For BMRB entry 19797: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 120.072 3.248 RESID 2 (D): HA 4.620 4.620 5.018 -0.398 RESID 2 (D): C 175.130 175.130 175.733 -0.603 RESID 2 (D): CA 54.130 54.130 53.337 0.793 RESID 2 (D): CB 40.570 40.570 41.584 -1.014 RESID 2 (D): H 8.560 8.560 7.944 0.616 RESID 3 (R): N 118.430 118.430 120.742 -2.312 RESID 3 (R): HA 4.170 4.170 4.091 0.079 RESID 3 (R): C 175.600 175.600 176.119 -0.519 RESID 3 (R): CA 56.350 56.350 56.536 -0.186 RESID 3 (R): CB 30.820 30.820 28.399 2.421 RESID 3 (R): H 7.900 7.900 8.658 -0.758 RESID 4 (W): N 119.870 119.870 118.652 1.218 RESID 4 (W): HA 4.660 4.660 4.619 0.041 RESID 4 (W): C 175.580 175.580 176.675 -1.095 RESID 4 (W): CA 57.940 57.940 57.075 0.865 RESID 4 (W): CB 30.070 30.070 29.715 0.355 RESID 4 (W): H 7.640 7.640 8.343 -0.703 RESID 5 (Y): N 119.360 119.360 122.300 -2.940 RESID 5 (Y): HA 4.500 4.500 4.522 -0.022 RESID 5 (Y): C 175.530 175.530 175.460 0.070 RESID 5 (Y): CA 58.090 58.090 57.940 0.150 RESID 5 (Y): CB 38.710 38.710 39.103 -0.393 RESID 5 (Y): H 7.600 7.600 7.681 -0.081 RESID 6 (L): N 121.770 121.770 125.677 -3.907 RESID 6 (L): HA 4.290 4.290 4.561 -0.271 RESID 6 (L): C 177.550 177.550 176.303 1.247 RESID 6 (L): CA 55.450 55.450 54.098 1.352 RESID 6 (L): CB 42.200 42.200 43.903 -1.702 RESID 6 (L): H 7.810 7.810 7.320 0.490 RESID 7 (G): N 107.610 107.610 105.342 2.268 RESID 7 (G): C 174.780 174.780 174.586 0.194 RESID 7 (G): CA 45.760 45.760 45.109 0.651 RESID 7 (G): H 7.780 7.780 8.540 -0.760 RESID 8 (G): N 108.050 108.050 106.993 1.057 RESID 8 (G): C 173.830 173.830 174.152 -0.322 RESID 8 (G): CA 45.270 45.270 44.659 0.611 RESID 8 (G): H 7.980 7.980 8.211 -0.231 RESID 9 (S): N 115.710 115.710 116.387 -0.677 RESID 9 (S): HA 4.790 4.790 4.778 0.012 RESID 9 (S): CA 56.450 56.450 54.831 1.619 RESID 9 (S): CB 63.840 63.840 63.910 -0.070 RESID 9 (S): H 8.060 8.060 7.670 0.390 RESID 10 (P): HA 4.480 4.480 4.537 -0.057 RESID 10 (P): C 177.070 177.070 177.740 -0.670 RESID 10 (P): CA 63.640 63.640 62.853 0.787 RESID 10 (P): CB 32.140 32.140 32.474 -0.334 RESID 11 (K): N 120.270 120.270 119.476 0.794 RESID 11 (K): HA 4.340 4.340 4.264 0.076 RESID 11 (K): C 177.170 177.170 177.688 -0.518 RESID 11 (K): CA 56.770 56.770 56.699 0.071 RESID 11 (K): CB 33.040 33.040 32.440 0.600 RESID 11 (K): H 8.190 8.190 8.635 -0.445 RESID 12 (G): N 108.680 108.680 106.071 2.609 RESID 12 (G): C 174.030 174.030 174.820 -0.790 RESID 12 (G): CA 45.680 45.680 46.074 -0.394 RESID 12 (G): H 8.170 8.170 8.444 -0.274 RESID 13 (D): N 119.800 119.800 121.620 -1.820 RESID 13 (D): HA 4.740 4.740 4.704 0.036 RESID 13 (D): C 175.540 175.540 176.698 -1.158 RESID 13 (D): CA 53.860 53.860 55.044 -1.184 RESID 13 (D): CB 40.060 40.060 41.350 -1.290 RESID 13 (D): H 8.200 8.200 8.415 -0.215 RESID 14 (V): N 118.290 118.290 121.330 -3.040 RESID 14 (V): HA 4.210 4.210 4.294 -0.084 RESID 14 (V): C 175.290 175.290 175.094 0.196 RESID 14 (V): CA 62.050 62.050 61.612 0.438 RESID 14 (V): CB 33.130 33.130 33.705 -0.575 RESID 14 (V): H 7.830 7.830 7.912 -0.082 RESID 15 (D): N 123.260 123.260 128.021 -4.761 RESID 15 (D): HA 4.920 4.920 5.238 -0.318 RESID 15 (D): CA 52.030 52.030 51.989 0.041 RESID 15 (D): H 8.240 8.240 8.548 -0.308 RESID 16 (P): HA 4.440 4.440 4.903 -0.463 RESID 16 (P): C 177.160 177.160 177.551 -0.391 RESID 16 (P): CA 63.740 63.740 62.821 0.919 RESID 16 (P): CB 32.100 32.100 31.594 0.506 RESID 17 (F): N 118.360 118.360 118.856 -0.496 RESID 17 (F): HA 4.550 4.550 4.403 0.147 RESID 17 (F): C 175.800 175.800 176.947 -1.147 RESID 17 (F): CA 58.580 58.580 59.603 -1.024 RESID 17 (F): CB 38.970 38.970 37.988 0.982 RESID 17 (F): H 8.040 8.040 8.445 -0.405 RESID 18 (Y): N 118.160 118.160 119.729 -1.569 RESID 18 (Y): HA 4.350 4.350 4.127 0.223 RESID 18 (Y): C 174.860 174.860 177.545 -2.685 RESID 18 (Y): CA 58.340 58.340 61.974 -3.634 RESID 18 (Y): CB 38.500 38.500 37.760 0.740 RESID 18 (Y): H 7.250 7.250 7.953 -0.703 RESID 19 (Y): N 120.030 120.030 119.584 0.446 RESID 19 (Y): HA 4.440 4.440 4.114 0.326 RESID 19 (Y): C 176.550 176.550 177.375 -0.825 RESID 19 (Y): CA 58.700 58.700 61.734 -3.034 RESID 19 (Y): CB 38.580 38.580 38.563 0.017 RESID 19 (Y): H 7.420 7.420 7.942 -0.522 RESID 20 (D): N 119.720 119.720 117.909 1.811 RESID 20 (D): HA 4.650 4.650 4.301 0.349 RESID 20 (D): C 175.290 175.290 177.875 -2.585 RESID 20 (D): CA 53.900 53.900 56.677 -2.777 RESID 20 (D): CB 39.170 39.170 41.169 -1.999 RESID 20 (D): H 7.950 7.950 8.521 -0.571 RESID 21 (Y): N 120.490 120.490 121.464 -0.974 RESID 21 (Y): HA 4.460 4.460 4.077 0.383 RESID 21 (Y): C 175.870 175.870 177.871 -2.001 RESID 21 (Y): CA 59.130 59.130 61.585 -2.455 RESID 21 (Y): CB 40.110 40.110 38.555 1.555 RESID 21 (Y): H 7.860 7.860 8.360 -0.500 RESID 22 (E): N 119.820 119.820 118.019 1.801 RESID 22 (E): HA 3.980 3.980 3.947 0.033 RESID 22 (E): C 176.530 176.530 178.778 -2.248 RESID 22 (E): CA 57.240 57.240 59.619 -2.379 RESID 22 (E): CB 30.940 30.940 29.198 1.742 RESID 22 (E): H 8.060 8.060 7.976 0.084 RESID 23 (T): N 113.570 113.570 112.688 0.882 RESID 23 (T): HA 4.350 4.350 3.991 0.359 RESID 23 (T): C 175.290 175.290 176.090 -0.800 RESID 23 (T): CA 63.220 63.220 64.790 -1.570 RESID 23 (T): CB 69.060 69.060 67.962 1.098 RESID 23 (T): H 7.880 7.880 7.457 0.423 RESID 24 (V): N 120.180 120.180 121.809 -1.629 RESID 24 (V): HA 4.070 4.070 3.547 0.523 RESID 24 (V): C 176.430 176.430 177.453 -1.023 RESID 24 (V): CA 63.870 63.870 65.085 -1.215 RESID 24 (V): CB 32.110 32.110 31.082 1.028 RESID 24 (V): H 7.840 7.840 7.552 0.288 RESID 25 (R): N 120.980 120.980 118.856 2.124 RESID 25 (R): HA 4.340 4.340 4.079 0.261 RESID 25 (R): C 176.490 176.490 178.031 -1.541 RESID 25 (R): CA 57.390 57.390 58.664 -1.274 RESID 25 (R): CB 30.460 30.460 29.648 0.812 RESID 25 (R): H 8.070 8.070 7.534 0.536 RESID 26 (N): N 117.950 117.950 116.845 1.105 RESID 26 (N): HA 4.120 4.120 4.854 -0.734 RESID 26 (N): C 176.180 176.180 177.033 -0.853 RESID 26 (N): CA 54.040 54.040 53.423 0.617 RESID 26 (N): CB 38.720 38.720 38.802 -0.082 RESID 26 (N): H 8.180 8.180 7.815 0.365 RESID 27 (G): N 108.190 108.190 109.240 -1.050 RESID 27 (G): C 174.840 174.840 175.561 -0.721 RESID 27 (G): CA 47.020 47.020 47.334 -0.313 RESID 27 (G): H 8.340 8.340 8.733 -0.393 RESID 28 (G): N 107.970 107.970 109.446 -1.476 RESID 28 (G): C 175.030 175.030 175.730 -0.700 RESID 28 (G): CA 47.330 47.330 46.956 0.374 RESID 28 (G): H 8.390 8.390 7.866 0.524 RESID 29 (L): N 120.290 120.290 122.783 -2.493 RESID 29 (L): HA 4.160 4.160 4.148 0.012 RESID 29 (L): C 178.420 178.420 178.544 -0.124 RESID 29 (L): CA 57.890 57.890 57.163 0.727 RESID 29 (L): CB 41.610 41.610 42.110 -0.500 RESID 29 (L): H 7.960 7.960 7.765 0.195 RESID 30 (I): N 117.620 117.620 119.107 -1.487 RESID 30 (I): HA 3.770 3.770 3.616 0.154 RESID 30 (I): C 177.220 177.220 177.971 -0.751 RESID 30 (I): CA 65.040 65.040 65.407 -0.367 RESID 30 (I): CB 37.170 37.170 37.864 -0.694 RESID 30 (I): H 7.820 7.820 7.553 0.267 RESID 31 (F): N 118.210 118.210 120.663 -2.453 RESID 31 (F): HA 4.270 4.270 4.003 0.267 RESID 31 (F): C 176.770 176.770 176.845 -0.075 RESID 31 (F): CA 61.430 61.430 61.633 -0.203 RESID 31 (F): CB 38.930 38.930 39.026 -0.097 RESID 31 (F): H 8.000 8.000 8.124 -0.124 RESID 32 (A): N 119.920 119.920 121.092 -1.172 RESID 32 (A): HA 3.960 3.960 3.782 0.178 RESID 32 (A): C 178.780 178.780 179.622 -0.842 RESID 32 (A): CA 55.460 55.460 55.276 0.184 RESID 32 (A): CB 18.340 18.340 18.000 0.340 RESID 32 (A): H 8.300 8.300 8.495 -0.195 RESID 33 (G): N 103.760 103.760 106.792 -3.032 RESID 33 (G): C 174.770 174.770 176.192 -1.422 RESID 33 (G): CA 47.590 47.590 47.031 0.560 RESID 33 (G): H 8.460 8.460 7.823 0.637 RESID 34 (L): N 120.970 120.970 122.217 -1.247 RESID 34 (L): HA 4.110 4.110 3.942 0.168 RESID 34 (L): C 177.970 177.970 178.672 -0.702 RESID 34 (L): CA 57.820 57.820 57.190 0.631 RESID 34 (L): CB 42.120 42.120 41.531 0.589 RESID 34 (L): H 8.380 8.380 7.408 0.972 RESID 35 (A): N 120.350 120.350 122.586 -2.236 RESID 35 (A): HA 3.830 3.830 3.702 0.128 RESID 35 (A): C 178.710 178.710 179.442 -0.732 RESID 35 (A): CA 55.580 55.580 54.804 0.776 RESID 35 (A): CB 17.620 17.620 17.595 0.026 RESID 35 (A): H 8.450 8.450 7.594 0.856 RESID 36 (F): N 116.680 116.680 117.543 -0.863 RESID 36 (F): HA 4.170 4.170 4.131 0.039 RESID 36 (F): C 174.170 174.170 177.855 -3.685 RESID 36 (F): CA 61.470 61.470 61.777 -0.307 RESID 36 (F): CB 39.490 39.490 38.612 0.878 RESID 36 (F): H 8.280 8.280 7.688 0.592 RESID 37 (I): N 117.950 117.950 119.329 -1.379 RESID 37 (I): HA 3.600 3.600 3.610 -0.010 RESID 37 (I): C 177.470 177.470 177.768 -0.298 RESID 37 (I): CA 64.910 64.910 65.541 -0.631 RESID 37 (I): H 8.180 8.180 7.596 0.584 RESID 38 (V): N 119.230 119.230 118.938 0.292 RESID 38 (V): HA 3.510 3.510 3.538 -0.028 RESID 38 (V): C 177.870 177.870 178.041 -0.171 RESID 38 (V): CA 67.650 67.650 66.913 0.737 RESID 38 (V): H 8.590 8.590 7.581 1.009 RESID 39 (G): N 106.730 106.730 106.780 -0.050 RESID 39 (G): C 174.730 174.730 175.727 -0.997 RESID 39 (G): CA 48.110 48.110 47.203 0.907 RESID 39 (G): H 8.700 8.700 7.615 1.085 RESID 40 (L): N 121.450 121.450 123.166 -1.716 RESID 40 (L): HA 4.000 4.000 4.140 -0.140 RESID 40 (L): C 178.720 178.720 178.300 0.420 RESID 40 (L): CA 58.410 58.410 57.109 1.301 RESID 40 (L): CB 41.320 41.320 41.937 -0.617 RESID 40 (L): H 8.460 8.460 7.245 1.215 RESID 41 (L): N 118.700 118.700 119.787 -1.087 RESID 41 (L): HA 4.070 4.070 4.010 0.060 RESID 41 (L): C 180.010 180.010 178.792 1.218 RESID 41 (L): CA 58.530 58.530 58.051 0.478 RESID 41 (L): CB 41.340 41.340 41.670 -0.330 RESID 41 (L): H 8.400 8.400 7.416 0.984 RESID 42 (I): N 120.890 120.890 117.187 3.703 RESID 42 (I): HA 3.640 3.640 3.654 -0.014 RESID 42 (I): C 178.570 178.570 177.893 0.677 RESID 42 (I): CA 66.120 66.120 64.875 1.245 RESID 42 (I): H 8.630 8.630 7.145 1.485 RESID 43 (L): N 121.160 121.160 119.377 1.783 RESID 43 (L): HA 3.980 3.980 3.971 0.009 RESID 43 (L): C 179.710 179.710 179.167 0.543 RESID 43 (L): CA 58.680 58.680 57.589 1.091 RESID 43 (L): CB 42.230 42.230 41.550 0.680 RESID 43 (L): H 8.440 8.440 7.409 1.031 RESID 44 (L): N 118.620 118.620 117.863 0.757 RESID 44 (L): HA 4.110 4.110 4.022 0.088 RESID 44 (L): C 179.200 179.200 179.121 0.079 RESID 44 (L): CA 58.320 58.320 57.802 0.518 RESID 44 (L): CB 41.580 41.580 41.093 0.487 RESID 44 (L): H 9.010 9.010 7.653 1.357 RESID 45 (S): N 114.640 114.640 113.868 0.772 RESID 45 (S): HA 4.170 4.170 4.296 -0.126 RESID 45 (S): C 174.860 174.860 177.262 -2.402 RESID 45 (S): CA 62.490 62.490 61.333 1.157 RESID 45 (S): H 8.510 8.510 7.787 0.723 RESID 46 (R): N 121.410 121.410 122.016 -0.606 RESID 46 (R): HA 4.440 4.440 4.067 0.373 RESID 46 (R): C 178.870 178.870 178.142 0.728 RESID 46 (R): CA 59.310 59.310 59.052 0.258 RESID 46 (R): H 8.240 8.240 7.740 0.500 RESID 47 (R): N 118.110 118.110 118.008 0.102 RESID 47 (R): HA 4.210 4.210 4.124 0.086 RESID 47 (R): C 178.120 178.120 177.623 0.497 RESID 47 (R): CA 58.010 58.010 59.055 -1.045 RESID 47 (R): H 8.070 8.070 7.404 0.666 RESID 48 (F): N 117.120 117.120 114.846 2.274 RESID 48 (F): HA 4.690 4.690 4.279 0.411 RESID 48 (F): C 176.740 176.740 177.151 -0.411 RESID 48 (F): CA 59.630 59.630 60.845 -1.215 RESID 48 (F): CB 38.750 38.750 38.846 -0.096 RESID 48 (F): H 8.250 8.250 7.756 0.494 RESID 49 (R): N 118.640 118.640 117.071 1.569 RESID 49 (R): HA 4.470 4.470 4.445 0.025 RESID 49 (R): C 177.080 177.080 176.373 0.707 RESID 49 (R): CA 57.400 57.400 57.858 -0.458 RESID 49 (R): CB 28.850 28.850 31.624 -2.774 RESID 49 (R): H 8.130 8.130 7.717 0.413 RESID 50 (S): N 115.030 115.030 115.441 -0.411 RESID 50 (S): HA 4.530 4.530 4.418 0.112 RESID 50 (S): C 175.650 175.650 173.926 1.724 RESID 50 (S): CA 59.260 59.260 60.035 -0.775 RESID 50 (S): CB 63.950 63.950 63.417 0.533 RESID 50 (S): H 8.150 8.150 8.175 -0.025 RESID 51 (G): N 110.280 110.280 110.772 -0.492 RESID 51 (G): C 174.880 174.880 174.366 0.514 RESID 51 (G): CA 45.870 45.870 45.329 0.541 RESID 51 (G): H 8.210 8.210 7.951 0.259 RESID 52 (G): N 108.120 108.120 105.640 2.480 RESID 52 (G): C 174.090 174.090 174.361 -0.271 RESID 52 (G): CA 45.580 45.580 45.194 0.386 RESID 52 (G): H 8.190 8.190 8.464 -0.274 RESID 53 (N): N 118.240 118.240 117.808 0.432 RESID 53 (N): HA 4.760 4.760 4.787 -0.027 RESID 53 (N): C 175.160 175.160 174.382 0.778 RESID 53 (N): CA 53.660 53.660 52.711 0.949 RESID 53 (N): CB 39.170 39.170 38.692 0.478 RESID 53 (N): H 8.220 8.220 7.847 0.373 RESID 54 (K): N 120.890 120.890 120.669 0.221 RESID 54 (K): HA 4.370 4.370 3.936 0.434 RESID 54 (K): C 176.410 176.410 175.948 0.462 RESID 54 (K): CA 56.420 56.420 57.387 -0.967 RESID 54 (K): CB 29.790 29.790 30.727 -0.937 RESID 54 (K): H 8.180 8.180 8.243 -0.063 RESID 55 (K): N 121.250 121.250 121.380 -0.130 RESID 55 (K): HA 4.370 4.370 4.363 0.007 RESID 55 (K): C 176.730 176.730 178.162 -1.432 RESID 55 (K): CA 56.620 56.620 56.770 -0.150 RESID 55 (K): CB 33.010 33.010 32.788 0.221 RESID 55 (K): H 8.140 8.140 8.087 0.053 RESID 56 (R): N 120.300 120.300 118.926 1.374 RESID 56 (R): HA 4.400 4.400 4.202 0.198 RESID 56 (R): C 175.870 175.870 176.276 -0.406 RESID 56 (R): CA 56.700 56.700 56.950 -0.250 RESID 56 (R): CB 31.130 31.130 30.055 1.075 RESID 56 (R): H 8.110 8.110 7.741 0.369 RESID 57 (R): N 119.150 119.150 119.389 -0.239 RESID 57 (R): HA 4.360 4.360 4.039 0.321 RESID 57 (R): C 175.940 175.940 174.380 1.560 RESID 57 (R): CA 56.370 56.370 56.698 -0.328 RESID 57 (R): CB 30.970 30.970 29.446 1.524 RESID 57 (R): H 8.010 8.010 8.380 -0.370 RESID 58 (Q): N 119.980 119.980 118.751 1.229 RESID 58 (Q): HA 4.400 4.400 4.477 -0.077 RESID 58 (Q): C 175.930 175.930 174.019 1.911 RESID 58 (Q): CA 55.810 55.810 55.282 0.528 RESID 58 (Q): CB 29.790 29.790 30.847 -1.057 RESID 58 (Q): H 8.120 8.120 7.990 0.130 RESID 59 (I): N 121.470 121.470 123.527 -2.057 RESID 59 (I): HA 4.200 4.200 4.376 -0.176 RESID 59 (I): C 175.930 175.930 174.161 1.769 RESID 59 (I): CA 61.560 61.560 61.057 0.503 RESID 59 (I): CB 38.810 38.810 40.111 -1.300 RESID 59 (I): H 8.060 8.060 8.337 -0.277 RESID 60 (N): N 122.180 122.180 125.654 -3.474 RESID 60 (N): HA 4.810 4.810 5.032 -0.222 RESID 60 (N): C 175.090 175.090 174.498 0.592 RESID 60 (N): CA 53.460 53.460 52.853 0.607 RESID 60 (N): CB 39.260 39.260 39.324 -0.064 RESID 60 (N): H 8.410 8.410 8.528 -0.118 RESID 61 (E): N 121.650 121.650 122.030 -0.380 RESID 61 (E): HA 4.400 4.400 4.494 -0.094 RESID 61 (E): C 175.830 175.830 175.099 0.731 RESID 61 (E): CA 56.110 56.110 55.863 0.247 RESID 61 (E): CB 29.750 29.750 31.908 -2.158 RESID 61 (E): H 8.360 8.360 8.592 -0.232 RESID 62 (D): N 121.230 121.230 122.490 -1.260 RESID 62 (D): HA 4.680 4.680 4.777 -0.097 RESID 62 (D): C 175.930 175.930 176.292 -0.362 RESID 62 (D): CA 54.100 54.100 53.922 0.178 RESID 62 (D): CB 40.610 40.610 41.961 -1.351 RESID 62 (D): H 8.350 8.350 8.424 -0.074 RESID 63 (E): N 122.180 122.180 123.618 -1.438 RESID 63 (E): HA 4.690 4.690 4.429 0.261 RESID 63 (E): CA 53.910 53.910 55.490 -1.581 RESID 63 (E): H 8.140 8.140 8.357 -0.217 N HA C CA CB H RESID 3 (R): -2.312 0.079 -0.519 -0.186 2.421 -0.758 RESID 4 (W): 1.218 0.041 -1.095 0.865 0.355 -0.703 RESID 5 (Y): -2.940 -0.022 0.070 0.150 -0.393 -0.081 RESID 6 (L): -3.907 -0.271 1.247 1.352 -1.702 0.490 RESID 7 (G): 2.268 ----- 0.194 0.651 ----- -0.760 RESID 8 (G): 1.057 ----- -0.322 0.611 ----- -0.231 RESID 9 (S): -0.677 0.012 ----- 1.619 -0.070 0.390 RESID 10 (P): ----- -0.057 -0.670 0.787 -0.334 ----- RESID 11 (K): 0.794 0.076 -0.518 0.071 0.600 -0.445 RESID 12 (G): 2.609 ----- -0.790 -0.394 ----- -0.274 RESID 13 (D): -1.820 0.036 -1.158 -1.184 -1.290 -0.215 RESID 14 (V): -3.040 -0.084 0.196 0.438 -0.575 -0.082 RESID 15 (D): -4.761 -0.318 ----- 0.041 ----- -0.308 RESID 16 (P): ----- -0.463 -0.391 0.919 0.506 ----- RESID 17 (F): -0.496 0.147 -1.147 -1.024 0.982 -0.405 RESID 18 (Y): -1.569 0.223 -2.685 -3.634 0.740 -0.703 RESID 19 (Y): 0.446 0.326 -0.825 -3.034 0.017 -0.522 RESID 20 (D): 1.811 0.349 -2.585 -2.777 -1.999 -0.571 RESID 21 (Y): -0.974 0.383 -2.001 -2.455 1.555 -0.500 RESID 22 (E): 1.801 0.033 -2.248 -2.379 1.742 0.084 RESID 23 (T): 0.882 0.359 -0.800 -1.570 1.098 0.423 RESID 24 (V): -1.629 0.523 -1.023 -1.215 1.028 0.288 RESID 25 (R): 2.124 0.261 -1.541 -1.274 0.812 0.536 RESID 26 (N): 1.105 -0.734 -0.853 0.617 -0.082 0.365 RESID 27 (G): -1.050 ----- -0.721 -0.313 ----- -0.393 RESID 28 (G): -1.476 ----- -0.700 0.374 ----- 0.524 RESID 29 (L): -2.493 0.012 -0.124 0.727 -0.500 0.195 RESID 30 (I): -1.487 0.154 -0.751 -0.367 -0.694 0.267 RESID 31 (F): -2.453 0.267 -0.075 -0.203 -0.097 -0.124 RESID 32 (A): -1.172 0.178 -0.842 0.184 0.340 -0.195 RESID 33 (G): -3.032 ----- -1.422 0.560 ----- 0.637 RESID 34 (L): -1.247 0.168 -0.702 0.631 0.589 0.972 RESID 35 (A): -2.236 0.128 -0.732 0.776 0.026 0.856 RESID 36 (F): -0.863 0.039 -3.685 -0.307 0.878 0.592 RESID 37 (I): -1.379 -0.010 -0.298 -0.631 ----- 0.584 RESID 38 (V): 0.292 -0.028 -0.171 0.737 ----- 1.009 RESID 39 (G): -0.050 ----- -0.997 0.907 ----- 1.085 RESID 40 (L): -1.716 -0.140 0.420 1.301 -0.617 1.215 RESID 41 (L): -1.087 0.060 1.218 0.478 -0.330 0.984 RESID 42 (I): 3.703 -0.014 0.677 1.245 ----- 1.485 RESID 43 (L): 1.783 0.009 0.543 1.091 0.680 1.031 RESID 44 (L): 0.757 0.088 0.079 0.518 0.487 1.357 RESID 45 (S): 0.772 -0.126 -2.402 1.157 ----- 0.723 RESID 46 (R): -0.606 0.373 0.728 0.258 ----- 0.500 RESID 47 (R): 0.102 0.086 0.497 -1.045 ----- 0.666 RESID 48 (F): 2.274 0.411 -0.411 -1.215 -0.096 0.494 RESID 49 (R): 1.569 0.025 0.707 -0.458 -2.774 0.413 RESID 50 (S): -0.411 0.112 1.724 -0.775 0.533 -0.025 RESID 51 (G): -0.492 ----- 0.514 0.541 ----- 0.259 RESID 52 (G): 2.480 ----- -0.271 0.386 ----- -0.274 RESID 53 (N): 0.432 -0.027 0.778 0.949 0.478 0.373 RESID 54 (K): 0.221 0.434 0.462 -0.967 -0.937 -0.063 RESID 55 (K): -0.130 0.007 -1.432 -0.150 0.221 0.053 RESID 56 (R): 1.374 0.198 -0.406 -0.250 1.075 0.369 RESID 57 (R): -0.239 0.321 1.560 -0.328 1.524 -0.370 RESID 58 (Q): 1.229 -0.077 1.911 0.528 -1.057 0.130 RESID 59 (I): -2.057 -0.176 1.769 0.503 -1.300 -0.277 RESID 60 (N): -3.474 -0.222 0.592 0.607 -0.064 -0.118 RESID 61 (E): -0.380 -0.094 0.731 0.247 -2.158 -0.232 RESID 62 (D): -1.260 -0.097 -0.362 0.178 -1.351 -0.074 RESID 63 (E): -1.438 0.261 ----- -1.581 ----- -0.217 DATA CS_STAT_INFO N RMS: 1.863 ppm Count: 60 Average Difference: 0.333 +/- 1.849 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 71 Average Difference: -0.067 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 59 Average Difference: 0.367 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 62 Average Difference: 0.095 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 45 Average Difference: 0.017 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 60 Average Difference: -0.184 +/- 0.561 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 119.987 3.333 RESID 2 (D): HA 4.620 4.620 4.730 -0.110 RESID 2 (D): C 175.130 175.130 176.872 -1.742 RESID 2 (D): CA 54.130 54.130 54.482 -0.352 RESID 2 (D): CB 40.570 40.570 42.185 -1.615 RESID 2 (D): H 8.560 8.560 8.406 0.154 RESID 3 (R): N 118.430 118.430 119.362 -0.932 RESID 3 (R): HA 4.170 4.170 4.391 -0.221 RESID 3 (R): C 175.600 175.600 176.700 -1.100 RESID 3 (R): CA 56.350 56.350 57.456 -1.106 RESID 3 (R): CB 30.820 30.820 30.691 0.129 RESID 3 (R): H 7.900 7.900 8.795 -0.895 RESID 4 (W): N 119.870 119.870 120.082 -0.212 RESID 4 (W): HA 4.660 4.660 4.529 0.131 RESID 4 (W): C 175.580 175.580 175.479 0.101 RESID 4 (W): CA 57.940 57.940 57.561 0.379 RESID 4 (W): CB 30.070 30.070 29.966 0.104 RESID 4 (W): H 7.640 7.640 7.799 -0.159 RESID 5 (Y): N 119.360 119.360 118.067 1.293 RESID 5 (Y): HA 4.500 4.500 4.423 0.077 RESID 5 (Y): C 175.530 175.530 175.703 -0.173 RESID 5 (Y): CA 58.090 58.090 58.869 -0.779 RESID 5 (Y): CB 38.710 38.710 38.706 0.004 RESID 5 (Y): H 7.600 7.600 7.650 -0.050 RESID 6 (L): N 121.770 121.770 123.904 -2.134 RESID 