For BMRB entry 17967: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.625 -0.335 RESID 0 (A): CA 52.530 52.530 52.007 0.523 RESID 0 (A): CB 19.730 19.730 20.370 -0.640 RESID 1 (M): N 122.210 122.210 125.566 -3.356 RESID 1 (M): HA 4.300 4.300 5.060 -0.760 RESID 1 (M): CA 56.030 56.030 55.100 0.930 RESID 1 (M): CB 33.430 33.430 34.036 -0.606 RESID 1 (M): H 8.370 8.370 8.494 -0.124 RESID 2 (F): N 122.310 122.310 126.837 -4.527 RESID 2 (F): HA 4.630 4.630 4.790 -0.160 RESID 2 (F): CA 57.330 57.330 56.283 1.047 RESID 2 (F): CB 39.430 39.430 40.091 -0.661 RESID 2 (F): H 8.370 8.370 8.399 -0.029 RESID 3 (Q): N 123.510 123.510 124.516 -1.006 RESID 3 (Q): HA 4.180 4.180 4.469 -0.289 RESID 3 (Q): CA 56.130 56.130 54.173 1.957 RESID 3 (Q): CB 29.930 29.930 32.455 -2.525 RESID 3 (Q): H 8.260 8.260 8.349 -0.089 RESID 4 (D): N 125.010 125.010 121.373 3.637 RESID 4 (D): HA 4.790 4.790 4.439 0.351 RESID 4 (D): CA 51.930 51.930 53.903 -1.973 RESID 4 (D): CB 41.730 41.730 41.265 0.465 RESID 4 (D): H 8.420 8.420 8.261 0.159 RESID 5 (P): HA 4.120 4.120 4.432 -0.312 RESID 5 (P): CA 64.030 64.030 63.218 0.812 RESID 5 (P): CB 32.330 32.330 31.896 0.434 RESID 6 (Q): N 119.710 119.710 120.704 -0.994 RESID 6 (Q): HA 4.160 4.160 4.147 0.013 RESID 6 (Q): CA 56.630 56.630 54.680 1.950 RESID 6 (Q): CB 29.330 29.330 25.713 3.617 RESID 6 (Q): H 8.430 8.430 7.478 0.952 RESID 7 (E): N 122.110 122.110 122.492 -0.382 RESID 7 (E): HA 4.200 4.200 3.912 0.288 RESID 7 (E): CA 56.030 56.030 57.797 -1.767 RESID 7 (E): CB 30.530 30.530 29.947 0.583 RESID 7 (E): H 7.940 7.940 8.126 -0.186 RESID 8 (R): N 123.410 123.410 114.074 9.336 RESID 8 (R): HA 4.400 4.400 4.268 0.132 RESID 8 (R): CA 54.130 54.130 56.133 -2.003 RESID 8 (R): CB 29.330 29.330 28.299 1.031 RESID 8 (R): H 7.660 7.660 8.172 -0.512 RESID 9 (P): HA 4.350 4.350 4.683 -0.333 RESID 9 (P): CA 63.530 63.530 62.296 1.234 RESID 9 (P): CB 32.630 32.630 32.916 -0.286 RESID 10 (R): N 123.810 123.810 117.042 6.768 RESID 10 (R): HA 4.670 4.670 4.921 -0.251 RESID 10 (R): CA 56.830 56.830 55.621 1.209 RESID 10 (R): CB 32.530 32.530 31.951 0.579 RESID 10 (R): H 8.710 8.710 8.828 -0.118 RESID 11 (K): N 118.410 118.410 119.545 -1.135 RESID 11 (K): HA 5.050 5.050 4.802 0.248 RESID 11 (K): CA 53.330 53.330 54.549 -1.219 RESID 11 (K): CB 35.430 35.430 34.679 0.751 RESID 11 (K): H 7.800 7.800 7.703 0.097 RESID 12 (L): N 125.010 125.010 126.136 -1.126 RESID 12 (L): HA 4.170 4.170 4.183 -0.013 RESID 12 (L): CA 59.730 59.730 59.209 0.521 RESID 12 (L): CB 40.530 40.530 39.967 0.563 RESID 12 (L): H 10.210 10.210 9.193 1.017 RESID 13 (P): HA 4.220 4.220 4.263 -0.043 RESID 13 (P): CA 67.230 67.230 65.692 1.538 RESID 13 (P): CB 30.730 30.730 31.022 -0.292 RESID 14 (Q): N 117.810 117.810 117.443 0.367 RESID 14 (Q): HA 4.190 4.190 4.132 0.058 RESID 14 (Q): CA 59.030 59.030 58.950 0.080 RESID 14 (Q): CB 28.630 28.630 28.320 0.310 RESID 14 (Q): H 7.110 7.110 8.320 -1.210 RESID 15 (L): N 124.710 124.710 122.311 2.399 RESID 15 (L): HA 4.010 4.010 4.344 -0.334 RESID 15 (L): CA 58.330 58.330 57.489 0.841 RESID 15 (L): CB 42.030 42.030 41.823 0.207 RESID 15 (L): H 8.010 8.010 8.112 -0.102 RESID 16 (C): N 117.210 117.210 116.235 0.975 RESID 16 (C): HA 3.750 3.750 3.998 -0.248 RESID 16 (C): CA 64.730 64.730 64.063 0.667 RESID 16 (C): CB 26.230 26.230 25.981 0.249 RESID 16 (C): H 8.380 8.380 8.394 -0.014 RESID 17 (T): N 117.810 117.810 116.407 1.403 RESID 17 (T): HA 4.000 4.000 4.056 -0.056 RESID 17 (T): CA 66.830 66.830 67.074 -0.244 RESID 17 (T): CB 68.830 68.830 68.612 0.217 RESID 17 (T): H 7.720 7.720 7.500 0.220 RESID 18 (E): N 125.410 125.410 120.898 4.512 RESID 18 (E): HA 4.070 4.070 4.170 -0.100 RESID 18 (E): CA 59.730 59.730 59.284 0.446 RESID 18 (E): CB 29.730 29.730 29.445 0.285 RESID 18 (E): H 8.010 8.010 7.560 0.450 RESID 19 (L): N 118.810 118.810 116.645 2.165 RESID 19 (L): HA 4.300 4.300 4.335 -0.035 RESID 19 (L): CA 54.830 54.830 55.479 -0.649 RESID 19 (L): CB 42.330 42.330 41.914 0.416 RESID 19 (L): H 8.010 8.010 7.923 0.087 RESID 20 (Q): N 118.310 118.310 115.203 3.107 RESID 20 (Q): HA 3.950 3.950 4.090 -0.140 RESID 20 (Q): CA 56.730 56.730 57.272 -0.542 RESID 20 (Q): CB 26.130 26.130 26.188 -0.058 RESID 20 (Q): H 7.860 7.860 7.832 0.028 RESID 21 (T): N 115.910 115.910 112.190 3.720 RESID 21 (T): HA 4.950 4.950 4.573 0.377 RESID 21 (T): CA 58.530 58.530 60.244 -1.714 RESID 21 (T): CB 70.330 70.330 70.998 -0.668 RESID 21 (T): H 8.250 8.250 8.190 0.060 RESID 22 (T): N 112.810 112.810 114.074 -1.264 RESID 22 (T): HA 4.880 4.880 4.589 0.291 RESID 22 (T): CA 59.730 59.730 60.112 -0.382 RESID 22 (T): CB 74.130 74.130 71.141 2.989 RESID 22 (T): H 8.660 8.660 7.795 0.865 RESID 23 (I): N 123.710 123.710 119.985 3.725 RESID 23 (I): HA 3.780 3.780 3.737 0.043 RESID 23 (I): CA 63.430 63.430 64.035 -0.605 RESID 23 (I): CB 38.630 38.630 37.996 0.634 RESID 23 (I): H 9.060 9.060 8.147 0.913 RESID 24 (H): N 119.510 119.510 112.985 6.525 RESID 24 (H): HA 4.440 4.440 4.756 -0.316 RESID 24 (H): CA 57.030 57.030 54.925 2.105 RESID 24 (H): CB 30.830 30.830 28.799 2.030 RESID 24 (H): H 7.040 7.040 7.477 -0.437 RESID 25 (D): N 116.810 116.810 118.347 -1.537 RESID 25 (D): HA 4.760 4.760 4.641 0.119 RESID 25 (D): CA 54.430 54.430 54.305 0.125 RESID 25 (D): CB 44.330 44.330 43.136 1.194 RESID 25 (D): H 7.250 7.250 7.560 -0.310 RESID 26 (I): N 123.210 123.210 122.228 0.982 RESID 26 (I): HA 3.930 3.930 3.807 0.123 RESID 26 (I): CA 63.030 63.030 62.600 0.430 RESID 26 (I): CB 37.930 37.930 38.541 -0.611 RESID 26 (I): H 7.750 7.750 7.915 -0.165 RESID 27 (I): N 131.110 131.110 129.127 1.983 RESID 27 (I): HA 4.380 4.380 4.061 0.319 RESID 27 (I): CA 58.830 58.830 59.863 -1.033 RESID 27 (I): CB 37.630 37.630 36.273 1.357 RESID 27 (I): H 8.270 8.270 8.267 0.003 RESID 28 (L): N 129.410 129.410 128.837 0.573 RESID 28 (L): HA 4.660 4.660 4.731 -0.071 RESID 28 (L): CA 52.530 52.530 53.192 -0.662 RESID 28 (L): CB 48.330 48.330 45.554 2.776 RESID 28 (L): H 8.500 8.500 8.246 0.254 RESID 29 (E): N 121.910 121.910 121.242 0.668 RESID 29 (E): HA 4.680 4.680 4.705 -0.025 RESID 29 (E): CA 53.930 53.930 53.287 0.643 RESID 29 (E): CB 33.030 33.030 32.442 0.588 RESID 29 (E): H 8.860 8.860 8.243 0.617 RESID 30 (C): N 125.710 125.710 120.451 5.259 RESID 30 (C): HA 4.020 4.020 4.779 -0.759 RESID 30 (C): CA 58.230 58.230 59.483 -1.252 RESID 30 (C): CB 31.730 31.730 26.779 4.951 RESID 30 (C): H 8.270 8.270 8.495 -0.225 RESID 31 (V): N 132.310 132.310 128.241 4.069 RESID 31 (V): HA 3.100 3.100 2.926 0.174 RESID 31 (V): CA 64.230 64.230 65.838 -1.608 RESID 31 (V): CB 31.630 31.630 31.869 -0.239 RESID 31 (V): H 8.860 8.860 7.869 0.991 RESID 32 (Y): N 124.310 124.310 116.305 8.005 RESID 32 (Y): HA 4.440 4.440 4.500 -0.060 RESID 32 (Y): CA 61.030 61.030 59.852 1.178 RESID 32 (Y): CB 40.130 40.130 37.917 2.213 RESID 32 (Y): H 8.590 8.590 7.107 1.483 RESID 33 (C): N 119.810 119.810 115.511 4.299 RESID 33 (C): HA 4.840 4.840 4.524 0.316 RESID 33 (C): CA 59.430 59.430 59.171 0.259 RESID 33 (C): CB 32.230 32.230 27.835 4.395 RESID 33 (C): H 8.070 8.070 7.634 0.436 RESID 34 (K): N 119.910 119.910 114.660 5.250 RESID 34 (K): HA 4.190 4.190 3.963 0.227 RESID 34 (K): CA 57.830 57.830 57.205 0.625 RESID 34 (K): CB 29.330 29.330 29.630 -0.300 RESID 34 (K): H 7.860 7.860 8.240 -0.380 RESID 35 (Q): N 120.710 120.710 115.229 5.481 RESID 35 (Q): HA 4.360 4.360 4.414 -0.054 RESID 35 (Q): CA 55.430 55.430 54.215 1.215 RESID 35 (Q): CB 29.630 29.630 29.399 0.231 RESID 35 (Q): H 8.270 8.270 7.661 0.609 RESID 36 (Q): N 123.710 123.710 124.529 -0.819 RESID 36 (Q): HA 4.300 4.300 4.139 0.161 RESID 36 (Q): CA 56.730 56.730 56.420 0.310 RESID 36 (Q): CB 29.330 29.330 29.050 0.279 RESID 36 (Q): H 8.640 8.640 8.638 0.002 RESID 37 (L): N 131.310 131.310 127.796 3.514 RESID 37 (L): HA 4.110 4.110 4.202 -0.092 RESID 37 (L): CA 57.330 57.330 55.230 2.100 RESID 37 (L): CB 41.930 41.930 42.489 -0.559 RESID 37 (L): H 8.870 8.870 7.863 1.007 RESID 38 (L): N 126.310 126.310 124.730 1.580 RESID 38 (L): HA 4.310 4.310 4.263 0.047 RESID 38 (L): CA 54.230 54.230 54.862 -0.632 RESID 38 (L): CB 43.130 43.130 43.115 0.015 RESID 38 (L): H 9.850 9.850 8.394 1.456 RESID 39 (R): N 127.110 127.110 125.743 1.367 RESID 39 (R): HA 3.520 3.520 3.684 -0.164 RESID 39 (R): CA 57.830 57.830 59.629 -1.799 RESID 39 (R): CB 26.930 26.930 29.673 -2.743 RESID 39 (R): H 8.970 8.970 8.876 0.094 RESID 40 (R): N 115.810 115.810 117.596 -1.786 RESID 40 (R): HA 4.080 4.080 4.305 -0.225 RESID 40 (R): CA 59.130 59.130 59.105 0.025 RESID 40 (R): CB 29.330 29.330 29.210 0.120 RESID 40 (R): H 8.610 8.610 8.606 0.004 RESID 41 (E): N 119.910 119.910 119.209 0.701 RESID 41 (E): HA 4.250 4.250 4.208 0.042 RESID 41 (E): CA 59.030 59.030 58.698 0.332 RESID 41 (E): CB 30.330 30.330 29.088 1.242 RESID 41 (E): H 6.950 6.950 7.853 -0.903 RESID 42 (V): N 125.010 125.010 119.991 5.019 RESID 42 (V): HA 3.240 3.240 3.514 -0.274 RESID 42 (V): CA 67.630 67.630 66.200 1.431 RESID 42 (V): CB 31.330 31.330 31.423 -0.093 RESID 42 (V): H 7.820 7.820 8.050 -0.230 RESID 43 (Y): N 118.410 118.410 119.025 -0.615 RESID 43 (Y): HA 4.430 4.430 4.170 0.260 RESID 43 (Y): CA 58.830 58.830 60.235 -1.405 RESID 43 (Y): CB 36.730 36.730 37.165 -0.435 RESID 43 (Y): H 7.820 7.820 8.008 -0.188 RESID 44 (D): N 122.410 122.410 119.758 2.652 RESID 44 (D): HA 4.600 4.600 4.361 0.239 RESID 44 (D): CA 57.830 57.830 57.928 -0.098 RESID 44 (D): CB 41.030 41.030 40.331 0.699 RESID 44 (D): H 8.540 8.540 8.097 0.443 RESID 45 (F): N 126.210 126.210 119.160 7.050 RESID 45 (F): HA 3.910 3.910 4.204 -0.294 RESID 45 (F): CA 62.630 62.630 61.770 0.860 RESID 45 (F): CB 39.330 39.330 39.263 0.067 RESID 45 (F): H 8.320 8.320 7.538 0.782 RESID 46 (A): N 119.110 119.110 118.862 0.248 RESID 46 (A): HA 4.520 4.520 4.388 0.132 RESID 46 (A): CA 54.230 54.230 53.474 0.756 RESID 46 (A): CB 18.730 18.730 18.789 -0.059 RESID 46 (A): H 7.740 7.740 7.675 0.065 RESID 47 (R): N 124.010 124.010 117.455 6.555 RESID 47 (R): HA 4.050 4.050 4.313 -0.263 RESID 47 (R): CA 59.630 59.630 56.986 2.644 RESID 47 (R): CB 30.430 30.430 30.262 0.168 RESID 47 (R): H 8.500 8.500 8.295 0.205 RESID 48 (R): N 119.110 119.110 117.241 1.869 RESID 48 (R): HA 4.010 4.010 4.537 -0.527 RESID 48 (R): CA 57.130 57.130 54.493 2.637 RESID 48 (R): CB 31.130 31.130 32.704 -1.574 RESID 48 (R): H 7.940 7.940 7.609 0.331 RESID 49 (D): N 120.910 120.910 119.125 1.785 RESID 49 (D): HA 4.420 4.420 4.725 -0.305 RESID 49 (D): CA 54.530 54.530 53.160 1.369 RESID 49 (D): CB 39.930 39.930 40.231 -0.301 RESID 49 (D): H 7.950 7.950 8.411 -0.461 RESID 50 (L): N 118.410 118.410 119.962 -1.552 RESID 50 (L): HA 4.150 4.150 4.233 -0.083 RESID 50 (L): CA 54.230 54.230 55.681 -1.451 RESID 50 (L): CB 41.130 41.130 42.262 -1.132 RESID 50 (L): H 6.640 6.640 7.265 -0.625 RESID 51 (C): N 117.410 117.410 115.656 1.754 RESID 51 (C): HA 4.930 4.930 5.284 -0.354 RESID 51 (C): CA 58.930 58.930 55.989 2.941 RESID 51 (C): CB 28.630 28.630 31.154 -2.524 RESID 51 (C): H 8.030 8.030 8.041 -0.011 RESID 52 (I): N 125.110 125.110 122.748 2.362 RESID 52 (I): HA 4.010 4.010 4.430 -0.420 RESID 52 (I): CA 59.630 59.630 61.740 -2.110 RESID 52 (I): CB 37.330 37.330 39.189 -1.859 RESID 52 (I): H 8.500 8.500 8.993 -0.493 RESID 53 (V): N 127.010 127.010 121.502 5.508 RESID 53 (V): HA 4.370 4.370 4.660 -0.290 RESID 53 (V): CA 60.630 60.630 59.796 0.834 RESID 53 (V): CB 34.230 34.230 32.446 1.784 RESID 53 (V): H 8.130 8.130 8.245 -0.115 RESID 54 (Y): N 124.910 124.910 126.282 -1.372 RESID 54 (Y): HA 5.400 5.400 5.282 0.118 RESID 54 (Y): CA 57.330 57.330 57.425 -0.095 RESID 54 (Y): CB 41.030 41.030 39.331 1.699 RESID 54 (Y): H 8.700 8.700 8.573 0.127 RESID 55 (R): N 123.810 123.810 125.419 -1.609 RESID 55 (R): HA 4.640 4.640 4.354 0.286 RESID 55 (R): CA 55.430 55.430 55.679 -0.249 RESID 55 (R): CB 32.830 32.830 29.961 2.869 RESID 55 (R): H 8.870 8.870 8.436 0.434 RESID 56 (D): N 129.110 129.110 125.861 3.249 RESID 56 (D): HA 4.310 4.310 4.256 0.054 RESID 56 (D): CA 55.830 55.830 56.781 -0.951 RESID 56 (D): CB 40.130 40.130 40.398 -0.267 RESID 56 (D): H 9.620 9.620 9.005 0.615 RESID 57 (G): N 104.510 104.510 106.528 -2.018 RESID 57 (G): CA 45.630 45.630 45.071 0.559 RESID 57 (G): H 8.720 8.720 8.459 0.261 RESID 58 (N): N 122.210 122.210 118.562 3.648 RESID 58 (N): HA 5.400 5.400 5.224 0.176 RESID 58 (N): CA 50.330 50.330 51.023 -0.693 RESID 58 (N): CB 40.430 40.430 41.194 -0.763 RESID 58 (N): H 8.120 8.120 7.865 0.255 RESID 59 (P): HA 3.790 3.790 3.697 0.093 RESID 59 (P): CA 62.030 62.030 62.372 -0.342 RESID 59 (P): CB 33.530 33.530 31.236 2.294 RESID 60 (Y): N 119.810 119.810 122.693 -2.883 RESID 60 (Y): HA 4.360 4.360 4.525 -0.165 RESID 60 (Y): CA 58.230 58.230 56.363 1.867 RESID 60 (Y): CB 43.430 43.430 42.361 1.069 RESID 60 (Y): H 8.590 8.590 7.676 0.914 RESID 61 (A): N 123.810 123.810 122.235 1.575 RESID 61 (A): HA 4.420 4.420 4.156 0.264 RESID 61 (A): CA 49.330 49.330 49.596 -0.266 RESID 61 (A): CB 20.330 20.330 20.384 -0.055 RESID 61 (A): H 8.010 8.010 8.777 -0.767 RESID 62 (V): N 120.510 120.510 117.378 3.132 RESID 62 (V): HA 5.500 5.500 4.309 1.191 RESID 62 (V): CA 61.230 61.230 61.139 0.090 RESID 62 (V): CB 36.330 36.330 33.043 3.287 RESID 62 (V): H 6.380 6.380 8.473 -2.093 RESID 63 (C): N 130.310 130.310 125.413 4.897 RESID 63 (C): HA 4.560 4.560 4.404 0.156 RESID 63 (C): CA 58.430 58.430 58.612 -0.182 RESID 63 (C): CB 31.130 31.130 28.781 2.349 RESID 63 (C): H 9.430 9.430 8.317 1.113 RESID 64 (D): N 121.110 121.110 121.304 -0.194 RESID 64 (D): HA 4.410 4.410 4.344 0.066 RESID 64 (D): CA 58.230 58.230 58.354 -0.124 RESID 64 (D): CB 42.330 42.330 40.883 1.446 RESID 64 (D): H 9.120 9.120 8.735 0.385 RESID 65 (K): N 122.110 122.110 118.772 3.338 RESID 65 (K): HA 4.010 4.010 3.952 0.058 RESID 65 (K): CA 60.130 60.130 58.609 1.521 RESID 65 (K): CB 32.830 32.830 32.454 0.376 RESID 65 (K): H 8.330 8.330 7.665 0.665 RESID 66 (C): N 125.610 125.610 119.010 6.600 RESID 66 (C): HA 4.110 4.110 4.437 -0.327 RESID 66 (C): CA 63.530 63.530 62.114 1.416 RESID 66 (C): CB 30.730 30.730 26.448 4.282 RESID 66 (C): H 8.700 8.700 7.572 1.128 RESID 67 (L): N 125.310 125.310 121.318 3.992 RESID 67 (L): HA 4.000 4.000 3.966 0.034 RESID 67 (L): CA 58.530 58.530 58.846 -0.316 RESID 67 (L): CB 42.130 42.130 42.154 -0.024 RESID 67 (L): H 8.470 8.470 8.891 -0.421 RESID 68 (K): N 119.010 119.010 116.100 2.910 RESID 68 (K): HA 3.980 3.980 4.076 -0.096 RESID 68 (K): CA 58.830 58.830 58.441 0.389 RESID 68 (K): CB 32.130 32.130 31.659 0.471 RESID 68 (K): H 7.810 7.810 7.363 0.447 RESID 69 (F): N 121.710 121.710 116.982 4.728 RESID 69 (F): HA 4.280 4.280 4.292 -0.012 RESID 69 (F): CA 59.930 59.930 58.679 1.251 RESID 69 (F): CB 39.430 39.430 38.974 0.456 RESID 69 (F): H 7.810 7.810 7.200 0.610 RESID 70 (Y): N 120.110 120.110 116.144 3.966 RESID 70 (Y): HA 4.320 4.320 4.723 -0.403 RESID 70 (Y): CA 60.330 60.330 58.038 2.292 RESID 70 (Y): CB 40.430 40.430 37.878 2.552 RESID 70 (Y): H 8.280 8.280 8.801 -0.521 RESID 71 (S): N 117.210 117.210 116.731 0.479 RESID 71 (S): HA 4.320 4.320 4.163 0.157 RESID 71 (S): CA 60.130 60.130 60.693 -0.562 RESID 71 (S): CB 63.630 63.630 62.788 0.842 RESID 71 (S): H 7.870 7.870 8.059 -0.189 RESID 72 (K): N 122.810 122.810 122.772 0.038 RESID 72 (K): HA 4.270 4.270 4.114 0.156 RESID 72 (K): CA 56.930 56.930 57.606 -0.676 RESID 72 (K): CB 32.630 32.630 32.473 0.157 RESID 72 (K): H 7.800 7.800 8.030 -0.230 RESID 73 (I): N 121.610 121.610 120.777 0.833 RESID 73 (I): HA 4.110 4.110 4.108 0.002 RESID 73 (I): CA 61.830 61.830 61.644 0.186 RESID 73 (I): CB 38.630 38.630 37.532 1.098 RESID 73 (I): H 7.750 7.750 7.594 0.156 RESID 74 (S): N 120.410 120.410 124.788 -4.378 RESID 74 (S): HA 4.300 4.300 4.695 -0.395 RESID 74 (S): CA 59.330 59.330 56.980 2.350 RESID 74 (S): CB 63.830 63.830 62.900 0.930 RESID 74 (S): H 8.130 8.130 8.578 -0.448 RESID 75 (E): N 123.810 123.810 122.750 1.060 RESID 75 (E): HA 4.190 4.190 4.063 0.127 RESID 75 (E): CA 57.330 57.330 57.266 0.064 RESID 75 (E): CB 30.130 30.130 29.875 0.255 RESID 75 (E): H 8.270 8.270 8.127 0.143 RESID 76 (Y): N 122.410 122.410 125.366 -2.956 RESID 76 (Y): HA 4.460 4.460 4.602 -0.142 RESID 76 (Y): CA 58.130 58.130 57.794 0.336 RESID 76 (Y): CB 38.630 38.630 40.779 -2.149 RESID 76 (Y): H 7.980 7.980 8.707 -0.727 RESID 77 (R): N 124.710 124.710 120.610 4.100 RESID 77 (R): HA 4.200 4.200 4.765 -0.565 RESID 77 (R): CA 56.030 56.030 55.266 0.764 RESID 77 (R): CB 31.030 31.030 29.677 1.353 RESID 77 (R): H 7.880 7.880 8.217 -0.337 RESID 78 (H): N 122.110 122.110 117.467 4.643 RESID 78 (H): HA 4.510 4.510 4.816 -0.306 RESID 78 (H): CA 56.330 56.330 55.432 0.898 RESID 78 (H): CB 30.830 30.830 28.651 2.179 RESID 78 (H): H 8.120 8.120 8.582 -0.462 RESID 79 (Y): N 123.610 123.610 122.932 0.678 RESID 79 (Y): HA 4.590 4.590 4.617 -0.027 RESID 79 (Y): CA 57.830 57.830 57.940 -0.110 RESID 79 (Y): CB 39.130 39.130 40.401 -1.271 RESID 79 (Y): H 7.970 7.970 8.296 -0.326 N HA C CA CB H RESID 1 (M): -3.356 -0.760 ----- 0.930 -0.606 -0.124 RESID 2 (F): -4.527 -0.160 ----- 1.047 -0.661 -0.029 RESID 3 (Q): -1.006 -0.289 ----- 1.957 -2.525 -0.089 RESID 4 (D): 3.637 0.351 ----- -1.973 0.465 0.159 RESID 5 (P): ----- -0.312 ----- 0.812 0.434 ----- RESID 6 (Q): -0.994 0.013 ----- 1.950 3.617 0.952 RESID 7 (E): -0.382 0.288 ----- -1.767 0.583 -0.186 RESID 8 (R): 9.336 0.132 ----- -2.003 1.031 -0.512 RESID 9 (P): ----- -0.333 ----- 1.234 -0.286 ----- RESID 10 (R): 6.768 -0.251 ----- 1.209 0.579 -0.118 RESID 11 (K): -1.135 0.248 ----- -1.219 0.751 0.097 RESID 12 (L): -1.126 -0.013 ----- 0.521 0.563 1.017 RESID 13 (P): ----- -0.043 ----- 1.538 -0.292 ----- RESID 14 (Q): 0.367 0.058 ----- 0.080 0.310 -1.210 RESID 15 (L): 2.399 -0.334 ----- 0.841 0.207 -0.102 RESID 16 (C): 0.975 -0.248 ----- 0.667 0.249 -0.014 RESID 17 (T): 1.403 -0.056 ----- -0.244 0.217 0.220 RESID 18 (E): 4.512 -0.100 ----- 0.446 0.285 0.450 RESID 19 (L): 2.165 -0.035 ----- -0.649 0.416 0.087 RESID 20 (Q): 3.107 -0.140 ----- -0.542 -0.058 0.028 RESID 21 (T): 3.720 0.377 ----- -1.714 -0.668 0.060 RESID 22 (T): -1.264 0.291 ----- -0.382 2.989 0.865 RESID 23 (I): 3.725 0.043 ----- -0.605 0.634 0.913 RESID 24 (H): 6.525 -0.316 ----- 2.105 2.030 -0.437 RESID 25 (D): -1.537 0.119 ----- 0.125 1.194 -0.310 RESID 26 (I): 0.982 0.123 ----- 0.430 -0.611 -0.165 RESID 27 (I): 1.983 0.319 ----- -1.033 1.357 0.003 RESID 28 (L): 0.573 -0.071 ----- -0.662 2.776 0.254 RESID 29 (E): 0.668 -0.025 ----- 0.643 0.588 0.617 RESID 30 (C): 5.259 -0.759 ----- -1.252 4.951 -0.225 RESID 31 (V): 4.069 0.174 ----- -1.608 -0.239 0.991 RESID 32 (Y): 8.005 -0.060 ----- 1.178 2.213 1.483 RESID 33 (C): 4.299 0.316 ----- 0.259 4.395 0.436 RESID 34 (K): 5.250 0.227 ----- 0.625 -0.300 -0.380 RESID 35 (Q): 5.481 -0.054 ----- 1.215 0.231 0.609 RESID 36 (Q): -0.819 0.161 ----- 0.310 0.279 0.002 RESID 37 (L): 3.514 -0.092 ----- 2.100 -0.559 1.007 RESID 38 (L): 1.580 0.047 ----- -0.632 0.015 1.456 RESID 39 (R): 1.367 -0.164 ----- -1.799 -2.743 0.094 RESID 40 (R): -1.786 -0.225 ----- 0.025 0.120 0.004 RESID 41 (E): 0.701 0.042 ----- 0.332 1.242 -0.903 RESID 42 (V): 5.019 -0.274 ----- 1.431 -0.093 -0.230 RESID 43 (Y): -0.615 0.260 ----- -1.405 -0.435 -0.188 RESID 44 (D): 2.652 0.239 ----- -0.098 0.699 0.443 RESID 45 (F): 7.050 -0.294 ----- 0.860 0.067 0.782 RESID 46 (A): 0.248 0.132 ----- 0.756 -0.059 0.065 RESID 47 (R): 6.555 -0.263 ----- 2.644 0.168 0.205 RESID 48 (R): 1.869 -0.527 ----- 2.637 -1.574 0.331 RESID 49 (D): 1.785 -0.305 ----- 1.369 -0.301 -0.461 RESID 50 (L): -1.552 -0.083 ----- -1.451 -1.132 -0.625 RESID 51 (C): 1.754 -0.354 ----- 2.941 -2.524 -0.011 RESID 52 (I): 2.362 -0.420 ----- -2.110 -1.859 -0.493 RESID 53 (V): 5.508 -0.290 ----- 0.834 1.784 -0.115 RESID 54 (Y): -1.372 0.118 ----- -0.095 1.699 0.127 RESID 55 (R): -1.609 0.286 ----- -0.249 2.869 0.434 RESID 56 (D): 3.249 0.054 ----- -0.951 -0.267 0.615 RESID 57 (G): -2.018 ----- ----- 0.559 ----- 0.261 RESID 58 (N): 3.648 0.176 ----- -0.693 -0.763 0.255 RESID 59 (P): ----- 0.093 ----- -0.342 2.294 ----- RESID 60 (Y): -2.883 -0.165 ----- 1.867 1.069 0.914 RESID 61 (A): 1.575 0.264 ----- -0.266 -0.055 -0.767 RESID 62 (V): 3.132 1.191 ----- 0.090 3.287 -2.093 RESID 63 (C): 4.897 0.156 ----- -0.182 2.349 1.113 RESID 64 (D): -0.194 0.066 ----- -0.124 1.446 0.385 RESID 65 (K): 3.338 0.058 ----- 1.521 0.376 0.665 RESID 66 (C): 6.600 -0.327 ----- 1.416 4.282 1.128 RESID 67 (L): 3.992 0.034 ----- -0.316 -0.024 -0.421 RESID 68 (K): 2.910 -0.096 ----- 0.389 0.471 0.447 RESID 69 (F): 4.728 -0.012 ----- 1.251 0.456 0.610 RESID 70 (Y): 3.966 -0.403 ----- 2.292 2.552 -0.521 RESID 71 (S): 0.479 0.157 ----- -0.562 0.842 -0.189 RESID 72 (K): 0.038 0.156 ----- -0.676 0.157 -0.230 RESID 73 (I): 0.833 0.002 ----- 0.186 1.098 0.156 RESID 74 (S): -4.378 -0.395 ----- 2.350 0.930 -0.448 RESID 75 (E): 1.060 0.127 ----- 0.064 0.255 0.143 RESID 76 (Y): -2.956 -0.142 ----- 0.336 -2.149 -0.727 RESID 77 (R): 4.100 -0.565 ----- 0.764 1.353 -0.337 RESID 78 (H): 4.643 -0.306 ----- 0.898 2.179 -0.462 RESID 79 (Y): 0.678 -0.027 ----- -0.110 -1.271 -0.326 DATA CS_STAT_INFO N RMS: 3.555 ppm Count: 75 Average Difference: -1.940 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 81 Average Difference: 0.047 +/- 0.290 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: 1.216 ppm Count: 80 Average Difference: -0.286 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 79 Average Difference: -0.566 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 75 Average Difference: -0.099 +/- 0.608 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.068 0.222 RESID 0 (A): CA 52.530 52.530 53.490 -0.960 RESID 0 (A): CB 19.730 19.730 19.064 0.666 RESID 1 (M): N 122.210 122.210 116.449 5.761 RESID 1 (M): HA 4.300 4.300 4.473 -0.173 RESID 1 (M): CA 56.030 56.030 55.195 0.835 RESID 1 (M): CB 33.430 33.430 32.985 0.445 RESID 1 (M): H 8.370 8.370 7.384 0.986 RESID 2 (F): N 122.310 122.310 123.348 -1.038 RESID 2 (F): HA 4.630 4.630 4.818 -0.188 RESID 2 (F): CA 57.330 57.330 57.110 0.220 RESID 2 (F): CB 39.430 39.430 40.758 -1.328 RESID 2 (F): H 8.370 8.370 8.423 -0.053 RESID 3 (Q): N 123.510 123.510 122.100 1.410 RESID 3 (Q): HA 4.180 4.180 4.427 -0.247 RESID 3 (Q): CA 56.130 56.130 55.358 0.772 RESID 3 (Q): CB 29.930 29.930 31.280 -1.350 RESID 3 (Q): H 8.260 8.260 9.115 -0.855 RESID 4 (D): N 125.010 125.010 119.443 5.567 RESID 4 (D): HA 4.790 4.790 4.731 0.059 RESID 4 (D): CA 51.930 51.930 51.782 0.148 RESID 4 (D): CB 41.730 41.730 41.561 0.169 RESID 4 (D): H 8.420 8.420 8.596 -0.176 RESID 5 (P): HA 4.120 4.120 4.436 -0.316 RESID 5 (P): CA 64.030 64.030 64.068 -0.038 RESID 5 (P): CB 32.330 32.330 32.323 0.007 RESID 6 (Q): N 119.710 119.710 118.128 1.582 RESID 6 (Q): HA 4.160 4.160 4.280 -0.120 RESID 6 (Q): CA 56.630 56.630 55.358 1.272 RESID 6 (Q): CB 29.330 29.330 27.462 1.867 RESID 6 (Q): H 8.430 8.430 8.073 0.357 RESID 7 (E): N 122.110 122.110 122.698 -0.588 RESID 7 (E): HA 4.200 4.200 4.190 0.010 RESID 7 (E): CA 56.030 56.030 57.263 -1.233 RESID 7 (E): CB 30.530 30.530 30.356 0.174 RESID 7 (E): H 7.940 7.940 7.833 0.107 RESID 8 (R): N 123.410 123.410 117.913 5.497 RESID 8 (R): HA 4.400 4.400 4.333 0.067 RESID 8 (R): CA 54.130 54.130 52.263 1.867 RESID 8 (R): CB 29.330 29.330 29.138 0.192 RESID 8 (R): H 7.660 7.660 7.463 0.197 RESID 9 (P): HA 4.350 4.350 4.536 -0.186 RESID 9 (P): CA 63.530 63.530 62.583 0.947 RESID 9 (P): CB 32.630 32.630 32.803 -0.173 RESID 10 (R): N 123.810 123.810 116.153 7.657 RESID 10 (R): HA 4.670 4.670 4.640 0.030 RESID 10 (R): CA 56.830 56.830 55.962 0.868 RESID 10 (R): CB 32.530 32.530 31.535 0.995 RESID 10 (R): H 8.710 8.710 8.517 0.193 RESID 11 (K): N 118.410 118.410 119.333 -0.923 RESID 11 (K): HA 5.050 5.050 4.741 0.309 RESID 11 (K): CA 53.330 53.330 54.559 -1.229 RESID 11 (K): CB 35.430 35.430 34.657 0.773 RESID 11 (K): H 7.800 7.800 7.694 0.106 RESID 12 (L): N 125.010 125.010 126.875 -1.865 RESID 12 (L): HA 4.170 4.170 4.221 -0.051 RESID 12 (L): CA 59.730 59.730 59.593 0.137 RESID 12 (L): CB 40.530 40.530 39.736 0.794 RESID 12 (L): H 10.210 10.210 9.189 1.021 RESID 13 (P): HA 4.220 4.220 4.247 -0.027 RESID 13 (P): CA 67.230 67.230 65.820 1.410 RESID 13 (P): CB 30.730 30.730 30.913 -0.183 RESID 14 (Q): N 117.810 117.810 117.473 0.337 RESID 14 (Q): HA 4.190 4.190 4.108 0.082 RESID 14 (Q): CA 59.030 59.030 59.030 0.000 RESID 14 (Q): CB 28.630 28.630 28.217 0.413 RESID 14 (Q): H 7.110 7.110 8.386 -1.276 RESID 15 (L): N 124.710 124.710 122.396 2.314 RESID 15 (L): HA 4.010 4.010 4.017 -0.007 RESID 15 (L): CA 58.330 58.330 58.023 0.307 RESID 15 (L): CB 42.030 42.030 41.654 0.376 RESID 15 (L): H 8.010 8.010 8.260 -0.250 RESID 16 (C): N 117.210 117.210 117.021 0.189 RESID 16 (C): HA 3.750 3.750 4.037 -0.287 RESID 16 (C): CA 64.730 64.730 64.162 0.568 RESID 16 (C): CB 26.230 26.230 26.113 0.117 RESID 16 (C): H 8.380 8.380 8.714 -0.334 RESID 17 (T): N 117.810 117.810 116.353 1.457 RESID 17 (T): HA 4.000 4.000 4.018 -0.018 RESID 17 (T): CA 66.830 66.830 67.142 -0.312 RESID 17 (T): CB 68.830 68.830 68.502 0.328 RESID 17 (T): H 7.720 7.720 7.820 -0.100 RESID 18 (E): N 125.410 125.410 120.574 4.836 RESID 18 (E): HA 4.070 4.070 4.170 -0.100 RESID 18 (E): CA 59.730 59.730 58.995 0.735 RESID 18 (E): CB 29.730 29.730 29.802 -0.072 RESID 18 (E): H 8.010 8.010 7.670 0.340 RESID 19 (L): N 118.810 118.810 115.448 3.362 RESID 19 (L): HA 4.300 4.300 4.323 -0.023 RESID 19 (L): CA 54.830 54.830 55.353 -0.523 RESID 19 (L): CB 42.330 42.330 42.009 0.321 RESID 19 (L): H 8.010 8.010 8.299 -0.289 RESID 20 (Q): N 118.310 118.310 115.062 3.248 RESID 20 (Q): HA 3.950 3.950 4.029 -0.079 RESID 20 (Q): CA 56.730 56.730 57.109 -0.379 RESID 20 (Q): CB 26.130 26.130 26.003 0.127 RESID 20 (Q): H 7.860 7.860 7.858 0.002 RESID 21 (T): N 115.910 115.910 111.301 4.609 RESID 21 (T): HA 4.950 4.950 4.617 0.333 RESID 21 (T): CA 58.530 58.530 59.808 -1.278 RESID 21 (T): CB 70.330 70.330 70.359 -0.029 RESID 21 (T): H 8.250 8.250 8.243 0.007 RESID 22 (T): N 112.810 112.810 114.368 -1.558 RESID 22 (T): HA 4.880 4.880 4.624 0.256 RESID 22 (T): CA 59.730 59.730 60.016 -0.286 RESID 22 (T): CB 74.130 74.130 71.520 2.610 RESID 22 (T): H 8.660 8.660 7.882 0.778 RESID 23 (I): N 123.710 123.710 120.105 3.605 RESID 23 (I): HA 3.780 3.780 3.854 -0.074 RESID 23 (I): CA 63.430 63.430 63.711 -0.281 RESID 23 (I): CB 38.630 38.630 38.078 0.552 RESID 23 (I): H 9.060 9.060 8.302 0.758 RESID 24 (H): N 119.510 119.510 113.434 6.076 RESID 24 (H): HA 4.440 4.440 4.944 -0.504 RESID 24 (H): CA 57.030 57.030 54.871 2.159 RESID 24 (H): CB 30.830 30.830 28.818 2.012 RESID 24 (H): H 7.040 7.040 7.595 -0.555 RESID 25 (D): N 116.810 116.810 117.510 -0.700 RESID 25 (D): HA 4.760 4.760 4.701 0.059 RESID 25 (D): CA 54.430 54.430 54.300 0.130 RESID 25 (D): CB 44.330 44.330 43.572 0.758 RESID 25 (D): H 7.250 7.250 7.563 -0.313 RESID 26 (I): N 123.210 123.210 121.653 1.557 RESID 26 (I): HA 3.930 3.930 3.919 0.011 RESID 26 (I): CA 63.030 63.030 63.040 -0.010 RESID 26 (I): CB 37.930 37.930 38.762 -0.832 RESID 26 (I): H 7.750 7.750 7.927 -0.177 RESID 27 (I): N 131.110 131.110 128.834 2.276 RESID 27 (I): HA 4.380 4.380 4.139 0.241 RESID 27 (I): CA 58.830 58.830 59.946 -1.116 RESID 27 (I): CB 37.630 37.630 36.111 1.519 RESID 27 (I): H 8.270 8.270 8.416 -0.146 RESID 28 (L): N 129.410 129.410 129.699 -0.289 RESID 28 (L): HA 4.660 4.660 4.822 -0.162 RESID 28 (L): CA 52.530 52.530 53.450 -0.920 RESID 28 (L): CB 48.330 48.330 45.245 3.085 RESID 28 (L): H 8.500 8.500 8.103 0.397 RESID 29 (E): N 121.910 121.910 121.745 0.165 RESID 29 (E): HA 4.680 4.680 4.727 -0.047 RESID 29 (E): CA 53.930 53.930 53.393 0.537 RESID 29 (E): CB 33.030 33.030 32.283 0.747 RESID 29 (E): H 8.860 8.860 8.313 0.547 RESID 30 (C): N 125.710 125.710 120.347 5.363 RESID 30 (C): HA 4.020 4.020 5.019 -0.999 RESID 30 (C): CA 58.230 58.230 59.619 -1.389 RESID 30 (C): CB 31.730 31.730 27.076 4.654 RESID 30 (C): H 8.270 8.270 8.289 -0.019 RESID 31 (V): N 132.310 132.310 129.161 3.149 RESID 31 (V): HA 3.100 3.100 3.077 0.023 RESID 31 (V): CA 64.230 64.230 65.057 -0.827 RESID 31 (V): CB 31.630 31.630 31.879 -0.249 RESID 31 (V): H 8.860 8.860 8.243 0.617 RESID 32 (Y): N 124.310 124.310 114.947 9.363 RESID 32 (Y): HA 4.440 4.440 4.610 -0.170 RESID 32 (Y): CA 61.030 61.030 59.327 1.704 RESID 32 (Y): CB 40.130 40.130 39.066 1.065 RESID 32 (Y): H 8.590 8.590 7.270 1.320 RESID 33 (C): N 119.810 119.810 116.513 3.297 RESID 33 (C): HA 4.840 4.840 4.656 0.184 RESID 33 (C): CA 59.430 59.430 58.226 1.204 RESID 33 (C): CB 32.230 32.230 28.093 4.136 RESID 33 (C): H 8.070 8.070 7.728 0.342 RESID 34 (K): N 119.910 119.910 116.148 3.762 RESID 34 (K): HA 4.190 4.190 4.055 0.135 RESID 34 (K): CA 57.830 57.830 57.169 0.661 RESID 34 (K): CB 29.330 29.330 30.881 -1.551 RESID 34 (K): H 7.860 7.860 7.883 -0.023 RESID 35 (Q): N 120.710 120.710 116.693 4.017 RESID 35 (Q): HA 4.360 4.360 4.309 0.051 RESID 35 (Q): CA 55.430 55.430 54.676 0.754 RESID 35 (Q): CB 29.630 29.630 28.830 0.800 RESID 35 (Q): H 8.270 8.270 7.808 0.462 RESID 36 (Q): N 123.710 123.710 124.394 -0.684 RESID 36 (Q): HA 4.300 4.300 4.025 0.275 RESID 36 (Q): CA 56.730 56.730 56.561 0.169 RESID 36 (Q): CB 29.330 29.330 29.013 0.317 RESID 36 (Q): H 8.640 8.640 8.595 0.045 RESID 37 (L): N 131.310 131.310 127.885 3.425 RESID 37 (L): HA 4.110 4.110 4.227 -0.117 RESID 37 (L): CA 57.330 57.330 55.231 2.099 RESID 37 (L): CB 41.930 41.930 42.585 -0.655 RESID 37 (L): H 8.870 8.870 7.917 0.953 RESID 38 (L): N 126.310 126.310 123.440 2.870 RESID 38 (L): HA 4.310 4.310 4.329 -0.019 RESID 38 (L): CA 54.230 54.230 54.432 -0.202 RESID 38 (L): CB 43.130 43.130 43.435 -0.305 RESID 38 (L): H 9.850 9.850 8.293 1.557 RESID 39 (R): N 127.110 127.110 125.983 1.127 RESID 39 (R): HA 3.520 3.520 3.732 -0.212 RESID 39 (R): CA 57.830 57.830 59.020 -1.190 RESID 39 (R): CB 26.930 26.930 28.785 -1.855 RESID 39 (R): H 8.970 8.970 8.813 0.157 RESID 40 (R): N 115.810 115.810 118.808 -2.998 RESID 40 (R): HA 4.080 4.080 3.923 0.157 RESID 40 (R): CA 59.130 59.130 59.751 -0.621 RESID 40 (R): CB 29.330 29.330 29.554 -0.224 RESID 40 (R): H 8.610 8.610 8.363 0.247 RESID 41 (E): N 119.910 119.910 118.675 1.235 RESID 41 (E): HA 4.250 4.250 4.556 -0.306 RESID 41 (E): CA 59.030 59.030 58.162 0.868 RESID 41 (E): CB 30.330 30.330 28.984 1.346 RESID 41 (E): H 6.950 6.950 7.939 -0.989 RESID 42 (V): N 125.010 125.010 119.887 5.123 RESID 42 (V): HA 3.240 3.240 3.738 -0.498 RESID 42 (V): CA 67.630 67.630 65.383 2.247 RESID 42 (V): CB 31.330 31.330 30.931 0.399 RESID 42 (V): H 7.820 7.820 7.922 -0.102 RESID 43 (Y): N 118.410 118.410 119.700 -1.290 RESID 43 (Y): HA 4.430 4.430 4.228 0.202 RESID 43 (Y): CA 58.830 58.830 59.063 -0.233 RESID 43 (Y): CB 36.730 36.730 36.847 -0.117 RESID 43 (Y): H 7.820 7.820 8.396 -0.576 RESID 44 (D): N 122.410 122.410 120.239 2.171 RESID 44 (D): HA 4.600 4.600 4.328 0.272 RESID 44 (D): CA 57.830 57.830 57.620 0.210 RESID 44 (D): CB 41.030 41.030 40.147 0.883 RESID 44 (D): H 8.540 8.540 8.144 0.396 RESID 45 (F): N 126.210 126.210 119.414 6.796 RESID 45 (F): HA 3.910 3.910 4.128 -0.218 RESID 45 (F): CA 62.630 62.630 61.964 0.666 RESID 45 (F): CB 39.330 39.330 39.158 0.172 RESID 45 (F): H 8.320 8.320 7.748 0.572 RESID 46 (A): N 119.110 119.110 119.129 -0.019 RESID 46 (A): HA 4.520 4.520 4.339 0.181 RESID 46 (A): CA 54.230 54.230 53.751 0.479 RESID 46 (A): CB 18.730 18.730 18.604 0.126 RESID 46 (A): H 7.740 7.740 7.815 -0.075 RESID 47 (R): N 124.010 124.010 118.196 5.814 RESID 47 (R): HA 4.050 4.050 4.304 -0.254 RESID 47 (R): CA 59.630 59.630 57.212 2.417 RESID 47 (R): CB 30.430 30.430 30.550 -0.120 RESID 47 (R): H 8.500 8.500 8.343 0.157 RESID 48 (R): N 119.110 119.110 118.263 0.847 RESID 48 (R): HA 4.010 4.010 4.527 -0.517 RESID 48 (R): CA 57.130 57.130 54.786 2.344 RESID 48 (R): CB 31.130 31.130 31.847 -0.717 RESID 48 (R): H 7.940 7.940 7.847 0.093 RESID 49 (D): N 120.910 120.910 119.836 1.074 RESID 49 (D): HA 4.420 4.420 4.782 -0.362 RESID 49 (D): CA 54.530 54.530 53.738 0.792 RESID 49 (D): CB 39.930 39.930 40.417 -0.487 RESID 49 (D): H 7.950 7.950 8.418 -0.468 RESID 50 (L): N 118.410 118.410 122.873 -4.463 RESID 50 (L): HA 4.150 4.150 4.515 -0.365 RESID 50 (L): CA 54.230 54.230 53.370 0.860 RESID 50 (L): CB 41.130 41.130 43.992 -2.861 RESID 50 (L): H 6.640 6.640 7.555 -0.915 RESID 51 (C): N 117.410 117.410 116.953 0.457 RESID 51 (C): HA 4.930 4.930 5.225 -0.295 RESID 51 (C): CA 58.930 58.930 56.565 2.365 RESID 51 (C): CB 28.630 28.630 30.771 -2.141 RESID 51 (C): H 8.030 8.030 8.061 -0.031 RESID 52 (I): N 125.110 125.110 123.799 1.311 RESID 52 (I): HA 4.010 4.010 4.321 -0.311 RESID 52 (I): CA 59.630 59.630 61.780 -2.150 RESID 52 (I): CB 37.330 37.330 39.155 -1.825 RESID 52 (I): H 8.500 8.500 8.985 -0.485 RESID 53 (V): N 127.010 127.010 122.217 4.793 RESID 53 (V): HA 4.370 4.370 4.548 -0.178 RESID 53 (V): CA 60.630 60.630 60.152 0.478 RESID 53 (V): CB 34.230 34.230 32.124 2.106 RESID 53 (V): H 8.130 8.130 7.980 0.150 RESID 54 (Y): N 124.910 124.910 126.507 -1.597 RESID 54 (Y): HA 5.400 5.400 5.231 0.169 RESID 54 (Y): CA 57.330 57.330 57.614 -0.284 RESID 54 (Y): CB 41.030 41.030 39.481 1.549 RESID 54 (Y): H 8.700 8.700 8.573 0.127 RESID 55 (R): N 123.810 123.810 125.377 -1.567 RESID 55 (R): HA 4.640 4.640 4.455 0.185 RESID 55 (R): CA 55.430 55.430 55.489 -0.059 RESID 55 (R): CB 32.830 32.830 30.739 2.091 RESID 55 (R): H 8.870 8.870 8.414 0.456 RESID 56 (D): N 129.110 129.110 125.367 3.743 RESID 56 (D): HA 4.310 4.310 4.306 0.004 RESID 56 (D): CA 55.830 55.830 56.600 -0.770 RESID 56 (D): CB 40.130 40.130 40.155 -0.025 RESID 56 (D): H 9.620 9.620 9.175 0.445 RESID 57 (G): N 104.510 104.510 107.707 -3.197 RESID 57 (G): CA 45.630 45.630 45.215 0.415 RESID 57 (G): H 8.720 8.720 8.395 0.325 RESID 58 (N): N 122.210 122.210 119.045 3.165 RESID 58 (N): HA 5.400 5.400 5.207 0.193 RESID 58 (N): CA 50.330 50.330 50.739 -0.409 RESID 58 (N): CB 40.430 40.430 41.202 -0.772 RESID 58 (N): H 8.120 8.120 7.929 0.191 RESID 59 (P): HA 3.790 3.790 3.615 0.175 RESID 59 (P): CA 62.030 62.030 62.527 -0.497 RESID 59 (P): CB 33.530 33.530 31.394 2.136 RESID 60 (Y): N 119.810 119.810 122.213 -2.403 RESID 60 (Y): HA 4.360 4.360 4.538 -0.178 RESID 60 (Y): CA 58.230 58.230 56.459 1.771 RESID 60 (Y): CB 43.430 43.430 42.581 0.849 RESID 60 (Y): H 8.590 8.590 7.636 0.954 RESID 61 (A): N 123.810 123.810 121.301 2.509 RESID 61 (A): HA 4.420 4.420 4.255 0.165 RESID 61 (A): CA 49.330 49.330 49.198 0.132 RESID 61 (A): CB 20.330 20.330 21.022 -0.692 RESID 61 (A): H 8.010 8.010 8.936 -0.926 RESID 62 (V): N 120.510 120.510 118.623 1.887 RESID 62 (V): HA 5.500 5.500 4.257 1.243 RESID 62 (V): CA 61.230 61.230 61.402 -0.172 RESID 62 (V): CB 36.330 36.330 31.901 4.428 RESID 62 (V): H 6.380 6.380 8.491 -2.111 RESID 63 (C): N 130.310 130.310 125.780 4.530 RESID 63 (C): HA 4.560 4.560 4.385 0.175 RESID 63 (C): CA 58.430 58.430 58.611 -0.181 RESID 63 (C): CB 31.130 31.130 28.712 2.417 RESID 63 (C): H 9.430 9.430 8.117 1.313 RESID 64 (D): N 121.110 121.110 120.828 0.282 RESID 64 (D): HA 4.410 4.410 4.210 0.200 RESID 64 (D): CA 58.230 58.230 58.274 -0.044 RESID 64 (D): CB 42.330 42.330 40.943 1.387 RESID 64 (D): H 9.120 9.120 8.759 0.361 RESID 65 (K): N 122.110 122.110 119.265 2.845 RESID 65 (K): HA 4.010 4.010 3.765 0.245 RESID 65 (K): CA 60.130 60.130 58.909 1.221 RESID 65 (K): CB 32.830 32.830 32.305 0.525 RESID 65 (K): H 8.330 8.330 7.793 0.537 RESID 66 (C): N 125.610 125.610 118.573 7.037 RESID 66 (C): HA 4.110 4.110 4.365 -0.255 RESID 66 (C): CA 63.530 63.530 62.195 1.335 RESID 66 (C): CB 30.730 30.730 26.442 4.288 RESID 66 (C): H 8.700 8.700 7.543 1.157 RESID 67 (L): N 125.310 125.310 121.932 3.378 RESID 67 (L): HA 4.000 4.000 3.894 0.106 RESID 67 (L): CA 58.530 58.530 58.727 -0.197 RESID 67 (L): CB 42.130 42.130 41.320 0.810 RESID 67 (L): H 8.470 8.470 8.819 -0.349 RESID 68 (K): N 119.010 119.010 118.767 0.243 RESID 68 (K): HA 3.980 3.980 3.997 -0.017 RESID 68 (K): CA 58.830 58.830 59.088 -0.258 RESID 68 (K): CB 32.130 32.130 31.723 0.407 RESID 68 (K): H 7.810 7.810 7.494 0.316 RESID 69 (F): N 121.710 121.710 118.353 3.357 RESID 69 (F): HA 4.280 4.280 4.170 0.110 RESID 69 (F): CA 59.930 59.930 58.650 1.280 RESID 69 (F): CB 39.430 39.430 38.352 1.078 RESID 69 (F): H 7.810 7.810 7.066 0.744 RESID 70 (Y): N 120.110 120.110 117.042 3.068 RESID 70 (Y): HA 4.320 4.320 4.437 -0.117 RESID 70 (Y): CA 60.330 60.330 59.531 0.799 RESID 70 (Y): CB 40.430 40.430 37.300 3.130 RESID 70 (Y): H 8.280 8.280 8.768 -0.488 RESID 71 (S): N 117.210 117.210 114.906 2.304 RESID 71 (S): HA 4.320 4.320 4.349 -0.029 RESID 71 (S): CA 60.130 60.130 60.705 -0.575 RESID 71 (S): CB 63.630 63.630 63.348 0.282 RESID 71 (S): H 7.870 7.870 8.055 -0.185 RESID 72 (K): N 122.810 122.810 120.936 1.874 RESID 72 (K): HA 4.270 4.270 4.272 -0.002 RESID 72 (K): CA 56.930 56.930 56.924 0.006 RESID 72 (K): CB 32.630 32.630 33.157 -0.527 RESID 72 (K): H 7.800 7.800 7.462 0.338 RESID 73 (I): N 121.610 121.610 120.274 1.336 RESID 73 (I): HA 4.110 4.110 3.927 0.183 RESID 73 (I): CA 61.830 61.830 62.169 -0.339 RESID 73 (I): CB 38.630 38.630 36.482 2.148 RESID 73 (I): H 7.750 7.750 7.568 0.182 RESID 74 (S): N 120.410 120.410 119.942 0.468 RESID 74 (S): HA 4.300 4.300 4.837 -0.537 RESID 74 (S): CA 59.330 59.330 58.752 0.578 RESID 74 (S): CB 63.830 63.830 65.810 -1.980 RESID 74 (S): H 8.130 8.130 8.239 -0.109 RESID 75 (E): N 123.810 123.810 123.063 0.747 RESID 75 (E): HA 4.190 4.190 4.608 -0.418 RESID 75 (E): CA 57.330 57.330 55.734 1.596 RESID 75 (E): CB 30.130 30.130 28.892 1.238 RESID 75 (E): H 8.270 8.270 8.635 -0.365 RESID 76 (Y): N 122.410 122.410 123.302 -0.892 RESID 76 (Y): HA 4.460 4.460 4.676 -0.216 RESID 76 (Y): CA 58.130 58.130 58.338 -0.208 RESID 76 (Y): CB 38.630 38.630 41.912 -3.282 RESID 76 (Y): H 7.980 7.980 7.817 0.163 RESID 77 (R): N 124.710 124.710 122.210 2.500 RESID 77 (R): HA 4.200 4.200 4.953 -0.753 RESID 77 (R): CA 56.030 56.030 55.765 0.265 RESID 77 (R): CB 31.030 31.030 29.290 1.740 RESID 77 (R): H 7.880 7.880 8.230 -0.350 RESID 78 (H): N 122.110 122.110 117.646 4.464 RESID 78 (H): HA 4.510 4.510 4.603 -0.093 RESID 78 (H): CA 56.330 56.330 55.392 0.938 RESID 78 (H): CB 30.830 30.830 29.909 0.921 RESID 78 (H): H 8.120 8.120 8.785 -0.665 RESID 79 (Y): N 123.610 123.610 120.810 2.800 RESID 79 (Y): HA 4.590 4.590 4.426 0.164 RESID 79 (Y): CA 57.830 57.830 58.372 -0.542 RESID 79 (Y): CB 39.130 39.130 39.292 -0.162 RESID 79 (Y): H 7.970 7.970 7.928 0.042 N HA C CA CB H RESID 1 (M): 5.761 -0.173 ----- 0.835 0.445 0.986 RESID 2 (F): -1.038 -0.188 ----- 0.220 -1.328 -0.053 RESID 3 (Q): 1.410 -0.247 ----- 0.772 -1.350 -0.855 RESID 4 (D): 5.567 0.059 ----- 0.148 0.169 -0.176 RESID 5 (P): ----- -0.316 ----- -0.038 0.007 ----- RESID 6 (Q): 1.582 -0.120 ----- 1.272 1.867 0.357 RESID 7 (E): -0.588 0.010 ----- -1.233 0.174 0.107 RESID 8 (R): 5.497 0.067 ----- 1.867 0.192 0.197 RESID 9 (P): ----- -0.186 ----- 0.947 -0.173 ----- RESID 10 (R): 7.657 0.030 ----- 0.868 0.995 0.193 RESID 11 (K): -0.923 0.309 ----- -1.229 0.773 0.106 RESID 12 (L): -1.865 -0.051 ----- 0.137 0.794 1.021 RESID 13 (P): ----- -0.027 ----- 1.410 -0.183 ----- RESID 14 (Q): 0.337 0.082 ----- 0.000 0.413 -1.276 RESID 15 (L): 2.314 -0.007 ----- 0.307 0.376 -0.250 RESID 16 (C): 0.189 -0.287 ----- 0.568 0.117 -0.334 RESID 17 (T): 1.457 -0.018 ----- -0.312 0.328 -0.100 RESID 18 (E): 4.836 -0.100 ----- 0.735 -0.072 0.340 RESID 19 (L): 3.362 -0.023 ----- -0.523 0.321 -0.289 RESID 20 (Q): 3.248 -0.079 ----- -0.379 0.127 0.002 RESID 21 (T): 4.609 0.333 ----- -1.278 -0.029 0.007 RESID 22 (T): -1.558 0.256 ----- -0.286 2.610 0.778 RESID 23 (I): 3.605 -0.074 ----- -0.281 0.552 0.758 RESID 24 (H): 6.076 -0.504 ----- 2.159 2.012 -0.555 RESID 25 (D): -0.700 0.059 ----- 0.130 0.758 -0.313 RESID 26 (I): 1.557 0.011 ----- -0.010 -0.832 -0.177 RESID 27 (I): 2.276 0.241 ----- -1.116 1.519 -0.146 RESID 28 (L): -0.289 -0.162 ----- -0.920 3.085 0.397 RESID 29 (E): 0.165 -0.047 ----- 0.537 0.747 0.547 RESID 30 (C): 5.363 -0.999 ----- -1.389 4.654 -0.019 RESID 31 (V): 3.149 0.023 ----- -0.827 -0.249 0.617 RESID 32 (Y): 9.363 -0.170 ----- 1.704 1.065 1.320 RESID 33 (C): 3.297 0.184 ----- 1.204 4.136 0.342 RESID 34 (K): 3.762 0.135 ----- 0.661 -1.551 -0.023 RESID 35 (Q): 4.017 0.051 ----- 0.754 0.800 0.462 RESID 36 (Q): -0.684 0.275 ----- 0.169 0.317 0.045 RESID 37 (L): 3.425 -0.117 ----- 2.099 -0.655 0.953 RESID 38 (L): 2.870 -0.019 ----- -0.202 -0.305 1.557 RESID 39 (R): 1.127 -0.212 ----- -1.190 -1.855 0.157 RESID 40 (R): -2.998 0.157 ----- -0.621 -0.224 0.247 RESID 41 (E): 1.235 -0.306 ----- 0.868 1.346 -0.989 RESID 42 (V): 5.123 -0.498 ----- 2.247 0.399 -0.102 RESID 43 (Y): -1.290 0.202 ----- -0.233 -0.117 -0.576 RESID 44 (D): 2.171 0.272 ----- 0.210 0.883 0.396 RESID 45 (F): 6.796 -0.218 ----- 0.666 0.172 0.572 RESID 46 (A): -0.019 0.181 ----- 0.479 0.126 -0.075 RESID 47 (R): 5.814 -0.254 ----- 2.417 -0.120 0.157 RESID 48 (R): 0.847 -0.517 ----- 2.344 -0.717 0.093 RESID 49 (D): 1.074 -0.362 ----- 0.792 -0.487 -0.468 RESID 50 (L): -4.463 -0.365 ----- 0.860 -2.861 -0.915 RESID 51 (C): 0.457 -0.295 ----- 2.365 -2.141 -0.031 RESID 52 (I): 1.311 -0.311 ----- -2.150 -1.825 -0.485 RESID 53 (V): 4.793 -0.178 ----- 0.478 2.106 0.150 RESID 54 (Y): -1.597 0.169 ----- -0.284 1.549 0.127 RESID 55 (R): -1.567 0.185 ----- -0.059 2.091 0.456 RESID 56 (D): 3.743 0.004 ----- -0.770 -0.025 0.445 RESID 57 (G): -3.197 ----- ----- 0.415 ----- 0.325 RESID 58 (N): 3.165 0.193 ----- -0.409 -0.772 0.191 RESID 59 (P): ----- 0.175 ----- -0.497 2.136 ----- RESID 60 (Y): -2.403 -0.178 ----- 1.771 0.849 0.954 RESID 61 (A): 2.509 0.165 ----- 0.132 -0.692 -0.926 RESID 62 (V): 1.887 1.243 ----- -0.172 4.428 -2.111 RESID 63 (C): 4.530 0.175 ----- -0.181 2.417 1.313 RESID 64 (D): 0.282 0.200 ----- -0.044 1.387 0.361 RESID 65 (K): 2.845 0.245 ----- 1.221 0.525 0.537 RESID 66 (C): 7.037 -0.255 ----- 1.335 4.288 1.157 RESID 67 (L): 3.378 0.106 ----- -0.197 0.810 -0.349 RESID 68 (K): 0.243 -0.017 ----- -0.258 0.407 0.316 RESID 69 (F): 3.357 0.110 ----- 1.280 1.078 0.744 RESID 70 (Y): 3.068 -0.117 ----- 0.799 3.130 -0.488 RESID 71 (S): 2.304 -0.029 ----- -0.575 0.282 -0.185 RESID 72 (K): 1.874 -0.002 ----- 0.006 -0.527 0.338 RESID 73 (I): 1.336 0.183 ----- -0.339 2.148 0.182 RESID 74 (S): 0.468 -0.537 ----- 0.578 -1.980 -0.109 RESID 75 (E): 0.747 -0.418 ----- 1.596 1.238 -0.365 RESID 76 (Y): -0.892 -0.216 ----- -0.208 -3.282 0.163 RESID 77 (R): 2.500 -0.753 ----- 0.265 1.740 -0.350 RESID 78 (H): 4.464 -0.093 ----- 0.938 0.921 -0.665 RESID 79 (Y): 2.800 0.164 ----- -0.542 -0.162 0.042 DATA CS_STAT_INFO N RMS: 3.403 ppm Count: 75 Average Difference: -2.053 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 81 Average Difference: 0.051 +/- 0.294 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: 1.019 ppm Count: 80 Average Difference: -0.298 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.602 ppm Count: 79 Average Difference: -0.531 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 75 Average Difference: -0.090 +/- 0.612 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.019 0.271 RESID 0 (A): CA 52.530 52.530 53.418 -0.888 RESID 0 (A): CB 19.730 19.730 19.634 0.096 RESID 1 (M): N 122.210 122.210 117.994 4.216 RESID 1 (M): HA 4.300 4.300 4.602 -0.302 RESID 1 (M): CA 56.030 56.030 54.498 1.532 RESID 1 (M): CB 33.430 33.430 33.170 0.260 RESID 1 (M): H 8.370 8.370 7.434 0.936 RESID 2 (F): N 122.310 122.310 126.426 -4.116 RESID 2 (F): HA 4.630 4.630 4.677 -0.047 RESID 2 (F): CA 57.330 57.330 56.296 1.034 RESID 2 (F): CB 39.430 39.430 40.686 -1.256 RESID 2 (F): H 8.370 8.370 8.550 -0.180 RESID 3 (Q): N 123.510 123.510 122.867 0.643 RESID 3 (Q): HA 4.180 4.180 4.600 -0.420 RESID 3 (Q): CA 56.130 56.130 53.891 2.239 RESID 3 (Q): CB 29.930 29.930 30.043 -0.113 RESID 3 (Q): H 8.260 8.260 8.709 -0.449 RESID 4 (D): N 125.010 125.010 118.999 6.011 RESID 4 (D): HA 4.790 4.790 4.718 0.072 RESID 4 (D): CA 51.930 51.930 51.538 0.392 RESID 4 (D): CB 41.730 41.730 41.550 0.180 RESID 4 (D): H 8.420 8.420 8.463 -0.043 RESID 5 (P): HA 4.120 4.120 4.524 -0.404 RESID 5 (P): CA 64.030 64.030 63.120 0.910 RESID 5 (P): CB 32.330 32.330 32.135 0.195 RESID 6 (Q): N 119.710 119.710 121.116 -1.406 RESID 6 (Q): HA 4.160 4.160 4.123 0.037 RESID 6 (Q): CA 56.630 56.630 55.477 1.153 RESID 6 (Q): CB 29.330 29.330 26.624 2.706 RESID 6 (Q): H 8.430 8.430 7.675 0.755 RESID 7 (E): N 122.110 122.110 121.244 0.866 RESID 7 (E): HA 4.200 4.200 3.963 0.237 RESID 7 (E): CA 56.030 56.030 57.330 -1.300 RESID 7 (E): CB 30.530 30.530 29.549 0.981 RESID 7 (E): H 7.940 7.940 8.087 -0.147 RESID 8 (R): N 123.410 123.410 115.512 7.898 RESID 8 (R): HA 4.400 4.400 3.938 0.462 RESID 8 (R): CA 54.130 54.130 56.059 -1.929 RESID 8 (R): CB 29.330 29.330 27.783 1.547 RESID 8 (R): H 7.660 7.660 7.916 -0.256 RESID 9 (P): HA 4.350 4.350 4.626 -0.276 RESID 9 (P): CA 63.530 63.530 62.796 0.734 RESID 9 (P): CB 32.630 32.630 32.917 -0.287 RESID 10 (R): N 123.810 123.810 116.652 7.158 RESID 10 (R): HA 4.670 4.670 4.755 -0.085 RESID 10 (R): CA 56.830 56.830 55.754 1.076 RESID 10 (R): CB 32.530 32.530 31.850 0.680 RESID 10 (R): H 8.710 8.710 8.720 -0.010 RESID 11 (K): N 118.410 118.410 119.552 -1.142 RESID 11 (K): HA 5.050 5.050 4.809 0.241 RESID 11 (K): CA 53.330 53.330 54.351 -1.021 RESID 11 (K): CB 35.430 35.430 34.206 1.224 RESID 11 (K): H 7.800 7.800 7.680 0.120 RESID 12 (L): N 125.010 125.010 125.994 -0.984 RESID 12 (L): HA 4.170 4.170 4.197 -0.027 RESID 12 (L): CA 59.730 59.730 59.372 0.358 RESID 12 (L): CB 40.530 40.530 39.897 0.633 RESID 12 (L): H 10.210 10.210 9.168 1.042 RESID 13 (P): HA 4.220 4.220 4.279 -0.059 RESID 13 (P): CA 67.230 67.230 65.685 1.545 RESID 13 (P): CB 30.730 30.730 31.033 -0.303 RESID 14 (Q): N 117.810 117.810 117.296 0.514 RESID 14 (Q): HA 4.190 4.190 4.131 0.059 RESID 14 (Q): CA 59.030 59.030 58.993 0.037 RESID 14 (Q): CB 28.630 28.630 28.165 0.465 RESID 14 (Q): H 7.110 7.110 8.470 -1.360 RESID 15 (L): N 124.710 124.710 122.389 2.321 RESID 15 (L): HA 4.010 4.010 4.195 -0.185 RESID 15 (L): CA 58.330 58.330 57.891 0.439 RESID 15 (L): CB 42.030 42.030 41.779 0.251 RESID 15 (L): H 8.010 8.010 8.021 -0.011 RESID 16 (C): N 117.210 117.210 117.332 -0.122 RESID 16 (C): HA 3.750 3.750 4.009 -0.259 RESID 16 (C): CA 64.730 64.730 63.969 0.761 RESID 16 (C): CB 26.230 26.230 26.006 0.224 RESID 16 (C): H 8.380 8.380 8.582 -0.202 RESID 17 (T): N 117.810 117.810 115.576 2.234 RESID 17 (T): HA 4.000 4.000 4.046 -0.046 RESID 17 (T): CA 66.830 66.830 67.069 -0.239 RESID 17 (T): CB 68.830 68.830 68.625 0.205 RESID 17 (T): H 7.720 7.720 7.878 -0.158 RESID 18 (E): N 125.410 125.410 120.362 5.048 RESID 18 (E): HA 4.070 4.070 4.196 -0.126 RESID 18 (E): CA 59.730 59.730 58.772 0.958 RESID 18 (E): CB 29.730 29.730 29.315 0.415 RESID 18 (E): H 8.010 8.010 7.429 0.581 RESID 19 (L): N 118.810 118.810 117.471 1.339 RESID 19 (L): HA 4.300 4.300 4.344 -0.044 RESID 19 (L): CA 54.830 54.830 55.149 -0.319 RESID 19 (L): CB 42.330 42.330 41.521 0.809 RESID 19 (L): H 8.010 8.010 8.121 -0.111 RESID 20 (Q): N 118.310 118.310 114.621 3.689 RESID 20 (Q): HA 3.950 3.950 3.995 -0.045 RESID 20 (Q): CA 56.730 56.730 56.998 -0.268 RESID 20 (Q): CB 26.130 26.130 26.253 -0.123 RESID 20 (Q): H 7.860 7.860 7.606 0.254 RESID 21 (T): N 115.910 115.910 111.313 4.597 RESID 21 (T): HA 4.950 4.950 4.611 0.339 RESID 21 (T): CA 58.530 58.530 60.198 -1.668 RESID 21 (T): CB 70.330 70.330 71.430 -1.099 RESID 21 (T): H 8.250 8.250 8.205 0.045 RESID 22 (T): N 112.810 112.810 115.073 -2.263 RESID 22 (T): HA 4.880 4.880 4.635 0.245 RESID 22 (T): CA 59.730 59.730 59.631 0.099 RESID 22 (T): CB 74.130 74.130 71.572 2.558 RESID 22 (T): H 8.660 8.660 7.818 0.842 RESID 23 (I): N 123.710 123.710 120.513 3.197 RESID 23 (I): HA 3.780 3.780 3.658 0.122 RESID 23 (I): CA 63.430 63.430 64.135 -0.705 RESID 23 (I): CB 38.630 38.630 37.883 0.747 RESID 23 (I): H 9.060 9.060 8.329 0.731 RESID 24 (H): N 119.510 119.510 113.664 5.846 RESID 24 (H): HA 4.440 4.440 4.662 -0.222 RESID 24 (H): CA 57.030 57.030 55.864 1.166 RESID 24 (H): CB 30.830 30.830 29.140 1.690 RESID 24 (H): H 7.040 7.040 7.527 -0.487 RESID 25 (D): N 116.810 116.810 118.324 -1.514 RESID 25 (D): HA 4.760 4.760 4.649 0.111 RESID 25 (D): CA 54.430 54.430 54.088 0.342 RESID 25 (D): CB 44.330 44.330 43.092 1.238 RESID 25 (D): H 7.250 7.250 7.615 -0.365 RESID 26 (I): N 123.210 123.210 121.749 1.461 RESID 26 (I): HA 3.930 3.930 3.925 0.005 RESID 26 (I): CA 63.030 63.030 62.324 0.706 RESID 26 (I): CB 37.930 37.930 38.852 -0.923 RESID 26 (I): H 7.750 7.750 7.712 0.038 RESID 27 (I): N 131.110 131.110 129.028 2.082 RESID 27 (I): HA 4.380 4.380 4.108 0.272 RESID 27 (I): CA 58.830 58.830 60.019 -1.189 RESID 27 (I): CB 37.630 37.630 36.665 0.965 RESID 27 (I): H 8.270 8.270 8.254 0.016 RESID 28 (L): N 129.410 129.410 128.918 0.492 RESID 28 (L): HA 4.660 4.660 4.788 -0.128 RESID 28 (L): CA 52.530 52.530 53.243 -0.713 RESID 28 (L): CB 48.330 48.330 45.399 2.931 RESID 28 (L): H 8.500 8.500 8.360 0.140 RESID 29 (E): N 121.910 121.910 121.033 0.877 RESID 29 (E): HA 4.680 4.680 4.734 -0.054 RESID 29 (E): CA 53.930 53.930 53.358 0.572 RESID 29 (E): CB 33.030 33.030 32.401 0.629 RESID 29 (E): H 8.860 8.860 8.283 0.577 RESID 30 (C): N 125.710 125.710 120.372 5.338 RESID 30 (C): HA 4.020 4.020 4.884 -0.864 RESID 30 (C): CA 58.230 58.230 59.399 -1.169 RESID 30 (C): CB 31.730 31.730 27.010 4.720 RESID 30 (C): H 8.270 8.270 8.503 -0.233 RESID 31 (V): N 132.310 132.310 128.442 3.868 RESID 31 (V): HA 3.100 3.100 3.053 0.047 RESID 31 (V): CA 64.230 64.230 65.526 -1.296 RESID 31 (V): CB 31.630 31.630 31.930 -0.300 RESID 31 (V): H 8.860 8.860 8.029 0.831 RESID 32 (Y): N 124.310 124.310 115.612 8.698 RESID 32 (Y): HA 4.440 4.440 4.514 -0.074 RESID 32 (Y): CA 61.030 61.030 59.606 1.423 RESID 32 (Y): CB 40.130 40.130 38.458 1.672 RESID 32 (Y): H 8.590 8.590 7.304 1.286 RESID 33 (C): N 119.810 119.810 115.259 4.551 RESID 33 (C): HA 4.840 4.840 4.696 0.144 RESID 33 (C): CA 59.430 59.430 58.876 0.554 RESID 33 (C): CB 32.230 32.230 28.765 3.465 RESID 33 (C): H 8.070 8.070 7.659 0.411 RESID 34 (K): N 119.910 119.910 116.475 3.435 RESID 34 (K): HA 4.190 4.190 4.007 0.183 RESID 34 (K): CA 57.830 57.830 56.515 1.315 RESID 34 (K): CB 29.330 29.330 30.175 -0.845 RESID 34 (K): H 7.860 7.860 7.815 0.045 RESID 35 (Q): N 120.710 120.710 117.791 2.919 RESID 35 (Q): HA 4.360 4.360 4.395 -0.035 RESID 35 (Q): CA 55.430 55.430 54.302 1.128 RESID 35 (Q): CB 29.630 29.630 29.232 0.398 RESID 35 (Q): H 8.270 8.270 7.850 0.420 RESID 36 (Q): N 123.710 123.710 127.498 -3.788 RESID 36 (Q): HA 4.300 4.300 4.032 0.268 RESID 36 (Q): CA 56.730 56.730 56.582 0.148 RESID 36 (Q): CB 29.330 29.330 28.831 0.499 RESID 36 (Q): H 8.640 8.640 8.688 -0.048 RESID 37 (L): N 131.310 131.310 128.321 2.989 RESID 37 (L): HA 4.110 4.110 4.185 -0.075 RESID 37 (L): CA 57.330 57.330 55.367 1.963 RESID 37 (L): CB 41.930 41.930 42.376 -0.446 RESID 37 (L): H 8.870 8.870 7.835 1.035 RESID 38 (L): N 126.310 126.310 124.970 1.340 RESID 38 (L): HA 4.310 4.310 4.253 0.057 RESID 38 (L): CA 54.230 54.230 54.762 -0.532 RESID 38 (L): CB 43.130 43.130 43.146 -0.016 RESID 38 (L): H 9.850 9.850 8.334 1.516 RESID 39 (R): N 127.110 127.110 125.680 1.430 RESID 39 (R): HA 3.520 3.520 3.699 -0.179 RESID 39 (R): CA 57.830 57.830 59.726 -1.896 RESID 39 (R): CB 26.930 26.930 29.882 -2.952 RESID 39 (R): H 8.970 8.970 8.817 0.153 RESID 40 (R): N 115.810 115.810 118.292 -2.482 RESID 40 (R): HA 4.080 4.080 4.263 -0.183 RESID 40 (R): CA 59.130 59.130 59.722 -0.592 RESID 40 (R): CB 29.330 29.330 29.847 -0.517 RESID 40 (R): H 8.610 8.610 8.666 -0.056 RESID 41 (E): N 119.910 119.910 117.531 2.379 RESID 41 (E): HA 4.250 4.250 4.374 -0.124 RESID 41 (E): CA 59.030 59.030 58.188 0.842 RESID 41 (E): CB 30.330 30.330 29.185 1.145 RESID 41 (E): H 6.950 6.950 7.993 -1.043 RESID 42 (V): N 125.010 125.010 120.483 4.527 RESID 42 (V): HA 3.240 3.240 3.571 -0.331 RESID 42 (V): CA 67.630 67.630 66.072 1.558 RESID 42 (V): CB 31.330 31.330 31.550 -0.220 RESID 42 (V): H 7.820 7.820 7.856 -0.036 RESID 43 (Y): N 118.410 118.410 118.624 -0.214 RESID 43 (Y): HA 4.430 4.430 4.196 0.234 RESID 43 (Y): CA 58.830 58.830 60.651 -1.821 RESID 43 (Y): CB 36.730 36.730 37.342 -0.612 RESID 43 (Y): H 7.820 7.820 8.044 -0.224 RESID 44 (D): N 122.410 122.410 120.154 2.256 RESID 44 (D): HA 4.600 4.600 4.352 0.248 RESID 44 (D): CA 57.830 57.830 57.958 -0.128 RESID 44 (D): CB 41.030 41.030 40.338 0.692 RESID 44 (D): H 8.540 8.540 7.921 0.619 RESID 45 (F): N 126.210 126.210 118.948 7.262 RESID 45 (F): HA 3.910 3.910 4.236 -0.326 RESID 45 (F): CA 62.630 62.630 61.565 1.065 RESID 45 (F): CB 39.330 39.330 39.373 -0.043 RESID 45 (F): H 8.320 8.320 7.678 0.642 RESID 46 (A): N 119.110 119.110 120.004 -0.894 RESID 46 (A): HA 4.520 4.520 4.399 0.121 RESID 46 (A): CA 54.230 54.230 53.718 0.512 RESID 46 (A): CB 18.730 18.730 18.790 -0.060 RESID 46 (A): H 7.740 7.740 7.880 -0.140 RESID 47 (R): N 124.010 124.010 117.459 6.551 RESID 47 (R): HA 4.050 4.050 4.211 -0.161 RESID 47 (R): CA 59.630 59.630 57.774 1.856 RESID 47 (R): CB 30.430 30.430 30.755 -0.325 RESID 47 (R): H 8.500 8.500 8.487 0.013 RESID 48 (R): N 119.110 119.110 117.898 1.212 RESID 48 (R): HA 4.010 4.010 4.519 -0.509 RESID 48 (R): CA 57.130 57.130 54.774 2.356 RESID 48 (R): CB 31.130 31.130 32.362 -1.232 RESID 48 (R): H 7.940 7.940 7.517 0.423 RESID 49 (D): N 120.910 120.910 119.589 1.321 RESID 49 (D): HA 4.420 4.420 4.822 -0.402 RESID 49 (D): CA 54.530 54.530 53.779 0.751 RESID 49 (D): CB 39.930 39.930 40.781 -0.851 RESID 49 (D): H 7.950 7.950 8.397 -0.447 RESID 50 (L): N 118.410 118.410 122.558 -4.148 RESID 50 (L): HA 4.150 4.150 4.485 -0.335 RESID 50 (L): CA 54.230 54.230 53.189 1.041 RESID 50 (L): CB 41.130 41.130 43.667 -2.538 RESID 50 (L): H 6.640 6.640 