 (V): CA 62.060 62.060 63.025 -0.965 RESID 49 (V): CB 35.166 35.166 32.946 2.220 RESID 49 (V): H 7.266 7.266 7.685 -0.419 RESID 50 (I): N 124.631 124.631 118.996 5.635 RESID 50 (I): HA 3.845 3.845 4.344 -0.499 RESID 50 (I): CA 61.590 61.590 60.969 0.621 RESID 50 (I): CB 35.161 35.161 38.963 -3.802 RESID 50 (I): H 8.475 8.475 7.810 0.665 RESID 51 (N): N 119.027 119.027 119.328 -0.301 RESID 51 (N): HA 4.707 4.707 4.608 0.099 RESID 51 (N): CA 53.448 53.448 53.974 -0.525 RESID 51 (N): CB 38.961 38.961 38.564 0.397 RESID 51 (N): H 7.347 7.347 8.053 -0.706 RESID 52 (E): N 115.889 115.889 118.512 -2.623 RESID 52 (E): HA 4.888 4.888 4.800 0.088 RESID 52 (E): CA 54.785 54.785 53.140 1.645 RESID 52 (E): CB 31.020 31.020 30.349 0.671 RESID 52 (E): H 7.438 7.438 7.553 -0.115 RESID 53 (P): HA 4.210 4.210 4.202 0.008 RESID 53 (P): CA 66.960 66.960 65.471 1.489 RESID 53 (P): CB 32.948 32.948 32.003 0.945 RESID 54 (S): N 113.711 113.711 109.891 3.820 RESID 54 (S): HA 4.173 4.173 4.330 -0.157 RESID 54 (S): CA 61.650 61.650 60.377 1.272 RESID 54 (S): CB 62.930 62.930 63.329 -0.399 RESID 54 (S): H 8.946 8.946 8.144 0.802 RESID 55 (R): N 116.455 116.455 118.966 -2.511 RESID 55 (R): HA 4.404 4.404 4.348 0.056 RESID 55 (R): CA 57.310 57.310 57.132 0.178 RESID 55 (R): CB 33.612 33.612 30.509 3.103 RESID 55 (R): H 7.759 7.759 7.816 -0.057 RESID 56 (L): N 121.468 121.468 123.285 -1.817 RESID 56 (L): HA 4.135 4.135 4.249 -0.114 RESID 56 (L): CA 59.900 59.900 59.910 -0.010 RESID 56 (L): CB 40.997 40.997 39.556 1.441 RESID 56 (L): H 7.472 7.472 8.444 -0.972 RESID 57 (P): HA 4.696 4.696 4.216 0.480 RESID 57 (P): CA 66.180 66.180 66.115 0.065 RESID 57 (P): CB 32.390 32.390 31.151 1.239 RESID 58 (L): N 119.923 119.923 117.811 2.112 RESID 58 (L): HA 4.050 4.050 4.151 -0.101 RESID 58 (L): CA 58.320 58.320 57.640 0.680 RESID 58 (L): CB 42.028 42.028 41.566 0.462 RESID 58 (L): H 8.734 8.734 7.686 1.048 RESID 59 (F): N 116.632 116.632 120.971 -4.339 RESID 59 (F): HA 4.479 4.479 4.189 0.290 RESID 59 (F): CA 63.080 63.080 62.268 0.812 RESID 59 (F): CB 38.852 38.852 39.175 -0.323 RESID 59 (F): H 8.312 8.312 8.559 -0.247 RESID 60 (D): N 120.603 120.603 118.324 2.279 RESID 60 (D): HA 4.671 4.671 4.466 0.205 RESID 60 (D): CA 57.870 57.870 56.347 1.523 RESID 60 (D): CB 41.541 41.541 40.880 0.661 RESID 60 (D): H 7.462 7.462 7.830 -0.368 RESID 61 (A): N 122.470 122.470 122.780 -0.310 RESID 61 (A): HA 4.261 4.261 3.946 0.315 RESID 61 (A): CA 54.546 54.546 54.408 0.138 RESID 61 (A): CB 18.880 18.880 18.691 0.189 RESID 61 (A): H 7.664 7.664 7.629 0.035 RESID 62 (I): N 115.525 115.525 117.660 -2.135 RESID 62 (I): HA 3.682 3.682 2.871 0.811 RESID 62 (I): CA 63.420 63.420 63.068 0.352 RESID 62 (I): CB 40.155 40.155 37.863 2.292 RESID 62 (I): H 7.653 7.653 7.682 -0.029 RESID 63 (R): N 121.016 121.016 120.107 0.909 RESID 63 (R): HA 3.474 3.474 3.458 0.016 RESID 63 (R): CA 62.370 62.370 61.712 0.658 RESID 63 (R): H 6.917 6.917 7.229 -0.312 RESID 64 (P): HA 4.311 4.311 4.117 0.194 RESID 64 (P): CA 65.740 65.740 65.553 0.187 RESID 64 (P): CB 32.187 32.187 31.039 1.148 RESID 65 (L): N 114.713 114.713 115.067 -0.354 RESID 65 (L): HA 3.920 3.920 4.041 -0.121 RESID 65 (L): CA 55.660 55.660 56.130 -0.470 RESID 65 (L): CB 42.108 42.108 41.816 0.292 RESID 65 (L): H 8.074 8.074 7.457 0.617 RESID 66 (I): N 120.129 120.129 118.489 1.640 RESID 66 (I): HA 4.305 4.305 4.095 0.210 RESID 66 (I): CA 56.760 56.760 61.406 -4.646 RESID 66 (I): CB 36.644 36.644 37.383 -0.739 RESID 66 (I): H 7.398 7.398 7.473 -0.075 RESID 67 (P): HA 4.305 4.305 4.303 0.002 RESID 67 (P): CA 63.640 63.640 62.782 0.858 RESID 67 (P): CB 33.289 33.289 32.293 0.996 RESID 68 (L): N 124.673 124.673 123.184 1.489 RESID 68 (L): HA 3.850 3.850 3.961 -0.111 RESID 68 (L): CA 59.620 59.620 59.165 0.455 RESID 68 (L): CB 42.467 42.467 41.485 0.982 RESID 68 (L): H 8.471 8.471 8.360 0.111 RESID 69 (K): N 115.247 115.247 117.365 -2.118 RESID 69 (K): HA 4.169 4.169 4.041 0.128 RESID 69 (K): CA 59.020 59.020 59.416 -0.396 RESID 69 (K): CB 32.506 32.506 31.191 1.315 RESID 69 (K): H 8.536 8.536 8.581 -0.045 RESID 70 (H): N 118.849 118.849 118.532 0.317 RESID 70 (H): HA 5.225 5.225 4.418 0.807 RESID 70 (H): CA 54.889 54.889 58.495 -3.606 RESID 70 (H): CB 35.038 35.038 29.585 5.453 RESID 70 (H): H 8.060 8.060 8.323 -0.263 RESID 71 (Q): N 122.130 122.130 119.817 2.313 RESID 71 (Q): HA 3.699 3.699 4.036 -0.337 RESID 71 (Q): CA 61.690 61.690 59.559 2.131 RESID 71 (Q): CB 29.250 29.250 28.812 0.438 RESID 71 (Q): H 7.732 7.732 8.401 -0.669 RESID 72 (V): N 119.182 119.182 120.174 -0.992 RESID 72 (V): HA 3.808 3.808 3.591 0.217 RESID 72 (V): CA 67.220 67.220 66.968 0.252 RESID 72 (V): CB 31.814 31.814 31.529 0.285 RESID 72 (V): H 8.203 8.203 7.827 0.376 RESID 73 (E): N 121.878 121.878 120.280 1.598 RESID 73 (E): HA 3.978 3.978 4.016 -0.038 RESID 73 (E): CA 60.100 60.100 59.576 0.524 RESID 73 (E): CB 30.660 30.660 29.798 0.862 RESID 73 (E): H 8.136 8.136 7.836 0.300 RESID 74 (Y): N 119.780 119.780 120.508 -0.728 RESID 74 (Y): HA 3.677 3.677 4.157 -0.480 RESID 74 (Y): CA 63.310 63.310 61.572 1.738 RESID 74 (Y): CB 40.020 40.020 38.459 1.561 RESID 74 (Y): H 8.491 8.491 8.673 -0.182 RESID 75 (D): N 120.231 120.231 119.221 1.010 RESID 75 (D): HA 4.143 4.143 4.456 -0.313 RESID 75 (D): CA 57.560 57.560 58.029 -0.469 RESID 75 (D): CB 40.578 40.578 41.012 -0.434 RESID 75 (D): H 8.566 8.566 8.466 0.100 RESID 76 (Q): N 118.324 118.324 118.497 -0.173 RESID 76 (Q): HA 4.056 4.056 4.114 -0.058 RESID 76 (Q): CA 58.430 58.430 58.558 -0.128 RESID 76 (Q): CB 29.430 29.430 28.933 0.497 RESID 76 (Q): H 7.844 7.844 7.945 -0.101 RESID 77 (L): N 117.932 117.932 117.906 0.026 RESID 77 (L): HA 4.197 4.197 4.305 -0.108 RESID 77 (L): CA 55.910 55.910 56.204 -0.294 RESID 77 (L): CB 45.404 45.404 42.347 3.057 RESID 77 (L): H 7.665 7.665 7.645 0.020 RESID 78 (T): N 110.323 110.323 112.146 -1.823 RESID 78 (T): HA 3.709 3.709 4.092 -0.383 RESID 78 (T): CA 59.750 59.750 65.648 -5.898 RESID 78 (T): CB 69.110 69.110 67.390 1.720 RESID 78 (T): H 7.130 7.130 7.847 -0.717 RESID 79 (P): HA 4.246 4.246 4.494 -0.248 RESID 79 (P): CA 63.680 63.680 62.223 1.457 RESID 79 (P): CB 32.391 32.391 32.103 0.288 N HA C CA CB H RESID 3 (R): 3.038 -0.042 ----- 1.089 -0.167 0.262 RESID 4 (K): 0.802 -0.051 ----- 1.023 1.806 -0.096 RESID 5 (V): 3.236 -0.071 ----- 0.574 0.649 -0.019 RESID 6 (A): 0.132 -0.257 ----- 0.629 0.887 1.004 RESID 7 (R): 1.072 0.157 ----- 0.636 0.867 0.050 RESID 8 (E): -0.326 0.155 ----- 0.307 0.196 0.081 RESID 9 (F): 1.941 -0.257 ----- 3.003 0.998 -0.038 RESID 10 (R): -0.967 0.425 ----- 0.184 0.923 -0.016 RESID 11 (H): -1.140 0.189 ----- 0.410 0.203 -0.191 RESID 12 (K): 1.189 -0.153 ----- 0.321 0.316 -0.003 RESID 13 (V): 0.095 -0.587 ----- 2.203 1.025 -0.096 RESID 14 (D): -2.065 -0.116 ----- 0.326 0.631 0.424 RESID 15 (F): -3.093 -0.005 ----- 0.000 1.151 -0.139 RESID 16 (L): 0.766 0.035 ----- 2.221 2.911 0.092 RESID 17 (I): 2.889 -0.293 ----- 1.255 0.993 1.161 RESID 18 (E): 0.764 0.036 ----- 0.408 1.563 -0.333 RESID 19 (N): 0.181 0.296 ----- -2.037 2.386 -0.651 RESID 20 (D): 10.471 0.036 ----- 1.874 2.074 1.183 RESID 21 (A): 0.353 0.299 ----- 0.776 0.160 0.551 RESID 22 (E): 1.021 0.133 ----- 0.498 2.707 -1.134 RESID 23 (K): 3.041 0.002 ----- 2.595 1.006 0.240 RESID 24 (D): -1.371 0.230 ----- 1.348 0.159 0.670 RESID 25 (Y): -0.473 0.121 ----- 0.825 0.121 -0.384 RESID 26 (L): 1.314 -0.223 ----- 0.480 0.540 0.267 RESID 27 (Y): -1.254 -0.283 ----- 5.465 1.462 0.477 RESID 28 (D): 3.508 0.097 ----- 0.555 0.496 0.547 RESID 29 (V): 1.668 0.181 ----- -0.039 0.361 0.462 RESID 30 (L): 2.259 0.035 ----- 0.433 0.697 0.006 RESID 31 (R): 3.859 0.007 ----- 0.641 0.155 0.412 RESID 32 (M): 0.374 0.182 ----- -0.560 -0.740 0.263 RESID 33 (Y): 2.448 0.600 ----- 0.127 1.665 -0.188 RESID 34 (H): 3.493 -0.477 ----- 1.089 0.984 0.609 RESID 35 (Q): -4.607 -0.202 ----- 0.209 1.035 -0.818 RESID 36 (T): -0.203 0.087 ----- 0.397 1.846 0.373 RESID 37 (M): 5.367 -0.330 ----- 0.099 0.974 2.093 RESID 38 (D): -3.872 0.066 ----- 0.030 -1.068 -0.359 RESID 39 (V): 3.543 -0.136 ----- 0.611 1.192 -0.281 RESID 40 (A): 2.721 -0.214 ----- 0.677 -0.012 -0.164 RESID 41 (V): 3.879 -0.217 ----- 0.895 1.360 0.150 RESID 42 (L): 0.253 0.288 ----- 0.945 -0.362 -0.035 RESID 43 (V): -1.466 -0.224 ----- 3.384 1.675 0.244 RESID 44 (G): -1.759 ----- ----- 0.954 ----- -0.040 RESID 45 (D): -0.518 0.010 ----- 0.244 0.440 0.822 RESID 46 (L): 2.708 0.202 ----- -0.634 1.075 0.443 RESID 47 (K): 0.207 -0.166 ----- 0.428 0.900 0.202 RESID 48 (L): -3.401 0.164 ----- -0.073 -0.384 -0.643 RESID 49 (V): -1.902 0.333 ----- -0.965 2.220 -0.419 RESID 50 (I): 5.635 -0.499 ----- 0.621 -3.802 0.665 RESID 51 (N): -0.301 0.099 ----- -0.525 0.397 -0.706 RESID 52 (E): -2.623 0.088 ----- 1.645 0.671 -0.115 RESID 53 (P): ----- 0.008 ----- 1.489 0.945 ----- RESID 54 (S): 3.820 -0.157 ----- 1.272 -0.399 0.802 RESID 55 (R): -2.511 0.056 ----- 0.178 3.103 -0.057 RESID 56 (L): -1.817 -0.114 ----- -0.010 1.441 -0.972 RESID 57 (P): ----- 0.480 ----- 0.065 1.239 ----- RESID 58 (L): 2.112 -0.101 ----- 0.680 0.462 1.048 RESID 59 (F): -4.339 0.290 ----- 0.812 -0.323 -0.247 RESID 60 (D): 2.279 0.205 ----- 1.523 0.661 -0.368 RESID 61 (A): -0.310 0.315 ----- 0.138 0.189 0.035 RESID 62 (I): -2.135 0.811 ----- 0.352 2.292 -0.029 RESID 63 (R): 0.909 0.016 ----- 0.658 ----- -0.312 RESID 64 (P): ----- 0.194 ----- 0.187 1.148 ----- RESID 65 (L): -0.354 -0.121 ----- -0.470 0.292 0.617 RESID 66 (I): 1.640 0.210 ----- -4.646 -0.739 -0.075 RESID 67 (P): ----- 0.002 ----- 0.858 0.996 ----- RESID 68 (L): 1.489 -0.111 ----- 0.455 0.982 0.111 RESID 69 (K): -2.118 0.128 ----- -0.396 1.315 -0.045 RESID 70 (H): 0.317 0.807 ----- -3.606 5.453 -0.263 RESID 71 (Q): 2.313 -0.337 ----- 2.131 0.438 -0.669 RESID 72 (V): -0.992 0.217 ----- 0.252 0.285 0.376 RESID 73 (E): 1.598 -0.038 ----- 0.524 0.862 0.300 RESID 74 (Y): -0.728 -0.480 ----- 1.738 1.561 -0.182 RESID 75 (D): 1.010 -0.313 ----- -0.469 -0.434 0.100 RESID 76 (Q): -0.173 -0.058 ----- -0.128 0.497 -0.101 RESID 77 (L): 0.026 -0.108 ----- -0.294 3.057 0.020 RESID 78 (T): -1.823 -0.383 ----- -5.898 1.720 -0.717 RESID 79 (P): ----- -0.248 ----- 1.457 0.288 ----- DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 72 Average Difference: -0.599 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 79 Average Difference: -0.018 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 78 Average Difference: -0.476 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 76 Average Difference: -0.862 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 72 Average Difference: -0.087 +/- 0.537 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.715 -0.185 RESID 2 (D): CA 55.590 55.590 54.560 1.030 RESID 2 (D): CB 41.693 41.693 40.817 0.876 RESID 3 (R): N 121.498 121.498 120.728 0.770 RESID 3 (R): HA 4.241 4.241 4.317 -0.076 RESID 3 (R): CA 57.670 57.670 57.550 0.120 RESID 3 (R): CB 30.510 30.510 30.653 -0.143 RESID 3 (R): H 8.382 8.382 8.255 0.127 RESID 4 (K): N 122.257 122.257 119.727 2.530 RESID 4 (K): HA 4.058 4.058 4.101 -0.043 RESID 4 (K): CA 59.710 59.710 59.186 0.524 RESID 4 (K): CB 33.276 33.276 32.228 1.048 RESID 4 (K): H 8.226 8.226 8.333 -0.107 RESID 5 (V): N 120.494 120.494 118.115 2.379 RESID 5 (V): HA 3.721 3.721 3.781 -0.060 RESID 5 (V): CA 66.650 66.650 66.032 0.618 RESID 5 (V): CB 32.074 32.074 31.616 0.458 RESID 5 (V): H 8.109 8.109 7.990 0.119 RESID 6 (A): N 123.149 123.149 122.792 0.357 RESID 6 (A): HA 4.035 4.035 4.236 -0.201 RESID 6 (A): CA 55.890 55.890 55.114 0.776 RESID 6 (A): CB 19.260 19.260 18.345 0.916 RESID 6 (A): H 8.374 8.374 7.819 0.555 RESID 7 (R): N 119.587 119.587 118.684 0.903 RESID 7 (R): HA 4.001 4.001 3.895 0.106 RESID 7 (R): CA 59.770 59.770 59.221 0.549 RESID 7 (R): CB 30.770 30.770 30.244 0.527 RESID 7 (R): H 7.992 7.992 7.842 0.150 RESID 8 (E): N 119.745 119.745 120.471 -0.726 RESID 8 (E): HA 4.058 4.058 4.173 -0.115 RESID 8 (E): CA 59.770 59.770 59.237 0.533 RESID 8 (E): CB 29.950 29.950 29.362 0.588 RESID 8 (E): H 8.165 8.165 8.231 -0.066 RESID 9 (F): N 121.436 121.436 119.737 1.699 RESID 9 (F): HA 4.127 4.127 4.420 -0.293 RESID 9 (F): CA 63.020 63.020 59.765 3.255 RESID 9 (F): CB 39.623 39.623 38.488 1.135 RESID 9 (F): H 8.180 8.180 8.118 0.062 RESID 10 (R): N 119.028 119.028 119.778 -0.750 RESID 10 (R): HA 3.861 3.861 3.590 0.271 RESID 10 (R): CA 59.580 59.580 58.985 0.595 RESID 10 (R): CB 30.320 30.320 29.287 1.033 RESID 10 (R): H 7.910 7.910 7.967 -0.057 RESID 11 (H): N 116.563 116.563 118.275 -1.712 RESID 11 (H): HA 4.456 4.456 4.243 0.213 RESID 11 (H): CA 59.180 59.180 58.913 0.267 RESID 11 (H): CB 30.030 30.030 29.953 0.077 RESID 11 (H): H 8.001 8.001 8.242 -0.241 RESID 12 (K): N 120.773 120.773 119.121 1.652 RESID 12 (K): HA 4.008 4.008 4.024 -0.016 RESID 12 (K): CA 59.980 59.980 59.663 0.317 RESID 12 (K): CB 32.693 32.693 32.408 0.285 RESID 12 (K): H 7.796 7.796 7.778 0.018 RESID 13 (V): N 120.125 120.125 120.318 -0.193 RESID 13 (V): HA 3.111 3.111 3.689 -0.578 RESID 13 (V): CA 68.180 68.180 66.160 2.020 RESID 13 (V): CB 32.140 32.140 30.985 1.155 RESID 13 (V): H 7.821 7.821 8.082 -0.261 RESID 14 (D): N 117.462 117.462 119.228 -1.766 RESID 14 (D): HA 4.262 4.262 4.363 -0.101 RESID 14 (D): CA 57.400 57.400 57.143 0.257 RESID 14 (D): CB 41.314 41.314 40.805 0.509 RESID 14 (D): H 8.276 8.276 7.811 0.465 RESID 15 (F): N 117.914 117.914 119.245 -1.331 RESID 15 (F): HA 4.362 4.362 4.339 0.023 RESID 15 (F): CA 60.190 60.190 60.348 -0.158 RESID 15 (F): CB 40.698 40.698 39.522 1.176 RESID 15 (F): H 7.664 7.664 7.733 -0.069 RESID 16 (L): N 116.737 116.737 116.409 0.328 RESID 16 (L): HA 4.234 4.234 4.134 0.100 RESID 16 (L): CA 56.420 56.420 54.471 1.949 RESID 16 (L): CB 45.078 45.078 42.173 2.905 RESID 16 (L): H 7.658 7.658 8.026 -0.368 RESID 17 (I): N 120.533 120.533 116.919 3.614 RESID 17 (I): HA 4.108 4.108 4.321 -0.213 RESID 17 (I): CA 60.540 60.540 59.245 1.295 RESID 17 (I): CB 38.357 38.357 37.602 0.755 RESID 17 (I): H 8.336 8.336 7.171 1.165 RESID 18 (E): N 124.531 124.531 122.966 1.565 RESID 18 (E): HA 4.210 4.210 4.042 0.168 RESID 18 (E): CA 58.600 58.600 58.283 0.317 RESID 18 (E): CB 31.010 31.010 29.479 1.531 RESID 18 (E): H 8.276 8.276 8.605 -0.329 RESID 19 (N): N 117.630 117.630 118.333 -0.703 RESID 19 (N): HA 4.805 4.805 4.617 0.188 RESID 19 (N): CA 53.738 53.738 53.855 -0.117 RESID 19 (N): CB 41.178 41.178 39.280 1.898 RESID 19 (N): H 7.700 7.700 8.114 -0.414 RESID 20 (D): N 127.428 127.428 118.964 8.464 RESID 20 (D): HA 4.249 4.249 4.716 -0.467 RESID 20 (D): CA 58.850 58.850 56.140 2.710 RESID 20 (D): CB 41.314 41.314 41.590 -0.276 RESID 20 (D): H 8.998 8.998 8.708 0.290 RESID 21 (A): N 122.271 122.271 123.176 -0.905 RESID 21 (A): HA 4.260 4.260 4.062 0.198 RESID 21 (A): CA 56.000 56.000 55.793 0.207 RESID 21 (A): CB 18.650 18.650 18.198 0.452 RESID 21 (A): H 8.346 8.346 7.784 0.562 RESID 22 (E): N 118.716 118.716 117.932 0.784 RESID 22 (E): HA 4.114 4.114 4.033 0.081 RESID 22 (E): CA 60.360 60.360 60.190 0.170 RESID 22 (E): CB 31.772 31.772 29.053 2.719 RESID 22 (E): H 7.724 7.724 8.899 -1.175 RESID 23 (K): N 121.088 121.088 117.462 3.626 RESID 23 (K): HA 3.811 3.811 3.752 0.059 RESID 23 (K): CA 61.670 61.670 59.140 2.530 RESID 23 (K): CB 33.070 33.070 31.749 1.321 RESID 23 (K): H 7.618 7.618 8.102 -0.484 RESID 24 (D): N 119.010 119.010 121.035 -2.025 RESID 24 (D): HA 4.489 4.489 4.542 -0.053 RESID 24 (D): CA 58.510 58.510 57.399 1.111 RESID 24 (D): CB 40.837 40.837 40.227 0.610 RESID 24 (D): H 8.424 8.424 7.552 0.872 RESID 25 (Y): N 120.417 120.417 120.758 -0.341 RESID 25 (Y): HA 4.243 4.243 4.189 0.054 RESID 25 (Y): CA 62.190 62.190 60.990 1.200 RESID 25 (Y): CB 38.499 38.499 38.440 0.060 RESID 25 (Y): H 7.676 7.676 8.271 -0.595 RESID 26 (L): N 120.960 120.960 119.959 1.001 RESID 26 (L): HA 3.601 3.601 3.883 -0.282 RESID 26 (L): CA 59.440 59.440 59.252 0.188 RESID 26 (L): CB 42.151 42.151 41.627 0.524 RESID 26 (L): H 7.965 7.965 7.975 -0.010 RESID 27 (Y): N 116.521 116.521 117.969 -1.448 RESID 27 (Y): HA 3.776 3.776 4.130 -0.354 RESID 27 (Y): CA 64.410 64.410 59.208 5.202 RESID 27 (Y): CB 38.403 38.403 37.141 1.262 RESID 27 (Y): H 8.097 8.097 8.176 -0.079 RESID 28 (D): N 123.384 123.384 119.895 3.489 RESID 28 (D): HA 4.476 4.476 4.488 -0.012 RESID 28 (D): CA 58.540 58.540 57.444 1.096 RESID 28 (D): CB 41.394 41.394 40.873 0.521 RESID 28 (D): H 8.355 8.355 7.947 0.408 RESID 29 (V): N 121.272 121.272 120.905 0.367 RESID 29 (V): HA 3.713 3.713 3.685 0.028 RESID 29 (V): CA 66.650 66.650 67.428 -0.778 RESID 29 (V): CB 31.918 31.918 31.992 -0.075 RESID 29 (V): H 8.252 8.252 8.207 0.045 RESID 30 (L): N 122.443 122.443 119.402 3.041 RESID 30 (L): HA 4.043 4.043 4.088 -0.045 RESID 30 (L): CA 58.880 58.880 58.459 0.421 RESID 30 (L): CB 42.281 42.281 41.538 0.743 RESID 30 (L): H 7.987 7.987 8.350 -0.363 RESID 31 (R): N 122.386 122.386 119.028 3.358 RESID 31 (R): HA 4.016 4.016 4.067 -0.051 RESID 31 (R): CA 60.380 60.380 59.839 0.541 RESID 31 (R): CB 30.400 30.400 30.234 0.166 RESID 31 (R): H 8.637 8.637 8.056 0.581 RESID 32 (M): N 120.006 120.006 119.362 0.644 RESID 32 (M): HA 4.359 4.359 4.168 0.191 RESID 32 (M): CA 58.490 58.490 59.490 -1.000 RESID 32 (M): CB 31.677 31.677 32.312 -0.635 RESID 32 (M): H 8.327 8.327 8.444 -0.117 RESID 33 (Y): N 123.220 123.220 121.494 1.726 RESID 33 (Y): HA 4.724 4.724 4.373 0.351 RESID 33 (Y): CA 61.000 61.000 60.250 0.750 RESID 33 (Y): CB 39.687 39.687 37.858 1.829 RESID 33 (Y): H 8.054 8.054 8.574 -0.520 RESID 34 (H): N 120.860 120.860 117.183 3.677 RESID 34 (H): HA 3.776 3.776 4.133 -0.357 RESID 34 (H): CA 60.710 60.710 59.265 1.445 RESID 34 (H): CB 31.392 31.392 30.334 1.058 RESID 34 (H): H 8.548 8.548 8.149 0.399 RESID 35 (Q): N 113.582 113.582 118.942 -5.360 RESID 35 (Q): HA 4.000 4.000 4.249 -0.249 RESID 35 (Q): CA 58.680 58.680 58.554 0.126 RESID 35 (Q): CB 30.550 30.550 29.723 0.827 RESID 35 (Q): H 7.542 7.542 8.562 -1.020 RESID 36 (T): N 111.117 111.117 108.795 2.322 RESID 36 (T): HA 4.214 4.214 4.367 -0.153 RESID 36 (T): CA 63.980 63.980 61.957 2.023 RESID 36 (T): CB 71.670 71.670 69.779 1.891 RESID 36 (T): H 8.569 8.569 8.390 0.179 RESID 37 (M): N 120.444 120.444 117.565 2.879 RESID 37 (M): HA 3.740 3.740 4.198 -0.458 RESID 37 (M): CA 56.430 56.430 56.377 0.053 RESID 37 (M): CB 31.399 31.399 30.681 0.718 RESID 37 (M): H 9.542 9.542 7.593 1.949 RESID 38 (D): N 117.020 117.020 120.750 -3.730 RESID 38 (D): HA 4.944 4.944 4.854 0.090 RESID 38 (D): CA 53.476 53.476 53.417 0.059 RESID 38 (D): CB 42.040 42.040 42.172 -0.132 RESID 38 (D): H 7.456 7.456 7.831 -0.375 RESID 39 (V): N 128.507 128.507 125.187 3.320 RESID 39 (V): HA 3.831 3.831 3.702 0.129 RESID 39 (V): CA 64.840 64.840 64.468 0.372 RESID 39 (V): CB 32.700 32.700 31.662 1.038 RESID 39 (V): H 8.425 8.425 8.809 -0.384 RESID 40 (A): N 125.621 125.621 122.637 2.984 RESID 40 (A): HA 3.987 3.987 4.119 -0.132 RESID 40 (A): CA 55.860 55.860 55.290 0.570 RESID 40 (A): CB 18.470 18.470 18.387 0.083 RESID 40 (A): H 7.998 7.998 7.732 0.266 RESID 41 (V): N 122.132 122.132 118.796 3.336 RESID 41 (V): HA 3.571 3.571 3.734 -0.163 RESID 41 (V): CA 66.680 66.680 66.149 0.531 RESID 41 (V): CB 32.702 32.702 31.982 0.720 RESID 41 (V): H 7.663 7.663 7.640 0.023 RESID 42 (L): N 120.190 120.190 119.164 1.026 RESID 42 (L): HA 4.260 4.260 4.171 0.089 RESID 42 (L): CA 58.990 58.990 58.268 0.722 RESID 42 (L): CB 40.705 40.705 40.691 0.014 RESID 42 (L): H 7.361 7.361 7.339 0.022 RESID 43 (V): N 116.802 116.802 120.026 -3.224 RESID 43 (V): HA 3.417 3.417 3.622 -0.205 RESID 43 (V): CA 68.780 68.780 65.615 3.165 RESID 43 (V): CB 31.980 31.980 30.559 1.421 RESID 43 (V): H 8.062 8.062 7.742 0.321 RESID 44 (G): N 106.242 106.242 108.052 -1.810 RESID 44 (G): CA 48.316 48.316 47.325 0.991 RESID 44 (G): H 7.901 7.901 7.814 0.087 RESID 45 (D): N 123.359 123.359 123.417 -0.058 RESID 45 (D): HA 4.665 4.665 4.340 0.325 RESID 45 (D): CA 57.760 57.760 57.277 0.483 RESID 45 (D): CB 40.868 40.868 40.426 0.442 RESID 45 (D): H 8.680 8.680 7.812 0.868 RESID 46 (L): N 123.201 123.201 120.305 2.896 RESID 46 (L): HA 4.066 4.066 3.830 0.236 RESID 46 (L): CA 58.120 58.120 58.088 0.032 RESID 46 (L): CB 42.999 42.999 42.007 0.992 RESID 46 (L): H 9.018 9.018 8.568 0.450 RESID 47 (K): N 119.196 119.196 119.159 0.037 RESID 47 (K): HA 3.970 3.970 3.853 0.117 RESID 47 (K): CA 60.290 60.290 59.595 0.695 RESID 47 (K): CB 33.141 33.141 32.075 1.066 RESID 47 (K): H 8.017 8.017 7.722 0.295 RESID 48 (L): N 116.358 116.358 119.988 -3.630 RESID 48 (L): HA 4.161 4.161 3.932 0.229 RESID 48 (L): CA 57.670 57.670 57.613 0.057 RESID 48 (L): CB 42.160 42.160 42.295 -0.135 RESID 48 (L): H 7.143 7.143 7.432 -0.289 RESID 49 (V): N 112.662 112.662 113.805 -1.143 RESID 49 (V): HA 4.473 4.473 3.937 0.536 RESID 49 (V): CA 62.060 62.060 62.385 -0.325 RESID 49 (V): CB 35.166 35.166 32.274 2.892 RESID 49 (V): H 7.266 7.266 7.210 0.056 RESID 50 (I): N 124.631 124.631 117.880 6.751 RESID 50 (I): HA 3.845 3.845 4.335 -0.490 RESID 50 (I): CA 61.590 61.590 60.252 1.337 RESID 50 (I): CB 35.161 35.161 38.817 -3.656 RESID 50 (I): H 8.475 8.475 7.559 0.916 RESID 51 (N): N 119.027 119.027 119.037 -0.010 RESID 51 (N): HA 4.707 4.707 4.433 0.274 RESID 51 (N): CA 53.448 53.448 53.305 0.143 RESID 51 (N): CB 38.961 38.961 37.937 1.024 RESID 51 (N): H 7.347 7.347 8.144 -0.797 RESID 52 (E): N 115.889 115.889 116.984 -1.095 RESID 52 (E): HA 4.888 4.888 4.757 0.131 RESID 52 (E): CA 54.785 54.785 52.500 2.285 RESID 52 (E): CB 31.020 31.020 31.205 -0.185 RESID 52 (E): H 7.438 7.438 7.419 0.019 RESID 53 (P): HA 4.210 4.210 4.190 0.020 RESID 53 (P): CA 66.960 66.960 65.181 1.778 RESID 53 (P): CB 32.948 32.948 31.926 1.022 RESID 54 (S): N 113.711 113.711 111.482 2.229 RESID 54 (S): HA 4.173 4.173 4.333 -0.160 RESID 54 (S): CA 61.650 61.650 60.190 1.460 RESID 54 (S): CB 62.930 62.930 63.366 -0.436 RESID 54 (S): H 8.946 8.946 8.087 0.859 RESID 55 (R): N 116.455 116.455 118.513 -2.058 RESID 55 (R): HA 4.404 4.404 4.354 0.050 RESID 55 (R): CA 57.310 57.310 56.534 0.776 RESID 55 (R): CB 33.612 33.612 30.459 3.153 RESID 55 (R): H 7.759 7.759 7.688 0.071 RESID 56 (L): N 121.468 121.468 123.305 -1.837 RESID 56 (L): HA 4.135 4.135 4.199 -0.064 RESID 56 (L): CA 59.900 59.900 59.849 0.051 RESID 56 (L): CB 40.997 40.997 39.536 1.461 RESID 56 (L): H 7.472 7.472 8.223 -0.751 RESID 57 (P): HA 4.696 4.696 4.189 0.507 RESID 57 (P): CA 66.180 66.180 66.226 -0.046 RESID 57 (P): CB 32.390 32.390 31.108 1.282 RESID 58 (L): N 119.923 119.923 117.115 2.808 RESID 58 (L): HA 4.050 4.050 4.144 -0.094 RESID 58 (L): CA 58.320 58.320 57.280 1.040 RESID 58 (L): CB 42.028 42.028 41.531 0.497 RESID 58 (L): H 8.734 8.734 7.490 1.244 RESID 59 (F): N 116.632 116.632 121.247 -4.615 RESID 59 (F): HA 4.479 4.479 4.237 0.242 RESID 59 (F): CA 63.080 63.080 61.380 1.700 RESID 59 (F): CB 38.852 38.852 38.944 -0.092 RESID 59 (F): H 8.312 8.312 8.703 -0.391 RESID 60 (D): N 120.603 120.603 118.732 1.871 RESID 60 (D): HA 4.671 4.671 4.476 0.195 RESID 60 (D): CA 57.870 57.870 56.265 1.605 RESID 60 (D): CB 41.541 41.541 41.008 0.533 RESID 60 (D): H 7.462 7.462 7.826 -0.364 RESID 61 (A): N 122.470 122.470 122.899 -0.429 RESID 61 (A): HA 4.261 4.261 3.983 0.278 RESID 61 (A): CA 54.546 54.546 54.420 0.126 RESID 61 (A): CB 18.880 18.880 18.346 0.534 RESID 61 (A): H 7.664 7.664 7.511 0.153 RESID 62 (I): N 115.525 115.525 117.978 -2.453 RESID 62 (I): HA 3.682 3.682 3.002 0.680 RESID 62 (I): CA 63.420 63.420 63.554 -0.134 RESID 62 (I): CB 40.155 40.155 37.871 2.284 RESID 62 (I): H 7.653 7.653 7.426 0.227 RESID 63 (R): N 121.016 121.016 119.873 1.143 RESID 63 (R): HA 3.474 3.474 3.461 0.013 RESID 63 (R): CA 62.370 62.370 61.532 0.838 RESID 63 (R): H 6.917 6.917 7.208 -0.291 RESID 64 (P): HA 4.311 4.311 4.123 0.188 RESID 64 (P): CA 65.740 65.740 65.564 0.176 RESID 64 (P): CB 32.187 32.187 31.057 1.130 RESID 65 (L): N 114.713 114.713 115.103 -0.390 RESID 65 (L): HA 3.920 3.920 4.050 -0.130 RESID 65 (L): CA 55.660 55.660 56.166 -0.506 RESID 65 (L): CB 42.108 42.108 41.846 0.263 RESID 65 (L): H 8.074 8.074 7.519 0.555 RESID 66 (I): N 120.129 120.129 118.899 1.230 RESID 66 (I): HA 4.305 4.305 4.105 0.200 RESID 66 (I): CA 56.760 56.760 61.828 -5.068 RESID 66 (I): CB 36.644 36.644 37.518 -0.874 RESID 66 (I): H 7.398 7.398 7.505 -0.107 RESID 67 (P): HA 4.305 4.305 4.318 -0.013 RESID 67 (P): CA 63.640 63.640 62.695 0.945 RESID 67 (P): CB 33.289 33.289 32.334 0.955 RESID 68 (L): N 124.673 124.673 123.352 1.321 RESID 68 (L): HA 3.850 3.850 3.984 -0.134 RESID 68 (L): CA 59.620 59.620 59.575 0.045 RESID 68 (L): CB 42.467 42.467 42.074 0.393 RESID 68 (L): H 8.471 8.471 8.331 0.140 RESID 69 (K): N 115.247 115.247 118.794 -3.547 RESID 69 (K): HA 4.169 4.169 4.055 0.114 RESID 69 (K): CA 59.020 59.020 59.761 -0.741 RESID 69 (K): CB 32.506 32.506 31.928 0.578 RESID 69 (K): H 8.536 8.536 8.451 0.085 RESID 70 (H): N 118.849 118.849 117.153 1.696 RESID 70 (H): HA 5.225 5.225 4.308 0.917 RESID 70 (H): CA 54.889 54.889 58.566 -3.677 RESID 70 (H): CB 35.038 35.038 29.685 5.353 RESID 70 (H): H 8.060 8.060 8.477 -0.417 RESID 71 (Q): N 122.130 122.130 119.690 2.440 RESID 71 (Q): HA 3.699 3.699 3.997 -0.298 RESID 71 (Q): CA 61.690 61.690 59.539 2.151 RESID 71 (Q): CB 29.250 29.250 28.747 0.503 RESID 71 (Q): H 7.732 7.732 8.363 -0.631 RESID 72 (V): N 119.182 119.182 119.862 -0.680 RESID 72 (V): HA 3.808 3.808 3.575 0.233 RESID 72 (V): CA 67.220 67.220 67.341 -0.120 RESID 72 (V): CB 31.814 31.814 31.680 0.134 RESID 72 (V): H 8.203 8.203 7.730 0.473 RESID 73 (E): N 121.878 121.878 119.964 1.914 RESID 73 (E): HA 3.978 3.978 3.971 0.007 RESID 73 (E): CA 60.100 60.100 59.489 0.611 RESID 73 (E): CB 30.660 30.660 29.670 0.990 RESID 73 (E): H 8.136 8.136 7.846 0.290 RESID 74 (Y): N 119.780 119.780 120.722 -0.942 RESID 74 (Y): HA 3.677 3.677 4.062 -0.385 RESID 74 (Y): CA 63.310 63.310 61.830 1.480 RESID 74 (Y): CB 40.020 40.020 38.456 1.564 RESID 74 (Y): H 8.491 8.491 8.510 -0.019 RESID 75 (D): N 120.231 120.231 117.851 2.380 RESID 75 (D): HA 4.143 4.143 4.385 -0.242 RESID 75 (D): CA 57.560 57.560 57.616 -0.056 RESID 75 (D): CB 40.578 40.578 40.953 -0.375 RESID 75 (D): H 8.566 8.566 8.311 0.255 RESID 76 (Q): N 118.324 118.324 116.362 1.962 RESID 76 (Q): HA 4.056 4.056 4.039 0.017 RESID 76 (Q): CA 58.430 58.430 58.121 0.309 RESID 76 (Q): CB 29.430 29.430 29.233 0.197 RESID 76 (Q): H 7.844 7.844 7.726 0.118 RESID 77 (L): N 117.932 117.932 116.910 1.022 RESID 77 (L): HA 4.197 4.197 4.096 0.101 RESID 77 (L): CA 55.910 55.910 56.052 -0.142 RESID 77 (L): CB 45.404 45.404 42.492 2.913 RESID 77 (L): H 7.665 7.665 7.487 0.178 RESID 78 (T): N 110.323 110.323 110.019 0.304 RESID 78 (T): HA 3.709 3.709 4.607 -0.898 RESID 78 (T): CA 59.750 59.750 59.300 0.451 RESID 78 (T): CB 69.110 69.110 69.723 -0.613 RESID 78 (T): H 7.130 7.130 7.365 -0.235 RESID 79 (P): HA 4.246 4.246 4.439 -0.193 RESID 79 (P): CA 63.680 63.680 63.032 0.648 RESID 79 (P): CB 32.391 32.391 31.453 0.938 N HA C CA CB H RESID 3 (R): 0.770 -0.076 ----- 0.120 -0.143 0.127 RESID 4 (K): 2.530 -0.043 ----- 0.524 1.048 -0.107 RESID 5 (V): 2.379 -0.060 ----- 0.618 0.458 0.119 RESID 6 (A): 0.357 -0.201 ----- 0.776 0.916 0.555 RESID 7 (R): 0.903 0.106 ----- 0.549 0.527 0.150 RESID 8 (E): -0.726 -0.115 ----- 0.533 0.588 -0.066 RESID 9 (F): 1.699 -0.293 ----- 3.255 1.135 0.062 RESID 10 (R): -0.750 0.271 ----- 0.595 1.033 -0.057 RESID 11 (H): -1.712 0.213 ----- 0.267 0.077 -0.241 RESID 12 (K): 1.652 -0.016 ----- 0.317 0.285 0.018 RESID 13 (V): -0.193 -0.578 ----- 2.020 1.155 -0.261 RESID 14 (D): -1.766 -0.101 ----- 0.257 0.509 0.465 RESID 15 (F): -1.331 0.023 ----- -0.158 1.176 -0.069 RESID 16 (L): 0.328 0.100 ----- 1.949 2.905 -0.368 RESID 17 (I): 3.614 -0.213 ----- 1.295 0.755 1.165 RESID 18 (E): 1.565 0.168 ----- 0.317 1.531 -0.329 RESID 19 (N): -0.703 0.188 ----- -0.117 1.898 -0.414 RESID 20 (D): 8.464 -0.467 ----- 2.710 -0.276 0.290 RESID 21 (A): -0.905 0.198 ----- 0.207 0.452 0.562 RESID 22 (E): 0.784 0.081 ----- 0.170 2.719 -1.175 RESID 23 (K): 3.626 0.059 ----- 2.530 1.321 -0.484 RESID 24 (D): -2.025 -0.053 ----- 1.111 0.610 0.872 RESID 25 (Y): -0.341 0.054 ----- 1.200 0.060 -0.595 RESID 26 (L): 1.001 -0.282 ----- 0.188 0.524 -0.010 RESID 27 (Y): -1.448 -0.354 ----- 5.202 1.262 -0.079 RESID 28 (D): 3.489 -0.012 ----- 1.096 0.521 0.408 RESID 29 (V): 0.367 0.028 ----- -0.778 -0.075 0.045 RESID 30 (L): 3.041 -0.045 ----- 0.421 0.743 -0.363 RESID 31 (R): 3.358 -0.051 ----- 0.541 0.166 0.581 RESID 32 (M): 0.644 0.191 ----- -1.000 -0.635 -0.117 RESID 33 (Y): 1.726 0.351 ----- 0.750 1.829 -0.520 RESID 34 (H): 3.677 -0.357 ----- 1.445 1.058 0.399 RESID 35 (Q): -5.360 -0.249 ----- 0.126 0.827 -1.020 RESID 36 (T): 2.322 -0.153 ----- 2.023 1.891 0.179 RESID 37 (M): 2.879 -0.458 ----- 0.053 0.718 1.949 RESID 38 (D): -3.730 0.090 ----- 0.059 -0.132 -0.375 RESID 39 (V): 3.320 0.129 ----- 0.372 1.038 -0.384 RESID 40 (A): 2.984 -0.132 ----- 0.570 0.083 0.266 RESID 41 (V): 3.336 -0.163 ----- 0.531 0.720 0.023 RESID 42 (L): 1.026 0.089 ----- 0.722 0.014 0.022 RESID 43 (V): -3.224 -0.205 ----- 3.165 1.421 0.321 RESID 44 (G): -1.810 ----- ----- 0.991 ----- 0.087 RESID 45 (D): -0.058 0.325 ----- 0.483 0.442 0.868 RESID 46 (L): 2.896 0.236 ----- 0.032 0.992 0.450 RESID 47 (K): 0.037 0.117 ----- 0.695 1.066 0.295 RESID 48 (L): -3.630 0.229 ----- 0.057 -0.135 -0.289 RESID 49 (V): -1.143 0.536 ----- -0.325 2.892 0.056 RESID 50 (I): 6.751 -0.490 ----- 1.337 -3.656 0.916 RESID 51 (N): -0.010 0.274 ----- 0.143 1.024 -0.797 RESID 52 (E): -1.095 0.131 ----- 2.285 -0.185 0.019 RESID 53 (P): ----- 0.020 ----- 1.778 1.022 ----- RESID 54 (S): 2.229 -0.160 ----- 1.460 -0.436 0.859 RESID 55 (R): -2.058 0.050 ----- 0.776 3.153 0.071 RESID 56 (L): -1.837 -0.064 ----- 0.051 1.461 -0.751 RESID 57 (P): ----- 0.507 ----- -0.046 1.282 ----- RESID 58 (L): 2.808 -0.094 ----- 1.040 0.497 1.244 RESID 59 (F): -4.615 0.242 ----- 1.700 -0.092 -0.391 RESID 60 (D): 1.871 0.195 ----- 1.605 0.533 -0.364 RESID 61 (A): -0.429 0.278 ----- 0.126 0.534 0.153 RESID 62 (I): -2.453 0.680 ----- -0.134 2.284 0.227 RESID 63 (R): 1.143 0.013 ----- 0.838 ----- -0.291 RESID 64 (P): ----- 0.188 ----- 0.176 1.130 ----- RESID 65 (L): -0.390 -0.130 ----- -0.506 0.263 0.555 RESID 66 (I): 1.230 0.200 ----- -5.068 -0.874 -0.107 RESID 67 (P): ----- -0.013 ----- 0.945 0.955 ----- RESID 68 (L): 1.321 -0.134 ----- 0.045 0.393 0.140 RESID 69 (K): -3.547 0.114 ----- -0.741 0.578 0.085 RESID 70 (H): 1.696 0.917 ----- -3.677 5.353 -0.417 RESID 71 (Q): 2.440 -0.298 ----- 2.151 0.503 -0.631 RESID 72 (V): -0.680 0.233 ----- -0.120 0.134 0.473 RESID 73 (E): 1.914 0.007 ----- 0.611 0.990 0.290 RESID 74 (Y): -0.942 -0.385 ----- 1.480 1.564 -0.019 RESID 75 (D): 2.380 -0.242 ----- -0.056 -0.375 0.255 RESID 76 (Q): 1.962 0.017 ----- 0.309 0.197 0.118 RESID 77 (L): 1.022 0.101 ----- -0.142 2.913 0.178 RESID 78 (T): 0.304 -0.898 ----- 0.451 -0.613 -0.235 RESID 79 (P): ----- -0.193 ----- 0.648 0.938 ----- DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 72 Average Difference: -0.624 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 79 Average Difference: -0.006 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.430 ppm Count: 78 Average Difference: -0.628 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 76 Average Difference: -0.794 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 72 Average Difference: -0.064 +/- 0.518 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.938 -0.408 RESID 2 (D): CA 55.590 55.590 53.182 2.408 RESID 2 (D): CB 41.693 41.693 42.731 -1.038 RESID 3 (R): N 121.498 121.498 120.312 1.186 RESID 3 (R): HA 4.241 4.241 4.127 0.114 RESID 3 (R): CA 57.670 57.670 58.594 -0.924 RESID 3 (R): CB 30.510 30.510 30.436 0.074 RESID 3 (R): H 8.382 8.382 8.628 -0.246 RESID 4 (K): N 122.257 122.257 119.601 2.656 RESID 4 (K): HA 4.058 4.058 4.056 0.002 RESID 4 (K): CA 59.710 59.710 59.027 0.683 RESID 4 (K): CB 33.276 33.276 31.570 1.706 RESID 4 (K): H 8.226 8.226 8.239 -0.013 RESID 5 (V): N 120.494 120.494 119.004 1.490 RESID 5 (V): HA 3.721 3.721 3.807 -0.086 RESID 5 (V): CA 66.650 66.650 65.226 1.424 RESID 5 (V): CB 32.074 32.074 30.744 1.330 RESID 5 (V): H 8.109 8.109 7.970 0.139 RESID 6 (A): N 123.149 123.149 122.852 0.297 RESID 6 (A): HA 4.035 4.035 4.195 -0.160 RESID 6 (A): CA 55.890 55.890 55.344 0.546 RESID 6 (A): CB 19.260 19.260 18.307 0.953 RESID 6 (A): H 8.374 8.374 7.447 0.927 RESID 7 (R): N 119.587 119.587 118.414 1.173 RESID 7 (R): HA 4.001 4.001 3.793 0.208 RESID 7 (R): CA 59.770 59.770 59.349 0.421 RESID 7 (R): CB 30.770 30.770 29.911 0.859 RESID 7 (R): H 7.992 7.992 7.677 0.315 RESID 8 (E): N 119.745 119.745 119.838 -0.093 RESID 8 (E): HA 4.058 4.058 3.903 0.155 RESID 8 (E): CA 59.770 59.770 59.489 0.281 RESID 8 (E): CB 29.950 29.950 29.824 0.126 RESID 8 (E): H 8.165 8.165 7.856 0.309 RESID 9 (F): N 121.436 121.436 119.255 2.181 RESID 9 (F): HA 4.127 4.127 4.355 -0.228 RESID 9 (F): CA 63.020 63.020 60.000 3.020 RESID 9 (F): CB 39.623 39.623 38.419 1.204 RESID 9 (F): H 8.180 8.180 8.183 -0.003 RESID 10 (R): N 119.028 119.028 119.772 -0.744 RESID 10 (R): HA 3.861 3.861 3.647 0.214 RESID 10 (R): CA 59.580 59.580 59.425 0.155 RESID 10 (R): CB 30.320 30.320 29.591 0.729 RESID 10 (R): H 7.910 7.910 7.844 0.066 RESID 11 (H): N 116.563 116.563 118.065 -1.502 RESID 11 (H): HA 4.456 4.456 4.244 0.212 RESID 11 (H): CA 59.180 59.180 58.859 0.321 RESID 11 (H): CB 30.030 30.030 29.808 0.222 RESID 11 (H): H 8.001 8.001 8.134 -0.133 RESID 12 (K): N 120.773 120.773 119.401 1.372 RESID 12 (K): HA 4.008 4.008 4.136 -0.128 RESID 12 (K): CA 59.980 59.980 59.789 0.191 RESID 12 (K): CB 32.693 32.693 32.339 0.354 RESID 12 (K): H 7.796 7.796 7.802 -0.006 RESID 13 (V): N 120.125 120.125 119.386 0.739 RESID 13 (V): HA 3.111 3.111 3.612 -0.501 RESID 13 (V): CA 68.180 68.180 67.211 0.969 RESID 13 (V): CB 32.140 32.140 31.725 0.415 RESID 13 (V): H 7.821 7.821 7.306 0.514 RESID 14 (D): N 117.462 117.462 119.129 -1.667 RESID 14 (D): HA 4.262 4.262 4.295 -0.033 RESID 14 (D): CA 57.400 57.400 57.048 0.352 RESID 14 (D): CB 41.314 41.314 40.848 0.466 RESID 14 (D): H 8.276 8.276 7.819 0.457 RESID 15 (F): N 117.914 117.914 119.001 -1.087 RESID 15 (F): HA 4.362 4.362 4.222 0.140 RESID 15 (F): CA 60.190 60.190 60.429 -0.239 RESID 15 (F): CB 40.698 40.698 39.520 1.178 RESID 15 (F): H 7.664 7.664 7.668 -0.004 RESID 16 (L): N 116.737 116.737 117.469 -0.732 RESID 16 (L): HA 4.234 4.234 4.344 -0.110 RESID 16 (L): CA 56.420 56.420 54.535 1.885 RESID 16 (L): CB 45.078 45.078 42.813 2.265 RESID 16 (L): H 7.658 7.658 7.782 -0.124 RESID 17 (I): N 120.533 120.533 117.488 3.045 RESID 17 (I): HA 4.108 4.108 4.315 -0.207 RESID 17 (I): CA 60.540 60.540 59.589 0.951 RESID 17 (I): CB 38.357 38.357 37.733 0.624 RESID 17 (I): H 8.336 8.336 7.200 1.136 RESID 18 (E): N 124.531 124.531 123.162 1.369 RESID 18 (E): HA 4.210 4.210 4.025 0.185 RESID 18 (E): CA 58.600 58.600 58.293 0.307 RESID 18 (E): CB 31.010 31.010 29.451 1.559 RESID 18 (E): H 8.276 8.276 8.544 -0.268 RESID 19 (N): N 117.630 117.630 118.093 -0.463 RESID 19 (N): HA 4.805 4.805 4.611 0.194 RESID 19 (N): CA 53.738 53.738 53.755 -0.017 RESID 19 (N): CB 41.178 41.178 39.394 1.784 RESID 19 (N): H 7.700 7.700 8.122 -0.422 RESID 20 (D): N 127.428 127.428 119.718 7.710 RESID 20 (D): HA 4.249 4.249 4.712 -0.463 RESID 20 (D): CA 58.850 58.850 56.348 2.502 RESID 20 (D): CB 41.314 41.314 41.446 -0.132 RESID 20 (D): H 8.998 8.998 8.759 0.239 RESID 21 (A): N 122.271 122.271 123.136 -0.865 RESID 21 (A): HA 4.260 4.260 4.098 0.162 RESID 21 (A): CA 56.000 56.000 55.649 0.351 RESID 21 (A): CB 18.650 18.650 18.274 0.376 RESID 21 (A): H 8.346 8.346 7.761 0.585 RESID 22 (E): N 118.716 118.716 118.105 0.611 RESID 22 (E): HA 4.114 4.114 4.008 0.106 RESID 22 (E): CA 60.360 60.360 60.193 0.167 RESID 22 (E): CB 31.772 31.772 29.088 2.683 RESID 22 (E): H 7.724 7.724 8.861 -1.137 RESID 23 (K): N 121.088 121.088 117.434 3.654 RESID 23 (K): HA 3.811 3.811 3.865 -0.054 RESID 23 (K): CA 61.670 61.670 59.300 2.370 RESID 23 (K): CB 33.070 33.070 31.932 1.138 RESID 23 (K): H 7.618 7.618 7.998 -0.380 RESID 24 (D): N 119.010 119.010 120.893 -1.883 RESID 24 (D): HA 4.489 4.489 4.705 -0.216 RESID 24 (D): CA 58.510 58.510 57.256 1.254 RESID 24 (D): CB 40.837 40.837 40.681 0.156 RESID 24 (D): H 8.424 8.424 7.707 0.717 RESID 25 (Y): N 120.417 120.417 120.375 0.042 RESID 25 (Y): HA 4.243 4.243 4.221 0.022 RESID 25 (Y): CA 62.190 62.190 60.961 1.229 RESID 25 (Y): CB 38.499 38.499 38.596 -0.097 RESID 25 (Y): H 7.676 7.676 8.245 -0.569 RESID 26 (L): N 120.960 120.960 121.078 -0.118 RESID 26 (L): HA 3.601 3.601 3.823 -0.222 RESID 26 (L): CA 59.440 59.440 58.556 0.884 RESID 26 (L): CB 42.151 42.151 41.794 0.357 RESID 26 (L): H 7.965 7.965 7.984 -0.019 RESID 27 (Y): N 116.521 116.521 118.030 -1.509 RESID 27 (Y): HA 3.776 3.776 4.083 -0.307 RESID 27 (Y): CA 64.410 64.410 60.669 3.741 RESID 27 (Y): CB 38.403 38.403 37.425 0.978 RESID 27 (Y): H 8.097 8.097 8.405 -0.308 RESID 28 (D): N 123.384 123.384 119.531 3.853 RESID 28 (D): HA 4.476 4.476 4.512 -0.036 RESID 28 (D): CA 58.540 58.540 57.337 1.203 RESID 28 (D): CB 41.394 41.394 40.711 0.683 RESID 28 (D): H 8.355 8.355 7.876 0.479 RESID 29 (V): N 121.272 121.272 120.638 0.634 RESID 29 (V): HA 3.713 3.713 3.564 0.149 RESID 29 (V): CA 66.650 66.650 66.984 -0.334 RESID 29 (V): CB 31.918 31.918 31.606 0.312 RESID 29 (V): H 8.252 8.252 8.101 0.151 RESID 30 (L): N 122.443 122.443 119.683 2.760 RESID 30 (L): HA 4.043 4.043 4.074 -0.031 RESID 30 (L): CA 58.880 58.880 58.296 0.584 RESID 30 (L): CB 42.281 42.281 41.550 0.730 RESID 30 (L): H 7.987 7.987 8.480 -0.493 RESID 31 (R): N 122.386 122.386 118.868 3.518 RESID 31 (R): HA 4.016 4.016 4.065 -0.049 RESID 31 (R): CA 60.380 60.380 59.560 0.820 RESID 31 (R): CB 30.400 30.400 30.211 0.189 RESID 31 (R): H 8.637 8.637 8.021 0.616 RESID 32 (M): N 120.006 120.006 119.520 0.486 RESID 32 (M): HA 4.359 4.359 4.179 0.179 RESID 32 (M): CA 58.490 58.490 58.249 0.241 RESID 32 (M): CB 31.677 31.677 32.210 -0.533 RESID 32 (M): H 8.327 8.327 8.520 -0.193 RESID 33 (Y): N 123.220 123.220 121.113 2.107 RESID 33 (Y): HA 4.724 4.724 4.182 0.542 RESID 33 (Y): CA 61.000 61.000 60.268 0.732 RESID 33 (Y): CB 39.687 39.687 37.711 1.976 RESID 33 (Y): H 8.054 8.054 8.841 -0.787 RESID 34 (H): N 120.860 120.860 117.566 3.294 RESID 34 (H): HA 3.776 3.776 4.111 -0.335 RESID 34 (H): CA 60.710 60.710 59.100 1.610 RESID 34 (H): CB 31.392 31.392 30.183 1.209 RESID 34 (H): H 8.548 8.548 7.949 0.599 RESID 35 (Q): N 113.582 113.582 118.737 -5.155 RESID 35 (Q): HA 4.000 4.000 4.156 -0.156 RESID 35 (Q): CA 58.680 58.680 58.404 0.276 RESID 35 (Q): CB 30.550 30.550 29.697 0.853 RESID 35 (Q): H 7.542 7.542 8.320 -0.778 RESID 36 (T): N 111.117 111.117 108.650 2.467 RESID 36 (T): HA 4.214 4.214 4.289 -0.075 RESID 36 (T): CA 63.980 63.980 62.748 1.232 RESID 36 (T): CB 71.670 71.670 69.614 2.056 RESID 36 (T): H 8.569 8.569 8.410 0.159 RESID 37 (M): N 120.444 120.444 116.737 3.707 RESID 37 (M): HA 3.740 3.740 4.229 -0.489 RESID 37 (M): CA 56.430 56.430 56.494 -0.064 RESID 37 (M): CB 31.399 31.399 30.246 1.153 RESID 37 (M): H 9.542 9.542 7.610 1.932 RESID 38 (D): N 117.020 117.020 120.866 -3.846 RESID 38 (D): HA 4.944 4.944 4.825 0.119 RESID 38 (D): CA 53.476 53.476 53.325 0.151 RESID 38 (D): CB 42.040 42.040 42.508 -0.468 RESID 38 (D): H 7.456 7.456 7.645 -0.189 RESID 39 (V): N 128.507 128.507 125.936 2.571 RESID 39 (V): HA 3.831 3.831 3.556 0.275 RESID 39 (V): CA 64.840 64.840 64.095 0.745 RESID 39 (V): CB 32.700 32.700 31.488 1.212 RESID 39 (V): H 8.425 8.425 8.709 -0.284 RESID 40 (A): N 125.621 125.621 122.356 3.265 RESID 40 (A): HA 3.987 3.987 4.010 -0.023 RESID 40 (A): CA 55.860 55.860 55.013 0.847 RESID 40 (A): CB 18.470 18.470 18.341 0.129 RESID 40 (A): H 7.998 7.998 7.676 0.322 RESID 41 (V): N 122.132 122.132 118.982 3.150 RESID 41 (V): HA 3.571 3.571 3.719 -0.148 RESID 41 (V): CA 66.680 66.680 66.645 0.035 RESID 41 (V): CB 32.702 32.702 31.855 0.847 RESID 41 (V): H 7.663 7.663 7.601 0.062 RESID 42 (L): N 120.190 120.190 118.734 1.456 RESID 42 (L): HA 4.260 4.260 4.063 0.197 RESID 42 (L): CA 58.990 58.990 58.357 0.633 RESID 42 (L): CB 40.705 40.705 40.862 -0.157 RESID 42 (L): H 7.361 7.361 7.288 0.073 RESID 43 (V): N 116.802 116.802 119.334 -2.532 RESID 43 (V): HA 3.417 3.417 3.522 -0.105 RESID 43 (V): CA 68.780 68.780 65.727 3.054 RESID 43 (V): CB 31.980 31.980 30.394 1.586 RESID 43 (V): H 8.062 8.062 7.661 0.401 RESID 44 (G): N 106.242 106.242 108.544 -2.302 RESID 44 (G): CA 48.316 48.316 47.340 0.976 RESID 44 (G): H 7.901 7.901 7.964 -0.063 RESID 45 (D): N 123.359 123.359 123.214 0.145 RESID 45 (D): HA 4.665 4.665 4.544 0.121 RESID 45 (D): CA 57.760 57.760 57.408 0.352 RESID 45 (D): CB 40.868 40.868 40.459 0.409 RESID 45 (D): H 8.680 8.680 7.768 0.912 RESID 46 (L): N 123.201 123.201 120.281 2.920 RESID 46 (L): HA 4.066 4.066 3.907 0.159 RESID 46 (L): CA 58.120 58.120 58.177 -0.057 RESID 46 (L): CB 42.999 42.999 41.920 1.079 RESID 46 (L): H 9.018 9.018 8.493 0.525 RESID 47 (K): N 119.196 119.196 119.391 -0.195 RESID 47 (K): HA 3.970 3.970 3.991 -0.021 RESID 47 (K): CA 60.290 60.290 59.910 0.380 RESID 47 (K): CB 33.141 33.141 32.052 1.089 RESID 47 (K): H 8.017 8.017 7.787 0.230 RESID 48 (L): N 116.358 116.358 118.970 -2.612 RESID 48 (L): HA 4.161 4.161 4.085 0.076 RESID 48 (L): CA 57.670 57.670 57.661 0.009 RESID 48 (L): CB 42.160 42.160 42.265 -0.105 RESID 48 (L): H 7.143 7.143 7.498 -0.355 RESID 49 (V): N 112.662 112.662 115.368 -2.706 RESID 49 (V): HA 4.473 4.473 4.183 0.290 RESID 49 (V): CA 62.060 62.060 62.566 -0.506 RESID 49 (V): CB 35.166 35.166 33.061 2.105 RESID 49 (V): H 7.266 7.266 7.669 -0.403 RESID 50 (I): N 124.631 124.631 119.058 5.573 RESID 50 (I): HA 3.845 3.845 4.342 -0.497 RESID 50 (I): CA 61.590 61.590 60.607 0.983 RESID 50 (I): CB 35.161 35.161 38.981 -3.820 RESID 50 (I): H 8.475 8.475 7.586 0.889 RESID 51 (N): N 119.027 119.027 118.805 0.222 RESID 51 (N): HA 4.707 4.707 4.558 0.149 RESID 51 (N): CA 53.448 53.448 53.304 0.144 RESID 51 (N): CB 38.961 38.961 38.221 0.740 RESID 51 (N): H 7.347 7.347 8.109 -0.762 RESID 52 (E): N 115.889 115.889 118.654 -2.765 RESID 52 (E): HA 4.888 4.888 4.744 0.144 RESID 52 (E): CA 54.785 54.785 52.902 1.883 RESID 52 (E): CB 31.020 31.020 31.060 -0.040 RESID 52 (E): H 7.438 7.438 7.616 -0.178 RESID 53 (P): HA 4.210 4.210 4.189 0.021 RESID 53 (P): CA 66.960 66.960 65.230 1.730 RESID 53 (P): CB 32.948 32.948 31.832 1.116 RESID 54 (S): N 113.711 113.711 111.774 1.937 RESID 54 (S): HA 4.173 4.173 4.338 -0.165 RESID 54 (S): CA 61.650 61.650 60.152 1.498 RESID 54 (S): CB 62.930 62.930 63.214 -0.284 RESID 54 (S): H 8.946 8.946 8.111 0.835 RESID 55 (R): N 116.455 116.455 120.023 -3.568 RESID 55 (R): HA 4.404 4.404 4.447 -0.043 RESID 55 (R): CA 57.310 57.310 56.807 0.503 RESID 55 (R): CB 33.612 33.612 30.553 3.059 RESID 55 (R): H 7.759 7.759 7.703 0.056 RESID 56 (L): N 121.468 121.468 123.270 -1.802 RESID 56 (L): HA 4.135 4.135 4.252 -0.117 RESID 56 (L): CA 59.900 59.900 59.947 -0.047 RESID 56 (L): CB 40.997 40.997 39.579 1.418 RESID 56 (L): H 7.472 7.472 8.466 -0.994 RESID 57 (P): HA 4.696 4.696 4.204 0.492 RESID 57 (P): CA 66.180 66.180 66.194 -0.014 RESID 57 (P): CB 32.390 32.390 31.144 1.246 RESID 58 (L): N 119.923 119.923 117.404 2.519 RESID 58 (L): HA 4.050 4.050 4.177 -0.127 RESID 58 (L): CA 58.320 58.320 57.630 0.690 RESID 58 (L): CB 42.028 42.028 41.627 0.401 RESID 58 (L): H 8.734 8.734 7.624 1.110 RESID 59 (F): N 116.632 116.632 120.948 -4.316 RESID 59 (F): HA 4.479 4.479 4.288 0.191 RESID 59 (F): CA 63.080 63.080 61.933 1.147 RESID 59 (F): CB 38.852 38.852 39.373 -0.521 RESID 59 (F): H 8.312 8.312 8.745 -0.433 RESID 60 (D): N 120.603 120.603 119.247 1.356 RESID 60 (D): HA 4.671 4.671 4.405 0.266 RESID 60 (D): CA 57.870 57.870 56.758 1.112 RESID 60 (D): CB 41.541 41.541 41.030 0.511 RESID 60 (D): H 7.462 7.462 7.852 -0.390 RESID 61 (A): N 122.470 122.470 122.551 -0.081 RESID 61 (A): HA 4.261 4.261 3.968 0.293 RESID 61 (A): CA 54.546 54.546 54.474 0.072 RESID 61 (A): CB 18.880 18.880 18.390 0.490 RESID 61 (A): H 7.664 7.664 7.412 0.252 RESID 62 (I): N 115.525 115.525 118.032 -2.507 RESID 62 (I): HA 3.682 3.682 3.032 0.650 RESID 62 (I): CA 63.420 63.420 63.634 -0.214 RESID 62 (I): CB 40.155 40.155 37.948 2.207 RESID 62 (I): H 7.653 7.653 7.540 0.113 RESID 63 (R): N 121.016 121.016 119.909 1.107 RESID 63 (R): HA 3.474 3.474 3.386 0.088 RESID 63 (R): CA 62.370 62.370 61.594 0.776 RESID 63 (R): H 6.917 6.917 7.252 -0.335 RESID 64 (P): HA 4.311 4.311 4.089 0.222 RESID 64 (P): CA 65.740 65.740 65.583 0.157 RESID 64 (P): CB 32.187 32.187 31.015 1.172 RESID 65 (L): N 114.713 114.713 115.746 -1.033 RESID 65 (L): HA 3.920 3.920 4.048 -0.128 RESID 65 (L): CA 55.660 55.660 56.040 -0.380 RESID 65 (L): CB 42.108 42.108 41.835 0.273 RESID 65 (L): H 8.074 8.074 7.426 0.648 RESID 66 (I): N 120.129 120.129 119.065 1.064 RESID 66 (I): HA 4.305 4.305 4.131 0.174 RESID 66 (I): CA 56.760 56.760 61.600 -4.840 RESID 66 (I): CB 36.644 36.644 37.283 -0.639 RESID 66 (I): H 7.398 7.398 7.505 -0.107 RESID 67 (P): HA 4.305 4.305 4.351 -0.046 RESID 67 (P): CA 63.640 63.640 62.568 1.072 RESID 67 (P): CB 33.289 33.289 32.460 0.829 RESID 68 (L): N 124.673 124.673 123.180 1.493 RESID 68 (L): HA 3.850 3.850 3.957 -0.107 RESID 68 (L): CA 59.620 59.620 58.989 0.631 RESID 68 (L): CB 42.467 42.467 41.434 1.033 RESID 68 (L): H 8.471 8.471 8.406 0.065 RESID 69 (K): N 115.247 115.247 118.766 -3.519 RESID 69 (K): HA 4.169 4.169 4.021 0.148 RESID 69 (K): CA 59.020 59.020 59.136 -0.116 RESID 69 (K): CB 32.506 32.506 31.511 0.995 RESID 69 (K): H 8.536 8.536 8.415 0.121 RESID 70 (H): N 118.849 118.849 118.415 0.434 RESID 70 (H): HA 5.225 5.225 4.419 0.806 RESID 70 (H): CA 54.889 54.889 58.191 -3.302 RESID 70 (H): CB 35.038 35.038 29.492 5.546 RESID 70 (H): H 8.060 8.060 8.247 -0.187 RESID 71 (Q): N 122.130 122.130 120.077 2.053 RESID 71 (Q): HA 3.699 3.699 4.086 -0.387 RESID 71 (Q): CA 61.690 61.690 59.021 2.669 RESID 71 (Q): CB 29.250 29.250 28.351 0.899 RESID 71 (Q): H 7.732 7.732 8.379 -0.647 RESID 72 (V): N 119.182 119.182 120.533 -1.351 RESID 72 (V): HA 3.808 3.808 3.688 0.120 RESID 72 (V): CA 67.220 67.220 66.097 1.123 RESID 72 (V): CB 31.814 31.814 31.789 0.025 RESID 72 (V): H 8.203 8.203 7.864 0.339 RESID 73 (E): N 121.878 121.878 119.868 2.010 RESID 73 (E): HA 3.978 3.978 4.044 -0.066 RESID 73 (E): CA 60.100 60.100 59.461 0.639 RESID 73 (E): CB 30.660 30.660 29.682 0.978 RESID 73 (E): H 8.136 8.136 7.824 0.312 RESID 74 (Y): N 119.780 119.780 121.571 -1.791 RESID 74 (Y): HA 3.677 3.677 4.108 -0.431 RESID 74 (Y): CA 63.310 63.310 61.438 1.872 RESID 74 (Y): CB 40.020 40.020 38.285 1.735 RESID 74 (Y): H 8.491 8.491 8.555 -0.064 RESID 75 (D): N 120.231 120.231 118.013 2.218 RESID 75 (D): HA 4.143 4.143 4.565 -0.422 RESID 75 (D): CA 57.560 57.560 56.500 1.060 RESID 75 (D): CB 40.578 40.578 40.793 -0.215 RESID 75 (D): H 8.566 8.566 8.157 0.409 RESID 76 (Q): N 118.324 118.324 117.779 0.545 RESID 76 (Q): HA 4.056 4.056 4.078 -0.022 RESID 76 (Q): CA 58.430 58.430 58.367 0.063 RESID 76 (Q): CB 29.430 29.430 29.230 0.200 RESID 76 (Q): H 7.844 7.844 7.781 0.063 RESID 77 (L): N 117.932 117.932 115.758 2.174 RESID 77 (L): HA 4.197 4.197 4.206 -0.009 RESID 77 (L): CA 55.910 55.910 55.778 0.133 RESID 77 (L): CB 45.404 45.404 42.303 3.101 RESID 77 (L): H 7.665 7.665 7.611 0.054 RESID 78 (T): N 110.323 110.323 114.014 -3.691 RESID 78 (T): HA 3.709 3.709 4.344 -0.635 RESID 78 (T): CA 59.750 59.750 59.690 0.060 RESID 78 (T): CB 69.110 69.110 68.988 0.122 RESID 78 (T): H 7.130 7.130 7.449 -0.319 RESID 79 (P): HA 4.246 4.246 4.387 -0.141 RESID 79 (P): CA 63.680 63.680 63.882 -0.202 RESID 79 (P): CB 32.391 32.391 32.168 0.223 N HA C CA CB H RESID 3 (R): 1.186 0.114 ----- -0.924 0.074 -0.246 RESID 4 (K): 2.656 0.002 ----- 0.683 1.706 -0.013 RESID 5 (V): 1.490 -0.086 ----- 1.424 1.330 0.139 RESID 6 (A): 0.297 -0.160 ----- 0.546 0.953 0.927 RESID 7 (R): 1.173 0.208 ----- 0.421 0.859 0.315 RESID 8 (E): -0.093 0.155 ----- 0.281 0.126 0.309 RESID 9 (F): 2.181 -0.228 ----- 3.020 1.204 -0.003 RESID 10 (R): -0.744 0.214 ----- 0.155 0.729 0.066 RESID 11 (H): -1.502 0.212 ----- 0.321 0.222 -0.133 RESID 12 (K): 1.372 -0.128 ----- 0.191 0.354 -0.006 RESID 13 (V): 0.739 -0.501 ----- 0.969 0.415 0.514 RESID 14 (D): -1.667 -0.033 ----- 0.352 0.466 0.457 RESID 15 (F): -1.087 0.140 ----- -0.239 1.178 -0.004 RESID 16 (L): -0.732 -0.110 ----- 1.885 2.265 -0.124 RESID 17 (I): 3.045 -0.207 ----- 0.951 0.624 1.136 RESID 18 (E): 1.369 0.185 ----- 0.307 1.559 -0.268 RESID 19 (N): -0.463 0.194 ----- -0.017 1.784 -0.422 RESID 20 (D): 7.710 -0.463 ----- 2.502 -0.132 0.239 RESID 21 (A): -0.865 0.162 ----- 0.351 0.376 0.585 RESID 22 (E): 0.611 0.106 ----- 0.167 2.683 -1.137 RESID 23 (K): 3.654 -0.054 ----- 2.370 1.138 -0.380 RESID 24 (D): -1.883 -0.216 ----- 1.254 0.156 0.717 RESID 25 (Y): 0.042 0.022 ----- 1.229 -0.097 -0.569 RESID 26 (L): -0.118 -0.222 ----- 0.884 0.357 -0.019 RESID 27 (Y): -1.509 -0.307 ----- 3.741 0.978 -0.308 RESID 28 (D): 3.853 -0.036 ----- 1.203 0.683 0.479 RESID 29 (V): 0.634 0.149 ----- -0.334 0.312 0.151 RESID 30 (L): 2.760 -0.031 ----- 0.584 0.730 -0.493 RESID 31 (R): 3.518 -0.049 ----- 0.820 0.189 0.616 RESID 32 (M): 0.486 0.179 ----- 0.241 -0.533 -0.193 RESID 33 (Y): 2.107 0.542 ----- 0.732 1.976 -0.787 RESID 34 (H): 3.294 -0.335 ----- 1.610 1.209 0.599 RESID 35 (Q): -5.155 -0.156 ----- 0.276 0.853 -0.778 RESID 36 (T): 2.467 -0.075 ----- 1.232 2.056 0.159 RESID 37 (M): 3.707 -0.489 ----- -0.064 1.153 1.932 RESID 38 (D): -3.846 0.119 ----- 0.151 -0.468 -0.189 RESID 39 (V): 2.571 0.275 ----- 0.745 1.212 -0.284 RESID 40 (A): 3.265 -0.023 ----- 0.847 0.129 0.322 RESID 41 (V): 3.150 -0.148 ----- 0.035 0.847 0.062 RESID 42 (L): 1.456 0.197 ----- 0.633 -0.157 0.073 RESID 43 (V): -2.532 -0.105 ----- 3.054 1.586 0.401 RESID 44 (G): -2.302 ----- ----- 0.976 ----- -0.063 RESID 45 (D): 0.145 0.121 ----- 0.352 0.409 0.912 RESID 46 (L): 2.920 0.159 ----- -0.057 1.079 0.525 RESID 47 (K): -0.195 -0.021 ----- 0.380 1.089 0.230 RESID 48 (L): -2.612 0.076 ----- 0.009 -0.105 -0.355 RESID 49 (V): -2.706 0.290 ----- -0.506 2.105 -0.403 RESID 50 (I): 5.573 -0.497 ----- 0.983 -3.820 0.889 RESID 51 (N): 0.222 0.149 ----- 0.144 0.740 -0.762 RESID 52 (E): -2.765 0.144 ----- 1.883 -0.040 -0.178 RESID 53 (P): ----- 0.021 ----- 1.730 1.116 ----- RESID 54 (S): 1.937 -0.165 ----- 1.498 -0.284 0.835 RESID 55 (R): -3.568 -0.043 ----- 0.503 3.059 0.056 RESID 56 (L): -1.802 -0.117 ----- -0.047 1.418 -0.994 RESID 57 (P): ----- 0.492 ----- -0.014 1.246 ----- RESID 58 (L): 2.519 -0.127 ----- 0.690 0.401 1.110 RESID 59 (F): -4.316 0.191 ----- 1.147 -0.521 -0.433 RESID 60 (D): 1.356 0.266 ----- 1.112 0.511 -0.390 RESID 61 (A): -0.081 0.293 ----- 0.072 0.490 0.252 RESID 62 (I): -2.507 0.650 ----- -0.214 2.207 0.113 RESID 63 (R): 1.107 0.088 ----- 0.776 ----- -0.335 RESID 64 (P): ----- 0.222 ----- 0.157 1.172 ----- RESID 65 (L): -1.033 -0.128 ----- -0.380 0.273 0.648 RESID 66 (I): 1.064 0.174 ----- -4.840 -0.639 -0.107 RESID 67 (P): ----- -0.046 ----- 1.072 0.829 ----- RESID 68 (L): 1.493 -0.107 ----- 0.631 1.033 0.065 RESID 69 (K): -3.519 0.148 ----- -0.116 0.995 0.121 RESID 70 (H): 0.434 0.806 ----- -3.302 5.546 -0.187 RESID 71 (Q): 2.053 -0.387 ----- 2.669 0.899 -0.647 RESID 72 (V): -1.351 0.120 ----- 1.123 0.025 0.339 RESID 73 (E): 2.010 -0.066 ----- 0.639 0.978 0.312 RESID 74 (Y): -1.791 -0.431 ----- 1.872 1.735 -0.064 RESID 75 (D): 2.218 -0.422 ----- 1.060 -0.215 0.409 RESID 76 (Q): 0.545 -0.022 ----- 0.063 0.200 0.063 RESID 77 (L): 2.174 -0.009 ----- 0.133 3.101 0.054 RESID 78 (T): -3.691 -0.635 ----- 0.060 0.122 -0.319 RESID 79 (P): ----- -0.141 ----- -0.202 0.223 ----- DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 72 Average Difference: -0.446 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 79 Average Difference: -0.002 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 78 Average Difference: -0.629 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 76 Average Difference: -0.782 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 72 Average Difference: -0.077 +/- 0.529 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.793 -0.263 RESID 2 (D): CA 55.590 55.590 54.505 1.085 RESID 2 (D): CB 41.693 41.693 42.985 -1.292 RESID 3 (R): N 121.498 121.498 121.687 -0.189 RESID 3 (R): HA 4.241 4.241 3.901 0.340 RESID 3 (R): CA 57.670 57.670 58.301 -0.631 RESID 3 (R): CB 30.510 30.510 29.236 1.274 RESID 3 (R): H 8.382 8.382 8.730 -0.348 RESID 4 (K): N 122.257 122.257 120.647 1.610 RESID 4 (K): HA 4.058 4.058 4.081 -0.023 RESID 4 (K): CA 59.710 59.710 59.473 0.237 RESID 4 (K): CB 33.276 33.276 32.574 0.702 RESID 4 (K): H 8.226 8.226 8.029 0.197 RESID 5 (V): N 120.494 120.494 118.047 2.447 RESID 5 (V): HA 3.721 3.721 3.743 -0.022 RESID 5 (V): CA 66.650 66.650 65.571 1.079 RESID 5 (V): CB 32.074 32.074 31.539 0.535 RESID 5 (V): H 8.109 8.109 8.121 -0.012 RESID 6 (A): N 123.149 123.149 123.123 0.026 RESID 6 (A): HA 4.035 4.035 4.313 -0.278 RESID 6 (A): CA 55.890 55.890 55.168 0.722 RESID 6 (A): CB 19.260 19.260 18.304 0.956 RESID 6 (A): H 8.374 8.374 7.720 0.654 RESID 7 (R): N 119.587 119.587 118.840 0.747 RESID 7 (R): HA 4.001 4.001 3.955 0.046 RESID 7 (R): CA 59.770 59.770 58.509 1.261 RESID 7 (R): CB 30.770 30.770 29.851 0.919 RESID 7 (R): H 7.992 7.992 7.889 0.103 RESID 8 (E): N 119.745 119.745 120.111 -0.366 RESID 8 (E): HA 4.058 4.058 4.111 -0.053 RESID 8 (E): CA 59.770 59.770 59.727 0.043 RESID 8 (E): CB 29.950 29.950 29.877 0.073 RESID 8 (E): H 8.165 8.165 8.328 -0.163 RESID 9 (F): N 121.436 121.436 119.812 1.624 RESID 9 (F): HA 4.127 4.127 4.314 -0.187 RESID 9 (F): CA 63.020 63.020 60.075 2.945 RESID 9 (F): CB 39.623 39.623 38.373 1.250 RESID 9 (F): H 8.180 8.180 8.427 -0.247 RESID 10 (R): N 119.028 119.028 119.561 -0.533 RESID 10 (R): HA 3.861 3.861 3.534 0.327 RESID 10 (R): CA 59.580 59.580 58.448 1.132 RESID 10 (R): CB 30.320 30.320 29.071 1.249 RESID 10 (R): H 7.910 7.910 7.930 -0.020 RESID 11 (H): N 116.563 116.563 118.427 -1.864 RESID 11 (H): HA 4.456 4.456 4.226 0.230 RESID 11 (H): CA 59.180 59.180 59.023 0.157 RESID 11 (H): CB 30.030 30.030 29.948 0.082 RESID 11 (H): H 8.001 8.001 8.156 -0.155 RESID 12 (K): N 120.773 120.773 119.257 1.516 RESID 12 (K): HA 4.008 4.008 4.054 -0.046 RESID 12 (K): CA 59.980 59.980 59.677 0.303 RESID 12 (K): CB 32.693 32.693 32.426 0.267 RESID 12 (K): H 7.796 7.796 7.772 0.024 RESID 13 (V): N 120.125 120.125 120.255 -0.130 RESID 13 (V): HA 3.111 3.111 3.677 -0.566 RESID 13 (V): CA 68.180 68.180 67.158 1.022 RESID 13 (V): CB 32.140 32.140 31.496 0.644 RESID 13 (V): H 7.821 7.821 7.912 -0.091 RESID 14 (D): N 117.462 117.462 119.421 -1.959 RESID 14 (D): HA 4.262 4.262 4.371 -0.109 RESID 14 (D): CA 57.400 57.400 56.984 0.416 RESID 14 (D): CB 41.314 41.314 40.789 0.525 RESID 14 (D): H 8.276 8.276 7.857 0.419 RESID 15 (F): N 117.914 117.914 118.367 -0.453 RESID 15 (F): HA 4.362 4.362 4.331 0.031 RESID 15 (F): CA 60.190 60.190 60.372 -0.182 RESID 15 (F): CB 40.698 40.698 39.491 1.207 RESID 15 (F): H 7.664 7.664 7.791 -0.127 RESID 16 (L): N 116.737 116.737 116.666 0.071 RESID 16 (L): HA 4.234 4.234 4.128 0.106 RESID 16 (L): CA 56.420 56.420 55.054 1.366 RESID 16 (L): CB 45.078 45.078 42.643 2.435 RESID 16 (L): H 7.658 7.658 7.678 -0.020 RESID 17 (I): N 120.533 120.533 116.574 3.959 RESID 17 (I): HA 4.108 4.108 4.270 -0.162 RESID 17 (I): CA 60.540 60.540 60.412 0.128 RESID 17 (I): CB 38.357 38.357 38.842 -0.485 RESID 17 (I): H 8.336 8.336 7.399 0.937 RESID 18 (E): N 124.531 124.531 121.869 2.662 RESID 18 (E): HA 4.210 4.210 4.218 -0.008 RESID 18 (E): CA 58.600 58.600 58.514 0.086 RESID 18 (E): CB 31.010 31.010 29.434 1.576 RESID 18 (E): H 8.276 8.276 8.714 -0.438 RESID 19 (N): N 117.630 117.630 116.424 1.206 RESID 19 (N): HA 4.805 4.805 4.596 0.209 RESID 19 (N): CA 53.738 53.738 54.872 -1.134 RESID 19 (N): CB 41.178 41.178 38.470 2.708 RESID 19 (N): H 7.700 7.700 7.965 -0.265 RESID 20 (D): N 127.428 127.428 117.790 9.638 RESID 20 (D): HA 4.249 4.249 4.189 0.060 RESID 20 (D): CA 58.850 58.850 57.172 1.678 RESID 20 (D): CB 41.314 41.314 39.372 1.942 RESID 20 (D): H 8.998 8.998 7.907 1.091 RESID 21 (A): N 122.271 122.271 121.895 0.376 RESID 21 (A): HA 4.260 4.260 3.956 0.304 RESID 21 (A): CA 56.000 56.000 55.369 0.631 RESID 21 (A): CB 18.650 18.650 18.440 0.210 RESID 21 (A): H 8.346 8.346 7.975 0.371 RESID 22 (E): N 118.716 118.716 117.609 1.107 RESID 22 (E): HA 4.114 4.114 3.991 0.123 RESID 22 (E): CA 60.360 60.360 59.796 0.564 RESID 22 (E): CB 31.772 31.772 29.078 2.694 RESID 22 (E): H 7.724 7.724 8.868 -1.144 RESID 23 (K): N 121.088 121.088 118.053 3.035 RESID 23 (K): HA 3.811 3.811 3.802 0.009 RESID 23 (K): CA 61.670 61.670 58.983 2.687 RESID 23 (K): CB 33.070 33.070 32.033 1.037 RESID 23 (K): H 7.618 7.618 7.433 0.185 RESID 24 (D): N 119.010 119.010 120.554 -1.544 RESID 24 (D): HA 4.489 4.489 4.463 0.026 RESID 24 (D): CA 58.510 58.510 57.573 0.937 RESID 24 (D): CB 40.837 40.837 40.905 -0.068 RESID 24 (D): H 8.424 8.424 7.930 0.494 RESID 25 (Y): N 120.417 120.417 121.413 -0.996 RESID 25 (Y): HA 4.243 4.243 4.236 0.007 RESID 25 (Y): CA 62.190 62.190 61.203 0.987 RESID 25 (Y): CB 38.499 38.499 38.623 -0.124 RESID 25 (Y): H 7.676 7.676 8.093 -0.417 RESID 26 (L): N 120.960 120.960 120.354 0.606 RESID 26 (L): HA 3.601 3.601 3.914 -0.313 RESID 26 (L): CA 59.440 59.440 57.639 1.800 RESID 26 (L): CB 42.151 42.151 40.930 1.221 RESID 26 (L): H 7.965 7.965 7.820 0.145 RESID 27 (Y): N 116.521 116.521 118.453 -1.932 RESID 27 (Y): HA 3.776 3.776 4.123 -0.347 RESID 27 (Y): CA 64.410 64.410 59.944 4.466 RESID 27 (Y): CB 38.403 38.403 37.148 1.255 RESID 27 (Y): H 8.097 8.097 7.976 0.121 RESID 28 (D): N 123.384 123.384 119.884 3.500 RESID 28 (D): HA 4.476 4.476 4.398 0.078 RESID 28 (D): CA 58.540 58.540 58.104 0.436 RESID 28 (D): CB 41.394 41.394 40.732 0.662 RESID 28 (D): H 8.355 8.355 7.907 0.448 RESID 29 (V): N 121.272 121.272 120.360 0.912 RESID 29 (V): HA 3.713 3.713 3.684 0.029 RESID 29 (V): CA 66.650 66.650 66.346 0.304 RESID 29 (V): CB 31.918 31.918 31.646 0.272 RESID 29 (V): H 8.252 8.252 8.087 0.165 RESID 30 (L): N 122.443 122.443 120.479 1.964 RESID 30 (L): HA 4.043 4.043 4.099 -0.056 RESID 30 (L): CA 58.880 58.880 58.399 0.481 RESID 30 (L): CB 42.281 42.281 41.609 0.672 RESID 30 (L): H 7.987 7.987 8.195 -0.208 RESID 31 (R): N 122.386 122.386 118.442 3.944 RESID 31 (R): HA 4.016 4.016 3.978 0.038 RESID 31 (R): CA 60.380 60.380 59.862 0.518 RESID 31 (R): CB 30.400 30.400 30.292 0.108 RESID 31 (R): H 8.637 8.637 8.286 0.351 RESID 32 (M): N 120.006 120.006 119.874 0.132 RESID 32 (M): HA 4.359 4.359 4.152 0.207 RESID 32 (M): CA 58.490 58.490 59.120 -0.630 RESID 32 (M): CB 31.677 31.677 32.383 -0.706 RESID 32 (M): H 8.327 8.327 7.972 0.355 RESID 33 (Y): N 123.220 123.220 120.659 2.561 RESID 33 (Y): HA 4.724 4.724 4.273 0.451 RESID 33 (Y): CA 61.000 61.000 60.017 0.983 RESID 33 (Y): CB 39.687 39.687 37.737 1.950 RESID 33 (Y): H 8.054 8.054 8.133 -0.079 RESID 34 (H): N 120.860 120.860 118.026 2.834 RESID 34 (H): HA 3.776 3.776 4.106 -0.330 RESID 34 (H): CA 60.710 60.710 59.244 1.466 RESID 34 (H): CB 31.392 31.392 30.193 1.199 RESID 34 (H): H 8.548 8.548 7.915 0.633 RESID 35 (Q): N 113.582 113.582 118.895 -5.313 RESID 35 (Q): HA 4.000 4.000 4.283 -0.283 RESID 35 (Q): CA 58.680 58.680 58.342 0.338 RESID 35 (Q): CB 30.550 30.550 29.601 0.949 RESID 35 (Q): H 7.542 7.542 8.318 -0.776 RESID 36 (T): N 111.117 111.117 108.640 2.477 RESID 36 (T): HA 4.214 4.214 4.247 -0.033 RESID 36 (T): CA 63.980 63.980 62.765 1.215 RESID 36 (T): CB 71.670 71.670 69.956 1.714 RESID 36 (T): H 8.569 8.569 8.432 0.137 RESID 37 (M): N 120.444 120.444 117.407 3.037 RESID 37 (M): HA 3.740 3.740 4.213 -0.473 RESID 37 (M): CA 56.430 56.430 56.132 0.298 RESID 37 (M): CB 31.399 31.399 30.216 1.183 RESID 37 (M): H 9.542 9.542 7.582 1.960 RESID 38 (D): N 117.020 117.020 121.445 -4.425 RESID 38 (D): HA 4.944 4.944 4.819 0.125 RESID 38 (D): CA 53.476 53.476 54.281 -0.805 RESID 38 (D): CB 42.040 42.040 42.146 -0.106 RESID 38 (D): H 7.456 7.456 7.699 -0.243 RESID 39 (V): N 128.507 128.507 124.294 4.213 RESID 39 (V): HA 3.831 3.831 3.603 0.228 RESID 39 (V): CA 64.840 64.840 63.629 1.211 RESID 39 (V): CB 32.700 32.700 31.212 1.488 RESID 39 (V): H 8.425 8.425 8.666 -0.241 RESID 40 (A): N 125.621 125.621 122.730 2.891 RESID 40 (A): HA 3.987 3.987 4.057 -0.070 RESID 40 (A): CA 55.860 55.860 54.893 0.967 RESID 40 (A): CB 18.470 18.470 18.290 0.180 RESID 40 (A): H 7.998 7.998 8.306 -0.308 RESID 41 (V): N 122.132 122.132 118.299 3.833 RESID 41 (V): HA 3.571 3.571 3.705 -0.135 RESID 41 (V): CA 66.680 66.680 65.975 0.705 RESID 41 (V): CB 32.702 32.702 31.829 0.873 RESID 41 (V): H 7.663 7.663 7.622 0.041 RESID 42 (L): N 120.190 120.190 119.077 1.113 RESID 42 (L): HA 4.260 4.260 4.228 0.032 RESID 42 (L): CA 58.990 58.990 58.153 0.838 RESID 42 (L): CB 40.705 40.705 40.973 -0.268 RESID 42 (L): H 7.361 7.361 7.258 0.103 RESID 43 (V): N 116.802 116.802 120.199 -3.397 RESID 43 (V): HA 3.417 3.417 3.544 -0.127 RESID 43 (V): CA 68.780 68.780 66.652 2.128 RESID 43 (V): CB 31.980 31.980 30.661 1.319 RESID 43 (V): H 8.062 8.062 7.764 0.298 RESID 44 (G): N 106.242 106.242 107.494 -1.252 RESID 44 (G): CA 48.316 48.316 47.448 0.868 RESID 44 (G): H 7.901 7.901 7.873 0.028 RESID 45 (D): N 123.359 123.359 123.188 0.171 RESID 45 (D): HA 4.665 4.665 4.564 0.101 RESID 45 (D): CA 57.760 57.760 56.991 0.769 RESID 45 (D): CB 40.868 40.868 40.358 0.510 RESID 45 (D): H 8.680 8.680 7.877 0.803 RESID 46 (L): N 123.201 123.201 121.041 2.160 RESID 46 (L): HA 4.066 4.066 3.947 0.119 RESID 46 (L): CA 58.120 58.120 58.187 -0.067 RESID 46 (L): CB 42.999 42.999 42.039 0.960 RESID 46 (L): H 9.018 9.018 8.434 0.584 RESID 47 (K): N 119.196 119.196 118.624 0.572 RESID 47 (K): HA 3.970 3.970 4.044 -0.074 RESID 47 (K): CA 60.290 60.290 59.690 0.600 RESID 47 (K): CB 33.141 33.141 32.120 1.021 RESID 47 (K): H 8.017 8.017 7.748 0.269 RESID 48 (L): N 116.358 116.358 120.369 -4.011 RESID 48 (L): HA 4.161 4.161 4.019 0.142 RESID 48 (L): CA 57.670 57.670 57.897 -0.227 RESID 48 (L): CB 42.160 42.160 42.300 -0.140 RESID 48 (L): H 7.143 7.143 7.578 -0.435 RESID 49 (V): N 112.662 112.662 114.556 -1.894 RESID 49 (V): HA 4.473 4.473 4.067 0.406 RESID 49 (V): CA 62.060 62.060 62.416 -0.356 RESID 49 (V): CB 35.166 35.166 31.748 3.418 RESID 49 (V): H 7.266 7.266 7.575 -0.309 RESID 50 (I): N 124.631 124.631 117.173 7.458 RESID 50 (I): HA 3.845 3.845 4.436 -0.591 RESID 50 (I): CA 61.590 61.590 60.749 0.841 RESID 50 (I): CB 35.161 35.161 38.955 -3.793 RESID 50 (I): H 8.475 8.475 7.617 0.858 RESID 51 (N): N 119.027 119.027 119.402 -0.375 RESID 51 (N): HA 4.707 4.707 4.543 0.164 RESID 51 (N): CA 53.448 53.448 53.612 -0.164 RESID 51 (N): CB 38.961 38.961 38.075 0.886 RESID 51 (N): H 7.347 7.347 8.299 -0.952 RESID 52 (E): N 115.889 115.889 116.846 -0.957 RESID 52 (E): HA 4.888 4.888 4.801 0.087 RESID 52 (E): CA 54.785 54.785 52.544 2.241 RESID 52 (E): CB 31.020 31.020 31.288 -0.268 RESID 52 (E): H 7.438 7.438 7.463 -0.025 RESID 53 (P): HA 4.210 4.210 4.201 0.009 RESID 53 (P): CA 66.960 66.960 65.207 1.753 RESID 53 (P): CB 32.948 32.948 31.870 1.078 RESID 54 (S): N 113.711 113.711 112.387 1.324 RESID 54 (S): HA 4.173 4.173 4.328 -0.155 RESID 54 (S): CA 61.650 61.650 60.675 0.975 RESID 54 (S): CB 62.930 62.930 63.074 -0.144 RESID 54 (S): H 8.946 8.946 8.187 0.759 RESID 55 (R): N 116.455 116.455 118.947 -2.492 RESID 55 (R): HA 4.404 4.404 4.404 0.000 RESID 55 (R): CA 57.310 57.310 56.419 0.891 RESID 55 (R): CB 33.612 33.612 30.416 3.196 RESID 55 (R): H 7.759 7.759 7.513 0.246 RESID 56 (L): N 121.468 121.468 123.422 -1.954 RESID 56 (L): HA 4.135 4.135 4.306 -0.171 RESID 56 (L): CA 59.900 59.900 59.850 0.050 RESID 56 (L): CB 40.997 40.997 39.578 1.419 RESID 56 (L): H 7.472 7.472 8.000 -0.527 RESID 57 (P): HA 4.696 4.696 4.388 0.308 RESID 57 (P): CA 66.180 66.180 66.347 -0.167 RESID 57 (P): CB 32.390 32.390 31.247 1.143 RESID 58 (L): N 119.923 119.923 117.528 2.395 RESID 58 (L): HA 4.050 4.050 4.156 -0.106 RESID 58 (L): CA 58.320 58.320 57.439 0.881 RESID 58 (L): CB 42.028 42.028 41.531 0.497 RESID 58 (L): H 8.734 8.734 7.422 1.312 RESID 59 (F): N 116.632 116.632 120.502 -3.870 RESID 59 (F): HA 4.479 4.479 4.245 0.234 RESID 59 (F): CA 63.080 63.080 61.636 1.444 RESID 59 (F): CB 38.852 38.852 39.178 -0.326 RESID 59 (F): H 8.312 8.312 8.779 -0.467 RESID 60 (D): N 120.603 120.603 117.958 2.645 RESID 60 (D): HA 4.671 4.671 4.332 0.339 RESID 60 (D): CA 57.870 57.870 56.282 1.588 RESID 60 (D): CB 41.541 41.541 40.277 1.264 RESID 60 (D): H 7.462 7.462 8.005 -0.543 RESID 61 (A): N 122.470 122.470 122.826 -0.356 RESID 61 (A): HA 4.261 4.261 3.868 0.393 RESID 61 (A): CA 54.546 54.546 54.454 0.092 RESID 61 (A): CB 18.880 18.880 19.021 -0.141 RESID 61 (A): H 7.664 7.664 7.523 0.141 RESID 62 (I): N 115.525 115.525 118.054 -2.529 RESID 62 (I): HA 3.682 3.682 3.045 0.637 RESID 62 (I): CA 63.420 63.420 63.276 0.144 RESID 62 (I): CB 40.155 40.155 38.008 2.147 RESID 62 (I): H 7.653 7.653 7.694 -0.041 RESID 63 (R): N 121.016 121.016 120.556 0.460 RESID 63 (R): HA 3.474 3.474 3.489 -0.015 RESID 63 (R): CA 62.370 62.370 61.274 1.096 RESID 63 (R): H 6.917 6.917 7.254 -0.337 RESID 64 (P): HA 4.311 4.311 4.113 0.198 RESID 64 (P): CA 65.740 65.740 65.467 0.273 RESID 64 (P): CB 32.187 32.187 31.059 1.128 RESID 65 (L): N 114.713 114.713 115.799 -1.086 RESID 65 (L): HA 3.920 3.920 4.069 -0.149 RESID 65 (L): CA 55.660 55.660 55.967 -0.307 RESID 65 (L): CB 42.108 42.108 41.785 0.323 RESID 65 (L): H 8.074 8.074 7.552 0.522 RESID 66 (I): N 120.129 120.129 118.863 1.266 RESID 66 (I): HA 4.305 4.305 4.126 0.179 RESID 66 (I): CA 56.760 56.760 61.769 -5.008 RESID 66 (I): CB 36.644 36.644 37.575 -0.931 RESID 66 (I): H 7.398 7.398 7.437 -0.039 RESID 67 (P): HA 4.305 4.305 4.345 -0.040 RESID 67 (P): CA 63.640 63.640 62.546 1.094 RESID 67 (P): CB 33.289 33.289 32.354 0.935 RESID 68 (L): N 124.673 124.673 122.312 2.361 RESID 68 (L): HA 3.850 3.850 3.922 -0.072 RESID 68 (L): CA 59.620 59.620 59.666 -0.046 RESID 68 (L): CB 42.467 42.467 41.795 0.672 RESID 68 (L): H 8.471 8.471 8.373 0.098 RESID 69 (K): N 115.247 115.247 118.822 -3.575 RESID 69 (K): HA 4.169 4.169 4.065 0.104 RESID 69 (K): CA 59.020 59.020 59.044 -0.023 RESID 69 (K): CB 32.506 32.506 31.963 0.543 RESID 69 (K): H 8.536 8.536 8.318 0.218 RESID 70 (H): N 118.849 118.849 116.765 2.084 RESID 70 (H): HA 5.225 5.225 4.371 0.854 RESID 70 (H): CA 54.889 54.889 58.549 -3.660 RESID 70 (H): CB 35.038 35.038 29.728 5.310 RESID 70 (H): H 8.060 8.060 8.302 -0.242 RESID 71 (Q): N 122.130 122.130 120.039 2.091 RESID 71 (Q): HA 3.699 3.699 4.119 -0.420 RESID 71 (Q): CA 61.690 61.690 58.981 2.709 RESID 71 (Q): CB 29.250 29.250 27.831 1.419 RESID 71 (Q): H 7.732 7.732 8.614 -0.882 RESID 72 (V): N 119.182 119.182 121.183 -2.001 RESID 72 (V): HA 3.808 3.808 3.737 0.071 RESID 72 (V): CA 67.220 67.220 65.591 1.629 RESID 72 (V): CB 31.814 31.814 30.850 0.964 RESID 72 (V): H 8.203 8.203 7.626 0.577 RESID 73 (E): N 121.878 121.878 120.379 1.499 RESID 73 (E): HA 3.978 3.978 4.047 -0.069 RESID 73 (E): CA 60.100 60.100 59.200 0.900 RESID 73 (E): CB 30.660 30.660 29.517 1.143 RESID 73 (E): H 8.136 8.136 7.907 0.229 RESID 74 (Y): N 119.780 119.780 120.343 -0.563 RESID 74 (Y): HA 3.677 3.677 4.072 -0.395 RESID 74 (Y): CA 63.310 63.310 61.580 1.730 RESID 74 (Y): CB 40.020 40.020 38.352 1.668 RESID 74 (Y): H 8.491 8.491 8.341 0.150 RESID 75 (D): N 120.231 120.231 118.390 1.841 RESID 75 (D): HA 4.143 4.143 4.554 -0.411 RESID 75 (D): CA 57.560 57.560 57.239 0.321 RESID 75 (D): CB 40.578 40.578 40.705 -0.127 RESID 75 (D): H 8.566 8.566 8.162 0.404 RESID 76 (Q): N 118.324 118.324 117.418 0.906 RESID 76 (Q): HA 4.056 4.056 4.148 -0.092 RESID 76 (Q): CA 58.430 58.430 57.880 0.550 RESID 76 (Q): CB 29.430 29.430 28.792 0.638 RESID 76 (Q): H 7.844 7.844 7.928 -0.085 RESID 77 (L): N 117.932 117.932 119.031 -1.099 RESID 77 (L): HA 4.197 4.197 4.678 -0.481 RESID 77 (L): CA 55.910 55.910 56.153 -0.243 RESID 77 (L): CB 45.404 45.404 42.194 3.210 RESID 77 (L): H 7.665 7.665 7.782 -0.117 RESID 78 (T): N 110.323 110.323 113.339 -3.016 RESID 78 (T): HA 3.709 3.709 4.177 -0.468 RESID 78 (T): CA 59.750 59.750 66.884 -7.134 RESID 78 (T): CB 69.110 69.110 67.774 1.336 RESID 78 (T): H 7.130 7.130 7.775 -0.645 RESID 79 (P): HA 4.246 4.246 4.394 -0.148 RESID 79 (P): CA 63.680 63.680 63.901 -0.221 RESID 79 (P): CB 32.391 32.391 31.853 0.538 N HA C CA CB H RESID 3 (R): -0.189 0.340 ----- -0.631 1.274 -0.348 RESID 4 (K): 1.610 -0.023 ----- 0.237 0.702 0.197 RESID 5 (V): 2.447 -0.022 ----- 1.079 0.535 -0.012 RESID 6 (A): 0.026 -0.278 ----- 0.722 0.956 0.654 RESID 7 (R): 0.747 0.046 ----- 1.261 0.919 0.103 RESID 8 (E): -0.366 -0.053 ----- 0.043 0.073 -0.163 RESID 9 (F): 1.624 -0.187 ----- 2.945 1.250 -0.247 RESID 10 (R): -0.533 0.327 ----- 1.132 1.249 -0.020 RESID 11 (H): -1.864 0.230 ----- 0.157 0.082 -0.155 RESID 12 (K): 1.516 -0.046 ----- 0.303 0.267 0.024 RESID 13 (V): -0.130 -0.566 ----- 1.022 0.644 -0.091 RESID 14 (D): -1.959 -0.109 ----- 0.416 0.525 0.419 RESID 15 (F): -0.453 0.031 ----- -0.182 1.207 -0.127 RESID 16 (L): 0.071 0.106 ----- 1.366 2.435 -0.020 RESID 17 (I): 3.959 -0.162 ----- 0.128 -0.485 0.937 RESID 18 (E): 2.662 -0.008 ----- 0.086 1.576 -0.438 RESID 19 (N): 1.206 0.209 ----- -1.134 2.708 -0.265 RESID 20 (D): 9.638 0.060 ----- 1.678 1.942 1.091 RESID 21 (A): 0.376 0.304 ----- 0.631 0.210 0.371 RESID 22 (E): 1.107 0.123 ----- 0.564 2.694 -1.144 RESID 23 (K): 3.035 0.009 ----- 2.687 1.037 0.185 RESID 24 (D): -1.544 0.026 ----- 0.937 -0.068 0.494 RESID 25 (Y): -0.996 0.007 ----- 0.987 -0.124 -0.417 RESID 26 (L): 0.606 -0.313 ----- 1.800 1.221 0.145 RESID 27 (Y): -1.932 -0.347 ----- 4.466 1.255 0.121 RESID 28 (D): 3.500 0.078 ----- 0.436 0.662 0.448 RESID 29 (V): 0.912 0.029 ----- 0.304 0.272 0.165 RESID 30 (L): 1.964 -0.056 ----- 0.481 0.672 -0.208 RESID 31 (R): 3.944 0.038 ----- 0.518 0.108 0.351 RESID 32 (M): 0.132 0.207 ----- -0.630 -0.706 0.355 RESID 33 (Y): 2.561 0.451 ----- 0.983 1.950 -0.079 RESID 34 (H): 2.834 -0.330 ----- 1.466 1.199 0.633 RESID 35 (Q): -5.313 -0.283 ----- 0.338 0.949 -0.776 RESID 36 (T): 2.477 -0.033 ----- 1.215 1.714 0.137 RESID 37 (M): 3.037 -0.473 ----- 0.298 1.183 1.960 RESID 38 (D): -4.425 0.125 ----- -0.805 -0.106 -0.243 RESID 39 (V): 4.213 0.228 ----- 1.211 1.488 -0.241 RESID 40 (A): 2.891 -0.070 ----- 0.967 0.180 -0.308 RESID 41 (V): 3.833 -0.135 ----- 0.705 0.873 0.041 RESID 42 (L): 1.113 0.032 ----- 0.838 -0.268 0.103 RESID 43 (V): -3.397 -0.127 ----- 2.128 1.319 0.298 RESID 44 (G): -1.252 ----- ----- 0.868 ----- 0.028 RESID 45 (D): 0.171 0.101 ----- 0.769 0.510 0.803 RESID 46 (L): 2.160 0.119 ----- -0.067 0.960 0.584 RESID 47 (K): 0.572 -0.074 ----- 0.600 1.021 0.269 RESID 48 (L): -4.011 0.142 ----- -0.227 -0.140 -0.435 RESID 49 (V): -1.894 0.406 ----- -0.356 3.418 -0.309 RESID 50 (I): 7.458 -0.591 ----- 0.841 -3.793 0.858 RESID 51 (N): -0.375 0.164 ----- -0.164 0.886 -0.952 RESID 52 (E): -0.957 0.087 ----- 2.241 -0.268 -0.025 RESID 53 (P): ----- 0.009 ----- 1.753 1.078 ----- RESID 54 (S): 1.324 -0.155 ----- 0.975 -0.144 0.759 RESID 55 (R): -2.492 0.000 ----- 0.891 3.196 0.246 RESID 56 (L): -1.954 -0.171 ----- 0.050 1.419 -0.527 RESID 57 (P): ----- 0.308 ----- -0.167 1.143 ----- RESID 58 (L): 2.395 -0.106 ----- 0.881 0.497 1.312 RESID 59 (F): -3.870 0.234 ----- 1.444 -0.326 -0.467 RESID 60 (D): 2.645 0.339 ----- 1.588 1.264 -0.543 RESID 61 (A): -0.356 0.393 ----- 0.092 -0.141 0.141 RESID 62 (I): -2.529 0.637 ----- 0.144 2.147 -0.041 RESID 63 (R): 0.460 -0.015 ----- 1.096 ----- -0.337 RESID 64 (P): ----- 0.198 ----- 0.273 1.128 ----- RESID 65 (L): -1.086 -0.149 ----- -0.307 0.323 0.522 RESID 66 (I): 1.266 0.179 ----- -5.008 -0.931 -0.039 RESID 67 (P): ----- -0.040 ----- 1.094 0.935 ----- RESID 68 (L): 2.361 -0.072 ----- -0.046 0.672 0.098 RESID 69 (K): -3.575 0.104 ----- -0.023 0.543 0.218 RESID 70 (H): 2.084 0.854 ----- -3.660 5.310 -0.242 RESID 71 (Q): 2.091 -0.420 ----- 2.709 1.419 -0.882 RESID 72 (V): -2.001 0.071 ----- 1.629 0.964 0.577 RESID 73 (E): 1.499 -0.069 ----- 0.900 1.143 0.229 RESID 74 (Y): -0.563 -0.395 ----- 1.730 1.668 0.150 RESID 75 (D): 1.841 -0.411 ----- 0.321 -0.127 0.404 RESID 76 (Q): 0.906 -0.092 ----- 0.550 0.638 -0.085 RESID 77 (L): -1.099 -0.481 ----- -0.243 3.210 -0.117 RESID 78 (T): -3.016 -0.468 ----- -7.134 1.336 -0.645 RESID 79 (P): ----- -0.148 ----- -0.221 0.538 ----- DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 72 Average Difference: -0.544 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 79 Average Difference: -0.001 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 78 Average Difference: -0.513 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 76 Average Difference: -0.865 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 72 Average Difference: -0.076 +/- 0.516 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.935 -0.405 RESID 2 (D): CA 55.590 55.590 54.349 1.241 RESID 2 (D): CB 41.693 41.693 41.921 -0.228 RESID 3 (R): N 121.498 121.498 119.661 1.837 RESID 3 (R): HA 4.241 4.241 3.931 0.310 RESID 3 (R): CA 57.670 57.670 58.411 -0.741 RESID 3 (R): CB 30.510 30.510 29.267 1.243 RESID 3 (R): H 8.382 8.382 8.832 -0.450 RESID 4 (K): N 122.257 122.257 119.992 2.265 RESID 4 (K): HA 4.058 4.058 4.077 -0.019 RESID 4 (K): CA 59.710 59.710 59.152 0.558 RESID 4 (K): CB 33.276 33.276 32.491 0.785 RESID 4 (K): H 8.226 8.226 7.786 0.440 RESID 5 (V): N 120.494 120.494 118.552 1.942 RESID 5 (V): HA 3.721 3.721 3.724 -0.003 RESID 5 (V): CA 66.650 66.650 65.879 0.771 RESID 5 (V): CB 32.074 32.074 31.492 0.582 RESID 5 (V): H 8.109 8.109 8.176 -0.067 RESID 6 (A): N 123.149 123.149 122.904 0.245 RESID 6 (A): HA 4.035 4.035 4.290 -0.255 RESID 6 (A): CA 55.890 55.890 55.179 0.711 RESID 6 (A): CB 19.260 19.260 18.315 0.945 RESID 6 (A): H 8.374 8.374 7.706 0.668 RESID 7 (R): N 119.587 119.587 118.597 0.990 RESID 7 (R): HA 4.001 4.001 3.908 0.093 RESID 7 (R): CA 59.770 59.770 59.103 0.667 RESID 7 (R): CB 30.770 30.770 30.099 0.670 RESID 7 (R): H 7.992 7.992 7.779 0.213 RESID 8 (E): N 119.745 119.745 120.405 -0.660 RESID 8 (E): HA 4.058 4.058 4.167 -0.109 RESID 8 (E): CA 59.770 59.770 59.645 0.126 RESID 8 (E): CB 29.950 29.950 29.437 0.513 RESID 8 (E): H 8.165 8.165 8.327 -0.162 RESID 9 (F): N 121.436 121.436 119.998 1.438 RESID 9 (F): HA 4.127 4.127 4.436 -0.309 RESID 9 (F): CA 63.020 63.020 59.995 3.025 RESID 9 (F): CB 39.623 39.623 38.767 0.855 RESID 9 (F): H 8.180 8.180 8.155 0.025 RESID 10 (R): N 119.028 119.028 120.019 -0.991 RESID 10 (R): HA 3.861 3.861 3.424 0.437 RESID 10 (R): CA 59.580 59.580 59.243 0.337 RESID 10 (R): CB 30.320 30.320 29.337 0.983 RESID 10 (R): H 7.910 7.910 7.956 -0.046 RESID 11 (H): N 116.563 116.563 118.504 -1.941 RESID 11 (H): HA 4.456 4.456 4.253 0.203 RESID 11 (H): CA 59.180 59.180 58.981 0.199 RESID 11 (H): CB 30.030 30.030 29.963 0.067 RESID 11 (H): H 8.001 8.001 8.245 -0.244 RESID 12 (K): N 120.773 120.773 119.128 1.645 RESID 12 (K): HA 4.008 4.008 3.932 0.076 RESID 12 (K): CA 59.980 59.980 59.572 0.408 RESID 12 (K): CB 32.693 32.693 32.351 0.342 RESID 12 (K): H 7.796 7.796 7.745 0.051 RESID 13 (V): N 120.125 120.125 120.276 -0.151 RESID 13 (V): HA 3.111 3.111 3.613 -0.502 RESID 13 (V): CA 68.180 68.180 67.122 1.058 RESID 13 (V): CB 32.140 32.140 31.407 0.733 RESID 13 (V): H 7.821 7.821 7.924 -0.103 RESID 14 (D): N 117.462 117.462 119.193 -1.731 RESID 14 (D): HA 4.262 4.262 4.362 -0.100 RESID 14 (D): CA 57.400 57.400 57.493 -0.093 RESID 14 (D): CB 41.314 41.314 40.916 0.398 RESID 14 (D): H 8.276 8.276 7.819 0.457 RESID 15 (F): N 117.914 117.914 119.235 -1.321 RESID 15 (F): HA 4.362 4.362 4.306 0.056 RESID 15 (F): CA 60.190 60.190 60.596 -0.406 RESID 15 (F): CB 40.698 40.698 39.511 1.187 RESID 15 (F): H 7.664 7.664 7.723 -0.059 RESID 16 (L): N 116.737 116.737 117.026 -0.289 RESID 16 (L): HA 4.234 4.234 4.397 -0.163 RESID 16 (L): CA 56.420 56.420 54.964 1.456 RESID 16 (L): CB 45.078 45.078 42.635 2.443 RESID 16 (L): H 7.658 7.658 7.901 -0.243 RESID 17 (I): N 120.533 120.533 117.224 3.309 RESID 17 (I): HA 4.108 4.108 4.327 -0.219 RESID 17 (I): CA 60.540 60.540 59.082 1.458 RESID 17 (I): CB 38.357 38.357 37.179 1.178 RESID 17 (I): H 8.336 8.336 7.483 0.853 RESID 18 (E): N 124.531 124.531 123.931 0.600 RESID 18 (E): HA 4.210 4.210 4.019 0.191 RESID 18 (E): CA 58.600 58.600 58.677 -0.077 RESID 18 (E): CB 31.010 31.010 29.525 1.485 RESID 18 (E): H 8.276 8.276 8.633 -0.357 RESID 19 (N): N 117.630 117.630 118.924 -1.294 RESID 19 (N): HA 4.805 4.805 4.516 0.289 RESID 19 (N): CA 53.738 53.738 53.767 -0.029 RESID 19 (N): CB 41.178 41.178 39.576 1.602 RESID 19 (N): H 7.700 7.700 8.017 -0.317 RESID 20 (D): N 127.428 127.428 118.805 8.623 RESID 20 (D): HA 4.249 4.249 4.579 -0.330 RESID 20 (D): CA 58.850 58.850 55.912 2.938 RESID 20 (D): CB 41.314 41.314 41.093 0.221 RESID 20 (D): H 8.998 8.998 8.434 0.564 RESID 21 (A): N 122.271 122.271 123.324 -1.053 RESID 21 (A): HA 4.260 4.260 4.209 0.051 RESID 21 (A): CA 56.000 56.000 55.081 0.919 RESID 21 (A): CB 18.650 18.650 18.142 0.508 RESID 21 (A): H 8.346 8.346 8.214 0.132 RESID 22 (E): N 118.716 118.716 117.995 0.721 RESID 22 (E): HA 4.114 4.114 4.001 0.113 RESID 22 (E): CA 60.360 60.360 60.086 0.274 RESID 22 (E): CB 31.772 31.772 29.043 2.729 RESID 22 (E): H 7.724 7.724 8.833 -1.109 RESID 23 (K): N 121.088 121.088 117.624 3.464 RESID 23 (K): HA 3.811 3.811 3.745 0.066 RESID 23 (K): CA 61.670 61.670 59.227 2.443 RESID 23 (K): CB 33.070 33.070 31.815 1.255 RESID 23 (K): H 7.618 7.618 8.047 -0.429 RESID 24 (D): N 119.010 119.010 120.436 -1.426 RESID 24 (D): HA 4.489 4.489 4.502 -0.013 RESID 24 (D): CA 58.510 58.510 57.939 0.571 RESID 24 (D): CB 40.837 40.837 40.759 0.078 RESID 24 (D): H 8.424 8.424 7.507 0.917 RESID 25 (Y): N 120.417 120.417 120.647 -0.230 RESID 25 (Y): HA 4.243 4.243 4.190 0.053 RESID 25 (Y): CA 62.190 62.190 60.459 1.731 RESID 25 (Y): CB 38.499 38.499 38.398 0.101 RESID 25 (Y): H 7.676 7.676 8.354 -0.678 RESID 26 (L): N 120.960 120.960 121.046 -0.086 RESID 26 (L): HA 3.601 3.601 3.922 -0.321 RESID 26 (L): CA 59.440 59.440 58.036 1.403 RESID 26 (L): CB 42.151 42.151 41.471 0.680 RESID 26 (L): H 7.965 7.965 7.878 0.087 RESID 27 (Y): N 116.521 116.521 117.896 -1.375 RESID 27 (Y): HA 3.776 3.776 4.151 -0.375 RESID 27 (Y): CA 64.410 64.410 59.815 4.595 RESID 27 (Y): CB 38.403 38.403 37.045 1.358 RESID 27 (Y): H 8.097 8.097 7.991 0.106 RESID 28 (D): N 123.384 123.384 119.824 3.560 RESID 28 (D): HA 4.476 4.476 4.454 0.022 RESID 28 (D): CA 58.540 58.540 58.044 0.496 RESID 28 (D): CB 41.394 41.394 40.384 1.010 RESID 28 (D): H 8.355 8.355 8.012 0.343 RESID 29 (V): N 121.272 121.272 120.768 0.504 RESID 29 (V): HA 3.713 3.713 3.718 -0.005 RESID 29 (V): CA 66.650 66.650 67.130 -0.480 RESID 29 (V): CB 31.918 31.918 31.914 0.004 RESID 29 (V): H 8.252 8.252 8.019 0.233 RESID 30 (L): N 122.443 122.443 119.868 2.575 RESID 30 (L): HA 4.043 4.043 4.124 -0.081 RESID 30 (L): CA 58.880 58.880 58.350 0.530 RESID 30 (L): CB 42.281 42.281 41.745 0.536 RESID 30 (L): H 7.987 7.987 8.067 -0.080 RESID 31 (R): N 122.386 122.386 118.940 3.446 RESID 31 (R): HA 4.016 4.016 4.073 -0.057 RESID 31 (R): CA 60.380 60.380 58.983 1.397 RESID 31 (R): CB 30.400 30.400 30.017 0.383 RESID 31 (R): H 8.637 8.637 8.397 0.240 RESID 32 (M): N 120.006 120.006 119.401 0.605 RESID 32 (M): HA 4.359 4.359 4.394 -0.035 RESID 32 (M): CA 58.490 58.490 58.938 -0.448 RESID 32 (M): CB 31.677 31.677 32.319 -0.642 RESID 32 (M): H 8.327 8.327 8.449 -0.122 RESID 33 (Y): N 123.220 123.220 121.500 1.720 RESID 33 (Y): HA 4.724 4.724 4.290 0.434 RESID 33 (Y): CA 61.000 61.000 60.202 0.798 RESID 33 (Y): CB 39.687 39.687 37.765 1.922 RESID 33 (Y): H 8.054 8.054 8.745 -0.691 RESID 34 (H): N 120.860 120.860 118.332 2.528 RESID 34 (H): HA 3.776 3.776 4.140 -0.364 RESID 34 (H): CA 60.710 60.710 59.328 1.383 RESID 34 (H): CB 31.392 31.392 30.384 1.008 RESID 34 (H): H 8.548 8.548 7.948 0.600 RESID 35 (Q): N 113.582 113.582 118.404 -4.822 RESID 35 (Q): HA 4.000 4.000 4.281 -0.281 RESID 35 (Q): CA 58.680 58.680 57.956 0.723 RESID 35 (Q): CB 30.550 30.550 29.259 1.291 RESID 35 (Q): H 7.542 7.542 8.256 -0.714 RESID 36 (T): N 111.117 111.117 111.098 0.019 RESID 36 (T): HA 4.214 4.214 4.242 -0.028 RESID 36 (T): CA 63.980 63.980 62.781 1.199 RESID 36 (T): CB 71.670 71.670 69.707 1.963 RESID 36 (T): H 8.569 8.569 8.351 0.218 RESID 37 (M): N 120.444 120.444 118.502 1.942 RESID 37 (M): HA 3.740 3.740 4.177 -0.437 RESID 37 (M): CA 56.430 56.430 56.328 0.102 RESID 37 (M): CB 31.399 31.399 30.414 0.985 RESID 37 (M): H 9.542 9.542 7.688 1.854 RESID 38 (D): N 117.020 117.020 120.819 -3.799 RESID 38 (D): HA 4.944 4.944 4.899 0.045 RESID 38 (D): CA 53.476 53.476 52.930 0.546 RESID 38 (D): CB 42.040 42.040 42.476 -0.436 RESID 38 (D): H 7.456 7.456 7.875 -0.419 RESID 39 (V): N 128.507 128.507 123.992 4.515 RESID 39 (V): HA 3.831 3.831 3.569 0.262 RESID 39 (V): CA 64.840 64.840 65.012 -0.172 RESID 39 (V): CB 32.700 32.700 31.663 1.037 RESID 39 (V): H 8.425 8.425 8.569 -0.144 RESID 40 (A): N 125.621 125.621 121.459 4.162 RESID 40 (A): HA 3.987 3.987 3.976 0.011 RESID 40 (A): CA 55.860 55.860 54.870 0.990 RESID 40 (A): CB 18.470 18.470 17.922 0.548 RESID 40 (A): H 7.998 7.998 8.251 -0.253 RESID 41 (V): N 122.132 122.132 118.096 4.036 RESID 41 (V): HA 3.571 3.571 3.790 -0.219 RESID 41 (V): CA 66.680 66.680 66.053 0.627 RESID 41 (V): CB 32.702 32.702 31.369 1.333 RESID 41 (V): H 7.663 7.663 7.807 -0.144 RESID 42 (L): N 120.190 120.190 118.945 1.245 RESID 42 (L): HA 4.260 4.260 4.169 0.091 RESID 42 (L): CA 58.990 58.990 58.374 0.616 RESID 42 (L): CB 40.705 40.705 41.037 -0.332 RESID 42 (L): H 7.361 7.361 7.405 -0.044 RESID 43 (V): N 116.802 116.802 119.331 -2.529 RESID 43 (V): HA 3.417 3.417 3.876 -0.459 RESID 43 (V): CA 68.780 68.780 65.495 3.285 RESID 43 (V): CB 31.980 31.980 30.516 1.464 RESID 43 (V): H 8.062 8.062 7.771 0.291 RESID 44 (G): N 106.242 106.242 108.530 -2.288 RESID 44 (G): CA 48.316 48.316 47.377 0.939 RESID 44 (G): H 7.901 7.901 8.044 -0.143 RESID 45 (D): N 123.359 123.359 123.203 0.156 RESID 45 (D): HA 4.665 4.665 4.301 0.364 RESID 45 (D): CA 57.760 57.760 57.206 0.554 RESID 45 (D): CB 40.868 40.868 40.370 0.498 RESID 45 (D): H 8.680 8.680 7.820 0.860 RESID 46 (L): N 123.201 123.201 120.113 3.088 RESID 46 (L): HA 4.066 4.066 3.553 0.513 RESID 46 (L): CA 58.120 58.120 57.651 0.469 RESID 46 (L): CB 42.999 42.999 41.489 1.510 RESID 46 (L): H 9.018 9.018 8.227 0.791 RESID 47 (K): N 119.196 119.196 118.657 0.539 RESID 47 (K): HA 3.970 3.970 3.903 0.067 RESID 47 (K): CA 60.290 60.290 59.540 0.750 RESID 47 (K): CB 33.141 33.141 32.109 1.032 RESID 47 (K): H 8.017 8.017 7.335 0.682 RESID 48 (L): N 116.358 116.358 119.014 -2.656 RESID 48 (L): HA 4.161 4.161 4.004 0.157 RESID 48 (L): CA 57.670 57.670 57.380 0.290 RESID 48 (L): CB 42.160 42.160 41.822 0.338 RESID 48 (L): H 7.143 7.143 7.281 -0.138 RESID 49 (V): N 112.662 112.662 114.421 -1.759 RESID 49 (V): HA 4.473 4.473 3.968 0.505 RESID 49 (V): CA 62.060 62.060 61.891 0.169 RESID 49 (V): CB 35.166 35.166 32.334 2.833 RESID 49 (V): H 7.266 7.266 7.168 0.098 RESID 50 (I): N 124.631 124.631 117.759 6.872 RESID 50 (I): HA 3.845 3.845 4.245 -0.400 RESID 50 (I): CA 61.590 61.590 60.333 1.257 RESID 50 (I): CB 35.161 35.161 38.318 -3.157 RESID 50 (I): H 8.475 8.475 7.476 0.999 RESID 51 (N): N 119.027 119.027 118.869 0.158 RESID 51 (N): HA 4.707 4.707 4.686 0.021 RESID 51 (N): CA 53.448 53.448 53.381 0.067 RESID 51 (N): CB 38.961 38.961 38.279 0.681 RESID 51 (N): H 7.347 7.347 8.063 -0.716 RESID 52 (E): N 115.889 115.889 118.437 -2.548 RESID 52 (E): HA 4.888 4.888 4.765 0.123 RESID 52 (E): CA 54.785 54.785 53.079 1.706 RESID 52 (E): CB 31.020 31.020 30.835 0.185 RESID 52 (E): H 7.438 7.438 7.529 -0.091 RESID 53 (P): HA 4.210 4.210 4.268 -0.058 RESID 53 (P): CA 66.960 66.960 65.614 1.346 RESID 53 (P): CB 32.948 32.948 32.007 0.942 RESID 54 (S): N 113.711 113.711 110.201 3.510 RESID 54 (S): HA 4.173 4.173 4.385 -0.212 RESID 54 (S): CA 61.650 61.650 60.484 1.166 RESID 54 (S): CB 62.930 62.930 63.458 -0.528 RESID 54 (S): H 8.946 8.946 8.148 0.798 RESID 55 (R): N 116.455 116.455 118.832 -2.377 RESID 55 (R): HA 4.404 4.404 4.331 0.073 RESID 55 (R): CA 57.310 57.310 57.093 0.218 RESID 55 (R): CB 33.612 33.612 30.350 3.262 RESID 55 (R): H 7.759 7.759 7.812 -0.053 RESID 56 (L): N 121.468 121.468 123.174 -1.706 RESID 56 (L): HA 4.135 4.135 4.308 -0.173 RESID 56 (L): CA 59.900 59.900 60.019 -0.119 RESID 56 (L): CB 40.997 40.997 39.503 1.494 RESID 56 (L): H 7.472 7.472 8.487 -1.015 RESID 57 (P): HA 4.696 4.696 4.187 0.509 RESID 57 (P): CA 66.180 66.180 66.189 -0.009 RESID 57 (P): CB 32.390 32.390 31.125 1.264 RESID 58 (L): N 119.923 119.923 117.426 2.497 RESID 58 (L): HA 4.050 4.050 4.141 -0.091 RESID 58 (L): CA 58.320 58.320 57.418 0.902 RESID 58 (L): CB 42.028 42.028 41.580 0.448 RESID 58 (L): H 8.734 8.734 7.652 1.082 RESID 59 (F): N 116.632 116.632 121.250 -4.618 RESID 59 (F): HA 4.479 4.479 4.359 0.120 RESID 59 (F): CA 63.080 63.080 59.698 3.382 RESID 59 (F): CB 38.852 38.852 38.867 -0.014 RESID 59 (F): H 8.312 8.312 8.693 -0.381 RESID 60 (D): N 120.603 120.603 118.864 1.739 RESID 60 (D): HA 4.671 4.671 4.397 0.274 RESID 60 (D): CA 57.870 57.870 57.448 0.422 RESID 60 (D): CB 41.541 41.541 40.833 0.708 RESID 60 (D): H 7.462 7.462 7.820 -0.358 RESID 61 (A): N 122.470 122.470 122.454 0.016 RESID 61 (A): HA 4.261 4.261 3.967 0.294 RESID 61 (A): CA 54.546 54.546 54.558 -0.012 RESID 61 (A): CB 18.880 18.880 18.740 0.140 RESID 61 (A): H 7.664 7.664 7.720 -0.056 RESID 62 (I): N 115.525 115.525 117.895 -2.370 RESID 62 (I): HA 3.682 3.682 3.128 0.554 RESID 62 (I): CA 63.420 63.420 63.140 0.280 RESID 62 (I): CB 40.155 40.155 38.036 2.119 RESID 62 (I): H 7.653 7.653 7.411 0.242 RESID 63 (R): N 121.016 121.016 120.474 0.542 RESID 63 (R): HA 3.474 3.474 3.421 0.053 RESID 63 (R): CA 62.370 62.370 61.456 0.914 RESID 63 (R): H 6.917 6.917 7.443 -0.526 RESID 64 (P): HA 4.311 4.311 4.156 0.155 RESID 64 (P): CA 65.740 65.740 65.113 0.627 RESID 64 (P): CB 32.187 32.187 31.071 1.116 RESID 65 (L): N 114.713 114.713 117.120 -2.407 RESID 65 (L): HA 3.920 3.920 4.093 -0.173 RESID 65 (L): CA 55.660 55.660 56.089 -0.429 RESID 65 (L): CB 42.108 42.108 41.868 0.240 RESID 65 (L): H 8.074 8.074 7.495 0.579 RESID 66 (I): N 120.129 120.129 118.627 1.502 RESID 66 (I): HA 4.305 4.305 4.130 0.175 RESID 66 (I): CA 56.760 56.760 61.877 -5.117 RESID 66 (I): CB 36.644 36.644 37.395 -0.751 RESID 66 (I): H 7.398 7.398 7.407 -0.009 RESID 67 (P): HA 4.305 4.305 4.363 -0.058 RESID 67 (P): CA 63.640 63.640 62.904 0.736 RESID 67 (P): CB 33.289 33.289 32.364 0.925 RESID 68 (L): N 124.673 124.673 122.393 2.280 RESID 68 (L): HA 3.850 3.850 3.905 -0.055 RESID 68 (L): CA 59.620 59.620 59.521 0.099 RESID 68 (L): CB 42.467 42.467 41.490 0.977 RESID 68 (L): H 8.471 8.471 8.356 0.115 RESID 69 (K): N 115.247 115.247 118.938 -3.691 RESID 69 (K): HA 4.169 4.169 4.019 0.150 RESID 69 (K): CA 59.020 59.020 58.987 0.033 RESID 69 (K): CB 32.506 32.506 31.767 0.739 RESID 69 (K): H 8.536 8.536 8.334 0.202 RESID 70 (H): N 118.849 118.849 118.606 0.243 RESID 70 (H): HA 5.225 5.225 4.372 0.853 RESID 70 (H): CA 54.889 54.889 58.333 -3.444 RESID 70 (H): CB 35.038 35.038 29.501 5.537 RESID 70 (H): H 8.060 8.060 8.203 -0.143 RESID 71 (Q): N 122.130 122.130 119.433 2.697 RESID 71 (Q): HA 3.699 3.699 4.010 -0.311 RESID 71 (Q): CA 61.690 61.690 59.424 2.266 RESID 71 (Q): CB 29.250 29.250 28.788 0.462 RESID 71 (Q): H 7.732 7.732 8.503 -0.771 RESID 72 (V): N 119.182 119.182 119.476 -0.294 RESID 72 (V): HA 3.808 3.808 3.675 0.133 RESID 72 (V): CA 67.220 67.220 66.686 0.534 RESID 72 (V): CB 31.814 31.814 31.180 0.634 RESID 72 (V): H 8.203 8.203 7.734 0.469 RESID 73 (E): N 121.878 121.878 120.005 1.873 RESID 73 (E): HA 3.978 3.978 4.277 -0.299 RESID 73 (E): CA 60.100 60.100 59.045 1.055 RESID 73 (E): CB 30.660 30.660 29.528 1.132 RESID 73 (E): H 8.136 8.136 7.873 0.263 RESID 74 (Y): N 119.780 119.780 121.002 -1.222 RESID 74 (Y): HA 3.677 3.677 4.060 -0.383 RESID 74 (Y): CA 63.310 63.310 62.213 1.097 RESID 74 (Y): CB 40.020 40.020 38.414 1.606 RESID 74 (Y): H 8.491 8.491 8.283 0.208 RESID 75 (D): N 120.231 120.231 117.778 2.453 RESID 75 (D): HA 4.143 4.143 4.372 -0.229 RESID 75 (D): CA 57.560 57.560 56.837 0.723 RESID 75 (D): CB 40.578 40.578 40.616 -0.038 RESID 75 (D): H 8.566 8.566 7.882 0.684 RESID 76 (Q): N 118.324 118.324 117.027 1.297 RESID 76 (Q): HA 4.056 4.056 4.039 0.017 RESID 76 (Q): CA 58.430 58.430 58.285 0.145 RESID 76 (Q): CB 29.430 29.430 29.051 0.379 RESID 76 (Q): H 7.844 7.844 7.677 0.167 RESID 77 (L): N 117.932 117.932 116.426 1.506 RESID 77 (L): HA 4.197 4.197 4.191 0.006 RESID 77 (L): CA 55.910 55.910 55.493 0.417 RESID 77 (L): CB 45.404 45.404 42.874 2.530 RESID 77 (L): H 7.665 7.665 7.403 0.262 RESID 78 (T): N 110.323 110.323 112.016 -1.693 RESID 78 (T): HA 3.709 3.709 4.276 -0.567 RESID 78 (T): CA 59.750 59.750 59.247 0.503 RESID 78 (T): CB 69.110 69.110 69.394 -0.284 RESID 78 (T): H 7.130 7.130 7.624 -0.494 RESID 79 (P): HA 4.246 4.246 4.486 -0.240 RESID 79 (P): CA 63.680 63.680 63.114 0.566 RESID 79 (P): CB 32.391 32.391 32.361 0.030 N HA C CA CB H RESID 3 (R): 1.837 0.310 ----- -0.741 1.243 -0.450 RESID 4 (K): 2.265 -0.019 ----- 0.558 0.785 0.440 RESID 5 (V): 1.942 -0.003 ----- 0.771 0.582 -0.067 RESID 6 (A): 0.245 -0.255 ----- 0.711 0.945 0.668 RESID 7 (R): 0.990 0.093 ----- 0.667 0.670 0.213 RESID 8 (E): -0.660 -0.109 ----- 0.126 0.513 -0.162 RESID 9 (F): 1.438 -0.309 ----- 3.025 0.855 0.025 RESID 10 (R): -0.991 0.437 ----- 0.337 0.983 -0.046 RESID 11 (H): -1.941 0.203 ----- 0.199 0.067 -0.244 RESID 12 (K): 1.645 0.076 ----- 0.408 0.342 0.051 RESID 13 (V): -0.151 -0.502 ----- 1.058 0.733 -0.103 RESID 14 (D): -1.731 -0.100 ----- -0.093 0.398 0.457 RESID 15 (F): -1.321 0.056 ----- -0.406 1.187 -0.059 RESID 16 (L): -0.289 -0.163 ----- 1.456 2.443 -0.243 RESID 17 (I): 3.309 -0.219 ----- 1.458 1.178 0.853 RESID 18 (E): 0.600 0.191 ----- -0.077 1.485 -0.357 RESID 19 (N): -1.294 0.289 ----- -0.029 1.602 -0.317 RESID 20 (D): 8.623 -0.330 ----- 2.938 0.221 0.564 RESID 21 (A): -1.053 0.051 ----- 0.919 0.508 0.132 RESID 22 (E): 0.721 0.113 ----- 0.274 2.729 -1.109 RESID 23 (K): 3.464 0.066 ----- 2.443 1.255 -0.429 RESID 24 (D): -1.426 -0.013 ----- 0.571 0.078 0.917 RESID 25 (Y): -0.230 0.053 ----- 1.731 0.101 -0.678 RESID 26 (L): -0.086 -0.321 ----- 1.403 0.680 0.087 RESID 27 (Y): -1.375 -0.375 ----- 4.595 1.358 0.106 RESID 28 (D): 3.560 0.022 ----- 0.496 1.010 0.343 RESID 29 (V): 0.504 -0.005 ----- -0.480 0.004 0.233 RESID 30 (L): 2.575 -0.081 ----- 0.530 0.536 -0.080 RESID 31 (R): 3.446 -0.057 ----- 1.397 0.383 0.240 RESID 32 (M): 0.605 -0.035 ----- -0.448 -0.642 -0.122 RESID 33 (Y): 1.720 0.434 ----- 0.798 1.922 -0.691 RESID 34 (H): 2.528 -0.364 ----- 1.383 1.008 0.600 