6 (L): HA 4.290 4.290 4.454 -0.164 RESID 6 (L): C 177.550 177.550 177.681 -0.131 RESID 6 (L): CA 55.450 55.450 54.249 1.201 RESID 6 (L): CB 42.200 42.200 43.919 -1.720 RESID 6 (L): H 7.810 7.810 8.291 -0.481 RESID 7 (G): N 107.610 107.610 105.845 1.765 RESID 7 (G): C 174.780 174.780 174.144 0.636 RESID 7 (G): CA 45.760 45.760 44.824 0.936 RESID 7 (G): H 7.780 7.780 8.326 -0.546 RESID 8 (G): N 108.050 108.050 107.148 0.902 RESID 8 (G): C 173.830 173.830 173.814 0.016 RESID 8 (G): CA 45.270 45.270 45.298 -0.028 RESID 8 (G): H 7.980 7.980 8.174 -0.194 RESID 9 (S): N 115.710 115.710 116.488 -0.778 RESID 9 (S): HA 4.790 4.790 4.859 -0.069 RESID 9 (S): CA 56.450 56.450 56.091 0.359 RESID 9 (S): CB 63.840 63.840 65.389 -1.549 RESID 9 (S): H 8.060 8.060 8.093 -0.033 RESID 10 (P): HA 4.480 4.480 4.537 -0.057 RESID 10 (P): C 177.070 177.070 176.850 0.220 RESID 10 (P): CA 63.640 63.640 62.864 0.776 RESID 10 (P): CB 32.140 32.140 32.411 -0.271 RESID 11 (K): N 120.270 120.270 120.948 -0.678 RESID 11 (K): HA 4.340 4.340 4.530 -0.190 RESID 11 (K): C 177.170 177.170 177.372 -0.202 RESID 11 (K): CA 56.770 56.770 55.348 1.422 RESID 11 (K): CB 33.040 33.040 33.026 0.014 RESID 11 (K): H 8.190 8.190 8.649 -0.459 RESID 12 (G): N 108.680 108.680 108.442 0.238 RESID 12 (G): C 174.030 174.030 174.300 -0.270 RESID 12 (G): CA 45.680 45.680 45.698 -0.018 RESID 12 (G): H 8.170 8.170 8.399 -0.229 RESID 13 (D): N 119.800 119.800 119.066 0.734 RESID 13 (D): HA 4.740 4.740 4.833 -0.093 RESID 13 (D): C 175.540 175.540 177.066 -1.526 RESID 13 (D): CA 53.860 53.860 54.637 -0.777 RESID 13 (D): CB 40.060 40.060 42.453 -2.393 RESID 13 (D): H 8.200 8.200 8.375 -0.175 RESID 14 (V): N 118.290 118.290 119.643 -1.353 RESID 14 (V): HA 4.210 4.210 4.442 -0.232 RESID 14 (V): C 175.290 175.290 173.857 1.433 RESID 14 (V): CA 62.050 62.050 61.276 0.774 RESID 14 (V): CB 33.130 33.130 34.539 -1.409 RESID 14 (V): H 7.830 7.830 7.455 0.375 RESID 15 (D): N 123.260 123.260 124.514 -1.254 RESID 15 (D): HA 4.920 4.920 5.209 -0.289 RESID 15 (D): CA 52.030 52.030 52.170 -0.140 RESID 15 (D): H 8.240 8.240 8.471 -0.231 RESID 16 (P): HA 4.440 4.440 4.747 -0.307 RESID 16 (P): C 177.160 177.160 178.209 -1.049 RESID 16 (P): CA 63.740 63.740 63.406 0.334 RESID 16 (P): CB 32.100 32.100 32.105 -0.005 RESID 17 (F): N 118.360 118.360 120.373 -2.013 RESID 17 (F): HA 4.550 4.550 4.270 0.280 RESID 17 (F): C 175.800 175.800 176.607 -0.807 RESID 17 (F): CA 58.580 58.580 61.756 -3.176 RESID 17 (F): CB 38.970 38.970 39.050 -0.080 RESID 17 (F): H 8.040 8.040 8.385 -0.345 RESID 18 (Y): N 118.160 118.160 118.614 -0.454 RESID 18 (Y): HA 4.350 4.350 3.901 0.449 RESID 18 (Y): C 174.860 174.860 177.283 -2.423 RESID 18 (Y): CA 58.340 58.340 62.061 -3.721 RESID 18 (Y): CB 38.500 38.500 38.222 0.278 RESID 18 (Y): H 7.250 7.250 8.041 -0.791 RESID 19 (Y): N 120.030 120.030 115.737 4.293 RESID 19 (Y): HA 4.440 4.440 4.048 0.392 RESID 19 (Y): C 176.550 176.550 178.016 -1.466 RESID 19 (Y): CA 58.700 58.700 61.047 -2.346 RESID 19 (Y): CB 38.580 38.580 38.333 0.247 RESID 19 (Y): H 7.420 7.420 8.290 -0.870 RESID 20 (D): N 119.720 119.720 118.403 1.317 RESID 20 (D): HA 4.650 4.650 4.533 0.117 RESID 20 (D): C 175.290 175.290 177.561 -2.271 RESID 20 (D): CA 53.900 53.900 55.063 -1.163 RESID 20 (D): CB 39.170 39.170 40.219 -1.049 RESID 20 (D): H 7.950 7.950 8.637 -0.687 RESID 21 (Y): N 120.490 120.490 120.547 -0.057 RESID 21 (Y): HA 4.460 4.460 3.563 0.897 RESID 21 (Y): C 175.870 175.870 176.323 -0.453 RESID 21 (Y): CA 59.130 59.130 61.552 -2.422 RESID 21 (Y): CB 40.110 40.110 38.121 1.989 RESID 21 (Y): H 7.860 7.860 7.666 0.194 RESID 22 (E): N 119.820 119.820 116.341 3.479 RESID 22 (E): HA 3.980 3.980 3.810 0.170 RESID 22 (E): C 176.530 176.530 179.026 -2.496 RESID 22 (E): CA 57.240 57.240 58.889 -1.649 RESID 22 (E): CB 30.940 30.940 29.207 1.733 RESID 22 (E): H 8.060 8.060 8.286 -0.226 RESID 23 (T): N 113.570 113.570 116.798 -3.228 RESID 23 (T): HA 4.350 4.350 4.080 0.270 RESID 23 (T): C 175.290 175.290 176.206 -0.916 RESID 23 (T): CA 63.220 63.220 65.355 -2.135 RESID 23 (T): CB 69.060 69.060 68.320 0.740 RESID 23 (T): H 7.880 7.880 7.665 0.215 RESID 24 (V): N 120.180 120.180 120.369 -0.189 RESID 24 (V): HA 4.070 4.070 3.570 0.500 RESID 24 (V): C 176.430 176.430 177.239 -0.809 RESID 24 (V): CA 63.870 63.870 65.388 -1.518 RESID 24 (V): CB 32.110 32.110 31.254 0.856 RESID 24 (V): H 7.840 7.840 7.535 0.305 RESID 25 (R): N 120.980 120.980 118.991 1.989 RESID 25 (R): HA 4.340 4.340 4.032 0.308 RESID 25 (R): C 176.490 176.490 177.358 -0.868 RESID 25 (R): CA 57.390 57.390 59.110 -1.720 RESID 25 (R): CB 30.460 30.460 30.106 0.354 RESID 25 (R): H 8.070 8.070 7.549 0.521 RESID 26 (N): N 117.950 117.950 115.754 2.196 RESID 26 (N): HA 4.120 4.120 4.742 -0.622 RESID 26 (N): C 176.180 176.180 177.186 -1.006 RESID 26 (N): CA 54.040 54.040 53.211 0.829 RESID 26 (N): CB 38.720 38.720 37.877 0.843 RESID 26 (N): H 8.180 8.180 7.866 0.314 RESID 27 (G): N 108.190 108.190 109.245 -1.055 RESID 27 (G): C 174.840 174.840 175.675 -0.835 RESID 27 (G): CA 47.020 47.020 47.267 -0.247 RESID 27 (G): H 8.340 8.340 8.730 -0.390 RESID 28 (G): N 107.970 107.970 109.146 -1.176 RESID 28 (G): C 175.030 175.030 176.053 -1.023 RESID 28 (G): CA 47.330 47.330 46.941 0.389 RESID 28 (G): H 8.390 8.390 7.929 0.461 RESID 29 (L): N 120.290 120.290 122.929 -2.639 RESID 29 (L): HA 4.160 4.160 4.081 0.079 RESID 29 (L): C 178.420 178.420 179.160 -0.740 RESID 29 (L): CA 57.890 57.890 57.546 0.344 RESID 29 (L): CB 41.610 41.610 41.426 0.184 RESID 29 (L): H 7.960 7.960 7.808 0.152 RESID 30 (I): N 117.620 117.620 119.252 -1.632 RESID 30 (I): HA 3.770 3.770 3.608 0.162 RESID 30 (I): C 177.220 177.220 178.175 -0.955 RESID 30 (I): CA 65.040 65.040 65.255 -0.215 RESID 30 (I): CB 37.170 37.170 37.898 -0.728 RESID 30 (I): H 7.820 7.820 7.638 0.182 RESID 31 (F): N 118.210 118.210 120.668 -2.458 RESID 31 (F): HA 4.270 4.270 4.014 0.256 RESID 31 (F): C 176.770 176.770 176.853 -0.083 RESID 31 (F): CA 61.430 61.430 61.662 -0.232 RESID 31 (F): CB 38.930 38.930 39.041 -0.111 RESID 31 (F): H 8.000 8.000 8.089 -0.089 RESID 32 (A): N 119.920 119.920 121.134 -1.214 RESID 32 (A): HA 3.960 3.960 3.885 0.075 RESID 32 (A): C 178.780 178.780 179.589 -0.809 RESID 32 (A): CA 55.460 55.460 55.309 0.151 RESID 32 (A): CB 18.340 18.340 17.931 0.409 RESID 32 (A): H 8.300 8.300 8.566 -0.266 RESID 33 (G): N 103.760 103.760 106.833 -3.073 RESID 33 (G): C 174.770 174.770 176.126 -1.356 RESID 33 (G): CA 47.590 47.590 46.966 0.624 RESID 33 (G): H 8.460 8.460 7.815 0.645 RESID 34 (L): N 120.970 120.970 122.294 -1.324 RESID 34 (L): HA 4.110 4.110 3.955 0.155 RESID 34 (L): C 177.970 177.970 178.740 -0.770 RESID 34 (L): CA 57.820 57.820 57.231 0.589 RESID 34 (L): CB 42.120 42.120 41.570 0.550 RESID 34 (L): H 8.380 8.380 7.415 0.965 RESID 35 (A): N 120.350 120.350 122.586 -2.236 RESID 35 (A): HA 3.830 3.830 3.793 0.037 RESID 35 (A): C 178.710 178.710 179.357 -0.647 RESID 35 (A): CA 55.580 55.580 54.885 0.695 RESID 35 (A): CB 17.620 17.620 17.859 -0.239 RESID 35 (A): H 8.450 8.450 7.762 0.688 RESID 36 (F): N 116.680 116.680 119.370 -2.690 RESID 36 (F): HA 4.170 4.170 4.082 0.088 RESID 36 (F): C 174.170 174.170 177.316 -3.146 RESID 36 (F): CA 61.470 61.470 61.365 0.105 RESID 36 (F): CB 39.490 39.490 39.292 0.198 RESID 36 (F): H 8.280 8.280 8.120 0.160 RESID 37 (I): N 117.950 117.950 119.021 -1.071 RESID 37 (I): HA 3.600 3.600 3.417 0.183 RESID 37 (I): C 177.470 177.470 177.718 -0.248 RESID 37 (I): CA 64.910 64.910 65.520 -0.610 RESID 37 (I): H 8.180 8.180 7.660 0.520 RESID 38 (V): N 119.230 119.230 118.823 0.407 RESID 38 (V): HA 3.510 3.510 3.479 0.031 RESID 38 (V): C 177.870 177.870 177.967 -0.097 RESID 38 (V): CA 67.650 67.650 66.635 1.015 RESID 38 (V): H 8.590 8.590 7.546 1.044 RESID 39 (G): N 106.730 106.730 106.426 0.304 RESID 39 (G): C 174.730 174.730 175.529 -0.799 RESID 39 (G): CA 48.110 48.110 47.078 1.032 RESID 39 (G): H 8.700 8.700 7.463 1.237 RESID 40 (L): N 121.450 121.450 122.257 -0.807 RESID 40 (L): HA 4.000 4.000 3.779 0.221 RESID 40 (L): C 178.720 178.720 178.680 0.040 RESID 40 (L): CA 58.410 58.410 57.012 1.398 RESID 40 (L): CB 41.320 41.320 41.607 -0.287 RESID 40 (L): H 8.460 8.460 6.912 1.548 RESID 41 (L): N 118.700 118.700 118.747 -0.047 RESID 41 (L): HA 4.070 4.070 3.916 0.154 RESID 41 (L): C 180.010 180.010 179.133 0.877 RESID 41 (L): CA 58.530 58.530 57.717 0.813 RESID 41 (L): CB 41.340 41.340 41.482 -0.142 RESID 41 (L): H 8.400 8.400 7.239 1.161 RESID 42 (I): N 120.890 120.890 117.796 3.094 RESID 42 (I): HA 3.640 3.640 3.714 -0.074 RESID 42 (I): C 178.570 178.570 178.381 0.189 RESID 42 (I): CA 66.120 66.120 64.744 1.376 RESID 42 (I): H 8.630 8.630 7.066 1.564 RESID 43 (L): N 121.160 121.160 119.229 1.931 RESID 43 (L): HA 3.980 3.980 3.943 0.037 RESID 43 (L): C 179.710 179.710 179.130 0.580 RESID 43 (L): CA 58.680 58.680 57.604 1.076 RESID 43 (L): CB 42.230 42.230 41.423 0.807 RESID 43 (L): H 8.440 8.440 7.245 1.195 RESID 44 (L): N 118.620 118.620 117.950 0.670 RESID 44 (L): HA 4.110 4.110 4.013 0.097 RESID 44 (L): C 179.200 179.200 179.177 0.023 RESID 44 (L): CA 58.320 58.320 57.606 0.714 RESID 44 (L): CB 41.580 41.580 40.483 1.097 RESID 44 (L): H 9.010 9.010 7.554 1.456 RESID 45 (S): N 114.640 114.640 113.865 0.775 RESID 45 (S): HA 4.170 4.170 4.206 -0.036 RESID 45 (S): C 174.860 174.860 177.224 -2.364 RESID 45 (S): CA 62.490 62.490 61.590 0.900 RESID 45 (S): H 8.510 8.510 7.742 0.768 RESID 46 (R): N 121.410 121.410 122.490 -1.080 RESID 46 (R): HA 4.440 4.440 4.106 0.334 RESID 46 (R): C 178.870 178.870 177.774 1.096 RESID 46 (R): CA 59.310 59.310 59.025 0.285 RESID 46 (R): H 8.240 8.240 7.644 0.596 RESID 47 (R): N 118.110 118.110 118.868 -0.758 RESID 47 (R): HA 4.210 4.210 4.001 0.209 RESID 47 (R): C 178.120 178.120 178.124 -0.004 RESID 47 (R): CA 58.010 58.010 59.324 -1.314 RESID 47 (R): H 8.070 8.070 7.550 0.520 RESID 48 (F): N 117.120 117.120 117.983 -0.863 RESID 48 (F): HA 4.690 4.690 4.217 0.473 RESID 48 (F): C 176.740 176.740 176.839 -0.099 RESID 48 (F): CA 59.630 59.630 61.000 -1.370 RESID 48 (F): CB 38.750 38.750 39.143 -0.393 RESID 48 (F): H 8.250 8.250 7.778 0.472 RESID 49 (R): N 118.640 118.640 118.493 0.147 RESID 49 (R): HA 4.470 4.470 4.132 0.338 RESID 49 (R): C 177.080 177.080 178.308 -1.228 RESID 49 (R): CA 57.400 57.400 57.819 -0.419 RESID 49 (R): CB 28.850 28.850 30.919 -2.069 RESID 49 (R): H 8.130 8.130 7.784 0.346 RESID 50 (S): N 115.030 115.030 112.399 2.631 RESID 50 (S): HA 4.530 4.530 4.244 0.286 RESID 50 (S): C 175.650 175.650 175.549 0.101 RESID 50 (S): CA 59.260 59.260 60.485 -1.225 RESID 50 (S): CB 63.950 63.950 63.688 0.262 RESID 50 (S): H 8.150 8.150 8.573 -0.423 RESID 51 (G): N 110.280 110.280 107.118 3.162 RESID 51 (G): C 174.880 174.880 173.814 1.066 RESID 51 (G): CA 45.870 45.870 44.680 1.190 RESID 51 (G): H 8.210 8.210 7.756 0.454 RESID 52 (G): N 108.120 108.120 109.210 -1.090 RESID 52 (G): C 174.090 174.090 173.845 0.245 RESID 52 (G): CA 45.580 45.580 44.347 1.232 RESID 52 (G): H 8.190 8.190 7.599 0.591 RESID 53 (N): N 118.240 118.240 118.794 -0.554 RESID 53 (N): HA 4.760 4.760 4.427 0.333 RESID 53 (N): C 175.160 175.160 173.858 1.302 RESID 53 (N): CA 53.660 53.660 53.620 0.040 RESID 53 (N): CB 39.170 39.170 38.551 0.619 RESID 53 (N): H 8.220 8.220 8.483 -0.263 RESID 54 (K): N 120.890 120.890 121.064 -0.174 RESID 54 (K): HA 4.370 4.370 4.380 -0.010 RESID 54 (K): C 176.410 176.410 175.504 0.906 RESID 54 (K): CA 56.420 56.420 55.891 0.529 RESID 54 (K): CB 29.790 29.790 34.437 -4.647 RESID 54 (K): H 8.180 8.180 8.285 -0.105 RESID 55 (K): N 121.250 121.250 122.038 -0.788 RESID 55 (K): HA 4.370 4.370 4.313 0.057 RESID 55 (K): C 176.730 176.730 177.604 -0.874 RESID 55 (K): CA 56.620 56.620 57.591 -0.971 RESID 55 (K): CB 33.010 33.010 32.761 0.249 RESID 55 (K): H 8.140 8.140 8.766 -0.626 RESID 56 (R): N 120.300 120.300 119.884 0.416 RESID 56 (R): HA 4.400 4.400 4.118 0.282 RESID 56 (R): C 175.870 175.870 177.501 -1.631 RESID 56 (R): CA 56.700 56.700 58.067 -1.367 RESID 56 (R): CB 31.130 31.130 30.087 1.043 RESID 56 (R): H 8.110 8.110 8.199 -0.089 RESID 57 (R): N 119.150 119.150 117.567 1.583 RESID 57 (R): HA 4.360 4.360 4.093 0.267 RESID 57 (R): C 175.940 175.940 176.858 -0.918 RESID 57 (R): CA 56.370 56.370 58.088 -1.718 RESID 57 (R): CB 30.970 30.970 30.480 0.490 RESID 57 (R): H 8.010 8.010 7.975 0.035 RESID 58 (Q): N 119.980 119.980 117.384 2.596 RESID 58 (Q): HA 4.400 4.400 4.488 -0.088 RESID 58 (Q): C 175.930 175.930 174.256 1.674 RESID 58 (Q): CA 55.810 55.810 55.287 0.523 RESID 58 (Q): CB 29.790 29.790 29.985 -0.195 RESID 58 (Q): H 8.120 8.120 7.768 0.352 RESID 59 (I): N 121.470 121.470 123.124 -1.654 RESID 59 (I): HA 4.200 4.200 4.239 -0.039 RESID 59 (I): C 175.930 175.930 175.437 0.493 RESID 59 (I): CA 61.560 61.560 60.344 1.216 RESID 59 (I): CB 38.810 38.810 39.764 -0.954 RESID 59 (I): H 8.060 8.060 8.234 -0.174 RESID 60 (N): N 122.180 122.180 124.705 -2.525 RESID 60 (N): HA 4.810 4.810 4.663 0.147 RESID 60 (N): C 175.090 175.090 174.420 0.670 RESID 60 (N): CA 53.460 53.460 53.944 -0.484 RESID 60 (N): CB 39.260 39.260 38.922 0.338 RESID 60 (N): H 8.410 8.410 8.514 -0.104 RESID 61 (E): N 121.650 121.650 122.123 -0.473 RESID 61 (E): HA 4.400 4.400 4.433 -0.033 RESID 61 (E): C 175.830 175.830 175.490 0.340 RESID 61 (E): CA 56.110 56.110 55.892 0.219 RESID 61 (E): CB 29.750 29.750 31.259 -1.509 RESID 61 (E): H 8.360 8.360 8.097 0.263 RESID 62 (D): N 121.230 121.230 123.015 -1.785 RESID 62 (D): HA 4.680 4.680 4.474 0.206 RESID 62 (D): C 175.930 175.930 175.625 0.305 RESID 62 (D): CA 54.100 54.100 55.714 -1.614 RESID 62 (D): CB 40.610 40.610 41.212 -0.601 RESID 62 (D): H 8.350 8.350 8.655 -0.305 RESID 63 (E): N 122.180 122.180 119.929 2.251 RESID 63 (E): HA 4.690 4.690 4.526 0.164 RESID 63 (E): CA 53.910 53.910 54.759 -0.849 RESID 63 (E): H 8.140 8.140 8.362 -0.222 N HA C CA CB H RESID 3 (R): -0.932 -0.221 -1.100 -1.106 0.129 -0.895 RESID 4 (W): -0.212 0.131 0.101 0.379 0.104 -0.159 RESID 5 (Y): 1.293 0.077 -0.173 -0.779 0.004 -0.050 RESID 6 (L): -2.134 -0.164 -0.131 1.201 -1.720 -0.481 RESID 7 (G): 1.765 ----- 0.636 0.936 ----- -0.546 RESID 8 (G): 0.902 ----- 0.016 -0.028 ----- -0.194 RESID 9 (S): -0.778 -0.069 ----- 0.359 -1.549 -0.033 RESID 10 (P): ----- -0.057 0.220 0.776 -0.271 ----- RESID 11 (K): -0.678 -0.190 -0.202 1.422 0.014 -0.459 RESID 12 (G): 0.238 ----- -0.270 -0.018 ----- -0.229 RESID 13 (D): 0.734 -0.093 -1.526 -0.777 -2.393 -0.175 RESID 14 (V): -1.353 -0.232 1.433 0.774 -1.409 0.375 RESID 15 (D): -1.254 -0.289 ----- -0.140 ----- -0.231 RESID 16 (P): ----- -0.307 -1.049 0.334 -0.005 ----- RESID 17 (F): -2.013 0.280 -0.807 -3.176 -0.080 -0.345 RESID 18 (Y): -0.454 0.449 -2.423 -3.721 0.278 -0.791 RESID 19 (Y): 4.293 0.392 -1.466 -2.346 0.247 -0.870 RESID 20 (D): 1.317 0.117 -2.271 -1.163 -1.049 -0.687 RESID 21 (Y): -0.057 0.897 -0.453 -2.422 1.989 0.194 RESID 22 (E): 3.479 0.170 -2.496 -1.649 1.733 -0.226 RESID 23 (T): -3.228 0.270 -0.916 -2.135 0.740 0.215 RESID 24 (V): -0.189 0.500 -0.809 -1.518 0.856 0.305 RESID 25 (R): 1.989 0.308 -0.868 -1.720 0.354 0.521 RESID 26 (N): 2.196 -0.622 -1.006 0.829 0.843 0.314 RESID 27 (G): -1.055 ----- -0.835 -0.247 ----- -0.390 RESID 28 (G): -1.176 ----- -1.023 0.389 ----- 0.461 RESID 29 (L): -2.639 0.079 -0.740 0.344 0.184 0.152 RESID 30 (I): -1.632 0.162 -0.955 -0.215 -0.728 0.182 RESID 31 (F): -2.458 0.256 -0.083 -0.232 -0.111 -0.089 RESID 32 (A): -1.214 0.075 -0.809 0.151 0.409 -0.266 RESID 33 (G): -3.073 ----- -1.356 0.624 ----- 0.645 RESID 34 (L): -1.324 0.155 -0.770 0.589 0.550 0.965 RESID 35 (A): -2.236 0.037 -0.647 0.695 -0.239 0.688 RESID 36 (F): -2.690 0.088 -3.146 0.105 0.198 0.160 RESID 37 (I): -1.071 0.183 -0.248 -0.610 ----- 0.520 RESID 38 (V): 0.407 0.031 -0.097 1.015 ----- 1.044 RESID 39 (G): 0.304 ----- -0.799 1.032 ----- 1.237 RESID 40 (L): -0.807 0.221 0.040 1.398 -0.287 1.548 RESID 41 (L): -0.047 0.154 0.877 0.813 -0.142 1.161 RESID 42 (I): 3.094 -0.074 0.189 1.376 ----- 1.564 RESID 43 (L): 1.931 0.037 0.580 1.076 0.807 1.195 RESID 44 (L): 0.670 0.097 0.023 0.714 1.097 1.456 RESID 45 (S): 0.775 -0.036 -2.364 0.900 ----- 0.768 RESID 46 (R): -1.080 0.334 1.096 0.285 ----- 0.596 RESID 47 (R): -0.758 0.209 -0.004 -1.314 ----- 0.520 RESID 48 (F): -0.863 0.473 -0.099 -1.370 -0.393 0.472 RESID 49 (R): 0.147 0.338 -1.228 -0.419 -2.069 0.346 RESID 50 (S): 2.631 0.286 0.101 -1.225 0.262 -0.423 RESID 51 (G): 3.162 ----- 1.066 1.190 ----- 0.454 RESID 52 (G): -1.090 ----- 0.245 1.232 ----- 0.591 RESID 53 (N): -0.554 0.333 1.302 0.040 0.619 -0.263 RESID 54 (K): -0.174 -0.010 0.906 0.529 -4.647 -0.105 RESID 55 (K): -0.788 0.057 -0.874 -0.971 0.249 -0.626 RESID 56 (R): 0.416 0.282 -1.631 -1.367 1.043 -0.089 RESID 57 (R): 1.583 0.267 -0.918 -1.718 0.490 0.035 RESID 58 (Q): 2.596 -0.088 1.674 0.523 -0.195 0.352 RESID 59 (I): -1.654 -0.039 0.493 1.216 -0.954 -0.174 RESID 60 (N): -2.525 0.147 0.670 -0.484 0.338 -0.104 RESID 61 (E): -0.473 -0.033 0.340 0.219 -1.509 0.263 RESID 62 (D): -1.785 0.206 0.305 -1.614 -0.601 -0.305 RESID 63 (E): 2.251 0.164 ----- -0.849 ----- -0.222 DATA CS_STAT_INFO N RMS: 1.784 ppm Count: 60 Average Difference: 0.082 +/- 1.798 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 71 Average Difference: -0.133 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 59 Average Difference: 0.441 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 62 Average Difference: 0.197 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 45 Average Difference: 0.187 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 60 Average Difference: -0.167 +/- 0.596 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 122.080 1.240 RESID 2 (D): HA 4.620 4.620 4.554 0.066 RESID 2 (D): C 175.130 175.130 175.277 -0.147 RESID 2 (D): CA 54.130 54.130 53.490 0.639 RESID 2 (D): CB 40.570 40.570 40.356 0.214 RESID 2 (D): H 8.560 8.560 8.275 0.285 RESID 3 (R): N 118.430 118.430 123.932 -5.502 RESID 3 (R): HA 4.170 4.170 4.176 -0.006 RESID 3 (R): C 175.600 175.600 176.231 -0.631 RESID 3 (R): CA 56.350 56.350 55.602 0.748 RESID 3 (R): CB 30.820 30.820 31.026 -0.206 RESID 3 (R): H 7.900 7.900 7.862 0.038 RESID 4 (W): N 119.870 119.870 119.800 0.070 RESID 4 (W): HA 4.660 4.660 4.754 -0.094 RESID 4 (W): C 175.580 175.580 175.317 0.263 RESID 4 (W): CA 57.940 57.940 56.504 1.436 RESID 4 (W): CB 30.070 30.070 29.311 0.759 RESID 4 (W): H 7.640 7.640 8.478 -0.838 RESID 5 (Y): N 119.360 119.360 119.860 -0.500 RESID 5 (Y): HA 4.500 4.500 4.629 -0.129 RESID 5 (Y): C 175.530 175.530 175.951 -0.421 RESID 5 (Y): CA 58.090 58.090 57.277 0.813 RESID 5 (Y): CB 38.710 38.710 38.432 0.278 RESID 5 (Y): H 7.600 7.600 7.678 -0.078 RESID 6 (L): N 121.770 121.770 125.206 -3.436 RESID 6 (L): HA 4.290 4.290 4.192 0.097 RESID 6 (L): C 177.550 177.550 178.310 -0.760 RESID 6 (L): CA 55.450 55.450 55.466 -0.016 RESID 6 (L): CB 42.200 42.200 42.529 -0.329 RESID 6 (L): H 7.810 7.810 8.628 -0.818 RESID 7 (G): N 107.610 107.610 105.309 2.301 RESID 7 (G): C 174.780 174.780 175.288 -0.508 RESID 7 (G): CA 45.760 45.760 44.756 1.004 RESID 7 (G): H 7.780 7.780 8.172 -0.392 RESID 8 (G): N 108.050 108.050 106.185 1.865 RESID 8 (G): C 173.830 173.830 174.524 -0.694 RESID 8 (G): CA 45.270 45.270 44.795 0.475 RESID 8 (G): H 7.980 7.980 8.183 -0.203 RESID 9 (S): N 115.710 115.710 116.361 -0.651 RESID 9 (S): HA 4.790 4.790 4.786 0.004 RESID 9 (S): CA 56.450 56.450 56.176 0.274 RESID 9 (S): CB 63.840 63.840 64.106 -0.266 RESID 9 (S): H 8.060 8.060 7.898 0.162 RESID 10 (P): HA 4.480 4.480 4.406 0.074 RESID 10 (P): C 177.070 177.070 177.675 -0.605 RESID 10 (P): CA 63.640 63.640 64.174 -0.534 RESID 10 (P): CB 32.140 32.140 32.120 0.020 RESID 11 (K): N 120.270 120.270 118.399 1.871 RESID 11 (K): HA 4.340 4.340 4.227 0.113 RESID 11 (K): C 177.170 177.170 177.015 0.155 RESID 11 (K): CA 56.770 56.770 56.592 0.178 RESID 