7.604 -0.964 RESID 51 (C): N 117.410 117.410 116.803 0.607 RESID 51 (C): HA 4.930 4.930 5.347 -0.417 RESID 51 (C): CA 58.930 58.930 56.379 2.551 RESID 51 (C): CB 28.630 28.630 30.217 -1.587 RESID 51 (C): H 8.030 8.030 8.012 0.018 RESID 52 (I): N 125.110 125.110 123.194 1.916 RESID 52 (I): HA 4.010 4.010 4.267 -0.257 RESID 52 (I): CA 59.630 59.630 61.899 -2.269 RESID 52 (I): CB 37.330 37.330 39.149 -1.819 RESID 52 (I): H 8.500 8.500 8.871 -0.371 RESID 53 (V): N 127.010 127.010 124.200 2.810 RESID 53 (V): HA 4.370 4.370 4.608 -0.238 RESID 53 (V): CA 60.630 60.630 60.766 -0.136 RESID 53 (V): CB 34.230 34.230 32.205 2.025 RESID 53 (V): H 8.130 8.130 8.096 0.034 RESID 54 (Y): N 124.910 124.910 127.039 -2.129 RESID 54 (Y): HA 5.400 5.400 5.280 0.120 RESID 54 (Y): CA 57.330 57.330 57.628 -0.298 RESID 54 (Y): CB 41.030 41.030 39.730 1.300 RESID 54 (Y): H 8.700 8.700 8.575 0.125 RESID 55 (R): N 123.810 123.810 125.198 -1.388 RESID 55 (R): HA 4.640 4.640 4.412 0.228 RESID 55 (R): CA 55.430 55.430 56.038 -0.608 RESID 55 (R): CB 32.830 32.830 30.175 2.655 RESID 55 (R): H 8.870 8.870 8.476 0.394 RESID 56 (D): N 129.110 129.110 124.310 4.800 RESID 56 (D): HA 4.310 4.310 4.325 -0.015 RESID 56 (D): CA 55.830 55.830 57.060 -1.230 RESID 56 (D): CB 40.130 40.130 40.071 0.059 RESID 56 (D): H 9.620 9.620 8.916 0.704 RESID 57 (G): N 104.510 104.510 107.559 -3.049 RESID 57 (G): CA 45.630 45.630 45.106 0.524 RESID 57 (G): H 8.720 8.720 8.323 0.397 RESID 58 (N): N 122.210 122.210 119.582 2.628 RESID 58 (N): HA 5.400 5.400 5.211 0.189 RESID 58 (N): CA 50.330 50.330 50.734 -0.404 RESID 58 (N): CB 40.430 40.430 40.782 -0.352 RESID 58 (N): H 8.120 8.120 7.937 0.183 RESID 59 (P): HA 3.790 3.790 3.676 0.114 RESID 59 (P): CA 62.030 62.030 62.450 -0.420 RESID 59 (P): CB 33.530 33.530 31.412 2.119 RESID 60 (Y): N 119.810 119.810 122.339 -2.529 RESID 60 (Y): HA 4.360 4.360 4.538 -0.178 RESID 60 (Y): CA 58.230 58.230 56.417 1.813 RESID 60 (Y): CB 43.430 43.430 42.545 0.885 RESID 60 (Y): H 8.590 8.590 7.654 0.936 RESID 61 (A): N 123.810 123.810 121.757 2.053 RESID 61 (A): HA 4.420 4.420 4.200 0.220 RESID 61 (A): CA 49.330 49.330 49.413 -0.083 RESID 61 (A): CB 20.330 20.330 20.720 -0.390 RESID 61 (A): H 8.010 8.010 8.868 -0.858 RESID 62 (V): N 120.510 120.510 118.187 2.323 RESID 62 (V): HA 5.500 5.500 4.312 1.188 RESID 62 (V): CA 61.230 61.230 61.253 -0.023 RESID 62 (V): CB 36.330 36.330 32.383 3.947 RESID 62 (V): H 6.380 6.380 8.470 -2.090 RESID 63 (C): N 130.310 130.310 125.587 4.723 RESID 63 (C): HA 4.560 4.560 4.341 0.219 RESID 63 (C): CA 58.430 58.430 58.795 -0.366 RESID 63 (C): CB 31.130 31.130 28.547 2.583 RESID 63 (C): H 9.430 9.430 8.256 1.174 RESID 64 (D): N 121.110 121.110 121.089 0.021 RESID 64 (D): HA 4.410 4.410 4.235 0.175 RESID 64 (D): CA 58.230 58.230 58.254 -0.024 RESID 64 (D): CB 42.330 42.330 40.924 1.406 RESID 64 (D): H 9.120 9.120 8.854 0.266 RESID 65 (K): N 122.110 122.110 119.081 3.029 RESID 65 (K): HA 4.010 4.010 3.754 0.256 RESID 65 (K): CA 60.130 60.130 58.828 1.302 RESID 65 (K): CB 32.830 32.830 32.192 0.638 RESID 65 (K): H 8.330 8.330 7.847 0.483 RESID 66 (C): N 125.610 125.610 119.298 6.312 RESID 66 (C): HA 4.110 4.110 4.325 -0.215 RESID 66 (C): CA 63.530 63.530 62.908 0.622 RESID 66 (C): CB 30.730 30.730 26.397 4.333 RESID 66 (C): H 8.700 8.700 7.688 1.012 RESID 67 (L): N 125.310 125.310 120.948 4.362 RESID 67 (L): HA 4.000 4.000 4.000 0.000 RESID 67 (L): CA 58.530 58.530 58.431 0.099 RESID 67 (L): CB 42.130 42.130 42.129 0.001 RESID 67 (L): H 8.470 8.470 8.838 -0.368 RESID 68 (K): N 119.010 119.010 119.131 -0.121 RESID 68 (K): HA 3.980 3.980 4.026 -0.046 RESID 68 (K): CA 58.830 58.830 58.875 -0.045 RESID 68 (K): CB 32.130 32.130 31.724 0.406 RESID 68 (K): H 7.810 7.810 6.951 0.859 RESID 69 (F): N 121.710 121.710 118.182 3.528 RESID 69 (F): HA 4.280 4.280 4.076 0.204 RESID 69 (F): CA 59.930 59.930 60.193 -0.263 RESID 69 (F): CB 39.430 39.430 38.264 1.165 RESID 69 (F): H 7.810 7.810 7.496 0.314 RESID 70 (Y): N 120.110 120.110 115.836 4.274 RESID 70 (Y): HA 4.320 4.320 4.772 -0.452 RESID 70 (Y): CA 60.330 60.330 56.791 3.539 RESID 70 (Y): CB 40.430 40.430 36.726 3.704 RESID 70 (Y): H 8.280 8.280 8.717 -0.437 RESID 71 (S): N 117.210 117.210 116.576 0.634 RESID 71 (S): HA 4.320 4.320 4.246 0.074 RESID 71 (S): CA 60.130 60.130 61.243 -1.113 RESID 71 (S): CB 63.630 63.630 63.243 0.387 RESID 71 (S): H 7.870 7.870 7.838 0.032 RESID 72 (K): N 122.810 122.810 122.469 0.341 RESID 72 (K): HA 4.270 4.270 4.139 0.131 RESID 72 (K): CA 56.930 56.930 58.238 -1.308 RESID 72 (K): CB 32.630 32.630 32.154 0.476 RESID 72 (K): H 7.800 7.800 8.362 -0.562 RESID 73 (I): N 121.610 121.610 118.602 3.008 RESID 73 (I): HA 4.110 4.110 4.383 -0.273 RESID 73 (I): CA 61.830 61.830 61.707 0.123 RESID 73 (I): CB 38.630 38.630 37.829 0.801 RESID 73 (I): H 7.750 7.750 7.697 0.053 RESID 74 (S): N 120.410 120.410 117.334 3.076 RESID 74 (S): HA 4.300 4.300 4.273 0.027 RESID 74 (S): CA 59.330 59.330 61.164 -1.834 RESID 74 (S): CB 63.830 63.830 63.424 0.406 RESID 74 (S): H 8.130 8.130 7.696 0.434 RESID 75 (E): N 123.810 123.810 120.866 2.944 RESID 75 (E): HA 4.190 4.190 4.586 -0.396 RESID 75 (E): CA 57.330 57.330 55.731 1.599 RESID 75 (E): CB 30.130 30.130 30.990 -0.860 RESID 75 (E): H 8.270 8.270 8.214 0.056 RESID 76 (Y): N 122.410 122.410 125.813 -3.403 RESID 76 (Y): HA 4.460 4.460 4.925 -0.465 RESID 76 (Y): CA 58.130 58.130 57.296 0.834 RESID 76 (Y): CB 38.630 38.630 39.115 -0.485 RESID 76 (Y): H 7.980 7.980 8.565 -0.585 RESID 77 (R): N 124.710 124.710 125.148 -0.438 RESID 77 (R): HA 4.200 4.200 4.516 -0.316 RESID 77 (R): CA 56.030 56.030 55.384 0.646 RESID 77 (R): CB 31.030 31.030 31.520 -0.490 RESID 77 (R): H 7.880 7.880 8.756 -0.876 RESID 78 (H): N 122.110 122.110 117.885 4.225 RESID 78 (H): HA 4.510 4.510 4.823 -0.313 RESID 78 (H): CA 56.330 56.330 55.800 0.530 RESID 78 (H): CB 30.830 30.830 28.221 2.609 RESID 78 (H): H 8.120 8.120 8.123 -0.003 RESID 79 (Y): N 123.610 123.610 124.954 -1.344 RESID 79 (Y): HA 4.590 4.590 4.698 -0.108 RESID 79 (Y): CA 57.830 57.830 57.346 0.485 RESID 79 (Y): CB 39.130 39.130 41.478 -2.348 RESID 79 (Y): H 7.970 7.970 8.109 -0.139 N HA C CA CB H RESID 1 (M): 4.216 -0.302 ----- 1.532 0.260 0.936 RESID 2 (F): -4.116 -0.047 ----- 1.034 -1.256 -0.180 RESID 3 (Q): 0.643 -0.420 ----- 2.239 -0.113 -0.449 RESID 4 (D): 6.011 0.072 ----- 0.392 0.180 -0.043 RESID 5 (P): ----- -0.404 ----- 0.910 0.195 ----- RESID 6 (Q): -1.406 0.037 ----- 1.153 2.706 0.755 RESID 7 (E): 0.866 0.237 ----- -1.300 0.981 -0.147 RESID 8 (R): 7.898 0.462 ----- -1.929 1.547 -0.256 RESID 9 (P): ----- -0.276 ----- 0.734 -0.287 ----- RESID 10 (R): 7.158 -0.085 ----- 1.076 0.680 -0.010 RESID 11 (K): -1.142 0.241 ----- -1.021 1.224 0.120 RESID 12 (L): -0.984 -0.027 ----- 0.358 0.633 1.042 RESID 13 (P): ----- -0.059 ----- 1.545 -0.303 ----- RESID 14 (Q): 0.514 0.059 ----- 0.037 0.465 -1.360 RESID 15 (L): 2.321 -0.185 ----- 0.439 0.251 -0.011 RESID 16 (C): -0.122 -0.259 ----- 0.761 0.224 -0.202 RESID 17 (T): 2.234 -0.046 ----- -0.239 0.205 -0.158 RESID 18 (E): 5.048 -0.126 ----- 0.958 0.415 0.581 RESID 19 (L): 1.339 -0.044 ----- -0.319 0.809 -0.111 RESID 20 (Q): 3.689 -0.045 ----- -0.268 -0.123 0.254 RESID 21 (T): 4.597 0.339 ----- -1.668 -1.099 0.045 RESID 22 (T): -2.263 0.245 ----- 0.099 2.558 0.842 RESID 23 (I): 3.197 0.122 ----- -0.705 0.747 0.731 RESID 24 (H): 5.846 -0.222 ----- 1.166 1.690 -0.487 RESID 25 (D): -1.514 0.111 ----- 0.342 1.238 -0.365 RESID 26 (I): 1.461 0.005 ----- 0.706 -0.923 0.038 RESID 27 (I): 2.082 0.272 ----- -1.189 0.965 0.016 RESID 28 (L): 0.492 -0.128 ----- -0.713 2.931 0.140 RESID 29 (E): 0.877 -0.054 ----- 0.572 0.629 0.577 RESID 30 (C): 5.338 -0.864 ----- -1.169 4.720 -0.233 RESID 31 (V): 3.868 0.047 ----- -1.296 -0.300 0.831 RESID 32 (Y): 8.698 -0.074 ----- 1.423 1.672 1.286 RESID 33 (C): 4.551 0.144 ----- 0.554 3.465 0.411 RESID 34 (K): 3.435 0.183 ----- 1.315 -0.845 0.045 RESID 35 (Q): 2.919 -0.035 ----- 1.128 0.398 0.420 RESID 36 (Q): -3.788 0.268 ----- 0.148 0.499 -0.048 RESID 37 (L): 2.989 -0.075 ----- 1.963 -0.446 1.035 RESID 38 (L): 1.340 0.057 ----- -0.532 -0.016 1.516 RESID 39 (R): 1.430 -0.179 ----- -1.896 -2.952 0.153 RESID 40 (R): -2.482 -0.183 ----- -0.592 -0.517 -0.056 RESID 41 (E): 2.379 -0.124 ----- 0.842 1.145 -1.043 RESID 42 (V): 4.527 -0.331 ----- 1.558 -0.220 -0.036 RESID 43 (Y): -0.214 0.234 ----- -1.821 -0.612 -0.224 RESID 44 (D): 2.256 0.248 ----- -0.128 0.692 0.619 RESID 45 (F): 7.262 -0.326 ----- 1.065 -0.043 0.642 RESID 46 (A): -0.894 0.121 ----- 0.512 -0.060 -0.140 RESID 47 (R): 6.551 -0.161 ----- 1.856 -0.325 0.013 RESID 48 (R): 1.212 -0.509 ----- 2.356 -1.232 0.423 RESID 49 (D): 1.321 -0.402 ----- 0.751 -0.851 -0.447 RESID 50 (L): -4.148 -0.335 ----- 1.041 -2.538 -0.964 RESID 51 (C): 0.607 -0.417 ----- 2.551 -1.587 0.018 RESID 52 (I): 1.916 -0.257 ----- -2.269 -1.819 -0.371 RESID 53 (V): 2.810 -0.238 ----- -0.136 2.025 0.034 RESID 54 (Y): -2.129 0.120 ----- -0.298 1.300 0.125 RESID 55 (R): -1.388 0.228 ----- -0.608 2.655 0.394 RESID 56 (D): 4.800 -0.015 ----- -1.230 0.059 0.704 RESID 57 (G): -3.049 ----- ----- 0.524 ----- 0.397 RESID 58 (N): 2.628 0.189 ----- -0.404 -0.352 0.183 RESID 59 (P): ----- 0.114 ----- -0.420 2.119 ----- RESID 60 (Y): -2.529 -0.178 ----- 1.813 0.885 0.936 RESID 61 (A): 2.053 0.220 ----- -0.083 -0.390 -0.858 RESID 62 (V): 2.323 1.188 ----- -0.023 3.947 -2.090 RESID 63 (C): 4.723 0.219 ----- -0.366 2.583 1.174 RESID 64 (D): 0.021 0.175 ----- -0.024 1.406 0.266 RESID 65 (K): 3.029 0.256 ----- 1.302 0.638 0.483 RESID 66 (C): 6.312 -0.215 ----- 0.622 4.333 1.012 RESID 67 (L): 4.362 0.000 ----- 0.099 0.001 -0.368 RESID 68 (K): -0.121 -0.046 ----- -0.045 0.406 0.859 RESID 69 (F): 3.528 0.204 ----- -0.263 1.165 0.314 RESID 70 (Y): 4.274 -0.452 ----- 3.539 3.704 -0.437 RESID 71 (S): 0.634 0.074 ----- -1.113 0.387 0.032 RESID 72 (K): 0.341 0.131 ----- -1.308 0.476 -0.562 RESID 73 (I): 3.008 -0.273 ----- 0.123 0.801 0.053 RESID 74 (S): 3.076 0.027 ----- -1.834 0.406 0.434 RESID 75 (E): 2.944 -0.396 ----- 1.599 -0.860 0.056 RESID 76 (Y): -3.403 -0.465 ----- 0.834 -0.485 -0.585 RESID 77 (R): -0.438 -0.316 ----- 0.646 -0.490 -0.876 RESID 78 (H): 4.225 -0.313 ----- 0.530 2.609 -0.003 RESID 79 (Y): -1.344 -0.108 ----- 0.485 -2.348 -0.139 DATA CS_STAT_INFO N RMS: 3.497 ppm Count: 75 Average Difference: -1.876 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 81 Average Difference: 0.047 +/- 0.286 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: 1.170 ppm Count: 80 Average Difference: -0.239 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.574 ppm Count: 79 Average Difference: -0.541 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 75 Average Difference: -0.102 +/- 0.618 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.227 0.063 RESID 0 (A): CA 52.530 52.530 52.567 -0.037 RESID 0 (A): CB 19.730 19.730 18.606 1.124 RESID 1 (M): N 122.210 122.210 125.110 -2.900 RESID 1 (M): HA 4.300 4.300 4.978 -0.678 RESID 1 (M): CA 56.030 56.030 54.016 2.014 RESID 1 (M): CB 33.430 33.430 33.266 0.164 RESID 1 (M): H 8.370 8.370 7.956 0.414 RESID 2 (F): N 122.310 122.310 126.016 -3.706 RESID 2 (F): HA 4.630 4.630 4.737 -0.107 RESID 2 (F): CA 57.330 57.330 55.431 1.899 RESID 2 (F): CB 39.430 39.430 41.057 -1.627 RESID 2 (F): H 8.370 8.370 8.546 -0.176 RESID 3 (Q): N 123.510 123.510 125.483 -1.973 RESID 3 (Q): HA 4.180 4.180 4.532 -0.352 RESID 3 (Q): CA 56.130 56.130 53.263 2.867 RESID 3 (Q): CB 29.930 29.930 31.186 -1.256 RESID 3 (Q): H 8.260 8.260 8.421 -0.161 RESID 4 (D): N 125.010 125.010 118.117 6.893 RESID 4 (D): HA 4.790 4.790 4.611 0.179 RESID 4 (D): CA 51.930 51.930 51.833 0.097 RESID 4 (D): CB 41.730 41.730 40.767 0.963 RESID 4 (D): H 8.420 8.420 8.345 0.075 RESID 5 (P): HA 4.120 4.120 4.235 -0.115 RESID 5 (P): CA 64.030 64.030 63.764 0.266 RESID 5 (P): CB 32.330 32.330 32.102 0.228 RESID 6 (Q): N 119.710 119.710 119.479 0.231 RESID 6 (Q): HA 4.160 4.160 4.006 0.154 RESID 6 (Q): CA 56.630 56.630 55.239 1.391 RESID 6 (Q): CB 29.330 29.330 25.715 3.615 RESID 6 (Q): H 8.430 8.430 7.872 0.558 RESID 7 (E): N 122.110 122.110 121.696 0.414 RESID 7 (E): HA 4.200 4.200 3.741 0.459 RESID 7 (E): CA 56.030 56.030 58.709 -2.679 RESID 7 (E): CB 30.530 30.530 30.040 0.490 RESID 7 (E): H 7.940 7.940 8.444 -0.504 RESID 8 (R): N 123.410 123.410 114.783 8.627 RESID 8 (R): HA 4.400 4.400 4.235 0.165 RESID 8 (R): CA 54.130 54.130 55.675 -1.545 RESID 8 (R): CB 29.330 29.330 28.593 0.737 RESID 8 (R): H 7.660 7.660 7.639 0.021 RESID 9 (P): HA 4.350 4.350 4.741 -0.391 RESID 9 (P): CA 63.530 63.530 62.765 0.765 RESID 9 (P): CB 32.630 32.630 32.920 -0.290 RESID 10 (R): N 123.810 123.810 116.568 7.242 RESID 10 (R): HA 4.670 4.670 4.756 -0.086 RESID 10 (R): CA 56.830 56.830 56.414 0.416 RESID 10 (R): CB 32.530 32.530 31.727 0.803 RESID 10 (R): H 8.710 8.710 8.790 -0.080 RESID 11 (K): N 118.410 118.410 119.518 -1.108 RESID 11 (K): HA 5.050 5.050 4.809 0.241 RESID 11 (K): CA 53.330 53.330 54.453 -1.123 RESID 11 (K): CB 35.430 35.430 34.855 0.575 RESID 11 (K): H 7.800 7.800 7.703 0.097 RESID 12 (L): N 125.010 125.010 125.974 -0.964 RESID 12 (L): HA 4.170 4.170 4.141 0.029 RESID 12 (L): CA 59.730 59.730 59.246 0.484 RESID 12 (L): CB 40.530 40.530 39.922 0.608 RESID 12 (L): H 10.210 10.210 9.173 1.037 RESID 13 (P): HA 4.220 4.220 4.276 -0.056 RESID 13 (P): CA 67.230 67.230 65.610 1.620 RESID 13 (P): CB 30.730 30.730 31.038 -0.308 RESID 14 (Q): N 117.810 117.810 117.234 0.576 RESID 14 (Q): HA 4.190 4.190 4.166 0.024 RESID 14 (Q): CA 59.030 59.030 58.734 0.296 RESID 14 (Q): CB 28.630 28.630 28.181 0.449 RESID 14 (Q): H 7.110 7.110 8.492 -1.382 RESID 15 (L): N 124.710 124.710 122.831 1.879 RESID 15 (L): HA 4.010 4.010 4.177 -0.167 RESID 15 (L): CA 58.330 58.330 57.884 0.446 RESID 15 (L): CB 42.030 42.030 41.684 0.346 RESID 15 (L): H 8.010 8.010 8.186 -0.176 RESID 16 (C): N 117.210 117.210 117.257 -0.047 RESID 16 (C): HA 3.750 3.750 3.971 -0.221 RESID 16 (C): CA 64.730 64.730 63.560 1.170 RESID 16 (C): CB 26.230 26.230 25.844 0.386 RESID 16 (C): H 8.380 8.380 8.503 -0.123 RESID 17 (T): N 117.810 117.810 117.050 0.760 RESID 17 (T): HA 4.000 4.000 3.942 0.058 RESID 17 (T): CA 66.830 66.830 67.095 -0.265 RESID 17 (T): CB 68.830 68.830 68.689 0.141 RESID 17 (T): H 7.720 7.720 7.964 -0.244 RESID 18 (E): N 125.410 125.410 121.056 4.354 RESID 18 (E): HA 4.070 4.070 4.141 -0.071 RESID 18 (E): CA 59.730 59.730 59.130 0.600 RESID 18 (E): CB 29.730 29.730 29.699 0.031 RESID 18 (E): H 8.010 8.010 7.650 0.360 RESID 19 (L): N 118.810 118.810 116.558 2.252 RESID 19 (L): HA 4.300 4.300 4.223 0.077 RESID 19 (L): CA 54.830 54.830 55.228 -0.398 RESID 19 (L): CB 42.330 42.330 41.925 0.405 RESID 19 (L): H 8.010 8.010 8.037 -0.027 RESID 20 (Q): N 118.310 118.310 115.723 2.587 RESID 20 (Q): HA 3.950 3.950 4.024 -0.074 RESID 20 (Q): CA 56.730 56.730 57.071 -0.341 RESID 20 (Q): CB 26.130 26.130 26.096 0.034 RESID 20 (Q): H 7.860 7.860 7.911 -0.051 RESID 21 (T): N 115.910 115.910 111.350 4.560 RESID 21 (T): HA 4.950 4.950 4.606 0.344 RESID 21 (T): CA 58.530 58.530 59.606 -1.076 RESID 21 (T): CB 70.330 70.330 70.242 0.088 RESID 21 (T): H 8.250 8.250 8.165 0.085 RESID 22 (T): N 112.810 112.810 114.084 -1.274 RESID 22 (T): HA 4.880 4.880 4.557 0.323 RESID 22 (T): CA 59.730 59.730 60.404 -0.674 RESID 22 (T): CB 74.130 74.130 71.095 3.035 RESID 22 (T): H 8.660 8.660 7.880 0.780 RESID 23 (I): N 123.710 123.710 120.759 2.951 RESID 23 (I): HA 3.780 3.780 3.697 0.083 RESID 23 (I): CA 63.430 63.430 64.322 -0.892 RESID 23 (I): CB 38.630 38.630 38.000 0.630 RESID 23 (I): H 9.060 9.060 8.198 0.862 RESID 24 (H): N 119.510 119.510 113.531 5.979 RESID 24 (H): HA 4.440 4.440 4.502 -0.062 RESID 24 (H): CA 57.030 57.030 56.078 0.952 RESID 24 (H): CB 30.830 30.830 29.325 1.505 RESID 24 (H): H 7.040 7.040 7.611 -0.571 RESID 25 (D): N 116.810 116.810 118.346 -1.536 RESID 25 (D): HA 4.760 4.760 4.603 0.157 RESID 25 (D): CA 54.430 54.430 54.119 0.311 RESID 25 (D): CB 44.330 44.330 42.834 1.496 RESID 25 (D): H 7.250 7.250 7.680 -0.430 RESID 26 (I): N 123.210 123.210 121.947 1.263 RESID 26 (I): HA 3.930 3.930 3.833 0.097 RESID 26 (I): CA 63.030 63.030 62.443 0.587 RESID 26 (I): CB 37.930 37.930 38.543 -0.613 RESID 26 (I): H 7.750 7.750 7.725 0.025 RESID 27 (I): N 131.110 131.110 129.339 1.771 RESID 27 (I): HA 4.380 4.380 4.028 0.352 RESID 27 (I): CA 58.830 58.830 60.023 -1.192 RESID 27 (I): CB 37.630 37.630 36.483 1.147 RESID 27 (I): H 8.270 8.270 8.272 -0.002 RESID 28 (L): N 129.410 129.410 128.674 0.736 RESID 28 (L): HA 4.660 4.660 4.569 0.091 RESID 28 (L): CA 52.530 52.530 53.078 -0.548 RESID 28 (L): CB 48.330 48.330 45.562 2.768 RESID 28 (L): H 8.500 8.500 8.288 0.212 RESID 29 (E): N 121.910 121.910 120.995 0.915 RESID 29 (E): HA 4.680 4.680 4.826 -0.146 RESID 29 (E): CA 53.930 53.930 53.366 0.564 RESID 29 (E): CB 33.030 33.030 32.524 0.506 RESID 29 (E): H 8.860 8.860 8.223 0.637 RESID 30 (C): N 125.710 125.710 119.877 5.833 RESID 30 (C): HA 4.020 4.020 4.952 -0.932 RESID 30 (C): CA 58.230 58.230 59.608 -1.378 RESID 30 (C): CB 31.730 31.730 27.467 4.263 RESID 30 (C): H 8.270 8.270 8.586 -0.316 RESID 31 (V): N 132.310 132.310 127.924 4.386 RESID 31 (V): HA 3.100 3.100 2.863 0.237 RESID 31 (V): CA 64.230 64.230 64.829 -0.599 RESID 31 (V): CB 31.630 31.630 31.953 -0.323 RESID 31 (V): H 8.860 8.860 7.995 0.865 RESID 32 (Y): N 124.310 124.310 116.406 7.904 RESID 32 (Y): HA 4.440 4.440 4.611 -0.171 RESID 32 (Y): CA 61.030 61.030 59.762 1.268 RESID 32 (Y): CB 40.130 40.130 38.004 2.126 RESID 32 (Y): H 8.590 8.590 7.258 1.332 RESID 33 (C): N 119.810 119.810 115.104 4.706 RESID 33 (C): HA 4.840 4.840 4.606 0.234 RESID 33 (C): CA 59.430 59.430 58.484 0.946 RESID 33 (C): CB 32.230 32.230 28.083 4.147 RESID 33 (C): H 8.070 8.070 7.713 0.357 RESID 34 (K): N 119.910 119.910 116.132 3.778 RESID 34 (K): HA 4.190 4.190 3.954 0.236 RESID 34 (K): CA 57.830 57.830 57.134 0.696 RESID 34 (K): CB 29.330 29.330 29.613 -0.282 RESID 34 (K): H 7.860 7.860 7.923 -0.063 RESID 35 (Q): N 120.710 120.710 114.520 6.190 RESID 35 (Q): HA 4.360 4.360 4.494 -0.134 RESID 35 (Q): CA 55.430 55.430 54.157 1.273 RESID 35 (Q): CB 29.630 29.630 30.072 -0.442 RESID 35 (Q): H 8.270 8.270 7.738 0.532 RESID 36 (Q): N 123.710 123.710 122.576 1.134 RESID 36 (Q): HA 4.300 4.300 4.300 0.000 RESID 36 (Q): CA 56.730 56.730 56.141 0.589 RESID 36 (Q): CB 29.330 29.330 29.184 0.146 RESID 36 (Q): H 8.640 8.640 8.518 0.122 RESID 37 (L): N 131.310 131.310 125.266 6.044 RESID 37 (L): HA 4.110 4.110 4.308 -0.198 RESID 37 (L): CA 57.330 57.330 55.492 1.837 RESID 37 (L): CB 41.930 41.930 42.345 -0.415 RESID 37 (L): H 8.870 8.870 8.163 0.707 RESID 38 (L): N 126.310 126.310 124.905 1.405 RESID 38 (L): HA 4.310 4.310 4.315 -0.005 RESID 38 (L): CA 54.230 54.230 54.644 -0.414 RESID 38 (L): CB 43.130 43.130 43.233 -0.103 RESID 38 (L): H 9.850 9.850 9.529 0.321 RESID 39 (R): N 127.110 127.110 125.245 1.865 RESID 39 (R): HA 3.520 3.520 3.715 -0.195 RESID 39 (R): CA 57.830 57.830 59.527 -1.697 RESID 39 (R): CB 26.930 26.930 29.570 -2.640 RESID 39 (R): H 8.970 8.970 8.880 0.090 RESID 40 (R): N 115.810 115.810 117.679 -1.869 RESID 40 (R): HA 4.080 4.080 4.271 -0.191 RESID 40 (R): CA 59.130 59.130 58.979 0.151 RESID 40 (R): CB 29.330 29.330 29.357 -0.027 RESID 40 (R): H 8.610 8.610 8.585 0.025 RESID 41 (E): N 119.910 119.910 119.718 0.192 RESID 41 (E): HA 4.250 4.250 4.605 -0.355 RESID 41 (E): CA 59.030 59.030 58.929 0.101 RESID 41 (E): CB 30.330 30.330 29.517 0.813 RESID 41 (E): H 6.950 6.950 7.998 -1.048 RESID 42 (V): N 125.010 125.010 120.150 4.860 RESID 42 (V): HA 3.240 3.240 3.658 -0.418 RESID 42 (V): CA 67.630 67.630 66.330 1.300 RESID 42 (V): CB 31.330 31.330 31.329 0.001 RESID 42 (V): H 7.820 7.820 7.779 0.041 RESID 43 (Y): N 118.410 118.410 118.986 -0.576 RESID 43 (Y): HA 4.430 4.430 4.143 0.287 RESID 43 (Y): CA 58.830 58.830 60.804 -1.974 RESID 43 (Y): CB 36.730 36.730 37.201 -0.471 RESID 43 (Y): H 7.820 7.820 7.947 -0.127 RESID 44 (D): N 122.410 122.410 120.068 2.342 RESID 44 (D): HA 4.600 4.600 4.303 0.297 RESID 44 (D): CA 57.830 57.830 57.678 0.152 RESID 44 (D): CB 41.030 41.030 40.298 0.732 RESID 44 (D): H 8.540 8.540 7.905 0.635 RESID 45 (F): N 126.210 126.210 119.261 6.949 RESID 45 (F): HA 3.910 3.910 4.114 -0.204 RESID 45 (F): CA 62.630 62.630 61.827 0.803 RESID 45 (F): CB 39.330 39.330 39.124 0.206 RESID 45 (F): H 8.320 8.320 7.812 0.508 RESID 46 (A): N 119.110 119.110 118.108 1.002 RESID 46 (A): HA 4.520 4.520 4.366 0.154 RESID 46 (A): CA 54.230 54.230 53.447 0.783 RESID 46 (A): CB 18.730 18.730 18.804 -0.074 RESID 46 (A): H 7.740 7.740 7.717 0.023 RESID 47 (R): N 124.010 124.010 117.389 6.621 RESID 47 (R): HA 4.050 4.050 4.349 -0.299 RESID 47 (R): CA 59.630 59.630 56.654 2.976 RESID 47 (R): CB 30.430 30.430 30.265 0.165 RESID 47 (R): H 8.500 8.500 8.142 0.358 RESID 48 (R): N 119.110 119.110 118.610 0.500 RESID 48 (R): HA 4.010 4.010 4.584 -0.574 RESID 48 (R): CA 57.130 57.130 55.127 2.003 RESID 48 (R): CB 31.130 31.130 32.049 -0.919 RESID 48 (R): H 7.940 7.940 7.681 0.259 RESID 49 (D): N 120.910 120.910 118.020 2.890 RESID 49 (D): HA 4.420 4.420 4.661 -0.241 RESID 49 (D): CA 54.530 54.530 53.405 1.125 RESID 49 (D): CB 39.930 39.930 40.659 -0.729 RESID 49 (D): H 7.950 7.950 8.366 -0.416 RESID 50 (L): N 118.410 118.410 121.058 -2.648 RESID 50 (L): HA 4.150 4.150 4.203 -0.053 RESID 50 (L): CA 54.230 54.230 55.702 -1.472 RESID 50 (L): CB 41.130 41.130 41.947 -0.817 RESID 50 (L): H 6.640 6.640 7.222 -0.582 RESID 51 (C): N 117.410 117.410 116.689 0.721 RESID 51 (C): HA 4.930 4.930 5.187 -0.257 RESID 51 (C): CA 58.930 58.930 56.343 2.587 RESID 51 (C): CB 28.630 28.630 31.141 -2.511 RESID 51 (C): H 8.030 8.030 8.390 -0.360 RESID 52 (I): N 125.110 125.110 121.999 3.111 RESID 52 (I): HA 4.010 4.010 4.365 -0.355 RESID 52 (I): CA 59.630 59.630 62.161 -2.531 RESID 52 (I): CB 37.330 37.330 38.697 -1.367 RESID 52 (I): H 8.500 8.500 8.817 -0.317 RESID 53 (V): N 127.010 127.010 122.641 4.369 RESID 53 (V): HA 4.370 4.370 4.614 -0.244 RESID 53 (V): CA 60.630 60.630 60.721 -0.091 RESID 53 (V): CB 34.230 34.230 32.798 1.432 RESID 53 (V): H 8.130 8.130 8.155 -0.025 RESID 54 (Y): N 124.910 124.910 127.094 -2.184 RESID 54 (Y): HA 5.400 5.400 5.341 0.059 RESID 54 (Y): CA 57.330 57.330 57.178 0.152 RESID 54 (Y): CB 41.030 41.030 39.442 1.588 RESID 54 (Y): H 8.700 8.700 8.925 -0.225 RESID 55 (R): N 123.810 123.810 126.108 -2.298 RESID 55 (R): HA 4.640 4.640 4.356 0.284 RESID 55 (R): CA 55.430 55.430 55.985 -0.555 RESID 55 (R): CB 32.830 32.830 30.175 2.655 RESID 55 (R): H 8.870 8.870 8.579 0.291 RESID 56 (D): N 129.110 129.110 125.171 3.939 RESID 56 (D): HA 4.310 4.310 4.318 -0.008 RESID 56 (D): CA 55.830 55.830 56.643 -0.813 RESID 56 (D): CB 40.130 40.130 40.519 -0.389 RESID 56 (D): H 9.620 9.620 8.899 0.721 RESID 57 (G): N 104.510 104.510 107.265 -2.755 RESID 57 (G): CA 45.630 45.630 45.436 0.194 RESID 57 (G): H 8.720 8.720 8.532 0.188 RESID 58 (N): N 122.210 122.210 119.123 3.087 RESID 58 (N): HA 5.400 5.400 5.338 0.062 RESID 58 (N): CA 50.330 50.330 50.506 -0.176 RESID 58 (N): CB 40.430 40.430 41.452 -1.022 RESID 58 (N): H 8.120 8.120 7.964 0.156 RESID 59 (P): HA 3.790 3.790 3.653 0.137 RESID 59 (P): CA 62.030 62.030 62.474 -0.444 RESID 59 (P): CB 33.530 33.530 31.225 2.305 RESID 60 (Y): N 119.810 119.810 123.060 -3.250 RESID 60 (Y): HA 4.360 4.360 4.600 -0.240 RESID 60 (Y): CA 58.230 58.230 56.323 1.907 RESID 60 (Y): CB 43.430 43.430 42.482 0.948 RESID 60 (Y): H 8.590 8.590 7.726 0.864 RESID 61 (A): N 123.810 123.810 122.038 1.772 RESID 61 (A): HA 4.420 4.420 4.116 0.304 RESID 61 (A): CA 49.330 49.330 49.416 -0.086 RESID 61 (A): CB 20.330 20.330 20.629 -0.299 RESID 61 (A): H 8.010 8.010 8.750 -0.740 RESID 62 (V): N 120.510 120.510 117.979 2.531 RESID 62 (V): HA 5.500 5.500 4.258 1.242 RESID 62 (V): CA 61.230 61.230 61.627 -0.397 RESID 62 (V): CB 36.330 36.330 32.943 3.387 RESID 62 (V): H 6.380 6.380 8.391 -2.011 RESID 63 (C): N 130.310 130.310 125.563 4.747 RESID 63 (C): HA 4.560 4.560 4.333 0.227 RESID 63 (C): CA 58.430 58.430 58.826 -0.396 RESID 63 (C): CB 31.130 31.130 29.293 1.837 RESID 63 (C): H 9.430 9.430 8.137 1.293 RESID 64 (D): N 121.110 121.110 121.557 -0.447 RESID 64 (D): HA 4.410 4.410 4.251 0.159 RESID 64 (D): CA 58.230 58.230 58.049 0.181 RESID 64 (D): CB 42.330 42.330 41.107 1.223 RESID 64 (D): H 9.120 9.120 8.596 0.524 RESID 65 (K): N 122.110 122.110 119.240 2.870 RESID 65 (K): HA 4.010 4.010 3.772 0.238 RESID 65 (K): CA 60.130 60.130 58.921 1.209 RESID 65 (K): CB 32.830 32.830 32.288 0.543 RESID 65 (K): H 8.330 8.330 7.803 0.527 RESID 66 (C): N 125.610 125.610 118.243 7.367 RESID 66 (C): HA 4.110 4.110 4.340 -0.230 RESID 66 (C): CA 63.530 63.530 61.937 1.593 RESID 66 (C): CB 30.730 30.730 26.278 4.452 RESID 66 (C): H 8.700 8.700 7.508 1.192 RESID 67 (L): N 125.310 125.310 120.755 4.555 RESID 67 (L): HA 4.000 4.000 4.073 -0.073 RESID 67 (L): CA 58.530 58.530 58.061 0.469 RESID 67 (L): CB 42.130 42.130 41.342 0.789 RESID 67 (L): H 8.470 8.470 8.569 -0.099 RESID 68 (K): N 119.010 119.010 118.305 0.705 RESID 68 (K): HA 3.980 3.980 4.166 -0.186 RESID 68 (K): CA 58.830 58.830 58.627 0.203 RESID 68 (K): CB 32.130 32.130 31.922 0.208 RESID 68 (K): H 7.810 7.810 7.310 0.500 RESID 69 (F): N 121.710 121.710 117.815 3.895 RESID 69 (F): HA 4.280 4.280 4.246 0.034 RESID 69 (F): CA 59.930 59.930 59.829 0.101 RESID 69 (F): CB 39.430 39.430 38.438 0.992 RESID 69 (F): H 7.810 7.810 7.359 0.451 RESID 70 (Y): N 120.110 120.110 115.904 4.206 RESID 70 (Y): HA 4.320 4.320 4.590 -0.270 RESID 70 (Y): CA 60.330 60.330 59.660 0.670 RESID 70 (Y): CB 40.430 40.430 39.351 1.079 RESID 70 (Y): H 8.280 8.280 8.665 -0.385 RESID 71 (S): N 117.210 117.210 112.785 4.425 RESID 71 (S): HA 4.320 4.320 3.990 0.330 RESID 71 (S): CA 60.130 60.130 61.388 -1.258 RESID 71 (S): CB 63.630 63.630 62.165 1.465 RESID 71 (S): H 7.870 7.870 8.839 -0.969 RESID 72 (K): N 122.810 122.810 122.838 -0.028 RESID 72 (K): HA 4.270 4.270 4.203 0.067 RESID 72 (K): CA 56.930 56.930 57.147 -0.217 RESID 72 (K): CB 32.630 32.630 33.067 -0.437 RESID 72 (K): H 7.800 7.800 7.953 -0.153 RESID 73 (I): N 121.610 121.610 120.640 0.970 RESID 73 (I): HA 4.110 4.110 4.176 -0.066 RESID 73 (I): CA 61.830 61.830 62.169 -0.339 RESID 73 (I): CB 38.630 38.630 36.810 1.820 RESID 73 (I): H 7.750 7.750 7.476 0.274 RESID 74 (S): N 120.410 120.410 121.494 -1.084 RESID 74 (S): HA 4.300 4.300 4.889 -0.589 RESID 74 (S): CA 59.330 59.330 58.912 0.418 RESID 74 (S): CB 63.830 63.830 64.869 -1.039 RESID 74 (S): H 8.130 8.130 8.218 -0.088 RESID 75 (E): N 123.810 123.810 122.223 1.587 RESID 75 (E): HA 4.190 4.190 4.252 -0.062 RESID 75 (E): CA 57.330 57.330 57.676 -0.346 RESID 75 (E): CB 30.130 30.130 30.153 -0.023 RESID 75 (E): H 8.270 8.270 8.852 -0.582 RESID 76 (Y): N 122.410 122.410 119.992 2.418 RESID 76 (Y): HA 4.460 4.460 4.533 -0.073 RESID 76 (Y): CA 58.130 58.130 58.384 -0.254 RESID 76 (Y): CB 38.630 38.630 38.969 -0.340 RESID 76 (Y): H 7.980 7.980 8.084 -0.104 RESID 77 (R): N 124.710 124.710 127.329 -2.619 RESID 77 (R): HA 4.200 4.200 4.581 -0.381 RESID 77 (R): CA 56.030 56.030 55.184 0.846 RESID 77 (R): CB 31.030 31.030 32.293 -1.263 RESID 77 (R): H 7.880 7.880 8.277 -0.397 RESID 78 (H): N 122.110 122.110 120.379 1.731 RESID 78 (H): HA 4.510 4.510 4.641 -0.131 RESID 78 (H): CA 56.330 56.330 55.328 1.002 RESID 78 (H): CB 30.830 30.830 27.714 3.116 RESID 78 (H): H 8.120 8.120 8.498 -0.378 RESID 79 (Y): N 123.610 123.610 122.570 1.040 RESID 79 (Y): HA 4.590 4.590 4.523 0.067 RESID 79 (Y): CA 57.830 57.830 57.396 0.434 RESID 79 (Y): CB 39.130 39.130 39.915 -0.785 RESID 79 (Y): H 7.970 7.970 8.010 -0.040 N HA C CA CB H RESID 1 (M): -2.900 -0.678 ----- 2.014 0.164 0.414 RESID 2 (F): -3.706 -0.107 ----- 1.899 -1.627 -0.176 RESID 3 (Q): -1.973 -0.352 ----- 2.867 -1.256 -0.161 RESID 4 (D): 6.893 0.179 ----- 0.097 0.963 0.075 RESID 5 (P): ----- -0.115 ----- 0.266 0.228 ----- RESID 6 (Q): 0.231 0.154 ----- 1.391 3.615 0.558 RESID 7 (E): 0.414 0.459 ----- -2.679 0.490 -0.504 RESID 8 (R): 8.627 0.165 ----- -1.545 0.737 0.021 RESID 9 (P): ----- -0.391 ----- 0.765 -0.290 ----- RESID 10 (R): 7.242 -0.086 ----- 0.416 0.803 -0.080 RESID 11 (K): -1.108 0.241 ----- -1.123 0.575 0.097 RESID 12 (L): -0.964 0.029 ----- 0.484 0.608 1.037 RESID 13 (P): ----- -0.056 ----- 1.620 -0.308 ----- RESID 14 (Q): 0.576 0.024 ----- 0.296 0.449 -1.382 RESID 15 (L): 1.879 -0.167 ----- 0.446 0.346 -0.176 RESID 16 (C): -0.047 -0.221 ----- 1.170 0.386 -0.123 RESID 17 (T): 0.760 0.058 ----- -0.265 0.141 -0.244 RESID 18 (E): 4.354 -0.071 ----- 0.600 0.031 0.360 RESID 19 (L): 2.252 0.077 ----- -0.398 0.405 -0.027 RESID 20 (Q): 2.587 -0.074 ----- -0.341 0.034 -0.051 RESID 21 (T): 4.560 0.344 ----- -1.076 0.088 0.085 RESID 22 (T): -1.274 0.323 ----- -0.674 3.035 0.780 RESID 23 (I): 2.951 0.083 ----- -0.892 0.630 0.862 RESID 24 (H): 5.979 -0.062 ----- 0.952 1.505 -0.571 RESID 25 (D): -1.536 0.157 ----- 0.311 1.496 -0.430 RESID 26 (I): 1.263 0.097 ----- 0.587 -0.613 0.025 RESID 27 (I): 1.771 0.352 ----- -1.192 1.147 -0.002 RESID 28 (L): 0.736 0.091 ----- -0.548 2.768 0.212 RESID 29 (E): 0.915 -0.146 ----- 0.564 0.506 0.637 RESID 30 (C): 5.833 -0.932 ----- -1.378 4.263 -0.316 RESID 31 (V): 4.386 0.237 ----- -0.599 -0.323 0.865 RESID 32 (Y): 7.904 -0.171 ----- 1.268 2.126 1.332 RESID 33 (C): 4.706 0.234 ----- 0.946 4.147 0.357 RESID 34 (K): 3.778 0.236 ----- 0.696 -0.282 -0.063 RESID 35 (Q): 6.190 -0.134 ----- 1.273 -0.442 0.532 RESID 36 (Q): 1.134 0.000 ----- 0.589 0.146 0.122 RESID 37 (L): 6.044 -0.198 ----- 1.837 -0.415 0.707 RESID 38 (L): 1.405 -0.005 ----- -0.414 -0.103 0.321 RESID 39 (R): 1.865 -0.195 ----- -1.697 -2.640 0.090 RESID 40 (R): -1.869 -0.191 ----- 0.151 -0.027 0.025 RESID 41 (E): 0.192 -0.355 ----- 0.101 0.813 -1.048 RESID 42 (V): 4.860 -0.418 ----- 1.300 0.001 0.041 RESID 43 (Y): -0.576 0.287 ----- -1.974 -0.471 -0.127 RESID 44 (D): 2.342 0.297 ----- 0.152 0.732 0.635 RESID 45 (F): 6.949 -0.204 ----- 0.803 0.206 0.508 RESID 46 (A): 1.002 0.154 ----- 0.783 -0.074 0.023 RESID 47 (R): 6.621 -0.299 ----- 2.976 0.165 0.358 RESID 48 (R): 0.500 -0.574 ----- 2.003 -0.919 0.259 RESID 49 (D): 2.890 -0.241 ----- 1.125 -0.729 -0.416 RESID 50 (L): -2.648 -0.053 ----- -1.472 -0.817 -0.582 RESID 51 (C): 0.721 -0.257 ----- 2.587 -2.511 -0.360 RESID 52 (I): 3.111 -0.355 ----- -2.531 -1.367 -0.317 RESID 53 (V): 4.369 -0.244 ----- -0.091 1.432 -0.025 RESID 54 (Y): -2.184 0.059 ----- 0.152 1.588 -0.225 RESID 55 (R): -2.298 0.284 ----- -0.555 2.655 0.291 RESID 56 (D): 3.939 -0.008 ----- -0.813 -0.389 0.721 RESID 57 (G): -2.755 ----- ----- 0.194 ----- 0.188 RESID 58 (N): 3.087 0.062 ----- -0.176 -1.022 0.156 RESID 59 (P): ----- 0.137 ----- -0.444 2.305 ----- RESID 60 (Y): -3.250 -0.240 ----- 1.907 0.948 0.864 RESID 61 (A): 1.772 0.304 ----- -0.086 -0.299 -0.740 RESID 62 (V): 2.531 1.242 ----- -0.397 3.387 -2.011 RESID 63 (C): 4.747 0.227 ----- -0.396 1.837 1.293 RESID 64 (D): -0.447 0.159 ----- 0.181 1.223 0.524 RESID 65 (K): 2.870 0.238 ----- 1.209 0.543 0.527 RESID 66 (C): 7.367 -0.230 ----- 1.593 4.452 1.192 RESID 67 (L): 4.555 -0.073 ----- 0.469 0.789 -0.099 RESID 68 (K): 0.705 -0.186 ----- 0.203 0.208 0.500 RESID 69 (F): 3.895 0.034 ----- 0.101 0.992 0.451 RESID 70 (Y): 4.206 -0.270 ----- 0.670 1.079 -0.385 RESID 71 (S): 4.425 0.330 ----- -1.258 1.465 -0.969 RESID 72 (K): -0.028 0.067 ----- -0.217 -0.437 -0.153 RESID 73 (I): 0.970 -0.066 ----- -0.339 1.820 0.274 RESID 74 (S): -1.084 -0.589 ----- 0.418 -1.039 -0.088 RESID 75 (E): 1.587 -0.062 ----- -0.346 -0.023 -0.582 RESID 76 (Y): 2.418 -0.073 ----- -0.254 -0.340 -0.104 RESID 77 (R): -2.619 -0.381 ----- 0.846 -1.263 -0.397 RESID 78 (H): 1.731 -0.131 ----- 1.002 3.116 -0.378 RESID 79 (Y): 1.040 0.067 ----- 0.434 -0.785 -0.040 DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 75 Average Difference: -1.992 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 81 Average Difference: 0.033 +/- 0.297 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: 1.142 ppm Count: 80 Average Difference: -0.231 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 79 Average Difference: -0.556 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 75 Average Difference: -0.066 +/- 0.574 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 3.614 0.676 RESID 0 (A): CA 52.530 52.530 53.579 -1.049 RESID 0 (A): CB 19.730 19.730 18.083 1.647 RESID 1 (M): N 122.210 122.210 121.202 1.008 RESID 1 (M): HA 4.300 4.300 4.543 -0.243 RESID 1 (M): CA 56.030 56.030 54.255 1.775 RESID 1 (M): CB 33.430 33.430 30.533 2.897 RESID 1 (M): H 8.370 8.370 7.744 0.626 RESID 2 (F): N 122.310 122.310 127.763 -5.453 RESID 2 (F): HA 4.630 4.630 4.796 -0.166 RESID 2 (F): CA 57.330 57.330 55.329 2.001 RESID 2 (F): CB 39.430 39.430 40.403 -0.973 RESID 2 (F): H 8.370 8.370 8.224 0.146 RESID 3 (Q): N 123.510 123.510 125.218 -1.708 RESID 3 (Q): HA 4.180 4.180 4.408 -0.228 RESID 3 (Q): CA 56.130 56.130 54.842 1.288 RESID 3 (Q): CB 29.930 29.930 30.840 -0.910 RESID 3 (Q): H 8.260 8.260 8.690 -0.430 RESID 4 (D): N 125.010 125.010 124.001 1.009 RESID 4 (D): HA 4.790 4.790 4.525 0.265 RESID 4 (D): CA 51.930 51.930 53.033 -1.103 RESID 4 (D): CB 41.730 41.730 40.196 1.534 RESID 4 (D): H 8.420 8.420 8.371 0.049 RESID 5 (P): HA 4.120 4.120 4.204 -0.084 RESID 5 (P): CA 64.030 64.030 63.734 0.296 RESID 5 (P): CB 32.330 32.330 31.662 0.668 RESID 6 (Q): N 119.710 119.710 116.511 3.199 RESID 6 (Q): HA 4.160 4.160 3.786 0.374 RESID 6 (Q): CA 56.630 56.630 56.394 0.236 RESID 6 (Q): CB 29.330 29.330 26.088 3.242 RESID 6 (Q): H 8.430 8.430 8.351 0.079 RESID 7 (E): N 122.110 122.110 122.079 0.031 RESID 7 (E): HA 4.200 4.200 3.995 0.205 RESID 7 (E): CA 56.030 56.030 57.554 -1.524 RESID 7 (E): CB 30.530 30.530 29.992 0.538 RESID 7 (E): H 7.940 7.940 8.589 -0.649 RESID 8 (R): N 123.410 123.410 115.116 8.294 RESID 8 (R): HA 4.400 4.400 4.227 0.173 RESID 8 (R): CA 54.130 54.130 56.220 -2.090 RESID 8 (R): CB 29.330 29.330 28.247 1.083 RESID 8 (R): H 7.660 7.660 8.167 -0.507 RESID 9 (P): HA 4.350 4.350 4.702 -0.352 RESID 9 (P): CA 63.530 63.530 62.713 0.817 RESID 9 (P): CB 32.630 32.630 33.057 -0.427 RESID 10 (R): N 123.810 123.810 117.106 6.704 RESID 10 (R): HA 4.670 4.670 4.734 -0.064 RESID 10 (R): CA 56.830 56.830 56.483 0.347 RESID 10 (R): CB 32.530 32.530 31.714 0.816 RESID 10 (R): H 8.710 8.710 8.853 -0.143 RESID 11 (K): N 118.410 118.410 119.804 -1.394 RESID 11 (K): HA 5.050 5.050 4.808 0.242 RESID 11 (K): CA 53.330 53.330 55.013 -1.683 RESID 11 (K): CB 35.430 35.430 32.668 2.762 RESID 11 (K): H 7.800 7.800 7.864 -0.064 RESID 12 (L): N 125.010 125.010 126.697 -1.687 RESID 12 (L): HA 4.170 4.170 4.229 -0.059 RESID 12 (L): CA 59.730 59.730 59.280 0.450 RESID 12 (L): CB 40.530 40.530 40.153 0.377 RESID 12 (L): H 10.210 10.210 9.209 1.001 RESID 13 (P): HA 4.220 4.220 4.212 0.008 RESID 13 (P): CA 67.230 67.230 65.708 1.522 RESID 13 (P): CB 30.730 30.730 31.037 -0.307 RESID 14 (Q): N 117.810 117.810 118.161 -0.351 RESID 14 (Q): HA 4.190 4.190 4.142 0.048 RESID 14 (Q): CA 59.030 59.030 59.096 -0.066 RESID 14 (Q): CB 28.630 28.630 28.299 0.331 RESID 14 (Q): H 7.110 7.110 8.345 -1.235 RESID 15 (L): N 124.710 124.710 121.855 2.855 RESID 15 (L): HA 4.010 4.010 4.135 -0.125 RESID 15 (L): CA 58.330 58.330 57.952 0.378 RESID 15 (L): CB 42.030 42.030 41.617 0.413 RESID 15 (L): H 8.010 8.010 7.896 0.114 RESID 16 (C): N 117.210 117.210 117.168 0.042 RESID 16 (C): HA 3.750 3.750 3.976 -0.226 RESID 16 (C): CA 64.730 64.730 63.965 0.766 RESID 16 (C): CB 26.230 26.230 26.026 0.204 RESID 16 (C): H 8.380 8.380 8.453 -0.073 RESID 17 (T): N 117.810 117.810 116.282 1.528 RESID 17 (T): HA 4.000 4.000 4.037 -0.037 RESID 17 (T): CA 66.830 66.830 66.896 -0.066 RESID 17 (T): CB 68.830 68.830 68.446 0.384 RESID 17 (T): H 7.720 7.720 7.911 -0.191 RESID 18 (E): N 125.410 125.410 121.291 4.119 RESID 18 (E): HA 4.070 4.070 4.239 -0.169 RESID 18 (E): CA 59.730 59.730 58.833 0.897 RESID 18 (E): CB 29.730 29.730 29.472 0.258 RESID 18 (E): H 8.010 8.010 7.728 0.282 RESID 19 (L): N 118.810 118.810 117.100 1.710 RESID 19 (L): HA 4.300 4.300 4.307 -0.007 RESID 19 (L): CA 54.830 54.830 55.171 -0.341 RESID 19 (L): CB 42.330 42.330 41.683 0.647 RESID 19 (L): H 8.010 8.010 8.016 -0.006 RESID 20 (Q): N 118.310 118.310 115.019 3.291 RESID 20 (Q): HA 3.950 3.950 4.050 -0.100 RESID 20 (Q): CA 56.730 56.730 57.057 -0.327 RESID 20 (Q): CB 26.130 26.130 26.556 -0.426 RESID 20 (Q): H 7.860 7.860 7.779 0.081 RESID 21 (T): N 115.910 115.910 112.563 3.347 RESID 21 (T): HA 4.950 4.950 4.507 0.443 RESID 21 (T): CA 58.530 58.530 60.215 -1.685 RESID 21 (T): CB 70.330 70.330 70.913 -0.583 RESID 21 (T): H 8.250 8.250 8.488 -0.238 RESID 22 (T): N 112.810 112.810 114.610 -1.800 RESID 22 (T): HA 4.880 4.880 4.638 0.242 RESID 22 (T): CA 59.730 59.730 60.277 -0.547 RESID 22 (T): CB 74.130 74.130 71.237 2.892 RESID 22 (T): H 8.660 8.660 7.940 0.720 RESID 23 (I): N 123.710 123.710 120.203 3.507 RESID 23 (I): HA 3.780 3.780 3.755 0.025 RESID 23 (I): CA 63.430 63.430 64.402 -0.972 RESID 23 (I): CB 38.630 38.630 37.882 0.748 RESID 23 (I): H 9.060 9.060 8.276 0.784 RESID 24 (H): N 119.510 119.510 113.029 6.481 RESID 24 (H): HA 4.440 4.440 4.691 -0.251 RESID 24 (H): CA 57.030 57.030 55.331 1.699 RESID 24 (H): CB 30.830 30.830 29.281 1.549 RESID 24 (H): H 7.040 7.040 7.573 -0.533 RESID 25 (D): N 116.810 116.810 117.705 -0.895 RESID 25 (D): HA 4.760 4.760 4.645 0.115 RESID 25 (D): CA 54.430 54.430 54.233 0.196 RESID 25 (D): CB 44.330 44.330 43.395 0.935 RESID 25 (D): H 7.250 7.250 7.541 -0.291 RESID 26 (I): N 123.210 123.210 121.439 1.771 RESID 26 (I): HA 3.930 3.930 3.919 0.011 RESID 26 (I): CA 63.030 63.030 62.420 0.610 RESID 26 (I): CB 37.930 37.930 38.886 -0.956 RESID 26 (I): H 7.750 7.750 7.730 0.020 RESID 27 (I): N 131.110 131.110 129.160 1.950 RESID 27 (I): HA 4.380 4.380 4.117 0.263 RESID 27 (I): CA 58.830 58.830 60.069 -1.239 RESID 27 (I): CB 37.630 37.630 36.399 1.231 RESID 27 (I): H 8.270 8.270 8.384 -0.114 RESID 28 (L): N 129.410 129.410 128.735 0.675 RESID 28 (L): HA 4.660 4.660 4.664 -0.004 RESID 28 (L): CA 52.530 52.530 53.176 -0.646 RESID 28 (L): CB 48.330 48.330 45.659 2.671 RESID 28 (L): H 8.500 8.500 8.219 0.281 RESID 29 (E): N 121.910 121.910 120.864 1.046 RESID 29 (E): HA 4.680 4.680 4.915 -0.235 RESID 29 (E): CA 53.930 53.930 53.357 0.573 RESID 29 (E): CB 33.030 33.030 32.484 0.546 RESID 29 (E): H 8.860 8.860 8.275 0.585 RESID 30 (C): N 125.710 125.710 118.830 6.880 RESID 30 (C): HA 4.020 4.020 4.828 -0.808 RESID 30 (C): CA 58.230 58.230 60.932 -2.702 RESID 30 (C): CB 31.730 31.730 26.382 5.348 RESID 30 (C): H 8.270 8.270 8.720 -0.450 RESID 31 (V): N 132.310 132.310 124.400 7.910 RESID 31 (V): HA 3.100 3.100 3.130 -0.030 RESID 31 (V): CA 64.230 64.230 64.578 -0.348 RESID 31 (V): CB 31.630 31.630 31.692 -0.062 RESID 31 (V): H 8.860 8.860 7.866 0.994 RESID 32 (Y): N 124.310 124.310 118.136 6.174 RESID 32 (Y): HA 4.440 4.440 4.516 -0.075 RESID 32 (Y): CA 61.030 61.030 60.359 0.670 RESID 32 (Y): CB 40.130 40.130 38.446 1.684 RESID 32 (Y): H 8.590 8.590 7.494 1.096 RESID 33 (C): N 119.810 119.810 116.106 3.704 RESID 33 (C): HA 4.840 4.840 4.635 0.205 RESID 33 (C): CA 59.430 59.430 59.797 -0.367 RESID 33 (C): CB 32.230 32.230 27.969 4.261 RESID 33 (C): H 8.070 8.070 8.465 -0.395 RESID 34 (K): N 119.910 119.910 116.667 3.243 RESID 34 (K): HA 4.190 4.190 4.044 0.146 RESID 34 (K): CA 57.830 57.830 57.194 0.636 RESID 34 (K): CB 29.330 29.330 29.921 -0.591 RESID 34 (K): H 7.860 7.860 7.992 -0.132 RESID 35 (Q): N 120.710 120.710 114.929 5.781 RESID 35 (Q): HA 4.360 4.360 4.628 -0.268 RESID 35 (Q): CA 55.430 55.430 54.050 1.380 RESID 35 (Q): CB 29.630 29.630 30.559 -0.929 RESID 35 (Q): H 8.270 8.270 7.945 0.325 RESID 36 (Q): N 123.710 123.710 122.809 0.901 RESID 36 (Q): HA 4.300 4.300 4.248 0.052 RESID 36 (Q): CA 56.730 56.730 56.498 0.232 RESID 36 (Q): CB 29.330 29.330 29.147 0.183 RESID 36 (Q): H 8.640 8.640 8.544 0.096 RESID 37 (L): N 131.310 131.310 126.134 5.176 RESID 37 (L): HA 4.110 4.110 4.158 -0.048 RESID 37 (L): CA 57.330 57.330 55.502 1.828 RESID 37 (L): CB 41.930 41.930 42.589 -0.659 RESID 37 (L): H 8.870 8.870 7.764 1.106 RESID 38 (L): N 126.310 126.310 124.026 2.284 RESID 38 (L): HA 4.310 4.310 4.337 -0.027 RESID 38 (L): CA 54.230 54.230 54.697 -0.467 RESID 38 (L): CB 43.130 43.130 42.864 0.266 RESID 38 (L): H 9.850 9.850 8.421 1.429 RESID 39 (R): N 127.110 127.110 125.357 1.753 RESID 39 (R): HA 3.520 3.520 3.691 -0.171 RESID 39 (R): CA 57.830 57.830 59.450 -1.621 RESID 39 (R): CB 26.930 26.930 29.804 -2.874 RESID 39 (R): H 8.970 8.970 8.874 0.096 RESID 40 (R): N 115.810 115.810 117.156 -1.346 RESID 40 (R): HA 4.080 4.080 4.149 -0.069 RESID 40 (R): CA 59.130 59.130 59.662 -0.532 RESID 40 (R): CB 29.330 29.330 29.723 -0.393 RESID 40 (R): H 8.610 8.610 8.452 0.158 RESID 41 (E): N 119.910 119.910 120.197 -0.287 RESID 41 (E): HA 4.250 4.250 4.468 -0.218 RESID 41 (E): CA 59.030 59.030 58.786 0.244 RESID 41 (E): CB 30.330 30.330 28.889 1.442 RESID 41 (E): H 6.950 6.950 7.763 -0.813 RESID 42 (V): N 125.010 125.010 120.000 5.010 RESID 42 (V): HA 3.240 3.240 3.589 -0.349 RESID 42 (V): CA 67.630 67.630 66.275 1.355 RESID 42 (V): CB 31.330 31.330 31.498 -0.168 RESID 42 (V): H 7.820 7.820 8.138 -0.318 RESID 43 (Y): N 118.410 118.410 119.000 -0.590 RESID 43 (Y): HA 4.430 4.430 4.194 0.236 RESID 43 (Y): CA 58.830 58.830 59.291 -0.461 RESID 43 (Y): CB 36.730 36.730 37.148 -0.418 RESID 43 (Y): H 7.820 7.820 7.846 -0.026 RESID 44 (D): N 122.410 122.410 120.193 2.217 RESID 44 (D): HA 4.600 4.600 4.343 0.257 RESID 44 (D): CA 57.830 57.830 57.737 0.093 RESID 44 (D): CB 41.030 41.030 40.263 0.767 RESID 44 (D): H 8.540 8.540 8.264 0.276 RESID 45 (F): N 126.210 126.210 119.660 6.550 RESID 45 (F): HA 3.910 3.910 4.074 -0.164 RESID 45 (F): CA 62.630 62.630 62.240 0.390 RESID 45 (F): CB 39.330 39.330 39.137 0.193 RESID 45 (F): H 8.320 8.320 7.943 0.377 RESID 46 (A): N 119.110 119.110 119.103 0.007 RESID 46 (A): HA 4.520 4.520 4.341 0.179 RESID 46 (A): CA 54.230 54.230 53.803 0.427 RESID 46 (A): CB 18.730 18.730 18.709 0.021 RESID 46 (A): H 7.740 7.740 7.772 -0.032 RESID 47 (R): N 124.010 124.010 117.987 6.023 RESID 47 (R): HA 4.050 4.050 4.295 -0.245 RESID 47 (R): CA 59.630 59.630 57.441 2.189 RESID 47 (R): CB 30.430 30.430 30.537 -0.107 RESID 47 (R): H 8.500 8.500 8.374 0.126 RESID 48 (R): N 119.110 119.110 117.009 2.101 RESID 48 (R): HA 4.010 4.010 4.597 -0.587 RESID 48 (R): CA 57.130 57.130 54.532 2.598 RESID 48 (R): CB 31.130 31.130 32.767 -1.637 RESID 48 (R): H 7.940 7.940 8.005 -0.065 RESID 49 (D): N 120.910 120.910 119.342 1.568 RESID 49 (D): HA 4.420 4.420 4.955 -0.535 RESID 49 (D): CA 54.530 54.530 53.821 0.709 RESID 49 (D): CB 39.930 39.930 40.978 -1.048 RESID 49 (D): H 7.950 7.950 8.505 -0.555 RESID 50 (L): N 118.410 118.410 122.172 -3.762 RESID 50 (L): HA 4.150 4.150 4.388 -0.238 RESID 50 (L): CA 54.230 54.230 54.267 -0.037 RESID 50 (L): CB 41.130 41.130 41.168 -0.038 RESID 50 (L): H 6.640 6.640 7.842 -1.202 RESID 51 (C): N 117.410 117.410 116.037 1.373 RESID 51 (C): HA 4.930 4.930 4.374 0.556 RESID 51 (C): CA 58.930 58.930 59.029 -0.099 RESID 51 (C): CB 28.630 28.630 26.061 2.569 RESID 51 (C): H 8.030 8.030 7.637 0.393 RESID 52 (I): N 125.110 125.110 124.254 0.856 RESID 52 (I): HA 4.010 4.010 4.385 -0.375 RESID 52 (I): CA 59.630 59.630 62.473 -2.843 RESID 52 (I): CB 37.330 37.330 38.741 -1.411 RESID 52 (I): H 8.500 8.500 8.378 0.122 RESID 53 (V): N 127.010 127.010 124.139 2.871 RESID 53 (V): HA 4.370 4.370 4.567 -0.197 RESID 53 (V): CA 60.630 60.630 60.328 0.302 RESID 53 (V): CB 34.230 34.230 33.203 1.027 RESID 53 (V): H 8.130 8.130 8.274 -0.144 RESID 54 (Y): N 124.910 124.910 126.425 -1.515 RESID 54 (Y): HA 5.400 5.400 5.248 0.152 RESID 54 (Y): CA 57.330 57.330 57.701 -0.371 RESID 54 (Y): CB 41.030 41.030 39.816 1.214 RESID 54 (Y): H 8.700 8.700 8.643 0.057 RESID 55 (R): N 123.810 123.810 125.298 -1.488 RESID 55 (R): HA 4.640 4.640 4.470 0.170 RESID 55 (R): CA 55.430 55.430 55.377 0.054 RESID 55 (R): CB 32.830 32.830 30.709 2.121 RESID 55 (R): H 8.870 8.870 8.406 0.464 RESID 56 (D): N 129.110 129.110 125.546 3.564 RESID 56 (D): HA 4.310 4.310 4.318 -0.008 RESID 56 (D): CA 55.830 55.830 56.228 -0.398 RESID 56 (D): CB 40.130 40.130 40.274 -0.144 RESID 56 (D): H 9.620 9.620 8.934 0.686 RESID 57 (G): N 104.510 104.510 106.949 -2.439 RESID 57 (G): CA 45.630 45.630 45.269 0.361 RESID 57 (G): H 8.720 8.720 8.381 0.339 RESID 58 (N): N 122.210 122.210 119.549 2.661 RESID 58 (N): HA 5.400 5.400 5.303 0.097 RESID 58 (N): CA 50.330 50.330 51.054 -0.724 RESID 58 (N): CB 40.430 40.430 40.744 -0.314 RESID 58 (N): H 8.120 8.120 7.989 0.131 RESID 59 (P): HA 3.790 3.790 3.556 0.234 RESID 59 (P): CA 62.030 62.030 62.352 -0.322 RESID 59 (P): CB 33.530 33.530 31.301 2.229 RESID 60 (Y): N 119.810 119.810 122.596 -2.786 RESID 60 (Y): HA 4.360 4.360 4.589 -0.229 RESID 60 (Y): CA 58.230 58.230 56.359 1.871 RESID 60 (Y): CB 43.430 43.430 42.518 0.912 RESID 60 (Y): H 8.590 8.590 7.601 0.989 RESID 61 (A): N 123.810 123.810 121.182 2.628 RESID 61 (A): HA 4.420 4.420 4.236 0.184 RESID 61 (A): CA 49.330 49.330 49.409 -0.079 RESID 61 (A): CB 20.330 20.330 21.050 -0.720 RESID 61 (A): H 8.010 8.010 8.988 -0.978 RESID 62 (V): N 120.510 120.510 117.428 3.082 RESID 62 (V): HA 5.500 5.500 4.410 1.090 RESID 62 (V): CA 61.230 61.230 61.435 -0.205 RESID 62 (V): CB 36.330 36.330 33.614 2.716 RESID 62 (V): H 6.380 6.380 8.542 -2.162 RESID 63 (C): N 130.310 130.310 123.419 6.891 RESID 63 (C): HA 4.560 4.560 4.503 0.057 RESID 63 (C): CA 58.430 58.430 57.975 0.455 RESID 63 (C): CB 31.130 31.130 29.781 1.349 RESID 63 (C): H 9.430 9.430 8.347 1.083 RESID 64 (D): N 121.110 121.110 120.624 0.486 RESID 64 (D): HA 4.410 4.410 4.252 0.158 RESID 64 (D): CA 58.230 58.230 58.077 0.153 RESID 64 (D): CB 42.330 42.330 40.801 1.529 RESID 64 (D): H 9.120 9.120 8.916 0.204 RESID 65 (K): N 122.110 122.110 119.631 2.479 RESID 65 (K): HA 4.010 4.010 3.834 0.176 RESID 65 (K): CA 60.130 60.130 58.751 1.379 RESID 65 (K): CB 32.830 32.830 32.237 0.593 RESID 65 (K): H 8.330 8.330 7.510 0.820 RESID 66 (C): N 125.610 125.610 119.223 6.387 RESID 66 (C): HA 4.110 4.110 4.150 -0.040 RESID 66 (C): CA 63.530 63.530 62.920 0.610 RESID 66 (C): CB 30.730 30.730 26.165 4.565 RESID 66 (C): H 8.700 8.700 7.704 0.996 RESID 67 (L): N 125.310 125.310 120.106 5.204 RESID 67 (L): HA 4.000 4.000 3.994 0.006 RESID 67 (L): CA 58.530 58.530 58.530 -0.000 RESID 67 (L): CB 42.130 42.130 41.738 0.392 RESID 67 (L): H 8.470 8.470 8.675 -0.205 RESID 68 (K): N 119.010 119.010 118.123 0.887 RESID 68 (K): HA 3.980 3.980 4.211 -0.231 RESID 68 (K): CA 58.830 58.830 58.364 0.466 RESID 68 (K): CB 32.130 32.130 32.058 0.072 RESID 68 (K): H 7.810 7.810 7.314 0.496 RESID 69 (F): N 121.710 121.710 119.734 1.976 RESID 69 (F): HA 4.280 4.280 4.050 0.230 RESID 69 (F): CA 59.930 59.930 59.150 0.780 RESID 69 (F): CB 39.430 39.430 38.682 0.748 RESID 69 (F): H 7.810 7.810 7.366 0.444 RESID 70 (Y): N 120.110 120.110 117.620 2.490 RESID 70 (Y): HA 4.320 4.320 4.757 -0.437 RESID 70 (Y): CA 60.330 60.330 56.711 3.619 RESID 70 (Y): CB 40.430 40.430 36.608 3.822 RESID 70 (Y): H 8.280 8.280 8.918 -0.638 RESID 71 (S): N 117.210 117.210 117.608 -0.398 RESID 71 (S): HA 4.320 4.320 4.518 -0.198 RESID 71 (S): CA 60.130 60.130 60.064 0.066 RESID 71 (S): CB 63.630 63.630 63.440 0.190 RESID 71 (S): H 7.870 7.870 8.229 -0.359 RESID 72 (K): N 122.810 122.810 120.165 2.645 RESID 72 (K): HA 4.270 4.270 4.062 0.208 RESID 72 (K): CA 56.930 56.930 57.684 -0.755 RESID 72 (K): CB 32.630 32.630 32.185 0.445 RESID 72 (K): H 7.800 7.800 8.501 -0.701 RESID 73 (I): N 121.610 121.610 118.321 3.289 RESID 73 (I): HA 4.110 4.110 4.195 -0.085 RESID 73 (I): CA 61.830 61.830 63.962 -2.132 RESID 73 (I): CB 38.630 38.630 38.152 0.478 RESID 73 (I): H 7.750 7.750 7.910 -0.160 RESID 74 (S): N 120.410 120.410 112.336 8.074 RESID 74 (S): HA 4.300 4.300 4.726 -0.425 RESID 74 (S): CA 59.330 59.330 59.583 -0.253 RESID 74 (S): CB 63.830 63.830 62.689 1.141 RESID 74 (S): H 8.130 8.130 7.964 0.166 RESID 75 (E): N 123.810 123.810 118.380 5.430 RESID 75 (E): HA 4.190 4.190 4.525 -0.335 RESID 75 (E): CA 57.330 57.330 54.734 2.596 RESID 75 (E): CB 30.130 30.130 30.639 -0.509 RESID 75 (E): H 8.270 8.270 7.424 0.846 RESID 76 (Y): N 122.410 122.410 122.819 -0.409 RESID 76 (Y): HA 4.460 4.460 4.338 0.122 RESID 76 (Y): CA 58.130 58.130 60.320 -2.190 RESID 76 (Y): CB 38.630 38.630 38.518 0.112 RESID 76 (Y): H 7.980 7.980 7.654 0.326 RESID 77 (R): N 124.710 124.710 124.154 0.556 RESID 77 (R): HA 4.200 4.200 5.087 -0.887 RESID 77 (R): CA 56.030 56.030 56.031 -0.001 RESID 77 (R): CB 31.030 31.030 30.149 0.881 RESID 77 (R): H 7.880 7.880 8.976 -1.096 RESID 78 (H): N 122.110 122.110 119.054 3.056 RESID 78 (H): HA 4.510 4.510 4.739 -0.229 RESID 78 (H): CA 56.330 56.330 55.373 0.957 RESID 78 (H): CB 30.830 30.830 30.241 0.589 RESID 78 (H): H 8.120 8.120 8.918 -0.798 RESID 79 (Y): N 123.610 123.610 120.658 2.952 RESID 79 (Y): HA 4.590 4.590 4.236 0.354 RESID 79 (Y): CA 57.830 57.830 57.853 -0.023 RESID 79 (Y): CB 39.130 39.130 37.199 1.931 RESID 79 (Y): H 7.970 7.970 8.231 -0.261 N HA C CA CB H RESID 1 (M): 1.008 -0.243 ----- 1.775 2.897 0.626 RESID 2 (F): -5.453 -0.166 ----- 2.001 -0.973 0.146 RESID 3 (Q): -1.708 -0.228 ----- 1.288 -0.910 -0.430 RESID 4 (D): 1.009 0.265 ----- -1.103 1.534 0.049 RESID 5 (P): ----- -0.084 ----- 0.296 0.668 ----- RESID 6 (Q): 3.199 0.374 ----- 0.236 3.242 0.079 RESID 7 (E): 0.031 0.205 ----- -1.524 0.538 -0.649 RESID 8 (R): 8.294 0.173 ----- -2.090 1.083 -0.507 RESID 9 (P): ----- -0.352 ----- 0.817 -0.427 ----- RESID 10 (R): 6.704 -0.064 ----- 0.347 0.816 -0.143 RESID 11 (K): -1.394 0.242 ----- -1.683 2.762 -0.064 RESID 12 (L): -1.687 -0.059 ----- 0.450 0.377 1.001 RESID 13 (P): ----- 0.008 ----- 1.522 -0.307 ----- RESID 14 (Q): -0.351 0.048 ----- -0.066 0.331 -1.235 RESID 15 (L): 2.855 -0.125 ----- 0.378 0.413 0.114 RESID 16 (C): 0.042 -0.226 ----- 0.766 0.204 -0.073 RESID 17 (T): 1.528 -0.037 ----- -0.066 0.384 -0.191 RESID 18 (E): 4.119 -0.169 ----- 0.897 0.258 0.282 RESID 19 (L): 1.710 -0.007 ----- -0.341 0.647 -0.006 RESID 20 (Q): 3.291 -0.100 ----- -0.327 -0.426 0.081 RESID 21 (T): 3.347 0.443 ----- -1.685 -0.583 -0.238 RESID 22 (T): -1.800 0.242 ----- -0.547 2.892 0.720 RESID 23 (I): 3.507 0.025 ----- -0.972 0.748 0.784 RESID 24 (H): 6.481 -0.251 ----- 1.699 1.549 -0.533 RESID 25 (D): -0.895 0.115 ----- 0.196 0.935 -0.291 RESID 26 (I): 1.771 0.011 ----- 0.610 -0.956 0.020 RESID 27 (I): 1.950 0.263 ----- -1.239 1.231 -0.114 RESID 28 (L): 0.675 -0.004 ----- -0.646 2.671 0.281 RESID 29 (E): 1.046 -0.235 ----- 0.573 0.546 0.585 RESID 30 (C): 6.880 -0.808 ----- -2.702 5.348 -0.450 RESID 31 (V): 7.910 -0.030 ----- -0.348 -0.062 0.994 RESID 32 (Y): 6.174 -0.075 ----- 0.670 1.684 1.096 RESID 33 (C): 3.704 0.205 ----- -0.367 4.261 -0.395 RESID 34 (K): 3.243 0.146 ----- 0.636 -0.591 -0.132 RESID 35 (Q): 5.781 -0.268 ----- 1.380 -0.929 0.325 RESID 36 (Q): 0.901 0.052 ----- 0.232 0.183 0.096 RESID 37 (L): 5.176 -0.048 ----- 1.828 -0.659 1.106 RESID 38 (L): 2.284 -0.027 ----- -0.467 0.266 1.429 RESID 39 (R): 1.753 -0.171 ----- -1.621 -2.874 0.096 RESID 40 (R): -1.346 -0.069 ----- -0.532 -0.393 0.158 RESID 41 (E): -0.287 -0.218 ----- 0.244 1.442 -0.813 RESID 42 (V): 5.010 -0.349 ----- 1.355 -0.168 -0.318 RESID 43 (Y): -0.590 0.236 ----- -0.461 -0.418 -0.026 RESID 44 (D): 2.217 0.257 ----- 0.093 0.767 0.276 RESID 45 (F): 6.550 -0.164 ----- 0.390 0.193 0.377 RESID 46 (A): 0.007 0.179 ----- 0.427 0.021 -0.032 RESID 47 (R): 6.023 -0.245 ----- 2.189 -0.107 0.126 RESID 48 (R): 2.101 -0.587 ----- 2.598 -1.637 -0.065 RESID 49 (D): 1.568 -0.535 ----- 0.709 -1.048 -0.555 RESID 50 (L): -3.762 -0.238 ----- -0.037 -0.038 -1.202 RESID 51 (C): 1.373 0.556 ----- -0.099 2.569 0.393 RESID 52 (I): 0.856 -0.375 ----- -2.843 -1.411 0.122 RESID 53 (V): 2.871 -0.197 ----- 0.302 1.027 -0.144 RESID 54 (Y): -1.515 0.152 ----- -0.371 1.214 0.057 RESID 55 (R): -1.488 0.170 ----- 0.054 2.121 0.464 RESID 56 (D): 3.564 -0.008 ----- -0.398 -0.144 0.686 RESID 57 (G): -2.439 ----- ----- 0.361 ----- 0.339 RESID 58 (N): 2.661 0.097 ----- -0.724 -0.314 0.131 RESID 59 (P): ----- 0.234 ----- -0.322 2.229 ----- RESID 60 (Y): -2.786 -0.229 ----- 1.871 0.912 0.989 RESID 61 (A): 2.628 0.184 ----- -0.079 -0.720 -0.978 RESID 62 (V): 3.082 1.090 ----- -0.205 2.716 -2.162 RESID 63 (C): 6.891 0.057 ----- 0.455 1.349 1.083 RESID 64 (D): 0.486 0.158 ----- 0.153 1.529 0.204 RESID 65 (K): 2.479 0.176 ----- 1.379 0.593 0.820 RESID 66 (C): 6.387 -0.040 ----- 0.610 4.565 0.996 RESID 67 (L): 5.204 0.006 ----- -0.000 0.392 -0.205 RESID 68 (K): 0.887 -0.231 ----- 0.466 0.072 0.496 RESID 69 (F): 1.976 0.230 ----- 0.780 0.748 0.444 RESID 70 (Y): 2.490 -0.437 ----- 3.619 3.822 -0.638 RESID 71 (S): -0.398 -0.198 ----- 0.066 0.190 -0.359 RESID 72 (K): 2.645 0.208 ----- -0.755 0.445 -0.701 RESID 73 (I): 3.289 -0.085 ----- -2.132 0.478 -0.160 RESID 74 (S): 8.074 -0.425 ----- -0.253 1.141 0.166 RESID 75 (E): 5.430 -0.335 ----- 2.596 -0.509 0.846 RESID 76 (Y): -0.409 0.122 ----- -2.190 0.112 0.326 RESID 77 (R): 0.556 -0.887 ----- -0.001 0.881 -1.096 RESID 78 (H): 3.056 -0.229 ----- 0.957 0.589 -0.798 RESID 79 (Y): 2.952 0.354 ----- -0.023 1.931 -0.261 DATA CS_STAT_INFO N RMS: 3.626 ppm Count: 75 Average Difference: -2.152 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 81 Average Difference: 0.030 +/- 0.304 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: 1.192 ppm Count: 80 Average Difference: -0.125 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 79 Average Difference: -0.729 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 75 Average Difference: -0.046 +/- 