RESID 35 (Q): -4.822 -0.281 ----- 0.723 1.291 -0.714 RESID 36 (T): 0.019 -0.028 ----- 1.199 1.963 0.218 RESID 37 (M): 1.942 -0.437 ----- 0.102 0.985 1.854 RESID 38 (D): -3.799 0.045 ----- 0.546 -0.436 -0.419 RESID 39 (V): 4.515 0.262 ----- -0.172 1.037 -0.144 RESID 40 (A): 4.162 0.011 ----- 0.990 0.548 -0.253 RESID 41 (V): 4.036 -0.219 ----- 0.627 1.333 -0.144 RESID 42 (L): 1.245 0.091 ----- 0.616 -0.332 -0.044 RESID 43 (V): -2.529 -0.459 ----- 3.285 1.464 0.291 RESID 44 (G): -2.288 ----- ----- 0.939 ----- -0.143 RESID 45 (D): 0.156 0.364 ----- 0.554 0.498 0.860 RESID 46 (L): 3.088 0.513 ----- 0.469 1.510 0.791 RESID 47 (K): 0.539 0.067 ----- 0.750 1.032 0.682 RESID 48 (L): -2.656 0.157 ----- 0.290 0.338 -0.138 RESID 49 (V): -1.759 0.505 ----- 0.169 2.833 0.098 RESID 50 (I): 6.872 -0.400 ----- 1.257 -3.157 0.999 RESID 51 (N): 0.158 0.021 ----- 0.067 0.681 -0.716 RESID 52 (E): -2.548 0.123 ----- 1.706 0.185 -0.091 RESID 53 (P): ----- -0.058 ----- 1.346 0.942 ----- RESID 54 (S): 3.510 -0.212 ----- 1.166 -0.528 0.798 RESID 55 (R): -2.377 0.073 ----- 0.218 3.262 -0.053 RESID 56 (L): -1.706 -0.173 ----- -0.119 1.494 -1.015 RESID 57 (P): ----- 0.509 ----- -0.009 1.264 ----- RESID 58 (L): 2.497 -0.091 ----- 0.902 0.448 1.082 RESID 59 (F): -4.618 0.120 ----- 3.382 -0.014 -0.381 RESID 60 (D): 1.739 0.274 ----- 0.422 0.708 -0.358 RESID 61 (A): 0.016 0.294 ----- -0.012 0.140 -0.056 RESID 62 (I): -2.370 0.554 ----- 0.280 2.119 0.242 RESID 63 (R): 0.542 0.053 ----- 0.914 ----- -0.526 RESID 64 (P): ----- 0.155 ----- 0.627 1.116 ----- RESID 65 (L): -2.407 -0.173 ----- -0.429 0.240 0.579 RESID 66 (I): 1.502 0.175 ----- -5.117 -0.751 -0.009 RESID 67 (P): ----- -0.058 ----- 0.736 0.925 ----- RESID 68 (L): 2.280 -0.055 ----- 0.099 0.977 0.115 RESID 69 (K): -3.691 0.150 ----- 0.033 0.739 0.202 RESID 70 (H): 0.243 0.853 ----- -3.444 5.537 -0.143 RESID 71 (Q): 2.697 -0.311 ----- 2.266 0.462 -0.771 RESID 72 (V): -0.294 0.133 ----- 0.534 0.634 0.469 RESID 73 (E): 1.873 -0.299 ----- 1.055 1.132 0.263 RESID 74 (Y): -1.222 -0.383 ----- 1.097 1.606 0.208 RESID 75 (D): 2.453 -0.229 ----- 0.723 -0.038 0.684 RESID 76 (Q): 1.297 0.017 ----- 0.145 0.379 0.167 RESID 77 (L): 1.506 0.006 ----- 0.417 2.530 0.262 RESID 78 (T): -1.693 -0.567 ----- 0.503 -0.284 -0.494 RESID 79 (P): ----- -0.240 ----- 0.566 0.030 ----- DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 72 Average Difference: -0.522 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 79 Average Difference: -0.001 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 78 Average Difference: -0.662 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 76 Average Difference: -0.839 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 72 Average Difference: -0.070 +/- 0.522 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.727 -0.197 RESID 2 (D): CA 55.590 55.590 55.905 -0.315 RESID 2 (D): CB 41.693 41.693 41.457 0.236 RESID 3 (R): N 121.498 121.498 120.676 0.822 RESID 3 (R): HA 4.241 4.241 4.179 0.062 RESID 3 (R): CA 57.670 57.670 58.133 -0.464 RESID 3 (R): CB 30.510 30.510 30.037 0.473 RESID 3 (R): H 8.382 8.382 8.289 0.093 RESID 4 (K): N 122.257 122.257 119.698 2.559 RESID 4 (K): HA 4.058 4.058 4.082 -0.024 RESID 4 (K): CA 59.710 59.710 59.782 -0.072 RESID 4 (K): CB 33.276 33.276 31.870 1.406 RESID 4 (K): H 8.226 8.226 8.321 -0.095 RESID 5 (V): N 120.494 120.494 118.410 2.084 RESID 5 (V): HA 3.721 3.721 3.798 -0.077 RESID 5 (V): CA 66.650 66.650 65.468 1.182 RESID 5 (V): CB 32.074 32.074 31.137 0.937 RESID 5 (V): H 8.109 8.109 7.560 0.549 RESID 6 (A): N 123.149 123.149 123.311 -0.162 RESID 6 (A): HA 4.035 4.035 4.276 -0.241 RESID 6 (A): CA 55.890 55.890 55.377 0.513 RESID 6 (A): CB 19.260 19.260 18.370 0.890 RESID 6 (A): H 8.374 8.374 7.402 0.972 RESID 7 (R): N 119.587 119.587 118.484 1.103 RESID 7 (R): HA 4.001 4.001 3.944 0.057 RESID 7 (R): CA 59.770 59.770 59.467 0.303 RESID 7 (R): CB 30.770 30.770 30.242 0.528 RESID 7 (R): H 7.992 7.992 7.954 0.038 RESID 8 (E): N 119.745 119.745 120.058 -0.313 RESID 8 (E): HA 4.058 4.058 4.193 -0.135 RESID 8 (E): CA 59.770 59.770 59.597 0.173 RESID 8 (E): CB 29.950 29.950 29.775 0.175 RESID 8 (E): H 8.165 8.165 8.329 -0.164 RESID 9 (F): N 121.436 121.436 120.066 1.370 RESID 9 (F): HA 4.127 4.127 4.369 -0.242 RESID 9 (F): CA 63.020 63.020 60.136 2.884 RESID 9 (F): CB 39.623 39.623 38.507 1.116 RESID 9 (F): H 8.180 8.180 8.289 -0.108 RESID 10 (R): N 119.028 119.028 119.467 -0.439 RESID 10 (R): HA 3.861 3.861 3.602 0.259 RESID 10 (R): CA 59.580 59.580 58.466 1.114 RESID 10 (R): CB 30.320 30.320 28.569 1.751 RESID 10 (R): H 7.910 7.910 7.982 -0.072 RESID 11 (H): N 116.563 116.563 119.543 -2.980 RESID 11 (H): HA 4.456 4.456 4.274 0.182 RESID 11 (H): CA 59.180 59.180 58.926 0.254 RESID 11 (H): CB 30.030 30.030 30.031 -0.001 RESID 11 (H): H 8.001 8.001 8.090 -0.089 RESID 12 (K): N 120.773 120.773 119.160 1.613 RESID 12 (K): HA 4.008 4.008 3.937 0.071 RESID 12 (K): CA 59.980 59.980 59.578 0.402 RESID 12 (K): CB 32.693 32.693 32.372 0.321 RESID 12 (K): H 7.796 7.796 7.754 0.042 RESID 13 (V): N 120.125 120.125 120.173 -0.048 RESID 13 (V): HA 3.111 3.111 3.640 -0.529 RESID 13 (V): CA 68.180 68.180 67.118 1.062 RESID 13 (V): CB 32.140 32.140 31.289 0.851 RESID 13 (V): H 7.821 7.821 7.801 0.020 RESID 14 (D): N 117.462 117.462 119.470 -2.008 RESID 14 (D): HA 4.262 4.262 4.332 -0.070 RESID 14 (D): CA 57.400 57.400 57.441 -0.041 RESID 14 (D): CB 41.314 41.314 40.961 0.353 RESID 14 (D): H 8.276 8.276 7.831 0.445 RESID 15 (F): N 117.914 117.914 119.406 -1.492 RESID 15 (F): HA 4.362 4.362 4.301 0.061 RESID 15 (F): CA 60.190 60.190 60.586 -0.396 RESID 15 (F): CB 40.698 40.698 39.513 1.185 RESID 15 (F): H 7.664 7.664 7.725 -0.061 RESID 16 (L): N 116.737 116.737 116.328 0.409 RESID 16 (L): HA 4.234 4.234 4.128 0.106 RESID 16 (L): CA 56.420 56.420 54.711 1.709 RESID 16 (L): CB 45.078 45.078 42.148 2.930 RESID 16 (L): H 7.658 7.658 7.942 -0.284 RESID 17 (I): N 120.533 120.533 117.881 2.652 RESID 17 (I): HA 4.108 4.108 4.380 -0.272 RESID 17 (I): CA 60.540 60.540 58.840 1.700 RESID 17 (I): CB 38.357 38.357 37.142 1.215 RESID 17 (I): H 8.336 8.336 7.152 1.184 RESID 18 (E): N 124.531 124.531 123.394 1.137 RESID 18 (E): HA 4.210 4.210 4.062 0.148 RESID 18 (E): CA 58.600 58.600 58.628 -0.028 RESID 18 (E): CB 31.010 31.010 29.498 1.512 RESID 18 (E): H 8.276 8.276 8.678 -0.402 RESID 19 (N): N 117.630 117.630 120.603 -2.973 RESID 19 (N): HA 4.805 4.805 4.717 0.088 RESID 19 (N): CA 53.738 53.738 53.603 0.135 RESID 19 (N): CB 41.178 41.178 38.657 2.521 RESID 19 (N): H 7.700 7.700 7.934 -0.234 RESID 20 (D): N 127.428 127.428 125.004 2.424 RESID 20 (D): HA 4.249 4.249 4.334 -0.085 RESID 20 (D): CA 58.850 58.850 57.178 1.672 RESID 20 (D): CB 41.314 41.314 40.582 0.732 RESID 20 (D): H 8.998 8.998 8.867 0.131 RESID 21 (A): N 122.271 122.271 122.287 -0.016 RESID 21 (A): HA 4.260 4.260 4.088 0.172 RESID 21 (A): CA 56.000 56.000 55.160 0.840 RESID 21 (A): CB 18.650 18.650 18.318 0.332 RESID 21 (A): H 8.346 8.346 8.154 0.192 RESID 22 (E): N 118.716 118.716 119.296 -0.580 RESID 22 (E): HA 4.114 4.114 3.986 0.128 RESID 22 (E): CA 60.360 60.360 59.419 0.941 RESID 22 (E): CB 31.772 31.772 29.099 2.672 RESID 22 (E): H 7.724 7.724 8.616 -0.892 RESID 23 (K): N 121.088 121.088 118.060 3.028 RESID 23 (K): HA 3.811 3.811 3.807 0.004 RESID 23 (K): CA 61.670 61.670 59.252 2.418 RESID 23 (K): CB 33.070 33.070 32.053 1.017 RESID 23 (K): H 7.618 7.618 7.430 0.188 RESID 24 (D): N 119.010 119.010 120.953 -1.943 RESID 24 (D): HA 4.489 4.489 4.627 -0.138 RESID 24 (D): CA 58.510 58.510 57.637 0.873 RESID 24 (D): CB 40.837 40.837 40.852 -0.015 RESID 24 (D): H 8.424 8.424 7.936 0.488 RESID 25 (Y): N 120.417 120.417 120.066 0.351 RESID 25 (Y): HA 4.243 4.243 4.262 -0.019 RESID 25 (Y): CA 62.190 62.190 61.467 0.723 RESID 25 (Y): CB 38.499 38.499 38.562 -0.063 RESID 25 (Y): H 7.676 7.676 8.021 -0.345 RESID 26 (L): N 120.960 120.960 120.015 0.945 RESID 26 (L): HA 3.601 3.601 3.834 -0.233 RESID 26 (L): CA 59.440 59.440 58.726 0.714 RESID 26 (L): CB 42.151 42.151 41.533 0.618 RESID 26 (L): H 7.965 7.965 7.982 -0.017 RESID 27 (Y): N 116.521 116.521 118.179 -1.658 RESID 27 (Y): HA 3.776 3.776 4.093 -0.317 RESID 27 (Y): CA 64.410 64.410 60.042 4.368 RESID 27 (Y): CB 38.403 38.403 37.250 1.153 RESID 27 (Y): H 8.097 8.097 8.377 -0.280 RESID 28 (D): N 123.384 123.384 119.310 4.074 RESID 28 (D): HA 4.476 4.476 4.483 -0.007 RESID 28 (D): CA 58.540 58.540 57.097 1.443 RESID 28 (D): CB 41.394 41.394 40.613 0.781 RESID 28 (D): H 8.355 8.355 7.867 0.488 RESID 29 (V): N 121.272 121.272 119.958 1.314 RESID 29 (V): HA 3.713 3.713 3.775 -0.062 RESID 29 (V): CA 66.650 66.650 66.665 -0.015 RESID 29 (V): CB 31.918 31.918 31.733 0.185 RESID 29 (V): H 8.252 8.252 8.021 0.231 RESID 30 (L): N 122.443 122.443 120.327 2.116 RESID 30 (L): HA 4.043 4.043 4.039 0.004 RESID 30 (L): CA 58.880 58.880 58.357 0.523 RESID 30 (L): CB 42.281 42.281 41.656 0.625 RESID 30 (L): H 7.987 7.987 8.423 -0.436 RESID 31 (R): N 122.386 122.386 117.989 4.397 RESID 31 (R): HA 4.016 4.016 4.008 0.008 RESID 31 (R): CA 60.380 60.380 59.754 0.626 RESID 31 (R): CB 30.400 30.400 30.176 0.224 RESID 31 (R): H 8.637 8.637 8.225 0.412 RESID 32 (M): N 120.006 120.006 119.813 0.193 RESID 32 (M): HA 4.359 4.359 4.221 0.138 RESID 32 (M): CA 58.490 58.490 58.713 -0.223 RESID 32 (M): CB 31.677 31.677 32.241 -0.564 RESID 32 (M): H 8.327 8.327 7.932 0.395 RESID 33 (Y): N 123.220 123.220 120.093 3.127 RESID 33 (Y): HA 4.724 4.724 4.119 0.605 RESID 33 (Y): CA 61.000 61.000 60.958 0.042 RESID 33 (Y): CB 39.687 39.687 38.034 1.653 RESID 33 (Y): H 8.054 8.054 8.100 -0.046 RESID 34 (H): N 120.860 120.860 118.507 2.353 RESID 34 (H): HA 3.776 3.776 4.238 -0.462 RESID 34 (H): CA 60.710 60.710 59.419 1.291 RESID 34 (H): CB 31.392 31.392 30.268 1.124 RESID 34 (H): H 8.548 8.548 7.959 0.589 RESID 35 (Q): N 113.582 113.582 118.331 -4.749 RESID 35 (Q): HA 4.000 4.000 4.214 -0.214 RESID 35 (Q): CA 58.680 58.680 58.576 0.104 RESID 35 (Q): CB 30.550 30.550 29.687 0.863 RESID 35 (Q): H 7.542 7.542 8.371 -0.829 RESID 36 (T): N 111.117 111.117 110.517 0.600 RESID 36 (T): HA 4.214 4.214 4.304 -0.090 RESID 36 (T): CA 63.980 63.980 63.285 0.695 RESID 36 (T): CB 71.670 71.670 70.033 1.637 RESID 36 (T): H 8.569 8.569 8.349 0.220 RESID 37 (M): N 120.444 120.444 119.073 1.371 RESID 37 (M): HA 3.740 3.740 4.077 -0.337 RESID 37 (M): CA 56.430 56.430 55.894 0.536 RESID 37 (M): CB 31.399 31.399 30.132 1.267 RESID 37 (M): H 9.542 9.542 7.550 1.992 RESID 38 (D): N 117.020 117.020 120.826 -3.806 RESID 38 (D): HA 4.944 4.944 4.909 0.035 RESID 38 (D): CA 53.476 53.476 53.205 0.271 RESID 38 (D): CB 42.040 42.040 43.375 -1.335 RESID 38 (D): H 7.456 7.456 7.826 -0.370 RESID 39 (V): N 128.507 128.507 124.773 3.734 RESID 39 (V): HA 3.831 3.831 3.840 -0.009 RESID 39 (V): CA 64.840 64.840 64.551 0.289 RESID 39 (V): CB 32.700 32.700 31.361 1.339 RESID 39 (V): H 8.425 8.425 8.873 -0.448 RESID 40 (A): N 125.621 125.621 123.270 2.351 RESID 40 (A): HA 3.987 3.987 4.158 -0.171 RESID 40 (A): CA 55.860 55.860 55.162 0.698 RESID 40 (A): CB 18.470 18.470 18.139 0.331 RESID 40 (A): H 7.998 7.998 8.376 -0.378 RESID 41 (V): N 122.132 122.132 119.490 2.642 RESID 41 (V): HA 3.571 3.571 3.728 -0.157 RESID 41 (V): CA 66.680 66.680 65.957 0.723 RESID 41 (V): CB 32.702 32.702 31.562 1.140 RESID 41 (V): H 7.663 7.663 8.045 -0.382 RESID 42 (L): N 120.190 120.190 120.666 -0.476 RESID 42 (L): HA 4.260 4.260 3.964 0.296 RESID 42 (L): CA 58.990 58.990 58.167 0.823 RESID 42 (L): CB 40.705 40.705 41.844 -1.139 RESID 42 (L): H 7.361 7.361 7.458 -0.097 RESID 43 (V): N 116.802 116.802 118.025 -1.223 RESID 43 (V): HA 3.417 3.417 3.625 -0.208 RESID 43 (V): CA 68.780 68.780 66.484 2.296 RESID 43 (V): CB 31.980 31.980 31.338 0.642 RESID 43 (V): H 8.062 8.062 7.781 0.281 RESID 44 (G): N 106.242 106.242 107.873 -1.631 RESID 44 (G): CA 48.316 48.316 47.314 1.002 RESID 44 (G): H 7.901 7.901 8.138 -0.237 RESID 45 (D): N 123.359 123.359 123.346 0.013 RESID 45 (D): HA 4.665 4.665 4.516 0.149 RESID 45 (D): CA 57.760 57.760 57.063 0.697 RESID 45 (D): CB 40.868 40.868 40.853 0.015 RESID 45 (D): H 8.680 8.680 7.855 0.825 RESID 46 (L): N 123.201 123.201 120.773 2.428 RESID 46 (L): HA 4.066 4.066 3.834 0.232 RESID 46 (L): CA 58.120 58.120 58.288 -0.168 RESID 46 (L): CB 42.999 42.999 41.827 1.172 RESID 46 (L): H 9.018 9.018 8.657 0.361 RESID 47 (K): N 119.196 119.196 118.706 0.490 RESID 47 (K): HA 3.970 3.970 4.010 -0.040 RESID 47 (K): CA 60.290 60.290 59.573 0.717 RESID 47 (K): CB 33.141 33.141 32.266 0.875 RESID 47 (K): H 8.017 8.017 7.723 0.294 RESID 48 (L): N 116.358 116.358 118.406 -2.048 RESID 48 (L): HA 4.161 4.161 3.946 0.215 RESID 48 (L): CA 57.670 57.670 57.820 -0.150 RESID 48 (L): CB 42.160 42.160 41.973 0.187 RESID 48 (L): H 7.143 7.143 7.386 -0.243 RESID 49 (V): N 112.662 112.662 116.017 -3.355 RESID 49 (V): HA 4.473 4.473 4.029 0.444 RESID 49 (V): CA 62.060 62.060 62.802 -0.742 RESID 49 (V): CB 35.166 35.166 33.107 2.059 RESID 49 (V): H 7.266 7.266 7.453 -0.187 RESID 50 (I): N 124.631 124.631 118.857 5.774 RESID 50 (I): HA 3.845 3.845 4.258 -0.413 RESID 50 (I): CA 61.590 61.590 60.243 1.347 RESID 50 (I): CB 35.161 35.161 38.114 -2.954 RESID 50 (I): H 8.475 8.475 7.648 0.827 RESID 51 (N): N 119.027 119.027 119.063 -0.036 RESID 51 (N): HA 4.707 4.707 4.452 0.255 RESID 51 (N): CA 53.448 53.448 53.106 0.342 RESID 51 (N): CB 38.961 38.961 38.127 0.834 RESID 51 (N): H 7.347 7.347 7.942 -0.595 RESID 52 (E): N 115.889 115.889 117.793 -1.904 RESID 52 (E): HA 4.888 4.888 4.631 0.257 RESID 52 (E): CA 54.785 54.785 52.699 2.086 RESID 52 (E): CB 31.020 31.020 31.043 -0.023 RESID 52 (E): H 7.438 7.438 7.569 -0.131 RESID 53 (P): HA 4.210 4.210 4.147 0.063 RESID 53 (P): CA 66.960 66.960 65.358 1.602 RESID 53 (P): CB 32.948 32.948 31.782 1.166 RESID 54 (S): N 113.711 113.711 110.729 2.982 RESID 54 (S): HA 4.173 4.173 4.282 -0.109 RESID 54 (S): CA 61.650 61.650 60.270 1.380 RESID 54 (S): CB 62.930 62.930 63.413 -0.483 RESID 54 (S): H 8.946 8.946 8.134 0.812 RESID 55 (R): N 116.455 116.455 120.262 -3.807 RESID 55 (R): HA 4.404 4.404 4.406 -0.002 RESID 55 (R): CA 57.310 57.310 56.974 0.336 RESID 55 (R): CB 33.612 33.612 30.514 3.098 RESID 55 (R): H 7.759 7.759 7.685 0.074 RESID 56 (L): N 121.468 121.468 122.947 -1.479 RESID 56 (L): HA 4.135 4.135 4.076 0.059 RESID 56 (L): CA 59.900 59.900 60.136 -0.236 RESID 56 (L): CB 40.997 40.997 39.171 1.826 RESID 56 (L): H 7.472 7.472 8.525 -1.053 RESID 57 (P): HA 4.696 4.696 4.186 0.510 RESID 57 (P): CA 66.180 66.180 66.071 0.109 RESID 57 (P): CB 32.390 32.390 31.090 1.300 RESID 58 (L): N 119.923 119.923 118.169 1.754 RESID 58 (L): HA 4.050 4.050 4.090 -0.040 RESID 58 (L): CA 58.320 58.320 57.802 0.518 RESID 58 (L): CB 42.028 42.028 41.425 0.603 RESID 58 (L): H 8.734 8.734 7.663 1.071 RESID 59 (F): N 116.632 116.632 119.975 -3.343 RESID 59 (F): HA 4.479 4.479 4.281 0.198 RESID 59 (F): CA 63.080 63.080 61.279 1.800 RESID 59 (F): CB 38.852 38.852 38.673 0.179 RESID 59 (F): H 8.312 8.312 9.013 -0.701 RESID 60 (D): N 120.603 120.603 117.483 3.120 RESID 60 (D): HA 4.671 4.671 4.445 0.226 RESID 60 (D): CA 57.870 57.870 56.619 1.251 RESID 60 (D): CB 41.541 41.541 40.852 0.689 RESID 60 (D): H 7.462 7.462 7.834 -0.372 RESID 61 (A): N 122.470 122.470 122.193 0.277 RESID 61 (A): HA 4.261 4.261 3.857 0.404 RESID 61 (A): CA 54.546 54.546 54.552 -0.006 RESID 61 (A): CB 18.880 18.880 18.860 0.020 RESID 61 (A): H 7.664 7.664 7.472 0.192 RESID 62 (I): N 115.525 115.525 118.168 -2.643 RESID 62 (I): HA 3.682 3.682 3.151 0.531 RESID 62 (I): CA 63.420 63.420 63.222 0.198 RESID 62 (I): CB 40.155 40.155 37.919 2.236 RESID 62 (I): H 7.653 7.653 7.818 -0.165 RESID 63 (R): N 121.016 121.016 120.625 0.391 RESID 63 (R): HA 3.474 3.474 3.709 -0.235 RESID 63 (R): CA 62.370 62.370 61.490 0.880 RESID 63 (R): H 6.917 6.917 7.607 -0.690 RESID 64 (P): HA 4.311 4.311 4.185 0.126 RESID 64 (P): CA 65.740 65.740 65.214 0.526 RESID 64 (P): CB 32.187 32.187 31.099 1.088 RESID 65 (L): N 114.713 114.713 116.079 -1.366 RESID 65 (L): HA 3.920 3.920 4.098 -0.178 RESID 65 (L): CA 55.660 55.660 56.006 -0.346 RESID 65 (L): CB 42.108 42.108 41.777 0.331 RESID 65 (L): H 8.074 8.074 7.462 0.612 RESID 66 (I): N 120.129 120.129 119.053 1.076 RESID 66 (I): HA 4.305 4.305 4.113 0.192 RESID 66 (I): CA 56.760 56.760 60.610 -3.850 RESID 66 (I): CB 36.644 36.644 37.507 -0.863 RESID 66 (I): H 7.398 7.398 7.271 0.127 RESID 67 (P): HA 4.305 4.305 4.342 -0.037 RESID 67 (P): CA 63.640 63.640 62.823 0.817 RESID 67 (P): CB 33.289 33.289 32.354 0.935 RESID 68 (L): N 124.673 124.673 122.403 2.270 RESID 68 (L): HA 3.850 3.850 4.113 -0.263 RESID 68 (L): CA 59.620 59.620 59.089 0.531 RESID 68 (L): CB 42.467 42.467 41.897 0.570 RESID 68 (L): H 8.471 8.471 8.380 0.091 RESID 69 (K): N 115.247 115.247 118.390 -3.143 RESID 69 (K): HA 4.169 4.169 4.091 0.078 RESID 69 (K): CA 59.020 59.020 59.462 -0.442 RESID 69 (K): CB 32.506 32.506 31.541 0.965 RESID 69 (K): H 8.536 8.536 8.654 -0.118 RESID 70 (H): N 118.849 118.849 117.592 1.257 RESID 70 (H): HA 5.225 5.225 4.373 0.852 RESID 70 (H): CA 54.889 54.889 58.622 -3.733 RESID 70 (H): CB 35.038 35.038 29.578 5.460 RESID 70 (H): H 8.060 8.060 8.563 -0.503 RESID 71 (Q): N 122.130 122.130 119.195 2.935 RESID 71 (Q): HA 3.699 3.699 4.051 -0.352 RESID 71 (Q): CA 61.690 61.690 59.458 2.232 RESID 71 (Q): CB 29.250 29.250 28.735 0.515 RESID 71 (Q): H 7.732 7.732 8.480 -0.748 RESID 72 (V): N 119.182 119.182 119.537 -0.355 RESID 72 (V): HA 3.808 3.808 3.722 0.086 RESID 72 (V): CA 67.220 67.220 66.190 1.030 RESID 72 (V): CB 31.814 31.814 31.024 0.790 RESID 72 (V): H 8.203 8.203 7.733 0.470 RESID 73 (E): N 121.878 121.878 119.454 2.424 RESID 73 (E): HA 3.978 3.978 4.079 -0.101 RESID 73 (E): CA 60.100 60.100 59.074 1.026 RESID 73 (E): CB 30.660 30.660 29.619 1.041 RESID 73 (E): H 8.136 8.136 7.941 0.195 RESID 74 (Y): N 119.780 119.780 121.720 -1.940 RESID 74 (Y): HA 3.677 3.677 4.222 -0.545 RESID 74 (Y): CA 63.310 63.310 61.014 2.296 RESID 74 (Y): CB 40.020 40.020 38.373 1.647 RESID 74 (Y): H 8.491 8.491 8.270 0.221 RESID 75 (D): N 120.231 120.231 119.415 0.816 RESID 75 (D): HA 4.143 4.143 4.132 0.011 RESID 75 (D): CA 57.560 57.560 58.031 -0.471 RESID 75 (D): CB 40.578 40.578 40.544 0.034 RESID 75 (D): H 8.566 8.566 8.279 0.287 RESID 76 (Q): N 118.324 118.324 118.346 -0.022 RESID 76 (Q): HA 4.056 4.056 4.027 0.029 RESID 76 (Q): CA 58.430 58.430 58.595 -0.165 RESID 76 (Q): CB 29.430 29.430 29.061 0.369 RESID 76 (Q): H 7.844 7.844 7.652 0.192 RESID 77 (L): N 117.932 117.932 116.745 1.187 RESID 77 (L): HA 4.197 4.197 4.078 0.119 RESID 77 (L): CA 55.910 55.910 55.968 -0.058 RESID 77 (L): CB 45.404 45.404 42.534 2.870 RESID 77 (L): H 7.665 7.665 7.646 0.019 RESID 78 (T): N 110.323 110.323 112.805 -2.482 RESID 78 (T): HA 3.709 3.709 4.230 -0.521 RESID 78 (T): CA 59.750 59.750 61.091 -1.341 RESID 78 (T): CB 69.110 69.110 68.863 0.247 RESID 78 (T): H 7.130 7.130 7.412 -0.282 RESID 79 (P): HA 4.246 4.246 4.486 -0.239 RESID 79 (P): CA 63.680 63.680 62.575 1.105 RESID 79 (P): CB 32.391 32.391 32.681 -0.290 N HA C CA CB H RESID 3 (R): 0.822 0.062 ----- -0.464 0.473 0.093 RESID 4 (K): 2.559 -0.024 ----- -0.072 1.406 -0.095 RESID 5 (V): 2.084 -0.077 ----- 1.182 0.937 0.549 RESID 6 (A): -0.162 -0.241 ----- 0.513 0.890 0.972 RESID 7 (R): 1.103 0.057 ----- 0.303 0.528 0.038 RESID 8 (E): -0.313 -0.135 ----- 0.173 0.175 -0.164 RESID 9 (F): 1.370 -0.242 ----- 2.884 1.116 -0.108 RESID 10 (R): -0.439 0.259 ----- 1.114 1.751 -0.072 RESID 11 (H): -2.980 0.182 ----- 0.254 -0.001 -0.089 RESID 12 (K): 1.613 0.071 ----- 0.402 0.321 0.042 RESID 13 (V): -0.048 -0.529 ----- 1.062 0.851 0.020 RESID 14 (D): -2.008 -0.070 ----- -0.041 0.353 0.445 RESID 15 (F): -1.492 0.061 ----- -0.396 1.185 -0.061 RESID 16 (L): 0.409 0.106 ----- 1.709 2.930 -0.284 RESID 17 (I): 2.652 -0.272 ----- 1.700 1.215 1.184 RESID 18 (E): 1.137 0.148 ----- -0.028 1.512 -0.402 RESID 19 (N): -2.973 0.088 ----- 0.135 2.521 -0.234 RESID 20 (D): 2.424 -0.085 ----- 1.672 0.732 0.131 RESID 21 (A): -0.016 0.172 ----- 0.840 0.332 0.192 RESID 22 (E): -0.580 0.128 ----- 0.941 2.672 -0.892 RESID 23 (K): 3.028 0.004 ----- 2.418 1.017 0.188 RESID 24 (D): -1.943 -0.138 ----- 0.873 -0.015 0.488 RESID 25 (Y): 0.351 -0.019 ----- 0.723 -0.063 -0.345 RESID 26 (L): 0.945 -0.233 ----- 0.714 0.618 -0.017 RESID 27 (Y): -1.658 -0.317 ----- 4.368 1.153 -0.280 RESID 28 (D): 4.074 -0.007 ----- 1.443 0.781 0.488 RESID 29 (V): 1.314 -0.062 ----- -0.015 0.185 0.231 RESID 30 (L): 2.116 0.004 ----- 0.523 0.625 -0.436 RESID 31 (R): 4.397 0.008 ----- 0.626 0.224 0.412 RESID 32 (M): 0.193 0.138 ----- -0.223 -0.564 0.395 RESID 33 (Y): 3.127 0.605 ----- 0.042 1.653 -0.046 RESID 34 (H): 2.353 -0.462 ----- 1.291 1.124 0.589 RESID 35 (Q): -4.749 -0.214 ----- 0.104 0.863 -0.829 RESID 36 (T): 0.600 -0.090 ----- 0.695 1.637 0.220 RESID 37 (M): 1.371 -0.337 ----- 0.536 1.267 1.992 RESID 38 (D): -3.806 0.035 ----- 0.271 -1.335 -0.370 RESID 39 (V): 3.734 -0.009 ----- 0.289 1.339 -0.448 RESID 40 (A): 2.351 -0.171 ----- 0.698 0.331 -0.378 RESID 41 (V): 2.642 -0.157 ----- 0.723 1.140 -0.382 RESID 42 (L): -0.476 0.296 ----- 0.823 -1.139 -0.097 RESID 43 (V): -1.223 -0.208 ----- 2.296 0.642 0.281 RESID 44 (G): -1.631 ----- ----- 1.002 ----- -0.237 RESID 45 (D): 0.013 0.149 ----- 0.697 0.015 0.825 RESID 46 (L): 2.428 0.232 ----- -0.168 1.172 0.361 RESID 47 (K): 0.490 -0.040 ----- 0.717 0.875 0.294 RESID 48 (L): -2.048 0.215 ----- -0.150 0.187 -0.243 RESID 49 (V): -3.355 0.444 ----- -0.742 2.059 -0.187 RESID 50 (I): 5.774 -0.413 ----- 1.347 -2.954 0.827 RESID 51 (N): -0.036 0.255 ----- 0.342 0.834 -0.595 RESID 52 (E): -1.904 0.257 ----- 2.086 -0.023 -0.131 RESID 53 (P): ----- 0.063 ----- 1.602 1.166 ----- RESID 54 (S): 2.982 -0.109 ----- 1.380 -0.483 0.812 RESID 55 (R): -3.807 -0.002 ----- 0.336 3.098 0.074 RESID 56 (L): -1.479 0.059 ----- -0.236 1.826 -1.053 RESID 57 (P): ----- 0.510 ----- 0.109 1.300 ----- RESID 58 (L): 1.754 -0.040 ----- 0.518 0.603 1.071 RESID 59 (F): -3.343 0.198 ----- 1.800 0.179 -0.701 RESID 60 (D): 3.120 0.226 ----- 1.251 0.689 -0.372 RESID 61 (A): 0.277 0.404 ----- -0.006 0.020 0.192 RESID 62 (I): -2.643 0.531 ----- 0.198 2.236 -0.165 RESID 63 (R): 0.391 -0.235 ----- 0.880 ----- -0.690 RESID 64 (P): ----- 0.126 ----- 0.526 1.088 ----- RESID 65 (L): -1.366 -0.178 ----- -0.346 0.331 0.612 RESID 66 (I): 1.076 0.192 ----- -3.850 -0.863 0.127 RESID 67 (P): ----- -0.037 ----- 0.817 0.935 ----- RESID 68 (L): 2.270 -0.263 ----- 0.531 0.570 0.091 RESID 69 (K): -3.143 0.078 ----- -0.442 0.965 -0.118 RESID 70 (H): 1.257 0.852 ----- -3.733 5.460 -0.503 RESID 71 (Q): 2.935 -0.352 ----- 2.232 0.515 -0.748 RESID 72 (V): -0.355 0.086 ----- 1.030 0.790 0.470 RESID 73 (E): 2.424 -0.101 ----- 1.026 1.041 0.195 RESID 74 (Y): -1.940 -0.545 ----- 2.296 1.647 0.221 RESID 75 (D): 0.816 0.011 ----- -0.471 0.034 0.287 RESID 76 (Q): -0.022 0.029 ----- -0.165 0.369 0.192 RESID 77 (L): 1.187 0.119 ----- -0.058 2.870 0.019 RESID 78 (T): -2.482 -0.521 ----- -1.341 0.247 -0.282 RESID 79 (P): ----- -0.239 ----- 1.105 -0.290 ----- DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 72 Average Difference: -0.327 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 79 Average Difference: -0.007 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 78 Average Difference: -0.576 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 76 Average Difference: -0.817 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 72 Average Difference: -0.050 +/- 0.515 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.722 -0.192 RESID 2 (D): CA 55.590 55.590 54.639 0.951 RESID 2 (D): CB 41.693 41.693 40.878 0.815 RESID 3 (R): N 121.498 121.498 120.977 0.521 RESID 3 (R): HA 4.241 4.241 4.306 -0.065 RESID 3 (R): CA 57.670 57.670 57.628 0.042 RESID 3 (R): CB 30.510 30.510 30.581 -0.071 RESID 3 (R): H 8.382 8.382 8.191 0.191 RESID 4 (K): N 122.257 122.257 121.003 1.254 RESID 4 (K): HA 4.058 4.058 4.066 -0.008 RESID 4 (K): CA 59.710 59.710 58.976 0.734 RESID 4 (K): CB 33.276 33.276 31.765 1.512 RESID 4 (K): H 8.226 8.226 8.307 -0.081 RESID 5 (V): N 120.494 120.494 118.185 2.309 RESID 5 (V): HA 3.721 3.721 3.676 0.045 RESID 5 (V): CA 66.650 66.650 66.013 0.637 RESID 5 (V): CB 32.074 32.074 31.443 0.631 RESID 5 (V): H 8.109 8.109 8.115 -0.006 RESID 6 (A): N 123.149 123.149 122.643 0.506 RESID 6 (A): HA 4.035 4.035 4.288 -0.253 RESID 6 (A): CA 55.890 55.890 55.261 0.629 RESID 6 (A): CB 19.260 19.260 18.253 1.007 RESID 6 (A): H 8.374 8.374 7.463 0.911 RESID 7 (R): N 119.587 119.587 118.134 1.453 RESID 7 (R): HA 4.001 4.001 3.831 0.170 RESID 7 (R): CA 59.770 59.770 59.229 0.541 RESID 7 (R): CB 30.770 30.770 30.008 0.762 RESID 7 (R): H 7.992 7.992 7.789 0.203 RESID 8 (E): N 119.745 119.745 120.109 -0.364 RESID 8 (E): HA 4.058 4.058 3.930 0.128 RESID 8 (E): CA 59.770 59.770 59.927 -0.157 RESID 8 (E): CB 29.950 29.950 29.609 0.341 RESID 8 (E): H 8.165 8.165 8.276 -0.111 RESID 9 (F): N 121.436 121.436 119.628 1.808 RESID 9 (F): HA 4.127 4.127 4.421 -0.294 RESID 9 (F): CA 63.020 63.020 59.960 3.060 RESID 9 (F): CB 39.623 39.623 38.663 0.960 RESID 9 (F): H 8.180 8.180 8.252 -0.072 RESID 10 (R): N 119.028 119.028 119.655 -0.627 RESID 10 (R): HA 3.861 3.861 3.520 0.341 RESID 10 (R): CA 59.580 59.580 58.408 1.172 RESID 10 (R): CB 30.320 30.320 29.082 1.238 RESID 10 (R): H 7.910 7.910 7.938 -0.028 RESID 11 (H): N 116.563 116.563 117.766 -1.203 RESID 11 (H): HA 4.456 4.456 4.251 0.205 RESID 11 (H): CA 59.180 59.180 58.761 0.419 RESID 11 (H): CB 30.030 30.030 29.771 0.259 RESID 11 (H): H 8.001 8.001 8.223 -0.222 RESID 12 (K): N 120.773 120.773 119.810 0.963 RESID 12 (K): HA 4.008 4.008 4.090 -0.082 RESID 12 (K): CA 59.980 59.980 59.561 0.419 RESID 12 (K): CB 32.693 32.693 32.504 0.189 RESID 12 (K): H 7.796 7.796 7.768 0.028 RESID 13 (V): N 120.125 120.125 120.163 -0.038 RESID 13 (V): HA 3.111 3.111 3.565 -0.454 RESID 13 (V): CA 68.180 68.180 67.433 0.747 RESID 13 (V): CB 32.140 32.140 31.800 0.340 RESID 13 (V): H 7.821 7.821 7.904 -0.083 RESID 14 (D): N 117.462 117.462 119.415 -1.953 RESID 14 (D): HA 4.262 4.262 4.350 -0.088 RESID 14 (D): CA 57.400 57.400 57.114 0.286 RESID 14 (D): CB 41.314 41.314 40.828 0.486 RESID 14 (D): H 8.276 8.276 7.846 0.430 RESID 15 (F): N 117.914 117.914 120.525 -2.611 RESID 15 (F): HA 4.362 4.362 4.326 0.036 RESID 15 (F): CA 60.190 60.190 60.542 -0.352 RESID 15 (F): CB 40.698 40.698 39.590 1.108 RESID 15 (F): H 7.664 7.664 7.797 -0.133 RESID 16 (L): N 116.737 116.737 117.450 -0.713 RESID 16 (L): HA 4.234 4.234 4.337 -0.103 RESID 16 (L): CA 56.420 56.420 54.647 1.773 RESID 16 (L): CB 45.078 45.078 42.776 2.302 RESID 16 (L): H 7.658 7.658 7.821 -0.163 RESID 17 (I): N 120.533 120.533 117.863 2.670 RESID 17 (I): HA 4.108 4.108 4.361 -0.253 RESID 17 (I): CA 60.540 60.540 59.263 1.277 RESID 17 (I): CB 38.357 38.357 37.397 0.960 RESID 17 (I): H 8.336 8.336 7.103 1.233 RESID 18 (E): N 124.531 124.531 121.441 3.090 RESID 18 (E): HA 4.210 4.210 4.187 0.023 RESID 18 (E): CA 58.600 58.600 57.720 0.880 RESID 18 (E): CB 31.010 31.010 29.503 1.507 RESID 18 (E): H 8.276 8.276 8.609 -0.333 RESID 19 (N): N 117.630 117.630 117.612 0.018 RESID 19 (N): HA 4.805 4.805 4.585 0.220 RESID 19 (N): CA 53.738 53.738 55.253 -1.515 RESID 19 (N): CB 41.178 41.178 38.624 2.554 RESID 19 (N): H 7.700 7.700 8.167 -0.467 RESID 20 (D): N 127.428 127.428 118.010 9.418 RESID 20 (D): HA 4.249 4.249 4.111 0.138 RESID 20 (D): CA 58.850 58.850 57.837 1.013 RESID 20 (D): CB 41.314 41.314 39.626 1.688 RESID 20 (D): H 8.998 8.998 7.754 1.244 RESID 21 (A): N 122.271 122.271 121.342 0.929 RESID 21 (A): HA 4.260 4.260 3.971 0.289 RESID 21 (A): CA 56.000 56.000 55.356 0.644 RESID 21 (A): CB 18.650 18.650 18.525 0.125 RESID 21 (A): H 8.346 8.346 8.121 0.225 RESID 22 (E): N 118.716 118.716 117.649 1.067 RESID 22 (E): HA 4.114 4.114 3.957 0.157 RESID 22 (E): CA 60.360 60.360 59.854 0.506 RESID 22 (E): CB 31.772 31.772 29.072 2.700 RESID 22 (E): H 7.724 7.724 8.899 -1.175 RESID 23 (K): N 121.088 121.088 118.293 2.795 RESID 23 (K): HA 3.811 3.811 3.777 0.034 RESID 23 (K): CA 61.670 61.670 59.060 2.610 RESID 23 (K): CB 33.070 33.070 32.206 0.864 RESID 23 (K): H 7.618 7.618 7.713 -0.095 RESID 24 (D): N 119.010 119.010 120.527 -1.517 RESID 24 (D): HA 4.489 4.489 4.552 -0.063 RESID 24 (D): CA 58.510 58.510 57.149 1.361 RESID 24 (D): CB 40.837 40.837 40.741 0.096 RESID 24 (D): H 8.424 8.424 7.823 0.601 RESID 25 (Y): N 120.417 120.417 121.597 -1.180 RESID 25 (Y): HA 4.243 4.243 4.140 0.103 RESID 25 (Y): CA 62.190 62.190 61.883 0.307 RESID 25 (Y): CB 38.499 38.499 38.525 -0.026 RESID 25 (Y): H 7.676 7.676 8.270 -0.594 RESID 26 (L): N 120.960 120.960 119.631 1.329 RESID 26 (L): HA 3.601 3.601 3.854 -0.253 RESID 26 (L): CA 59.440 59.440 58.946 0.494 RESID 26 (L): CB 42.151 42.151 41.739 0.412 RESID 26 (L): H 7.965 7.965 7.917 0.048 RESID 27 (Y): N 116.521 116.521 117.869 -1.348 RESID 27 (Y): HA 3.776 3.776 4.088 -0.312 RESID 27 (Y): CA 64.410 64.410 59.591 4.819 RESID 27 (Y): CB 38.403 38.403 37.074 1.329 RESID 27 (Y): H 8.097 8.097 7.540 0.557 RESID 28 (D): N 123.384 123.384 120.111 3.273 RESID 28 (D): HA 4.476 4.476 4.399 0.077 RESID 28 (D): CA 58.540 58.540 58.133 0.407 RESID 28 (D): CB 41.394 41.394 40.609 0.785 RESID 28 (D): H 8.355 8.355 7.832 0.523 RESID 29 (V): N 121.272 121.272 120.281 0.991 RESID 29 (V): HA 3.713 3.713 3.668 0.045 RESID 29 (V): CA 66.650 66.650 66.708 -0.058 RESID 29 (V): CB 31.918 31.918 31.812 0.105 RESID 29 (V): H 8.252 8.252 7.610 0.642 RESID 30 (L): N 122.443 122.443 120.534 1.909 RESID 30 (L): HA 4.043 4.043 4.150 -0.107 RESID 30 (L): CA 58.880 58.880 58.453 0.427 RESID 30 (L): CB 42.281 42.281 41.721 0.560 RESID 30 (L): H 7.987 7.987 7.956 0.031 RESID 31 (R): N 122.386 122.386 118.875 3.511 RESID 31 (R): HA 4.016 4.016 4.032 -0.016 RESID 31 (R): CA 60.380 60.380 59.747 0.633 RESID 31 (R): CB 30.400 30.400 30.330 0.070 RESID 31 (R): H 8.637 8.637 8.399 0.238 RESID 32 (M): N 120.006 120.006 119.703 0.303 RESID 32 (M): HA 4.359 4.359 4.233 0.126 RESID 32 (M): CA 58.490 58.490 57.814 0.676 RESID 32 (M): CB 31.677 31.677 32.145 -0.468 RESID 32 (M): H 8.327 8.327 8.157 0.170 RESID 33 (Y): N 123.220 123.220 120.803 2.417 RESID 33 (Y): HA 4.724 4.724 4.239 0.485 RESID 33 (Y): CA 61.000 61.000 60.038 0.962 RESID 33 (Y): CB 39.687 39.687 37.871 1.816 RESID 33 (Y): H 8.054 8.054 8.370 -0.316 RESID 34 (H): N 120.860 120.860 118.019 2.841 RESID 34 (H): HA 3.776 3.776 4.087 -0.311 RESID 34 (H): CA 60.710 60.710 59.541 1.169 RESID 34 (H): CB 31.392 31.392 30.180 1.212 RESID 34 (H): H 8.548 8.548 8.060 0.488 RESID 35 (Q): N 113.582 113.582 118.541 -4.959 RESID 35 (Q): HA 4.000 4.000 4.210 -0.210 RESID 35 (Q): CA 58.680 58.680 58.334 0.346 RESID 35 (Q): CB 30.550 30.550 29.474 1.076 RESID 35 (Q): H 7.542 7.542 8.294 -0.752 RESID 36 (T): N 111.117 111.117 111.229 -0.112 RESID 36 (T): HA 4.214 4.214 4.214 -0.000 RESID 36 (T): CA 63.980 63.980 63.386 0.594 RESID 36 (T): CB 71.670 71.670 69.670 2.000 RESID 36 (T): H 8.569 8.569 8.460 0.109 RESID 37 (M): N 120.444 120.444 118.502 1.942 RESID 37 (M): HA 3.740 3.740 4.249 -0.509 RESID 37 (M): CA 56.430 56.430 56.171 0.259 RESID 37 (M): CB 31.399 31.399 30.565 0.834 RESID 37 (M): H 9.542 9.542 7.630 1.912 RESID 38 (D): N 117.020 117.020 120.796 -3.776 RESID 38 (D): HA 4.944 4.944 4.929 0.015 RESID 38 (D): CA 53.476 53.476 54.005 -0.529 RESID 38 (D): CB 42.040 42.040 41.584 0.456 RESID 38 (D): H 7.456 7.456 7.944 -0.488 RESID 39 (V): N 128.507 128.507 124.149 4.358 RESID 39 (V): HA 3.831 3.831 3.581 0.250 RESID 39 (V): CA 64.840 64.840 65.189 -0.349 RESID 39 (V): CB 32.700 32.700 31.866 0.834 RESID 39 (V): H 8.425 8.425 8.693 -0.268 RESID 40 (A): N 125.621 125.621 122.149 3.472 RESID 40 (A): HA 3.987 3.987 4.059 -0.072 RESID 40 (A): CA 55.860 55.860 55.024 0.836 RESID 40 (A): CB 18.470 18.470 18.391 0.079 RESID 40 (A): H 7.998 7.998 7.930 0.068 RESID 41 (V): N 122.132 122.132 118.526 3.606 RESID 41 (V): HA 3.571 3.571 3.732 -0.161 RESID 41 (V): CA 66.680 66.680 65.755 0.925 RESID 41 (V): CB 32.702 32.702 31.852 0.851 RESID 41 (V): H 7.663 7.663 7.651 0.012 RESID 42 (L): N 120.190 120.190 119.151 1.039 RESID 42 (L): HA 4.260 4.260 4.257 0.003 RESID 42 (L): CA 58.990 58.990 58.324 0.666 RESID 42 (L): CB 40.705 40.705 41.219 -0.514 RESID 42 (L): H 7.361 7.361 7.424 -0.063 RESID 43 (V): N 116.802 116.802 119.387 -2.585 RESID 43 (V): HA 3.417 3.417 3.771 -0.354 RESID 43 (V): CA 68.780 68.780 66.888 1.892 RESID 43 (V): CB 31.980 31.980 30.866 1.114 RESID 43 (V): H 8.062 8.062 7.827 0.235 RESID 44 (G): N 106.242 106.242 108.303 -2.061 RESID 44 (G): CA 48.316 48.316 47.281 1.035 RESID 44 (G): H 7.901 7.901 7.946 -0.045 RESID 45 (D): N 123.359 123.359 123.715 -0.356 RESID 45 (D): HA 4.665 4.665 4.542 0.123 RESID 45 (D): CA 57.760 57.760 57.472 0.288 RESID 45 (D): CB 40.868 40.868 40.681 0.187 RESID 45 (D): H 8.680 8.680 7.862 0.818 RESID 46 (L): N 123.201 123.201 120.217 2.984 RESID 46 (L): HA 4.066 4.066 3.786 0.280 RESID 46 (L): CA 58.120 58.120 57.800 0.320 RESID 46 (L): CB 42.999 42.999 41.600 1.399 RESID 46 (L): H 9.018 9.018 8.357 0.661 RESID 47 (K): N 119.196 119.196 118.768 0.428 RESID 47 (K): HA 3.970 3.970 3.960 0.010 RESID 47 (K): CA 60.290 60.290 59.388 0.902 RESID 47 (K): CB 33.141 33.141 32.227 0.914 RESID 47 (K): H 8.017 8.017 7.485 0.532 RESID 48 (L): N 116.358 116.358 119.219 -2.861 RESID 48 (L): HA 4.161 4.161 3.992 0.169 RESID 48 (L): CA 57.670 57.670 58.155 -0.485 RESID 48 (L): CB 42.160 42.160 42.204 -0.044 RESID 48 (L): H 7.143 7.143 7.595 -0.452 RESID 49 (V): N 112.662 112.662 114.505 -1.843 RESID 49 (V): HA 4.473 4.473 3.966 0.507 RESID 49 (V): CA 62.060 62.060 62.424 -0.364 RESID 49 (V): CB 35.166 35.166 33.137 2.029 RESID 49 (V): H 7.266 7.266 7.462 -0.196 RESID 50 (I): N 124.631 124.631 118.422 6.209 RESID 50 (I): HA 3.845 3.845 4.160 -0.315 RESID 50 (I): CA 61.590 61.590 60.900 0.690 RESID 50 (I): CB 35.161 35.161 37.718 -2.557 RESID 50 (I): H 8.475 8.475 7.720 0.755 RESID 51 (N): N 119.027 119.027 119.262 -0.235 RESID 51 (N): HA 4.707 4.707 4.678 0.029 RESID 51 (N): CA 53.448 53.448 54.066 -0.618 RESID 51 (N): CB 38.961 38.961 38.574 0.387 RESID 51 (N): H 7.347 7.347 8.021 -0.674 RESID 52 (E): N 115.889 115.889 118.319 -2.430 RESID 52 (E): HA 4.888 4.888 4.828 0.060 RESID 52 (E): CA 54.785 54.785 53.123 1.663 RESID 52 (E): CB 31.020 31.020 30.703 0.317 RESID 52 (E): H 7.438 7.438 7.625 -0.187 RESID 53 (P): HA 4.210 4.210 4.244 -0.034 RESID 53 (P): CA 66.960 66.960 65.171 1.789 RESID 53 (P): CB 32.948 32.948 31.878 1.070 RESID 54 (S): N 113.711 113.711 111.878 1.833 RESID 54 (S): HA 4.173 4.173 4.339 -0.166 RESID 54 (S): CA 61.650 61.650 60.183 1.467 RESID 54 (S): CB 62.930 62.930 63.211 -0.281 RESID 54 (S): H 8.946 8.946 8.151 0.795 RESID 55 (R): N 116.455 116.455 120.032 -3.577 RESID 55 (R): HA 4.404 4.404 4.420 -0.016 RESID 55 (R): CA 57.310 57.310 56.646 0.664 RESID 55 (R): CB 33.612 33.612 30.545 3.067 RESID 55 (R): H 7.759 7.759 7.627 0.132 RESID 56 (L): N 121.468 121.468 123.133 -1.665 RESID 56 (L): HA 4.135 4.135 4.361 -0.226 RESID 56 (L): CA 59.900 59.900 59.953 -0.053 RESID 56 (L): CB 40.997 40.997 39.470 1.527 RESID 56 (L): H 7.472 7.472 8.294 -0.822 RESID 57 (P): HA 4.696 4.696 4.220 0.476 RESID 57 (P): CA 66.180 66.180 66.488 -0.308 RESID 57 (P): CB 32.390 32.390 31.215 1.175 RESID 58 (L): N 119.923 119.923 117.571 2.352 RESID 58 (L): HA 4.050 4.050 4.138 -0.088 RESID 58 (L): CA 58.320 58.320 57.596 0.724 RESID 58 (L): CB 42.028 42.028 41.604 0.424 RESID 58 (L): H 8.734 8.734 7.617 1.117 RESID 59 (F): N 116.632 116.632 120.320 -3.688 RESID 59 (F): HA 4.479 4.479 4.385 0.094 RESID 59 (F): CA 63.080 63.080 59.738 3.342 RESID 59 (F): CB 38.852 38.852 38.907 -0.055 RESID 59 (F): H 8.312 8.312 8.808 -0.496 RESID 60 (D): N 120.603 120.603 118.709 1.894 RESID 60 (D): HA 4.671 4.671 4.517 0.154 RESID 60 (D): CA 57.870 57.870 56.751 1.119 RESID 60 (D): CB 41.541 41.541 41.099 0.443 RESID 60 (D): H 7.462 7.462 7.838 -0.376 RESID 61 (A): N 122.470 122.470 122.769 -0.299 RESID 61 (A): HA 4.261 4.261 4.095 0.166 RESID 61 (A): CA 54.546 54.546 54.304 0.242 RESID 61 (A): CB 18.880 18.880 18.941 -0.061 RESID 61 (A): H 7.664 7.664 7.743 -0.079 RESID 62 (I): N 115.525 115.525 117.877 -2.352 RESID 62 (I): HA 3.682 3.682 3.149 0.533 RESID 62 (I): CA 63.420 63.420 63.342 0.078 RESID 62 (I): CB 40.155 40.155 38.076 2.079 RESID 62 (I): H 7.653 7.653 7.502 0.151 RESID 63 (R): N 121.016 121.016 120.603 0.413 RESID 63 (R): HA 3.474 3.474 3.652 -0.178 RESID 63 (R): CA 62.370 62.370 61.169 1.201 RESID 63 (R): H 6.917 6.917 7.523 -0.606 RESID 64 (P): HA 4.311 4.311 4.149 0.162 RESID 64 (P): CA 65.740 65.740 65.248 0.492 RESID 64 (P): CB 32.187 32.187 31.025 1.162 RESID 65 (L): N 114.713 114.713 116.770 -2.057 RESID 65 (L): HA 3.920 3.920 4.072 -0.152 RESID 65 (L): CA 55.660 55.660 56.038 -0.378 RESID 65 (L): CB 42.108 42.108 41.839 0.269 RESID 65 (L): H 8.074 8.074 7.329 0.745 RESID 66 (I): N 120.129 120.129 118.930 1.199 RESID 66 (I): HA 4.305 4.305 4.093 0.212 RESID 66 (I): CA 56.760 56.760 61.710 -4.950 RESID 66 (I): CB 36.644 36.644 37.353 -0.709 RESID 66 (I): H 7.398 7.398 7.403 -0.005 RESID 67 (P): HA 4.305 4.305 4.318 -0.013 RESID 67 (P): CA 63.640 63.640 62.791 0.849 RESID 67 (P): CB 33.289 33.289 32.284 1.005 RESID 68 (L): N 124.673 124.673 122.647 2.026 RESID 68 (L): HA 3.850 3.850 3.887 -0.037 RESID 68 (L): CA 59.620 59.620 59.582 0.038 RESID 68 (L): CB 42.467 42.467 41.732 0.735 RESID 68 (L): H 8.471 8.471 8.334 0.137 RESID 69 (K): N 115.247 115.247 119.290 -4.043 RESID 69 (K): HA 4.169 4.169 4.004 0.165 RESID 69 (K): CA 59.020 59.020 59.215 -0.195 RESID 69 (K): CB 32.506 32.506 31.982 0.524 RESID 69 (K): H 8.536 8.536 8.404 0.132 RESID 70 (H): N 118.849 118.849 117.261 1.588 RESID 70 (H): HA 5.225 5.225 4.359 0.866 RESID 70 (H): CA 54.889 54.889 58.398 -3.509 RESID 70 (H): CB 35.038 35.038 29.567 5.471 RESID 70 (H): H 8.060 8.060 8.420 -0.360 RESID 71 (Q): N 122.130 122.130 119.410 2.720 RESID 71 (Q): HA 3.699 3.699 3.966 -0.267 RESID 71 (Q): CA 61.690 61.690 59.423 2.267 RESID 71 (Q): CB 29.250 29.250 28.734 0.516 RESID 71 (Q): H 7.732 7.732 8.399 -0.667 RESID 72 (V): N 119.182 119.182 119.717 -0.535 RESID 72 (V): HA 3.808 3.808 3.565 0.243 RESID 72 (V): CA 67.220 67.220 66.506 0.714 RESID 72 (V): CB 31.814 31.814 31.576 0.238 RESID 72 (V): H 8.203 8.203 7.786 0.417 RESID 73 (E): N 121.878 121.878 119.662 2.216 RESID 73 (E): HA 3.978 3.978 3.989 -0.011 RESID 73 (E): CA 60.100 60.100 59.182 0.917 RESID 73 (E): CB 30.660 30.660 29.329 1.331 RESID 73 (E): H 8.136 8.136 7.862 0.274 RESID 74 (Y): N 119.780 119.780 120.521 -0.741 RESID 74 (Y): HA 3.677 3.677 4.063 -0.386 RESID 74 (Y): CA 63.310 63.310 61.964 1.346 RESID 74 (Y): CB 40.020 40.020 38.343 1.677 RESID 74 (Y): H 8.491 8.491 8.109 0.382 RESID 75 (D): N 120.231 120.231 118.231 2.000 RESID 75 (D): HA 4.143 4.143 4.272 -0.129 RESID 75 (D): CA 57.560 57.560 57.300 0.261 RESID 75 (D): CB 40.578 40.578 40.692 -0.114 RESID 75 (D): H 8.566 8.566 7.877 0.689 RESID 76 (Q): N 118.324 118.324 117.875 0.449 RESID 76 (Q): HA 4.056 4.056 4.078 -0.022 RESID 76 (Q): CA 58.430 58.430 58.134 0.296 RESID 76 (Q): CB 29.430 29.430 28.887 0.543 RESID 76 (Q): H 7.844 7.844 7.812 0.032 RESID 77 (L): N 117.932 117.932 117.572 0.360 RESID 77 (L): HA 4.197 4.197 4.231 -0.034 RESID 77 (L): CA 55.910 55.910 56.083 -0.173 RESID 77 (L): CB 45.404 45.404 42.097 3.307 RESID 77 (L): H 7.665 7.665 7.692 -0.027 RESID 78 (T): N 110.323 110.323 112.464 -2.141 RESID 78 (T): HA 3.709 3.709 3.906 -0.197 RESID 78 (T): CA 59.750 59.750 66.986 -7.236 RESID 78 (T): CB 69.110 69.110 66.547 2.563 RESID 78 (T): H 7.130 7.130 7.734 -0.604 RESID 79 (P): HA 4.246 4.246 4.305 -0.059 RESID 79 (P): CA 63.680 63.680 63.727 -0.047 RESID 79 (P): CB 32.391 32.391 31.516 0.875 N HA C CA CB H RESID 3 (R): 0.521 -0.065 ----- 0.042 -0.071 0.191 RESID 4 (K): 1.254 -0.008 ----- 0.734 1.512 -0.081 RESID 5 (V): 2.309 0.045 ----- 0.637 0.631 -0.006 RESID 6 (A): 0.506 -0.253 ----- 0.629 1.007 0.911 RESID 7 (R): 1.453 0.170 ----- 0.541 0.762 0.203 RESID 8 (E): -0.364 0.128 ----- -0.157 0.341 -0.111 RESID 9 (F): 1.808 -0.294 ----- 3.060 0.960 -0.072 RESID 10 (R): -0.627 0.341 ----- 1.172 1.238 -0.028 RESID 11 (H): -1.203 0.205 ----- 0.419 0.259 -0.222 RESID 12 (K): 0.963 -0.082 ----- 0.419 0.189 0.028 RESID 13 (V): -0.038 -0.454 ----- 0.747 0.340 -0.083 RESID 14 (D): -1.953 -0.088 ----- 0.286 0.486 0.430 RESID 15 (F): -2.611 0.036 ----- -0.352 1.108 -0.133 RESID 16 (L): -0.713 -0.103 ----- 1.773 2.302 -0.163 RESID 17 (I): 2.670 -0.253 ----- 1.277 0.960 1.233 RESID 18 (E): 3.090 0.023 ----- 0.880 1.507 -0.333 RESID 19 (N): 0.018 0.220 ----- -1.515 2.554 -0.467 RESID 20 (D): 9.418 0.138 ----- 1.013 1.688 1.244 RESID 21 (A): 0.929 0.289 ----- 0.644 0.125 0.225 RESID 22 (E): 1.067 0.157 ----- 0.506 2.700 -1.175 RESID 23 (K): 2.795 0.034 ----- 2.610 0.864 -0.095 RESID 24 (D): -1.517 -0.063 ----- 1.361 0.096 0.601 RESID 25 (Y): -1.180 0.103 ----- 0.307 -0.026 -0.594 RESID 26 (L): 1.329 -0.253 ----- 0.494 0.412 0.048 RESID 27 (Y): -1.348 -0.312 ----- 4.819 1.329 0.557 RESID 28 (D): 3.273 0.077 ----- 0.407 0.785 0.523 RESID 29 (V): 0.991 0.045 ----- -0.058 0.105 0.642 RESID 30 (L): 1.909 -0.107 ----- 0.427 0.560 0.031 RESID 31 (R): 3.511 -0.016 ----- 0.633 0.070 0.238 RESID 32 (M): 0.303 0.126 ----- 0.676 -0.468 0.170 RESID 33 (Y): 2.417 0.485 ----- 0.962 1.816 -0.316 RESID 34 (H): 2.841 -0.311 ----- 1.169 1.212 0.488 RESID 35 (Q): -4.959 -0.210 ----- 0.346 1.076 -0.752 RESID 36 (T): -0.112 -0.000 ----- 0.594 2.000 0.109 RESID 37 (M): 1.942 -0.509 ----- 0.259 0.834 1.912 RESID 38 (D): -3.776 0.015 ----- -0.529 0.456 -0.488 RESID 39 (V): 4.358 0.250 ----- -0.349 0.834 -0.268 RESID 40 (A): 3.472 -0.072 ----- 0.836 0.079 0.068 RESID 41 (V): 3.606 -0.161 ----- 0.925 0.851 0.012 RESID 42 (L): 1.039 0.003 ----- 0.666 -0.514 -0.063 RESID 43 (V): -2.585 -0.354 ----- 1.892 1.114 0.235 RESID 44 (G): -2.061 ----- ----- 1.035 ----- -0.045 RESID 45 (D): -0.356 0.123 ----- 0.288 0.187 0.818 RESID 46 (L): 2.984 0.280 ----- 0.320 1.399 0.661 RESID 47 (K): 0.428 0.010 ----- 0.902 0.914 0.532 RESID 48 (L): -2.861 0.169 ----- -0.485 -0.044 -0.452 RESID 49 (V): -1.843 0.507 ----- -0.364 2.029 -0.196 RESID 50 (I): 6.209 -0.315 ----- 0.690 -2.557 0.755 RESID 51 (N): -0.235 0.029 ----- -0.618 0.387 -0.674 RESID 52 (E): -2.430 0.060 ----- 1.663 0.317 -0.187 RESID 53 (P): ----- -0.034 ----- 1.789 1.070 ----- RESID 54 (S): 1.833 -0.166 ----- 1.467 -0.281 0.795 RESID 55 (R): -3.577 -0.016 ----- 0.664 3.067 0.132 RESID 56 (L): -1.665 -0.226 ----- -0.053 1.527 -0.822 RESID 57 (P): ----- 0.476 ----- -0.308 1.175 ----- RESID 58 (L): 2.352 -0.088 ----- 0.724 0.424 1.117 RESID 59 (F): -3.688 0.094 ----- 3.342 -0.055 -0.496 RESID 60 (D): 1.894 0.154 ----- 1.119 0.443 -0.376 RESID 61 (A): -0.299 0.166 ----- 0.242 -0.061 -0.079 RESID 62 (I): -2.352 0.533 ----- 0.078 2.079 0.151 RESID 63 (R): 0.413 -0.178 ----- 1.201 ----- -0.606 RESID 64 (P): ----- 0.162 ----- 0.492 1.162 ----- RESID 65 (L): -2.057 -0.152 ----- -0.378 0.269 0.745 RESID 66 (I): 1.199 0.212 ----- -4.950 -0.709 -0.005 RESID 67 (P): ----- -0.013 ----- 0.849 1.005 ----- RESID 68 (L): 2.026 -0.037 ----- 0.038 0.735 0.137 RESID 69 (K): -4.043 0.165 ----- -0.195 0.524 0.132 RESID 70 (H): 1.588 0.866 ----- -3.509 5.471 -0.360 RESID 71 (Q): 2.720 -0.267 ----- 2.267 0.516 -0.667 RESID 72 (V): -0.535 0.243 ----- 0.714 0.238 0.417 RESID 73 (E): 2.216 -0.011 ----- 0.917 1.331 0.274 RESID 74 (Y): -0.741 -0.386 ----- 1.346 1.677 0.382 RESID 75 (D): 2.000 -0.129 ----- 0.261 -0.114 0.689 RESID 76 (Q): 0.449 -0.022 ----- 0.296 0.543 0.032 RESID 77 (L): 0.360 -0.034 ----- -0.173 3.307 -0.027 RESID 78 (T): -2.141 -0.197 ----- -7.236 2.563 -0.604 RESID 79 (P): ----- -0.059 ----- -0.047 0.875 ----- DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 72 Average Difference: -0.480 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 79 Average Difference: -0.014 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 78 Average Difference: -0.469 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 76 Average Difference: -0.873 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 72 Average Difference: -0.095 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.825 -0.295 RESID 2 (D): CA 55.590 55.590 53.688 1.902 RESID 2 (D): CB 41.693 41.693 41.000 0.693 RESID 3 (R): N 121.498 121.498 120.172 1.326 RESID 3 (R): HA 4.241 4.241 4.266 -0.025 RESID 3 (R): CA 57.670 57.670 57.548 0.122 RESID 3 (R): CB 30.510 30.510 30.441 0.069 RESID 3 (R): H 8.382 8.382 8.330 0.052 RESID 4 (K): N 122.257 122.257 121.231 1.026 RESID 4 (K): HA 4.058 4.058 4.118 -0.060 RESID 4 (K): CA 59.710 59.710 58.822 0.888 RESID 4 (K): CB 33.276 33.276 31.599 1.677 RESID 4 (K): H 8.226 8.226 8.471 -0.245 RESID 5 (V): N 120.494 120.494 119.084 1.410 RESID 5 (V): HA 3.721 3.721 3.734 -0.013 RESID 5 (V): CA 66.650 66.650 65.651 0.999 RESID 5 (V): CB 32.074 32.074 31.267 0.807 RESID 5 (V): H 8.109 8.109 8.094 0.015 RESID 6 (A): N 123.149 123.149 122.885 0.264 RESID 6 (A): HA 4.035 4.035 4.261 -0.226 RESID 6 (A): CA 55.890 55.890 55.214 0.676 RESID 6 (A): CB 19.260 19.260 18.295 0.965 RESID 6 (A): H 8.374 8.374 7.635 0.739 RESID 7 (R): N 119.587 119.587 118.563 1.024 RESID 7 (R): HA 4.001 4.001 3.920 0.081 RESID 7 (R): CA 59.770 59.770 59.373 0.397 RESID 7 (R): CB 30.770 30.770 