11 (K): CB 33.040 33.040 32.567 0.473 RESID 11 (K): H 8.190 8.190 8.166 0.024 RESID 12 (G): N 108.680 108.680 108.087 0.593 RESID 12 (G): C 174.030 174.030 173.503 0.527 RESID 12 (G): CA 45.680 45.680 44.897 0.783 RESID 12 (G): H 8.170 8.170 7.844 0.326 RESID 13 (D): N 119.800 119.800 120.327 -0.527 RESID 13 (D): HA 4.740 4.740 4.670 0.070 RESID 13 (D): C 175.540 175.540 176.029 -0.489 RESID 13 (D): CA 53.860 53.860 54.596 -0.737 RESID 13 (D): CB 40.060 40.060 41.148 -1.088 RESID 13 (D): H 8.200 8.200 8.034 0.166 RESID 14 (V): N 118.290 118.290 121.134 -2.844 RESID 14 (V): HA 4.210 4.210 4.573 -0.363 RESID 14 (V): C 175.290 175.290 174.118 1.172 RESID 14 (V): CA 62.050 62.050 60.518 1.532 RESID 14 (V): CB 33.130 33.130 35.278 -2.148 RESID 14 (V): H 7.830 7.830 7.973 -0.143 RESID 15 (D): N 123.260 123.260 119.983 3.277 RESID 15 (D): HA 4.920 4.920 5.084 -0.164 RESID 15 (D): CA 52.030 52.030 52.217 -0.187 RESID 15 (D): H 8.240 8.240 8.508 -0.268 RESID 16 (P): HA 4.440 4.440 4.748 -0.308 RESID 16 (P): C 177.160 177.160 177.456 -0.296 RESID 16 (P): CA 63.740 63.740 62.342 1.398 RESID 16 (P): CB 32.100 32.100 31.299 0.801 RESID 17 (F): N 118.360 118.360 119.444 -1.084 RESID 17 (F): HA 4.550 4.550 4.110 0.440 RESID 17 (F): C 175.800 175.800 177.275 -1.475 RESID 17 (F): CA 58.580 58.580 62.665 -4.085 RESID 17 (F): CB 38.970 38.970 38.667 0.303 RESID 17 (F): H 8.040 8.040 8.294 -0.254 RESID 18 (Y): N 118.160 118.160 117.298 0.862 RESID 18 (Y): HA 4.350 4.350 4.141 0.209 RESID 18 (Y): C 174.860 174.860 178.002 -3.142 RESID 18 (Y): CA 58.340 58.340 62.121 -3.781 RESID 18 (Y): CB 38.500 38.500 37.791 0.709 RESID 18 (Y): H 7.250 7.250 8.185 -0.935 RESID 19 (Y): N 120.030 120.030 118.931 1.099 RESID 19 (Y): HA 4.440 4.440 4.196 0.244 RESID 19 (Y): C 176.550 176.550 177.324 -0.774 RESID 19 (Y): CA 58.700 58.700 60.891 -2.191 RESID 19 (Y): CB 38.580 38.580 38.626 -0.046 RESID 19 (Y): H 7.420 7.420 8.176 -0.756 RESID 20 (D): N 119.720 119.720 118.951 0.769 RESID 20 (D): HA 4.650 4.650 4.372 0.278 RESID 20 (D): C 175.290 175.290 178.210 -2.920 RESID 20 (D): CA 53.900 53.900 56.008 -2.108 RESID 20 (D): CB 39.170 39.170 40.184 -1.014 RESID 20 (D): H 7.950 7.950 8.798 -0.848 RESID 21 (Y): N 120.490 120.490 120.353 0.137 RESID 21 (Y): HA 4.460 4.460 4.086 0.374 RESID 21 (Y): C 175.870 175.870 176.532 -0.662 RESID 21 (Y): CA 59.130 59.130 61.730 -2.600 RESID 21 (Y): CB 40.110 40.110 38.584 1.526 RESID 21 (Y): H 7.860 7.860 8.024 -0.164 RESID 22 (E): N 119.820 119.820 116.492 3.328 RESID 22 (E): HA 3.980 3.980 3.885 0.095 RESID 22 (E): C 176.530 176.530 178.959 -2.429 RESID 22 (E): CA 57.240 57.240 58.889 -1.649 RESID 22 (E): CB 30.940 30.940 29.506 1.434 RESID 22 (E): H 8.060 8.060 8.073 -0.013 RESID 23 (T): N 113.570 113.570 112.852 0.718 RESID 23 (T): HA 4.350 4.350 3.941 0.409 RESID 23 (T): C 175.290 175.290 176.320 -1.030 RESID 23 (T): CA 63.220 63.220 65.197 -1.977 RESID 23 (T): CB 69.060 69.060 68.650 0.410 RESID 23 (T): H 7.880 7.880 7.482 0.398 RESID 24 (V): N 120.180 120.180 121.327 -1.147 RESID 24 (V): HA 4.070 4.070 3.496 0.574 RESID 24 (V): C 176.430 176.430 177.172 -0.742 RESID 24 (V): CA 63.870 63.870 65.409 -1.539 RESID 24 (V): CB 32.110 32.110 31.323 0.787 RESID 24 (V): H 7.840 7.840 7.558 0.282 RESID 25 (R): N 120.980 120.980 119.058 1.922 RESID 25 (R): HA 4.340 4.340 4.013 0.327 RESID 25 (R): C 176.490 176.490 177.806 -1.316 RESID 25 (R): CA 57.390 57.390 58.976 -1.586 RESID 25 (R): CB 30.460 30.460 29.918 0.542 RESID 25 (R): H 8.070 8.070 7.362 0.708 RESID 26 (N): N 117.950 117.950 116.244 1.706 RESID 26 (N): HA 4.120 4.120 4.773 -0.653 RESID 26 (N): C 176.180 176.180 177.086 -0.906 RESID 26 (N): CA 54.040 54.040 53.367 0.673 RESID 26 (N): CB 38.720 38.720 38.873 -0.153 RESID 26 (N): H 8.180 8.180 7.818 0.362 RESID 27 (G): N 108.190 108.190 108.573 -0.383 RESID 27 (G): C 174.840 174.840 175.575 -0.735 RESID 27 (G): CA 47.020 47.020 47.305 -0.285 RESID 27 (G): H 8.340 8.340 8.765 -0.425 RESID 28 (G): N 107.970 107.970 109.368 -1.398 RESID 28 (G): C 175.030 175.030 176.039 -1.009 RESID 28 (G): CA 47.330 47.330 46.825 0.505 RESID 28 (G): H 8.390 8.390 7.942 0.448 RESID 29 (L): N 120.290 120.290 122.756 -2.466 RESID 29 (L): HA 4.160 4.160 4.037 0.123 RESID 29 (L): C 178.420 178.420 179.012 -0.592 RESID 29 (L): CA 57.890 57.890 57.557 0.333 RESID 29 (L): CB 41.610 41.610 41.935 -0.326 RESID 29 (L): H 7.960 7.960 7.756 0.204 RESID 30 (I): N 117.620 117.620 119.110 -1.490 RESID 30 (I): HA 3.770 3.770 3.714 0.056 RESID 30 (I): C 177.220 177.220 178.313 -1.093 RESID 30 (I): CA 65.040 65.040 64.480 0.560 RESID 30 (I): CB 37.170 37.170 37.298 -0.128 RESID 30 (I): H 7.820 7.820 7.683 0.137 RESID 31 (F): N 118.210 118.210 121.185 -2.975 RESID 31 (F): HA 4.270 4.270 4.054 0.216 RESID 31 (F): C 176.770 176.770 177.016 -0.246 RESID 31 (F): CA 61.430 61.430 61.899 -0.469 RESID 31 (F): CB 38.930 38.930 38.885 0.045 RESID 31 (F): H 8.000 8.000 8.299 -0.299 RESID 32 (A): N 119.920 119.920 121.200 -1.280 RESID 32 (A): HA 3.960 3.960 3.892 0.068 RESID 32 (A): C 178.780 178.780 179.602 -0.822 RESID 32 (A): CA 55.460 55.460 55.357 0.103 RESID 32 (A): CB 18.340 18.340 17.926 0.414 RESID 32 (A): H 8.300 8.300 8.616 -0.316 RESID 33 (G): N 103.760 103.760 106.805 -3.045 RESID 33 (G): C 174.770 174.770 176.147 -1.377 RESID 33 (G): CA 47.590 47.590 46.972 0.618 RESID 33 (G): H 8.460 8.460 7.839 0.621 RESID 34 (L): N 120.970 120.970 122.343 -1.373 RESID 34 (L): HA 4.110 4.110 3.968 0.142 RESID 34 (L): C 177.970 177.970 178.777 -0.807 RESID 34 (L): CA 57.820 57.820 57.241 0.579 RESID 34 (L): CB 42.120 42.120 41.591 0.529 RESID 34 (L): H 8.380 8.380 7.470 0.910 RESID 35 (A): N 120.350 120.350 122.606 -2.256 RESID 35 (A): HA 3.830 3.830 3.795 0.035 RESID 35 (A): C 178.710 178.710 179.375 -0.665 RESID 35 (A): CA 55.580 55.580 54.886 0.694 RESID 35 (A): CB 17.620 17.620 17.854 -0.234 RESID 35 (A): H 8.450 8.450 7.914 0.536 RESID 36 (F): N 116.680 116.680 119.384 -2.704 RESID 36 (F): HA 4.170 4.170 4.086 0.084 RESID 36 (F): C 174.170 174.170 177.338 -3.168 RESID 36 (F): CA 61.470 61.470 61.390 0.080 RESID 36 (F): CB 39.490 39.490 39.301 0.189 RESID 36 (F): H 8.280 8.280 8.162 0.118 RESID 37 (I): N 117.950 117.950 118.998 -1.048 RESID 37 (I): HA 3.600 3.600 3.474 0.126 RESID 37 (I): C 177.470 177.470 177.767 -0.297 RESID 37 (I): CA 64.910 64.910 65.398 -0.488 RESID 37 (I): H 8.180 8.180 7.709 0.471 RESID 38 (V): N 119.230 119.230 118.687 0.543 RESID 38 (V): HA 3.510 3.510 3.542 -0.032 RESID 38 (V): C 177.870 177.870 178.229 -0.359 RESID 38 (V): CA 67.650 67.650 66.806 0.844 RESID 38 (V): H 8.590 8.590 7.638 0.952 RESID 39 (G): N 106.730 106.730 106.822 -0.092 RESID 39 (G): C 174.730 174.730 175.661 -0.931 RESID 39 (G): CA 48.110 48.110 47.129 0.981 RESID 39 (G): H 8.700 8.700 7.495 1.205 RESID 40 (L): N 121.450 121.450 122.827 -1.377 RESID 40 (L): HA 4.000 4.000 3.907 0.093 RESID 40 (L): C 178.720 178.720 178.223 0.497 RESID 40 (L): CA 58.410 58.410 56.862 1.548 RESID 40 (L): CB 41.320 41.320 41.740 -0.421 RESID 40 (L): H 8.460 8.460 6.917 1.543 RESID 41 (L): N 118.700 118.700 118.422 0.278 RESID 41 (L): HA 4.070 4.070 3.903 0.167 RESID 41 (L): C 180.010 180.010 179.179 0.831 RESID 41 (L): CA 58.530 58.530 57.746 0.784 RESID 41 (L): CB 41.340 41.340 41.248 0.092 RESID 41 (L): H 8.400 8.400 7.303 1.097 RESID 42 (I): N 120.890 120.890 117.753 3.137 RESID 42 (I): HA 3.640 3.640 3.725 -0.085 RESID 42 (I): C 178.570 178.570 178.272 0.298 RESID 42 (I): CA 66.120 66.120 63.968 2.152 RESID 42 (I): H 8.630 8.630 7.100 1.530 RESID 43 (L): N 121.160 121.160 119.258 1.902 RESID 43 (L): HA 3.980 3.980 3.951 0.029 RESID 43 (L): C 179.710 179.710 179.296 0.414 RESID 43 (L): CA 58.680 58.680 57.518 1.162 RESID 43 (L): CB 42.230 42.230 41.417 0.813 RESID 43 (L): H 8.440 8.440 7.397 1.043 RESID 44 (L): N 118.620 118.620 118.849 -0.229 RESID 44 (L): HA 4.110 4.110 3.970 0.140 RESID 44 (L): C 179.200 179.200 178.502 0.698 RESID 44 (L): CA 58.320 58.320 57.576 0.744 RESID 44 (L): CB 41.580 41.580 41.504 0.076 RESID 44 (L): H 9.010 9.010 7.533 1.477 RESID 45 (S): N 114.640 114.640 113.418 1.222 RESID 45 (S): HA 4.170 4.170 4.128 0.042 RESID 45 (S): C 174.860 174.860 176.526 -1.666 RESID 45 (S): CA 62.490 62.490 61.703 0.787 RESID 45 (S): H 8.510 8.510 7.595 0.915 RESID 46 (R): N 121.410 121.410 119.989 1.421 RESID 46 (R): HA 4.440 4.440 4.013 0.427 RESID 46 (R): C 178.870 178.870 178.098 0.772 RESID 46 (R): CA 59.310 59.310 59.332 -0.022 RESID 46 (R): H 8.240 8.240 7.597 0.643 RESID 47 (R): N 118.110 118.110 117.817 0.293 RESID 47 (R): HA 4.210 4.210 4.064 0.146 RESID 47 (R): C 178.120 178.120 178.547 -0.427 RESID 47 (R): CA 58.010 58.010 59.420 -1.411 RESID 47 (R): H 8.070 8.070 7.711 0.359 RESID 48 (F): N 117.120 117.120 120.533 -3.413 RESID 48 (F): HA 4.690 4.690 4.188 0.502 RESID 48 (F): C 176.740 176.740 177.374 -0.634 RESID 48 (F): CA 59.630 59.630 61.613 -1.983 RESID 48 (F): CB 38.750 38.750 38.903 -0.153 RESID 48 (F): H 8.250 8.250 7.761 0.489 RESID 49 (R): N 118.640 118.640 119.774 -1.134 RESID 49 (R): HA 4.470 4.470 4.084 0.386 RESID 49 (R): C 177.080 177.080 176.146 0.934 RESID 49 (R): CA 57.400 57.400 56.974 0.426 RESID 49 (R): CB 28.850 28.850 30.555 -1.705 RESID 49 (R): H 8.130 8.130 7.990 0.140 RESID 50 (S): N 115.030 115.030 111.822 3.208 RESID 50 (S): HA 4.530 4.530 4.132 0.398 RESID 50 (S): C 175.650 175.650 173.764 1.886 RESID 50 (S): CA 59.260 59.260 59.264 -0.004 RESID 50 (S): CB 63.950 63.950 62.652 1.298 RESID 50 (S): H 8.150 8.150 8.485 -0.335 RESID 51 (G): N 110.280 110.280 106.771 3.509 RESID 51 (G): C 174.880 174.880 174.479 0.401 RESID 51 (G): CA 45.870 45.870 44.714 1.157 RESID 51 (G): H 8.210 8.210 8.303 -0.093 RESID 52 (G): N 108.120 108.120 109.580 -1.460 RESID 52 (G): C 174.090 174.090 174.626 -0.536 RESID 52 (G): CA 45.580 45.580 45.331 0.249 RESID 52 (G): H 8.190 8.190 8.533 -0.343 RESID 53 (N): N 118.240 118.240 117.598 0.642 RESID 53 (N): HA 4.760 4.760 4.892 -0.132 RESID 53 (N): C 175.160 175.160 175.698 -0.538 RESID 53 (N): CA 53.660 53.660 52.802 0.858 RESID 53 (N): CB 39.170 39.170 38.659 0.511 RESID 53 (N): H 8.220 8.220 8.408 -0.188 RESID 54 (K): N 120.890 120.890 118.578 2.312 RESID 54 (K): HA 4.370 4.370 4.476 -0.106 RESID 54 (K): C 176.410 176.410 176.964 -0.554 RESID 54 (K): CA 56.420 56.420 55.705 0.715 RESID 54 (K): CB 29.790 29.790 32.026 -2.236 RESID 54 (K): H 8.180 8.180 8.137 0.043 RESID 55 (K): N 121.250 121.250 120.079 1.171 RESID 55 (K): HA 4.370 4.370 4.039 0.331 RESID 55 (K): C 176.730 176.730 178.072 -1.342 RESID 55 (K): CA 56.620 56.620 59.052 -2.432 RESID 55 (K): CB 33.010 33.010 32.397 0.613 RESID 55 (K): H 8.140 8.140 7.929 0.211 RESID 56 (R): N 120.300 120.300 116.065 4.235 RESID 56 (R): HA 4.400 4.400 4.226 0.174 RESID 56 (R): C 175.870 175.870 176.726 -0.856 RESID 56 (R): CA 56.700 56.700 56.702 -0.001 RESID 56 (R): CB 31.130 31.130 30.588 0.541 RESID 56 (R): H 8.110 8.110 8.245 -0.135 RESID 57 (R): N 119.150 119.150 120.097 -0.947 RESID 57 (R): HA 4.360 4.360 4.499 -0.139 RESID 57 (R): C 175.940 175.940 174.277 1.663 RESID 57 (R): CA 56.370 56.370 55.066 1.304 RESID 57 (R): CB 30.970 30.970 32.559 -1.589 RESID 57 (R): H 8.010 8.010 7.792 0.218 RESID 58 (Q): N 119.980 119.980 122.732 -2.752 RESID 58 (Q): HA 4.400 4.400 4.114 0.286 RESID 58 (Q): C 175.930 175.930 176.238 -0.308 RESID 58 (Q): CA 55.810 55.810 56.362 -0.552 RESID 58 (Q): CB 29.790 29.790 29.381 0.409 RESID 58 (Q): H 8.120 8.120 8.438 -0.318 RESID 59 (I): N 121.470 121.470 121.521 -0.051 RESID 59 (I): HA 4.200 4.200 3.896 0.304 RESID 59 (I): C 175.930 175.930 175.138 0.792 RESID 59 (I): CA 61.560 61.560 61.554 0.006 RESID 59 (I): CB 38.810 38.810 38.763 0.047 RESID 59 (I): H 8.060 8.060 8.322 -0.262 RESID 60 (N): N 122.180 122.180 125.378 -3.198 RESID 60 (N): HA 4.810 4.810 4.874 -0.064 RESID 60 (N): C 175.090 175.090 175.186 -0.096 RESID 60 (N): CA 53.460 53.460 52.433 1.027 RESID 60 (N): CB 39.260 39.260 39.315 -0.055 RESID 60 (N): H 8.410 8.410 8.431 -0.021 RESID 61 (E): N 121.650 121.650 121.193 0.457 RESID 61 (E): HA 4.400 4.400 4.141 0.259 RESID 61 (E): C 175.830 175.830 176.180 -0.350 RESID 61 (E): CA 56.110 56.110 58.149 -2.039 RESID 61 (E): CB 29.750 29.750 30.119 -0.369 RESID 61 (E): H 8.360 8.360 8.709 -0.349 RESID 62 (D): N 121.230 121.230 116.286 4.944 RESID 62 (D): HA 4.680 4.680 4.696 -0.016 RESID 62 (D): C 175.930 175.930 174.913 1.017 RESID 62 (D): CA 54.100 54.100 53.225 0.875 RESID 62 (D): CB 40.610 40.610 42.398 -1.788 RESID 62 (D): H 8.350 8.350 7.725 0.625 RESID 63 (E): N 122.180 122.180 119.463 2.717 RESID 63 (E): HA 4.690 4.690 4.707 -0.017 RESID 63 (E): CA 53.910 53.910 54.606 -0.696 RESID 63 (E): H 8.140 8.140 8.563 -0.423 N HA C CA CB H RESID 3 (R): -5.502 -0.006 -0.631 0.748 -0.206 0.038 RESID 4 (W): 0.070 -0.094 0.263 1.436 0.759 -0.838 RESID 5 (Y): -0.500 -0.129 -0.421 0.813 0.278 -0.078 RESID 6 (L): -3.436 0.097 -0.760 -0.016 -0.329 -0.818 RESID 7 (G): 2.301 ----- -0.508 1.004 ----- -0.392 RESID 8 (G): 1.865 ----- -0.694 0.475 ----- -0.203 RESID 9 (S): -0.651 0.004 ----- 0.274 -0.266 0.162 RESID 10 (P): ----- 0.074 -0.605 -0.534 0.020 ----- RESID 11 (K): 1.871 0.113 0.155 0.178 0.473 0.024 RESID 12 (G): 0.593 ----- 0.527 0.783 ----- 0.326 RESID 13 (D): -0.527 0.070 -0.489 -0.737 -1.088 0.166 RESID 14 (V): -2.844 -0.363 1.172 1.532 -2.148 -0.143 RESID 15 (D): 3.277 -0.164 ----- -0.187 ----- -0.268 RESID 16 (P): ----- -0.308 -0.296 1.398 0.801 ----- RESID 17 (F): -1.084 0.440 -1.475 -4.085 0.303 -0.254 RESID 18 (Y): 0.862 0.209 -3.142 -3.781 0.709 -0.935 RESID 19 (Y): 1.099 0.244 -0.774 -2.191 -0.046 -0.756 RESID 20 (D): 0.769 0.278 -2.920 -2.108 -1.014 -0.848 RESID 21 (Y): 0.137 0.374 -0.662 -2.600 1.526 -0.164 RESID 22 (E): 3.328 0.095 -2.429 -1.649 1.434 -0.013 RESID 23 (T): 0.718 0.409 -1.030 -1.977 0.410 0.398 RESID 24 (V): -1.147 0.574 -0.742 -1.539 0.787 0.282 RESID 25 (R): 1.922 0.327 -1.316 -1.586 0.542 0.708 RESID 26 (N): 1.706 -0.653 -0.906 0.673 -0.153 0.362 RESID 27 (G): -0.383 ----- -0.735 -0.285 ----- -0.425 RESID 28 (G): -1.398 ----- -1.009 0.505 ----- 0.448 RESID 29 (L): -2.466 0.123 -0.592 0.333 -0.326 0.204 RESID 30 (I): -1.490 0.056 -1.093 0.560 -0.128 0.137 RESID 31 (F): -2.975 0.216 -0.246 -0.469 0.045 -0.299 RESID 32 (A): -1.280 0.068 -0.822 0.103 0.414 -0.316 RESID 33 (G): -3.045 ----- -1.377 0.618 ----- 0.621 RESID 34 (L): -1.373 0.142 -0.807 0.579 0.529 0.910 RESID 35 (A): -2.256 0.035 -0.665 0.694 -0.234 0.536 RESID 36 (F): -2.704 0.084 -3.168 0.080 0.189 0.118 RESID 37 (I): -1.048 0.126 -0.297 -0.488 ----- 0.471 RESID 38 (V): 0.543 -0.032 -0.359 0.844 ----- 0.952 RESID 39 (G): -0.092 ----- -0.931 0.981 ----- 1.205 RESID 40 (L): -1.377 0.093 0.497 1.548 -0.421 1.543 RESID 41 (L): 0.278 0.167 0.831 0.784 0.092 1.097 RESID 42 (I): 3.137 -0.085 0.298 2.152 ----- 1.530 RESID 43 (L): 1.902 0.029 0.414 1.162 0.813 1.043 RESID 44 (L): -0.229 0.140 0.698 0.744 0.076 1.477 RESID 45 (S): 1.222 0.042 -1.666 0.787 ----- 0.915 RESID 46 (R): 1.421 0.427 0.772 -0.022 ----- 0.643 RESID 47 (R): 0.293 0.146 -0.427 -1.411 ----- 0.359 RESID 48 (F): -3.413 0.502 -0.634 -1.983 -0.153 0.489 RESID 49 (R): -1.134 0.386 0.934 0.426 -1.705 0.140 RESID 50 (S): 3.208 0.398 1.886 -0.004 1.298 -0.335 RESID 51 (G): 3.509 ----- 0.401 1.157 ----- -0.093 RESID 52 (G): -1.460 ----- -0.536 0.249 ----- -0.343 RESID 53 (N): 0.642 -0.132 -0.538 0.858 0.511 -0.188 RESID 54 (K): 2.312 -0.106 -0.554 0.715 -2.236 0.043 RESID 55 (K): 1.171 0.331 -1.342 -2.432 0.613 0.211 RESID 56 (R): 4.235 0.174 -0.856 -0.001 0.541 -0.135 RESID 57 (R): -0.947 -0.139 1.663 1.304 -1.589 0.218 RESID 58 (Q): -2.752 0.286 -0.308 -0.552 0.409 -0.318 RESID 59 (I): -0.051 0.304 0.792 0.006 0.047 -0.262 RESID 60 (N): -3.198 -0.064 -0.096 1.027 -0.055 -0.021 RESID 61 (E): 0.457 0.259 -0.350 -2.039 -0.369 -0.349 RESID 62 (D): 4.944 -0.016 1.017 0.875 -1.788 0.625 RESID 63 (E): 2.717 -0.017 ----- -0.696 ----- -0.423 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 60 Average Difference: -0.050 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 71 Average Difference: -0.133 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 59 Average Difference: 0.458 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 62 Average Difference: 0.070 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 45 Average Difference: 0.009 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 60 Average Difference: -0.158 +/- 0.587 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 121.075 2.245 RESID 2 (D): HA 4.620 4.620 4.696 -0.076 RESID 2 (D): C 175.130 175.130 175.477 -0.347 RESID 2 (D): CA 54.130 54.130 54.330 -0.200 RESID 2 (D): CB 40.570 40.570 40.254 0.316 RESID 2 (D): H 8.560 8.560 8.816 -0.256 RESID 3 (R): N 118.430 118.430 120.599 -2.169 RESID 3 (R): HA 4.170 4.170 3.595 0.575 RESID 3 (R): C 175.600 175.600 175.327 0.273 RESID 3 (R): CA 56.350 56.350 56.786 -0.436 RESID 3 (R): CB 30.820 30.820 27.443 3.377 RESID 3 (R): H 7.900 7.900 7.984 -0.084 RESID 4 (W): N 119.870 119.870 118.214 1.656 RESID 4 (W): HA 4.660 4.660 4.589 0.071 RESID 4 (W): C 175.580 175.580 175.531 0.049 RESID 4 (W): CA 57.940 57.940 57.225 0.715 RESID 4 (W): CB 30.070 30.070 29.813 0.257 RESID 4 (W): H 7.640 7.640 8.105 -0.465 RESID 5 (Y): N 119.360 119.360 113.721 5.639 RESID 5 (Y): HA 4.500 4.500 4.852 -0.352 RESID 5 (Y): C 175.530 175.530 174.947 0.583 RESID 5 (Y): CA 58.090 58.090 55.989 2.101 RESID 5 (Y): CB 38.710 38.710 39.437 -0.727 RESID 5 (Y): H 7.600 7.600 6.773 0.827 RESID 6 (L): N 121.770 121.770 123.472 -1.702 RESID 6 (L): HA 4.290 4.290 4.157 0.133 RESID 6 (L): C 177.550 177.550 177.753 -0.203 RESID 6 (L): CA 55.450 55.450 56.251 -0.800 RESID 6 (L): CB 42.200 42.200 42.063 0.137 RESID 6 (L): H 7.810 7.810 8.725 -0.915 RESID 7 (G): N 107.610 107.610 107.250 0.360 RESID 7 (G): C 174.780 174.780 174.442 0.338 RESID 7 (G): CA 45.760 45.760 45.065 0.695 RESID 7 (G): H 7.780 7.780 8.455 -0.675 RESID 8 (G): N 108.050 108.050 107.726 0.324 RESID 8 (G): C 173.830 173.830 174.007 -0.177 RESID 8 (G): CA 45.270 45.270 44.447 0.824 RESID 8 (G): H 7.980 7.980 8.192 -0.212 RESID 9 (S): N 115.710 115.710 121.609 -5.899 RESID 9 (S): HA 4.790 4.790 4.840 -0.050 RESID 9 (S): CA 56.450 56.450 55.958 0.492 RESID 9 (S): CB 63.840 63.840 63.601 0.239 RESID 9 (S): H 8.060 8.060 8.555 -0.495 RESID 10 (P): HA 4.480 4.480 4.431 0.049 RESID 10 (P): C 177.070 177.070 176.792 0.278 RESID 10 (P): CA 63.640 63.640 62.824 0.816 RESID 10 (P): CB 32.140 32.140 32.414 -0.274 RESID 11 (K): N 120.270 120.270 118.730 1.540 RESID 11 (K): HA 4.340 4.340 4.192 0.148 RESID 11 (K): C 177.170 177.170 177.667 -0.497 RESID 11 (K): CA 56.770 56.770 57.534 -0.764 RESID 11 (K): CB 33.040 33.040 32.377 0.663 RESID 11 (K): H 8.190 8.190 8.360 -0.170 RESID 12 (G): N 108.680 108.680 107.612 1.068 RESID 12 (G): C 174.030 174.030 174.565 -0.535 RESID 12 (G): CA 45.680 45.680 45.362 0.318 RESID 12 (G): H 8.170 8.170 8.290 -0.120 RESID 13 (D): N 119.800 119.800 119.470 0.330 RESID 13 (D): HA 4.740 4.740 4.786 -0.046 RESID 13 (D): C 175.540 175.540 175.625 -0.085 RESID 13 (D): CA 53.860 53.860 53.694 0.166 RESID 13 (D): CB 40.060 40.060 41.262 -1.202 RESID 13 (D): H 8.200 8.200 8.258 -0.058 RESID 14 (V): N 118.290 118.290 117.280 1.010 RESID 14 (V): HA 4.210 4.210 4.509 -0.299 RESID 14 (V): C 175.290 175.290 174.057 1.233 RESID 14 (V): CA 62.050 62.050 61.025 1.025 RESID 14 (V): CB 33.130 33.130 35.191 -2.061 RESID 14 (V): H 7.830 7.830 7.476 0.354 RESID 15 (D): N 123.260 123.260 123.565 -0.305 RESID 15 (D): HA 4.920 4.920 5.301 -0.381 RESID 15 (D): CA 52.030 52.030 52.462 -0.432 RESID 15 (D): H 8.240 8.240 8.592 -0.352 RESID 16 (P): HA 4.440 4.440 4.581 -0.141 RESID 16 (P): C 177.160 177.160 178.092 -0.932 RESID 16 (P): CA 63.740 63.740 64.168 -0.428 RESID 16 (P): CB 32.100 32.100 31.929 0.171 RESID 