0.630 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.538 -0.248 RESID 0 (A): CA 52.530 52.530 51.653 0.877 RESID 0 (A): CB 19.730 19.730 19.094 0.636 RESID 1 (M): N 122.210 122.210 124.816 -2.606 RESID 1 (M): HA 4.300 4.300 4.405 -0.105 RESID 1 (M): CA 56.030 56.030 55.149 0.881 RESID 1 (M): CB 33.430 33.430 32.179 1.251 RESID 1 (M): H 8.370 8.370 8.484 -0.114 RESID 2 (F): N 122.310 122.310 126.097 -3.787 RESID 2 (F): HA 4.630 4.630 4.757 -0.127 RESID 2 (F): CA 57.330 57.330 55.624 1.706 RESID 2 (F): CB 39.430 39.430 41.363 -1.933 RESID 2 (F): H 8.370 8.370 8.703 -0.333 RESID 3 (Q): N 123.510 123.510 124.424 -0.914 RESID 3 (Q): HA 4.180 4.180 4.150 0.030 RESID 3 (Q): CA 56.130 56.130 55.651 0.479 RESID 3 (Q): CB 29.930 29.930 29.145 0.785 RESID 3 (Q): H 8.260 8.260 8.328 -0.068 RESID 4 (D): N 125.010 125.010 118.942 6.068 RESID 4 (D): HA 4.790 4.790 4.694 0.096 RESID 4 (D): CA 51.930 51.930 51.591 0.339 RESID 4 (D): CB 41.730 41.730 41.829 -0.099 RESID 4 (D): H 8.420 8.420 8.381 0.039 RESID 5 (P): HA 4.120 4.120 4.442 -0.322 RESID 5 (P): CA 64.030 64.030 64.329 -0.299 RESID 5 (P): CB 32.330 32.330 32.646 -0.316 RESID 6 (Q): N 119.710 119.710 116.932 2.778 RESID 6 (Q): HA 4.160 4.160 4.415 -0.255 RESID 6 (Q): CA 56.630 56.630 55.103 1.527 RESID 6 (Q): CB 29.330 29.330 28.842 0.488 RESID 6 (Q): H 8.430 8.430 8.011 0.419 RESID 7 (E): N 122.110 122.110 120.995 1.115 RESID 7 (E): HA 4.200 4.200 4.137 0.063 RESID 7 (E): CA 56.030 56.030 56.743 -0.713 RESID 7 (E): CB 30.530 30.530 29.722 0.808 RESID 7 (E): H 7.940 7.940 8.277 -0.337 RESID 8 (R): N 123.410 123.410 119.607 3.803 RESID 8 (R): HA 4.400 4.400 4.671 -0.271 RESID 8 (R): CA 54.130 54.130 53.581 0.549 RESID 8 (R): CB 29.330 29.330 30.105 -0.775 RESID 8 (R): H 7.660 7.660 7.738 -0.078 RESID 9 (P): HA 4.350 4.350 4.655 -0.305 RESID 9 (P): CA 63.530 63.530 62.623 0.907 RESID 9 (P): CB 32.630 32.630 33.433 -0.803 RESID 10 (R): N 123.810 123.810 116.606 7.204 RESID 10 (R): HA 4.670 4.670 4.742 -0.072 RESID 10 (R): CA 56.830 56.830 55.487 1.343 RESID 10 (R): CB 32.530 32.530 31.585 0.945 RESID 10 (R): H 8.710 8.710 8.744 -0.034 RESID 11 (K): N 118.410 118.410 119.642 -1.232 RESID 11 (K): HA 5.050 5.050 4.779 0.271 RESID 11 (K): CA 53.330 53.330 54.123 -0.793 RESID 11 (K): CB 35.430 35.430 34.029 1.401 RESID 11 (K): H 7.800 7.800 7.661 0.139 RESID 12 (L): N 125.010 125.010 126.334 -1.324 RESID 12 (L): HA 4.170 4.170 4.230 -0.060 RESID 12 (L): CA 59.730 59.730 59.408 0.322 RESID 12 (L): CB 40.530 40.530 39.961 0.569 RESID 12 (L): H 10.210 10.210 9.157 1.053 RESID 13 (P): HA 4.220 4.220 4.267 -0.047 RESID 13 (P): CA 67.230 67.230 65.415 1.815 RESID 13 (P): CB 30.730 30.730 31.166 -0.436 RESID 14 (Q): N 117.810 117.810 118.088 -0.278 RESID 14 (Q): HA 4.190 4.190 4.133 0.057 RESID 14 (Q): CA 59.030 59.030 58.953 0.077 RESID 14 (Q): CB 28.630 28.630 28.361 0.268 RESID 14 (Q): H 7.110 7.110 8.333 -1.223 RESID 15 (L): N 124.710 124.710 121.660 3.050 RESID 15 (L): HA 4.010 4.010 4.177 -0.167 RESID 15 (L): CA 58.330 58.330 57.660 0.670 RESID 15 (L): CB 42.030 42.030 41.699 0.331 RESID 15 (L): H 8.010 8.010 7.971 0.039 RESID 16 (C): N 117.210 117.210 117.251 -0.041 RESID 16 (C): HA 3.750 3.750 4.005 -0.255 RESID 16 (C): CA 64.730 64.730 63.879 0.851 RESID 16 (C): CB 26.230 26.230 25.990 0.240 RESID 16 (C): H 8.380 8.380 8.287 0.093 RESID 17 (T): N 117.810 117.810 115.618 2.192 RESID 17 (T): HA 4.000 4.000 3.979 0.021 RESID 17 (T): CA 66.830 66.830 66.853 -0.023 RESID 17 (T): CB 68.830 68.830 68.605 0.225 RESID 17 (T): H 7.720 7.720 7.665 0.055 RESID 18 (E): N 125.410 125.410 121.088 4.322 RESID 18 (E): HA 4.070 4.070 4.226 -0.156 RESID 18 (E): CA 59.730 59.730 58.563 1.167 RESID 18 (E): CB 29.730 29.730 29.466 0.264 RESID 18 (E): H 8.010 8.010 7.735 0.275 RESID 19 (L): N 118.810 118.810 117.190 1.620 RESID 19 (L): HA 4.300 4.300 4.372 -0.072 RESID 19 (L): CA 54.830 54.830 55.347 -0.517 RESID 19 (L): CB 42.330 42.330 41.871 0.459 RESID 19 (L): H 8.010 8.010 7.965 0.045 RESID 20 (Q): N 118.310 118.310 115.516 2.794 RESID 20 (Q): HA 3.950 3.950 4.042 -0.092 RESID 20 (Q): CA 56.730 56.730 57.103 -0.373 RESID 20 (Q): CB 26.130 26.130 26.362 -0.232 RESID 20 (Q): H 7.860 7.860 7.781 0.079 RESID 21 (T): N 115.910 115.910 111.642 4.268 RESID 21 (T): HA 4.950 4.950 4.617 0.333 RESID 21 (T): CA 58.530 58.530 59.634 -1.104 RESID 21 (T): CB 70.330 70.330 70.208 0.122 RESID 21 (T): H 8.250 8.250 8.181 0.069 RESID 22 (T): N 112.810 112.810 114.041 -1.231 RESID 22 (T): HA 4.880 4.880 4.594 0.286 RESID 22 (T): CA 59.730 59.730 60.401 -0.671 RESID 22 (T): CB 74.130 74.130 71.089 3.041 RESID 22 (T): H 8.660 8.660 7.897 0.763 RESID 23 (I): N 123.710 123.710 121.855 1.855 RESID 23 (I): HA 3.780 3.780 3.682 0.098 RESID 23 (I): CA 63.430 63.430 64.434 -1.004 RESID 23 (I): CB 38.630 38.630 37.710 0.920 RESID 23 (I): H 9.060 9.060 8.367 0.693 RESID 24 (H): N 119.510 119.510 114.856 4.654 RESID 24 (H): HA 4.440 4.440 4.825 -0.385 RESID 24 (H): CA 57.030 57.030 55.721 1.308 RESID 24 (H): CB 30.830 30.830 28.518 2.312 RESID 24 (H): H 7.040 7.040 7.676 -0.636 RESID 25 (D): N 116.810 116.810 117.895 -1.085 RESID 25 (D): HA 4.760 4.760 4.590 0.170 RESID 25 (D): CA 54.430 54.430 54.383 0.047 RESID 25 (D): CB 44.330 44.330 43.375 0.955 RESID 25 (D): H 7.250 7.250 7.618 -0.368 RESID 26 (I): N 123.210 123.210 122.034 1.176 RESID 26 (I): HA 3.930 3.930 3.891 0.039 RESID 26 (I): CA 63.030 63.030 62.837 0.194 RESID 26 (I): CB 37.930 37.930 38.658 -0.728 RESID 26 (I): H 7.750 7.750 8.129 -0.379 RESID 27 (I): N 131.110 131.110 129.501 1.609 RESID 27 (I): HA 4.380 4.380 4.129 0.251 RESID 27 (I): CA 58.830 58.830 60.195 -1.365 RESID 27 (I): CB 37.630 37.630 36.470 1.160 RESID 27 (I): H 8.270 8.270 8.497 -0.227 RESID 28 (L): N 129.410 129.410 129.599 -0.189 RESID 28 (L): HA 4.660 4.660 4.747 -0.087 RESID 28 (L): CA 52.530 52.530 53.368 -0.838 RESID 28 (L): CB 48.330 48.330 45.551 2.779 RESID 28 (L): H 8.500 8.500 8.360 0.140 RESID 29 (E): N 121.910 121.910 121.998 -0.088 RESID 29 (E): HA 4.680 4.680 4.652 0.028 RESID 29 (E): CA 53.930 53.930 53.165 0.765 RESID 29 (E): CB 33.030 33.030 31.919 1.111 RESID 29 (E): H 8.860 8.860 8.265 0.595 RESID 30 (C): N 125.710 125.710 119.609 6.101 RESID 30 (C): HA 4.020 4.020 4.770 -0.750 RESID 30 (C): CA 58.230 58.230 59.800 -1.570 RESID 30 (C): CB 31.730 31.730 26.988 4.742 RESID 30 (C): H 8.270 8.270 8.358 -0.088 RESID 31 (V): N 132.310 132.310 128.096 4.214 RESID 31 (V): HA 3.100 3.100 3.144 -0.044 RESID 31 (V): CA 64.230 64.230 64.835 -0.605 RESID 31 (V): CB 31.630 31.630 31.932 -0.302 RESID 31 (V): H 8.860 8.860 8.045 0.815 RESID 32 (Y): N 124.310 124.310 114.788 9.522 RESID 32 (Y): HA 4.440 4.440 4.515 -0.075 RESID 32 (Y): CA 61.030 61.030 59.045 1.985 RESID 32 (Y): CB 40.130 40.130 38.567 1.563 RESID 32 (Y): H 8.590 8.590 7.145 1.445 RESID 33 (C): N 119.810 119.810 115.711 4.099 RESID 33 (C): HA 4.840 4.840 4.608 0.232 RESID 33 (C): CA 59.430 59.430 58.787 0.643 RESID 33 (C): CB 32.230 32.230 28.305 3.925 RESID 33 (C): H 8.070 8.070 7.723 0.347 RESID 34 (K): N 119.910 119.910 114.957 4.953 RESID 34 (K): HA 4.190 4.190 3.874 0.316 RESID 34 (K): CA 57.830 57.830 57.420 0.410 RESID 34 (K): CB 29.330 29.330 30.441 -1.111 RESID 34 (K): H 7.860 7.860 8.068 -0.208 RESID 35 (Q): N 120.710 120.710 116.317 4.393 RESID 35 (Q): HA 4.360 4.360 4.369 -0.009 RESID 35 (Q): CA 55.430 55.430 54.620 0.810 RESID 35 (Q): CB 29.630 29.630 29.264 0.366 RESID 35 (Q): H 8.270 8.270 7.748 0.522 RESID 36 (Q): N 123.710 123.710 121.665 2.045 RESID 36 (Q): HA 4.300 4.300 4.215 0.085 RESID 36 (Q): CA 56.730 56.730 56.706 0.024 RESID 36 (Q): CB 29.330 29.330 28.959 0.371 RESID 36 (Q): H 8.640 8.640 8.468 0.172 RESID 37 (L): N 131.310 131.310 125.838 5.472 RESID 37 (L): HA 4.110 4.110 4.174 -0.064 RESID 37 (L): CA 57.330 57.330 55.153 2.177 RESID 37 (L): CB 41.930 41.930 42.565 -0.635 RESID 37 (L): H 8.870 8.870 7.768 1.102 RESID 38 (L): N 126.310 126.310 123.174 3.136 RESID 38 (L): HA 4.310 4.310 4.272 0.038 RESID 38 (L): CA 54.230 54.230 54.844 -0.615 RESID 38 (L): CB 43.130 43.130 43.026 0.104 RESID 38 (L): H 9.850 9.850 8.267 1.583 RESID 39 (R): N 127.110 127.110 126.092 1.018 RESID 39 (R): HA 3.520 3.520 3.748 -0.228 RESID 39 (R): CA 57.830 57.830 59.248 -1.418 RESID 39 (R): CB 26.930 26.930 29.086 -2.156 RESID 39 (R): H 8.970 8.970 8.908 0.062 RESID 40 (R): N 115.810 115.810 117.585 -1.775 RESID 40 (R): HA 4.080 4.080 4.268 -0.188 RESID 40 (R): CA 59.130 59.130 59.127 0.003 RESID 40 (R): CB 29.330 29.330 29.070 0.260 RESID 40 (R): H 8.610 8.610 8.655 -0.045 RESID 41 (E): N 119.910 119.910 119.021 0.889 RESID 41 (E): HA 4.250 4.250 4.380 -0.130 RESID 41 (E): CA 59.030 59.030 58.480 0.550 RESID 41 (E): CB 30.330 30.330 29.006 1.324 RESID 41 (E): H 6.950 6.950 7.752 -0.802 RESID 42 (V): N 125.010 125.010 119.953 5.057 RESID 42 (V): HA 3.240 3.240 3.525 -0.285 RESID 42 (V): CA 67.630 67.630 66.153 1.477 RESID 42 (V): CB 31.330 31.330 31.450 -0.120 RESID 42 (V): H 7.820 7.820 7.872 -0.052 RESID 43 (Y): N 118.410 118.410 118.680 -0.270 RESID 43 (Y): HA 4.430 4.430 4.174 0.256 RESID 43 (Y): CA 58.830 58.830 60.131 -1.301 RESID 43 (Y): CB 36.730 36.730 37.311 -0.581 RESID 43 (Y): H 7.820 7.820 7.844 -0.024 RESID 44 (D): N 122.410 122.410 119.942 2.468 RESID 44 (D): HA 4.600 4.600 4.346 0.254 RESID 44 (D): CA 57.830 57.830 58.397 -0.567 RESID 44 (D): CB 41.030 41.030 40.536 0.494 RESID 44 (D): H 8.540 8.540 8.083 0.457 RESID 45 (F): N 126.210 126.210 119.083 7.127 RESID 45 (F): HA 3.910 3.910 4.082 -0.172 RESID 45 (F): CA 62.630 62.630 62.022 0.608 RESID 45 (F): CB 39.330 39.330 39.036 0.294 RESID 45 (F): H 8.320 8.320 7.572 0.748 RESID 46 (A): N 119.110 119.110 120.062 -0.952 RESID 46 (A): HA 4.520 4.520 4.359 0.161 RESID 46 (A): CA 54.230 54.230 53.739 0.491 RESID 46 (A): CB 18.730 18.730 18.826 -0.096 RESID 46 (A): H 7.740 7.740 7.708 0.032 RESID 47 (R): N 124.010 124.010 117.854 6.156 RESID 47 (R): HA 4.050 4.050 4.282 -0.232 RESID 47 (R): CA 59.630 59.630 57.478 2.152 RESID 47 (R): CB 30.430 30.430 30.518 -0.088 RESID 47 (R): H 8.500 8.500 8.197 0.303 RESID 48 (R): N 119.110 119.110 118.003 1.107 RESID 48 (R): HA 4.010 4.010 4.494 -0.484 RESID 48 (R): CA 57.130 57.130 54.756 2.374 RESID 48 (R): CB 31.130 31.130 31.761 -0.631 RESID 48 (R): H 7.940 7.940 7.820 0.120 RESID 49 (D): N 120.910 120.910 120.359 0.551 RESID 49 (D): HA 4.420 4.420 4.716 -0.296 RESID 49 (D): CA 54.530 54.530 53.761 0.769 RESID 49 (D): CB 39.930 39.930 40.727 -0.798 RESID 49 (D): H 7.950 7.950 8.489 -0.539 RESID 50 (L): N 118.410 118.410 123.316 -4.906 RESID 50 (L): HA 4.150 4.150 4.502 -0.352 RESID 50 (L): CA 54.230 54.230 53.405 0.825 RESID 50 (L): CB 41.130 41.130 43.349 -2.219 RESID 50 (L): H 6.640 6.640 7.433 -0.793 RESID 51 (C): N 117.410 117.410 118.552 -1.142 RESID 51 (C): HA 4.930 4.930 4.941 -0.011 RESID 51 (C): CA 58.930 58.930 56.136 2.794 RESID 51 (C): CB 28.630 28.630 30.138 -1.508 RESID 51 (C): H 8.030 8.030 8.123 -0.093 RESID 52 (I): N 125.110 125.110 122.737 2.373 RESID 52 (I): HA 4.010 4.010 4.316 -0.306 RESID 52 (I): CA 59.630 59.630 61.791 -2.161 RESID 52 (I): CB 37.330 37.330 38.749 -1.419 RESID 52 (I): H 8.500 8.500 8.646 -0.146 RESID 53 (V): N 127.010 127.010 123.239 3.771 RESID 53 (V): HA 4.370 4.370 4.604 -0.234 RESID 53 (V): CA 60.630 60.630 60.705 -0.075 RESID 53 (V): CB 34.230 34.230 32.924 1.306 RESID 53 (V): H 8.130 8.130 8.233 -0.103 RESID 54 (Y): N 124.910 124.910 126.206 -1.296 RESID 54 (Y): HA 5.400 5.400 5.227 0.173 RESID 54 (Y): CA 57.330 57.330 57.480 -0.150 RESID 54 (Y): CB 41.030 41.030 39.580 1.450 RESID 54 (Y): H 8.700 8.700 8.739 -0.039 RESID 55 (R): N 123.810 123.810 125.228 -1.418 RESID 55 (R): HA 4.640 4.640 4.419 0.221 RESID 55 (R): CA 55.430 55.430 56.136 -0.706 RESID 55 (R): CB 32.830 32.830 30.289 2.541 RESID 55 (R): H 8.870 8.870 8.432 0.438 RESID 56 (D): N 129.110 129.110 124.647 4.463 RESID 56 (D): HA 4.310 4.310 4.353 -0.043 RESID 56 (D): CA 55.830 55.830 56.969 -1.139 RESID 56 (D): CB 40.130 40.130 40.044 0.086 RESID 56 (D): H 9.620 9.620 9.016 0.604 RESID 57 (G): N 104.510 104.510 108.756 -4.246 RESID 57 (G): CA 45.630 45.630 45.187 0.443 RESID 57 (G): H 8.720 8.720 8.394 0.326 RESID 58 (N): N 122.210 122.210 119.372 2.838 RESID 58 (N): HA 5.400 5.400 5.210 0.190 RESID 58 (N): CA 50.330 50.330 50.905 -0.575 RESID 58 (N): CB 40.430 40.430 40.767 -0.337 RESID 58 (N): H 8.120 8.120 7.885 0.235 RESID 59 (P): HA 3.790 3.790 3.599 0.191 RESID 59 (P): CA 62.030 62.030 62.328 -0.298 RESID 59 (P): CB 33.530 33.530 31.345 2.185 RESID 60 (Y): N 119.810 119.810 121.667 -1.857 RESID 60 (Y): HA 4.360 4.360 4.461 -0.101 RESID 60 (Y): CA 58.230 58.230 56.515 1.715 RESID 60 (Y): CB 43.430 43.430 42.415 1.015 RESID 60 (Y): H 8.590 8.590 7.616 0.974 RESID 61 (A): N 123.810 123.810 121.342 2.468 RESID 61 (A): HA 4.420 4.420 4.143 0.277 RESID 61 (A): CA 49.330 49.330 49.218 0.112 RESID 61 (A): CB 20.330 20.330 20.717 -0.387 RESID 61 (A): H 8.010 8.010 8.803 -0.793 RESID 62 (V): N 120.510 120.510 117.982 2.528 RESID 62 (V): HA 5.500 5.500 4.285 1.215 RESID 62 (V): CA 61.230 61.230 61.662 -0.432 RESID 62 (V): CB 36.330 36.330 33.051 3.279 RESID 62 (V): H 6.380 6.380 8.373 -1.993 RESID 63 (C): N 130.310 130.310 126.111 4.199 RESID 63 (C): HA 4.560 4.560 4.398 0.162 RESID 63 (C): CA 58.430 58.430 58.504 -0.074 RESID 63 (C): CB 31.130 31.130 28.969 2.161 RESID 63 (C): H 9.430 9.430 8.250 1.180 RESID 64 (D): N 121.110 121.110 121.504 -0.394 RESID 64 (D): HA 4.410 4.410 4.392 0.018 RESID 64 (D): CA 58.230 58.230 58.415 -0.185 RESID 64 (D): CB 42.330 42.330 40.828 1.502 RESID 64 (D): H 9.120 9.120 8.683 0.437 RESID 65 (K): N 122.110 122.110 119.040 3.070 RESID 65 (K): HA 4.010 4.010 3.789 0.221 RESID 65 (K): CA 60.130 60.130 58.656 1.474 RESID 65 (K): CB 32.830 32.830 32.332 0.498 RESID 65 (K): H 8.330 8.330 7.673 0.657 RESID 66 (C): N 125.610 125.610 118.807 6.803 RESID 66 (C): HA 4.110 4.110 4.270 -0.160 RESID 66 (C): CA 63.530 63.530 62.207 1.323 RESID 66 (C): CB 30.730 30.730 26.375 4.355 RESID 66 (C): H 8.700 8.700 7.485 1.215 RESID 67 (L): N 125.310 125.310 122.198 3.112 RESID 67 (L): HA 4.000 4.000 3.956 0.044 RESID 67 (L): CA 58.530 58.530 58.955 -0.425 RESID 67 (L): CB 42.130 42.130 42.062 0.068 RESID 67 (L): H 8.470 8.470 8.930 -0.460 RESID 68 (K): N 119.010 119.010 118.907 0.103 RESID 68 (K): HA 3.980 3.980 4.011 -0.031 RESID 68 (K): CA 58.830 58.830 59.141 -0.311 RESID 68 (K): CB 32.130 32.130 31.668 0.462 RESID 68 (K): H 7.810 7.810 7.444 0.366 RESID 69 (F): N 121.710 121.710 118.094 3.616 RESID 69 (F): HA 4.280 4.280 4.211 0.069 RESID 69 (F): CA 59.930 59.930 58.775 1.155 RESID 69 (F): CB 39.430 39.430 38.063 1.367 RESID 69 (F): H 7.810 7.810 6.969 0.841 RESID 70 (Y): N 120.110 120.110 117.703 2.407 RESID 70 (Y): HA 4.320 4.320 4.517 -0.197 RESID 70 (Y): CA 60.330 60.330 59.428 0.902 RESID 70 (Y): CB 40.430 40.430 37.445 2.985 RESID 70 (Y): H 8.280 8.280 8.817 -0.537 RESID 71 (S): N 117.210 117.210 115.858 1.352 RESID 71 (S): HA 4.320 4.320 4.355 -0.035 RESID 71 (S): CA 60.130 60.130 61.570 -1.440 RESID 71 (S): CB 63.630 63.630 62.895 0.735 RESID 71 (S): H 7.870 7.870 8.385 -0.515 RESID 72 (K): N 122.810 122.810 121.770 1.040 RESID 72 (K): HA 4.270 4.270 4.321 -0.051 RESID 72 (K): CA 56.930 56.930 58.205 -1.275 RESID 72 (K): CB 32.630 32.630 32.806 -0.176 RESID 72 (K): H 7.800 7.800 7.409 0.391 RESID 73 (I): N 121.610 121.610 120.240 1.370 RESID 73 (I): HA 4.110 4.110 3.796 0.314 RESID 73 (I): CA 61.830 61.830 64.280 -2.450 RESID 73 (I): CB 38.630 38.630 37.846 0.784 RESID 73 (I): H 7.750 7.750 8.491 -0.741 RESID 74 (S): N 120.410 120.410 115.446 4.964 RESID 74 (S): HA 4.300 4.300 4.362 -0.062 RESID 74 (S): CA 59.330 59.330 61.179 -1.849 RESID 74 (S): CB 63.830 63.830 63.376 0.454 RESID 74 (S): H 8.130 8.130 8.009 0.121 RESID 75 (E): N 123.810 123.810 120.685 3.125 RESID 75 (E): HA 4.190 4.190 4.332 -0.142 RESID 75 (E): CA 57.330 57.330 56.841 0.489 RESID 75 (E): CB 30.130 30.130 30.591 -0.461 RESID 75 (E): H 8.270 8.270 7.639 0.631 RESID 76 (Y): N 122.410 122.410 119.275 3.135 RESID 76 (Y): HA 4.460 4.460 4.277 0.183 RESID 76 (Y): CA 58.130 58.130 59.028 -0.897 RESID 76 (Y): CB 38.630 38.630 36.896 1.734 RESID 76 (Y): H 7.980 7.980 8.289 -0.309 RESID 77 (R): N 124.710 124.710 126.291 -1.581 RESID 77 (R): HA 4.200 4.200 4.795 -0.595 RESID 77 (R): CA 56.030 56.030 55.612 0.418 RESID 77 (R): CB 31.030 31.030 31.177 -0.147 RESID 77 (R): H 7.880 7.880 8.717 -0.837 RESID 78 (H): N 122.110 122.110 121.016 1.094 RESID 78 (H): HA 4.510 4.510 4.919 -0.409 RESID 78 (H): CA 56.330 56.330 54.646 1.684 RESID 78 (H): CB 30.830 30.830 28.950 1.880 RESID 78 (H): H 8.120 8.120 8.654 -0.534 RESID 79 (Y): N 123.610 123.610 124.894 -1.284 RESID 79 (Y): HA 4.590 4.590 4.596 -0.006 RESID 79 (Y): CA 57.830 57.830 57.731 0.099 RESID 79 (Y): CB 39.130 39.130 38.982 0.148 RESID 79 (Y): H 7.970 7.970 8.642 -0.672 N HA C CA CB H RESID 1 (M): -2.606 -0.105 ----- 0.881 1.251 -0.114 RESID 2 (F): -3.787 -0.127 ----- 1.706 -1.933 -0.333 RESID 3 (Q): -0.914 0.030 ----- 0.479 0.785 -0.068 RESID 4 (D): 6.068 0.096 ----- 0.339 -0.099 0.039 RESID 5 (P): ----- -0.322 ----- -0.299 -0.316 ----- RESID 6 (Q): 2.778 -0.255 ----- 1.527 0.488 0.419 RESID 7 (E): 1.115 0.063 ----- -0.713 0.808 -0.337 RESID 8 (R): 3.803 -0.271 ----- 0.549 -0.775 -0.078 RESID 9 (P): ----- -0.305 ----- 0.907 -0.803 ----- RESID 10 (R): 7.204 -0.072 ----- 1.343 0.945 -0.034 RESID 11 (K): -1.232 0.271 ----- -0.793 1.401 0.139 RESID 12 (L): -1.324 -0.060 ----- 0.322 0.569 1.053 RESID 13 (P): ----- -0.047 ----- 1.815 -0.436 ----- RESID 14 (Q): -0.278 0.057 ----- 0.077 0.268 -1.223 RESID 15 (L): 3.050 -0.167 ----- 0.670 0.331 0.039 RESID 16 (C): -0.041 -0.255 ----- 0.851 0.240 0.093 RESID 17 (T): 2.192 0.021 ----- -0.023 0.225 0.055 RESID 18 (E): 4.322 -0.156 ----- 1.167 0.264 0.275 RESID 19 (L): 1.620 -0.072 ----- -0.517 0.459 0.045 RESID 20 (Q): 2.794 -0.092 ----- -0.373 -0.232 0.079 RESID 21 (T): 4.268 0.333 ----- -1.104 0.122 0.069 RESID 22 (T): -1.231 0.286 ----- -0.671 3.041 0.763 RESID 23 (I): 1.855 0.098 ----- -1.004 0.920 0.693 RESID 24 (H): 4.654 -0.385 ----- 1.308 2.312 -0.636 RESID 25 (D): -1.085 0.170 ----- 0.047 0.955 -0.368 RESID 26 (I): 1.176 0.039 ----- 0.194 -0.728 -0.379 RESID 27 (I): 1.609 0.251 ----- -1.365 1.160 -0.227 RESID 28 (L): -0.189 -0.087 ----- -0.838 2.779 0.140 RESID 29 (E): -0.088 0.028 ----- 0.765 1.111 0.595 RESID 30 (C): 6.101 -0.750 ----- -1.570 4.742 -0.088 RESID 31 (V): 4.214 -0.044 ----- -0.605 -0.302 0.815 RESID 32 (Y): 9.522 -0.075 ----- 1.985 1.563 1.445 RESID 33 (C): 4.099 0.232 ----- 0.643 3.925 0.347 RESID 34 (K): 4.953 0.316 ----- 0.410 -1.111 -0.208 RESID 35 (Q): 4.393 -0.009 ----- 0.810 0.366 0.522 RESID 36 (Q): 2.045 0.085 ----- 0.024 0.371 0.172 RESID 37 (L): 5.472 -0.064 ----- 2.177 -0.635 1.102 RESID 38 (L): 3.136 0.038 ----- -0.615 0.104 1.583 RESID 39 (R): 1.018 -0.228 ----- -1.418 -2.156 0.062 RESID 40 (R): -1.775 -0.188 ----- 0.003 0.260 -0.045 RESID 41 (E): 0.889 -0.130 ----- 0.550 1.324 -0.802 RESID 42 (V): 5.057 -0.285 ----- 1.477 -0.120 -0.052 RESID 43 (Y): -0.270 0.256 ----- -1.301 -0.581 -0.024 RESID 44 (D): 2.468 0.254 ----- -0.567 0.494 0.457 RESID 45 (F): 7.127 -0.172 ----- 0.608 0.294 0.748 RESID 46 (A): -0.952 0.161 ----- 0.491 -0.096 0.032 RESID 47 (R): 6.156 -0.232 ----- 2.152 -0.088 0.303 RESID 48 (R): 1.107 -0.484 ----- 2.374 -0.631 0.120 RESID 49 (D): 0.551 -0.296 ----- 0.769 -0.798 -0.539 RESID 50 (L): -4.906 -0.352 ----- 0.825 -2.219 -0.793 RESID 51 (C): -1.142 -0.011 ----- 2.794 -1.508 -0.093 RESID 52 (I): 2.373 -0.306 ----- -2.161 -1.419 -0.146 RESID 53 (V): 3.771 -0.234 ----- -0.075 1.306 -0.103 RESID 54 (Y): -1.296 0.173 ----- -0.150 1.450 -0.039 RESID 55 (R): -1.418 0.221 ----- -0.706 2.541 0.438 RESID 56 (D): 4.463 -0.043 ----- -1.139 0.086 0.604 RESID 57 (G): -4.246 ----- ----- 0.443 ----- 0.326 RESID 58 (N): 2.838 0.190 ----- -0.575 -0.337 0.235 RESID 59 (P): ----- 0.191 ----- -0.298 2.185 ----- RESID 60 (Y): -1.857 -0.101 ----- 1.715 1.015 0.974 RESID 61 (A): 2.468 0.277 ----- 0.112 -0.387 -0.793 RESID 62 (V): 2.528 1.215 ----- -0.432 3.279 -1.993 RESID 63 (C): 4.199 0.162 ----- -0.074 2.161 1.180 RESID 64 (D): -0.394 0.018 ----- -0.185 1.502 0.437 RESID 65 (K): 3.070 0.221 ----- 1.474 0.498 0.657 RESID 66 (C): 6.803 -0.160 ----- 1.323 4.355 1.215 RESID 67 (L): 3.112 0.044 ----- -0.425 0.068 -0.460 RESID 68 (K): 0.103 -0.031 ----- -0.311 0.462 0.366 RESID 69 (F): 3.616 0.069 ----- 1.155 1.367 0.841 RESID 70 (Y): 2.407 -0.197 ----- 0.902 2.985 -0.537 RESID 71 (S): 1.352 -0.035 ----- -1.440 0.735 -0.515 RESID 72 (K): 1.040 -0.051 ----- -1.275 -0.176 0.391 RESID 73 (I): 1.370 0.314 ----- -2.450 0.784 -0.741 RESID 74 (S): 4.964 -0.062 ----- -1.849 0.454 0.121 RESID 75 (E): 3.125 -0.142 ----- 0.489 -0.461 0.631 RESID 76 (Y): 3.135 0.183 ----- -0.897 1.734 -0.309 RESID 77 (R): -1.581 -0.595 ----- 0.418 -0.147 -0.837 RESID 78 (H): 1.094 -0.409 ----- 1.684 1.880 -0.534 RESID 79 (Y): -1.284 -0.006 ----- 0.099 0.148 -0.672 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 75 Average Difference: -1.877 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 81 Average Difference: 0.037 +/- 0.266 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: 1.110 ppm Count: 80 Average Difference: -0.194 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 79 Average Difference: -0.595 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 75 Average Difference: -0.087 +/- 0.617 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.477 -0.187 RESID 0 (A): CA 52.530 52.530 52.648 -0.118 RESID 0 (A): CB 19.730 19.730 19.385 0.345 RESID 1 (M): N 122.210 122.210 115.415 6.795 RESID 1 (M): HA 4.300 4.300 4.632 -0.332 RESID 1 (M): CA 56.030 56.030 53.425 2.605 RESID 1 (M): CB 33.430 33.430 31.412 2.018 RESID 1 (M): H 8.370 8.370 7.625 0.745 RESID 2 (F): N 122.310 122.310 124.145 -1.835 RESID 2 (F): HA 4.630 4.630 4.357 0.273 RESID 2 (F): CA 57.330 57.330 58.408 -1.078 RESID 2 (F): CB 39.430 39.430 39.589 -0.159 RESID 2 (F): H 8.370 8.370 7.894 0.476 RESID 3 (Q): N 123.510 123.510 122.779 0.731 RESID 3 (Q): HA 4.180 4.180 4.422 -0.242 RESID 3 (Q): CA 56.130 56.130 54.767 1.363 RESID 3 (Q): CB 29.930 29.930 29.535 0.395 RESID 3 (Q): H 8.260 8.260 8.009 0.251 RESID 4 (D): N 125.010 125.010 121.102 3.908 RESID 4 (D): HA 4.790 4.790 4.837 -0.047 RESID 4 (D): CA 51.930 51.930 52.172 -0.242 RESID 4 (D): CB 41.730 41.730 41.505 0.225 RESID 4 (D): H 8.420 8.420 8.409 0.011 RESID 5 (P): HA 4.120 4.120 4.489 -0.369 RESID 5 (P): CA 64.030 64.030 63.495 0.535 RESID 5 (P): CB 32.330 32.330 32.029 0.301 RESID 6 (Q): N 119.710 119.710 114.271 5.439 RESID 6 (Q): HA 4.160 4.160 3.941 0.219 RESID 6 (Q): CA 56.630 56.630 56.947 -0.317 RESID 6 (Q): CB 29.330 29.330 27.044 2.286 RESID 6 (Q): H 8.430 8.430 8.573 -0.143 RESID 7 (E): N 122.110 122.110 117.309 4.801 RESID 7 (E): HA 4.200 4.200 3.732 0.468 RESID 7 (E): CA 56.030 56.030 58.479 -2.449 RESID 7 (E): CB 30.530 30.530 29.465 1.065 RESID 7 (E): H 7.940 7.940 8.658 -0.718 RESID 8 (R): N 123.410 123.410 117.192 6.218 RESID 8 (R): HA 4.400 4.400 4.240 0.160 RESID 8 (R): CA 54.130 54.130 56.105 -1.975 RESID 8 (R): CB 29.330 29.330 29.453 -0.122 RESID 8 (R): H 7.660 7.660 8.313 -0.653 RESID 9 (P): HA 4.350 4.350 4.623 -0.273 RESID 9 (P): CA 63.530 63.530 61.517 2.013 RESID 9 (P): CB 32.630 32.630 32.748 -0.118 RESID 10 (R): N 123.810 123.810 117.823 5.987 RESID 10 (R): HA 4.670 4.670 4.768 -0.098 RESID 10 (R): CA 56.830 56.830 55.556 1.274 RESID 10 (R): CB 32.530 32.530 31.172 1.359 RESID 10 (R): H 8.710 8.710 8.693 0.017 RESID 11 (K): N 118.410 118.410 118.970 -0.560 RESID 11 (K): HA 5.050 5.050 4.775 0.275 RESID 11 (K): CA 53.330 53.330 54.164 -0.834 RESID 11 (K): CB 35.430 35.430 34.040 1.390 RESID 11 (K): H 7.800 7.800 7.430 0.370 RESID 12 (L): N 125.010 125.010 126.178 -1.168 RESID 12 (L): HA 4.170 4.170 4.157 0.013 RESID 12 (L): CA 59.730 59.730 59.523 0.207 RESID 12 (L): CB 40.530 40.530 39.980 0.550 RESID 12 (L): H 10.210 10.210 9.283 0.927 RESID 13 (P): HA 4.220 4.220 4.276 -0.056 RESID 13 (P): CA 67.230 67.230 65.624 1.606 RESID 13 (P): CB 30.730 30.730 31.084 -0.353 RESID 14 (Q): N 117.810 117.810 116.757 1.053 RESID 14 (Q): HA 4.190 4.190 4.141 0.049 RESID 14 (Q): CA 59.030 59.030 58.676 0.354 RESID 14 (Q): CB 28.630 28.630 28.215 0.415 RESID 14 (Q): H 7.110 7.110 8.416 -1.306 RESID 15 (L): N 124.710 124.710 122.067 2.643 RESID 15 (L): HA 4.010 4.010 4.185 -0.175 RESID 15 (L): CA 58.330 58.330 57.545 0.785 RESID 15 (L): CB 42.030 42.030 41.754 0.276 RESID 15 (L): H 8.010 8.010 7.761 0.249 RESID 16 (C): N 117.210 117.210 117.155 0.055 RESID 16 (C): HA 3.750 3.750 4.021 -0.271 RESID 16 (C): CA 64.730 64.730 63.723 1.007 RESID 16 (C): CB 26.230 26.230 25.924 0.306 RESID 16 (C): H 8.380 8.380 8.293 0.087 RESID 17 (T): N 117.810 117.810 115.562 2.248 RESID 17 (T): HA 4.000 4.000 4.014 -0.014 RESID 17 (T): CA 66.830 66.830 67.157 -0.327 RESID 17 (T): CB 68.830 68.830 68.517 0.313 RESID 17 (T): H 7.720 7.720 7.664 0.056 RESID 18 (E): N 125.410 125.410 120.504 4.906 RESID 18 (E): HA 4.070 4.070 4.184 -0.114 RESID 18 (E): CA 59.730 59.730 58.746 0.984 RESID 18 (E): CB 29.730 29.730 29.344 0.386 RESID 18 (E): H 8.010 8.010 7.776 0.234 RESID 19 (L): N 118.810 118.810 118.308 0.502 RESID 19 (L): HA 4.300 4.300 4.205 0.095 RESID 19 (L): CA 54.830 54.830 55.916 -1.086 RESID 19 (L): CB 42.330 42.330 42.096 0.234 RESID 19 (L): H 8.010 8.010 7.859 0.151 RESID 20 (Q): N 118.310 118.310 115.430 2.880 RESID 20 (Q): HA 3.950 3.950 3.958 -0.008 RESID 20 (Q): CA 56.730 56.730 57.334 -0.604 RESID 20 (Q): CB 26.130 26.130 26.402 -0.272 RESID 20 (Q): H 7.860 7.860 7.673 0.187 RESID 21 (T): N 115.910 115.910 112.475 3.435 RESID 21 (T): HA 4.950 4.950 4.634 0.316 RESID 21 (T): CA 58.530 58.530 60.121 -1.591 RESID 21 (T): CB 70.330 70.330 70.648 -0.318 RESID 21 (T): H 8.250 8.250 8.368 -0.118 RESID 22 (T): N 112.810 112.810 113.981 -1.171 RESID 22 (T): HA 4.880 4.880 4.659 0.221 RESID 22 (T): CA 59.730 59.730 59.676 0.054 RESID 22 (T): CB 74.130 74.130 71.412 2.718 RESID 22 (T): H 8.660 8.660 7.847 0.813 RESID 23 (I): N 123.710 123.710 119.657 4.053 RESID 23 (I): HA 3.780 3.780 3.643 0.137 RESID 23 (I): CA 63.430 63.430 63.850 -0.420 RESID 23 (I): CB 38.630 38.630 37.756 0.874 RESID 23 (I): H 9.060 9.060 8.247 0.813 RESID 24 (H): N 119.510 119.510 113.624 5.886 RESID 24 (H): HA 4.440 4.440 4.657 -0.217 RESID 24 (H): CA 57.030 57.030 55.928 1.102 RESID 24 (H): CB 30.830 30.830 29.328 1.502 RESID 24 (H): H 7.040 7.040 7.431 -0.391 RESID 25 (D): N 116.810 116.810 118.002 -1.192 RESID 25 (D): HA 4.760 4.760 4.612 0.148 RESID 25 (D): CA 54.430 54.430 54.144 0.286 RESID 25 (D): CB 44.330 44.330 43.002 1.328 RESID 25 (D): H 7.250 7.250 7.475 -0.225 RESID 26 (I): N 123.210 123.210 122.030 1.180 RESID 26 (I): HA 3.930 3.930 3.896 0.034 RESID 26 (I): CA 63.030 63.030 62.645 0.384 RESID 26 (I): CB 37.930 37.930 38.556 -0.626 RESID 26 (I): H 7.750 7.750 7.947 -0.197 RESID 27 (I): N 131.110 131.110 129.852 1.258 RESID 27 (I): HA 4.380 4.380 4.178 0.202 RESID 27 (I): CA 58.830 58.830 59.654 -0.824 RESID 27 (I): CB 37.630 37.630 36.444 1.187 RESID 27 (I): H 8.270 8.270 8.458 -0.188 RESID 28 (L): N 129.410 129.410 129.117 0.293 RESID 28 (L): HA 4.660 4.660 4.546 0.114 RESID 28 (L): CA 52.530 52.530 53.274 -0.744 RESID 28 (L): CB 48.330 48.330 45.022 3.308 RESID 28 (L): H 8.500 8.500 8.257 0.243 RESID 29 (E): N 121.910 121.910 120.979 0.931 RESID 29 (E): HA 4.680 4.680 4.736 -0.056 RESID 29 (E): CA 53.930 53.930 53.287 0.643 RESID 29 (E): CB 33.030 33.030 32.510 0.520 RESID 29 (E): H 8.860 8.860 8.139 0.721 RESID 30 (C): N 125.710 125.710 120.389 5.321 RESID 30 (C): HA 4.020 4.020 4.954 -0.934 RESID 30 (C): CA 58.230 58.230 59.486 -1.256 RESID 30 (C): CB 31.730 31.730 27.069 4.661 RESID 30 (C): H 8.270 8.270 8.554 -0.284 RESID 31 (V): N 132.310 132.310 128.400 3.910 RESID 31 (V): HA 3.100 3.100 2.659 0.441 RESID 31 (V): CA 64.230 64.230 65.221 -0.991 RESID 31 (V): CB 31.630 31.630 31.810 -0.180 RESID 31 (V): H 8.860 8.860 7.840 1.020 RESID 32 (Y): N 124.310 124.310 117.116 7.194 RESID 32 (Y): HA 4.440 4.440 4.567 -0.127 RESID 32 (Y): CA 61.030 61.030 60.241 0.789 RESID 32 (Y): CB 40.130 40.130 37.712 2.418 RESID 32 (Y): H 8.590 8.590 7.395 1.195 RESID 33 (C): N 119.810 119.810 116.242 3.568 RESID 33 (C): HA 4.840 4.840 4.541 0.299 RESID 33 (C): CA 59.430 59.430 59.515 -0.085 RESID 33 (C): CB 32.230 32.230 28.642 3.588 RESID 33 (C): H 8.070 8.070 7.659 0.411 RESID 34 (K): N 119.910 119.910 114.887 5.023 RESID 34 (K): HA 4.190 4.190 3.891 0.299 RESID 34 (K): CA 57.830 57.830 57.304 0.526 RESID 34 (K): CB 29.330 29.330 29.467 -0.137 RESID 34 (K): H 7.860 7.860 7.905 -0.045 RESID 35 (Q): N 120.710 120.710 116.655 4.055 RESID 35 (Q): HA 4.360 4.360 4.489 -0.129 RESID 35 (Q): CA 55.430 55.430 54.541 0.889 RESID 35 (Q): CB 29.630 29.630 29.349 0.281 RESID 35 (Q): H 8.270 8.270 7.919 0.351 RESID 36 (Q): N 123.710 123.710 124.071 -0.361 RESID 36 (Q): HA 4.300 4.300 4.243 0.057 RESID 36 (Q): CA 56.730 56.730 56.395 0.335 RESID 36 (Q): CB 29.330 29.330 28.953 0.377 RESID 36 (Q): H 8.640 8.640 8.576 0.064 RESID 37 (L): N 131.310 131.310 125.754 5.556 RESID 37 (L): HA 4.110 4.110 4.132 -0.022 RESID 37 (L): CA 57.330 57.330 55.920 1.410 RESID 37 (L): CB 41.930 41.930 42.402 -0.472 RESID 37 (L): H 8.870 8.870 8.070 0.800 RESID 38 (L): N 126.310 126.310 124.242 2.068 RESID 38 (L): HA 4.310 4.310 4.402 -0.092 RESID 38 (L): CA 54.230 54.230 54.560 -0.330 RESID 38 (L): CB 43.130 43.130 43.476 -0.346 RESID 38 (L): H 9.850 9.850 8.224 1.626 RESID 39 (R): N 127.110 127.110 126.566 0.544 RESID 39 (R): HA 3.520 3.520 3.788 -0.268 RESID 39 (R): CA 57.830 57.830 59.390 -1.560 RESID 39 (R): CB 26.930 26.930 29.026 -2.096 RESID 39 (R): H 8.970 8.970 8.837 0.133 RESID 40 (R): N 115.810 115.810 119.715 -3.905 RESID 40 (R): HA 4.080 4.080 4.364 -0.284 RESID 40 (R): CA 59.130 59.130 59.948 -0.818 RESID 40 (R): CB 29.330 29.330 29.927 -0.598 RESID 40 (R): H 8.610 8.610 8.758 -0.148 RESID 41 (E): N 119.910 119.910 118.684 1.226 RESID 41 (E): HA 4.250 4.250 4.626 -0.376 RESID 41 (E): CA 59.030 59.030 58.190 0.840 RESID 41 (E): CB 30.330 30.330 29.222 1.108 RESID 41 (E): H 6.950 6.950 8.010 -1.060 RESID 42 (V): N 125.010 125.010 120.826 4.184 RESID 42 (V): HA 3.240 3.240 3.530 -0.290 RESID 42 (V): CA 67.630 67.630 66.433 1.197 RESID 42 (V): CB 31.330 31.330 31.537 -0.207 RESID 42 (V): H 7.820 7.820 7.971 -0.151 RESID 43 (Y): N 118.410 118.410 118.623 -0.213 RESID 43 (Y): HA 4.430 4.430 4.124 0.306 RESID 43 (Y): CA 58.830 58.830 61.366 -2.536 RESID 43 (Y): CB 36.730 36.730 37.531 -0.801 RESID 43 (Y): H 7.820 7.820 8.510 -0.690 RESID 44 (D): N 122.410 122.410 119.506 2.904 RESID 44 (D): HA 4.600 4.600 4.363 0.237 RESID 44 (D): CA 57.830 57.830 57.770 0.060 RESID 44 (D): CB 41.030 41.030 40.346 0.684 RESID 44 (D): H 8.540 8.540 7.988 0.552 RESID 45 (F): N 126.210 126.210 120.148 6.062 RESID 45 (F): HA 3.910 3.910 4.175 -0.265 RESID 45 (F): CA 62.630 62.630 61.871 0.759 RESID 45 (F): CB 39.330 39.330 39.139 0.191 RESID 45 (F): H 8.320 8.320 7.807 0.513 RESID 46 (A): N 119.110 119.110 119.646 -0.536 RESID 46 (A): HA 4.520 4.520 4.335 0.185 RESID 46 (A): CA 54.230 54.230 53.762 0.468 RESID 46 (A): CB 18.730 18.730 18.575 0.155 RESID 46 (A): H 7.740 7.740 7.778 -0.038 RESID 47 (R): N 124.010 124.010 118.617 5.393 RESID 47 (R): HA 4.050 4.050 4.255 -0.205 RESID 47 (R): CA 59.630 59.630 57.731 1.899 RESID 47 (R): CB 30.430 30.430 30.516 -0.086 RESID 47 (R): H 8.500 8.500 8.514 -0.014 RESID 48 (R): N 119.110 119.110 117.930 1.180 RESID 48 (R): HA 4.010 4.010 4.543 -0.533 RESID 48 (R): CA 57.130 57.130 54.891 2.239 RESID 48 (R): CB 31.130 31.130 32.109 -0.979 RESID 48 (R): H 7.940 7.940 7.874 0.066 RESID 49 (D): N 120.910 120.910 120.332 0.578 RESID 49 (D): HA 4.420 4.420 4.749 -0.329 RESID 49 (D): CA 54.530 54.530 53.569 0.961 RESID 49 (D): CB 39.930 39.930 40.740 -0.810 RESID 49 (D): H 7.950 7.950 8.281 -0.331 RESID 50 (L): N 118.410 118.410 123.284 -4.874 RESID 50 (L): HA 4.150 4.150 4.476 -0.326 RESID 50 (L): CA 54.230 54.230 53.305 0.925 RESID 50 (L): CB 41.130 41.130 43.050 -1.920 RESID 50 (L): H 6.640 6.640 7.628 -0.988 RESID 51 (C): N 117.410 117.410 117.632 -0.222 RESID 51 (C): HA 4.930 4.930 5.544 -0.614 RESID 51 (C): CA 58.930 58.930 55.491 3.439 RESID 51 (C): CB 28.630 28.630 29.493 -0.863 RESID 51 (C): H 8.030 8.030 8.196 -0.166 RESID 52 (I): N 125.110 125.110 123.254 1.856 RESID 52 (I): HA 4.010 4.010 4.291 -0.281 RESID 52 (I): CA 59.630 59.630 61.720 -2.090 RESID 52 (I): CB 37.330 37.330 38.809 -1.479 RESID 52 (I): H 8.500 8.500 8.512 -0.012 RESID 53 (V): N 127.010 127.010 124.099 2.911 RESID 53 (V): HA 4.370 4.370 4.552 -0.182 RESID 53 (V): CA 60.630 60.630 60.072 0.558 RESID 53 (V): CB 34.230 34.230 31.833 2.397 RESID 53 (V): H 8.130 8.130 8.208 -0.078 RESID 54 (Y): N 124.910 124.910 126.945 -2.035 RESID 54 (Y): HA 5.400 5.400 5.151 0.249 RESID 54 (Y): CA 57.330 57.330 57.508 -0.178 RESID 54 (Y): CB 41.030 41.030 39.312 1.718 RESID 54 (Y): H 8.700 8.700 8.437 0.263 RESID 55 (R): N 123.810 123.810 125.872 -2.062 RESID 55 (R): HA 4.640 4.640 4.224 0.416 RESID 55 (R): CA 55.430 55.430 55.752 -0.321 RESID 55 (R): CB 32.830 32.830 29.617 3.213 RESID 55 (R): H 8.870 8.870 8.428 0.442 RESID 56 (D): N 129.110 129.110 125.476 3.634 RESID 56 (D): HA 4.310 4.310 4.265 0.045 RESID 56 (D): CA 55.830 55.830 56.314 -0.484 RESID 56 (D): CB 40.130 40.130 40.162 -0.032 RESID 56 (D): H 9.620 9.620 8.481 1.139 RESID 57 (G): N 104.510 104.510 106.147 -1.637 RESID 57 (G): CA 45.630 45.630 45.451 0.179 RESID 57 (G): H 8.720 8.720 8.237 0.483 RESID 58 (N): N 122.210 122.210 119.524 2.686 RESID 58 (N): HA 5.400 5.400 5.210 0.190 RESID 58 (N): CA 50.330 50.330 50.506 -0.176 RESID 58 (N): CB 40.430 40.430 40.812 -0.382 RESID 58 (N): H 8.120 8.120 7.974 0.146 RESID 59 (P): HA 3.790 3.790 3.403 0.387 RESID 59 (P): CA 62.030 62.030 62.233 -0.204 RESID 59 (P): CB 33.530 33.530 30.774 2.756 RESID 60 (Y): N 119.810 119.810 122.682 -2.872 RESID 60 (Y): HA 4.360 4.360 4.495 -0.135 RESID 60 (Y): CA 58.230 58.230 56.227 2.003 RESID 60 (Y): CB 43.430 43.430 42.430 1.000 RESID 60 (Y): H 8.590 8.590 7.590 1.000 RESID 61 (A): N 123.810 123.810 122.237 1.573 RESID 61 (A): HA 4.420 4.420 4.089 0.331 RESID 61 (A): CA 49.330 49.330 49.465 -0.135 RESID 61 (A): CB 20.330 20.330 20.450 -0.120 RESID 61 (A): H 8.010 8.010 8.591 -0.581 RESID 62 (V): N 120.510 120.510 119.536 0.974 RESID 62 (V): HA 5.500 5.500 4.163 1.337 RESID 62 (V): CA 61.230 61.230 61.564 -0.334 RESID 62 (V): CB 36.330 36.330 32.548 3.782 RESID 62 (V): H 6.380 6.380 8.399 -2.019 RESID 63 (C): N 130.310 130.310 126.276 4.034 RESID 63 (C): HA 4.560 4.560 4.373 0.187 RESID 63 (C): CA 58.430 58.430 58.643 -0.213 RESID 63 (C): CB 31.130 31.130 28.593 2.537 RESID 63 (C): H 9.430 9.430 8.597 0.833 RESID 64 (D): N 121.110 121.110 121.075 0.035 RESID 64 (D): HA 4.410 4.410 4.318 0.092 RESID 64 (D): CA 58.230 58.230 57.991 0.239 RESID 64 (D): CB 42.330 42.330 41.081 1.250 RESID 64 (D): H 9.120 9.120 8.802 0.318 RESID 65 (K): N 122.110 122.110 119.467 2.643 RESID 65 (K): HA 4.010 4.010 4.232 -0.222 RESID 65 (K): CA 60.130 60.130 59.054 1.076 RESID 65 (K): CB 32.830 32.830 32.502 0.328 RESID 65 (K): H 8.330 8.330 7.752 0.578 RESID 66 (C): N 125.610 125.610 119.642 5.968 RESID 66 (C): HA 4.110 4.110 4.242 -0.132 RESID 66 (C): CA 63.530 63.530 62.024 1.506 RESID 66 (C): CB 30.730 30.730 25.761 4.969 RESID 66 (C): H 8.700 8.700 7.815 0.885 RESID 67 (L): N 125.310 125.310 121.912 3.398 RESID 67 (L): HA 4.000 4.000 4.114 -0.114 RESID 67 (L): CA 58.530 58.530 58.867 -0.337 RESID 67 (L): CB 42.130 42.130 42.304 -0.174 RESID 67 (L): H 8.470 8.470 8.494 -0.024 RESID 68 (K): N 119.010 119.010 116.246 2.764 RESID 68 (K): HA 3.980 3.980 4.265 -0.285 RESID 68 (K): CA 58.830 58.830 57.634 1.196 RESID 68 (K): CB 32.130 32.130 31.306 0.824 RESID 68 (K): H 7.810 7.810 7.846 -0.036 RESID 69 (F): N 121.710 121.710 119.527 2.183 RESID 69 (F): HA 4.280 4.280 4.097 0.183 RESID 69 (F): CA 59.930 59.930 61.283 -1.353 RESID 69 (F): CB 39.430 39.430 39.868 -0.438 RESID 69 (F): H 7.810 7.810 7.647 0.163 RESID 70 (Y): N 120.110 120.110 117.386 2.724 RESID 70 (Y): HA 4.320 4.320 4.811 -0.491 RESID 70 (Y): CA 60.330 60.330 57.164 3.166 RESID 70 (Y): CB 40.430 40.430 37.709 2.721 RESID 70 (Y): H 8.280 8.280 8.331 -0.051 RESID 71 (S): N 117.210 117.210 116.580 0.630 RESID 71 (S): HA 4.320 4.320 4.563 -0.243 RESID 71 (S): CA 60.130 60.130 59.535 0.595 RESID 71 (S): CB 63.630 63.630 64.132 -0.502 RESID 71 (S): H 7.870 7.870 8.474 -0.604 RESID 72 (K): N 122.810 122.810 123.506 -0.696 RESID 72 (K): HA 4.270 4.270 4.265 0.005 RESID 72 (K): CA 56.930 56.930 57.256 -0.326 RESID 72 (K): CB 32.630 32.630 32.663 -0.033 RESID 72 (K): H 7.800 7.800 8.268 -0.468 RESID 73 (I): N 121.610 121.610 119.361 2.249 RESID 73 (I): HA 4.110 4.110 4.333 -0.223 RESID 73 (I): CA 61.830 61.830 62.074 -0.244 RESID 73 (I): CB 38.630 38.630 37.630 1.000 RESID 73 (I): H 7.750 7.750 8.367 -0.617 RESID 74 (S): N 120.410 120.410 121.511 -1.101 RESID 74 (S): HA 4.300 4.300 4.893 -0.593 RESID 74 (S): CA 59.330 59.330 59.243 0.087 RESID 74 (S): CB 63.830 63.830 65.631 -1.801 RESID 74 (S): H 8.130 8.130 8.679 -0.549 RESID 75 (E): N 123.810 123.810 122.790 1.020 RESID 75 (E): HA 4.190 4.190 4.602 -0.412 RESID 75 (E): CA 57.330 57.330 56.048 1.282 RESID 75 (E): CB 30.130 30.130 30.131 -0.001 RESID 75 (E): H 8.270 8.270 8.607 -0.337 RESID 76 (Y): N 122.410 122.410 123.502 -1.092 RESID 76 (Y): HA 4.460 4.460 4.647 -0.187 RESID 76 (Y): CA 58.130 58.130 58.369 -0.239 RESID 76 (Y): CB 38.630 38.630 41.883 -3.252 RESID 76 (Y): H 7.980 7.980 8.505 -0.525 RESID 77 (R): N 124.710 124.710 121.424 3.286 RESID 77 (R): HA 4.200 4.200 4.969 -0.769 RESID 77 (R): CA 56.030 56.030 56.227 -0.197 RESID 77 (R): CB 31.030 31.030 29.855 1.175 RESID 77 (R): H 7.880 7.880 8.961 -1.081 RESID 78 (H): N 122.110 122.110 116.061 6.049 RESID 78 (H): HA 4.510 4.510 4.811 -0.301 RESID 78 (H): CA 56.330 56.330 55.478 0.852 RESID 78 (H): CB 30.830 30.830 29.740 1.090 RESID 78 (H): H 8.120 8.120 8.859 -0.739 RESID 79 (Y): N 123.610 123.610 121.928 1.682 RESID 79 (Y): HA 4.590 4.590 4.560 0.030 RESID 79 (Y): CA 57.830 57.830 58.149 -0.319 RESID 79 (Y): CB 39.130 39.130 38.546 0.584 RESID 79 (Y): H 7.970 7.970 8.342 -0.372 N HA C CA CB H RESID 1 (M): 6.795 -0.332 ----- 2.605 2.018 0.745 RESID 2 (F): -1.835 0.273 ----- -1.078 -0.159 0.476 RESID 3 (Q): 0.731 -0.242 ----- 1.363 0.395 0.251 RESID 4 (D): 3.908 -0.047 ----- -0.242 0.225 0.011 RESID 5 (P): ----- -0.369 ----- 0.535 0.301 ----- RESID 6 (Q): 5.439 0.219 ----- -0.317 2.286 -0.143 RESID 7 (E): 4.801 0.468 ----- -2.449 1.065 -0.718 RESID 8 (R): 6.218 0.160 ----- -1.975 -0.122 -0.653 RESID 9 (P): ----- -0.273 ----- 2.013 -0.118 ----- RESID 10 (R): 5.987 -0.098 ----- 1.274 1.359 0.017 RESID 11 (K): -0.560 0.275 ----- -0.834 1.390 0.370 RESID 12 (L): -1.168 0.013 ----- 0.207 0.550 0.927 RESID 13 (P): ----- -0.056 ----- 1.606 -0.353 ----- RESID 14 (Q): 1.053 0.049 ----- 0.354 0.415 -1.306 RESID 15 (L): 2.643 -0.175 ----- 0.785 0.276 0.249 RESID 16 (C): 0.055 -0.271 ----- 1.007 0.306 0.087 RESID 17 (T): 2.248 -0.014 ----- -0.327 0.313 0.056 RESID 18 (E): 4.906 -0.114 ----- 0.984 0.386 0.234 RESID 19 (L): 0.502 0.095 ----- -1.086 0.234 0.151 RESID 20 (Q): 2.880 -0.008 ----- -0.604 -0.272 0.187 RESID 21 (T): 3.435 0.316 ----- -1.591 -0.318 -0.118 RESID 22 (T): -1.171 0.221 ----- 0.054 2.718 0.813 RESID 23 (I): 4.053 0.137 ----- -0.420 0.874 0.813 RESID 24 (H): 5.886 -0.217 ----- 1.102 1.502 -0.391 RESID 25 (D): -1.192 0.148 ----- 0.286 1.328 -0.225 RESID 26 (I): 1.180 0.034 ----- 0.384 -0.626 -0.197 RESID 27 (I): 1.258 0.202 ----- -0.824 1.187 -0.188 RESID 28 (L): 0.293 0.114 ----- -0.744 3.308 0.243 RESID 29 (E): 0.931 -0.056 ----- 0.643 0.520 0.721 RESID 30 (C): 5.321 -0.934 ----- -1.256 4.661 -0.284 RESID 31 (V): 3.910 0.441 ----- -0.991 -0.180 1.020 RESID 32 (Y): 7.194 -0.127 ----- 0.789 2.418 1.195 RESID 33 (C): 3.568 0.299 ----- -0.085 3.588 0.411 RESID 34 (K): 5.023 0.299 ----- 0.526 -0.137 -0.045 RESID 35 (Q): 4.055 -0.129 ----- 0.889 0.281 0.351 RESID 36 (Q): -0.361 0.057 ----- 0.335 0.377 0.064 RESID 37 (L): 5.556 -0.022 ----- 1.410 -0.472 0.800 RESID 38 (L): 2.068 -0.092 ----- -0.330 -0.346 1.626 RESID 39 (R): 0.544 -0.268 ----- -1.560 -2.096 0.133 RESID 40 (R): -3.905 -0.284 ----- -0.818 -0.598 -0.148 RESID 41 (E): 1.226 -0.376 ----- 0.840 1.108 -1.060 RESID 42 (V): 4.184 -0.290 ----- 1.197 -0.207 -0.151 RESID 43 (Y): -0.213 0.306 ----- -2.536 -0.801 -0.690 RESID 44 (D): 2.904 0.237 ----- 0.060 0.684 0.552 RESID 45 (F): 6.062 -0.265 ----- 0.759 0.191 0.513 RESID 46 (A): -0.536 0.185 ----- 0.468 0.155 -0.038 RESID 47 (R): 5.393 -0.205 ----- 1.899 -0.086 -0.014 RESID 48 (R): 1.180 -0.533 ----- 2.239 -0.979 0.066 RESID 49 (D): 0.578 -0.329 ----- 0.961 -0.810 -0.331 RESID 50 (L): -4.874 -0.326 ----- 0.925 -1.920 -0.988 RESID 51 (C): -0.222 -0.614 ----- 3.439 -0.863 -0.166 RESID 52 (I): 1.856 -0.281 ----- -2.090 -1.479 -0.012 RESID 53 (V): 2.911 -0.182 ----- 0.558 2.397 -0.078 RESID 54 (Y): -2.035 0.249 ----- -0.178 1.718 0.263 RESID 55 (R): -2.062 0.416 ----- -0.321 3.213 0.442 RESID 56 (D): 3.634 0.045 ----- -0.484 -0.032 1.139 RESID 57 (G): -1.637 ----- ----- 0.179 ----- 0.483 RESID 58 (N): 2.686 0.190 ----- -0.176 -0.382 0.146 RESID 59 (P): ----- 0.387 ----- -0.204 2.756 ----- RESID 60 (Y): -2.872 -0.135 ----- 2.003 1.000 1.000 RESID 61 (A): 1.573 0.331 ----- -0.135 -0.120 -0.581 RESID 62 (V): 0.974 1.337 ----- -0.334 3.782 -2.019 RESID 63 (C): 4.034 0.187 ----- -0.213 2.537 0.833 RESID 64 (D): 0.035 0.092 ----- 0.239 1.250 0.318 RESID 65 (K): 2.643 -0.222 ----- 1.076 0.328 0.578 RESID 66 (C): 5.968 -0.132 ----- 1.506 4.969 0.885 RESID 67 (L): 3.398 -0.114 ----- -0.337 -0.174 -0.024 RESID 68 (K): 2.764 -0.285 ----- 1.196 0.824 -0.036 RESID 69 (F): 2.183 0.183 ----- -1.353 -0.438 0.163 RESID 70 (Y): 2.724 -0.491 ----- 3.166 2.721 -0.051 RESID 71 (S): 0.630 -0.243 ----- 0.595 -0.502 -0.604 RESID 72 (K): -0.696 0.005 ----- -0.326 -0.033 -0.468 RESID 73 (I): 2.249 -0.223 ----- -0.244 1.000 -0.617 RESID 74 (S): -1.101 -0.593 ----- 0.087 -1.801 -0.549 RESID 75 (E): 1.020 -0.412 ----- 1.282 -0.001 -0.337 RESID 76 (Y): -1.092 -0.187 ----- -0.239 -3.252 -0.525 RESID 77 (R): 3.286 -0.769 ----- -0.197 1.175 -1.081 RESID 78 (H): 6.049 -0.301 ----- 0.852 1.090 -0.739 RESID 79 (Y): 1.682 0.030 ----- -0.319 0.584 -0.372 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 75 Average Difference: -1.983 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 81 Average Difference: 0.055 +/- 0.327 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: 1.172 ppm Count: 80 Average Difference: -0.217 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 79 Average Difference: -0.613 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 75 Average Difference: -0.045 +/- 0.625 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.673 -0.383 RESID 0 (A): CA 52.530 52.530 51.610 0.920 RESID 0 (A): CB 19.730 19.730 19.994 -0.264 RESID 1 (M): N 122.210 122.210 120.106 2.104 RESID 1 (M): HA 4.300 4.300 4.589 -0.289 RESID 1 (M): CA 56.030 56.030 55.490 0.540 RESID 1 (M): CB 33.430 33.430 32.928 0.502 RESID 1 (M): H 8.370 8.370 7.722 0.648 RESID 2 (F): N 122.310 122.310 124.716 -2.406 RESID 2 (F): HA 4.630 4.630 4.701 -0.071 RESID 2 (F): CA 57.330 57.330 55.593 1.737 RESID 2 (F): CB 39.430 39.430 40.867 -1.437 RESID 2 (F): H 8.370 8.370 8.156 0.214 RESID 3 (Q): N 123.510 123.510 121.820 1.690 RESID 3 (Q): HA 4.180 4.180 4.230 -0.050 RESID 3 (Q): CA 56.130 56.130 55.973 0.157 RESID 3 (Q): CB 29.930 29.930 29.549 0.381 RESID 3 (Q): H 8.260 8.260 8.387 -0.127 RESID 4 (D): N 125.010 125.010 128.860 -3.850 RESID 4 (D): HA 4.790 4.790 4.836 -0.046 RESID 4 (D): CA 51.930 51.930 51.308 0.622 RESID 4 (D): CB 41.730 41.730 42.121 -0.391 RESID 4 (D): H 8.420 8.420 8.522 -0.102 RESID 5 (P): HA 4.120 4.120 4.531 -0.411 RESID 5 (P): CA 64.030 64.030 63.142 0.888 RESID 5 (P): CB 32.330 32.330 32.238 0.092 RESID 6 (Q): N 119.710 119.710 121.053 -1.343 RESID 6 (Q): HA 4.160 4.160 4.233 -0.073 RESID 6 (Q): CA 56.630 56.630 54.874 1.756 RESID 6 (Q): CB 29.330 29.330 26.564 2.766 RESID 6 (Q): H 8.430 8.430 7.879 0.551 RESID 7 (E): N 122.110 122.110 122.231 -0.121 RESID 7 (E): HA 4.200 4.200 3.718 0.482 RESID 7 (E): CA 56.030 56.030 58.188 -2.158 RESID 7 (E): CB 30.530 30.530 29.497 1.032 RESID 7 (E): H 7.940 7.940 8.259 -0.319 RESID 8 (R): N 123.410 123.410 113.819 9.591 RESID 8 (R): HA 4.400 4.400 4.164 0.236 RESID 8 (R): CA 54.130 54.130 56.135 -2.005 RESID 8 (R): CB 29.330 29.330 27.458 1.872 RESID 8 (R): H 7.660 7.660 7.836 -0.176 RESID 9 (P): HA 4.350 4.350 4.700 -0.350 RESID 9 (P): CA 63.530 63.530 62.671 0.859 RESID 9 (P): CB 32.630 32.630 32.718 -0.088 RESID 10 (R): N 123.810 123.810 117.155 6.655 RESID 10 (R): HA 4.670 4.670 4.672 -0.002 RESID 10 (R): CA 56.830 56.830 56.561 0.269 RESID 10 (R): CB 32.530 32.530 31.605 0.925 RESID 10 (R): H 8.710 8.710 8.752 -0.042 RESID 11 (K): N 118.410 118.410 119.426 -1.016 RESID 11 (K): HA 5.050 5.050 4.779 0.271 RESID 11 (K): CA 53.330 53.330 54.096 -0.766 RESID 11 (K): CB 35.430 35.430 34.251 1.179 RESID 11 (K): H 7.800 7.800 7.730 0.070 RESID 12 (L): N 125.010 125.010 126.224 -1.214 RESID 12 (L): HA 4.170 4.170 4.168 0.002 RESID 12 (L): CA 59.730 59.730 59.423 0.307 RESID 12 (L): CB 40.530 40.530 39.946 0.584 RESID 12 (L): H 10.210 10.210 9.166 1.044 RESID 13 (P): HA 4.220 4.220 4.288 -0.068 RESID 13 (P): CA 67.230 67.230 65.625 1.605 RESID 13 (P): CB 30.730 30.730 31.147 -0.417 RESID 14 (Q): N 117.810 117.810 116.648 1.162 RESID 14 (Q): HA 4.190 4.190 4.172 0.018 RESID 14 (Q): CA 59.030 59.030 58.432 0.598 RESID 14 (Q): CB 28.630 28.630 28.282 0.348 RESID 14 (Q): H 7.110 7.110 8.392 -1.282 RESID 15 (L): N 124.710 124.710 122.251 2.459 RESID 15 (L): HA 4.010 4.010 4.229 -0.219 RESID 15 (L): CA 58.330 58.330 57.410 0.921 RESID 15 (L): CB 42.030 42.030 41.826 0.204 RESID 15 (L): H 8.010 8.010 7.964 0.046 RESID 16 (C): N 117.210 117.210 117.594 -0.384 RESID 16 (C): HA 3.750 3.750 4.012 -0.262 RESID 16 (C): CA 64.730 64.730 63.676 1.054 RESID 16 (C): CB 26.230 26.230 25.858 0.371 RESID 16 (C): H 8.380 8.380 8.261 0.119 RESID 17 (T): N 117.810 117.810 115.612 2.198 RESID 17 (T): HA 4.000 4.000 3.966 0.034 RESID 17 (T): CA 66.830 66.830 66.884 -0.054 RESID 17 (T): CB 68.830 68.830 68.569 0.261 RESID 17 (T): H 7.720 7.720 7.725 -0.005 RESID 18 (E): N 125.410 125.410 120.744 4.666 RESID 18 (E): HA 4.070 4.070 4.145 -0.075 RESID 18 (E): CA 59.730 59.730 58.491 1.239 RESID 18 (E): CB 29.730 29.730 29.727 0.003 RESID 18 (E): H 8.010 8.010 7.926 0.084 RESID 19 (L): N 118.810 118.810 118.059 0.751 RESID 19 (L): HA 4.300 4.300 4.221 0.079 RESID 19 (L): CA 54.830 54.830 55.739 -0.909 RESID 19 (L): CB 42.330 42.330 42.027 0.303 RESID 19 (L): H 8.010 8.010 7.806 0.204 RESID 20 (Q): N 118.310 118.310 114.980 3.330 RESID 20 (Q): HA 3.950 3.950 4.061 -0.111 RESID 20 (Q): CA 56.730 56.730 56.975 -0.245 RESID 20 (Q): CB 26.130 26.130 26.208 -0.078 RESID 20 (Q): H 7.860 7.860 7.566 0.294 RESID 21 (T): N 115.910 115.910 111.531 4.379 RESID 21 (T): HA 4.950 4.950 4.603 0.347 RESID 21 (T): CA 58.530 58.530 59.672 -1.142 RESID 21 (T): CB 70.330 70.330 70.108 0.222 RESID 21 (T): H 8.250 8.250 8.274 -0.024 RESID 22 (T): N 112.810 112.810 113.869 -1.059 RESID 22 (T): HA 4.880 4.880 4.588 0.292 RESID 22 (T): CA 59.730 59.730 60.277 -0.547 RESID 22 (T): CB 74.130 74.130 70.885 3.244 RESID 22 (T): H 8.660 8.660 7.904 0.756 RESID 23 (I): N 123.710 123.710 119.709 4.001 RESID 23 (I): HA 3.780 3.780 3.730 0.050 RESID 23 (I): CA 63.430 63.430 63.702 -0.272 RESID 23 (I): CB 38.630 38.630 37.873 0.757 RESID 23 (I): H 9.060 9.060 8.110 0.950 RESID 24 (H): N 119.510 119.510 113.832 5.678 RESID 24 (H): HA 4.440 4.440 4.919 -0.479 RESID 24 (H): CA 57.030 57.030 54.953 2.077 RESID 24 (H): CB 30.830 30.830 28.741 2.089 RESID 24 (H): H 7.040 7.040 7.580 -0.540 RESID 25 (D): N 116.810 116.810 118.889 -2.079 RESID 25 (D): HA 4.760 4.760 4.631 0.129 RESID 25 (D): CA 54.430 54.430 54.768 -0.338 RESID 25 (D): CB 44.330 44.330 43.160 1.171 RESID 25 (D): H 7.250 7.250 7.503 -0.253 RESID 26 (I): N 123.210 123.210 121.435 1.775 RESID 26 (I): HA 3.930 3.930 3.890 0.040 RESID 26 (I): CA 63.030 63.030 63.034 -0.004 RESID 26 (I): CB 37.930 37.930 38.632 -0.702 RESID 26 (I): H 7.750 7.750 7.820 -0.070 RESID 27 (I): N 131.110 131.110 129.034 2.076 RESID 27 (I): HA 4.380 4.380 4.142 0.238 RESID 27 (I): CA 58.830 58.830 59.856 -1.026 RESID 27 (I): CB 37.630 37.630 36.700 0.930 RESID 27 (I): H 8.270 8.270 8.372 -0.102 RESID 28 (L): N 129.410 129.410 128.723 0.687 RESID 28 (L): HA 4.660 4.660 4.616 0.044 RESID 28 (L): CA 52.530 52.530 53.285 -0.756 RESID 28 (L): CB 48.330 48.330 45.586 2.744 RESID 28 (L): H 8.500 8.500 8.383 0.117 RESID 29 (E): N 121.910 121.910 121.300 0.610 RESID 29 (E): HA 4.680 4.680 4.698 -0.018 RESID 29 (E): CA 53.930 53.930 53.479 0.451 RESID 29 (E): CB 33.030 33.030 32.366 0.664 RESID 29 (E): H 8.860 8.860 8.187 0.673 RESID 30 (C): N 125.710 125.710 119.684 6.026 RESID 30 (C): HA 4.020 4.020 5.011 -0.991 RESID 30 (C): CA 58.230 58.230 59.415 -1.185 RESID 30 (C): CB 31.730 31.730 28.319 3.411 RESID 30 (C): H 8.270 8.270 8.613 -0.343 RESID 31 (V): N 132.310 132.310 127.355 4.955 RESID 31 (V): HA 3.100 3.100 3.278 -0.178 RESID 31 (V): CA 64.230 64.230 64.395 -0.165 RESID 31 (V): CB 31.630 31.630 31.769 -0.139 RESID 31 (V): H 8.860 8.860 8.270 0.590 RESID 32 (Y): N 124.310 124.310 118.721 5.589 RESID 32 (Y): HA 4.440 4.440 4.632 -0.192 RESID 32 (Y): CA 61.030 61.030 59.898 1.132 RESID 32 (Y): CB 40.130 40.130 39.070 1.060 RESID 32 (Y): H 8.590 8.590 7.571 1.019 RESID 33 (C): N 119.810 119.810 114.067 5.743 RESID 33 (C): HA 4.840 4.840 4.798 0.042 RESID 33 (C): CA 59.430 59.430 58.967 0.463 RESID 33 (C): CB 32.230 32.230 28.037 4.193 RESID 33 (C): H 8.070 8.070 8.041 0.029 RESID 34 (K): N 119.910 119.910 118.675 1.235 RESID 34 (K): HA 4.190 4.190 3.848 0.342 RESID 34 (K): CA 57.830 57.830 57.308 0.522 RESID 34 (K): CB 29.330 29.330 30.409 -1.079 RESID 34 (K): H 7.860 7.860 8.108 -0.248 RESID 35 (Q): N 120.710 120.710 117.243 3.467 RESID 35 (Q): HA 4.360 4.360 4.389 -0.029 RESID 35 (Q): CA 55.430 55.430 53.968 1.462 RESID 35 (Q): CB 29.630 29.630 30.663 -1.033 RESID 35 (Q): H 8.270 8.270 7.769 0.501 RESID 36 (Q): N 123.710 123.710 122.214 1.496 RESID 36 (Q): HA 4.300 4.300 4.092 0.208 RESID 36 (Q): CA 56.730 56.730 56.586 0.144 RESID 36 (Q): CB 29.330 29.330 29.090 0.240 RESID 36 (Q): H 8.640 8.640 8.569 0.071 RESID 37 (L): N 131.310 131.310 127.411 3.899 RESID 37 (L): HA 4.110 4.110 4.185 -0.075 RESID 37 (L): CA 57.330 57.330 55.609 1.721 RESID 37 (L): CB 41.930 41.930 42.570 -0.640 RESID 37 (L): H 8.870 8.870 7.981 0.889 RESID 38 (L): N 126.310 126.310 123.972 2.338 RESID 38 (L): HA 4.310 4.310 4.295 0.015 RESID 38 (L): CA 54.230 54.230 54.665 -0.435 RESID 38 (L): CB 43.130 43.130 43.092 0.038 RESID 38 (L): H 9.850 9.850 8.335 1.515 RESID 39 (R): N 127.110 127.110 125.528 1.582 RESID 39 (R): HA 3.520 3.520 3.790 -0.270 RESID 39 (R): CA 57.830 57.830 59.892 -2.062 RESID 39 (R): CB 26.930 26.930 29.806 -2.876 RESID 39 (R): H 8.970 8.970 8.924 0.046 RESID 40 (R): N 115.810 115.810 117.675 -1.865 RESID 40 (R): HA 4.080 4.080 4.281 -0.201 RESID 40 (R): CA 59.130 59.130 59.183 -0.053 RESID 40 (R): CB 29.330 29.330 29.244 0.086 RESID 40 (R): H 8.610 8.610 8.673 -0.063 RESID 41 (E): N 119.910 119.910 119.037 0.873 RESID 41 (E): HA 4.250 4.250 4.571 -0.321 RESID 41 (E): CA 59.030 59.030 58.353 0.677 RESID 41 (E): CB 30.330 30.330 29.027 1.303 RESID 41 (E): H 6.950 6.950 7.872 -0.922 RESID 42 (V): N 125.010 125.010 120.269 4.741 RESID 42 (V): HA 3.240 3.240 3.554 -0.314 RESID 42 (V): CA 67.630 67.630 66.352 1.278 RESID 42 (V): CB 31.330 31.330 31.387 -0.057 RESID 42 (V): H 7.820 7.820 7.908 -0.088 RESID 43 (Y): N 118.410 118.410 118.249 0.161 RESID 43 (Y): HA 4.430 4.430 4.143 0.287 RESID 43 (Y): CA 58.830 58.830 61.379 -2.549 RESID 43 (Y): CB 36.730 36.730 37.600 -0.870 RESID 43 (Y): H 7.820 7.820 8.001 -0.181 RESID 44 (D): N 122.410 122.410 120.133 2.277 RESID 44 (D): HA 4.600 4.600 4.296 0.304 RESID 44 (D): CA 57.830 57.830 58.075 -0.245 RESID 44 (D): CB 41.030 41.030 40.464 0.566 RESID 44 (D): H 8.540 8.540 7.883 0.657 RESID 45 (F): N 126.210 126.210 119.315 6.895 RESID 45 (F): HA 3.910 3.910 4.109 -0.199 RESID 45 (F): CA 62.630 62.630 62.001 0.629 RESID 45 (F): CB 39.330 39.330 39.086 0.244 RESID 45 (F): H 8.320 8.320 7.816 0.504 RESID 46 (A): N 119.110 119.110 119.168 -0.058 RESID 46 (A): HA 4.520 4.520 4.317 0.203 RESID 46 (A): CA 54.230 54.230 53.898 0.332 RESID 46 (A): CB 18.730 18.730 18.579 0.151 RESID 46 (A): H 7.740 7.740 7.779 -0.039 RESID 47 (R): N 124.010 124.010 118.036 5.974 RESID 47 (R): HA 4.050 4.050 4.326 -0.276 RESID 47 (R): CA 59.630 59.630 57.048 2.582 RESID 47 (R): CB 30.430 30.430 30.477 -0.046 RESID 47 (R): H 8.500 8.500 8.244 0.256 RESID 48 (R): N 119.110 119.110 118.479 0.631 RESID 48 (R): HA 4.010 4.010 4.483 -0.473 RESID 48 (R): CA 57.130 57.130 54.866 2.264 RESID 48 (R): CB 31.130 31.130 31.801 -0.671 RESID 48 (R): H 7.940 7.940 7.871 0.069 RESID 49 (D): N 120.910 120.910 119.711 1.199 RESID 49 (D): HA 4.420 4.420 4.738 -0.318 RESID 49 (D): CA 54.530 54.530 53.679 0.851 RESID 49 (D): CB 39.930 39.930 40.580 -0.649 RESID 49 (D): H 7.950 7.950 8.246 -0.296 RESID 50 (L): N 118.410 118.410 121.533 -3.123 RESID 50 (L): HA 4.150 4.150 4.452 -0.302 RESID 50 (L): CA 54.230 54.230 53.378 0.852 RESID 50 (L): CB 41.130 41.130 43.715 -2.585 RESID 50 (L): H 6.640 6.640 7.299 -0.659 RESID 51 (C): N 117.410 117.410 117.133 0.277 RESID 51 (C): HA 4.930 4.930 5.183 -0.253 RESID 51 (C): CA 58.930 58.930 56.474 2.456 RESID 51 (C): CB 28.630 28.630 30.754 -2.124 RESID 51 (C): H 8.030 8.030 8.112 -0.082 RESID 52 (I): N 125.110 125.110 124.497 0.613 RESID 52 (I): HA 4.010 4.010 4.260 -0.250 RESID 52 (I): CA 59.630 59.630 61.902 -2.272 RESID 52 (I): CB 37.330 37.330 39.229 -1.899 RESID 52 (I): H 8.500 8.500 8.853 -0.353 RESID 53 (V): N 127.010 127.010 123.623 3.387 RESID 53 (V): HA 4.370 4.370 4.593 -0.223 RESID 53 (V): CA 60.630 60.630 60.681 -0.051 RESID 53 (V): CB 34.230 34.230 32.486 1.744 RESID 53 (V): H 8.130 8.130 8.121 0.009 RESID 54 (Y): N 124.910 124.910 127.121 -2.211 RESID 54 (Y): HA 5.400 5.400 5.214 0.186 RESID 54 (Y): CA 57.330 57.330 57.572 -0.242 RESID 54 (Y): CB 41.030 41.030 39.285 1.745 RESID 54 (Y): H 8.700 8.700 8.638 0.062 RESID 55 (R): N 123.810 123.810 125.494 -1.684 RESID 55 (R): HA 4.640 4.640 4.422 0.218 RESID 55 (R): CA 55.430 55.430 55.742 -0.312 RESID 55 (R): CB 32.830 32.830 30.636 2.194 RESID 55 (R): H 8.870 8.870 8.355 0.515 RESID 56 (D): N 129.110 129.110 125.993 3.117 RESID 56 (D): HA 4.310 4.310 4.309 0.001 RESID 56 (D): CA 55.830 55.830 56.550 -0.720 RESID 56 (D): CB 40.130 40.130 40.029 0.101 RESID 56 (D): H 9.620 9.620 9.155 0.465 RESID 57 (G): N 104.510 104.510 108.624 -4.114 RESID 57 (G): CA 45.630 45.630 45.105 0.525 RESID 57 (G): H 8.720 8.720 8.436 0.284 RESID 58 (N): N 122.210 122.210 118.664 3.546 RESID 58 (N): HA 5.400 5.400 5.145 0.255 RESID 58 (N): CA 50.330 50.330 50.860 -0.530 RESID 58 (N): CB 40.430 40.430 41.122 -0.692 RESID 58 (N): H 8.120 8.120 7.884 0.236 RESID 59 (P): HA 3.790 3.790 3.483 0.307 RESID 59 (P): CA 62.030 62.030 62.183 -0.153 RESID 59 (P): CB 33.530 33.530 30.992 2.538 RESID 60 (Y): N 119.810 119.810 122.534 -2.724 RESID 60 (Y): HA 4.360 4.360 4.505 -0.145 RESID 60 (Y): CA 58.230 58.230 56.279 1.951 RESID 60 (Y): CB 43.430 43.430 42.495 0.935 RESID 60 (Y): H 8.590 8.590 7.551 1.039 RESID 61 (A): N 123.810 123.810 122.002 1.808 RESID 61 (A): HA 4.420 4.420 4.157 0.263 RESID 61 (A): CA 49.330 49.330 49.252 0.079 RESID 61 (A): CB 20.330 20.330 20.666 -0.336 RESID 61 (A): H 8.010 8.010 8.846 -0.836 RESID 62 (V): N 120.510 120.510 118.696 1.814 RESID 62 (V): HA 5.500 5.500 4.452 1.048 RESID 62 (V): CA 61.230 61.230 61.588 -0.358 RESID 62 (V): CB 36.330 36.330 32.444 3.886 RESID 62 (V): H 6.380 6.380 8.468 -2.088 RESID 63 (C): N 130.310 130.310 125.725 4.585 RESID 63 (C): HA 4.560 4.560 4.590 -0.030 RESID 63 (C): CA 58.430 58.430 57.612 0.818 RESID 63 (C): CB 31.130 31.130 29.143 1.987 RESID 63 (C): H 9.430 9.430 8.619 0.811 RESID 64 (D): N 121.110 121.110 120.731 0.379 RESID 64 (D): HA 4.410 4.410 4.239 0.171 RESID 64 (D): CA 58.230 58.230 58.439 -0.209 RESID 64 (D): CB 42.330 42.330 40.853 1.477 RESID 64 (D): H 9.120 9.120 8.778 0.342 RESID 65 (K): N 122.110 122.110 118.362 3.748 RESID 65 (K): HA 4.010 4.010 3.866 0.144 RESID 65 (K): CA 60.130 60.130 58.798 1.332 RESID 65 (K): CB 32.830 32.830 32.400 0.430 RESID 65 (K): H 8.330 8.330 7.849 0.481 RESID 66 (C): N 125.610 125.610 116.869 8.741 RESID 66 (C): HA 4.110 4.110 4.618 -0.508 RESID 66 (C): CA 63.530 63.530 60.531 2.999 RESID 66 (C): CB 30.730 30.730 26.555 4.175 RESID 66 (C): H 8.700 8.700 7.767 0.933 RESID 67 (L): N 125.310 125.310 122.591 2.719 RESID 67 (L): HA 4.000 4.000 4.063 -0.063 RESID 67 (L): CA 58.530 58.530 57.920 0.610 RESID 67 (L): CB 42.130 42.130 41.864 0.266 RESID 67 (L): H 8.470 8.470 8.778 -0.308 RESID 68 (K): N 119.010 119.010 116.275 2.735 RESID 68 (K): HA 3.980 3.980 4.156 -0.176 RESID 68 (K): CA 58.830 58.830 58.120 0.710 RESID 68 (K): CB 32.130 32.130 31.631 0.499 RESID 68 (K): H 7.810 7.810 7.475 0.335 RESID 69 (F): N 121.710 121.710 120.256 1.454 RESID 69 (F): HA 4.280 4.280 4.214 0.066 RESID 69 (F): CA 59.930 59.930 59.646 0.284 RESID 69 (F): CB 39.430 39.430 38.516 0.914 RESID 69 (F): H 7.810 7.810 7.213 0.597 RESID 70 (Y): N 120.110 120.110 116.295 3.815 RESID 70 (Y): HA 4.320 4.320 4.617 -0.297 RESID 70 (Y): CA 60.330 60.330 57.897 2.433 RESID 70 (Y): CB 40.430 40.430 37.040 3.390 RESID 70 (Y): H 8.280 8.280 8.829 -0.549 RESID 71 (S): N 117.210 117.210 115.307 1.903 RESID 71 (S): HA 4.320 4.320 4.312 0.008 RESID 71 (S): CA 60.130 60.130 60.431 -0.301 RESID 71 (S): CB 63.630 63.630 63.141 0.489 RESID 71 (S): H 7.870 7.870 7.886 -0.016 RESID 72 (K): N 122.810 122.810 121.247 1.563 RESID 72 (K): HA 4.270 4.270 4.230 0.040 RESID 72 (K): CA 56.930 56.930 57.286 -0.356 RESID 72 (K): CB 32.630 32.630 32.901 -0.271 RESID 72 (K): H 7.800 7.800 7.740 0.060 RESID 73 (I): N 121.610 121.610 121.045 0.565 RESID 73 (I): HA 4.110 4.110 4.172 -0.062 RESID 73 (I): CA 61.830 61.830 61.806 0.024 RESID 73 (I): CB 38.630 38.630 36.939 1.691 RESID 73 (I): H 7.750 7.750 7.635 0.115 RESID 74 (S): N 120.410 120.410 119.957 0.453 RESID 74 (S): HA 4.300 4.300 4.784 -0.484 RESID 74 (S): CA 59.330 59.330 59.363 -0.033 RESID 74 (S): CB 63.830 63.830 65.722 -1.892 RESID 74 (S): H 8.130 8.130 8.187 -0.057 RESID 75 (E): N 123.810 123.810 122.140 1.670 RESID 75 (E): HA 4.190 4.190 4.193 -0.003 RESID 75 (E): CA 57.330 57.330 57.897 -0.567 RESID 75 (E): CB 30.130 30.130 30.104 0.026 RESID 75 (E): H 8.270 8.270 8.286 -0.016 RESID 76 (Y): N 122.410 122.410 120.173 2.237 RESID 76 (Y): HA 4.460 4.460 4.339 0.121 RESID 76 (Y): CA 58.130 58.130 59.179 -1.050 RESID 76 (Y): CB 38.630 38.630 38.538 0.091 RESID 76 (Y): H 7.980 7.980 8.066 -0.086 RESID 77 (R): N 124.710 124.710 125.547 -0.837 RESID 77 (R): HA 4.200 4.200 4.179 0.021 RESID 77 (R): CA 56.030 56.030 55.405 0.625 RESID 77 (R): CB 31.030 31.030 31.475 -0.445 RESID 77 (R): H 7.880 7.880 8.249 -0.369 RESID 78 (H): N 122.110 122.110 112.314 9.796 RESID 78 (H): HA 4.510 4.510 4.135 0.375 RESID 78 (H): CA 56.330 56.330 56.259 0.071 RESID 78 (H): CB 30.830 30.830 26.836 3.994 RESID 78 (H): H 8.120 8.120 7.995 0.125 RESID 79 (Y): N 123.610 123.610 118.812 4.798 RESID 79 (Y): HA 4.590 4.590 4.723 -0.133 RESID 79 (Y): CA 57.830 57.830 56.576 1.254 RESID 79 (Y): CB 39.130 39.130 40.496 -1.366 RESID 79 (Y): H 7.970 7.970 7.852 0.118 N HA C CA CB H RESID 1 (M): 2.104 -0.289 ----- 0.540 0.502 0.648 RESID 2 (F): -2.406 -0.071 ----- 1.737 -1.437 0.214 RESID 3 (Q): 1.690 -0.050 ----- 0.157 0.381 -0.127 RESID 4 (D): -3.850 -0.046 ----- 0.622 -0.391 -0.102 RESID 5 (P): ----- -0.411 ----- 0.888 0.092 ----- RESID 6 (Q): -1.343 -0.073 ----- 1.756 2.766 0.551 RESID 7 (E): -0.121 0.482 ----- -2.158 1.032 -0.319 RESID 8 (R): 9.591 0.236 ----- -2.005 1.872 -0.176 RESID 9 (P): ----- -0.350 ----- 0.859 -0.088 ----- RESID 10 (R): 6.655 -0.002 ----- 0.269 0.925 -0.042 RESID 11 (K): -1.016 0.271 ----- -0.766 1.179 0.070 RESID 12 (L): -1.214 0.002 ----- 0.307 0.584 1.044 RESID 13 (P): ----- -0.068 ----- 1.605 -0.417 ----- RESID 14 (Q): 1.162 0.018 ----- 0.598 0.348 -1.282 RESID 15 (L): 2.459 -0.219 ----- 0.921 0.204 0.046 RESID 16 (C): -0.384 -0.262 ----- 1.054 0.371 0.119 RESID 17 (T): 2.198 0.034 ----- -0.054 0.261 -0.005 RESID 18 (E): 4.666 -0.075 ----- 1.239 0.003 0.084 RESID 19 (L): 0.751 0.079 ----- -0.909 0.303 0.204 RESID 20 (Q): 3.330 -0.111 ----- -0.245 -0.078 0.294 RESID 21 (T): 4.379 0.347 ----- -1.142 0.222 -0.024 RESID 22 (T): -1.059 0.292 ----- -0.547 3.244 0.756 RESID 23 (I): 4.001 0.050 ----- -0.272 0.757 0.950 RESID 24 (H): 5.678 -0.479 ----- 2.077 2.089 -0.540 RESID 25 (D): -2.079 0.129 ----- -0.338 1.171 -0.253 RESID 26 (I): 1.775 0.040 ----- -0.004 -0.702 -0.070 RESID 27 (I): 2.076 0.238 ----- -1.026 0.930 -0.102 RESID 28 (L): 0.687 0.044 ----- -0.756 2.744 0.117 RESID 29 (E): 0.610 -0.018 ----- 0.451 0.664 0.673 RESID 30 (C): 6.026 -0.991 ----- -1.185 3.411 -0.343 RESID 31 (V): 4.955 -0.178 ----- -0.165 -0.139 0.590 RESID 32 (Y): 5.589 -0.192 ----- 1.132 1.060 1.019 RESID 33 (C): 5.743 0.042 ----- 0.463 4.193 0.029 RESID 34 (K): 1.235 0.342 ----- 0.522 -1.079 -0.248 RESID 35 (Q): 3.467 -0.029 ----- 1.462 -1.033 0.501 RESID 36 (Q): 1.496 0.208 ----- 0.144 0.240 0.071 RESID 37 (L): 3.899 -0.075 ----- 1.721 -0.640 0.889 RESID 38 (L): 2.338 0.015 ----- -0.435 0.038 1.515 RESID 39 (R): 1.582 -0.270 ----- -2.062 -2.876 0.046 RESID 40 (R): -1.865 -0.201 ----- -0.053 0.086 -0.063 RESID 41 (E): 0.873 -0.321 ----- 0.677 1.303 -0.922 RESID 42 (V): 4.741 -0.314 ----- 1.278 -0.057 -0.088 RESID 43 (Y): 0.161 0.287 ----- -2.549 -0.870 -0.181 RESID 44 (D): 2.277 0.304 ----- -0.245 0.566 0.657 RESID 45 (F): 6.895 -0.199 ----- 0.629 0.244 0.504 RESID 46 (A): -0.058 0.203 ----- 0.332 0.151 -0.039 RESID 47 (R): 5.974 -0.276 ----- 2.582 -0.046 0.256 RESID 48 (R): 0.631 -0.473 ----- 2.264 -0.671 0.069 RESID 49 (D): 1.199 -0.318 ----- 0.851 -0.649 -0.296 RESID 50 (L): -3.123 -0.302 ----- 0.852 -2.585 -0.659 RESID 51 (C): 0.277 -0.253 ----- 2.456 -2.124 -0.082 RESID 52 (I): 0.613 -0.250 ----- -2.272 -1.899 -0.353 RESID 53 (V): 3.387 -0.223 ----- -0.051 1.744 0.009 RESID 54 (Y): -2.211 0.186 ----- -0.242 1.745 0.062 RESID 55 (R): -1.684 0.218 ----- -0.312 2.194 0.515 RESID 56 (D): 3.117 0.001 ----- -0.720 0.101 0.465 RESID 57 (G): -4.114 ----- ----- 0.525 ----- 0.284 RESID 58 (N): 3.546 0.255 ----- -0.530 -0.692 0.236 RESID 59 (P): ----- 0.307 ----- -0.153 2.538 ----- RESID 60 (Y): -2.724 -0.145 ----- 1.951 0.935 1.039 RESID 61 (A): 1.808 0.263 ----- 0.079 -0.336 -0.836 RESID 62 (V): 1.814 1.048 ----- -0.358 3.886 -2.088 RESID 63 (C): 4.585 -0.030 ----- 0.818 1.987 0.811 RESID 64 (D): 0.379 0.171 ----- -0.209 1.477 0.342 RESID 65 (K): 3.748 0.144 ----- 1.332 0.430 0.481 RESID 66 (C): 8.741 -0.508 ----- 2.999 4.175 0.933 RESID 67 (L): 2.719 -0.063 ----- 0.610 0.266 -0.308 RESID 68 (K): 2.735 -0.176 ----- 0.710 0.499 0.335 RESID 69 (F): 1.454 0.066 ----- 0.284 0.914 0.597 RESID 70 (Y): 3.815 -0.297 ----- 2.433 3.390 -0.549 RESID 71 (S): 1.903 0.008 ----- -0.301 0.489 -0.016 RESID 72 (K): 1.563 0.040 ----- -0.356 -0.271 0.060 RESID 73 (I): 0.565 -0.062 ----- 0.024 1.691 0.115 RESID 74 (S): 0.453 -0.484 ----- -0.033 -1.892 -0.057 RESID 75 (E): 1.670 -0.003 ----- -0.567 0.026 -0.016 RESID 76 (Y): 2.237 0.121 ----- -1.050 0.091 -0.086 RESID 77 (R): -0.837 0.021 ----- 0.625 -0.445 -0.369 RESID 78 (H): 9.796 0.375 ----- 0.071 3.994 0.125 RESID 79 (Y): 4.798 -0.133 ----- 1.254 -1.366 0.118 DATA CS_STAT_INFO N RMS: 3.533 ppm Count: 75 Average Difference: -1.980 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 81 Average Difference: 0.040 +/- 0.284 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: 1.159 ppm Count: 80 Average Difference: -0.288 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 79 Average Difference: -0.550 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 75 Average Difference: -0.104 +/- 0.548 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.516 -0.226 RESID 0 (A): CA 52.530 52.530 51.531 0.999 RESID 0 (A): CB 19.730 19.730 20.175 -0.445 RESID 1 (M): N 122.210 122.210 118.216 3.994 RESID 1 (M): HA 4.300 4.300 4.346 -0.046 RESID 1 (M): CA 56.030 56.030 56.053 -0.023 RESID 1 (M): CB 33.430 33.430 31.700 1.730 RESID 1 (M): H 8.370 8.370 8.246 0.124 RESID 2 (F): N 122.310 122.310 128.135 -5.825 RESID 2 (F): HA 4.630 4.630 4.824 -0.194 RESID 2 (F): CA 57.330 57.330 56.610 0.720 RESID 2 (F): CB 39.430 39.430 39.546 -0.116 RESID 2 (F): H 8.370 8.370 8.993 -0.623 RESID 3 (Q): N 123.510 123.510 123.282 0.228 RESID 3 (Q): HA 4.180 4.180 4.534 -0.354 RESID 3 (Q): CA 56.130 56.130 53.575 2.555 RESID 3 (Q): CB 29.930 29.930 31.245 -1.315 RESID 3 (Q): H 8.260 8.260 7.591 0.669 RESID 4 (D): N 125.010 125.010 120.303 4.707 RESID 4 (D): HA 4.790 4.790 4.421 0.369 RESID 4 (D): CA 51.930 51.930 52.845 -0.915 RESID 4 (D): CB 41.730 41.730 41.274 0.456 RESID 4 (D): H 8.420 8.420 8.401 0.019 RESID 5 (P): HA 4.120 4.120 4.279 -0.159 RESID 5 (P): CA 64.030 64.030 64.025 0.005 RESID 5 (P): CB 32.330 32.330 32.113 0.217 RESID 6 (Q): N 119.710 119.710 119.189 0.521 RESID 6 (Q): HA 4.160 4.160 4.421 -0.261 RESID 6 (Q): CA 56.630 56.630 54.457 2.173 RESID 6 (Q): CB 29.330 29.330 25.570 3.760 RESID 6 (Q): H 8.430 8.430 7.595 0.835 RESID 7 (E): N 122.110 122.110 121.124 0.986 RESID 7 (E): HA 4.200 4.200 3.891 0.309 RESID 7 (E): CA 56.030 56.030 57.139 -1.109 RESID 7 (E): CB 30.530 30.530 29.954 0.576 RESID 7 (E): H 7.940 7.940 8.468 -0.528 RESID 8 (R): N 123.410 123.410 115.251 8.159 RESID 8 (R): HA 4.400 4.400 4.254 0.146 RESID 8 (R): CA 54.130 54.130 56.180 -2.050 RESID 8 (R): CB 29.330 29.330 28.194 1.136 RESID 8 (R): H 7.660 7.660 8.272 -0.612 RESID 9 (P): HA 4.350 4.350 4.550 -0.200 RESID 9 (P): CA 63.530 63.530 62.937 0.593 RESID 9 (P): CB 32.630 32.630 32.880 -0.250 RESID 10 (R): N 123.810 123.810 115.938 7.872 RESID 10 (R): HA 4.670 4.670 4.676 -0.006 RESID 10 (R): CA 56.830 56.830 55.408 1.422 RESID 10 (R): CB 32.530 32.530 31.321 1.209 RESID 10 (R): H 8.710 8.710 8.665 0.045 RESID 11 (K): N 118.410 118.410 119.505 -1.095 RESID 11 (K): HA 5.050 5.050 4.821 0.229 RESID 11 (K): CA 53.330 53.330 54.040 -0.710 RESID 11 (K): CB 35.430 35.430 34.246 1.184 RESID 11 (K): H 7.800 7.800 7.719 0.081 RESID 12 (L): N 125.010 125.010 126.228 -1.218 RESID 12 (L): HA 4.170 4.170 4.213 -0.043 RESID 12 (L): CA 59.730 59.730 59.280 0.450 RESID 12 (L): CB 40.530 40.530 39.958 0.572 RESID 12 (L): H 10.210 10.210 9.158 1.052 RESID 13 (P): HA 4.220 4.220 4.251 -0.031 RESID 13 (P): CA 67.230 67.230 65.526 1.704 RESID 13 (P): CB 30.730 30.730 31.134 -0.404 RESID 14 (Q): N 117.810 117.810 118.043 -0.233 RESID 14 (Q): HA 4.190 4.190 4.155 0.035 RESID 14 (Q): CA 59.030 59.030 58.984 0.045 RESID 14 (Q): CB 28.630 28.630 28.387 0.243 RESID 14 (Q): H 7.110 7.110 8.350 -1.240 RESID 15 (L): N 124.710 124.710 122.134 2.576 RESID 15 (L): HA 4.010 4.010 4.166 -0.156 RESID 15 (L): CA 58.330 58.330 57.890 0.440 RESID 15 (L): CB 42.030 42.030 41.676 0.354 RESID 15 (L): H 8.010 8.010 8.058 -0.048 RESID 16 (C): N 117.210 117.210 117.144 0.066 RESID 16 (C): HA 3.750 3.750 3.986 -0.236 RESID 16 (C): CA 64.730 64.730 64.008 0.722 RESID 16 (C): CB 26.230 26.230 25.992 0.238 RESID 16 (C): H 8.380 8.380 8.560 -0.180 RESID 17 (T): N 117.810 117.810 116.500 1.310 RESID 17 (T): HA 4.000 4.000 4.018 -0.018 RESID 17 (T): CA 66.830 66.830 67.169 -0.339 RESID 17 (T): CB 68.830 68.830 68.566 0.264 RESID 17 (T): H 7.720 7.720 7.686 0.034 RESID 18 (E): N 125.410 125.410 120.764 4.646 RESID 18 (E): HA 4.070 4.070 4.151 -0.081 RESID 18 (E): CA 59.730 59.730 59.318 0.412 RESID 18 (E): CB 29.730 29.730 29.690 0.040 RESID 18 (E): H 8.010 8.010 7.596 0.414 RESID 19 (L): N 118.810 118.810 117.298 1.512 RESID 19 (L): HA 4.300 4.300 4.408 -0.108 RESID 19 (L): CA 54.830 54.830 55.606 -0.776 RESID 19 (L): CB 42.330 42.330 41.859 0.471 RESID 19 (L): H 8.010 8.010 8.195 -0.185 RESID 20 (Q): N 118.310 118.310 115.775 2.535 RESID 20 (Q): HA 3.950 3.950 4.083 -0.133 RESID 20 (Q): CA 56.730 56.730 57.336 -0.606 RESID 20 (Q): CB 26.130 26.130 26.308 -0.178 RESID 20 (Q): H 7.860 7.860 7.792 0.068 RESID 21 (T): N 115.910 115.910 112.441 3.469 RESID 21 (T): HA 4.950 4.950 4.634 0.316 RESID 21 (T): CA 58.530 58.530 60.063 -1.533 RESID 21 (T): CB 70.330 70.330 70.601 -0.271 RESID 21 (T): H 8.250 8.250 8.387 -0.137 RESID 22 (T): N 112.810 112.810 114.328 -1.518 RESID 22 (T): HA 4.880 4.880 4.638 0.242 RESID 22 (T): CA 59.730 59.730 60.341 -0.611 RESID 22 (T): CB 74.130 74.130 71.238 2.892 RESID 22 (T): H 8.660 8.660 7.878 0.782 RESID 23 (I): N 123.710 123.710 120.336 3.374 RESID 23 (I): HA 3.780 3.780 3.689 0.091 RESID 23 (I): CA 63.430 63.430 64.192 -0.762 RESID 23 (I): CB 38.630 38.630 37.922 0.708 RESID 23 (I): H 9.060 9.060 8.185 0.875 RESID 24 (H): N 119.510 119.510 113.086 6.424 RESID 24 (H): HA 4.440 4.440 4.721 -0.281 RESID 24 (H): CA 57.030 57.030 55.358 1.671 RESID 24 (H): CB 30.830 30.830 29.061 1.768 RESID 24 (H): H 7.040 7.040 7.403 -0.363 RESID 25 (D): N 116.810 116.810 118.350 -1.540 RESID 25 (D): HA 4.760 4.760 4.675 0.085 RESID 25 (D): CA 54.430 54.430 54.333 0.097 RESID 25 (D): CB 44.330 44.330 42.996 1.333 RESID 25 (D): H 7.250 7.250 7.627 -0.377 RESID 26 (I): N 123.210 123.210 120.811 2.399 RESID 26 (I): HA 3.930 3.930 3.954 -0.024 RESID 26 (I): CA 63.030 63.030 62.660 0.370 RESID 26 (I): CB 37.930 37.930 38.640 -0.710 RESID 26 (I): H 7.750 7.750 7.656 0.094 RESID 27 (I): N 131.110 131.110 129.678 1.432 RESID 27 (I): HA 4.380 4.380 4.115 0.265 RESID 27 (I): CA 58.830 58.830 59.608 -0.777 RESID 27 (I): CB 37.630 37.630 36.946 0.685 RESID 27 (I): H 8.270 8.270 8.293 -0.023 RESID 28 (L): N 129.410 129.410 128.386 1.024 RESID 28 (L): HA 4.660 4.660 4.552 0.108 RESID 28 (L): CA 52.530 52.530 52.973 -0.443 RESID 28 (L): CB 48.330 48.330 45.246 3.084 RESID 28 (L): H 8.500 8.500 8.382 0.118 RESID 29 (E): N 121.910 121.910 120.457 1.453 RESID 29 (E): HA 4.680 4.680 4.740 -0.060 RESID 29 (E): CA 53.930 53.930 53.338 0.592 RESID 29 (E): CB 33.030 33.030 32.327 0.703 RESID 29 (E): H 8.860 8.860 8.244 0.616 RESID 30 (C): N 125.710 125.710 120.370 5.340 RESID 30 (C): HA 4.020 4.020 4.893 -0.873 RESID 30 (C): CA 58.230 58.230 59.535 -1.305 RESID 30 (C): CB 31.730 31.730 26.871 4.859 RESID 30 (C): H 8.270 8.270 8.471 -0.201 RESID 31 (V): N 132.310 132.310 128.770 3.540 RESID 31 (V): HA 3.100 3.100 3.104 -0.004 RESID 31 (V): CA 64.230 64.230 65.071 -0.841 RESID 31 (V): CB 31.630 31.630 31.974 -0.344 RESID 31 (V): H 8.860 8.860 7.939 0.921 RESID 32 (Y): N 124.310 124.310 114.408 9.902 RESID 32 (Y): HA 4.440 4.440 4.510 -0.070 RESID 32 (Y): CA 61.030 61.030 59.789 1.241 RESID 32 (Y): CB 40.130 40.130 38.319 1.811 RESID 32 (Y): H 8.590 8.590 7.094 1.496 RESID 33 (C): N 119.810 119.810 112.610 7.200 RESID 33 (C): HA 4.840 4.840 4.700 0.140 RESID 33 (C): CA 59.430 59.430 57.261 2.169 RESID 33 (C): CB 32.230 32.230 27.733 4.497 RESID 33 (C): H 8.070 8.070 7.588 0.482 RESID 34 (K): N 119.910 119.910 118.590 1.320 RESID 34 (K): HA 4.190 4.190 4.018 0.172 RESID 34 (K): CA 57.830 57.830 56.998 0.832 RESID 34 (K): CB 29.330 29.330 29.637 -0.308 RESID 34 (K): H 7.860 7.860 7.788 0.072 RESID 35 (Q): N 120.710 120.710 118.107 2.603 RESID 35 (Q): HA 4.360 4.360 4.517 -0.157 RESID 35 (Q): CA 55.430 55.430 54.254 1.176 RESID 35 (Q): CB 29.630 29.630 30.685 -1.055 RESID 35 (Q): H 8.270 8.270 8.151 0.119 RESID 36 (Q): N 123.710 123.710 123.637 0.073 RESID 36 (Q): HA 4.300 4.300 4.268 0.032 RESID 36 (Q): CA 56.730 56.730 56.361 0.368 RESID 36 (Q): CB 29.330 29.330 28.769 0.561 RESID 36 (Q): H 8.640 8.640 8.608 0.032 RESID 37 (L): N 131.310 131.310 126.501 4.809 RESID 37 (L): HA 4.110 4.110 4.128 -0.018 RESID 37 (L): CA 57.330 57.330 55.482 1.848 RESID 37 (L): CB 41.930 41.930 42.423 -0.493 RESID 37 (L): H 8.870 8.870 8.037 0.833 RESID 38 (L): N 126.310 126.310 124.035 2.275 RESID 38 (L): HA 4.310 4.310 4.327 -0.017 RESID 38 (L): CA 54.230 54.230 54.611 -0.381 RESID 38 (L): CB 43.130 43.130 43.159 -0.029 RESID 38 (L): H 9.850 9.850 8.370 1.480 RESID 39 (R): N 127.110 127.110 126.092 1.018 RESID 39 (R): HA 3.520 3.520 3.652 -0.132 RESID 39 (R): CA 57.830 57.830 59.155 -1.325 RESID 39 (R): CB 26.930 26.930 29.305 -2.375 RESID 39 (R): H 8.970 8.970 8.817 0.153 RESID 40 (R): N 115.810 115.810 119.843 -4.033 RESID 40 (R): HA 4.080 4.080 4.218 -0.138 RESID 40 (R): CA 59.130 59.130 59.717 -0.587 RESID 40 (R): CB 29.330 29.330 29.834 -0.504 RESID 40 (R): H 8.610 8.610 8.656 -0.046 RESID 41 (E): N 119.910 119.910 117.698 2.212 RESID 41 (E): HA 4.250 4.250 4.434 -0.184 RESID 41 (E): CA 59.030 59.030 58.359 0.671 RESID 41 (E): CB 30.330 30.330 29.183 1.147 RESID 41 (E): H 6.950 6.950 8.119 -1.169 RESID 42 (V): N 125.010 125.010 120.451 4.559 RESID 42 (V): HA 3.240 3.240 3.660 -0.420 RESID 42 (V): CA 67.630 67.630 66.209 1.421 RESID 42 (V): CB 31.330 31.330 31.196 0.134 RESID 42 (V): H 7.820 7.820 7.897 -0.077 RESID 43 (Y): N 118.410 118.410 119.362 -0.952 RESID 43 (Y): HA 4.430 4.430 4.139 0.291 RESID 43 (Y): CA 58.830 58.830 60.389 -1.558 RESID 43 (Y): CB 36.730 36.730 36.975 -0.245 RESID 43 (Y): H 7.820 7.820 8.270 -0.450 RESID 44 (D): N 122.410 122.410 120.289 2.121 RESID 44 (D): HA 4.600 4.600 4.343 0.257 RESID 44 (D): CA 57.830 57.830 58.789 -0.959 RESID 44 (D): CB 41.030 41.030 40.492 0.538 RESID 44 (D): H 8.540 8.540 7.935 0.605 RESID 45 (F): N 126.210 126.210 118.580 7.630 RESID 45 (F): HA 3.910 3.910 4.153 -0.243 RESID 45 (F): CA 62.630 62.630 61.846 0.784 RESID 45 (F): CB 39.330 39.330 39.208 0.123 RESID 45 (F): H 8.320 8.320 7.520 0.800 RESID 46 (A): N 119.110 119.110 119.230 -0.120 RESID 46 (A): HA 4.520 4.520 4.359 0.161 RESID 46 (A): CA 54.230 54.230 53.819 0.411 RESID 46 (A): CB 18.730 18.730 18.798 -0.068 RESID 46 (A): H 7.740 7.740 7.668 0.072 RESID 47 (R): N 124.010 124.010 117.741 6.269 RESID 47 (R): HA 4.050 4.050 4.277 -0.227 RESID 47 (R): CA 59.630 59.630 57.628 2.002 RESID 47 (R): CB 30.430 30.430 30.489 -0.059 RESID 47 (R): H 8.500 8.500 8.344 0.156 RESID 48 (R): N 119.110 119.110 118.169 0.941 RESID 48 (R): HA 4.010 4.010 4.494 -0.484 RESID 48 (R): CA 57.130 57.130 54.831 2.299 RESID 48 (R): CB 31.130 31.130 31.761 -0.631 RESID 48 (R): H 7.940 7.940 7.767 0.173 RESID 49 (D): N 120.910 120.910 120.607 0.303 RESID 49 (D): HA 4.420 4.420 4.767 -0.347 RESID 49 (D): CA 54.530 54.530 53.617 0.913 RESID 49 (D): CB 39.930 39.930 40.564 -0.634 RESID 49 (D): H 7.950 7.950 8.485 -0.535 RESID 50 (L): N 118.410 118.410 121.720 -3.310 RESID 50 (L): HA 4.150 4.150 4.748 -0.598 RESID 50 (L): CA 54.230 54.230 53.445 0.785 RESID 50 (L): CB 41.130 41.130 43.455 -2.325 RESID 50 (L): H 6.640 6.640 7.456 -0.816 RESID 51 (C): N 117.410 117.410 118.953 -1.543 RESID 51 (C): HA 4.930 4.930 5.070 -0.140 RESID 51 (C): CA 58.930 58.930 56.015 2.915 RESID 51 (C): CB 28.630 28.630 30.711 -2.081 RESID 51 (C): H 8.030 8.030 8.345 -0.315 RESID 52 (I): N 125.110 125.110 122.244 2.866 RESID 52 (I): HA 4.010 4.010 4.312 -0.302 RESID 52 (I): CA 59.630 59.630 61.996 -2.366 RESID 52 (I): CB 37.330 37.330 38.989 -1.659 RESID 52 (I): H 8.500 8.500 8.761 -0.261 RESID 53 (V): N 127.010 127.010 123.654 3.356 RESID 53 (V): HA 4.370 4.370 4.732 -0.362 RESID 53 (V): CA 60.630 60.630 60.126 0.504 RESID 53 (V): CB 34.230 34.230 33.195 1.035 RESID 53 (V): H 8.130 8.130 8.101 0.029 RESID 54 (Y): N 124.910 124.910 126.826 -1.916 RESID 54 (Y): HA 5.400 5.400 5.301 0.099 RESID 54 (Y): CA 57.330 57.330 57.719 -0.389 RESID 54 (Y): CB 41.030 41.030 39.565 1.466 RESID 54 (Y): H 8.700 8.700 8.668 0.032 RESID 55 (R): N 123.810 123.810 125.456 -1.646 RESID 55 (R): HA 4.640 4.640 4.497 0.143 RESID 55 (R): CA 55.430 55.430 55.384 0.046 RESID 55 (R): CB 32.830 32.830 31.241 1.589 RESID 55 (R): H 8.870 8.870 8.368 0.502 RESID 56 (D): N 129.110 129.110 124.980 4.130 RESID 56 (D): HA 4.310 4.310 4.323 -0.013 RESID 56 (D): CA 55.830 55.830 56.310 -0.480 RESID 56 (D): CB 40.130 40.130 40.264 -0.134 RESID 56 (D): H 9.620 9.620 8.884 0.736 RESID 57 (G): N 104.510 104.510 106.812 -2.302 RESID 57 (G): CA 45.630 45.630 45.300 0.330 RESID 57 (G): H 8.720 8.720 8.288 0.432 RESID 58 (N): N 122.210 122.210 118.876 3.334 RESID 58 (N): HA 5.400 5.400 5.264 0.136 RESID 58 (N): CA 50.330 50.330 50.908 -0.578 RESID 58 (N): CB 40.430 40.430 41.321 -0.891 RESID 58 (N): H 8.120 8.120 7.931 0.189 RESID 59 (P): HA 3.790 3.790 3.633 0.157 RESID 59 (P): CA 62.030 62.030 62.359 -0.329 RESID 59 (P): CB 33.530 33.530 31.202 2.328 RESID 60 (Y): N 119.810 119.810 122.623 -2.813 RESID 60 (Y): HA 4.360 4.360 4.509 -0.149 RESID 60 (Y): CA 58.230 58.230 56.377 1.853 RESID 60 (Y): CB 43.430 43.430 42.485 0.945 RESID 60 (Y): H 8.590 8.590 7.641 0.949 RESID 61 (A): N 123.810 123.810 121.607 2.203 RESID 61 (A): HA 4.420 4.420 4.301 0.119 RESID 61 (A): CA 49.330 49.330 49.202 0.128 RESID 61 (A): CB 20.330 20.330 20.876 -0.546 RESID 61 (A): H 8.010 8.010 8.843 -0.833 RESID 62 (V): N 120.510 120.510 118.362 2.148 RESID 62 (V): HA 5.500 5.500 4.253 1.247 RESID 62 (V): CA 61.230 61.230 61.246 -0.016 RESID 62 (V): CB 36.330 36.330 33.315 3.015 RESID 62 (V): H 6.380 6.380 8.475 -2.095 RESID 63 (C): N 130.310 130.310 125.956 4.354 RESID 63 (C): HA 4.560 4.560 4.432 0.128 RESID 63 (C): CA 58.430 58.430 58.400 0.030 RESID 63 (C): CB 31.130 31.130 28.625 2.506 RESID 63 (C): H 9.430 9.430 8.288 1.142 RESID 64 (D): N 121.110 121.110 120.019 1.091 RESID 64 (D): HA 4.410 4.410 4.326 0.084 RESID 64 (D): CA 58.230 58.230 57.579 0.651 RESID 64 (D): CB 42.330 42.330 41.039 1.291 RESID 64 (D): H 9.120 9.120 8.711 0.409 RESID 65 (K): N 122.110 122.110 118.539 3.571 RESID 65 (K): HA 4.010 4.010 4.248 -0.238 RESID 65 (K): CA 60.130 60.130 58.731 1.399 RESID 65 (K): CB 32.830 32.830 32.707 0.123 RESID 65 (K): H 8.330 8.330 7.592 0.738 RESID 66 (C): N 125.610 125.610 119.276 6.334 RESID 66 (C): HA 4.110 4.110 4.122 -0.012 RESID 66 (C): CA 63.530 63.530 61.197 2.333 RESID 66 (C): CB 30.730 30.730 25.729 5.001 RESID 66 (C): H 8.700 8.700 7.698 1.002 RESID 67 (L): N 125.310 125.310 122.051 3.259 RESID 67 (L): HA 4.000 4.000 4.034 -0.034 RESID 67 (L): CA 58.530 58.530 58.364 0.166 RESID 67 (L): CB 42.130 42.130 42.133 -0.003 RESID 67 (L): H 8.470 8.470 8.240 0.230 RESID 68 (K): N 119.010 119.010 117.742 1.268 RESID 68 (K): HA 3.980 3.980 4.155 -0.175 RESID 68 (K): CA 58.830 58.830 57.927 0.903 RESID 68 (K): CB 32.130 32.130 31.459 0.672 RESID 68 (K): H 7.810 7.810 7.821 -0.011 RESID 69 (F): N 121.710 121.710 119.481 2.229 RESID 69 (F): HA 4.280 4.280 3.882 0.398 RESID 69 (F): CA 59.930 59.930 61.178 -1.248 RESID 69 (F): CB 39.430 39.430 39.650 -0.220 RESID 69 (F): H 7.810 7.810 7.810 0.000 RESID 70 (Y): N 120.110 120.110 115.589 4.521 RESID 70 (Y): HA 4.320 4.320 4.627 -0.307 RESID 70 (Y): CA 60.330 60.330 57.791 2.539 RESID 70 (Y): CB 40.430 40.430 39.813 0.617 RESID 70 (Y): H 8.280 8.280 7.963 0.317 RESID 71 (S): N 117.210 117.210 117.516 -0.306 RESID 71 (S): HA 4.320 4.320 4.609 -0.289 RESID 71 (S): CA 60.130 60.130 58.977 1.153 RESID 71 (S): CB 63.630 63.630 64.841 -1.211 RESID 71 (S): H 7.870 7.870 8.444 -0.574 RESID 72 (K): N 122.810 122.810 123.839 -1.029 RESID 72 (K): HA 4.270 4.270 4.246 0.024 RESID 72 (K): CA 56.930 56.930 57.072 -0.142 RESID 72 (K): CB 32.630 32.630 32.715 -0.085 RESID 72 (K): H 7.800 7.800 8.547 -0.747 RESID 73 (I): N 121.610 121.610 114.776 6.834 RESID 73 (I): HA 4.110 4.110 4.369 -0.259 RESID 73 (I): CA 61.830 61.830 61.006 0.824 RESID 73 (I): CB 38.630 38.630 37.513 1.117 RESID 73 (I): H 7.750 7.750 7.571 0.179 RESID 74 (S): N 120.410 120.410 120.795 -0.385 RESID 74 (S): HA 4.300 4.300 4.559 -0.259 RESID 74 (S): CA 59.330 59.330 59.262 0.068 RESID 74 (S): CB 63.830 63.830 64.597 -0.768 RESID 74 (S): H 8.130 8.130 8.630 -0.500 RESID 75 (E): N 123.810 123.810 121.736 2.074 RESID 75 (E): HA 4.190 4.190 4.644 -0.454 RESID 75 (E): CA 57.330 57.330 55.882 1.448 RESID 75 (E): CB 30.130 30.130 30.032 0.098 RESID 75 (E): H 8.270 8.270 8.370 -0.100 RESID 76 (Y): N 122.410 122.410 124.451 -2.041 RESID 76 (Y): HA 4.460 4.460 4.743 -0.283 RESID 76 (Y): CA 58.130 58.130 56.749 1.381 RESID 76 (Y): CB 38.630 38.630 41.147 -2.517 RESID 76 (Y): H 7.980 7.980 8.532 -0.552 RESID 77 (R): N 124.710 124.710 127.148 -2.438 RESID 77 (R): HA 4.200 4.200 4.817 -0.617 RESID 77 (R): CA 56.030 56.030 55.552 0.478 RESID 77 (R): CB 31.030 31.030 28.886 2.144 RESID 77 (R): H 7.880 7.880 8.443 -0.563 RESID 78 (H): N 122.110 122.110 120.958 1.152 RESID 78 (H): HA 4.510 4.510 4.388 0.122 RESID 78 (H): CA 56.330 56.330 55.776 0.554 RESID 78 (H): CB 30.830 30.830 29.734 1.096 RESID 78 (H): H 8.120 8.120 8.314 -0.194 RESID 79 (Y): N 123.610 123.610 118.724 4.886 RESID 79 (Y): HA 4.590 4.590 3.903 0.687 RESID 79 (Y): CA 57.830 57.830 58.464 -0.634 RESID 79 (Y): CB 39.130 39.130 38.005 1.125 RESID 79 (Y): H 7.970 7.970 7.044 0.926 N HA C CA CB H RESID 1 (M): 3.994 -0.046 ----- -0.023 1.730 0.124 RESID 2 (F): -5.825 -0.194 ----- 0.720 -0.116 -0.623 RESID 3 (Q): 0.228 -0.354 ----- 2.555 -1.315 0.669 RESID 4 (D): 4.707 0.369 ----- -0.915 0.456 0.019 RESID 5 (P): ----- -0.159 ----- 0.005 0.217 ----- RESID 6 (Q): 0.521 -0.261 ----- 2.173 3.760 0.835 RESID 7 (E): 0.986 0.309 ----- -1.109 0.576 -0.528 RESID 8 (R): 8.159 0.146 ----- -2.050 1.136 -0.612 RESID 9 (P): ----- -0.200 ----- 0.593 -0.250 ----- RESID 10 (R): 7.872 -0.006 ----- 1.422 1.209 0.045 RESID 11 (K): -1.095 0.229 ----- -0.710 1.184 0.081 RESID 12 (L): -1.218 -0.043 ----- 0.450 0.572 1.052 RESID 13 (P): ----- -0.031 ----- 1.704 -0.404 ----- RESID 14 (Q): -0.233 0.035 ----- 0.045 0.243 -1.240 RESID 15 (L): 2.576 -0.156 ----- 0.440 0.354 -0.048 RESID 16 (C): 0.066 -0.236 ----- 0.722 0.238 -0.180 RESID 17 (T): 1.310 -0.018 ----- -0.339 0.264 0.034 RESID 18 (E): 4.646 -0.081 ----- 0.412 0.040 0.414 RESID 19 (L): 1.512 -0.108 ----- -0.776 0.471 -0.185 RESID 20 (Q): 2.535 -0.133 ----- -0.606 -0.178 0.068 RESID 21 (T): 3.469 0.316 ----- -1.533 -0.271 -0.137 RESID 22 (T): -1.518 0.242 ----- -0.611 2.892 0.782 RESID 23 (I): 3.374 0.091 ----- -0.762 0.708 0.875 RESID 24 (H): 6.424 -0.281 ----- 1.671 1.768 -0.363 RESID 25 (D): -1.540 0.085 ----- 0.097 1.333 -0.377 RESID 26 (I): 2.399 -0.024 ----- 0.370 -0.710 0.094 RESID 27 (I): 1.432 0.265 ----- -0.777 0.685 -0.023 RESID 28 (L): 1.024 0.108 ----- -0.443 3.084 0.118 RESID 29 (E): 1.453 -0.060 ----- 0.592 0.703 0.616 RESID 30 (C): 5.340 -0.873 ----- -1.305 4.859 -0.201 RESID 31 (V): 3.540 -0.004 ----- -0.841 -0.344 0.921 RESID 32 (Y): 9.902 -0.070 ----- 1.241 1.811 1.496 RESID 33 (C): 7.200 0.140 ----- 2.169 4.497 0.482 RESID 34 (K): 1.320 0.172 ----- 0.832 -0.308 0.072 RESID 35 (Q): 2.603 -0.157 ----- 1.176 -1.055 0.119 RESID 36 (Q): 0.073 0.032 ----- 0.368 0.561 0.032 RESID 37 (L): 4.809 -0.018 ----- 1.848 -0.493 0.833 RESID 38 (L): 2.275 -0.017 ----- -0.381 -0.029 1.480 RESID 39 (R): 1.018 -0.132 ----- -1.325 -2.375 0.153 RESID 40 (R): -4.033 -0.138 ----- -0.587 -0.504 -0.046 RESID 41 (E): 2.212 -0.184 ----- 0.671 1.147 -1.169 RESID 42 (V): 4.559 -0.420 ----- 1.421 0.134 -0.077 RESID 43 (Y): -0.952 0.291 ----- -1.558 -0.245 -0.450 RESID 44 (D): 2.121 0.257 ----- -0.959 0.538 0.605 RESID 45 (F): 7.630 -0.243 ----- 0.784 0.123 0.800 RESID 46 (A): -0.120 0.161 ----- 0.411 -0.068 0.072 RESID 47 (R): 6.269 -0.227 ----- 2.002 -0.059 0.156 RESID 48 (R): 0.941 -0.484 ----- 2.299 -0.631 0.173 RESID 49 (D): 0.303 -0.347 ----- 0.913 -0.634 -0.535 RESID 50 (L): -3.310 -0.598 ----- 0.785 -2.325 -0.816 RESID 51 (C): -1.543 -0.140 ----- 2.915 -2.081 -0.315 RESID 52 (I): 2.866 -0.302 ----- -2.366 -1.659 -0.261 RESID 53 (V): 3.356 -0.362 ----- 0.504 1.035 0.029 RESID 54 (Y): -1.916 0.099 ----- -0.389 1.466 0.032 RESID 55 (R): -1.646 0.143 ----- 0.046 1.589 0.502 RESID 56 (D): 4.130 -0.013 ----- -0.480 -0.134 0.736 RESID 57 (G): -2.302 ----- ----- 0.330 ----- 0.432 RESID 58 (N): 3.334 0.136 ----- -0.578 -0.891 0.189 RESID 59 (P): ----- 0.157 ----- -0.329 2.328 ----- RESID 60 (Y): -2.813 -0.149 ----- 1.853 0.945 0.949 RESID 61 (A): 2.203 0.119 ----- 0.128 -0.546 -0.833 RESID 62 (V): 2.148 1.247 ----- -0.016 3.015 -2.095 RESID 63 (C): 4.354 0.128 ----- 0.030 2.506 1.142 RESID 64 (D): 1.091 0.084 ----- 0.651 1.291 0.409 RESID 65 (K): 3.571 -0.238 ----- 1.399 0.123 0.738 RESID 66 (C): 6.334 -0.012 ----- 2.333 5.001 1.002 RESID 67 (L): 3.259 -0.034 ----- 0.166 -0.003 0.230 RESID 68 (K): 1.268 -0.175 ----- 0.903 0.672 -0.011 RESID 69 (F): 2.229 0.398 ----- -1.248 -0.220 0.000 RESID 70 (Y): 4.521 -0.307 ----- 2.539 0.617 0.317 RESID 71 (S): -0.306 -0.289 ----- 1.153 -1.211 -0.574 RESID 72 (K): -1.029 0.024 ----- -0.142 -0.085 -0.747 RESID 73 (I): 6.834 -0.259 ----- 0.824 1.117 0.179 RESID 74 (S): -0.385 -0.259 ----- 0.068 -0.768 -0.500 RESID 75 (E): 2.074 -0.454 ----- 1.448 0.098 -0.100 RESID 76 (Y): -2.041 -0.283 ----- 1.381 -2.517 -0.552 RESID 77 (R): -2.438 -0.617 ----- 0.478 2.144 -0.563 RESID 78 (H): 1.152 0.122 ----- 0.554 1.096 -0.194 RESID 79 (Y): 4.886 0.687 ----- -0.634 1.125 0.926 DATA CS_STAT_INFO N RMS: 3.627 ppm Count: 75 Average Difference: -1.922 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 81 Average Difference: 0.057 +/- 0.297 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: 1.176 ppm Count: 80 Average Difference: -0.348 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 79 Average Difference: -0.514 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 75 Average Difference: -0.089 +/- 0.631 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.062 0.228 RESID 0 (A): CA 52.530 52.530 53.391 -0.861 RESID 0 (A): CB 19.730 19.730 19.420 0.310 RESID 1 (M): N 122.210 122.210 119.307 2.903 RESID 1 (M): HA 4.300 4.300 4.344 -0.044 RESID 1 (M): CA 56.030 56.030 55.234 0.796 RESID 1 (M): CB 33.430 33.430 32.642 0.788 RESID 1 (M): H 8.370 8.370 7.685 0.685 RESID 2 (F): N 122.310 122.310 124.741 -2.431 RESID 2 (F): HA 4.630 4.630 4.745 -0.115 RESID 2 (F): CA 57.330 57.330 55.736 1.594 RESID 2 (F): CB 39.430 39.430 41.006 -1.576 RESID 2 (F): H 8.370 8.370 8.536 -0.166 RESID 3 (Q): N 123.510 123.510 119.623 3.887 RESID 3 (Q): HA 4.180 4.180 4.438 -0.258 RESID 3 (Q): CA 56.130 56.130 54.448 1.682 RESID 3 (Q): CB 29.930 29.930 30.330 -0.400 RESID 3 (Q): H 8.260 8.260 8.190 0.070 RESID 4 (D): N 125.010 125.010 120.008 5.002 RESID 4 (D): HA 4.790 4.790 4.740 0.050 RESID 4 (D): CA 51.930 51.930 51.437 0.493 RESID 4 (D): CB 41.730 41.730 42.007 -0.277 RESID 4 (D): H 8.420 8.420 8.344 0.076 RESID 5 (P): HA 4.120 4.120 4.560 -0.440 RESID 5 (P): CA 64.030 64.030 63.416 0.614 RESID 5 (P): CB 32.330 32.330 32.734 -0.404 RESID 6 (Q): N 119.710 119.710 118.353 1.357 RESID 6 (Q): HA 4.160 4.160 4.308 -0.148 RESID 6 (Q): CA 56.630 56.630 55.422 1.208 RESID 6 (Q): CB 29.330 29.330 26.808 2.522 RESID 6 (Q): H 8.430 8.430 8.312 0.118 RESID 7 (E): N 122.110 122.110 120.194 1.916 RESID 7 (E): HA 4.200 4.200 4.246 -0.046 RESID 7 (E): CA 56.030 56.030 56.097 -0.067 RESID 7 (E): CB 30.530 30.530 30.131 0.399 RESID 7 (E): H 7.940 7.940 7.716 0.224 RESID 8 (R): N 123.410 123.410 119.091 4.319 RESID 8 (R): HA 4.400 4.400 4.652 -0.252 RESID 8 (R): CA 54.130 54.130 53.609 0.521 RESID 8 (R): CB 29.330 29.330 30.374 -1.044 RESID 8 (R): H 7.660 7.660 7.557 0.103 RESID 9 (P): HA 4.350 4.350 4.637 -0.287 RESID 9 (P): CA 63.530 63.530 62.656 0.874 RESID 9 (P): CB 32.630 32.630 33.532 -0.902 RESID 10 (R): N 123.810 123.810 115.591 8.219 RESID 10 (R): HA 4.670 4.670 4.787 -0.117 RESID 10 (R): CA 56.830 56.830 55.960 0.870 RESID 10 (R): CB 32.530 32.530 32.123 0.407 RESID 10 (R): H 8.710 8.710 8.587 0.123 RESID 11 (K): N 118.410 118.410 119.394 -0.984 RESID 11 (K): HA 5.050 5.050 4.795 0.255 RESID 11 (K): CA 53.330 53.330 54.504 -1.174 RESID 11 (K): CB 35.430 35.430 34.833 0.597 RESID 11 (K): H 7.800 7.800 7.688 0.112 RESID 12 (L): N 125.010 125.010 126.358 -1.348 RESID 12 (L): HA 4.170 4.170 4.224 -0.054 RESID 12 (L): CA 59.730 59.730 59.726 0.004 RESID 12 (L): CB 40.530 40.530 39.773 0.756 RESID 12 (L): H 10.210 10.210 9.213 0.997 RESID 13 (P): HA 4.220 4.220 4.276 -0.056 RESID 13 (P): CA 67.230 67.230 65.703 1.527 RESID 13 (P): CB 30.730 30.730 31.024 -0.294 RESID 14 (Q): N 117.810 117.810 117.507 0.303 RESID 14 (Q): HA 4.190 4.190 4.139 0.051 RESID 14 (Q): CA 59.030 59.030 58.979 0.051 RESID 14 (Q): CB 28.630 28.630 28.201 0.429 RESID 14 (Q): H 7.110 7.110 8.405 -1.295 RESID 15 (L): N 124.710 124.710 122.287 2.423 RESID 15 (L): HA 4.010 4.010 4.194 -0.184 RESID 15 (L): CA 58.330 58.330 57.924 0.406 RESID 15 (L): CB 42.030 42.030 41.731 0.299 RESID 15 (L): H 8.010 8.010 8.132 -0.122 RESID 16 (C): N 117.210 117.210 117.248 -0.038 RESID 16 (C): HA 3.750 3.750 4.013 -0.263 RESID 16 (C): CA 64.730 64.730 63.856 0.874 RESID 16 (C): CB 26.230 26.230 26.044 0.186 RESID 16 (C): H 8.380 8.380 8.436 -0.056 RESID 17 (T): N 117.810 117.810 116.509 1.301 RESID 17 (T): HA 4.000 4.000 4.002 -0.002 RESID 17 (T): CA 66.830 66.830 66.935 -0.105 RESID 17 (T): CB 68.830 68.830 68.664 0.166 RESID 17 (T): H 7.720 7.720 7.749 -0.029 RESID 18 (E): N 125.410 125.410 121.284 4.126 RESID 18 (E): HA 4.070 4.070 4.191 -0.121 RESID 18 (E): CA 59.730 59.730 58.885 0.845 RESID 18 (E): CB 29.730 29.730 29.579 0.151 RESID 18 (E): H 8.010 8.010 7.596 0.414 RESID 19 (L): N 118.810 118.810 116.903 1.907 RESID 19 (L): HA 4.300 4.300 4.348 -0.048 RESID 19 (L): CA 54.830 54.830 55.400 -0.570 RESID 19 (L): CB 42.330 42.330 42.004 0.326 RESID 19 (L): H 8.010 8.010 8.072 -0.062 RESID 20 (Q): N 118.310 118.310 115.701 2.609 RESID 20 (Q): HA 3.950 3.950 4.063 -0.113 RESID 20 (Q): CA 56.730 56.730 56.993 -0.263 RESID 20 (Q): CB 26.130 26.130 26.076 0.054 RESID 20 (Q): H 7.860 7.860 7.614 0.246 RESID 21 (T): N 115.910 115.910 111.050 4.860 RESID 21 (T): HA 4.950 4.950 4.572 0.378 RESID 21 (T): CA 58.530 58.530 59.790 -1.260 RESID 21 (T): CB 70.330 70.330 70.177 0.153 RESID 21 (T): H 8.250 8.250 8.391 -0.141 RESID 22 (T): N 112.810 112.810 114.465 -1.655 RESID 22 (T): HA 4.880 4.880 4.613 0.267 RESID 22 (T): CA 59.730 59.730 60.478 -0.748 RESID 22 (T): CB 74.130 74.130 71.322 2.808 RESID 22 (T): H 8.660 8.660 7.966 0.694 RESID 23 (I): N 123.710 123.710 121.110 2.600 RESID 23 (I): HA 3.780 3.780 3.716 0.064 RESID 23 (I): CA 63.430 63.430 64.225 -0.795 RESID 23 (I): CB 38.630 38.630 37.834 0.796 RESID 23 (I): H 9.060 9.060 8.300 0.760 RESID 24 (H): N 119.510 119.510 114.026 5.484 RESID 24 (H): HA 4.440 4.440 4.704 -0.264 RESID 24 (H): CA 57.030 57.030 56.168 0.862 RESID 24 (H): CB 30.830 30.830 29.076 1.754 RESID 24 (H): H 7.040 7.040 7.459 -0.419 RESID 25 (D): N 116.810 116.810 118.760 -1.950 RESID 25 (D): HA 4.760 4.760 4.658 0.102 RESID 25 (D): CA 54.430 54.430 54.131 0.299 RESID 25 (D): CB 44.330 44.330 43.017 1.313 RESID 25 (D): H 7.250 7.250 7.594 -0.344 RESID 26 (I): N 123.210 123.210 121.671 1.539 RESID 26 (I): HA 3.930 3.930 3.896 0.034 RESID 26 (I): CA 63.030 63.030 62.478 0.552 RESID 26 (I): CB 37.930 37.930 38.898 -0.968 RESID 26 (I): H 7.750 7.750 7.814 -0.064 RESID 27 (I): N 131.110 131.110 128.232 2.878 RESID 27 (I): HA 4.380 4.380 4.106 0.274 RESID 27 (I): CA 58.830 58.830 59.869 -1.039 RESID 27 (I): CB 37.630 37.630 36.629 1.001 RESID 27 (I): H 8.270 8.270 8.272 -0.002 RESID 28 (L): N 129.410 129.410 129.531 -0.121 RESID 28 (L): HA 4.660 4.660 4.547 0.113 RESID 28 (L): CA 52.530 52.530 53.416 -0.886 RESID 28 (L): CB 48.330 48.330 45.391 2.939 RESID 28 (L): H 8.500 8.500 8.398 0.102 RESID 29 (E): N 121.910 121.910 121.362 0.548 RESID 29 (E): HA 4.680 4.680 4.691 -0.011 RESID 29 (E): CA 53.930 53.930 53.316 0.614 RESID 29 (E): CB 33.030 33.030 32.441 0.589 RESID 29 (E): H 8.860 8.860 8.230 0.630 RESID 30 (C): N 125.710 125.710 120.473 5.237 RESID 30 (C): HA 4.020 4.020 4.879 -0.859 RESID 30 (C): CA 58.230 58.230 59.629 -1.399 RESID 30 (C): CB 31.730 31.730 26.802 4.928 RESID 30 (C): H 8.270 8.270 8.512 -0.242 RESID 31 (V): N 132.310 132.310 128.643 3.667 RESID 31 (V): HA 3.100 3.100 2.992 0.108 RESID 31 (V): CA 64.230 64.230 65.605 -1.375 RESID 31 (V): CB 31.630 31.630 31.850 -0.220 RESID 31 (V): H 8.860 8.860 8.101 0.759 RESID 32 (Y): N 124.310 124.310 116.753 7.557 RESID 32 (Y): HA 4.440 4.440 4.623 -0.183 RESID 32 (Y): CA 61.030 61.030 60.138 0.892 RESID 32 (Y): CB 40.130 40.130 37.815 2.315 RESID 32 (Y): H 8.590 8.590 7.430 1.160 RESID 33 (C): N 119.810 119.810 116.569 3.241 RESID 33 (C): HA 4.840 4.840 4.631 0.209 RESID 33 (C): CA 59.430 59.430 59.264 0.166 RESID 33 (C): CB 32.230 32.230 28.670 3.560 RESID 33 (C): H 8.070 8.070 7.570 0.500 RESID 34 (K): N 119.910 119.910 115.182 4.728 RESID 34 (K): HA 4.190 4.190 3.878 0.312 RESID 34 (K): CA 57.830 57.830 57.205 0.625 RESID 34 (K): CB 29.330 29.330 29.949 -0.619 RESID 34 (K): H 7.860 7.860 8.199 -0.339 RESID 35 (Q): N 120.710 120.710 114.203 6.507 RESID 35 (Q): HA 4.360 4.360 4.428 -0.068 RESID 35 (Q): CA 55.430 55.430 53.974 1.456 RESID 35 (Q): CB 29.630 29.630 30.135 -0.505 RESID 35 (Q): H 8.270 8.270 7.699 0.571 RESID 36 (Q): N 123.710 123.710 124.439 -0.729 RESID 36 (Q): HA 4.300 4.300 4.141 0.159 RESID 36 (Q): CA 56.730 56.730 56.443 0.287 RESID 36 (Q): CB 29.330 29.330 28.964 0.366 RESID 36 (Q): H 8.640 8.640 8.642 -0.002 RESID 37 (L): N 131.310 131.310 127.886 3.424 RESID 37 (L): HA 4.110 4.110 4.149 -0.039 RESID 37 (L): CA 57.330 57.330 55.627 1.703 RESID 37 (L): CB 41.930 41.930 42.510 -0.579 RESID 37 (L): H 8.870 8.870 7.817 1.053 RESID 38 (L): N 126.310 126.310 124.377 1.933 RESID 38 (L): HA 4.310 4.310 4.255 0.055 RESID 38 (L): CA 54.230 54.230 54.817 -0.587 RESID 38 (L): CB 43.130 43.130 42.949 0.181 RESID 38 (L): H 9.850 9.850 8.294 1.556 RESID 39 (R): N 127.110 127.110 125.471 1.639 RESID 39 (R): HA 3.520 3.520 3.728 -0.208 RESID 39 (R): CA 57.830 57.830 59.411 -1.581 RESID 39 (R): CB 26.930 26.930 29.740 -2.810 RESID 39 (R): H 8.970 8.970 8.867 0.103 RESID 40 (R): N 115.810 115.810 117.767 -1.957 RESID 40 (R): HA 4.080 4.080 4.175 -0.095 RESID 40 (R): CA 59.130 59.130 60.005 -0.875 RESID 40 (R): CB 29.330 29.330 29.837 -0.507 RESID 40 (R): H 8.610 8.610 8.504 0.106 RESID 41 (E): N 119.910 119.910 119.112 0.798 RESID 41 (E): HA 4.250 4.250 4.098 0.152 RESID 41 (E): CA 59.030 59.030 59.140 -0.110 RESID 41 (E): CB 30.330 30.330 29.453 0.877 RESID 41 (E): H 6.950 6.950 7.903 -0.953 RESID 42 (V): N 125.010 125.010 120.026 4.984 RESID 42 (V): HA 3.240 3.240 3.552 -0.312 RESID 42 (V): CA 67.630 67.630 66.048 1.582 RESID 42 (V): CB 31.330 31.330 31.621 -0.291 RESID 42 (V): H 7.820 7.820 7.581 0.239 RESID 43 (Y): N 118.410 118.410 118.411 -0.001 RESID 43 (Y): HA 4.430 4.430 4.234 0.196 RESID 43 (Y): CA 58.830 58.830 59.736 -0.905 RESID 43 (Y): CB 36.730 36.730 37.410 -0.680 RESID 43 (Y): H 7.820 7.820 7.915 -0.095 RESID 44 (D): N 122.410 122.410 121.029 1.381 RESID 44 (D): HA 4.600 4.600 4.364 0.236 RESID 44 (D): CA 57.830 57.830 57.746 0.084 RESID 44 (D): CB 41.030 41.030 40.036 0.994 RESID 44 (D): H 8.540 8.540 8.342 0.198 RESID 45 (F): N 126.210 126.210 119.069 7.141 RESID 45 (F): HA 3.910 3.910 4.161 -0.251 RESID 45 (F): CA 62.630 62.630 61.611 1.019 RESID 45 (F): CB 39.330 39.330 39.197 0.133 RESID 45 (F): H 8.320 8.320 7.601 0.719 RESID 46 (A): N 119.110 119.110 119.402 -0.292 RESID 46 (A): HA 4.520 4.520 4.354 0.166 RESID 46 (A): CA 54.230 54.230 53.746 0.484 RESID 46 (A): CB 18.730 18.730 18.728 0.002 RESID 46 (A): H 7.740 7.740 8.120 -0.380 RESID 47 (R): N 124.010 124.010 118.210 5.800 RESID 47 (R): HA 4.050 4.050 4.291 -0.241 RESID 47 (R): CA 59.630 59.630 57.239 2.392 RESID 47 (R): CB 30.430 30.430 30.509 -0.079 RESID 47 (R): H 8.500 8.500 8.222 0.278 RESID 48 (R): N 119.110 119.110 117.669 1.441 RESID 48 (R): HA 4.010 4.010 4.547 -0.537 RESID 48 (R): CA 57.130 57.130 54.742 2.388 RESID 48 (R): CB 31.130 31.130 32.259 -1.129 RESID 48 (R): H 7.940 7.940 7.737 0.203 RESID 49 (D): N 120.910 120.910 119.843 1.067 RESID 49 (D): HA 4.420 4.420 4.793 -0.373 RESID 49 (D): CA 54.530 54.530 53.739 0.791 RESID 49 (D): CB 39.930 39.930 40.561 -0.631 RESID 49 (D): H 7.950 7.950 8.413 -0.463 RESID 50 (L): N 118.410 118.410 123.430 -5.020 RESID 50 (L): HA 4.150 4.150 4.588 -0.438 RESID 50 (L): CA 54.230 54.230 53.247 0.983 RESID 50 (L): CB 41.130 41.130 44.304 -3.174 RESID 50 (L): H 6.640 6.640 7.508 -0.868 RESID 51 (C): N 117.410 117.410 116.728 0.682 RESID 51 (C): HA 4.930 4.930 5.356 -0.426 RESID 51 (C): CA 58.930 58.930 56.043 2.887 RESID 51 (C): CB 28.630 28.630 30.803 -2.173 RESID 51 (C): H 8.030 8.030 8.283 -0.253 RESID 52 (I): N 125.110 125.110 123.505 1.605 RESID 52 (I): HA 4.010 4.010 4.301 -0.291 RESID 52 (I): CA 59.630 59.630 61.885 -2.255 RESID 52 (I): CB 37.330 37.330 38.935 -1.605 RESID 52 (I): H 8.500 8.500 9.020 -0.520 RESID 53 (V): N 127.010 127.010 123.043 3.967 RESID 53 (V): HA 4.370 4.370 4.689 -0.319 RESID 53 (V): CA 60.630 60.630 59.549 1.081 RESID 53 (V): CB 34.230 34.230 31.376 2.854 RESID 53 (V): H 8.130 8.130 8.077 0.053 RESID 54 (Y): N 124.910 124.910 127.760 -2.850 RESID 54 (Y): HA 5.400 5.400 5.303 0.097 RESID 54 (Y): CA 57.330 57.330 57.575 -0.245 RESID 54 (Y): CB 41.030 41.030 39.154 1.876 RESID 54 (Y): H 8.700 8.700 8.601 0.099 RESID 55 (R): N 123.810 123.810 124.516 -0.706 RESID 55 (R): HA 4.640 4.640 4.396 0.244 RESID 55 (R): CA 55.430 55.430 55.701 -0.271 RESID 55 (R): CB 32.830 32.830 31.073 1.758 RESID 55 (R): H 8.870 8.870 8.273 0.597 RESID 56 (D): N 129.110 129.110 124.685 4.425 RESID 56 (D): HA 4.310 4.310 4.289 0.021 RESID 56 (D): CA 55.830 55.830 56.809 -0.979 RESID 56 (D): CB 40.130 40.130 40.130 0.000 RESID 56 (D): H 9.620 9.620 9.106 0.514 RESID 57 (G): N 104.510 104.510 106.758 -2.248 RESID 57 (G): CA 45.630 45.630 45.179 0.451 RESID 57 (G): H 8.720 8.720 8.235 0.485 RESID 58 (N): N 122.210 122.210 119.446 2.764 RESID 58 (N): HA 5.400 5.400 5.180 0.220 RESID 58 (N): CA 50.330 50.330 50.704 -0.374 RESID 58 (N): CB 40.430 40.430 40.684 -0.255 RESID 58 (N): H 8.120 8.120 8.027 0.093 RESID 59 (P): HA 3.790 3.790 3.850 -0.060 RESID 59 (P): CA 62.030 62.030 62.554 -0.524 RESID 59 (P): CB 33.530 33.530 31.308 2.222 RESID 60 (Y): N 119.810 119.810 122.774 -2.964 RESID 60 (Y): HA 4.360 4.360 4.523 -0.163 RESID 60 (Y): CA 58.230 58.230 56.385 1.845 RESID 60 (Y): CB 43.430 43.430 42.443 0.987 RESID 60 (Y): H 8.590 8.590 7.668 0.922 RESID 61 (A): N 123.810 123.810 121.711 2.099 RESID 61 (A): HA 4.420 4.420 4.106 0.314 RESID 61 (A): CA 49.330 49.330 49.334 -0.003 RESID 61 (A): CB 20.330 20.330 20.745 -0.415 RESID 61 (A): H 8.010 8.010 8.696 -0.686 RESID 62 (V): N 120.510 120.510 118.082 2.428 RESID 62 (V): HA 5.500 5.500 4.223 1.277 RESID 62 (V): CA 61.230 61.230 60.962 0.268 RESID 62 (V): CB 36.330 36.330 33.361 2.969 RESID 62 (V): H 6.380 6.380 8.376 -1.996 RESID 63 (C): N 130.310 130.310 125.652 4.658 RESID 63 (C): HA 4.560 4.560 4.402 0.158 RESID 63 (C): CA 58.430 58.430 58.258 0.172 RESID 63 (C): CB 31.130 31.130 29.212 1.918 RESID 63 (C): H 9.430 9.430 8.174 1.256 RESID 64 (D): N 121.110 121.110 122.256 -1.146 RESID 64 (D): HA 4.410 4.410 4.212 0.198 RESID 64 (D): CA 58.230 58.230 58.244 -0.014 RESID 64 (D): CB 42.330 42.330 40.996 1.334 RESID 64 (D): H 9.120 9.120 9.223 -0.103 RESID 65 (K): N 122.110 122.110 118.236 3.874 RESID 65 (K): HA 4.010 4.010 3.900 0.110 RESID 65 (K): CA 60.130 60.130 58.098 2.032 RESID 65 (K): CB 32.830 32.830 31.692 1.138 RESID 65 (K): H 8.330 8.330 7.868 0.462 RESID 66 (C): N 125.610 125.610 119.105 6.505 RESID 66 (C): HA 4.110 4.110 4.423 -0.313 RESID 66 (C): CA 63.530 63.530 62.280 1.250 RESID 66 (C): CB 30.730 30.730 26.506 4.224 RESID 66 (C): H 8.700 8.700 7.421 1.279 RESID 67 (L): N 125.310 125.310 120.569 4.741 RESID 67 (L): HA 4.000 4.000 4.004 -0.004 RESID 67 (L): CA 58.530 58.530 58.198 0.332 RESID 67 (L): CB 42.130 42.130 41.775 0.355 RESID 67 (L): H 8.470 8.470 8.492 -0.022 RESID 68 (K): N 119.010 119.010 115.426 3.584 RESID 68 (K): HA 3.980 3.980 4.163 -0.183 RESID 68 (K): CA 58.830 58.830 57.649 1.181 RESID 68 (K): CB 32.130 32.130 31.999 0.131 RESID 68 (K): H 7.810 7.810 7.301 0.509 RESID 69 (F): N 121.710 121.710 119.624 2.086 RESID 69 (F): HA 4.280 4.280 4.250 0.030 RESID 69 (F): CA 59.930 59.930 58.600 1.330 RESID 69 (F): CB 39.430 39.430 38.705 0.726 RESID 69 (F): H 7.810 7.810 7.156 0.654 RESID 70 (Y): N 120.110 120.110 119.583 0.527 RESID 70 (Y): HA 4.320 4.320 4.489 -0.169 RESID 70 (Y): CA 60.330 60.330 58.990 1.340 RESID 70 (Y): CB 40.430 40.430 36.906 3.525 RESID 70 (Y): H 8.280 8.280 8.497 -0.217 RESID 71 (S): N 117.210 117.210 119.144 -1.934 RESID 71 (S): HA 4.320 4.320 4.513 -0.193 RESID 71 (S): CA 60.130 60.130 59.047 1.083 RESID 71 (S): CB 63.630 63.630 64.641 -1.012 RESID 71 (S): H 7.870 7.870 8.174 -0.304 RESID 72 (K): N 122.810 122.810 123.432 -0.622 RESID 72 (K): HA 4.270 4.270 4.101 0.169 RESID 72 (K): CA 56.930 56.930 58.218 -1.288 RESID 72 (K): CB 32.630 32.630 32.601 0.029 RESID 72 (K): H 7.800 7.800 8.577 -0.777 RESID 73 (I): N 121.610 121.610 115.522 6.088 RESID 73 (I): HA 4.110 4.110 4.475 -0.365 RESID 73 (I): CA 61.830 61.830 59.853 1.977 RESID 73 (I): CB 38.630 38.630 37.028 1.602 RESID 73 (I): H 7.750 7.750 7.656 0.094 RESID 74 (S): N 120.410 120.410 118.582 1.828 RESID 74 (S): HA 4.300 4.300 4.673 -0.373 RESID 74 (S): CA 59.330 59.330 58.689 0.641 RESID 74 (S): CB 63.830 63.830 64.522 -0.692 RESID 74 (S): H 8.130 8.130 8.436 -0.306 RESID 75 (E): N 123.810 123.810 122.108 1.702 RESID 75 (E): HA 4.190 4.190 4.641 -0.451 RESID 75 (E): CA 57.330 57.330 56.161 1.169 RESID 75 (E): CB 30.130 30.130 30.650 -0.520 RESID 75 (E): H 8.270 8.270 8.151 0.119 RESID 76 (Y): N 122.410 122.410 119.826 2.584 RESID 76 (Y): HA 4.460 4.460 4.241 0.219 RESID 76 (Y): CA 58.130 58.130 59.217 -1.087 RESID 76 (Y): CB 38.630 38.630 38.528 0.102 RESID 76 (Y): H 7.980 7.980 8.456 -0.476 RESID 77 (R): N 124.710 124.710 120.074 4.636 RESID 77 (R): HA 4.200 4.200 4.491 -0.291 RESID 77 (R): CA 56.030 56.030 54.741 1.289 RESID 77 (R): CB 31.030 31.030 29.319 1.711 RESID 77 (R): H 7.880 7.880 7.323 0.557 RESID 78 (H): N 122.110 122.110 121.301 0.809 RESID 78 (H): HA 4.510 4.510 4.549 -0.039 RESID 78 (H): CA 56.330 56.330 56.031 0.299 RESID 78 (H): CB 30.830 30.830 27.602 3.228 RESID 78 (H): H 8.120 8.120 8.371 -0.251 RESID 79 (Y): N 123.610 123.610 121.080 2.530 RESID 79 (Y): HA 4.590 4.590 4.767 -0.177 RESID 79 (Y): CA 57.830 57.830 57.441 0.389 RESID 79 (Y): CB 39.130 39.130 40.911 -1.781 RESID 79 (Y): H 7.970 7.970 7.832 0.138 N HA C CA CB H RESID 1 (M): 2.903 -0.044 ----- 0.796 0.788 0.685 RESID 2 (F): -2.431 -0.115 ----- 1.594 -1.576 -0.166 RESID 3 (Q): 3.887 -0.258 ----- 1.682 -0.400 0.070 RESID 4 (D): 5.002 0.050 ----- 0.493 -0.277 0.076 RESID 5 (P): ----- -0.440 ----- 0.614 -0.404 ----- RESID 6 (Q): 1.357 -0.148 ----- 1.208 2.522 0.118 RESID 7 (E): 1.916 -0.046 ----- -0.067 0.399 0.224 RESID 8 (R): 4.319 -0.252 ----- 0.521 -1.044 0.103 RESID 9 (P): ----- -0.287 ----- 0.874 -0.902 ----- RESID 10 (R): 8.219 -0.117 ----- 0.870 0.407 0.123 RESID 11 (K): -0.984 0.255 ----- -1.174 0.597 0.112 RESID 12 (L): -1.348 -0.054 ----- 0.004 0.756 0.997 RESID 13 (P): ----- -0.056 ----- 1.527 -0.294 ----- RESID 14 (Q): 0.303 0.051 ----- 0.051 0.429 -1.295 RESID 15 (L): 2.423 -0.184 ----- 0.406 0.299 -0.122 RESID 16 (C): -0.038 -0.263 ----- 0.874 0.186 -0.056 RESID 17 (T): 1.301 -0.002 ----- -0.105 0.166 -0.029 RESID 18 (E): 4.126 -0.121 ----- 0.845 0.151 0.414 RESID 19 (L): 1.907 -0.048 ----- -0.570 0.326 -0.062 RESID 20 (Q): 2.609 -0.113 ----- -0.263 0.054 0.246 RESID 21 (T): 4.860 0.378 ----- -1.260 0.153 -0.141 RESID 22 (T): -1.655 0.267 ----- -0.748 2.808 0.694 RESID 23 (I): 2.600 0.064 ----- -0.795 0.796 0.760 RESID 24 (H): 5.484 -0.264 ----- 0.862 1.754 -0.419 RESID 25 (D): -1.950 0.102 ----- 0.299 1.313 -0.344 RESID 26 (I): 1.539 0.034 ----- 0.552 -0.968 -0.064 RESID 27 (I): 2.878 0.274 ----- -1.039 1.001 -0.002 RESID 28 (L): -0.121 0.113 ----- -0.886 2.939 0.102 RESID 29 (E): 0.548 -0.011 ----- 0.614 0.589 0.630 RESID 30 (C): 5.237 -0.859 ----- -1.399 4.928 -0.242 RESID 31 (V): 3.667 0.108 ----- -1.375 -0.220 0.759 RESID 32 (Y): 7.557 -0.183 ----- 0.892 2.315 1.160 RESID 33 (C): 3.241 0.209 ----- 0.166 3.560 0.500 RESID 34 (K): 4.728 0.312 ----- 0.625 -0.619 -0.339 RESID 35 (Q): 6.507 -0.068 ----- 1.456 -0.505 0.571 RESID 36 (Q): -0.729 0.159 ----- 0.287 0.366 -0.002 RESID 37 (L): 3.424 -0.039 ----- 1.703 -0.579 1.053 RESID 38 (L): 1.933 0.055 ----- -0.587 0.181 1.556 RESID 39 (R): 1.639 -0.208 ----- -1.581 -2.810 0.103 RESID 40 (R): -1.957 -0.095 ----- -0.875 -0.507 0.106 RESID 41 (E): 0.798 0.152 ----- -0.110 0.877 -0.953 RESID 42 (V): 4.984 -0.312 ----- 1.582 -0.291 0.239 RESID 43 (Y): -0.001 0.196 ----- -0.905 -0.680 -0.095 RESID 44 (D): 1.381 0.236 ----- 0.084 0.994 0.198 RESID 45 (F): 7.141 -0.251 ----- 1.019 0.133 0.719 RESID 46 (A): -0.292 0.166 ----- 0.484 0.002 -0.380 RESID 47 (R): 5.800 -0.241 ----- 2.392 -0.079 0.278 RESID 48 (R): 1.441 -0.537 ----- 2.388 -1.129 0.203 RESID 49 (D): 1.067 -0.373 ----- 0.791 -0.631 -0.463 RESID 50 (L): -5.020 -0.438 ----- 0.983 -3.174 -0.868 RESID 51 (C): 0.682 -0.426 ----- 2.887 -2.173 -0.253 RESID 52 (I): 1.605 -0.291 ----- -2.255 -1.605 -0.520 RESID 53 (V): 3.967 -0.319 ----- 1.081 2.854 0.053 RESID 54 (Y): -2.850 0.097 ----- -0.245 1.876 0.099 RESID 55 (R): -0.706 0.244 ----- -0.271 1.758 0.597 RESID 56 (D): 4.425 0.021 ----- -0.979 0.000 0.514 RESID 57 (G): -2.248 ----- ----- 0.451 ----- 0.485 RESID 58 (N): 2.764 0.220 ----- -0.374 -0.255 0.093 RESID 59 (P): ----- -0.060 ----- -0.524 2.222 ----- RESID 60 (Y): -2.964 -0.163 ----- 1.845 0.987 0.922 RESID 61 (A): 2.099 0.314 ----- -0.003 -0.415 -0.686 RESID 62 (V): 2.428 1.277 ----- 0.268 2.969 -1.996 RESID 63 (C): 4.658 0.158 ----- 0.172 1.918 1.256 RESID 64 (D): -1.146 0.198 ----- -0.014 1.334 -0.103 RESID 65 (K): 3.874 0.110 ----- 2.032 1.138 0.462 RESID 66 (C): 6.505 -0.313 ----- 1.250 4.224 1.279 RESID 67 (L): 4.741 -0.004 ----- 0.332 0.355 -0.022 RESID 68 (K): 3.584 -0.183 ----- 1.181 0.131 0.509 RESID 69 (F): 2.086 0.030 ----- 1.330 0.726 0.654 RESID 70 (Y): 0.527 -0.169 ----- 1.340 3.525 -0.217 RESID 71 (S): -1.934 -0.193 ----- 1.083 -1.012 -0.304 RESID 72 (K): -0.622 0.169 ----- -1.288 0.029 -0.777 RESID 73 (I): 6.088 -0.365 ----- 1.977 1.602 0.094 RESID 74 (S): 1.828 -0.373 ----- 0.641 -0.692 -0.306 RESID 75 (E): 1.702 -0.451 ----- 1.169 -0.520 0.119 RESID 76 (Y): 2.584 0.219 ----- -1.087 0.102 -0.476 RESID 77 (R): 4.636 -0.291 ----- 1.289 1.711 0.557 RESID 78 (H): 0.809 -0.039 ----- 0.299 3.228 -0.251 RESID 79 (Y): 2.530 -0.177 ----- 0.389 -1.781 0.138 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 75 Average Difference: -2.051 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 81 Average Difference: 0.054 +/- 0.283 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: 1.096 ppm Count: 80 Average Difference: -0.361 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 79 Average Difference: -0.497 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 75 Average Difference: -0.116 +/- 