30.174 0.596 RESID 7 (R): H 7.992 7.992 7.717 0.275 RESID 8 (E): N 119.745 119.745 120.327 -0.582 RESID 8 (E): HA 4.058 4.058 4.189 -0.131 RESID 8 (E): CA 59.770 59.770 59.496 0.274 RESID 8 (E): CB 29.950 29.950 29.696 0.254 RESID 8 (E): H 8.165 8.165 8.351 -0.186 RESID 9 (F): N 121.436 121.436 119.870 1.566 RESID 9 (F): HA 4.127 4.127 4.422 -0.295 RESID 9 (F): CA 63.020 63.020 60.031 2.989 RESID 9 (F): CB 39.623 39.623 38.603 1.020 RESID 9 (F): H 8.180 8.180 8.358 -0.178 RESID 10 (R): N 119.028 119.028 120.038 -1.010 RESID 10 (R): HA 3.861 3.861 3.486 0.374 RESID 10 (R): CA 59.580 59.580 59.180 0.400 RESID 10 (R): CB 30.320 30.320 29.318 1.002 RESID 10 (R): H 7.910 7.910 7.953 -0.043 RESID 11 (H): N 116.563 116.563 118.883 -2.320 RESID 11 (H): HA 4.456 4.456 4.250 0.206 RESID 11 (H): CA 59.180 59.180 59.021 0.159 RESID 11 (H): CB 30.030 30.030 30.110 -0.080 RESID 11 (H): H 8.001 8.001 8.160 -0.159 RESID 12 (K): N 120.773 120.773 119.380 1.393 RESID 12 (K): HA 4.008 4.008 4.000 0.008 RESID 12 (K): CA 59.980 59.980 59.619 0.361 RESID 12 (K): CB 32.693 32.693 32.063 0.630 RESID 12 (K): H 7.796 7.796 7.765 0.031 RESID 13 (V): N 120.125 120.125 121.589 -1.464 RESID 13 (V): HA 3.111 3.111 3.702 -0.591 RESID 13 (V): CA 68.180 68.180 66.077 2.103 RESID 13 (V): CB 32.140 32.140 31.053 1.087 RESID 13 (V): H 7.821 7.821 7.980 -0.159 RESID 14 (D): N 117.462 117.462 119.062 -1.600 RESID 14 (D): HA 4.262 4.262 4.354 -0.092 RESID 14 (D): CA 57.400 57.400 57.267 0.133 RESID 14 (D): CB 41.314 41.314 40.931 0.383 RESID 14 (D): H 8.276 8.276 7.807 0.469 RESID 15 (F): N 117.914 117.914 119.658 -1.744 RESID 15 (F): HA 4.362 4.362 4.238 0.124 RESID 15 (F): CA 60.190 60.190 60.524 -0.334 RESID 15 (F): CB 40.698 40.698 39.339 1.359 RESID 15 (F): H 7.664 7.664 7.703 -0.039 RESID 16 (L): N 116.737 116.737 117.384 -0.647 RESID 16 (L): HA 4.234 4.234 3.972 0.262 RESID 16 (L): CA 56.420 56.420 55.669 0.751 RESID 16 (L): CB 45.078 45.078 42.441 2.637 RESID 16 (L): H 7.658 7.658 8.063 -0.405 RESID 17 (I): N 120.533 120.533 117.963 2.570 RESID 17 (I): HA 4.108 4.108 4.364 -0.256 RESID 17 (I): CA 60.540 60.540 58.765 1.775 RESID 17 (I): CB 38.357 38.357 37.155 1.202 RESID 17 (I): H 8.336 8.336 7.532 0.804 RESID 18 (E): N 124.531 124.531 122.301 2.230 RESID 18 (E): HA 4.210 4.210 4.025 0.185 RESID 18 (E): CA 58.600 58.600 59.255 -0.655 RESID 18 (E): CB 31.010 31.010 29.696 1.314 RESID 18 (E): H 8.276 8.276 8.613 -0.337 RESID 19 (N): N 117.630 117.630 117.804 -0.174 RESID 19 (N): HA 4.805 4.805 4.637 0.168 RESID 19 (N): CA 53.738 53.738 54.083 -0.345 RESID 19 (N): CB 41.178 41.178 39.402 1.776 RESID 19 (N): H 7.700 7.700 7.850 -0.150 RESID 20 (D): N 127.428 127.428 119.451 7.977 RESID 20 (D): HA 4.249 4.249 4.620 -0.371 RESID 20 (D): CA 58.850 58.850 56.843 2.007 RESID 20 (D): CB 41.314 41.314 41.118 0.196 RESID 20 (D): H 8.998 8.998 8.627 0.371 RESID 21 (A): N 122.271 122.271 123.345 -1.074 RESID 21 (A): HA 4.260 4.260 4.122 0.138 RESID 21 (A): CA 56.000 56.000 55.157 0.843 RESID 21 (A): CB 18.650 18.650 18.312 0.338 RESID 21 (A): H 8.346 8.346 8.150 0.196 RESID 22 (E): N 118.716 118.716 117.970 0.746 RESID 22 (E): HA 4.114 4.114 3.954 0.160 RESID 22 (E): CA 60.360 60.360 60.056 0.304 RESID 22 (E): CB 31.772 31.772 29.072 2.700 RESID 22 (E): H 7.724 7.724 8.844 -1.120 RESID 23 (K): N 121.088 121.088 117.277 3.811 RESID 23 (K): HA 3.811 3.811 3.743 0.068 RESID 23 (K): CA 61.670 61.670 58.947 2.723 RESID 23 (K): CB 33.070 33.070 31.805 1.265 RESID 23 (K): H 7.618 7.618 7.980 -0.362 RESID 24 (D): N 119.010 119.010 120.573 -1.563 RESID 24 (D): HA 4.489 4.489 4.388 0.101 RESID 24 (D): CA 58.510 58.510 57.592 0.918 RESID 24 (D): CB 40.837 40.837 40.753 0.084 RESID 24 (D): H 8.424 8.424 7.849 0.575 RESID 25 (Y): N 120.417 120.417 119.618 0.799 RESID 25 (Y): HA 4.243 4.243 4.242 0.001 RESID 25 (Y): CA 62.190 62.190 61.915 0.275 RESID 25 (Y): CB 38.499 38.499 38.612 -0.113 RESID 25 (Y): H 7.676 7.676 8.036 -0.360 RESID 26 (L): N 120.960 120.960 120.680 0.280 RESID 26 (L): HA 3.601 3.601 3.865 -0.264 RESID 26 (L): CA 59.440 59.440 59.268 0.172 RESID 26 (L): CB 42.151 42.151 41.733 0.417 RESID 26 (L): H 7.965 7.965 7.876 0.089 RESID 27 (Y): N 116.521 116.521 117.728 -1.207 RESID 27 (Y): HA 3.776 3.776 4.093 -0.317 RESID 27 (Y): CA 64.410 64.410 59.174 5.236 RESID 27 (Y): CB 38.403 38.403 36.931 1.472 RESID 27 (Y): H 8.097 8.097 8.284 -0.187 RESID 28 (D): N 123.384 123.384 120.227 3.157 RESID 28 (D): HA 4.476 4.476 4.428 0.048 RESID 28 (D): CA 58.540 58.540 57.690 0.851 RESID 28 (D): CB 41.394 41.394 40.185 1.209 RESID 28 (D): H 8.355 8.355 7.946 0.409 RESID 29 (V): N 121.272 121.272 120.987 0.285 RESID 29 (V): HA 3.713 3.713 3.612 0.101 RESID 29 (V): CA 66.650 66.650 67.087 -0.437 RESID 29 (V): CB 31.918 31.918 31.912 0.006 RESID 29 (V): H 8.252 8.252 7.837 0.415 RESID 30 (L): N 122.443 122.443 119.663 2.780 RESID 30 (L): HA 4.043 4.043 4.038 0.005 RESID 30 (L): CA 58.880 58.880 58.309 0.571 RESID 30 (L): CB 42.281 42.281 41.437 0.844 RESID 30 (L): H 7.987 7.987 8.103 -0.116 RESID 31 (R): N 122.386 122.386 118.326 4.060 RESID 31 (R): HA 4.016 4.016 4.087 -0.071 RESID 31 (R): CA 60.380 60.380 58.511 1.869 RESID 31 (R): CB 30.400 30.400 29.739 0.661 RESID 31 (R): H 8.637 8.637 8.192 0.445 RESID 32 (M): N 120.006 120.006 119.023 0.983 RESID 32 (M): HA 4.359 4.359 4.222 0.137 RESID 32 (M): CA 58.490 58.490 58.777 -0.287 RESID 32 (M): CB 31.677 31.677 32.042 -0.365 RESID 32 (M): H 8.327 8.327 8.223 0.104 RESID 33 (Y): N 123.220 123.220 120.813 2.407 RESID 33 (Y): HA 4.724 4.724 4.363 0.361 RESID 33 (Y): CA 61.000 61.000 60.497 0.503 RESID 33 (Y): CB 39.687 39.687 37.785 1.902 RESID 33 (Y): H 8.054 8.054 8.491 -0.437 RESID 34 (H): N 120.860 120.860 117.244 3.616 RESID 34 (H): HA 3.776 3.776 4.068 -0.292 RESID 34 (H): CA 60.710 60.710 59.093 1.617 RESID 34 (H): CB 31.392 31.392 30.373 1.019 RESID 34 (H): H 8.548 8.548 7.956 0.592 RESID 35 (Q): N 113.582 113.582 118.674 -5.092 RESID 35 (Q): HA 4.000 4.000 4.186 -0.186 RESID 35 (Q): CA 58.680 58.680 58.514 0.167 RESID 35 (Q): CB 30.550 30.550 29.349 1.201 RESID 35 (Q): H 7.542 7.542 8.411 -0.869 RESID 36 (T): N 111.117 111.117 111.563 -0.446 RESID 36 (T): HA 4.214 4.214 4.194 0.020 RESID 36 (T): CA 63.980 63.980 63.474 0.506 RESID 36 (T): CB 71.670 71.670 69.697 1.973 RESID 36 (T): H 8.569 8.569 8.405 0.164 RESID 37 (M): N 120.444 120.444 117.795 2.649 RESID 37 (M): HA 3.740 3.740 4.198 -0.458 RESID 37 (M): CA 56.430 56.430 56.703 -0.273 RESID 37 (M): CB 31.399 31.399 30.549 0.850 RESID 37 (M): H 9.542 9.542 7.384 2.158 RESID 38 (D): N 117.020 117.020 120.642 -3.622 RESID 38 (D): HA 4.944 4.944 4.893 0.051 RESID 38 (D): CA 53.476 53.476 53.542 -0.066 RESID 38 (D): CB 42.040 42.040 42.803 -0.763 RESID 38 (D): H 7.456 7.456 7.758 -0.302 RESID 39 (V): N 128.507 128.507 125.999 2.508 RESID 39 (V): HA 3.831 3.831 3.716 0.115 RESID 39 (V): CA 64.840 64.840 64.423 0.417 RESID 39 (V): CB 32.700 32.700 31.774 0.926 RESID 39 (V): H 8.425 8.425 8.790 -0.365 RESID 40 (A): N 125.621 125.621 122.916 2.705 RESID 40 (A): HA 3.987 3.987 4.175 -0.188 RESID 40 (A): CA 55.860 55.860 55.435 0.425 RESID 40 (A): CB 18.470 18.470 18.308 0.162 RESID 40 (A): H 7.998 7.998 8.090 -0.092 RESID 41 (V): N 122.132 122.132 119.216 2.916 RESID 41 (V): HA 3.571 3.571 3.798 -0.227 RESID 41 (V): CA 66.680 66.680 65.226 1.454 RESID 41 (V): CB 32.702 32.702 31.456 1.246 RESID 41 (V): H 7.663 7.663 7.710 -0.047 RESID 42 (L): N 120.190 120.190 118.331 1.859 RESID 42 (L): HA 4.260 4.260 4.155 0.105 RESID 42 (L): CA 58.990 58.990 58.420 0.570 RESID 42 (L): CB 40.705 40.705 40.833 -0.128 RESID 42 (L): H 7.361 7.361 7.279 0.082 RESID 43 (V): N 116.802 116.802 119.492 -2.690 RESID 43 (V): HA 3.417 3.417 3.538 -0.121 RESID 43 (V): CA 68.780 68.780 67.001 1.780 RESID 43 (V): CB 31.980 31.980 30.872 1.109 RESID 43 (V): H 8.062 8.062 7.787 0.275 RESID 44 (G): N 106.242 106.242 108.297 -2.055 RESID 44 (G): CA 48.316 48.316 47.280 1.036 RESID 44 (G): H 7.901 7.901 7.857 0.044 RESID 45 (D): N 123.359 123.359 123.463 -0.104 RESID 45 (D): HA 4.665 4.665 4.568 0.097 RESID 45 (D): CA 57.760 57.760 57.323 0.437 RESID 45 (D): CB 40.868 40.868 40.435 0.433 RESID 45 (D): H 8.680 8.680 7.821 0.859 RESID 46 (L): N 123.201 123.201 120.267 2.934 RESID 46 (L): HA 4.066 4.066 3.940 0.126 RESID 46 (L): CA 58.120 58.120 58.067 0.053 RESID 46 (L): CB 42.999 42.999 41.836 1.163 RESID 46 (L): H 9.018 9.018 8.617 0.401 RESID 47 (K): N 119.196 119.196 119.212 -0.016 RESID 47 (K): HA 3.970 3.970 4.137 -0.167 RESID 47 (K): CA 60.290 60.290 59.251 1.039 RESID 47 (K): CB 33.141 33.141 32.029 1.111 RESID 47 (K): H 8.017 8.017 7.833 0.184 RESID 48 (L): N 116.358 116.358 119.842 -3.484 RESID 48 (L): HA 4.161 4.161 4.088 0.073 RESID 48 (L): CA 57.670 57.670 57.657 0.013 RESID 48 (L): CB 42.160 42.160 42.554 -0.394 RESID 48 (L): H 7.143 7.143 7.663 -0.520 RESID 49 (V): N 112.662 112.662 115.707 -3.045 RESID 49 (V): HA 4.473 4.473 4.147 0.326 RESID 49 (V): CA 62.060 62.060 63.204 -1.144 RESID 49 (V): CB 35.166 35.166 33.077 2.089 RESID 49 (V): H 7.266 7.266 7.750 -0.484 RESID 50 (I): N 124.631 124.631 119.377 5.254 RESID 50 (I): HA 3.845 3.845 4.337 -0.492 RESID 50 (I): CA 61.590 61.590 60.565 1.025 RESID 50 (I): CB 35.161 35.161 39.187 -4.026 RESID 50 (I): H 8.475 8.475 7.616 0.859 RESID 51 (N): N 119.027 119.027 118.861 0.166 RESID 51 (N): HA 4.707 4.707 4.546 0.161 RESID 51 (N): CA 53.448 53.448 53.120 0.328 RESID 51 (N): CB 38.961 38.961 38.143 0.818 RESID 51 (N): H 7.347 7.347 8.057 -0.710 RESID 52 (E): N 115.889 115.889 118.951 -3.062 RESID 52 (E): HA 4.888 4.888 4.752 0.136 RESID 52 (E): CA 54.785 54.785 53.012 1.773 RESID 52 (E): CB 31.020 31.020 30.498 0.522 RESID 52 (E): H 7.438 7.438 7.279 0.159 RESID 53 (P): HA 4.210 4.210 4.158 0.052 RESID 53 (P): CA 66.960 66.960 66.145 0.815 RESID 53 (P): CB 32.948 32.948 31.794 1.153 RESID 54 (S): N 113.711 113.711 111.362 2.349 RESID 54 (S): HA 4.173 4.173 4.314 -0.141 RESID 54 (S): CA 61.650 61.650 60.341 1.309 RESID 54 (S): CB 62.930 62.930 63.380 -0.450 RESID 54 (S): H 8.946 8.946 8.285 0.661 RESID 55 (R): N 116.455 116.455 120.617 -4.162 RESID 55 (R): HA 4.404 4.404 4.328 0.076 RESID 55 (R): CA 57.310 57.310 57.251 0.059 RESID 55 (R): CB 33.612 33.612 30.606 3.006 RESID 55 (R): H 7.759 7.759 7.839 -0.080 RESID 56 (L): N 121.468 121.468 123.008 -1.540 RESID 56 (L): HA 4.135 4.135 4.085 0.050 RESID 56 (L): CA 59.900 59.900 60.228 -0.328 RESID 56 (L): CB 40.997 40.997 39.160 1.837 RESID 56 (L): H 7.472 7.472 8.609 -1.137 RESID 57 (P): HA 4.696 4.696 4.174 0.522 RESID 57 (P): CA 66.180 66.180 66.084 0.096 RESID 57 (P): CB 32.390 32.390 31.092 1.298 RESID 58 (L): N 119.923 119.923 118.227 1.696 RESID 58 (L): HA 4.050 4.050 4.005 0.045 RESID 58 (L): CA 58.320 58.320 58.098 0.222 RESID 58 (L): CB 42.028 42.028 41.899 0.129 RESID 58 (L): H 8.734 8.734 7.834 0.900 RESID 59 (F): N 116.632 116.632 119.378 -2.746 RESID 59 (F): HA 4.479 4.479 4.325 0.154 RESID 59 (F): CA 63.080 63.080 61.361 1.719 RESID 59 (F): CB 38.852 38.852 38.863 -0.011 RESID 59 (F): H 8.312 8.312 9.051 -0.739 RESID 60 (D): N 120.603 120.603 119.184 1.419 RESID 60 (D): HA 4.671 4.671 4.521 0.150 RESID 60 (D): CA 57.870 57.870 57.518 0.352 RESID 60 (D): CB 41.541 41.541 40.678 0.863 RESID 60 (D): H 7.462 7.462 7.764 -0.302 RESID 61 (A): N 122.470 122.470 123.263 -0.793 RESID 61 (A): HA 4.261 4.261 4.010 0.251 RESID 61 (A): CA 54.546 54.546 54.540 0.006 RESID 61 (A): CB 18.880 18.880 18.303 0.577 RESID 61 (A): H 7.664 7.664 7.881 -0.217 RESID 62 (I): N 115.525 115.525 118.313 -2.788 RESID 62 (I): HA 3.682 3.682 3.106 0.576 RESID 62 (I): CA 63.420 63.420 63.514 -0.094 RESID 62 (I): CB 40.155 40.155 37.857 2.298 RESID 62 (I): H 7.653 7.653 7.356 0.297 RESID 63 (R): N 121.016 121.016 120.495 0.521 RESID 63 (R): HA 3.474 3.474 3.469 0.005 RESID 63 (R): CA 62.370 62.370 61.277 1.093 RESID 63 (R): H 6.917 6.917 7.334 -0.417 RESID 64 (P): HA 4.311 4.311 4.150 0.161 RESID 64 (P): CA 65.740 65.740 65.533 0.207 RESID 64 (P): CB 32.187 32.187 31.017 1.170 RESID 65 (L): N 114.713 114.713 115.121 -0.408 RESID 65 (L): HA 3.920 3.920 4.030 -0.110 RESID 65 (L): CA 55.660 55.660 56.169 -0.508 RESID 65 (L): CB 42.108 42.108 41.800 0.308 RESID 65 (L): H 8.074 8.074 7.344 0.730 RESID 66 (I): N 120.129 120.129 119.040 1.089 RESID 66 (I): HA 4.305 4.305 4.024 0.281 RESID 66 (I): CA 56.760 56.760 62.134 -5.374 RESID 66 (I): CB 36.644 36.644 37.436 -0.792 RESID 66 (I): H 7.398 7.398 7.462 -0.064 RESID 67 (P): HA 4.305 4.305 4.337 -0.032 RESID 67 (P): CA 63.640 63.640 62.692 0.948 RESID 67 (P): CB 33.289 33.289 32.382 0.907 RESID 68 (L): N 124.673 124.673 122.085 2.588 RESID 68 (L): HA 3.850 3.850 3.918 -0.068 RESID 68 (L): CA 59.620 59.620 59.277 0.343 RESID 68 (L): CB 42.467 42.467 41.723 0.744 RESID 68 (L): H 8.471 8.471 8.364 0.107 RESID 69 (K): N 115.247 115.247 118.394 -3.147 RESID 69 (K): HA 4.169 4.169 4.055 0.114 RESID 69 (K): CA 59.020 59.020 59.266 -0.246 RESID 69 (K): CB 32.506 32.506 31.875 0.631 RESID 69 (K): H 8.536 8.536 8.443 0.093 RESID 70 (H): N 118.849 118.849 117.776 1.073 RESID 70 (H): HA 5.225 5.225 4.395 0.830 RESID 70 (H): CA 54.889 54.889 58.129 -3.240 RESID 70 (H): CB 35.038 35.038 29.404 5.634 RESID 70 (H): H 8.060 8.060 8.436 -0.376 RESID 71 (Q): N 122.130 122.130 119.982 2.148 RESID 71 (Q): HA 3.699 3.699 4.103 -0.404 RESID 71 (Q): CA 61.690 61.690 59.685 2.005 RESID 71 (Q): CB 29.250 29.250 28.848 0.402 RESID 71 (Q): H 7.732 7.732 8.463 -0.731 RESID 72 (V): N 119.182 119.182 120.004 -0.822 RESID 72 (V): HA 3.808 3.808 3.728 0.080 RESID 72 (V): CA 67.220 67.220 65.882 1.338 RESID 72 (V): CB 31.814 31.814 31.794 0.019 RESID 72 (V): H 8.203 8.203 7.914 0.289 RESID 73 (E): N 121.878 121.878 120.199 1.679 RESID 73 (E): HA 3.978 3.978 4.232 -0.254 RESID 73 (E): CA 60.100 60.100 59.269 0.831 RESID 73 (E): CB 30.660 30.660 29.431 1.229 RESID 73 (E): H 8.136 8.136 7.843 0.293 RESID 74 (Y): N 119.780 119.780 120.494 -0.714 RESID 74 (Y): HA 3.677 3.677 4.071 -0.394 RESID 74 (Y): CA 63.310 63.310 61.686 1.624 RESID 74 (Y): CB 40.020 40.020 38.595 1.425 RESID 74 (Y): H 8.491 8.491 8.414 0.077 RESID 75 (D): N 120.231 120.231 119.586 0.645 RESID 75 (D): HA 4.143 4.143 4.347 -0.204 RESID 75 (D): CA 57.560 57.560 58.019 -0.459 RESID 75 (D): CB 40.578 40.578 40.781 -0.203 RESID 75 (D): H 8.566 8.566 8.709 -0.143 RESID 76 (Q): N 118.324 118.324 119.438 -1.114 RESID 76 (Q): HA 4.056 4.056 3.998 0.058 RESID 76 (Q): CA 58.430 58.430 58.762 -0.332 RESID 76 (Q): CB 29.430 29.430 28.953 0.477 RESID 76 (Q): H 7.844 7.844 7.604 0.240 RESID 77 (L): N 117.932 117.932 116.230 1.702 RESID 77 (L): HA 4.197 4.197 4.043 0.154 RESID 77 (L): CA 55.910 55.910 56.317 -0.407 RESID 77 (L): CB 45.404 45.404 42.206 3.198 RESID 77 (L): H 7.665 7.665 7.536 0.129 RESID 78 (T): N 110.323 110.323 110.432 -0.109 RESID 78 (T): HA 3.709 3.709 4.472 -0.763 RESID 78 (T): CA 59.750 59.750 59.283 0.466 RESID 78 (T): CB 69.110 69.110 70.262 -1.152 RESID 78 (T): H 7.130 7.130 7.386 -0.256 RESID 79 (P): HA 4.246 4.246 4.290 -0.044 RESID 79 (P): CA 63.680 63.680 63.185 0.495 RESID 79 (P): CB 32.391 32.391 31.531 0.860 N HA C CA CB H RESID 3 (R): 1.326 -0.025 ----- 0.122 0.069 0.052 RESID 4 (K): 1.026 -0.060 ----- 0.888 1.677 -0.245 RESID 5 (V): 1.410 -0.013 ----- 0.999 0.807 0.015 RESID 6 (A): 0.264 -0.226 ----- 0.676 0.965 0.739 RESID 7 (R): 1.024 0.081 ----- 0.397 0.596 0.275 RESID 8 (E): -0.582 -0.131 ----- 0.274 0.254 -0.186 RESID 9 (F): 1.566 -0.295 ----- 2.989 1.020 -0.178 RESID 10 (R): -1.010 0.374 ----- 0.400 1.002 -0.043 RESID 11 (H): -2.320 0.206 ----- 0.159 -0.080 -0.159 RESID 12 (K): 1.393 0.008 ----- 0.361 0.630 0.031 RESID 13 (V): -1.464 -0.591 ----- 2.103 1.087 -0.159 RESID 14 (D): -1.600 -0.092 ----- 0.133 0.383 0.469 RESID 15 (F): -1.744 0.124 ----- -0.334 1.359 -0.039 RESID 16 (L): -0.647 0.262 ----- 0.751 2.637 -0.405 RESID 17 (I): 2.570 -0.256 ----- 1.775 1.202 0.804 RESID 18 (E): 2.230 0.185 ----- -0.655 1.314 -0.337 RESID 19 (N): -0.174 0.168 ----- -0.345 1.776 -0.150 RESID 20 (D): 7.977 -0.371 ----- 2.007 0.196 0.371 RESID 21 (A): -1.074 0.138 ----- 0.843 0.338 0.196 RESID 22 (E): 0.746 0.160 ----- 0.304 2.700 -1.120 RESID 23 (K): 3.811 0.068 ----- 2.723 1.265 -0.362 RESID 24 (D): -1.563 0.101 ----- 0.918 0.084 0.575 RESID 25 (Y): 0.799 0.001 ----- 0.275 -0.113 -0.360 RESID 26 (L): 0.280 -0.264 ----- 0.172 0.417 0.089 RESID 27 (Y): -1.207 -0.317 ----- 5.236 1.472 -0.187 RESID 28 (D): 3.157 0.048 ----- 0.851 1.209 0.409 RESID 29 (V): 0.285 0.101 ----- -0.437 0.006 0.415 RESID 30 (L): 2.780 0.005 ----- 0.571 0.844 -0.116 RESID 31 (R): 4.060 -0.071 ----- 1.869 0.661 0.445 RESID 32 (M): 0.983 0.137 ----- -0.287 -0.365 0.104 RESID 33 (Y): 2.407 0.361 ----- 0.503 1.902 -0.437 RESID 34 (H): 3.616 -0.292 ----- 1.617 1.019 0.592 RESID 35 (Q): -5.092 -0.186 ----- 0.167 1.201 -0.869 RESID 36 (T): -0.446 0.020 ----- 0.506 1.973 0.164 RESID 37 (M): 2.649 -0.458 ----- -0.273 0.850 2.158 RESID 38 (D): -3.622 0.051 ----- -0.066 -0.763 -0.302 RESID 39 (V): 2.508 0.115 ----- 0.417 0.926 -0.365 RESID 40 (A): 2.705 -0.188 ----- 0.425 0.162 -0.092 RESID 41 (V): 2.916 -0.227 ----- 1.454 1.246 -0.047 RESID 42 (L): 1.859 0.105 ----- 0.570 -0.128 0.082 RESID 43 (V): -2.690 -0.121 ----- 1.780 1.109 0.275 RESID 44 (G): -2.055 ----- ----- 1.036 ----- 0.044 RESID 45 (D): -0.104 0.097 ----- 0.437 0.433 0.859 RESID 46 (L): 2.934 0.126 ----- 0.053 1.163 0.401 RESID 47 (K): -0.016 -0.167 ----- 1.039 1.111 0.184 RESID 48 (L): -3.484 0.073 ----- 0.013 -0.394 -0.520 RESID 49 (V): -3.045 0.326 ----- -1.144 2.089 -0.484 RESID 50 (I): 5.254 -0.492 ----- 1.025 -4.026 0.859 RESID 51 (N): 0.166 0.161 ----- 0.328 0.818 -0.710 RESID 52 (E): -3.062 0.136 ----- 1.773 0.522 0.159 RESID 53 (P): ----- 0.052 ----- 0.815 1.153 ----- RESID 54 (S): 2.349 -0.141 ----- 1.309 -0.450 0.661 RESID 55 (R): -4.162 0.076 ----- 0.059 3.006 -0.080 RESID 56 (L): -1.540 0.050 ----- -0.328 1.837 -1.137 RESID 57 (P): ----- 0.522 ----- 0.096 1.298 ----- RESID 58 (L): 1.696 0.045 ----- 0.222 0.129 0.900 RESID 59 (F): -2.746 0.154 ----- 1.719 -0.011 -0.739 RESID 60 (D): 1.419 0.150 ----- 0.352 0.863 -0.302 RESID 61 (A): -0.793 0.251 ----- 0.006 0.577 -0.217 RESID 62 (I): -2.788 0.576 ----- -0.094 2.298 0.297 RESID 63 (R): 0.521 0.005 ----- 1.093 ----- -0.417 RESID 64 (P): ----- 0.161 ----- 0.207 1.170 ----- RESID 65 (L): -0.408 -0.110 ----- -0.508 0.308 0.730 RESID 66 (I): 1.089 0.281 ----- -5.374 -0.792 -0.064 RESID 67 (P): ----- -0.032 ----- 0.948 0.907 ----- RESID 68 (L): 2.588 -0.068 ----- 0.343 0.744 0.107 RESID 69 (K): -3.147 0.114 ----- -0.246 0.631 0.093 RESID 70 (H): 1.073 0.830 ----- -3.240 5.634 -0.376 RESID 71 (Q): 2.148 -0.404 ----- 2.005 0.402 -0.731 RESID 72 (V): -0.822 0.080 ----- 1.338 0.019 0.289 RESID 73 (E): 1.679 -0.254 ----- 0.831 1.229 0.293 RESID 74 (Y): -0.714 -0.394 ----- 1.624 1.425 0.077 RESID 75 (D): 0.645 -0.204 ----- -0.459 -0.203 -0.143 RESID 76 (Q): -1.114 0.058 ----- -0.332 0.477 0.240 RESID 77 (L): 1.702 0.154 ----- -0.407 3.198 0.129 RESID 78 (T): -0.109 -0.763 ----- 0.466 -1.152 -0.256 RESID 79 (P): ----- -0.044 ----- 0.495 0.860 ----- DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 72 Average Difference: -0.365 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 79 Average Difference: -0.001 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 78 Average Difference: -0.542 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 76 Average Difference: -0.827 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 72 Average Difference: -0.031 +/- 0.512 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.887 -0.357 RESID 2 (D): CA 55.590 55.590 53.478 2.112 RESID 2 (D): CB 41.693 41.693 43.003 -1.310 RESID 3 (R): N 121.498 121.498 120.774 0.724 RESID 3 (R): HA 4.241 4.241 4.166 0.075 RESID 3 (R): CA 57.670 57.670 58.690 -1.020 RESID 3 (R): CB 30.510 30.510 30.647 -0.137 RESID 3 (R): H 8.382 8.382 8.496 -0.114 RESID 4 (K): N 122.257 122.257 119.394 2.863 RESID 4 (K): HA 4.058 4.058 4.127 -0.069 RESID 4 (K): CA 59.710 59.710 59.247 0.463 RESID 4 (K): CB 33.276 33.276 31.976 1.300 RESID 4 (K): H 8.226 8.226 8.367 -0.141 RESID 5 (V): N 120.494 120.494 118.781 1.713 RESID 5 (V): HA 3.721 3.721 3.806 -0.085 RESID 5 (V): CA 66.650 66.650 65.999 0.651 RESID 5 (V): CB 32.074 32.074 31.207 0.867 RESID 5 (V): H 8.109 8.109 7.945 0.164 RESID 6 (A): N 123.149 123.149 122.855 0.294 RESID 6 (A): HA 4.035 4.035 4.294 -0.259 RESID 6 (A): CA 55.890 55.890 55.302 0.588 RESID 6 (A): CB 19.260 19.260 18.383 0.878 RESID 6 (A): H 8.374 8.374 7.454 0.920 RESID 7 (R): N 119.587 119.587 118.530 1.057 RESID 7 (R): HA 4.001 4.001 3.913 0.088 RESID 7 (R): CA 59.770 59.770 59.496 0.274 RESID 7 (R): CB 30.770 30.770 30.106 0.664 RESID 7 (R): H 7.992 7.992 7.775 0.217 RESID 8 (E): N 119.745 119.745 120.463 -0.718 RESID 8 (E): HA 4.058 4.058 4.161 -0.103 RESID 8 (E): CA 59.770 59.770 59.488 0.282 RESID 8 (E): CB 29.950 29.950 29.711 0.239 RESID 8 (E): H 8.165 8.165 8.000 0.165 RESID 9 (F): N 121.436 121.436 119.814 1.622 RESID 9 (F): HA 4.127 4.127 4.388 -0.261 RESID 9 (F): CA 63.020 63.020 60.046 2.974 RESID 9 (F): CB 39.623 39.623 38.577 1.046 RESID 9 (F): H 8.180 8.180 8.130 0.050 RESID 10 (R): N 119.028 119.028 119.876 -0.848 RESID 10 (R): HA 3.861 3.861 3.366 0.495 RESID 10 (R): CA 59.580 59.580 59.337 0.243 RESID 10 (R): CB 30.320 30.320 29.433 0.887 RESID 10 (R): H 7.910 7.910 7.975 -0.065 RESID 11 (H): N 116.563 116.563 118.579 -2.016 RESID 11 (H): HA 4.456 4.456 4.246 0.210 RESID 11 (H): CA 59.180 59.180 59.045 0.135 RESID 11 (H): CB 30.030 30.030 29.933 0.097 RESID 11 (H): H 8.001 8.001 8.214 -0.213 RESID 12 (K): N 120.773 120.773 118.750 2.023 RESID 12 (K): HA 4.008 4.008 4.051 -0.043 RESID 12 (K): CA 59.980 59.980 59.691 0.288 RESID 12 (K): CB 32.693 32.693 32.348 0.345 RESID 12 (K): H 7.796 7.796 7.696 0.100 RESID 13 (V): N 120.125 120.125 119.887 0.238 RESID 13 (V): HA 3.111 3.111 3.734 -0.623 RESID 13 (V): CA 68.180 68.180 66.264 1.916 RESID 13 (V): CB 32.140 32.140 31.414 0.726 RESID 13 (V): H 7.821 7.821 7.838 -0.017 RESID 14 (D): N 117.462 117.462 119.569 -2.107 RESID 14 (D): HA 4.262 4.262 4.350 -0.088 RESID 14 (D): CA 57.400 57.400 56.965 0.435 RESID 14 (D): CB 41.314 41.314 40.806 0.508 RESID 14 (D): H 8.276 8.276 7.822 0.454 RESID 15 (F): N 117.914 117.914 118.501 -0.587 RESID 15 (F): HA 4.362 4.362 4.307 0.055 RESID 15 (F): CA 60.190 60.190 60.389 -0.199 RESID 15 (F): CB 40.698 40.698 39.555 1.143 RESID 15 (F): H 7.664 7.664 7.858 -0.194 RESID 16 (L): N 116.737 116.737 116.600 0.137 RESID 16 (L): HA 4.234 4.234 4.275 -0.041 RESID 16 (L): CA 56.420 56.420 54.278 2.142 RESID 16 (L): CB 45.078 45.078 42.365 2.713 RESID 16 (L): H 7.658 7.658 7.686 -0.028 RESID 17 (I): N 120.533 120.533 117.276 3.257 RESID 17 (I): HA 4.108 4.108 4.325 -0.217 RESID 17 (I): CA 60.540 60.540 59.096 1.444 RESID 17 (I): CB 38.357 38.357 37.348 1.009 RESID 17 (I): H 8.336 8.336 7.160 1.176 RESID 18 (E): N 124.531 124.531 122.381 2.150 RESID 18 (E): HA 4.210 4.210 4.083 0.127 RESID 18 (E): CA 58.600 58.600 58.571 0.029 RESID 18 (E): CB 31.010 31.010 29.715 1.296 RESID 18 (E): H 8.276 8.276 8.532 -0.256 RESID 19 (N): N 117.630 117.630 117.249 0.381 RESID 19 (N): HA 4.805 4.805 4.652 0.153 RESID 19 (N): CA 53.738 53.738 53.214 0.524 RESID 19 (N): CB 41.178 41.178 39.818 1.360 RESID 19 (N): H 7.700 7.700 7.966 -0.266 RESID 20 (D): N 127.428 127.428 122.305 5.123 RESID 20 (D): HA 4.249 4.249 4.505 -0.256 RESID 20 (D): CA 58.850 58.850 56.626 2.224 RESID 20 (D): CB 41.314 41.314 40.687 0.627 RESID 20 (D): H 8.998 8.998 8.656 0.342 RESID 21 (A): N 122.271 122.271 122.689 -0.418 RESID 21 (A): HA 4.260 4.260 4.039 0.221 RESID 21 (A): CA 56.000 56.000 55.192 0.808 RESID 21 (A): CB 18.650 18.650 18.207 0.443 RESID 21 (A): H 8.346 8.346 8.160 0.186 RESID 22 (E): N 118.716 118.716 118.665 0.051 RESID 22 (E): HA 4.114 4.114 3.937 0.177 RESID 22 (E): CA 60.360 60.360 59.549 0.811 RESID 22 (E): CB 31.772 31.772 29.002 2.770 RESID 22 (E): H 7.724 7.724 8.664 -0.940 RESID 23 (K): N 121.088 121.088 117.464 3.624 RESID 23 (K): HA 3.811 3.811 3.820 -0.009 RESID 23 (K): CA 61.670 61.670 58.873 2.797 RESID 23 (K): CB 33.070 33.070 32.010 1.060 RESID 23 (K): H 7.618 7.618 7.731 -0.113 RESID 24 (D): N 119.010 119.010 120.513 -1.503 RESID 24 (D): HA 4.489 4.489 4.308 0.181 RESID 24 (D): CA 58.510 58.510 57.424 1.086 RESID 24 (D): CB 40.837 40.837 40.834 0.003 RESID 24 (D): H 8.424 8.424 7.604 0.820 RESID 25 (Y): N 120.417 120.417 119.880 0.537 RESID 25 (Y): HA 4.243 4.243 4.132 0.111 RESID 25 (Y): CA 62.190 62.190 61.193 0.997 RESID 25 (Y): CB 38.499 38.499 38.455 0.044 RESID 25 (Y): H 7.676 7.676 8.352 -0.676 RESID 26 (L): N 120.960 120.960 119.900 1.060 RESID 26 (L): HA 3.601 3.601 3.872 -0.271 RESID 26 (L): CA 59.440 59.440 58.728 0.712 RESID 26 (L): CB 42.151 42.151 41.466 0.685 RESID 26 (L): H 7.965 7.965 7.855 0.110 RESID 27 (Y): N 116.521 116.521 117.813 -1.292 RESID 27 (Y): HA 3.776 3.776 4.110 -0.334 RESID 27 (Y): CA 64.410 64.410 59.066 5.344 RESID 27 (Y): CB 38.403 38.403 36.982 1.421 RESID 27 (Y): H 8.097 8.097 7.726 0.371 RESID 28 (D): N 123.384 123.384 119.654 3.730 RESID 28 (D): HA 4.476 4.476 4.476 -0.000 RESID 28 (D): CA 58.540 58.540 57.166 1.374 RESID 28 (D): CB 41.394 41.394 40.673 0.721 RESID 28 (D): H 8.355 8.355 7.781 0.574 RESID 29 (V): N 121.272 121.272 120.524 0.748 RESID 29 (V): HA 3.713 3.713 3.483 0.230 RESID 29 (V): CA 66.650 66.650 67.291 -0.641 RESID 29 (V): CB 31.918 31.918 31.841 0.077 RESID 29 (V): H 8.252 8.252 8.015 0.237 RESID 30 (L): N 122.443 122.443 119.576 2.867 RESID 30 (L): HA 4.043 4.043 3.995 0.048 RESID 30 (L): CA 58.880 58.880 58.236 0.644 RESID 30 (L): CB 42.281 42.281 41.581 0.700 RESID 30 (L): H 7.987 7.987 8.428 -0.441 RESID 31 (R): N 122.386 122.386 118.580 3.806 RESID 31 (R): HA 4.016 4.016 4.015 0.001 RESID 31 (R): CA 60.380 60.380 59.636 0.744 RESID 31 (R): CB 30.400 30.400 30.065 0.335 RESID 31 (R): H 8.637 8.637 8.022 0.615 RESID 32 (M): N 120.006 120.006 119.135 0.871 RESID 32 (M): HA 4.359 4.359 4.175 0.184 RESID 32 (M): CA 58.490 58.490 58.067 0.423 RESID 32 (M): CB 31.677 31.677 31.630 0.047 RESID 32 (M): H 8.327 8.327 7.901 0.426 RESID 33 (Y): N 123.220 123.220 120.580 2.640 RESID 33 (Y): HA 4.724 4.724 4.150 0.574 RESID 33 (Y): CA 61.000 61.000 61.000 0.000 RESID 33 (Y): CB 39.687 39.687 37.893 1.794 RESID 33 (Y): H 8.054 8.054 8.118 -0.064 RESID 34 (H): N 120.860 120.860 117.669 3.191 RESID 34 (H): HA 3.776 3.776 4.179 -0.403 RESID 34 (H): CA 60.710 60.710 59.146 1.564 RESID 34 (H): CB 31.392 31.392 30.225 1.167 RESID 34 (H): H 8.548 8.548 8.000 0.548 RESID 35 (Q): N 113.582 113.582 118.468 -4.886 RESID 35 (Q): HA 4.000 4.000 4.197 -0.197 RESID 35 (Q): CA 58.680 58.680 58.603 0.077 RESID 35 (Q): CB 30.550 30.550 29.570 0.980 RESID 35 (Q): H 7.542 7.542 8.383 -0.841 RESID 36 (T): N 111.117 111.117 110.180 0.937 RESID 36 (T): HA 4.214 4.214 4.271 -0.057 RESID 36 (T): CA 63.980 63.980 62.770 1.210 RESID 36 (T): CB 71.670 71.670 69.966 1.704 RESID 36 (T): H 8.569 8.569 8.422 0.147 RESID 37 (M): N 120.444 120.444 118.747 1.697 RESID 37 (M): HA 3.740 3.740 4.065 -0.325 RESID 37 (M): CA 56.430 56.430 56.056 0.374 RESID 37 (M): CB 31.399 31.399 30.526 0.873 RESID 37 (M): H 9.542 9.542 7.553 1.989 RESID 38 (D): N 117.020 117.020 120.092 -3.072 RESID 38 (D): HA 4.944 4.944 4.871 0.073 RESID 38 (D): CA 53.476 53.476 52.743 0.733 RESID 38 (D): CB 42.040 42.040 42.806 -0.766 RESID 38 (D): H 7.456 7.456 7.851 -0.395 RESID 39 (V): N 128.507 128.507 125.615 2.892 RESID 39 (V): HA 3.831 3.831 3.908 -0.077 RESID 39 (V): CA 64.840 64.840 64.559 0.281 RESID 39 (V): CB 32.700 32.700 31.547 1.153 RESID 39 (V): H 8.425 8.425 8.688 -0.263 RESID 40 (A): N 125.621 125.621 122.379 3.242 RESID 40 (A): HA 3.987 3.987 4.095 -0.108 RESID 40 (A): CA 55.860 55.860 55.384 0.476 RESID 40 (A): CB 18.470 18.470 18.407 0.063 RESID 40 (A): H 7.998 7.998 8.282 -0.284 RESID 41 (V): N 122.132 122.132 118.431 3.701 RESID 41 (V): HA 3.571 3.571 3.783 -0.212 RESID 41 (V): CA 66.680 66.680 65.497 1.183 RESID 41 (V): CB 32.702 32.702 31.091 1.611 RESID 41 (V): H 7.663 7.663 7.511 0.152 RESID 42 (L): N 120.190 120.190 120.389 -0.199 RESID 42 (L): HA 4.260 4.260 3.919 0.341 RESID 42 (L): CA 58.990 58.990 58.135 0.855 RESID 42 (L): CB 40.705 40.705 41.681 -0.976 RESID 42 (L): H 7.361 7.361 7.362 -0.001 RESID 43 (V): N 116.802 116.802 117.578 -0.776 RESID 43 (V): HA 3.417 3.417 3.591 -0.174 RESID 43 (V): CA 68.780 68.780 66.633 2.147 RESID 43 (V): CB 31.980 31.980 30.765 1.214 RESID 43 (V): H 8.062 8.062 7.724 0.338 RESID 44 (G): N 106.242 106.242 108.244 -2.002 RESID 44 (G): CA 48.316 48.316 47.333 0.983 RESID 44 (G): H 7.901 7.901 7.964 -0.063 RESID 45 (D): N 123.359 123.359 123.535 -0.176 RESID 45 (D): HA 4.665 4.665 4.547 0.118 RESID 45 (D): CA 57.760 57.760 57.688 0.072 RESID 45 (D): CB 40.868 40.868 40.373 0.494 RESID 45 (D): H 8.680 8.680 7.800 0.880 RESID 46 (L): N 123.201 123.201 120.526 2.675 RESID 46 (L): HA 4.066 4.066 3.875 0.191 RESID 46 (L): CA 58.120 58.120 57.992 0.127 RESID 46 (L): CB 42.999 42.999 41.900 1.099 RESID 46 (L): H 9.018 9.018 8.599 0.419 RESID 47 (K): N 119.196 119.196 118.992 0.204 RESID 47 (K): HA 3.970 3.970 4.117 -0.147 RESID 47 (K): CA 60.290 60.290 59.761 0.529 RESID 47 (K): CB 33.141 33.141 32.194 0.947 RESID 47 (K): H 8.017 8.017 7.753 0.264 RESID 48 (L): N 116.358 116.358 120.201 -3.843 RESID 48 (L): HA 4.161 4.161 4.096 0.065 RESID 48 (L): CA 57.670 57.670 57.960 -0.290 RESID 48 (L): CB 42.160 42.160 42.433 -0.273 RESID 48 (L): H 7.143 7.143 7.606 -0.463 RESID 49 (V): N 112.662 112.662 114.601 -1.939 RESID 49 (V): HA 4.473 4.473 4.149 0.324 RESID 49 (V): CA 62.060 62.060 62.410 -0.350 RESID 49 (V): CB 35.166 35.166 32.676 2.490 RESID 49 (V): H 7.266 7.266 7.622 -0.356 RESID 50 (I): N 124.631 124.631 117.925 6.706 RESID 50 (I): HA 3.845 3.845 4.465 -0.620 RESID 50 (I): CA 61.590 61.590 60.358 1.232 RESID 50 (I): CB 35.161 35.161 38.947 -3.786 RESID 50 (I): H 8.475 8.475 7.653 0.822 RESID 51 (N): N 119.027 119.027 118.858 0.169 RESID 51 (N): HA 4.707 4.707 4.614 0.093 RESID 51 (N): CA 53.448 53.448 53.241 0.207 RESID 51 (N): CB 38.961 38.961 38.192 0.769 RESID 51 (N): H 7.347 7.347 8.164 -0.817 RESID 52 (E): N 115.889 115.889 118.792 -2.903 RESID 52 (E): HA 4.888 4.888 4.751 0.137 RESID 52 (E): CA 54.785 54.785 53.084 1.702 RESID 52 (E): CB 31.020 31.020 31.418 -0.398 RESID 52 (E): H 7.438 7.438 7.597 -0.159 RESID 53 (P): HA 4.210 4.210 4.245 -0.035 RESID 53 (P): CA 66.960 66.960 65.430 1.530 RESID 53 (P): CB 32.948 32.948 32.043 0.905 RESID 54 (S): N 113.711 113.711 112.345 1.366 RESID 54 (S): HA 4.173 4.173 4.344 -0.171 RESID 54 (S): CA 61.650 61.650 60.281 1.369 RESID 54 (S): CB 62.930 62.930 63.261 -0.331 RESID 54 (S): H 8.946 8.946 8.067 0.879 RESID 55 (R): N 116.455 116.455 119.388 -2.933 RESID 55 (R): HA 4.404 4.404 4.338 0.066 RESID 55 (R): CA 57.310 57.310 57.323 -0.013 RESID 55 (R): CB 33.612 33.612 30.291 3.321 RESID 55 (R): H 7.759 7.759 7.363 0.396 RESID 56 (L): N 121.468 121.468 123.232 -1.764 RESID 56 (L): HA 4.135 4.135 4.227 -0.092 RESID 56 (L): CA 59.900 59.900 60.040 -0.140 RESID 56 (L): CB 40.997 40.997 39.380 1.617 RESID 56 (L): H 7.472 7.472 8.488 -1.016 RESID 57 (P): HA 4.696 4.696 4.212 0.484 RESID 57 (P): CA 66.180 66.180 65.983 0.197 RESID 57 (P): CB 32.390 32.390 31.011 1.379 RESID 58 (L): N 119.923 119.923 118.030 1.893 RESID 58 (L): HA 4.050 4.050 4.146 -0.096 RESID 58 (L): CA 58.320 58.320 57.709 0.611 RESID 58 (L): CB 42.028 42.028 41.475 0.553 RESID 58 (L): H 8.734 8.734 7.599 1.135 RESID 59 (F): N 116.632 116.632 121.046 -4.414 RESID 59 (F): HA 4.479 4.479 4.207 0.272 RESID 59 (F): CA 63.080 63.080 62.318 0.762 RESID 59 (F): CB 38.852 38.852 39.127 -0.275 RESID 59 (F): H 8.312 8.312 8.825 -0.513 RESID 60 (D): N 120.603 120.603 118.383 2.220 RESID 60 (D): HA 4.671 4.671 4.374 0.297 RESID 60 (D): CA 57.870 57.870 57.592 0.278 RESID 60 (D): CB 41.541 41.541 40.908 0.633 RESID 60 (D): H 7.462 7.462 7.839 -0.377 RESID 61 (A): N 122.470 122.470 123.094 -0.624 RESID 61 (A): HA 4.261 4.261 3.872 0.389 RESID 61 (A): CA 54.546 54.546 54.704 -0.158 RESID 61 (A): CB 18.880 18.880 18.727 0.153 RESID 61 (A): H 7.664 7.664 7.481 0.183 RESID 62 (I): N 115.525 115.525 117.996 -2.471 RESID 62 (I): HA 3.682 3.682 2.999 0.683 RESID 62 (I): CA 63.420 63.420 63.621 -0.201 RESID 62 (I): CB 40.155 40.155 37.868 2.287 RESID 62 (I): H 7.653 7.653 7.685 -0.032 RESID 63 (R): N 121.016 121.016 119.666 1.350 RESID 63 (R): HA 3.474 3.474 3.413 0.061 RESID 63 (R): CA 62.370 62.370 61.561 0.809 RESID 63 (R): H 6.917 6.917 7.191 -0.274 RESID 64 (P): HA 4.311 4.311 4.129 0.182 RESID 64 (P): CA 65.740 65.740 65.653 0.087 RESID 64 (P): CB 32.187 32.187 31.009 1.179 RESID 65 (L): N 114.713 114.713 115.542 -0.829 RESID 65 (L): HA 3.920 3.920 4.072 -0.152 RESID 65 (L): CA 55.660 55.660 56.069 -0.409 RESID 65 (L): CB 42.108 42.108 41.875 0.233 RESID 65 (L): H 8.074 8.074 7.428 0.646 RESID 66 (I): N 120.129 120.129 118.964 1.165 RESID 66 (I): HA 4.305 4.305 4.111 0.194 RESID 66 (I): CA 56.760 56.760 61.180 -4.420 RESID 66 (I): CB 36.644 36.644 37.435 -0.791 RESID 66 (I): H 7.398 7.398 7.536 -0.138 RESID 67 (P): HA 4.305 4.305 4.320 -0.015 RESID 67 (P): CA 63.640 63.640 62.720 0.920 RESID 67 (P): CB 33.289 33.289 32.315 0.974 RESID 68 (L): N 124.673 124.673 123.540 1.133 RESID 68 (L): HA 3.850 3.850 3.980 -0.130 RESID 68 (L): CA 59.620 59.620 59.482 0.138 RESID 68 (L): CB 42.467 42.467 41.977 0.490 RESID 68 (L): H 8.471 8.471 8.346 0.125 RESID 69 (K): N 115.247 115.247 118.795 -3.548 RESID 69 (K): HA 4.169 4.169 4.068 0.101 RESID 69 (K): CA 59.020 59.020 59.582 -0.562 RESID 69 (K): CB 32.506 32.506 31.910 0.596 RESID 69 (K): H 8.536 8.536 8.483 0.053 RESID 70 (H): N 118.849 118.849 117.201 1.648 RESID 70 (H): HA 5.225 5.225 4.345 0.880 RESID 70 (H): CA 54.889 54.889 58.675 -3.786 RESID 70 (H): CB 35.038 35.038 29.762 5.276 RESID 70 (H): H 8.060 8.060 8.532 -0.472 RESID 71 (Q): N 122.130 122.130 119.334 2.796 RESID 71 (Q): HA 3.699 3.699 4.018 -0.319 RESID 71 (Q): CA 61.690 61.690 59.621 2.069 RESID 71 (Q): CB 29.250 29.250 28.762 0.488 RESID 71 (Q): H 7.732 7.732 8.451 -0.719 RESID 72 (V): N 119.182 119.182 119.944 -0.762 RESID 72 (V): HA 3.808 3.808 3.710 0.098 RESID 72 (V): CA 67.220 67.220 66.912 0.308 RESID 72 (V): CB 31.814 31.814 31.473 0.341 RESID 72 (V): H 8.203 8.203 7.752 0.451 RESID 73 (E): N 121.878 121.878 120.305 1.573 RESID 73 (E): HA 3.978 3.978 4.230 -0.252 RESID 73 (E): CA 60.100 60.100 59.178 0.922 RESID 73 (E): CB 30.660 30.660 29.829 0.831 RESID 73 (E): H 8.136 8.136 7.833 0.303 RESID 74 (Y): N 119.780 119.780 120.782 -1.002 RESID 74 (Y): HA 3.677 3.677 4.115 -0.438 RESID 74 (Y): CA 63.310 63.310 61.476 1.834 RESID 74 (Y): CB 40.020 40.020 38.330 1.690 RESID 74 (Y): H 8.491 8.491 8.497 -0.006 RESID 75 (D): N 120.231 120.231 118.712 1.519 RESID 75 (D): HA 4.143 4.143 4.426 -0.283 RESID 75 (D): CA 57.560 57.560 57.692 -0.132 RESID 75 (D): CB 40.578 40.578 40.669 -0.091 RESID 75 (D): H 8.566 8.566 8.058 0.508 RESID 76 (Q): N 118.324 118.324 118.377 -0.053 RESID 76 (Q): HA 4.056 4.056 4.118 -0.062 RESID 76 (Q): CA 58.430 58.430 58.121 0.309 RESID 76 (Q): CB 29.430 29.430 28.745 0.685 RESID 76 (Q): H 7.844 7.844 7.875 -0.031 RESID 77 (L): N 117.932 117.932 116.918 1.014 RESID 77 (L): HA 4.197 4.197 4.407 -0.210 RESID 77 (L): CA 55.910 55.910 55.696 0.214 RESID 77 (L): CB 45.404 45.404 42.482 2.922 RESID 77 (L): H 7.665 7.665 7.580 0.085 RESID 78 (T): N 110.323 110.323 112.270 -1.947 RESID 78 (T): HA 3.709 3.709 4.120 -0.411 RESID 78 (T): CA 59.750 59.750 65.653 -5.903 RESID 78 (T): CB 69.110 69.110 67.646 1.464 RESID 78 (T): H 7.130 7.130 7.607 -0.477 RESID 79 (P): HA 4.246 4.246 4.243 0.003 RESID 79 (P): CA 63.680 63.680 64.432 -0.752 RESID 79 (P): CB 32.391 32.391 31.749 0.642 N HA C CA CB H RESID 3 (R): 0.724 0.075 ----- -1.020 -0.137 -0.114 RESID 4 (K): 2.863 -0.069 ----- 0.463 1.300 -0.141 RESID 5 (V): 1.713 -0.085 ----- 0.651 0.867 0.164 RESID 6 (A): 0.294 -0.259 ----- 0.588 0.878 0.920 RESID 7 (R): 1.057 0.088 ----- 0.274 0.664 0.217 RESID 8 (E): -0.718 -0.103 ----- 0.282 0.239 0.165 RESID 9 (F): 1.622 -0.261 ----- 2.974 1.046 0.050 RESID 10 (R): -0.848 0.495 ----- 0.243 0.887 -0.065 RESID 11 (H): -2.016 0.210 ----- 0.135 0.097 -0.213 RESID 12 (K): 2.023 -0.043 ----- 0.288 0.345 0.100 RESID 13 (V): 0.238 -0.623 ----- 1.916 0.726 -0.017 RESID 14 (D): -2.107 -0.088 ----- 0.435 0.508 0.454 RESID 15 (F): -0.587 0.055 ----- -0.199 1.143 -0.194 RESID 16 (L): 0.137 -0.041 ----- 2.142 2.713 -0.028 RESID 17 (I): 3.257 -0.217 ----- 1.444 1.009 1.176 RESID 18 (E): 2.150 0.127 ----- 0.029 1.296 -0.256 RESID 19 (N): 0.381 0.153 ----- 0.524 1.360 -0.266 RESID 20 (D): 5.123 -0.256 ----- 2.224 0.627 0.342 RESID 21 (A): -0.418 0.221 ----- 0.808 0.443 0.186 RESID 22 (E): 0.051 0.177 ----- 0.811 2.770 -0.940 RESID 23 (K): 3.624 -0.009 ----- 2.797 1.060 -0.113 RESID 24 (D): -1.503 0.181 ----- 1.086 0.003 0.820 RESID 25 (Y): 0.537 0.111 ----- 0.997 0.044 -0.676 RESID 26 (L): 1.060 -0.271 ----- 0.712 0.685 0.110 RESID 27 (Y): -1.292 -0.334 ----- 5.344 1.421 0.371 RESID 28 (D): 3.730 -0.000 ----- 1.374 0.721 0.574 RESID 29 (V): 0.748 0.230 ----- -0.641 0.077 0.237 RESID 30 (L): 2.867 0.048 ----- 0.644 0.700 -0.441 RESID 31 (R): 3.806 0.001 ----- 0.744 0.335 0.615 RESID 32 (M): 0.871 0.184 ----- 0.423 0.047 0.426 RESID 33 (Y): 2.640 0.574 ----- 0.000 1.794 -0.064 RESID 34 (H): 3.191 -0.403 ----- 1.564 1.167 0.548 RESID 35 (Q): -4.886 -0.197 ----- 0.077 0.980 -0.841 RESID 36 (T): 0.937 -0.057 ----- 1.210 1.704 0.147 RESID 37 (M): 1.697 -0.325 ----- 0.374 0.873 1.989 RESID 38 (D): -3.072 0.073 ----- 0.733 -0.766 -0.395 RESID 39 (V): 2.892 -0.077 ----- 0.281 1.153 -0.263 RESID 40 (A): 3.242 -0.108 ----- 0.476 0.063 -0.284 RESID 41 (V): 3.701 -0.212 ----- 1.183 1.611 0.152 RESID 42 (L): -0.199 0.341 ----- 0.855 -0.976 -0.001 RESID 43 (V): -0.776 -0.174 ----- 2.147 1.214 0.338 RESID 44 (G): -2.002 ----- ----- 0.983 ----- -0.063 RESID 45 (D): -0.176 0.118 ----- 0.072 0.494 0.880 RESID 46 (L): 2.675 0.191 ----- 0.127 1.099 0.419 RESID 47 (K): 0.204 -0.147 ----- 0.529 0.947 0.264 RESID 48 (L): -3.843 0.065 ----- -0.290 -0.273 -0.463 RESID 49 (V): -1.939 0.324 ----- -0.350 2.490 -0.356 RESID 50 (I): 6.706 -0.620 ----- 1.232 -3.786 0.822 RESID 51 (N): 0.169 0.093 ----- 0.207 0.769 -0.817 RESID 52 (E): -2.903 0.137 ----- 1.702 -0.398 -0.159 RESID 53 (P): ----- -0.035 ----- 1.530 0.905 ----- RESID 54 (S): 1.366 -0.171 ----- 1.369 -0.331 0.879 RESID 55 (R): -2.933 0.066 ----- -0.013 3.321 0.396 RESID 56 (L): -1.764 -0.092 ----- -0.140 1.617 -1.016 RESID 57 (P): ----- 0.484 ----- 0.197 1.379 ----- RESID 58 (L): 1.893 -0.096 ----- 0.611 0.553 1.135 RESID 59 (F): -4.414 0.272 ----- 0.762 -0.275 -0.513 RESID 60 (D): 2.220 0.297 ----- 0.278 0.633 -0.377 RESID 61 (A): -0.624 0.389 ----- -0.158 0.153 0.183 RESID 62 (I): -2.471 0.683 ----- -0.201 2.287 -0.032 RESID 63 (R): 1.350 0.061 ----- 0.809 ----- -0.274 RESID 64 (P): ----- 0.182 ----- 0.087 1.179 ----- RESID 65 (L): -0.829 -0.152 ----- -0.409 0.233 0.646 RESID 66 (I): 1.165 0.194 ----- -4.420 -0.791 -0.138 RESID 67 (P): ----- -0.015 ----- 0.920 0.974 ----- RESID 68 (L): 1.133 -0.130 ----- 0.138 0.490 0.125 RESID 69 (K): -3.548 0.101 ----- -0.562 0.596 0.053 RESID 70 (H): 1.648 0.880 ----- -3.786 5.276 -0.472 RESID 71 (Q): 2.796 -0.319 ----- 2.069 0.488 -0.719 RESID 72 (V): -0.762 0.098 ----- 0.308 0.341 0.451 RESID 73 (E): 1.573 -0.252 ----- 0.922 0.831 0.303 RESID 74 (Y): -1.002 -0.438 ----- 1.834 1.690 -0.006 RESID 75 (D): 1.519 -0.283 ----- -0.132 -0.091 0.508 RESID 76 (Q): -0.053 -0.062 ----- 0.309 0.685 -0.031 RESID 77 (L): 1.014 -0.210 ----- 0.214 2.922 0.085 RESID 78 (T): -1.947 -0.411 ----- -5.903 1.464 -0.477 RESID 79 (P): ----- 0.003 ----- -0.752 0.642 ----- DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 72 Average Difference: -0.486 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 79 Average Difference: -0.005 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 78 Average Difference: -0.508 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 76 Average Difference: -0.788 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 72 Average Difference: -0.084 +/- 0.527 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.932 -0.402 RESID 2 (D): CA 55.590 55.590 53.959 1.631 RESID 2 (D): CB 41.693 41.693 41.336 0.357 RESID 3 (R): N 121.498 121.498 121.011 0.487 RESID 3 (R): HA 4.241 4.241 4.228 0.013 RESID 3 (R): CA 57.670 57.670 58.310 -0.640 RESID 3 (R): CB 30.510 30.510 30.658 -0.148 RESID 3 (R): H 8.382 8.382 8.296 0.086 RESID 4 (K): N 122.257 122.257 120.135 2.122 RESID 4 (K): HA 4.058 4.058 4.121 -0.063 RESID 4 (K): CA 59.710 59.710 59.368 0.342 RESID 4 (K): CB 33.276 33.276 31.887 1.389 RESID 4 (K): H 8.226 8.226 8.486 -0.260 RESID 5 (V): N 120.494 120.494 118.023 2.471 RESID 5 (V): HA 3.721 3.721 3.851 -0.130 RESID 5 (V): CA 66.650 66.650 65.964 0.686 RESID 5 (V): CB 32.074 32.074 31.131 0.943 RESID 5 (V): H 8.109 8.109 8.069 0.040 RESID 6 (A): N 123.149 123.149 123.001 0.148 RESID 6 (A): HA 4.035 4.035 4.208 -0.173 RESID 6 (A): CA 55.890 55.890 55.138 0.752 RESID 6 (A): CB 19.260 19.260 18.373 0.887 RESID 6 (A): H 8.374 8.374 7.846 0.528 RESID 7 (R): N 119.587 119.587 118.538 1.049 RESID 7 (R): HA 4.001 4.001 3.892 0.109 RESID 7 (R): CA 59.770 59.770 59.455 0.315 RESID 7 (R): CB 30.770 30.770 30.237 0.533 RESID 7 (R): H 7.992 7.992 7.978 0.014 RESID 8 (E): N 119.745 119.745 119.935 -0.190 RESID 8 (E): HA 4.058 4.058 4.112 -0.054 RESID 8 (E): CA 59.770 59.770 59.759 0.011 RESID 8 (E): CB 29.950 29.950 29.850 0.100 RESID 8 (E): H 8.165 8.165 8.280 -0.115 RESID 9 (F): N 121.436 121.436 119.633 1.803 RESID 9 (F): HA 4.127 4.127 4.384 -0.257 RESID 9 (F): CA 63.020 63.020 59.919 3.101 RESID 9 (F): CB 39.623 39.623 38.675 0.948 RESID 9 (F): H 8.180 8.180 8.459 -0.279 RESID 10 (R): N 119.028 119.028 120.024 -0.996 RESID 10 (R): HA 3.861 3.861 3.550 0.311 RESID 10 (R): CA 59.580 59.580 59.257 0.323 RESID 10 (R): CB 30.320 30.320 29.409 0.911 RESID 10 (R): H 7.910 7.910 7.954 -0.044 RESID 11 (H): N 116.563 116.563 118.736 -2.173 RESID 11 (H): HA 4.456 4.456 4.260 0.196 RESID 11 (H): CA 59.180 59.180 58.976 0.204 RESID 11 (H): CB 30.030 30.030 29.926 0.104 RESID 11 (H): H 8.001 8.001 8.177 -0.176 RESID 12 (K): N 120.773 120.773 118.699 2.074 RESID 12 (K): HA 4.008 4.008 3.994 0.014 RESID 12 (K): CA 59.980 59.980 59.668 0.312 RESID 12 (K): CB 32.693 32.693 32.487 0.206 RESID 12 (K): H 7.796 7.796 7.745 0.051 RESID 13 (V): N 120.125 120.125 120.060 0.065 RESID 13 (V): HA 3.111 3.111 3.602 -0.491 RESID 13 (V): CA 68.180 68.180 67.613 0.567 RESID 13 (V): CB 32.140 32.140 31.797 0.343 RESID 13 (V): H 7.821 7.821 7.861 -0.040 RESID 14 (D): N 117.462 117.462 119.215 -1.753 RESID 14 (D): HA 4.262 4.262 4.354 -0.092 RESID 14 (D): CA 57.400 57.400 57.028 0.373 RESID 14 (D): CB 41.314 41.314 40.895 0.419 RESID 14 (D): H 8.276 8.276 7.776 0.500 RESID 15 (F): N 117.914 117.914 119.071 -1.157 RESID 15 (F): HA 4.362 4.362 4.353 0.009 RESID 15 (F): CA 60.190 60.190 60.215 -0.025 RESID 15 (F): CB 40.698 40.698 39.471 1.227 RESID 15 (F): H 7.664 7.664 7.750 -0.086 RESID 16 (L): N 116.737 116.737 117.181 -0.444 RESID 16 (L): HA 4.234 4.234 4.180 0.054 RESID 16 (L): CA 56.420 56.420 54.674 1.746 RESID 16 (L): CB 45.078 45.078 42.585 2.493 RESID 16 (L): H 7.658 7.658 7.798 -0.140 RESID 17 (I): N 120.533 120.533 117.402 3.131 RESID 17 (I): HA 4.108 4.108 4.404 -0.296 RESID 17 (I): CA 60.540 60.540 58.897 1.643 RESID 17 (I): CB 38.357 38.357 37.013 1.344 RESID 17 (I): H 8.336 8.336 7.196 1.140 RESID 18 (E): N 124.531 124.531 123.674 0.857 RESID 18 (E): HA 4.210 4.210 4.038 0.172 RESID 18 (E): CA 58.600 58.600 58.449 0.151 RESID 18 (E): CB 31.010 31.010 29.865 1.145 RESID 18 (E): H 8.276 8.276 8.562 -0.286 RESID 19 (N): N 117.630 117.630 117.624 0.006 RESID 19 (N): HA 4.805 4.805 4.628 0.177 RESID 19 (N): CA 53.738 53.738 54.153 -0.415 RESID 19 (N): CB 41.178 41.178 39.573 1.605 RESID 19 (N): H 7.700 7.700 8.250 -0.550 RESID 20 (D): N 127.428 127.428 120.254 7.174 RESID 20 (D): HA 4.249 4.249 4.545 -0.296 RESID 20 (D): CA 58.850 58.850 56.067 2.783 RESID 20 (D): CB 41.314 41.314 40.535 0.778 RESID 20 (D): H 8.998 8.998 8.482 0.516 RESID 21 (A): N 122.271 122.271 122.840 -0.569 RESID 21 (A): HA 4.260 4.260 4.068 0.192 RESID 21 (A): CA 56.000 56.000 55.300 0.700 RESID 21 (A): CB 18.650 18.650 18.370 0.280 RESID 21 (A): H 8.346 8.346 8.156 0.190 RESID 22 (E): N 118.716 118.716 118.509 0.207 RESID 22 (E): HA 4.114 4.114 3.943 0.171 RESID 22 (E): CA 60.360 60.360 59.870 0.490 RESID 22 (E): CB 31.772 31.772 28.994 2.779 RESID 22 (E): H 7.724 7.724 8.764 -1.040 RESID 23 (K): N 121.088 121.088 117.156 3.932 RESID 23 (K): HA 3.811 3.811 3.721 0.090 RESID 23 (K): CA 61.670 61.670 59.082 2.588 RESID 23 (K): CB 33.070 33.070 31.706 1.364 RESID 23 (K): H 7.618 7.618 7.942 -0.324 RESID 24 (D): N 119.010 119.010 120.545 -1.535 RESID 24 (D): HA 4.489 4.489 4.515 -0.026 RESID 24 (D): CA 58.510 58.510 56.862 1.648 RESID 24 (D): CB 40.837 40.837 40.603 0.234 RESID 24 (D): H 8.424 8.424 7.534 0.890 RESID 25 (Y): N 120.417 120.417 120.691 -0.274 RESID 25 (Y): HA 4.243 4.243 4.119 0.124 RESID 25 (Y): CA 62.190 62.190 62.135 0.055 RESID 25 (Y): CB 38.499 38.499 38.657 -0.158 RESID 25 (Y): H 