17 (F): N 118.360 118.360 118.115 0.245 RESID 17 (F): HA 4.550 4.550 4.262 0.288 RESID 17 (F): C 175.800 175.800 177.824 -2.024 RESID 17 (F): CA 58.580 58.580 61.960 -3.380 RESID 17 (F): CB 38.970 38.970 38.458 0.512 RESID 17 (F): H 8.040 8.040 8.278 -0.238 RESID 18 (Y): N 118.160 118.160 118.054 0.106 RESID 18 (Y): HA 4.350 4.350 4.090 0.260 RESID 18 (Y): C 174.860 174.860 177.900 -3.040 RESID 18 (Y): CA 58.340 58.340 62.603 -4.263 RESID 18 (Y): CB 38.500 38.500 37.723 0.777 RESID 18 (Y): H 7.250 7.250 8.014 -0.764 RESID 19 (Y): N 120.030 120.030 117.389 2.641 RESID 19 (Y): HA 4.440 4.440 4.271 0.169 RESID 19 (Y): C 176.550 176.550 178.005 -1.455 RESID 19 (Y): CA 58.700 58.700 61.540 -2.840 RESID 19 (Y): CB 38.580 38.580 38.270 0.310 RESID 19 (Y): H 7.420 7.420 8.233 -0.813 RESID 20 (D): N 119.720 119.720 119.327 0.393 RESID 20 (D): HA 4.650 4.650 4.448 0.202 RESID 20 (D): C 175.290 175.290 178.206 -2.916 RESID 20 (D): CA 53.900 53.900 55.489 -1.589 RESID 20 (D): CB 39.170 39.170 40.916 -1.746 RESID 20 (D): H 7.950 7.950 8.291 -0.341 RESID 21 (Y): N 120.490 120.490 120.947 -0.457 RESID 21 (Y): HA 4.460 4.460 4.098 0.362 RESID 21 (Y): C 175.870 175.870 178.048 -2.178 RESID 21 (Y): CA 59.130 59.130 61.670 -2.540 RESID 21 (Y): CB 40.110 40.110 38.623 1.487 RESID 21 (Y): H 7.860 7.860 8.525 -0.665 RESID 22 (E): N 119.820 119.820 117.701 2.119 RESID 22 (E): HA 3.980 3.980 3.924 0.056 RESID 22 (E): C 176.530 176.530 179.052 -2.522 RESID 22 (E): CA 57.240 57.240 59.363 -2.123 RESID 22 (E): CB 30.940 30.940 29.559 1.381 RESID 22 (E): H 8.060 8.060 7.922 0.138 RESID 23 (T): N 113.570 113.570 112.836 0.734 RESID 23 (T): HA 4.350 4.350 4.047 0.303 RESID 23 (T): C 175.290 175.290 176.141 -0.851 RESID 23 (T): CA 63.220 63.220 65.320 -2.100 RESID 23 (T): CB 69.060 69.060 68.691 0.369 RESID 23 (T): H 7.880 7.880 7.742 0.138 RESID 24 (V): N 120.180 120.180 122.156 -1.976 RESID 24 (V): HA 4.070 4.070 3.542 0.528 RESID 24 (V): C 176.430 176.430 177.068 -0.638 RESID 24 (V): CA 63.870 63.870 65.812 -1.942 RESID 24 (V): CB 32.110 32.110 31.455 0.655 RESID 24 (V): H 7.840 7.840 7.415 0.425 RESID 25 (R): N 120.980 120.980 119.025 1.955 RESID 25 (R): HA 4.340 4.340 4.042 0.298 RESID 25 (R): C 176.490 176.490 177.701 -1.211 RESID 25 (R): CA 57.390 57.390 59.081 -1.691 RESID 25 (R): CB 30.460 30.460 29.978 0.482 RESID 25 (R): H 8.070 8.070 7.434 0.636 RESID 26 (N): N 117.950 117.950 116.553 1.397 RESID 26 (N): HA 4.120 4.120 4.835 -0.715 RESID 26 (N): C 176.180 176.180 177.096 -0.916 RESID 26 (N): CA 54.040 54.040 53.447 0.593 RESID 26 (N): CB 38.720 38.720 38.736 -0.016 RESID 26 (N): H 8.180 8.180 7.882 0.298 RESID 27 (G): N 108.190 108.190 109.252 -1.062 RESID 27 (G): C 174.840 174.840 175.581 -0.741 RESID 27 (G): CA 47.020 47.020 47.375 -0.355 RESID 27 (G): H 8.340 8.340 8.764 -0.424 RESID 28 (G): N 107.970 107.970 109.329 -1.359 RESID 28 (G): C 175.030 175.030 176.061 -1.031 RESID 28 (G): CA 47.330 47.330 46.797 0.533 RESID 28 (G): H 8.390 8.390 7.893 0.497 RESID 29 (L): N 120.290 120.290 122.913 -2.623 RESID 29 (L): HA 4.160 4.160 4.029 0.131 RESID 29 (L): C 178.420 178.420 178.999 -0.579 RESID 29 (L): CA 57.890 57.890 57.484 0.406 RESID 29 (L): CB 41.610 41.610 42.004 -0.394 RESID 29 (L): H 7.960 7.960 7.757 0.203 RESID 30 (I): N 117.620 117.620 116.777 0.843 RESID 30 (I): HA 3.770 3.770 3.759 0.011 RESID 30 (I): C 177.220 177.220 177.600 -0.380 RESID 30 (I): CA 65.040 65.040 64.562 0.478 RESID 30 (I): CB 37.170 37.170 37.764 -0.594 RESID 30 (I): H 7.820 7.820 7.683 0.137 RESID 31 (F): N 118.210 118.210 121.930 -3.720 RESID 31 (F): HA 4.270 4.270 4.055 0.215 RESID 31 (F): C 176.770 176.770 176.852 -0.082 RESID 31 (F): CA 61.430 61.430 61.626 -0.196 RESID 31 (F): CB 38.930 38.930 39.110 -0.180 RESID 31 (F): H 8.000 8.000 8.244 -0.244 RESID 32 (A): N 119.920 119.920 121.101 -1.181 RESID 32 (A): HA 3.960 3.960 3.779 0.181 RESID 32 (A): C 178.780 178.780 179.595 -0.815 RESID 32 (A): CA 55.460 55.460 55.319 0.141 RESID 32 (A): CB 18.340 18.340 18.000 0.340 RESID 32 (A): H 8.300 8.300 8.625 -0.325 RESID 33 (G): N 103.760 103.760 107.131 -3.371 RESID 33 (G): C 174.770 174.770 175.915 -1.145 RESID 33 (G): CA 47.590 47.590 47.020 0.570 RESID 33 (G): H 8.460 8.460 7.856 0.604 RESID 34 (L): N 120.970 120.970 122.552 -1.582 RESID 34 (L): HA 4.110 4.110 4.066 0.044 RESID 34 (L): C 177.970 177.970 178.149 -0.179 RESID 34 (L): CA 57.820 57.820 56.980 0.840 RESID 34 (L): CB 42.120 42.120 41.430 0.690 RESID 34 (L): H 8.380 8.380 7.403 0.977 RESID 35 (A): N 120.350 120.350 122.419 -2.069 RESID 35 (A): HA 3.830 3.830 3.695 0.135 RESID 35 (A): C 178.710 178.710 179.531 -0.821 RESID 35 (A): CA 55.580 55.580 54.811 0.769 RESID 35 (A): CB 17.620 17.620 17.544 0.076 RESID 35 (A): H 8.450 8.450 7.742 0.708 RESID 36 (F): N 116.680 116.680 117.479 -0.799 RESID 36 (F): HA 4.170 4.170 4.139 0.031 RESID 36 (F): C 174.170 174.170 177.861 -3.691 RESID 36 (F): CA 61.470 61.470 61.679 -0.209 RESID 36 (F): CB 39.490 39.490 38.619 0.871 RESID 36 (F): H 8.280 8.280 7.950 0.330 RESID 37 (I): N 117.950 117.950 119.401 -1.451 RESID 37 (I): HA 3.600 3.600 3.640 -0.040 RESID 37 (I): C 177.470 177.470 177.758 -0.288 RESID 37 (I): CA 64.910 64.910 65.406 -0.496 RESID 37 (I): H 8.180 8.180 7.619 0.561 RESID 38 (V): N 119.230 119.230 118.994 0.236 RESID 38 (V): HA 3.510 3.510 3.616 -0.106 RESID 38 (V): C 177.870 177.870 178.146 -0.276 RESID 38 (V): CA 67.650 67.650 66.436 1.214 RESID 38 (V): H 8.590 8.590 7.648 0.942 RESID 39 (G): N 106.730 106.730 106.982 -0.252 RESID 39 (G): C 174.730 174.730 175.871 -1.141 RESID 39 (G): CA 48.110 48.110 47.312 0.798 RESID 39 (G): H 8.700 8.700 7.638 1.062 RESID 40 (L): N 121.450 121.450 123.043 -1.593 RESID 40 (L): HA 4.000 4.000 4.104 -0.104 RESID 40 (L): C 178.720 178.720 178.322 0.398 RESID 40 (L): CA 58.410 58.410 57.033 1.377 RESID 40 (L): CB 41.320 41.320 41.933 -0.613 RESID 40 (L): H 8.460 8.460 7.220 1.240 RESID 41 (L): N 118.700 118.700 118.753 -0.053 RESID 41 (L): HA 4.070 4.070 3.887 0.183 RESID 41 (L): C 180.010 180.010 179.261 0.749 RESID 41 (L): CA 58.530 58.530 57.944 0.586 RESID 41 (L): CB 41.340 41.340 41.576 -0.236 RESID 41 (L): H 8.400 8.400 7.364 1.036 RESID 42 (I): N 120.890 120.890 118.450 2.440 RESID 42 (I): HA 3.640 3.640 3.729 -0.089 RESID 42 (I): C 178.570 178.570 178.266 0.304 RESID 42 (I): CA 66.120 66.120 65.093 1.027 RESID 42 (I): H 8.630 8.630 7.299 1.331 RESID 43 (L): N 121.160 121.160 119.071 2.089 RESID 43 (L): HA 3.980 3.980 3.982 -0.002 RESID 43 (L): C 179.710 179.710 179.204 0.506 RESID 43 (L): CA 58.680 58.680 57.505 1.175 RESID 43 (L): CB 42.230 42.230 41.499 0.731 RESID 43 (L): H 8.440 8.440 7.335 1.105 RESID 44 (L): N 118.620 118.620 119.196 -0.576 RESID 44 (L): HA 4.110 4.110 4.011 0.099 RESID 44 (L): C 179.200 179.200 178.371 0.829 RESID 44 (L): CA 58.320 58.320 57.939 0.381 RESID 44 (L): CB 41.580 41.580 41.554 0.026 RESID 44 (L): H 9.010 9.010 7.531 1.479 RESID 45 (S): N 114.640 114.640 113.733 0.907 RESID 45 (S): HA 4.170 4.170 4.185 -0.015 RESID 45 (S): C 174.860 174.860 176.754 -1.894 RESID 45 (S): CA 62.490 62.490 61.599 0.891 RESID 45 (S): H 8.510 8.510 7.595 0.915 RESID 46 (R): N 121.410 121.410 121.007 0.403 RESID 46 (R): HA 4.440 4.440 4.146 0.294 RESID 46 (R): C 178.870 178.870 178.452 0.418 RESID 46 (R): CA 59.310 59.310 58.294 1.016 RESID 46 (R): H 8.240 8.240 7.414 0.826 RESID 47 (R): N 118.110 118.110 117.733 0.377 RESID 47 (R): HA 4.210 4.210 4.069 0.141 RESID 47 (R): C 178.120 178.120 177.732 0.388 RESID 47 (R): CA 58.010 58.010 58.403 -0.393 RESID 47 (R): H 8.070 8.070 7.417 0.653 RESID 48 (F): N 117.120 117.120 118.331 -1.211 RESID 48 (F): HA 4.690 4.690 4.239 0.451 RESID 48 (F): C 176.740 176.740 176.759 -0.019 RESID 48 (F): CA 59.630 59.630 60.592 -0.962 RESID 48 (F): CB 38.750 38.750 39.105 -0.355 RESID 48 (F): H 8.250 8.250 7.648 0.602 RESID 49 (R): N 118.640 118.640 118.953 -0.313 RESID 49 (R): HA 4.470 4.470 4.057 0.413 RESID 49 (R): C 177.080 177.080 176.874 0.206 RESID 49 (R): CA 57.400 57.400 57.810 -0.410 RESID 49 (R): CB 28.850 28.850 30.548 -1.698 RESID 49 (R): H 8.130 8.130 7.751 0.379 RESID 50 (S): N 115.030 115.030 114.004 1.026 RESID 50 (S): HA 4.530 4.530 4.452 0.078 RESID 50 (S): C 175.650 175.650 176.149 -0.499 RESID 50 (S): CA 59.260 59.260 59.217 0.043 RESID 50 (S): CB 63.950 63.950 64.027 -0.077 RESID 50 (S): H 8.150 8.150 7.726 0.424 RESID 51 (G): N 110.280 110.280 111.234 -0.954 RESID 51 (G): C 174.880 174.880 174.789 0.091 RESID 51 (G): CA 45.870 45.870 45.922 -0.053 RESID 51 (G): H 8.210 8.210 8.705 -0.495 RESID 52 (G): N 108.120 108.120 108.210 -0.090 RESID 52 (G): C 174.090 174.090 174.454 -0.364 RESID 52 (G): CA 45.580 45.580 44.890 0.690 RESID 52 (G): H 8.190 8.190 8.032 0.158 RESID 53 (N): N 118.240 118.240 116.365 1.875 RESID 53 (N): HA 4.760 4.760 4.722 0.038 RESID 53 (N): C 175.160 175.160 176.132 -0.972 RESID 53 (N): CA 53.660 53.660 52.534 1.126 RESID 53 (N): CB 39.170 39.170 38.314 0.856 RESID 53 (N): H 8.220 8.220 8.493 -0.273 RESID 54 (K): N 120.890 120.890 120.700 0.190 RESID 54 (K): HA 4.370 4.370 3.974 0.396 RESID 54 (K): C 176.410 176.410 178.136 -1.726 RESID 54 (K): CA 56.420 56.420 59.177 -2.757 RESID 54 (K): CB 29.790 29.790 31.943 -2.153 RESID 54 (K): H 8.180 8.180 8.395 -0.215 RESID 55 (K): N 121.250 121.250 119.096 2.154 RESID 55 (K): HA 4.370 4.370 4.071 0.299 RESID 55 (K): C 176.730 176.730 178.414 -1.684 RESID 55 (K): CA 56.620 56.620 58.680 -2.060 RESID 55 (K): CB 33.010 33.010 32.208 0.802 RESID 55 (K): H 8.140 8.140 8.229 -0.089 RESID 56 (R): N 120.300 120.300 117.231 3.069 RESID 56 (R): HA 4.400 4.400 4.172 0.228 RESID 56 (R): C 175.870 175.870 176.708 -0.838 RESID 56 (R): CA 56.700 56.700 57.184 -0.484 RESID 56 (R): CB 31.130 31.130 30.612 0.518 RESID 56 (R): H 8.110 8.110 8.042 0.068 RESID 57 (R): N 119.150 119.150 113.917 5.233 RESID 57 (R): HA 4.360 4.360 3.929 0.431 RESID 57 (R): C 175.940 175.940 174.589 1.351 RESID 57 (R): CA 56.370 56.370 57.419 -1.049 RESID 57 (R): CB 30.970 30.970 27.507 3.463 RESID 57 (R): H 8.010 8.010 8.107 -0.097 RESID 58 (Q): N 119.980 119.980 117.954 2.026 RESID 58 (Q): HA 4.400 4.400 4.507 -0.107 RESID 58 (Q): C 175.930 175.930 174.124 1.806 RESID 58 (Q): CA 55.810 55.810 54.949 0.861 RESID 58 (Q): CB 29.790 29.790 31.476 -1.686 RESID 58 (Q): H 8.120 8.120 7.809 0.311 RESID 59 (I): N 121.470 121.470 121.561 -0.091 RESID 59 (I): HA 4.200 4.200 4.471 -0.271 RESID 59 (I): C 175.930 175.930 174.193 1.737 RESID 59 (I): CA 61.560 61.560 60.183 1.377 RESID 59 (I): CB 38.810 38.810 40.392 -1.582 RESID 59 (I): H 8.060 8.060 8.264 -0.204 RESID 60 (N): N 122.180 122.180 123.323 -1.143 RESID 60 (N): HA 4.810 4.810 4.971 -0.161 RESID 60 (N): C 175.090 175.090 174.889 0.201 RESID 60 (N): CA 53.460 53.460 52.636 0.824 RESID 60 (N): CB 39.260 39.260 41.125 -1.865 RESID 60 (N): H 8.410 8.410 8.321 0.089 RESID 61 (E): N 121.650 121.650 118.367 3.283 RESID 61 (E): HA 4.400 4.400 4.111 0.289 RESID 61 (E): C 175.830 175.830 174.850 0.980 RESID 61 (E): CA 56.110 56.110 57.554 -1.444 RESID 61 (E): CB 29.750 29.750 29.327 0.423 RESID 61 (E): H 8.360 8.360 8.533 -0.173 RESID 62 (D): N 121.230 121.230 116.801 4.429 RESID 62 (D): HA 4.680 4.680 4.746 -0.066 RESID 62 (D): C 175.930 175.930 174.863 1.067 RESID 62 (D): CA 54.100 54.100 53.472 0.628 RESID 62 (D): CB 40.610 40.610 41.715 -1.105 RESID 62 (D): H 8.350 8.350 7.943 0.407 RESID 63 (E): N 122.180 122.180 120.207 1.973 RESID 63 (E): HA 4.690 4.690 4.637 0.053 RESID 63 (E): CA 53.910 53.910 54.413 -0.502 RESID 63 (E): H 8.140 8.140 8.483 -0.343 N HA C CA CB H RESID 3 (R): -2.169 0.575 0.273 -0.436 3.377 -0.084 RESID 4 (W): 1.656 0.071 0.049 0.715 0.257 -0.465 RESID 5 (Y): 5.639 -0.352 0.583 2.101 -0.727 0.827 RESID 6 (L): -1.702 0.133 -0.203 -0.800 0.137 -0.915 RESID 7 (G): 0.360 ----- 0.338 0.695 ----- -0.675 RESID 8 (G): 0.324 ----- -0.177 0.824 ----- -0.212 RESID 9 (S): -5.899 -0.050 ----- 0.492 0.239 -0.495 RESID 10 (P): ----- 0.049 0.278 0.816 -0.274 ----- RESID 11 (K): 1.540 0.148 -0.497 -0.764 0.663 -0.170 RESID 12 (G): 1.068 ----- -0.535 0.318 ----- -0.120 RESID 13 (D): 0.330 -0.046 -0.085 0.166 -1.202 -0.058 RESID 14 (V): 1.010 -0.299 1.233 1.025 -2.061 0.354 RESID 15 (D): -0.305 -0.381 ----- -0.432 ----- -0.352 RESID 16 (P): ----- -0.141 -0.932 -0.428 0.171 ----- RESID 17 (F): 0.245 0.288 -2.024 -3.380 0.512 -0.238 RESID 18 (Y): 0.106 0.260 -3.040 -4.263 0.777 -0.764 RESID 19 (Y): 2.641 0.169 -1.455 -2.840 0.310 -0.813 RESID 20 (D): 0.393 0.202 -2.916 -1.589 -1.746 -0.341 RESID 21 (Y): -0.457 0.362 -2.178 -2.540 1.487 -0.665 RESID 22 (E): 2.119 0.056 -2.522 -2.123 1.381 0.138 RESID 23 (T): 0.734 0.303 -0.851 -2.100 0.369 0.138 RESID 24 (V): -1.976 0.528 -0.638 -1.942 0.655 0.425 RESID 25 (R): 1.955 0.298 -1.211 -1.691 0.482 0.636 RESID 26 (N): 1.397 -0.715 -0.916 0.593 -0.016 0.298 RESID 27 (G): -1.062 ----- -0.741 -0.355 ----- -0.424 RESID 28 (G): -1.359 ----- -1.031 0.533 ----- 0.497 RESID 29 (L): -2.623 0.131 -0.579 0.406 -0.394 0.203 RESID 30 (I): 0.843 0.011 -0.380 0.478 -0.594 0.137 RESID 31 (F): -3.720 0.215 -0.082 -0.196 -0.180 -0.244 RESID 32 (A): -1.181 0.181 -0.815 0.141 0.340 -0.325 RESID 33 (G): -3.371 ----- -1.145 0.570 ----- 0.604 RESID 34 (L): -1.582 0.044 -0.179 0.840 0.690 0.977 RESID 35 (A): -2.069 0.135 -0.821 0.769 0.076 0.708 RESID 36 (F): -0.799 0.031 -3.691 -0.209 0.871 0.330 RESID 37 (I): -1.451 -0.040 -0.288 -0.496 ----- 0.561 RESID 38 (V): 0.236 -0.106 -0.276 1.214 ----- 0.942 RESID 39 (G): -0.252 ----- -1.141 0.798 ----- 1.062 RESID 40 (L): -1.593 -0.104 0.398 1.377 -0.613 1.240 RESID 41 (L): -0.053 0.183 0.749 0.586 -0.236 1.036 RESID 42 (I): 2.440 -0.089 0.304 1.027 ----- 1.331 RESID 43 (L): 2.089 -0.002 0.506 1.175 0.731 1.105 RESID 44 (L): -0.576 0.099 0.829 0.381 0.026 1.479 RESID 45 (S): 0.907 -0.015 -1.894 0.891 ----- 0.915 RESID 46 (R): 0.403 0.294 0.418 1.016 ----- 0.826 RESID 47 (R): 0.377 0.141 0.388 -0.393 ----- 0.653 RESID 48 (F): -1.211 0.451 -0.019 -0.962 -0.355 0.602 RESID 49 (R): -0.313 0.413 0.206 -0.410 -1.698 0.379 RESID 50 (S): 1.026 0.078 -0.499 0.043 -0.077 0.424 RESID 51 (G): -0.954 ----- 0.091 -0.053 ----- -0.495 RESID 52 (G): -0.090 ----- -0.364 0.690 ----- 0.158 RESID 53 (N): 1.875 0.038 -0.972 1.126 0.856 -0.273 RESID 54 (K): 0.190 0.396 -1.726 -2.757 -2.153 -0.215 RESID 55 (K): 2.154 0.299 -1.684 -2.060 0.802 -0.089 RESID 56 (R): 3.069 0.228 -0.838 -0.484 0.518 0.068 RESID 57 (R): 5.233 0.431 1.351 -1.049 3.463 -0.097 RESID 58 (Q): 2.026 -0.107 1.806 0.861 -1.686 0.311 RESID 59 (I): -0.091 -0.271 1.737 1.377 -1.582 -0.204 RESID 60 (N): -1.143 -0.161 0.201 0.824 -1.865 0.089 RESID 61 (E): 3.283 0.289 0.980 -1.444 0.423 -0.173 RESID 62 (D): 4.429 -0.066 1.067 0.628 -1.105 0.407 RESID 63 (E): 1.973 0.053 ----- -0.502 ----- -0.343 DATA CS_STAT_INFO N RMS: 2.075 ppm Count: 60 Average Difference: -0.305 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 71 Average Difference: -0.091 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 59 Average Difference: 0.439 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 62 Average Difference: 0.184 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 45 Average Difference: -0.030 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 60 Average Difference: -0.173 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 122.902 0.418 RESID 2 (D): HA 4.620 4.620 5.041 -0.421 RESID 2 (D): C 175.130 175.130 175.525 -0.395 RESID 2 (D): CA 54.130 54.130 53.825 0.305 RESID 2 (D): CB 40.570 40.570 40.274 0.296 RESID 2 (D): H 8.560 8.560 8.678 -0.118 RESID 3 (R): N 118.430 118.430 119.542 -1.112 RESID 3 (R): HA 4.170 4.170 4.592 -0.422 RESID 3 (R): C 175.600 175.600 175.606 -0.006 RESID 3 (R): CA 56.350 56.350 56.339 0.011 RESID 3 (R): CB 30.820 30.820 30.952 -0.132 RESID 3 (R): H 7.900 7.900 8.544 -0.644 RESID 4 (W): N 119.870 119.870 119.674 0.196 RESID 4 (W): HA 4.660 4.660 4.658 0.002 RESID 4 (W): C 175.580 175.580 174.160 1.420 RESID 4 (W): CA 57.940 57.940 56.845 1.095 RESID 4 (W): CB 30.070 30.070 30.539 -0.469 RESID 4 (W): H 7.640 7.640 8.163 -0.523 RESID 5 (Y): N 119.360 119.360 119.921 -0.561 RESID 5 (Y): HA 4.500 4.500 4.577 -0.077 RESID 5 (Y): C 175.530 175.530 175.315 0.215 RESID 5 (Y): CA 58.090 58.090 56.383 1.707 RESID 5 (Y): CB 38.710 38.710 40.464 -1.754 RESID 5 (Y): H 7.600 7.600 7.782 -0.182 RESID 6 (L): N 121.770 121.770 123.661 -1.891 RESID 6 (L): HA 4.290 4.290 3.801 0.489 RESID 6 (L): C 177.550 177.550 178.284 -0.734 RESID 6 (L): CA 55.450 55.450 56.708 -1.258 RESID 6 (L): CB 42.200 42.200 42.038 0.162 RESID 6 (L): H 7.810 7.810 8.721 -0.911 RESID 7 (G): N 107.610 107.610 109.453 -1.843 RESID 7 (G): C 174.780 174.780 174.821 -0.041 RESID 7 (G): CA 45.760 45.760 44.728 1.032 RESID 7 (G): H 7.780 7.780 8.656 -0.876 RESID 8 (G): N 108.050 108.050 108.777 -0.727 RESID 8 (G): C 173.830 173.830 174.167 -0.337 RESID 8 (G): CA 45.270 45.270 44.263 1.008 RESID 8 (G): H 7.980 7.980 7.661 0.319 RESID 9 (S): N 115.710 115.710 116.356 -0.646 RESID 9 (S): HA 4.790 4.790 4.808 -0.018 RESID 9 (S): CA 56.450 56.450 56.642 -0.192 RESID 9 (S): CB 63.840 63.840 63.813 0.027 RESID 9 (S): H 8.060 8.060 8.528 -0.468 RESID 10 (P): HA 4.480 4.480 4.383 0.097 RESID 10 (P): C 177.070 177.070 177.333 -0.263 RESID 10 (P): CA 63.640 63.640 64.480 -0.840 RESID 10 (P): CB 32.140 32.140 32.034 0.106 RESID 11 (K): N 120.270 120.270 117.377 2.893 RESID 11 (K): HA 4.340 4.340 4.339 0.001 RESID 11 (K): C 177.170 177.170 177.374 -0.204 RESID 11 (K): CA 56.770 56.770 56.272 0.498 RESID 11 (K): CB 33.040 33.040 32.966 0.074 RESID 11 (K): H 8.190 8.190 8.078 0.112 RESID 12 (G): N 108.680 108.680 109.019 -0.339 RESID 12 (G): C 174.030 174.030 174.038 -0.008 RESID 12 (G): CA 45.680 45.680 46.453 -0.773 RESID 12 (G): H 8.170 8.170 8.206 -0.036 RESID 13 (D): N 119.800 119.800 118.609 1.191 RESID 13 (D): HA 4.740 4.740 4.796 -0.056 RESID 13 (D): C 175.540 175.540 175.777 -0.237 RESID 13 (D): CA 53.860 53.860 53.789 0.071 RESID 13 (D): CB 40.060 40.060 41.035 -0.975 RESID 13 (D): H 8.200 8.200 8.272 -0.072 RESID 14 (V): N 118.290 118.290 119.246 -0.956 RESID 14 (V): HA 4.210 4.210 4.530 -0.320 RESID 14 (V): C 175.290 175.290 174.165 1.125 RESID 14 (V): CA 62.050 62.050 60.874 1.176 RESID 14 (V): CB 33.130 33.130 34.264 -1.135 RESID 14 (V): H 7.830 7.830 7.699 0.131 RESID 15 (D): N 123.260 123.260 120.952 2.308 RESID 15 (D): HA 4.920 4.920 5.182 -0.262 RESID 15 (D): CA 52.030 52.030 52.440 -0.410 RESID 15 (D): H 8.240 8.240 8.479 -0.239 RESID 16 (P): HA 4.440 4.440 4.312 0.128 RESID 16 (P): C 177.160 177.160 177.644 -0.484 RESID 16 (P): CA 63.740 63.740 62.853 0.887 RESID 16 (P): CB 32.100 32.100 31.440 0.660 RESID 17 (F): N 118.360 118.360 118.417 -0.057 RESID 17 (F): HA 4.550 4.550 4.295 0.255 RESID 17 (F): C 175.800 175.800 177.395 -1.595 RESID 17 (F): CA 58.580 58.580 62.121 -3.541 RESID 17 (F): CB 38.970 38.970 38.479 0.491 RESID 17 (F): H 8.040 8.040 8.189 -0.149 RESID 18 (Y): N 118.160 118.160 117.129 1.031 RESID 18 (Y): HA 4.350 4.350 4.280 0.070 RESID 18 (Y): C 174.860 174.860 177.040 -2.180 RESID 18 (Y): CA 58.340 58.340 60.070 -1.730 RESID 18 (Y): CB 38.500 38.500 37.212 1.288 RESID 18 (Y): H 7.250 7.250 8.052 -0.802 RESID 19 (Y): N 120.030 120.030 121.501 -1.471 RESID 19 (Y): HA 4.440 4.440 3.881 0.559 RESID 19 (Y): C 176.550 176.550 177.025 -0.475 RESID 19 (Y): CA 58.700 58.700 60.957 -2.257 RESID 19 (Y): CB 38.580 38.580 38.007 0.573 RESID 19 (Y): H 7.420 7.420 7.240 0.180 RESID 20 (D): N 119.720 119.720 118.115 1.605 RESID 20 (D): HA 4.650 4.650 4.204 0.446 RESID 20 (D): C 175.290 175.290 178.293 -3.003 RESID 20 (D): CA 53.900 53.900 56.688 -2.788 RESID 20 (D): CB 39.170 39.170 40.304 -1.134 RESID 20 (D): H 7.950 7.950 7.767 0.183 RESID 21 (Y): N 120.490 120.490 120.685 -0.195 RESID 21 (Y): HA 4.460 4.460 4.094 0.366 RESID 21 (Y): C 175.870 