0.586 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.219 0.071 RESID 0 (A): CA 52.530 52.530 51.645 0.885 RESID 0 (A): CB 19.730 19.730 19.267 0.463 RESID 1 (M): N 122.210 122.210 119.461 2.749 RESID 1 (M): HA 4.300 4.300 4.616 -0.316 RESID 1 (M): CA 56.030 56.030 54.125 1.905 RESID 1 (M): CB 33.430 33.430 32.680 0.750 RESID 1 (M): H 8.370 8.370 7.642 0.728 RESID 2 (F): N 122.310 122.310 125.495 -3.185 RESID 2 (F): HA 4.630 4.630 4.796 -0.166 RESID 2 (F): CA 57.330 57.330 55.866 1.464 RESID 2 (F): CB 39.430 39.430 40.694 -1.264 RESID 2 (F): H 8.370 8.370 8.033 0.337 RESID 3 (Q): N 123.510 123.510 118.928 4.582 RESID 3 (Q): HA 4.180 4.180 4.369 -0.189 RESID 3 (Q): CA 56.130 56.130 54.792 1.338 RESID 3 (Q): CB 29.930 29.930 29.213 0.717 RESID 3 (Q): H 8.260 8.260 8.427 -0.167 RESID 4 (D): N 125.010 125.010 120.496 4.514 RESID 4 (D): HA 4.790 4.790 4.731 0.059 RESID 4 (D): CA 51.930 51.930 51.890 0.040 RESID 4 (D): CB 41.730 41.730 40.878 0.852 RESID 4 (D): H 8.420 8.420 8.405 0.015 RESID 5 (P): HA 4.120 4.120 4.539 -0.419 RESID 5 (P): CA 64.030 64.030 63.810 0.220 RESID 5 (P): CB 32.330 32.330 32.785 -0.455 RESID 6 (Q): N 119.710 119.710 117.070 2.640 RESID 6 (Q): HA 4.160 4.160 4.184 -0.024 RESID 6 (Q): CA 56.630 56.630 54.994 1.636 RESID 6 (Q): CB 29.330 29.330 29.131 0.199 RESID 6 (Q): H 8.430 8.430 7.874 0.556 RESID 7 (E): N 122.110 122.110 121.303 0.807 RESID 7 (E): HA 4.200 4.200 4.169 0.031 RESID 7 (E): CA 56.030 56.030 56.887 -0.857 RESID 7 (E): CB 30.530 30.530 29.904 0.626 RESID 7 (E): H 7.940 7.940 8.462 -0.522 RESID 8 (R): N 123.410 123.410 118.830 4.580 RESID 8 (R): HA 4.400 4.400 5.089 -0.689 RESID 8 (R): CA 54.130 54.130 53.003 1.127 RESID 8 (R): CB 29.330 29.330 29.522 -0.192 RESID 8 (R): H 7.660 7.660 7.856 -0.196 RESID 9 (P): HA 4.350 4.350 4.628 -0.278 RESID 9 (P): CA 63.530 63.530 62.331 1.199 RESID 9 (P): CB 32.630 32.630 32.825 -0.195 RESID 10 (R): N 123.810 123.810 118.535 5.275 RESID 10 (R): HA 4.670 4.670 4.569 0.101 RESID 10 (R): CA 56.830 56.830 56.176 0.654 RESID 10 (R): CB 32.530 32.530 30.495 2.035 RESID 10 (R): H 8.710 8.710 8.670 0.040 RESID 11 (K): N 118.410 118.410 119.447 -1.037 RESID 11 (K): HA 5.050 5.050 4.675 0.375 RESID 11 (K): CA 53.330 53.330 54.628 -1.298 RESID 11 (K): CB 35.430 35.430 32.688 2.742 RESID 11 (K): H 7.800 7.800 7.669 0.131 RESID 12 (L): N 125.010 125.010 128.085 -3.075 RESID 12 (L): HA 4.170 4.170 4.253 -0.083 RESID 12 (L): CA 59.730 59.730 59.519 0.211 RESID 12 (L): CB 40.530 40.530 39.906 0.624 RESID 12 (L): H 10.210 10.210 9.225 0.985 RESID 13 (P): HA 4.220 4.220 4.255 -0.035 RESID 13 (P): CA 67.230 67.230 65.512 1.718 RESID 13 (P): CB 30.730 30.730 31.167 -0.437 RESID 14 (Q): N 117.810 117.810 117.793 0.017 RESID 14 (Q): HA 4.190 4.190 4.149 0.041 RESID 14 (Q): CA 59.030 59.030 59.029 0.001 RESID 14 (Q): CB 28.630 28.630 28.383 0.247 RESID 14 (Q): H 7.110 7.110 8.231 -1.121 RESID 15 (L): N 124.710 124.710 122.165 2.545 RESID 15 (L): HA 4.010 4.010 4.146 -0.136 RESID 15 (L): CA 58.330 58.330 57.904 0.426 RESID 15 (L): CB 42.030 42.030 41.689 0.341 RESID 15 (L): H 8.010 8.010 8.284 -0.274 RESID 16 (C): N 117.210 117.210 116.957 0.253 RESID 16 (C): HA 3.750 3.750 3.992 -0.242 RESID 16 (C): CA 64.730 64.730 63.895 0.836 RESID 16 (C): CB 26.230 26.230 25.971 0.259 RESID 16 (C): H 8.380 8.380 8.480 -0.100 RESID 17 (T): N 117.810 117.810 115.810 2.000 RESID 17 (T): HA 4.000 4.000 4.060 -0.060 RESID 17 (T): CA 66.830 66.830 67.074 -0.244 RESID 17 (T): CB 68.830 68.830 68.686 0.144 RESID 17 (T): H 7.720 7.720 7.593 0.127 RESID 18 (E): N 125.410 125.410 120.904 4.506 RESID 18 (E): HA 4.070 4.070 4.135 -0.065 RESID 18 (E): CA 59.730 59.730 58.873 0.857 RESID 18 (E): CB 29.730 29.730 29.317 0.413 RESID 18 (E): H 8.010 8.010 7.447 0.563 RESID 19 (L): N 118.810 118.810 116.641 2.169 RESID 19 (L): HA 4.300 4.300 4.438 -0.138 RESID 19 (L): CA 54.830 54.830 55.339 -0.509 RESID 19 (L): CB 42.330 42.330 41.883 0.448 RESID 19 (L): H 8.010 8.010 7.973 0.037 RESID 20 (Q): N 118.310 118.310 115.417 2.893 RESID 20 (Q): HA 3.950 3.950 4.057 -0.107 RESID 20 (Q): CA 56.730 56.730 57.110 -0.380 RESID 20 (Q): CB 26.130 26.130 26.434 -0.304 RESID 20 (Q): H 7.860 7.860 7.767 0.093 RESID 21 (T): N 115.910 115.910 111.792 4.118 RESID 21 (T): HA 4.950 4.950 4.596 0.354 RESID 21 (T): CA 58.530 58.530 60.000 -1.470 RESID 21 (T): CB 70.330 70.330 70.885 -0.555 RESID 21 (T): H 8.250 8.250 8.398 -0.148 RESID 22 (T): N 112.810 112.810 114.742 -1.932 RESID 22 (T): HA 4.880 4.880 4.616 0.264 RESID 22 (T): CA 59.730 59.730 60.228 -0.498 RESID 22 (T): CB 74.130 74.130 71.314 2.816 RESID 22 (T): H 8.660 8.660 7.920 0.740 RESID 23 (I): N 123.710 123.710 120.862 2.848 RESID 23 (I): HA 3.780 3.780 3.653 0.127 RESID 23 (I): CA 63.430 63.430 64.522 -1.092 RESID 23 (I): CB 38.630 38.630 37.702 0.928 RESID 23 (I): H 9.060 9.060 8.316 0.744 RESID 24 (H): N 119.510 119.510 112.985 6.525 RESID 24 (H): HA 4.440 4.440 4.667 -0.227 RESID 24 (H): CA 57.030 57.030 55.268 1.762 RESID 24 (H): CB 30.830 30.830 28.794 2.036 RESID 24 (H): H 7.040 7.040 7.498 -0.458 RESID 25 (D): N 116.810 116.810 118.842 -2.032 RESID 25 (D): HA 4.760 4.760 4.635 0.125 RESID 25 (D): CA 54.430 54.430 53.983 0.447 RESID 25 (D): CB 44.330 44.330 43.372 0.958 RESID 25 (D): H 7.250 7.250 7.644 -0.394 RESID 26 (I): N 123.210 123.210 121.433 1.777 RESID 26 (I): HA 3.930 3.930 3.876 0.054 RESID 26 (I): CA 63.030 63.030 62.357 0.673 RESID 26 (I): CB 37.930 37.930 38.886 -0.956 RESID 26 (I): H 7.750 7.750 7.785 -0.035 RESID 27 (I): N 131.110 131.110 129.293 1.817 RESID 27 (I): HA 4.380 4.380 4.060 0.320 RESID 27 (I): CA 58.830 58.830 60.100 -1.270 RESID 27 (I): CB 37.630 37.630 36.492 1.138 RESID 27 (I): H 8.270 8.270 8.335 -0.065 RESID 28 (L): N 129.410 129.410 128.451 0.959 RESID 28 (L): HA 4.660 4.660 4.580 0.080 RESID 28 (L): CA 52.530 52.530 53.056 -0.526 RESID 28 (L): CB 48.330 48.330 45.456 2.874 RESID 28 (L): H 8.500 8.500 8.185 0.315 RESID 29 (E): N 121.910 121.910 121.084 0.826 RESID 29 (E): HA 4.680 4.680 4.726 -0.046 RESID 29 (E): CA 53.930 53.930 53.336 0.594 RESID 29 (E): CB 33.030 33.030 32.349 0.680 RESID 29 (E): H 8.860 8.860 8.252 0.608 RESID 30 (C): N 125.710 125.710 120.341 5.369 RESID 30 (C): HA 4.020 4.020 4.925 -0.905 RESID 30 (C): CA 58.230 58.230 59.301 -1.071 RESID 30 (C): CB 31.730 31.730 27.093 4.637 RESID 30 (C): H 8.270 8.270 8.541 -0.271 RESID 31 (V): N 132.310 132.310 128.149 4.161 RESID 31 (V): HA 3.100 3.100 3.094 0.006 RESID 31 (V): CA 64.230 64.230 64.987 -0.757 RESID 31 (V): CB 31.630 31.630 31.859 -0.229 RESID 31 (V): H 8.860 8.860 8.027 0.833 RESID 32 (Y): N 124.310 124.310 114.542 9.768 RESID 32 (Y): HA 4.440 4.440 4.530 -0.090 RESID 32 (Y): CA 61.030 61.030 58.766 2.264 RESID 32 (Y): CB 40.130 40.130 38.867 1.263 RESID 32 (Y): H 8.590 8.590 7.140 1.450 RESID 33 (C): N 119.810 119.810 115.792 4.018 RESID 33 (C): HA 4.840 4.840 4.579 0.261 RESID 33 (C): CA 59.430 59.430 59.024 0.406 RESID 33 (C): CB 32.230 32.230 28.476 3.754 RESID 33 (C): H 8.070 8.070 7.723 0.347 RESID 34 (K): N 119.910 119.910 116.590 3.320 RESID 34 (K): HA 4.190 4.190 3.914 0.276 RESID 34 (K): CA 57.830 57.830 56.747 1.083 RESID 34 (K): CB 29.330 29.330 30.106 -0.776 RESID 34 (K): H 7.860 7.860 7.902 -0.042 RESID 35 (Q): N 120.710 120.710 117.315 3.395 RESID 35 (Q): HA 4.360 4.360 4.439 -0.079 RESID 35 (Q): CA 55.430 55.430 54.284 1.146 RESID 35 (Q): CB 29.630 29.630 30.486 -0.856 RESID 35 (Q): H 8.270 8.270 7.988 0.282 RESID 36 (Q): N 123.710 123.710 123.455 0.255 RESID 36 (Q): HA 4.300 4.300 4.256 0.044 RESID 36 (Q): CA 56.730 56.730 56.566 0.164 RESID 36 (Q): CB 29.330 29.330 28.946 0.384 RESID 36 (Q): H 8.640 8.640 8.594 0.046 RESID 37 (L): N 131.310 131.310 125.909 5.401 RESID 37 (L): HA 4.110 4.110 4.167 -0.057 RESID 37 (L): CA 57.330 57.330 55.391 1.939 RESID 37 (L): CB 41.930 41.930 42.484 -0.554 RESID 37 (L): H 8.870 8.870 7.928 0.942 RESID 38 (L): N 126.310 126.310 124.482 1.828 RESID 38 (L): HA 4.310 4.310 4.247 0.063 RESID 38 (L): CA 54.230 54.230 54.834 -0.604 RESID 38 (L): CB 43.130 43.130 42.672 0.458 RESID 38 (L): H 9.850 9.850 8.403 1.447 RESID 39 (R): N 127.110 127.110 125.697 1.413 RESID 39 (R): HA 3.520 3.520 3.691 -0.171 RESID 39 (R): CA 57.830 57.830 59.887 -2.057 RESID 39 (R): CB 26.930 26.930 29.983 -3.053 RESID 39 (R): H 8.970 8.970 8.861 0.109 RESID 40 (R): N 115.810 115.810 118.485 -2.675 RESID 40 (R): HA 4.080 4.080 4.300 -0.220 RESID 40 (R): CA 59.130 59.130 59.693 -0.563 RESID 40 (R): CB 29.330 29.330 29.605 -0.275 RESID 40 (R): H 8.610 8.610 8.716 -0.106 RESID 41 (E): N 119.910 119.910 119.052 0.858 RESID 41 (E): HA 4.250 4.250 4.443 -0.193 RESID 41 (E): CA 59.030 59.030 58.591 0.439 RESID 41 (E): CB 30.330 30.330 29.056 1.274 RESID 41 (E): H 6.950 6.950 7.919 -0.969 RESID 42 (V): N 125.010 125.010 119.846 5.164 RESID 42 (V): HA 3.240 3.240 3.653 -0.413 RESID 42 (V): CA 67.630 67.630 65.357 2.273 RESID 42 (V): CB 31.330 31.330 30.689 0.641 RESID 42 (V): H 7.820 7.820 8.280 -0.460 RESID 43 (Y): N 118.410 118.410 119.576 -1.166 RESID 43 (Y): HA 4.430 4.430 4.163 0.267 RESID 43 (Y): CA 58.830 58.830 61.387 -2.557 RESID 43 (Y): CB 36.730 36.730 37.229 -0.499 RESID 43 (Y): H 7.820 7.820 8.111 -0.291 RESID 44 (D): N 122.410 122.410 120.311 2.099 RESID 44 (D): HA 4.600 4.600 4.311 0.289 RESID 44 (D): CA 57.830 57.830 58.141 -0.311 RESID 44 (D): CB 41.030 41.030 40.507 0.523 RESID 44 (D): H 8.540 8.540 7.961 0.579 RESID 45 (F): N 126.210 126.210 119.387 6.823 RESID 45 (F): HA 3.910 3.910 4.114 -0.204 RESID 45 (F): CA 62.630 62.630 61.889 0.741 RESID 45 (F): CB 39.330 39.330 39.143 0.187 RESID 45 (F): H 8.320 8.320 8.040 0.280 RESID 46 (A): N 119.110 119.110 119.959 -0.849 RESID 46 (A): HA 4.520 4.520 4.369 0.151 RESID 46 (A): CA 54.230 54.230 53.829 0.401 RESID 46 (A): CB 18.730 18.730 18.823 -0.094 RESID 46 (A): H 7.740 7.740 7.652 0.088 RESID 47 (R): N 124.010 124.010 117.657 6.353 RESID 47 (R): HA 4.050 4.050 4.285 -0.235 RESID 47 (R): CA 59.630 59.630 57.200 2.430 RESID 47 (R): CB 30.430 30.430 30.358 0.072 RESID 47 (R): H 8.500 8.500 8.310 0.190 RESID 48 (R): N 119.110 119.110 118.771 0.339 RESID 48 (R): HA 4.010 4.010 4.518 -0.508 RESID 48 (R): CA 57.130 57.130 54.637 2.493 RESID 48 (R): CB 31.130 31.130 31.762 -0.632 RESID 48 (R): H 7.940 7.940 7.787 0.153 RESID 49 (D): N 120.910 120.910 119.902 1.008 RESID 49 (D): HA 4.420 4.420 4.752 -0.332 RESID 49 (D): CA 54.530 54.530 54.006 0.524 RESID 49 (D): CB 39.930 39.930 40.218 -0.288 RESID 49 (D): H 7.950 7.950 8.481 -0.531 RESID 50 (L): N 118.410 118.410 122.948 -4.538 RESID 50 (L): HA 4.150 4.150 4.519 -0.369 RESID 50 (L): CA 54.230 54.230 53.557 0.673 RESID 50 (L): CB 41.130 41.130 43.598 -2.468 RESID 50 (L): H 6.640 6.640 7.541 -0.901 RESID 51 (C): N 117.410 117.410 118.418 -1.008 RESID 51 (C): HA 4.930 4.930 4.989 -0.059 RESID 51 (C): CA 58.930 58.930 55.631 3.299 RESID 51 (C): CB 28.630 28.630 30.039 -1.409 RESID 51 (C): H 8.030 8.030 8.176 -0.146 RESID 52 (I): N 125.110 125.110 122.911 2.199 RESID 52 (I): HA 4.010 4.010 4.419 -0.409 RESID 52 (I): CA 59.630 59.630 62.066 -2.436 RESID 52 (I): CB 37.330 37.330 39.105 -1.775 RESID 52 (I): H 8.500 8.500 9.058 -0.558 RESID 53 (V): N 127.010 127.010 123.081 3.929 RESID 53 (V): HA 4.370 4.370 4.648 -0.278 RESID 53 (V): CA 60.630 60.630 60.250 0.380 RESID 53 (V): CB 34.230 34.230 32.005 2.225 RESID 53 (V): H 8.130 8.130 8.131 -0.001 RESID 54 (Y): N 124.910 124.910 126.481 -1.571 RESID 54 (Y): HA 5.400 5.400 5.198 0.202 RESID 54 (Y): CA 57.330 57.330 57.695 -0.365 RESID 54 (Y): CB 41.030 41.030 39.794 1.236 RESID 54 (Y): H 8.700 8.700 8.658 0.042 RESID 55 (R): N 123.810 123.810 125.499 -1.689 RESID 55 (R): HA 4.640 4.640 4.448 0.192 RESID 55 (R): CA 55.430 55.430 55.497 -0.067 RESID 55 (R): CB 32.830 32.830 30.240 2.590 RESID 55 (R): H 8.870 8.870 8.454 0.416 RESID 56 (D): N 129.110 129.110 125.409 3.701 RESID 56 (D): HA 4.310 4.310 4.301 0.009 RESID 56 (D): CA 55.830 55.830 56.745 -0.915 RESID 56 (D): CB 40.130 40.130 40.052 0.078 RESID 56 (D): H 9.620 9.620 8.927 0.693 RESID 57 (G): N 104.510 104.510 107.236 -2.726 RESID 57 (G): CA 45.630 45.630 44.959 0.671 RESID 57 (G): H 8.720 8.720 8.135 0.585 RESID 58 (N): N 122.210 122.210 119.413 2.797 RESID 58 (N): HA 5.400 5.400 5.158 0.242 RESID 58 (N): CA 50.330 50.330 51.023 -0.693 RESID 58 (N): CB 40.430 40.430 40.885 -0.455 RESID 58 (N): H 8.120 8.120 7.934 0.186 RESID 59 (P): HA 3.790 3.790 3.432 0.358 RESID 59 (P): CA 62.030 62.030 62.270 -0.240 RESID 59 (P): CB 33.530 33.530 31.095 2.435 RESID 60 (Y): N 119.810 119.810 122.191 -2.381 RESID 60 (Y): HA 4.360 4.360 4.445 -0.085 RESID 60 (Y): CA 58.230 58.230 56.459 1.771 RESID 60 (Y): CB 43.430 43.430 42.516 0.914 RESID 60 (Y): H 8.590 8.590 7.634 0.956 RESID 61 (A): N 123.810 123.810 120.745 3.065 RESID 61 (A): HA 4.420 4.420 4.264 0.156 RESID 61 (A): CA 49.330 49.330 49.003 0.327 RESID 61 (A): CB 20.330 20.330 21.368 -1.038 RESID 61 (A): H 8.010 8.010 8.935 -0.925 RESID 62 (V): N 120.510 120.510 118.325 2.185 RESID 62 (V): HA 5.500 5.500 4.299 1.201 RESID 62 (V): CA 61.230 61.230 61.578 -0.348 RESID 62 (V): CB 36.330 36.330 33.001 3.329 RESID 62 (V): H 6.380 6.380 8.341 -1.961 RESID 63 (C): N 130.310 130.310 125.981 4.329 RESID 63 (C): HA 4.560 4.560 4.423 0.137 RESID 63 (C): CA 58.430 58.430 58.501 -0.070 RESID 63 (C): CB 31.130 31.130 29.049 2.081 RESID 63 (C): H 9.430 9.430 8.321 1.109 RESID 64 (D): N 121.110 121.110 121.259 -0.149 RESID 64 (D): HA 4.410 4.410 4.306 0.104 RESID 64 (D): CA 58.230 58.230 58.453 -0.223 RESID 64 (D): CB 42.330 42.330 40.876 1.454 RESID 64 (D): H 9.120 9.120 8.766 0.354 RESID 65 (K): N 122.110 122.110 119.135 2.975 RESID 65 (K): HA 4.010 4.010 3.840 0.170 RESID 65 (K): CA 60.130 60.130 58.779 1.351 RESID 65 (K): CB 32.830 32.830 32.286 0.544 RESID 65 (K): H 8.330 8.330 7.641 0.689 RESID 66 (C): N 125.610 125.610 118.828 6.782 RESID 66 (C): HA 4.110 4.110 4.299 -0.189 RESID 66 (C): CA 63.530 63.530 62.426 1.104 RESID 66 (C): CB 30.730 30.730 26.484 4.246 RESID 66 (C): H 8.700 8.700 7.577 1.123 RESID 67 (L): N 125.310 125.310 121.538 3.772 RESID 67 (L): HA 4.000 4.000 3.836 0.164 RESID 67 (L): CA 58.530 58.530 58.582 -0.052 RESID 67 (L): CB 42.130 42.130 41.258 0.872 RESID 67 (L): H 8.470 8.470 8.851 -0.381 RESID 68 (K): N 119.010 119.010 119.635 -0.625 RESID 68 (K): HA 3.980 3.980 3.882 0.098 RESID 68 (K): CA 58.830 58.830 59.482 -0.652 RESID 68 (K): CB 32.130 32.130 32.050 0.081 RESID 68 (K): H 7.810 7.810 7.384 0.426 RESID 69 (F): N 121.710 121.710 117.511 4.199 RESID 69 (F): HA 4.280 4.280 4.125 0.155 RESID 69 (F): CA 59.930 59.930 59.231 0.699 RESID 69 (F): CB 39.430 39.430 37.774 1.656 RESID 69 (F): H 7.810 7.810 7.019 0.791 RESID 70 (Y): N 120.110 120.110 117.106 3.004 RESID 70 (Y): HA 4.320 4.320 4.460 -0.140 RESID 70 (Y): CA 60.330 60.330 60.906 -0.575 RESID 70 (Y): CB 40.430 40.430 38.062 2.368 RESID 70 (Y): H 8.280 8.280 8.957 -0.677 RESID 71 (S): N 117.210 117.210 115.171 2.039 RESID 71 (S): HA 4.320 4.320 4.339 -0.019 RESID 71 (S): CA 60.130 60.130 60.901 -0.771 RESID 71 (S): CB 63.630 63.630 62.892 0.738 RESID 71 (S): H 7.870 7.870 8.022 -0.152 RESID 72 (K): N 122.810 122.810 121.887 0.923 RESID 72 (K): HA 4.270 4.270 4.061 0.209 RESID 72 (K): CA 56.930 56.930 57.721 -0.791 RESID 72 (K): CB 32.630 32.630 32.328 0.302 RESID 72 (K): H 7.800 7.800 7.418 0.382 RESID 73 (I): N 121.610 121.610 120.090 1.520 RESID 73 (I): HA 4.110 4.110 3.897 0.213 RESID 73 (I): CA 61.830 61.830 65.189 -3.359 RESID 73 (I): CB 38.630 38.630 37.899 0.731 RESID 73 (I): H 7.750 7.750 8.279 -0.529 RESID 74 (S): N 120.410 120.410 114.766 5.644 RESID 74 (S): HA 4.300 4.300 4.393 -0.093 RESID 74 (S): CA 59.330 59.330 60.860 -1.530 RESID 74 (S): CB 63.830 63.830 63.319 0.511 RESID 74 (S): H 8.130 8.130 8.232 -0.102 RESID 75 (E): N 123.810 123.810 119.302 4.508 RESID 75 (E): HA 4.190 4.190 4.535 -0.345 RESID 75 (E): CA 57.330 57.330 55.346 1.984 RESID 75 (E): CB 30.130 30.130 30.544 -0.414 RESID 75 (E): H 8.270 8.270 7.484 0.786 RESID 76 (Y): N 122.410 122.410 121.640 0.770 RESID 76 (Y): HA 4.460 4.460 4.516 -0.056 RESID 76 (Y): CA 58.130 58.130 59.028 -0.898 RESID 76 (Y): CB 38.630 38.630 38.303 0.327 RESID 76 (Y): H 7.980 7.980 7.632 0.348 RESID 77 (R): N 124.710 124.710 127.479 -2.769 RESID 77 (R): HA 4.200 4.200 4.766 -0.566 RESID 77 (R): CA 56.030 56.030 54.651 1.379 RESID 77 (R): CB 31.030 31.030 29.948 1.082 RESID 77 (R): H 7.880 7.880 8.803 -0.923 RESID 78 (H): N 122.110 122.110 118.467 3.643 RESID 78 (H): HA 4.510 4.510 4.914 -0.404 RESID 78 (H): CA 56.330 56.330 55.578 0.752 RESID 78 (H): CB 30.830 30.830 28.394 2.436 RESID 78 (H): H 8.120 8.120 8.148 -0.028 RESID 79 (Y): N 123.610 123.610 124.280 -0.670 RESID 79 (Y): HA 4.590 4.590 4.763 -0.173 RESID 79 (Y): CA 57.830 57.830 57.355 0.475 RESID 79 (Y): CB 39.130 39.130 40.247 -1.117 RESID 79 (Y): H 7.970 7.970 8.692 -0.722 N HA C CA CB H RESID 1 (M): 2.749 -0.316 ----- 1.905 0.750 0.728 RESID 2 (F): -3.185 -0.166 ----- 1.464 -1.264 0.337 RESID 3 (Q): 4.582 -0.189 ----- 1.338 0.717 -0.167 RESID 4 (D): 4.514 0.059 ----- 0.040 0.852 0.015 RESID 5 (P): ----- -0.419 ----- 0.220 -0.455 ----- RESID 6 (Q): 2.640 -0.024 ----- 1.636 0.199 0.556 RESID 7 (E): 0.807 0.031 ----- -0.857 0.626 -0.522 RESID 8 (R): 4.580 -0.689 ----- 1.127 -0.192 -0.196 RESID 9 (P): ----- -0.278 ----- 1.199 -0.195 ----- RESID 10 (R): 5.275 0.101 ----- 0.654 2.035 0.040 RESID 11 (K): -1.037 0.375 ----- -1.298 2.742 0.131 RESID 12 (L): -3.075 -0.083 ----- 0.211 0.624 0.985 RESID 13 (P): ----- -0.035 ----- 1.718 -0.437 ----- RESID 14 (Q): 0.017 0.041 ----- 0.001 0.247 -1.121 RESID 15 (L): 2.545 -0.136 ----- 0.426 0.341 -0.274 RESID 16 (C): 0.253 -0.242 ----- 0.836 0.259 -0.100 RESID 17 (T): 2.000 -0.060 ----- -0.244 0.144 0.127 RESID 18 (E): 4.506 -0.065 ----- 0.857 0.413 0.563 RESID 19 (L): 2.169 -0.138 ----- -0.509 0.448 0.037 RESID 20 (Q): 2.893 -0.107 ----- -0.380 -0.304 0.093 RESID 21 (T): 4.118 0.354 ----- -1.470 -0.555 -0.148 RESID 22 (T): -1.932 0.264 ----- -0.498 2.816 0.740 RESID 23 (I): 2.848 0.127 ----- -1.092 0.928 0.744 RESID 24 (H): 6.525 -0.227 ----- 1.762 2.036 -0.458 RESID 25 (D): -2.032 0.125 ----- 0.447 0.958 -0.394 RESID 26 (I): 1.777 0.054 ----- 0.673 -0.956 -0.035 RESID 27 (I): 1.817 0.320 ----- -1.270 1.138 -0.065 RESID 28 (L): 0.959 0.080 ----- -0.526 2.874 0.315 RESID 29 (E): 0.826 -0.046 ----- 0.594 0.680 0.608 RESID 30 (C): 5.369 -0.905 ----- -1.071 4.637 -0.271 RESID 31 (V): 4.161 0.006 ----- -0.757 -0.229 0.833 RESID 32 (Y): 9.768 -0.090 ----- 2.264 1.263 1.450 RESID 33 (C): 4.018 0.261 ----- 0.406 3.754 0.347 RESID 34 (K): 3.320 0.276 ----- 1.083 -0.776 -0.042 RESID 35 (Q): 3.395 -0.079 ----- 1.146 -0.856 0.282 RESID 36 (Q): 0.255 0.044 ----- 0.164 0.384 0.046 RESID 37 (L): 5.401 -0.057 ----- 1.939 -0.554 0.942 RESID 38 (L): 1.828 0.063 ----- -0.604 0.458 1.447 RESID 39 (R): 1.413 -0.171 ----- -2.057 -3.053 0.109 RESID 40 (R): -2.675 -0.220 ----- -0.563 -0.275 -0.106 RESID 41 (E): 0.858 -0.193 ----- 0.439 1.274 -0.969 RESID 42 (V): 5.164 -0.413 ----- 2.273 0.641 -0.460 RESID 43 (Y): -1.166 0.267 ----- -2.557 -0.499 -0.291 RESID 44 (D): 2.099 0.289 ----- -0.311 0.523 0.579 RESID 45 (F): 6.823 -0.204 ----- 0.741 0.187 0.280 RESID 46 (A): -0.849 0.151 ----- 0.401 -0.094 0.088 RESID 47 (R): 6.353 -0.235 ----- 2.430 0.072 0.190 RESID 48 (R): 0.339 -0.508 ----- 2.493 -0.632 0.153 RESID 49 (D): 1.008 -0.332 ----- 0.524 -0.288 -0.531 RESID 50 (L): -4.538 -0.369 ----- 0.673 -2.468 -0.901 RESID 51 (C): -1.008 -0.059 ----- 3.299 -1.409 -0.146 RESID 52 (I): 2.199 -0.409 ----- -2.436 -1.775 -0.558 RESID 53 (V): 3.929 -0.278 ----- 0.380 2.225 -0.001 RESID 54 (Y): -1.571 0.202 ----- -0.365 1.236 0.042 RESID 55 (R): -1.689 0.192 ----- -0.067 2.590 0.416 RESID 56 (D): 3.701 0.009 ----- -0.915 0.078 0.693 RESID 57 (G): -2.726 ----- ----- 0.671 ----- 0.585 RESID 58 (N): 2.797 0.242 ----- -0.693 -0.455 0.186 RESID 59 (P): ----- 0.358 ----- -0.240 2.435 ----- RESID 60 (Y): -2.381 -0.085 ----- 1.771 0.914 0.956 RESID 61 (A): 3.065 0.156 ----- 0.327 -1.038 -0.925 RESID 62 (V): 2.185 1.201 ----- -0.348 3.329 -1.961 RESID 63 (C): 4.329 0.137 ----- -0.070 2.081 1.109 RESID 64 (D): -0.149 0.104 ----- -0.223 1.454 0.354 RESID 65 (K): 2.975 0.170 ----- 1.351 0.544 0.689 RESID 66 (C): 6.782 -0.189 ----- 1.104 4.246 1.123 RESID 67 (L): 3.772 0.164 ----- -0.052 0.872 -0.381 RESID 68 (K): -0.625 0.098 ----- -0.652 0.081 0.426 RESID 69 (F): 4.199 0.155 ----- 0.699 1.656 0.791 RESID 70 (Y): 3.004 -0.140 ----- -0.575 2.368 -0.677 RESID 71 (S): 2.039 -0.019 ----- -0.771 0.738 -0.152 RESID 72 (K): 0.923 0.209 ----- -0.791 0.302 0.382 RESID 73 (I): 1.520 0.213 ----- -3.359 0.731 -0.529 RESID 74 (S): 5.644 -0.093 ----- -1.530 0.511 -0.102 RESID 75 (E): 4.508 -0.345 ----- 1.984 -0.414 0.786 RESID 76 (Y): 0.770 -0.056 ----- -0.898 0.327 0.348 RESID 77 (R): -2.769 -0.566 ----- 1.379 1.082 -0.923 RESID 78 (H): 3.643 -0.404 ----- 0.752 2.436 -0.028 RESID 79 (Y): -0.670 -0.173 ----- 0.475 -1.117 -0.722 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 75 Average Difference: -1.972 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 81 Average Difference: 0.046 +/- 0.293 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: 1.245 ppm Count: 80 Average Difference: -0.239 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 79 Average Difference: -0.600 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 75 Average Difference: -0.100 +/- 0.616 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.359 -0.069 RESID 0 (A): CA 52.530 52.530 53.524 -0.994 RESID 0 (A): CB 19.730 19.730 19.188 0.542 RESID 1 (M): N 122.210 122.210 115.739 6.471 RESID 1 (M): HA 4.300 4.300 4.723 -0.423 RESID 1 (M): CA 56.030 56.030 54.883 1.147 RESID 1 (M): CB 33.430 33.430 33.955 -0.524 RESID 1 (M): H 8.370 8.370 7.616 0.754 RESID 2 (F): N 122.310 122.310 122.089 0.221 RESID 2 (F): HA 4.630 4.630 4.741 -0.111 RESID 2 (F): CA 57.330 57.330 57.397 -0.067 RESID 2 (F): CB 39.430 39.430 41.218 -1.788 RESID 2 (F): H 8.370 8.370 8.604 -0.234 RESID 3 (Q): N 123.510 123.510 121.639 1.871 RESID 3 (Q): HA 4.180 4.180 4.361 -0.181 RESID 3 (Q): CA 56.130 56.130 54.682 1.448 RESID 3 (Q): CB 29.930 29.930 29.295 0.635 RESID 3 (Q): H 8.260 8.260 8.097 0.163 RESID 4 (D): N 125.010 125.010 118.727 6.283 RESID 4 (D): HA 4.790 4.790 4.830 -0.040 RESID 4 (D): CA 51.930 51.930 51.170 0.759 RESID 4 (D): CB 41.730 41.730 41.973 -0.243 RESID 4 (D): H 8.420 8.420 8.489 -0.069 RESID 5 (P): HA 4.120 4.120 4.461 -0.341 RESID 5 (P): CA 64.030 64.030 64.686 -0.656 RESID 5 (P): CB 32.330 32.330 32.468 -0.138 RESID 6 (Q): N 119.710 119.710 114.682 5.028 RESID 6 (Q): HA 4.160 4.160 4.353 -0.193 RESID 6 (Q): CA 56.630 56.630 55.060 1.570 RESID 6 (Q): CB 29.330 29.330 28.642 0.688 RESID 6 (Q): H 8.430 8.430 8.244 0.186 RESID 7 (E): N 122.110 122.110 122.082 0.028 RESID 7 (E): HA 4.200 4.200 4.248 -0.048 RESID 7 (E): CA 56.030 56.030 55.965 0.064 RESID 7 (E): CB 30.530 30.530 28.529 2.001 RESID 7 (E): H 7.940 7.940 8.467 -0.527 RESID 8 (R): N 123.410 123.410 121.754 1.656 RESID 8 (R): HA 4.400 4.400 4.894 -0.494 RESID 8 (R): CA 54.130 54.130 53.416 0.714 RESID 8 (R): CB 29.330 29.330 30.447 -1.117 RESID 8 (R): H 7.660 7.660 8.187 -0.527 RESID 9 (P): HA 4.350 4.350 4.758 -0.408 RESID 9 (P): CA 63.530 63.530 62.550 0.980 RESID 9 (P): CB 32.630 32.630 33.875 -1.245 RESID 10 (R): N 123.810 123.810 117.518 6.292 RESID 10 (R): HA 4.670 4.670 4.685 -0.015 RESID 10 (R): CA 56.830 56.830 56.960 -0.130 RESID 10 (R): CB 32.530 32.530 31.405 1.125 RESID 10 (R): H 8.710 8.710 8.778 -0.068 RESID 11 (K): N 118.410 118.410 119.105 -0.695 RESID 11 (K): HA 5.050 5.050 4.725 0.325 RESID 11 (K): CA 53.330 53.330 54.298 -0.968 RESID 11 (K): CB 35.430 35.430 33.732 1.698 RESID 11 (K): H 7.800 7.800 7.774 0.026 RESID 12 (L): N 125.010 125.010 125.809 -0.799 RESID 12 (L): HA 4.170 4.170 4.224 -0.054 RESID 12 (L): CA 59.730 59.730 59.224 0.506 RESID 12 (L): CB 40.530 40.530 40.152 0.378 RESID 12 (L): H 10.210 10.210 9.091 1.119 RESID 13 (P): HA 4.220 4.220 4.252 -0.032 RESID 13 (P): CA 67.230 67.230 65.455 1.775 RESID 13 (P): CB 30.730 30.730 31.156 -0.426 RESID 14 (Q): N 117.810 117.810 117.931 -0.121 RESID 14 (Q): HA 4.190 4.190 4.152 0.038 RESID 14 (Q): CA 59.030 59.030 58.875 0.155 RESID 14 (Q): CB 28.630 28.630 28.343 0.287 RESID 14 (Q): H 7.110 7.110 8.377 -1.267 RESID 15 (L): N 124.710 124.710 121.934 2.776 RESID 15 (L): HA 4.010 4.010 4.169 -0.159 RESID 15 (L): CA 58.330 58.330 57.703 0.627 RESID 15 (L): CB 42.030 42.030 41.699 0.331 RESID 15 (L): H 8.010 8.010 7.981 0.029 RESID 16 (C): N 117.210 117.210 117.581 -0.371 RESID 16 (C): HA 3.750 3.750 4.022 -0.272 RESID 16 (C): CA 64.730 64.730 63.773 0.957 RESID 16 (C): CB 26.230 26.230 25.907 0.323 RESID 16 (C): H 8.380 8.380 8.541 -0.161 RESID 17 (T): N 117.810 117.810 115.956 1.854 RESID 17 (T): HA 4.000 4.000 3.966 0.034 RESID 17 (T): CA 66.830 66.830 67.140 -0.310 RESID 17 (T): CB 68.830 68.830 68.636 0.194 RESID 17 (T): H 7.720 7.720 7.720 0.000 RESID 18 (E): N 125.410 125.410 120.879 4.531 RESID 18 (E): HA 4.070 4.070 4.172 -0.102 RESID 18 (E): CA 59.730 59.730 58.816 0.914 RESID 18 (E): CB 29.730 29.730 29.510 0.220 RESID 18 (E): H 8.010 8.010 7.494 0.516 RESID 19 (L): N 118.810 118.810 116.577 2.233 RESID 19 (L): HA 4.300 4.300 4.242 0.058 RESID 19 (L): CA 54.830 54.830 55.311 -0.481 RESID 19 (L): CB 42.330 42.330 41.947 0.383 RESID 19 (L): H 8.010 8.010 7.947 0.063 RESID 20 (Q): N 118.310 118.310 116.097 2.213 RESID 20 (Q): HA 3.950 3.950 4.026 -0.076 RESID 20 (Q): CA 56.730 56.730 57.036 -0.306 RESID 20 (Q): CB 26.130 26.130 26.400 -0.270 RESID 20 (Q): H 7.860 7.860 7.775 0.085 RESID 21 (T): N 115.910 115.910 111.731 4.179 RESID 21 (T): HA 4.950 4.950 4.585 0.365 RESID 21 (T): CA 58.530 58.530 60.043 -1.513 RESID 21 (T): CB 70.330 70.330 70.793 -0.464 RESID 21 (T): H 8.250 8.250 8.415 -0.165 RESID 22 (T): N 112.810 112.810 114.499 -1.689 RESID 22 (T): HA 4.880 4.880 4.643 0.237 RESID 22 (T): CA 59.730 59.730 60.184 -0.454 RESID 22 (T): CB 74.130 74.130 71.136 2.994 RESID 22 (T): H 8.660 8.660 7.950 0.710 RESID 23 (I): N 123.710 123.710 120.021 3.689 RESID 23 (I): HA 3.780 3.780 3.736 0.044 RESID 23 (I): CA 63.430 63.430 64.218 -0.788 RESID 23 (I): CB 38.630 38.630 37.830 0.800 RESID 23 (I): H 9.060 9.060 8.287 0.773 RESID 24 (H): N 119.510 119.510 112.873 6.637 RESID 24 (H): HA 4.440 4.440 4.736 -0.296 RESID 24 (H): CA 57.030 57.030 55.181 1.849 RESID 24 (H): CB 30.830 30.830 29.159 1.671 RESID 24 (H): H 7.040 7.040 7.450 -0.410 RESID 25 (D): N 116.810 116.810 118.858 -2.048 RESID 25 (D): HA 4.760 4.760 4.695 0.065 RESID 25 (D): CA 54.430 54.430 54.406 0.024 RESID 25 (D): CB 44.330 44.330 43.029 1.301 RESID 25 (D): H 7.250 7.250 7.614 -0.364 RESID 26 (I): N 123.210 123.210 120.937 2.273 RESID 26 (I): HA 3.930 3.930 3.950 -0.020 RESID 26 (I): CA 63.030 63.030 62.842 0.188 RESID 26 (I): CB 37.930 37.930 38.646 -0.716 RESID 26 (I): H 7.750 7.750 7.682 0.068 RESID 27 (I): N 131.110 131.110 128.640 2.470 RESID 27 (I): HA 4.380 4.380 4.183 0.197 RESID 27 (I): CA 58.830 58.830 59.920 -1.090 RESID 27 (I): CB 37.630 37.630 36.870 0.761 RESID 27 (I): H 8.270 8.270 8.329 -0.059 RESID 28 (L): N 129.410 129.410 128.692 0.718 RESID 28 (L): HA 4.660 4.660 4.651 0.009 RESID 28 (L): CA 52.530 52.530 53.364 -0.834 RESID 28 (L): CB 48.330 48.330 45.624 2.706 RESID 28 (L): H 8.500 8.500 8.444 0.056 RESID 29 (E): N 121.910 121.910 120.454 1.456 RESID 29 (E): HA 4.680 4.680 4.733 -0.053 RESID 29 (E): CA 53.930 53.930 53.487 0.443 RESID 29 (E): CB 33.030 33.030 32.321 0.709 RESID 29 (E): H 8.860 8.860 8.217 0.643 RESID 30 (C): N 125.710 125.710 118.661 7.049 RESID 30 (C): HA 4.020 4.020 4.659 -0.639 RESID 30 (C): CA 58.230 58.230 60.819 -2.589 RESID 30 (C): CB 31.730 31.730 26.139 5.591 RESID 30 (C): H 8.270 8.270 8.660 -0.390 RESID 31 (V): N 132.310 132.310 124.508 7.802 RESID 31 (V): HA 3.100 3.100 3.253 -0.153 RESID 31 (V): CA 64.230 64.230 64.044 0.186 RESID 31 (V): CB 31.630 31.630 31.663 -0.033 RESID 31 (V): H 8.860 8.860 7.737 1.123 RESID 32 (Y): N 124.310 124.310 116.770 7.540 RESID 32 (Y): HA 4.440 4.440 4.473 -0.033 RESID 32 (Y): CA 61.030 61.030 58.874 2.156 RESID 32 (Y): CB 40.130 40.130 38.828 1.302 RESID 32 (Y): H 8.590 8.590 7.030 1.560 RESID 33 (C): N 119.810 119.810 116.388 3.422 RESID 33 (C): HA 4.840 4.840 4.351 0.489 RESID 33 (C): CA 59.430 59.430 59.699 -0.269 RESID 33 (C): CB 32.230 32.230 27.771 4.459 RESID 33 (C): H 8.070 8.070 7.950 0.120 RESID 34 (K): N 119.910 119.910 114.576 5.334 RESID 34 (K): HA 4.190 4.190 3.960 0.230 RESID 34 (K): CA 57.830 57.830 57.163 0.667 RESID 34 (K): CB 29.330 29.330 28.978 0.352 RESID 34 (K): H 7.860 7.860 8.252 -0.392 RESID 35 (Q): N 120.710 120.710 112.740 7.970 RESID 35 (Q): HA 4.360 4.360 4.665 -0.305 RESID 35 (Q): CA 55.430 55.430 53.159 2.271 RESID 35 (Q): CB 29.630 29.630 31.503 -1.873 RESID 35 (Q): H 8.270 8.270 7.623 0.647 RESID 36 (Q): N 123.710 123.710 120.984 2.726 RESID 36 (Q): HA 4.300 4.300 4.263 0.037 RESID 36 (Q): CA 56.730 56.730 56.642 0.088 RESID 36 (Q): CB 29.330 29.330 29.038 0.292 RESID 36 (Q): H 8.640 8.640 8.592 0.048 RESID 37 (L): N 131.310 131.310 125.674 5.636 RESID 37 (L): HA 4.110 4.110 4.194 -0.084 RESID 37 (L): CA 57.330 57.330 54.982 2.348 RESID 37 (L): CB 41.930 41.930 42.617 -0.687 RESID 37 (L): H 8.870 8.870 7.865 1.005 RESID 38 (L): N 126.310 126.310 123.391 2.919 RESID 38 (L): HA 4.310 4.310 4.317 -0.007 RESID 38 (L): CA 54.230 54.230 54.629 -0.399 RESID 38 (L): CB 43.130 43.130 42.927 0.203 RESID 38 (L): H 9.850 9.850 8.346 1.504 RESID 39 (R): N 127.110 127.110 126.232 0.878 RESID 39 (R): HA 3.520 3.520 3.787 -0.267 RESID 39 (R): CA 57.830 57.830 59.565 -1.735 RESID 39 (R): CB 26.930 26.930 29.896 -2.966 RESID 39 (R): H 8.970 8.970 8.927 0.043 RESID 40 (R): N 115.810 115.810 117.801 -1.991 RESID 40 (R): HA 4.080 4.080 4.225 -0.145 RESID 40 (R): CA 59.130 59.130 59.901 -0.771 RESID 40 (R): CB 29.330 29.330 29.690 -0.360 RESID 40 (R): H 8.610 8.610 8.663 -0.053 RESID 41 (E): N 119.910 119.910 118.447 1.463 RESID 41 (E): HA 4.250 4.250 4.493 -0.243 RESID 41 (E): CA 59.030 59.030 58.059 0.971 RESID 41 (E): CB 30.330 30.330 29.134 1.196 RESID 41 (E): H 6.950 6.950 7.813 -0.863 RESID 42 (V): N 125.010 125.010 120.391 4.619 RESID 42 (V): HA 3.240 3.240 3.585 -0.345 RESID 42 (V): CA 67.630 67.630 66.302 1.328 RESID 42 (V): CB 31.330 31.330 31.180 0.150 RESID 42 (V): H 7.820 7.820 8.062 -0.242 RESID 43 (Y): N 118.410 118.410 118.342 0.068 RESID 43 (Y): HA 4.430 4.430 4.148 0.282 RESID 43 (Y): CA 58.830 58.830 61.026 -2.196 RESID 43 (Y): CB 36.730 36.730 37.626 -0.896 RESID 43 (Y): H 7.820 7.820 7.995 -0.175 RESID 44 (D): N 122.410 122.410 119.359 3.051 RESID 44 (D): HA 4.600 4.600 4.360 0.240 RESID 44 (D): CA 57.830 57.830 58.071 -0.241 RESID 44 (D): CB 41.030 41.030 40.614 0.416 RESID 44 (D): H 8.540 8.540 7.849 0.691 RESID 45 (F): N 126.210 126.210 119.368 6.842 RESID 45 (F): HA 3.910 3.910 4.143 -0.233 RESID 45 (F): CA 62.630 62.630 61.453 1.177 RESID 45 (F): CB 39.330 39.330 39.032 0.298 RESID 45 (F): H 8.320 8.320 7.512 0.808 RESID 46 (A): N 119.110 119.110 119.567 -0.457 RESID 46 (A): HA 4.520 4.520 4.330 0.190 RESID 46 (A): CA 54.230 54.230 53.338 0.892 RESID 46 (A): CB 18.730 18.730 18.990 -0.260 RESID 46 (A): H 7.740 7.740 7.743 -0.003 RESID 47 (R): N 124.010 124.010 117.297 6.713 RESID 47 (R): HA 4.050 4.050 4.375 -0.325 RESID 47 (R): CA 59.630 59.630 56.398 3.232 RESID 47 (R): CB 30.430 30.430 30.440 -0.010 RESID 47 (R): H 8.500 8.500 7.850 0.650 RESID 48 (R): N 119.110 119.110 117.959 1.151 RESID 48 (R): HA 4.010 4.010 4.547 -0.537 RESID 48 (R): CA 57.130 57.130 55.053 2.077 RESID 48 (R): CB 31.130 31.130 32.267 -1.137 RESID 48 (R): H 7.940 7.940 7.558 0.382 RESID 49 (D): N 120.910 120.910 117.399 3.511 RESID 49 (D): HA 4.420 4.420 4.528 -0.108 RESID 49 (D): CA 54.530 54.530 54.276 0.254 RESID 49 (D): CB 39.930 39.930 40.268 -0.338 RESID 49 (D): H 7.950 7.950 8.450 -0.500 RESID 50 (L): N 118.410 118.410 120.660 -2.250 RESID 50 (L): HA 4.150 4.150 4.076 0.074 RESID 50 (L): CA 54.230 54.230 55.414 -1.184 RESID 50 (L): CB 41.130 41.130 41.809 -0.679 RESID 50 (L): H 6.640 6.640 7.551 -0.911 RESID 51 (C): N 117.410 117.410 117.275 0.135 RESID 51 (C): HA 4.930 4.930 4.761 0.169 RESID 51 (C): CA 58.930 58.930 55.573 3.357 RESID 51 (C): CB 28.630 28.630 31.089 -2.459 RESID 51 (C): H 8.030 8.030 7.911 0.119 RESID 52 (I): N 125.110 125.110 122.555 2.555 RESID 52 (I): HA 4.010 4.010 4.309 -0.299 RESID 52 (I): CA 59.630 59.630 62.005 -2.374 RESID 52 (I): CB 37.330 37.330 38.738 -1.408 RESID 52 (I): H 8.500 8.500 8.657 -0.157 RESID 53 (V): N 127.010 127.010 123.602 3.408 RESID 53 (V): HA 4.370 4.370 4.584 -0.214 RESID 53 (V): CA 60.630 60.630 59.959 0.671 RESID 53 (V): CB 34.230 34.230 32.759 1.471 RESID 53 (V): H 8.130 8.130 8.264 -0.134 RESID 54 (Y): N 124.910 124.910 126.113 -1.203 RESID 54 (Y): HA 5.400 5.400 5.187 0.213 RESID 54 (Y): CA 57.330 57.330 57.496 -0.166 RESID 54 (Y): CB 41.030 41.030 39.203 1.827 RESID 54 (Y): H 8.700 8.700 8.630 0.070 RESID 55 (R): N 123.810 123.810 125.620 -1.810 RESID 55 (R): HA 4.640 4.640 4.409 0.231 RESID 55 (R): CA 55.430 55.430 55.996 -0.566 RESID 55 (R): CB 32.830 32.830 30.459 2.371 RESID 55 (R): H 8.870 8.870 8.421 0.449 RESID 56 (D): N 129.110 129.110 125.346 3.764 RESID 56 (D): HA 4.310 4.310 4.330 -0.020 RESID 56 (D): CA 55.830 55.830 56.798 -0.968 RESID 56 (D): CB 40.130 40.130 40.191 -0.061 RESID 56 (D): H 9.620 9.620 9.205 0.415 RESID 57 (G): N 104.510 104.510 109.819 -5.309 RESID 57 (G): CA 45.630 45.630 45.097 0.533 RESID 57 (G): H 8.720 8.720 8.378 0.342 RESID 58 (N): N 122.210 122.210 118.794 3.416 RESID 58 (N): HA 5.400 5.400 5.127 0.273 RESID 58 (N): CA 50.330 50.330 50.880 -0.550 RESID 58 (N): CB 40.430 40.430 40.973 -0.543 RESID 58 (N): H 8.120 8.120 7.846 0.274 RESID 59 (P): HA 3.790 3.790 3.584 0.206 RESID 59 (P): CA 62.030 62.030 62.317 -0.287 RESID 59 (P): CB 33.530 33.530 30.945 2.585 RESID 60 (Y): N 119.810 119.810 122.847 -3.037 RESID 60 (Y): HA 4.360 4.360 4.529 -0.169 RESID 60 (Y): CA 58.230 58.230 56.254 1.976 RESID 60 (Y): CB 43.430 43.430 42.404 1.026 RESID 60 (Y): H 8.590 8.590 7.640 0.950 RESID 61 (A): N 123.810 123.810 121.608 2.202 RESID 61 (A): HA 4.420 4.420 4.131 0.289 RESID 61 (A): CA 49.330 49.330 49.199 0.132 RESID 61 (A): CB 20.330 20.330 20.756 -0.426 RESID 61 (A): H 8.010 8.010 8.817 -0.807 RESID 62 (V): N 120.510 120.510 117.660 2.850 RESID 62 (V): HA 5.500 5.500 4.220 1.280 RESID 62 (V): CA 61.230 61.230 61.425 -0.195 RESID 62 (V): CB 36.330 36.330 33.686 2.644 RESID 62 (V): H 6.380 6.380 8.182 -1.802 RESID 63 (C): N 130.310 130.310 124.892 5.418 RESID 63 (C): HA 4.560 4.560 4.489 0.071 RESID 63 (C): CA 58.430 58.430 57.934 0.497 RESID 63 (C): CB 31.130 31.130 29.792 1.338 RESID 63 (C): H 9.430 9.430 8.050 1.380 RESID 64 (D): N 121.110 121.110 120.316 0.794 RESID 64 (D): HA 4.410 4.410 4.334 0.076 RESID 64 (D): CA 58.230 58.230 58.125 0.105 RESID 64 (D): CB 42.330 42.330 41.000 1.330 RESID 64 (D): H 9.120 9.120 8.816 0.304 RESID 65 (K): N 122.110 122.110 118.873 3.237 RESID 65 (K): HA 4.010 4.010 4.377 -0.367 RESID 65 (K): CA 60.130 60.130 58.087 2.043 RESID 65 (K): CB 32.830 32.830 32.151 0.679 RESID 65 (K): H 8.330 8.330 7.789 0.541 RESID 66 (C): N 125.610 125.610 120.018 5.592 RESID 66 (C): HA 4.110 4.110 4.057 0.053 RESID 66 (C): CA 63.530 63.530 63.132 0.398 RESID 66 (C): CB 30.730 30.730 26.201 4.529 RESID 66 (C): H 8.700 8.700 7.910 0.790 RESID 67 (L): N 125.310 125.310 120.834 4.476 RESID 67 (L): HA 4.000 4.000 4.281 -0.281 RESID 67 (L): CA 58.530 58.530 57.950 0.580 RESID 67 (L): CB 42.130 42.130 41.941 0.188 RESID 67 (L): H 8.470 8.470 8.636 -0.166 RESID 68 (K): N 119.010 119.010 120.265 -1.255 RESID 68 (K): HA 3.980 3.980 4.105 -0.125 RESID 68 (K): CA 58.830 58.830 58.778 0.052 RESID 68 (K): CB 32.130 32.130 31.715 0.415 RESID 68 (K): H 7.810 7.810 7.404 0.406 RESID 69 (F): N 121.710 121.710 117.310 4.400 RESID 69 (F): HA 4.280 4.280 3.964 0.316 RESID 69 (F): CA 59.930 59.930 61.274 -1.344 RESID 69 (F): CB 39.430 39.430 39.608 -0.179 RESID 69 (F): H 7.810 7.810 7.664 0.146 RESID 70 (Y): N 120.110 120.110 116.932 3.178 RESID 70 (Y): HA 4.320 4.320 4.653 -0.333 RESID 70 (Y): CA 60.330 60.330 57.211 3.119 RESID 70 (Y): CB 40.430 40.430 38.526 1.904 RESID 70 (Y): H 8.280 8.280 8.453 -0.173 RESID 71 (S): N 117.210 117.210 120.816 -3.606 RESID 71 (S): HA 4.320 4.320 4.481 -0.161 RESID 71 (S): CA 60.130 60.130 60.362 -0.232 RESID 71 (S): CB 63.630 63.630 63.673 -0.043 RESID 71 (S): H 7.870 7.870 8.772 -0.902 RESID 72 (K): N 122.810 122.810 122.028 0.782 RESID 72 (K): HA 4.270 4.270 4.295 -0.025 RESID 72 (K): CA 56.930 56.930 56.401 0.529 RESID 72 (K): CB 32.630 32.630 32.616 0.014 RESID 72 (K): H 7.800 7.800 8.213 -0.413 RESID 73 (I): N 121.610 121.610 119.928 1.682 RESID 73 (I): HA 4.110 4.110 4.134 -0.024 RESID 73 (I): CA 61.830 61.830 61.960 -0.130 RESID 73 (I): CB 38.630 38.630 37.432 1.198 RESID 73 (I): H 7.750 7.750 8.144 -0.394 RESID 74 (S): N 120.410 120.410 121.045 -0.635 RESID 74 (S): HA 4.300 4.300 4.628 -0.328 RESID 74 (S): CA 59.330 59.330 58.125 1.205 RESID 74 (S): CB 63.830 63.830 64.758 -0.928 RESID 74 (S): H 8.130 8.130 8.476 -0.346 RESID 75 (E): N 123.810 123.810 122.148 1.662 RESID 75 (E): HA 4.190 4.190 4.734 -0.544 RESID 75 (E): CA 57.330 57.330 55.097 2.233 RESID 75 (E): CB 30.130 30.130 30.874 -0.744 RESID 75 (E): H 8.270 8.270 8.102 0.168 RESID 76 (Y): N 122.410 122.410 126.681 -4.271 RESID 76 (Y): HA 4.460 4.460 4.538 -0.078 RESID 76 (Y): CA 58.130 58.130 57.276 0.854 RESID 76 (Y): CB 38.630 38.630 38.684 -0.054 RESID 76 (Y): H 7.980 7.980 8.622 -0.642 RESID 77 (R): N 124.710 124.710 130.479 -5.769 RESID 77 (R): HA 4.200 4.200 4.766 -0.566 RESID 77 (R): CA 56.030 56.030 54.827 1.203 RESID 77 (R): CB 31.030 31.030 28.637 2.393 RESID 77 (R): H 7.880 7.880 9.043 -1.163 RESID 78 (H): N 122.110 122.110 122.019 0.091 RESID 78 (H): HA 4.510 4.510 4.435 0.075 RESID 78 (H): CA 56.330 56.330 55.914 0.416 RESID 78 (H): CB 30.830 30.830 29.182 1.648 RESID 78 (H): H 8.120 8.120 7.903 0.217 RESID 79 (Y): N 123.610 123.610 118.743 4.867 RESID 79 (Y): HA 4.590 4.590 3.915 0.675 RESID 79 (Y): CA 57.830 57.830 58.137 -0.307 RESID 79 (Y): CB 39.130 39.130 37.756 1.374 RESID 79 (Y): H 7.970 7.970 6.952 1.018 N HA C CA CB H RESID 1 (M): 6.471 -0.423 ----- 1.147 -0.524 0.754 RESID 2 (F): 0.221 -0.111 ----- -0.067 -1.788 -0.234 RESID 3 (Q): 1.871 -0.181 ----- 1.448 0.635 0.163 RESID 4 (D): 6.283 -0.040 ----- 0.759 -0.243 -0.069 RESID 5 (P): ----- -0.341 ----- -0.656 -0.138 ----- RESID 6 (Q): 5.028 -0.193 ----- 1.570 0.688 0.186 RESID 7 (E): 0.028 -0.048 ----- 0.064 2.001 -0.527 RESID 8 (R): 1.656 -0.494 ----- 0.714 -1.117 -0.527 RESID 9 (P): ----- -0.408 ----- 0.980 -1.245 ----- RESID 10 (R): 6.292 -0.015 ----- -0.130 1.125 -0.068 RESID 11 (K): -0.695 0.325 ----- -0.968 1.698 0.026 RESID 12 (L): -0.799 -0.054 ----- 0.506 0.378 1.119 RESID 13 (P): ----- -0.032 ----- 1.775 -0.426 ----- RESID 14 (Q): -0.121 0.038 ----- 0.155 0.287 -1.267 RESID 15 (L): 2.776 -0.159 ----- 0.627 0.331 0.029 RESID 16 (C): -0.371 -0.272 ----- 0.957 0.323 -0.161 RESID 17 (T): 1.854 0.034 ----- -0.310 0.194 0.000 RESID 18 (E): 4.531 -0.102 ----- 0.914 0.220 0.516 RESID 19 (L): 2.233 0.058 ----- -0.481 0.383 0.063 RESID 20 (Q): 2.213 -0.076 ----- -0.306 -0.270 0.085 RESID 21 (T): 4.179 0.365 ----- -1.513 -0.464 -0.165 RESID 22 (T): -1.689 0.237 ----- -0.454 2.994 0.710 RESID 23 (I): 3.689 0.044 ----- -0.788 0.800 0.773 RESID 24 (H): 6.637 -0.296 ----- 1.849 1.671 -0.410 RESID 25 (D): -2.048 0.065 ----- 0.024 1.301 -0.364 RESID 26 (I): 2.273 -0.020 ----- 0.188 -0.716 0.068 RESID 27 (I): 2.470 0.197 ----- -1.090 0.761 -0.059 RESID 28 (L): 0.718 0.009 ----- -0.834 2.706 0.056 RESID 29 (E): 1.456 -0.053 ----- 0.443 0.709 0.643 RESID 30 (C): 7.049 -0.639 ----- -2.589 5.591 -0.390 RESID 31 (V): 7.802 -0.153 ----- 0.186 -0.033 1.123 RESID 32 (Y): 7.540 -0.033 ----- 2.156 1.302 1.560 RESID 33 (C): 3.422 0.489 ----- -0.269 4.459 0.120 RESID 34 (K): 5.334 0.230 ----- 0.667 0.352 -0.392 RESID 35 (Q): 7.970 -0.305 ----- 2.271 -1.873 0.647 RESID 36 (Q): 2.726 0.037 ----- 0.088 0.292 0.048 RESID 37 (L): 5.636 -0.084 ----- 2.348 -0.687 1.005 RESID 38 (L): 2.919 -0.007 ----- -0.399 0.203 1.504 RESID 39 (R): 0.878 -0.267 ----- -1.735 -2.966 0.043 RESID 40 (R): -1.991 -0.145 ----- -0.771 -0.360 -0.053 RESID 41 (E): 1.463 -0.243 ----- 0.971 1.196 -0.863 RESID 42 (V): 4.619 -0.345 ----- 1.328 0.150 -0.242 RESID 43 (Y): 0.068 0.282 ----- -2.196 -0.896 -0.175 RESID 44 (D): 3.051 0.240 ----- -0.241 0.416 0.691 RESID 45 (F): 6.842 -0.233 ----- 1.177 0.298 0.808 RESID 46 (A): -0.457 0.190 ----- 0.892 -0.260 -0.003 RESID 47 (R): 6.713 -0.325 ----- 3.232 -0.010 0.650 RESID 48 (R): 1.151 -0.537 ----- 2.077 -1.137 0.382 RESID 49 (D): 3.511 -0.108 ----- 0.254 -0.338 -0.500 RESID 50 (L): -2.250 0.074 ----- -1.184 -0.679 -0.911 RESID 51 (C): 0.135 0.169 ----- 3.357 -2.459 0.119 RESID 52 (I): 2.555 -0.299 ----- -2.374 -1.408 -0.157 RESID 53 (V): 3.408 -0.214 ----- 0.671 1.471 -0.134 RESID 54 (Y): -1.203 0.213 ----- -0.166 1.827 0.070 RESID 55 (R): -1.810 0.231 ----- -0.566 2.371 0.449 RESID 56 (D): 3.764 -0.020 ----- -0.968 -0.061 0.415 RESID 57 (G): -5.309 ----- ----- 0.533 ----- 0.342 RESID 58 (N): 3.416 0.273 ----- -0.550 -0.543 0.274 RESID 59 (P): ----- 0.206 ----- -0.287 2.585 ----- RESID 60 (Y): -3.037 -0.169 ----- 1.976 1.026 0.950 RESID 61 (A): 2.202 0.289 ----- 0.132 -0.426 -0.807 RESID 62 (V): 2.850 1.280 ----- -0.195 2.644 -1.802 RESID 63 (C): 5.418 0.071 ----- 0.497 1.338 1.380 RESID 64 (D): 0.794 0.076 ----- 0.105 1.330 0.304 RESID 65 (K): 3.237 -0.367 ----- 2.043 0.679 0.541 RESID 66 (C): 5.592 0.053 ----- 0.398 4.529 0.790 RESID 67 (L): 4.476 -0.281 ----- 0.580 0.188 -0.166 RESID 68 (K): -1.255 -0.125 ----- 0.052 0.415 0.406 RESID 69 (F): 4.400 0.316 ----- -1.344 -0.179 0.146 RESID 70 (Y): 3.178 -0.333 ----- 3.119 1.904 -0.173 RESID 71 (S): -3.606 -0.161 ----- -0.232 -0.043 -0.902 RESID 72 (K): 0.782 -0.025 ----- 0.529 0.014 -0.413 RESID 73 (I): 1.682 -0.024 ----- -0.130 1.198 -0.394 RESID 74 (S): -0.635 -0.328 ----- 1.205 -0.928 -0.346 RESID 75 (E): 1.662 -0.544 ----- 2.233 -0.744 0.168 RESID 76 (Y): -4.271 -0.078 ----- 0.854 -0.054 -0.642 RESID 77 (R): -5.769 -0.566 ----- 1.203 2.393 -1.163 RESID 78 (H): 0.091 0.075 ----- 0.416 1.648 0.217 RESID 79 (Y): 4.867 0.675 ----- -0.307 1.374 1.018 DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 75 Average Difference: -2.117 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 81 Average Difference: 0.051 +/- 0.297 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: 1.256 ppm Count: 80 Average Difference: -0.332 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 79 Average Difference: -0.505 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 75 Average Difference: -0.092 +/- 0.633 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.540 -0.250 RESID 0 (A): CA 52.530 52.530 52.379 0.151 RESID 0 (A): CB 19.730 19.730 18.528 1.202 RESID 1 (M): N 122.210 122.210 122.830 -0.620 RESID 1 (M): HA 4.300 4.300 5.206 -0.906 RESID 1 (M): CA 56.030 56.030 54.375 1.655 RESID 1 (M): CB 33.430 33.430 33.892 -0.462 RESID 1 (M): H 8.370 8.370 7.865 0.505 RESID 2 (F): N 122.310 122.310 126.880 -4.570 RESID 2 (F): HA 4.630 4.630 4.673 -0.043 RESID 2 (F): CA 57.330 57.330 56.434 0.896 RESID 2 (F): CB 39.430 39.430 40.529 -1.099 RESID 2 (F): H 8.370 8.370 8.503 -0.133 RESID 3 (Q): N 123.510 123.510 125.617 -2.107 RESID 3 (Q): HA 4.180 4.180 3.991 0.189 RESID 3 (Q): CA 56.130 56.130 55.858 0.272 RESID 3 (Q): CB 29.930 29.930 29.012 0.919 RESID 3 (Q): H 8.260 8.260 8.262 -0.002 RESID 4 (D): N 125.010 125.010 118.598 6.412 RESID 4 (D): HA 4.790 4.790 4.643 0.147 RESID 4 (D): CA 51.930 51.930 51.718 0.212 RESID 4 (D): CB 41.730 41.730 40.823 0.907 RESID 4 (D): H 8.420 8.420 8.326 0.094 RESID 5 (P): HA 4.120 4.120 4.340 -0.220 RESID 5 (P): CA 64.030 64.030 64.225 -0.195 RESID 5 (P): CB 32.330 32.330 32.229 0.101 RESID 6 (Q): N 119.710 119.710 117.598 2.112 RESID 6 (Q): HA 4.160 4.160 4.327 -0.167 RESID 6 (Q): CA 56.630 56.630 54.824 1.806 RESID 6 (Q): CB 29.330 29.330 29.226 0.104 RESID 6 (Q): H 8.430 8.430 7.773 0.657 RESID 7 (E): N 122.110 122.110 120.060 2.050 RESID 7 (E): HA 4.200 4.200 4.200 -0.000 RESID 7 (E): CA 56.030 56.030 55.502 0.528 RESID 7 (E): CB 30.530 30.530 29.313 1.217 RESID 7 (E): H 7.940 7.940 8.014 -0.074 RESID 8 (R): N 123.410 123.410 119.461 3.949 RESID 8 (R): HA 4.400 4.400 4.736 -0.336 RESID 8 (R): CA 54.130 54.130 53.515 0.615 RESID 8 (R): CB 29.330 29.330 30.332 -1.002 RESID 8 (R): H 7.660 7.660 7.401 0.259 RESID 9 (P): HA 4.350 4.350 4.578 -0.228 RESID 9 (P): CA 63.530 63.530 62.531 0.999 RESID 9 (P): CB 32.630 32.630 33.334 -0.704 RESID 10 (R): N 123.810 123.810 115.209 8.601 RESID 10 (R): HA 4.670 4.670 4.875 -0.205 RESID 10 (R): CA 56.830 56.830 54.986 1.844 RESID 10 (R): CB 32.530 32.530 32.292 0.238 RESID 10 (R): H 8.710 8.710 8.296 0.414 RESID 11 (K): N 118.410 118.410 120.101 -1.691 RESID 11 (K): HA 5.050 5.050 4.806 0.244 RESID 11 (K): CA 53.330 53.330 55.143 -1.813 RESID 11 (K): CB 35.430 35.430 34.458 0.972 RESID 11 (K): H 7.800 7.800 7.969 -0.169 RESID 12 (L): N 125.010 125.010 125.804 -0.794 RESID 12 (L): HA 4.170 4.170 4.227 -0.057 RESID 12 (L): CA 59.730 59.730 59.557 0.173 RESID 12 (L): CB 40.530 40.530 39.846 0.684 RESID 12 (L): H 10.210 10.210 9.292 0.918 RESID 13 (P): HA 4.220 4.220 4.218 0.002 RESID 13 (P): CA 67.230 67.230 65.641 1.589 RESID 13 (P): CB 30.730 30.730 31.024 -0.294 RESID 14 (Q): N 117.810 117.810 118.009 -0.199 RESID 14 (Q): HA 4.190 4.190 4.131 0.059 RESID 14 (Q): CA 59.030 59.030 59.091 -0.061 RESID 14 (Q): CB 28.630 28.630 28.337 0.292 RESID 14 (Q): H 7.110 7.110 8.368 -1.258 RESID 15 (L): N 124.710 124.710 121.800 2.910 RESID 15 (L): HA 4.010 4.010 4.195 -0.185 RESID 15 (L): CA 58.330 58.330 57.565 0.765 RESID 15 (L): CB 42.030 42.030 41.798 0.232 RESID 15 (L): H 8.010 8.010 8.043 -0.033 RESID 16 (C): N 117.210 117.210 117.504 -0.294 RESID 16 (C): HA 3.750 3.750 3.954 -0.204 RESID 16 (C): CA 64.730 64.730 64.090 0.640 RESID 16 (C): CB 26.230 26.230 26.053 0.177 RESID 16 (C): H 8.380 8.380 8.509 -0.129 RESID 17 (T): N 117.810 117.810 116.087 1.723 RESID 17 (T): HA 4.000 4.000 4.024 -0.024 RESID 17 (T): CA 66.830 66.830 67.240 -0.410 RESID 17 (T): CB 68.830 68.830 68.519 0.311 RESID 17 (T): H 7.720 7.720 7.917 -0.197 RESID 18 (E): N 125.410 125.410 120.717 4.693 RESID 18 (E): HA 4.070 4.070 4.233 -0.163 RESID 18 (E): CA 59.730 59.730 58.883 0.847 RESID 18 (E): CB 29.730 29.730 29.473 0.257 RESID 18 (E): H 8.010 8.010 7.508 0.502 RESID 19 (L): N 118.810 118.810 116.987 1.823 RESID 19 (L): HA 4.300 4.300 4.246 0.054 RESID 19 (L): CA 54.830 54.830 55.163 -0.333 RESID 19 (L): CB 42.330 42.330 41.711 0.619 RESID 19 (L): H 8.010 8.010 8.018 -0.008 RESID 20 (Q): N 118.310 118.310 114.652 3.658 RESID 20 (Q): HA 3.950 3.950 4.044 -0.094 RESID 20 (Q): CA 56.730 56.730 57.034 -0.304 RESID 20 (Q): CB 26.130 26.130 26.499 -0.369 RESID 20 (Q): H 7.860 7.860 7.689 0.171 RESID 21 (T): N 115.910 115.910 112.680 3.230 RESID 21 (T): HA 4.950 4.950 4.529 0.421 RESID 21 (T): CA 58.530 58.530 60.240 -1.710 RESID 21 (T): CB 70.330 70.330 70.743 -0.413 RESID 21 (T): H 8.250 8.250 8.362 -0.112 RESID 22 (T): N 112.810 112.810 113.742 -0.932 RESID 22 (T): HA 4.880 4.880 4.614 0.266 RESID 22 (T): CA 59.730 59.730 60.238 -0.508 RESID 22 (T): CB 74.130 74.130 71.128 3.002 RESID 22 (T): H 8.660 8.660 7.817 0.843 RESID 23 (I): N 123.710 123.710 119.753 3.957 RESID 23 (I): HA 3.780 3.780 3.709 0.071 RESID 23 (I): CA 63.430 63.430 64.141 -0.711 RESID 23 (I): CB 38.630 38.630 37.992 0.638 RESID 23 (I): H 9.060 9.060 8.137 0.923 RESID 24 (H): N 119.510 119.510 112.957 6.553 RESID 24 (H): HA 4.440 4.440 4.696 -0.256 RESID 24 (H): CA 57.030 57.030 55.274 1.756 RESID 24 (H): CB 30.830 30.830 29.233 1.597 RESID 24 (H): H 7.040 7.040 7.470 -0.430 RESID 25 (D): N 116.810 116.810 118.586 -1.776 RESID 25 (D): HA 4.760 4.760 4.686 0.074 RESID 25 (D): CA 54.430 54.430 54.245 0.185 RESID 25 (D): CB 44.330 44.330 42.984 1.346 RESID 25 (D): H 7.250 7.250 7.690 -0.440 RESID 26 (I): N 123.210 123.210 121.534 1.676 RESID 26 (I): HA 3.930 3.930 3.901 0.029 RESID 26 (I): CA 63.030 63.030 62.273 0.757 RESID 26 (I): CB 37.930 37.930 38.620 -0.690 RESID 26 (I): H 7.750 7.750 7.784 -0.034 RESID 27 (I): N 131.110 131.110 128.385 2.725 RESID 27 (I): HA 4.380 4.380 4.107 0.273 RESID 27 (I): CA 58.830 58.830 60.196 -1.366 RESID 27 (I): CB 37.630 37.630 36.627 1.003 RESID 27 (I): H 8.270 8.270 8.291 -0.021 RESID 28 (L): N 129.410 129.410 129.647 -0.237 RESID 28 (L): HA 4.660 4.660 4.556 0.104 RESID 28 (L): CA 52.530 52.530 53.548 -1.018 RESID 28 (L): CB 48.330 48.330 45.353 2.977 RESID 28 (L): H 8.500 8.500 8.381 0.119 RESID 29 (E): N 121.910 121.910 121.502 0.408 RESID 29 (E): HA 4.680 4.680 4.760 -0.080 RESID 29 (E): CA 53.930 53.930 53.298 0.632 RESID 29 (E): CB 33.030 33.030 32.463 0.567 RESID 29 (E): H 8.860 8.860 8.216 0.644 RESID 30 (C): N 125.710 125.710 118.998 6.712 RESID 30 (C): HA 4.020 4.020 4.682 -0.662 RESID 30 (C): CA 58.230 58.230 60.933 -2.703 RESID 30 (C): CB 31.730 31.730 26.065 5.665 RESID 30 (C): H 8.270 8.270 8.685 -0.415 RESID 31 (V): N 132.310 132.310 124.772 7.538 RESID 31 (V): HA 3.100 3.100 3.008 0.092 RESID 31 (V): CA 64.230 64.230 65.815 -1.585 RESID 31 (V): CB 31.630 31.630 31.741 -0.111 RESID 31 (V): H 8.860 8.860 7.577 1.283 RESID 32 (Y): N 124.310 124.310 117.730 6.580 RESID 32 (Y): HA 4.440 4.440 4.543 -0.103 RESID 32 (Y): CA 61.030 61.030 60.594 0.436 RESID 32 (Y): CB 40.130 40.130 38.254 1.876 RESID 32 (Y): H 8.590 8.590 7.470 1.120 RESID 33 (C): N 119.810 119.810 116.652 3.158 RESID 33 (C): HA 4.840 4.840 4.601 0.239 RESID 33 (C): CA 59.430 59.430 59.013 0.417 RESID 33 (C): CB 32.230 32.230 27.647 4.583 RESID 33 (C): H 8.070 8.070 8.319 -0.249 RESID 34 (K): N 119.910 119.910 115.296 4.614 RESID 34 (K): HA 4.190 4.190 3.931 0.259 RESID 34 (K): CA 57.830 57.830 57.245 0.585 RESID 34 (K): CB 29.330 29.330 29.487 -0.157 RESID 34 (K): H 7.860 7.860 8.040 -0.180 RESID 35 (Q): N 120.710 120.710 114.015 6.695 RESID 35 (Q): HA 4.360 4.360 4.651 -0.291 RESID 35 (Q): CA 55.430 55.430 53.677 1.753 RESID 35 (Q): CB 29.630 29.630 30.635 -1.005 RESID 35 (Q): H 8.270 8.270 7.778 0.492 RESID 36 (Q): N 123.710 123.710 122.184 1.526 RESID 36 (Q): HA 4.300 4.300 4.230 0.070 RESID 36 (Q): CA 56.730 56.730 56.494 0.236 RESID 36 (Q): CB 29.330 29.330 29.066 0.264 RESID 36 (Q): H 8.640 8.640 8.530 0.110 RESID 37 (L): N 131.310 131.310 125.892 5.418 RESID 37 (L): HA 4.110 4.110 4.150 -0.040 RESID 37 (L): CA 57.330 57.330 55.311 2.019 RESID 37 (L): CB 41.930 41.930 42.544 -0.613 RESID 37 (L): H 8.870 8.870 7.745 1.125 RESID 38 (L): N 126.310 126.310 123.421 2.889 RESID 38 (L): HA 4.310 4.310 4.294 0.016 RESID 38 (L): CA 54.230 54.230 54.992 -0.762 RESID 38 (L): CB 43.130 43.130 42.869 0.261 RESID 38 (L): H 9.850 9.850 8.396 1.454 RESID 39 (R): N 127.110 127.110 125.973 1.137 RESID 39 (R): HA 3.520 3.520 3.727 -0.207 RESID 39 (R): CA 57.830 57.830 59.611 -1.781 RESID 39 (R): CB 26.930 26.930 29.936 -3.006 RESID 39 (R): H 8.970 8.970 8.860 0.110 RESID 40 (R): N 115.810 115.810 119.521 -3.711 RESID 40 (R): HA 4.080 4.080 4.252 -0.172 RESID 40 (R): CA 59.130 59.130 59.242 -0.112 RESID 40 (R): CB 29.330 29.330 29.155 0.175 RESID 40 (R): H 8.610 8.610 8.668 -0.058 RESID 41 (E): N 119.910 119.910 118.725 1.185 RESID 41 (E): HA 4.250 4.250 4.430 -0.180 RESID 41 (E): CA 59.030 59.030 58.709 0.321 RESID 41 (E): CB 30.330 30.330 29.199 1.131 RESID 41 (E): H 6.950 6.950 7.888 -0.938 RESID 42 (V): N 125.010 125.010 120.563 4.447 RESID 42 (V): HA 3.240 3.240 3.593 -0.353 RESID 42 (V): CA 67.630 67.630 66.479 1.151 RESID 42 (V): CB 31.330 31.330 31.057 0.273 RESID 42 (V): H 7.820 7.820 7.947 -0.127 RESID 43 (Y): N 118.410 118.410 119.017 -0.607 RESID 43 (Y): HA 4.430 4.430 4.148 0.282 RESID 43 (Y): CA 58.830 58.830 61.069 -2.239 RESID 43 (Y): CB 36.730 36.730 37.373 -0.644 RESID 43 (Y): H 7.820 7.820 8.179 -0.359 RESID 44 (D): N 122.410 122.410 120.180 2.230 RESID 44 (D): HA 4.600 4.600 4.337 0.263 RESID 44 (D): CA 57.830 57.830 57.971 -0.141 RESID 44 (D): CB 41.030 41.030 40.384 0.646 RESID 44 (D): H 8.540 8.540 8.392 0.148 RESID 45 (F): N 126.210 126.210 120.106 6.104 RESID 45 (F): HA 3.910 3.910 4.037 -0.127 RESID 45 (F): CA 62.630 62.630 62.248 0.383 RESID 45 (F): CB 39.330 39.330 39.037 0.293 RESID 45 (F): H 8.320 8.320 8.001 0.319 RESID 46 (A): N 119.110 119.110 119.612 -0.502 RESID 46 (A): HA 4.520 4.520 4.305 0.215 RESID 46 (A): CA 54.230 54.230 53.884 0.346 RESID 46 (A): CB 18.730 18.730 18.638 0.092 RESID 46 (A): H 7.740 7.740 7.823 -0.083 RESID 47 (R): N 124.010 124.010 118.536 5.474 RESID 47 (R): HA 4.050 4.050 4.269 -0.219 RESID 47 (R): CA 59.630 59.630 57.599 2.031 RESID 47 (R): CB 30.430 30.430 30.548 -0.118 RESID 47 (R): H 8.500 8.500 8.371 0.129 RESID 48 (R): N 119.110 119.110 118.224 0.886 RESID 48 (R): HA 4.010 4.010 4.483 -0.473 RESID 48 (R): CA 57.130 57.130 54.963 2.167 RESID 48 (R): CB 31.130 31.130 31.562 -0.432 RESID 48 (R): H 7.940 7.940 8.031 -0.091 RESID 49 (D): N 120.910 120.910 119.744 1.166 RESID 49 (D): HA 4.420 4.420 4.787 -0.367 RESID 49 (D): CA 54.530 54.530 53.562 0.968 RESID 49 (D): CB 39.930 39.930 40.661 -0.731 RESID 49 (D): H 7.950 7.950 8.376 -0.426 RESID 50 (L): N 118.410 118.410 122.512 -4.102 RESID 50 (L): HA 4.150 4.150 4.672 -0.522 RESID 50 (L): CA 54.230 54.230 52.948 1.282 RESID 50 (L): CB 41.130 41.130 43.886 -2.756 RESID 50 (L): H 