7.676 7.676 8.238 -0.562 RESID 26 (L): N 120.960 120.960 119.535 1.425 RESID 26 (L): HA 3.601 3.601 3.904 -0.303 RESID 26 (L): CA 59.440 59.440 58.574 0.866 RESID 26 (L): CB 42.151 42.151 41.591 0.560 RESID 26 (L): H 7.965 7.965 7.926 0.039 RESID 27 (Y): N 116.521 116.521 117.989 -1.468 RESID 27 (Y): HA 3.776 3.776 4.108 -0.332 RESID 27 (Y): CA 64.410 64.410 59.125 5.285 RESID 27 (Y): CB 38.403 38.403 37.128 1.275 RESID 27 (Y): H 8.097 8.097 8.004 0.093 RESID 28 (D): N 123.384 123.384 119.560 3.824 RESID 28 (D): HA 4.476 4.476 4.451 0.025 RESID 28 (D): CA 58.540 58.540 57.754 0.786 RESID 28 (D): CB 41.394 41.394 40.887 0.507 RESID 28 (D): H 8.355 8.355 7.853 0.502 RESID 29 (V): N 121.272 121.272 120.284 0.988 RESID 29 (V): HA 3.713 3.713 3.793 -0.080 RESID 29 (V): CA 66.650 66.650 65.647 1.003 RESID 29 (V): CB 31.918 31.918 31.323 0.595 RESID 29 (V): H 8.252 8.252 7.906 0.346 RESID 30 (L): N 122.443 122.443 120.263 2.180 RESID 30 (L): HA 4.043 4.043 4.070 -0.027 RESID 30 (L): CA 58.880 58.880 58.631 0.249 RESID 30 (L): CB 42.281 42.281 41.352 0.929 RESID 30 (L): H 7.987 7.987 8.316 -0.329 RESID 31 (R): N 122.386 122.386 118.656 3.730 RESID 31 (R): HA 4.016 4.016 4.068 -0.052 RESID 31 (R): CA 60.380 60.380 59.184 1.196 RESID 31 (R): CB 30.400 30.400 29.972 0.428 RESID 31 (R): H 8.637 8.637 8.115 0.522 RESID 32 (M): N 120.006 120.006 119.362 0.644 RESID 32 (M): HA 4.359 4.359 4.171 0.188 RESID 32 (M): CA 58.490 58.490 59.096 -0.606 RESID 32 (M): CB 31.677 31.677 32.133 -0.456 RESID 32 (M): H 8.327 8.327 8.191 0.136 RESID 33 (Y): N 123.220 123.220 121.375 1.845 RESID 33 (Y): HA 4.724 4.724 4.339 0.385 RESID 33 (Y): CA 61.000 61.000 60.246 0.754 RESID 33 (Y): CB 39.687 39.687 37.758 1.929 RESID 33 (Y): H 8.054 8.054 8.519 -0.465 RESID 34 (H): N 120.860 120.860 117.202 3.658 RESID 34 (H): HA 3.776 3.776 4.106 -0.330 RESID 34 (H): CA 60.710 60.710 59.398 1.312 RESID 34 (H): CB 31.392 31.392 30.196 1.196 RESID 34 (H): H 8.548 8.548 8.045 0.503 RESID 35 (Q): N 113.582 113.582 118.701 -5.119 RESID 35 (Q): HA 4.000 4.000 4.228 -0.228 RESID 35 (Q): CA 58.680 58.680 58.588 0.092 RESID 35 (Q): CB 30.550 30.550 29.649 0.901 RESID 35 (Q): H 7.542 7.542 8.485 -0.943 RESID 36 (T): N 111.117 111.117 109.454 1.663 RESID 36 (T): HA 4.214 4.214 4.308 -0.094 RESID 36 (T): CA 63.980 63.980 62.711 1.269 RESID 36 (T): CB 71.670 71.670 70.072 1.598 RESID 36 (T): H 8.569 8.569 8.457 0.112 RESID 37 (M): N 120.444 120.444 117.437 3.007 RESID 37 (M): HA 3.740 3.740 4.179 -0.439 RESID 37 (M): CA 56.430 56.430 56.886 -0.456 RESID 37 (M): CB 31.399 31.399 30.404 0.995 RESID 37 (M): H 9.542 9.542 7.639 1.903 RESID 38 (D): N 117.020 117.020 121.077 -4.057 RESID 38 (D): HA 4.944 4.944 4.868 0.076 RESID 38 (D): CA 53.476 53.476 53.507 -0.031 RESID 38 (D): CB 42.040 42.040 42.187 -0.147 RESID 38 (D): H 7.456 7.456 7.750 -0.294 RESID 39 (V): N 128.507 128.507 124.042 4.465 RESID 39 (V): HA 3.831 3.831 3.583 0.248 RESID 39 (V): CA 64.840 64.840 65.027 -0.187 RESID 39 (V): CB 32.700 32.700 31.482 1.218 RESID 39 (V): H 8.425 8.425 8.639 -0.214 RESID 40 (A): N 125.621 125.621 123.181 2.440 RESID 40 (A): HA 3.987 3.987 4.095 -0.108 RESID 40 (A): CA 55.860 55.860 55.078 0.782 RESID 40 (A): CB 18.470 18.470 17.928 0.542 RESID 40 (A): H 7.998 7.998 8.279 -0.281 RESID 41 (V): N 122.132 122.132 119.462 2.670 RESID 41 (V): HA 3.571 3.571 3.801 -0.230 RESID 41 (V): CA 66.680 66.680 65.013 1.667 RESID 41 (V): CB 32.702 32.702 31.318 1.384 RESID 41 (V): H 7.663 7.663 8.031 -0.368 RESID 42 (L): N 120.190 120.190 119.144 1.046 RESID 42 (L): HA 4.260 4.260 4.144 0.116 RESID 42 (L): CA 58.990 58.990 58.398 0.592 RESID 42 (L): CB 40.705 40.705 40.823 -0.118 RESID 42 (L): H 7.361 7.361 7.316 0.045 RESID 43 (V): N 116.802 116.802 120.092 -3.290 RESID 43 (V): HA 3.417 3.417 3.424 -0.007 RESID 43 (V): CA 68.780 68.780 66.844 1.936 RESID 43 (V): CB 31.980 31.980 30.772 1.208 RESID 43 (V): H 8.062 8.062 7.644 0.418 RESID 44 (G): N 106.242 106.242 107.895 -1.653 RESID 44 (G): CA 48.316 48.316 47.420 0.896 RESID 44 (G): H 7.901 7.901 7.905 -0.004 RESID 45 (D): N 123.359 123.359 123.295 0.064 RESID 45 (D): HA 4.665 4.665 4.533 0.132 RESID 45 (D): CA 57.760 57.760 57.429 0.331 RESID 45 (D): CB 40.868 40.868 40.594 0.274 RESID 45 (D): H 8.680 8.680 7.869 0.811 RESID 46 (L): N 123.201 123.201 120.575 2.626 RESID 46 (L): HA 4.066 4.066 3.926 0.140 RESID 46 (L): CA 58.120 58.120 58.137 -0.017 RESID 46 (L): CB 42.999 42.999 42.000 0.999 RESID 46 (L): H 9.018 9.018 8.432 0.586 RESID 47 (K): N 119.196 119.196 119.304 -0.108 RESID 47 (K): HA 3.970 3.970 4.002 -0.032 RESID 47 (K): CA 60.290 60.290 59.447 0.843 RESID 47 (K): CB 33.141 33.141 32.068 1.073 RESID 47 (K): H 8.017 8.017 7.780 0.237 RESID 48 (L): N 116.358 116.358 119.477 -3.119 RESID 48 (L): HA 4.161 4.161 4.195 -0.034 RESID 48 (L): CA 57.670 57.670 57.455 0.215 RESID 48 (L): CB 42.160 42.160 42.187 -0.027 RESID 48 (L): H 7.143 7.143 7.476 -0.333 RESID 49 (V): N 112.662 112.662 114.973 -2.311 RESID 49 (V): HA 4.473 4.473 4.053 0.420 RESID 49 (V): CA 62.060 62.060 62.859 -0.799 RESID 49 (V): CB 35.166 35.166 33.065 2.102 RESID 49 (V): H 7.266 7.266 7.570 -0.304 RESID 50 (I): N 124.631 124.631 119.262 5.369 RESID 50 (I): HA 3.845 3.845 4.276 -0.431 RESID 50 (I): CA 61.590 61.590 60.666 0.924 RESID 50 (I): CB 35.161 35.161 39.051 -3.890 RESID 50 (I): H 8.475 8.475 7.533 0.942 RESID 51 (N): N 119.027 119.027 119.237 -0.210 RESID 51 (N): HA 4.707 4.707 4.478 0.229 RESID 51 (N): CA 53.448 53.448 53.411 0.037 RESID 51 (N): CB 38.961 38.961 38.372 0.589 RESID 51 (N): H 7.347 7.347 8.030 -0.683 RESID 52 (E): N 115.889 115.889 118.711 -2.822 RESID 52 (E): HA 4.888 4.888 4.667 0.221 RESID 52 (E): CA 54.785 54.785 52.725 2.059 RESID 52 (E): CB 31.020 31.020 31.704 -0.684 RESID 52 (E): H 7.438 7.438 7.494 -0.056 RESID 53 (P): HA 4.210 4.210 4.125 0.085 RESID 53 (P): CA 66.960 66.960 65.709 1.252 RESID 53 (P): CB 32.948 32.948 31.798 1.150 RESID 54 (S): N 113.711 113.711 111.929 1.782 RESID 54 (S): HA 4.173 4.173 4.272 -0.099 RESID 54 (S): CA 61.650 61.650 61.409 0.241 RESID 54 (S): CB 62.930 62.930 63.180 -0.250 RESID 54 (S): H 8.946 8.946 8.415 0.531 RESID 55 (R): N 116.455 116.455 119.455 -3.000 RESID 55 (R): HA 4.404 4.404 4.345 0.059 RESID 55 (R): CA 57.310 57.310 56.794 0.516 RESID 55 (R): CB 33.612 33.612 30.301 3.311 RESID 55 (R): H 7.759 7.759 7.701 0.058 RESID 56 (L): N 121.468 121.468 123.160 -1.692 RESID 56 (L): HA 4.135 4.135 4.195 -0.060 RESID 56 (L): CA 59.900 59.900 59.933 -0.033 RESID 56 (L): CB 40.997 40.997 39.491 1.506 RESID 56 (L): H 7.472 7.472 8.335 -0.863 RESID 57 (P): HA 4.696 4.696 4.202 0.494 RESID 57 (P): CA 66.180 66.180 66.403 -0.222 RESID 57 (P): CB 32.390 32.390 31.182 1.208 RESID 58 (L): N 119.923 119.923 117.179 2.744 RESID 58 (L): HA 4.050 4.050 4.194 -0.144 RESID 58 (L): CA 58.320 58.320 57.233 1.087 RESID 58 (L): CB 42.028 42.028 41.488 0.540 RESID 58 (L): H 8.734 8.734 7.600 1.134 RESID 59 (F): N 116.632 116.632 121.424 -4.792 RESID 59 (F): HA 4.479 4.479 4.302 0.177 RESID 59 (F): CA 63.080 63.080 61.678 1.402 RESID 59 (F): CB 38.852 38.852 39.056 -0.204 RESID 59 (F): H 8.312 8.312 8.803 -0.491 RESID 60 (D): N 120.603 120.603 118.534 2.069 RESID 60 (D): HA 4.671 4.671 4.353 0.318 RESID 60 (D): CA 57.870 57.870 56.568 1.302 RESID 60 (D): CB 41.541 41.541 40.373 1.168 RESID 60 (D): H 7.462 7.462 7.863 -0.401 RESID 61 (A): N 122.470 122.470 121.858 0.612 RESID 61 (A): HA 4.261 4.261 3.974 0.287 RESID 61 (A): CA 54.546 54.546 54.304 0.242 RESID 61 (A): CB 18.880 18.880 18.713 0.167 RESID 61 (A): H 7.664 7.664 7.537 0.127 RESID 62 (I): N 115.525 115.525 117.965 -2.440 RESID 62 (I): HA 3.682 3.682 2.884 0.798 RESID 62 (I): CA 63.420 63.420 63.412 0.008 RESID 62 (I): CB 40.155 40.155 37.951 2.204 RESID 62 (I): H 7.653 7.653 7.565 0.088 RESID 63 (R): N 121.016 121.016 119.910 1.106 RESID 63 (R): HA 3.474 3.474 3.463 0.011 RESID 63 (R): CA 62.370 62.370 61.645 0.725 RESID 63 (R): H 6.917 6.917 7.172 -0.255 RESID 64 (P): HA 4.311 4.311 4.079 0.232 RESID 64 (P): CA 65.740 65.740 65.618 0.122 RESID 64 (P): CB 32.187 32.187 31.145 1.042 RESID 65 (L): N 114.713 114.713 115.903 -1.190 RESID 65 (L): HA 3.920 3.920 4.074 -0.154 RESID 65 (L): CA 55.660 55.660 56.099 -0.439 RESID 65 (L): CB 42.108 42.108 41.849 0.259 RESID 65 (L): H 8.074 8.074 7.541 0.533 RESID 66 (I): N 120.129 120.129 118.879 1.250 RESID 66 (I): HA 4.305 4.305 4.107 0.198 RESID 66 (I): CA 56.760 56.760 61.852 -5.092 RESID 66 (I): CB 36.644 36.644 37.476 -0.832 RESID 66 (I): H 7.398 7.398 7.516 -0.118 RESID 67 (P): HA 4.305 4.305 4.329 -0.024 RESID 67 (P): CA 63.640 63.640 62.718 0.922 RESID 67 (P): CB 33.289 33.289 32.404 0.885 RESID 68 (L): N 124.673 124.673 123.409 1.264 RESID 68 (L): HA 3.850 3.850 3.971 -0.121 RESID 68 (L): CA 59.620 59.620 59.393 0.227 RESID 68 (L): CB 42.467 42.467 41.936 0.531 RESID 68 (L): H 8.471 8.471 8.336 0.135 RESID 69 (K): N 115.247 115.247 118.800 -3.553 RESID 69 (K): HA 4.169 4.169 3.972 0.197 RESID 69 (K): CA 59.020 59.020 59.322 -0.302 RESID 69 (K): CB 32.506 32.506 31.929 0.577 RESID 69 (K): H 8.536 8.536 8.370 0.166 RESID 70 (H): N 118.849 118.849 116.871 1.978 RESID 70 (H): HA 5.225 5.225 4.363 0.862 RESID 70 (H): CA 54.889 54.889 58.068 -3.179 RESID 70 (H): CB 35.038 35.038 29.500 5.537 RESID 70 (H): H 8.060 8.060 8.287 -0.227 RESID 71 (Q): N 122.130 122.130 120.077 2.053 RESID 71 (Q): HA 3.699 3.699 4.003 -0.304 RESID 71 (Q): CA 61.690 61.690 59.373 2.317 RESID 71 (Q): CB 29.250 29.250 28.836 0.414 RESID 71 (Q): H 7.732 7.732 8.253 -0.521 RESID 72 (V): N 119.182 119.182 120.294 -1.112 RESID 72 (V): HA 3.808 3.808 3.703 0.105 RESID 72 (V): CA 67.220 67.220 65.850 1.370 RESID 72 (V): CB 31.814 31.814 31.878 -0.064 RESID 72 (V): H 8.203 8.203 7.855 0.348 RESID 73 (E): N 121.878 121.878 120.183 1.695 RESID 73 (E): HA 3.978 3.978 4.031 -0.053 RESID 73 (E): CA 60.100 60.100 59.150 0.950 RESID 73 (E): CB 30.660 30.660 29.332 1.328 RESID 73 (E): H 8.136 8.136 7.830 0.306 RESID 74 (Y): N 119.780 119.780 120.687 -0.907 RESID 74 (Y): HA 3.677 3.677 4.107 -0.430 RESID 74 (Y): CA 63.310 63.310 61.412 1.898 RESID 74 (Y): CB 40.020 40.020 38.323 1.697 RESID 74 (Y): H 8.491 8.491 8.071 0.420 RESID 75 (D): N 120.231 120.231 119.423 0.808 RESID 75 (D): HA 4.143 4.143 4.523 -0.380 RESID 75 (D): CA 57.560 57.560 57.662 -0.102 RESID 75 (D): CB 40.578 40.578 40.449 0.129 RESID 75 (D): H 8.566 8.566 8.113 0.453 RESID 76 (Q): N 118.324 118.324 119.099 -0.775 RESID 76 (Q): HA 4.056 4.056 4.144 -0.088 RESID 76 (Q): CA 58.430 58.430 58.606 -0.176 RESID 76 (Q): CB 29.430 29.430 28.817 0.613 RESID 76 (Q): H 7.844 7.844 7.875 -0.031 RESID 77 (L): N 117.932 117.932 118.466 -0.534 RESID 77 (L): HA 4.197 4.197 4.222 -0.025 RESID 77 (L): CA 55.910 55.910 56.556 -0.646 RESID 77 (L): CB 45.404 45.404 42.038 3.366 RESID 77 (L): H 7.665 7.665 7.666 -0.001 RESID 78 (T): N 110.323 110.323 111.080 -0.757 RESID 78 (T): HA 3.709 3.709 4.280 -0.571 RESID 78 (T): CA 59.750 59.750 65.683 -5.934 RESID 78 (T): CB 69.110 69.110 67.051 2.059 RESID 78 (T): H 7.130 7.130 7.904 -0.774 RESID 79 (P): HA 4.246 4.246 4.420 -0.174 RESID 79 (P): CA 63.680 63.680 63.331 0.349 RESID 79 (P): CB 32.391 32.391 32.086 0.305 N HA C CA CB H RESID 3 (R): 0.487 0.013 ----- -0.640 -0.148 0.086 RESID 4 (K): 2.122 -0.063 ----- 0.342 1.389 -0.260 RESID 5 (V): 2.471 -0.130 ----- 0.686 0.943 0.040 RESID 6 (A): 0.148 -0.173 ----- 0.752 0.887 0.528 RESID 7 (R): 1.049 0.109 ----- 0.315 0.533 0.014 RESID 8 (E): -0.190 -0.054 ----- 0.011 0.100 -0.115 RESID 9 (F): 1.803 -0.257 ----- 3.101 0.948 -0.279 RESID 10 (R): -0.996 0.311 ----- 0.323 0.911 -0.044 RESID 11 (H): -2.173 0.196 ----- 0.204 0.104 -0.176 RESID 12 (K): 2.074 0.014 ----- 0.312 0.206 0.051 RESID 13 (V): 0.065 -0.491 ----- 0.567 0.343 -0.040 RESID 14 (D): -1.753 -0.092 ----- 0.373 0.419 0.500 RESID 15 (F): -1.157 0.009 ----- -0.025 1.227 -0.086 RESID 16 (L): -0.444 0.054 ----- 1.746 2.493 -0.140 RESID 17 (I): 3.131 -0.296 ----- 1.643 1.344 1.140 RESID 18 (E): 0.857 0.172 ----- 0.151 1.145 -0.286 RESID 19 (N): 0.006 0.177 ----- -0.415 1.605 -0.550 RESID 20 (D): 7.174 -0.296 ----- 2.783 0.778 0.516 RESID 21 (A): -0.569 0.192 ----- 0.700 0.280 0.190 RESID 22 (E): 0.207 0.171 ----- 0.490 2.779 -1.040 RESID 23 (K): 3.932 0.090 ----- 2.588 1.364 -0.324 RESID 24 (D): -1.535 -0.026 ----- 1.648 0.234 0.890 RESID 25 (Y): -0.274 0.124 ----- 0.055 -0.158 -0.562 RESID 26 (L): 1.425 -0.303 ----- 0.866 0.560 0.039 RESID 27 (Y): -1.468 -0.332 ----- 5.285 1.275 0.093 RESID 28 (D): 3.824 0.025 ----- 0.786 0.507 0.502 RESID 29 (V): 0.988 -0.080 ----- 1.003 0.595 0.346 RESID 30 (L): 2.180 -0.027 ----- 0.249 0.929 -0.329 RESID 31 (R): 3.730 -0.052 ----- 1.196 0.428 0.522 RESID 32 (M): 0.644 0.188 ----- -0.606 -0.456 0.136 RESID 33 (Y): 1.845 0.385 ----- 0.754 1.929 -0.465 RESID 34 (H): 3.658 -0.330 ----- 1.312 1.196 0.503 RESID 35 (Q): -5.119 -0.228 ----- 0.092 0.901 -0.943 RESID 36 (T): 1.663 -0.094 ----- 1.269 1.598 0.112 RESID 37 (M): 3.007 -0.439 ----- -0.456 0.995 1.903 RESID 38 (D): -4.057 0.076 ----- -0.031 -0.147 -0.294 RESID 39 (V): 4.465 0.248 ----- -0.187 1.218 -0.214 RESID 40 (A): 2.440 -0.108 ----- 0.782 0.542 -0.281 RESID 41 (V): 2.670 -0.230 ----- 1.667 1.384 -0.368 RESID 42 (L): 1.046 0.116 ----- 0.592 -0.118 0.045 RESID 43 (V): -3.290 -0.007 ----- 1.936 1.208 0.418 RESID 44 (G): -1.653 ----- ----- 0.896 ----- -0.004 RESID 45 (D): 0.064 0.132 ----- 0.331 0.274 0.811 RESID 46 (L): 2.626 0.140 ----- -0.017 0.999 0.586 RESID 47 (K): -0.108 -0.032 ----- 0.843 1.073 0.237 RESID 48 (L): -3.119 -0.034 ----- 0.215 -0.027 -0.333 RESID 49 (V): -2.311 0.420 ----- -0.799 2.102 -0.304 RESID 50 (I): 5.369 -0.431 ----- 0.924 -3.890 0.942 RESID 51 (N): -0.210 0.229 ----- 0.037 0.589 -0.683 RESID 52 (E): -2.822 0.221 ----- 2.059 -0.684 -0.056 RESID 53 (P): ----- 0.085 ----- 1.252 1.150 ----- RESID 54 (S): 1.782 -0.099 ----- 0.241 -0.250 0.531 RESID 55 (R): -3.000 0.059 ----- 0.516 3.311 0.058 RESID 56 (L): -1.692 -0.060 ----- -0.033 1.506 -0.863 RESID 57 (P): ----- 0.494 ----- -0.222 1.208 ----- RESID 58 (L): 2.744 -0.144 ----- 1.087 0.540 1.134 RESID 59 (F): -4.792 0.177 ----- 1.402 -0.204 -0.491 RESID 60 (D): 2.069 0.318 ----- 1.302 1.168 -0.401 RESID 61 (A): 0.612 0.287 ----- 0.242 0.167 0.127 RESID 62 (I): -2.440 0.798 ----- 0.008 2.204 0.088 RESID 63 (R): 1.106 0.011 ----- 0.725 ----- -0.255 RESID 64 (P): ----- 0.232 ----- 0.122 1.042 ----- RESID 65 (L): -1.190 -0.154 ----- -0.439 0.259 0.533 RESID 66 (I): 1.250 0.198 ----- -5.092 -0.832 -0.118 RESID 67 (P): ----- -0.024 ----- 0.922 0.885 ----- RESID 68 (L): 1.264 -0.121 ----- 0.227 0.531 0.135 RESID 69 (K): -3.553 0.197 ----- -0.302 0.577 0.166 RESID 70 (H): 1.978 0.862 ----- -3.179 5.537 -0.227 RESID 71 (Q): 2.053 -0.304 ----- 2.317 0.414 -0.521 RESID 72 (V): -1.112 0.105 ----- 1.370 -0.064 0.348 RESID 73 (E): 1.695 -0.053 ----- 0.950 1.328 0.306 RESID 74 (Y): -0.907 -0.430 ----- 1.898 1.697 0.420 RESID 75 (D): 0.808 -0.380 ----- -0.102 0.129 0.453 RESID 76 (Q): -0.775 -0.088 ----- -0.176 0.613 -0.031 RESID 77 (L): -0.534 -0.025 ----- -0.646 3.366 -0.001 RESID 78 (T): -0.757 -0.571 ----- -5.934 2.059 -0.774 RESID 79 (P): ----- -0.174 ----- 0.349 0.305 ----- DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 72 Average Difference: -0.424 +/- 2.384 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 79 Average Difference: -0.007 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 78 Average Difference: -0.502 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 76 Average Difference: -0.838 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 72 Average Difference: -0.050 +/- 0.510 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.628 -0.098 RESID 2 (D): CA 55.590 55.590 54.441 1.149 RESID 2 (D): CB 41.693 41.693 41.453 0.240 RESID 3 (R): N 121.498 121.498 122.041 -0.543 RESID 3 (R): HA 4.241 4.241 4.244 -0.003 RESID 3 (R): CA 57.670 57.670 57.270 0.400 RESID 3 (R): CB 30.510 30.510 30.983 -0.473 RESID 3 (R): H 8.382 8.382 8.028 0.354 RESID 4 (K): N 122.257 122.257 121.018 1.239 RESID 4 (K): HA 4.058 4.058 4.117 -0.059 RESID 4 (K): CA 59.710 59.710 59.074 0.636 RESID 4 (K): CB 33.276 33.276 31.552 1.724 RESID 4 (K): H 8.226 8.226 8.501 -0.275 RESID 5 (V): N 120.494 120.494 117.714 2.780 RESID 5 (V): HA 3.721 3.721 3.869 -0.148 RESID 5 (V): CA 66.650 66.650 65.202 1.448 RESID 5 (V): CB 32.074 32.074 30.995 1.079 RESID 5 (V): H 8.109 8.109 8.054 0.055 RESID 6 (A): N 123.149 123.149 123.194 -0.045 RESID 6 (A): HA 4.035 4.035 4.234 -0.199 RESID 6 (A): CA 55.890 55.890 55.238 0.652 RESID 6 (A): CB 19.260 19.260 18.377 0.883 RESID 6 (A): H 8.374 8.374 7.641 0.733 RESID 7 (R): N 119.587 119.587 118.713 0.874 RESID 7 (R): HA 4.001 4.001 3.900 0.101 RESID 7 (R): CA 59.770 59.770 59.390 0.380 RESID 7 (R): CB 30.770 30.770 30.171 0.600 RESID 7 (R): H 7.992 7.992 7.807 0.185 RESID 8 (E): N 119.745 119.745 120.339 -0.594 RESID 8 (E): HA 4.058 4.058 4.133 -0.075 RESID 8 (E): CA 59.770 59.770 59.602 0.168 RESID 8 (E): CB 29.950 29.950 29.907 0.043 RESID 8 (E): H 8.165 8.165 8.308 -0.143 RESID 9 (F): N 121.436 121.436 119.525 1.911 RESID 9 (F): HA 4.127 4.127 4.363 -0.236 RESID 9 (F): CA 63.020 63.020 59.995 3.025 RESID 9 (F): CB 39.623 39.623 38.547 1.076 RESID 9 (F): H 8.180 8.180 8.316 -0.136 RESID 10 (R): N 119.028 119.028 119.944 -0.916 RESID 10 (R): HA 3.861 3.861 3.481 0.380 RESID 10 (R): CA 59.580 59.580 59.195 0.385 RESID 10 (R): CB 30.320 30.320 29.410 0.910 RESID 10 (R): H 7.910 7.910 7.946 -0.036 RESID 11 (H): N 116.563 116.563 118.694 -2.131 RESID 11 (H): HA 4.456 4.456 4.261 0.195 RESID 11 (H): CA 59.180 59.180 58.979 0.201 RESID 11 (H): CB 30.030 30.030 29.925 0.105 RESID 11 (H): H 8.001 8.001 8.137 -0.136 RESID 12 (K): N 120.773 120.773 118.680 2.093 RESID 12 (K): HA 4.008 4.008 3.854 0.154 RESID 12 (K): CA 59.980 59.980 59.586 0.394 RESID 12 (K): CB 32.693 32.693 32.394 0.299 RESID 12 (K): H 7.796 7.796 7.690 0.106 RESID 13 (V): N 120.125 120.125 119.851 0.274 RESID 13 (V): HA 3.111 3.111 3.668 -0.557 RESID 13 (V): CA 68.180 68.180 67.221 0.959 RESID 13 (V): CB 32.140 32.140 31.733 0.407 RESID 13 (V): H 7.821 7.821 7.817 0.004 RESID 14 (D): N 117.462 117.462 119.147 -1.685 RESID 14 (D): HA 4.262 4.262 4.329 -0.067 RESID 14 (D): CA 57.400 57.400 57.226 0.174 RESID 14 (D): CB 41.314 41.314 41.094 0.220 RESID 14 (D): H 8.276 8.276 7.834 0.442 RESID 15 (F): N 117.914 117.914 118.598 -0.684 RESID 15 (F): HA 4.362 4.362 4.332 0.030 RESID 15 (F): CA 60.190 60.190 60.667 -0.478 RESID 15 (F): CB 40.698 40.698 39.560 1.138 RESID 15 (F): H 7.664 7.664 7.734 -0.070 RESID 16 (L): N 116.737 116.737 117.540 -0.803 RESID 16 (L): HA 4.234 4.234 4.425 -0.191 RESID 16 (L): CA 56.420 56.420 55.333 1.087 RESID 16 (L): CB 45.078 45.078 42.732 2.346 RESID 16 (L): H 7.658 7.658 7.959 -0.301 RESID 17 (I): N 120.533 120.533 116.999 3.534 RESID 17 (I): HA 4.108 4.108 4.345 -0.237 RESID 17 (I): CA 60.540 60.540 58.870 1.670 RESID 17 (I): CB 38.357 38.357 36.760 1.597 RESID 17 (I): H 8.336 8.336 7.532 0.804 RESID 18 (E): N 124.531 124.531 123.465 1.066 RESID 18 (E): HA 4.210 4.210 4.017 0.193 RESID 18 (E): CA 58.600 58.600 59.148 -0.548 RESID 18 (E): CB 31.010 31.010 29.770 1.240 RESID 18 (E): H 8.276 8.276 8.626 -0.350 RESID 19 (N): N 117.630 117.630 117.260 0.370 RESID 19 (N): HA 4.805 4.805 4.537 0.268 RESID 19 (N): CA 53.738 53.738 54.470 -0.732 RESID 19 (N): CB 41.178 41.178 39.433 1.745 RESID 19 (N): H 7.700 7.700 8.077 -0.377 RESID 20 (D): N 127.428 127.428 117.766 9.662 RESID 20 (D): HA 4.249 4.249 4.713 -0.464 RESID 20 (D): CA 58.850 58.850 55.972 2.878 RESID 20 (D): CB 41.314 41.314 41.601 -0.287 RESID 20 (D): H 8.998 8.998 8.617 0.381 RESID 21 (A): N 122.271 122.271 123.612 -1.341 RESID 21 (A): HA 4.260 4.260 4.031 0.229 RESID 21 (A): CA 56.000 56.000 55.648 0.352 RESID 21 (A): CB 18.650 18.650 18.095 0.555 RESID 21 (A): H 8.346 8.346 8.129 0.217 RESID 22 (E): N 118.716 118.716 118.070 0.646 RESID 22 (E): HA 4.114 4.114 3.973 0.141 RESID 22 (E): CA 60.360 60.360 59.685 0.674 RESID 22 (E): CB 31.772 31.772 28.954 2.818 RESID 22 (E): H 7.724 7.724 8.790 -1.066 RESID 23 (K): N 121.088 121.088 118.154 2.934 RESID 23 (K): HA 3.811 3.811 3.764 0.047 RESID 23 (K): CA 61.670 61.670 58.974 2.696 RESID 23 (K): CB 33.070 33.070 31.804 1.266 RESID 23 (K): H 7.618 7.618 8.152 -0.534 RESID 24 (D): N 119.010 119.010 120.447 -1.437 RESID 24 (D): HA 4.489 4.489 4.483 0.006 RESID 24 (D): CA 58.510 58.510 58.008 0.502 RESID 24 (D): CB 40.837 40.837 40.897 -0.060 RESID 24 (D): H 8.424 8.424 7.488 0.936 RESID 25 (Y): N 120.417 120.417 120.444 -0.027 RESID 25 (Y): HA 4.243 4.243 4.152 0.091 RESID 25 (Y): CA 62.190 62.190 61.935 0.255 RESID 25 (Y): CB 38.499 38.499 38.551 -0.052 RESID 25 (Y): H 7.676 7.676 8.374 -0.698 RESID 26 (L): N 120.960 120.960 119.986 0.974 RESID 26 (L): HA 3.601 3.601 3.913 -0.312 RESID 26 (L): CA 59.440 59.440 58.146 1.294 RESID 26 (L): CB 42.151 42.151 41.734 0.417 RESID 26 (L): H 7.965 7.965 7.749 0.216 RESID 27 (Y): N 116.521 116.521 117.669 -1.148 RESID 27 (Y): HA 3.776 3.776 4.124 -0.348 RESID 27 (Y): CA 64.410 64.410 59.345 5.065 RESID 27 (Y): CB 38.403 38.403 37.003 1.400 RESID 27 (Y): H 8.097 8.097 7.951 0.146 RESID 28 (D): N 123.384 123.384 119.251 4.133 RESID 28 (D): HA 4.476 4.476 4.397 0.079 RESID 28 (D): CA 58.540 58.540 57.249 1.291 RESID 28 (D): CB 41.394 41.394 40.454 0.940 RESID 28 (D): H 8.355 8.355 7.843 0.512 RESID 29 (V): N 121.272 121.272 119.845 1.427 RESID 29 (V): HA 3.713 3.713 3.592 0.121 RESID 29 (V): CA 66.650 66.650 67.257 -0.607 RESID 29 (V): CB 31.918 31.918 31.851 0.067 RESID 29 (V): H 8.252 8.252 7.549 0.703 RESID 30 (L): N 122.443 122.443 119.544 2.899 RESID 30 (L): HA 4.043 4.043 4.011 0.032 RESID 30 (L): CA 58.880 58.880 58.362 0.518 RESID 30 (L): CB 42.281 42.281 41.424 0.857 RESID 30 (L): H 7.987 7.987 7.852 0.135 RESID 31 (R): N 122.386 122.386 118.449 3.937 RESID 31 (R): HA 4.016 4.016 4.005 0.011 RESID 31 (R): CA 60.380 60.380 59.381 0.999 RESID 31 (R): CB 30.400 30.400 30.027 0.373 RESID 31 (R): H 8.637 8.637 8.180 0.457 RESID 32 (M): N 120.006 120.006 119.705 0.301 RESID 32 (M): HA 4.359 4.359 4.220 0.139 RESID 32 (M): CA 58.490 58.490 58.467 0.023 RESID 32 (M): CB 31.677 31.677 31.984 -0.307 RESID 32 (M): H 8.327 8.327 7.871 0.456 RESID 33 (Y): N 123.220 123.220 119.470 3.750 RESID 33 (Y): HA 4.724 4.724 4.187 0.537 RESID 33 (Y): CA 61.000 61.000 61.287 -0.287 RESID 33 (Y): CB 39.687 39.687 38.158 1.529 RESID 33 (Y): H 8.054 8.054 8.064 -0.010 RESID 34 (H): N 120.860 120.860 118.546 2.314 RESID 34 (H): HA 3.776 3.776 4.416 -0.640 RESID 34 (H): CA 60.710 60.710 59.753 0.957 RESID 34 (H): CB 31.392 31.392 30.527 0.865 RESID 34 (H): H 8.548 8.548 8.034 0.514 RESID 35 (Q): N 113.582 113.582 118.338 -4.756 RESID 35 (Q): HA 4.000 4.000 4.281 -0.281 RESID 35 (Q): CA 58.680 58.680 58.674 0.006 RESID 35 (Q): CB 30.550 30.550 29.378 1.172 RESID 35 (Q): H 7.542 7.542 8.647 -1.105 RESID 36 (T): N 111.117 111.117 111.824 -0.707 RESID 36 (T): HA 4.214 4.214 4.292 -0.078 RESID 36 (T): CA 63.980 63.980 63.078 0.902 RESID 36 (T): CB 71.670 71.670 70.037 1.633 RESID 36 (T): H 8.569 8.569 8.323 0.246 RESID 37 (M): N 120.444 120.444 117.232 3.212 RESID 37 (M): HA 3.740 3.740 4.282 -0.542 RESID 37 (M): CA 56.430 56.430 56.489 -0.059 RESID 37 (M): CB 31.399 31.399 29.896 1.503 RESID 37 (M): H 9.542 9.542 8.130 1.412 RESID 38 (D): N 117.020 117.020 120.656 -3.636 RESID 38 (D): HA 4.944 4.944 4.703 0.241 RESID 38 (D): CA 53.476 53.476 53.044 0.432 RESID 38 (D): CB 42.040 42.040 42.286 -0.246 RESID 38 (D): H 7.456 7.456 7.612 -0.156 RESID 39 (V): N 128.507 128.507 125.401 3.106 RESID 39 (V): HA 3.831 3.831 3.629 0.202 RESID 39 (V): CA 64.840 64.840 63.644 1.196 RESID 39 (V): CB 32.700 32.700 31.231 1.469 RESID 39 (V): H 8.425 8.425 8.728 -0.303 RESID 40 (A): N 125.621 125.621 122.862 2.759 RESID 40 (A): HA 3.987 3.987 4.166 -0.179 RESID 40 (A): CA 55.860 55.860 55.228 0.632 RESID 40 (A): CB 18.470 18.470 18.336 0.134 RESID 40 (A): H 7.998 7.998 7.674 0.324 RESID 41 (V): N 122.132 122.132 118.936 3.196 RESID 41 (V): HA 3.571 3.571 3.729 -0.158 RESID 41 (V): CA 66.680 66.680 66.016 0.664 RESID 41 (V): CB 32.702 32.702 31.726 0.976 RESID 41 (V): H 7.663 7.663 7.627 0.036 RESID 42 (L): N 120.190 120.190 120.312 -0.122 RESID 42 (L): HA 4.260 4.260 3.926 0.334 RESID 42 (L): CA 58.990 58.990 58.857 0.133 RESID 42 (L): CB 40.705 40.705 41.734 -1.029 RESID 42 (L): H 7.361 7.361 7.454 -0.093 RESID 43 (V): N 116.802 116.802 118.399 -1.597 RESID 43 (V): HA 3.417 3.417 3.850 -0.433 RESID 43 (V): CA 68.780 68.780 66.385 2.395 RESID 43 (V): CB 31.980 31.980 30.631 1.349 RESID 43 (V): H 8.062 8.062 7.827 0.235 RESID 44 (G): N 106.242 106.242 108.051 -1.809 RESID 44 (G): CA 48.316 48.316 47.168 1.148 RESID 44 (G): H 7.901 7.901 7.769 0.132 RESID 45 (D): N 123.359 123.359 123.494 -0.135 RESID 45 (D): HA 4.665 4.665 4.551 0.114 RESID 45 (D): CA 57.760 57.760 57.910 -0.151 RESID 45 (D): CB 40.868 40.868 40.843 0.025 RESID 45 (D): H 8.680 8.680 7.783 0.897 RESID 46 (L): N 123.201 123.201 120.085 3.116 RESID 46 (L): HA 4.066 4.066 3.740 0.326 RESID 46 (L): CA 58.120 58.120 57.943 0.177 RESID 46 (L): CB 42.999 42.999 41.706 1.293 RESID 46 (L): H 9.018 9.018 8.630 0.388 RESID 47 (K): N 119.196 119.196 118.936 0.260 RESID 47 (K): HA 3.970 3.970 4.011 -0.041 RESID 47 (K): CA 60.290 60.290 59.601 0.689 RESID 47 (K): CB 33.141 33.141 32.296 0.845 RESID 47 (K): H 8.017 8.017 7.669 0.348 RESID 48 (L): N 116.358 116.358 120.419 -4.061 RESID 48 (L): HA 4.161 4.161 4.036 0.125 RESID 48 (L): CA 57.670 57.670 57.798 -0.128 RESID 48 (L): CB 42.160 42.160 42.318 -0.158 RESID 48 (L): H 7.143 7.143 7.750 -0.607 RESID 49 (V): N 112.662 112.662 114.970 -2.308 RESID 49 (V): HA 4.473 4.473 4.077 0.396 RESID 49 (V): CA 62.060 62.060 62.192 -0.132 RESID 49 (V): CB 35.166 35.166 32.678 2.488 RESID 49 (V): H 7.266 7.266 7.604 -0.338 RESID 50 (I): N 124.631 124.631 117.977 6.654 RESID 50 (I): HA 3.845 3.845 4.163 -0.318 RESID 50 (I): CA 61.590 61.590 60.430 1.160 RESID 50 (I): CB 35.161 35.161 38.336 -3.175 RESID 50 (I): H 8.475 8.475 7.527 0.948 RESID 51 (N): N 119.027 119.027 119.232 -0.205 RESID 51 (N): HA 4.707 4.707 4.692 0.015 RESID 51 (N): CA 53.448 53.448 54.073 -0.625 RESID 51 (N): CB 38.961 38.961 38.588 0.373 RESID 51 (N): H 7.347 7.347 8.007 -0.660 RESID 52 (E): N 115.889 115.889 118.446 -2.557 RESID 52 (E): HA 4.888 4.888 4.816 0.072 RESID 52 (E): CA 54.785 54.785 53.248 1.537 RESID 52 (E): CB 31.020 31.020 30.600 0.420 RESID 52 (E): H 7.438 7.438 7.550 -0.112 RESID 53 (P): HA 4.210 4.210 4.207 0.003 RESID 53 (P): CA 66.960 66.960 65.922 1.038 RESID 53 (P): CB 32.948 32.948 31.879 1.069 RESID 54 (S): N 113.711 113.711 112.483 1.228 RESID 54 (S): HA 4.173 4.173 4.312 -0.139 RESID 54 (S): CA 61.650 61.650 60.572 1.078 RESID 54 (S): CB 62.930 62.930 63.484 -0.554 RESID 54 (S): H 8.946 8.946 8.467 0.479 RESID 55 (R): N 116.455 116.455 120.222 -3.767 RESID 55 (R): HA 4.404 4.404 4.376 0.028 RESID 55 (R): CA 57.310 57.310 57.036 0.274 RESID 55 (R): CB 33.612 33.612 30.288 3.324 RESID 55 (R): H 7.759 7.759 7.649 0.110 RESID 56 (L): N 121.468 121.468 123.230 -1.762 RESID 56 (L): HA 4.135 4.135 4.319 -0.184 RESID 56 (L): CA 59.900 59.900 60.197 -0.297 RESID 56 (L): CB 40.997 40.997 39.337 1.660 RESID 56 (L): H 7.472 7.472 8.385 -0.913 RESID 57 (P): HA 4.696 4.696 4.195 0.501 RESID 57 (P): CA 66.180 66.180 66.165 0.015 RESID 57 (P): CB 32.390 32.390 31.047 1.343 RESID 58 (L): N 119.923 119.923 118.200 1.723 RESID 58 (L): HA 4.050 4.050 4.020 0.030 RESID 58 (L): CA 58.320 58.320 57.770 0.549 RESID 58 (L): CB 42.028 42.028 41.310 0.718 RESID 58 (L): H 8.734 8.734 7.497 1.237 RESID 59 (F): N 116.632 116.632 119.373 -2.741 RESID 59 (F): HA 4.479 4.479 4.346 0.133 RESID 59 (F): CA 63.080 63.080 60.365 2.715 RESID 59 (F): CB 38.852 38.852 38.566 0.285 RESID 59 (F): H 8.312 8.312 8.839 -0.527 RESID 60 (D): N 120.603 120.603 118.625 1.978 RESID 60 (D): HA 4.671 4.671 4.537 0.134 RESID 60 (D): CA 57.870 57.870 56.538 1.332 RESID 60 (D): CB 41.541 41.541 40.862 0.679 RESID 60 (D): H 7.462 7.462 7.891 -0.429 RESID 61 (A): N 122.470 122.470 122.993 -0.523 RESID 61 (A): HA 4.261 4.261 3.949 0.312 RESID 61 (A): CA 54.546 54.546 54.740 -0.194 RESID 61 (A): CB 18.880 18.880 18.888 -0.008 RESID 61 (A): H 7.664 7.664 7.935 -0.271 RESID 62 (I): N 115.525 115.525 118.152 -2.627 RESID 62 (I): HA 3.682 3.682 2.984 0.698 RESID 62 (I): CA 63.420 63.420 63.320 0.100 RESID 62 (I): CB 40.155 40.155 38.063 2.092 RESID 62 (I): H 7.653 7.653 7.729 -0.076 RESID 63 (R): N 121.016 121.016 120.850 0.166 RESID 63 (R): HA 3.474 3.474 3.717 -0.243 RESID 63 (R): CA 62.370 62.370 61.514 0.856 RESID 63 (R): H 6.917 6.917 7.590 -0.673 RESID 64 (P): HA 4.311 4.311 4.122 0.189 RESID 64 (P): CA 65.740 65.740 65.540 0.200 RESID 64 (P): CB 32.187 32.187 31.051 1.136 RESID 65 (L): N 114.713 114.713 114.977 -0.264 RESID 65 (L): HA 3.920 3.920 3.965 -0.045 RESID 65 (L): CA 55.660 55.660 56.043 -0.383 RESID 65 (L): CB 42.108 42.108 41.682 0.426 RESID 65 (L): H 8.074 8.074 7.425 0.649 RESID 66 (I): N 120.129 120.129 118.378 1.751 RESID 66 (I): HA 4.305 4.305 3.665 0.640 RESID 66 (I): CA 56.760 56.760 61.053 -4.293 RESID 66 (I): CB 36.644 36.644 37.365 -0.721 RESID 66 (I): H 7.398 7.398 7.427 -0.029 RESID 67 (P): HA 4.305 4.305 4.240 0.065 RESID 67 (P): CA 63.640 63.640 62.506 1.134 RESID 67 (P): CB 33.289 33.289 32.337 0.952 RESID 68 (L): N 124.673 124.673 123.210 1.463 RESID 68 (L): HA 3.850 3.850 3.963 -0.113 RESID 68 (L): CA 59.620 59.620 59.212 0.408 RESID 68 (L): CB 42.467 42.467 41.538 0.929 RESID 68 (L): H 8.471 8.471 8.390 0.081 RESID 69 (K): N 115.247 115.247 117.180 -1.933 RESID 69 (K): HA 4.169 4.169 4.038 0.131 RESID 69 (K): CA 59.020 59.020 59.408 -0.388 RESID 69 (K): CB 32.506 32.506 31.228 1.278 RESID 69 (K): H 8.536 8.536 8.572 -0.036 RESID 70 (H): N 118.849 118.849 118.349 0.500 RESID 70 (H): HA 5.225 5.225 4.391 0.834 RESID 70 (H): CA 54.889 54.889 58.370 -3.481 RESID 70 (H): CB 35.038 35.038 29.709 5.329 RESID 70 (H): H 8.060 8.060 8.367 -0.307 RESID 71 (Q): N 122.130 122.130 119.639 2.491 RESID 71 (Q): HA 3.699 3.699 4.029 -0.330 RESID 71 (Q): CA 61.690 61.690 59.621 2.069 RESID 71 (Q): CB 29.250 29.250 28.748 0.502 RESID 71 (Q): H 7.732 7.732 8.463 -0.731 RESID 72 (V): N 119.182 119.182 119.098 0.084 RESID 72 (V): HA 3.808 3.808 3.692 0.116 RESID 72 (V): CA 67.220 67.220 66.616 0.604 RESID 72 (V): CB 31.814 31.814 31.578 0.236 RESID 72 (V): H 8.203 8.203 7.753 0.450 RESID 73 (E): N 121.878 121.878 120.105 1.773 RESID 73 (E): HA 3.978 3.978 3.997 -0.019 RESID 73 (E): CA 60.100 60.100 59.337 0.763 RESID 73 (E): CB 30.660 30.660 29.622 1.038 RESID 73 (E): H 8.136 8.136 7.875 0.261 RESID 74 (Y): N 119.780 119.780 121.113 -1.333 RESID 74 (Y): HA 3.677 3.677 4.162 -0.485 RESID 74 (Y): CA 63.310 63.310 61.753 1.557 RESID 74 (Y): CB 40.020 40.020 38.596 1.424 RESID 74 (Y): H 8.491 8.491 8.625 -0.134 RESID 75 (D): N 120.231 120.231 118.145 2.086 RESID 75 (D): HA 4.143 4.143 4.353 -0.210 RESID 75 (D): CA 57.560 57.560 56.830 0.730 RESID 75 (D): CB 40.578 40.578 40.339 0.239 RESID 75 (D): H 8.566 8.566 7.978 0.588 RESID 76 (Q): N 118.324 118.324 117.822 0.502 RESID 76 (Q): HA 4.056 4.056 4.054 0.002 RESID 76 (Q): CA 58.430 58.430 58.139 0.291 RESID 76 (Q): CB 29.430 29.430 29.024 0.406 RESID 76 (Q): H 7.844 7.844 7.776 0.068 RESID 77 (L): N 117.932 117.932 117.257 0.675 RESID 77 (L): HA 4.197 4.197 4.085 0.112 RESID 77 (L): CA 55.910 55.910 55.984 -0.074 RESID 77 (L): CB 45.404 45.404 42.356 3.048 RESID 77 (L): H 7.665 7.665 7.534 0.131 RESID 78 (T): N 110.323 110.323 110.930 -0.607 RESID 78 (T): HA 3.709 3.709 3.991 -0.282 RESID 78 (T): CA 59.750 59.750 59.474 0.276 RESID 78 (T): CB 69.110 69.110 68.981 0.129 RESID 78 (T): H 7.130 7.130 7.539 -0.409 RESID 79 (P): HA 4.246 4.246 4.298 -0.052 RESID 79 (P): CA 63.680 63.680 63.078 0.602 RESID 79 (P): CB 32.391 32.391 31.308 1.083 N HA C CA CB H RESID 3 (R): -0.543 -0.003 ----- 0.400 -0.473 0.354 RESID 4 (K): 1.239 -0.059 ----- 0.636 1.724 -0.275 RESID 5 (V): 2.780 -0.148 ----- 1.448 1.079 0.055 RESID 6 (A): -0.045 -0.199 ----- 0.652 0.883 0.733 RESID 7 (R): 0.874 0.101 ----- 0.380 0.600 0.185 RESID 8 (E): -0.594 -0.075 ----- 0.168 0.043 -0.143 RESID 9 (F): 1.911 -0.236 ----- 3.025 1.076 -0.136 RESID 10 (R): -0.916 0.380 ----- 0.385 0.910 -0.036 RESID 11 (H): -2.131 0.195 ----- 0.201 0.105 -0.136 RESID 12 (K): 2.093 0.154 ----- 0.394 0.299 0.106 RESID 13 (V): 0.274 -0.557 ----- 0.959 0.407 0.004 RESID 14 (D): -1.685 -0.067 ----- 0.174 0.220 0.442 RESID 15 (F): -0.684 0.030 ----- -0.478 1.138 -0.070 RESID 16 (L): -0.803 -0.191 ----- 1.087 2.346 -0.301 RESID 17 (I): 3.534 -0.237 ----- 1.670 1.597 0.804 RESID 18 (E): 1.066 0.193 ----- -0.548 1.240 -0.350 RESID 19 (N): 0.370 0.268 ----- -0.732 1.745 -0.377 RESID 20 (D): 9.662 -0.464 ----- 2.878 -0.287 0.381 RESID 21 (A): -1.341 0.229 ----- 0.352 0.555 0.217 RESID 22 (E): 0.646 0.141 ----- 0.674 2.818 -1.066 RESID 23 (K): 2.934 0.047 ----- 2.696 1.266 -0.534 RESID 24 (D): -1.437 0.006 ----- 0.502 -0.060 0.936 RESID 25 (Y): -0.027 0.091 ----- 0.255 -0.052 -0.698 RESID 26 (L): 0.974 -0.312 ----- 1.294 0.417 0.216 RESID 27 (Y): -1.148 -0.348 ----- 5.065 1.400 0.146 RESID 28 (D): 4.133 0.079 ----- 1.291 0.940 0.512 RESID 29 (V): 1.427 0.121 ----- -0.607 0.067 0.703 RESID 30 (L): 2.899 0.032 ----- 0.518 0.857 0.135 RESID 31 (R): 3.937 0.011 ----- 0.999 0.373 0.457 RESID 32 (M): 0.301 0.139 ----- 0.023 -0.307 0.456 RESID 33 (Y): 3.750 0.537 ----- -0.287 1.529 -0.010 RESID 34 (H): 2.314 -0.640 ----- 0.957 0.865 0.514 RESID 35 (Q): -4.756 -0.281 ----- 0.006 1.172 -1.105 RESID 36 (T): -0.707 -0.078 ----- 0.902 1.633 0.246 RESID 37 (M): 3.212 -0.542 ----- -0.059 1.503 1.412 RESID 38 (D): -3.636 0.241 ----- 0.432 -0.246 -0.156 RESID 39 (V): 3.106 0.202 ----- 1.196 1.469 -0.303 RESID 40 (A): 2.759 -0.179 ----- 0.632 0.134 0.324 RESID 41 (V): 3.196 -0.158 ----- 0.664 0.976 0.036 RESID 42 (L): -0.122 0.334 ----- 0.133 -1.029 -0.093 RESID 43 (V): -1.597 -0.433 ----- 2.395 1.349 0.235 RESID 44 (G): -1.809 ----- ----- 1.148 ----- 0.132 RESID 45 (D): -0.135 0.114 ----- -0.151 0.025 0.897 RESID 46 (L): 3.116 0.326 ----- 0.177 1.293 0.388 RESID 47 (K): 0.260 -0.041 ----- 0.689 0.845 0.348 RESID 48 (L): -4.061 0.125 ----- -0.128 -0.158 -0.607 RESID 49 (V): -2.308 0.396 ----- -0.132 2.488 -0.338 RESID 50 (I): 6.654 -0.318 ----- 1.160 -3.175 0.948 RESID 51 (N): -0.205 0.015 ----- -0.625 0.373 -0.660 RESID 52 (E): -2.557 0.072 ----- 1.537 0.420 -0.112 RESID 53 (P): ----- 0.003 ----- 1.038 1.069 ----- RESID 54 (S): 1.228 -0.139 ----- 1.078 -0.554 0.479 RESID 55 (R): -3.767 0.028 ----- 0.274 3.324 0.110 RESID 56 (L): -1.762 -0.184 ----- -0.297 1.660 -0.913 RESID 57 (P): ----- 0.501 ----- 0.015 1.343 ----- RESID 58 (L): 1.723 0.030 ----- 0.549 0.718 1.237 RESID 59 (F): -2.741 0.133 ----- 2.715 0.285 -0.527 RESID 60 (D): 1.978 0.134 ----- 1.332 0.679 -0.429 RESID 61 (A): -0.523 0.312 ----- -0.194 -0.008 -0.271 RESID 62 (I): -2.627 0.698 ----- 0.100 2.092 -0.076 RESID 63 (R): 0.166 -0.243 ----- 0.856 ----- -0.673 RESID 64 (P): ----- 0.189 ----- 0.200 1.136 ----- RESID 65 (L): -0.264 -0.045 ----- -0.383 0.426 0.649 RESID 66 (I): 1.751 0.640 ----- -4.293 -0.721 -0.029 RESID 67 (P): ----- 0.065 ----- 1.134 0.952 ----- RESID 68 (L): 1.463 -0.113 ----- 0.408 0.929 0.081 RESID 69 (K): -1.933 0.131 ----- -0.388 1.278 -0.036 RESID 70 (H): 0.500 0.834 ----- -3.481 5.329 -0.307 RESID 71 (Q): 2.491 -0.330 ----- 2.069 0.502 -0.731 RESID 72 (V): 0.084 0.116 ----- 0.604 0.236 0.450 RESID 73 (E): 1.773 -0.019 ----- 0.763 1.038 0.261 RESID 74 (Y): -1.333 -0.485 ----- 1.557 1.424 -0.134 RESID 75 (D): 2.086 -0.210 ----- 0.730 0.239 0.588 RESID 76 (Q): 0.502 0.002 ----- 0.291 0.406 0.068 RESID 77 (L): 0.675 0.112 ----- -0.074 3.048 0.131 RESID 78 (T): -0.607 -0.282 ----- 0.276 0.129 -0.409 RESID 79 (P): ----- -0.052 ----- 0.602 1.083 ----- DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 72 Average Difference: -0.514 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 79 Average Difference: -0.014 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 78 Average Difference: -0.577 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 76 Average Difference: -0.825 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 72 Average Difference: -0.060 +/- 0.507 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 5.037 -0.507 RESID 2 (D): CA 55.590 55.590 53.777 1.813 RESID 2 (D): CB 41.693 41.693 42.886 -1.193 RESID 3 (R): N 121.498 121.498 120.037 1.461 RESID 3 (R): HA 4.241 4.241 3.801 0.440 RESID 3 (R): CA 57.670 57.670 58.680 -1.010 RESID 3 (R): CB 30.510 30.510 29.043 1.467 RESID 3 (R): H 8.382 8.382 8.728 -0.346 RESID 4 (K): N 122.257 122.257 120.457 1.800 RESID 4 (K): HA 4.058 4.058 4.105 -0.047 RESID 4 (K): CA 59.710 59.710 59.331 0.379 RESID 4 (K): CB 33.276 33.276 32.107 1.169 RESID 4 (K): H 8.226 8.226 8.250 -0.024 RESID 5 (V): N 120.494 120.494 118.342 2.152 RESID 5 (V): HA 3.721 3.721 3.852 -0.131 RESID 5 (V): CA 66.650 66.650 65.245 1.405 RESID 5 (V): CB 32.074 32.074 31.028 1.046 RESID 5 (V): H 8.109 8.109 8.035 0.074 RESID 6 (A): N 123.149 123.149 123.409 -0.260 RESID 6 (A): HA 4.035 4.035 4.251 -0.216 RESID 6 (A): CA 55.890 55.890 55.272 0.618 RESID 6 (A): CB 19.260 19.260 18.317 0.943 RESID 6 (A): H 8.374 8.374 7.387 0.987 RESID 7 (R): N 119.587 119.587 118.848 0.739 RESID 7 (R): HA 4.001 4.001 3.889 0.112 RESID 7 (R): CA 59.770 59.770 59.148 0.623 RESID 7 (R): CB 30.770 30.770 30.023 0.747 RESID 7 (R): H 7.992 7.992 8.233 -0.241 RESID 8 (E): N 119.745 119.745 119.834 -0.089 RESID 8 (E): HA 4.058 4.058 4.105 -0.047 RESID 8 (E): CA 59.770 59.770 59.760 0.010 RESID 8 (E): CB 29.950 29.950 29.849 0.101 RESID 8 (E): H 8.165 8.165 7.986 0.179 RESID 9 (F): N 121.436 121.436 119.338 2.098 RESID 9 (F): HA 4.127 4.127 4.365 -0.238 RESID 9 (F): CA 63.020 63.020 59.823 3.197 RESID 9 (F): CB 39.623 39.623 38.536 1.087 RESID 9 (F): H 8.180 8.180 8.104 0.076 RESID 10 (R): N 119.028 119.028 120.082 -1.054 RESID 10 (R): HA 3.861 3.861 3.530 0.331 RESID 10 (R): CA 59.580 59.580 59.375 0.205 RESID 10 (R): CB 30.320 30.320 29.468 0.852 RESID 10 (R): H 7.910 7.910 7.964 -0.054 RESID 11 (H): N 116.563 116.563 118.580 -2.017 RESID 11 (H): HA 4.456 4.456 4.258 0.198 RESID 11 (H): CA 59.180 59.180 59.004 0.176 RESID 11 (H): CB 30.030 30.030 29.961 0.069 RESID 11 (H): H 8.001 8.001 8.274 -0.273 RESID 12 (K): N 120.773 120.773 119.047 1.726 RESID 12 (K): HA 4.008 4.008 3.917 0.091 RESID 12 (K): CA 59.980 59.980 59.560 0.420 RESID 12 (K): CB 32.693 32.693 32.337 0.355 RESID 12 (K): H 7.796 7.796 7.752 0.044 RESID 13 (V): N 120.125 120.125 120.252 -0.127 RESID 13 (V): HA 3.111 3.111 3.681 -0.570 RESID 13 (V): CA 68.180 68.180 67.080 1.100 RESID 13 (V): CB 32.140 32.140 31.488 0.652 RESID 13 (V): H 7.821 7.821 7.922 -0.101 RESID 14 (D): N 117.462 117.462 119.531 -2.069 RESID 14 (D): HA 4.262 4.262 4.377 -0.115 RESID 14 (D): CA 57.400 57.400 56.987 0.413 RESID 14 (D): CB 41.314 41.314 40.728 0.586 RESID 14 (D): H 8.276 8.276 7.780 0.496 RESID 15 (F): N 117.914 117.914 119.065 -1.151 RESID 15 (F): HA 4.362 4.362 4.275 0.087 RESID 15 (F): CA 60.190 60.190 60.645 -0.455 RESID 15 (F): CB 40.698 40.698 39.514 1.184 RESID 15 (F): H 7.664 7.664 7.716 -0.052 RESID 16 (L): N 116.737 116.737 117.447 -0.710 RESID 16 (L): HA 4.234 4.234 4.445 -0.211 RESID 16 (L): CA 56.420 56.420 55.248 1.173 RESID 16 (L): CB 45.078 45.078 42.628 2.450 RESID 16 (L): H 7.658 7.658 7.982 -0.325 RESID 17 (I): N 120.533 120.533 117.338 3.195 RESID 17 (I): HA 4.108 4.108 4.309 -0.201 RESID 17 (I): CA 60.540 60.540 59.295 1.245 RESID 17 (I): CB 38.357 38.357 37.496 0.861 RESID 17 (I): H 8.336 8.336 7.528 0.808 RESID 18 (E): N 124.531 124.531 123.110 1.421 RESID 18 (E): HA 4.210 4.210 4.069 0.141 RESID 18 (E): CA 58.600 58.600 58.963 -0.363 RESID 18 (E): CB 31.010 31.010 29.748 1.262 RESID 18 (E): H 8.276 8.276 8.641 -0.365 RESID 19 (N): N 117.630 117.630 118.261 -0.631 RESID 19 (N): HA 4.805 4.805 4.540 0.265 RESID 19 (N): CA 53.738 53.738 54.058 -0.320 RESID 19 (N): CB 41.178 41.178 39.035 2.143 RESID 19 (N): H 7.700 7.700 7.948 -0.248 RESID 20 (D): N 127.428 127.428 118.262 9.166 RESID 20 (D): HA 4.249 4.249 4.697 -0.448 RESID 20 (D): CA 58.850 58.850 56.571 2.279 RESID 20 (D): CB 41.314 41.314 41.451 -0.137 RESID 20 (D): H 8.998 8.998 8.567 0.431 RESID 21 (A): N 122.271 122.271 123.527 -1.256 RESID 21 (A): HA 4.260 4.260 4.172 0.088 RESID 21 (A): CA 56.000 56.000 55.275 0.725 RESID 21 (A): CB 18.650 18.650 18.349 0.301 RESID 21 (A): H 8.346 8.346 8.133 0.213 RESID 22 (E): N 118.716 118.716 118.235 0.481 RESID 22 (E): HA 4.114 4.114 4.029 0.085 RESID 22 (E): CA 60.360 60.360 59.866 0.494 RESID 22 (E): CB 31.772 31.772 28.953 2.819 RESID 22 (E): H 7.724 7.724 8.865 -1.141 RESID 23 (K): N 121.088 121.088 117.740 3.348 RESID 23 (K): HA 3.811 3.811 3.820 -0.009 RESID 23 (K): CA 61.670 61.670 59.039 2.631 RESID 23 (K): CB 33.070 33.070 31.855 1.215 RESID 23 (K): H 7.618 7.618 8.145 -0.527 RESID 24 (D): N 119.010 119.010 120.250 -1.240 RESID 24 (D): HA 4.489 4.489 4.380 0.109 RESID 24 (D): CA 58.510 58.510 57.413 1.097 RESID 24 (D): CB 40.837 40.837 40.416 0.421 RESID 24 (D): H 8.424 8.424 7.586 0.838 RESID 25 (Y): N 120.417 120.417 120.374 0.043 RESID 25 (Y): HA 4.243 4.243 4.114 0.129 RESID 25 (Y): CA 62.190 62.190 62.373 -0.183 RESID 25 (Y): CB 38.499 38.499 38.681 -0.182 RESID 25 (Y): H 7.676 7.676 8.250 -0.574 RESID 26 (L): N 120.960 120.960 119.841 1.119 RESID 26 (L): HA 3.601 3.601 3.932 -0.331 RESID 26 (L): CA 59.440 59.440 59.170 0.270 RESID 26 (L): CB 42.151 42.151 41.655 0.496 RESID 26 (L): H 7.965 7.965 7.964 0.001 RESID 27 (Y): N 116.521 116.521 118.027 -1.506 RESID 27 (Y): HA 3.776 3.776 4.148 -0.372 RESID 27 (Y): CA 64.410 64.410 59.093 5.317 RESID 27 (Y): CB 38.403 38.403 36.978 1.425 RESID 27 (Y): H 8.097 8.097 7.815 0.282 RESID 28 (D): N 123.384 123.384 119.018 4.366 RESID 28 (D): HA 4.476 4.476 4.429 0.047 RESID 28 (D): CA 58.540 58.540 57.459 1.081 RESID 28 (D): CB 41.394 41.394 40.392 1.002 RESID 28 (D): H 8.355 8.355 7.894 0.461 RESID 29 (V): N 121.272 121.272 120.429 0.843 RESID 29 (V): HA 3.713 3.713 3.781 -0.068 RESID 29 (V): CA 66.650 66.650 66.076 0.574 RESID 29 (V): CB 31.918 31.918 31.383 0.535 RESID 29 (V): H 8.252 8.252 8.357 -0.105 RESID 30 (L): N 122.443 122.443 119.670 2.773 RESID 30 (L): HA 4.043 4.043 4.091 -0.048 RESID 30 (L): CA 58.880 58.880 58.480 0.400 RESID 30 (L): CB 42.281 42.281 41.538 0.743 RESID 30 (L): H 7.987 7.987 8.155 -0.168 RESID 31 (R): N 122.386 122.386 119.094 3.292 RESID 31 (R): HA 4.016 4.016 4.011 0.005 RESID 31 (R): CA 60.380 60.380 59.774 0.606 RESID 31 (R): CB 30.400 30.400 30.349 0.051 RESID 31 (R): H 8.637 8.637 8.295 0.342 RESID 32 (M): N 120.006 120.006 119.564 0.442 RESID 32 (M): HA 4.359 4.359 4.203 0.156 RESID 32 (M): CA 58.490 58.490 58.072 0.418 RESID 32 (M): CB 31.677 31.677 32.012 -0.335 RESID 32 (M): H 8.327 8.327 8.381 -0.054 RESID 33 (Y): N 123.220 123.220 120.988 2.232 RESID 33 (Y): HA 4.724 4.724 4.188 0.536 RESID 33 (Y): CA 61.000 61.000 60.168 0.832 RESID 33 (Y): CB 39.687 39.687 37.842 1.845 RESID 33 (Y): H 8.054 8.054 8.419 -0.365 RESID 34 (H): N 120.860 120.860 117.152 3.708 RESID 34 (H): HA 3.776 3.776 4.067 -0.291 RESID 34 (H): CA 60.710 60.710 59.383 1.327 RESID 34 (H): CB 31.392 31.392 30.120 1.272 RESID 34 (H): H 8.548 8.548 7.908 0.640 RESID 35 (Q): N 113.582 113.582 118.951 -5.369 RESID 35 (Q): HA 4.000 4.000 4.249 -0.249 RESID 35 (Q): CA 58.680 58.680 58.463 0.217 RESID 35 (Q): CB 30.550 30.550 29.529 1.021 RESID 35 (Q): H 7.542 7.542 8.378 -0.836 RESID 36 (T): N 111.117 111.117 109.805 1.312 RESID 36 (T): HA 4.214 4.214 4.274 -0.060 RESID 36 (T): CA 63.980 63.980 62.730 1.250 RESID 36 (T): CB 71.670 71.670 69.631 2.039 RESID 36 (T): H 8.569 8.569 8.378 0.191 RESID 37 (M): N 120.444 120.444 119.068 1.376 RESID 37 (M): HA 3.740 3.740 4.229 -0.489 RESID 37 (M): CA 56.430 56.430 56.340 0.090 RESID 37 (M): CB 31.399 31.399 30.728 0.671 RESID 37 (M): H 9.542 9.542 7.658 1.884 RESID 38 (D): N 117.020 117.020 120.362 -3.342 RESID 38 (D): HA 4.944 4.944 5.018 -0.074 RESID 38 (D): CA 53.476 53.476 53.292 0.184 RESID 38 (D): CB 42.040 42.040 42.413 -0.373 RESID 38 (D): H 7.456 7.456 7.777 -0.321 RESID 39 (V): N 128.507 128.507 123.827 4.680 RESID 39 (V): HA 3.831 3.831 3.596 0.235 RESID 39 (V): CA 64.840 64.840 64.673 0.167 RESID 39 (V): CB 32.700 32.700 31.786 0.914 RESID 39 (V): H 8.425 8.425 8.656 -0.231 RESID 40 (A): N 125.621 125.621 122.172 3.449 RESID 40 (A): HA 3.987 3.987 4.090 -0.103 RESID 40 (A): CA 55.860 55.860 55.029 0.831 RESID 40 (A): CB 18.470 18.470 18.293 0.177 RESID 40 (A): H 7.998 7.998 8.216 -0.218 RESID 41 (V): N 122.132 122.132 119.095 3.037 RESID 41 (V): HA 3.571 3.571 3.734 -0.163 RESID 41 (V): CA 66.680 66.680 66.477 0.203 RESID 41 (V): CB 32.702 32.702 31.995 0.707 RESID 41 (V): H 7.663 7.663 7.391 0.272 RESID 42 (L): N 120.190 120.190 118.585 1.605 RESID 42 (L): HA 4.260 4.260 4.150 0.110 RESID 42 (L): CA 58.990 58.990 58.277 0.713 RESID 42 (L): CB 40.705 40.705 40.765 -0.060 RESID 42 (L): H 7.361 7.361 7.372 -0.011 RESID 43 (V): N 116.802 116.802 119.947 -3.145 RESID 43 (V): HA 3.417 3.417 3.476 -0.059 RESID 43 (V): CA 68.780 68.780 66.307 2.473 RESID 43 (V): CB 31.980 31.980 30.515 1.465 RESID 43 (V): H 8.062 8.062 7.726 0.336 RESID 44 (G): N 106.242 106.242 108.023 -1.781 RESID 44 (G): CA 48.316 48.316 47.404 0.912 RESID 44 (G): H 7.901 7.901 7.924 -0.023 RESID 45 (D): N 123.359 123.359 123.275 0.084 RESID 45 (D): HA 4.665 4.665 4.521 0.144 RESID 45 (D): CA 57.760 57.760 58.217 -0.457 RESID 45 (D): CB 40.868 40.868 40.763 0.105 RESID 45 (D): H 8.680 8.680 7.841 0.839 RESID 46 (L): N 123.201 123.201 120.515 2.686 RESID 46 (L): HA 4.066 4.066 3.925 0.141 RESID 46 (L): CA 58.120 58.120 58.216 -0.096 RESID 46 (L): CB 42.999 42.999 42.025 0.974 RESID 46 (L): H 9.018 9.018 8.561 0.457 RESID 47 (K): N 119.196 119.196 119.178 0.018 RESID 47 (K): HA 3.970 3.970 4.053 -0.083 RESID 47 (K): CA 60.290 60.290 59.490 0.800 RESID 47 (K): CB 33.141 33.141 32.142 0.999 RESID 47 (K): H 8.017 8.017 7.806 0.211 RESID 48 (L): N 116.358 116.358 119.732 -3.374 RESID 48 (L): HA 4.161 4.161 3.899 0.262 RESID 48 (L): CA 57.670 57.670 58.141 -0.471 RESID 48 (L): CB 42.160 42.160 42.221 -0.061 RESID 48 (L): H 7.143 7.143 7.588 -0.445 RESID 49 (V): N 112.662 112.662 114.754 -2.092 RESID 49 (V): HA 4.473 4.473 3.931 0.542 RESID 49 (V): CA 62.060 62.060 62.696 -0.636 RESID 49 (V): CB 35.166 35.166 32.016 3.151 RESID 49 (V): H 7.266 7.266 7.498 -0.232 RESID 50 (I): N 124.631 124.631 118.052 6.579 RESID 50 (I): HA 3.845 3.845 4.260 -0.415 RESID 50 (I): CA 61.590 61.590 60.510 1.081 RESID 50 (I): CB 35.161 35.161 39.034 -3.873 RESID 50 (I): H 8.475 8.475 7.704 0.772 RESID 51 (N): N 119.027 119.027 119.177 -0.150 RESID 51 (N): HA 4.707 4.707 4.550 0.157 RESID 51 (N): CA 53.448 53.448 53.958 -0.510 RESID 51 (N): CB 38.961 38.961 38.511 0.450 RESID 51 (N): H 7.347 7.347 8.001 -0.654 RESID 52 (E): N 115.889 115.889 118.389 -2.500 RESID 52 (E): HA 4.888 4.888 4.786 0.102 RESID 52 (E): CA 54.785 54.785 53.118 1.667 RESID 52 (E): CB 31.020 31.020 30.698 0.322 RESID 52 (E): H 7.438 7.438 7.599 -0.161 RESID 53 (P): HA 4.210 4.210 4.192 0.018 RESID 53 (P): CA 66.960 66.960 65.847 1.113 RESID 53 (P): CB 32.948 32.948 31.795 1.153 RESID 54 (S): N 113.711 113.711 112.908 0.803 RESID 54 (S): HA 4.173 4.173 4.289 -0.116 RESID 54 (S): CA 61.650 61.650 60.408 1.242 RESID 54 (S): CB 62.930 62.930 63.363 -0.433 RESID 54 (S): H 8.946 8.946 8.341 0.605 RESID 55 (R): N 116.455 116.455 119.959 -3.504 RESID 55 (R): HA 4.404 4.404 4.422 -0.018 RESID 55 (R): CA 57.310 57.310 56.877 0.434 RESID 55 (R): CB 33.612 33.612 30.402 3.210 RESID 55 (R): H 7.759 7.759 7.568 0.191 RESID 56 (L): N 121.468 121.468 123.271 -1.803 RESID 56 (L): HA 4.135 4.135 4.231 -0.096 RESID 56 (L): CA 59.900 59.900 59.865 0.035 RESID 56 (L): CB 40.997 40.997 39.475 1.522 RESID 56 (L): H 7.472 7.472 8.368 -0.896 RESID 57 (P): HA 4.696 4.696 4.203 0.493 RESID 57 (P): CA 66.180 66.180 66.161 0.019 RESID 57 (P): CB 32.390 32.390 31.114 1.276 RESID 58 (L): N 119.923 119.923 117.791 2.132 RESID 58 (L): HA 4.050 4.050 4.146 -0.096 RESID 58 (L): CA 58.320 58.320 57.660 0.659 RESID 58 (L): CB 42.028 42.028 41.599 0.429 RESID 58 (L): H 8.734 8.734 7.608 1.126 RESID 59 (F): N 116.632 116.632 121.075 -4.443 RESID 59 (F): HA 4.479 4.479 4.288 0.191 RESID 59 (F): CA 63.080 63.080 61.821 1.259 RESID 59 (F): CB 38.852 38.852 39.047 -0.195 RESID 59 (F): H 8.312 8.312 8.677 -0.365 RESID 60 (D): N 120.603 120.603 117.728 2.875 RESID 60 (D): HA 4.671 4.671 4.451 0.220 RESID 60 (D): CA 57.870 57.870 56.401 1.469 RESID 60 (D): CB 41.541 41.541 40.610 0.931 RESID 60 (D): H 7.462 7.462 7.796 -0.334 RESID 61 (A): N 122.470 122.470 121.942 0.528 RESID 61 (A): HA 4.261 4.261 3.985 0.276 RESID 61 (A): CA 54.546 54.546 54.115 0.431 RESID 61 (A): CB 18.880 18.880 18.715 0.165 RESID 61 (A): H 7.664 7.664 7.477 0.187 RESID 62 (I): N 115.525 115.525 118.076 -2.551 RESID 62 (I): HA 3.682 3.682 2.979 0.703 RESID 62 (I): CA 63.420 63.420 63.623 -0.203 RESID 62 (I): CB 40.155 40.155 37.872 2.283 RESID 62 (I): H 7.653 7.653 7.639 0.014 RESID 63 (R): N 121.016 121.016 120.209 0.807 RESID 63 (R): HA 3.474 3.474 3.392 0.082 RESID 63 (R): CA 62.370 62.370 61.356 1.014 RESID 63 (R): H 6.917 6.917 7.115 -0.198 RESID 64 (P): HA 4.311 4.311 4.110 0.201 RESID 64 (P): CA 65.740 65.740 65.581 0.159 RESID 64 (P): CB 32.187 32.187 31.010 1.177 RESID 65 (L): N 114.713 114.713 115.809 -1.096 RESID 65 (L): HA 3.920 3.920 4.063 -0.143 RESID 65 (L): CA 55.660 55.660 56.110 -0.450 RESID 65 (L): CB 42.108 42.108 41.893 0.215 RESID 65 (L): H 8.074 8.074 7.458 0.616 RESID 66 (I): N 120.129 120.129 118.801 1.328 RESID 66 (I): HA 4.305 4.305 4.112 0.193 RESID 66 (I): CA 56.760 56.760 61.579 -4.819 RESID 66 (I): CB 36.644 36.644 37.541 -0.897 RESID 66 (I): H 7.398 7.398 7.568 -0.170 RESID 67 (P): HA 4.305 4.305 4.318 -0.013 RESID 67 (P): CA 63.640 63.640 62.873 0.767 RESID 67 (P): CB 33.289 33.289 32.364 0.925 RESID 68 (L): N 124.673 124.673 123.466 1.207 RESID 68 (L): HA 3.850 3.850 3.982 -0.132 RESID 68 (L): CA 59.620 59.620 59.390 0.230 RESID 68 (L): CB 42.467 42.467 42.025 0.442 RESID 68 (L): H 8.471 8.471 8.345 0.126 RESID 69 (K): N 115.247 115.247 118.697 -3.450 RESID 69 (K): HA 4.169 4.169 3.979 0.190 RESID 69 (K): CA 59.020 59.020 59.481 -0.461 RESID 69 (K): CB 32.506 32.506 32.002 0.504 RESID 69 (K): H 8.536 8.536 8.350 0.186 RESID 70 (H): N 118.849 118.849 116.219 2.630 RESID 70 (H): HA 5.225 5.225 4.381 0.844 RESID 70 (H): CA 54.889 54.889 58.453 -3.564 RESID 70 (H): CB 35.038 35.038 29.524 5.514 RESID 70 (H): H 8.060 8.060 8.438 -0.378 RESID 71 (Q): N 122.130 122.130 118.858 3.272 RESID 71 (Q): HA 3.699 3.699 4.068 -0.369 RESID 71 (Q): CA 61.690 61.690 59.023 2.667 RESID 71 (Q): CB 29.250 29.250 28.372 0.878 RESID 71 (Q): H 7.732 7.732 8.379 -0.647 RESID 72 (V): N 119.182 119.182 119.916 -0.734 RESID 72 (V): HA 3.808 3.808 3.677 0.131 RESID 72 (V): CA 67.220 67.220 66.939 0.281 RESID 72 (V): CB 31.814 31.814 31.070 0.744 RESID 72 (V): H 8.203 8.203 7.967 0.236 RESID 73 (E): N 121.878 121.878 120.683 1.195 RESID 73 (E): HA 3.978 3.978 4.024 -0.046 RESID 73 (E): CA 60.100 60.100 59.376 0.724 RESID 73 (E): CB 30.660 30.660 29.653 1.007 RESID 73 (E): H 8.136 8.136 7.894 0.242 RESID 74 (Y): N 119.780 119.780 120.609 -0.829 RESID 74 (Y): HA 3.677 3.677 4.095 -0.418 RESID 74 (Y): CA 63.310 63.310 61.577 1.733 RESID 74 (Y): CB 40.020 40.020 38.298 1.722 RESID 74 (Y): H 8.491 8.491 8.451 0.040 RESID 75 (D): N 120.231 120.231 118.665 1.566 RESID 75 (D): HA 4.143 4.143 4.536 -0.393 RESID 75 (D): CA 57.560 57.560 57.489 0.071 RESID 75 (D): CB 40.578 40.578 40.808 -0.230 RESID 75 (D): H 8.566 8.566 8.445 0.121 RESID 76 (Q): N 118.324 118.324 117.124 1.200 RESID 76 (Q): HA 4.056 4.056 4.105 -0.049 RESID 76 (Q): CA 58.430 58.430 58.242 0.188 RESID 76 (Q): CB 29.430 29.430 29.210 0.220 RESID 76 (Q): H 7.844 7.844 7.995 -0.151 RESID 77 (L): N 117.932 117.932 116.265 1.667 RESID 77 (L): HA 4.197 4.197 4.249 -0.052 RESID 77 (L): CA 55.910 55.910 56.183 -0.273 RESID 77 (L): CB 45.404 45.404 42.371 3.033 RESID 77 (L): H 7.665 7.665 7.564 0.101 RESID 78 (T): N 110.323 110.323 111.715 -1.392 RESID 78 (T): HA 3.709 3.709 4.151 -0.442 RESID 78 (T): CA 59.750 59.750 65.575 -5.824 RESID 78 (T): CB 69.110 69.110 67.502 1.608 RESID 78 (T): H 7.130 7.130 7.867 -0.737 RESID 79 (P): HA 4.246 4.246 4.787 -0.541 RESID 79 (P): CA 63.680 63.680 62.379 1.301 RESID 79 (P): CB 32.391 32.391 32.661 -0.270 N HA C CA CB H RESID 3 (R): 1.461 0.440 ----- -1.010 1.467 -0.346 RESID 4 (K): 1.800 -0.047 ----- 0.379 1.169 -0.024 RESID 5 (V): 2.152 -0.131 ----- 1.405 1.046 0.074 RESID 6 (A): -0.260 -0.216 ----- 0.618 0.943 0.987 RESID 7 (R): 0.739 0.112 ----- 0.623 0.747 -0.241 RESID 8 (E): -0.089 -0.047 ----- 0.010 0.101 0.179 RESID 9 (F): 2.098 -0.238 ----- 3.197 1.087 0.076 RESID 10 (R): -1.054 0.331 ----- 0.205 0.852 -0.054 RESID 11 (H): -2.017 0.198 ----- 0.176 0.069 -0.273 RESID 12 (K): 1.726 0.091 ----- 0.420 0.355 0.044 RESID 13 (V): -0.127 -0.570 ----- 1.100 0.652 -0.101 RESID 14 (D): -2.069 -0.115 ----- 0.413 0.586 0.496 RESID 15 (F): -1.151 0.087 ----- -0.455 1.184 -0.052 RESID 16 (L): -0.710 -0.211 ----- 1.173 2.450 -0.325 RESID 17 (I): 3.195 -0.201 ----- 1.245 0.861 0.808 RESID 18 (E): 1.421 0.141 ----- -0.363 1.262 -0.365 RESID 19 (N): -0.631 0.265 ----- -0.320 2.143 -0.248 RESID 20 (D): 9.166 -0.448 ----- 2.279 -0.137 0.431 RESID 21 (A): -1.256 0.088 ----- 0.725 0.301 0.213 RESID 22 (E): 0.481 0.085 ----- 0.494 2.819 -1.141 RESID 23 (K): 3.348 -0.009 ----- 2.631 1.215 -0.527 RESID 24 (D): -1.240 0.109 ----- 1.097 0.421 0.838 RESID 25 (Y): 0.043 0.129 ----- -0.183 -0.182 -0.574 RESID 26 (L): 1.119 -0.331 ----- 0.270 0.496 0.001 RESID 27 (Y): -1.506 -0.372 ----- 5.317 1.425 0.282 RESID 28 (D): 4.366 0.047 ----- 1.081 1.002 0.461 RESID 29 (V): 0.843 -0.068 ----- 0.574 0.535 -0.105 RESID 30 (L): 2.773 -0.048 ----- 0.400 0.743 -0.168 RESID 31 (R): 3.292 0.005 ----- 0.606 0.051 0.342 RESID 32 (M): 0.442 0.156 ----- 0.418 -0.335 -0.054 RESID 33 (Y): 2.232 0.536 ----- 0.832 1.845 -0.365 RESID 34 (H): 3.708 -0.291 ----- 1.327 1.272 0.640 RESID 35 (Q): -5.369 -0.249 ----- 0.217 1.021 -0.836 RESID 36 (T): 1.312 -0.060 ----- 1.250 2.039 0.191 RESID 37 (M): 1.376 -0.489 ----- 0.090 0.671 1.884 RESID 38 (D): -3.342 -0.074 ----- 0.184 -0.373 -0.321 RESID 39 (V): 4.680 0.235 ----- 0.167 0.914 -0.231 RESID 40 (A): 3.449 -0.103 ----- 0.831 0.177 -0.218 RESID 41 (V): 3.037 -0.163 ----- 0.203 0.707 0.272 RESID 42 (L): 1.605 0.110 ----- 0.713 -0.060 -0.011 RESID 43 (V): -3.145 -0.059 ----- 2.473 1.465 0.336 RESID 44 (G): -1.781 ----- ----- 0.912 ----- -0.023 RESID 45 (D): 0.084 0.144 ----- -0.457 0.105 0.839 RESID 46 (L): 2.686 0.141 ----- -0.096 0.974 0.457 RESID 47 (K): 0.018 -0.083 ----- 0.800 0.999 0.211 RESID 48 (L): -3.374 0.262 ----- -0.471 -0.061 -0.445 RESID 49 (V): -2.092 0.542 ----- -0.636 3.151 -0.232 RESID 50 (I): 6.579 -0.415 ----- 1.081 -3.873 0.772 RESID 51 (N): -0.150 0.157 ----- -0.510 0.450 -0.654 RESID 52 (E): -2.500 0.102 ----- 1.667 0.322 -0.161 RESID 53 (P): ----- 0.018 ----- 1.113 1.153 ----- RESID 54 (S): 0.803 -0.116 ----- 1.242 -0.433 0.605 RESID 55 (R): -3.504 -0.018 ----- 0.434 3.210 0.191 RESID 56 (L): -1.803 -0.096 ----- 0.035 1.522 -0.896 RESID 57 (P): ----- 0.493 ----- 0.019 1.276 ----- RESID 58 (L): 2.132 -0.096 ----- 0.659 0.429 1.126 RESID 59 (F): -4.443 0.191 ----- 1.259 -0.195 -0.365 RESID 60 (D): 2.875 0.220 ----- 1.469 0.931 -0.334 RESID 61 (A): 0.528 0.276 ----- 0.431 0.165 0.187 RESID 62 (I): -2.551 0.703 ----- -0.203 2.283 0.014 RESID 63 (R): 0.807 0.082 ----- 1.014 ----- -0.198 RESID 64 (P): ----- 0.201 ----- 0.159 1.177 ----- RESID 65 (L): -1.096 -0.143 ----- -0.450 0.215 0.616 RESID 66 (I): 1.328 0.193 ----- -4.819 -0.897 -0.170 RESID 67 (P): ----- -0.013 ----- 0.767 0.925 ----- RESID 68 (L): 1.207 -0.132 ----- 0.230 0.442 0.126 RESID 69 (K): -3.450 0.190 ----- -0.461 0.504 0.186 RESID 70 (H): 2.630 0.844 ----- -3.564 5.514 -0.378 RESID 71 (Q): 3.272 -0.369 ----- 2.667 0.878 -0.647 RESID 72 (V): -0.734 0.131 ----- 0.281 0.744 0.236 RESID 73 (E): 1.195 -0.046 ----- 0.724 1.007 0.242 RESID 74 (Y): -0.829 -0.418 ----- 1.733 1.722 0.040 RESID 75 (D): 1.566 -0.393 ----- 0.071 -0.230 0.121 RESID 76 (Q): 1.200 -0.049 ----- 0.188 0.220 -0.151 RESID 77 (L): 1.667 -0.052 ----- -0.273 3.033 0.101 RESID 78 (T): -1.392 -0.442 ----- -5.824 1.608 -0.737 RESID 79 (P): ----- -0.541 ----- 1.301 -0.270 ----- DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 72 Average Difference: -0.539 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 79 Average Difference: -0.001 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 78 Average Difference: -0.476 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 76 Average Difference: -0.827 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 72 Average Difference: -0.037 +/- 0.499 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.723 -0.193 RESID 2 (D): CA 55.590 55.590 54.391 1.199 RESID 2 (D): CB 41.693 41.693 40.863 0.830 RESID 3 (R): N 121.498 121.498 120.355 1.143 RESID 3 (R): HA 4.241 4.241 4.384 -0.143 RESID 3 (R): CA 57.670 57.670 56.255 1.415 RESID 3 (R): CB 30.510 30.510 31.349 -0.839 RESID 3 (R): H 8.382 8.382 8.051 0.331 RESID 4 (K): N 122.257 122.257 121.596 0.661 RESID 4 (K): HA 4.058 4.058 4.146 -0.088 RESID 4 (K): CA 59.710 59.710 59.093 0.618 RESID 4 (K): CB 33.276 33.276 32.350 0.926 RESID 4 (K): H 8.226 8.226 8.260 -0.034 RESID 5 (V): N 120.494 120.494 118.413 2.081 RESID 5 (V): HA 3.721 3.721 3.803 -0.082 RESID 5 (V): CA 66.650 66.650 65.392 1.258 RESID 5 (V): CB 32.074 32.074 30.984 1.090 RESID 5 (V): H 8.109 8.109 8.047 0.062 RESID 6 (A): N 123.149 123.149 122.746 0.403 RESID 6 (A): HA 4.035 4.035 4.239 -0.204 RESID 6 (A): CA 55.890 55.890 55.284 0.606 RESID 6 (A): CB 19.260 19.260 18.323 0.937 RESID 6 (A): H 8.374 8.374 7.593 0.781 RESID 7 (R): N 119.587 119.587 118.471 1.116 RESID 7 (R): HA 4.001 4.001 3.891 0.110 RESID 7 (R): CA 59.770 59.770 59.308 0.462 RESID 7 (R): CB 30.770 30.770 30.201 0.569 RESID 7 (R): H 7.992 7.992 7.966 0.026 RESID 8 (E): N 119.745 119.745 120.448 -0.703 RESID 8 (E): HA 4.058 4.058 4.070 -0.012 RESID 8 (E): CA 59.770 59.770 59.968 -0.197 RESID 8 (E): CB 29.950 29.950 29.552 0.398 RESID 8 (E): H 8.165 8.165 8.276 -0.111 RESID 9 (F): N 121.436 121.436 119.750 1.686 RESID 9 (F): HA 4.127 4.127 4.484 -0.357 RESID 9 (F): CA 63.020 63.020 60.023 2.997 RESID 9 (F): CB 39.623 39.623 38.687 0.936 RESID 9 (F): H 8.180 8.180 8.159 0.021 RESID 10 (R): N 119.028 119.028 120.001 -0.973 RESID 10 (R): HA 3.861 3.861 3.549 0.312 RESID 10 (R): CA 59.580 59.580 58.738 0.842 RESID 10 (R): CB 30.320 30.320 29.136 1.184 RESID 10 (R): H 7.910 7.910 7.989 -0.079 RESID 11 (H): N 116.563 116.563 118.922 -2.359 RESID 11 (H): HA 4.456 4.456 4.239 0.217 RESID 11 (H): CA 59.180 59.180 59.824 -0.644 RESID 11 (H): CB 30.030 30.030 30.030 -0.000 RESID 11 (H): H 8.001 8.001 8.123 -0.122 RESID 12 (K): N 120.773 120.773 119.475 1.298 RESID 12 (K): HA 4.008 4.008 4.250 -0.242 RESID 12 (K): CA 59.980 59.980 59.683 0.297 RESID 12 (K): CB 32.693 32.693 32.107 0.586 RESID 12 (K): H 7.796 7.796 7.883 -0.087 RESID 13 (V): N 120.125 120.125 120.688 -0.563 RESID 13 (V): HA 3.111 3.111 3.613 -0.502 RESID 13 (V): CA 68.180 68.180 67.296 0.884 RESID 13 (V): CB 32.140 32.140 31.862 0.278 RESID 13 (V): H 7.821 7.821 7.873 -0.052 RESID 14 (D): N 117.462 117.462 119.238 -1.776 RESID 14 (D): HA 4.262 4.262 4.290 -0.028 RESID 14 (D): CA 57.400 57.400 57.307 0.093 RESID 14 (D): CB 41.314 41.314 41.030 0.284 RESID 14 (D): H 8.276 8.276 7.796 0.480 RESID 15 (F): N 117.914 117.914 119.273 -1.359 RESID 15 (F): HA 4.362 4.362 4.275 0.087 RESID 15 (F): CA 60.190 60.190 60.259 -0.069 RESID 15 (F): CB 40.698 40.698 39.469 1.229 RESID 15 (F): H 7.664 7.664 7.743 -0.079 RESID 16 (L): N 116.737 116.737 116.656 0.081 RESID 16 (L): HA 4.234 4.234 4.072 0.162 RESID 16 (L): CA 56.420 56.420 54.531 1.889 RESID 16 (L): CB 45.078 45.078 42.296 2.782 RESID 16 (L): H 7.658 7.658 7.856 -0.198 RESID 17 (I): N 120.533 120.533 117.298 3.235 RESID 17 (I): HA 4.108 4.108 4.288 -0.180 RESID 17 (I): CA 60.540 60.540 58.961 1.579 RESID 17 (I): CB 38.357 38.357 37.368 0.989 RESID 17 (I): H 8.336 8.336 7.141 1.195 RESID 18 (E): N 124.531 124.531 121.757 2.774 RESID 18 (E): HA 4.210 4.210 3.985 0.225 RESID 18 (E): CA 58.600 58.600 59.139 -0.539 RESID 18 (E): CB 31.010 31.010 29.599 1.411 RESID 18 (E): H 8.276 8.276 8.599 -0.323 RESID 19 (N): N 117.630 117.630 116.494 1.136 RESID 19 (N): HA 4.805 4.805 4.643 0.162 RESID 19 (N): CA 53.738 53.738 54.114 -0.376 RESID 19 (N): CB 41.178 41.178 39.431 1.747 RESID 19 (N): H 7.700 7.700 7.895 -0.195 RESID 20 (D): N 127.428 127.428 118.862 8.566 RESID 20 (D): HA 4.249 4.249 4.606 -0.357 RESID 20 (D): CA 58.850 58.850 56.567 2.283 RESID 20 (D): CB 41.314 41.314 41.532 -0.218 RESID 20 (D): H 8.998 8.998 8.572 0.426 RESID 21 (A): N 122.271 122.271 123.433 -1.162 RESID 21 (A): HA 4.260 4.260 4.113 0.147 RESID 21 (A): CA 56.000 56.000 55.113 0.887 RESID 21 (A): CB 18.650 18.650 18.219 0.431 RESID 21 (A): H 8.346 8.346 8.120 0.226 RESID 22 (E): N 118.716 118.716 118.616 0.100 RESID 22 (E): HA 4.114 4.114 3.974 0.140 RESID 22 (E): CA 60.360 60.360 60.212 0.148 RESID 22 (E): CB 31.772 31.772 28.989 2.783 RESID 22 (E): H 7.724 7.724 8.858 -1.134 RESID 23 (K): N 121.088 121.088 117.463 3.625 RESID 23 (K): HA 3.811 3.811 3.826 -0.015 RESID 23 (K): CA 61.670 61.670 58.974 2.696 RESID 23 (K): CB 33.070 33.070 31.723 1.347 RESID 23 (K): H 7.618 7.618 8.022 -0.404 RESID 24 (D): N 119.010 119.010 120.275 -1.265 RESID 24 (D): HA 4.489 4.489 4.154 0.335 RESID 24 (D): CA 58.510 58.510 57.197 1.313 RESID 24 (D): CB 40.837 40.837 40.535 0.302 RESID 24 (D): H 8.424 8.424 7.631 0.793 RESID 25 (Y): N 120.417 120.417 120.205 0.212 RESID 25 (Y): HA 4.243 4.243 4.117 0.126 RESID 25 (Y): CA 62.190 62.190 62.100 0.090 RESID 25 (Y): CB 38.499 38.499 38.577 -0.078 RESID 25 (Y): H 7.676 7.676 8.162 -0.486 RESID 26 (L): N 120.960 120.960 119.544 1.416 RESID 26 (L): HA 3.601 3.601 3.999 -0.398 RESID 26 (L): CA 59.440 59.440 58.886 0.553 RESID 26 (L): CB 42.151 42.151 41.709 0.442 RESID 26 (L): H 7.965 7.965 7.858 0.107 RESID 27 (Y): N 116.521 116.521 118.093 -1.572 RESID 27 (Y): HA 3.776 3.776 4.132 -0.356 RESID 27 (Y): CA 64.410 64.410 58.544 5.866 RESID 27 (Y): CB 38.403 38.403 36.935 1.468 RESID 27 (Y): H 8.097 8.097 7.858 0.239 RESID 28 (D): N 123.384 123.384 119.486 3.898 RESID 28 (D): HA 4.476 4.476 4.372 0.104 RESID 28 (D): CA 58.540 58.540 57.818 0.722 RESID 28 (D): CB 41.394 41.394 40.795 0.599 RESID 28 (D): H 8.355 8.355 7.852 0.503 RESID 29 (V): N 121.272 121.272 120.253 1.019 RESID 29 (V): HA 3.713 3.713 3.630 0.083 RESID 29 (V): CA 66.650 66.650 66.901 -0.251 RESID 29 (V): CB 31.918 31.918 31.917 0.001 RESID 29 (V): H 8.252 8.252 7.931 0.321 RESID 30 (L): N 122.443 122.443 119.583 2.860 RESID 30 (L): HA 4.043 4.043 4.085 -0.042 RESID 30 (L): CA 58.880 58.880 58.250 0.630 RESID 30 (L): CB 42.281 42.281 41.504 0.777 RESID 30 (L): H 7.987 7.987 7.864 0.123 RESID 31 (R): N 122.386 122.386 118.302 4.084 RESID 31 (R): HA 4.016 4.016 3.988 0.028 RESID 31 (R): CA 60.380 60.380 59.767 0.613 RESID 31 (R): CB 30.400 30.400 30.073 0.327 RESID 31 (R): H 8.637 8.637 8.353 0.284 RESID 32 (M): N 120.006 120.006 118.729 1.277 RESID 32 (M): HA 4.359 4.359 4.204 0.155 RESID 32 (M): CA 58.490 58.490 59.063 -0.573 RESID 32 (M): CB 31.677 31.677 32.227 -0.551 RESID 32 (M): H 8.327 8.327 8.010 0.317 RESID 33 (Y): N 123.220 123.220 119.860 3.360 RESID 33 (Y): HA 4.724 4.724 4.169 0.555 RESID 33 (Y): CA 61.000 61.000 60.946 0.054 RESID 33 (Y): CB 39.687 39.687 37.889 1.798 RESID 33 (Y): H 8.054 8.054 8.051 0.003 RESID 34 (H): N 120.860 120.860 118.001 2.859 RESID 34 (H): HA 3.776 3.776 4.413 -0.637 RESID 34 (H): CA 60.710 60.710 59.657 1.053 RESID 34 (H): CB 31.392 31.392 30.632 0.760 RESID 34 (H): H 8.548 8.548 7.942 0.606 RESID 35 (Q): N 113.582 113.582 118.458 -4.876 RESID 35 (Q): HA 4.000 4.000 4.305 -0.305 RESID 35 (Q): CA 58.680 58.680 58.262 0.418 RESID 35 (Q): CB 30.550 30.550 29.444 1.107 RESID 35 (Q): H 7.542 7.542 8.588 -1.046 RESID 36 (T): N 111.117 111.117 110.926 0.191 RESID 36 (T): HA 4.214 4.214 4.328 -0.114 RESID 36 (T): CA 63.980 63.980 62.241 1.739 RESID 36 (T): CB 71.670 71.670 69.887 1.783 RESID 36 (T): H 8.569 8.569 8.283 0.286 RESID 37 (M): N 120.444 120.444 118.439 2.005 RESID 37 (M): HA 3.740 3.740 4.468 -0.728 RESID 37 (M): CA 56.430 56.430 56.477 -0.047 RESID 37 (M): CB 31.399 31.399 30.439 0.960 RESID 37 (M): H 9.542 9.542 7.926 1.616 RESID 38 (D): N 117.020 117.020 120.261 -3.241 RESID 38 (D): HA 4.944 4.944 4.754 0.190 RESID 38 (D): CA 53.476 53.476 53.227 0.249 RESID 38 (D): CB 42.040 42.040 42.594 -0.554 RESID 38 (D): H 7.456 7.456 7.734 -0.278 RESID 39 (V): N 128.507 128.507 126.252 2.255 RESID 39 (V): HA 3.831 3.831 3.521 0.310 RESID 39 (V): CA 64.840 64.840 64.331 0.509 RESID 39 (V): CB 32.700 32.700 31.556 1.144 RESID 39 (V): H 8.425 8.425 8.535 -0.110 RESID 40 (A): N 125.621 125.621 122.281 3.340 RESID 40 (A): HA 3.987 3.987 4.056 -0.069 RESID 40 (A): CA 55.860 55.860 55.006 0.854 RESID 40 (A): CB 18.470 18.470 18.337 0.133 RESID 40 (A): H 7.998 7.998 7.644 0.354 RESID 41 (V): N 122.132 122.132 118.894 3.238 RESID 41 (V): HA 3.571 3.571 3.785 -0.214 RESID 41 (V): CA 66.680 66.680 64.837 1.843 RESID 41 (V): CB 32.702 32.702 31.033 1.669 RESID 41 (V): H 7.663 7.663 7.566 0.097 RESID 42 (L): N 120.190 120.190 120.538 -0.348 RESID 42 (L): HA 4.260 4.260 3.891 0.369 RESID 42 (L): CA 58.990 58.990 58.959 0.031 RESID 42 (L): CB 40.705 40.705 41.644 -0.939 RESID 42 (L): H 7.361 7.361 7.333 0.028 RESID 43 (V): N 116.802 116.802 118.359 -1.557 RESID 43 (V): HA 3.417 3.417 3.465 -0.048 RESID 43 (V): CA 68.780 68.780 66.833 1.947 RESID 43 (V): CB 31.980 31.980 31.140 0.840 RESID 43 (V): H 8.062 8.062 7.711 0.351 RESID 44 (G): N 106.242 106.242 107.383 -1.141 RESID 44 (G): CA 48.316 48.316 47.196 1.121 RESID 44 (G): H 7.901 7.901 7.679 0.222 RESID 45 (D): N 123.359 123.359 123.920 -0.561 RESID 45 (D): HA 4.665 4.665 4.500 0.165 RESID 45 (D): CA 57.760 57.760 57.946 -0.186 RESID 45 (D): CB 40.868 40.868 40.656 0.212 RESID 45 (D): H 8.680 8.680 7.863 0.817 RESID 46 (L): N 123.201 123.201 120.381 2.820 RESID 46 (L): HA 4.066 4.066 3.884 0.182 RESID 46 (L): CA 58.120 58.120 58.705 -0.585 RESID 46 (L): CB 42.999 42.999 42.071 0.928 RESID 46 (L): H 9.018 9.018 8.630 0.388 RESID 47 (K): N 119.196 119.196 119.330 -0.134 RESID 47 (K): HA 3.970 3.970 3.955 0.015 RESID 47 (K): CA 60.290 60.290 59.782 0.508 RESID 47 (K): CB 33.141 33.141 32.202 0.939 RESID 47 (K): H 8.017 8.017 7.777 0.240 RESID 48 (L): N 116.358 116.358 119.167 -2.809 RESID 48 (L): HA 4.161 4.161 3.932 0.229 RESID 48 (L): CA 57.670 57.670 57.657 0.013 RESID 48 (L): CB 42.160 42.160 42.013 0.147 RESID 48 (L): H 7.143 7.143 7.734 -0.591 RESID 49 (V): N 112.662 112.662 115.794 -3.132 RESID 49 (V): HA 4.473 4.473 4.062 0.411 RESID 49 (V): CA 62.060 62.060 62.431 -0.371 RESID 49 (V): CB 35.166 35.166 32.712 2.454 RESID 49 (V): H 7.266 7.266 7.560 -0.294 RESID 50 (I): N 124.631 124.631 118.972 5.659 RESID 50 (I): HA 3.845 3.845 4.315 -0.470 RESID 50 (I): CA 61.590 61.590 60.677 0.913 RESID 50 (I): CB 35.161 35.161 39.005 -3.844 RESID 50 (I): H 8.475 8.475 7.528 0.947 RESID 51 (N): N 119.027 119.027 119.731 -0.704 RESID 51 (N): HA 4.707 4.707 4.459 0.248 RESID 51 (N): CA 53.448 53.448 52.810 0.638 RESID 51 (N): CB 38.961 38.961 37.953 1.008 RESID 51 (N): H 7.347 7.347 7.965 -0.618 RESID 52 (E): N 115.889 115.889 118.219 -2.330 RESID 52 (E): HA 4.888 4.888 4.675 0.213 RESID 52 (E): CA 54.785 54.785 52.853 1.932 RESID 52 (E): CB 31.020 31.020 31.192 -0.172 RESID 52 (E): H 7.438 7.438 7.611 -0.173 RESID 53 (P): HA 4.210 4.210 4.172 0.038 RESID 53 (P): CA 66.960 66.960 66.153 0.807 RESID 53 (P): CB 32.948 32.948 31.782 1.166 RESID 54 (S): N 113.711 113.711 111.370 2.341 RESID 54 (S): HA 4.173 4.173 4.294 -0.121 RESID 54 (S): CA 61.650 61.650 60.328 1.322 RESID 54 (S): CB 62.930 62.930 63.327 -0.397 RESID 54 (S): H 8.946 8.946 8.384 0.562 RESID 55 (R): N 116.455 116.455 118.823 -2.368 RESID 55 (R): HA 4.404 4.404 4.359 0.045 RESID 55 (R): CA 57.310 57.310 56.966 0.344 RESID 55 (R): CB 33.612 33.612 30.363 3.249 RESID 55 (R): H 7.759 7.759 7.777 -0.018 RESID 56 (L): N 121.468 121.468 123.340 -1.872 RESID 56 (L): HA 4.135 4.135 4.222 -0.087 RESID 56 (L): CA 59.900 59.900 59.944 -0.044 RESID 56 (L): CB 40.997 40.997 39.588 1.409 RESID 56 (L): H 7.472 7.472 8.451 -0.979 RESID 57 (P): HA 4.696 4.696 4.223 0.473 RESID 57 (P): CA 66.180 66.180 66.146 0.034 RESID 57 (P): CB 32.390 32.390 31.160 1.230 RESID 58 (L): N 119.923 119.923 117.619 2.304 RESID 58 (L): HA 4.050 4.050 4.192 -0.142 RESID 58 (L): CA 58.320 58.320 57.673 0.647 RESID 58 (L): CB 42.028 42.028 41.596 0.432 RESID 58 (L): H 8.734 8.734 7.634 1.100 RESID 59 (F): N 116.632 116.632 121.006 -4.374 RESID 59 (F): HA 4.479 4.479 4.236 0.243 RESID 59 (F): CA 63.080 63.080 61.988 1.092 RESID 59 (F): CB 38.852 38.852 39.103 -0.251 RESID 59 (F): H 8.312 8.312 8.633 -0.321 RESID 60 (D): N 120.603 120.603 118.760 1.843 RESID 60 (D): HA 4.671 4.671 4.484 0.187 RESID 60 (D): CA 57.870 57.870 55.989 1.881 RESID 60 (D): CB 41.541 41.541 40.984 0.557 RESID 60 (D): H 7.462 7.462 7.918 -0.456 RESID 61 (A): N 122.470 122.470 122.038 0.432 RESID 61 (A): HA 4.261 4.261 4.025 0.236 RESID 61 (A): CA 54.546 54.546 54.284 0.262 RESID 61 (A): CB 18.880 18.880 18.641 0.239 RESID 61 (A): H 7.664 7.664 7.606 0.058 RESID 62 (I): N 115.525 115.525 117.861 -2.336 RESID 62 (I): HA 3.682 3.682 2.833 0.849 RESID 62 (I): CA 63.420 63.420 63.197 0.223 RESID 62 (I): CB 40.155 40.155 37.947 2.208 RESID 62 (I): H 7.653 7.653 7.544 0.109 RESID 63 (R): N 121.016 121.016 120.131 0.885 RESID 63 (R): HA 3.474 3.474 3.533 -0.059 RESID 63 (R): CA 62.370 62.370 61.698 0.672 RESID 63 (R): H 6.917 6.917 7.247 -0.330 RESID 64 (P): HA 4.311 4.311 4.099 0.212 RESID 64 (P): CA 65.740 65.740 65.578 0.162 RESID 64 (P): CB 32.187 32.187 31.039 1.148 RESID 65 (L): N 114.713 114.713 115.289 -0.576 RESID 65 (L): HA 3.920 3.920 3.978 -0.058 RESID 65 (L): CA 55.660 55.660 56.195 -0.535 RESID 65 (L): CB 42.108 42.108 41.737 0.371 RESID 65 (L): H 8.074 8.074 7.565 0.509 RESID 66 (I): N 120.129 120.129 118.466 1.663 RESID 66 (I): HA 4.305 4.305 3.799 0.506 RESID 66 (I): CA 56.760 56.760 61.347 -4.587 RESID 66 (I): CB 36.644 36.644 37.540 -0.896 RESID 66 (I): H 7.398 7.398 7.456 -0.058 RESID 67 (P): HA 4.305 4.305 4.401 -0.096 RESID 67 (P): CA 63.640 63.640 61.955 1.685 RESID 67 (P): CB 33.289 33.289 32.534 0.755 RESID 68 (L): N 124.673 124.673 122.985 1.688 RESID 68 (L): HA 3.850 3.850 3.984 -0.134 RESID 68 (L): CA 59.620 59.620 59.117 0.503 RESID 68 (L): CB 42.467 42.467 41.332 1.135 RESID 68 (L): H 8.471 8.471 8.439 0.032 RESID 69 (K): N 115.247 115.247 117.437 -2.190 RESID 69 (K): HA 4.169 4.169 4.052 0.117 RESID 69 (K): CA 59.020 59.020 59.465 -0.445 RESID 69 (K): CB 32.506 32.506 31.063 1.443 RESID 69 (K): H 8.536 8.536 8.633 -0.097 RESID 70 (H): N 118.849 118.849 118.707 0.142 RESID 70 (H): HA 5.225 5.225 4.380 0.845 RESID 70 (H): CA 54.889 54.889 58.394 -3.505 RESID 70 (H): CB 35.038 35.038 29.673 5.365 RESID 70 (H): H 8.060 8.060 8.362 -0.302 RESID 71 (Q): N 122.130 122.130 119.671 2.459 RESID 71 (Q): HA 3.699 3.699 4.066 -0.367 RESID 71 (Q): CA 61.690 61.690 59.481 2.209 RESID 71 (Q): CB 29.250 29.250 28.795 0.455 RESID 71 (Q): H 7.732 7.732 8.535 -0.803 RESID 72 (V): N 119.182 119.182 119.914 -0.732 RESID 72 (V): HA 3.808 3.808 3.663 0.145 RESID 72 (V): CA 67.220 67.220 67.122 0.098 RESID 72 (V): CB 31.814 31.814 31.773 0.041 RESID 72 (V): H 8.203 8.203 7.878 0.325 RESID 73 (E): N 121.878 121.878 120.016 1.862 RESID 73 (E): HA 3.978 3.978 4.049 -0.071 RESID 73 (E): CA 60.100 60.100 58.958 1.142 RESID 73 (E): CB 30.660 30.660 29.440 1.220 RESID 73 (E): H 8.136 8.136 7.884 0.252 RESID 74 (Y): N 119.780 119.780 120.628 -0.848 RESID 74 (Y): HA 3.677 3.677 4.153 -0.476 RESID 74 (Y): CA 63.310 63.310 61.483 1.827 RESID 74 (Y): CB 40.020 40.020 38.639 1.381 RESID 74 (Y): H 8.491 8.491 8.594 -0.103 RESID 75 (D): N 120.231 120.231 119.309 0.922 RESID 75 (D): HA 4.143 4.143 4.406 -0.263 RESID 75 (D): CA 57.560 57.560 57.426 0.134 RESID 75 (D): CB 40.578 40.578 40.779 -0.201 RESID 75 (D): H 8.566 8.566 7.946 0.620 RESID 76 (Q): N 118.324 118.324 119.006 -0.682 RESID 76 (Q): HA 4.056 4.056 4.137 -0.081 RESID 76 (Q): CA 58.430 58.430 58.514 -0.084 RESID 76 (Q): CB 29.430 29.430 28.918 0.512 RESID 76 (Q): H 7.844 7.844 7.881 -0.037 RESID 77 (L): N 117.932 117.932 117.321 0.611 RESID 77 (L): HA 4.197 4.197 4.257 -0.060 RESID 77 (L): CA 55.910 55.910 56.364 -0.454 RESID 77 (L): CB 45.404 45.404 42.212 3.192 RESID 77 (L): H 7.665 7.665 7.559 0.106 RESID 78 (T): N 110.323 110.323 110.822 -0.499 RESID 78 (T): HA 3.709 3.709 4.178 -0.469 RESID 78 (T): CA 59.750 59.750 64.318 -4.568 RESID 78 (T): CB 69.110 69.110 66.873 2.237 RESID 78 (T): H 7.130 7.130 7.615 -0.485 RESID 79 (P): HA 4.246 4.246 4.358 -0.112 RESID 79 (P): CA 63.680 63.680 63.260 0.420 RESID 79 (P): CB 32.391 32.391 32.095 0.296 N HA C CA CB H RESID 3 (R): 1.143 -0.143 ----- 1.415 -0.839 0.331 RESID 4 (K): 0.661 -0.088 ----- 0.618 0.926 -0.034 RESID 5 (V): 2.081 -0.082 ----- 1.258 1.090 0.062 RESID 6 (A): 0.403 -0.204 ----- 0.606 0.937 0.781 RESID 7 (R): 1.116 0.110 ----- 0.462 0.569 0.026 RESID 8 (E): -0.703 -0.012 ----- -0.197 0.398 -0.111 RESID 9 (F): 1.686 -0.357 ----- 2.997 0.936 0.021 RESID 10 (R): -0.973 0.312 ----- 0.842 1.184 -0.079 RESID 11 (H): -2.359 0.217 ----- -0.644 -0.000 -0.122 RESID 12 (K): 1.298 -0.242 ----- 0.297 0.586 -0.087 RESID 13 (V): -0.563 -0.502 ----- 0.884 0.278 -0.052 RESID 14 (D): -1.776 -0.028 ----- 0.093 0.284 0.480 RESID 15 (F): -1.359 0.087 ----- -0.069 1.229 -0.079 RESID 16 (L): 0.081 0.162 ----- 1.889 2.782 -0.198 RESID 17 (I): 3.235 -0.180 ----- 1.579 0.989 1.195 RESID 18 (E): 2.774 0.225 ----- -0.539 1.411 -0.323 RESID 19 (N): 1.136 0.162 ----- -0.376 1.747 -0.195 RESID 20 (D): 8.566 -0.357 ----- 2.283 -0.218 0.426 RESID 21 (A): -1.162 0.147 ----- 0.887 0.431 0.226 RESID 22 (E): 0.100 0.140 ----- 0.148 2.783 -1.134 RESID 23 (K): 3.625 -0.015 ----- 2.696 1.347 -0.404 RESID 24 (D): -1.265 0.335 ----- 1.313 0.302 0.793 RESID 25 (Y): 0.212 0.126 ----- 0.090 -0.078 -0.486 RESID 26 (L): 1.416 -0.398 ----- 0.553 0.442 0.107 RESID 27 (Y): -1.572 -0.356 ----- 5.866 1.468 0.239 RESID 28 (D): 3.898 0.104 ----- 0.722 0.599 0.503 RESID 29 (V): 1.019 0.083 ----- -0.251 0.001 0.321 RESID 30 (L): 2.860 -0.042 ----- 0.630 0.777 0.123 RESID 31 (R): 4.084 0.028 ----- 0.613 0.327 0.284 RESID 32 (M): 1.277 0.155 ----- -0.573 -0.551 0.317 RESID 33 (Y): 3.360 0.555 ----- 0.054 1.798 0.003 RESID 34 (H): 2.859 -0.637 ----- 1.053 0.760 0.606 RESID 35 (Q): -4.876 -0.305 ----- 0.418 1.107 -1.046 RESID 36 (T): 0.191 -0.114 ----- 1.739 1.783 0.286 RESID 37 (M): 2.005 -0.728 ----- -0.047 0.960 1.616 RESID 38 (D): -3.241 0.190 ----- 0.249 -0.554 -0.278 RESID 39 (V): 2.255 0.310 ----- 0.509 1.144 -0.110 RESID 40 (A): 3.340 -0.069 ----- 0.854 0.133 0.354 RESID 41 (V): 3.238 -0.214 ----- 1.843 1.669 0.097 RESID 42 (L): -0.348 0.369 ----- 0.031 -0.939 0.028 RESID 43 (V): -1.557 -0.048 ----- 1.947 0.840 0.351 RESID 44 (G): -1.141 ----- ----- 1.121 ----- 0.222 RESID 45 (D): -0.561 0.165 ----- -0.186 0.212 0.817 RESID 46 (L): 2.820 0.182 ----- -0.585 0.928 0.388 RESID 47 (K): -0.134 0.015 ----- 0.508 0.939 0.240 RESID 48 (L): -2.809 0.229 ----- 0.013 0.147 -0.591 RESID 49 (V): -3.132 0.411 ----- -0.371 2.454 -0.294 RESID 50 (I): 5.659 -0.470 ----- 0.913 -3.844 0.947 RESID 51 (N): -0.704 0.248 ----- 0.638 1.008 -0.618 RESID 52 (E): -2.330 0.213 ----- 1.932 -0.172 -0.173 RESID 53 (P): ----- 0.038 ----- 0.807 1.166 ----- RESID 54 (S): 2.341 -0.121 ----- 1.322 -0.397 0.562 RESID 55 (R): -2.368 0.045 ----- 0.344 3.249 -0.018 RESID 56 (L): -1.872 -0.087 ----- -0.044 1.409 -0.979 RESID 57 (P): ----- 0.473 ----- 0.034 1.230 ----- RESID 58 (L): 2.304 -0.142 ----- 0.647 0.432 1.100 RESID 59 (F): -4.374 0.243 ----- 1.092 -0.251 -0.321 RESID 60 (D): 1.843 0.187 ----- 1.881 0.557 -0.456 RESID 61 (A): 0.432 0.236 ----- 0.262 0.239 0.058 RESID 62 (I): -2.336 0.849 ----- 0.223 2.208 0.109 RESID 63 (R): 0.885 -0.059 ----- 0.672 ----- -0.330 RESID 64 (P): ----- 0.212 ----- 0.162 1.148 ----- RESID 65 (L): -0.576 -0.058 ----- -0.535 0.371 0.509 RESID 66 (I): 1.663 0.506 ----- -4.587 -0.896 -0.058 RESID 67 (P): ----- -0.096 ----- 1.685 0.755 ----- RESID 68 (L): 1.688 -0.134 ----- 0.503 1.135 0.032 RESID 69 (K): -2.190 0.117 ----- -0.445 1.443 -0.097 RESID 70 (H): 0.142 0.845 ----- -3.505 5.365 -0.302 RESID 71 (Q): 2.459 -0.367 ----- 2.209 0.455 -0.803 RESID 72 (V): -0.732 0.145 ----- 0.098 0.041 0.325 RESID 73 (E): 1.862 -0.071 ----- 1.142 1.220 0.252 RESID 74 (Y): -0.848 -0.476 ----- 1.827 1.381 -0.103 RESID 75 (D): 0.922 -0.263 ----- 0.134 -0.201 0.620 RESID 76 (Q): -0.682 -0.081 ----- -0.084 0.512 -0.037 RESID 77 (L): 0.611 -0.060 ----- -0.454 3.192 0.106 RESID 78 (T): -0.499 -0.469 ----- -4.568 2.237 -0.485 RESID 79 (P): ----- -0.112 ----- 0.420 0.296 ----- DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 72 Average Difference: -0.507 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 79 Average Difference: -0.016 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.478 ppm Count: 78 Average Difference: -0.528 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 76 Average Difference: -0.811 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 72 Average Difference: -0.076 +/- 0.493 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.929 -0.399 RESID 2 (D): CA 55.590 55.590 54.002 1.588 RESID 2 (D): CB 41.693 41.693 42.194 -0.501 RESID 3 (R): N 121.498 121.498 123.429 -1.931 RESID 3 (R): HA 4.241 4.241 4.454 -0.213 RESID 3 (R): CA 57.670 57.670 57.535 0.135 RESID 3 (R): CB 30.510 30.510 31.324 -0.814 RESID 3 (R): H 8.382 8.382 8.740 -0.358 RESID 4 (K): N 122.257 122.257 121.544 0.713 RESID 4 (K): HA 4.058 4.058 4.155 -0.097 RESID 4 (K): CA 59.710 59.710 58.994 0.716 RESID 4 (K): CB 33.276 33.276 31.546 1.730 RESID 4 (K): H 8.226 8.226 8.468 -0.242 RESID 5 (V): N 120.494 120.494 118.447 2.047 RESID 5 (V): HA 3.721 3.721 3.812 -0.091 RESID 5 (V): CA 66.650 66.650 65.431 1.218 RESID 5 (V): CB 32.074 32.074 31.363 0.711 RESID 5 (V): H 8.109 8.109 8.076 0.033 RESID 6 (A): N 123.149 123.149 122.874 0.275 RESID 6 (A): HA 4.035 4.035 4.243 -0.208 RESID 6 (A): CA 55.890 55.890 55.073 0.817 RESID 6 (A): CB 19.260 19.260 18.290 0.971 RESID 6 (A): H 8.374 8.374 8.063 0.311 RESID 7 (R): N 119.587 119.587 118.687 0.900 RESID 7 (R): HA 4.001 4.001 3.903 0.098 RESID 7 (R): CA 59.770 59.770 59.410 0.360 RESID 7 (R): CB 30.770 30.770 30.143 0.627 RESID 7 (R): H 7.992 7.992 7.935 0.057 RESID 8 (E): N 119.745 119.745 119.808 -0.063 RESID 8 (E): HA 4.058 4.058 4.005 0.053 RESID 8 (E): CA 59.770 59.770 59.732 0.038 RESID 8 (E): CB 29.950 29.950 29.804 0.146 RESID 8 (E): H 8.165 8.165 7.952 0.213 RESID 9 (F): N 121.436 121.436 119.870 1.566 RESID 9 (F): HA 4.127 4.127 4.389 -0.262 RESID 9 (F): CA 63.020 63.020 59.868 3.152 RESID 9 (F): CB 39.623 39.623 38.486 1.137 RESID 9 (F): H 8.180 8.180 8.117 0.063 RESID 10 (R): N 119.028 119.028 119.492 -0.464 RESID 10 (R): HA 3.861 3.861 3.595 0.266 RESID 10 (R): CA 59.580 59.580 58.427 1.153 RESID 10 (R): CB 30.320 30.320 29.183 1.137 RESID 10 (R): H 7.910 7.910 7.959 -0.049 RESID 11 (H): N 116.563 116.563 118.620 -2.057 RESID 11 (H): HA 4.456 4.456 4.264 0.192 RESID 11 (H): CA 59.180 59.180 59.937 -0.757 RESID 11 (H): CB 30.030 30.030 29.815 0.215 RESID 11 (H): H 8.001 8.001 8.149 -0.148 RESID 12 (K): N 120.773 120.773 119.327 1.446 RESID 12 (K): HA 4.008 4.008 4.088 -0.080 RESID 12 (K): CA 59.980 59.980 59.726 0.254 RESID 12 (K): CB 32.693 32.693 32.391 0.302 RESID 12 (K): H 7.796 7.796 7.803 -0.007 RESID 13 (V): N 120.125 120.125 120.089 0.036 RESID 13 (V): HA 3.111 3.111 3.660 -0.549 RESID 13 (V): CA 68.180 68.180 66.968 1.212 RESID 13 (V): CB 32.140 32.140 31.309 0.831 RESID 13 (V): H 7.821 7.821 7.870 -0.049 RESID 14 (D): N 117.462 117.462 119.146 -1.684 RESID 14 (D): HA 4.262 4.262 4.273 -0.011 RESID 14 (D): CA 57.400 57.400 56.956 0.444 RESID 14 (D): CB 41.314 41.314 40.639 0.675 RESID 14 (D): H 8.276 8.276 7.713 0.563 RESID 15 (F): N 117.914 117.914 118.442 -0.528 RESID 15 (F): HA 4.362 4.362 4.265 0.097 RESID 15 (F): CA 60.190 60.190 60.544 -0.354 RESID 15 (F): CB 40.698 40.698 39.608 1.089 RESID 15 (F): H 7.664 7.664 7.603 0.061 RESID 16 (L): N 116.737 116.737 116.102 0.635 RESID 16 (L): HA 4.234 4.234 4.345 -0.111 RESID 16 (L): CA 56.420 56.420 54.479 1.941 RESID 16 (L): CB 45.078 45.078 42.240 2.838 RESID 16 (L): H 7.658 7.658 7.858 -0.200 RESID 17 (I): N 120.533 120.533 117.934 2.599 RESID 17 (I): HA 4.108 4.108 4.393 -0.285 RESID 17 (I): CA 60.540 60.540 58.985 1.555 RESID 17 (I): CB 38.357 38.357 37.309 1.048 RESID 17 (I): H 8.336 8.336 7.160 1.176 RESID 18 (E): N 124.531 124.531 123.382 1.149 RESID 18 (E): HA 4.210 4.210 4.005 0.205 RESID 18 (E): CA 58.600 58.600 58.570 0.030 RESID 18 (E): CB 31.010 31.010 29.543 1.467 RESID 18 (E): H 8.276 8.276 8.536 -0.260 RESID 19 (N): N 117.630 117.630 119.858 -2.228 RESID 19 (N): HA 4.805 4.805 4.638 0.167 RESID 19 (N): CA 53.738 53.738 54.089 -0.351 RESID 19 (N): CB 41.178 41.178 39.110 2.068 RESID 19 (N): H 7.700 7.700 7.673 0.027 RESID 20 (D): N 127.428 127.428 123.236 4.192 RESID 20 (D): HA 4.249 4.249 4.411 -0.162 RESID 20 (D): CA 58.850 58.850 56.905 1.945 RESID 20 (D): CB 41.314 41.314 41.037 0.277 RESID 20 (D): H 8.998 8.998 8.763 0.235 RESID 21 (A): N 122.271 122.271 122.820 -0.549 RESID 21 (A): HA 4.260 4.260 4.114 0.146 RESID 21 (A): CA 56.000 56.000 55.033 0.967 RESID 21 (A): CB 18.650 18.650 18.175 0.475 RESID 21 (A): H 8.346 8.346 8.125 0.221 RESID 22 (E): N 118.716 118.716 118.173 0.543 RESID 22 (E): HA 4.114 4.114 3.933 0.181 RESID 22 (E): CA 60.360 60.360 59.978 0.382 RESID 22 (E): CB 31.772 31.772 29.140 2.632 RESID 22 (E): H 7.724 7.724 8.820 -1.096 RESID 23 (K): N 121.088 121.088 117.573 3.515 RESID 23 (K): HA 3.811 3.811 3.745 0.066 RESID 23 (K): CA 61.670 61.670 58.949 2.721 RESID 23 (K): CB 33.070 33.070 31.912 1.158 RESID 23 (K): H 7.618 7.618 7.409 0.209 RESID 24 (D): N 119.010 119.010 120.720 -1.710 RESID 24 (D): HA 4.489 4.489 4.614 -0.125 RESID 24 (D): CA 58.510 58.510 57.171 1.339 RESID 24 (D): CB 40.837 40.837 40.769 0.069 RESID 24 (D): H 8.424 8.424 7.803 0.621 RESID 25 (Y): N 120.417 120.417 120.610 -0.193 RESID 25 (Y): HA 4.243 4.243 4.237 0.006 RESID 25 (Y): CA 62.190 62.190 61.528 0.662 RESID 25 (Y): CB 38.499 38.499 38.512 -0.013 RESID 25 (Y): H 7.676 7.676 8.113 -0.437 RESID 26 (L): N 120.960 120.960 119.876 1.084 RESID 26 (L): HA 3.601 3.601 3.807 -0.206 RESID 26 (L): CA 59.440 59.440 58.370 1.070 RESID 26 (L): CB 42.151 42.151 41.644 0.507 RESID 26 (L): H 7.965 7.965 7.750 0.215 RESID 27 (Y): N 116.521 116.521 118.373 -1.852 RESID 27 (Y): HA 3.776 3.776 4.069 -0.293 RESID 27 (Y): CA 64.410 64.410 59.833 4.577 RESID 27 (Y): CB 38.403 38.403 37.197 1.206 RESID 27 (Y): H 8.097 8.097 8.326 -0.229 RESID 28 (D): N 123.384 123.384 119.782 3.602 RESID 28 (D): HA 4.476 4.476 4.406 0.070 RESID 28 (D): CA 58.540 58.540 57.942 0.598 RESID 28 (D): CB 41.394 41.394 40.715 0.679 RESID 28 (D): H 8.355 8.355 7.865 0.489 RESID 29 (V): N 121.272 121.272 119.874 1.398 RESID 29 (V): HA 3.713 3.713 3.651 0.062 RESID 29 (V): CA 66.650 66.650 65.450 1.200 RESID 29 (V): CB 31.918 31.918 31.037 0.881 RESID 29 (V): H 8.252 8.252 8.032 0.220 RESID 30 (L): N 122.443 122.443 120.011 2.432 RESID 30 (L): HA 4.043 4.043 4.028 0.015 RESID 30 (L): CA 58.880 58.880 58.553 0.327 RESID 30 (L): CB 42.281 42.281 41.418 0.863 RESID 30 (L): H 7.987 7.987 8.281 -0.294 RESID 31 (R): N 122.386 122.386 118.145 4.241 RESID 31 (R): HA 4.016 4.016 4.001 0.015 RESID 31 (R): CA 60.380 60.380 59.727 0.653 RESID 31 (R): CB 30.400 30.400 30.138 0.262 RESID 31 (R): H 8.637 8.637 8.066 0.571 RESID 32 (M): N 120.006 120.006 119.139 0.867 RESID 32 (M): HA 4.359 4.359 4.167 0.192 RESID 32 (M): CA 58.490 58.490 59.763 -1.273 RESID 32 (M): CB 31.677 31.677 32.565 -0.888 RESID 32 (M): H 8.327 8.327 7.888 0.439 RESID 33 (Y): N 123.220 123.220 120.235 2.985 RESID 33 (Y): HA 4.724 4.724 4.192 0.532 RESID 33 (Y): CA 61.000 61.000 60.964 0.036 RESID 33 (Y): CB 39.687 39.687 38.063 1.624 RESID 33 (Y): H 8.054 8.054 8.074 -0.020 RESID 34 (H): N 120.860 120.860 117.370 3.490 RESID 34 (H): HA 3.776 3.776 4.376 -0.600 RESID 34 (H): CA 60.710 60.710 58.957 1.753 RESID 34 (H): CB 31.392 31.392 30.594 0.798 RESID 34 (H): H 8.548 8.548 8.005 0.543 RESID 35 (Q): N 113.582 113.582 118.649 -5.067 RESID 35 (Q): HA 4.000 4.000 4.277 -0.277 RESID 35 (Q): CA 58.680 58.680 58.354 0.326 RESID 35 (Q): CB 30.550 30.550 29.203 1.347 RESID 35 (Q): H 7.542 7.542 8.604 -1.062 RESID 36 (T): N 111.117 111.117 112.413 -1.296 RESID 36 (T): HA 4.214 4.214 4.331 -0.117 RESID 36 (T): CA 63.980 63.980 62.292 1.688 RESID 36 (T): CB 71.670 71.670 69.829 1.841 RESID 36 (T): H 8.569 8.569 8.343 0.226 RESID 37 (M): N 120.444 120.444 119.572 0.872 RESID 37 (M): HA 3.740 3.740 4.427 -0.687 RESID 37 (M): CA 56.430 56.430 56.649 -0.219 RESID 37 (M): CB 31.399 31.399 31.844 -0.445 RESID 37 (M): H 9.542 9.542 8.088 1.454 RESID 38 (D): N 117.020 117.020 117.535 -0.515 RESID 38 (D): HA 4.944 4.944 4.755 0.189 RESID 38 (D): CA 53.476 53.476 52.303 1.173 RESID 38 (D): CB 42.040 42.040 41.231 0.809 RESID 38 (D): H 7.456 7.456 7.743 -0.287 RESID 39 (V): N 128.507 128.507 122.154 6.353 RESID 39 (V): HA 3.831 3.831 3.600 0.231 RESID 39 (V): CA 64.840 64.840 64.057 0.783 RESID 39 (V): CB 32.700 32.700 31.260 1.440 RESID 39 (V): H 8.425 8.425 8.543 -0.118 RESID 40 (A): N 125.621 125.621 123.120 2.501 RESID 40 (A): HA 3.987 3.987 4.237 -0.250 RESID 40 (A): CA 55.860 55.860 55.142 0.719 RESID 40 (A): CB 18.470 18.470 18.089 0.381 RESID 40 (A): H 7.998 7.998 8.148 -0.150 RESID 41 (V): N 122.132 122.132 118.685 3.447 RESID 41 (V): HA 3.571 3.571 3.750 -0.179 RESID 41 (V): CA 66.680 66.680 64.997 1.683 RESID 41 (V): CB 32.702 32.702 31.329 1.373 RESID 41 (V): H 7.663 7.663 8.006 -0.343 RESID 42 (L): N 120.190 120.190 120.338 -0.148 RESID 42 (L): HA 4.260 4.260 3.862 0.398 RESID 42 (L): CA 58.990 58.990 58.797 0.193 RESID 42 (L): CB 40.705 40.705 41.783 -1.079 RESID 42 (L): H 7.361 7.361 7.443 -0.082 RESID 43 (V): N 116.802 116.802 118.757 -1.955 RESID 43 (V): HA 3.417 3.417 3.636 -0.219 RESID 43 (V): CA 68.780 68.780 66.771 2.009 RESID 43 (V): CB 31.980 31.980 31.296 0.684 RESID 43 (V): H 8.062 8.062 7.755 0.307 RESID 44 (G): N 106.242 106.242 107.731 -1.489 RESID 44 (G): CA 48.316 48.316 47.216 1.100 RESID 44 (G): H 7.901 7.901 7.705 0.196 RESID 45 (D): N 123.359 123.359 123.594 -0.235 RESID 45 (D): HA 4.665 4.665 4.541 0.124 RESID 45 (D): CA 57.760 57.760 57.370 0.390 RESID 45 (D): CB 40.868 40.868 40.377 0.491 RESID 45 (D): H 8.680 8.680 7.782 0.898 RESID 46 (L): N 123.201 123.201 120.009 3.192 RESID 46 (L): HA 4.066 4.066 3.663 0.403 RESID 46 (L): CA 58.120 58.120 57.936 0.184 RESID 46 (L): CB 42.999 42.999 41.462 1.538 RESID 46 (L): H 9.018 9.018 8.519 0.499 RESID 47 (K): N 119.196 119.196 118.385 0.811 RESID 47 (K): HA 3.970 3.970 3.916 0.054 RESID 47 (K): CA 60.290 60.290 59.566 0.724 RESID 47 (K): CB 33.141 33.141 32.300 0.841 RESID 47 (K): H 8.017 8.017 7.512 0.505 RESID 48 (L): N 116.358 116.358 118.491 -2.133 RESID 48 (L): HA 4.161 4.161 3.969 0.192 RESID 48 (L): CA 57.670 57.670 57.740 -0.070 RESID 48 (L): CB 42.160 42.160 42.513 -0.353 RESID 48 (L): H 7.143 7.143 7.516 -0.373 RESID 49 (V): N 112.662 112.662 114.018 -1.356 RESID 49 (V): HA 4.473 4.473 3.973 0.500 RESID 49 (V): CA 62.060 62.060 62.068 -0.007 RESID 49 (V): CB 35.166 35.166 32.679 2.487 RESID 49 (V): H 7.266 7.266 7.467 -0.201 RESID 50 (I): N 124.631 124.631 118.718 5.913 RESID 50 (I): HA 3.845 3.845 4.309 -0.464 RESID 50 (I): CA 61.590 61.590 60.588 1.002 RESID 50 (I): CB 35.161 35.161 37.942 -2.781 RESID 50 (I): H 8.475 8.475 7.582 0.893 RESID 51 (N): N 119.027 119.027 118.828 0.199 RESID 51 (N): HA 4.707 4.707 4.713 -0.006 RESID 51 (N): CA 53.448 53.448 53.149 0.299 RESID 51 (N): CB 38.961 38.961 38.283 0.678 RESID 51 (N): H 7.347 7.347 8.090 -0.743 RESID 52 (E): N 115.889 115.889 118.798 -2.909 RESID 52 (E): HA 4.888 4.888 4.802 0.086 RESID 52 (E): CA 54.785 54.785 53.066 1.719 RESID 52 (E): CB 31.020 31.020 30.631 0.389 RESID 52 (E): H 7.438 7.438 7.331 0.107 RESID 53 (P): HA 4.210 4.210 4.284 -0.074 RESID 53 (P): CA 66.960 66.960 65.491 1.469 RESID 53 (P): CB 32.948 32.948 31.953 0.995 RESID 54 (S): N 113.711 113.711 110.094 3.617 RESID 54 (S): HA 4.173 4.173 4.408 -0.235 RESID 54 (S): CA 61.650 61.650 60.423 1.226 RESID 54 (S): CB 62.930 62.930 63.412 -0.482 RESID 54 (S): H 8.946 8.946 8.223 0.723 RESID 55 (R): N 116.455 116.455 119.168 -2.713 RESID 55 (R): HA 4.404 4.404 4.341 0.063 RESID 55 (R): CA 57.310 57.310 57.044 0.266 RESID 55 (R): CB 33.612 33.612 30.364 3.248 RESID 55 (R): H 7.759 7.759 7.814 -0.055 RESID 56 (L): N 121.468 121.468 123.221 -1.753 RESID 56 (L): HA 4.135 4.135 4.336 -0.201 RESID 56 (L): CA 59.900 59.900 59.936 -0.036 RESID 56 (L): CB 40.997 40.997 39.524 1.473 RESID 56 (L): H 7.472 7.472 8.491 -1.019 RESID 57 (P): HA 4.696 4.696 4.220 0.476 RESID 57 (P): CA 66.180 66.180 66.194 -0.014 RESID 57 (P): CB 32.390 32.390 31.164 1.226 RESID 58 (L): N 119.923 119.923 117.404 2.519 RESID 58 (L): HA 4.050 4.050 4.182 -0.132 RESID 58 (L): CA 58.320 58.320 57.506 0.814 RESID 58 (L): CB 42.028 42.028 41.549 0.479 RESID 58 (L): H 8.734 8.734 7.653 1.081 RESID 59 (F): N 116.632 116.632 121.252 -4.620 RESID 59 (F): HA 4.479 4.479 4.392 0.087 RESID 59 (F): CA 63.080 63.080 59.715 3.365 RESID 59 (F): CB 38.852 38.852 38.830 0.022 RESID 59 (F): H 8.312 8.312 8.619 -0.307 RESID 60 (D): N 120.603 120.603 118.805 1.798 RESID 60 (D): HA 4.671 4.671 4.502 0.169 RESID 60 (D): CA 57.870 57.870 56.652 1.218 RESID 60 (D): CB 41.541 41.541 41.179 0.362 RESID 60 (D): H 7.462 7.462 7.863 -0.401 RESID 61 (A): N 122.470 122.470 121.419 1.051 RESID 61 (A): HA 4.261 4.261 4.014 0.247 RESID 61 (A): CA 54.546 54.546 54.421 0.125 RESID 61 (A): CB 18.880 18.880 18.547 0.333 RESID 61 (A): H 7.664 7.664 7.573 0.091 RESID 62 (I): N 115.525 115.525 118.169 -2.644 RESID 62 (I): HA 3.682 3.682 3.063 0.619 RESID 62 (I): CA 63.420 63.420 63.164 0.256 RESID 62 (I): CB 40.155 40.155 38.007 2.148 RESID 62 (I): H 7.653 7.653 7.462 