175.870 176.702 -0.832 RESID 21 (Y): CA 59.130 59.130 61.473 -2.343 RESID 21 (Y): CB 40.110 40.110 38.705 1.405 RESID 21 (Y): H 7.860 7.860 7.587 0.273 RESID 22 (E): N 119.820 119.820 116.864 2.956 RESID 22 (E): HA 3.980 3.980 3.936 0.044 RESID 22 (E): C 176.530 176.530 179.215 -2.685 RESID 22 (E): CA 57.240 57.240 59.055 -1.815 RESID 22 (E): CB 30.940 30.940 29.549 1.391 RESID 22 (E): H 8.060 8.060 7.816 0.244 RESID 23 (T): N 113.570 113.570 116.124 -2.554 RESID 23 (T): HA 4.350 4.350 3.958 0.392 RESID 23 (T): C 175.290 175.290 175.901 -0.611 RESID 23 (T): CA 63.220 63.220 65.578 -2.358 RESID 23 (T): CB 69.060 69.060 68.179 0.881 RESID 23 (T): H 7.880 7.880 7.208 0.672 RESID 24 (V): N 120.180 120.180 119.932 0.248 RESID 24 (V): HA 4.070 4.070 3.569 0.501 RESID 24 (V): C 176.430 176.430 176.989 -0.559 RESID 24 (V): CA 63.870 63.870 65.278 -1.408 RESID 24 (V): CB 32.110 32.110 31.279 0.831 RESID 24 (V): H 7.840 7.840 7.450 0.390 RESID 25 (R): N 120.980 120.980 117.401 3.579 RESID 25 (R): HA 4.340 4.340 4.127 0.213 RESID 25 (R): C 176.490 176.490 177.760 -1.270 RESID 25 (R): CA 57.390 57.390 58.490 -1.100 RESID 25 (R): CB 30.460 30.460 29.494 0.966 RESID 25 (R): H 8.070 8.070 7.341 0.729 RESID 26 (N): N 117.950 117.950 117.609 0.341 RESID 26 (N): HA 4.120 4.120 4.825 -0.705 RESID 26 (N): C 176.180 176.180 177.053 -0.873 RESID 26 (N): CA 54.040 54.040 53.966 0.074 RESID 26 (N): CB 38.720 38.720 38.651 0.069 RESID 26 (N): H 8.180 8.180 7.931 0.249 RESID 27 (G): N 108.190 108.190 109.047 -0.857 RESID 27 (G): C 174.840 174.840 175.762 -0.922 RESID 27 (G): CA 47.020 47.020 47.450 -0.430 RESID 27 (G): H 8.340 8.340 8.782 -0.442 RESID 28 (G): N 107.970 107.970 109.335 -1.365 RESID 28 (G): C 175.030 175.030 176.079 -1.049 RESID 28 (G): CA 47.330 47.330 46.735 0.595 RESID 28 (G): H 8.390 8.390 8.101 0.289 RESID 29 (L): N 120.290 120.290 122.680 -2.390 RESID 29 (L): HA 4.160 4.160 3.969 0.191 RESID 29 (L): C 178.420 178.420 178.945 -0.525 RESID 29 (L): CA 57.890 57.890 57.443 0.447 RESID 29 (L): CB 41.610 41.610 41.910 -0.300 RESID 29 (L): H 7.960 7.960 7.745 0.215 RESID 30 (I): N 117.620 117.620 119.252 -1.632 RESID 30 (I): HA 3.770 3.770 3.608 0.162 RESID 30 (I): C 177.220 177.220 178.076 -0.856 RESID 30 (I): CA 65.040 65.040 65.109 -0.069 RESID 30 (I): CB 37.170 37.170 37.946 -0.776 RESID 30 (I): H 7.820 7.820 7.599 0.221 RESID 31 (F): N 118.210 118.210 120.701 -2.491 RESID 31 (F): HA 4.270 4.270 4.013 0.257 RESID 31 (F): C 176.770 176.770 176.834 -0.064 RESID 31 (F): CA 61.430 61.430 61.633 -0.203 RESID 31 (F): CB 38.930 38.930 39.010 -0.080 RESID 31 (F): H 8.000 8.000 8.102 -0.102 RESID 32 (A): N 119.920 119.920 121.179 -1.259 RESID 32 (A): HA 3.960 3.960 3.865 0.095 RESID 32 (A): C 178.780 178.780 179.598 -0.818 RESID 32 (A): CA 55.460 55.460 55.314 0.146 RESID 32 (A): CB 18.340 18.340 17.927 0.413 RESID 32 (A): H 8.300 8.300 8.547 -0.247 RESID 33 (G): N 103.760 103.760 107.038 -3.278 RESID 33 (G): C 174.770 174.770 175.779 -1.009 RESID 33 (G): CA 47.590 47.590 46.925 0.665 RESID 33 (G): H 8.460 8.460 7.847 0.613 RESID 34 (L): N 120.970 120.970 122.666 -1.696 RESID 34 (L): HA 4.110 4.110 4.043 0.067 RESID 34 (L): C 177.970 177.970 178.155 -0.185 RESID 34 (L): CA 57.820 57.820 57.108 0.712 RESID 34 (L): CB 42.120 42.120 41.430 0.690 RESID 34 (L): H 8.380 8.380 7.399 0.981 RESID 35 (A): N 120.350 120.350 122.055 -1.705 RESID 35 (A): HA 3.830 3.830 3.786 0.044 RESID 35 (A): C 178.710 178.710 179.439 -0.729 RESID 35 (A): CA 55.580 55.580 54.862 0.718 RESID 35 (A): CB 17.620 17.620 17.736 -0.116 RESID 35 (A): H 8.450 8.450 7.732 0.718 RESID 36 (F): N 116.680 116.680 119.428 -2.748 RESID 36 (F): HA 4.170 4.170 4.084 0.086 RESID 36 (F): C 174.170 174.170 177.297 -3.127 RESID 36 (F): CA 61.470 61.470 61.257 0.213 RESID 36 (F): CB 39.490 39.490 39.282 0.207 RESID 36 (F): H 8.280 8.280 8.089 0.191 RESID 37 (I): N 117.950 117.950 118.795 -0.845 RESID 37 (I): HA 3.600 3.600 3.407 0.193 RESID 37 (I): C 177.470 177.470 177.743 -0.273 RESID 37 (I): CA 64.910 64.910 65.357 -0.447 RESID 37 (I): H 8.180 8.180 7.736 0.444 RESID 38 (V): N 119.230 119.230 116.410 2.820 RESID 38 (V): HA 3.510 3.510 3.591 -0.081 RESID 38 (V): C 177.870 177.870 177.984 -0.114 RESID 38 (V): CA 67.650 67.650 66.037 1.613 RESID 38 (V): H 8.590 8.590 7.540 1.050 RESID 39 (G): N 106.730 106.730 107.797 -1.067 RESID 39 (G): C 174.730 174.730 175.402 -0.672 RESID 39 (G): CA 48.110 48.110 47.017 1.093 RESID 39 (G): H 8.700 8.700 7.615 1.085 RESID 40 (L): N 121.450 121.450 122.979 -1.529 RESID 40 (L): HA 4.000 4.000 3.907 0.093 RESID 40 (L): C 178.720 178.720 178.247 0.473 RESID 40 (L): CA 58.410 58.410 56.964 1.446 RESID 40 (L): CB 41.320 41.320 41.719 -0.399 RESID 40 (L): H 8.460 8.460 7.068 1.392 RESID 41 (L): N 118.700 118.700 118.471 0.229 RESID 41 (L): HA 4.070 4.070 3.891 0.179 RESID 41 (L): C 180.010 180.010 179.256 0.754 RESID 41 (L): CA 58.530 58.530 57.861 0.669 RESID 41 (L): CB 41.340 41.340 41.441 -0.101 RESID 41 (L): H 8.400 8.400 7.255 1.145 RESID 42 (I): N 120.890 120.890 117.593 3.297 RESID 42 (I): HA 3.640 3.640 3.724 -0.084 RESID 42 (I): C 178.570 178.570 178.296 0.274 RESID 42 (I): CA 66.120 66.120 64.739 1.381 RESID 42 (I): H 8.630 8.630 7.087 1.543 RESID 43 (L): N 121.160 121.160 119.304 1.856 RESID 43 (L): HA 3.980 3.980 3.940 0.040 RESID 43 (L): C 179.710 179.710 179.019 0.691 RESID 43 (L): CA 58.680 58.680 57.624 1.056 RESID 43 (L): CB 42.230 42.230 41.509 0.721 RESID 43 (L): H 8.440 8.440 7.347 1.093 RESID 44 (L): N 118.620 118.620 117.588 1.032 RESID 44 (L): HA 4.110 4.110 3.965 0.145 RESID 44 (L): C 179.200 179.200 179.058 0.142 RESID 44 (L): CA 58.320 58.320 57.700 0.620 RESID 44 (L): CB 41.580 41.580 41.346 0.234 RESID 44 (L): H 9.010 9.010 7.539 1.471 RESID 45 (S): N 114.640 114.640 113.733 0.907 RESID 45 (S): HA 4.170 4.170 4.263 -0.093 RESID 45 (S): C 174.860 174.860 177.098 -2.238 RESID 45 (S): CA 62.490 62.490 61.620 0.870 RESID 45 (S): H 8.510 8.510 7.759 0.751 RESID 46 (R): N 121.410 121.410 122.075 -0.665 RESID 46 (R): HA 4.440 4.440 4.131 0.309 RESID 46 (R): C 178.870 178.870 177.974 0.896 RESID 46 (R): CA 59.310 59.310 58.817 0.493 RESID 46 (R): H 8.240 8.240 7.534 0.706 RESID 47 (R): N 118.110 118.110 119.005 -0.895 RESID 47 (R): HA 4.210 4.210 4.098 0.112 RESID 47 (R): C 178.120 178.120 178.285 -0.165 RESID 47 (R): CA 58.010 58.010 58.420 -0.410 RESID 47 (R): H 8.070 8.070 7.545 0.525 RESID 48 (F): N 117.120 117.120 116.457 0.663 RESID 48 (F): HA 4.690 4.690 4.263 0.427 RESID 48 (F): C 176.740 176.740 177.710 -0.970 RESID 48 (F): CA 59.630 59.630 61.252 -1.622 RESID 48 (F): CB 38.750 38.750 38.987 -0.237 RESID 48 (F): H 8.250 8.250 7.840 0.410 RESID 49 (R): N 118.640 118.640 117.733 0.907 RESID 49 (R): HA 4.470 4.470 4.313 0.157 RESID 49 (R): C 177.080 177.080 176.451 0.629 RESID 49 (R): CA 57.400 57.400 57.227 0.173 RESID 49 (R): CB 28.850 28.850 31.493 -2.643 RESID 49 (R): H 8.130 8.130 7.870 0.260 RESID 50 (S): N 115.030 115.030 111.099 3.931 RESID 50 (S): HA 4.530 4.530 4.223 0.307 RESID 50 (S): C 175.650 175.650 173.719 1.931 RESID 50 (S): CA 59.260 59.260 59.099 0.161 RESID 50 (S): CB 63.950 63.950 62.227 1.723 RESID 50 (S): H 8.150 8.150 8.818 -0.668 RESID 51 (G): N 110.280 110.280 105.508 4.772 RESID 51 (G): C 174.880 174.880 174.651 0.229 RESID 51 (G): CA 45.870 45.870 45.764 0.106 RESID 51 (G): H 8.210 8.210 8.119 0.091 RESID 52 (G): N 108.120 108.120 109.679 -1.559 RESID 52 (G): C 174.090 174.090 173.743 0.347 RESID 52 (G): CA 45.580 45.580 45.331 0.249 RESID 52 (G): H 8.190 8.190 8.176 0.014 RESID 53 (N): N 118.240 118.240 122.226 -3.986 RESID 53 (N): HA 4.760 4.760 4.747 0.013 RESID 53 (N): C 175.160 175.160 174.622 0.538 RESID 53 (N): CA 53.660 53.660 53.249 0.410 RESID 53 (N): CB 39.170 39.170 38.865 0.304 RESID 53 (N): H 8.220 8.220 8.601 -0.381 RESID 54 (K): N 120.890 120.890 121.472 -0.582 RESID 54 (K): HA 4.370 4.370 4.544 -0.174 RESID 54 (K): C 176.410 176.410 175.870 0.540 RESID 54 (K): CA 56.420 56.420 55.759 0.661 RESID 54 (K): CB 29.790 29.790 34.520 -4.731 RESID 54 (K): H 8.180 8.180 8.286 -0.106 RESID 55 (K): N 121.250 121.250 123.481 -2.231 RESID 55 (K): HA 4.370 4.370 4.520 -0.150 RESID 55 (K): C 176.730 176.730 177.737 -1.007 RESID 55 (K): CA 56.620 56.620 56.878 -0.258 RESID 55 (K): CB 33.010 33.010 32.610 0.400 RESID 55 (K): H 8.140 8.140 8.637 -0.497 RESID 56 (R): N 120.300 120.300 121.277 -0.977 RESID 56 (R): HA 4.400 4.400 4.203 0.197 RESID 56 (R): C 175.870 175.870 176.350 -0.480 RESID 56 (R): CA 56.700 56.700 57.256 -0.556 RESID 56 (R): CB 31.130 31.130 30.109 1.021 RESID 56 (R): H 8.110 8.110 8.306 -0.196 RESID 57 (R): N 119.150 119.150 117.986 1.164 RESID 57 (R): HA 4.360 4.360 3.997 0.363 RESID 57 (R): C 175.940 175.940 175.502 0.438 RESID 57 (R): CA 56.370 56.370 57.557 -1.187 RESID 57 (R): CB 30.970 30.970 29.656 1.314 RESID 57 (R): H 8.010 8.010 7.957 0.053 RESID 58 (Q): N 119.980 119.980 118.087 1.893 RESID 58 (Q): HA 4.400 4.400 4.555 -0.155 RESID 58 (Q): C 175.930 175.930 175.864 0.066 RESID 58 (Q): CA 55.810 55.810 55.849 -0.039 RESID 58 (Q): CB 29.790 29.790 29.641 0.149 RESID 58 (Q): H 8.120 8.120 8.452 -0.332 RESID 59 (I): N 121.470 121.470 117.979 3.491 RESID 59 (I): HA 4.200 4.200 4.361 -0.161 RESID 59 (I): C 175.930 175.930 175.092 0.838 RESID 59 (I): CA 61.560 61.560 61.685 -0.125 RESID 59 (I): CB 38.810 38.810 38.983 -0.173 RESID 59 (I): H 8.060 8.060 8.660 -0.600 RESID 60 (N): N 122.180 122.180 117.878 4.302 RESID 60 (N): HA 4.810 4.810 4.669 0.141 RESID 60 (N): C 175.090 175.090 174.845 0.245 RESID 60 (N): CA 53.460 53.460 52.423 1.037 RESID 60 (N): CB 39.260 39.260 39.936 -0.676 RESID 60 (N): H 8.410 8.410 7.464 0.946 RESID 61 (E): N 121.650 121.650 119.533 2.117 RESID 61 (E): HA 4.400 4.400 4.211 0.189 RESID 61 (E): C 175.830 175.830 176.115 -0.285 RESID 61 (E): CA 56.110 56.110 58.259 -2.149 RESID 61 (E): CB 29.750 29.750 30.127 -0.377 RESID 61 (E): H 8.360 8.360 8.683 -0.323 RESID 62 (D): N 121.230 121.230 115.977 5.253 RESID 62 (D): HA 4.680 4.680 4.759 -0.079 RESID 62 (D): C 175.930 175.930 174.281 1.649 RESID 62 (D): CA 54.100 54.100 53.739 0.361 RESID 62 (D): CB 40.610 40.610 41.989 -1.379 RESID 62 (D): H 8.350 8.350 7.782 0.568 RESID 63 (E): N 122.180 122.180 120.322 1.858 RESID 63 (E): HA 4.690 4.690 4.625 0.065 RESID 63 (E): CA 53.910 53.910 54.849 -0.939 RESID 63 (E): H 8.140 8.140 8.546 -0.406 N HA C CA CB H RESID 3 (R): -1.112 -0.422 -0.006 0.011 -0.132 -0.644 RESID 4 (W): 0.196 0.002 1.420 1.095 -0.469 -0.523 RESID 5 (Y): -0.561 -0.077 0.215 1.707 -1.754 -0.182 RESID 6 (L): -1.891 0.489 -0.734 -1.258 0.162 -0.911 RESID 7 (G): -1.843 ----- -0.041 1.032 ----- -0.876 RESID 8 (G): -0.727 ----- -0.337 1.008 ----- 0.319 RESID 9 (S): -0.646 -0.018 ----- -0.192 0.027 -0.468 RESID 10 (P): ----- 0.097 -0.263 -0.840 0.106 ----- RESID 11 (K): 2.893 0.001 -0.204 0.498 0.074 0.112 RESID 12 (G): -0.339 ----- -0.008 -0.773 ----- -0.036 RESID 13 (D): 1.191 -0.056 -0.237 0.071 -0.975 -0.072 RESID 14 (V): -0.956 -0.320 1.125 1.176 -1.135 0.131 RESID 15 (D): 2.308 -0.262 ----- -0.410 ----- -0.239 RESID 16 (P): ----- 0.128 -0.484 0.887 0.660 ----- RESID 17 (F): -0.057 0.255 -1.595 -3.541 0.491 -0.149 RESID 18 (Y): 1.031 0.070 -2.180 -1.730 1.288 -0.802 RESID 19 (Y): -1.471 0.559 -0.475 -2.257 0.573 0.180 RESID 20 (D): 1.605 0.446 -3.003 -2.788 -1.134 0.183 RESID 21 (Y): -0.195 0.366 -0.832 -2.343 1.405 0.273 RESID 22 (E): 2.956 0.044 -2.685 -1.815 1.391 0.244 RESID 23 (T): -2.554 0.392 -0.611 -2.358 0.881 0.672 RESID 24 (V): 0.248 0.501 -0.559 -1.408 0.831 0.390 RESID 25 (R): 3.579 0.213 -1.270 -1.100 0.966 0.729 RESID 26 (N): 0.341 -0.705 -0.873 0.074 0.069 0.249 RESID 27 (G): -0.857 ----- -0.922 -0.430 ----- -0.442 RESID 28 (G): -1.365 ----- -1.049 0.595 ----- 0.289 RESID 29 (L): -2.390 0.191 -0.525 0.447 -0.300 0.215 RESID 30 (I): -1.632 0.162 -0.856 -0.069 -0.776 0.221 RESID 31 (F): -2.491 0.257 -0.064 -0.203 -0.080 -0.102 RESID 32 (A): -1.259 0.095 -0.818 0.146 0.413 -0.247 RESID 33 (G): -3.278 ----- -1.009 0.665 ----- 0.613 RESID 34 (L): -1.696 0.067 -0.185 0.712 0.690 0.981 RESID 35 (A): -1.705 0.044 -0.729 0.718 -0.116 0.718 RESID 36 (F): -2.748 0.086 -3.127 0.213 0.207 0.191 RESID 37 (I): -0.845 0.193 -0.273 -0.447 ----- 0.444 RESID 38 (V): 2.820 -0.081 -0.114 1.613 ----- 1.050 RESID 39 (G): -1.067 ----- -0.672 1.093 ----- 1.085 RESID 40 (L): -1.529 0.093 0.473 1.446 -0.399 1.392 RESID 41 (L): 0.229 0.179 0.754 0.669 -0.101 1.145 RESID 42 (I): 3.297 -0.084 0.274 1.381 ----- 1.543 RESID 43 (L): 1.856 0.040 0.691 1.056 0.721 1.093 RESID 44 (L): 1.032 0.145 0.142 0.620 0.234 1.471 RESID 45 (S): 0.907 -0.093 -2.238 0.870 ----- 0.751 RESID 46 (R): -0.665 0.309 0.896 0.493 ----- 0.706 RESID 47 (R): -0.895 0.112 -0.165 -0.410 ----- 0.525 RESID 48 (F): 0.663 0.427 -0.970 -1.622 -0.237 0.410 RESID 49 (R): 0.907 0.157 0.629 0.173 -2.643 0.260 RESID 50 (S): 3.931 0.307 1.931 0.161 1.723 -0.668 RESID 51 (G): 4.772 ----- 0.229 0.106 ----- 0.091 RESID 52 (G): -1.559 ----- 0.347 0.249 ----- 0.014 RESID 53 (N): -3.986 0.013 0.538 0.410 0.304 -0.381 RESID 54 (K): -0.582 -0.174 0.540 0.661 -4.731 -0.106 RESID 55 (K): -2.231 -0.150 -1.007 -0.258 0.400 -0.497 RESID 56 (R): -0.977 0.197 -0.480 -0.556 1.021 -0.196 RESID 57 (R): 1.164 0.363 0.438 -1.187 1.314 0.053 RESID 58 (Q): 1.893 -0.155 0.066 -0.039 0.149 -0.332 RESID 59 (I): 3.491 -0.161 0.838 -0.125 -0.173 -0.600 RESID 60 (N): 4.302 0.141 0.245 1.037 -0.676 0.946 RESID 61 (E): 2.117 0.189 -0.285 -2.149 -0.377 -0.323 RESID 62 (D): 5.253 -0.079 1.649 0.361 -1.379 0.568 RESID 63 (E): 1.858 0.065 ----- -0.939 ----- -0.406 DATA CS_STAT_INFO N RMS: 2.112 ppm Count: 60 Average Difference: -0.186 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 71 Average Difference: -0.112 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 59 Average Difference: 0.319 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 62 Average Difference: 0.121 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 45 Average Difference: 0.026 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 60 Average Difference: -0.182 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 123.547 -0.227 RESID 2 (D): HA 4.620 4.620 5.265 -0.645 RESID 2 (D): C 175.130 175.130 175.528 -0.398 RESID 2 (D): CA 54.130 54.130 53.504 0.626 RESID 2 (D): CB 40.570 40.570 43.816 -3.246 RESID 2 (D): H 8.560 8.560 8.332 0.228 RESID 3 (R): N 118.430 118.430 119.310 -0.880 RESID 3 (R): HA 4.170 4.170 4.532 -0.362 RESID 3 (R): C 175.600 175.600 175.527 0.073 RESID 3 (R): CA 56.350 56.350 55.642 0.708 RESID 3 (R): CB 30.820 30.820 31.172 -0.352 RESID 3 (R): H 7.900 7.900 8.313 -0.413 RESID 4 (W): N 119.870 119.870 119.038 0.832 RESID 4 (W): HA 4.660 4.660 4.894 -0.234 RESID 4 (W): C 175.580 175.580 175.952 -0.372 RESID 4 (W): CA 57.940 57.940 56.356 1.583 RESID 4 (W): CB 30.070 30.070 29.908 0.162 RESID 4 (W): H 7.640 7.640 8.091 -0.451 RESID 5 (Y): N 119.360 119.360 117.846 1.514 RESID 5 (Y): HA 4.500 4.500 4.737 -0.237 RESID 5 (Y): C 175.530 175.530 175.376 0.154 RESID 5 (Y): CA 58.090 58.090 56.045 2.045 RESID 5 (Y): CB 38.710 38.710 38.225 0.485 RESID 5 (Y): H 7.600 7.600 7.636 -0.036 RESID 6 (L): N 121.770 121.770 121.213 0.557 RESID 6 (L): HA 4.290 4.290 3.964 0.326 RESID 6 (L): C 177.550 177.550 177.421 0.129 RESID 6 (L): CA 55.450 55.450 55.981 -0.531 RESID 6 (L): CB 42.200 42.200 42.110 0.090 RESID 6 (L): H 7.810 7.810 8.287 -0.477 RESID 7 (G): N 107.610 107.610 106.708 0.902 RESID 7 (G): C 174.780 174.780 174.119 0.661 RESID 7 (G): CA 45.760 45.760 44.918 0.842 RESID 7 (G): H 7.780 7.780 8.519 -0.739 RESID 8 (G): N 108.050 108.050 109.262 -1.212 RESID 8 (G): C 173.830 173.830 173.985 -0.155 RESID 8 (G): CA 45.270 45.270 44.387 0.883 RESID 8 (G): H 7.980 7.980 7.469 0.511 RESID 9 (S): N 115.710 115.710 118.155 -2.445 RESID 9 (S): HA 4.790 4.790 4.748 0.042 RESID 9 (S): CA 56.450 56.450 55.320 1.130 RESID 9 (S): CB 63.840 63.840 64.197 -0.357 RESID 9 (S): H 8.060 8.060 8.227 -0.167 RESID 10 (P): HA 4.480 4.480 4.670 -0.190 RESID 10 (P): C 177.070 177.070 176.546 0.524 RESID 10 (P): CA 63.640 63.640 62.862 0.778 RESID 10 (P): CB 32.140 32.140 31.224 0.916 RESID 11 (K): N 120.270 120.270 123.827 -3.557 RESID 11 (K): HA 4.340 4.340 4.239 0.101 RESID 11 (K): C 177.170 177.170 177.519 -0.349 RESID 11 (K): CA 56.770 56.770 56.640 0.130 RESID 11 (K): CB 33.040 33.040 32.495 0.545 RESID 11 (K): H 8.190 8.190 8.449 -0.259 RESID 12 (G): N 108.680 108.680 106.867 1.813 RESID 12 (G): C 174.030 174.030 175.340 -1.310 RESID 12 (G): CA 45.680 45.680 45.289 0.391 RESID 12 (G): H 8.170 8.170 8.470 -0.300 RESID 13 (D): N 119.800 119.800 120.058 -0.258 RESID 13 (D): HA 4.740 4.740 4.535 0.205 RESID 13 (D): C 175.540 175.540 175.857 -0.317 RESID 13 (D): CA 53.860 53.860 56.130 -2.269 RESID 13 (D): CB 40.060 40.060 41.082 -1.022 RESID 13 (D): H 8.200 8.200 8.679 -0.479 RESID 14 (V): N 118.290 118.290 112.866 5.424 RESID 14 (V): HA 4.210 4.210 4.339 -0.129 RESID 14 (V): C 175.290 175.290 174.021 1.269 RESID 14 (V): CA 62.050 62.050 60.922 1.129 RESID 14 (V): CB 33.130 33.130 35.203 -2.072 RESID 14 (V): H 7.830 7.830 7.547 0.283 RESID 15 (D): N 123.260 123.260 121.774 1.486 RESID 15 (D): HA 4.920 4.920 5.219 -0.299 RESID 15 (D): CA 52.030 52.030 52.037 -0.007 RESID 15 (D): H 8.240 8.240 8.550 -0.310 RESID 16 (P): HA 4.440 4.440 4.569 -0.129 RESID 16 (P): C 177.160 177.160 178.179 -1.019 RESID 16 (P): CA 63.740 63.740 63.490 0.250 RESID 16 (P): CB 32.100 32.100 31.695 0.405 RESID 17 (F): N 118.360 118.360 118.120 0.240 RESID 17 (F): HA 4.550 4.550 4.151 0.399 RESID 17 (F): C 175.800 175.800 177.374 -1.574 RESID 17 (F): CA 58.580 58.580 62.527 -3.947 RESID 17 (F): CB 38.970 38.970 38.443 0.527 RESID 17 (F): H 8.040 8.040 8.387 -0.347 RESID 18 (Y): N 118.160 118.160 117.462 0.698 RESID 18 (Y): HA 4.350 4.350 4.129 0.221 RESID 18 (Y): C 174.860 174.860 177.781 -2.921 RESID 18 (Y): CA 58.340 58.340 61.961 -3.621 RESID 18 (Y): CB 38.500 38.500 37.913 0.587 RESID 18 (Y): H 7.250 7.250 7.826 -0.576 RESID 19 (Y): N 120.030 120.030 119.358 0.672 RESID 19 (Y): HA 4.440 4.440 4.156 0.284 RESID 19 (Y): C 176.550 176.550 177.484 -0.934 RESID 19 (Y): CA 58.700 58.700 61.102 -2.402 RESID 19 (Y): CB 38.580 38.580 38.602 -0.022 RESID 19 (Y): H 7.420 7.420 8.324 -0.904 RESID 20 (D): N 119.720 119.720 118.373 1.347 RESID 20 (D): HA 4.650 4.650 4.351 0.299 RESID 20 (D): C 175.290 175.290 178.167 -2.877 RESID 20 (D): CA 53.900 53.900 55.797 -1.897 RESID 20 (D): CB 39.170 39.170 40.361 -1.191 RESID 20 (D): H 7.950 7.950 8.530 -0.580 RESID 21 (Y): N 120.490 120.490 121.059 -0.569 RESID 21 (Y): HA 4.460 4.460 4.074 0.386 RESID 21 (Y): C 175.870 175.870 177.598 -1.728 RESID 21 (Y): CA 59.130 59.130 61.720 -2.590 RESID 21 (Y): CB 40.110 40.110 38.650 1.460 RESID 21 (Y): H 7.860 7.860 8.189 -0.329 RESID 22 (E): N 119.820 119.820 117.214 2.606 RESID 22 (E): HA 3.980 3.980 3.928 0.052 RESID 22 (E): C 176.530 176.530 178.516 -1.986 RESID 22 (E): CA 57.240 57.240 59.432 -2.192 RESID 22 (E): CB 30.940 30.940 28.833 2.107 RESID 22 (E): H 8.060 8.060 8.282 -0.222 RESID 23 (T): N 113.570 113.570 111.731 1.839 RESID 23 (T): HA 4.350 4.350 3.966 0.384 RESID 23 (T): C 175.290 175.290 176.314 -1.024 RESID 23 (T): CA 63.220 63.220 64.927 -1.707 RESID 23 (T): CB 69.060 69.060 67.955 1.105 RESID 23 (T): H 7.880 7.880 7.828 0.052 RESID 24 (V): N 120.180 120.180 120.911 -0.731 RESID 24 (V): HA 4.070 4.070 3.516 0.554 RESID 24 (V): C 176.430 176.430 177.335 -0.905 RESID 24 (V): CA 63.870 63.870 65.130 -1.260 RESID 24 (V): CB 32.110 32.110 31.287 0.824 RESID 24 (V): H 7.840 7.840 7.421 0.419 RESID 25 (R): N 120.980 120.980 118.740 2.240 RESID 25 (R): HA 4.340 4.340 4.053 0.287 RESID 25 (R): C 176.490 176.490 177.865 -1.375 RESID 25 (R): CA 57.390 57.390 59.057 -1.667 RESID 25 (R): CB 30.460 30.460 29.973 0.487 