6.640 6.640 7.316 -0.676 RESID 51 (C): N 117.410 117.410 117.458 -0.048 RESID 51 (C): HA 4.930 4.930 5.287 -0.357 RESID 51 (C): CA 58.930 58.930 56.245 2.685 RESID 51 (C): CB 28.630 28.630 29.962 -1.332 RESID 51 (C): H 8.030 8.030 8.285 -0.255 RESID 52 (I): N 125.110 125.110 123.823 1.287 RESID 52 (I): HA 4.010 4.010 4.280 -0.270 RESID 52 (I): CA 59.630 59.630 61.898 -2.268 RESID 52 (I): CB 37.330 37.330 38.989 -1.659 RESID 52 (I): H 8.500 8.500 8.722 -0.222 RESID 53 (V): N 127.010 127.010 123.077 3.933 RESID 53 (V): HA 4.370 4.370 4.532 -0.162 RESID 53 (V): CA 60.630 60.630 59.789 0.841 RESID 53 (V): CB 34.230 34.230 32.530 1.700 RESID 53 (V): H 8.130 8.130 8.358 -0.228 RESID 54 (Y): N 124.910 124.910 126.076 -1.166 RESID 54 (Y): HA 5.400 5.400 5.307 0.093 RESID 54 (Y): CA 57.330 57.330 57.458 -0.128 RESID 54 (Y): CB 41.030 41.030 39.246 1.784 RESID 54 (Y): H 8.700 8.700 8.555 0.145 RESID 55 (R): N 123.810 123.810 125.646 -1.836 RESID 55 (R): HA 4.640 4.640 4.370 0.270 RESID 55 (R): CA 55.430 55.430 55.675 -0.245 RESID 55 (R): CB 32.830 32.830 30.415 2.416 RESID 55 (R): H 8.870 8.870 8.375 0.495 RESID 56 (D): N 129.110 129.110 125.896 3.214 RESID 56 (D): HA 4.310 4.310 4.294 0.016 RESID 56 (D): CA 55.830 55.830 56.625 -0.795 RESID 56 (D): CB 40.130 40.130 40.139 -0.009 RESID 56 (D): H 9.620 9.620 9.109 0.511 RESID 57 (G): N 104.510 104.510 107.436 -2.926 RESID 57 (G): CA 45.630 45.630 45.108 0.522 RESID 57 (G): H 8.720 8.720 8.477 0.243 RESID 58 (N): N 122.210 122.210 118.573 3.637 RESID 58 (N): HA 5.400 5.400 5.247 0.153 RESID 58 (N): CA 50.330 50.330 50.908 -0.578 RESID 58 (N): CB 40.430 40.430 41.183 -0.753 RESID 58 (N): H 8.120 8.120 7.984 0.136 RESID 59 (P): HA 3.790 3.790 3.768 0.022 RESID 59 (P): CA 62.030 62.030 62.516 -0.486 RESID 59 (P): CB 33.530 33.530 31.300 2.230 RESID 60 (Y): N 119.810 119.810 122.821 -3.011 RESID 60 (Y): HA 4.360 4.360 4.550 -0.190 RESID 60 (Y): CA 58.230 58.230 56.377 1.853 RESID 60 (Y): CB 43.430 43.430 42.228 1.202 RESID 60 (Y): H 8.590 8.590 7.643 0.947 RESID 61 (A): N 123.810 123.810 122.972 0.838 RESID 61 (A): HA 4.420 4.420 4.042 0.378 RESID 61 (A): CA 49.330 49.330 49.834 -0.504 RESID 61 (A): CB 20.330 20.330 20.122 0.207 RESID 61 (A): H 8.010 8.010 8.539 -0.529 RESID 62 (V): N 120.510 120.510 117.206 3.304 RESID 62 (V): HA 5.500 5.500 4.376 1.124 RESID 62 (V): CA 61.230 61.230 61.411 -0.181 RESID 62 (V): CB 36.330 36.330 33.900 2.430 RESID 62 (V): H 6.380 6.380 8.302 -1.922 RESID 63 (C): N 130.310 130.310 124.863 5.447 RESID 63 (C): HA 4.560 4.560 4.525 0.035 RESID 63 (C): CA 58.430 58.430 57.978 0.452 RESID 63 (C): CB 31.130 31.130 29.936 1.194 RESID 63 (C): H 9.430 9.430 8.434 0.996 RESID 64 (D): N 121.110 121.110 120.808 0.302 RESID 64 (D): HA 4.410 4.410 4.261 0.149 RESID 64 (D): CA 58.230 58.230 58.168 0.062 RESID 64 (D): CB 42.330 42.330 40.976 1.354 RESID 64 (D): H 9.120 9.120 8.861 0.259 RESID 65 (K): N 122.110 122.110 119.925 2.185 RESID 65 (K): HA 4.010 4.010 3.762 0.248 RESID 65 (K): CA 60.130 60.130 58.879 1.252 RESID 65 (K): CB 32.830 32.830 32.155 0.675 RESID 65 (K): H 8.330 8.330 7.533 0.797 RESID 66 (C): N 125.610 125.610 118.983 6.627 RESID 66 (C): HA 4.110 4.110 4.308 -0.198 RESID 66 (C): CA 63.530 63.530 63.707 -0.177 RESID 66 (C): CB 30.730 30.730 26.166 4.564 RESID 66 (C): H 8.700 8.700 7.775 0.925 RESID 67 (L): N 125.310 125.310 120.765 4.545 RESID 67 (L): HA 4.000 4.000 4.024 -0.024 RESID 67 (L): CA 58.530 58.530 58.362 0.168 RESID 67 (L): CB 42.130 42.130 41.702 0.428 RESID 67 (L): H 8.470 8.470 8.537 -0.067 RESID 68 (K): N 119.010 119.010 118.143 0.867 RESID 68 (K): HA 3.980 3.980 4.283 -0.303 RESID 68 (K): CA 58.830 58.830 57.997 0.833 RESID 68 (K): CB 32.130 32.130 31.622 0.508 RESID 68 (K): H 7.810 7.810 7.662 0.148 RESID 69 (F): N 121.710 121.710 118.887 2.823 RESID 69 (F): HA 4.280 4.280 4.219 0.061 RESID 69 (F): CA 59.930 59.930 59.617 0.313 RESID 69 (F): CB 39.430 39.430 39.040 0.390 RESID 69 (F): H 7.810 7.810 7.452 0.358 RESID 70 (Y): N 120.110 120.110 115.385 4.725 RESID 70 (Y): HA 4.320 4.320 4.738 -0.418 RESID 70 (Y): CA 60.330 60.330 56.347 3.983 RESID 70 (Y): CB 40.430 40.430 37.345 3.085 RESID 70 (Y): H 8.280 8.280 8.655 -0.375 RESID 71 (S): N 117.210 117.210 116.595 0.615 RESID 71 (S): HA 4.320 4.320 4.332 -0.012 RESID 71 (S): CA 60.130 60.130 60.653 -0.522 RESID 71 (S): CB 63.630 63.630 62.755 0.875 RESID 71 (S): H 7.870 7.870 8.475 -0.605 RESID 72 (K): N 122.810 122.810 122.921 -0.111 RESID 72 (K): HA 4.270 4.270 4.136 0.134 RESID 72 (K): CA 56.930 56.930 58.273 -1.343 RESID 72 (K): CB 32.630 32.630 32.335 0.295 RESID 72 (K): H 7.800 7.800 7.927 -0.127 RESID 73 (I): N 121.610 121.610 118.063 3.547 RESID 73 (I): HA 4.110 4.110 4.005 0.105 RESID 73 (I): CA 61.830 61.830 64.702 -2.872 RESID 73 (I): CB 38.630 38.630 38.232 0.398 RESID 73 (I): H 7.750 7.750 7.772 -0.022 RESID 74 (S): N 120.410 120.410 111.920 8.490 RESID 74 (S): HA 4.300 4.300 3.926 0.374 RESID 74 (S): CA 59.330 59.330 61.280 -1.950 RESID 74 (S): CB 63.830 63.830 61.265 2.565 RESID 74 (S): H 8.130 8.130 8.693 -0.563 RESID 75 (E): N 123.810 123.810 122.664 1.146 RESID 75 (E): HA 4.190 4.190 4.319 -0.129 RESID 75 (E): CA 57.330 57.330 57.256 0.074 RESID 75 (E): CB 30.130 30.130 31.073 -0.943 RESID 75 (E): H 8.270 8.270 8.127 0.143 RESID 76 (Y): N 122.410 122.410 119.609 2.801 RESID 76 (Y): HA 4.460 4.460 4.704 -0.244 RESID 76 (Y): CA 58.130 58.130 58.905 -0.775 RESID 76 (Y): CB 38.630 38.630 39.340 -0.710 RESID 76 (Y): H 7.980 7.980 7.739 0.241 RESID 77 (R): N 124.710 124.710 127.501 -2.791 RESID 77 (R): HA 4.200 4.200 4.575 -0.375 RESID 77 (R): CA 56.030 56.030 55.405 0.625 RESID 77 (R): CB 31.030 31.030 32.242 -1.212 RESID 77 (R): H 7.880 7.880 8.421 -0.541 RESID 78 (H): N 122.110 122.110 118.351 3.759 RESID 78 (H): HA 4.510 4.510 4.646 -0.136 RESID 78 (H): CA 56.330 56.330 54.922 1.408 RESID 78 (H): CB 30.830 30.830 29.897 0.933 RESID 78 (H): H 8.120 8.120 8.295 -0.175 RESID 79 (Y): N 123.610 123.610 120.481 3.129 RESID 79 (Y): HA 4.590 4.590 4.472 0.118 RESID 79 (Y): CA 57.830 57.830 58.248 -0.417 RESID 79 (Y): CB 39.130 39.130 38.480 0.650 RESID 79 (Y): H 7.970 7.970 7.851 0.119 N HA C CA CB H RESID 1 (M): -0.620 -0.906 ----- 1.655 -0.462 0.505 RESID 2 (F): -4.570 -0.043 ----- 0.896 -1.099 -0.133 RESID 3 (Q): -2.107 0.189 ----- 0.272 0.919 -0.002 RESID 4 (D): 6.412 0.147 ----- 0.212 0.907 0.094 RESID 5 (P): ----- -0.220 ----- -0.195 0.101 ----- RESID 6 (Q): 2.112 -0.167 ----- 1.806 0.104 0.657 RESID 7 (E): 2.050 -0.000 ----- 0.528 1.217 -0.074 RESID 8 (R): 3.949 -0.336 ----- 0.615 -1.002 0.259 RESID 9 (P): ----- -0.228 ----- 0.999 -0.704 ----- RESID 10 (R): 8.601 -0.205 ----- 1.844 0.238 0.414 RESID 11 (K): -1.691 0.244 ----- -1.813 0.972 -0.169 RESID 12 (L): -0.794 -0.057 ----- 0.173 0.684 0.918 RESID 13 (P): ----- 0.002 ----- 1.589 -0.294 ----- RESID 14 (Q): -0.199 0.059 ----- -0.061 0.292 -1.258 RESID 15 (L): 2.910 -0.185 ----- 0.765 0.232 -0.033 RESID 16 (C): -0.294 -0.204 ----- 0.640 0.177 -0.129 RESID 17 (T): 1.723 -0.024 ----- -0.410 0.311 -0.197 RESID 18 (E): 4.693 -0.163 ----- 0.847 0.257 0.502 RESID 19 (L): 1.823 0.054 ----- -0.333 0.619 -0.008 RESID 20 (Q): 3.658 -0.094 ----- -0.304 -0.369 0.171 RESID 21 (T): 3.230 0.421 ----- -1.710 -0.413 -0.112 RESID 22 (T): -0.932 0.266 ----- -0.508 3.002 0.843 RESID 23 (I): 3.957 0.071 ----- -0.711 0.638 0.923 RESID 24 (H): 6.553 -0.256 ----- 1.756 1.597 -0.430 RESID 25 (D): -1.776 0.074 ----- 0.185 1.346 -0.440 RESID 26 (I): 1.676 0.029 ----- 0.757 -0.690 -0.034 RESID 27 (I): 2.725 0.273 ----- -1.366 1.003 -0.021 RESID 28 (L): -0.237 0.104 ----- -1.018 2.977 0.119 RESID 29 (E): 0.408 -0.080 ----- 0.632 0.567 0.644 RESID 30 (C): 6.712 -0.662 ----- -2.703 5.665 -0.415 RESID 31 (V): 7.538 0.092 ----- -1.585 -0.111 1.283 RESID 32 (Y): 6.580 -0.103 ----- 0.436 1.876 1.120 RESID 33 (C): 3.158 0.239 ----- 0.417 4.583 -0.249 RESID 34 (K): 4.614 0.259 ----- 0.585 -0.157 -0.180 RESID 35 (Q): 6.695 -0.291 ----- 1.753 -1.005 0.492 RESID 36 (Q): 1.526 0.070 ----- 0.236 0.264 0.110 RESID 37 (L): 5.418 -0.040 ----- 2.019 -0.613 1.125 RESID 38 (L): 2.889 0.016 ----- -0.762 0.261 1.454 RESID 39 (R): 1.137 -0.207 ----- -1.781 -3.006 0.110 RESID 40 (R): -3.711 -0.172 ----- -0.112 0.175 -0.058 RESID 41 (E): 1.185 -0.180 ----- 0.321 1.131 -0.938 RESID 42 (V): 4.447 -0.353 ----- 1.151 0.273 -0.127 RESID 43 (Y): -0.607 0.282 ----- -2.239 -0.644 -0.359 RESID 44 (D): 2.230 0.263 ----- -0.141 0.646 0.148 RESID 45 (F): 6.104 -0.127 ----- 0.383 0.293 0.319 RESID 46 (A): -0.502 0.215 ----- 0.346 0.092 -0.083 RESID 47 (R): 5.474 -0.219 ----- 2.031 -0.118 0.129 RESID 48 (R): 0.886 -0.473 ----- 2.167 -0.432 -0.091 RESID 49 (D): 1.166 -0.367 ----- 0.968 -0.731 -0.426 RESID 50 (L): -4.102 -0.522 ----- 1.282 -2.756 -0.676 RESID 51 (C): -0.048 -0.357 ----- 2.685 -1.332 -0.255 RESID 52 (I): 1.287 -0.270 ----- -2.268 -1.659 -0.222 RESID 53 (V): 3.933 -0.162 ----- 0.841 1.700 -0.228 RESID 54 (Y): -1.166 0.093 ----- -0.128 1.784 0.145 RESID 55 (R): -1.836 0.270 ----- -0.245 2.416 0.495 RESID 56 (D): 3.214 0.016 ----- -0.795 -0.009 0.511 RESID 57 (G): -2.926 ----- ----- 0.522 ----- 0.243 RESID 58 (N): 3.637 0.153 ----- -0.578 -0.753 0.136 RESID 59 (P): ----- 0.022 ----- -0.486 2.230 ----- RESID 60 (Y): -3.011 -0.190 ----- 1.853 1.202 0.947 RESID 61 (A): 0.838 0.378 ----- -0.504 0.207 -0.529 RESID 62 (V): 3.304 1.124 ----- -0.181 2.430 -1.922 RESID 63 (C): 5.447 0.035 ----- 0.452 1.194 0.996 RESID 64 (D): 0.302 0.149 ----- 0.062 1.354 0.259 RESID 65 (K): 2.185 0.248 ----- 1.252 0.675 0.797 RESID 66 (C): 6.627 -0.198 ----- -0.177 4.564 0.925 RESID 67 (L): 4.545 -0.024 ----- 0.168 0.428 -0.067 RESID 68 (K): 0.867 -0.303 ----- 0.833 0.508 0.148 RESID 69 (F): 2.823 0.061 ----- 0.313 0.390 0.358 RESID 70 (Y): 4.725 -0.418 ----- 3.983 3.085 -0.375 RESID 71 (S): 0.615 -0.012 ----- -0.522 0.875 -0.605 RESID 72 (K): -0.111 0.134 ----- -1.343 0.295 -0.127 RESID 73 (I): 3.547 0.105 ----- -2.872 0.398 -0.022 RESID 74 (S): 8.490 0.374 ----- -1.950 2.565 -0.563 RESID 75 (E): 1.146 -0.129 ----- 0.074 -0.943 0.143 RESID 76 (Y): 2.801 -0.244 ----- -0.775 -0.710 0.241 RESID 77 (R): -2.791 -0.375 ----- 0.625 -1.212 -0.541 RESID 78 (H): 3.759 -0.136 ----- 1.408 0.933 -0.175 RESID 79 (Y): 3.129 0.118 ----- -0.417 0.650 0.119 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 75 Average Difference: -2.099 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 81 Average Difference: 0.046 +/- 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: 1.247 ppm Count: 80 Average Difference: -0.181 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 79 Average Difference: -0.548 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 75 Average Difference: -0.087 +/- 0.567 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.354 -0.064 RESID 0 (A): CA 52.530 52.530 51.585 0.945 RESID 0 (A): CB 19.730 19.730 20.696 -0.966 RESID 1 (M): N 122.210 122.210 118.475 3.735 RESID 1 (M): HA 4.300 4.300 4.531 -0.231 RESID 1 (M): CA 56.030 56.030 55.092 0.938 RESID 1 (M): CB 33.430 33.430 32.916 0.513 RESID 1 (M): H 8.370 8.370 8.061 0.309 RESID 2 (F): N 122.310 122.310 122.407 -0.097 RESID 2 (F): HA 4.630 4.630 4.989 -0.359 RESID 2 (F): CA 57.330 57.330 55.597 1.733 RESID 2 (F): CB 39.430 39.430 40.317 -0.887 RESID 2 (F): H 8.370 8.370 8.258 0.112 RESID 3 (Q): N 123.510 123.510 122.584 0.926 RESID 3 (Q): HA 4.180 4.180 4.562 -0.382 RESID 3 (Q): CA 56.130 56.130 55.097 1.033 RESID 3 (Q): CB 29.930 29.930 31.387 -1.457 RESID 3 (Q): H 8.260 8.260 9.802 -1.542 RESID 4 (D): N 125.010 125.010 118.871 6.139 RESID 4 (D): HA 4.790 4.790 4.693 0.097 RESID 4 (D): CA 51.930 51.930 52.537 -0.607 RESID 4 (D): CB 41.730 41.730 40.588 1.142 RESID 4 (D): H 8.420 8.420 8.454 -0.034 RESID 5 (P): HA 4.120 4.120 4.381 -0.261 RESID 5 (P): CA 64.030 64.030 64.175 -0.145 RESID 5 (P): CB 32.330 32.330 32.416 -0.086 RESID 6 (Q): N 119.710 119.710 117.542 2.168 RESID 6 (Q): HA 4.160 4.160 4.325 -0.165 RESID 6 (Q): CA 56.630 56.630 55.156 1.474 RESID 6 (Q): CB 29.330 29.330 28.127 1.203 RESID 6 (Q): H 8.430 8.430 8.045 0.385 RESID 7 (E): N 122.110 122.110 122.057 0.053 RESID 7 (E): HA 4.200 4.200 4.066 0.134 RESID 7 (E): CA 56.030 56.030 57.728 -1.698 RESID 7 (E): CB 30.530 30.530 30.412 0.118 RESID 7 (E): H 7.940 7.940 7.830 0.110 RESID 8 (R): N 123.410 123.410 116.391 7.019 RESID 8 (R): HA 4.400 4.400 4.348 0.052 RESID 8 (R): CA 54.130 54.130 51.535 2.595 RESID 8 (R): CB 29.330 29.330 30.311 -0.981 RESID 8 (R): H 7.660 7.660 7.611 0.049 RESID 9 (P): HA 4.350 4.350 4.483 -0.133 RESID 9 (P): CA 63.530 63.530 62.691 0.839 RESID 9 (P): CB 32.630 32.630 33.161 -0.531 RESID 10 (R): N 123.810 123.810 115.693 8.117 RESID 10 (R): HA 4.670 4.670 4.812 -0.142 RESID 10 (R): CA 56.830 56.830 55.751 1.079 RESID 10 (R): CB 32.530 32.530 31.747 0.782 RESID 10 (R): H 8.710 8.710 8.616 0.094 RESID 11 (K): N 118.410 118.410 118.619 -0.209 RESID 11 (K): HA 5.050 5.050 4.758 0.292 RESID 11 (K): CA 53.330 53.330 54.646 -1.316 RESID 11 (K): CB 35.430 35.430 34.891 0.539 RESID 11 (K): H 7.800 7.800 7.564 0.236 RESID 12 (L): N 125.010 125.010 125.798 -0.788 RESID 12 (L): HA 4.170 4.170 4.232 -0.062 RESID 12 (L): CA 59.730 59.730 59.600 0.130 RESID 12 (L): CB 40.530 40.530 39.811 0.719 RESID 12 (L): H 10.210 10.210 9.298 0.912 RESID 13 (P): HA 4.220 4.220 4.276 -0.056 RESID 13 (P): CA 67.230 67.230 65.474 1.756 RESID 13 (P): CB 30.730 30.730 31.227 -0.497 RESID 14 (Q): N 117.810 117.810 117.840 -0.030 RESID 14 (Q): HA 4.190 4.190 4.117 0.073 RESID 14 (Q): CA 59.030 59.030 58.962 0.068 RESID 14 (Q): CB 28.630 28.630 28.455 0.175 RESID 14 (Q): H 7.110 7.110 8.245 -1.135 RESID 15 (L): N 124.710 124.710 121.842 2.868 RESID 15 (L): HA 4.010 4.010 4.115 -0.105 RESID 15 (L): CA 58.330 58.330 57.684 0.646 RESID 15 (L): CB 42.030 42.030 41.786 0.244 RESID 15 (L): H 8.010 8.010 8.167 -0.157 RESID 16 (C): N 117.210 117.210 116.552 0.658 RESID 16 (C): HA 3.750 3.750 4.057 -0.307 RESID 16 (C): CA 64.730 64.730 63.877 0.853 RESID 16 (C): CB 26.230 26.230 25.935 0.295 RESID 16 (C): H 8.380 8.380 8.320 0.060 RESID 17 (T): N 117.810 117.810 115.596 2.214 RESID 17 (T): HA 4.000 4.000 4.038 -0.038 RESID 17 (T): CA 66.830 66.830 67.497 -0.667 RESID 17 (T): CB 68.830 68.830 68.461 0.369 RESID 17 (T): H 7.720 7.720 7.605 0.115 RESID 18 (E): N 125.410 125.410 121.092 4.318 RESID 18 (E): HA 4.070 4.070 4.110 -0.040 RESID 18 (E): CA 59.730 59.730 59.292 0.438 RESID 18 (E): CB 29.730 29.730 28.846 0.884 RESID 18 (E): H 8.010 8.010 7.772 0.238 RESID 19 (L): N 118.810 118.810 116.751 2.059 RESID 19 (L): HA 4.300 4.300 4.444 -0.144 RESID 19 (L): CA 54.830 54.830 55.130 -0.300 RESID 19 (L): CB 42.330 42.330 41.796 0.534 RESID 19 (L): H 8.010 8.010 7.805 0.205 RESID 20 (Q): N 118.310 118.310 115.213 3.097 RESID 20 (Q): HA 3.950 3.950 4.017 -0.067 RESID 20 (Q): CA 56.730 56.730 57.040 -0.310 RESID 20 (Q): CB 26.130 26.130 26.073 0.057 RESID 20 (Q): H 7.860 7.860 7.792 0.068 RESID 21 (T): N 115.910 115.910 111.186 4.724 RESID 21 (T): HA 4.950 4.950 4.563 0.387 RESID 21 (T): CA 58.530 58.530 59.806 -1.276 RESID 21 (T): CB 70.330 70.330 70.121 0.209 RESID 21 (T): H 8.250 8.250 8.416 -0.166 RESID 22 (T): N 112.810 112.810 114.131 -1.321 RESID 22 (T): HA 4.880 4.880 4.606 0.274 RESID 22 (T): CA 59.730 59.730 60.381 -0.651 RESID 22 (T): CB 74.130 74.130 71.290 2.840 RESID 22 (T): H 8.660 8.660 7.933 0.727 RESID 23 (I): N 123.710 123.710 120.501 3.209 RESID 23 (I): HA 3.780 3.780 3.699 0.081 RESID 23 (I): CA 63.430 63.430 64.311 -0.881 RESID 23 (I): CB 38.630 38.630 37.804 0.826 RESID 23 (I): H 9.060 9.060 8.288 0.772 RESID 24 (H): N 119.510 119.510 113.639 5.871 RESID 24 (H): HA 4.440 4.440 4.670 -0.230 RESID 24 (H): CA 57.030 57.030 55.941 1.089 RESID 24 (H): CB 30.830 30.830 29.259 1.571 RESID 24 (H): H 7.040 7.040 7.505 -0.465 RESID 25 (D): N 116.810 116.810 118.391 -1.581 RESID 25 (D): HA 4.760 4.760 4.658 0.102 RESID 25 (D): CA 54.430 54.430 54.261 0.169 RESID 25 (D): CB 44.330 44.330 43.145 1.185 RESID 25 (D): H 7.250 7.250 7.574 -0.324 RESID 26 (I): N 123.210 123.210 122.243 0.967 RESID 26 (I): HA 3.930 3.930 3.869 0.061 RESID 26 (I): CA 63.030 63.030 62.615 0.414 RESID 26 (I): CB 37.930 37.930 38.735 -0.805 RESID 26 (I): H 7.750 7.750 7.926 -0.176 RESID 27 (I): N 131.110 131.110 129.246 1.864 RESID 27 (I): HA 4.380 4.380 4.105 0.275 RESID 27 (I): CA 58.830 58.830 59.972 -1.142 RESID 27 (I): CB 37.630 37.630 36.240 1.390 RESID 27 (I): H 8.270 8.270 8.391 -0.121 RESID 28 (L): N 129.410 129.410 129.390 0.020 RESID 28 (L): HA 4.660 4.660 4.683 -0.023 RESID 28 (L): CA 52.530 52.530 53.412 -0.882 RESID 28 (L): CB 48.330 48.330 45.678 2.652 RESID 28 (L): H 8.500 8.500 8.292 0.208 RESID 29 (E): N 121.910 121.910 120.649 1.261 RESID 29 (E): HA 4.680 4.680 4.807 -0.127 RESID 29 (E): CA 53.930 53.930 53.364 0.566 RESID 29 (E): CB 33.030 33.030 32.446 0.584 RESID 29 (E): H 8.860 8.860 8.258 0.602 RESID 30 (C): N 125.710 125.710 118.467 7.243 RESID 30 (C): HA 4.020 4.020 4.771 -0.751 RESID 30 (C): CA 58.230 58.230 61.055 -2.825 RESID 30 (C): CB 31.730 31.730 26.125 5.605 RESID 30 (C): H 8.270 8.270 8.615 -0.345 RESID 31 (V): N 132.310 132.310 125.551 6.759 RESID 31 (V): HA 3.100 3.100 3.070 0.030 RESID 31 (V): CA 64.230 64.230 64.464 -0.234 RESID 31 (V): CB 31.630 31.630 32.032 -0.402 RESID 31 (V): H 8.860 8.860 7.679 1.181 RESID 32 (Y): N 124.310 124.310 115.685 8.625 RESID 32 (Y): HA 4.440 4.440 4.515 -0.075 RESID 32 (Y): CA 61.030 61.030 60.244 0.786 RESID 32 (Y): CB 40.130 40.130 38.123 2.007 RESID 32 (Y): H 8.590 8.590 7.046 1.544 RESID 33 (C): N 119.810 119.810 116.280 3.530 RESID 33 (C): HA 4.840 4.840 4.370 0.470 RESID 33 (C): CA 59.430 59.430 59.870 -0.440 RESID 33 (C): CB 32.230 32.230 26.800 5.430 RESID 33 (C): H 8.070 8.070 8.035 0.035 RESID 34 (K): N 119.910 119.910 114.899 5.011 RESID 34 (K): HA 4.190 4.190 3.931 0.259 RESID 34 (K): CA 57.830 57.830 57.162 0.668 RESID 34 (K): CB 29.330 29.330 29.621 -0.291 RESID 34 (K): H 7.860 7.860 8.009 -0.149 RESID 35 (Q): N 120.710 120.710 116.834 3.876 RESID 35 (Q): HA 4.360 4.360 4.549 -0.189 RESID 35 (Q): CA 55.430 55.430 54.269 1.161 RESID 35 (Q): CB 29.630 29.630 30.940 -1.310 RESID 35 (Q): H 8.270 8.270 7.917 0.353 RESID 36 (Q): N 123.710 123.710 125.721 -2.011 RESID 36 (Q): HA 4.300 4.300 4.216 0.084 RESID 36 (Q): CA 56.730 56.730 57.006 -0.276 RESID 36 (Q): CB 29.330 29.330 28.928 0.402 RESID 36 (Q): H 8.640 8.640 8.576 0.064 RESID 37 (L): N 131.310 131.310 126.366 4.944 RESID 37 (L): HA 4.110 4.110 4.196 -0.086 RESID 37 (L): CA 57.330 57.330 55.179 2.151 RESID 37 (L): CB 41.930 41.930 42.612 -0.682 RESID 37 (L): H 8.870 8.870 7.767 1.103 RESID 38 (L): N 126.310 126.310 123.681 2.629 RESID 38 (L): HA 4.310 4.310 4.335 -0.025 RESID 38 (L): CA 54.230 54.230 54.792 -0.562 RESID 38 (L): CB 43.130 43.130 43.072 0.058 RESID 38 (L): H 9.850 9.850 8.332 1.518 RESID 39 (R): N 127.110 127.110 125.750 1.360 RESID 39 (R): HA 3.520 3.520 3.741 -0.221 RESID 39 (R): CA 57.830 57.830 59.740 -1.910 RESID 39 (R): CB 26.930 26.930 29.729 -2.799 RESID 39 (R): H 8.970 8.970 8.931 0.039 RESID 40 (R): N 115.810 115.810 117.571 -1.761 RESID 40 (R): HA 4.080 4.080 4.296 -0.216 RESID 40 (R): CA 59.130 59.130 59.055 0.075 RESID 40 (R): CB 29.330 29.330 29.139 0.191 RESID 40 (R): H 8.610 8.610 8.627 -0.017 RESID 41 (E): N 119.910 119.910 119.202 0.708 RESID 41 (E): HA 4.250 4.250 4.627 -0.377 RESID 41 (E): CA 59.030 59.030 58.223 0.807 RESID 41 (E): CB 30.330 30.330 28.959 1.371 RESID 41 (E): H 6.950 6.950 7.917 -0.967 RESID 42 (V): N 125.010 125.010 119.813 5.197 RESID 42 (V): HA 3.240 3.240 3.640 -0.400 RESID 42 (V): CA 67.630 67.630 65.324 2.306 RESID 42 (V): CB 31.330 31.330 30.775 0.555 RESID 42 (V): H 7.820 7.820 8.026 -0.206 RESID 43 (Y): N 118.410 118.410 119.300 -0.890 RESID 43 (Y): HA 4.430 4.430 4.181 0.249 RESID 43 (Y): CA 58.830 58.830 61.308 -2.478 RESID 43 (Y): CB 36.730 36.730 37.301 -0.571 RESID 43 (Y): H 7.820 7.820 8.085 -0.265 RESID 44 (D): N 122.410 122.410 120.349 2.061 RESID 44 (D): HA 4.600 4.600 4.326 0.274 RESID 44 (D): CA 57.830 57.830 57.802 0.028 RESID 44 (D): CB 41.030 41.030 40.255 0.775 RESID 44 (D): H 8.540 8.540 7.973 0.567 RESID 45 (F): N 126.210 126.210 119.703 6.507 RESID 45 (F): HA 3.910 3.910 4.031 -0.121 RESID 45 (F): CA 62.630 62.630 62.205 0.425 RESID 45 (F): CB 39.330 39.330 39.063 0.267 RESID 45 (F): H 8.320 8.320 7.770 0.550 RESID 46 (A): N 119.110 119.110 119.911 -0.801 RESID 46 (A): HA 4.520 4.520 4.368 0.152 RESID 46 (A): CA 54.230 54.230 53.835 0.395 RESID 46 (A): CB 18.730 18.730 18.799 -0.070 RESID 46 (A): H 7.740 7.740 7.702 0.038 RESID 47 (R): N 124.010 124.010 117.730 6.280 RESID 47 (R): HA 4.050 4.050 4.300 -0.250 RESID 47 (R): CA 59.630 59.630 57.324 2.306 RESID 47 (R): CB 30.430 30.430 30.392 0.038 RESID 47 (R): H 8.500 8.500 8.279 0.221 RESID 48 (R): N 119.110 119.110 118.525 0.585 RESID 48 (R): HA 4.010 4.010 4.502 -0.492 RESID 48 (R): CA 57.130 57.130 54.762 2.368 RESID 48 (R): CB 31.130 31.130 31.663 -0.533 RESID 48 (R): H 7.940 7.940 7.955 -0.015 RESID 49 (D): N 120.910 120.910 120.260 0.650 RESID 49 (D): HA 4.420 4.420 4.712 -0.292 RESID 49 (D): CA 54.530 54.530 53.787 0.743 RESID 49 (D): CB 39.930 39.930 40.891 -0.961 RESID 49 (D): H 7.950 7.950 8.488 -0.538 RESID 50 (L): N 118.410 118.410 123.127 -4.717 RESID 50 (L): HA 4.150 4.150 4.499 -0.349 RESID 50 (L): CA 54.230 54.230 53.550 0.680 RESID 50 (L): CB 41.130 41.130 43.591 -2.461 RESID 50 (L): H 6.640 6.640 7.581 -0.941 RESID 51 (C): N 117.410 117.410 117.429 -0.019 RESID 51 (C): HA 4.930 4.930 4.937 -0.007 RESID 51 (C): CA 58.930 58.930 56.629 2.301 RESID 51 (C): CB 28.630 28.630 30.724 -2.094 RESID 51 (C): H 8.030 8.030 8.058 -0.028 RESID 52 (I): N 125.110 125.110 122.302 2.808 RESID 52 (I): HA 4.010 4.010 4.363 -0.353 RESID 52 (I): CA 59.630 59.630 61.801 -2.171 RESID 52 (I): CB 37.330 37.330 39.217 -1.887 RESID 52 (I): H 8.500 8.500 8.827 -0.327 RESID 53 (V): N 127.010 127.010 122.276 4.734 RESID 53 (V): HA 4.370 4.370 4.622 -0.252 RESID 53 (V): CA 60.630 60.630 60.652 -0.022 RESID 53 (V): CB 34.230 34.230 32.604 1.626 RESID 53 (V): H 8.130 8.130 8.090 0.040 RESID 54 (Y): N 124.910 124.910 127.819 -2.909 RESID 54 (Y): HA 5.400 5.400 5.266 0.134 RESID 54 (Y): CA 57.330 57.330 57.468 -0.138 RESID 54 (Y): CB 41.030 41.030 39.128 1.902 RESID 54 (Y): H 8.700 8.700 8.696 0.004 RESID 55 (R): N 123.810 123.810 124.721 -0.911 RESID 55 (R): HA 4.640 4.640 4.229 0.411 RESID 55 (R): CA 55.430 55.430 56.053 -0.623 RESID 55 (R): CB 32.830 32.830 30.379 2.451 RESID 55 (R): H 8.870 8.870 8.309 0.561 RESID 56 (D): N 129.110 129.110 125.592 3.518 RESID 56 (D): HA 4.310 4.310 4.206 0.104 RESID 56 (D): CA 55.830 55.830 56.722 -0.892 RESID 56 (D): CB 40.130 40.130 40.220 -0.090 RESID 56 (D): H 9.620 9.620 8.957 0.663 RESID 57 (G): N 104.510 104.510 107.321 -2.811 RESID 57 (G): CA 45.630 45.630 45.188 0.442 RESID 57 (G): H 8.720 8.720 8.444 0.276 RESID 58 (N): N 122.210 122.210 118.503 3.707 RESID 58 (N): HA 5.400 5.400 5.184 0.216 RESID 58 (N): CA 50.330 50.330 50.757 -0.427 RESID 58 (N): CB 40.430 40.430 41.223 -0.793 RESID 58 (N): H 8.120 8.120 7.871 0.249 RESID 59 (P): HA 3.790 3.790 3.694 0.096 RESID 59 (P): CA 62.030 62.030 62.529 -0.499 RESID 59 (P): CB 33.530 33.530 31.359 2.171 RESID 60 (Y): N 119.810 119.810 122.973 -3.163 RESID 60 (Y): HA 4.360 4.360 4.570 -0.210 RESID 60 (Y): CA 58.230 58.230 56.381 1.849 RESID 60 (Y): CB 43.430 43.430 42.518 0.912 RESID 60 (Y): H 8.590 8.590 7.670 0.920 RESID 61 (A): N 123.810 123.810 121.725 2.085 RESID 61 (A): HA 4.420 4.420 4.230 0.190 RESID 61 (A): CA 49.330 49.330 49.323 0.007 RESID 61 (A): CB 20.330 20.330 20.844 -0.514 RESID 61 (A): H 8.010 8.010 8.824 -0.814 RESID 62 (V): N 120.510 120.510 117.760 2.750 RESID 62 (V): HA 5.500 5.500 4.240 1.260 RESID 62 (V): CA 61.230 61.230 61.604 -0.374 RESID 62 (V): CB 36.330 36.330 33.408 2.922 RESID 62 (V): H 6.380 6.380 8.383 -2.003 RESID 63 (C): N 130.310 130.310 124.875 5.435 RESID 63 (C): HA 4.560 4.560 4.501 0.059 RESID 63 (C): CA 58.430 58.430 57.861 0.569 RESID 63 (C): CB 31.130 31.130 29.860 1.270 RESID 63 (C): H 9.430 9.430 8.064 1.366 RESID 64 (D): N 121.110 121.110 120.059 1.051 RESID 64 (D): HA 4.410 4.410 4.334 0.076 RESID 64 (D): CA 58.230 58.230 58.078 0.152 RESID 64 (D): CB 42.330 42.330 40.896 1.434 RESID 64 (D): H 9.120 9.120 8.875 0.245 RESID 65 (K): N 122.110 122.110 118.831 3.279 RESID 65 (K): HA 4.010 4.010 4.354 -0.344 RESID 65 (K): CA 60.130 60.130 57.889 2.241 RESID 65 (K): CB 32.830 32.830 32.043 0.787 RESID 65 (K): H 8.330 8.330 7.702 0.628 RESID 66 (C): N 125.610 125.610 119.925 5.685 RESID 66 (C): HA 4.110 4.110 3.663 0.447 RESID 66 (C): CA 63.530 63.530 63.102 0.428 RESID 66 (C): CB 30.730 30.730 26.163 4.567 RESID 66 (C): H 8.700 8.700 7.862 0.838 RESID 67 (L): N 125.310 125.310 119.435 5.875 RESID 67 (L): HA 4.000 4.000 4.092 -0.092 RESID 67 (L): CA 58.530 58.530 57.906 0.624 RESID 67 (L): CB 42.130 42.130 41.662 0.468 RESID 67 (L): H 8.470 8.470 8.604 -0.134 RESID 68 (K): N 119.010 119.010 118.259 0.751 RESID 68 (K): HA 3.980 3.980 4.238 -0.258 RESID 68 (K): CA 58.830 58.830 58.405 0.425 RESID 68 (K): CB 32.130 32.130 32.066 0.064 RESID 68 (K): H 7.810 7.810 7.337 0.473 RESID 69 (F): N 121.710 121.710 119.134 2.576 RESID 69 (F): HA 4.280 4.280 4.011 0.269 RESID 69 (F): CA 59.930 59.930 60.927 -0.997 RESID 69 (F): CB 39.430 39.430 39.426 0.004 RESID 69 (F): H 7.810 7.810 7.655 0.155 RESID 70 (Y): N 120.110 120.110 116.214 3.896 RESID 70 (Y): HA 4.320 4.320 4.789 -0.469 RESID 70 (Y): CA 60.330 60.330 57.245 3.085 RESID 70 (Y): CB 40.430 40.430 39.300 1.130 RESID 70 (Y): H 8.280 8.280 8.155 0.125 RESID 71 (S): N 117.210 117.210 120.068 -2.858 RESID 71 (S): HA 4.320 4.320 4.616 -0.296 RESID 71 (S): CA 60.130 60.130 60.210 -0.080 RESID 71 (S): CB 63.630 63.630 63.748 -0.118 RESID 71 (S): H 7.870 7.870 8.815 -0.945 RESID 72 (K): N 122.810 122.810 122.570 0.240 RESID 72 (K): HA 4.270 4.270 4.379 -0.109 RESID 72 (K): CA 56.930 56.930 57.451 -0.521 RESID 72 (K): CB 32.630 32.630 32.781 -0.151 RESID 72 (K): H 7.800 7.800 8.320 -0.520 RESID 73 (I): N 121.610 121.610 121.618 -0.008 RESID 73 (I): HA 4.110 4.110 4.203 -0.093 RESID 73 (I): CA 61.830 61.830 60.976 0.854 RESID 73 (I): CB 38.630 38.630 36.578 2.052 RESID 73 (I): H 7.750 7.750 8.176 -0.426 RESID 74 (S): N 120.410 120.410 116.270 4.140 RESID 74 (S): HA 4.300 4.300 4.517 -0.217 RESID 74 (S): CA 59.330 59.330 61.479 -2.149 RESID 74 (S): CB 63.830 63.830 63.782 0.048 RESID 74 (S): H 8.130 8.130 7.929 0.201 RESID 75 (E): N 123.810 123.810 121.407 2.403 RESID 75 (E): HA 4.190 4.190 4.404 -0.214 RESID 75 (E): CA 57.330 57.330 57.009 0.321 RESID 75 (E): CB 30.130 30.130 30.466 -0.336 RESID 75 (E): H 8.270 8.270 8.239 0.031 RESID 76 (Y): N 122.410 122.410 119.282 3.128 RESID 76 (Y): HA 4.460 4.460 4.355 0.105 RESID 76 (Y): CA 58.130 58.130 58.817 -0.687 RESID 76 (Y): CB 38.630 38.630 37.349 1.281 RESID 76 (Y): H 7.980 7.980 8.604 -0.624 RESID 77 (R): N 124.710 124.710 124.662 0.048 RESID 77 (R): HA 4.200 4.200 4.866 -0.666 RESID 77 (R): CA 56.030 56.030 55.263 0.767 RESID 77 (R): CB 31.030 31.030 30.234 0.796 RESID 77 (R): H 7.880 7.880 8.784 -0.904 RESID 78 (H): N 122.110 122.110 121.659 0.451 RESID 78 (H): HA 4.510 4.510 4.502 0.008 RESID 78 (H): CA 56.330 56.330 55.960 0.370 RESID 78 (H): CB 30.830 30.830 29.866 0.963 RESID 78 (H): H 8.120 8.120 8.421 -0.301 RESID 79 (Y): N 123.610 123.610 120.503 3.107 RESID 79 (Y): HA 4.590 4.590 4.090 0.500 RESID 79 (Y): CA 57.830 57.830 57.361 0.469 RESID 79 (Y): CB 39.130 39.130 37.287 1.843 RESID 79 (Y): H 7.970 7.970 7.197 0.773 N HA C CA CB H RESID 1 (M): 3.735 -0.231 ----- 0.938 0.513 0.309 RESID 2 (F): -0.097 -0.359 ----- 1.733 -0.887 0.112 RESID 3 (Q): 0.926 -0.382 ----- 1.033 -1.457 -1.542 RESID 4 (D): 6.139 0.097 ----- -0.607 1.142 -0.034 RESID 5 (P): ----- -0.261 ----- -0.145 -0.086 ----- RESID 6 (Q): 2.168 -0.165 ----- 1.474 1.203 0.385 RESID 7 (E): 0.053 0.134 ----- -1.698 0.118 0.110 RESID 8 (R): 7.019 0.052 ----- 2.595 -0.981 0.049 RESID 9 (P): ----- -0.133 ----- 0.839 -0.531 ----- RESID 10 (R): 8.117 -0.142 ----- 1.079 0.782 0.094 RESID 11 (K): -0.209 0.292 ----- -1.316 0.539 0.236 RESID 12 (L): -0.788 -0.062 ----- 0.130 0.719 0.912 RESID 13 (P): ----- -0.056 ----- 1.756 -0.497 ----- RESID 14 (Q): -0.030 0.073 ----- 0.068 0.175 -1.135 RESID 15 (L): 2.868 -0.105 ----- 0.646 0.244 -0.157 RESID 16 (C): 0.658 -0.307 ----- 0.853 0.295 0.060 RESID 17 (T): 2.214 -0.038 ----- -0.667 0.369 0.115 RESID 18 (E): 4.318 -0.040 ----- 0.438 0.884 0.238 RESID 19 (L): 2.059 -0.144 ----- -0.300 0.534 0.205 RESID 20 (Q): 3.097 -0.067 ----- -0.310 0.057 0.068 RESID 21 (T): 4.724 0.387 ----- -1.276 0.209 -0.166 RESID 22 (T): -1.321 0.274 ----- -0.651 2.840 0.727 RESID 23 (I): 3.209 0.081 ----- -0.881 0.826 0.772 RESID 24 (H): 5.871 -0.230 ----- 1.089 1.571 -0.465 RESID 25 (D): -1.581 0.102 ----- 0.169 1.185 -0.324 RESID 26 (I): 0.967 0.061 ----- 0.414 -0.805 -0.176 RESID 27 (I): 1.864 0.275 ----- -1.142 1.390 -0.121 RESID 28 (L): 0.020 -0.023 ----- -0.882 2.652 0.208 RESID 29 (E): 1.261 -0.127 ----- 0.566 0.584 0.602 RESID 30 (C): 7.243 -0.751 ----- -2.825 5.605 -0.345 RESID 31 (V): 6.759 0.030 ----- -0.234 -0.402 1.181 RESID 32 (Y): 8.625 -0.075 ----- 0.786 2.007 1.544 RESID 33 (C): 3.530 0.470 ----- -0.440 5.430 0.035 RESID 34 (K): 5.011 0.259 ----- 0.668 -0.291 -0.149 RESID 35 (Q): 3.876 -0.189 ----- 1.161 -1.310 0.353 RESID 36 (Q): -2.011 0.084 ----- -0.276 0.402 0.064 RESID 37 (L): 4.944 -0.086 ----- 2.151 -0.682 1.103 RESID 38 (L): 2.629 -0.025 ----- -0.562 0.058 1.518 RESID 39 (R): 1.360 -0.221 ----- -1.910 -2.799 0.039 RESID 40 (R): -1.761 -0.216 ----- 0.075 0.191 -0.017 RESID 41 (E): 0.708 -0.377 ----- 0.807 1.371 -0.967 RESID 42 (V): 5.197 -0.400 ----- 2.306 0.555 -0.206 RESID 43 (Y): -0.890 0.249 ----- -2.478 -0.571 -0.265 RESID 44 (D): 2.061 0.274 ----- 0.028 0.775 0.567 RESID 45 (F): 6.507 -0.121 ----- 0.425 0.267 0.550 RESID 46 (A): -0.801 0.152 ----- 0.395 -0.070 0.038 RESID 47 (R): 6.280 -0.250 ----- 2.306 0.038 0.221 RESID 48 (R): 0.585 -0.492 ----- 2.368 -0.533 -0.015 RESID 49 (D): 0.650 -0.292 ----- 0.743 -0.961 -0.538 RESID 50 (L): -4.717 -0.349 ----- 0.680 -2.461 -0.941 RESID 51 (C): -0.019 -0.007 ----- 2.301 -2.094 -0.028 RESID 52 (I): 2.808 -0.353 ----- -2.171 -1.887 -0.327 RESID 53 (V): 4.734 -0.252 ----- -0.022 1.626 0.040 RESID 54 (Y): -2.909 0.134 ----- -0.138 1.902 0.004 RESID 55 (R): -0.911 0.411 ----- -0.623 2.451 0.561 RESID 56 (D): 3.518 0.104 ----- -0.892 -0.090 0.663 RESID 57 (G): -2.811 ----- ----- 0.442 ----- 0.276 RESID 58 (N): 3.707 0.216 ----- -0.427 -0.793 0.249 RESID 59 (P): ----- 0.096 ----- -0.499 2.171 ----- RESID 60 (Y): -3.163 -0.210 ----- 1.849 0.912 0.920 RESID 61 (A): 2.085 0.190 ----- 0.007 -0.514 -0.814 RESID 62 (V): 2.750 1.260 ----- -0.374 2.922 -2.003 RESID 63 (C): 5.435 0.059 ----- 0.569 1.270 1.366 RESID 64 (D): 1.051 0.076 ----- 0.152 1.434 0.245 RESID 65 (K): 3.279 -0.344 ----- 2.241 0.787 0.628 RESID 66 (C): 5.685 0.447 ----- 0.428 4.567 0.838 RESID 67 (L): 5.875 -0.092 ----- 0.624 0.468 -0.134 RESID 68 (K): 0.751 -0.258 ----- 0.425 0.064 0.473 RESID 69 (F): 2.576 0.269 ----- -0.997 0.004 0.155 RESID 70 (Y): 3.896 -0.469 ----- 3.085 1.130 0.125 RESID 71 (S): -2.858 -0.296 ----- -0.080 -0.118 -0.945 RESID 72 (K): 0.240 -0.109 ----- -0.521 -0.151 -0.520 RESID 73 (I): -0.008 -0.093 ----- 0.854 2.052 -0.426 RESID 74 (S): 4.140 -0.217 ----- -2.149 0.048 0.201 RESID 75 (E): 2.403 -0.214 ----- 0.321 -0.336 0.031 RESID 76 (Y): 3.128 0.105 ----- -0.687 1.281 -0.624 RESID 77 (R): 0.048 -0.666 ----- 0.767 0.796 -0.904 RESID 78 (H): 0.451 0.008 ----- 0.370 0.963 -0.301 RESID 79 (Y): 3.107 0.500 ----- 0.469 1.843 0.773 DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 75 Average Difference: -2.160 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 81 Average Difference: 0.044 +/- 0.294 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: 1.205 ppm Count: 80 Average Difference: -0.230 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 79 Average Difference: -0.531 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 75 Average Difference: -0.072 +/- 0.638 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 3.578 0.712 RESID 0 (A): CA 52.530 52.530 53.028 -0.498 RESID 0 (A): CB 19.730 19.730 18.012 1.718 RESID 1 (M): N 122.210 122.210 113.821 8.389 RESID 1 (M): HA 4.300 4.300 4.634 -0.334 RESID 1 (M): CA 56.030 56.030 54.545 1.485 RESID 1 (M): CB 33.430 33.430 31.543 1.887 RESID 1 (M): H 8.370 8.370 7.618 0.752 RESID 2 (F): N 122.310 122.310 122.037 0.273 RESID 2 (F): HA 4.630 4.630 4.456 0.174 RESID 2 (F): CA 57.330 57.330 56.613 0.717 RESID 2 (F): CB 39.430 39.430 39.518 -0.088 RESID 2 (F): H 8.370 8.370 7.693 0.677 RESID 3 (Q): N 123.510 123.510 121.054 2.456 RESID 3 (Q): HA 4.180 4.180 4.570 -0.390 RESID 3 (Q): CA 56.130 56.130 54.280 1.850 RESID 3 (Q): CB 29.930 29.930 30.419 -0.489 RESID 3 (Q): H 8.260 8.260 8.202 0.058 RESID 4 (D): N 125.010 125.010 118.438 6.572 RESID 4 (D): HA 4.790 4.790 4.471 0.319 RESID 4 (D): CA 51.930 51.930 53.769 -1.839 RESID 4 (D): CB 41.730 41.730 40.884 0.846 RESID 4 (D): H 8.420 8.420 8.515 -0.095 RESID 5 (P): HA 4.120 4.120 4.573 -0.453 RESID 5 (P): CA 64.030 64.030 64.143 -0.113 RESID 5 (P): CB 32.330 32.330 32.477 -0.147 RESID 6 (Q): N 119.710 119.710 117.683 2.027 RESID 6 (Q): HA 4.160 4.160 4.399 -0.239 RESID 6 (Q): CA 56.630 56.630 55.163 1.467 RESID 6 (Q): CB 29.330 29.330 28.752 0.578 RESID 6 (Q): H 8.430 8.430 8.222 0.208 RESID 7 (E): N 122.110 122.110 119.217 2.893 RESID 7 (E): HA 4.200 4.200 4.086 0.114 RESID 7 (E): CA 56.030 56.030 57.468 -1.438 RESID 7 (E): CB 30.530 30.530 29.730 0.800 RESID 7 (E): H 7.940 7.940 8.376 -0.436 RESID 8 (R): N 123.410 123.410 119.981 3.429 RESID 8 (R): HA 4.400 4.400 4.486 -0.086 RESID 8 (R): CA 54.130 54.130 54.260 -0.130 RESID 8 (R): CB 29.330 29.330 29.638 -0.308 RESID 8 (R): H 7.660 7.660 7.883 -0.223 RESID 9 (P): HA 4.350 4.350 4.553 -0.203 RESID 9 (P): CA 63.530 63.530 62.656 0.874 RESID 9 (P): CB 32.630 32.630 33.098 -0.468 RESID 10 (R): N 123.810 123.810 115.289 8.521 RESID 10 (R): HA 4.670 4.670 4.712 -0.042 RESID 10 (R): CA 56.830 56.830 55.433 1.397 RESID 10 (R): CB 32.530 32.530 31.450 1.080 RESID 10 (R): H 8.710 8.710 8.584 0.126 RESID 11 (K): N 118.410 118.410 119.248 -0.838 RESID 11 (K): HA 5.050 5.050 4.857 0.193 RESID 11 (K): CA 53.330 53.330 53.826 -0.496 RESID 11 (K): CB 35.430 35.430 34.532 0.898 RESID 11 (K): H 7.800 7.800 7.583 0.217 RESID 12 (L): N 125.010 125.010 126.090 -1.080 RESID 12 (L): HA 4.170 4.170 4.191 -0.021 RESID 12 (L): CA 59.730 59.730 59.516 0.214 RESID 12 (L): CB 40.530 40.530 39.956 0.573 RESID 12 (L): H 10.210 10.210 9.221 0.989 RESID 13 (P): HA 4.220 4.220 4.269 -0.049 RESID 13 (P): CA 67.230 67.230 65.660 1.570 RESID 13 (P): CB 30.730 30.730 31.117 -0.387 RESID 14 (Q): N 117.810 117.810 116.931 0.879 RESID 14 (Q): HA 4.190 4.190 4.163 0.027 RESID 14 (Q): CA 59.030 59.030 58.625 0.405 RESID 14 (Q): CB 28.630 28.630 28.333 0.297 RESID 14 (Q): H 7.110 7.110 8.349 -1.239 RESID 15 (L): N 124.710 124.710 122.397 2.313 RESID 15 (L): HA 4.010 4.010 4.214 -0.204 RESID 15 (L): CA 58.330 58.330 57.606 0.724 RESID 15 (L): CB 42.030 42.030 41.755 0.275 RESID 15 (L): H 8.010 8.010 8.108 -0.098 RESID 16 (C): N 117.210 117.210 116.963 0.247 RESID 16 (C): HA 3.750 3.750 4.019 -0.269 RESID 16 (C): CA 64.730 64.730 63.839 0.891 RESID 16 (C): CB 26.230 26.230 25.997 0.233 RESID 16 (C): H 8.380 8.380 8.446 -0.066 RESID 17 (T): N 117.810 117.810 115.208 2.602 RESID 17 (T): HA 4.000 4.000 4.063 -0.063 RESID 17 (T): CA 66.830 66.830 67.111 -0.281 RESID 17 (T): CB 68.830 68.830 68.522 0.308 RESID 17 (T): H 7.720 7.720 7.698 0.022 RESID 18 (E): N 125.410 125.410 120.670 4.740 RESID 18 (E): HA 4.070 4.070 4.206 -0.136 RESID 18 (E): CA 59.730 59.730 58.588 1.142 RESID 18 (E): CB 29.730 29.730 29.662 0.068 RESID 18 (E): H 8.010 8.010 7.879 0.131 RESID 19 (L): N 118.810 118.810 117.829 0.981 RESID 19 (L): HA 4.300 4.300 4.450 -0.150 RESID 19 (L): CA 54.830 54.830 56.024 -1.194 RESID 19 (L): CB 42.330 42.330 42.381 -0.051 RESID 19 (L): H 8.010 8.010 8.142 -0.132 RESID 20 (Q): N 118.310 118.310 113.376 4.934 RESID 20 (Q): HA 3.950 3.950 4.055 -0.105 RESID 20 (Q): CA 56.730 56.730 57.226 -0.496 RESID 20 (Q): CB 26.130 26.130 25.991 0.139 RESID 20 (Q): H 7.860 7.860 7.973 -0.113 RESID 21 (T): N 115.910 115.910 112.612 3.298 RESID 21 (T): HA 4.950 4.950 4.572 0.378 RESID 21 (T): CA 58.530 58.530 60.261 -1.731 RESID 21 (T): CB 70.330 70.330 70.757 -0.427 RESID 21 (T): H 8.250 8.250 8.279 -0.029 RESID 22 (T): N 112.810 112.810 113.921 -1.111 RESID 22 (T): HA 4.880 4.880 4.622 0.258 RESID 22 (T): CA 59.730 59.730 60.087 -0.357 RESID 22 (T): CB 74.130 74.130 71.118 3.013 RESID 22 (T): H 8.660 8.660 7.832 0.828 RESID 23 (I): N 123.710 123.710 120.264 3.446 RESID 23 (I): HA 3.780 3.780 3.729 0.051 RESID 23 (I): CA 63.430 63.430 64.070 -0.640 RESID 23 (I): CB 38.630 38.630 37.887 0.743 RESID 23 (I): H 9.060 9.060 8.151 0.909 RESID 24 (H): N 119.510 119.510 114.275 5.235 RESID 24 (H): HA 4.440 4.440 4.827 -0.387 RESID 24 (H): CA 57.030 57.030 55.451 1.579 RESID 24 (H): CB 30.830 30.830 28.844 1.986 RESID 24 (H): H 7.040 7.040 7.571 -0.531 RESID 25 (D): N 116.810 116.810 119.321 -2.511 RESID 25 (D): HA 4.760 4.760 4.677 0.083 RESID 25 (D): CA 54.430 54.430 54.240 0.190 RESID 25 (D): CB 44.330 44.330 43.227 1.103 RESID 25 (D): H 7.250 7.250 7.642 -0.392 RESID 26 (I): N 123.210 123.210 121.468 1.742 RESID 26 (I): HA 3.930 3.930 3.855 0.075 RESID 26 (I): CA 63.030 63.030 62.497 0.533 RESID 26 (I): CB 37.930 37.930 38.672 -0.742 RESID 26 (I): H 7.750 7.750 7.738 0.012 RESID 27 (I): N 131.110 131.110 129.256 1.854 RESID 27 (I): HA 4.380 4.380 4.069 0.311 RESID 27 (I): CA 58.830 58.830 59.884 -1.054 RESID 27 (I): CB 37.630 37.630 36.703 0.927 RESID 27 (I): H 8.270 8.270 8.295 -0.025 RESID 28 (L): N 129.410 129.410 127.942 1.468 RESID 28 (L): HA 4.660 4.660 4.621 0.039 RESID 28 (L): CA 52.530 52.530 53.043 -0.513 RESID 28 (L): CB 48.330 48.330 45.727 2.603 RESID 28 (L): H 8.500 8.500 8.306 0.194 RESID 29 (E): N 121.910 121.910 120.910 1.000 RESID 29 (E): HA 4.680 4.680 4.726 -0.046 RESID 29 (E): CA 53.930 53.930 53.308 0.622 RESID 29 (E): CB 33.030 33.030 32.387 0.643 RESID 29 (E): H 8.860 8.860 8.230 0.630 RESID 30 (C): N 125.710 125.710 120.488 5.222 RESID 30 (C): HA 4.020 4.020 4.808 -0.788 RESID 30 (C): CA 58.230 58.230 59.200 -0.970 RESID 30 (C): CB 31.730 31.730 26.908 4.822 RESID 30 (C): H 8.270 8.270 8.387 -0.117 RESID 31 (V): N 132.310 132.310 128.865 3.445 RESID 31 (V): HA 3.100 3.100 2.993 0.107 RESID 31 (V): CA 64.230 64.230 65.878 -1.648 RESID 31 (V): CB 31.630 31.630 31.703 -0.073 RESID 31 (V): H 8.860 8.860 7.931 0.929 RESID 32 (Y): N 124.310 124.310 114.378 9.932 RESID 32 (Y): HA 4.440 4.440 4.494 -0.054 RESID 32 (Y): CA 61.030 61.030 59.474 1.556 RESID 32 (Y): CB 40.130 40.130 38.411 1.719 RESID 32 (Y): H 8.590 8.590 7.138 1.452 RESID 33 (C): N 119.810 119.810 115.796 4.014 RESID 33 (C): HA 4.840 4.840 4.689 0.151 RESID 33 (C): CA 59.430 59.430 58.120 1.310 RESID 33 (C): CB 32.230 32.230 28.313 3.917 RESID 33 (C): H 8.070 8.070 7.527 0.543 RESID 34 (K): N 119.910 119.910 116.813 3.097 RESID 34 (K): HA 4.190 4.190 4.053 0.137 RESID 34 (K): CA 57.830 57.830 56.629 1.202 RESID 34 (K): CB 29.330 29.330 30.366 -1.036 RESID 34 (K): H 7.860 7.860 7.840 0.020 RESID 35 (Q): N 120.710 120.710 117.644 3.066 RESID 35 (Q): HA 4.360 4.360 4.341 0.019 RESID 35 (Q): CA 55.430 55.430 54.538 0.893 RESID 35 (Q): CB 29.630 29.630 28.647 0.983 RESID 35 (Q): H 8.270 8.270 7.933 0.337 RESID 36 (Q): N 123.710 123.710 127.350 -3.640 RESID 36 (Q): HA 4.300 4.300 4.005 0.295 RESID 36 (Q): CA 56.730 56.730 56.578 0.152 RESID 36 (Q): CB 29.330 29.330 28.931 0.399 RESID 36 (Q): H 8.640 8.640 8.600 0.040 RESID 37 (L): N 131.310 131.310 127.895 3.415 RESID 37 (L): HA 4.110 4.110 4.127 -0.017 RESID 37 (L): CA 57.330 57.330 55.777 1.553 RESID 37 (L): CB 41.930 41.930 42.416 -0.486 RESID 37 (L): H 8.870 8.870 7.769 1.101 RESID 38 (L): N 126.310 126.310 124.842 1.468 RESID 38 (L): HA 4.310 4.310 4.299 0.011 RESID 38 (L): CA 54.230 54.230 54.911 -0.681 RESID 38 (L): CB 43.130 43.130 43.095 0.035 RESID 38 (L): H 9.850 9.850 8.545 1.305 RESID 39 (R): N 127.110 127.110 126.238 0.872 RESID 39 (R): HA 3.520 3.520 3.753 -0.233 RESID 39 (R): CA 57.830 57.830 59.994 -2.164 RESID 39 (R): CB 26.930 26.930 30.029 -3.099 RESID 39 (R): H 8.970 8.970 8.878 0.092 RESID 40 (R): N 115.810 115.810 118.303 -2.493 RESID 40 (R): HA 4.080 4.080 4.293 -0.213 RESID 40 (R): CA 59.130 59.130 59.778 -0.648 RESID 40 (R): CB 29.330 29.330 29.820 -0.490 RESID 40 (R): H 8.610 8.610 8.721 -0.111 RESID 41 (E): N 119.910 119.910 119.056 0.854 RESID 41 (E): HA 4.250 4.250 4.534 -0.284 RESID 41 (E): CA 59.030 59.030 58.533 0.497 RESID 41 (E): CB 30.330 30.330 29.054 1.276 RESID 41 (E): H 6.950 6.950 7.884 -0.934 RESID 42 (V): N 125.010 125.010 120.119 4.891 RESID 42 (V): HA 3.240 3.240 3.606 -0.366 RESID 42 (V): CA 67.630 67.630 65.589 2.041 RESID 42 (V): CB 31.330 31.330 30.878 0.452 RESID 42 (V): H 7.820 7.820 8.171 -0.351 RESID 43 (Y): N 118.410 118.410 118.489 -0.079 RESID 43 (Y): HA 4.430 4.430 4.156 0.274 RESID 43 (Y): CA 58.830 58.830 61.359 -2.529 RESID 43 (Y): CB 36.730 36.730 37.444 -0.715 RESID 43 (Y): H 7.820 7.820 8.164 -0.344 RESID 44 (D): N 122.410 122.410 119.786 2.624 RESID 44 (D): HA 4.600 4.600 4.346 0.254 RESID 44 (D): CA 57.830 57.830 57.839 -0.009 RESID 44 (D): CB 41.030 41.030 40.288 0.742 RESID 44 (D): H 8.540 8.540 8.001 0.539 RESID 45 (F): N 126.210 126.210 119.662 6.548 RESID 45 (F): HA 3.910 3.910 4.149 -0.239 RESID 45 (F): CA 62.630 62.630 61.836 0.794 RESID 45 (F): CB 39.330 39.330 39.107 0.223 RESID 45 (F): H 8.320 8.320 7.810 0.510 RESID 46 (A): N 119.110 119.110 119.643 -0.533 RESID 46 (A): HA 4.520 4.520 4.325 0.195 RESID 46 (A): CA 54.230 54.230 53.980 0.250 RESID 46 (A): CB 18.730 18.730 18.671 0.059 RESID 46 (A): H 7.740 7.740 7.778 -0.038 RESID 47 (R): N 124.010 124.010 118.290 5.720 RESID 47 (R): HA 4.050 4.050 4.283 -0.233 RESID 47 (R): CA 59.630 59.630 57.583 2.047 RESID 47 (R): CB 30.430 30.430 30.560 -0.130 RESID 47 (R): H 8.500 8.500 8.462 0.038 RESID 48 (R): N 119.110 119.110 117.313 1.797 RESID 48 (R): HA 4.010 4.010 4.539 -0.529 RESID 48 (R): CA 57.130 57.130 54.248 2.882 RESID 48 (R): CB 31.130 31.130 32.071 -0.941 RESID 48 (R): H 7.940 7.940 7.929 0.011 RESID 49 (D): N 120.910 120.910 120.114 0.796 RESID 49 (D): HA 4.420 4.420 4.767 -0.347 RESID 49 (D): CA 54.530 54.530 53.861 0.669 RESID 49 (D): CB 39.930 39.930 40.769 -0.839 RESID 49 (D): H 7.950 7.950 8.370 -0.420 RESID 50 (L): N 118.410 118.410 122.528 -4.118 RESID 50 (L): HA 4.150 4.150 4.602 -0.452 RESID 50 (L): CA 54.230 54.230 53.354 0.876 RESID 50 (L): CB 41.130 41.130 44.307 -3.177 RESID 50 (L): H 6.640 6.640 7.450 -0.810 RESID 51 (C): N 117.410 117.410 118.357 -0.947 RESID 51 (C): HA 4.930 4.930 5.613 -0.683 RESID 51 (C): CA 58.930 58.930 55.603 3.327 RESID 51 (C): CB 28.630 28.630 30.305 -1.675 RESID 51 (C): H 8.030 8.030 8.107 -0.077 RESID 52 (I): N 125.110 125.110 123.138 1.972 RESID 52 (I): HA 4.010 4.010 4.345 -0.335 RESID 52 (I): CA 59.630 59.630 62.055 -2.425 RESID 52 (I): CB 37.330 37.330 38.816 -1.486 RESID 52 (I): H 8.500 8.500 8.762 -0.262 RESID 53 (V): N 127.010 127.010 123.046 3.964 RESID 53 (V): HA 4.370 4.370 5.115 -0.745 RESID 53 (V): CA 60.630 60.630 59.679 0.951 RESID 53 (V): CB 34.230 34.230 32.528 1.702 RESID 53 (V): H 8.130 8.130 8.221 -0.091 RESID 54 (Y): N 124.910 124.910 127.837 -2.927 RESID 54 (Y): HA 5.400 5.400 5.343 0.057 RESID 54 (Y): CA 57.330 57.330 57.623 -0.293 RESID 54 (Y): CB 41.030 41.030 39.705 1.325 RESID 54 (Y): H 8.700 8.700 8.759 -0.059 RESID 55 (R): N 123.810 123.810 125.636 -1.826 RESID 55 (R): HA 4.640 4.640 4.427 0.213 RESID 55 (R): CA 55.430 55.430 55.953 -0.523 RESID 55 (R): CB 32.830 32.830 30.110 2.720 RESID 55 (R): H 8.870 8.870 8.476 0.394 RESID 56 (D): N 129.110 129.110 125.788 3.322 RESID 56 (D): HA 4.310 4.310 4.421 -0.111 RESID 56 (D): CA 55.830 55.830 56.668 -0.838 RESID 56 (D): CB 40.130 40.130 40.465 -0.335 RESID 56 (D): H 9.620 9.620 9.001 0.619 RESID 57 (G): N 104.510 104.510 106.242 -1.732 RESID 57 (G): CA 45.630 45.630 45.498 0.132 RESID 57 (G): H 8.720 8.720 8.594 0.126 RESID 58 (N): N 122.210 122.210 118.252 3.958 RESID 58 (N): HA 5.400 5.400 5.205 0.195 RESID 58 (N): CA 50.330 50.330 51.121 -0.791 RESID 58 (N): CB 40.430 40.430 41.281 -0.851 RESID 58 (N): H 8.120 8.120 7.830 0.290 RESID 59 (P): HA 3.790 3.790 3.630 0.160 RESID 59 (P): CA 62.030 62.030 62.440 -0.410 RESID 59 (P): CB 33.530 33.530 31.222 2.308 RESID 60 (Y): N 119.810 119.810 122.152 -2.342 RESID 60 (Y): HA 4.360 4.360 4.480 -0.120 RESID 60 (Y): CA 58.230 58.230 56.478 1.752 RESID 60 (Y): CB 43.430 43.430 42.511 0.919 RESID 60 (Y): H 8.590 8.590 7.648 0.942 RESID 61 (A): N 123.810 123.810 121.738 2.072 RESID 61 (A): HA 4.420 4.420 4.215 0.205 RESID 61 (A): CA 49.330 49.330 49.319 0.011 RESID 61 (A): CB 20.330 20.330 20.612 -0.282 RESID 61 (A): H 8.010 8.010 8.721 -0.711 RESID 62 (V): N 120.510 120.510 118.309 2.201 RESID 62 (V): HA 5.500 5.500 4.243 1.257 RESID 62 (V): CA 61.230 61.230 61.278 -0.048 RESID 62 (V): CB 36.330 36.330 33.192 3.138 RESID 62 (V): H 6.380 6.380 8.428 -2.048 RESID 63 (C): N 130.310 130.310 125.291 5.019 RESID 63 (C): HA 4.560 4.560 4.377 0.183 RESID 63 (C): CA 58.430 58.430 58.266 0.164 RESID 63 (C): CB 31.130 31.130 29.686 1.444 RESID 63 (C): H 9.430 9.430 8.159 1.271 RESID 64 (D): N 121.110 121.110 121.667 -0.557 RESID 64 (D): HA 4.410 4.410 4.269 0.141 RESID 64 (D): CA 58.230 58.230 58.271 -0.041 RESID 64 (D): CB 42.330 42.330 40.896 1.434 RESID 64 (D): H 9.120 9.120 8.917 0.203 RESID 65 (K): N 122.110 122.110 118.815 3.295 RESID 65 (K): HA 4.010 4.010 3.830 0.180 RESID 65 (K): CA 60.130 60.130 58.602 1.528 RESID 65 (K): CB 32.830 32.830 32.248 0.582 RESID 65 (K): H 8.330 8.330 7.588 0.742 RESID 66 (C): N 125.610 125.610 118.798 6.812 RESID 66 (C): HA 4.110 4.110 4.008 0.102 RESID 66 (C): CA 63.530 63.530 62.253 1.277 RESID 66 (C): CB 30.730 30.730 26.319 4.411 RESID 66 (C): H 8.700 8.700 7.474 1.226 RESID 67 (L): N 125.310 125.310 121.157 4.153 RESID 67 (L): HA 4.000 4.000 3.912 0.088 RESID 67 (L): CA 58.530 58.530 58.416 0.114 RESID 67 (L): CB 42.130 42.130 41.824 0.306 RESID 67 (L): H 8.470 8.470 8.798 -0.328 RESID 68 (K): N 119.010 119.010 116.074 2.936 RESID 68 (K): HA 3.980 3.980 4.159 -0.179 RESID 68 (K): CA 58.830 58.830 57.687 1.143 RESID 68 (K): CB 32.130 32.130 31.529 0.601 RESID 68 (K): H 7.810 7.810 7.384 0.426 RESID 69 (F): N 121.710 121.710 117.371 4.339 RESID 69 (F): HA 4.280 4.280 4.204 0.076 RESID 69 (F): CA 59.930 59.930 59.243 0.687 RESID 69 (F): CB 39.430 39.430 38.649 0.781 RESID 69 (F): H 7.810 7.810 7.168 0.642 RESID 70 (Y): N 120.110 120.110 115.708 4.402 RESID 70 (Y): HA 4.320 4.320 4.827 -0.507 RESID 70 (Y): CA 60.330 60.330 56.955 3.375 RESID 70 (Y): CB 40.430 40.430 37.499 2.931 RESID 70 (Y): H 8.280 8.280 8.612 -0.332 RESID 71 (S): N 117.210 117.210 117.896 -0.686 RESID 71 (S): HA 4.320 4.320 4.141 0.179 RESID 71 (S): CA 60.130 60.130 61.800 -1.670 RESID 71 (S): CB 63.630 63.630 62.783 0.847 RESID 71 (S): H 7.870 7.870 8.185 -0.315 RESID 72 (K): N 122.810 122.810 122.132 0.678 RESID 72 (K): HA 4.270 4.270 4.201 0.069 RESID 72 (K): CA 56.930 56.930 58.095 -1.165 RESID 72 (K): CB 32.630 32.630 32.148 0.482 RESID 72 (K): H 7.800 7.800 8.364 -0.564 RESID 73 (I): N 121.610 121.610 117.636 3.974 RESID 73 (I): HA 4.110 4.110 4.001 0.109 RESID 73 (I): CA 61.830 61.830 63.618 -1.788 RESID 73 (I): CB 38.630 38.630 38.500 0.130 RESID 73 (I): H 7.750 7.750 8.292 -0.542 RESID 74 (S): N 120.410 120.410 110.696 9.714 RESID 74 (S): HA 4.300 4.300 4.099 0.201 RESID 74 (S): CA 59.330 59.330 61.420 -2.090 RESID 74 (S): CB 63.830 63.830 62.049 1.781 RESID 74 (S): H 8.130 8.130 8.880 -0.750 RESID 75 (E): N 123.810 123.810 120.787 3.023 RESID 75 (E): HA 4.190 4.190 4.794 -0.604 RESID 75 (E): CA 57.330 57.330 55.038 2.292 RESID 75 (E): CB 30.130 30.130 30.500 -0.371 RESID 75 (E): H 8.270 8.270 7.934 0.336 RESID 76 (Y): N 122.410 122.410 125.872 -3.462 RESID 76 (Y): HA 4.460 4.460 4.548 -0.088 RESID 76 (Y): CA 58.130 58.130 58.307 -0.177 RESID 76 (Y): CB 38.630 38.630 39.819 -1.189 RESID 76 (Y): H 7.980 7.980 8.158 -0.178 RESID 77 (R): N 124.710 124.710 128.364 -3.654 RESID 77 (R): HA 4.200 4.200 4.769 -0.569 RESID 77 (R): CA 56.030 56.030 54.676 1.354 RESID 77 (R): CB 31.030 31.030 28.483 2.547 RESID 77 (R): H 7.880 7.880 8.105 -0.225 RESID 78 (H): N 122.110 122.110 122.486 -0.376 RESID 78 (H): HA 4.510 4.510 4.437 0.073 RESID 78 (H): CA 56.330 56.330 55.804 0.526 RESID 78 (H): CB 30.830 30.830 29.734 1.096 RESID 78 (H): H 8.120 8.120 8.185 -0.065 RESID 79 (Y): N 123.610 123.610 119.376 4.234 RESID 79 (Y): HA 4.590 4.590 4.156 0.434 RESID 79 (Y): CA 57.830 57.830 58.116 -0.286 RESID 79 (Y): CB 39.130 39.130 36.328 2.802 RESID 79 (Y): H 7.970 7.970 7.502 0.468 N HA C CA CB H RESID 1 (M): 8.389 -0.334 ----- 1.485 1.887 0.752 RESID 2 (F): 0.273 0.174 ----- 0.717 -0.088 0.677 RESID 3 (Q): 2.456 -0.390 ----- 1.850 -0.489 0.058 RESID 4 (D): 6.572 0.319 ----- -1.839 0.846 -0.095 RESID 5 (P): ----- -0.453 ----- -0.113 -0.147 ----- RESID 6 (Q): 2.027 -0.239 ----- 1.467 0.578 0.208 RESID 7 (E): 2.893 0.114 ----- -1.438 0.800 -0.436 RESID 8 (R): 3.429 -0.086 ----- -0.130 -0.308 -0.223 RESID 9 (P): ----- -0.203 ----- 0.874 -0.468 ----- RESID 10 (R): 8.521 -0.042 ----- 1.397 1.080 0.126 RESID 11 (K): -0.838 0.193 ----- -0.496 0.898 0.217 RESID 12 (L): -1.080 -0.021 ----- 0.214 0.573 0.989 RESID 13 (P): ----- -0.049 ----- 1.570 -0.387 ----- RESID 14 (Q): 0.879 0.027 ----- 0.405 0.297 -1.239 RESID 15 (L): 2.313 -0.204 ----- 0.724 0.275 -0.098 RESID 16 (C): 0.247 -0.269 ----- 0.891 0.233 -0.066 RESID 17 (T): 2.602 -0.063 ----- -0.281 0.308 0.022 RESID 18 (E): 4.740 -0.136 ----- 1.142 0.068 0.131 RESID 19 (L): 0.981 -0.150 ----- -1.194 -0.051 -0.132 RESID 20 (Q): 4.934 -0.105 ----- -0.496 0.139 -0.113 RESID 21 (T): 3.298 0.378 ----- -1.731 -0.427 -0.029 RESID 22 (T): -1.111 0.258 ----- -0.357 3.013 0.828 RESID 23 (I): 3.446 0.051 ----- -0.640 0.743 0.909 RESID 24 (H): 5.235 -0.387 ----- 1.579 1.986 -0.531 RESID 25 (D): -2.511 0.083 ----- 0.190 1.103 -0.392 RESID 26 (I): 1.742 0.075 ----- 0.533 -0.742 0.012 RESID 27 (I): 1.854 0.311 ----- -1.054 0.927 -0.025 RESID 28 (L): 1.468 0.039 ----- -0.513 2.603 0.194 RESID 29 (E): 1.000 -0.046 ----- 0.622 0.643 0.630 RESID 30 (C): 5.222 -0.788 ----- -0.970 4.822 -0.117 RESID 31 (V): 3.445 0.107 ----- -1.648 -0.073 0.929 RESID 32 (Y): 9.932 -0.054 ----- 1.556 1.719 1.452 RESID 33 (C): 4.014 0.151 ----- 1.310 3.917 0.543 RESID 34 (K): 3.097 0.137 ----- 1.202 -1.036 0.020 RESID 35 (Q): 3.066 0.019 ----- 0.893 0.983 0.337 RESID 36 (Q): -3.640 0.295 ----- 0.152 0.399 0.040 RESID 37 (L): 3.415 -0.017 ----- 1.553 -0.486 1.101 RESID 38 (L): 1.468 0.011 ----- -0.681 0.035 1.305 RESID 39 (R): 0.872 -0.233 ----- -2.164 -3.099 0.092 RESID 40 (R): -2.493 -0.213 ----- -0.648 -0.490 -0.111 RESID 41 (E): 0.854 -0.284 ----- 0.497 1.276 -0.934 RESID 42 (V): 4.891 -0.366 ----- 2.041 0.452 -0.351 RESID 43 (Y): -0.079 0.274 ----- -2.529 -0.715 -0.344 RESID 44 (D): 2.624 0.254 ----- -0.009 0.742 0.539 RESID 45 (F): 6.548 -0.239 ----- 0.794 0.223 0.510 RESID 46 (A): -0.533 0.195 ----- 0.250 0.059 -0.038 RESID 47 (R): 5.720 -0.233 ----- 2.047 -0.130 0.038 RESID 48 (R): 1.797 -0.529 ----- 2.882 -0.941 0.011 RESID 49 (D): 0.796 -0.347 ----- 0.669 -0.839 -0.420 RESID 50 (L): -4.118 -0.452 ----- 0.876 -3.177 -0.810 RESID 51 (C): -0.947 -0.683 ----- 3.327 -1.675 -0.077 RESID 52 (I): 1.972 -0.335 ----- -2.425 -1.486 -0.262 RESID 53 (V): 3.964 -0.745 ----- 0.951 1.702 -0.091 RESID 54 (Y): -2.927 0.057 ----- -0.293 1.325 -0.059 RESID 55 (R): -1.826 0.213 ----- -0.523 2.720 0.394 RESID 56 (D): 3.322 -0.111 ----- -0.838 -0.335 0.619 RESID 57 (G): -1.732 ----- ----- 0.132 ----- 0.126 RESID 58 (N): 3.958 0.195 ----- -0.791 -0.851 0.290 RESID 59 (P): ----- 0.160 ----- -0.410 2.308 ----- RESID 60 (Y): -2.342 -0.120 ----- 1.752 0.919 0.942 RESID 61 (A): 2.072 0.205 ----- 0.011 -0.282 -0.711 RESID 62 (V): 2.201 1.257 ----- -0.048 3.138 -2.048 RESID 63 (C): 5.019 0.183 ----- 0.164 1.444 1.271 RESID 64 (D): -0.557 0.141 ----- -0.041 1.434 0.203 RESID 65 (K): 3.295 0.180 ----- 1.528 0.582 0.742 RESID 66 (C): 6.812 0.102 ----- 1.277 4.411 1.226 RESID 67 (L): 4.153 0.088 ----- 0.114 0.306 -0.328 RESID 68 (K): 2.936 -0.179 ----- 1.143 0.601 0.426 RESID 69 (F): 4.339 0.076 ----- 0.687 0.781 0.642 RESID 70 (Y): 4.402 -0.507 ----- 3.375 2.931 -0.332 RESID 71 (S): -0.686 0.179 ----- -1.670 0.847 -0.315 RESID 72 (K): 0.678 0.069 ----- -1.165 0.482 -0.564 RESID 73 (I): 3.974 0.109 ----- -1.788 0.130 -0.542 RESID 74 (S): 9.714 0.201 ----- -2.090 1.781 -0.750 RESID 75 (E): 3.023 -0.604 ----- 2.292 -0.371 0.336 RESID 76 (Y): -3.462 -0.088 ----- -0.177 -1.189 -0.178 RESID 77 (R): -3.654 -0.569 ----- 1.354 2.547 -0.225 RESID 78 (H): -0.376 0.073 ----- 0.526 1.096 -0.065 RESID 79 (Y): 4.234 0.434 ----- -0.286 2.802 0.468 DATA CS_STAT_INFO N RMS: 3.775 ppm Count: 75 Average Difference: -2.163 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 81 Average Difference: 0.043 +/- 0.325 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: 1.297 ppm Count: 80 Average Difference: -0.238 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 79 Average Difference: -0.625 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 75 Average Difference: -0.097 +/- 0.604 