0.191 RESID 63 (R): N 121.016 121.016 121.346 -0.330 RESID 63 (R): HA 3.474 3.474 3.522 -0.048 RESID 63 (R): CA 62.370 62.370 61.235 1.135 RESID 63 (R): H 6.917 6.917 7.475 -0.558 RESID 64 (P): HA 4.311 4.311 4.163 0.148 RESID 64 (P): CA 65.740 65.740 65.174 0.566 RESID 64 (P): CB 32.187 32.187 30.988 1.199 RESID 65 (L): N 114.713 114.713 116.749 -2.036 RESID 65 (L): HA 3.920 3.920 4.012 -0.092 RESID 65 (L): CA 55.660 55.660 55.917 -0.257 RESID 65 (L): CB 42.108 42.108 41.771 0.337 RESID 65 (L): H 8.074 8.074 7.442 0.632 RESID 66 (I): N 120.129 120.129 118.169 1.960 RESID 66 (I): HA 4.305 4.305 3.726 0.579 RESID 66 (I): CA 56.760 56.760 60.913 -4.153 RESID 66 (I): CB 36.644 36.644 37.375 -0.731 RESID 66 (I): H 7.398 7.398 7.301 0.097 RESID 67 (P): HA 4.305 4.305 4.393 -0.088 RESID 67 (P): CA 63.640 63.640 62.346 1.294 RESID 67 (P): CB 33.289 33.289 32.498 0.791 RESID 68 (L): N 124.673 124.673 122.339 2.334 RESID 68 (L): HA 3.850 3.850 3.905 -0.055 RESID 68 (L): CA 59.620 59.620 59.417 0.203 RESID 68 (L): CB 42.467 42.467 41.737 0.730 RESID 68 (L): H 8.471 8.471 8.441 0.030 RESID 69 (K): N 115.247 115.247 119.513 -4.266 RESID 69 (K): HA 4.169 4.169 4.090 0.079 RESID 69 (K): CA 59.020 59.020 59.412 -0.392 RESID 69 (K): CB 32.506 32.506 32.033 0.473 RESID 69 (K): H 8.536 8.536 8.523 0.013 RESID 70 (H): N 118.849 118.849 117.225 1.624 RESID 70 (H): HA 5.225 5.225 4.374 0.851 RESID 70 (H): CA 54.889 54.889 58.641 -3.752 RESID 70 (H): CB 35.038 35.038 29.828 5.210 RESID 70 (H): H 8.060 8.060 8.556 -0.496 RESID 71 (Q): N 122.130 122.130 119.309 2.821 RESID 71 (Q): HA 3.699 3.699 4.105 -0.406 RESID 71 (Q): CA 61.690 61.690 59.132 2.558 RESID 71 (Q): CB 29.250 29.250 28.377 0.873 RESID 71 (Q): H 7.732 7.732 8.583 -0.851 RESID 72 (V): N 119.182 119.182 119.598 -0.416 RESID 72 (V): HA 3.808 3.808 3.631 0.177 RESID 72 (V): CA 67.220 67.220 66.823 0.397 RESID 72 (V): CB 31.814 31.814 31.473 0.341 RESID 72 (V): H 8.203 8.203 8.097 0.106 RESID 73 (E): N 121.878 121.878 120.017 1.861 RESID 73 (E): HA 3.978 3.978 4.005 -0.027 RESID 73 (E): CA 60.100 60.100 59.367 0.733 RESID 73 (E): CB 30.660 30.660 29.512 1.148 RESID 73 (E): H 8.136 8.136 7.863 0.273 RESID 74 (Y): N 119.780 119.780 120.733 -0.953 RESID 74 (Y): HA 3.677 3.677 4.154 -0.477 RESID 74 (Y): CA 63.310 63.310 62.191 1.119 RESID 74 (Y): CB 40.020 40.020 38.519 1.501 RESID 74 (Y): H 8.491 8.491 8.598 -0.107 RESID 75 (D): N 120.231 120.231 118.203 2.028 RESID 75 (D): HA 4.143 4.143 4.372 -0.229 RESID 75 (D): CA 57.560 57.560 56.826 0.734 RESID 75 (D): CB 40.578 40.578 41.124 -0.546 RESID 75 (D): H 8.566 8.566 7.936 0.630 RESID 76 (Q): N 118.324 118.324 116.610 1.714 RESID 76 (Q): HA 4.056 4.056 4.044 0.012 RESID 76 (Q): CA 58.430 58.430 58.200 0.230 RESID 76 (Q): CB 29.430 29.430 29.212 0.218 RESID 76 (Q): H 7.844 7.844 7.721 0.123 RESID 77 (L): N 117.932 117.932 117.230 0.702 RESID 77 (L): HA 4.197 4.197 4.245 -0.048 RESID 77 (L): CA 55.910 55.910 55.665 0.245 RESID 77 (L): CB 45.404 45.404 42.948 2.456 RESID 77 (L): H 7.665 7.665 7.449 0.216 RESID 78 (T): N 110.323 110.323 112.028 -1.705 RESID 78 (T): HA 3.709 3.709 4.315 -0.606 RESID 78 (T): CA 59.750 59.750 58.880 0.870 RESID 78 (T): CB 69.110 69.110 68.823 0.287 RESID 78 (T): H 7.130 7.130 7.603 -0.473 RESID 79 (P): HA 4.246 4.246 4.314 -0.068 RESID 79 (P): CA 63.680 63.680 63.525 0.155 RESID 79 (P): CB 32.391 32.391 31.919 0.472 N HA C CA CB H RESID 3 (R): -1.931 -0.213 ----- 0.135 -0.814 -0.358 RESID 4 (K): 0.713 -0.097 ----- 0.716 1.730 -0.242 RESID 5 (V): 2.047 -0.091 ----- 1.218 0.711 0.033 RESID 6 (A): 0.275 -0.208 ----- 0.817 0.971 0.311 RESID 7 (R): 0.900 0.098 ----- 0.360 0.627 0.057 RESID 8 (E): -0.063 0.053 ----- 0.038 0.146 0.213 RESID 9 (F): 1.566 -0.262 ----- 3.152 1.137 0.063 RESID 10 (R): -0.464 0.266 ----- 1.153 1.137 -0.049 RESID 11 (H): -2.057 0.192 ----- -0.757 0.215 -0.148 RESID 12 (K): 1.446 -0.080 ----- 0.254 0.302 -0.007 RESID 13 (V): 0.036 -0.549 ----- 1.212 0.831 -0.049 RESID 14 (D): -1.684 -0.011 ----- 0.444 0.675 0.563 RESID 15 (F): -0.528 0.097 ----- -0.354 1.089 0.061 RESID 16 (L): 0.635 -0.111 ----- 1.941 2.838 -0.200 RESID 17 (I): 2.599 -0.285 ----- 1.555 1.048 1.176 RESID 18 (E): 1.149 0.205 ----- 0.030 1.467 -0.260 RESID 19 (N): -2.228 0.167 ----- -0.351 2.068 0.027 RESID 20 (D): 4.192 -0.162 ----- 1.945 0.277 0.235 RESID 21 (A): -0.549 0.146 ----- 0.967 0.475 0.221 RESID 22 (E): 0.543 0.181 ----- 0.382 2.632 -1.096 RESID 23 (K): 3.515 0.066 ----- 2.721 1.158 0.209 RESID 24 (D): -1.710 -0.125 ----- 1.339 0.069 0.621 RESID 25 (Y): -0.193 0.006 ----- 0.662 -0.013 -0.437 RESID 26 (L): 1.084 -0.206 ----- 1.070 0.507 0.215 RESID 27 (Y): -1.852 -0.293 ----- 4.577 1.206 -0.229 RESID 28 (D): 3.602 0.070 ----- 0.598 0.679 0.489 RESID 29 (V): 1.398 0.062 ----- 1.200 0.881 0.220 RESID 30 (L): 2.432 0.015 ----- 0.327 0.863 -0.294 RESID 31 (R): 4.241 0.015 ----- 0.653 0.262 0.571 RESID 32 (M): 0.867 0.192 ----- -1.273 -0.888 0.439 RESID 33 (Y): 2.985 0.532 ----- 0.036 1.624 -0.020 RESID 34 (H): 3.490 -0.600 ----- 1.753 0.798 0.543 RESID 35 (Q): -5.067 -0.277 ----- 0.326 1.347 -1.062 RESID 36 (T): -1.296 -0.117 ----- 1.688 1.841 0.226 RESID 37 (M): 0.872 -0.687 ----- -0.219 -0.445 1.454 RESID 38 (D): -0.515 0.189 ----- 1.173 0.809 -0.287 RESID 39 (V): 6.353 0.231 ----- 0.783 1.440 -0.118 RESID 40 (A): 2.501 -0.250 ----- 0.719 0.381 -0.150 RESID 41 (V): 3.447 -0.179 ----- 1.683 1.373 -0.343 RESID 42 (L): -0.148 0.398 ----- 0.193 -1.079 -0.082 RESID 43 (V): -1.955 -0.219 ----- 2.009 0.684 0.307 RESID 44 (G): -1.489 ----- ----- 1.100 ----- 0.196 RESID 45 (D): -0.235 0.124 ----- 0.390 0.491 0.898 RESID 46 (L): 3.192 0.403 ----- 0.184 1.538 0.499 RESID 47 (K): 0.811 0.054 ----- 0.724 0.841 0.505 RESID 48 (L): -2.133 0.192 ----- -0.070 -0.353 -0.373 RESID 49 (V): -1.356 0.500 ----- -0.007 2.487 -0.201 RESID 50 (I): 5.913 -0.464 ----- 1.002 -2.781 0.893 RESID 51 (N): 0.199 -0.006 ----- 0.299 0.678 -0.743 RESID 52 (E): -2.909 0.086 ----- 1.719 0.389 0.107 RESID 53 (P): ----- -0.074 ----- 1.469 0.995 ----- RESID 54 (S): 3.617 -0.235 ----- 1.226 -0.482 0.723 RESID 55 (R): -2.713 0.063 ----- 0.266 3.248 -0.055 RESID 56 (L): -1.753 -0.201 ----- -0.036 1.473 -1.019 RESID 57 (P): ----- 0.476 ----- -0.014 1.226 ----- RESID 58 (L): 2.519 -0.132 ----- 0.814 0.479 1.081 RESID 59 (F): -4.620 0.087 ----- 3.365 0.022 -0.307 RESID 60 (D): 1.798 0.169 ----- 1.218 0.362 -0.401 RESID 61 (A): 1.051 0.247 ----- 0.125 0.333 0.091 RESID 62 (I): -2.644 0.619 ----- 0.256 2.148 0.191 RESID 63 (R): -0.330 -0.048 ----- 1.135 ----- -0.558 RESID 64 (P): ----- 0.148 ----- 0.566 1.199 ----- RESID 65 (L): -2.036 -0.092 ----- -0.257 0.337 0.632 RESID 66 (I): 1.960 0.579 ----- -4.153 -0.731 0.097 RESID 67 (P): ----- -0.088 ----- 1.294 0.791 ----- RESID 68 (L): 2.334 -0.055 ----- 0.203 0.730 0.030 RESID 69 (K): -4.266 0.079 ----- -0.392 0.473 0.013 RESID 70 (H): 1.624 0.851 ----- -3.752 5.210 -0.496 RESID 71 (Q): 2.821 -0.406 ----- 2.558 0.873 -0.851 RESID 72 (V): -0.416 0.177 ----- 0.397 0.341 0.106 RESID 73 (E): 1.861 -0.027 ----- 0.733 1.148 0.273 RESID 74 (Y): -0.953 -0.477 ----- 1.119 1.501 -0.107 RESID 75 (D): 2.028 -0.229 ----- 0.734 -0.546 0.630 RESID 76 (Q): 1.714 0.012 ----- 0.230 0.218 0.123 RESID 77 (L): 0.702 -0.048 ----- 0.245 2.456 0.216 RESID 78 (T): -1.705 -0.606 ----- 0.870 0.287 -0.473 RESID 79 (P): ----- -0.068 ----- 0.155 0.472 ----- DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 72 Average Difference: -0.489 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 79 Average Difference: 0.002 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 78 Average Difference: -0.695 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 76 Average Difference: -0.795 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 72 Average Difference: -0.063 +/- 0.491 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.923 -0.393 RESID 2 (D): CA 55.590 55.590 54.002 1.588 RESID 2 (D): CB 41.693 41.693 41.360 0.333 RESID 3 (R): N 121.498 121.498 119.841 1.657 RESID 3 (R): HA 4.241 4.241 4.230 0.011 RESID 3 (R): CA 57.670 57.670 57.838 -0.168 RESID 3 (R): CB 30.510 30.510 30.515 -0.005 RESID 3 (R): H 8.382 8.382 8.159 0.223 RESID 4 (K): N 122.257 122.257 120.973 1.284 RESID 4 (K): HA 4.058 4.058 4.089 -0.031 RESID 4 (K): CA 59.710 59.710 59.524 0.186 RESID 4 (K): CB 33.276 33.276 31.912 1.364 RESID 4 (K): H 8.226 8.226 8.313 -0.087 RESID 5 (V): N 120.494 120.494 117.301 3.193 RESID 5 (V): HA 3.721 3.721 3.850 -0.129 RESID 5 (V): CA 66.650 66.650 66.221 0.429 RESID 5 (V): CB 32.074 32.074 31.579 0.495 RESID 5 (V): H 8.109 8.109 8.138 -0.029 RESID 6 (A): N 123.149 123.149 123.241 -0.092 RESID 6 (A): HA 4.035 4.035 4.276 -0.241 RESID 6 (A): CA 55.890 55.890 55.245 0.645 RESID 6 (A): CB 19.260 19.260 18.401 0.859 RESID 6 (A): H 8.374 8.374 7.593 0.781 RESID 7 (R): N 119.587 119.587 118.664 0.923 RESID 7 (R): HA 4.001 4.001 3.933 0.068 RESID 7 (R): CA 59.770 59.770 59.170 0.600 RESID 7 (R): CB 30.770 30.770 30.108 0.662 RESID 7 (R): H 7.992 7.992 7.933 0.059 RESID 8 (E): N 119.745 119.745 120.094 -0.349 RESID 8 (E): HA 4.058 4.058 4.132 -0.074 RESID 8 (E): CA 59.770 59.770 59.725 0.045 RESID 8 (E): CB 29.950 29.950 29.922 0.028 RESID 8 (E): H 8.165 8.165 8.210 -0.045 RESID 9 (F): N 121.436 121.436 119.761 1.675 RESID 9 (F): HA 4.127 4.127 4.369 -0.242 RESID 9 (F): CA 63.020 63.020 60.048 2.972 RESID 9 (F): CB 39.623 39.623 38.663 0.960 RESID 9 (F): H 8.180 8.180 8.503 -0.323 RESID 10 (R): N 119.028 119.028 119.963 -0.935 RESID 10 (R): HA 3.861 3.861 3.504 0.357 RESID 10 (R): CA 59.580 59.580 58.938 0.642 RESID 10 (R): CB 30.320 30.320 29.236 1.084 RESID 10 (R): H 7.910 7.910 7.938 -0.028 RESID 11 (H): N 116.563 116.563 118.647 -2.084 RESID 11 (H): HA 4.456 4.456 4.262 0.194 RESID 11 (H): CA 59.180 59.180 59.256 -0.076 RESID 11 (H): CB 30.030 30.030 29.968 0.062 RESID 11 (H): H 8.001 8.001 8.111 -0.110 RESID 12 (K): N 120.773 120.773 118.788 1.985 RESID 12 (K): HA 4.008 4.008 3.899 0.109 RESID 12 (K): CA 59.980 59.980 59.529 0.451 RESID 12 (K): CB 32.693 32.693 32.370 0.323 RESID 12 (K): H 7.796 7.796 7.702 0.094 RESID 13 (V): N 120.125 120.125 120.150 -0.025 RESID 13 (V): HA 3.111 3.111 3.639 -0.528 RESID 13 (V): CA 68.180 68.180 66.561 1.619 RESID 13 (V): CB 32.140 32.140 31.371 0.769 RESID 13 (V): H 7.821 7.821 7.796 0.025 RESID 14 (D): N 117.462 117.462 119.132 -1.670 RESID 14 (D): HA 4.262 4.262 4.326 -0.064 RESID 14 (D): CA 57.400 57.400 57.091 0.309 RESID 14 (D): CB 41.314 41.314 40.832 0.482 RESID 14 (D): H 8.276 8.276 7.777 0.499 RESID 15 (F): N 117.914 117.914 118.897 -0.983 RESID 15 (F): HA 4.362 4.362 4.234 0.128 RESID 15 (F): CA 60.190 60.190 60.327 -0.137 RESID 15 (F): CB 40.698 40.698 39.378 1.320 RESID 15 (F): H 7.664 7.664 7.648 0.016 RESID 16 (L): N 116.737 116.737 116.997 -0.260 RESID 16 (L): HA 4.234 4.234 4.195 0.039 RESID 16 (L): CA 56.420 56.420 54.568 1.852 RESID 16 (L): CB 45.078 45.078 42.445 2.633 RESID 16 (L): H 7.658 7.658 7.799 -0.141 RESID 17 (I): N 120.533 120.533 117.306 3.227 RESID 17 (I): HA 4.108 4.108 4.294 -0.186 RESID 17 (I): CA 60.540 60.540 59.076 1.464 RESID 17 (I): CB 38.357 38.357 37.614 0.743 RESID 17 (I): H 8.336 8.336 7.136 1.200 RESID 18 (E): N 124.531 124.531 122.428 2.103 RESID 18 (E): HA 4.210 4.210 4.010 0.200 RESID 18 (E): CA 58.600 58.600 58.795 -0.195 RESID 18 (E): CB 31.010 31.010 29.696 1.314 RESID 18 (E): H 8.276 8.276 8.525 -0.249 RESID 19 (N): N 117.630 117.630 117.290 0.340 RESID 19 (N): HA 4.805 4.805 4.661 0.144 RESID 19 (N): CA 53.738 53.738 53.390 0.348 RESID 19 (N): CB 41.178 41.178 39.867 1.311 RESID 19 (N): H 7.700 7.700 7.857 -0.157 RESID 20 (D): N 127.428 127.428 120.904 6.524 RESID 20 (D): HA 4.249 4.249 4.610 -0.361 RESID 20 (D): CA 58.850 58.850 57.108 1.742 RESID 20 (D): CB 41.314 41.314 41.468 -0.154 RESID 20 (D): H 8.998 8.998 8.758 0.240 RESID 21 (A): N 122.271 122.271 123.637 -1.366 RESID 21 (A): HA 4.260 4.260 4.107 0.153 RESID 21 (A): CA 56.000 56.000 55.529 0.471 RESID 21 (A): CB 18.650 18.650 18.184 0.466 RESID 21 (A): H 8.346 8.346 7.789 0.557 RESID 22 (E): N 118.716 118.716 117.971 0.745 RESID 22 (E): HA 4.114 4.114 3.946 0.168 RESID 22 (E): CA 60.360 60.360 60.147 0.213 RESID 22 (E): CB 31.772 31.772 29.057 2.715 RESID 22 (E): H 7.724 7.724 8.868 -1.144 RESID 23 (K): N 121.088 121.088 117.499 3.589 RESID 23 (K): HA 3.811 3.811 3.767 0.044 RESID 23 (K): CA 61.670 61.670 59.096 2.574 RESID 23 (K): CB 33.070 33.070 31.815 1.255 RESID 23 (K): H 7.618 7.618 7.982 -0.364 RESID 24 (D): N 119.010 119.010 121.109 -2.099 RESID 24 (D): HA 4.489 4.489 4.621 -0.132 RESID 24 (D): CA 58.510 58.510 57.252 1.258 RESID 24 (D): CB 40.837 40.837 40.467 0.370 RESID 24 (D): H 8.424 8.424 7.642 0.782 RESID 25 (Y): N 120.417 120.417 120.783 -0.366 RESID 25 (Y): HA 4.243 4.243 4.240 0.003 RESID 25 (Y): CA 62.190 62.190 61.690 0.500 RESID 25 (Y): CB 38.499 38.499 38.583 -0.084 RESID 25 (Y): H 7.676 7.676 8.395 -0.719 RESID 26 (L): N 120.960 120.960 120.025 0.935 RESID 26 (L): HA 3.601 3.601 3.825 -0.224 RESID 26 (L): CA 59.440 59.440 58.308 1.132 RESID 26 (L): CB 42.151 42.151 41.835 0.316 RESID 26 (L): H 7.965 7.965 7.760 0.205 RESID 27 (Y): N 116.521 116.521 118.134 -1.613 RESID 27 (Y): HA 3.776 3.776 4.073 -0.297 RESID 27 (Y): CA 64.410 64.410 59.761 4.649 RESID 27 (Y): CB 38.403 38.403 37.232 1.171 RESID 27 (Y): H 8.097 8.097 8.064 0.033 RESID 28 (D): N 123.384 123.384 119.753 3.631 RESID 28 (D): HA 4.476 4.476 4.433 0.043 RESID 28 (D): CA 58.540 58.540 57.469 1.071 RESID 28 (D): CB 41.394 41.394 40.681 0.713 RESID 28 (D): H 8.355 8.355 7.886 0.469 RESID 29 (V): N 121.272 121.272 119.852 1.420 RESID 29 (V): HA 3.713 3.713 3.646 0.067 RESID 29 (V): CA 66.650 66.650 66.516 0.134 RESID 29 (V): CB 31.918 31.918 31.665 0.253 RESID 29 (V): H 8.252 8.252 7.720 0.532 RESID 30 (L): N 122.443 122.443 120.084 2.359 RESID 30 (L): HA 4.043 4.043 4.101 -0.058 RESID 30 (L): CA 58.880 58.880 58.376 0.504 RESID 30 (L): CB 42.281 42.281 41.670 0.611 RESID 30 (L): H 7.987 7.987 8.320 -0.333 RESID 31 (R): N 122.386 122.386 118.744 3.642 RESID 31 (R): HA 4.016 4.016 4.008 0.008 RESID 31 (R): CA 60.380 60.380 59.582 0.798 RESID 31 (R): CB 30.400 30.400 30.303 0.097 RESID 31 (R): H 8.637 8.637 8.280 0.357 RESID 32 (M): N 120.006 120.006 118.815 1.191 RESID 32 (M): HA 4.359 4.359 4.212 0.147 RESID 32 (M): CA 58.490 58.490 59.194 -0.704 RESID 32 (M): CB 31.677 31.677 32.281 -0.604 RESID 32 (M): H 8.327 8.327 7.953 0.374 RESID 33 (Y): N 123.220 123.220 120.492 2.728 RESID 33 (Y): HA 4.724 4.724 4.207 0.517 RESID 33 (Y): CA 61.000 61.000 60.599 0.401 RESID 33 (Y): CB 39.687 39.687 37.949 1.738 RESID 33 (Y): H 8.054 8.054 8.298 -0.244 RESID 34 (H): N 120.860 120.860 118.176 2.684 RESID 34 (H): HA 3.776 3.776 4.193 -0.417 RESID 34 (H): CA 60.710 60.710 59.672 1.038 RESID 34 (H): CB 31.392 31.392 30.210 1.182 RESID 34 (H): H 8.548 8.548 8.016 0.532 RESID 35 (Q): N 113.582 113.582 118.525 -4.943 RESID 35 (Q): HA 4.000 4.000 4.245 -0.245 RESID 35 (Q): CA 58.680 58.680 58.517 0.163 RESID 35 (Q): CB 30.550 30.550 29.577 0.973 RESID 35 (Q): H 7.542 7.542 8.179 -0.637 RESID 36 (T): N 111.117 111.117 111.202 -0.085 RESID 36 (T): HA 4.214 4.214 4.245 -0.031 RESID 36 (T): CA 63.980 63.980 63.294 0.686 RESID 36 (T): CB 71.670 71.670 69.819 1.851 RESID 36 (T): H 8.569 8.569 8.523 0.046 RESID 37 (M): N 120.444 120.444 119.449 0.995 RESID 37 (M): HA 3.740 3.740 4.161 -0.421 RESID 37 (M): CA 56.430 56.430 55.542 0.888 RESID 37 (M): CB 31.399 31.399 30.541 0.858 RESID 37 (M): H 9.542 9.542 7.452 2.090 RESID 38 (D): N 117.020 117.020 120.397 -3.377 RESID 38 (D): HA 4.944 4.944 5.018 -0.074 RESID 38 (D): CA 53.476 53.476 53.355 0.122 RESID 38 (D): CB 42.040 42.040 43.410 -1.370 RESID 38 (D): H 7.456 7.456 7.849 -0.393 RESID 39 (V): N 128.507 128.507 125.190 3.317 RESID 39 (V): HA 3.831 3.831 3.804 0.027 RESID 39 (V): CA 64.840 64.840 64.338 0.502 RESID 39 (V): CB 32.700 32.700 31.675 1.025 RESID 39 (V): H 8.425 8.425 8.851 -0.426 RESID 40 (A): N 125.621 125.621 123.183 2.438 RESID 40 (A): HA 3.987 3.987 4.142 -0.155 RESID 40 (A): CA 55.860 55.860 55.382 0.478 RESID 40 (A): CB 18.470 18.470 18.329 0.141 RESID 40 (A): H 7.998 7.998 7.774 0.224 RESID 41 (V): N 122.132 122.132 118.826 3.306 RESID 41 (V): HA 3.571 3.571 3.649 -0.078 RESID 41 (V): CA 66.680 66.680 65.698 0.982 RESID 41 (V): CB 32.702 32.702 31.738 0.964 RESID 41 (V): H 7.663 7.663 7.499 0.164 RESID 42 (L): N 120.190 120.190 120.545 -0.355 RESID 42 (L): HA 4.260 4.260 3.956 0.304 RESID 42 (L): CA 58.990 58.990 58.149 0.841 RESID 42 (L): CB 40.705 40.705 41.945 -1.240 RESID 42 (L): H 7.361 7.361 7.385 -0.024 RESID 43 (V): N 116.802 116.802 118.255 -1.453 RESID 43 (V): HA 3.417 3.417 3.640 -0.223 RESID 43 (V): CA 68.780 68.780 66.581 2.199 RESID 43 (V): CB 31.980 31.980 31.250 0.730 RESID 43 (V): H 8.062 8.062 7.726 0.336 RESID 44 (G): N 106.242 106.242 107.493 -1.251 RESID 44 (G): CA 48.316 48.316 47.245 1.071 RESID 44 (G): H 7.901 7.901 7.943 -0.042 RESID 45 (D): N 123.359 123.359 123.237 0.122 RESID 45 (D): HA 4.665 4.665 4.493 0.172 RESID 45 (D): CA 57.760 57.760 57.170 0.590 RESID 45 (D): CB 40.868 40.868 40.465 0.404 RESID 45 (D): H 8.680 8.680 7.775 0.905 RESID 46 (L): N 123.201 123.201 120.744 2.457 RESID 46 (L): HA 4.066 4.066 3.679 0.387 RESID 46 (L): CA 58.120 58.120 57.596 0.524 RESID 46 (L): CB 42.999 42.999 41.542 1.457 RESID 46 (L): H 9.018 9.018 8.450 0.568 RESID 47 (K): N 119.196 119.196 118.532 0.664 RESID 47 (K): HA 3.970 3.970 3.938 0.032 RESID 47 (K): CA 60.290 60.290 59.679 0.611 RESID 47 (K): CB 33.141 33.141 32.230 0.911 RESID 47 (K): H 8.017 8.017 7.518 0.499 RESID 48 (L): N 116.358 116.358 119.807 -3.449 RESID 48 (L): HA 4.161 4.161 4.065 0.096 RESID 48 (L): CA 57.670 57.670 57.693 -0.023 RESID 48 (L): CB 42.160 42.160 42.257 -0.097 RESID 48 (L): H 7.143 7.143 7.496 -0.353 RESID 49 (V): N 112.662 112.662 114.336 -1.674 RESID 49 (V): HA 4.473 4.473 4.058 0.415 RESID 49 (V): CA 62.060 62.060 62.283 -0.223 RESID 49 (V): CB 35.166 35.166 32.656 2.510 RESID 49 (V): H 7.266 7.266 7.533 -0.267 RESID 50 (I): N 124.631 124.631 116.785 7.846 RESID 50 (I): HA 3.845 3.845 4.336 -0.491 RESID 50 (I): CA 61.590 61.590 60.355 1.236 RESID 50 (I): CB 35.161 35.161 38.500 -3.339 RESID 50 (I): H 8.475 8.475 7.527 0.948 RESID 51 (N): N 119.027 119.027 118.845 0.182 RESID 51 (N): HA 4.707 4.707 4.716 -0.009 RESID 51 (N): CA 53.448 53.448 53.319 0.130 RESID 51 (N): CB 38.961 38.961 38.312 0.649 RESID 51 (N): H 7.347 7.347 8.190 -0.843 RESID 52 (E): N 115.889 115.889 118.368 -2.479 RESID 52 (E): HA 4.888 4.888 4.768 0.120 RESID 52 (E): CA 54.785 54.785 52.837 1.948 RESID 52 (E): CB 31.020 31.020 31.584 -0.564 RESID 52 (E): H 7.438 7.438 7.588 -0.150 RESID 53 (P): HA 4.210 4.210 4.231 -0.021 RESID 53 (P): CA 66.960 66.960 65.248 1.712 RESID 53 (P): CB 32.948 32.948 31.900 1.048 RESID 54 (S): N 113.711 113.711 112.139 1.572 RESID 54 (S): HA 4.173 4.173 4.305 -0.132 RESID 54 (S): CA 61.650 61.650 60.069 1.581 RESID 54 (S): CB 62.930 62.930 63.208 -0.278 RESID 54 (S): H 8.946 8.946 8.067 0.879 RESID 55 (R): N 116.455 116.455 120.059 -3.604 RESID 55 (R): HA 4.404 4.404 4.366 0.038 RESID 55 (R): CA 57.310 57.310 56.688 0.622 RESID 55 (R): CB 33.612 33.612 30.363 3.249 RESID 55 (R): H 7.759 7.759 7.294 0.465 RESID 56 (L): N 121.468 121.468 123.404 -1.936 RESID 56 (L): HA 4.135 4.135 4.321 -0.186 RESID 56 (L): CA 59.900 59.900 60.057 -0.157 RESID 56 (L): CB 40.997 40.997 39.516 1.481 RESID 56 (L): H 7.472 7.472 8.478 -1.006 RESID 57 (P): HA 4.696 4.696 4.205 0.491 RESID 57 (P): CA 66.180 66.180 66.138 0.042 RESID 57 (P): CB 32.390 32.390 31.143 1.246 RESID 58 (L): N 119.923 119.923 118.251 1.672 RESID 58 (L): HA 4.050 4.050 4.058 -0.008 RESID 58 (L): CA 58.320 58.320 57.823 0.497 RESID 58 (L): CB 42.028 42.028 41.633 0.395 RESID 58 (L): H 8.734 8.734 7.722 1.012 RESID 59 (F): N 116.632 116.632 119.958 -3.326 RESID 59 (F): HA 4.479 4.479 4.263 0.216 RESID 59 (F): CA 63.080 63.080 60.331 2.749 RESID 59 (F): CB 38.852 38.852 38.654 0.198 RESID 59 (F): H 8.312 8.312 8.460 -0.148 RESID 60 (D): N 120.603 120.603 119.139 1.464 RESID 60 (D): HA 4.671 4.671 4.431 0.240 RESID 60 (D): CA 57.870 57.870 56.240 1.630 RESID 60 (D): CB 41.541 41.541 40.954 0.587 RESID 60 (D): H 7.462 7.462 7.875 -0.413 RESID 61 (A): N 122.470 122.470 122.601 -0.131 RESID 61 (A): HA 4.261 4.261 3.969 0.292 RESID 61 (A): CA 54.546 54.546 54.585 -0.039 RESID 61 (A): CB 18.880 18.880 18.894 -0.014 RESID 61 (A): H 7.664 7.664 7.673 -0.009 RESID 62 (I): N 115.525 115.525 117.820 -2.295 RESID 62 (I): HA 3.682 3.682 2.963 0.719 RESID 62 (I): CA 63.420 63.420 63.226 0.194 RESID 62 (I): CB 40.155 40.155 38.108 2.047 RESID 62 (I): H 7.653 7.653 7.642 0.011 RESID 63 (R): N 121.016 121.016 120.663 0.353 RESID 63 (R): HA 3.474 3.474 3.433 0.041 RESID 63 (R): CA 62.370 62.370 61.279 1.091 RESID 63 (R): H 6.917 6.917 7.424 -0.507 RESID 64 (P): HA 4.311 4.311 4.132 0.179 RESID 64 (P): CA 65.740 65.740 65.446 0.294 RESID 64 (P): CB 32.187 32.187 31.113 1.074 RESID 65 (L): N 114.713 114.713 115.074 -0.361 RESID 65 (L): HA 3.920 3.920 4.072 -0.152 RESID 65 (L): CA 55.660 55.660 56.110 -0.450 RESID 65 (L): CB 42.108 42.108 41.825 0.283 RESID 65 (L): H 8.074 8.074 7.627 0.447 RESID 66 (I): N 120.129 120.129 118.813 1.316 RESID 66 (I): HA 4.305 4.305 4.057 0.248 RESID 66 (I): CA 56.760 56.760 61.722 -4.962 RESID 66 (I): CB 36.644 36.644 37.411 -0.767 RESID 66 (I): H 7.398 7.398 7.360 0.038 RESID 67 (P): HA 4.305 4.305 4.353 -0.048 RESID 67 (P): CA 63.640 63.640 62.614 1.026 RESID 67 (P): CB 33.289 33.289 32.403 0.887 RESID 68 (L): N 124.673 124.673 123.278 1.395 RESID 68 (L): HA 3.850 3.850 4.001 -0.151 RESID 68 (L): CA 59.620 59.620 59.265 0.355 RESID 68 (L): CB 42.467 42.467 41.920 0.547 RESID 68 (L): H 8.471 8.471 8.378 0.093 RESID 69 (K): N 115.247 115.247 118.752 -3.505 RESID 69 (K): HA 4.169 4.169 4.020 0.149 RESID 69 (K): CA 59.020 59.020 59.057 -0.037 RESID 69 (K): CB 32.506 32.506 31.534 0.972 RESID 69 (K): H 8.536 8.536 8.491 0.045 RESID 70 (H): N 118.849 118.849 116.954 1.895 RESID 70 (H): HA 5.225 5.225 4.460 0.765 RESID 70 (H): CA 54.889 54.889 58.544 -3.655 RESID 70 (H): CB 35.038 35.038 29.547 5.491 RESID 70 (H): H 8.060 8.060 8.448 -0.388 RESID 71 (Q): N 122.130 122.130 119.437 2.693 RESID 71 (Q): HA 3.699 3.699 3.988 -0.289 RESID 71 (Q): CA 61.690 61.690 59.645 2.045 RESID 71 (Q): CB 29.250 29.250 28.806 0.444 RESID 71 (Q): H 7.732 7.732 8.489 -0.757 RESID 72 (V): N 119.182 119.182 119.766 -0.584 RESID 72 (V): HA 3.808 3.808 3.662 0.146 RESID 72 (V): CA 67.220 67.220 66.616 0.604 RESID 72 (V): CB 31.814 31.814 31.654 0.160 RESID 72 (V): H 8.203 8.203 7.837 0.366 RESID 73 (E): N 121.878 121.878 119.609 2.269 RESID 73 (E): HA 3.978 3.978 3.981 -0.003 RESID 73 (E): CA 60.100 60.100 59.263 0.837 RESID 73 (E): CB 30.660 30.660 29.707 0.953 RESID 73 (E): H 8.136 8.136 7.808 0.328 RESID 74 (Y): N 119.780 119.780 121.324 -1.544 RESID 74 (Y): HA 3.677 3.677 4.061 -0.384 RESID 74 (Y): CA 63.310 63.310 62.196 1.114 RESID 74 (Y): CB 40.020 40.020 38.419 1.601 RESID 74 (Y): H 8.491 8.491 8.489 0.002 RESID 75 (D): N 120.231 120.231 118.734 1.497 RESID 75 (D): HA 4.143 4.143 4.470 -0.327 RESID 75 (D): CA 57.560 57.560 57.161 0.399 RESID 75 (D): CB 40.578 40.578 40.282 0.296 RESID 75 (D): H 8.566 8.566 8.013 0.553 RESID 76 (Q): N 118.324 118.324 118.165 0.159 RESID 76 (Q): HA 4.056 4.056 4.022 0.034 RESID 76 (Q): CA 58.430 58.430 58.083 0.347 RESID 76 (Q): CB 29.430 29.430 28.754 0.676 RESID 76 (Q): H 7.844 7.844 7.667 0.177 RESID 77 (L): N 117.932 117.932 117.010 0.922 RESID 77 (L): HA 4.197 4.197 4.258 -0.061 RESID 77 (L): CA 55.910 55.910 55.798 0.112 RESID 77 (L): CB 45.404 45.404 43.302 2.102 RESID 77 (L): H 7.665 7.665 7.410 0.255 RESID 78 (T): N 110.323 110.323 113.139 -2.816 RESID 78 (T): HA 3.709 3.709 4.458 -0.749 RESID 78 (T): CA 59.750 59.750 58.632 1.118 RESID 78 (T): CB 69.110 69.110 70.320 -1.210 RESID 78 (T): H 7.130 7.130 7.876 -0.746 RESID 79 (P): HA 4.246 4.246 4.513 -0.267 RESID 79 (P): CA 63.680 63.680 62.580 1.100 RESID 79 (P): CB 32.391 32.391 32.600 -0.209 N HA C CA CB H RESID 3 (R): 1.657 0.011 ----- -0.168 -0.005 0.223 RESID 4 (K): 1.284 -0.031 ----- 0.186 1.364 -0.087 RESID 5 (V): 3.193 -0.129 ----- 0.429 0.495 -0.029 RESID 6 (A): -0.092 -0.241 ----- 0.645 0.859 0.781 RESID 7 (R): 0.923 0.068 ----- 0.600 0.662 0.059 RESID 8 (E): -0.349 -0.074 ----- 0.045 0.028 -0.045 RESID 9 (F): 1.675 -0.242 ----- 2.972 0.960 -0.323 RESID 10 (R): -0.935 0.357 ----- 0.642 1.084 -0.028 RESID 11 (H): -2.084 0.194 ----- -0.076 0.062 -0.110 RESID 12 (K): 1.985 0.109 ----- 0.451 0.323 0.094 RESID 13 (V): -0.025 -0.528 ----- 1.619 0.769 0.025 RESID 14 (D): -1.670 -0.064 ----- 0.309 0.482 0.499 RESID 15 (F): -0.983 0.128 ----- -0.137 1.320 0.016 RESID 16 (L): -0.260 0.039 ----- 1.852 2.633 -0.141 RESID 17 (I): 3.227 -0.186 ----- 1.464 0.743 1.200 RESID 18 (E): 2.103 0.200 ----- -0.195 1.314 -0.249 RESID 19 (N): 0.340 0.144 ----- 0.348 1.311 -0.157 RESID 20 (D): 6.524 -0.361 ----- 1.742 -0.154 0.240 RESID 21 (A): -1.366 0.153 ----- 0.471 0.466 0.557 RESID 22 (E): 0.745 0.168 ----- 0.213 2.715 -1.144 RESID 23 (K): 3.589 0.044 ----- 2.574 1.255 -0.364 RESID 24 (D): -2.099 -0.132 ----- 1.258 0.370 0.782 RESID 25 (Y): -0.366 0.003 ----- 0.500 -0.084 -0.719 RESID 26 (L): 0.935 -0.224 ----- 1.132 0.316 0.205 RESID 27 (Y): -1.613 -0.297 ----- 4.649 1.171 0.033 RESID 28 (D): 3.631 0.043 ----- 1.071 0.713 0.469 RESID 29 (V): 1.420 0.067 ----- 0.134 0.253 0.532 RESID 30 (L): 2.359 -0.058 ----- 0.504 0.611 -0.333 RESID 31 (R): 3.642 0.008 ----- 0.798 0.097 0.357 RESID 32 (M): 1.191 0.147 ----- -0.704 -0.604 0.374 RESID 33 (Y): 2.728 0.517 ----- 0.401 1.738 -0.244 RESID 34 (H): 2.684 -0.417 ----- 1.038 1.182 0.532 RESID 35 (Q): -4.943 -0.245 ----- 0.163 0.973 -0.637 RESID 36 (T): -0.085 -0.031 ----- 0.686 1.851 0.046 RESID 37 (M): 0.995 -0.421 ----- 0.888 0.858 2.090 RESID 38 (D): -3.377 -0.074 ----- 0.122 -1.370 -0.393 RESID 39 (V): 3.317 0.027 ----- 0.502 1.025 -0.426 RESID 40 (A): 2.438 -0.155 ----- 0.478 0.141 0.224 RESID 41 (V): 3.306 -0.078 ----- 0.982 0.964 0.164 RESID 42 (L): -0.355 0.304 ----- 0.841 -1.240 -0.024 RESID 43 (V): -1.453 -0.223 ----- 2.199 0.730 0.336 RESID 44 (G): -1.251 ----- ----- 1.071 ----- -0.042 RESID 45 (D): 0.122 0.172 ----- 0.590 0.404 0.905 RESID 46 (L): 2.457 0.387 ----- 0.524 1.457 0.568 RESID 47 (K): 0.664 0.032 ----- 0.611 0.911 0.499 RESID 48 (L): -3.449 0.096 ----- -0.023 -0.097 -0.353 RESID 49 (V): -1.674 0.415 ----- -0.223 2.510 -0.267 RESID 50 (I): 7.846 -0.491 ----- 1.236 -3.339 0.948 RESID 51 (N): 0.182 -0.009 ----- 0.130 0.649 -0.843 RESID 52 (E): -2.479 0.120 ----- 1.948 -0.564 -0.150 RESID 53 (P): ----- -0.021 ----- 1.712 1.048 ----- RESID 54 (S): 1.572 -0.132 ----- 1.581 -0.278 0.879 RESID 55 (R): -3.604 0.038 ----- 0.622 3.249 0.465 RESID 56 (L): -1.936 -0.186 ----- -0.157 1.481 -1.006 RESID 57 (P): ----- 0.491 ----- 0.042 1.246 ----- RESID 58 (L): 1.672 -0.008 ----- 0.497 0.395 1.012 RESID 59 (F): -3.326 0.216 ----- 2.749 0.198 -0.148 RESID 60 (D): 1.464 0.240 ----- 1.630 0.587 -0.413 RESID 61 (A): -0.131 0.292 ----- -0.039 -0.014 -0.009 RESID 62 (I): -2.295 0.719 ----- 0.194 2.047 0.011 RESID 63 (R): 0.353 0.041 ----- 1.091 ----- -0.507 RESID 64 (P): ----- 0.179 ----- 0.294 1.074 ----- RESID 65 (L): -0.361 -0.152 ----- -0.450 0.283 0.447 RESID 66 (I): 1.316 0.248 ----- -4.962 -0.767 0.038 RESID 67 (P): ----- -0.048 ----- 1.026 0.887 ----- RESID 68 (L): 1.395 -0.151 ----- 0.355 0.547 0.093 RESID 69 (K): -3.505 0.149 ----- -0.037 0.972 0.045 RESID 70 (H): 1.895 0.765 ----- -3.655 5.491 -0.388 RESID 71 (Q): 2.693 -0.289 ----- 2.045 0.444 -0.757 RESID 72 (V): -0.584 0.146 ----- 0.604 0.160 0.366 RESID 73 (E): 2.269 -0.003 ----- 0.837 0.953 0.328 RESID 74 (Y): -1.544 -0.384 ----- 1.114 1.601 0.002 RESID 75 (D): 1.497 -0.327 ----- 0.399 0.296 0.553 RESID 76 (Q): 0.159 0.034 ----- 0.347 0.676 0.177 RESID 77 (L): 0.922 -0.061 ----- 0.112 2.102 0.255 RESID 78 (T): -2.816 -0.749 ----- 1.118 -1.210 -0.746 RESID 79 (P): ----- -0.267 ----- 1.100 -0.209 ----- DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 72 Average Difference: -0.463 +/- 2.346 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 79 Average Difference: -0.002 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 78 Average Difference: -0.657 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 76 Average Difference: -0.709 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 72 Average Difference: -0.088 +/- 0.536 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.849 -0.319 RESID 2 (D): CA 55.590 55.590 53.660 1.930 RESID 2 (D): CB 41.693 41.693 42.888 -1.195 RESID 3 (R): N 121.498 121.498 119.460 2.038 RESID 3 (R): HA 4.241 4.241 3.909 0.332 RESID 3 (R): CA 57.670 57.670 57.998 -0.328 RESID 3 (R): CB 30.510 30.510 29.412 1.099 RESID 3 (R): H 8.382 8.382 8.679 -0.297 RESID 4 (K): N 122.257 122.257 120.656 1.601 RESID 4 (K): HA 4.058 4.058 4.100 -0.042 RESID 4 (K): CA 59.710 59.710 59.194 0.516 RESID 4 (K): CB 33.276 33.276 32.317 0.959 RESID 4 (K): H 8.226 8.226 7.817 0.409 RESID 5 (V): N 120.494 120.494 119.189 1.305 RESID 5 (V): HA 3.721 3.721 3.881 -0.160 RESID 5 (V): CA 66.650 66.650 65.668 0.982 RESID 5 (V): CB 32.074 32.074 30.854 1.220 RESID 5 (V): H 8.109 8.109 8.082 0.027 RESID 6 (A): N 123.149 123.149 123.075 0.074 RESID 6 (A): HA 4.035 4.035 4.345 -0.310 RESID 6 (A): CA 55.890 55.890 55.361 0.529 RESID 6 (A): CB 19.260 19.260 18.369 0.891 RESID 6 (A): H 8.374 8.374 8.302 0.072 RESID 7 (R): N 119.587 119.587 119.055 0.532 RESID 7 (R): HA 4.001 4.001 3.943 0.058 RESID 7 (R): CA 59.770 59.770 58.754 1.016 RESID 7 (R): CB 30.770 30.770 30.055 0.715 RESID 7 (R): H 7.992 7.992 8.628 -0.636 RESID 8 (E): N 119.745 119.745 120.349 -0.604 RESID 8 (E): HA 4.058 4.058 4.143 -0.085 RESID 8 (E): CA 59.770 59.770 59.471 0.299 RESID 8 (E): CB 29.950 29.950 29.796 0.154 RESID 8 (E): H 8.165 8.165 8.401 -0.236 RESID 9 (F): N 121.436 121.436 119.585 1.851 RESID 9 (F): HA 4.127 4.127 4.373 -0.246 RESID 9 (F): CA 63.020 63.020 59.958 3.062 RESID 9 (F): CB 39.623 39.623 38.528 1.095 RESID 9 (F): H 8.180 8.180 8.246 -0.066 RESID 10 (R): N 119.028 119.028 119.819 -0.791 RESID 10 (R): HA 3.861 3.861 3.524 0.337 RESID 10 (R): CA 59.580 59.580 59.224 0.356 RESID 10 (R): CB 30.320 30.320 29.438 0.882 RESID 10 (R): H 7.910 7.910 7.949 -0.039 RESID 11 (H): N 116.563 116.563 118.644 -2.081 RESID 11 (H): HA 4.456 4.456 4.251 0.205 RESID 11 (H): CA 59.180 59.180 59.116 0.064 RESID 11 (H): CB 30.030 30.030 29.924 0.106 RESID 11 (H): H 8.001 8.001 8.116 -0.115 RESID 12 (K): N 120.773 120.773 119.044 1.729 RESID 12 (K): HA 4.008 4.008 3.954 0.054 RESID 12 (K): CA 59.980 59.980 59.551 0.429 RESID 12 (K): CB 32.693 32.693 32.382 0.311 RESID 12 (K): H 7.796 7.796 7.715 0.081 RESID 13 (V): N 120.125 120.125 120.623 -0.498 RESID 13 (V): HA 3.111 3.111 3.576 -0.465 RESID 13 (V): CA 68.180 68.180 66.927 1.253 RESID 13 (V): CB 32.140 32.140 31.610 0.530 RESID 13 (V): H 7.821 7.821 7.823 -0.002 RESID 14 (D): N 117.462 117.462 118.965 -1.503 RESID 14 (D): HA 4.262 4.262 4.371 -0.109 RESID 14 (D): CA 57.400 57.400 57.052 0.348 RESID 14 (D): CB 41.314 41.314 40.815 0.499 RESID 14 (D): H 8.276 8.276 7.820 0.456 RESID 15 (F): N 117.914 117.914 119.480 -1.566 RESID 15 (F): HA 4.362 4.362 4.327 0.035 RESID 15 (F): CA 60.190 60.190 60.438 -0.248 RESID 15 (F): CB 40.698 40.698 39.478 1.220 RESID 15 (F): H 7.664 7.664 7.712 -0.048 RESID 16 (L): N 116.737 116.737 116.766 -0.029 RESID 16 (L): HA 4.234 4.234 4.110 0.124 RESID 16 (L): CA 56.420 56.420 54.914 1.506 RESID 16 (L): CB 45.078 45.078 42.204 2.874 RESID 16 (L): H 7.658 7.658 7.920 -0.262 RESID 17 (I): N 120.533 120.533 116.477 4.056 RESID 17 (I): HA 4.108 4.108 4.298 -0.190 RESID 17 (I): CA 60.540 60.540 59.149 1.391 RESID 17 (I): CB 38.357 38.357 37.369 0.988 RESID 17 (I): H 8.336 8.336 7.418 0.918 RESID 18 (E): N 124.531 124.531 122.688 1.843 RESID 18 (E): HA 4.210 4.210 4.069 0.141 RESID 18 (E): CA 58.600 58.600 58.451 0.149 RESID 18 (E): CB 31.010 31.010 29.562 1.448 RESID 18 (E): H 8.276 8.276 8.755 -0.479 RESID 19 (N): N 117.630 117.630 118.979 -1.349 RESID 19 (N): HA 4.805 4.805 4.621 0.184 RESID 19 (N): CA 53.738 53.738 53.654 0.084 RESID 19 (N): CB 41.178 41.178 39.065 2.114 RESID 19 (N): H 7.700 7.700 8.184 -0.484 RESID 20 (D): N 127.428 127.428 118.704 8.724 RESID 20 (D): HA 4.249 4.249 4.681 -0.432 RESID 20 (D): CA 58.850 58.850 56.597 2.253 RESID 20 (D): CB 41.314 41.314 41.350 -0.036 RESID 20 (D): H 8.998 8.998 8.656 0.342 RESID 21 (A): N 122.271 122.271 123.529 -1.258 RESID 21 (A): HA 4.260 4.260 4.140 0.120 RESID 21 (A): CA 56.000 56.000 55.258 0.742 RESID 21 (A): CB 18.650 18.650 18.236 0.414 RESID 21 (A): H 8.346 8.346 8.156 0.190 RESID 22 (E): N 118.716 118.716 118.118 0.598 RESID 22 (E): HA 4.114 4.114 4.002 0.112 RESID 22 (E): CA 60.360 60.360 59.709 0.651 RESID 22 (E): CB 31.772 31.772 28.938 2.834 RESID 22 (E): H 7.724 7.724 8.872 -1.148 RESID 23 (K): N 121.088 121.088 117.617 3.471 RESID 23 (K): HA 3.811 3.811 3.745 0.066 RESID 23 (K): CA 61.670 61.670 58.841 2.829 RESID 23 (K): CB 33.070 33.070 31.777 1.293 RESID 23 (K): H 7.618 7.618 8.182 -0.564 RESID 24 (D): N 119.010 119.010 120.688 -1.678 RESID 24 (D): HA 4.489 4.489 4.528 -0.039 RESID 24 (D): CA 58.510 58.510 57.207 1.303 RESID 24 (D): CB 40.837 40.837 40.815 0.022 RESID 24 (D): H 8.424 8.424 7.904 0.520 RESID 25 (Y): N 120.417 120.417 120.547 -0.130 RESID 25 (Y): HA 4.243 4.243 4.146 0.097 RESID 25 (Y): CA 62.190 62.190 61.288 0.902 RESID 25 (Y): CB 38.499 38.499 38.472 0.027 RESID 25 (Y): H 7.676 7.676 8.156 -0.480 RESID 26 (L): N 120.960 120.960 119.629 1.331 RESID 26 (L): HA 3.601 3.601 3.784 -0.183 RESID 26 (L): CA 59.440 59.440 58.441 0.999 RESID 26 (L): CB 42.151 42.151 41.664 0.487 RESID 26 (L): H 7.965 7.965 7.692 0.273 RESID 27 (Y): N 116.521 116.521 117.785 -1.264 RESID 27 (Y): HA 3.776 3.776 4.085 -0.309 RESID 27 (Y): CA 64.410 64.410 59.468 4.942 RESID 27 (Y): CB 38.403 38.403 37.034 1.369 RESID 27 (Y): H 8.097 8.097 7.901 0.196 RESID 28 (D): N 123.384 123.384 120.031 3.353 RESID 28 (D): HA 4.476 4.476 4.404 0.072 RESID 28 (D): CA 58.540 58.540 58.138 0.402 RESID 28 (D): CB 41.394 41.394 40.415 0.979 RESID 28 (D): H 8.355 8.355 7.910 0.445 RESID 29 (V): N 121.272 121.272 120.504 0.768 RESID 29 (V): HA 3.713 3.713 3.544 0.169 RESID 29 (V): CA 66.650 66.650 67.167 -0.517 RESID 29 (V): CB 31.918 31.918 31.810 0.108 RESID 29 (V): H 8.252 8.252 7.532 0.720 RESID 30 (L): N 122.443 122.443 119.308 3.135 RESID 30 (L): HA 4.043 4.043 4.037 0.006 RESID 30 (L): CA 58.880 58.880 57.973 0.907 RESID 30 (L): CB 42.281 42.281 41.564 0.717 RESID 30 (L): H 7.987 7.987 7.796 0.191 RESID 31 (R): N 122.386 122.386 119.259 3.127 RESID 31 (R): HA 4.016 4.016 3.972 0.044 RESID 31 (R): CA 60.380 60.380 59.676 0.704 RESID 31 (R): CB 30.400 30.400 30.196 0.204 RESID 31 (R): H 8.637 8.637 8.217 0.420 RESID 32 (M): N 120.006 120.006 118.447 1.559 RESID 32 (M): HA 4.359 4.359 4.236 0.123 RESID 32 (M): CA 58.490 58.490 57.911 0.579 RESID 32 (M): CB 31.677 31.677 31.681 -0.004 RESID 32 (M): H 8.327 8.327 7.802 0.525 RESID 33 (Y): N 123.220 123.220 121.149 2.071 RESID 33 (Y): HA 4.724 4.724 4.197 0.527 RESID 33 (Y): CA 61.000 61.000 60.968 0.032 RESID 33 (Y): CB 39.687 39.687 37.790 1.897 RESID 33 (Y): H 8.054 8.054 8.189 -0.135 RESID 34 (H): N 120.860 120.860 118.167 2.693 RESID 34 (H): HA 3.776 3.776 4.162 -0.386 RESID 34 (H): CA 60.710 60.710 59.719 0.991 RESID 34 (H): CB 31.392 31.392 30.227 1.165 RESID 34 (H): H 8.548 8.548 7.893 0.655 RESID 35 (Q): N 113.582 113.582 118.198 -4.616 RESID 35 (Q): HA 4.000 4.000 4.196 -0.196 RESID 35 (Q): CA 58.680 58.680 58.324 0.356 RESID 35 (Q): CB 30.550 30.550 29.353 1.197 RESID 35 (Q): H 7.542 7.542 8.180 -0.638 RESID 36 (T): N 111.117 111.117 113.031 -1.914 RESID 36 (T): HA 4.214 4.214 4.123 0.091 RESID 36 (T): CA 63.980 63.980 64.057 -0.077 RESID 36 (T): CB 71.670 71.670 69.547 2.123 RESID 36 (T): H 8.569 8.569 8.305 0.264 RESID 37 (M): N 120.444 120.444 117.144 3.300 RESID 37 (M): HA 3.740 3.740 4.080 -0.340 RESID 37 (M): CA 56.430 56.430 56.029 0.401 RESID 37 (M): CB 31.399 31.399 30.515 0.884 RESID 37 (M): H 9.542 9.542 7.509 2.033 RESID 38 (D): N 117.020 117.020 120.271 -3.251 RESID 38 (D): HA 4.944 4.944 4.959 -0.015 RESID 38 (D): CA 53.476 53.476 52.691 0.784 RESID 38 (D): CB 42.040 42.040 43.930 -1.890 RESID 38 (D): H 7.456 7.456 7.898 -0.442 RESID 39 (V): N 128.507 128.507 125.095 3.412 RESID 39 (V): HA 3.831 3.831 3.778 0.053 RESID 39 (V): CA 64.840 64.840 64.317 0.523 RESID 39 (V): CB 32.700 32.700 31.694 1.006 RESID 39 (V): H 8.425 8.425 8.851 -0.426 RESID 40 (A): N 125.621 125.621 122.816 2.805 RESID 40 (A): HA 3.987 3.987 4.035 -0.048 RESID 40 (A): CA 55.860 55.860 55.143 0.717 RESID 40 (A): CB 18.470 18.470 18.469 0.001 RESID 40 (A): H 7.998 7.998 7.837 0.161 RESID 41 (V): N 122.132 122.132 118.727 3.405 RESID 41 (V): HA 3.571 3.571 3.725 -0.154 RESID 41 (V): CA 66.680 66.680 66.220 0.460 RESID 41 (V): CB 32.702 32.702 31.479 1.223 RESID 41 (V): H 7.663 7.663 7.435 0.228 RESID 42 (L): N 120.190 120.190 120.586 -0.396 RESID 42 (L): HA 4.260 4.260 3.902 0.358 RESID 42 (L): CA 58.990 58.990 58.032 0.958 RESID 42 (L): CB 40.705 40.705 41.759 -1.054 RESID 42 (L): H 7.361 7.361 7.330 0.031 RESID 43 (V): N 116.802 116.802 118.026 -1.224 RESID 43 (V): HA 3.417 3.417 3.600 -0.183 RESID 43 (V): CA 68.780 68.780 65.739 3.041 RESID 43 (V): CB 31.980 31.980 30.383 1.597 RESID 43 (V): H 8.062 8.062 7.641 0.421 RESID 44 (G): N 106.242 106.242 107.682 -1.440 RESID 44 (G): CA 48.316 48.316 47.238 1.078 RESID 44 (G): H 7.901 7.901 7.854 0.047 RESID 45 (D): N 123.359 123.359 123.343 0.016 RESID 45 (D): HA 4.665 4.665 4.445 0.220 RESID 45 (D): CA 57.760 57.760 57.781 -0.021 RESID 45 (D): CB 40.868 40.868 40.741 0.127 RESID 45 (D): H 8.680 8.680 7.746 0.934 RESID 46 (L): N 123.201 123.201 120.925 2.276 RESID 46 (L): HA 4.066 4.066 3.819 0.247 RESID 46 (L): CA 58.120 58.120 57.823 0.297 RESID 46 (L): CB 42.999 42.999 41.701 1.298 RESID 46 (L): H 9.018 9.018 8.492 0.526 RESID 47 (K): N 119.196 119.196 118.831 0.365 RESID 47 (K): HA 3.970 3.970 4.139 -0.169 RESID 47 (K): CA 60.290 60.290 59.792 0.498 RESID 47 (K): CB 33.141 33.141 32.278 0.863 RESID 47 (K): H 8.017 8.017 7.811 0.206 RESID 48 (L): N 116.358 116.358 120.419 -4.061 RESID 48 (L): HA 4.161 4.161 4.076 0.085 RESID 48 (L): CA 57.670 57.670 57.870 -0.200 RESID 48 (L): CB 42.160 42.160 42.519 -0.359 RESID 48 (L): H 7.143 7.143 7.694 -0.551 RESID 49 (V): N 112.662 112.662 115.363 -2.701 RESID 49 (V): HA 4.473 4.473 4.076 0.397 RESID 49 (V): CA 62.060 62.060 62.985 -0.925 RESID 49 (V): CB 35.166 35.166 32.579 2.587 RESID 49 (V): H 7.266 7.266 7.672 -0.406 RESID 50 (I): N 124.631 124.631 119.243 5.388 RESID 50 (I): HA 3.845 3.845 4.395 -0.550 RESID 50 (I): CA 61.590 61.590 60.949 0.641 RESID 50 (I): CB 35.161 35.161 39.088 -3.927 RESID 50 (I): H 8.475 8.475 7.708 0.767 RESID 51 (N): N 119.027 119.027 119.318 -0.291 RESID 51 (N): HA 4.707 4.707 4.648 0.059 RESID 51 (N): CA 53.448 53.448 54.024 -0.576 RESID 51 (N): CB 38.961 38.961 38.603 0.357 RESID 51 (N): H 7.347 7.347 8.066 -0.719 RESID 52 (E): N 115.889 115.889 118.381 -2.492 RESID 52 (E): HA 4.888 4.888 4.804 0.084 RESID 52 (E): CA 54.785 54.785 53.179 1.606 RESID 52 (E): CB 31.020 31.020 30.407 0.613 RESID 52 (E): H 7.438 7.438 7.574 -0.136 RESID 53 (P): HA 4.210 4.210 4.176 0.034 RESID 53 (P): CA 66.960 66.960 66.107 0.853 RESID 53 (P): CB 32.948 32.948 31.828 1.120 RESID 54 (S): N 113.711 113.711 111.328 2.383 RESID 54 (S): HA 4.173 4.173 4.298 -0.125 RESID 54 (S): CA 61.650 61.650 60.557 1.093 RESID 54 (S): CB 62.930 62.930 63.393 -0.463 RESID 54 (S): H 8.946 8.946 8.434 0.512 RESID 55 (R): N 116.455 116.455 119.384 -2.929 RESID 55 (R): HA 4.404 4.404 4.358 0.046 RESID 55 (R): CA 57.310 57.310 57.199 0.111 RESID 55 (R): CB 33.612 33.612 30.501 3.111 RESID 55 (R): H 7.759 7.759 7.823 -0.064 RESID 56 (L): N 121.468 121.468 123.133 -1.665 RESID 56 (L): HA 4.135 4.135 4.270 -0.135 RESID 56 (L): CA 59.900 59.900 59.898 0.002 RESID 56 (L): CB 40.997 40.997 39.492 1.505 RESID 56 (L): H 7.472 7.472 8.425 -0.953 RESID 57 (P): HA 4.696 4.696 4.189 0.507 RESID 57 (P): CA 66.180 66.180 66.188 -0.007 RESID 57 (P): CB 32.390 32.390 31.128 1.262 RESID 58 (L): N 119.923 119.923 117.602 2.321 RESID 58 (L): HA 4.050 4.050 4.073 -0.023 RESID 58 (L): CA 58.320 58.320 57.666 0.654 RESID 58 (L): CB 42.028 42.028 41.383 0.645 RESID 58 (L): H 8.734 8.734 7.688 1.046 RESID 59 (F): N 116.632 116.632 120.624 -3.992 RESID 59 (F): HA 4.479 4.479 4.160 0.319 RESID 59 (F): CA 63.080 63.080 62.169 0.911 RESID 59 (F): CB 38.852 38.852 39.116 -0.264 RESID 59 (F): H 8.312 8.312 8.426 -0.114 RESID 60 (D): N 120.603 120.603 118.157 2.446 RESID 60 (D): HA 4.671 4.671 4.418 0.253 RESID 60 (D): CA 57.870 57.870 56.733 1.137 RESID 60 (D): CB 41.541 41.541 40.500 1.041 RESID 60 (D): H 7.462 7.462 7.811 -0.349 RESID 61 (A): N 122.470 122.470 121.849 0.621 RESID 61 (A): HA 4.261 4.261 3.975 0.286 RESID 61 (A): CA 54.546 54.546 54.324 0.222 RESID 61 (A): CB 18.880 18.880 18.703 0.177 RESID 61 (A): H 7.664 7.664 7.721 -0.057 RESID 62 (I): N 115.525 115.525 117.930 -2.405 RESID 62 (I): HA 3.682 3.682 2.966 0.716 RESID 62 (I): CA 63.420 63.420 63.498 -0.078 RESID 62 (I): CB 40.155 40.155 37.898 2.257 RESID 62 (I): H 7.653 7.653 7.821 -0.168 RESID 63 (R): N 121.016 121.016 119.903 1.113 RESID 63 (R): HA 3.474 3.474 3.405 0.069 RESID 63 (R): CA 62.370 62.370 61.674 0.696 RESID 63 (R): H 6.917 6.917 7.220 -0.303 RESID 64 (P): HA 4.311 4.311 4.107 0.204 RESID 64 (P): CA 65.740 65.740 65.563 0.177 RESID 64 (P): CB 32.187 32.187 31.037 1.150 RESID 65 (L): N 114.713 114.713 115.769 -1.056 RESID 65 (L): HA 3.920 3.920 4.064 -0.144 RESID 65 (L): CA 55.660 55.660 55.998 -0.338 RESID 65 (L): CB 42.108 42.108 41.848 0.260 RESID 65 (L): H 8.074 8.074 7.538 0.536 RESID 66 (I): N 120.129 120.129 118.867 1.262 RESID 66 (I): HA 4.305 4.305 4.090 0.215 RESID 66 (I): CA 56.760 56.760 61.666 -4.906 RESID 66 (I): CB 36.644 36.644 37.458 -0.814 RESID 66 (I): H 7.398 7.398 7.491 -0.093 RESID 67 (P): HA 4.305 4.305 4.345 -0.040 RESID 67 (P): CA 63.640 63.640 62.953 0.687 RESID 67 (P): CB 33.289 33.289 32.315 0.974 RESID 68 (L): N 124.673 124.673 122.067 2.606 RESID 68 (L): HA 3.850 3.850 3.910 -0.060 RESID 68 (L): CA 59.620 59.620 59.425 0.195 RESID 68 (L): CB 42.467 42.467 41.319 1.148 RESID 68 (L): H 8.471 8.471 8.341 0.130 RESID 69 (K): N 115.247 115.247 117.452 -2.205 RESID 69 (K): HA 4.169 4.169 4.080 0.089 RESID 69 (K): CA 59.020 59.020 59.226 -0.206 RESID 69 (K): CB 32.506 32.506 31.392 1.114 RESID 69 (K): H 8.536 8.536 8.673 -0.137 RESID 70 (H): N 118.849 118.849 118.715 0.134 RESID 70 (H): HA 5.225 5.225 4.404 0.821 RESID 70 (H): CA 54.889 54.889 58.279 -3.390 RESID 70 (H): CB 35.038 35.038 29.712 5.326 RESID 70 (H): H 8.060 8.060 8.349 -0.289 RESID 71 (Q): N 122.130 122.130 120.074 2.056 RESID 71 (Q): HA 3.699 3.699 3.994 -0.295 RESID 71 (Q): CA 61.690 61.690 59.504 2.186 RESID 71 (Q): CB 29.250 29.250 28.789 0.461 RESID 71 (Q): H 7.732 7.732 8.450 -0.718 RESID 72 (V): N 119.182 119.182 120.072 -0.890 RESID 72 (V): HA 3.808 3.808 3.769 0.039 RESID 72 (V): CA 67.220 67.220 65.641 1.579 RESID 72 (V): CB 31.814 31.814 31.834 -0.020 RESID 72 (V): H 8.203 8.203 7.636 0.567 RESID 73 (E): N 121.878 121.878 119.739 2.139 RESID 73 (E): HA 3.978 3.978 4.044 -0.066 RESID 73 (E): CA 60.100 60.100 59.380 0.720 RESID 73 (E): CB 30.660 30.660 29.765 0.895 RESID 73 (E): H 8.136 8.136 7.796 0.340 RESID 74 (Y): N 119.780 119.780 121.620 -1.840 RESID 74 (Y): HA 3.677 3.677 4.159 -0.482 RESID 74 (Y): CA 63.310 63.310 61.637 1.673 RESID 74 (Y): CB 40.020 40.020 38.292 1.728 RESID 74 (Y): H 8.491 8.491 8.542 -0.051 RESID 75 (D): N 120.231 120.231 118.309 1.922 RESID 75 (D): HA 4.143 4.143 4.503 -0.360 RESID 75 (D): CA 57.560 57.560 57.190 0.370 RESID 75 (D): CB 40.578 40.578 40.466 0.112 RESID 75 (D): H 8.566 8.566 7.985 0.581 RESID 76 (Q): N 118.324 118.324 117.583 0.741 RESID 76 (Q): HA 4.056 4.056 4.079 -0.023 RESID 76 (Q): CA 58.430 58.430 58.107 0.323 RESID 76 (Q): CB 29.430 29.430 28.877 0.553 RESID 76 (Q): H 7.844 7.844 7.673 0.171 RESID 77 (L): N 117.932 117.932 117.448 0.484 RESID 77 (L): HA 4.197 4.197 4.187 0.010 RESID 77 (L): CA 55.910 55.910 56.270 -0.360 RESID 77 (L): CB 45.404 45.404 42.921 2.483 RESID 77 (L): H 7.665 7.665 7.457 0.208 RESID 78 (T): N 110.323 110.323 113.659 -3.336 RESID 78 (T): HA 3.709 3.709 4.587 -0.878 RESID 78 (T): CA 59.750 59.750 58.603 1.147 RESID 78 (T): CB 69.110 69.110 70.117 -1.007 RESID 78 (T): H 7.130 7.130 7.426 -0.296 RESID 79 (P): HA 4.246 4.246 4.610 -0.364 RESID 79 (P): CA 63.680 63.680 62.497 1.183 RESID 79 (P): CB 32.391 32.391 32.548 -0.157 N HA C CA CB H RESID 3 (R): 2.038 0.332 ----- -0.328 1.099 -0.297 RESID 4 (K): 1.601 -0.042 ----- 0.516 0.959 0.409 RESID 5 (V): 1.305 -0.160 ----- 0.982 1.220 0.027 RESID 6 (A): 0.074 -0.310 ----- 0.529 0.891 0.072 RESID 7 (R): 0.532 0.058 ----- 1.016 0.715 -0.636 RESID 8 (E): -0.604 -0.085 ----- 0.299 0.154 -0.236 RESID 9 (F): 1.851 -0.246 ----- 3.062 1.095 -0.066 RESID 10 (R): -0.791 0.337 ----- 0.356 0.882 -0.039 RESID 11 (H): -2.081 0.205 ----- 0.064 0.106 -0.115 RESID 12 (K): 1.729 0.054 ----- 0.429 0.311 0.081 RESID 13 (V): -0.498 -0.465 ----- 1.253 0.530 -0.002 RESID 14 (D): -1.503 -0.109 ----- 0.348 0.499 0.456 RESID 15 (F): -1.566 0.035 ----- -0.248 1.220 -0.048 RESID 16 (L): -0.029 0.124 ----- 1.506 2.874 -0.262 RESID 17 (I): 4.056 -0.190 ----- 1.391 0.988 0.918 RESID 18 (E): 1.843 0.141 ----- 0.149 1.448 -0.479 RESID 19 (N): -1.349 0.184 ----- 0.084 2.114 -0.484 RESID 20 (D): 8.724 -0.432 ----- 2.253 -0.036 0.342 RESID 21 (A): -1.258 0.120 ----- 0.742 0.414 0.190 RESID 22 (E): 0.598 0.112 ----- 0.651 2.834 -1.148 RESID 23 (K): 3.471 0.066 ----- 2.829 1.293 -0.564 RESID 24 (D): -1.678 -0.039 ----- 1.303 0.022 0.520 RESID 25 (Y): -0.130 0.097 ----- 0.902 0.027 -0.480 RESID 26 (L): 1.331 -0.183 ----- 0.999 0.487 0.273 RESID 27 (Y): -1.264 -0.309 ----- 4.942 1.369 0.196 RESID 28 (D): 3.353 0.072 ----- 0.402 0.979 0.445 RESID 29 (V): 0.768 0.169 ----- -0.517 0.108 0.720 RESID 30 (L): 3.135 0.006 ----- 0.907 0.717 0.191 RESID 31 (R): 3.127 0.044 ----- 0.704 0.204 0.420 RESID 32 (M): 1.559 0.123 ----- 0.579 -0.004 0.525 RESID 33 (Y): 2.071 0.527 ----- 0.032 1.897 -0.135 RESID 34 (H): 2.693 -0.386 ----- 0.991 1.165 0.655 RESID 35 (Q): -4.616 -0.196 ----- 0.356 1.197 -0.638 RESID 36 (T): -1.914 0.091 ----- -0.077 2.123 0.264 RESID 37 (M): 3.300 -0.340 ----- 0.401 0.884 2.033 RESID 38 (D): -3.251 -0.015 ----- 0.784 -1.890 -0.442 RESID 39 (V): 3.412 0.053 ----- 0.523 1.006 -0.426 RESID 40 (A): 2.805 -0.048 ----- 0.717 0.001 0.161 RESID 41 (V): 3.405 -0.154 ----- 0.460 1.223 0.228 RESID 42 (L): -0.396 0.358 ----- 0.958 -1.054 0.031 RESID 43 (V): -1.224 -0.183 ----- 3.041 1.597 0.421 RESID 44 (G): -1.440 ----- ----- 1.078 ----- 0.047 RESID 45 (D): 0.016 0.220 ----- -0.021 0.127 0.934 RESID 46 (L): 2.276 0.247 ----- 0.297 1.298 0.526 RESID 47 (K): 0.365 -0.169 ----- 0.498 0.863 0.206 RESID 48 (L): -4.061 0.085 ----- -0.200 -0.359 -0.551 RESID 49 (V): -2.701 0.397 ----- -0.925 2.587 -0.406 RESID 50 (I): 5.388 -0.550 ----- 0.641 -3.927 0.767 RESID 51 (N): -0.291 0.059 ----- -0.576 0.357 -0.719 RESID 52 (E): -2.492 0.084 ----- 1.606 0.613 -0.136 RESID 53 (P): ----- 0.034 ----- 0.853 1.120 ----- RESID 54 (S): 2.383 -0.125 ----- 1.093 -0.463 0.512 RESID 55 (R): -2.929 0.046 ----- 0.111 3.111 -0.064 RESID 56 (L): -1.665 -0.135 ----- 0.002 1.505 -0.953 RESID 57 (P): ----- 0.507 ----- -0.007 1.262 ----- RESID 58 (L): 2.321 -0.023 ----- 0.654 0.645 1.046 RESID 59 (F): -3.992 0.319 ----- 0.911 -0.264 -0.114 RESID 60 (D): 2.446 0.253 ----- 1.137 1.041 -0.349 RESID 61 (A): 0.621 0.286 ----- 0.222 0.177 -0.057 RESID 62 (I): -2.405 0.716 ----- -0.078 2.257 -0.168 RESID 63 (R): 1.113 0.069 ----- 0.696 ----- -0.303 RESID 64 (P): ----- 0.204 ----- 0.177 1.150 ----- RESID 65 (L): -1.056 -0.144 ----- -0.338 0.260 0.536 RESID 66 (I): 1.262 0.215 ----- -4.906 -0.814 -0.093 RESID 67 (P): ----- -0.040 ----- 0.687 0.974 ----- RESID 68 (L): 2.606 -0.060 ----- 0.195 1.148 0.130 RESID 69 (K): -2.205 0.089 ----- -0.206 1.114 -0.137 RESID 70 (H): 0.134 0.821 ----- -3.390 5.326 -0.289 RESID 71 (Q): 2.056 -0.295 ----- 2.186 0.461 -0.718 RESID 72 (V): -0.890 0.039 ----- 1.579 -0.020 0.567 RESID 73 (E): 2.139 -0.066 ----- 0.720 0.895 0.340 RESID 74 (Y): -1.840 -0.482 ----- 1.673 1.728 -0.051 RESID 75 (D): 1.922 -0.360 ----- 0.370 0.112 0.581 RESID 76 (Q): 0.741 -0.023 ----- 0.323 0.553 0.171 RESID 77 (L): 0.484 0.010 ----- -0.360 2.483 0.208 RESID 78 (T): -3.336 -0.878 ----- 1.147 -1.007 -0.296 RESID 79 (P): ----- -0.364 ----- 1.183 -0.157 ----- DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 72 Average Difference: -0.439 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 79 Average Difference: -0.007 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 78 Average Difference: -0.606 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 76 Average Difference: -0.771 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 72 Average Difference: -0.059 +/- 0.511 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.797 -0.267 RESID 2 (D): CA 55.590 55.590 54.243 1.347 RESID 2 (D): CB 41.693 41.693 40.023 1.670 RESID 3 (R): N 121.498 121.498 119.099 2.399 RESID 3 (R): HA 4.241 4.241 4.334 -0.093 RESID 3 (R): CA 57.670 57.670 57.263 0.407 RESID 3 (R): CB 30.510 30.510 30.559 -0.049 RESID 3 (R): H 8.382 8.382 8.111 0.271 RESID 4 (K): N 122.257 122.257 122.358 -0.101 RESID 4 (K): HA 4.058 4.058 4.101 -0.043 RESID 4 (K): CA 59.710 59.710 59.731 -0.021 RESID 4 (K): CB 33.276 33.276 32.498 0.778 RESID 4 (K): H 8.226 8.226 7.909 0.317 RESID 5 (V): N 120.494 120.494 119.091 1.403 RESID 5 (V): HA 3.721 3.721 3.707 0.014 RESID 5 (V): CA 66.650 66.650 66.352 0.298 RESID 5 (V): CB 32.074 32.074 31.440 0.634 RESID 5 (V): H 8.109 8.109 7.859 0.250 RESID 6 (A): N 123.149 123.149 122.421 0.728 RESID 6 (A): HA 4.035 4.035 4.236 -0.201 RESID 6 (A): CA 55.890 55.890 54.963 0.927 RESID 6 (A): CB 19.260 19.260 18.285 0.975 RESID 6 (A): H 8.374 8.374 8.046 0.328 RESID 7 (R): N 119.587 119.587 118.705 0.882 RESID 7 (R): HA 4.001 4.001 3.927 0.074 RESID 7 (R): CA 59.770 59.770 59.368 0.402 RESID 7 (R): CB 30.770 30.770 30.168 0.602 RESID 7 (R): H 7.992 7.992 8.078 -0.086 RESID 8 (E): N 119.745 119.745 120.069 -0.324 RESID 8 (E): HA 4.058 4.058 4.176 -0.118 RESID 8 (E): CA 59.770 59.770 59.783 -0.014 RESID 8 (E): CB 29.950 29.950 29.793 0.157 RESID 8 (E): H 8.165 8.165 8.290 -0.125 RESID 9 (F): N 121.436 121.436 120.246 1.190 RESID 9 (F): HA 4.127 4.127 4.403 -0.276 RESID 9 (F): CA 63.020 63.020 59.898 3.122 RESID 9 (F): CB 39.623 39.623 38.370 1.253 RESID 9 (F): H 8.180 8.180 8.243 -0.063 RESID 10 (R): N 119.028 119.028 119.586 -0.558 RESID 10 (R): HA 3.861 3.861 3.656 0.205 RESID 10 (R): CA 59.580 59.580 58.351 1.229 RESID 10 (R): CB 30.320 30.320 29.023 1.297 RESID 10 (R): H 7.910 7.910 7.926 -0.016 RESID 11 (H): N 116.563 116.563 118.374 -1.811 RESID 11 (H): HA 4.456 4.456 4.269 0.187 RESID 11 (H): CA 59.180 59.180 58.984 0.196 RESID 11 (H): CB 30.030 30.030 29.991 0.039 RESID 11 (H): H 8.001 8.001 8.224 -0.223 RESID 12 (K): N 120.773 120.773 119.002 1.771 RESID 12 (K): HA 4.008 4.008 3.915 0.093 RESID 12 (K): CA 59.980 59.980 59.534 0.446 RESID 12 (K): CB 32.693 32.693 32.425 0.268 RESID 12 (K): H 7.796 7.796 7.747 0.049 RESID 13 (V): N 120.125 120.125 120.659 -0.534 RESID 13 (V): HA 3.111 3.111 3.581 -0.470 RESID 13 (V): CA 68.180 68.180 67.737 0.443 RESID 13 (V): CB 32.140 32.140 31.831 0.309 RESID 13 (V): H 7.821 7.821 8.020 -0.199 RESID 14 (D): N 117.462 117.462 118.767 -1.305 RESID 14 (D): HA 4.262 4.262 4.352 -0.090 RESID 14 (D): CA 57.400 57.400 56.925 0.475 RESID 14 (D): CB 41.314 41.314 40.857 0.457 RESID 14 (D): H 8.276 8.276 7.822 0.454 RESID 15 (F): N 117.914 117.914 119.290 -1.376 RESID 15 (F): HA 4.362 4.362 4.294 0.068 RESID 15 (F): CA 60.190 60.190 60.703 -0.513 RESID 15 (F): CB 40.698 40.698 39.571 1.127 RESID 15 (F): H 7.664 7.664 7.675 -0.011 RESID 16 (L): N 116.737 116.737 116.212 0.525 RESID 16 (L): HA 4.234 4.234 4.237 -0.003 RESID 16 (L): CA 56.420 56.420 54.851 1.569 RESID 16 (L): CB 45.078 45.078 42.255 2.823 RESID 16 (L): H 7.658 7.658 8.007 -0.349 RESID 17 (I): N 120.533 120.533 117.654 2.879 RESID 17 (I): HA 4.108 4.108 4.373 -0.265 RESID 17 (I): CA 60.540 60.540 59.068 1.472 RESID 17 (I): CB 38.357 38.357 37.078 1.279 RESID 17 (I): H 8.336 8.336 7.445 0.891 RESID 18 (E): N 124.531 124.531 123.928 0.603 RESID 18 (E): HA 4.210 4.210 4.040 0.170 RESID 18 (E): CA 58.600 58.600 58.494 0.106 RESID 18 (E): CB 31.010 31.010 29.591 1.419 RESID 18 (E): H 8.276 8.276 8.519 -0.243 RESID 19 (N): N 117.630 117.630 119.017 -1.387 RESID 19 (N): HA 4.805 4.805 4.593 0.212 RESID 19 (N): CA 53.738 53.738 53.153 0.585 RESID 19 (N): CB 41.178 41.178 39.510 1.668 RESID 19 (N): H 7.700 7.700 8.023 -0.323 RESID 20 (D): N 127.428 127.428 124.733 2.695 RESID 20 (D): HA 4.249 4.249 4.486 -0.237 RESID 20 (D): CA 58.850 58.850 57.610 1.240 RESID 20 (D): CB 41.314 41.314 41.062 0.252 RESID 20 (D): H 8.998 8.998 8.923 0.075 RESID 21 (A): N 122.271 122.271 122.519 -0.248 RESID 21 (A): HA 4.260 4.260 4.049 0.211 RESID 21 (A): CA 56.000 56.000 55.611 0.389 RESID 21 (A): CB 18.650 18.650 18.219 0.431 RESID 21 (A): H 8.346 8.346 7.768 0.578 RESID 22 (E): N 118.716 118.716 117.956 0.760 RESID 22 (E): HA 4.114 4.114 3.975 0.139 RESID 22 (E): CA 60.360 60.360 59.885 0.475 RESID 22 (E): CB 31.772 31.772 29.085 2.687 RESID 22 (E): H 7.724 7.724 8.889 -1.165 RESID 23 (K): N 121.088 121.088 118.730 2.358 RESID 23 (K): HA 3.811 3.811 3.724 0.087 RESID 23 (K): CA 61.670 61.670 58.980 2.690 RESID 23 (K): CB 33.070 33.070 32.027 1.043 RESID 23 (K): H 7.618 7.618 7.329 0.289 RESID 24 (D): N 119.010 119.010 120.838 -1.828 RESID 24 (D): HA 4.489 4.489 4.587 -0.098 RESID 24 (D): CA 58.510 58.510 57.537 0.973 RESID 24 (D): CB 40.837 40.837 40.473 0.364 RESID 24 (D): H 8.424 8.424 8.107 0.317 RESID 25 (Y): N 120.417 120.417 120.605 -0.188 RESID 25 (Y): HA 4.243 4.243 4.236 0.007 RESID 25 (Y): CA 62.190 62.190 61.384 0.806 RESID 25 (Y): CB 38.499 38.499 38.528 -0.029 RESID 25 (Y): H 7.676 7.676 8.233 -0.557 RESID 26 (L): N 120.960 120.960 120.097 0.863 RESID 26 (L): HA 3.601 3.601 3.806 -0.205 RESID 26 (L): CA 59.440 59.440 58.725 0.715 RESID 26 (L): CB 42.151 42.151 41.578 0.573 RESID 26 (L): H 7.965 7.965 7.873 0.092 RESID 27 (Y): N 116.521 116.521 117.788 -1.267 RESID 27 (Y): HA 3.776 3.776 4.146 -0.370 RESID 27 (Y): CA 64.410 64.410 59.616 4.794 RESID 27 (Y): CB 38.403 38.403 37.011 1.392 RESID 27 (Y): H 8.097 8.097 8.293 -0.196 RESID 28 (D): N 123.384 123.384 120.267 3.117 RESID 28 (D): HA 4.476 4.476 4.537 -0.061 RESID 28 (D): CA 58.540 58.540 57.752 0.788 RESID 28 (D): CB 41.394 41.394 40.367 1.027 RESID 28 (D): H 8.355 8.355 7.959 0.396 RESID 29 (V): N 121.272 121.272 120.711 0.561 RESID 29 (V): HA 3.713 3.713 3.781 -0.068 RESID 29 (V): CA 66.650 66.650 67.056 -0.406 RESID 29 (V): CB 31.918 31.918 31.930 -0.012 RESID 29 (V): H 8.252 8.252 7.728 0.524 RESID 30 (L): N 122.443 122.443 120.671 1.772 RESID 30 (L): HA 4.043 4.043 4.195 -0.152 RESID 30 (L): CA 58.880 58.880 58.272 0.608 RESID 30 (L): CB 42.281 42.281 41.749 0.532 RESID 30 (L): H 7.987 7.987 8.315 -0.328 RESID 31 (R): N 122.386 122.386 118.545 3.841 RESID 31 (R): HA 4.016 4.016 4.121 -0.105 RESID 31 (R): CA 60.380 60.380 58.767 1.613 RESID 31 (R): CB 30.400 30.400 29.843 0.557 RESID 31 (R): H 8.637 8.637 8.345 0.292 RESID 32 (M): N 120.006 120.006 119.477 0.529 RESID 32 (M): HA 4.359 4.359 4.301 0.058 RESID 32 (M): CA 58.490 58.490 58.136 0.354 RESID 32 (M): CB 31.677 31.677 32.163 -0.486 RESID 32 (M): H 8.327 8.327 8.196 0.131 RESID 33 (Y): N 123.220 123.220 120.924 2.296 RESID 33 (Y): HA 4.724 4.724 4.248 0.476 RESID 33 (Y): CA 61.000 61.000 60.379 0.621 RESID 33 (Y): CB 39.687 39.687 37.796 1.891 RESID 33 (Y): H 8.054 8.054 8.531 -0.477 RESID 34 (H): N 120.860 120.860 118.233 2.627 RESID 34 (H): HA 3.776 3.776 4.088 -0.312 RESID 34 (H): CA 60.710 60.710 59.546 1.164 RESID 34 (H): CB 31.392 31.392 30.226 1.166 RESID 34 (H): H 8.548 8.548 8.004 0.544 RESID 35 (Q): N 113.582 113.582 119.028 -5.446 RESID 35 (Q): HA 4.000 4.000 4.293 -0.293 RESID 35 (Q): CA 58.680 58.680 58.062 0.618 RESID 35 (Q): CB 30.550 30.550 29.310 1.240 RESID 35 (Q): H 7.542 7.542 8.296 -0.754 RESID 36 (T): N 111.117 111.117 109.677 1.440 RESID 36 (T): HA 4.214 4.214 4.196 0.018 RESID 36 (T): CA 63.980 63.980 63.021 0.959 RESID 36 (T): CB 71.670 71.670 69.566 2.104 RESID 36 (T): H 8.569 8.569 8.360 0.209 RESID 37 (M): N 120.444 120.444 116.816 3.628 RESID 37 (M): HA 3.740 3.740 4.274 -0.534 RESID 37 (M): CA 56.430 56.430 56.366 0.064 RESID 37 (M): CB 31.399 31.399 30.433 0.966 RESID 37 (M): H 9.542 9.542 7.462 2.080 RESID 38 (D): N 117.020 117.020 121.131 -4.111 RESID 38 (D): HA 4.944 4.944 4.797 0.147 RESID 38 (D): CA 53.476 53.476 54.033 -0.557 RESID 38 (D): CB 42.040 42.040 42.042 -0.002 RESID 38 (D): H 7.456 7.456 7.851 -0.395 RESID 39 (V): N 128.507 128.507 124.445 4.062 RESID 39 (V): HA 3.831 3.831 3.564 0.267 RESID 39 (V): CA 64.840 64.840 63.896 0.944 RESID 39 (V): CB 32.700 32.700 31.389 1.311 RESID 39 (V): H 8.425 8.425 8.569 -0.144 RESID 40 (A): N 125.621 125.621 122.253 3.368 RESID 40 (A): HA 3.987 3.987 3.991 -0.004 RESID 40 (A): CA 55.860 55.860 54.732 1.128 RESID 40 (A): CB 18.470 18.470 18.261 0.209 RESID 40 (A): H 7.998 7.998 8.258 -0.260 RESID 41 (V): N 122.132 122.132 118.633 3.499 RESID 41 (V): HA 3.571 3.571 3.765 -0.194 RESID 41 (V): CA 66.680 66.680 65.942 0.738 RESID 41 (V): CB 32.702 32.702 31.775 0.927 RESID 41 (V): H 7.663 7.663 7.664 -0.001 RESID 42 (L): N 120.190 120.190 119.174 1.016 RESID 42 (L): HA 4.260 4.260 4.251 0.009 RESID 42 (L): CA 58.990 58.990 58.398 0.592 RESID 42 (L): CB 40.705 40.705 41.271 -0.566 RESID 42 (L): H 7.361 7.361 7.385 -0.024 RESID 43 (V): N 116.802 116.802 119.692 -2.890 RESID 43 (V): HA 3.417 3.417 3.817 -0.400 RESID 43 (V): CA 68.780 68.780 67.078 1.702 RESID 43 (V): CB 31.980 31.980 30.959 1.021 RESID 43 (V): H 8.062 8.062 7.741 0.321 RESID 44 (G): N 106.242 106.242 107.877 -1.635 RESID 44 (G): CA 48.316 48.316 47.330 0.986 RESID 44 (G): H 7.901 7.901 8.010 -0.109 RESID 45 (D): N 123.359 123.359 123.332 0.027 RESID 45 (D): HA 4.665 4.665 4.322 0.343 RESID 45 (D): CA 57.760 57.760 57.495 0.265 RESID 45 (D): CB 40.868 40.868 40.774 0.094 RESID 45 (D): H 8.680 8.680 7.814 0.866 RESID 46 (L): N 123.201 123.201 120.318 2.883 RESID 46 (L): HA 4.066 4.066 3.469 0.597 RESID 46 (L): CA 58.120 58.120 57.434 0.686 RESID 46 (L): CB 42.999 42.999 41.194 1.805 RESID 46 (L): H 9.018 9.018 8.182 0.836 RESID 47 (K): N 119.196 119.196 117.802 1.394 RESID 47 (K): HA 3.970 3.970 4.026 -0.056 RESID 47 (K): CA 60.290 60.290 59.088 1.202 RESID 47 (K): CB 33.141 33.141 32.084 1.056 RESID 47 (K): H 8.017 8.017 7.578 0.439 RESID 48 (L): N 116.358 116.358 120.209 -3.851 RESID 48 (L): HA 4.161 4.161 3.940 0.221 RESID 48 (L): CA 57.670 57.670 58.044 -0.374 RESID 48 (L): CB 42.160 42.160 42.120 0.041 RESID 48 (L): H 7.143 7.143 7.530 -0.387 RESID 49 (V): N 112.662 112.662 114.135 -1.473 RESID 49 (V): HA 4.473 4.473 3.783 0.690 RESID 49 (V): CA 62.060 62.060 62.193 -0.133 RESID 49 (V): CB 35.166 35.166 32.099 3.067 RESID 49 (V): H 7.266 7.266 7.139 0.127 RESID 50 (I): N 124.631 124.631 118.093 6.538 RESID 50 (I): HA 3.845 3.845 4.156 -0.311 RESID 50 (I): CA 61.590 61.590 60.836 0.754 RESID 50 (I): CB 35.161 35.161 37.951 -2.790 RESID 50 (I): H 8.475 8.475 7.690 0.785 RESID 51 (N): N 119.027 119.027 119.595 -0.568 RESID 51 (N): HA 4.707 4.707 4.650 0.057 RESID 51 (N): CA 53.448 53.448 54.124 -0.676 RESID 51 (N): CB 38.961 38.961 38.616 0.345 RESID 51 (N): H 7.347 7.347 8.148 -0.801 RESID 52 (E): N 115.889 115.889 116.504 -0.615 RESID 52 (E): HA 4.888 4.888 4.875 0.013 RESID 52 (E): CA 54.785 54.785 52.918 1.867 RESID 52 (E): CB 31.020 31.020 31.110 -0.090 RESID 52 (E): H 7.438 7.438 7.480 -0.042 RESID 53 (P): HA 4.210 4.210 4.243 -0.033 RESID 53 (P): CA 66.960 66.960 65.695 1.265 RESID 53 (P): CB 32.948 32.948 31.949 0.999 RESID 54 (S): N 113.711 113.711 112.313 1.398 RESID 54 (S): HA 4.173 4.173 4.315 -0.142 RESID 54 (S): CA 61.650 61.650 60.981 0.669 RESID 54 (S): CB 62.930 62.930 63.431 -0.501 RESID 54 (S): H 8.946 8.946 8.213 0.733 RESID 55 (R): N 116.455 116.455 118.659 -2.204 RESID 55 (R): HA 4.404 4.404 4.333 0.071 RESID 55 (R): CA 57.310 57.310 56.827 0.483 RESID 55 (R): CB 33.612 33.612 30.508 3.104 RESID 55 (R): H 7.759 7.759 7.666 0.093 RESID 56 (L): N 121.468 121.468 123.453 -1.985 RESID 56 (L): HA 4.135 4.135 4.293 -0.158 RESID 56 (L): CA 59.900 59.900 60.261 -0.361 RESID 56 (L): CB 40.997 40.997 39.346 1.651 RESID 56 (L): H 7.472 7.472 8.459 -0.987 RESID 57 (P): HA 4.696 4.696 4.202 0.494 RESID 57 (P): CA 66.180 66.180 65.941 0.239 RESID 57 (P): CB 32.390 32.390 30.940 1.450 RESID 58 (L): N 119.923 119.923 117.596 2.327 RESID 58 (L): HA 4.050 4.050 4.168 -0.118 RESID 58 (L): CA 58.320 58.320 57.323 0.997 RESID 58 (L): CB 42.028 42.028 41.415 0.613 RESID 58 (L): H 8.734 8.734 7.460 1.274 RESID 59 (F): N 116.632 116.632 120.560 -3.928 RESID 59 (F): HA 4.479 4.479 4.335 0.144 RESID 59 (F): CA 63.080 63.080 59.678 3.402 RESID 59 (F): CB 38.852 38.852 39.083 -0.231 RESID 59 (F): H 8.312 8.312 8.829 -0.517 RESID 60 (D): N 120.603 120.603 118.606 1.997 RESID 60 (D): HA 4.671 4.671 4.451 0.220 RESID 60 (D): CA 57.870 57.870 56.977 0.893 RESID 60 (D): CB 41.541 41.541 41.116 0.425 RESID 60 (D): H 7.462 7.462 7.813 -0.351 RESID 61 (A): N 122.470 122.470 121.948 0.522 RESID 61 (A): HA 4.261 4.261 4.105 0.156 RESID 61 (A): CA 54.546 54.546 54.195 0.351 RESID 61 (A): CB 18.880 18.880 18.888 -0.008 RESID 61 (A): H 7.664 7.664 7.670 -0.006 RESID 62 (I): N 115.525 115.525 118.307 -2.782 RESID 62 (I): HA 3.682 3.682 2.889 0.793 RESID 62 (I): CA 63.420 63.420 63.351 0.069 RESID 62 (I): CB 40.155 40.155 37.981 2.174 RESID 62 (I): H 7.653 7.653 7.380 0.273 RESID 63 (R): N 121.016 121.016 120.654 0.362 RESID 63 (R): HA 3.474 3.474 3.425 0.049 RESID 63 (R): CA 62.370 62.370 61.294 1.076 RESID 63 (R): H 6.917 6.917 7.443 -0.526 RESID 64 (P): HA 4.311 4.311 4.115 0.196 RESID 64 (P): CA 65.740 65.740 65.509 0.231 RESID 64 (P): CB 32.187 32.187 30.948 1.239 RESID 65 (L): N 114.713 114.713 115.749 -1.036 RESID 65 (L): HA 3.920 3.920 4.081 -0.161 RESID 65 (L): CA 55.660 55.660 56.047 -0.387 RESID 65 (L): CB 42.108 42.108 41.938 0.171 RESID 65 (L): H 8.074 8.074 7.397 0.677 RESID 66 (I): N 120.129 120.129 119.000 1.129 RESID 66 (I): HA 4.305 4.305 4.153 0.152 RESID 66 (I): CA 56.760 56.760 61.812 -5.053 RESID 66 (I): CB 36.644 36.644 37.200 -0.556 RESID 66 (I): H 7.398 7.398 7.607 -0.209 RESID 67 (P): HA 4.305 4.305 4.386 -0.082 RESID 67 (P): CA 63.640 63.640 62.679 0.961 RESID 67 (P): CB 33.289 33.289 32.435 0.854 RESID 68 (L): N 124.673 124.673 122.294 2.379 RESID 68 (L): HA 3.850 3.850 3.922 -0.072 RESID 68 (L): CA 59.620 59.620 59.732 -0.112 RESID 68 (L): CB 42.467 42.467 41.443 1.024 RESID 68 (L): H 8.471 8.471 8.322 0.149 RESID 69 (K): N 115.247 115.247 119.127 -3.880 RESID 69 (K): HA 4.169 4.169 4.010 0.159 RESID 69 (K): CA 59.020 59.020 59.208 -0.188 RESID 69 (K): CB 32.506 32.506 31.932 0.574 RESID 69 (K): H 8.536 8.536 8.323 0.213 RESID 70 (H): N 118.849 118.849 116.663 2.186 RESID 70 (H): HA 5.225 5.225 4.381 0.844 RESID 70 (H): CA 54.889 54.889 58.278 -3.389 RESID 70 (H): CB 35.038 35.038 29.585 5.453 RESID 70 (H): H 8.060 8.060 8.350 -0.290 RESID 71 (Q): N 122.130 122.130 119.316 2.814 RESID 71 (Q): HA 3.699 3.699 4.039 -0.340 RESID 71 (Q): CA 61.690 61.690 59.675 2.015 RESID 71 (Q): CB 29.250 29.250 28.816 0.434 RESID 71 (Q): H 7.732 7.732 8.506 -0.774 RESID 72 (V): N 119.182 119.182 119.510 -0.328 RESID 72 (V): HA 3.808 3.808 3.680 0.128 RESID 72 (V): CA 67.220 67.220 66.804 0.416 RESID 72 (V): CB 31.814 31.814 31.313 0.501 RESID 72 (V): H 8.203 8.203 8.033 0.170 RESID 73 (E): N 121.878 121.878 120.009 1.869 RESID 73 (E): HA 3.978 3.978 4.329 -0.351 RESID 73 (E): CA 60.100 60.100 58.961 1.139 RESID 73 (E): CB 30.660 30.660 29.480 1.180 RESID 73 (E): H 8.136 8.136 7.947 0.189 RESID 74 (Y): N 119.780 119.780 120.652 -0.872 RESID 74 (Y): HA 3.677 3.677 4.065 -0.388 RESID 74 (Y): CA 63.310 63.310 62.124 1.185 RESID 74 (Y): CB 40.020 40.020 38.447 1.573 RESID 74 (Y): H 8.491 8.491 8.311 0.180 RESID 75 (D): N 120.231 120.231 118.593 1.638 RESID 75 (D): HA 4.143 4.143 4.645 -0.502 RESID 75 (D): CA 57.560 57.560 56.453 1.107 RESID 75 (D): CB 40.578 40.578 40.846 -0.268 RESID 75 (D): H 8.566 8.566 7.905 0.661 RESID 76 (Q): N 118.324 118.324 118.357 -0.033 RESID 76 (Q): HA 4.056 4.056 4.025 0.031 RESID 76 (Q): CA 58.430 58.430 58.370 0.060 RESID 76 (Q): CB 29.430 29.430 28.857 0.573 RESID 76 (Q): H 7.844 7.844 7.577 0.267 RESID 77 (L): N 117.932 117.932 116.038 1.894 RESID 77 (L): HA 4.197 4.197 4.246 -0.049 RESID 77 (L): CA 55.910 55.910 55.926 -0.016 RESID 77 (L): CB 45.404 45.404 43.188 2.216 RESID 77 (L): H 7.665 7.665 7.419 0.246 RESID 78 (T): N 110.323 110.323 113.053 -2.730 RESID 78 (T): HA 3.709 3.709 4.562 -0.853 RESID 78 (T): CA 59.750 59.750 58.959 0.791 RESID 78 (T): CB 69.110 69.110 70.872 -1.762 RESID 78 (T): H 7.130 7.130 7.584 -0.454 RESID 79 (P): HA 4.246 4.246 4.529 -0.283 RESID 79 (P): CA 63.680 63.680 62.618 1.062 RESID 79 (P): CB 32.391 32.391 33.013 -0.622 N HA C CA CB H RESID 3 (R): 2.399 -0.093 ----- 0.407 -0.049 0.271 RESID 4 (K): -0.101 -0.043 ----- -0.021 0.778 0.317 RESID 5 (V): 1.403 0.014 ----- 0.298 0.634 0.250 RESID 6 (A): 0.728 -0.201 ----- 0.927 0.975 0.328 RESID 7 (R): 0.882 0.074 ----- 0.402 0.602 -0.086 RESID 8 (E): -0.324 -0.118 ----- -0.014 0.157 -0.125 RESID 9 (F): 1.190 -0.276 ----- 3.122 1.253 -0.063 RESID 10 (R): -0.558 0.205 ----- 1.229 1.297 -0.016 RESID 11 (H): -1.811 0.187 ----- 0.196 0.039 -0.223 RESID 12 (K): 1.771 0.093 ----- 0.446 0.268 0.049 RESID 13 (V): -0.534 -0.470 ----- 0.443 0.309 -0.199 RESID 14 (D): -1.305 -0.090 ----- 0.475 0.457 0.454 RESID 15 (F): -1.376 0.068 ----- -0.513 1.127 -0.011 RESID 16 (L): 0.525 -0.003 ----- 1.569 2.823 -0.349 RESID 17 (I): 2.879 -0.265 ----- 1.472 1.279 0.891 RESID 18 (E): 0.603 0.170 ----- 0.106 1.419 -0.243 RESID 19 (N): -1.387 0.212 ----- 0.585 1.668 -0.323 RESID 20 (D): 2.695 -0.237 ----- 1.240 0.252 0.075 RESID 21 (A): -0.248 0.211 ----- 0.389 0.431 0.578 RESID 22 (E): 0.760 0.139 ----- 0.475 2.687 -1.165 RESID 23 (K): 2.358 0.087 ----- 2.690 1.043 0.289 RESID 24 (D): -1.828 -0.098 ----- 0.973 0.364 0.317 RESID 25 (Y): -0.188 0.007 ----- 0.806 -0.029 -0.557 RESID 26 (L): 0.863 -0.205 ----- 0.715 0.573 0.092 RESID 27 (Y): -1.267 -0.370 ----- 4.794 1.392 -0.196 RESID 28 (D): 3.117 -0.061 ----- 0.788 1.027 0.396 RESID 29 (V): 0.561 -0.068 ----- -0.406 -0.012 0.524 RESID 30 (L): 1.772 -0.152 ----- 0.608 0.532 -0.328 RESID 31 (R): 3.841 -0.105 ----- 1.613 0.557 0.292 RESID 32 (M): 0.529 0.058 ----- 0.354 -0.486 0.131 RESID 33 (Y): 2.296 0.476 ----- 0.621 1.891 -0.477 RESID 34 (H): 2.627 -0.312 ----- 1.164 1.166 0.544 RESID 35 (Q): -5.446 -0.293 ----- 0.618 1.240 -0.754 RESID 36 (T): 1.440 0.018 ----- 0.959 2.104 0.209 RESID 37 (M): 3.628 -0.534 ----- 0.064 0.966 2.080 RESID 38 (D): -4.111 0.147 ----- -0.557 -0.002 -0.395 RESID 39 (V): 4.062 0.267 ----- 0.944 1.311 -0.144 RESID 40 (A): 3.368 -0.004 ----- 1.128 0.209 -0.260 RESID 41 (V): 3.499 -0.194 ----- 0.738 0.927 -0.001 RESID 42 (L): 1.016 0.009 ----- 0.592 -0.566 -0.024 RESID 43 (V): -2.890 -0.400 ----- 1.702 1.021 0.321 RESID 44 (G): -1.635 ----- ----- 0.986 ----- -0.109 RESID 45 (D): 0.027 0.343 ----- 0.265 0.094 0.866 RESID 46 (L): 2.883 0.597 ----- 0.686 1.805 0.836 RESID 47 (K): 1.394 -0.056 ----- 1.202 1.056 0.439 RESID 48 (L): -3.851 0.221 ----- -0.374 0.041 -0.387 RESID 49 (V): -1.473 0.690 ----- -0.133 3.067 0.127 RESID 50 (I): 6.538 -0.311 ----- 0.754 -2.790 0.785 RESID 51 (N): -0.568 0.057 ----- -0.676 0.345 -0.801 RESID 52 (E): -0.615 0.013 ----- 1.867 -0.090 -0.042 RESID 53 (P): ----- -0.033 ----- 1.265 0.999 ----- RESID 54 (S): 1.398 -0.142 ----- 0.669 -0.501 0.733 RESID 55 (R): -2.204 0.071 ----- 0.483 3.104 0.093 RESID 56 (L): -1.985 -0.158 ----- -0.361 1.651 -0.987 RESID 57 (P): ----- 0.494 ----- 0.239 1.450 ----- RESID 58 (L): 2.327 -0.118 ----- 0.997 0.613 1.274 RESID 59 (F): -3.928 0.144 ----- 3.402 -0.231 -0.517 RESID 60 (D): 1.997 0.220 ----- 0.893 0.425 -0.351 RESID 61 (A): 0.522 0.156 ----- 0.351 -0.008 -0.006 RESID 62 (I): -2.782 0.793 ----- 0.069 2.174 0.273 RESID 63 (R): 0.362 0.049 ----- 1.076 ----- -0.526 RESID 64 (P): ----- 0.196 ----- 0.231 1.239 ----- RESID 65 (L): -1.036 -0.161 ----- -0.387 0.171 0.677 RESID 66 (I): 1.129 0.152 ----- -5.053 -0.556 -0.209 RESID 67 (P): ----- -0.082 ----- 0.961 0.854 ----- RESID 68 (L): 2.379 -0.072 ----- -0.112 1.024 0.149 RESID 69 (K): -3.880 0.159 ----- -0.188 0.574 0.213 RESID 70 (H): 2.186 0.844 ----- -3.389 5.453 -0.290 RESID 71 (Q): 2.814 -0.340 ----- 2.015 0.434 -0.774 RESID 72 (V): -0.328 0.128 ----- 0.416 0.501 0.170 RESID 73 (E): 1.869 -0.351 ----- 1.139 1.180 0.189 RESID 74 (Y): -0.872 -0.388 ----- 1.185 1.573 0.180 RESID 75 (D): 1.638 -0.502 ----- 1.107 -0.268 0.661 RESID 76 (Q): -0.033 0.031 ----- 0.060 0.573 0.267 RESID 77 (L): 1.894 -0.049 ----- -0.016 2.216 0.246 RESID 78 (T): -2.730 -0.853 ----- 0.791 -1.762 -0.454 RESID 79 (P): ----- -0.283 ----- 1.062 -0.622 ----- DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 72 Average Difference: -0.429 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 79 Average Difference: 0.005 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 78 Average Difference: -0.628 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 76 Average Difference: -0.804 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 72 Average Difference: -0.072 +/- 0.519 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.530 4.530 4.771 -0.241 RESID 2 (D): CA 55.590 55.590 54.473 1.117 RESID 2 (D): CB 41.693 41.693 41.337 0.356 RESID 3 (R): N 121.498 121.498 120.120 1.378 RESID 3 (R): HA 4.241 4.241 4.426 -0.185 RESID 3 (R): CA 57.670 57.670 56.447 1.223 RESID 3 (R): CB 30.510 30.510 30.848 -0.338 RESID 3 (R): H 8.382 8.382 8.109 0.273 RESID 4 (K): N 122.257 122.257 121.078 1.179 RESID 4 (K): HA 4.058 4.058 4.138 -0.080 RESID 4 (K): CA 59.710 59.710 59.066 0.644 RESID 4 (K): CB 33.276 33.276 31.526 1.750 RESID 4 (K): H 8.226 8.226 8.290 -0.064 RESID 5 (V): N 120.494 120.494 117.792 2.702 RESID 5 (V): HA 3.721 3.721 3.801 -0.080 RESID 5 (V): CA 66.650 66.650 66.346 0.304 RESID 5 (V): CB 32.074 32.074 31.301 0.773 RESID 5 (V): H 8.109 8.109 8.222 -0.113 RESID 6 (A): N 123.149 123.149 123.060 0.089 RESID 6 (A): HA 4.035 4.035 4.253 -0.218 RESID 6 (A): CA 55.890 55.890 55.330 0.561 RESID 6 (A): CB 19.260 19.260 18.330 0.930 RESID 6 (A): H 8.374 8.374 7.479 0.895 RESID 7 (R): N 119.587 119.587 118.903 0.684 RESID 7 (R): HA 4.001 4.001 3.894 0.107 RESID 7 (R): CA 59.770 59.770 59.244 0.526 RESID 7 (R): CB 30.770 30.770 30.183 0.587 RESID 7 (R): H 7.992 7.992 7.911 0.081 RESID 8 (E): N 119.745 119.745 120.181 -0.436 RESID 8 (E): HA 4.058 4.058 4.126 -0.068 RESID 8 (E): CA 59.770 59.770 59.459 0.311 RESID 8 (E): CB 29.950 29.950 29.855 0.096 RESID 8 (E): H 8.165 8.165 8.284 -0.119 RESID 9 (F): N 121.436 121.436 119.739 1.697 RESID 9 (F): HA 4.127 4.127 4.370 -0.243 RESID 9 (F): CA 63.020 63.020 59.997 3.023 RESID 9 (F): CB 39.623 39.623 38.460 1.163 RESID 9 (F): H 8.180 8.180 8.426 -0.246 RESID 10 (R): N 119.028 119.028 119.436 -0.408 RESID 10 (R): HA 3.861 3.861 3.636 0.225 RESID 10 (R): CA 59.580 59.580 58.142 1.438 RESID 10 (R): CB 30.320 30.320 28.942 1.378 RESID 10 (R): H 7.910 7.910 7.936 -0.026 RESID 11 (H): N 116.563 116.563 118.696 -2.133 RESID 11 (H): HA 4.456 4.456 4.218 0.238 RESID 11 (H): CA 59.180 59.180 58.984 0.196 RESID 11 (H): CB 30.030 30.030 29.954 0.076 RESID 11 (H): H 8.001 8.001 8.160 -0.159 RESID 12 (K): N 120.773 120.773 119.032 1.741 RESID 12 (K): HA 4.008 4.008 3.954 0.054 RESID 12 (K): CA 59.980 59.980 59.591 0.389 RESID 12 (K): CB 32.693 32.693 32.389 0.304 RESID 12 (K): H 7.796 7.796 7.728 0.068 RESID 13 (V): N 120.125 120.125 120.183 -0.058 RESID 13 (V): HA 3.111 3.111 3.661 -0.550 RESID 13 (V): CA 68.180 68.180 67.055 1.125 RESID 13 (V): CB 32.140 32.140 31.305 0.835 RESID 13 (V): H 7.821 7.821 7.818 0.003 RESID 14 (D): N 117.462 117.462 119.116 -1.654 RESID 14 (D): HA 4.262 4.262 4.353 -0.091 RESID 14 (D): CA 57.400 57.400 57.077 0.324 RESID 14 (D): CB 41.314 41.314 40.866 0.448 RESID 14 (D): H 8.276 8.276 7.825 0.451 RESID 15 (F): N 117.914 117.914 118.839 -0.925 RESID 15 (F): HA 4.362 4.362 4.330 0.032 RESID 15 (F): CA 60.190 60.190 60.678 -0.489 RESID 15 (F): CB 40.698 40.698 39.604 1.094 RESID 15 (F): H 7.664 7.664 7.717 -0.053 RESID 16 (L): N 116.737 116.737 116.825 -0.088 RESID 16 (L): HA 4.234 4.234 4.260 -0.026 RESID 16 (L): CA 56.420 56.420 54.807 1.613 RESID 16 (L): CB 45.078 45.078 42.388 2.690 RESID 16 (L): H 7.658 7.658 8.017 -0.359 RESID 17 (I): N 120.533 120.533 116.915 3.618 RESID 17 (I): HA 4.108 4.108 4.346 -0.238 RESID 17 (I): CA 60.540 60.540 59.201 1.339 RESID 17 (I): CB 38.357 38.357 37.332 1.025 RESID 17 (I): H 8.336 8.336 7.487 0.849 RESID 18 (E): N 124.531 124.531 123.555 0.976 RESID 18 (E): HA 4.210 4.210 4.043 0.167 RESID 18 (E): CA 58.600 58.600 58.383 0.216 RESID 18 (E): CB 31.010 31.010 29.625 1.385 RESID 18 (E): H 8.276 8.276 8.610 -0.334 RESID 19 (N): N 117.630 117.630 117.156 0.474 RESID 19 (N): HA 4.805 4.805 4.591 0.214 RESID 19 (N): CA 53.738 53.738 53.782 -0.044 RESID 19 (N): CB 41.178 41.178 39.664 1.514 RESID 19 (N): H 7.700 7.700 7.940 -0.240 RESID 20 (D): N 127.428 127.428 118.494 8.934 RESID 20 (D): HA 4.249 4.249 4.676 -0.427 RESID 20 (D): CA 58.850 58.850 56.238 2.612 RESID 20 (D): CB 41.314 41.314 41.059 0.255 RESID 20 (D): H 8.998 8.998 8.640 0.358 RESID 21 (A): N 122.271 122.271 123.517 -1.246 RESID 21 (A): HA 4.260 4.260 4.072 0.188 RESID 21 (A): CA 56.000 56.000 55.194 0.806 RESID 21 (A): CB 18.650 18.650 18.266 0.384 RESID 21 (A): H 8.346 8.346 8.225 0.121 RESID 22 (E): N 118.716 118.716 118.181 0.535 RESID 22 (E): HA 4.114 4.114 4.072 0.042 RESID 22 (E): CA 60.360 60.360 59.938 0.423 RESID 22 (E): CB 31.772 31.772 28.956 2.816 RESID 22 (E): H 7.724 7.724 8.859 -1.135 RESID 23 (K): N 121.088 121.088 117.763 3.325 RESID 23 (K): HA 3.811 3.811 3.762 0.049 RESID 23 (K): CA 61.670 61.670 58.920 2.750 RESID 23 (K): CB 33.070 33.070 31.776 1.294 RESID 23 (K): H 7.618 7.618 8.148 -0.530 RESID 24 (D): N 119.010 119.010 120.598 -1.588 RESID 24 (D): HA 4.489 4.489 4.530 -0.041 RESID 24 (D): CA 58.510 58.510 57.044 1.466 RESID 24 (D): CB 40.837 40.837 40.600 0.237 RESID 24 (D): H 8.424 8.424 7.548 0.876 RESID 25 (Y): N 120.417 120.417 120.361 0.056 RESID 25 (Y): HA 4.243 4.243 4.254 -0.011 RESID 25 (Y): CA 62.190 62.190 61.178 1.012 RESID 25 (Y): CB 38.499 38.499 38.479 0.020 RESID 25 (Y): H 7.676 7.676 8.110 -0.434 RESID 26 (L): N 120.960 120.960 119.880 1.080 RESID 26 (L): HA 3.601 3.601 3.814 -0.213 RESID 26 (L): CA 59.440 59.440 58.645 0.795 RESID 26 (L): CB 42.151 42.151 41.568 0.583 RESID 26 (L): H 7.965 7.965 7.812 0.153 RESID 27 (Y): N 116.521 116.521 118.095 -1.574 RESID 27 (Y): HA 3.776 3.776 4.109 -0.333 RESID 27 (Y): CA 64.410 64.410 59.307 5.103 RESID 27 (Y): CB 38.403 38.403 37.147 1.256 RESID 27 (Y): H 8.097 8.097 7.911 0.186 RESID 28 (D): N 123.384 123.384 120.204 3.180 RESID 28 (D): HA 4.476 4.476 4.426 0.050 RESID 28 (D): CA 58.540 58.540 58.431 0.109 RESID 28 (D): CB 41.394 41.394 40.938 0.456 RESID 28 (D): H 8.355 8.355 7.935 0.420 RESID 29 (V): N 121.272 121.272 119.924 1.348 RESID 29 (V): HA 3.713 3.713 3.772 -0.059 RESID 29 (V): CA 66.650 66.650 66.847 -0.197 RESID 29 (V): CB 31.918 31.918 31.727 0.191 RESID 29 (V): H 8.252 8.252 8.022 0.230 RESID 30 (L): N 122.443 122.443 119.807 2.636 RESID 30 (L): HA 4.043 4.043 4.038 0.005 RESID 30 (L): CA 58.880 58.880 58.227 0.653 RESID 30 (L): CB 42.281 42.281 41.526 0.755 RESID 30 (L): H 7.987 7.987 8.064 -0.077 RESID 31 (R): N 122.386 122.386 119.183 3.203 RESID 31 (R): HA 4.016 4.016 4.064 -0.048 RESID 31 (R): CA 60.380 60.380 60.031 0.349 RESID 31 (R): CB 30.400 30.400 30.340 0.060 RESID 31 (R): H 8.637 8.637 8.370 0.267 RESID 32 (M): N 120.006 120.006 119.510 0.496 RESID 32 (M): HA 4.359 4.359 4.250 0.109 RESID 32 (M): CA 58.490 58.490 59.349 -0.859 RESID 32 (M): CB 31.677 31.677 32.449 -0.772 RESID 32 (M): H 8.327 8.327 8.194 0.133 RESID 33 (Y): N 123.220 123.220 119.985 3.235 RESID 33 (Y): HA 4.724 4.724 4.156 0.568 RESID 33 (Y): CA 61.000 61.000 61.656 -0.656 RESID 33 (Y): CB 39.687 39.687 38.038 1.649 RESID 33 (Y): H 8.054 8.054 8.286 -0.232 RESID 34 (H): N 120.860 120.860 117.751 3.109 RESID 34 (H): HA 3.776 3.776 4.303 -0.527 RESID 34 (H): CA 60.710 60.710 59.002 1.708 RESID 34 (H): CB 31.392 31.392 30.573 0.819 RESID 34 (H): H 8.548 8.548 7.892 0.656 RESID 35 (Q): N 113.582 113.582 118.257 -4.675 RESID 35 (Q): HA 4.000 4.000 4.199 -0.199 RESID 35 (Q): CA 58.680 58.680 58.582 0.098 RESID 35 (Q): CB 30.550 30.550 29.789 0.761 RESID 35 (Q): H 7.542 7.542 8.465 -0.923 RESID 36 (T): N 111.117 111.117 109.506 1.611 RESID 36 (T): HA 4.214 4.214 4.325 -0.111 RESID 36 (T): CA 63.980 63.980 62.175 1.805 RESID 36 (T): CB 71.670 71.670 70.004 1.666 RESID 36 (T): H 8.569 8.569 8.182 0.387 RESID 37 (M): N 120.444 120.444 118.977 1.467 RESID 37 (M): HA 3.740 3.740 3.952 -0.212 RESID 37 (M): CA 56.430 56.430 56.297 0.133 RESID 37 (M): CB 31.399 31.399 31.427 -0.028 RESID 37 (M): H 9.542 9.542 8.270 1.272 RESID 38 (D): N 117.020 117.020 120.852 -3.832 RESID 38 (D): HA 4.944 4.944 4.754 0.190 RESID 38 (D): CA 53.476 53.476 54.322 -0.846 RESID 38 (D): CB 42.040 42.040 41.703 0.337 RESID 38 (D): H 7.456 7.456 8.012 -0.556 RESID 39 (V): N 128.507 128.507 125.628 2.879 RESID 39 (V): HA 3.831 3.831 3.868 -0.037 RESID 39 (V): CA 64.840 64.840 64.467 0.373 RESID 39 (V): CB 32.700 32.700 31.585 1.115 RESID 39 (V): H 8.425 8.425 8.678 -0.253 RESID 40 (A): N 125.621 125.621 122.146 3.475 RESID 40 (A): HA 3.987 3.987 4.201 -0.214 RESID 40 (A): CA 55.860 55.860 55.314 0.546 RESID 40 (A): CB 18.470 18.470 18.236 0.234 RESID 40 (A): H 7.998 7.998 8.424 -0.426 RESID 41 (V): N 122.132 122.132 119.296 2.836 RESID 41 (V): HA 3.571 3.571 3.819 -0.248 RESID 41 (V): CA 66.680 66.680 65.727 0.953 RESID 41 (V): CB 32.702 32.702 31.549 1.153 RESID 41 (V): H 7.663 7.663 8.118 -0.455 RESID 42 (L): N 120.190 120.190 120.622 -0.432 RESID 42 (L): HA 4.260 4.260 4.291 -0.031 RESID 42 (L): CA 58.990 58.990 58.160 0.830 RESID 42 (L): CB 40.705 40.705 41.312 -0.607 RESID 42 (L): H 7.361 7.361 7.741 -0.380 RESID 43 (V): N 116.802 116.802 120.078 -3.276 RESID 43 (V): HA 3.417 3.417 3.728 -0.311 RESID 43 (V): CA 68.780 68.780 66.765 2.015 RESID 43 (V): CB 31.980 31.980 31.293 0.687 RESID 43 (V): H 8.062 8.062 7.725 0.337 RESID 44 (G): N 106.242 106.242 107.605 -1.363 RESID 44 (G): CA 48.316 48.316 47.455 0.862 RESID 44 (G): H 7.901 7.901 8.191 -0.290 RESID 45 (D): N 123.359 123.359 123.309 0.050 RESID 45 (D): HA 4.665 4.665 4.328 0.337 RESID 45 (D): CA 57.760 57.760 57.165 0.595 RESID 45 (D): CB 40.868 40.868 40.555 0.313 RESID 45 (D): H 8.680 8.680 7.782 0.898 RESID 46 (L): N 123.201 123.201 120.309 2.892 RESID 46 (L): HA 4.066 4.066 3.707 0.359 RESID 46 (L): CA 58.120 58.120 57.850 0.270 RESID 46 (L): CB 42.999 42.999 41.578 1.421 RESID 46 (L): H 9.018 9.018 8.042 0.976 RESID 47 (K): N 119.196 119.196 118.947 0.249 RESID 47 (K): HA 3.970 3.970 4.155 -0.185 RESID 47 (K): CA 60.290 60.290 59.812 0.478 RESID 47 (K): CB 33.141 33.141 32.291 0.850 RESID 47 (K): H 8.017 8.017 7.660 0.357 RESID 48 (L): N 116.358 116.358 119.599 -3.241 RESID 48 (L): HA 4.161 4.161 3.985 0.176 RESID 48 (L): CA 57.670 57.670 57.600 0.070 RESID 48 (L): CB 42.160 42.160 41.768 0.392 RESID 48 (L): H 7.143 7.143 7.595 -0.452 RESID 49 (V): N 112.662 112.662 115.807 -3.145 RESID 49 (V): HA 4.473 4.473 4.066 0.407 RESID 49 (V): CA 62.060 62.060 62.280 -0.220 RESID 49 (V): CB 35.166 35.166 32.470 2.696 RESID 49 (V): H 7.266 7.266 7.484 -0.218 RESID 50 (I): N 124.631 124.631 118.912 5.719 RESID 50 (I): HA 3.845 3.845 4.337 -0.492 RESID 50 (I): CA 61.590 61.590 60.757 0.833 RESID 50 (I): CB 35.161 35.161 38.863 -3.702 RESID 50 (I): H 8.475 8.475 7.655 0.820 RESID 51 (N): N 119.027 119.027 119.037 -0.010 RESID 51 (N): HA 4.707 4.707 4.607 0.100 RESID 51 (N): CA 53.448 53.448 53.337 0.111 RESID 51 (N): CB 38.961 38.961 38.084 0.877 RESID 51 (N): H 7.347 7.347 8.083 -0.736 RESID 52 (E): N 115.889 115.889 118.675 -2.786 RESID 52 (E): HA 4.888 4.888 4.765 0.123 RESID 52 (E): CA 54.785 54.785 53.076 1.709 RESID 52 (E): CB 31.020 31.020 30.759 0.261 RESID 52 (E): H 7.438 7.438 7.527 -0.089 RESID 53 (P): HA 4.210 4.210 4.234 -0.024 RESID 53 (P): CA 66.960 66.960 65.649 1.311 RESID 53 (P): CB 32.948 32.948 31.931 1.017 RESID 54 (S): N 113.711 113.711 110.981 2.730 RESID 54 (S): HA 4.173 4.173 4.349 -0.176 RESID 54 (S): CA 61.650 61.650 60.442 1.208 RESID 54 (S): CB 62.930 62.930 63.482 -0.552 RESID 54 (S): H 8.946 8.946 8.120 0.826 RESID 55 (R): N 116.455 116.455 119.247 -2.792 RESID 55 (R): HA 4.404 4.404 4.376 0.028 RESID 55 (R): CA 57.310 57.310 57.180 0.130 RESID 55 (R): CB 33.612 33.612 30.420 3.192 RESID 55 (R): H 7.759 7.759 7.786 -0.027 RESID 56 (L): N 121.468 121.468 123.173 -1.705 RESID 56 (L): HA 4.135 4.135 4.220 -0.085 RESID 56 (L): CA 59.900 59.900 60.203 -0.303 RESID 56 (L): CB 40.997 40.997 39.337 1.660 RESID 56 (L): H 7.472 7.472 8.547 -1.075 RESID 57 (P): HA 4.696 4.696 4.176 0.520 RESID 57 (P): CA 66.180 66.180 65.985 0.195 RESID 57 (P): CB 32.390 32.390 31.017 1.373 RESID 58 (L): N 119.923 119.923 118.469 1.454 RESID 58 (L): HA 4.050 4.050 4.030 0.020 RESID 58 (L): CA 58.320 58.320 58.129 0.191 RESID 58 (L): CB 42.028 42.028 41.517 0.511 RESID 58 (L): H 8.734 8.734 7.719 1.015 RESID 59 (F): N 116.632 116.632 120.069 -3.437 RESID 59 (F): HA 4.479 4.479 4.235 0.244 RESID 59 (F): CA 63.080 63.080 62.002 1.078 RESID 59 (F): CB 38.852 38.852 39.097 -0.245 RESID 59 (F): H 8.312 8.312 8.738 -0.426 RESID 60 (D): N 120.603 120.603 118.101 2.502 RESID 60 (D): HA 4.671 4.671 4.486 0.185 RESID 60 (D): CA 57.870 57.870 56.672 1.198 RESID 60 (D): CB 41.541 41.541 40.660 0.881 RESID 60 (D): H 7.462 7.462 7.844 -0.382 RESID 61 (A): N 122.470 122.470 121.375 1.095 RESID 61 (A): HA 4.261 4.261 3.884 0.377 RESID 61 (A): CA 54.546 54.546 54.555 -0.009 RESID 61 (A): CB 18.880 18.880 18.973 -0.093 RESID 61 (A): H 7.664 7.664 7.667 -0.003 RESID 62 (I): N 115.525 115.525 117.933 -2.408 RESID 62 (I): HA 3.682 3.682 3.052 0.630 RESID 62 (I): CA 63.420 63.420 62.949 0.471 RESID 62 (I): CB 40.155 40.155 37.872 2.283 RESID 62 (I): H 7.653 7.653 7.692 -0.039 RESID 63 (R): N 121.016 121.016 120.818 0.198 RESID 63 (R): HA 3.474 3.474 3.655 -0.181 RESID 63 (R): CA 62.370 62.370 61.368 1.002 RESID 63 (R): H 6.917 6.917 7.518 -0.601 RESID 64 (P): HA 4.311 4.311 4.189 0.122 RESID 64 (P): CA 65.740 65.740 65.186 0.554 RESID 64 (P): CB 32.187 32.187 31.079 1.108 RESID 65 (L): N 114.713 114.713 116.235 -1.522 RESID 65 (L): HA 3.920 3.920 4.074 -0.154 RESID 65 (L): CA 55.660 55.660 56.002 -0.342 RESID 65 (L): CB 42.108 42.108 41.702 0.406 RESID 65 (L): H 8.074 8.074 7.402 0.672 RESID 66 (I): N 120.129 120.129 118.552 1.577 RESID 66 (I): HA 4.305 4.305 4.102 0.203 RESID 66 (I): CA 56.760 56.760 61.311 -4.551 RESID 66 (I): CB 36.644 36.644 37.427 -0.783 RESID 66 (I): H 7.398 7.398 7.336 0.062 RESID 67 (P): HA 4.305 4.305 4.318 -0.013 RESID 67 (P): CA 63.640 63.640 62.688 0.952 RESID 67 (P): CB 33.289 33.289 32.309 0.980 RESID 68 (L): N 124.673 124.673 123.789 0.884 RESID 68 (L): HA 3.850 3.850 4.013 -0.163 RESID 68 (L): CA 59.620 59.620 58.919 0.701 RESID 68 (L): CB 42.467 42.467 41.642 0.826 RESID 68 (L): H 8.471 8.471 8.358 0.113 RESID 69 (K): N 115.247 115.247 116.792 -1.545 RESID 69 (K): HA 4.169 4.169 4.044 0.125 RESID 69 (K): CA 59.020 59.020 59.442 -0.422 RESID 69 (K): CB 32.506 32.506 31.062 1.444 RESID 69 (K): H 8.536 8.536 8.584 -0.048 RESID 70 (H): N 118.849 118.849 118.582 0.267 RESID 70 (H): HA 5.225 5.225 4.380 0.845 RESID 70 (H): CA 54.889 54.889 58.422 -3.533 RESID 70 (H): CB 35.038 35.038 29.655 5.383 RESID 70 (H): H 8.060 8.060 8.316 -0.256 RESID 71 (Q): N 122.130 122.130 119.184 2.946 RESID 71 (Q): HA 3.699 3.699 4.097 -0.398 RESID 71 (Q): CA 61.690 61.690 59.524 2.166 RESID 71 (Q): CB 29.250 29.250 28.841 0.409 RESID 71 (Q): H 7.732 7.732 8.461 -0.729 RESID 72 (V): N 119.182 119.182 119.937 -0.755 RESID 72 (V): HA 3.808 3.808 3.718 0.090 RESID 72 (V): CA 67.220 67.220 66.705 0.515 RESID 72 (V): CB 31.814 31.814 30.995 0.819 RESID 72 (V): H 8.203 8.203 7.856 0.347 RESID 73 (E): N 121.878 121.878 120.009 1.869 RESID 73 (E): HA 3.978 3.978 4.075 -0.097 RESID 73 (E): CA 60.100 60.100 59.409 0.691 RESID 73 (E): CB 30.660 30.660 29.841 0.819 RESID 73 (E): H 8.136 8.136 7.915 0.221 RESID 74 (Y): N 119.780 119.780 121.168 -1.388 RESID 74 (Y): HA 3.677 3.677 4.244 -0.567 RESID 74 (Y): CA 63.310 63.310 61.858 1.452 RESID 74 (Y): CB 40.020 40.020 38.563 1.457 RESID 74 (Y): H 8.491 8.491 8.475 0.016 RESID 75 (D): N 120.231 120.231 119.289 0.942 RESID 75 (D): HA 4.143 4.143 4.472 -0.329 RESID 75 (D): CA 57.560 57.560 57.009 0.551 RESID 75 (D): CB 40.578 40.578 40.679 -0.101 RESID 75 (D): H 8.566 8.566 8.582 -0.016 RESID 76 (Q): N 118.324 118.324 117.467 0.857 RESID 76 (Q): HA 4.056 4.056 4.069 -0.013 RESID 76 (Q): CA 58.430 58.430 58.651 -0.221 RESID 76 (Q): CB 29.430 29.430 29.324 0.106 RESID 76 (Q): H 7.844 7.844 7.798 0.046 RESID 77 (L): N 117.932 117.932 117.274 0.658 RESID 77 (L): HA 4.197 4.197 4.156 0.041 RESID 77 (L): CA 55.910 55.910 56.380 -0.470 RESID 77 (L): CB 45.404 45.404 42.560 2.844 RESID 77 (L): H 7.665 7.665 7.526 0.139 RESID 78 (T): N 110.323 110.323 114.201 -3.878 RESID 78 (T): HA 3.709 3.709 4.228 -0.519 RESID 78 (T): CA 59.750 59.750 59.309 0.441 RESID 78 (T): CB 69.110 69.110 69.740 -0.630 RESID 78 (T): H 7.130 7.130 7.244 -0.114 RESID 79 (P): HA 4.246 4.246 4.265 -0.019 RESID 79 (P): CA 63.680 63.680 63.107 0.573 RESID 79 (P): CB 32.391 32.391 32.223 0.168 N HA C CA CB H RESID 3 (R): 1.378 -0.185 ----- 1.223 -0.338 0.273 RESID 4 (K): 1.179 -0.080 ----- 0.644 1.750 -0.064 RESID 5 (V): 2.702 -0.080 ----- 0.304 0.773 -0.113 RESID 6 (A): 0.089 -0.218 ----- 0.561 0.930 0.895 RESID 7 (R): 0.684 0.107 ----- 0.526 0.587 0.081 RESID 8 (E): -0.436 -0.068 ----- 0.311 0.096 -0.119 RESID 9 (F): 1.697 -0.243 ----- 3.023 1.163 -0.246 RESID 10 (R): -0.408 0.225 ----- 1.438 1.378 -0.026 RESID 11 (H): -2.133 0.238 ----- 0.196 0.076 -0.159 RESID 12 (K): 1.741 0.054 ----- 0.389 0.304 0.068 RESID 13 (V): -0.058 -0.550 ----- 1.125 0.835 0.003 RESID 14 (D): -1.654 -0.091 ----- 0.324 0.448 0.451 RESID 15 (F): -0.925 0.032 ----- -0.489 1.094 -0.053 RESID 16 (L): -0.088 -0.026 ----- 1.613 2.690 -0.359 RESID 17 (I): 3.618 -0.238 ----- 1.339 1.025 0.849 RESID 18 (E): 0.976 0.167 ----- 0.216 1.385 -0.334 RESID 19 (N): 0.474 0.214 ----- -0.044 1.514 -0.240 RESID 20 (D): 8.934 -0.427 ----- 2.612 0.255 0.358 RESID 21 (A): -1.246 0.188 ----- 0.806 0.384 0.121 RESID 22 (E): 0.535 0.042 ----- 0.423 2.816 -1.135 RESID 23 (K): 3.325 0.049 ----- 2.750 1.294 -0.530 RESID 24 (D): -1.588 -0.041 ----- 1.466 0.237 0.876 RESID 25 (Y): 0.056 -0.011 ----- 1.012 0.020 -0.434 RESID 26 (L): 1.080 -0.213 ----- 0.795 0.583 0.153 RESID 27 (Y): -1.574 -0.333 ----- 5.103 1.256 0.186 RESID 28 (D): 3.180 0.050 ----- 0.109 0.456 0.420 RESID 29 (V): 1.348 -0.059 ----- -0.197 0.191 0.230 RESID 30 (L): 2.636 0.005 ----- 0.653 0.755 -0.077 RESID 31 (R): 3.203 -0.048 ----- 0.349 0.060 0.267 RESID 32 (M): 0.496 0.109 ----- -0.859 -0.772 0.133 RESID 33 (Y): 3.235 0.568 ----- -0.656 1.649 -0.232 RESID 34 (H): 3.109 -0.527 ----- 1.708 0.819 0.656 RESID 35 (Q): -4.675 -0.199 ----- 0.098 0.761 -0.923 RESID 36 (T): 1.611 -0.111 ----- 1.805 1.666 0.387 RESID 37 (M): 1.467 -0.212 ----- 0.133 -0.028 1.272 RESID 38 (D): -3.832 0.190 ----- -0.846 0.337 -0.556 RESID 39 (V): 2.879 -0.037 ----- 0.373 1.115 -0.253 RESID 40 (A): 3.475 -0.214 ----- 0.546 0.234 -0.426 RESID 41 (V): 2.836 -0.248 ----- 0.953 1.153 -0.455 RESID 42 (L): -0.432 -0.031 ----- 0.830 -0.607 -0.380 RESID 43 (V): -3.276 -0.311 ----- 2.015 0.687 0.337 RESID 44 (G): -1.363 ----- ----- 0.862 ----- -0.290 RESID 45 (D): 0.050 0.337 ----- 0.595 0.313 0.898 RESID 46 (L): 2.892 0.359 ----- 0.270 1.421 0.976 RESID 47 (K): 0.249 -0.185 ----- 0.478 0.850 0.357 RESID 48 (L): -3.241 0.176 ----- 0.070 0.392 -0.452 RESID 49 (V): -3.145 0.407 ----- -0.220 2.696 -0.218 RESID 50 (I): 5.719 -0.492 ----- 0.833 -3.702 0.820 RESID 51 (N): -0.010 0.100 ----- 0.111 0.877 -0.736 RESID 52 (E): -2.786 0.123 ----- 1.709 0.261 -0.089 RESID 53 (P): ----- -0.024 ----- 1.311 1.017 ----- RESID 54 (S): 2.730 -0.176 ----- 1.208 -0.552 0.826 RESID 55 (R): -2.792 0.028 ----- 0.130 3.192 -0.027 RESID 56 (L): -1.705 -0.085 ----- -0.303 1.660 -1.075 RESID 57 (P): ----- 0.520 ----- 0.195 1.373 ----- RESID 58 (L): 1.454 0.020 ----- 0.191 0.511 1.015 RESID 59 (F): -3.437 0.244 ----- 1.078 -0.245 -0.426 RESID 60 (D): 2.502 0.185 ----- 1.198 0.881 -0.382 RESID 61 (A): 1.095 0.377 ----- -0.009 -0.093 -0.003 RESID 62 (I): -2.408 0.630 ----- 0.471 2.283 -0.039 RESID 63 (R): 0.198 -0.181 ----- 1.002 ----- -0.601 RESID 64 (P): ----- 0.122 ----- 0.554 1.108 ----- RESID 65 (L): -1.522 -0.154 ----- -0.342 0.406 0.672 RESID 66 (I): 1.577 0.203 ----- -4.551 -0.783 0.062 RESID 67 (P): ----- -0.013 ----- 0.952 0.980 ----- RESID 68 (L): 0.884 -0.163 ----- 0.701 0.826 0.113 RESID 69 (K): -1.545 0.125 ----- -0.422 1.444 -0.048 RESID 70 (H): 0.267 0.845 ----- -3.533 5.383 -0.256 RESID 71 (Q): 2.946 -0.398 ----- 2.166 0.409 -0.729 RESID 72 (V): -0.755 0.090 ----- 0.515 0.819 0.347 RESID 73 (E): 1.869 -0.097 ----- 0.691 0.819 0.221 RESID 74 (Y): -1.388 -0.567 ----- 1.452 1.457 0.016 RESID 75 (D): 0.942 -0.329 ----- 0.551 -0.101 -0.016 RESID 76 (Q): 0.857 -0.013 ----- -0.221 0.106 0.046 RESID 77 (L): 0.658 0.041 ----- -0.470 2.844 0.139 RESID 78 (T): -3.878 -0.519 ----- 0.441 -0.630 -0.114 RESID 79 (P): ----- -0.019 ----- 0.573 0.168 ----- DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 72 Average Difference: -0.452 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 79 Average Difference: 0.010 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 78 Average Difference: -0.590 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 76 Average Difference: -0.786 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 72 Average Difference: -0.027 +/- 0.498 ppm