RESID 25 (R): H 8.070 8.070 7.418 0.652 RESID 26 (N): N 117.950 117.950 116.630 1.320 RESID 26 (N): HA 4.120 4.120 4.844 -0.724 RESID 26 (N): C 176.180 176.180 176.854 -0.674 RESID 26 (N): CA 54.040 54.040 53.306 0.734 RESID 26 (N): CB 38.720 38.720 38.553 0.167 RESID 26 (N): H 8.180 8.180 7.839 0.341 RESID 27 (G): N 108.190 108.190 109.253 -1.063 RESID 27 (G): C 174.840 174.840 175.538 -0.698 RESID 27 (G): CA 47.020 47.020 47.376 -0.356 RESID 27 (G): H 8.340 8.340 8.745 -0.405 RESID 28 (G): N 107.970 107.970 109.386 -1.416 RESID 28 (G): C 175.030 175.030 175.741 -0.711 RESID 28 (G): CA 47.330 47.330 46.963 0.367 RESID 28 (G): H 8.390 8.390 8.074 0.316 RESID 29 (L): N 120.290 120.290 122.790 -2.500 RESID 29 (L): HA 4.160 4.160 4.114 0.046 RESID 29 (L): C 178.420 178.420 178.529 -0.109 RESID 29 (L): CA 57.890 57.890 57.131 0.759 RESID 29 (L): CB 41.610 41.610 42.096 -0.486 RESID 29 (L): H 7.960 7.960 7.754 0.206 RESID 30 (I): N 117.620 117.620 119.113 -1.493 RESID 30 (I): HA 3.770 3.770 3.595 0.175 RESID 30 (I): C 177.220 177.220 177.959 -0.739 RESID 30 (I): CA 65.040 65.040 65.432 -0.392 RESID 30 (I): CB 37.170 37.170 37.851 -0.681 RESID 30 (I): H 7.820 7.820 7.603 0.217 RESID 31 (F): N 118.210 118.210 120.658 -2.448 RESID 31 (F): HA 4.270 4.270 4.018 0.252 RESID 31 (F): C 176.770 176.770 176.852 -0.082 RESID 31 (F): CA 61.430 61.430 61.661 -0.231 RESID 31 (F): CB 38.930 38.930 39.049 -0.119 RESID 31 (F): H 8.000 8.000 8.151 -0.151 RESID 32 (A): N 119.920 119.920 121.148 -1.228 RESID 32 (A): HA 3.960 3.960 3.896 0.064 RESID 32 (A): C 178.780 178.780 179.598 -0.818 RESID 32 (A): CA 55.460 55.460 55.320 0.140 RESID 32 (A): CB 18.340 18.340 17.935 0.405 RESID 32 (A): H 8.300 8.300 8.591 -0.291 RESID 33 (G): N 103.760 103.760 106.831 -3.071 RESID 33 (G): C 174.770 174.770 176.138 -1.368 RESID 33 (G): CA 47.590 47.590 46.962 0.628 RESID 33 (G): H 8.460 8.460 7.827 0.633 RESID 34 (L): N 120.970 120.970 122.307 -1.337 RESID 34 (L): HA 4.110 4.110 3.959 0.151 RESID 34 (L): C 177.970 177.970 178.751 -0.781 RESID 34 (L): CA 57.820 57.820 57.222 0.598 RESID 34 (L): CB 42.120 42.120 41.572 0.548 RESID 34 (L): H 8.380 8.380 7.419 0.961 RESID 35 (A): N 120.350 120.350 122.589 -2.239 RESID 35 (A): HA 3.830 3.830 3.800 0.030 RESID 35 (A): C 178.710 178.710 179.372 -0.662 RESID 35 (A): CA 55.580 55.580 54.887 0.693 RESID 35 (A): CB 17.620 17.620 17.870 -0.250 RESID 35 (A): H 8.450 8.450 7.779 0.671 RESID 36 (F): N 116.680 116.680 119.480 -2.800 RESID 36 (F): HA 4.170 4.170 4.101 0.069 RESID 36 (F): C 174.170 174.170 177.309 -3.139 RESID 36 (F): CA 61.470 61.470 61.266 0.204 RESID 36 (F): CB 39.490 39.490 39.403 0.087 RESID 36 (F): H 8.280 8.280 8.081 0.199 RESID 37 (I): N 117.950 117.950 118.831 -0.881 RESID 37 (I): HA 3.600 3.600 3.563 0.037 RESID 37 (I): C 177.470 177.470 177.989 -0.519 RESID 37 (I): CA 64.910 64.910 64.862 0.048 RESID 37 (I): H 8.180 8.180 7.695 0.485 RESID 38 (V): N 119.230 119.230 118.724 0.506 RESID 38 (V): HA 3.510 3.510 3.590 -0.080 RESID 38 (V): C 177.870 177.870 178.305 -0.435 RESID 38 (V): CA 67.650 67.650 66.752 0.898 RESID 38 (V): H 8.590 8.590 7.727 0.863 RESID 39 (G): N 106.730 106.730 106.741 -0.011 RESID 39 (G): C 174.730 174.730 175.658 -0.928 RESID 39 (G): CA 48.110 48.110 47.107 1.003 RESID 39 (G): H 8.700 8.700 7.503 1.197 RESID 40 (L): N 121.450 121.450 122.703 -1.253 RESID 40 (L): HA 4.000 4.000 3.928 0.072 RESID 40 (L): C 178.720 178.720 178.391 0.329 RESID 40 (L): CA 58.410 58.410 57.067 1.343 RESID 40 (L): CB 41.320 41.320 41.782 -0.462 RESID 40 (L): H 8.460 8.460 6.944 1.516 RESID 41 (L): N 118.700 118.700 118.901 -0.201 RESID 41 (L): HA 4.070 4.070 3.955 0.115 RESID 41 (L): C 180.010 180.010 179.316 0.694 RESID 41 (L): CA 58.530 58.530 58.386 0.144 RESID 41 (L): CB 41.340 41.340 41.122 0.218 RESID 41 (L): H 8.400 8.400 7.397 1.003 RESID 42 (I): N 120.890 120.890 118.093 2.797 RESID 42 (I): HA 3.640 3.640 3.750 -0.110 RESID 42 (I): C 178.570 178.570 178.151 0.419 RESID 42 (I): CA 66.120 66.120 64.547 1.573 RESID 42 (I): H 8.630 8.630 7.080 1.550 RESID 43 (L): N 121.160 121.160 119.650 1.510 RESID 43 (L): HA 3.980 3.980 3.995 -0.015 RESID 43 (L): C 179.710 179.710 179.620 0.090 RESID 43 (L): CA 58.680 58.680 57.738 0.942 RESID 43 (L): CB 42.230 42.230 40.674 1.556 RESID 43 (L): H 8.440 8.440 7.529 0.911 RESID 44 (L): N 118.620 118.620 117.899 0.721 RESID 44 (L): HA 4.110 4.110 4.009 0.101 RESID 44 (L): C 179.200 179.200 179.270 -0.070 RESID 44 (L): CA 58.320 58.320 57.850 0.470 RESID 44 (L): CB 41.580 41.580 41.072 0.508 RESID 44 (L): H 9.010 9.010 7.644 1.366 RESID 45 (S): N 114.640 114.640 114.016 0.624 RESID 45 (S): HA 4.170 4.170 4.301 -0.131 RESID 45 (S): C 174.860 174.860 176.846 -1.986 RESID 45 (S): CA 62.490 62.490 61.665 0.825 RESID 45 (S): H 8.510 8.510 7.864 0.646 RESID 46 (R): N 121.410 121.410 121.323 0.087 RESID 46 (R): HA 4.440 4.440 4.084 0.356 RESID 46 (R): C 178.870 178.870 178.437 0.433 RESID 46 (R): CA 59.310 59.310 59.093 0.217 RESID 46 (R): H 8.240 8.240 7.564 0.676 RESID 47 (R): N 118.110 118.110 117.482 0.628 RESID 47 (R): HA 4.210 4.210 4.051 0.159 RESID 47 (R): C 178.120 178.120 177.800 0.320 RESID 47 (R): CA 58.010 58.010 58.202 -0.192 RESID 47 (R): H 8.070 8.070 7.471 0.599 RESID 48 (F): N 117.120 117.120 116.455 0.665 RESID 48 (F): HA 4.690 4.690 4.264 0.426 RESID 48 (F): C 176.740 176.740 177.004 -0.264 RESID 48 (F): CA 59.630 59.630 61.052 -1.422 RESID 48 (F): CB 38.750 38.750 39.024 -0.274 RESID 48 (F): H 8.250 8.250 7.540 0.710 RESID 49 (R): N 118.640 118.640 119.229 -0.589 RESID 49 (R): HA 4.470 4.470 3.966 0.504 RESID 49 (R): C 177.080 177.080 177.612 -0.532 RESID 49 (R): CA 57.400 57.400 59.561 -2.161 RESID 49 (R): CB 28.850 28.850 30.575 -1.724 RESID 49 (R): H 8.130 8.130 7.724 0.406 RESID 50 (S): N 115.030 115.030 112.833 2.197 RESID 50 (S): HA 4.530 4.530 4.162 0.368 RESID 50 (S): C 175.650 175.650 174.245 1.405 RESID 50 (S): CA 59.260 59.260 59.275 -0.015 RESID 50 (S): CB 63.950 63.950 61.807 2.143 RESID 50 (S): H 8.150 8.150 8.030 0.120 RESID 51 (G): N 110.280 110.280 106.995 3.285 RESID 51 (G): C 174.880 174.880 173.957 0.923 RESID 51 (G): CA 45.870 45.870 45.772 0.098 RESID 51 (G): H 8.210 8.210 8.590 -0.380 RESID 52 (G): N 108.120 108.120 109.923 -1.803 RESID 52 (G): C 174.090 174.090 173.547 0.543 RESID 52 (G): CA 45.580 45.580 44.681 0.899 RESID 52 (G): H 8.190 8.190 7.636 0.554 RESID 53 (N): N 118.240 118.240 117.418 0.822 RESID 53 (N): HA 4.760 4.760 4.601 0.159 RESID 53 (N): C 175.160 175.160 175.450 -0.290 RESID 53 (N): CA 53.660 53.660 54.292 -0.632 RESID 53 (N): CB 39.170 39.170 38.959 0.211 RESID 53 (N): H 8.220 8.220 8.580 -0.360 RESID 54 (K): N 120.890 120.890 118.662 2.228 RESID 54 (K): HA 4.370 4.370 4.506 -0.136 RESID 54 (K): C 176.410 176.410 176.302 0.108 RESID 54 (K): CA 56.420 56.420 54.820 1.600 RESID 54 (K): CB 29.790 29.790 34.972 -5.182 RESID 54 (K): H 8.180 8.180 7.862 0.318 RESID 55 (K): N 121.250 121.250 122.385 -1.135 RESID 55 (K): HA 4.370 4.370 4.221 0.149 RESID 55 (K): C 176.730 176.730 178.007 -1.277 RESID 55 (K): CA 56.620 56.620 58.756 -2.136 RESID 55 (K): CB 33.010 33.010 32.714 0.296 RESID 55 (K): H 8.140 8.140 8.682 -0.542 RESID 56 (R): N 120.300 120.300 116.961 3.339 RESID 56 (R): HA 4.400 4.400 4.154 0.246 RESID 56 (R): C 175.870 175.870 176.674 -0.804 RESID 56 (R): CA 56.700 56.700 57.247 -0.547 RESID 56 (R): CB 31.130 31.130 30.219 0.911 RESID 56 (R): H 8.110 8.110 8.252 -0.142 RESID 57 (R): N 119.150 119.150 115.067 4.083 RESID 57 (R): HA 4.360 4.360 4.063 0.297 RESID 57 (R): C 175.940 175.940 174.655 1.285 RESID 57 (R): CA 56.370 56.370 57.146 -0.776 RESID 57 (R): CB 30.970 30.970 29.254 1.716 RESID 57 (R): H 8.010 8.010 7.399 0.611 RESID 58 (Q): N 119.980 119.980 119.587 0.393 RESID 58 (Q): HA 4.400 4.400 4.742 -0.342 RESID 58 (Q): C 175.930 175.930 175.840 0.090 RESID 58 (Q): CA 55.810 55.810 54.930 0.880 RESID 58 (Q): CB 29.790 29.790 31.602 -1.812 RESID 58 (Q): H 8.120 8.120 8.399 -0.279 RESID 59 (I): N 121.470 121.470 119.582 1.888 RESID 59 (I): HA 4.200 4.200 3.912 0.288 RESID 59 (I): C 175.930 175.930 175.770 0.160 RESID 59 (I): CA 61.560 61.560 62.434 -0.874 RESID 59 (I): CB 38.810 38.810 38.097 0.713 RESID 59 (I): H 8.060 8.060 8.488 -0.428 RESID 60 (N): N 122.180 122.180 117.564 4.616 RESID 60 (N): HA 4.810 4.810 4.689 0.121 RESID 60 (N): C 175.090 175.090 174.459 0.631 RESID 60 (N): CA 53.460 53.460 53.178 0.282 RESID 60 (N): CB 39.260 39.260 39.200 0.060 RESID 60 (N): H 8.410 8.410 7.768 0.642 RESID 61 (E): N 121.650 121.650 119.797 1.853 RESID 61 (E): HA 4.400 4.400 3.889 0.511 RESID 61 (E): C 175.830 175.830 176.269 -0.439 RESID 61 (E): CA 56.110 56.110 58.191 -2.080 RESID 61 (E): CB 29.750 29.750 29.113 0.637 RESID 61 (E): H 8.360 8.360 8.587 -0.227 RESID 62 (D): N 121.230 121.230 120.343 0.887 RESID 62 (D): HA 4.680 4.680 4.308 0.372 RESID 62 (D): C 175.930 175.930 176.211 -0.281 RESID 62 (D): CA 54.100 54.100 55.514 -1.415 RESID 62 (D): CB 40.610 40.610 40.071 0.539 RESID 62 (D): H 8.350 8.350 8.599 -0.249 RESID 63 (E): N 122.180 122.180 121.902 0.278 RESID 63 (E): HA 4.690 4.690 4.506 0.184 RESID 63 (E): CA 53.910 53.910 55.702 -1.792 RESID 63 (E): H 8.140 8.140 8.569 -0.429 N HA C CA CB H RESID 3 (R): -0.880 -0.362 0.073 0.708 -0.352 -0.413 RESID 4 (W): 0.832 -0.234 -0.372 1.583 0.162 -0.451 RESID 5 (Y): 1.514 -0.237 0.154 2.045 0.485 -0.036 RESID 6 (L): 0.557 0.326 0.129 -0.531 0.090 -0.477 RESID 7 (G): 0.902 ----- 0.661 0.842 ----- -0.739 RESID 8 (G): -1.212 ----- -0.155 0.883 ----- 0.511 RESID 9 (S): -2.445 0.042 ----- 1.130 -0.357 -0.167 RESID 10 (P): ----- -0.190 0.524 0.778 0.916 ----- RESID 11 (K): -3.557 0.101 -0.349 0.130 0.545 -0.259 RESID 12 (G): 1.813 ----- -1.310 0.391 ----- -0.300 RESID 13 (D): -0.258 0.205 -0.317 -2.269 -1.022 -0.479 RESID 14 (V): 5.424 -0.129 1.269 1.129 -2.072 0.283 RESID 15 (D): 1.486 -0.299 ----- -0.007 ----- -0.310 RESID 16 (P): ----- -0.129 -1.019 0.250 0.405 ----- RESID 17 (F): 0.240 0.399 -1.574 -3.947 0.527 -0.347 RESID 18 (Y): 0.698 0.221 -2.921 -3.621 0.587 -0.576 RESID 19 (Y): 0.672 0.284 -0.934 -2.402 -0.022 -0.904 RESID 20 (D): 1.347 0.299 -2.877 -1.897 -1.191 -0.580 RESID 21 (Y): -0.569 0.386 -1.728 -2.590 1.460 -0.329 RESID 22 (E): 2.606 0.052 -1.986 -2.192 2.107 -0.222 RESID 23 (T): 1.839 0.384 -1.024 -1.707 1.105 0.052 RESID 24 (V): -0.731 0.554 -0.905 -1.260 0.824 0.419 RESID 25 (R): 2.240 0.287 -1.375 -1.667 0.487 0.652 RESID 26 (N): 1.320 -0.724 -0.674 0.734 0.167 0.341 RESID 27 (G): -1.063 ----- -0.698 -0.356 ----- -0.405 RESID 28 (G): -1.416 ----- -0.711 0.367 ----- 0.316 RESID 29 (L): -2.500 0.046 -0.109 0.759 -0.486 0.206 RESID 30 (I): -1.493 0.175 -0.739 -0.392 -0.681 0.217 RESID 31 (F): -2.448 0.252 -0.082 -0.231 -0.119 -0.151 RESID 32 (A): -1.228 0.064 -0.818 0.140 0.405 -0.291 RESID 33 (G): -3.071 ----- -1.368 0.628 ----- 0.633 RESID 34 (L): -1.337 0.151 -0.781 0.598 0.548 0.961 RESID 35 (A): -2.239 0.030 -0.662 0.693 -0.250 0.671 RESID 36 (F): -2.800 0.069 -3.139 0.204 0.087 0.199 RESID 37 (I): -0.881 0.037 -0.519 0.048 ----- 0.485 RESID 38 (V): 0.506 -0.080 -0.435 0.898 ----- 0.863 RESID 39 (G): -0.011 ----- -0.928 1.003 ----- 1.197 RESID 40 (L): -1.253 0.072 0.329 1.343 -0.462 1.516 RESID 41 (L): -0.201 0.115 0.694 0.144 0.218 1.003 RESID 42 (I): 2.797 -0.110 0.419 1.573 ----- 1.550 RESID 43 (L): 1.510 -0.015 0.090 0.942 1.556 0.911 RESID 44 (L): 0.721 0.101 -0.070 0.470 0.508 1.366 RESID 45 (S): 0.624 -0.131 -1.986 0.825 ----- 0.646 RESID 46 (R): 0.087 0.356 0.433 0.217 ----- 0.676 RESID 47 (R): 0.628 0.159 0.320 -0.192 ----- 0.599 RESID 48 (F): 0.665 0.426 -0.264 -1.422 -0.274 0.710 RESID 49 (R): -0.589 0.504 -0.532 -2.161 -1.724 0.406 RESID 50 (S): 2.197 0.368 1.405 -0.015 2.143 0.120 RESID 51 (G): 3.285 ----- 0.923 0.098 ----- -0.380 RESID 52 (G): -1.803 ----- 0.543 0.899 ----- 0.554 RESID 53 (N): 0.822 0.159 -0.290 -0.632 0.211 -0.360 RESID 54 (K): 2.228 -0.136 0.108 1.600 -5.182 0.318 RESID 55 (K): -1.135 0.149 -1.277 -2.136 0.296 -0.542 RESID 56 (R): 3.339 0.246 -0.804 -0.547 0.911 -0.142 RESID 57 (R): 4.083 0.297 1.285 -0.776 1.716 0.611 RESID 58 (Q): 0.393 -0.342 0.090 0.880 -1.812 -0.279 RESID 59 (I): 1.888 0.288 0.160 -0.874 0.713 -0.428 RESID 60 (N): 4.616 0.121 0.631 0.282 0.060 0.642 RESID 61 (E): 1.853 0.511 -0.439 -2.080 0.637 -0.227 RESID 62 (D): 0.887 0.372 -0.281 -1.415 0.539 -0.249 RESID 63 (E): 0.278 0.184 ----- -1.792 ----- -0.429 DATA CS_STAT_INFO N RMS: 1.922 ppm Count: 60 Average Difference: -0.359 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 71 Average Difference: -0.119 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 59 Average Difference: 0.451 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 62 Average Difference: 0.214 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 45 Average Difference: -0.026 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 60 Average Difference: -0.156 +/- 0.588 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 122.665 0.655 RESID 2 (D): HA 4.620 4.620 4.679 -0.059 RESID 2 (D): C 175.130 175.130 175.223 -0.093 RESID 2 (D): CA 54.130 54.130 53.748 0.382 RESID 2 (D): CB 40.570 40.570 41.345 -0.775 RESID 2 (D): H 8.560 8.560 8.183 0.377 RESID 3 (R): N 118.430 118.430 118.073 0.357 RESID 3 (R): HA 4.170 4.170 4.037 0.133 RESID 3 (R): C 175.600 175.600 175.450 0.150 RESID 3 (R): CA 56.350 56.350 56.574 -0.224 RESID 3 (R): CB 30.820 30.820 28.597 2.223 RESID 3 (R): H 7.900 7.900 8.530 -0.630 RESID 4 (W): N 119.870 119.870 120.551 -0.681 RESID 4 (W): HA 4.660 4.660 4.658 0.002 RESID 4 (W): C 175.580 175.580 176.119 -0.539 RESID 4 (W): CA 57.940 57.940 57.908 0.032 RESID 4 (W): CB 30.070 30.070 29.866 0.204 RESID 4 (W): H 7.640 7.640 8.355 -0.715 RESID 5 (Y): N 119.360 119.360 119.865 -0.505 RESID 5 (Y): HA 4.500 4.500 4.758 -0.258 RESID 5 (Y): C 175.530 175.530 173.753 1.777 RESID 5 (Y): CA 58.090 58.090 56.559 1.531 RESID 5 (Y): CB 38.710 38.710 40.046 -1.336 RESID 5 (Y): H 7.600 7.600 7.737 -0.137 RESID 6 (L): N 121.770 121.770 125.056 -3.286 RESID 6 (L): HA 4.290 4.290 4.111 0.179 RESID 6 (L): C 177.550 177.550 176.795 0.755 RESID 6 (L): CA 55.450 55.450 54.994 0.456 RESID 6 (L): CB 42.200 42.200 42.090 0.110 RESID 6 (L): H 7.810 7.810 7.806 0.004 RESID 7 (G): N 107.610 107.610 108.234 -0.624 RESID 7 (G): C 174.780 174.780 174.680 0.100 RESID 7 (G): CA 45.760 45.760 44.926 0.834 RESID 7 (G): H 7.780 7.780 8.452 -0.672 RESID 8 (G): N 108.050 108.050 107.283 0.767 RESID 8 (G): C 173.830 173.830 174.094 -0.264 RESID 8 (G): CA 45.270 45.270 44.899 0.371 RESID 8 (G): H 7.980 7.980 8.205 -0.225 RESID 9 (S): N 115.710 115.710 118.894 -3.184 RESID 9 (S): HA 4.790 4.790 4.773 0.017 RESID 9 (S): CA 56.450 56.450 56.803 -0.353 RESID 9 (S): CB 63.840 63.840 65.135 -1.294 RESID 9 (S): H 8.060 8.060 8.435 -0.375 RESID 10 (P): HA 4.480 4.480 4.512 -0.032 RESID 10 (P): C 177.070 177.070 176.166 0.904 RESID 10 (P): CA 63.640 63.640 63.234 0.406 RESID 10 (P): CB 32.140 32.140 32.348 -0.208 RESID 11 (K): N 120.270 120.270 121.880 -1.610 RESID 11 (K): HA 4.340 4.340 4.317 0.023 RESID 11 (K): C 177.170 177.170 177.247 -0.077 RESID 11 (K): CA 56.770 56.770 56.208 0.562 RESID 11 (K): CB 33.040 33.040 32.822 0.218 RESID 11 (K): H 8.190 8.190 8.354 -0.164 RESID 12 (G): N 108.680 108.680 108.135 0.545 RESID 12 (G): C 174.030 174.030 173.445 0.585 RESID 12 (G): CA 45.680 45.680 44.996 0.684 RESID 12 (G): H 8.170 8.170 7.822 0.348 RESID 13 (D): N 119.800 119.800 119.539 0.261 RESID 13 (D): HA 4.740 4.740 4.350 0.390 RESID 13 (D): C 175.540 175.540 174.951 0.589 RESID 13 (D): CA 53.860 53.860 55.078 -1.218 RESID 13 (D): CB 40.060 40.060 39.773 0.287 RESID 13 (D): H 8.200 8.200 8.334 -0.134 RESID 14 (V): N 118.290 118.290 119.820 -1.530 RESID 14 (V): HA 4.210 4.210 4.365 -0.155 RESID 14 (V): C 175.290 175.290 173.551 1.739 RESID 14 (V): CA 62.050 62.050 61.477 0.573 RESID 14 (V): CB 33.130 33.130 34.671 -1.541 RESID 14 (V): H 7.830 7.830 7.906 -0.076 RESID 15 (D): N 123.260 123.260 127.112 -3.852 RESID 15 (D): HA 4.920 4.920 5.239 -0.319 RESID 15 (D): CA 52.030 52.030 51.786 0.244 RESID 15 (D): H 8.240 8.240 8.550 -0.310 RESID 16 (P): HA 4.440 4.440 4.800 -0.360 RESID 16 (P): C 177.160 177.160 177.461 -0.301 RESID 16 (P): CA 63.740 63.740 62.752 0.988 RESID 16 (P): CB 32.100 32.100 31.090 1.010 RESID 17 (F): N 118.360 118.360 119.615 -1.255 RESID 17 (F): HA 4.550 4.550 4.334 0.216 RESID 17 (F): C 175.800 175.800 176.691 -0.891 RESID 17 (F): CA 58.580 58.580 60.436 -1.856 RESID 17 (F): CB 38.970 38.970 38.430 0.540 RESID 17 (F): H 8.040 8.040 7.819 0.221 RESID 18 (Y): N 118.160 118.160 119.857 -1.697 RESID 18 (Y): HA 4.350 4.350 4.143 0.207 RESID 18 (Y): C 174.860 174.860 177.768 -2.908 RESID 18 (Y): CA 58.340 58.340 61.422 -3.082 RESID 18 (Y): CB 38.500 38.500 38.440 0.060 RESID 18 (Y): H 7.250 7.250 8.111 -0.861 RESID 19 (Y): N 120.030 120.030 120.584 -0.554 RESID 19 (Y): HA 4.440 4.440 4.072 0.368 RESID 19 (Y): C 176.550 176.550 177.454 -0.904 RESID 19 (Y): CA 58.700 58.700 61.368 -2.668 RESID 19 (Y): CB 38.580 38.580 38.347 0.233 RESID 19 (Y): H 7.420 7.420 8.089 -0.669 RESID 20 (D): N 119.720 119.720 118.063 1.657 RESID 20 (D): HA 4.650 4.650 4.299 0.351 RESID 20 (D): C 175.290 175.290 177.446 -2.156 RESID 20 (D): CA 53.900 53.900 55.679 -1.779 RESID 20 (D): CB 39.170 39.170 39.857 -0.687 RESID 20 (D): H 7.950 7.950 8.149 -0.199 RESID 21 (Y): N 120.490 120.490 121.125 -0.635 RESID 21 (Y): HA 4.460 4.460 3.987 0.473 RESID 21 (Y): C 175.870 175.870 176.969 -1.099 RESID 21 (Y): CA 59.130 59.130 61.838 -2.708 RESID 21 (Y): CB 40.110 40.110 38.473 1.637 RESID 21 (Y): H 7.860 7.860 7.953 -0.093 RESID 22 (E): N 119.820 119.820 117.400 2.420 RESID 22 (E): HA 3.980 3.980 3.878 0.102 RESID 22 (E): C 176.530 176.530 179.313 -2.783 RESID 22 (E): CA 57.240 57.240 59.006 -1.766 RESID 22 (E): CB 30.940 30.940 28.917 2.023 RESID 22 (E): H 8.060 8.060 7.586 0.474 RESID 23 (T): N 113.570 113.570 117.243 -3.673 RESID 23 (T): HA 4.350 4.350 3.920 0.430 RESID 23 (T): C 175.290 175.290 176.531 -1.241 RESID 23 (T): CA 63.220 63.220 66.431 -3.211 RESID 23 (T): CB 69.060 69.060 68.662 0.398 RESID 23 (T): H 7.880 7.880 7.636 0.244 RESID 24 (V): N 120.180 120.180 119.870 0.310 RESID 24 (V): HA 4.070 4.070 3.574 0.496 RESID 24 (V): C 176.430 176.430 177.543 -1.113 RESID 24 (V): CA 63.870 63.870 66.219 -2.349 RESID 24 (V): CB 32.110 32.110 30.903 1.207 RESID 24 (V): H 7.840 7.840 8.414 -0.574 RESID 25 (R): N 120.980 120.980 119.731 1.249 RESID 25 (R): HA 4.340 4.340 3.974 0.366 RESID 25 (R): C 176.490 176.490 177.561 -1.071 RESID 25 (R): CA 57.390 57.390 59.016 -1.626 RESID 25 (R): CB 30.460 30.460 30.057 0.403 RESID 25 (R): H 8.070 8.070 7.212 0.858 RESID 26 (N): N 117.950 117.950 116.023 1.927 RESID 26 (N): HA 4.120 4.120 4.784 -0.664 RESID 26 (N): C 176.180 176.180 177.012 -0.832 RESID 26 (N): CA 54.040 54.040 53.506 0.534 RESID 26 (N): CB 38.720 38.720 38.456 0.264 RESID 26 (N): H 8.180 8.180 7.656 0.524 RESID 27 (G): N 108.190 108.190 109.124 -0.934 RESID 27 (G): C 174.840 174.840 175.719 -0.879 RESID 27 (G): CA 47.020 47.020 47.476 -0.456 RESID 27 (G): H 8.340 8.340 8.684 -0.344 RESID 28 (G): N 107.970 107.970 109.433 -1.463 RESID 28 (G): C 175.030 175.030 175.878 -0.848 RESID 28 (G): CA 47.330 47.330 46.907 0.423 RESID 28 (G): H 8.390 8.390 8.157 0.233 RESID 29 (L): N 120.290 120.290 122.751 -2.461 RESID 29 (L): HA 4.160 4.160 4.106 0.054 RESID 29 (L): C 178.420 178.420 178.526 -0.106 RESID 29 (L): CA 57.890 57.890 57.118 0.772 RESID 29 (L): CB 41.610 41.610 42.082 -0.472 RESID 29 (L): H 7.960 7.960 7.754 0.206 RESID 30 (I): N 117.620 117.620 119.096 -1.476 RESID 30 (I): HA 3.770 3.770 3.592 0.178 RESID 30 (I): C 177.220 177.220 177.976 -0.756 RESID 30 (I): CA 65.040 65.040 65.382 -0.342 RESID 30 (I): CB 37.170 37.170 37.849 -0.679 RESID 30 (I): H 7.820 7.820 