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.342 -0.052 RESID 0 (A): CA 52.530 52.530 52.147 0.383 RESID 0 (A): CB 19.730 19.730 20.597 -0.867 RESID 1 (M): N 122.210 122.210 122.575 -0.365 RESID 1 (M): HA 4.300 4.300 4.637 -0.337 RESID 1 (M): CA 56.030 56.030 54.160 1.870 RESID 1 (M): CB 33.430 33.430 33.859 -0.429 RESID 1 (M): H 8.370 8.370 8.193 0.177 RESID 2 (F): N 122.310 122.310 125.096 -2.786 RESID 2 (F): HA 4.630 4.630 4.522 0.108 RESID 2 (F): CA 57.330 57.330 58.116 -0.786 RESID 2 (F): CB 39.430 39.430 39.129 0.301 RESID 2 (F): H 8.370 8.370 8.658 -0.288 RESID 3 (Q): N 123.510 123.510 125.527 -2.017 RESID 3 (Q): HA 4.180 4.180 4.471 -0.291 RESID 3 (Q): CA 56.130 56.130 53.922 2.208 RESID 3 (Q): CB 29.930 29.930 32.245 -2.314 RESID 3 (Q): H 8.260 8.260 8.268 -0.008 RESID 4 (D): N 125.010 125.010 124.580 0.430 RESID 4 (D): HA 4.790 4.790 4.613 0.177 RESID 4 (D): CA 51.930 51.930 54.008 -2.078 RESID 4 (D): CB 41.730 41.730 41.441 0.289 RESID 4 (D): H 8.420 8.420 8.599 -0.179 RESID 5 (P): HA 4.120 4.120 4.558 -0.438 RESID 5 (P): CA 64.030 64.030 63.254 0.776 RESID 5 (P): CB 32.330 32.330 32.219 0.111 RESID 6 (Q): N 119.710 119.710 120.999 -1.289 RESID 6 (Q): HA 4.160 4.160 4.394 -0.234 RESID 6 (Q): CA 56.630 56.630 55.480 1.150 RESID 6 (Q): CB 29.330 29.330 26.969 2.361 RESID 6 (Q): H 8.430 8.430 7.585 0.845 RESID 7 (E): N 122.110 122.110 122.181 -0.071 RESID 7 (E): HA 4.200 4.200 4.055 0.145 RESID 7 (E): CA 56.030 56.030 56.659 -0.629 RESID 7 (E): CB 30.530 30.530 29.868 0.662 RESID 7 (E): H 7.940 7.940 8.199 -0.259 RESID 8 (R): N 123.410 123.410 114.777 8.633 RESID 8 (R): HA 4.400 4.400 3.713 0.687 RESID 8 (R): CA 54.130 54.130 55.506 -1.376 RESID 8 (R): CB 29.330 29.330 27.937 1.393 RESID 8 (R): H 7.660 7.660 8.148 -0.488 RESID 9 (P): HA 4.350 4.350 4.534 -0.184 RESID 9 (P): CA 63.530 63.530 62.257 1.273 RESID 9 (P): CB 32.630 32.630 32.854 -0.224 RESID 10 (R): N 123.810 123.810 117.193 6.617 RESID 10 (R): HA 4.670 4.670 4.727 -0.057 RESID 10 (R): CA 56.830 56.830 55.554 1.276 RESID 10 (R): CB 32.530 32.530 31.369 1.161 RESID 10 (R): H 8.710 8.710 8.792 -0.082 RESID 11 (K): N 118.410 118.410 118.998 -0.588 RESID 11 (K): HA 5.050 5.050 4.722 0.328 RESID 11 (K): CA 53.330 53.330 54.389 -1.058 RESID 11 (K): CB 35.430 35.430 34.735 0.695 RESID 11 (K): H 7.800 7.800 7.615 0.185 RESID 12 (L): N 125.010 125.010 125.775 -0.765 RESID 12 (L): HA 4.170 4.170 4.179 -0.009 RESID 12 (L): CA 59.730 59.730 59.278 0.452 RESID 12 (L): CB 40.530 40.530 39.959 0.571 RESID 12 (L): H 10.210 10.210 9.154 1.056 RESID 13 (P): HA 4.220 4.220 4.268 -0.048 RESID 13 (P): CA 67.230 67.230 65.493 1.737 RESID 13 (P): CB 30.730 30.730 31.120 -0.390 RESID 14 (Q): N 117.810 117.810 118.225 -0.415 RESID 14 (Q): HA 4.190 4.190 4.130 0.060 RESID 14 (Q): CA 59.030 59.030 58.942 0.088 RESID 14 (Q): CB 28.630 28.630 28.350 0.280 RESID 14 (Q): H 7.110 7.110 8.340 -1.230 RESID 15 (L): N 124.710 124.710 121.909 2.801 RESID 15 (L): HA 4.010 4.010 4.110 -0.100 RESID 15 (L): CA 58.330 58.330 57.843 0.487 RESID 15 (L): CB 42.030 42.030 41.709 0.320 RESID 15 (L): H 8.010 8.010 8.287 -0.277 RESID 16 (C): N 117.210 117.210 117.003 0.207 RESID 16 (C): HA 3.750 3.750 4.036 -0.286 RESID 16 (C): CA 64.730 64.730 64.053 0.677 RESID 16 (C): CB 26.230 26.230 26.097 0.133 RESID 16 (C): H 8.380 8.380 8.540 -0.160 RESID 17 (T): N 117.810 117.810 115.161 2.649 RESID 17 (T): HA 4.000 4.000 4.045 -0.045 RESID 17 (T): CA 66.830 66.830 67.100 -0.270 RESID 17 (T): CB 68.830 68.830 68.508 0.322 RESID 17 (T): H 7.720 7.720 7.786 -0.066 RESID 18 (E): N 125.410 125.410 120.634 4.776 RESID 18 (E): HA 4.070 4.070 4.250 -0.180 RESID 18 (E): CA 59.730 59.730 58.740 0.990 RESID 18 (E): CB 29.730 29.730 29.535 0.195 RESID 18 (E): H 8.010 8.010 7.676 0.334 RESID 19 (L): N 118.810 118.810 117.707 1.103 RESID 19 (L): HA 4.300 4.300 4.065 0.235 RESID 19 (L): CA 54.830 54.830 55.648 -0.818 RESID 19 (L): CB 42.330 42.330 41.955 0.375 RESID 19 (L): H 8.010 8.010 8.075 -0.065 RESID 20 (Q): N 118.310 118.310 114.406 3.904 RESID 20 (Q): HA 3.950 3.950 4.042 -0.092 RESID 20 (Q): CA 56.730 56.730 57.042 -0.312 RESID 20 (Q): CB 26.130 26.130 26.431 -0.301 RESID 20 (Q): H 7.860 7.860 7.739 0.121 RESID 21 (T): N 115.910 115.910 111.893 4.017 RESID 21 (T): HA 4.950 4.950 4.631 0.319 RESID 21 (T): CA 58.530 58.530 60.004 -1.474 RESID 21 (T): CB 70.330 70.330 70.653 -0.323 RESID 21 (T): H 8.250 8.250 8.240 0.010 RESID 22 (T): N 112.810 112.810 114.006 -1.196 RESID 22 (T): HA 4.880 4.880 4.650 0.230 RESID 22 (T): CA 59.730 59.730 60.319 -0.589 RESID 22 (T): CB 74.130 74.130 71.067 3.063 RESID 22 (T): H 8.660 8.660 7.889 0.771 RESID 23 (I): N 123.710 123.710 120.214 3.496 RESID 23 (I): HA 3.780 3.780 3.742 0.038 RESID 23 (I): CA 63.430 63.430 63.865 -0.436 RESID 23 (I): CB 38.630 38.630 37.989 0.641 RESID 23 (I): H 9.060 9.060 8.169 0.891 RESID 24 (H): N 119.510 119.510 113.816 5.694 RESID 24 (H): HA 4.440 4.440 4.742 -0.302 RESID 24 (H): CA 57.030 57.030 55.653 1.377 RESID 24 (H): CB 30.830 30.830 29.006 1.824 RESID 24 (H): H 7.040 7.040 7.521 -0.481 RESID 25 (D): N 116.810 116.810 118.317 -1.507 RESID 25 (D): HA 4.760 4.760 4.662 0.098 RESID 25 (D): CA 54.430 54.430 54.309 0.121 RESID 25 (D): CB 44.330 44.330 43.119 1.211 RESID 25 (D): H 7.250 7.250 7.563 -0.313 RESID 26 (I): N 123.210 123.210 122.472 0.738 RESID 26 (I): HA 3.930 3.930 3.927 0.003 RESID 26 (I): CA 63.030 63.030 62.347 0.683 RESID 26 (I): CB 37.930 37.930 38.736 -0.806 RESID 26 (I): H 7.750 7.750 7.681 0.069 RESID 27 (I): N 131.110 131.110 128.487 2.623 RESID 27 (I): HA 4.380 4.380 4.136 0.244 RESID 27 (I): CA 58.830 58.830 59.928 -1.098 RESID 27 (I): CB 37.630 37.630 36.509 1.121 RESID 27 (I): H 8.270 8.270 8.324 -0.054 RESID 28 (L): N 129.410 129.410 129.618 -0.208 RESID 28 (L): HA 4.660 4.660 4.696 -0.036 RESID 28 (L): CA 52.530 52.530 53.335 -0.805 RESID 28 (L): CB 48.330 48.330 44.941 3.389 RESID 28 (L): H 8.500 8.500 8.270 0.230 RESID 29 (E): N 121.910 121.910 121.598 0.312 RESID 29 (E): HA 4.680 4.680 4.905 -0.225 RESID 29 (E): CA 53.930 53.930 53.462 0.468 RESID 29 (E): CB 33.030 33.030 32.420 0.610 RESID 29 (E): H 8.860 8.860 8.126 0.734 RESID 30 (C): N 125.710 125.710 120.107 5.603 RESID 30 (C): HA 4.020 4.020 4.969 -0.949 RESID 30 (C): CA 58.230 58.230 58.510 -0.280 RESID 30 (C): CB 31.730 31.730 27.080 4.650 RESID 30 (C): H 8.270 8.270 8.589 -0.319 RESID 31 (V): N 132.310 132.310 128.698 3.612 RESID 31 (V): HA 3.100 3.100 2.157 0.943 RESID 31 (V): CA 64.230 64.230 65.580 -1.350 RESID 31 (V): CB 31.630 31.630 31.716 -0.086 RESID 31 (V): H 8.860 8.860 7.933 0.927 RESID 32 (Y): N 124.310 124.310 116.310 8.000 RESID 32 (Y): HA 4.440 4.440 4.466 -0.026 RESID 32 (Y): CA 61.030 61.030 60.173 0.857 RESID 32 (Y): CB 40.130 40.130 38.061 2.069 RESID 32 (Y): H 8.590 8.590 7.323 1.267 RESID 33 (C): N 119.810 119.810 116.101 3.709 RESID 33 (C): HA 4.840 4.840 4.638 0.202 RESID 33 (C): CA 59.430 59.430 59.439 -0.009 RESID 33 (C): CB 32.230 32.230 29.061 3.168 RESID 33 (C): H 8.070 8.070 7.629 0.441 RESID 34 (K): N 119.910 119.910 114.705 5.205 RESID 34 (K): HA 4.190 4.190 4.067 0.123 RESID 34 (K): CA 57.830 57.830 57.377 0.453 RESID 34 (K): CB 29.330 29.330 30.029 -0.699 RESID 34 (K): H 7.860 7.860 8.045 -0.185 RESID 35 (Q): N 120.710 120.710 117.521 3.189 RESID 35 (Q): HA 4.360 4.360 4.415 -0.055 RESID 35 (Q): CA 55.430 55.430 55.074 0.356 RESID 35 (Q): CB 29.630 29.630 29.563 0.067 RESID 35 (Q): H 8.270 8.270 7.967 0.303 RESID 36 (Q): N 123.710 123.710 122.024 1.686 RESID 36 (Q): HA 4.300 4.300 4.197 0.103 RESID 36 (Q): CA 56.730 56.730 55.793 0.937 RESID 36 (Q): CB 29.330 29.330 29.066 0.264 RESID 36 (Q): H 8.640 8.640 8.529 0.111 RESID 37 (L): N 131.310 131.310 125.622 5.688 RESID 37 (L): HA 4.110 4.110 4.111 -0.001 RESID 37 (L): CA 57.330 57.330 56.115 1.215 RESID 37 (L): CB 41.930 41.930 42.332 -0.402 RESID 37 (L): H 8.870 8.870 8.049 0.821 RESID 38 (L): N 126.310 126.310 125.126 1.184 RESID 38 (L): HA 4.310 4.310 4.303 0.007 RESID 38 (L): CA 54.230 54.230 54.669 -0.438 RESID 38 (L): CB 43.130 43.130 43.072 0.058 RESID 38 (L): H 9.850 9.850 8.267 1.583 RESID 39 (R): N 127.110 127.110 125.492 1.618 RESID 39 (R): HA 3.520 3.520 3.704 -0.184 RESID 39 (R): CA 57.830 57.830 59.673 -1.843 RESID 39 (R): CB 26.930 26.930 29.661 -2.731 RESID 39 (R): H 8.970 8.970 8.881 0.089 RESID 40 (R): N 115.810 115.810 117.201 -1.391 RESID 40 (R): HA 4.080 4.080 4.257 -0.177 RESID 40 (R): CA 59.130 59.130 59.011 0.119 RESID 40 (R): CB 29.330 29.330 29.176 0.154 RESID 40 (R): H 8.610 8.610 8.516 0.094 RESID 41 (E): N 119.910 119.910 118.354 1.556 RESID 41 (E): HA 4.250 4.250 4.572 -0.322 RESID 41 (E): CA 59.030 59.030 58.022 1.008 RESID 41 (E): CB 30.330 30.330 29.135 1.195 RESID 41 (E): H 6.950 6.950 8.068 -1.118 RESID 42 (V): N 125.010 125.010 120.339 4.671 RESID 42 (V): HA 3.240 3.240 3.622 -0.382 RESID 42 (V): CA 67.630 67.630 66.171 1.459 RESID 42 (V): CB 31.330 31.330 31.174 0.156 RESID 42 (V): H 7.820 7.820 7.783 0.037 RESID 43 (Y): N 118.410 118.410 118.937 -0.527 RESID 43 (Y): HA 4.430 4.430 4.172 0.258 RESID 43 (Y): CA 58.830 58.830 60.796 -1.966 RESID 43 (Y): CB 36.730 36.730 37.240 -0.510 RESID 43 (Y): H 7.820 7.820 8.072 -0.252 RESID 44 (D): N 122.410 122.410 119.685 2.725 RESID 44 (D): HA 4.600 4.600 4.367 0.233 RESID 44 (D): CA 57.830 57.830 57.594 0.236 RESID 44 (D): CB 41.030 41.030 40.170 0.860 RESID 44 (D): H 8.540 8.540 7.930 0.610 RESID 45 (F): N 126.210 126.210 119.229 6.981 RESID 45 (F): HA 3.910 3.910 4.079 -0.169 RESID 45 (F): CA 62.630 62.630 62.001 0.629 RESID 45 (F): CB 39.330 39.330 39.042 0.288 RESID 45 (F): H 8.320 8.320 7.526 0.794 RESID 46 (A): N 119.110 119.110 119.509 -0.399 RESID 46 (A): HA 4.520 4.520 4.348 0.172 RESID 46 (A): CA 54.230 54.230 53.713 0.517 RESID 46 (A): CB 18.730 18.730 18.827 -0.097 RESID 46 (A): H 7.740 7.740 7.747 -0.007 RESID 47 (R): N 124.010 124.010 117.534 6.476 RESID 47 (R): HA 4.050 4.050 4.320 -0.270 RESID 47 (R): CA 59.630 59.630 57.021 2.609 RESID 47 (R): CB 30.430 30.430 30.377 0.053 RESID 47 (R): H 8.500 8.500 8.187 0.313 RESID 48 (R): N 119.110 119.110 118.723 0.387 RESID 48 (R): HA 4.010 4.010 4.534 -0.524 RESID 48 (R): CA 57.130 57.130 54.669 2.461 RESID 48 (R): CB 31.130 31.130 31.986 -0.856 RESID 48 (R): H 7.940 7.940 7.749 0.191 RESID 49 (D): N 120.910 120.910 120.763 0.147 RESID 49 (D): HA 4.420 4.420 4.766 -0.346 RESID 49 (D): CA 54.530 54.530 54.224 0.306 RESID 49 (D): CB 39.930 39.930 40.304 -0.374 RESID 49 (D): H 7.950 7.950 8.548 -0.598 RESID 50 (L): N 118.410 118.410 121.191 -2.781 RESID 50 (L): HA 4.150 4.150 4.737 -0.587 RESID 50 (L): CA 54.230 54.230 53.121 1.109 RESID 50 (L): CB 41.130 41.130 45.111 -3.981 RESID 50 (L): H 6.640 6.640 7.475 -0.835 RESID 51 (C): N 117.410 117.410 117.392 0.018 RESID 51 (C): HA 4.930 4.930 4.840 0.090 RESID 51 (C): CA 58.930 58.930 56.251 2.679 RESID 51 (C): CB 28.630 28.630 31.067 -2.437 RESID 51 (C): H 8.030 8.030 8.256 -0.226 RESID 52 (I): N 125.110 125.110 122.388 2.722 RESID 52 (I): HA 4.010 4.010 4.420 -0.410 RESID 52 (I): CA 59.630 59.630 61.855 -2.225 RESID 52 (I): CB 37.330 37.330 39.265 -1.935 RESID 52 (I): H 8.500 8.500 8.927 -0.427 RESID 53 (V): N 127.010 127.010 121.297 5.713 RESID 53 (V): HA 4.370 4.370 4.617 -0.247 RESID 53 (V): CA 60.630 60.630 60.119 0.511 RESID 53 (V): CB 34.230 34.230 32.620 1.609 RESID 53 (V): H 8.130 8.130 8.113 0.017 RESID 54 (Y): N 124.910 124.910 126.376 -1.466 RESID 54 (Y): HA 5.400 5.400 5.274 0.126 RESID 54 (Y): CA 57.330 57.330 57.777 -0.447 RESID 54 (Y): CB 41.030 41.030 39.491 1.539 RESID 54 (Y): H 8.700 8.700 8.694 0.006 RESID 55 (R): N 123.810 123.810 124.959 -1.149 RESID 55 (R): HA 4.640 4.640 4.333 0.307 RESID 55 (R): CA 55.430 55.430 55.552 -0.122 RESID 55 (R): CB 32.830 32.830 29.515 3.315 RESID 55 (R): H 8.870 8.870 8.455 0.415 RESID 56 (D): N 129.110 129.110 124.299 4.811 RESID 56 (D): HA 4.310 4.310 4.267 0.043 RESID 56 (D): CA 55.830 55.830 57.264 -1.435 RESID 56 (D): CB 40.130 40.130 40.057 0.073 RESID 56 (D): H 9.620 9.620 8.763 0.857 RESID 57 (G): N 104.510 104.510 105.431 -0.921 RESID 57 (G): CA 45.630 45.630 45.161 0.469 RESID 57 (G): H 8.720 8.720 8.303 0.417 RESID 58 (N): N 122.210 122.210 119.873 2.337 RESID 58 (N): HA 5.400 5.400 5.269 0.131 RESID 58 (N): CA 50.330 50.330 50.839 -0.509 RESID 58 (N): CB 40.430 40.430 41.037 -0.607 RESID 58 (N): H 8.120 8.120 8.038 0.082 RESID 59 (P): HA 3.790 3.790 3.547 0.243 RESID 59 (P): CA 62.030 62.030 62.660 -0.630 RESID 59 (P): CB 33.530 33.530 31.297 2.233 RESID 60 (Y): N 119.810 119.810 122.649 -2.839 RESID 60 (Y): HA 4.360 4.360 4.524 -0.164 RESID 60 (Y): CA 58.230 58.230 56.599 1.631 RESID 60 (Y): CB 43.430 43.430 42.713 0.717 RESID 60 (Y): H 8.590 8.590 7.649 0.941 RESID 61 (A): N 123.810 123.810 121.898 1.912 RESID 61 (A): HA 4.420 4.420 4.066 0.354 RESID 61 (A): CA 49.330 49.330 49.466 -0.136 RESID 61 (A): CB 20.330 20.330 20.294 0.036 RESID 61 (A): H 8.010 8.010 8.769 -0.759 RESID 62 (V): N 120.510 120.510 117.101 3.409 RESID 62 (V): HA 5.500 5.500 4.313 1.187 RESID 62 (V): CA 61.230 61.230 61.276 -0.046 RESID 62 (V): CB 36.330 36.330 33.837 2.493 RESID 62 (V): H 6.380 6.380 8.326 -1.946 RESID 63 (C): N 130.310 130.310 125.821 4.489 RESID 63 (C): HA 4.560 4.560 4.421 0.139 RESID 63 (C): CA 58.430 58.430 58.668 -0.238 RESID 63 (C): CB 31.130 31.130 28.836 2.294 RESID 63 (C): H 9.430 9.430 8.182 1.248 RESID 64 (D): N 121.110 121.110 120.708 0.402 RESID 64 (D): HA 4.410 4.410 4.218 0.192 RESID 64 (D): CA 58.230 58.230 58.226 0.004 RESID 64 (D): CB 42.330 42.330 40.949 1.381 RESID 64 (D): H 9.120 9.120 8.789 0.331 RESID 65 (K): N 122.110 122.110 118.749 3.361 RESID 65 (K): HA 4.010 4.010 3.834 0.176 RESID 65 (K): CA 60.130 60.130 58.499 1.631 RESID 65 (K): CB 32.830 32.830 31.841 0.989 RESID 65 (K): H 8.330 8.330 7.814 0.516 RESID 66 (C): N 125.610 125.610 118.619 6.991 RESID 66 (C): HA 4.110 4.110 4.384 -0.274 RESID 66 (C): CA 63.530 63.530 62.471 1.059 RESID 66 (C): CB 30.730 30.730 26.756 3.974 RESID 66 (C): H 8.700 8.700 7.487 1.213 RESID 67 (L): N 125.310 125.310 120.507 4.803 RESID 67 (L): HA 4.000 4.000 4.143 -0.143 RESID 67 (L): CA 58.530 58.530 57.609 0.921 RESID 67 (L): CB 42.130 42.130 41.463 0.667 RESID 67 (L): H 8.470 8.470 8.656 -0.186 RESID 68 (K): N 119.010 119.010 118.561 0.449 RESID 68 (K): HA 3.980 3.980 4.053 -0.073 RESID 68 (K): CA 58.830 58.830 58.237 0.593 RESID 68 (K): CB 32.130 32.130 32.441 -0.310 RESID 68 (K): H 7.810 7.810 7.326 0.484 RESID 69 (F): N 121.710 121.710 117.577 4.133 RESID 69 (F): HA 4.280 4.280 4.134 0.146 RESID 69 (F): CA 59.930 59.930 58.539 1.391 RESID 69 (F): CB 39.430 39.430 38.714 0.716 RESID 69 (F): H 7.810 7.810 7.100 0.710 RESID 70 (Y): N 120.110 120.110 119.168 0.942 RESID 70 (Y): HA 4.320 4.320 4.706 -0.386 RESID 70 (Y): CA 60.330 60.330 57.528 2.802 RESID 70 (Y): CB 40.430 40.430 36.395 4.035 RESID 70 (Y): H 8.280 8.280 8.742 -0.462 RESID 71 (S): N 117.210 117.210 118.086 -0.876 RESID 71 (S): HA 4.320 4.320 4.634 -0.314 RESID 71 (S): CA 60.130 60.130 59.175 0.955 RESID 71 (S): CB 63.630 63.630 63.931 -0.301 RESID 71 (S): H 7.870 7.870 8.301 -0.431 RESID 72 (K): N 122.810 122.810 122.412 0.398 RESID 72 (K): HA 4.270 4.270 4.255 0.015 RESID 72 (K): CA 56.930 56.930 57.659 -0.729 RESID 72 (K): CB 32.630 32.630 32.389 0.241 RESID 72 (K): H 7.800 7.800 8.163 -0.363 RESID 73 (I): N 121.610 121.610 117.697 3.913 RESID 73 (I): HA 4.110 4.110 3.861 0.249 RESID 73 (I): CA 61.830 61.830 63.005 -1.175 RESID 73 (I): CB 38.630 38.630 38.367 0.263 RESID 73 (I): H 7.750 7.750 8.296 -0.546 RESID 74 (S): N 120.410 120.410 116.151 4.259 RESID 74 (S): HA 4.300 4.300 4.317 -0.017 RESID 74 (S): CA 59.330 59.330 59.598 -0.268 RESID 74 (S): CB 63.830 63.830 63.071 0.759 RESID 74 (S): H 8.130 8.130 7.926 0.204 RESID 75 (E): N 123.810 123.810 122.030 1.780 RESID 75 (E): HA 4.190 4.190 4.105 0.085 RESID 75 (E): CA 57.330 57.330 57.148 0.182 RESID 75 (E): CB 30.130 30.130 27.641 2.489 RESID 75 (E): H 8.270 8.270 8.881 -0.611 RESID 76 (Y): N 122.410 122.410 122.169 0.241 RESID 76 (Y): HA 4.460 4.460 4.578 -0.118 RESID 76 (Y): CA 58.130 58.130 57.330 0.801 RESID 76 (Y): CB 38.630 38.630 38.587 0.043 RESID 76 (Y): H 7.980 7.980 7.898 0.082 RESID 77 (R): N 124.710 124.710 126.360 -1.650 RESID 77 (R): HA 4.200 4.200 4.553 -0.353 RESID 77 (R): CA 56.030 56.030 56.313 -0.283 RESID 77 (R): CB 31.030 31.030 30.638 0.392 RESID 77 (R): H 7.880 7.880 9.085 -1.205 RESID 78 (H): N 122.110 122.110 118.868 3.242 RESID 78 (H): HA 4.510 4.510 4.523 -0.013 RESID 78 (H): CA 56.330 56.330 56.129 0.201 RESID 78 (H): CB 30.830 30.830 29.880 0.950 RESID 78 (H): H 8.120 8.120 8.124 -0.004 RESID 79 (Y): N 123.610 123.610 116.596 7.014 RESID 79 (Y): HA 4.590 4.590 4.285 0.305 RESID 79 (Y): CA 57.830 57.830 58.127 -0.297 RESID 79 (Y): CB 39.130 39.130 37.549 1.581 RESID 79 (Y): H 7.970 7.970 7.745 0.225 N HA C CA CB H RESID 1 (M): -0.365 -0.337 ----- 1.870 -0.429 0.177 RESID 2 (F): -2.786 0.108 ----- -0.786 0.301 -0.288 RESID 3 (Q): -2.017 -0.291 ----- 2.208 -2.314 -0.008 RESID 4 (D): 0.430 0.177 ----- -2.078 0.289 -0.179 RESID 5 (P): ----- -0.438 ----- 0.776 0.111 ----- RESID 6 (Q): -1.289 -0.234 ----- 1.150 2.361 0.845 RESID 7 (E): -0.071 0.145 ----- -0.629 0.662 -0.259 RESID 8 (R): 8.633 0.687 ----- -1.376 1.393 -0.488 RESID 9 (P): ----- -0.184 ----- 1.273 -0.224 ----- RESID 10 (R): 6.617 -0.057 ----- 1.276 1.161 -0.082 RESID 11 (K): -0.588 0.328 ----- -1.058 0.695 0.185 RESID 12 (L): -0.765 -0.009 ----- 0.452 0.571 1.056 RESID 13 (P): ----- -0.048 ----- 1.737 -0.390 ----- RESID 14 (Q): -0.415 0.060 ----- 0.088 0.280 -1.230 RESID 15 (L): 2.801 -0.100 ----- 0.487 0.320 -0.277 RESID 16 (C): 0.207 -0.286 ----- 0.677 0.133 -0.160 RESID 17 (T): 2.649 -0.045 ----- -0.270 0.322 -0.066 RESID 18 (E): 4.776 -0.180 ----- 0.990 0.195 0.334 RESID 19 (L): 1.103 0.235 ----- -0.818 0.375 -0.065 RESID 20 (Q): 3.904 -0.092 ----- -0.312 -0.301 0.121 RESID 21 (T): 4.017 0.319 ----- -1.474 -0.323 0.010 RESID 22 (T): -1.196 0.230 ----- -0.589 3.063 0.771 RESID 23 (I): 3.496 0.038 ----- -0.436 0.641 0.891 RESID 24 (H): 5.694 -0.302 ----- 1.377 1.824 -0.481 RESID 25 (D): -1.507 0.098 ----- 0.121 1.211 -0.313 RESID 26 (I): 0.738 0.003 ----- 0.683 -0.806 0.069 RESID 27 (I): 2.623 0.244 ----- -1.098 1.121 -0.054 RESID 28 (L): -0.208 -0.036 ----- -0.805 3.389 0.230 RESID 29 (E): 0.312 -0.225 ----- 0.468 0.610 0.734 RESID 30 (C): 5.603 -0.949 ----- -0.280 4.650 -0.319 RESID 31 (V): 3.612 0.943 ----- -1.350 -0.086 0.927 RESID 32 (Y): 8.000 -0.026 ----- 0.857 2.069 1.267 RESID 33 (C): 3.709 0.202 ----- -0.009 3.168 0.441 RESID 34 (K): 5.205 0.123 ----- 0.453 -0.699 -0.185 RESID 35 (Q): 3.189 -0.055 ----- 0.356 0.067 0.303 RESID 36 (Q): 1.686 0.103 ----- 0.937 0.264 0.111 RESID 37 (L): 5.688 -0.001 ----- 1.215 -0.402 0.821 RESID 38 (L): 1.184 0.007 ----- -0.438 0.058 1.583 RESID 39 (R): 1.618 -0.184 ----- -1.843 -2.731 0.089 RESID 40 (R): -1.391 -0.177 ----- 0.119 0.154 0.094 RESID 41 (E): 1.556 -0.322 ----- 1.008 1.195 -1.118 RESID 42 (V): 4.671 -0.382 ----- 1.459 0.156 0.037 RESID 43 (Y): -0.527 0.258 ----- -1.966 -0.510 -0.252 RESID 44 (D): 2.725 0.233 ----- 0.236 0.860 0.610 RESID 45 (F): 6.981 -0.169 ----- 0.629 0.288 0.794 RESID 46 (A): -0.399 0.172 ----- 0.517 -0.097 -0.007 RESID 47 (R): 6.476 -0.270 ----- 2.609 0.053 0.313 RESID 48 (R): 0.387 -0.524 ----- 2.461 -0.856 0.191 RESID 49 (D): 0.147 -0.346 ----- 0.306 -0.374 -0.598 RESID 50 (L): -2.781 -0.587 ----- 1.109 -3.981 -0.835 RESID 51 (C): 0.018 0.090 ----- 2.679 -2.437 -0.226 RESID 52 (I): 2.722 -0.410 ----- -2.225 -1.935 -0.427 RESID 53 (V): 5.713 -0.247 ----- 0.511 1.609 0.017 RESID 54 (Y): -1.466 0.126 ----- -0.447 1.539 0.006 RESID 55 (R): -1.149 0.307 ----- -0.122 3.315 0.415 RESID 56 (D): 4.811 0.043 ----- -1.435 0.073 0.857 RESID 57 (G): -0.921 ----- ----- 0.469 ----- 0.417 RESID 58 (N): 2.337 0.131 ----- -0.509 -0.607 0.082 RESID 59 (P): ----- 0.243 ----- -0.630 2.233 ----- RESID 60 (Y): -2.839 -0.164 ----- 1.631 0.717 0.941 RESID 61 (A): 1.912 0.354 ----- -0.136 0.036 -0.759 RESID 62 (V): 3.409 1.187 ----- -0.046 2.493 -1.946 RESID 63 (C): 4.489 0.139 ----- -0.238 2.294 1.248 RESID 64 (D): 0.402 0.192 ----- 0.004 1.381 0.331 RESID 65 (K): 3.361 0.176 ----- 1.631 0.989 0.516 RESID 66 (C): 6.991 -0.274 ----- 1.059 3.974 1.213 RESID 67 (L): 4.803 -0.143 ----- 0.921 0.667 -0.186 RESID 68 (K): 0.449 -0.073 ----- 0.593 -0.310 0.484 RESID 69 (F): 4.133 0.146 ----- 1.391 0.716 0.710 RESID 70 (Y): 0.942 -0.386 ----- 2.802 4.035 -0.462 RESID 71 (S): -0.876 -0.314 ----- 0.955 -0.301 -0.431 RESID 72 (K): 0.398 0.015 ----- -0.729 0.241 -0.363 RESID 73 (I): 3.913 0.249 ----- -1.175 0.263 -0.546 RESID 74 (S): 4.259 -0.017 ----- -0.268 0.759 0.204 RESID 75 (E): 1.780 0.085 ----- 0.182 2.489 -0.611 RESID 76 (Y): 0.241 -0.118 ----- 0.801 0.043 0.082 RESID 77 (R): -1.650 -0.353 ----- -0.283 0.392 -1.205 RESID 78 (H): 3.242 -0.013 ----- 0.201 0.950 -0.004 RESID 79 (Y): 7.014 0.305 ----- -0.297 1.581 0.225 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 75 Average Difference: -2.034 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 81 Average Difference: 0.019 +/- 0.315 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: 1.132 ppm Count: 80 Average Difference: -0.250 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 79 Average Difference: -0.580 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 75 Average Difference: -0.084 +/- 0.626 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 3.729 0.561 RESID 0 (A): CA 52.530 52.530 53.191 -0.661 RESID 0 (A): CB 19.730 19.730 18.048 1.682 RESID 1 (M): N 122.210 122.210 120.273 1.937 RESID 1 (M): HA 4.300 4.300 4.540 -0.240 RESID 1 (M): CA 56.030 56.030 54.894 1.136 RESID 1 (M): CB 33.430 33.430 32.415 1.015 RESID 1 (M): H 8.370 8.370 7.473 0.897 RESID 2 (F): N 122.310 122.310 124.813 -2.503 RESID 2 (F): HA 4.630 4.630 4.691 -0.061 RESID 2 (F): CA 57.330 57.330 55.553 1.777 RESID 2 (F): CB 39.430 39.430 40.567 -1.137 RESID 2 (F): H 8.370 8.370 8.199 0.171 RESID 3 (Q): N 123.510 123.510 118.668 4.842 RESID 3 (Q): HA 4.180 4.180 4.569 -0.389 RESID 3 (Q): CA 56.130 56.130 54.224 1.906 RESID 3 (Q): CB 29.930 29.930 30.301 -0.371 RESID 3 (Q): H 8.260 8.260 8.324 -0.064 RESID 4 (D): N 125.010 125.010 118.272 6.738 RESID 4 (D): HA 4.790 4.790 4.801 -0.011 RESID 4 (D): CA 51.930 51.930 51.807 0.123 RESID 4 (D): CB 41.730 41.730 40.664 1.066 RESID 4 (D): H 8.420 8.420 8.438 -0.018 RESID 5 (P): HA 4.120 4.120 4.392 -0.272 RESID 5 (P): CA 64.030 64.030 64.084 -0.054 RESID 5 (P): CB 32.330 32.330 32.254 0.076 RESID 6 (Q): N 119.710 119.710 117.219 2.491 RESID 6 (Q): HA 4.160 4.160 4.389 -0.229 RESID 6 (Q): CA 56.630 56.630 55.195 1.435 RESID 6 (Q): CB 29.330 29.330 29.288 0.042 RESID 6 (Q): H 8.430 8.430 7.830 0.600 RESID 7 (E): N 122.110 122.110 120.810 1.300 RESID 7 (E): HA 4.200 4.200 4.184 0.016 RESID 7 (E): CA 56.030 56.030 57.289 -1.259 RESID 7 (E): CB 30.530 30.530 30.224 0.306 RESID 7 (E): H 7.940 7.940 8.545 -0.605 RESID 8 (R): N 123.410 123.410 119.381 4.029 RESID 8 (R): HA 4.400 4.400 4.789 -0.389 RESID 8 (R): CA 54.130 54.130 54.226 -0.096 RESID 8 (R): CB 29.330 29.330 29.649 -0.319 RESID 8 (R): H 7.660 7.660 7.952 -0.292 RESID 9 (P): HA 4.350 4.350 4.626 -0.276 RESID 9 (P): CA 63.530 63.530 62.386 1.143 RESID 9 (P): CB 32.630 32.630 33.191 -0.561 RESID 10 (R): N 123.810 123.810 117.162 6.648 RESID 10 (R): HA 4.670 4.670 4.773 -0.103 RESID 10 (R): CA 56.830 56.830 55.931 0.899 RESID 10 (R): CB 32.530 32.530 31.784 0.746 RESID 10 (R): H 8.710 8.710 8.789 -0.079 RESID 11 (K): N 118.410 118.410 119.802 -1.392 RESID 11 (K): HA 5.050 5.050 4.728 0.322 RESID 11 (K): CA 53.330 53.330 54.660 -1.330 RESID 11 (K): CB 35.430 35.430 34.198 1.232 RESID 11 (K): H 7.800 7.800 7.712 0.088 RESID 12 (L): N 125.010 125.010 127.151 -2.141 RESID 12 (L): HA 4.170 4.170 4.240 -0.070 RESID 12 (L): CA 59.730 59.730 59.564 0.166 RESID 12 (L): CB 40.530 40.530 39.791 0.739 RESID 12 (L): H 10.210 10.210 9.189 1.021 RESID 13 (P): HA 4.220 4.220 4.278 -0.058 RESID 13 (P): CA 67.230 67.230 65.648 1.581 RESID 13 (P): CB 30.730 30.730 31.077 -0.347 RESID 14 (Q): N 117.810 117.810 116.969 0.841 RESID 14 (Q): HA 4.190 4.190 4.168 0.022 RESID 14 (Q): CA 59.030 59.030 58.596 0.434 RESID 14 (Q): CB 28.630 28.630 28.302 0.328 RESID 14 (Q): H 7.110 7.110 8.363 -1.253 RESID 15 (L): N 124.710 124.710 122.591 2.119 RESID 15 (L): HA 4.010 4.010 4.232 -0.222 RESID 15 (L): CA 58.330 58.330 57.867 0.463 RESID 15 (L): CB 42.030 42.030 41.914 0.116 RESID 15 (L): H 8.010 8.010 7.980 0.030 RESID 16 (C): N 117.210 117.210 116.814 0.396 RESID 16 (C): HA 3.750 3.750 3.990 -0.240 RESID 16 (C): CA 64.730 64.730 64.035 0.695 RESID 16 (C): CB 26.230 26.230 26.148 0.082 RESID 16 (C): H 8.380 8.380 8.509 -0.129 RESID 17 (T): N 117.810 117.810 115.707 2.103 RESID 17 (T): HA 4.000 4.000 4.059 -0.059 RESID 17 (T): CA 66.830 66.830 66.903 -0.073 RESID 17 (T): CB 68.830 68.830 68.545 0.285 RESID 17 (T): H 7.720 7.720 7.693 0.027 RESID 18 (E): N 125.410 125.410 121.027 4.383 RESID 18 (E): HA 4.070 4.070 4.121 -0.051 RESID 18 (E): CA 59.730 59.730 58.879 0.851 RESID 18 (E): CB 29.730 29.730 29.653 0.077 RESID 18 (E): H 8.010 8.010 7.649 0.361 RESID 19 (L): N 118.810 118.810 116.685 2.125 RESID 19 (L): HA 4.300 4.300 4.364 -0.064 RESID 19 (L): CA 54.830 54.830 55.294 -0.464 RESID 19 (L): CB 42.330 42.330 41.756 0.574 RESID 19 (L): H 8.010 8.010 7.900 0.110 RESID 20 (Q): N 118.310 118.310 113.706 4.604 RESID 20 (Q): HA 3.950 3.950 4.071 -0.121 RESID 20 (Q): CA 56.730 56.730 56.978 -0.248 RESID 20 (Q): CB 26.130 26.130 26.432 -0.302 RESID 20 (Q): H 7.860 7.860 7.614 0.246 RESID 21 (T): N 115.910 115.910 112.201 3.709 RESID 21 (T): HA 4.950 4.950 4.541 0.409 RESID 21 (T): CA 58.530 58.530 60.117 -1.587 RESID 21 (T): CB 70.330 70.330 71.240 -0.910 RESID 21 (T): H 8.250 8.250 8.181 0.069 RESID 22 (T): N 112.810 112.810 114.242 -1.432 RESID 22 (T): HA 4.880 4.880 4.595 0.285 RESID 22 (T): CA 59.730 59.730 60.227 -0.497 RESID 22 (T): CB 74.130 74.130 71.338 2.792 RESID 22 (T): H 8.660 8.660 7.783 0.877 RESID 23 (I): N 123.710 123.710 120.096 3.614 RESID 23 (I): HA 3.780 3.780 3.692 0.088 RESID 23 (I): CA 63.430 63.430 64.031 -0.601 RESID 23 (I): CB 38.630 38.630 37.891 0.739 RESID 23 (I): H 9.060 9.060 8.113 0.947 RESID 24 (H): N 119.510 119.510 112.782 6.728 RESID 24 (H): HA 4.440 4.440 4.769 -0.329 RESID 24 (H): CA 57.030 57.030 55.129 1.901 RESID 24 (H): CB 30.830 30.830 28.924 1.906 RESID 24 (H): H 7.040 7.040 7.375 -0.335 RESID 25 (D): N 116.810 116.810 117.856 -1.046 RESID 25 (D): HA 4.760 4.760 4.658 0.102 RESID 25 (D): CA 54.430 54.430 54.238 0.192 RESID 25 (D): CB 44.330 44.330 43.431 0.899 RESID 25 (D): H 7.250 7.250 7.541 -0.291 RESID 26 (I): N 123.210 123.210 121.436 1.774 RESID 26 (I): HA 3.930 3.930 3.826 0.104 RESID 26 (I): CA 63.030 63.030 62.952 0.078 RESID 26 (I): CB 37.930 37.930 38.656 -0.726 RESID 26 (I): H 7.750 7.750 7.890 -0.140 RESID 27 (I): N 131.110 131.110 128.739 2.371 RESID 27 (I): HA 4.380 4.380 4.115 0.265 RESID 27 (I): CA 58.830 58.830 59.788 -0.957 RESID 27 (I): CB 37.630 37.630 36.513 1.117 RESID 27 (I): H 8.270 8.270 8.339 -0.069 RESID 28 (L): N 129.410 129.410 128.742 0.668 RESID 28 (L): HA 4.660 4.660 4.635 0.025 RESID 28 (L): CA 52.530 52.530 53.302 -0.772 RESID 28 (L): CB 48.330 48.330 45.538 2.792 RESID 28 (L): H 8.500 8.500 8.366 0.134 RESID 29 (E): N 121.910 121.910 121.148 0.762 RESID 29 (E): HA 4.680 4.680 4.776 -0.096 RESID 29 (E): CA 53.930 53.930 53.382 0.548 RESID 29 (E): CB 33.030 33.030 32.253 0.777 RESID 29 (E): H 8.860 8.860 8.285 0.575 RESID 30 (C): N 125.710 125.710 120.295 5.415 RESID 30 (C): HA 4.020 4.020 4.849 -0.829 RESID 30 (C): CA 58.230 58.230 59.379 -1.149 RESID 30 (C): CB 31.730 31.730 27.021 4.709 RESID 30 (C): H 8.270 8.270 8.479 -0.209 RESID 31 (V): N 132.310 132.310 128.092 4.218 RESID 31 (V): HA 3.100 3.100 3.123 -0.023 RESID 31 (V): CA 64.230 64.230 65.367 -1.137 RESID 31 (V): CB 31.630 31.630 31.924 -0.294 RESID 31 (V): H 8.860 8.860 8.024 0.836 RESID 32 (Y): N 124.310 124.310 113.584 10.726 RESID 32 (Y): HA 4.440 4.440 4.551 -0.111 RESID 32 (Y): CA 61.030 61.030 58.769 2.261 RESID 32 (Y): CB 40.130 40.130 38.895 1.235 RESID 32 (Y): H 8.590 8.590 7.153 1.437 RESID 33 (C): N 119.810 119.810 115.693 4.117 RESID 33 (C): HA 4.840 4.840 4.595 0.245 RESID 33 (C): CA 59.430 59.430 58.599 0.831 RESID 33 (C): CB 32.230 32.230 28.260 3.970 RESID 33 (C): H 8.070 8.070 7.647 0.423 RESID 34 (K): N 119.910 119.910 116.379 3.531 RESID 34 (K): HA 4.190 4.190 3.903 0.287 RESID 34 (K): CA 57.830 57.830 56.613 1.217 RESID 34 (K): CB 29.330 29.330 30.112 -0.782 RESID 34 (K): H 7.860 7.860 7.867 -0.007 RESID 35 (Q): N 120.710 120.710 117.694 3.016 RESID 35 (Q): HA 4.360 4.360 4.429 -0.069 RESID 35 (Q): CA 55.430 55.430 54.043 1.387 RESID 35 (Q): CB 29.630 29.630 29.925 -0.295 RESID 35 (Q): H 8.270 8.270 7.774 0.496 RESID 36 (Q): N 123.710 123.710 127.218 -3.508 RESID 36 (Q): HA 4.300 4.300 4.119 0.181 RESID 36 (Q): CA 56.730 56.730 56.843 -0.113 RESID 36 (Q): CB 29.330 29.330 28.822 0.508 RESID 36 (Q): H 8.640 8.640 8.702 -0.062 RESID 37 (L): N 131.310 131.310 127.633 3.677 RESID 37 (L): HA 4.110 4.110 4.152 -0.042 RESID 37 (L): CA 57.330 57.330 55.863 1.467 RESID 37 (L): CB 41.930 41.930 42.335 -0.405 RESID 37 (L): H 8.870 8.870 7.891 0.979 RESID 38 (L): N 126.310 126.310 124.596 1.714 RESID 38 (L): HA 4.310 4.310 4.316 -0.006 RESID 38 (L): CA 54.230 54.230 54.635 -0.404 RESID 38 (L): CB 43.130 43.130 43.105 0.025 RESID 38 (L): H 9.850 9.850 8.250 1.600 RESID 39 (R): N 127.110 127.110 125.453 1.657 RESID 39 (R): HA 3.520 3.520 3.776 -0.256 RESID 39 (R): CA 57.830 57.830 59.455 -1.625 RESID 39 (R): CB 26.930 26.930 29.875 -2.945 RESID 39 (R): H 8.970 8.970 8.919 0.051 RESID 40 (R): N 115.810 115.810 117.362 -1.552 RESID 40 (R): HA 4.080 4.080 4.316 -0.236 RESID 40 (R): CA 59.130 59.130 59.705 -0.575 RESID 40 (R): CB 29.330 29.330 29.718 -0.388 RESID 40 (R): H 8.610 8.610 8.485 0.125 RESID 41 (E): N 119.910 119.910 119.487 0.423 RESID 41 (E): HA 4.250 4.250 4.386 -0.136 RESID 41 (E): CA 59.030 59.030 58.756 0.274 RESID 41 (E): CB 30.330 30.330 28.726 1.604 RESID 41 (E): H 6.950 6.950 7.888 -0.938 RESID 42 (V): N 125.010 125.010 119.774 5.236 RESID 42 (V): HA 3.240 3.240 3.627 -0.387 RESID 42 (V): CA 67.630 67.630 65.439 2.191 RESID 42 (V): CB 31.330 31.330 30.953 0.377 RESID 42 (V): H 7.820 7.820 7.860 -0.040 RESID 43 (Y): N 118.410 118.410 118.804 -0.394 RESID 43 (Y): HA 4.430 4.430 4.160 0.270 RESID 43 (Y): CA 58.830 58.830 61.278 -2.448 RESID 43 (Y): CB 36.730 36.730 37.454 -0.724 RESID 43 (Y): H 7.820 7.820 7.831 -0.011 RESID 44 (D): N 122.410 122.410 120.261 2.149 RESID 44 (D): HA 4.600 4.600 4.309 0.291 RESID 44 (D): CA 57.830 57.830 58.188 -0.358 RESID 44 (D): CB 41.030 41.030 40.501 0.529 RESID 44 (D): H 8.540 8.540 8.046 0.494 RESID 45 (F): N 126.210 126.210 119.385 6.825 RESID 45 (F): HA 3.910 3.910 4.100 -0.190 RESID 45 (F): CA 62.630 62.630 61.853 0.777 RESID 45 (F): CB 39.330 39.330 39.094 0.236 RESID 45 (F): H 8.320 8.320 7.753 0.567 RESID 46 (A): N 119.110 119.110 118.816 0.294 RESID 46 (A): HA 4.520 4.520 4.339 0.181 RESID 46 (A): CA 54.230 54.230 53.550 0.680 RESID 46 (A): CB 18.730 18.730 18.823 -0.093 RESID 46 (A): H 7.740 7.740 7.714 0.026 RESID 47 (R): N 124.010 124.010 117.587 6.423 RESID 47 (R): HA 4.050 4.050 4.297 -0.247 RESID 47 (R): CA 59.630 59.630 57.187 2.443 RESID 47 (R): CB 30.430 30.430 30.336 0.094 RESID 47 (R): H 8.500 8.500 8.264 0.236 RESID 48 (R): N 119.110 119.110 118.879 0.231 RESID 48 (R): HA 4.010 4.010 4.512 -0.502 RESID 48 (R): CA 57.130 57.130 55.466 1.664 RESID 48 (R): CB 31.130 31.130 31.565 -0.435 RESID 48 (R): H 7.940 7.940 8.038 -0.098 RESID 49 (D): N 120.910 120.910 117.436 3.474 RESID 49 (D): HA 4.420 4.420 4.657 -0.237 RESID 49 (D): CA 54.530 54.530 53.173 1.357 RESID 49 (D): CB 39.930 39.930 40.877 -0.947 RESID 49 (D): H 7.950 7.950 8.302 -0.352 RESID 50 (L): N 118.410 118.410 121.093 -2.683 RESID 50 (L): HA 4.150 4.150 4.273 -0.123 RESID 50 (L): CA 54.230 54.230 55.663 -1.433 RESID 50 (L): CB 41.130 41.130 41.966 -0.836 RESID 50 (L): H 6.640 6.640 7.265 -0.625 RESID 51 (C): N 117.410 117.410 117.314 0.096 RESID 51 (C): HA 4.930 4.930 5.123 -0.193 RESID 51 (C): CA 58.930 58.930 56.025 2.905 RESID 51 (C): CB 28.630 28.630 30.469 -1.839 RESID 51 (C): H 8.030 8.030 7.835 0.195 RESID 52 (I): N 125.110 125.110 121.823 3.287 RESID 52 (I): HA 4.010 4.010 4.386 -0.376 RESID 52 (I): CA 59.630 59.630 61.744 -2.114 RESID 52 (I): CB 37.330 37.330 39.282 -1.952 RESID 52 (I): H 8.500 8.500 8.924 -0.424 RESID 53 (V): N 127.010 127.010 121.150 5.860 RESID 53 (V): HA 4.370 4.370 4.673 -0.303 RESID 53 (V): CA 60.630 60.630 60.682 -0.052 RESID 53 (V): CB 34.230 34.230 33.151 1.079 RESID 53 (V): H 8.130 8.130 8.069 0.061 RESID 54 (Y): N 124.910 124.910 126.184 -1.274 RESID 54 (Y): HA 5.400 5.400 5.331 0.069 RESID 54 (Y): CA 57.330 57.330 57.539 -0.209 RESID 54 (Y): CB 41.030 41.030 39.371 1.659 RESID 54 (Y): H 8.700 8.700 8.733 -0.033 RESID 55 (R): N 123.810 123.810 125.628 -1.818 RESID 55 (R): HA 4.640 4.640 4.421 0.219 RESID 55 (R): CA 55.430 55.430 55.799 -0.369 RESID 55 (R): CB 32.830 32.830 30.773 2.057 RESID 55 (R): H 8.870 8.870 8.383 0.487 RESID 56 (D): N 129.110 129.110 125.011 4.099 RESID 56 (D): HA 4.310 4.310 4.316 -0.006 RESID 56 (D): CA 55.830 55.830 56.546 -0.716 RESID 56 (D): CB 40.130 40.130 39.975 0.155 RESID 56 (D): H 9.620 9.620 9.140 0.480 RESID 57 (G): N 104.510 104.510 107.370 -2.860 RESID 57 (G): CA 45.630 45.630 45.149 0.481 RESID 57 (G): H 8.720 8.720 8.343 0.377 RESID 58 (N): N 122.210 122.210 119.747 2.463 RESID 58 (N): HA 5.400 5.400 5.345 0.055 RESID 58 (N): CA 50.330 50.330 50.647 -0.317 RESID 58 (N): CB 40.430 40.430 40.514 -0.084 RESID 58 (N): H 8.120 8.120 8.197 -0.077 RESID 59 (P): HA 3.790 3.790 3.723 0.067 RESID 59 (P): CA 62.030 62.030 62.423 -0.393 RESID 59 (P): CB 33.530 33.530 31.344 2.186 RESID 60 (Y): N 119.810 119.810 122.619 -2.809 RESID 60 (Y): HA 4.360 4.360 4.521 -0.161 RESID 60 (Y): CA 58.230 58.230 56.426 1.804 RESID 60 (Y): CB 43.430 43.430 42.508 0.922 RESID 60 (Y): H 8.590 8.590 7.680 0.910 RESID 61 (A): N 123.810 123.810 121.612 2.198 RESID 61 (A): HA 4.420 4.420 4.148 0.272 RESID 61 (A): CA 49.330 49.330 49.282 0.048 RESID 61 (A): CB 20.330 20.330 20.653 -0.323 RESID 61 (A): H 8.010 8.010 8.813 -0.803 RESID 62 (V): N 120.510 120.510 117.748 2.762 RESID 62 (V): HA 5.500 5.500 4.313 1.187 RESID 62 (V): CA 61.230 61.230 61.361 -0.131 RESID 62 (V): CB 36.330 36.330 33.422 2.908 RESID 62 (V): H 6.380 6.380 8.354 -1.974 RESID 63 (C): N 130.310 130.310 125.997 4.313 RESID 63 (C): HA 4.560 4.560 4.397 0.163 RESID 63 (C): CA 58.430 58.430 58.636 -0.206 RESID 63 (C): CB 31.130 31.130 28.940 2.190 RESID 63 (C): H 9.430 9.430 8.298 1.132 RESID 64 (D): N 121.110 121.110 121.130 -0.020 RESID 64 (D): HA 4.410 4.410 4.227 0.183 RESID 64 (D): CA 58.230 58.230 58.510 -0.279 RESID 64 (D): CB 42.330 42.330 40.760 1.570 RESID 64 (D): H 9.120 9.120 8.765 0.355 RESID 65 (K): N 122.110 122.110 119.292 2.818 RESID 65 (K): HA 4.010 4.010 3.810 0.200 RESID 65 (K): CA 60.130 60.130 58.778 1.353 RESID 65 (K): CB 32.830 32.830 32.190 0.640 RESID 65 (K): H 8.330 8.330 7.787 0.543 RESID 66 (C): N 125.610 125.610 118.932 6.678 RESID 66 (C): HA 4.110 4.110 4.360 -0.250 RESID 66 (C): CA 63.530 63.530 62.657 0.873 RESID 66 (C): CB 30.730 30.730 26.376 4.354 RESID 66 (C): H 8.700 8.700 7.547 1.153 RESID 67 (L): N 125.310 125.310 122.610 2.700 RESID 67 (L): HA 4.000 4.000 3.970 0.030 RESID 67 (L): CA 58.530 58.530 58.769 -0.239 RESID 67 (L): CB 42.130 42.130 41.953 0.177 RESID 67 (L): H 8.470 8.470 9.011 -0.541 RESID 68 (K): N 119.010 119.010 119.844 -0.834 RESID 68 (K): HA 3.980 3.980 4.070 -0.090 RESID 68 (K): CA 58.830 58.830 58.874 -0.044 RESID 68 (K): CB 32.130 32.130 31.828 0.301 RESID 68 (K): H 7.810 7.810 7.805 0.005 RESID 69 (F): N 121.710 121.710 118.795 2.915 RESID 69 (F): HA 4.280 4.280 4.197 0.083 RESID 69 (F): CA 59.930 59.930 59.614 0.316 RESID 69 (F): CB 39.430 39.430 38.610 0.820 RESID 69 (F): H 7.810 7.810 7.447 0.363 RESID 70 (Y): N 120.110 120.110 116.230 3.880 RESID 70 (Y): HA 4.320 4.320 4.669 -0.349 RESID 70 (Y): CA 60.330 60.330 57.752 2.578 RESID 70 (Y): CB 40.430 40.430 36.533 3.897 RESID 70 (Y): H 8.280 8.280 8.932 -0.652 RESID 71 (S): N 117.210 117.210 116.400 0.810 RESID 71 (S): HA 4.320 4.320 4.249 0.071 RESID 71 (S): CA 60.130 60.130 61.111 -0.981 RESID 71 (S): CB 63.630 63.630 63.060 0.570 RESID 71 (S): H 7.870 7.870 8.110 -0.240 RESID 72 (K): N 122.810 122.810 121.898 0.912 RESID 72 (K): HA 4.270 4.270 3.983 0.287 RESID 72 (K): CA 56.930 56.930 58.313 -1.383 RESID 72 (K): CB 32.630 32.630 32.179 0.451 RESID 72 (K): H 7.800 7.800 7.984 -0.184 RESID 73 (I): N 121.610 121.610 116.584 5.026 RESID 73 (I): HA 4.110 4.110 3.829 0.281 RESID 73 (I): CA 61.830 61.830 63.811 -1.981 RESID 73 (I): CB 38.630 38.630 38.458 0.173 RESID 73 (I): H 7.750 7.750 7.451 0.299 RESID 74 (S): N 120.410 120.410 111.374 9.036 RESID 74 (S): HA 4.300 4.300 3.935 0.365 RESID 74 (S): CA 59.330 59.330 61.611 -2.281 RESID 74 (S): CB 63.830 63.830 62.597 1.233 RESID 74 (S): H 8.130 8.130 8.140 -0.010 RESID 75 (E): N 123.810 123.810 121.942 1.868 RESID 75 (E): HA 4.190 4.190 4.669 -0.479 RESID 75 (E): CA 57.330 57.330 54.973 2.357 RESID 75 (E): CB 30.130 30.130 30.880 -0.750 RESID 75 (E): H 8.270 8.270 7.893 0.377 RESID 76 (Y): N 122.410 122.410 124.922 -2.512 RESID 76 (Y): HA 4.460 4.460 4.811 -0.351 RESID 76 (Y): CA 58.130 58.130 57.422 0.708 RESID 76 (Y): CB 38.630 38.630 40.084 -1.454 RESID 76 (Y): H 7.980 7.980 8.588 -0.608 RESID 77 (R): N 124.710 124.710 126.346 -1.636 RESID 77 (R): HA 4.200 4.200 4.490 -0.290 RESID 77 (R): CA 56.030 56.030 56.250 -0.220 RESID 77 (R): CB 31.030 31.030 30.223 0.807 RESID 77 (R): H 7.880 7.880 9.059 -1.179 RESID 78 (H): N 122.110 122.110 113.258 8.852 RESID 78 (H): HA 4.510 4.510 4.387 0.123 RESID 78 (H): CA 56.330 56.330 56.381 -0.051 RESID 78 (H): CB 30.830 30.830 27.305 3.525 RESID 78 (H): H 8.120 8.120 8.304 -0.184 RESID 79 (Y): N 123.610 123.610 121.926 1.684 RESID 79 (Y): HA 4.590 4.590 5.090 -0.500 RESID 79 (Y): CA 57.830 57.830 57.787 0.043 RESID 79 (Y): CB 39.130 39.130 39.657 -0.527 RESID 79 (Y): H 7.970 7.970 9.200 -1.230 N HA C CA CB H RESID 1 (M): 1.937 -0.240 ----- 1.136 1.015 0.897 RESID 2 (F): -2.503 -0.061 ----- 1.777 -1.137 0.171 RESID 3 (Q): 4.842 -0.389 ----- 1.906 -0.371 -0.064 RESID 4 (D): 6.738 -0.011 ----- 0.123 1.066 -0.018 RESID 5 (P): ----- -0.272 ----- -0.054 0.076 ----- RESID 6 (Q): 2.491 -0.229 ----- 1.435 0.042 0.600 RESID 7 (E): 1.300 0.016 ----- -1.259 0.306 -0.605 RESID 8 (R): 4.029 -0.389 ----- -0.096 -0.319 -0.292 RESID 9 (P): ----- -0.276 ----- 1.143 -0.561 ----- RESID 10 (R): 6.648 -0.103 ----- 0.899 0.746 -0.079 RESID 11 (K): -1.392 0.322 ----- -1.330 1.232 0.088 RESID 12 (L): -2.141 -0.070 ----- 0.166 0.739 1.021 RESID 13 (P): ----- -0.058 ----- 1.581 -0.347 ----- RESID 14 (Q): 0.841 0.022 ----- 0.434 0.328 -1.253 RESID 15 (L): 2.119 -0.222 ----- 0.463 0.116 0.030 RESID 16 (C): 0.396 -0.240 ----- 0.695 0.082 -0.129 RESID 17 (T): 2.103 -0.059 ----- -0.073 0.285 0.027 RESID 18 (E): 4.383 -0.051 ----- 0.851 0.077 0.361 RESID 19 (L): 2.125 -0.064 ----- -0.464 0.574 0.110 RESID 20 (Q): 4.604 -0.121 ----- -0.248 -0.302 0.246 RESID 21 (T): 3.709 0.409 ----- -1.587 -0.910 0.069 RESID 22 (T): -1.432 0.285 ----- -0.497 2.792 0.877 RESID 23 (I): 3.614 0.088 ----- -0.601 0.739 0.947 RESID 24 (H): 6.728 -0.329 ----- 1.901 1.906 -0.335 RESID 25 (D): -1.046 0.102 ----- 0.192 0.899 -0.291 RESID 26 (I): 1.774 0.104 ----- 0.078 -0.726 -0.140 RESID 27 (I): 2.371 0.265 ----- -0.957 1.117 -0.069 RESID 28 (L): 0.668 0.025 ----- -0.772 2.792 0.134 RESID 29 (E): 0.762 -0.096 ----- 0.548 0.777 0.575 RESID 30 (C): 5.415 -0.829 ----- -1.149 4.709 -0.209 RESID 31 (V): 4.218 -0.023 ----- -1.137 -0.294 0.836 RESID 32 (Y): 10.726 -0.111 ----- 2.261 1.235 1.437 RESID 33 (C): 4.117 0.245 ----- 0.831 3.970 0.423 RESID 34 (K): 3.531 0.287 ----- 1.217 -0.782 -0.007 RESID 35 (Q): 3.016 -0.069 ----- 1.387 -0.295 0.496 RESID 36 (Q): -3.508 0.181 ----- -0.113 0.508 -0.062 RESID 37 (L): 3.677 -0.042 ----- 1.467 -0.405 0.979 RESID 38 (L): 1.714 -0.006 ----- -0.404 0.025 1.600 RESID 39 (R): 1.657 -0.256 ----- -1.625 -2.945 0.051 RESID 40 (R): -1.552 -0.236 ----- -0.575 -0.388 0.125 RESID 41 (E): 0.423 -0.136 ----- 0.274 1.604 -0.938 RESID 42 (V): 5.236 -0.387 ----- 2.191 0.377 -0.040 RESID 43 (Y): -0.394 0.270 ----- -2.448 -0.724 -0.011 RESID 44 (D): 2.149 0.291 ----- -0.358 0.529 0.494 RESID 45 (F): 6.825 -0.190 ----- 0.777 0.236 0.567 RESID 46 (A): 0.294 0.181 ----- 0.680 -0.093 0.026 RESID 47 (R): 6.423 -0.247 ----- 2.443 0.094 0.236 RESID 48 (R): 0.231 -0.502 ----- 1.664 -0.435 -0.098 RESID 49 (D): 3.474 -0.237 ----- 1.357 -0.947 -0.352 RESID 50 (L): -2.683 -0.123 ----- -1.433 -0.836 -0.625 RESID 51 (C): 0.096 -0.193 ----- 2.905 -1.839 0.195 RESID 52 (I): 3.287 -0.376 ----- -2.114 -1.952 -0.424 RESID 53 (V): 5.860 -0.303 ----- -0.052 1.079 0.061 RESID 54 (Y): -1.274 0.069 ----- -0.209 1.659 -0.033 RESID 55 (R): -1.818 0.219 ----- -0.369 2.057 0.487 RESID 56 (D): 4.099 -0.006 ----- -0.716 0.155 0.480 RESID 57 (G): -2.860 ----- ----- 0.481 ----- 0.377 RESID 58 (N): 2.463 0.055 ----- -0.317 -0.084 -0.077 RESID 59 (P): ----- 0.067 ----- -0.393 2.186 ----- RESID 60 (Y): -2.809 -0.161 ----- 1.804 0.922 0.910 RESID 61 (A): 2.198 0.272 ----- 0.048 -0.323 -0.803 RESID 62 (V): 2.762 1.187 ----- -0.131 2.908 -1.974 RESID 63 (C): 4.313 0.163 ----- -0.206 2.190 1.132 RESID 64 (D): -0.020 0.183 ----- -0.279 1.570 0.355 RESID 65 (K): 2.818 0.200 ----- 1.353 0.640 0.543 RESID 66 (C): 6.678 -0.250 ----- 0.873 4.354 1.153 RESID 67 (L): 2.700 0.030 ----- -0.239 0.177 -0.541 RESID 68 (K): -0.834 -0.090 ----- -0.044 0.301 0.005 RESID 69 (F): 2.915 0.083 ----- 0.316 0.820 0.363 RESID 70 (Y): 3.880 -0.349 ----- 2.578 3.897 -0.652 RESID 71 (S): 0.810 0.071 ----- -0.981 0.570 -0.240 RESID 72 (K): 0.912 0.287 ----- -1.383 0.451 -0.184 RESID 73 (I): 5.026 0.281 ----- -1.981 0.173 0.299 RESID 74 (S): 9.036 0.365 ----- -2.281 1.233 -0.010 RESID 75 (E): 1.868 -0.479 ----- 2.357 -0.750 0.377 RESID 76 (Y): -2.512 -0.351 ----- 0.708 -1.454 -0.608 RESID 77 (R): -1.636 -0.290 ----- -0.220 0.807 -1.179 RESID 78 (H): 8.852 0.123 ----- -0.051 3.525 -0.184 RESID 79 (Y): 1.684 -0.500 ----- 0.043 -0.527 -1.230 DATA CS_STAT_INFO N RMS: 3.784 ppm Count: 75 Average Difference: -2.255 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 81 Average Difference: 0.041 +/- 0.290 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: 1.204 ppm Count: 80 Average Difference: -0.194 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 79 Average Difference: -0.565 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 75 Average Difference: -0.085 +/- 0.623 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.494 -0.204 RESID 0 (A): CA 52.530 52.530 52.033 0.497 RESID 0 (A): CB 19.730 19.730 19.228 0.502 RESID 1 (M): N 122.210 122.210 120.293 1.917 RESID 1 (M): HA 4.300 4.300 4.336 -0.036 RESID 1 (M): CA 56.030 56.030 56.135 -0.105 RESID 1 (M): CB 33.430 33.430 33.156 0.274 RESID 1 (M): H 8.370 8.370 8.467 -0.097 RESID 2 (F): N 122.310 122.310 121.110 1.200 RESID 2 (F): HA 4.630 4.630 4.701 -0.071 RESID 2 (F): CA 57.330 57.330 56.736 0.594 RESID 2 (F): CB 39.430 39.430 38.231 1.199 RESID 2 (F): H 8.370 8.370 8.835 -0.465 RESID 3 (Q): N 123.510 123.510 121.566 1.944 RESID 3 (Q): HA 4.180 4.180 4.674 -0.494 RESID 3 (Q): CA 56.130 56.130 53.569 2.561 RESID 3 (Q): CB 29.930 29.930 30.986 -1.056 RESID 3 (Q): H 8.260 8.260 7.583 0.677 RESID 4 (D): N 125.010 125.010 118.830 6.180 RESID 4 (D): HA 4.790 4.790 4.700 0.090 RESID 4 (D): CA 51.930 51.930 51.020 0.910 RESID 4 (D): CB 41.730 41.730 42.136 -0.406 RESID 4 (D): H 8.420 8.420 8.459 -0.039 RESID 5 (P): HA 4.120 4.120 4.324 -0.204 RESID 5 (P): CA 64.030 64.030 64.292 -0.262 RESID 5 (P): CB 32.330 32.330 32.047 0.283 RESID 6 (Q): N 119.710 119.710 119.205 0.505 RESID 6 (Q): HA 4.160 4.160 4.253 -0.093 RESID 6 (Q): CA 56.630 56.630 54.413 2.217 RESID 6 (Q): CB 29.330 29.330 25.608 3.722 RESID 6 (Q): H 8.430 8.430 8.563 -0.133 RESID 7 (E): N 122.110 122.110 122.013 0.097 RESID 7 (E): HA 4.200 4.200 3.779 0.421 RESID 7 (E): CA 56.030 56.030 57.073 -1.043 RESID 7 (E): CB 30.530 30.530 29.530 1.000 RESID 7 (E): H 7.940 7.940 8.018 -0.078 RESID 8 (R): N 123.410 123.410 125.917 -2.507 RESID 8 (R): HA 4.400 4.400 4.124 0.276 RESID 8 (R): CA 54.130 54.130 54.411 -0.281 RESID 8 (R): CB 29.330 29.330 28.619 0.711 RESID 8 (R): H 7.660 7.660 7.694 -0.035 RESID 9 (P): HA 4.350 4.350 4.519 -0.169 RESID 9 (P): CA 63.530 63.530 62.495 1.035 RESID 9 (P): CB 32.630 32.630 32.491 0.139 RESID 10 (R): N 123.810 123.810 120.597 3.213 RESID 10 (R): HA 4.670 4.670 4.530 0.140 RESID 10 (R): CA 56.830 56.830 56.929 -0.099 RESID 10 (R): CB 32.530 32.530 30.554 1.976 RESID 10 (R): H 8.710 8.710 8.785 -0.075 RESID 11 (K): N 118.410 118.410 119.612 -1.202 RESID 11 (K): HA 5.050 5.050 4.728 0.322 RESID 11 (K): CA 53.330 53.330 54.700 -1.370 RESID 11 (K): CB 35.430 35.430 34.020 1.410 RESID 11 (K): H 7.800 7.800 8.051 -0.251 RESID 12 (L): N 125.010 125.010 127.663 -2.653 RESID 12 (L): HA 4.170 4.170 4.198 -0.028 RESID 12 (L): CA 59.730 59.730 59.650 0.080 RESID 12 (L): CB 40.530 40.530 39.809 0.722 RESID 12 (L): H 10.210 10.210 9.251 0.959 RESID 13 (P): HA 4.220 4.220 4.243 -0.023 RESID 13 (P): CA 67.230 67.230 65.708 1.522 RESID 13 (P): CB 30.730 30.730 31.046 -0.316 RESID 14 (Q): N 117.810 117.810 117.568 0.242 RESID 14 (Q): HA 4.190 4.190 4.148 0.042 RESID 14 (Q): CA 59.030 59.030 59.136 -0.106 RESID 14 (Q): CB 28.630 28.630 28.287 0.343 RESID 14 (Q): H 7.110 7.110 8.341 -1.231 RESID 15 (L): N 124.710 124.710 122.538 2.172 RESID 15 (L): HA 4.010 4.010 4.169 -0.159 RESID 15 (L): CA 58.330 58.330 57.991 0.339 RESID 15 (L): CB 42.030 42.030 41.729 0.301 RESID 15 (L): H 8.010 8.010 8.275 -0.265 RESID 16 (C): N 117.210 117.210 117.183 0.027 RESID 16 (C): HA 3.750 3.750 3.958 -0.208 RESID 16 (C): CA 64.730 64.730 64.018 0.712 RESID 16 (C): CB 26.230 26.230 26.027 0.203 RESID 16 (C): H 8.380 8.380 8.736 -0.356 RESID 17 (T): N 117.810 117.810 116.182 1.628 RESID 17 (T): HA 4.000 4.000 4.018 -0.018 RESID 17 (T): CA 66.830 66.830 66.958 -0.128 RESID 17 (T): CB 68.830 68.830 68.467 0.363 RESID 17 (T): H 7.720 7.720 7.777 -0.057 RESID 18 (E): N 125.410 125.410 121.037 4.373 RESID 18 (E): HA 4.070 4.070 4.160 -0.090 RESID 18 (E): CA 59.730 59.730 58.825 0.905 RESID 18 (E): CB 29.730 29.730 29.438 0.292 RESID 18 (E): H 8.010 8.010 7.589 0.421 RESID 19 (L): N 118.810 118.810 118.487 0.323 RESID 19 (L): HA 4.300 4.300 4.357 -0.057 RESID 19 (L): CA 54.830 54.830 56.048 -1.218 RESID 19 (L): CB 42.330 42.330 41.871 0.459 RESID 19 (L): H 8.010 8.010 8.141 -0.131 RESID 20 (Q): N 118.310 118.310 113.824 4.486 RESID 20 (Q): HA 3.950 3.950 3.995 -0.045 RESID 20 (Q): CA 56.730 56.730 57.148 -0.417 RESID 20 (Q): CB 26.130 26.130 26.440 -0.310 RESID 20 (Q): H 7.860 7.860 7.697 0.163 RESID 21 (T): N 115.910 115.910 111.775 4.135 RESID 21 (T): HA 4.950 4.950 4.613 0.337 RESID 21 (T): CA 58.530 58.530 59.488 -0.958 RESID 21 (T): CB 70.330 70.330 70.189 0.141 RESID 21 (T): H 8.250 8.250 8.078 0.172 RESID 22 (T): N 112.810 112.810 113.644 -0.834 RESID 22 (T): HA 4.880 4.880 4.553 0.327 RESID 22 (T): CA 59.730 59.730 60.432 -0.702 RESID 22 (T): CB 74.130 74.130 71.107 3.023 RESID 22 (T): H 8.660 8.660 7.853 0.807 RESID 23 (I): N 123.710 123.710 120.091 3.619 RESID 23 (I): HA 3.780 3.780 3.694 0.086 RESID 23 (I): CA 63.430 63.430 63.618 -0.188 RESID 23 (I): CB 38.630 38.630 37.844 0.786 RESID 23 (I): H 9.060 9.060 8.133 0.927 RESID 24 (H): N 119.510 119.510 113.700 5.810 RESID 24 (H): HA 4.440 4.440 4.742 -0.302 RESID 24 (H): CA 57.030 57.030 55.633 1.397 RESID 24 (H): CB 30.830 30.830 29.162 1.668 RESID 24 (H): H 7.040 7.040 7.459 -0.419 RESID 25 (D): N 116.810 116.810 118.275 -1.465 RESID 25 (D): HA 4.760 4.760 4.626 0.134 RESID 25 (D): CA 54.430 54.430 54.283 0.147 RESID 25 (D): CB 44.330 44.330 43.074 1.256 RESID 25 (D): H 7.250 7.250 7.502 -0.252 RESID 26 (I): N 123.210 123.210 121.951 1.259 RESID 26 (I): HA 3.930 3.930 3.831 0.099 RESID 26 (I): CA 63.030 63.030 62.568 0.462 RESID 26 (I): CB 37.930 37.930 38.719 -0.789 RESID 26 (I): H 7.750 7.750 7.868 -0.118 RESID 27 (I): N 131.110 131.110 129.574 1.536 RESID 27 (I): HA 4.380 4.380 4.076 0.304 RESID 27 (I): CA 58.830 58.830 60.063 -1.233 RESID 27 (I): CB 37.630 37.630 36.997 0.633 RESID 27 (I): H 8.270 8.270 8.258 0.012 RESID 28 (L): N 129.410 129.410 130.479 -1.069 RESID 28 (L): HA 4.660 4.660 4.592 0.068 RESID 28 (L): CA 52.530 52.530 53.257 -0.727 RESID 28 (L): CB 48.330 48.330 46.002 2.328 RESID 28 (L): H 8.500 8.500 8.475 0.025 RESID 29 (E): N 121.910 121.910 120.262 1.648 RESID 29 (E): HA 4.680 4.680 4.940 -0.260 RESID 29 (E): CA 53.930 53.930 53.230 0.701 RESID 29 (E): CB 33.030 33.030 32.667 0.363 RESID 29 (E): H 8.860 8.860 8.207 0.653 RESID 30 (C): N 125.710 125.710 118.609 7.101 RESID 30 (C): HA 4.020 4.020 4.754 -0.734 RESID 30 (C): CA 58.230 58.230 60.697 -2.467 RESID 30 (C): CB 31.730 31.730 26.442 5.288 RESID 30 (C): H 8.270 8.270 8.640 -0.370 RESID 31 (V): N 132.310 132.310 124.552 7.758 RESID 31 (V): HA 3.100 3.100 2.865 0.235 RESID 31 (V): CA 64.230 64.230 64.907 -0.677 RESID 31 (V): CB 31.630 31.630 31.756 -0.126 RESID 31 (V): H 8.860 8.860 7.591 1.269 RESID 32 (Y): N 124.310 124.310 116.546 7.764 RESID 32 (Y): HA 4.440 4.440 4.463 -0.023 RESID 32 (Y): CA 61.030 61.030 58.828 2.202 RESID 32 (Y): CB 40.130 40.130 38.702 1.428 RESID 32 (Y): H 8.590 8.590 7.329 1.261 RESID 33 (C): N 119.810 119.810 115.035 4.775 RESID 33 (C): HA 4.840 4.840 4.696 0.144 RESID 33 (C): CA 59.430 59.430 59.446 -0.015 RESID 33 (C): CB 32.230 32.230 28.393 3.837 RESID 33 (C): H 8.070 8.070 8.378 -0.308 RESID 34 (K): N 119.910 119.910 116.053 3.857 RESID 34 (K): HA 4.190 4.190 3.910 0.280 RESID 34 (K): CA 57.830 57.830 56.923 0.907 RESID 34 (K): CB 29.330 29.330 29.746 -0.416 RESID 34 (K): H 7.860 7.860 7.712 0.148 RESID 35 (Q): N 120.710 120.710 117.707 3.003 RESID 35 (Q): HA 4.360 4.360 4.475 -0.115 RESID 35 (Q): CA 55.430 55.430 54.110 1.320 RESID 35 (Q): CB 29.630 29.630 29.509 0.120 RESID 35 (Q): H 8.270 8.270 7.959 0.311 RESID 36 (Q): N 123.710 123.710 127.412 -3.702 RESID 36 (Q): HA 4.300 4.300 4.244 0.057 RESID 36 (Q): CA 56.730 56.730 56.246 0.484 RESID 36 (Q): CB 29.330 29.330 28.383 0.947 RESID 36 (Q): H 8.640 8.640 8.673 -0.033 RESID 37 (L): N 131.310 131.310 125.959 5.351 RESID 37 (L): HA 4.110 4.110 4.057 0.053 RESID 37 (L): CA 57.330 57.330 55.787 1.543 RESID 37 (L): CB 41.930 41.930 42.342 -0.412 RESID 37 (L): H 8.870 8.870 7.723 1.147 RESID 38 (L): N 126.310 126.310 124.940 1.370 RESID 38 (L): HA 4.310 4.310 4.255 0.055 RESID 38 (L): CA 54.230 54.230 55.139 -0.909 RESID 38 (L): CB 43.130 43.130 42.939 0.191 RESID 38 (L): H 9.850 9.850 8.548 1.302 RESID 39 (R): N 127.110 127.110 125.605 1.505 RESID 39 (R): HA 3.520 3.520 3.783 -0.263 RESID 39 (R): CA 57.830 57.830 59.717 -1.887 RESID 39 (R): CB 26.930 26.930 29.786 -2.856 RESID 39 (R): H 8.970 8.970 8.895 0.075 RESID 40 (R): N 115.810 115.810 117.537 -1.727 RESID 40 (R): HA 4.080 4.080 4.364 -0.284 RESID 40 (R): CA 59.130 59.130 58.905 0.225 RESID 40 (R): CB 29.330 29.330 29.067 0.263 RESID 40 (R): H 8.610 8.610 8.594 0.016 RESID 41 (E): N 119.910 119.910 119.505 0.405 RESID 41 (E): HA 4.250 4.250 4.517 -0.267 RESID 41 (E): CA 59.030 59.030 58.553 0.477 RESID 41 (E): CB 30.330 30.330 28.965 1.365 RESID 41 (E): H 6.950 6.950 7.846 -0.896 RESID 42 (V): N 125.010 125.010 120.220 4.790 RESID 42 (V): HA 3.240 3.240 3.608 -0.368 RESID 42 (V): CA 67.630 67.630 66.296 1.334 RESID 42 (V): CB 31.330 31.330 31.302 0.028 RESID 42 (V): H 7.820 7.820 8.022 -0.202 RESID 43 (Y): N 118.410 118.410 118.858 -0.448 RESID 43 (Y): HA 4.430 4.430 4.116 0.314 RESID 43 (Y): CA 58.830 58.830 61.735 -2.905 RESID 43 (Y): CB 36.730 36.730 37.637 -0.907 RESID 43 (Y): H 7.820 7.820 8.149 -0.329 RESID 44 (D): N 122.410 122.410 119.713 2.697 RESID 44 (D): HA 4.600 4.600 4.330 0.270 RESID 44 (D): CA 57.830 57.830 57.733 0.097 RESID 44 (D): CB 41.030 41.030 40.152 0.878 RESID 44 (D): H 8.540 8.540 8.164 0.376 RESID 45 (F): N 126.210 126.210 119.689 6.521 RESID 45 (F): HA 3.910 3.910 4.042 -0.132 RESID 45 (F): CA 62.630 62.630 62.093 0.537 RESID 45 (F): CB 39.330 39.330 39.038 0.292 RESID 45 (F): H 8.320 8.320 7.579 0.741 RESID 46 (A): N 119.110 119.110 119.286 -0.176 RESID 46 (A): HA 4.520 4.520 4.366 0.154 RESID 46 (A): CA 54.230 54.230 53.603 0.627 RESID 46 (A): CB 18.730 18.730 18.734 -0.004 RESID 46 (A): H 7.740 7.740 7.759 -0.019 RESID 47 (R): N 124.010 124.010 118.035 5.975 RESID 47 (R): HA 4.050 4.050 4.306 -0.256 RESID 47 (R): CA 59.630 59.630 57.559 2.071 RESID 47 (R): CB 30.430 30.430 30.446 -0.016 RESID 47 (R): H 8.500 8.500 8.219 0.281 RESID 48 (R): N 119.110 119.110 118.382 0.728 RESID 48 (R): HA 4.010 4.010 4.492 -0.482 RESID 48 (R): CA 57.130 57.130 55.030 2.100 RESID 48 (R): CB 31.130 31.130 31.530 -0.400 RESID 48 (R): H 7.940 7.940 7.932 0.008 RESID 49 (D): N 120.910 120.910 119.688 1.222 RESID 49 (D): HA 4.420 4.420 4.722 -0.302 RESID 49 (D): CA 54.530 54.530 53.654 0.876 RESID 49 (D): CB 39.930 39.930 40.583 -0.653 RESID 49 (D): H 7.950 7.950 8.307 -0.357 RESID 50 (L): N 118.410 118.410 122.870 -4.460 RESID 50 (L): HA 4.150 4.150 4.507 -0.357 RESID 50 (L): CA 54.230 54.230 53.575 0.655 RESID 50 (L): CB 41.130 41.130 43.118 -1.988 RESID 50 (L): H 6.640 6.640 7.662 -1.022 RESID 51 (C): N 117.410 117.410 116.699 0.711 RESID 51 (C): HA 4.930 4.930 5.341 -0.411 RESID 51 (C): CA 58.930 58.930 56.306 2.624 RESID 51 (C): CB 28.630 28.630 30.422 -1.792 RESID 51 (C): H 8.030 8.030 8.038 -0.008 RESID 52 (I): N 125.110 125.110 123.820 1.290 RESID 52 (I): HA 4.010 4.010 4.327 -0.317 RESID 52 (I): CA 59.630 59.630 61.788 -2.158 RESID 52 (I): CB 37.330 37.330 39.100 -1.770 RESID 52 (I): H 8.500 8.500 8.984 -0.484 RESID 53 (V): N 127.010 127.010 122.374 4.636 RESID 53 (V): HA 4.370 4.370 4.554 -0.184 RESID 53 (V): CA 60.630 60.630 60.102 0.528 RESID 53 (V): CB 34.230 34.230 32.587 1.643 RESID 53 (V): H 8.130 8.130 8.199 -0.069 RESID 54 (Y): N 124.910 124.910 127.184 -2.274 RESID 54 (Y): HA 5.400 5.400 5.290 0.110 RESID 54 (Y): CA 57.330 57.330 57.740 -0.410 RESID 54 (Y): CB 41.030 41.030 39.377 1.653 RESID 54 (Y): H 8.700 8.700 8.641 0.059 RESID 55 (R): N 123.810 123.810 124.983 -1.173 RESID 55 (R): HA 4.640 4.640 4.414 0.226 RESID 55 (R): CA 55.430 55.430 55.868 -0.438 RESID 55 (R): CB 32.830 32.830 30.354 2.476 RESID 55 (R): H 8.870 8.870 8.370 0.500 RESID 56 (D): N 129.110 129.110 124.027 5.083 RESID 56 (D): HA 4.310 4.310 4.321 -0.011 RESID 56 (D): CA 55.830 55.830 56.819 -0.989 RESID 56 (D): CB 40.130 40.130 40.239 -0.109 RESID 56 (D): H 9.620 9.620 8.916 0.704 RESID 57 (G): N 104.510 104.510 105.530 -1.020 RESID 57 (G): CA 45.630 45.630 45.301 0.329 RESID 57 (G): H 8.720 8.720 8.446 0.274 RESID 58 (N): N 122.210 122.210 120.174 2.036 RESID 58 (N): HA 5.400 5.400 5.591 -0.191 RESID 58 (N): CA 50.330 50.330 50.713 -0.383 RESID 58 (N): CB 40.430 40.430 40.232 0.198 RESID 58 (N): H 8.120 8.120 8.134 -0.014 RESID 59 (P): HA 3.790 3.790 3.532 0.258 RESID 59 (P): CA 62.030 62.030 62.273 -0.243 RESID 59 (P): CB 33.530 33.530 31.356 2.174 RESID 60 (Y): N 119.810 119.810 122.809 -2.999 RESID 60 (Y): HA 4.360 4.360 4.592 -0.232 RESID 60 (Y): CA 58.230 58.230 56.318 1.912 RESID 60 (Y): CB 43.430 43.430 42.447 0.983 RESID 60 (Y): H 8.590 8.590 7.624 0.966 RESID 61 (A): N 123.810 123.810 122.305 1.505 RESID 61 (A): HA 4.420 4.420 4.287 0.133 RESID 61 (A): CA 49.330 49.330 49.346 -0.016 RESID 61 (A): CB 20.330 20.330 20.762 -0.432 RESID 61 (A): H 8.010 8.010 8.889 -0.879 RESID 62 (V): N 120.510 120.510 117.846 2.664 RESID 62 (V): HA 5.500 5.500 4.273 1.227 RESID 62 (V): CA 61.230 61.230 61.044 0.186 RESID 62 (V): CB 36.330 36.330 33.442 2.888 RESID 62 (V): H 6.380 6.380 8.456 -2.076 RESID 63 (C): N 130.310 130.310 124.493 5.817 RESID 63 (C): HA 4.560 4.560 4.478 0.082 RESID 63 (C): CA 58.430 58.430 58.066 0.364 RESID 63 (C): CB 31.130 31.130 29.654 1.476 RESID 63 (C): H 9.430 9.430 8.241 1.189 RESID 64 (D): N 121.110 121.110 120.244 0.866 RESID 64 (D): HA 4.410 4.410 4.290 0.120 RESID 64 (D): CA 58.230 58.230 57.951 0.279 RESID 64 (D): CB 42.330 42.330 40.969 1.361 RESID 64 (D): H 9.120 9.120 8.804 0.316 RESID 65 (K): N 122.110 122.110 119.301 2.809 RESID 65 (K): HA 4.010 4.010 3.962 0.048 RESID 65 (K): CA 60.130 60.130 57.916 2.214 RESID 65 (K): CB 32.830 32.830 31.551 1.279 RESID 65 (K): H 8.330 8.330 7.545 0.785 RESID 66 (C): N 125.610 125.610 119.753 5.857 RESID 66 (C): HA 4.110 4.110 4.065 0.045 RESID 66 (C): CA 63.530 63.530 63.573 -0.043 RESID 66 (C): CB 30.730 30.730 26.173 4.557 RESID 66 (C): H 8.700 8.700 7.797 0.903 RESID 67 (L): N 125.310 125.310 120.160 5.150 RESID 67 (L): HA 4.000 4.000 4.026 -0.026 RESID 67 (L): CA 58.530 58.530 58.624 -0.094 RESID 67 (L): CB 42.130 42.130 41.909 0.221 RESID 67 (L): H 8.470 8.470 8.551 -0.081 RESID 68 (K): N 119.010 119.010 118.798 0.212 RESID 68 (K): HA 3.980 3.980 4.340 -0.360 RESID 68 (K): CA 58.830 58.830 58.401 0.429 RESID 68 (K): CB 32.130 32.130 31.985 0.145 RESID 68 (K): H 7.810 7.810 7.458 0.352 RESID 69 (F): N 121.710 121.710 120.621 1.089 RESID 69 (F): HA 4.280 4.280 4.198 0.082 RESID 69 (F): CA 59.930 59.930 59.174 0.756 RESID 69 (F): CB 39.430 39.430 38.741 0.689 RESID 69 (F): H 7.810 7.810 7.678 0.132 RESID 70 (Y): N 120.110 120.110 114.916 5.194 RESID 70 (Y): HA 4.320 4.320 4.680 -0.360 RESID 70 (Y): CA 60.330 60.330 57.465 2.865 RESID 70 (Y): CB 40.430 40.430 37.140 3.290 RESID 70 (Y): H 8.280 8.280 8.583 -0.303 RESID 71 (S): N 117.210 117.210 116.805 0.405 RESID 71 (S): HA 4.320 4.320 4.283 0.037 RESID 71 (S): CA 60.130 60.130 61.629 -1.499 RESID 71 (S): CB 63.630 63.630 63.238 0.392 RESID 71 (S): H 7.870 7.870 7.771 0.099 RESID 72 (K): N 122.810 122.810 120.416 2.394 RESID 72 (K): HA 4.270 4.270 4.388 -0.118 RESID 72 (K): CA 56.930 56.930 56.955 -0.025 RESID 72 (K): CB 32.630 32.630 32.958 -0.328 RESID 72 (K): H 7.800 7.800 8.457 -0.657 RESID 73 (I): N 121.610 121.610 117.730 3.880 RESID 73 (I): HA 4.110 4.110 4.312 -0.202 RESID 73 (I): CA 61.830 61.830 62.148 -0.318 RESID 73 (I): CB 38.630 38.630 35.676 2.954 RESID 73 (I): H 7.750 7.750 8.107 -0.357 RESID 74 (S): N 120.410 120.410 120.572 -0.162 RESID 74 (S): HA 4.300 4.300 4.685 -0.385 RESID 74 (S): CA 59.330 59.330 59.178 0.152 RESID 74 (S): CB 63.830 63.830 64.372 -0.542 RESID 74 (S): H 8.130 8.130 8.826 -0.696 RESID 75 (E): N 123.810 123.810 123.763 0.047 RESID 75 (E): HA 4.190 4.190 4.211 -0.021 RESID 75 (E): CA 57.330 57.330 57.621 -0.291 RESID 75 (E): CB 30.130 30.130 30.590 -0.460 RESID 75 (E): H 8.270 8.270 7.858 0.412 RESID 76 (Y): N 122.410 122.410 121.961 0.449 RESID 76 (Y): HA 4.460 4.460 4.248 0.212 RESID 76 (Y): CA 58.130 58.130 60.219 -2.089 RESID 76 (Y): CB 38.630 38.630 38.097 0.533 RESID 76 (Y): H 7.980 7.980 7.888 0.092 RESID 77 (R): N 124.710 124.710 124.082 0.628 RESID 77 (R): HA 4.200 4.200 4.331 -0.131 RESID 77 (R): CA 56.030 56.030 55.514 0.515 RESID 77 (R): CB 31.030 31.030 31.184 -0.154 RESID 77 (R): H 7.880 7.880 8.330 -0.450 RESID 78 (H): N 122.110 122.110 119.484 2.626 RESID 78 (H): HA 4.510 4.510 4.734 -0.224 RESID 78 (H): CA 56.330 56.330 55.630 0.700 RESID 78 (H): CB 30.830 30.830 30.651 0.179 RESID 78 (H): H 8.120 8.120 7.357 0.763 RESID 79 (Y): N 123.610 123.610 123.323 0.287 RESID 79 (Y): HA 4.590 4.590 4.496 0.094 RESID 79 (Y): CA 57.830 57.830 57.084 0.746 RESID 79 (Y): CB 39.130 39.130 40.275 -1.145 RESID 79 (Y): H 7.970 7.970 8.317 -0.347 N HA C CA CB H RESID 1 (M): 1.917 -0.036 ----- -0.105 0.274 -0.097 RESID 2 (F): 1.200 -0.071 ----- 0.594 1.199 -0.465 RESID 3 (Q): 1.944 -0.494 ----- 2.561 -1.056 0.677 RESID 4 (D): 6.180 0.090 ----- 0.910 -0.406 -0.039 RESID 5 (P): ----- -0.204 ----- -0.262 0.283 ----- RESID 6 (Q): 0.505 -0.093 ----- 2.217 3.722 -0.133 RESID 7 (E): 0.097 0.421 ----- -1.043 1.000 -0.078 RESID 8 (R): -2.507 0.276 ----- -0.281 0.711 -0.035 RESID 9 (P): ----- -0.169 ----- 1.035 0.139 ----- RESID 10 (R): 3.213 0.140 ----- -0.099 1.976 -0.075 RESID 11 (K): -1.202 0.322 ----- -1.370 1.410 -0.251 RESID 12 (L): -2.653 -0.028 ----- 0.080 0.722 0.959 RESID 13 (P): ----- -0.023 ----- 1.522 -0.316 ----- RESID 14 (Q): 0.242 0.042 ----- -0.106 0.343 -1.231 RESID 15 (L): 2.172 -0.159 ----- 0.339 0.301 -0.265 RESID 16 (C): 0.027 -0.208 ----- 0.712 0.203 -0.356 RESID 17 (T): 1.628 -0.018 ----- -0.128 0.363 -0.057 RESID 18 (E): 4.373 -0.090 ----- 0.905 0.292 0.421 RESID 19 (L): 0.323 -0.057 ----- -1.218 0.459 -0.131 RESID 20 (Q): 4.486 -0.045 ----- -0.417 -0.310 0.163 RESID 21 (T): 4.135 0.337 ----- -0.958 0.141 0.172 RESID 22 (T): -0.834 0.327 ----- -0.702 3.023 0.807 RESID 23 (I): 3.619 0.086 ----- -0.188 0.786 0.927 RESID 24 (H): 5.810 -0.302 ----- 1.397 1.668 -0.419 RESID 25 (D): -1.465 0.134 ----- 0.147 1.256 -0.252 RESID 26 (I): 1.259 0.099 ----- 0.462 -0.789 -0.118 RESID 27 (I): 1.536 0.304 ----- -1.233 0.633 0.012 RESID 28 (L): -1.069 0.068 ----- -0.727 2.328 0.025 RESID 29 (E): 1.648 -0.260 ----- 0.701 0.363 0.653 RESID 30 (C): 7.101 -0.734 ----- -2.467 5.288 -0.370 RESID 31 (V): 7.758 0.235 ----- -0.677 -0.126 1.269 RESID 32 (Y): 7.764 -0.023 ----- 2.202 1.428 1.261 RESID 33 (C): 4.775 0.144 ----- -0.015 3.837 -0.308 RESID 34 (K): 3.857 0.280 ----- 0.907 -0.416 0.148 RESID 35 (Q): 3.003 -0.115 ----- 1.320 0.120 0.311 RESID 36 (Q): -3.702 0.057 ----- 0.484 0.947 -0.033 RESID 37 (L): 5.351 0.053 ----- 1.543 -0.412 1.147 RESID 38 (L): 1.370 0.055 ----- -0.909 0.191 1.302 RESID 39 (R): 1.505 -0.263 ----- -1.887 -2.856 0.075 RESID 40 (R): -1.727 -0.284 ----- 0.225 0.263 0.016 RESID 41 (E): 0.405 -0.267 ----- 0.477 1.365 -0.896 RESID 42 (V): 4.790 -0.368 ----- 1.334 0.028 -0.202 RESID 43 (Y): -0.448 0.314 ----- -2.905 -0.907 -0.329 RESID 44 (D): 2.697 0.270 ----- 0.097 0.878 0.376 RESID 45 (F): 6.521 -0.132 ----- 0.537 0.292 0.741 RESID 46 (A): -0.176 0.154 ----- 0.627 -0.004 -0.019 RESID 47 (R): 5.975 -0.256 ----- 2.071 -0.016 0.281 RESID 48 (R): 0.728 -0.482 ----- 2.100 -0.400 0.008 RESID 49 (D): 1.222 -0.302 ----- 0.876 -0.653 -0.357 RESID 50 (L): -4.460 -0.357 ----- 0.655 -1.988 -1.022 RESID 51 (C): 0.711 -0.411 ----- 2.624 -1.792 -0.008 RESID 52 (I): 1.290 -0.317 ----- -2.158 -1.770 -0.484 RESID 53 (V): 4.636 -0.184 ----- 0.528 1.643 -0.069 RESID 54 (Y): -2.274 0.110 ----- -0.410 1.653 0.059 RESID 55 (R): -1.173 0.226 ----- -0.438 2.476 0.500 RESID 56 (D): 5.083 -0.011 ----- -0.989 -0.109 0.704 RESID 57 (G): -1.020 ----- ----- 0.329 ----- 0.274 RESID 58 (N): 2.036 -0.191 ----- -0.383 0.198 -0.014 RESID 59 (P): ----- 0.258 ----- -0.243 2.174 ----- RESID 60 (Y): -2.999 -0.232 ----- 1.912 0.983 0.966 RESID 61 (A): 1.505 0.133 ----- -0.016 -0.432 -0.879 RESID 62 (V): 2.664 1.227 ----- 0.186 2.888 -2.076 RESID 63 (C): 5.817 0.082 ----- 0.364 1.476 1.189 RESID 64 (D): 0.866 0.120 ----- 0.279 1.361 0.316 RESID 65 (K): 2.809 0.048 ----- 2.214 1.279 0.785 RESID 66 (C): 5.857 0.045 ----- -0.043 4.557 0.903 RESID 67 (L): 5.150 -0.026 ----- -0.094 0.221 -0.081 RESID 68 (K): 0.212 -0.360 ----- 0.429 0.145 0.352 RESID 69 (F): 1.089 0.082 ----- 0.756 0.689 0.132 RESID 70 (Y): 5.194 -0.360 ----- 2.865 3.290 -0.303 RESID 71 (S): 0.405 0.037 ----- -1.499 0.392 0.099 RESID 72 (K): 2.394 -0.118 ----- -0.025 -0.328 -0.657 RESID 73 (I): 3.880 -0.202 ----- -0.318 2.954 -0.357 RESID 74 (S): -0.162 -0.385 ----- 0.152 -0.542 -0.696 RESID 75 (E): 0.047 -0.021 ----- -0.291 -0.460 0.412 RESID 76 (Y): 0.449 0.212 ----- -2.089 0.533 0.092 RESID 77 (R): 0.628 -0.131 ----- 0.515 -0.154 -0.450 RESID 78 (H): 2.626 -0.224 ----- 0.700 0.179 0.763 RESID 79 (Y): 0.287 0.094 ----- 0.746 -1.145 -0.347 DATA CS_STAT_INFO N RMS: 3.329 ppm Count: 75 Average Difference: -1.852 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 81 Average Difference: 0.038 +/- 0.277 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: 1.173 ppm Count: 80 Average Difference: -0.218 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 79 Average Difference: -0.638 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 75 Average Difference: -0.071 +/- 0.608 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 3.904 0.386 RESID 0 (A): CA 52.530 52.530 53.895 -1.365 RESID 0 (A): CB 19.730 19.730 18.055 1.675 RESID 1 (M): N 122.210 122.210 119.474 2.736 RESID 1 (M): HA 4.300 4.300 5.025 -0.725 RESID 1 (M): CA 56.030 56.030 54.517 1.513 RESID 1 (M): CB 33.430 33.430 33.673 -0.243 RESID 1 (M): H 8.370 8.370 7.700 0.670 RESID 2 (F): N 122.310 122.310 127.907 -5.597 RESID 2 (F): HA 4.630 4.630 4.816 -0.186 RESID 2 (F): CA 57.330 57.330 55.194 2.135 RESID 2 (F): CB 39.430 39.430 40.674 -1.244 RESID 2 (F): H 8.370 8.370 8.569 -0.199 RESID 3 (Q): N 123.510 123.510 125.526 -2.016 RESID 3 (Q): HA 4.180 4.180 4.522 -0.342 RESID 3 (Q): CA 56.130 56.130 53.601 2.529 RESID 3 (Q): CB 29.930 29.930 30.846 -0.916 RESID 3 (Q): H 8.260 8.260 8.542 -0.282 RESID 4 (D): N 125.010 125.010 120.984 4.026 RESID 4 (D): HA 4.790 4.790 4.577 0.213 RESID 4 (D): CA 51.930 51.930 51.560 0.370 RESID 4 (D): CB 41.730 41.730 40.482 1.248 RESID 4 (D): H 8.420 8.420 8.154 0.266 RESID 5 (P): HA 4.120 4.120 4.218 -0.098 RESID 5 (P): CA 64.030 64.030 64.218 -0.188 RESID 5 (P): CB 32.330 32.330 31.854 0.476 RESID 6 (Q): N 119.710 119.710 118.182 1.528 RESID 6 (Q): HA 4.160 4.160 3.975 0.185 RESID 6 (Q): CA 56.630 56.630 55.422 1.208 RESID 6 (Q): CB 29.330 29.330 25.943 3.387 RESID 6 (Q): H 8.430 8.430 7.994 0.436 RESID 7 (E): N 122.110 122.110 120.247 1.863 RESID 7 (E): HA 4.200 4.200 3.726 0.474 RESID 7 (E): CA 56.030 56.030 58.069 -2.039 RESID 7 (E): CB 30.530 30.530 29.890 0.641 RESID 7 (E): H 7.940 7.940 8.351 -0.411 RESID 8 (R): N 123.410 123.410 114.635 8.775 RESID 8 (R): HA 4.400 4.400 4.130 0.270 RESID 8 (R): CA 54.130 54.130 55.805 -1.675 RESID 8 (R): CB 29.330 29.330 28.332 0.998 RESID 8 (R): H 7.660 7.660 7.457 0.203 RESID 9 (P): HA 4.350 4.350 4.564 -0.214 RESID 9 (P): CA 63.530 63.530 62.711 0.819 RESID 9 (P): CB 32.630 32.630 32.801 -0.171 RESID 10 (R): N 123.810 123.810 116.156 7.654 RESID 10 (R): HA 4.670 4.670 4.804 -0.134 RESID 10 (R): CA 56.830 56.830 55.771 1.059 RESID 10 (R): CB 32.530 32.530 31.647 0.883 RESID 10 (R): H 8.710 8.710 8.656 0.054 RESID 11 (K): N 118.410 118.410 119.173 -0.763 RESID 11 (K): HA 5.050 5.050 4.842 0.208 RESID 11 (K): CA 53.330 53.330 54.643 -1.313 RESID 11 (K): CB 35.430 35.430 35.296 0.134 RESID 11 (K): H 7.800 7.800 7.591 0.209 RESID 12 (L): N 125.010 125.010 125.819 -0.809 RESID 12 (L): HA 4.170 4.170 4.213 -0.043 RESID 12 (L): CA 59.730 59.730 59.609 0.121 RESID 12 (L): CB 40.530 40.530 39.854 0.676 RESID 12 (L): H 10.210 10.210 9.373 0.837 RESID 13 (P): HA 4.220 4.220 4.254 -0.034 RESID 13 (P): CA 67.230 67.230 65.785 1.445 RESID 13 (P): CB 30.730 30.730 30.971 -0.241 RESID 14 (Q): N 117.810 117.810 117.429 0.381 RESID 14 (Q): HA 4.190 4.190 4.134 0.056 RESID 14 (Q): CA 59.030 59.030 59.035 -0.005 RESID 14 (Q): CB 28.630 28.630 28.238 0.392 RESID 14 (Q): H 7.110 7.110 8.424 -1.313 RESID 15 (L): N 124.710 124.710 122.322 2.388 RESID 15 (L): HA 4.010 4.010 4.192 -0.182 RESID 15 (L): CA 58.330 58.330 57.883 0.447 RESID 15 (L): CB 42.030 42.030 41.726 0.304 RESID 15 (L): H 8.010 8.010 8.239 -0.229 RESID 16 (C): N 117.210 117.210 117.412 -0.202 RESID 16 (C): HA 3.750 3.750 3.958 -0.208 RESID 16 (C): CA 64.730 64.730 64.081 0.649 RESID 16 (C): CB 26.230 26.230 26.065 0.165 RESID 16 (C): H 8.380 8.380 8.304 0.076 RESID 17 (T): N 117.810 117.810 116.613 1.197 RESID 17 (T): HA 4.000 4.000 3.954 0.046 RESID 17 (T): CA 66.830 66.830 67.148 -0.318 RESID 17 (T): CB 68.830 68.830 68.608 0.222 RESID 17 (T): H 7.720 7.720 7.799 -0.079 RESID 18 (E): N 125.410 125.410 121.038 4.372 RESID 18 (E): HA 4.070 4.070 4.191 -0.121 RESID 18 (E): CA 59.730 59.730 59.008 0.722 RESID 18 (E): CB 29.730 29.730 29.679 0.051 RESID 18 (E): H 8.010 8.010 7.576 0.434 RESID 19 (L): N 118.810 118.810 116.349 2.461 RESID 19 (L): HA 4.300 4.300 4.174 0.126 RESID 19 (L): CA 54.830 54.830 55.196 -0.366 RESID 19 (L): CB 42.330 42.330 41.674 0.656 RESID 19 (L): H 8.010 8.010 8.018 -0.008 RESID 20 (Q): N 118.310 118.310 115.541 2.769 RESID 20 (Q): HA 3.950 3.950 4.025 -0.075 RESID 20 (Q): CA 56.730 56.730 57.127 -0.397 RESID 20 (Q): CB 26.130 26.130 26.282 -0.152 RESID 20 (Q): H 7.860 7.860 7.852 0.008 RESID 21 (T): N 115.910 115.910 111.695 4.215 RESID 21 (T): HA 4.950 4.950 4.614 0.336 RESID 21 (T): CA 58.530 58.530 59.679 -1.149 RESID 21 (T): CB 70.330 70.330 70.309 0.021 RESID 21 (T): H 8.250 8.250 8.225 0.025 RESID 22 (T): N 112.810 112.810 114.157 -1.347 RESID 22 (T): HA 4.880 4.880 4.614 0.266 RESID 22 (T): CA 59.730 59.730 59.905 -0.175 RESID 22 (T): CB 74.130 74.130 71.642 2.488 RESID 22 (T): H 8.660 8.660 7.844 0.816 RESID 23 (I): N 123.710 123.710 121.409 2.301 RESID 23 (I): HA 3.780 3.780 3.622 0.158 RESID 23 (I): CA 63.430 63.430 64.495 -1.065 RESID 23 (I): CB 38.630 38.630 37.607 1.023 RESID 23 (I): H 9.060 9.060 8.439 0.621 RESID 24 (H): N 119.510 119.510 114.999 4.511 RESID 24 (H): HA 4.440 4.440 4.829 -0.389 RESID 24 (H): CA 57.030 57.030 56.203 0.827 RESID 24 (H): CB 30.830 30.830 28.981 1.849 RESID 24 (H): H 7.040 7.040 7.546 -0.506 RESID 25 (D): N 116.810 116.810 117.700 -0.890 RESID 25 (D): HA 4.760 4.760 4.616 0.144 RESID 25 (D): CA 54.430 54.430 54.355 0.075 RESID 25 (D): CB 44.330 44.330 43.296 1.034 RESID 25 (D): H 7.250 7.250 7.556 -0.306 RESID 26 (I): N 123.210 123.210 122.344 0.866 RESID 26 (I): HA 3.930 3.930 3.863 0.067 RESID 26 (I): CA 63.030 63.030 62.432 0.598 RESID 26 (I): CB 37.930 37.930 38.722 -0.792 RESID 26 (I): H 7.750 7.750 7.911 -0.161 RESID 27 (I): N 131.110 131.110 128.690 2.420 RESID 27 (I): HA 4.380 4.380 4.176 0.204 RESID 27 (I): CA 58.830 58.830 59.872 -1.042 RESID 27 (I): CB 37.630 37.630 36.558 1.072 RESID 27 (I): H 8.270 8.270 8.408 -0.138 RESID 28 (L): N 129.410 129.410 129.471 -0.061 RESID 28 (L): HA 4.660 4.660 4.672 -0.012 RESID 28 (L): CA 52.530 52.530 53.390 -0.860 RESID 28 (L): CB 48.330 48.330 45.185 3.145 RESID 28 (L): H 8.500 8.500 8.483 0.017 RESID 29 (E): N 121.910 121.910 121.494 0.416 RESID 29 (E): HA 4.680 4.680 4.781 -0.101 RESID 29 (E): CA 53.930 53.930 53.389 0.541 RESID 29 (E): CB 33.030 33.030 32.337 0.694 RESID 29 (E): H 8.860 8.860 8.273 0.587 RESID 30 (C): N 125.710 125.710 120.050 5.660 RESID 30 (C): HA 4.020 4.020 4.921 -0.901 RESID 30 (C): CA 58.230 58.230 59.431 -1.201 RESID 30 (C): CB 31.730 31.730 27.199 4.531 RESID 30 (C): H 8.270 8.270 8.491 -0.221 RESID 31 (V): N 132.310 132.310 127.959 4.351 RESID 31 (V): HA 3.100 3.100 3.182 -0.082 RESID 31 (V): CA 64.230 64.230 65.521 -1.291 RESID 31 (V): CB 31.630 31.630 32.022 -0.392 RESID 31 (V): H 8.860 8.860 7.899 0.961 RESID 32 (Y): N 124.310 124.310 115.280 9.030 RESID 32 (Y): HA 4.440 4.440 4.650 -0.210 RESID 32 (Y): CA 61.030 61.030 59.353 1.677 RESID 32 (Y): CB 40.130 40.130 38.447 1.683 RESID 32 (Y): H 8.590 8.590 7.252 1.338 RESID 33 (C): N 119.810 119.810 114.795 5.015 RESID 33 (C): HA 4.840 4.840 4.647 0.193 RESID 33 (C): CA 59.430 59.430 58.352 1.078 RESID 33 (C): CB 32.230 32.230 27.813 4.417 RESID 33 (C): H 8.070 8.070 7.702 0.368 RESID 34 (K): N 119.910 119.910 115.614 4.296 RESID 34 (K): HA 4.190 4.190 3.960 0.230 RESID 34 (K): CA 57.830 57.830 57.301 0.529 RESID 34 (K): CB 29.330 29.330 30.405 -1.075 RESID 34 (K): H 7.860 7.860 7.878 -0.018 RESID 35 (Q): N 120.710 120.710 115.770 4.940 RESID 35 (Q): HA 4.360 4.360 4.359 0.001 RESID 35 (Q): CA 55.430 55.430 54.300 1.130 RESID 35 (Q): CB 29.630 29.630 29.564 0.065 RESID 35 (Q): H 8.270 8.270 7.674 0.596 RESID 36 (Q): N 123.710 123.710 122.002 1.708 RESID 36 (Q): HA 4.300 4.300 4.153 0.147 RESID 36 (Q): CA 56.730 56.730 56.500 0.230 RESID 36 (Q): CB 29.330 29.330 28.857 0.473 RESID 36 (Q): H 8.640 8.640 8.546 0.094 RESID 37 (L): N 131.310 131.310 127.392 3.918 RESID 37 (L): HA 4.110 4.110 4.139 -0.029 RESID 37 (L): CA 57.330 57.330 55.844 1.486 RESID 37 (L): CB 41.930 41.930 42.372 -0.442 RESID 37 (L): H 8.870 8.870 7.938 0.932 RESID 38 (L): N 126.310 126.310 123.522 2.788 RESID 38 (L): HA 4.310 4.310 4.273 0.037 RESID 38 (L): CA 54.230 54.230 54.805 -0.575 RESID 38 (L): CB 43.130 43.130 42.985 0.145 RESID 38 (L): H 9.850 9.850 8.198 1.652 RESID 39 (R): N 127.110 127.110 125.824 1.286 RESID 39 (R): HA 3.520 3.520 3.757 -0.237 RESID 39 (R): CA 57.830 57.830 59.186 -1.356 RESID 39 (R): CB 26.930 26.930 29.121 -2.191 RESID 39 (R): H 8.970 8.970 8.924 0.046 RESID 40 (R): N 115.810 115.810 117.236 -1.426 RESID 40 (R): HA 4.080 4.080 4.332 -0.252 RESID 40 (R): CA 59.130 59.130 59.086 0.044 RESID 40 (R): CB 29.330 29.330 29.209 0.121 RESID 40 (R): H 8.610 8.610 8.533 0.077 RESID 41 (E): N 119.910 119.910 119.818 0.092 RESID 41 (E): HA 4.250 4.250 4.503 -0.253 RESID 41 (E): CA 59.030 59.030 58.630 0.400 RESID 41 (E): CB 30.330 30.330 28.782 1.548 RESID 41 (E): H 6.950 6.950 7.834 -0.884 RESID 42 (V): N 125.010 125.010 120.161 4.849 RESID 42 (V): HA 3.240 3.240 3.601 -0.361 RESID 42 (V): CA 67.630 67.630 66.482 1.148 RESID 42 (V): CB 31.330 31.330 31.343 -0.013 RESID 42 (V): H 7.820 7.820 7.982 -0.162 RESID 43 (Y): N 118.410 118.410 118.457 -0.047 RESID 43 (Y): HA 4.430 4.430 4.159 0.271 RESID 43 (Y): CA 58.830 58.830 60.566 -1.736 RESID 43 (Y): CB 36.730 36.730 37.483 -0.753 RESID 43 (Y): H 7.820 7.820 7.766 0.054 RESID 44 (D): N 122.410 122.410 119.851 2.559 RESID 44 (D): HA 4.600 4.600 4.354 0.246 RESID 44 (D): CA 57.830 57.830 57.816 0.014 RESID 44 (D): CB 41.030 41.030 40.227 0.803 RESID 44 (D): H 8.540 8.540 8.004 0.536 RESID 45 (F): N 126.210 126.210 119.479 6.731 RESID 45 (F): HA 3.910 3.910 4.057 -0.147 RESID 45 (F): CA 62.630 62.630 62.208 0.422 RESID 45 (F): CB 39.330 39.330 38.992 0.338 RESID 45 (F): H 8.320 8.320 7.699 0.621 RESID 46 (A): N 119.110 119.110 119.103 0.007 RESID 46 (A): HA 4.520 4.520 4.399 0.121 RESID 46 (A): CA 54.230 54.230 53.542 0.688 RESID 46 (A): CB 18.730 18.730 18.780 -0.050 RESID 46 (A): H 7.740 7.740 7.712 0.028 RESID 47 (R): N 124.010 124.010 117.976 6.034 RESID 47 (R): HA 4.050 4.050 4.308 -0.258 RESID 47 (R): CA 59.630 59.630 57.490 2.140 RESID 47 (R): CB 30.430 30.430 30.402 0.028 RESID 47 (R): H 8.500 8.500 8.321 0.179 RESID 48 (R): N 119.110 119.110 117.515 1.595 RESID 48 (R): HA 4.010 4.010 4.566 -0.556 RESID 48 (R): CA 57.130 57.130 54.575 2.555 RESID 48 (R): CB 31.130 31.130 32.258 -1.128 RESID 48 (R): H 7.940 7.940 7.914 0.026 RESID 49 (D): N 120.910 120.910 119.835 1.075 RESID 49 (D): HA 4.420 4.420 4.808 -0.388 RESID 49 (D): CA 54.530 54.530 53.657 0.873 RESID 49 (D): CB 39.930 39.930 40.778 -0.848 RESID 49 (D): H 7.950 7.950 8.412 -0.462 RESID 50 (L): N 118.410 118.410 120.676 -2.266 RESID 50 (L): HA 4.150 4.150 4.235 -0.085 RESID 50 (L): CA 54.230 54.230 55.372 -1.142 RESID 50 (L): CB 41.130 41.130 42.271 -1.141 RESID 50 (L): H 6.640 6.640 7.410 -0.770 RESID 51 (C): N 117.410 117.410 117.601 -0.191 RESID 51 (C): HA 4.930 4.930 5.282 -0.352 RESID 51 (C): CA 58.930 58.930 55.272 3.658 RESID 51 (C): CB 28.630 28.630 30.455 -1.825 RESID 51 (C): H 8.030 8.030 8.122 -0.092 RESID 52 (I): N 125.110 125.110 123.193 1.917 RESID 52 (I): HA 4.010 4.010 4.445 -0.435 RESID 52 (I): CA 59.630 59.630 62.174 -2.544 RESID 52 (I): CB 37.330 37.330 38.851 -1.521 RESID 52 (I): H 8.500 8.500 9.024 -0.524 RESID 53 (V): N 127.010 127.010 122.117 4.893 RESID 53 (V): HA 4.370 4.370 4.670 -0.300 RESID 53 (V): CA 60.630 60.630 60.721 -0.091 RESID 53 (V): CB 34.230 34.230 32.827 1.403 RESID 53 (V): H 8.130 8.130 8.210 -0.080 RESID 54 (Y): N 124.910 124.910 126.827 -1.917 RESID 54 (Y): HA 5.400 5.400 5.342 0.058 RESID 54 (Y): CA 57.330 57.330 57.447 -0.117 RESID 54 (Y): CB 41.030 41.030 39.295 1.735 RESID 54 (Y): H 8.700 8.700 8.764 -0.064 RESID 55 (R): N 123.810 123.810 125.568 -1.758 RESID 55 (R): HA 4.640 4.640 4.434 0.206 RESID 55 (R): CA 55.430 55.430 56.116 -0.686 RESID 55 (R): CB 32.830 32.830 30.433 2.397 RESID 55 (R): H 8.870 8.870 8.528 0.342 RESID 56 (D): N 129.110 129.110 125.251 3.859 RESID 56 (D): HA 4.310 4.310 4.365 -0.055 RESID 56 (D): CA 55.830 55.830 56.545 -0.715 RESID 56 (D): CB 40.130 40.130 40.606 -0.476 RESID 56 (D): H 9.620 9.620 9.006 0.614 RESID 57 (G): N 104.510 104.510 107.659 -3.149 RESID 57 (G): CA 45.630 45.630 45.387 0.243 RESID 57 (G): H 8.720 8.720 8.581 0.139 RESID 58 (N): N 122.210 122.210 118.484 3.726 RESID 58 (N): HA 5.400 5.400 5.276 0.124 RESID 58 (N): CA 50.330 50.330 50.717 -0.387 RESID 58 (N): CB 40.430 40.430 41.540 -1.110 RESID 58 (N): H 8.120 8.120 7.936 0.184 RESID 59 (P): HA 3.790 3.790 3.698 0.092 RESID 59 (P): CA 62.030 62.030 62.379 -0.349 RESID 59 (P): CB 33.530 33.530 31.318 2.212 RESID 60 (Y): N 119.810 119.810 122.828 -3.018 RESID 60 (Y): HA 4.360 4.360 4.559 -0.199 RESID 60 (Y): CA 58.230 58.230 56.393 1.837 RESID 60 (Y): CB 43.430 43.430 42.458 0.972 RESID 60 (Y): H 8.590 8.590 7.706 0.884 RESID 61 (A): N 123.810 123.810 121.750 2.060 RESID 61 (A): HA 4.420 4.420 4.206 0.214 RESID 61 (A): CA 49.330 49.330 49.350 -0.020 RESID 61 (A): CB 20.330 20.330 20.699 -0.369 RESID 61 (A): H 8.010 8.010 8.892 -0.882 RESID 62 (V): N 120.510 120.510 117.994 2.516 RESID 62 (V): HA 5.500 5.500 4.303 1.197 RESID 62 (V): CA 61.230 61.230 61.304 -0.074 RESID 62 (V): CB 36.330 36.330 32.387 3.943 RESID 62 (V): H 6.380 6.380 8.480 -2.100 RESID 63 (C): N 130.310 130.310 125.782 4.528 RESID 63 (C): HA 4.560 4.560 4.399 0.161 RESID 63 (C): CA 58.430 58.430 58.438 -0.008 RESID 63 (C): CB 31.130 31.130 28.743 2.387 RESID 63 (C): H 9.430 9.430 8.117 1.313 RESID 64 (D): N 121.110 121.110 121.024 0.086 RESID 64 (D): HA 4.410 4.410 4.207 0.203 RESID 64 (D): CA 58.230 58.230 58.435 -0.206 RESID 64 (D): CB 42.330 42.330 40.971 1.359 RESID 64 (D): H 9.120 9.120 8.712 0.408 RESID 65 (K): N 122.110 122.110 118.990 3.120 RESID 65 (K): HA 4.010 4.010 3.814 0.196 RESID 65 (K): CA 60.130 60.130 58.872 1.258 RESID 65 (K): CB 32.830 32.830 32.301 0.529 RESID 65 (K): H 8.330 8.330 7.569 0.761 RESID 66 (C): N 125.610 125.610 118.557 7.053 RESID 66 (C): HA 4.110 4.110 3.981 0.129 RESID 66 (C): CA 63.530 63.530 62.171 1.359 RESID 66 (C): CB 30.730 30.730 26.319 4.411 RESID 66 (C): H 8.700 8.700 7.459 1.241 RESID 67 (L): N 125.310 125.310 121.690 3.620 RESID 67 (L): HA 4.000 4.000 4.001 -0.001 RESID 67 (L): CA 58.530 58.530 58.205 0.325 RESID 67 (L): CB 42.130 42.130 41.516 0.614 RESID 67 (L): H 8.470 8.470 8.834 -0.364 RESID 68 (K): N 119.010 119.010 117.647 1.363 RESID 68 (K): HA 3.980 3.980 4.165 -0.185 RESID 68 (K): CA 58.830 58.830 58.608 0.223 RESID 68 (K): CB 32.130 32.130 31.962 0.169 RESID 68 (K): H 7.810 7.810 7.626 0.184 RESID 69 (F): N 121.710 121.710 118.764 2.946 RESID 69 (F): HA 4.280 4.280 4.154 0.126 RESID 69 (F): CA 59.930 59.930 58.705 1.225 RESID 69 (F): CB 39.430 39.430 38.781 0.650 RESID 69 (F): H 7.810 7.810 7.224 0.586 RESID 70 (Y): N 120.110 120.110 117.859 2.251 RESID 70 (Y): HA 4.320 4.320 4.747 -0.427 RESID 70 (Y): CA 60.330 60.330 56.660 3.670 RESID 70 (Y): CB 40.430 40.430 36.394 4.036 RESID 70 (Y): H 8.280 8.280 8.429 -0.149 RESID 71 (S): N 117.210 117.210 117.472 -0.262 RESID 71 (S): HA 4.320 4.320 4.406 -0.086 RESID 71 (S): CA 60.130 60.130 59.392 0.738 RESID 71 (S): CB 63.630 63.630 63.770 -0.140 RESID 71 (S): H 7.870 7.870 8.113 -0.243 RESID 72 (K): N 122.810 122.810 121.385 1.425 RESID 72 (K): HA 4.270 4.270 4.163 0.107 RESID 72 (K): CA 56.930 56.930 57.557 -0.627 RESID 72 (K): CB 32.630 32.630 32.685 -0.055 RESID 72 (K): H 7.800 7.800 8.287 -0.487 RESID 73 (I): N 121.610 121.610 119.864 1.746 RESID 73 (I): HA 4.110 4.110 4.131 -0.021 RESID 73 (I): CA 61.830 61.830 61.791 0.039 RESID 73 (I): CB 38.630 38.630 37.386 1.244 RESID 73 (I): H 7.750 7.750 7.977 -0.227 RESID 74 (S): N 120.410 120.410 123.326 -2.916 RESID 74 (S): HA 4.300 4.300 4.627 -0.327 RESID 74 (S): CA 59.330 59.330 57.185 2.145 RESID 74 (S): CB 63.830 63.830 65.352 -1.522 RESID 74 (S): H 8.130 8.130 8.269 -0.139 RESID 75 (E): N 123.810 123.810 124.301 -0.491 RESID 75 (E): HA 4.190 4.190 4.073 0.117 RESID 75 (E): CA 57.330 57.330 57.493 -0.163 RESID 75 (E): CB 30.130 30.130 28.947 1.183 RESID 75 (E): H 8.270 8.270 8.711 -0.441 RESID 76 (Y): N 122.410 122.410 125.843 -3.433 RESID 76 (Y): HA 4.460 4.460 4.766 -0.306 RESID 76 (Y): CA 58.130 58.130 58.123 0.007 RESID 76 (Y): CB 38.630 38.630 39.334 -0.704 RESID 76 (Y): H 7.980 7.980 7.971 0.009 RESID 77 (R): N 124.710 124.710 125.284 -0.574 RESID 77 (R): HA 4.200 4.200 4.529 -0.329 RESID 77 (R): CA 56.030 56.030 55.787 0.243 RESID 77 (R): CB 31.030 31.030 30.746 0.284 RESID 77 (R): H 7.880 7.880 8.486 -0.606 RESID 78 (H): N 122.110 122.110 120.671 1.439 RESID 78 (H): HA 4.510 4.510 4.616 -0.106 RESID 78 (H): CA 56.330 56.330 56.216 0.114 RESID 78 (H): CB 30.830 30.830 28.498 2.332 RESID 78 (H): H 8.120 8.120 7.892 0.228 RESID 79 (Y): N 123.610 123.610 125.336 -1.726 RESID 79 (Y): HA 4.590 4.590 4.483 0.107 RESID 79 (Y): CA 57.830 57.830 57.387 0.443 RESID 79 (Y): CB 39.130 39.130 40.875 -1.745 RESID 79 (Y): H 7.970 7.970 7.972 -0.002 N HA C CA CB H RESID 1 (M): 2.736 -0.725 ----- 1.513 -0.243 0.670 RESID 2 (F): -5.597 -0.186 ----- 2.135 -1.244 -0.199 RESID 3 (Q): -2.016 -0.342 ----- 2.529 -0.916 -0.282 RESID 4 (D): 4.026 0.213 ----- 0.370 1.248 0.266 RESID 5 (P): ----- -0.098 ----- -0.188 0.476 ----- RESID 6 (Q): 1.528 0.185 ----- 1.208 3.387 0.436 RESID 7 (E): 1.863 0.474 ----- -2.039 0.641 -0.411 RESID 8 (R): 8.775 0.270 ----- -1.675 0.998 0.203 RESID 9 (P): ----- -0.214 ----- 0.819 -0.171 ----- RESID 10 (R): 7.654 -0.134 ----- 1.059 0.883 0.054 RESID 11 (K): -0.763 0.208 ----- -1.313 0.134 0.209 RESID 12 (L): -0.809 -0.043 ----- 0.121 0.676 0.837 RESID 13 (P): ----- -0.034 ----- 1.445 -0.241 ----- RESID 14 (Q): 0.381 0.056 ----- -0.005 0.392 -1.313 RESID 15 (L): 2.388 -0.182 ----- 0.447 0.304 -0.229 RESID 16 (C): -0.202 -0.208 ----- 0.649 0.165 0.076 RESID 17 (T): 1.197 0.046 ----- -0.318 0.222 -0.079 RESID 18 (E): 4.372 -0.121 ----- 0.722 0.051 0.434 RESID 19 (L): 2.461 0.126 ----- -0.366 0.656 -0.008 RESID 20 (Q): 2.769 -0.075 ----- -0.397 -0.152 0.008 RESID 21 (T): 4.215 0.336 ----- -1.149 0.021 0.025 RESID 22 (T): -1.347 0.266 ----- -0.175 2.488 0.816 RESID 23 (I): 2.301 0.158 ----- -1.065 1.023 0.621 RESID 24 (H): 4.511 -0.389 ----- 0.827 1.849 -0.506 RESID 25 (D): -0.890 0.144 ----- 0.075 1.034 -0.306 RESID 26 (I): 0.866 0.067 ----- 0.598 -0.792 -0.161 RESID 27 (I): 2.420 0.204 ----- -1.042 1.072 -0.138 RESID 28 (L): -0.061 -0.012 ----- -0.860 3.145 0.017 RESID 29 (E): 0.416 -0.101 ----- 0.541 0.694 0.587 RESID 30 (C): 5.660 -0.901 ----- -1.201 4.531 -0.221 RESID 31 (V): 4.351 -0.082 ----- -1.291 -0.392 0.961 RESID 32 (Y): 9.030 -0.210 ----- 1.677 1.683 1.338 RESID 33 (C): 5.015 0.193 ----- 1.078 4.417 0.368 RESID 34 (K): 4.296 0.230 ----- 0.529 -1.075 -0.018 RESID 35 (Q): 4.940 0.001 ----- 1.130 0.065 0.596 RESID 36 (Q): 1.708 0.147 ----- 0.230 0.473 0.094 RESID 37 (L): 3.918 -0.029 ----- 1.486 -0.442 0.932 RESID 38 (L): 2.788 0.037 ----- -0.575 0.145 1.652 RESID 39 (R): 1.286 -0.237 ----- -1.356 -2.191 0.046 RESID 40 (R): -1.426 -0.252 ----- 0.044 0.121 0.077 RESID 41 (E): 0.092 -0.253 ----- 0.400 1.548 -0.884 RESID 42 (V): 4.849 -0.361 ----- 1.148 -0.013 -0.162 RESID 43 (Y): -0.047 0.271 ----- -1.736 -0.753 0.054 RESID 44 (D): 2.559 0.246 ----- 0.014 0.803 0.536 RESID 45 (F): 6.731 -0.147 ----- 0.422 0.338 0.621 RESID 46 (A): 0.007 0.121 ----- 0.688 -0.050 0.028 RESID 47 (R): 6.034 -0.258 ----- 2.140 0.028 0.179 RESID 48 (R): 1.595 -0.556 ----- 2.555 -1.128 0.026 RESID 49 (D): 1.075 -0.388 ----- 0.873 -0.848 -0.462 RESID 50 (L): -2.266 -0.085 ----- -1.142 -1.141 -0.770 RESID 51 (C): -0.191 -0.352 ----- 3.658 -1.825 -0.092 RESID 52 (I): 1.917 -0.435 ----- -2.544 -1.521 -0.524 RESID 53 (V): 4.893 -0.300 ----- -0.091 1.403 -0.080 RESID 54 (Y): -1.917 0.058 ----- -0.117 1.735 -0.064 RESID 55 (R): -1.758 0.206 ----- -0.686 2.397 0.342 RESID 56 (D): 3.859 -0.055 ----- -0.715 -0.476 0.614 RESID 57 (G): -3.149 ----- ----- 0.243 ----- 0.139 RESID 58 (N): 3.726 0.124 ----- -0.387 -1.110 0.184 RESID 59 (P): ----- 0.092 ----- -0.349 2.212 ----- RESID 60 (Y): -3.018 -0.199 ----- 1.837 0.972 0.884 RESID 61 (A): 2.060 0.214 ----- -0.020 -0.369 -0.882 RESID 62 (V): 2.516 1.197 ----- -0.074 3.943 -2.100 RESID 63 (C): 4.528 0.161 ----- -0.008 2.387 1.313 RESID 64 (D): 0.086 0.203 ----- -0.206 1.359 0.408 RESID 65 (K): 3.120 0.196 ----- 1.258 0.529 0.761 RESID 66 (C): 7.053 0.129 ----- 1.359 4.411 1.241 RESID 67 (L): 3.620 -0.001 ----- 0.325 0.614 -0.364 RESID 68 (K): 1.363 -0.185 ----- 0.223 0.169 0.184 RESID 69 (F): 2.946 0.126 ----- 1.225 0.650 0.586 RESID 70 (Y): 2.251 -0.427 ----- 3.670 4.036 -0.149 RESID 71 (S): -0.262 -0.086 ----- 0.738 -0.140 -0.243 RESID 72 (K): 1.425 0.107 ----- -0.627 -0.055 -0.487 RESID 73 (I): 1.746 -0.021 ----- 0.039 1.244 -0.227 RESID 74 (S): -2.916 -0.327 ----- 2.145 -1.522 -0.139 RESID 75 (E): -0.491 0.117 ----- -0.163 1.183 -0.441 RESID 76 (Y): -3.433 -0.306 ----- 0.007 -0.704 0.009 RESID 77 (R): -0.574 -0.329 ----- 0.243 0.284 -0.606 RESID 78 (H): 1.439 -0.106 ----- 0.114 2.332 0.228 RESID 79 (Y): -1.726 0.107 ----- 0.443 -1.745 -0.002 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 75 Average Difference: -1.793 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 81 Average Difference: 0.033 +/- 0.290 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: 1.209 ppm Count: 80 Average Difference: -0.272 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 79 Average Difference: -0.607 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 75 Average Difference: -0.095 +/- 0.597 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (A): HA 4.290 4.290 4.445 -0.155 RESID 0 (A): CA 52.530 52.530 51.732 0.798 RESID 0 (A): CB 19.730 19.730 18.437 1.293 RESID 1 (M): N 122.210 122.210 124.258 -2.048 RESID 1 (M): HA 4.300 4.300 4.650 -0.350 RESID 1 (M): CA 56.030 56.030 53.583 2.447 RESID 1 (M): CB 33.430 33.430 31.032 2.398 RESID 1 (M): H 8.370 8.370 8.552 -0.182 RESID 2 (F): N 122.310 122.310 124.861 -2.551 RESID 2 (F): HA 4.630 4.630 4.763 -0.133 RESID 2 (F): CA 57.330 57.330 55.638 1.692 RESID 2 (F): CB 39.430 39.430 41.125 -1.695 RESID 2 (F): H 8.370 8.370 7.939 0.431 RESID 3 (Q): N 123.510 123.510 117.964 5.546 RESID 3 (Q): HA 4.180 4.180 4.600 -0.420 RESID 3 (Q): CA 56.130 56.130 53.892 2.238 RESID 3 (Q): CB 29.930 29.930 30.615 -0.685 RESID 3 (Q): H 8.260 8.260 8.187 0.073 RESID 4 (D): N 125.010 125.010 118.963 6.047 RESID 4 (D): HA 4.790 4.790 4.673 0.117 RESID 4 (D): CA 51.930 51.930 52.669 -0.739 RESID 4 (D): CB 41.730 41.730 41.005 0.725 RESID 4 (D): H 8.420 8.420 8.592 -0.172 RESID 5 (P): HA 4.120 4.120 4.600 -0.480 RESID 5 (P): CA 64.030 64.030 63.689 0.341 RESID 5 (P): CB 32.330 32.330 32.955 -0.625 RESID 6 (Q): N 119.710 119.710 117.803 1.907 RESID 6 (Q): HA 4.160 4.160 4.194 -0.034 RESID 6 (Q): CA 56.630 56.630 55.622 1.008 RESID 6 (Q): CB 29.330 29.330 28.443 0.887 RESID 6 (Q): H 8.430 8.430 8.309 0.121 RESID 7 (E): N 122.110 122.110 120.271 1.839 RESID 7 (E): HA 4.200 4.200 4.096 0.104 RESID 7 (E): CA 56.030 56.030 56.998 -0.968 RESID 7 (E): CB 30.530 30.530 29.863 0.667 RESID 7 (E): H 7.940 7.940 8.514 -0.574 RESID 8 (R): N 123.410 123.410 118.906 4.504 RESID 8 (R): HA 4.400 4.400 4.810 -0.410 RESID 8 (R): CA 54.130 54.130 52.357 1.773 RESID 8 (R): CB 29.330 29.330 29.040 0.291 RESID 8 (R): H 7.660 7.660 7.708 -0.048 RESID 9 (P): HA 4.350 4.350 4.617 -0.267 RESID 9 (P): CA 63.530 63.530 62.275 1.255 RESID 9 (P): CB 32.630 32.630 33.168 -0.538 RESID 10 (R): N 123.810 123.810 119.819 3.991 RESID 10 (R): HA 4.670 4.670 4.593 0.077 RESID 10 (R): CA 56.830 56.830 56.110 0.720 RESID 10 (R): CB 32.530 32.530 30.611 1.919 RESID 10 (R): H 8.710 8.710 8.793 -0.083 RESID 11 (K): N 118.410 118.410 119.232 -0.822 RESID 11 (K): HA 5.050 5.050 4.720 0.330 RESID 11 (K): CA 53.330 53.330 54.337 -1.008 RESID 11 (K): CB 35.430 35.430 34.623 0.807 RESID 11 (K): H 7.800 7.800 7.536 0.264 RESID 12 (L): N 125.010 125.010 127.452 -2.442 RESID 12 (L): HA 4.170 4.170 4.204 -0.034 RESID 12 (L): CA 59.730 59.730 59.609 0.121 RESID 12 (L): CB 40.530 40.530 39.784 0.746 RESID 12 (L): H 10.210 10.210 9.231 0.979 RESID 13 (P): HA 4.220 4.220 4.236 -0.016 RESID 13 (P): CA 67.230 67.230 65.521 1.709 RESID 13 (P): CB 30.730 30.730 31.118 -0.388 RESID 14 (Q): N 117.810 117.810 117.875 -0.065 RESID 14 (Q): HA 4.190 4.190 4.124 0.066 RESID 14 (Q): CA 59.030 59.030 58.915 0.115 RESID 14 (Q): CB 28.630 28.630 28.347 0.283 RESID 14 (Q): H 7.110 7.110 8.322 -1.212 RESID 15 (L): N 124.710 124.710 122.063 2.647 RESID 15 (L): HA 4.010 4.010 4.152 -0.142 RESID 15 (L): CA 58.330 58.330 57.711 0.619 RESID 15 (L): CB 42.030 42.030 41.684 0.346 RESID 15 (L): H 8.010 8.010 8.091 -0.081 RESID 16 (C): N 117.210 117.210 117.131 0.079 RESID 16 (C): HA 3.750 3.750 3.953 -0.203 RESID 16 (C): CA 64.730 64.730 63.864 0.866 RESID 16 (C): CB 26.230 26.230 26.114 0.116 RESID 16 (C): H 8.380 8.380 8.554 -0.174 RESID 17 (T): N 117.810 117.810 115.655 2.155 RESID 17 (T): HA 4.000 4.000 4.060 -0.060 RESID 17 (T): CA 66.830 66.830 66.700 0.130 RESID 17 (T): CB 68.830 68.830 68.360 0.470 RESID 17 (T): H 7.720 7.720 7.763 -0.043 RESID 18 (E): N 125.410 125.410 121.315 4.095 RESID 18 (E): HA 4.070 4.070 4.176 -0.106 RESID 18 (E): CA 59.730 59.730 58.731 0.999 RESID 18 (E): CB 29.730 29.730 29.685 0.045 RESID 18 (E): H 8.010 8.010 7.680 0.330 RESID 19 (L): N 118.810 118.810 117.415 1.395 RESID 19 (L): HA 4.300 4.300 4.336 -0.036 RESID 19 (L): CA 54.830 54.830 55.600 -0.770 RESID 19 (L): CB 42.330 42.330 41.696 0.635 RESID 19 (L): H 8.010 8.010 7.864 0.146 RESID 20 (Q): N 118.310 118.310 114.061 4.249 RESID 20 (Q): HA 3.950 3.950 4.093 -0.143 RESID 20 (Q): CA 56.730 56.730 57.159 -0.429 RESID 20 (Q): CB 26.130 26.130 26.174 -0.045 RESID 20 (Q): H 7.860 7.860 7.467 0.393 RESID 21 (T): N 115.910 115.910 112.636 3.274 RESID 21 (T): HA 4.950 4.950 4.519 0.431 RESID 21 (T): CA 58.530 58.530 60.373 -1.843 RESID 21 (T): CB 70.330 70.330 70.960 -0.630 RESID 21 (T): H 8.250 8.250 8.198 0.052 RESID 22 (T): N 112.810 112.810 114.283 -1.473 RESID 22 (T): HA 4.880 4.880 4.633 0.247 RESID 22 (T): CA 59.730 59.730 60.177 -0.447 RESID 22 (T): CB 74.130 74.130 71.135 2.995 RESID 22 (T): H 8.660 8.660 7.853 0.807 RESID 23 (I): N 123.710 123.710 119.993 3.717 RESID 23 (I): HA 3.780 3.780 3.700 0.080 RESID 23 (I): CA 63.430 63.430 64.122 -0.692 RESID 23 (I): CB 38.630 38.630 37.911 0.719 RESID 23 (I): H 9.060 9.060 8.119 0.941 RESID 24 (H): N 119.510 119.510 112.562 6.948 RESID 24 (H): HA 4.440 4.440 4.713 -0.273 RESID 24 (H): CA 57.030 57.030 55.411 1.619 RESID 24 (H): CB 30.830 30.830 29.241 1.589 RESID 24 (H): H 7.040 7.040 7.400 -0.360 RESID 25 (D): N 116.810 116.810 118.239 -1.429 RESID 25 (D): HA 4.760 4.760 4.675 0.085 RESID 25 (D): CA 54.430 54.430 53.812 0.618 RESID 25 (D): CB 44.330 44.330 43.374 0.956 RESID 25 (D): H 7.250 7.250 7.597 -0.347 RESID 26 (I): N 123.210 123.210 121.153 2.057 RESID 26 (I): HA 3.930 3.930 3.874 0.056 RESID 26 (I): CA 63.030 63.030 62.355 0.675 RESID 26 (I): CB 37.930 37.930 39.049 -1.119 RESID 26 (I): H 7.750 7.750 7.772 -0.022 RESID 27 (I): N 131.110 131.110 128.067 3.043 RESID 27 (I): HA 4.380 4.380 4.093 0.287 RESID 27 (I): CA 58.830 58.830 59.730 -0.900 RESID 27 (I): CB 37.630 37.630 36.486 1.144 RESID 27 (I): H 8.270 8.270 8.262 0.008 RESID 28 (L): N 129.410 129.410 129.241 0.169 RESID 28 (L): HA 4.660 4.660 4.522 0.138 RESID 28 (L): CA 52.530 52.530 53.486 -0.957 RESID 28 (L): CB 48.330 48.330 45.654 2.676 RESID 28 (L): H 8.500 8.500 8.348 0.152 RESID 29 (E): N 121.910 121.910 121.450 0.460 RESID 29 (E): HA 4.680 4.680 4.786 -0.106 RESID 29 (E): CA 53.930 53.930 53.298 0.632 RESID 29 (E): CB 33.030 33.030 32.462 0.567 RESID 29 (E): H 8.860 8.860 8.207 0.653 RESID 30 (C): N 125.710 125.710 120.103 5.607 RESID 30 (C): HA 4.020 4.020 4.898 -0.878 RESID 30 (C): CA 58.230 58.230 59.422 -1.192 RESID 30 (C): CB 31.730 31.730 27.139 4.591 RESID 30 (C): H 8.270 8.270 8.366 -0.096 RESID 31 (V): N 132.310 132.310 127.725 4.585 RESID 31 (V): HA 3.100 3.100 2.728 0.372 RESID 31 (V): CA 64.230 64.230 65.323 -1.093 RESID 31 (V): CB 31.630 31.630 31.892 -0.262 RESID 31 (V): H 8.860 8.860 7.702 1.158 RESID 32 (Y): N 124.310 124.310 114.252 10.058 RESID 32 (Y): HA 4.440 4.440 4.475 -0.035 RESID 32 (Y): CA 61.030 61.030 58.985 2.045 RESID 32 (Y): CB 40.130 40.130 38.545 1.585 RESID 32 (Y): H 8.590 8.590 7.032 1.558 RESID 33 (C): N 119.810 119.810 115.771 4.039 RESID 33 (C): HA 4.840 4.840 4.662 0.178 RESID 33 (C): CA 59.430 59.430 58.120 1.310 RESID 33 (C): CB 32.230 32.230 28.044 4.186 RESID 33 (C): H 8.070 8.070 7.561 0.509 RESID 34 (K): N 119.910 119.910 115.834 4.076 RESID 34 (K): HA 4.190 4.190 4.003 0.187 RESID 34 (K): CA 57.830 57.830 57.126 0.704 RESID 34 (K): CB 29.330 29.330 30.616 -1.286 RESID 34 (K): H 7.860 7.860 7.930 -0.070 RESID 35 (Q): N 120.710 120.710 117.489 3.221 RESID 35 (Q): HA 4.360 4.360 4.285 0.075 RESID 35 (Q): CA 55.430 55.430 54.921 0.509 RESID 35 (Q): CB 29.630 29.630 29.088 0.542 RESID 35 (Q): H 8.270 8.270 7.708 0.562 RESID 36 (Q): N 123.710 123.710 123.895 -0.185 RESID 36 (Q): HA 4.300 4.300 4.128 0.172 RESID 36 (Q): CA 56.730 56.730 56.519 0.211 RESID 36 (Q): CB 29.330 29.330 29.084 0.246 RESID 36 (Q): H 8.640 8.640 8.592 0.048 RESID 37 (L): N 131.310 131.310 127.527 3.783 RESID 37 (L): HA 4.110 4.110 4.209 -0.099 RESID 37 (L): CA 57.330 57.330 55.245 2.085 RESID 37 (L): CB 41.930 41.930 42.422 -0.492 RESID 37 (L): H 8.870 8.870 8.050 0.820 RESID 38 (L): N 126.310 126.310 124.653 1.657 RESID 38 (L): HA 4.310 4.310 4.304 0.006 RESID 38 (L): CA 54.230 54.230 54.725 -0.495 RESID 38 (L): CB 43.130 43.130 43.342 -0.212 RESID 38 (L): H 9.850 9.850 8.388 1.462 RESID 39 (R): N 127.110 127.110 125.335 1.775 RESID 39 (R): HA 3.520 3.520 3.760 -0.240 RESID 39 (R): CA 57.830 57.830 59.178 -1.348 RESID 39 (R): CB 26.930 26.930 29.063 -2.133 RESID 39 (R): H 8.970 8.970 8.840 0.130 RESID 40 (R): N 115.810 115.810 118.824 -3.014 RESID 40 (R): HA 4.080 4.080 4.369 -0.289 RESID 40 (R): CA 59.130 59.130 59.880 -0.750 RESID 40 (R): CB 29.330 29.330 29.721 -0.391 RESID 40 (R): H 8.610 8.610 8.549 0.061 RESID 41 (E): N 119.910 119.910 120.041 -0.131 RESID 41 (E): HA 4.250 4.250 4.439 -0.189 RESID 41 (E): CA 59.030 59.030 58.947 0.083 RESID 41 (E): CB 30.330 30.330 28.810 1.520 RESID 41 (E): H 6.950 6.950 7.917 -0.967 RESID 42 (V): N 125.010 125.010 120.251 4.759 RESID 42 (V): HA 3.240 3.240 3.628 -0.388 RESID 42 (V): CA 67.630 67.630 66.454 1.176 RESID 42 (V): CB 31.330 31.330 31.185 0.145 RESID 42 (V): H 7.820 7.820 7.935 -0.115 RESID 43 (Y): N 118.410 118.410 119.044 -0.634 RESID 43 (Y): HA 4.430 4.430 4.128 0.302 RESID 43 (Y): CA 58.830 58.830 60.496 -1.666 RESID 43 (Y): CB 36.730 36.730 37.196 -0.466 RESID 43 (Y): H 7.820 7.820 7.989 -0.169 RESID 44 (D): N 122.410 122.410 120.018 2.392 RESID 44 (D): HA 4.600 4.600 4.319 0.281 RESID 44 (D): CA 57.830 57.830 58.123 -0.293 RESID 44 (D): CB 41.030 41.030 40.481 0.549 RESID 44 (D): H 8.540 8.540 8.391 0.149 RESID 45 (F): N 126.210 126.210 119.381 6.829 RESID 45 (F): HA 3.910 3.910 4.132 -0.222 RESID 45 (F): CA 62.630 62.630 62.005 0.625 RESID 45 (F): CB 39.330 39.330 39.101 0.229 RESID 45 (F): H 8.320 8.320 7.770 0.550 RESID 46 (A): N 119.110 119.110 119.093 0.017 RESID 46 (A): HA 4.520 4.520 4.378 0.142 RESID 46 (A): CA 54.230 54.230 53.651 0.579 RESID 46 (A): CB 18.730 18.730 18.776 -0.047 RESID 46 (A): H 7.740 7.740 7.676 0.064 RESID 47 (R): N 124.010 124.010 117.506 6.504 RESID 47 (R): HA 4.050 4.050 4.327 -0.277 RESID 47 (R): CA 59.630 59.630 57.108 2.522 RESID 47 (R): CB 30.430 30.430 30.346 0.084 RESID 47 (R): H 8.500 8.500 8.285 0.215 RESID 48 (R): N 119.110 119.110 118.281 0.829 RESID 48 (R): HA 4.010 4.010 4.544 -0.534 RESID 48 (R): CA 57.130 57.130 54.778 2.352 RESID 48 (R): CB 31.130 31.130 32.143 -1.013 RESID 48 (R): H 7.940 7.940 7.769 0.171 RESID 49 (D): N 120.910 120.910 119.956 0.954 RESID 49 (D): HA 4.420 4.420 4.734 -0.314 RESID 49 (D): CA 54.530 54.530 53.587 0.942 RESID 49 (D): CB 39.930 39.930 40.715 -0.785 RESID 49 (D): H 7.950 7.950 8.327 -0.377 RESID 50 (L): N 118.410 118.410 123.137 -4.727 RESID 50 (L): HA 4.150 4.150 4.580 -0.430 RESID 50 (L): CA 54.230 54.230 53.112 1.118 RESID 50 (L): CB 41.130 41.130 45.016 -3.886 RESID 50 (L): H 6.640 6.640 7.505 -0.865 RESID 51 (C): N 117.410 117.410 117.098 0.312 RESID 51 (C): HA 4.930 4.930 5.466 -0.536 RESID 51 (C): CA 58.930 58.930 55.912 3.018 RESID 51 (C): CB 28.630 28.630 30.719 -2.089 RESID 51 (C): H 8.030 8.030 8.050 -0.020 RESID 52 (I): N 125.110 125.110 122.886 2.224 RESID 52 (I): HA 4.010 4.010 4.361 -0.351 RESID 52 (I): CA 59.630 59.630 61.727 -2.096 RESID 52 (I): CB 37.330 37.330 38.876 -1.546 RESID 52 (I): H 8.500 8.500 8.648 -0.147 RESID 53 (V): N 127.010 127.010 122.605 4.405 RESID 53 (V): HA 4.370 4.370 4.577 -0.207 RESID 53 (V): CA 60.630 60.630 60.499 0.131 RESID 53 (V): CB 34.230 34.230 32.595 1.635 RESID 53 (V): H 8.130 8.130 8.208 -0.078 RESID 54 (Y): N 124.910 124.910 126.879 -1.969 RESID 54 (Y): HA 5.400 5.400 5.304 0.096 RESID 54 (Y): CA 57.330 57.330 57.607 -0.277 RESID 54 (Y): CB 41.030 41.030 39.581 1.449 RESID 54 (Y): H 8.700 8.700 8.639 0.061 RESID 55 (R): N 123.810 123.810 125.704 -1.894 RESID 55 (R): HA 4.640 4.640 4.432 0.208 RESID 55 (R): CA 55.430 55.430 55.551 -0.121 RESID 55 (R): CB 32.830 32.830 30.286 2.544 RESID 55 (R): H 8.870 8.870 8.426 0.444 RESID 56 (D): N 129.110 129.110 125.376 3.734 RESID 56 (D): HA 4.310 4.310 4.299 0.011 RESID 56 (D): CA 55.830 55.830 56.982 -1.152 RESID 56 (D): CB 40.130 40.130 40.236 -0.106 RESID 56 (D): H 9.620 9.620 9.115 0.505 RESID 57 (G): N 104.510 104.510 105.290 -0.780 RESID 57 (G): CA 45.630 45.630 45.165 0.465 RESID 57 (G): H 8.720 8.720 8.292 0.428 RESID 58 (N): N 122.210 122.210 119.094 3.116 RESID 58 (N): HA 5.400 5.400 5.285 0.115 RESID 58 (N): CA 50.330 50.330 50.747 -0.417 RESID 58 (N): CB 40.430 40.430 40.962 -0.532 RESID 58 (N): H 8.120 8.120 7.959 0.161 RESID 59 (P): HA 3.790 3.790 3.492 0.298 RESID 59 (P): CA 62.030 62.030 62.241 -0.211 RESID 59 (P): CB 33.530 33.530 31.288 2.241 RESID 60 (Y): N 119.810 119.810 122.328 -2.518 RESID 60 (Y): HA 4.360 4.360 4.507 -0.147 RESID 60 (Y): CA 58.230 58.230 56.378 1.852 RESID 60 (Y): CB 43.430 43.430 42.556 0.874 RESID 60 (Y): H 8.590 8.590 7.603 0.987 RESID 61 (A): N 123.810 123.810 121.554 2.256 RESID 61 (A): HA 4.420 4.420 4.178 0.242 RESID 61 (A): CA 49.330 49.330 49.237 0.093 RESID 61 (A): CB 20.330 20.330 20.772 -0.442 RESID 61 (A): H 8.010 8.010 8.862 -0.852 RESID 62 (V): N 120.510 120.510 118.127 2.383 RESID 62 (V): HA 5.500 5.500 4.243 1.257 RESID 62 (V): CA 61.230 61.230 61.307 -0.077 RESID 62 (V): CB 36.330 36.330 32.157 4.173 RESID 62 (V): H 6.380 6.380 8.436 -2.056 RESID 63 (C): N 130.310 130.310 125.757 4.553 RESID 63 (C): HA 4.560 4.560 4.387 0.173 RESID 63 (C): CA 58.430 58.430 58.509 -0.079 RESID 63 (C): CB 31.130 31.130 28.744 2.386 RESID 63 (C): H 9.430 9.430 8.134 1.296 RESID 64 (D): N 121.110 121.110 120.977 0.133 RESID 64 (D): HA 4.410 4.410 4.264 0.146 RESID 64 (D): CA 58.230 58.230 58.391 -0.161 RESID 64 (D): CB 42.330 42.330 41.073 1.257 RESID 64 (D): H 9.120 9.120 8.788 0.332 RESID 65 (K): N 122.110 122.110 119.330 2.780 RESID 65 (K): HA 4.010 4.010 4.112 -0.102 RESID 65 (K): CA 60.130 60.130 59.063 1.067 RESID 65 (K): CB 32.830 32.830 32.396 0.434 RESID 65 (K): H 8.330 8.330 7.858 0.472 RESID 66 (C): N 125.610 125.610 118.890 6.720 RESID 66 (C): HA 4.110 4.110 3.838 0.272 RESID 66 (C): CA 63.530 63.530 61.682 1.848 RESID 66 (C): CB 30.730 30.730 25.933 4.798 RESID 66 (C): H 8.700 8.700 7.592 1.108 RESID 67 (L): N 125.310 125.310 120.372 4.938 RESID 67 (L): HA 4.000 4.000 4.106 -0.106 RESID 67 (L): CA 58.530 58.530 58.114 0.416 RESID 67 (L): CB 42.130 42.130 42.000 0.130 RESID 67 (L): H 8.470 8.470 8.543 -0.073 RESID 68 (K): N 119.010 119.010 116.758 2.252 RESID 68 (K): HA 3.980 3.980 4.245 -0.265 RESID 68 (K): CA 58.830 58.830 57.688 1.142 RESID 68 (K): CB 32.130 32.130 32.130 -0.000 RESID 68 (K): H 7.810 7.810 7.659 0.151 RESID 69 (F): N 121.710 121.710 118.369 3.341 RESID 69 (F): HA 4.280 4.280 4.207 0.073 RESID 69 (F): CA 59.930 59.930 60.495 -0.565 RESID 69 (F): CB 39.430 39.430 39.460 -0.030 RESID 69 (F): H 7.810 7.810 7.441 0.369 RESID 70 (Y): N 120.110 120.110 118.089 2.021 RESID 70 (Y): HA 4.320 4.320 4.675 -0.355 RESID 70 (Y): CA 60.330 60.330 57.596 2.735 RESID 70 (Y): CB 40.430 40.430 37.904 2.526 RESID 70 (Y): H 8.280 8.280 8.206 0.074 RESID 71 (S): N 117.210 117.210 118.179 -0.969 RESID 71 (S): HA 4.320 4.320 4.565 -0.245 RESID 71 (S): CA 60.130 60.130 57.803 2.327 RESID 71 (S): CB 63.630 63.630 63.961 -0.331 RESID 71 (S): H 7.870 7.870 8.586 -0.716 RESID 72 (K): N 122.810 122.810 122.133 0.677 RESID 72 (K): HA 4.270 4.270 4.216 0.054 RESID 72 (K): CA 56.930 56.930 57.860 -0.930 RESID 72 (K): CB 32.630 32.630 32.735 -0.105 RESID 72 (K): H 7.800 7.800 8.472 -0.672 RESID 73 (I): N 121.610 121.610 115.574 6.036 RESID 73 (I): HA 4.110 4.110 4.416 -0.306 RESID 73 (I): CA 61.830 61.830 61.035 0.795 RESID 73 (I): CB 38.630 38.630 36.909 1.721 RESID 73 (I): H 7.750 7.750 7.904 -0.154 RESID 74 (S): N 120.410 120.410 122.744 -2.334 RESID 74 (S): HA 4.300 4.300 4.738 -0.438 RESID 74 (S): CA 59.330 59.330 59.762 -0.432 RESID 74 (S): CB 63.830 63.830 65.873 -2.042 RESID 74 (S): H 8.130 8.130 8.220 -0.090 RESID 75 (E): N 123.810 123.810 119.542 4.268 RESID 75 (E): HA 4.190 4.190 4.489 -0.299 RESID 75 (E): CA 57.330 57.330 55.230 2.100 RESID 75 (E): CB 30.130 30.130 29.419 0.711 RESID 75 (E): H 8.270 8.270 8.464 -0.194 RESID 76 (Y): N 122.410 122.410 123.673 -1.263 RESID 76 (Y): HA 4.460 4.460 4.474 -0.014 RESID 76 (Y): CA 58.130 58.130 58.668 -0.538 RESID 76 (Y): CB 38.630 38.630 38.496 0.134 RESID 76 (Y): H 7.980 7.980 7.915 0.065 RESID 77 (R): N 124.710 124.710 127.395 -2.685 RESID 77 (R): HA 4.200 4.200 4.725 -0.525 RESID 77 (R): CA 56.030 56.030 54.679 1.351 RESID 77 (R): CB 31.030 31.030 31.405 -0.375 RESID 77 (R): H 7.880 7.880 8.257 -0.377 RESID 78 (H): N 122.110 122.110 117.507 4.603 RESID 78 (H): HA 4.510 4.510 4.599 -0.089 RESID 78 (H): CA 56.330 56.330 55.147 1.183 RESID 78 (H): CB 30.830 30.830 29.517 1.313 RESID 78 (H): H 8.120 8.120 8.381 -0.261 RESID 79 (Y): N 123.610 123.610 120.357 3.253 RESID 79 (Y): HA 4.590 4.590 4.512 0.078 RESID 79 (Y): CA 57.830 57.830 57.839 -0.009 RESID 79 (Y): CB 39.130 39.130 38.825 0.305 RESID 79 (Y): H 7.970 7.970 8.069 -0.099 N HA C CA CB H RESID 1 (M): -2.048 -0.350 ----- 2.447 2.398 -0.182 RESID 2 (F): -2.551 -0.133 ----- 1.692 -1.695 0.431 RESID 3 (Q): 5.546 -0.420 ----- 2.238 -0.685 0.073 RESID 4 (D): 6.047 0.117 ----- -0.739 0.725 -0.172 RESID 5 (P): ----- -0.480 ----- 0.341 -0.625 ----- RESID 6 (Q): 1.907 -0.034 ----- 1.008 0.887 0.121 RESID 7 (E): 1.839 0.104 ----- -0.968 0.667 -0.574 RESID 8 (R): 4.504 -0.410 ----- 1.773 0.291 -0.048 RESID 9 (P): ----- -0.267 ----- 1.255 -0.538 ----- RESID 10 (R): 3.991 0.077 ----- 0.720 1.919 -0.083 RESID 11 (K): -0.822 0.330 ----- -1.008 0.807 0.264 RESID 12 (L): -2.442 -0.034 ----- 0.121 0.746 0.979 RESID 13 (P): ----- -0.016 ----- 1.709 -0.388 ----- RESID 14 (Q): -0.065 0.066 ----- 0.115 0.283 -1.212 RESID 15 (L): 2.647 -0.142 ----- 0.619 0.346 -0.081 RESID 16 (C): 0.079 -0.203 ----- 0.866 0.116 -0.174 RESID 17 (T): 2.155 -0.060 ----- 0.130 0.470 -0.043 RESID 18 (E): 4.095 -0.106 ----- 0.999 0.045 0.330 RESID 19 (L): 1.395 -0.036 ----- -0.770 0.635 0.146 RESID 20 (Q): 4.249 -0.143 ----- -0.429 -0.045 0.393 RESID 21 (T): 3.274 0.431 ----- -1.843 -0.630 0.052 RESID 22 (T): -1.473 0.247 ----- -0.447 2.995 0.807 RESID 23 (I): 3.717 0.080 ----- -0.692 0.719 0.941 RESID 24 (H): 6.948 -0.273 ----- 1.619 1.589 -0.360 RESID 25 (D): -1.429 0.085 ----- 0.618 0.956 -0.347 RESID 26 (I): 2.057 0.056 ----- 0.675 -1.119 -0.022 RESID 27 (I): 3.043 0.287 ----- -0.900 1.144 0.008 RESID 28 (L): 0.169 0.138 ----- -0.957 2.676 0.152 RESID 29 (E): 0.460 -0.106 ----- 0.632 0.567 0.653 RESID 30 (C): 5.607 -0.878 ----- -1.192 4.591 -0.096 RESID 31 (V): 4.585 0.372 ----- -1.093 -0.262 1.158 RESID 32 (Y): 10.058 -0.035 ----- 2.045 1.585 1.558 RESID 33 (C): 4.039 0.178 ----- 1.310 4.186 0.509 RESID 34 (K): 4.076 0.187 ----- 0.704 -1.286 -0.070 RESID 35 (Q): 3.221 0.075 ----- 0.509 0.542 0.562 RESID 36 (Q): -0.185 0.172 ----- 0.211 0.246 0.048 RESID 37 (L): 3.783 -0.099 ----- 2.085 -0.492 0.820 RESID 38 (L): 1.657 0.006 ----- -0.495 -0.212 1.462 RESID 39 (R): 1.775 -0.240 ----- -1.348 -2.133 0.130 RESID 40 (R): -3.014 -0.289 ----- -0.750 -0.391 0.061 RESID 41 (E): -0.131 -0.189 ----- 0.083 1.520 -0.967 RESID 42 (V): 4.759 -0.388 ----- 1.176 0.145 -0.115 RESID 43 (Y): -0.634 0.302 ----- -1.666 -0.466 -0.169 RESID 44 (D): 2.392 0.281 ----- -0.293 0.549 0.149 RESID 45 (F): 6.829 -0.222 ----- 0.625 0.229 0.550 RESID 46 (A): 0.017 0.142 ----- 0.579 -0.047 0.064 RESID 47 (R): 6.504 -0.277 ----- 2.522 0.084 0.215 RESID 48 (R): 0.829 -0.534 ----- 2.352 -1.013 0.171 RESID 49 (D): 0.954 -0.314 ----- 0.942 -0.785 -0.377 RESID 50 (L): -4.727 -0.430 ----- 1.118 -3.886 -0.865 RESID 51 (C): 0.312 -0.536 ----- 3.018 -2.089 -0.020 RESID 52 (I): 2.224 -0.351 ----- -2.096 -1.546 -0.147 RESID 53 (V): 4.405 -0.207 ----- 0.131 1.635 -0.078 RESID 54 (Y): -1.969 0.096 ----- -0.277 1.449 0.061 RESID 55 (R): -1.894 0.208 ----- -0.121 2.544 0.444 RESID 56 (D): 3.734 0.011 ----- -1.152 -0.106 0.505 RESID 57 (G): -0.780 ----- ----- 0.465 ----- 0.428 RESID 58 (N): 3.116 0.115 ----- -0.417 -0.532 0.161 RESID 59 (P): ----- 0.298 ----- -0.211 2.241 ----- RESID 60 (Y): -2.518 -0.147 ----- 1.852 0.874 0.987 RESID 61 (A): 2.256 0.242 ----- 0.093 -0.442 -0.852 RESID 62 (V): 2.383 1.257 ----- -0.077 4.173 -2.056 RESID 63 (C): 4.553 0.173 ----- -0.079 2.386 1.296 RESID 64 (D): 0.133 0.146 ----- -0.161 1.257 0.332 RESID 65 (K): 2.780 -0.102 ----- 1.067 0.434 0.472 RESID 66 (C): 6.720 0.272 ----- 1.848 4.798 1.108 RESID 67 (L): 4.938 -0.106 ----- 0.416 0.130 -0.073 RESID 68 (K): 2.252 -0.265 ----- 1.142 -0.000 0.151 RESID 69 (F): 3.341 0.073 ----- -0.565 -0.030 0.369 RESID 70 (Y): 2.021 -0.355 ----- 2.735 2.526 0.074 RESID 71 (S): -0.969 -0.245 ----- 2.327 -0.331 -0.716 RESID 72 (K): 0.677 0.054 ----- -0.930 -0.105 -0.672 RESID 73 (I): 6.036 -0.306 ----- 0.795 1.721 -0.154 RESID 74 (S): -2.334 -0.438 ----- -0.432 -2.042 -0.090 RESID 75 (E): 4.268 -0.299 ----- 2.100 0.711 -0.194 RESID 76 (Y): -1.263 -0.014 ----- -0.538 0.134 0.065 RESID 77 (R): -2.685 -0.525 ----- 1.351 -0.375 -0.377 RESID 78 (H): 4.603 -0.089 ----- 1.183 1.313 -0.261 RESID 79 (Y): 3.253 0.078 ----- -0.009 0.305 -0.099 DATA CS_STAT_INFO N RMS: 3.519 ppm Count: 75 Average Difference: -1.990 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 81 Average Difference: 0.063 +/- 0.298 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: 1.234 ppm Count: 80 Average Difference: -0.431 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 79 Average Difference: -0.510 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 75 Average Difference: -0.100 +/- 0.589 ppm