7.558 0.262 RESID 31 (F): N 118.210 118.210 120.694 -2.484 RESID 31 (F): HA 4.270 4.270 4.028 0.242 RESID 31 (F): C 176.770 176.770 176.859 -0.089 RESID 31 (F): CA 61.430 61.430 61.661 -0.231 RESID 31 (F): CB 38.930 38.930 39.053 -0.123 RESID 31 (F): H 8.000 8.000 8.162 -0.162 RESID 32 (A): N 119.920 119.920 121.258 -1.338 RESID 32 (A): HA 3.960 3.960 3.979 -0.019 RESID 32 (A): C 178.780 178.780 179.617 -0.837 RESID 32 (A): CA 55.460 55.460 55.414 0.045 RESID 32 (A): CB 18.340 18.340 17.945 0.395 RESID 32 (A): H 8.300 8.300 8.588 -0.288 RESID 33 (G): N 103.760 103.760 107.015 -3.255 RESID 33 (G): C 174.770 174.770 175.878 -1.108 RESID 33 (G): CA 47.590 47.590 46.908 0.682 RESID 33 (G): H 8.460 8.460 7.834 0.626 RESID 34 (L): N 120.970 120.970 122.556 -1.586 RESID 34 (L): HA 4.110 4.110 4.073 0.037 RESID 34 (L): C 177.970 177.970 178.189 -0.219 RESID 34 (L): CA 57.820 57.820 56.972 0.848 RESID 34 (L): CB 42.120 42.120 41.441 0.679 RESID 34 (L): H 8.380 8.380 7.351 1.029 RESID 35 (A): N 120.350 120.350 122.503 -2.153 RESID 35 (A): HA 3.830 3.830 3.783 0.047 RESID 35 (A): C 178.710 178.710 179.657 -0.947 RESID 35 (A): CA 55.580 55.580 54.949 0.631 RESID 35 (A): CB 17.620 17.620 17.810 -0.190 RESID 35 (A): H 8.450 8.450 7.932 0.518 RESID 36 (F): N 116.680 116.680 117.772 -1.092 RESID 36 (F): HA 4.170 4.170 4.136 0.034 RESID 36 (F): C 174.170 174.170 177.780 -3.610 RESID 36 (F): CA 61.470 61.470 61.947 -0.477 RESID 36 (F): CB 39.490 39.490 38.830 0.660 RESID 36 (F): H 8.280 8.280 8.309 -0.029 RESID 37 (I): N 117.950 117.950 119.363 -1.413 RESID 37 (I): HA 3.600 3.600 3.596 0.004 RESID 37 (I): C 177.470 177.470 177.784 -0.314 RESID 37 (I): CA 64.910 64.910 65.610 -0.700 RESID 37 (I): H 8.180 8.180 7.616 0.564 RESID 38 (V): N 119.230 119.230 118.893 0.337 RESID 38 (V): HA 3.510 3.510 3.536 -0.026 RESID 38 (V): C 177.870 177.870 178.034 -0.164 RESID 38 (V): CA 67.650 67.650 66.683 0.966 RESID 38 (V): H 8.590 8.590 7.566 1.024 RESID 39 (G): N 106.730 106.730 106.478 0.252 RESID 39 (G): C 174.730 174.730 175.638 -0.908 RESID 39 (G): CA 48.110 48.110 47.130 0.980 RESID 39 (G): H 8.700 8.700 7.548 1.152 RESID 40 (L): N 121.450 121.450 122.473 -1.023 RESID 40 (L): HA 4.000 4.000 3.993 0.007 RESID 40 (L): C 178.720 178.720 178.599 0.121 RESID 40 (L): CA 58.410 58.410 57.027 1.383 RESID 40 (L): CB 41.320 41.320 41.821 -0.501 RESID 40 (L): H 8.460 8.460 7.216 1.244 RESID 41 (L): N 118.700 118.700 120.105 -1.405 RESID 41 (L): HA 4.070 4.070 4.038 0.032 RESID 41 (L): C 180.010 180.010 178.588 1.422 RESID 41 (L): CA 58.530 58.530 58.237 0.293 RESID 41 (L): CB 41.340 41.340 41.682 -0.342 RESID 41 (L): H 8.400 8.400 7.407 0.993 RESID 42 (I): N 120.890 120.890 117.066 3.824 RESID 42 (I): HA 3.640 3.640 3.727 -0.086 RESID 42 (I): C 178.570 178.570 178.372 0.198 RESID 42 (I): CA 66.120 66.120 64.707 1.413 RESID 42 (I): H 8.630 8.630 7.163 1.467 RESID 43 (L): N 121.160 121.160 119.368 1.792 RESID 43 (L): HA 3.980 3.980 3.962 0.018 RESID 43 (L): C 179.710 179.710 179.401 0.309 RESID 43 (L): CA 58.680 58.680 57.675 1.005 RESID 43 (L): CB 42.230 42.230 41.502 0.728 RESID 43 (L): H 8.440 8.440 7.269 1.171 RESID 44 (L): N 118.620 118.620 117.938 0.682 RESID 44 (L): HA 4.110 4.110 4.012 0.098 RESID 44 (L): C 179.200 179.200 179.110 0.090 RESID 44 (L): CA 58.320 58.320 57.770 0.550 RESID 44 (L): CB 41.580 41.580 41.064 0.516 RESID 44 (L): H 9.010 9.010 7.642 1.368 RESID 45 (S): N 114.640 114.640 114.171 0.469 RESID 45 (S): HA 4.170 4.170 4.299 -0.129 RESID 45 (S): C 174.860 174.860 177.288 -2.428 RESID 45 (S): CA 62.490 62.490 61.414 1.076 RESID 45 (S): H 8.510 8.510 7.785 0.725 RESID 46 (R): N 121.410 121.410 122.294 -0.884 RESID 46 (R): HA 4.440 4.440 4.157 0.283 RESID 46 (R): C 178.870 178.870 178.133 0.737 RESID 46 (R): CA 59.310 59.310 58.293 1.017 RESID 46 (R): H 8.240 8.240 7.611 0.629 RESID 47 (R): N 118.110 118.110 118.807 -0.697 RESID 47 (R): HA 4.210 4.210 4.196 0.014 RESID 47 (R): C 178.120 178.120 177.872 0.248 RESID 47 (R): CA 58.010 58.010 59.105 -1.095 RESID 47 (R): H 8.070 8.070 7.391 0.679 RESID 48 (F): N 117.120 117.120 115.769 1.351 RESID 48 (F): HA 4.690 4.690 4.237 0.453 RESID 48 (F): C 176.740 176.740 177.136 -0.396 RESID 48 (F): CA 59.630 59.630 61.034 -1.404 RESID 48 (F): CB 38.750 38.750 38.846 -0.097 RESID 48 (F): H 8.250 8.250 7.778 0.472 RESID 49 (R): N 118.640 118.640 117.196 1.444 RESID 49 (R): HA 4.470 4.470 4.379 0.091 RESID 49 (R): C 177.080 177.080 176.787 0.293 RESID 49 (R): CA 57.400 57.400 57.390 0.010 RESID 49 (R): CB 28.850 28.850 31.431 -2.581 RESID 49 (R): H 8.130 8.130 7.903 0.227 RESID 50 (S): N 115.030 115.030 113.697 1.333 RESID 50 (S): HA 4.530 4.530 4.572 -0.042 RESID 50 (S): C 175.650 175.650 174.893 0.757 RESID 50 (S): CA 59.260 59.260 58.014 1.246 RESID 50 (S): CB 63.950 63.950 64.756 -0.806 RESID 50 (S): H 8.150 8.150 8.155 -0.005 RESID 51 (G): N 110.280 110.280 108.144 2.136 RESID 51 (G): C 174.880 174.880 174.887 -0.007 RESID 51 (G): CA 45.870 45.870 45.174 0.696 RESID 51 (G): H 8.210 8.210 8.643 -0.433 RESID 52 (G): N 108.120 108.120 107.821 0.299 RESID 52 (G): C 174.090 174.090 173.629 0.461 RESID 52 (G): CA 45.580 45.580 45.450 0.130 RESID 52 (G): H 8.190 8.190 8.063 0.127 RESID 53 (N): N 118.240 118.240 120.360 -2.120 RESID 53 (N): HA 4.760 4.760 4.769 -0.009 RESID 53 (N): C 175.160 175.160 174.179 0.981 RESID 53 (N): CA 53.660 53.660 52.870 0.790 RESID 53 (N): CB 39.170 39.170 41.396 -2.226 RESID 53 (N): H 8.220 8.220 8.182 0.038 RESID 54 (K): N 120.890 120.890 122.487 -1.597 RESID 54 (K): HA 4.370 4.370 4.549 -0.179 RESID 54 (K): C 176.410 176.410 175.792 0.618 RESID 54 (K): CA 56.420 56.420 56.351 0.069 RESID 54 (K): CB 29.790 29.790 32.710 -2.920 RESID 54 (K): H 8.180 8.180 8.479 -0.299 RESID 55 (K): N 121.250 121.250 119.642 1.608 RESID 55 (K): HA 4.370 4.370 4.457 -0.087 RESID 55 (K): C 176.730 176.730 177.292 -0.562 RESID 55 (K): CA 56.620 56.620 56.230 0.390 RESID 55 (K): CB 33.010 33.010 32.850 0.160 RESID 55 (K): H 8.140 8.140 8.089 0.051 RESID 56 (R): N 120.300 120.300 120.582 -0.282 RESID 56 (R): HA 4.400 4.400 4.428 -0.028 RESID 56 (R): C 175.870 175.870 175.301 0.569 RESID 56 (R): CA 56.700 56.700 56.007 0.693 RESID 56 (R): CB 31.130 31.130 30.799 0.331 RESID 56 (R): H 8.110 8.110 7.899 0.211 RESID 57 (R): N 119.150 119.150 119.339 -0.189 RESID 57 (R): HA 4.360 4.360 4.608 -0.248 RESID 57 (R): C 175.940 175.940 175.185 0.755 RESID 57 (R): CA 56.370 56.370 55.280 1.090 RESID 57 (R): CB 30.970 30.970 32.130 -1.159 RESID 57 (R): H 8.010 8.010 7.711 0.299 RESID 58 (Q): N 119.980 119.980 120.118 -0.138 RESID 58 (Q): HA 4.400 4.400 4.602 -0.202 RESID 58 (Q): C 175.930 175.930 175.402 0.528 RESID 58 (Q): CA 55.810 55.810 55.242 0.568 RESID 58 (Q): CB 29.790 29.790 31.180 -1.390 RESID 58 (Q): H 8.120 8.120 8.333 -0.213 RESID 59 (I): N 121.470 121.470 118.599 2.871 RESID 59 (I): HA 4.200 4.200 4.479 -0.279 RESID 59 (I): C 175.930 175.930 175.119 0.811 RESID 59 (I): CA 61.560 61.560 60.605 0.955 RESID 59 (I): CB 38.810 38.810 39.756 -0.946 RESID 59 (I): H 8.060 8.060 8.215 -0.155 RESID 60 (N): N 122.180 122.180 121.338 0.842 RESID 60 (N): HA 4.810 4.810 4.892 -0.082 RESID 60 (N): C 175.090 175.090 175.012 0.078 RESID 60 (N): CA 53.460 53.460 52.501 0.959 RESID 60 (N): CB 39.260 39.260 39.886 -0.626 RESID 60 (N): H 8.410 8.410 8.398 0.012 RESID 61 (E): N 121.650 121.650 121.094 0.556 RESID 61 (E): HA 4.400 4.400 4.261 0.139 RESID 61 (E): C 175.830 175.830 176.221 -0.391 RESID 61 (E): CA 56.110 56.110 56.173 -0.063 RESID 61 (E): CB 29.750 29.750 30.351 -0.601 RESID 61 (E): H 8.360 8.360 8.501 -0.141 RESID 62 (D): N 121.230 121.230 122.799 -1.569 RESID 62 (D): HA 4.680 4.680 4.548 0.132 RESID 62 (D): C 175.930 175.930 176.219 -0.289 RESID 62 (D): CA 54.100 54.100 54.294 -0.194 RESID 62 (D): CB 40.610 40.610 41.384 -0.774 RESID 62 (D): H 8.350 8.350 8.406 -0.056 RESID 63 (E): N 122.180 122.180 121.849 0.331 RESID 63 (E): HA 4.690 4.690 4.378 0.312 RESID 63 (E): CA 53.910 53.910 55.497 -1.587 RESID 63 (E): H 8.140 8.140 8.421 -0.281 N HA C CA CB H RESID 3 (R): 0.357 0.133 0.150 -0.224 2.223 -0.630 RESID 4 (W): -0.681 0.002 -0.539 0.032 0.204 -0.715 RESID 5 (Y): -0.505 -0.258 1.777 1.531 -1.336 -0.137 RESID 6 (L): -3.286 0.179 0.755 0.456 0.110 0.004 RESID 7 (G): -0.624 ----- 0.100 0.834 ----- -0.672 RESID 8 (G): 0.767 ----- -0.264 0.371 ----- -0.225 RESID 9 (S): -3.184 0.017 ----- -0.353 -1.294 -0.375 RESID 10 (P): ----- -0.032 0.904 0.406 -0.208 ----- RESID 11 (K): -1.610 0.023 -0.077 0.562 0.218 -0.164 RESID 12 (G): 0.545 ----- 0.585 0.684 ----- 0.348 RESID 13 (D): 0.261 0.390 0.589 -1.218 0.287 -0.134 RESID 14 (V): -1.530 -0.155 1.739 0.573 -1.541 -0.076 RESID 15 (D): -3.852 -0.319 ----- 0.244 ----- -0.310 RESID 16 (P): ----- -0.360 -0.301 0.988 1.010 ----- RESID 17 (F): -1.255 0.216 -0.891 -1.856 0.540 0.221 RESID 18 (Y): -1.697 0.207 -2.908 -3.082 0.060 -0.861 RESID 19 (Y): -0.554 0.368 -0.904 -2.668 0.233 -0.669 RESID 20 (D): 1.657 0.351 -2.156 -1.779 -0.687 -0.199 RESID 21 (Y): -0.635 0.473 -1.099 -2.708 1.637 -0.093 RESID 22 (E): 2.420 0.102 -2.783 -1.766 2.023 0.474 RESID 23 (T): -3.673 0.430 -1.241 -3.211 0.398 0.244 RESID 24 (V): 0.310 0.496 -1.113 -2.349 1.207 -0.574 RESID 25 (R): 1.249 0.366 -1.071 -1.626 0.403 0.858 RESID 26 (N): 1.927 -0.664 -0.832 0.534 0.264 0.524 RESID 27 (G): -0.934 ----- -0.879 -0.456 ----- -0.344 RESID 28 (G): -1.463 ----- -0.848 0.423 ----- 0.233 RESID 29 (L): -2.461 0.054 -0.106 0.772 -0.472 0.206 RESID 30 (I): -1.476 0.178 -0.756 -0.342 -0.679 0.262 RESID 31 (F): -2.484 0.242 -0.089 -0.231 -0.123 -0.162 RESID 32 (A): -1.338 -0.019 -0.837 0.045 0.395 -0.288 RESID 33 (G): -3.255 ----- -1.108 0.682 ----- 0.626 RESID 34 (L): -1.586 0.037 -0.219 0.848 0.679 1.029 RESID 35 (A): -2.153 0.047 -0.947 0.631 -0.190 0.518 RESID 36 (F): -1.092 0.034 -3.610 -0.477 0.660 -0.029 RESID 37 (I): -1.413 0.004 -0.314 -0.700 ----- 0.564 RESID 38 (V): 0.337 -0.026 -0.164 0.966 ----- 1.024 RESID 39 (G): 0.252 ----- -0.908 0.980 ----- 1.152 RESID 40 (L): -1.023 0.007 0.121 1.383 -0.501 1.244 RESID 41 (L): -1.405 0.032 1.422 0.293 -0.342 0.993 RESID 42 (I): 3.824 -0.086 0.198 1.413 ----- 1.467 RESID 43 (L): 1.792 0.018 0.309 1.005 0.728 1.171 RESID 44 (L): 0.682 0.098 0.090 0.550 0.516 1.368 RESID 45 (S): 0.469 -0.129 -2.428 1.076 ----- 0.725 RESID 46 (R): -0.884 0.283 0.737 1.017 ----- 0.629 RESID 47 (R): -0.697 0.014 0.248 -1.095 ----- 0.679 RESID 48 (F): 1.351 0.453 -0.396 -1.404 -0.097 0.472 RESID 49 (R): 1.444 0.091 0.293 0.010 -2.581 0.227 RESID 50 (S): 1.333 -0.042 0.757 1.246 -0.806 -0.005 RESID 51 (G): 2.136 ----- -0.007 0.696 ----- -0.433 RESID 52 (G): 0.299 ----- 0.461 0.130 ----- 0.127 RESID 53 (N): -2.120 -0.009 0.981 0.790 -2.226 0.038 RESID 54 (K): -1.597 -0.179 0.618 0.069 -2.920 -0.299 RESID 55 (K): 1.608 -0.087 -0.562 0.390 0.160 0.051 RESID 56 (R): -0.282 -0.028 0.569 0.693 0.331 0.211 RESID 57 (R): -0.189 -0.248 0.755 1.090 -1.159 0.299 RESID 58 (Q): -0.138 -0.202 0.528 0.568 -1.390 -0.213 RESID 59 (I): 2.871 -0.279 0.811 0.955 -0.946 -0.155 RESID 60 (N): 0.842 -0.082 0.078 0.959 -0.626 0.012 RESID 61 (E): 0.556 0.139 -0.391 -0.063 -0.601 -0.141 RESID 62 (D): -1.569 0.132 -0.289 -0.194 -0.774 -0.056 RESID 63 (E): 0.331 0.312 ----- -1.587 ----- -0.281 DATA CS_STAT_INFO N RMS: 1.688 ppm Count: 60 Average Difference: 0.373 +/- 1.660 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 71 Average Difference: -0.081 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 59 Average Difference: 0.264 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 62 Average Difference: 0.034 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 45 Average Difference: 0.178 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 60 Average Difference: -0.169 +/- 0.555 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 119.124 4.196 RESID 2 (D): HA 4.620 4.620 4.925 -0.305 RESID 2 (D): C 175.130 175.130 175.306 -0.176 RESID 2 (D): CA 54.130 54.130 53.095 1.035 RESID 2 (D): CB 40.570 40.570 42.617 -2.047 RESID 2 (D): H 8.560 8.560 7.930 0.630 RESID 3 (R): N 118.430 118.430 118.966 -0.536 RESID 3 (R): HA 4.170 4.170 4.110 0.060 RESID 3 (R): C 175.600 175.600 176.238 -0.638 RESID 3 (R): CA 56.350 56.350 57.671 -1.321 RESID 3 (R): CB 30.820 30.820 30.178 0.642 RESID 3 (R): H 7.900 7.900 8.396 -0.496 RESID 4 (W): N 119.870 119.870 119.378 0.492 RESID 4 (W): HA 4.660 4.660 4.513 0.147 RESID 4 (W): C 175.580 175.580 175.096 0.484 RESID 4 (W): CA 57.940 57.940 58.578 -0.638 RESID 4 (W): CB 30.070 30.070 29.646 0.424 RESID 4 (W): H 7.640 7.640 8.491 -0.851 RESID 5 (Y): N 119.360 119.360 118.197 1.163 RESID 5 (Y): HA 4.500 4.500 4.445 0.055 RESID 5 (Y): C 175.530 175.530 174.749 0.781 RESID 5 (Y): CA 58.090 58.090 58.167 -0.077 RESID 5 (Y): CB 38.710 38.710 39.077 -0.367 RESID 5 (Y): H 7.600 7.600 7.909 -0.309 RESID 6 (L): N 121.770 121.770 121.518 0.252 RESID 6 (L): HA 4.290 4.290 4.620 -0.330 RESID 6 (L): C 177.550 177.550 177.276 0.274 RESID 6 (L): CA 55.450 55.450 54.222 1.228 RESID 6 (L): CB 42.200 42.200 44.212 -2.012 RESID 6 (L): H 7.810 7.810 8.216 -0.406 RESID 7 (G): N 107.610 107.610 109.664 -2.054 RESID 7 (G): C 174.780 174.780 175.154 -0.374 RESID 7 (G): CA 45.760 45.760 45.076 0.684 RESID 7 (G): H 7.780 7.780 8.585 -0.805 RESID 8 (G): N 108.050 108.050 108.179 -0.129 RESID 8 (G): C 173.830 173.830 174.606 -0.776 RESID 8 (G): CA 45.270 45.270 44.718 0.553 RESID 8 (G): H 7.980 7.980 8.085 -0.105 RESID 9 (S): N 115.710 115.710 116.837 -1.127 RESID 9 (S): HA 4.790 4.790 4.630 0.160 RESID 9 (S): CA 56.450 56.450 55.708 0.742 RESID 9 (S): CB 63.840 63.840 64.227 -0.387 RESID 9 (S): H 8.060 8.060 8.206 -0.146 RESID 10 (P): HA 4.480 4.480 4.425 0.055 RESID 10 (P): C 177.070 177.070 176.992 0.078 RESID 10 (P): CA 63.640 63.640 63.415 0.225 RESID 10 (P): CB 32.140 32.140 32.052 0.088 RESID 11 (K): N 120.270 120.270 124.172 -3.902 RESID 11 (K): HA 4.340 4.340 4.356 -0.016 RESID 11 (K): C 177.170 177.170 176.881 0.289 RESID 11 (K): CA 56.770 56.770 56.054 0.716 RESID 11 (K): CB 33.040 33.040 32.718 0.322 RESID 11 (K): H 8.190 8.190 8.616 -0.426 RESID 12 (G): N 108.680 108.680 108.549 0.131 RESID 12 (G): C 174.030 174.030 175.068 -1.038 RESID 12 (G): CA 45.680 45.680 45.267 0.412 RESID 12 (G): H 8.170 8.170 8.111 0.059 RESID 13 (D): N 119.800 119.800 119.344 0.456 RESID 13 (D): HA 4.740 4.740 4.491 0.249 RESID 13 (D): C 175.540 175.540 177.090 -1.550 RESID 13 (D): CA 53.860 53.860 55.702 -1.842 RESID 13 (D): CB 40.060 40.060 40.949 -0.889 RESID 13 (D): H 8.200 8.200 8.303 -0.103 RESID 14 (V): N 118.290 118.290 114.970 3.320 RESID 14 (V): HA 4.210 4.210 4.414 -0.204 RESID 14 (V): C 175.290 175.290 174.445 0.845 RESID 14 (V): CA 62.050 62.050 61.381 0.669 RESID 14 (V): CB 33.130 33.130 34.819 -1.688 RESID 14 (V): H 7.830 7.830 7.650 0.180 RESID 15 (D): N 123.260 123.260 122.256 1.004 RESID 15 (D): HA 4.920 4.920 5.368 -0.448 RESID 15 (D): CA 52.030 52.030 52.405 -0.375 RESID 15 (D): H 8.240 8.240 8.574 -0.334 RESID 16 (P): HA 4.440 4.440 4.631 -0.191 RESID 16 (P): C 177.160 177.160 178.087 -0.927 RESID 16 (P): CA 63.740 63.740 63.784 -0.044 RESID 16 (P): CB 32.100 32.100 31.853 0.247 RESID 17 (F): N 118.360 118.360 118.164 0.196 RESID 17 (F): HA 4.550 4.550 4.152 0.398 RESID 17 (F): C 175.800 175.800 177.384 -1.584 RESID 17 (F): CA 58.580 58.580 62.543 -3.963 RESID 17 (F): CB 38.970 38.970 38.432 0.538 RESID 17 (F): H 8.040 8.040 8.382 -0.342 RESID 18 (Y): N 118.160 118.160 117.638 0.522 RESID 18 (Y): HA 4.350 4.350 4.057 0.293 RESID 18 (Y): C 174.860 174.860 177.954 -3.094 RESID 18 (Y): CA 58.340 58.340 62.345 -4.005 RESID 18 (Y): CB 38.500 38.500 37.779 0.721 RESID 18 (Y): H 7.250 7.250 7.830 -0.580 RESID 19 (Y): N 120.030 120.030 116.583 3.447 RESID 19 (Y): HA 4.440 4.440 4.249 0.191 RESID 19 (Y): C 176.550 176.550 177.970 -1.420 RESID 19 (Y): CA 58.700 58.700 60.983 -2.283 RESID 19 (Y): CB 38.580 38.580 38.345 0.235 RESID 19 (Y): H 7.420 7.420 8.244 -0.824 RESID 20 (D): N 119.720 119.720 119.002 0.718 RESID 20 (D): HA 4.650 4.650 4.487 0.163 RESID 20 (D): C 175.290 175.290 177.967 -2.677 RESID 20 (D): CA 53.900 53.900 55.029 -1.129 RESID 20 (D): CB 39.170 39.170 40.870 -1.700 RESID 20 (D): H 7.950 7.950 8.458 -0.508 RESID 21 (Y): N 120.490 120.490 120.961 -0.471 RESID 21 (Y): HA 4.460 4.460 4.141 0.319 RESID 21 (Y): C 175.870 175.870 177.548 -1.678 RESID 21 (Y): CA 59.130 59.130 61.734 -2.604 RESID 21 (Y): CB 40.110 40.110 38.619 1.491 RESID 21 (Y): H 7.860 7.860 8.233 -0.373 RESID 22 (E): N 119.820 119.820 116.652 3.168 RESID 22 (E): HA 3.980 3.980 3.995 -0.015 RESID 22 (E): C 176.530 176.530 178.956 -2.426 RESID 22 (E): CA 57.240 57.240 59.416 -2.176 RESID 22 (E): CB 30.940 30.940 29.028 1.912 RESID 22 (E): H 8.060 8.060 8.594 -0.534 RESID 23 (T): N 113.570 113.570 111.907 1.663 RESID 23 (T): HA 4.350 4.350 4.077 0.273 RESID 23 (T): C 175.290 175.290 176.401 -1.111 RESID 23 (T): CA 63.220 63.220 64.921 -1.701 RESID 23 (T): CB 69.060 69.060 68.808 0.252 RESID 23 (T): H 7.880 7.880 7.808 0.072 RESID 24 (V): N 120.180 120.180 121.800 -1.620 RESID 24 (V): HA 4.070 4.070 3.559 0.511 RESID 24 (V): C 176.430 176.430 176.917 -0.487 RESID 24 (V): CA 63.870 63.870 65.520 -1.650 RESID 24 (V): CB 32.110 32.110 31.434 0.676 RESID 24 (V): H 7.840 7.840 7.352 0.488 RESID 25 (R): N 120.980 120.980 118.827 2.153 RESID 25 (R): HA 4.340 4.340 4.074 0.266 RESID 25 (R): C 176.490 176.490 177.626 -1.136 RESID 25 (R): CA 57.390 57.390 58.979 -1.589 RESID 25 (R): CB 30.460 30.460 30.015 0.445 RESID 25 (R): H 8.070 8.070 7.383 0.687 RESID 26 (N): N 117.950 117.950 116.516 1.434 RESID 26 (N): HA 4.120 4.120 4.831 -0.711 RESID 26 (N): C 176.180 176.180 177.066 -0.886 RESID 26 (N): CA 54.040 54.040 53.418 0.622 RESID 26 (N): CB 38.720 38.720 38.696 0.024 RESID 26 (N): H 8.180 8.180 7.845 0.335 RESID 27 (G): N 108.190 108.190 109.246 -1.056 RESID 27 (G): C 174.840 174.840 175.545 -0.705 RESID 27 (G): CA 47.020 47.020 47.386 -0.366 RESID 27 (G): H 8.340 8.340 8.760 -0.420 RESID 28 (G): N 107.970 107.970 109.356 -1.386 RESID 28 (G): C 175.030 175.030 176.049 -1.019 RESID 28 (G): CA 47.330 47.330 46.798 0.532 RESID 28 (G): H 8.390 8.390 8.098 0.292 RESID 29 (L): N 120.290 120.290 122.662 -2.372 RESID 29 (L): HA 4.160 4.160 3.980 0.180 RESID 29 (L): C 178.420 178.420 178.999 -0.579 RESID 29 (L): CA 57.890 57.890 57.409 0.481 RESID 29 (L): CB 41.610 41.610 41.939 -0.329 RESID 29 (L): H 7.960 7.960 7.785 0.175 RESID 30 (I): N 117.620 117.620 119.362 -1.742 RESID 30 (I): HA 3.770 3.770 3.619 0.151 RESID 30 (I): C 177.220 177.220 178.068 -0.848 RESID 30 (I): CA 65.040 65.040 65.175 -0.135 RESID 30 (I): CB 37.170 37.170 37.980 -0.810 RESID 30 (I): H 7.820 7.820 7.648 0.172 RESID 31 (F): N 118.210 118.210 120.610 -2.400 RESID 31 (F): HA 4.270 4.270 4.034 0.236 RESID 31 (F): C 176.770 176.770 176.860 -0.090 RESID 31 (F): CA 61.430 61.430 61.674 -0.244 RESID 31 (F): CB 38.930 38.930 39.076 -0.146 RESID 31 (F): H 8.000 8.000 8.051 -0.051 RESID 32 (A): N 119.920 119.920 121.256 -1.336 RESID 32 (A): HA 3.960 3.960 3.909 0.051 RESID 32 (A): C 178.780 178.780 179.604 -0.824 RESID 32 (A): CA 55.460 55.460 55.347 0.113 RESID 32 (A): CB 18.340 18.340 17.941 0.399 RESID 32 (A): H 8.300 8.300 8.692 -0.392 RESID 33 (G): N 103.760 103.760 106.855 -3.095 RESID 33 (G): C 174.770 174.770 176.184 -1.414 RESID 33 (G): CA 47.590 47.590 46.990 0.600 RESID 33 (G): H 8.460 8.460 8.001 0.459 RESID 34 (L): N 120.970 120.970 122.338 -1.368 RESID 34 (L): HA 4.110 4.110 3.989 0.121 RESID 34 (L): C 177.970 177.970 178.737 -0.767 RESID 34 (L): CA 57.820 57.820 57.211 0.609 RESID 34 (L): CB 42.120 42.120 41.612 0.508 RESID 34 (L): H 8.380 8.380 7.500 0.880 RESID 35 (A): N 120.350 120.350 122.608 -2.258 RESID 35 (A): HA 3.830 3.830 3.801 0.029 RESID 35 (A): C 178.710 178.710 179.378 -0.668 RESID 35 (A): CA 55.580 55.580 54.891 0.690 RESID 35 (A): CB 17.620 17.620 17.875 -0.254 RESID 35 (A): H 8.450 8.450 7.928 0.522 RESID 36 (F): N 116.680 116.680 119.307 -2.627 RESID 36 (F): HA 4.170 4.170 4.091 0.079 RESID 36 (F): C 174.170 174.170 177.323 -3.153 RESID 36 (F): CA 61.470 61.470 61.367 0.103 RESID 36 (F): CB 39.490 39.490 39.314 0.176 RESID 36 (F): H 8.280 8.280 8.333 -0.053 RESID 37 (I): N 117.950 117.950 119.051 -1.101 RESID 37 (I): HA 3.600 3.600 3.479 0.121 RESID 37 (I): C 177.470 177.470 177.739 -0.269 RESID 37 (I): CA 64.910 64.910 65.374 -0.464 RESID 37 (I): H 8.180 8.180 7.680 0.500 RESID 38 (V): N 119.230 119.230 118.578 0.652 RESID 38 (V): HA 3.510 3.510 3.562 -0.052 RESID 38 (V): C 177.870 177.870 178.266 -0.396 RESID 38 (V): CA 67.650 67.650 66.578 1.072 RESID 38 (V): H 8.590 8.590 7.600 0.990 RESID 39 (G): N 106.730 106.730 106.960 -0.230 RESID 39 (G): C 174.730 174.730 175.690 -0.960 RESID 39 (G): CA 48.110 48.110 47.190 0.920 RESID 39 (G): H 8.700 8.700 7.493 1.207 RESID 40 (L): N 121.450 121.450 122.638 -1.188 RESID 40 (L): HA 4.000 4.000 3.927 0.073 RESID 40 (L): C 178.720 178.720 178.375 0.345 RESID 40 (L): CA 58.410 58.410 57.035 1.375 RESID 40 (L): CB 41.320 41.320 41.766 -0.446 RESID 40 (L): H 8.460 8.460 6.888 1.572 RESID 41 (L): N 118.700 118.700 118.979 -0.279 RESID 41 (L): HA 4.070 4.070 3.935 0.135 RESID 41 (L): C 180.010 180.010 179.300 0.710 RESID 41 (L): CA 58.530 58.530 58.202 0.328 RESID 41 (L): CB 41.340 41.340 41.135 0.205 RESID 41 (L): H 8.400 8.400 7.369 1.031 RESID 42 (I): N 120.890 120.890 118.240 2.650 RESID 42 (I): HA 3.640 3.640 3.761 -0.121 RESID 42 (I): C 178.570 178.570 178.282 0.288 RESID 42 (I): CA 66.120 66.120 63.215 2.905 RESID 42 (I): H 8.630 8.630 7.298 1.332 RESID 43 (L): N 121.160 121.160 119.347 1.813 RESID 43 (L): HA 3.980 3.980 3.941 0.039 RESID 43 (L): C 179.710 179.710 179.272 0.438 RESID 43 (L): CA 58.680 58.680 57.628 1.052 RESID 43 (L): CB 42.230 42.230 41.462 0.768 RESID 43 (L): H 8.440 8.440 7.336 1.104 RESID 44 (L): N 118.620 118.620 118.206 0.414 RESID 44 (L): HA 4.110 4.110 3.974 0.136 RESID 44 (L): C 179.200 179.200 178.850 0.350 RESID 44 (L): CA 58.320 58.320 57.831 0.489 RESID 44 (L): CB 41.580 41.580 41.139 0.441 RESID 44 (L): H 9.010 9.010 7.694 1.316 RESID 45 (S): N 114.640 114.640 114.200 0.440 RESID 45 (S): HA 4.170 4.170 4.161 0.009 RESID 45 (S): C 174.860 174.860 176.429 -1.569 RESID 45 (S): CA 62.490 62.490 61.620 0.870 RESID 45 (S): H 8.510 8.510 7.665 0.845 RESID 46 (R): N 121.410 121.410 121.444 -0.034 RESID 46 (R): HA 4.440 4.440 4.111 0.329 RESID 46 (R): C 178.870 178.870 178.311 0.559 RESID 46 (R): CA 59.310 59.310 58.472 0.838 RESID 46 (R): H 8.240 8.240 7.455 0.785 RESID 47 (R): N 118.110 118.110 118.050 0.060 RESID 47 (R): HA 4.210 4.210 4.195 0.015 RESID 47 (R): C 178.120 178.120 178.554 -0.434 RESID 47 (R): CA 58.010 58.010 58.338 -0.328 RESID 47 (R): H 8.070 8.070 7.515 0.555 RESID 48 (F): N 117.120 117.120 121.132 -4.012 RESID 48 (F): HA 4.690 4.690 4.200 0.490 RESID 48 (F): C 176.740 176.740 176.631 0.109 RESID 48 (F): CA 59.630 59.630 61.281 -1.651 RESID 48 (F): CB 38.750 38.750 38.912 -0.162 RESID 48 (F): H 8.250 8.250 7.677 0.573 RESID 49 (R): N 118.640 118.640 117.715 0.925 RESID 49 (R): HA 4.470 4.470 3.999 0.471 RESID 49 (R): C 177.080 177.080 178.345 -1.265 RESID 49 (R): CA 57.400 57.400 58.202 -0.802 RESID 49 (R): CB 28.850 28.850 30.050 -1.200 RESID 49 (R): H 8.130 8.130 8.187 -0.057 RESID 50 (S): N 115.030 115.030 111.862 3.168 RESID 50 (S): HA 4.530 4.530 4.213 0.317 RESID 50 (S): C 175.650 175.650 175.472 0.178 RESID 50 (S): CA 59.260 59.260 59.492 -0.232 RESID 50 (S): CB 63.950 63.950 63.640 0.310 RESID 50 (S): H 8.150 8.150 7.605 0.545 RESID 51 (G): N 110.280 110.280 110.427 -0.147 RESID 51 (G): C 174.880 174.880 174.752 0.128 RESID 51 (G): CA 45.870 45.870 45.360 0.510 RESID 51 (G): H 8.210 8.210 7.712 0.498 RESID 52 (G): N 108.120 108.120 109.130 -1.010 RESID 52 (G): C 174.090 174.090 174.667 -0.577 RESID 52 (G): CA 45.580 45.580 44.381 1.199 RESID 52 (G): H 8.190 8.190 8.285 -0.095 RESID 53 (N): N 118.240 118.240 119.653 -1.413 RESID 53 (N): HA 4.760 4.760 4.274 0.486 RESID 53 (N): C 175.160 175.160 175.115 0.045 RESID 53 (N): CA 53.660 53.660 53.722 -0.062 RESID 53 (N): CB 39.170 39.170 37.164 2.006 RESID 53 (N): H 8.220 8.220 8.419 -0.199 RESID 54 (K): N 120.890 120.890 121.619 -0.729 RESID 54 (K): HA 4.370 4.370 3.868 0.502 RESID 54 (K): C 176.410 176.410 176.524 -0.114 RESID 54 (K): CA 56.420 56.420 57.061 -0.641 RESID 54 (K): CB 29.790 29.790 32.075 -2.285 RESID 54 (K): H 8.180 8.180 8.289 -0.109 RESID 55 (K): N 121.250 121.250 123.877 -2.627 RESID 55 (K): HA 4.370 4.370 3.955 0.415 RESID 55 (K): C 176.730 176.730 178.104 -1.374 RESID 55 (K): CA 56.620 56.620 59.050 -2.430 RESID 55 (K): CB 33.010 33.010 32.292 0.718 RESID 55 (K): H 8.140 8.140 8.685 -0.545 RESID 56 (R): N 120.300 120.300 118.986 1.314 RESID 56 (R): HA 4.400 4.400 4.149 0.251 RESID 56 (R): C 175.870 175.870 175.881 -0.011 RESID 56 (R): CA 56.700 56.700 56.480 0.220 RESID 56 (R): CB 31.130 31.130 29.913 1.217 RESID 56 (R): H 8.110 8.110 8.267 -0.157 RESID 57 (R): N 119.150 119.150 115.143 4.007 RESID 57 (R): HA 4.360 4.360 4.058 0.302 RESID 57 (R): C 175.940 175.940 174.856 1.084 RESID 57 (R): CA 56.370 56.370 57.128 -0.758 RESID 57 (R): CB 30.970 30.970 29.676 1.294 RESID 57 (R): H 8.010 8.010 7.984 0.026 RESID 58 (Q): N 119.980 119.980 119.477 0.503 RESID 58 (Q): HA 4.400 4.400 4.522 -0.122 RESID 58 (Q): C 175.930 175.930 175.823 0.107 RESID 58 (Q): CA 55.810 55.810 54.953 0.857 RESID 58 (Q): CB 29.790 29.790 30.120 -0.330 RESID 58 (Q): H 8.120 8.120 8.443 -0.323 RESID 59 (I): N 121.470 121.470 124.485 -3.015 RESID 59 (I): HA 4.200 4.200 3.959 0.241 RESID 59 (I): C 175.930 175.930 175.126 0.804 RESID 59 (I): CA 61.560 61.560 62.086 -0.526 RESID 59 (I): CB 38.810 38.810 38.568 0.242 RESID 59 (I): H 8.060 8.060 8.509 -0.449 RESID 60 (N): N 122.180 122.180 118.079 4.101 RESID 60 (N): HA 4.810 4.810 4.860 -0.050 RESID 60 (N): C 175.090 175.090 174.306 0.784 RESID 60 (N): CA 53.460 53.460 52.667 0.793 RESID 60 (N): CB 39.260 39.260 38.852 0.408 RESID 60 (N): H 8.410 8.410 7.879 0.531 RESID 61 (E): N 121.650 121.650 118.440 3.210 RESID 61 (E): HA 4.400 4.400 4.051 0.349 RESID 61 (E): C 175.830 175.830 175.122 0.708 RESID 61 (E): CA 56.110 56.110 56.921 -0.811 RESID 61 (E): CB 29.750 29.750 28.561 1.189 RESID 61 (E): H 8.360 8.360 8.635 -0.275 RESID 62 (D): N 121.230 121.230 119.246 1.984 RESID 62 (D): HA 4.680 4.680 4.631 0.049 RESID 62 (D): C 175.930 175.930 177.298 -1.368 RESID 62 (D): CA 54.100 54.100 54.670 -0.570 RESID 62 (D): CB 40.610 40.610 41.486 -0.875 RESID 62 (D): H 8.350 8.350 8.203 0.147 RESID 63 (E): N 122.180 122.180 123.066 -0.886 RESID 63 (E): HA 4.690 4.690 4.447 0.243 RESID 63 (E): CA 53.910 53.910 55.887 -1.977 RESID 63 (E): H 8.140 8.140 8.482 -0.342 N HA C CA CB H RESID 3 (R): -0.536 0.060 -0.638 -1.321 0.642 -0.496 RESID 4 (W): 0.492 0.147 0.484 -0.638 0.424 -0.851 RESID 5 (Y): 1.163 0.055 0.781 -0.077 -0.367 -0.309 RESID 6 (L): 0.252 -0.330 0.274 1.228 -2.012 -0.406 RESID 7 (G): -2.054 ----- -0.374 0.684 ----- -0.805 RESID 8 (G): -0.129 ----- -0.776 0.553 ----- -0.105 RESID 9 (S): -1.127 0.160 ----- 0.742 -0.387 -0.146 RESID 10 (P): ----- 0.055 0.078 0.225 0.088 ----- RESID 11 (K): -3.902 -0.016 0.289 0.716 0.322 -0.426 RESID 12 (G): 0.131 ----- -1.038 0.412 ----- 0.059 RESID 13 (D): 0.456 0.249 -1.550 -1.842 -0.889 -0.103 RESID 14 (V): 3.320 -0.204 0.845 0.669 -1.688 0.180 RESID 15 (D): 1.004 -0.448 ----- -0.375 ----- -0.334 RESID 16 (P): ----- -0.191 -0.927 -0.044 0.247 ----- RESID 17 (F): 0.196 0.398 -1.584 -3.963 0.538 -0.342 RESID 18 (Y): 0.522 0.293 -3.094 -4.005 0.721 -0.580 RESID 19 (Y): 3.447 0.191 -1.420 -2.283 0.235 -0.824 RESID 20 (D): 0.718 0.163 -2.677 -1.129 -1.700 -0.508 RESID 21 (Y): -0.471 0.319 -1.678 -2.604 1.491 -0.373 RESID 22 (E): 3.168 -0.015 -2.426 -2.176 1.912 -0.534 RESID 23 (T): 1.663 0.273 -1.111 -1.701 0.252 0.072 RESID 24 (V): -1.620 0.511 -0.487 -1.650 0.676 0.488 RESID 25 (R): 2.153 0.266 -1.136 -1.589 0.445 0.687 RESID 26 (N): 1.434 -0.711 -0.886 0.622 0.024 0.335 RESID 27 (G): -1.056 ----- -0.705 -0.366 ----- -0.420 RESID 28 (G): -1.386 ----- -1.019 0.532 ----- 0.292 RESID 29 (L): -2.372 0.180 -0.579 0.481 -0.329 0.175 RESID 30 (I): -1.742 0.151 -0.848 -0.135 -0.810 0.172 RESID 31 (F): -2.400 0.236 -0.090 -0.244 -0.146 -0.051 RESID 32 (A): -1.336 0.051 -0.824 0.113 0.399 -0.392 RESID 33 (G): -3.095 ----- -1.414 0.600 ----- 0.459 RESID 34 (L): -1.368 0.121 -0.767 0.609 0.508 0.880 RESID 35 (A): -2.258 0.029 -0.668 0.690 -0.254 0.522 RESID 36 (F): -2.627 0.079 -3.153 0.103 0.176 -0.053 RESID 37 (I): -1.101 0.121 -0.269 -0.464 ----- 0.500 RESID 38 (V): 0.652 -0.052 -0.396 1.072 ----- 0.990 RESID 39 (G): -0.230 ----- -0.960 0.920 ----- 1.207 RESID 40 (L): -1.188 0.073 0.345 1.375 -0.446 1.572 RESID 41 (L): -0.279 0.135 0.710 0.328 0.205 1.031 RESID 42 (I): 2.650 -0.121 0.288 2.905 ----- 1.332 RESID 43 (L): 1.813 0.039 0.438 1.052 0.768 1.104 RESID 44 (L): 0.414 0.136 0.350 0.489 0.441 1.316 RESID 45 (S): 0.440 0.009 -1.569 0.870 ----- 0.845 RESID 46 (R): -0.034 0.329 0.559 0.838 ----- 0.785 RESID 47 (R): 0.060 0.015 -0.434 -0.328 ----- 0.555 RESID 48 (F): -4.012 0.490 0.109 -1.651 -0.162 0.573 RESID 49 (R): 0.925 0.471 -1.265 -0.802 -1.200 -0.057 RESID 50 (S): 3.168 0.317 0.178 -0.232 0.310 0.545 RESID 51 (G): -0.147 ----- 0.128 0.510 ----- 0.498 RESID 52 (G): -1.010 ----- -0.577 1.199 ----- -0.095 RESID 53 (N): -1.413 0.486 0.045 -0.062 2.006 -0.199 RESID 54 (K): -0.729 0.502 -0.114 -0.641 -2.285 -0.109 RESID 55 (K): -2.627 0.415 -1.374 -2.430 0.718 -0.545 RESID 56 (R): 1.314 0.251 -0.011 0.220 1.217 -0.157 RESID 57 (R): 4.007 0.302 1.084 -0.758 1.294 0.026 RESID 58 (Q): 0.503 -0.122 0.107 0.857 -0.330 -0.323 RESID 59 (I): -3.015 0.241 0.804 -0.526 0.242 -0.449 RESID 60 (N): 4.101 -0.050 0.784 0.793 0.408 0.531 RESID 61 (E): 3.210 0.349 0.708 -0.811 1.189 -0.275 RESID 62 (D): 1.984 0.049 -1.368 -0.570 -0.875 0.147 RESID 63 (E): -0.886 0.243 ----- -1.977 ----- -0.342 DATA CS_STAT_INFO N RMS: 2.002 ppm Count: 60 Average Difference: -0.057 +/- 2.018 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 71 Average Difference: -0.151 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 59 Average Difference: 0.525 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 62 Average Difference: 0.225 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 45 Average Difference: -0.044 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 60 Average Difference: -0.132 +/- 0.591 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 121.879 1.441 RESID 2 (D): HA 4.620 4.620 4.774 -0.154 RESID 2 (D): C 175.130 175.130 176.371 -1.241 RESID 2 (D): CA 54.130 54.130 53.934 0.196 RESID 2 (D): CB 40.570 40.570 41.287 -0.717 RESID 2 (D): H 8.560 8.560 8.148 0.412 RESID 3 (R): N 118.430 118.430 117.779 0.651 RESID 3 (R): HA 4.170 4.170 3.843 0.327 RESID 3 (R): C 175.600 175.600 175.447 0.153 RESID 3 (R): CA 56.350 56.350 57.167 -0.817 RESID 3 (R): CB 30.820 30.820 29.514 1.306 RESID 3 (R): H 7.900 7.900 8.586 -0.686 RESID 4 (W): N 119.870 119.870 117.843 2.027 RESID 4 (W): HA 4.660 4.660 4.714 -0.054 RESID 4 (W): C 175.580 175.580 175.026 0.554 RESID 4 (W): CA 57.940 57.940 57.313 0.627 RESID 4 (W): CB 30.070 30.070 30.016 0.054 RESID 4 (W): H 7.640 7.640 7.362 0.278 RESID 5 (Y): N 119.360 119.360 121.885 -2.525 RESID 5 (Y): HA 4.500 4.500 4.779 -0.279 RESID 5 (Y): C 175.530 175.530 173.625 1.905 RESID 5 (Y): CA 58.090 58.090 57.927 0.163 RESID 5 (Y): CB 38.710 38.710 40.050 -1.340 RESID 5 (Y): H 7.600 7.600 7.057 0.543 RESID 6 (L): N 121.770 121.770 127.335 -5.565 RESID 6 (L): HA 4.290 4.290 4.187 0.103 RESID 6 (L): C 177.550 177.550 176.399 1.151 RESID 6 (L): CA 55.450 55.450 54.905 0.545 RESID 6 (L): CB 42.200 42.200 45.428 -3.228 RESID 6 (L): H 7.810 7.810 7.638 0.172 RESID 7 (G): N 107.610 107.610 108.777 -1.167 RESID 7 (G): C 174.780 174.780 173.975 0.805 RESID 7 (G): CA 45.760 45.760 44.539 1.221 RESID 7 (G): H 7.780 7.780 8.378 -0.598 RESID 8 (G): N 108.050 108.050 108.324 -0.274 RESID 8 (G): C 173.830 173.830 173.739 0.091 RESID 8 (G): CA 45.270 45.270 44.963 0.307 RESID 8 (G): H 7.980 7.980 7.748 0.232 RESID 9 (S): N 115.710 115.710 118.587 -2.877 RESID 9 (S): HA 4.790 4.790 4.843 -0.053 RESID 9 (S): CA 56.450 56.450 56.084 0.366 RESID 9 (S): CB 63.840 63.840 62.660 1.180 RESID 9 (S): H 8.060 8.060 8.268 -0.208 RESID 10 (P): HA 4.480 4.480 4.711 -0.231 RESID 10 (P): C 177.070 177.070 177.270 -0.200 RESID 10 (P): CA 63.640 63.640 62.563 1.077 RESID 10 (P): CB 32.140 32.140 33.005 -0.865 RESID 11 (K): N 120.270 120.270 120.594 -0.324 RESID 11 (K): HA 4.340 4.340 4.239 0.101 RESID 11 (K): C 177.170 177.170 177.230 -0.060 RESID 11 (K): CA 56.770 56.770 56.581 0.189 RESID 11 (K): CB 33.040 33.040 32.492 0.548 RESID 11 (K): H 8.190 8.190 8.488 -0.298 RESID 12 (G): N 108.680 108.680 108.211 0.469 RESID 12 (G): C 174.030 174.030 173.734 0.296 RESID 12 (G): CA 45.680 45.680 44.921 0.759 RESID 12 (G): H 8.170 8.170 7.951 0.219 RESID 13 (D): N 119.800 119.800 120.871 -1.071 RESID 13 (D): HA 4.740 4.740 4.893 -0.153 RESID 13 (D): C 175.540 175.540 175.436 0.104 RESID 13 (D): CA 53.860 53.860 53.559 0.301 RESID 13 (D): CB 40.060 40.060 40.749 -0.689 RESID 13 (D): H 8.200 8.200 8.100 0.100 RESID 14 (V): N 118.290 118.290 124.688 -6.398 RESID 14 (V): HA 4.210 4.210 4.426 -0.216 RESID 14 (V): C 175.290 175.290 174.380 0.910 RESID 14 (V): CA 62.050 62.050 61.941 0.109 RESID 14 (V): CB 33.130 33.130 33.417 -0.287 RESID 14 (V): H 7.830 7.830 8.287 -0.457 RESID 15 (D): N 123.260 123.260 126.635 -3.375 RESID 15 (D): HA 4.920 4.920 5.108 -0.188 RESID 15 (D): CA 52.030 52.030 53.217 -1.187 RESID 15 (D): H 8.240 8.240 8.638 -0.398 RESID 16 (P): HA 4.440 4.440 4.512 -0.072 RESID 16 (P): C 177.160 177.160 177.697 -0.537 RESID 16 (P): CA 63.740 63.740 63.931 -0.191 RESID 16 (P): CB 32.100 32.100 31.791 0.309 RESID 17 (F): N 118.360 118.360 115.909 2.451 RESID 17 (F): HA 4.550 4.550 4.316 0.234 RESID 17 (F): C 175.800 175.800 176.272 -0.472 RESID 17 (F): CA 58.580 58.580 60.537 -1.957 RESID 17 (F): CB 38.970 38.970 38.015 0.955 RESID 17 (F): H 8.040 8.040 8.642 -0.602 RESID 18 (Y): N 118.160 118.160 116.813 1.347 RESID 18 (Y): HA 4.350 4.350 4.498 -0.148 RESID 18 (Y): C 174.860 174.860 176.902 -2.042 RESID 18 (Y): CA 58.340 58.340 60.797 -2.457 RESID 18 (Y): CB 38.500 38.500 39.211 -0.711 RESID 18 (Y): H 7.250 7.250 7.639 -0.389 RESID 19 (Y): N 120.030 120.030 118.575 1.455 RESID 19 (Y): HA 4.440 4.440 4.702 -0.262 RESID 19 (Y): C 176.550 176.550 177.187 -0.637 RESID 19 (Y): CA 58.700 58.700 59.883 -1.183 RESID 19 (Y): CB 38.580 38.580 38.498 0.082 RESID 19 (Y): H 7.420 7.420 8.245 -0.825 RESID 20 (D): N 119.720 119.720 122.023 -2.303 RESID 20 (D): HA 4.650 4.650 4.241 0.409 RESID 20 (D): C 175.290 175.290 178.029 -2.739 RESID 20 (D): CA 53.900 53.900 57.998 -4.098 RESID 20 (D): CB 39.170 39.170 40.394 -1.224 RESID 20 (D): H 7.950 7.950 8.873 -0.923 RESID 21 (Y): N 120.490 120.490 117.627 2.863 RESID 21 (Y): HA 4.460 4.460 4.206 0.254 RESID 21 (Y): C 175.870 175.870 177.934 -2.064 RESID 21 (Y): CA 59.130 59.130 61.350 -2.220 RESID 21 (Y): CB 40.110 40.110 38.268 1.842 RESID 21 (Y): H 7.860 7.860 8.392 -0.532 RESID 22 (E): N 119.820 119.820 118.918 0.902 RESID 22 (E): HA 3.980 3.980 4.106 -0.126 RESID 22 (E): C 176.530 176.530 178.869 -2.339 RESID 22 (E): CA 57.240 57.240 59.160 -1.920 RESID 22 (E): CB 30.940 30.940 29.816 1.124 RESID 22 (E): H 8.060 8.060 8.139 -0.079 RESID 23 (T): N 113.570 113.570 116.716 -3.146 RESID 23 (T): HA 4.350 4.350 4.078 0.272 RESID 23 (T): C 175.290 175.290 176.701 -1.411 RESID 23 (T): CA 63.220 63.220 66.472 -3.252 RESID 23 (T): CB 69.060 69.060 68.697 0.363 RESID 23 (T): H 7.880 7.880 8.569 -0.690 RESID 24 (V): N 120.180 120.180 117.451 2.729 RESID 24 (V): HA 4.070 4.070 3.577 0.493 RESID 24 (V): C 176.430 176.430 177.421 -0.991 RESID 24 (V): CA 63.870 63.870 65.935 -2.065 RESID 24 (V): CB 32.110 32.110 31.235 0.875 RESID 24 (V): H 7.840 7.840 8.082 -0.242 RESID 25 (R): N 120.980 120.980 120.333 0.647 RESID 25 (R): HA 4.340 4.340 4.130 0.210 RESID 25 (R): C 176.490 176.490 177.738 -1.248 RESID 25 (R): CA 57.390 57.390 58.609 -1.219 RESID 25 (R): CB 30.460 30.460 30.107 0.353 RESID 25 (R): H 8.070 8.070 7.535 0.535 RESID 26 (N): N 117.950 117.950 115.593 2.357 RESID 26 (N): HA 4.120 4.120 4.810 -0.690 RESID 26 (N): C 176.180 176.180 177.180 -1.000 RESID 26 (N): CA 54.040 54.040 53.754 0.286 RESID 26 (N): CB 38.720 38.720 38.295 0.425 RESID 26 (N): H 8.180 8.180 7.773 0.407 RESID 27 (G): N 108.190 108.190 109.314 -1.124 RESID 27 (G): C 174.840 174.840 175.566 -0.726 RESID 27 (G): CA 47.020 47.020 47.398 -0.378 RESID 27 (G): H 8.340 8.340 8.814 -0.474 RESID 28 (G): N 107.970 107.970 109.546 -1.576 RESID 28 (G): C 175.030 175.030 176.029 -0.999 RESID 28 (G): CA 47.330 47.330 47.035 0.295 RESID 28 (G): H 8.390 8.390 8.039 0.351 RESID 29 (L): N 120.290 120.290 122.990 -2.700 RESID 29 (L): HA 4.160 4.160 4.073 0.087 RESID 29 (L): C 178.420 178.420 178.998 -0.578 RESID 29 (L): CA 57.890 57.890 57.493 0.397 RESID 29 (L): CB 41.610 41.610 41.923 -0.313 RESID 29 (L): H 7.960 7.960 7.816 0.144 RESID 30 (I): N 117.620 117.620 119.237 -1.617 RESID 30 (I): HA 3.770 3.770 3.604 0.166 RESID 30 (I): C 177.220 177.220 178.073 -0.853 RESID 30 (I): CA 65.040 65.040 65.262 -0.222 RESID 30 (I): CB 37.170 37.170 37.949 -0.779 RESID 30 (I): H 7.820 7.820 7.613 0.207 RESID 31 (F): N 118.210 118.210 120.713 -2.503 RESID 31 (F): HA 4.270 4.270 4.024 0.246 RESID 31 (F): C 176.770 176.770 176.856 -0.086 RESID 31 (F): CA 61.430 61.430 61.679 -0.249 RESID 31 (F): CB 38.930 38.930 39.041 -0.111 RESID 31 (F): H 8.000 8.000 8.344 -0.344 RESID 32 (A): N 119.920 119.920 121.242 -1.322 RESID 32 (A): HA 3.960 3.960 3.887 0.073 RESID 32 (A): C 178.780 178.780 179.597 -0.817 RESID 32 (A): CA 55.460 55.460 55.376 0.084 RESID 32 (A): CB 18.340 18.340 17.927 0.413 RESID 32 (A): H 8.300 8.300 8.637 -0.337 RESID 33 (G): N 103.760 103.760 107.141 -3.381 RESID 33 (G): C 174.770 174.770 175.824 -1.054 RESID 33 (G): CA 47.590 47.590 46.954 0.636 RESID 33 (G): H 8.460 8.460 7.901 0.559 RESID 34 (L): N 120.970 120.970 122.696 -1.726 RESID 34 (L): HA 4.110 4.110 4.072 0.038 RESID 34 (L): C 177.970 177.970 178.263 -0.293 RESID 34 (L): CA 57.820 57.820 57.067 0.753 RESID 34 (L): CB 42.120 42.120 41.447 0.673 RESID 34 (L): H 8.380 8.380 7.431 0.949 RESID 35 (A): N 120.350 120.350 122.177 -1.827 RESID 35 (A): HA 3.830 3.830 3.769 0.061 RESID 35 (A): C 178.710 178.710 179.420 -0.710 RESID 35 (A): CA 55.580 55.580 54.859 0.721 RESID 35 (A): CB 17.620 17.620 17.717 -0.097 RESID 35 (A): H 8.450 8.450 7.975 0.475 RESID 36 (F): N 116.680 116.680 119.511 -2.831 RESID 36 (F): HA 4.170 4.170 4.092 0.078 RESID 36 (F): C 174.170 174.170 177.321 -3.151 RESID 36 (F): CA 61.470 61.470 61.327 0.143 RESID 36 (F): CB 39.490 39.490 39.410 0.080 RESID 36 (F): H 8.280 8.280 8.378 -0.098 RESID 37 (I): N 117.950 117.950 118.538 -0.588 RESID 37 (I): HA 3.600 3.600 3.541 0.059 RESID 37 (I): C 177.470 177.470 177.962 -0.492 RESID 37 (I): CA 64.910 64.910 64.760 0.150 RESID 37 (I): H 8.180 8.180 7.837 0.343 RESID 38 (V): N 119.230 119.230 119.127 0.103 RESID 38 (V): HA 3.510 3.510 3.593 -0.083 RESID 38 (V): C 177.870 177.870 178.156 -0.286 RESID 38 (V): CA 67.650 67.650 66.486 1.164 RESID 38 (V): H 8.590 8.590 7.699 0.891 RESID 39 (G): N 106.730 106.730 106.848 -0.118 RESID 39 (G): C 174.730 174.730 175.661 -0.931 RESID 39 (G): CA 48.110 48.110 47.155 0.955 RESID 39 (G): H 8.700 8.700 7.496 1.204 RESID 40 (L): N 121.450 121.450 122.760 -1.310 RESID 40 (L): HA 4.000 4.000 3.910 0.090 RESID 40 (L): C 178.720 178.720 178.216 0.504 RESID 40 (L): CA 58.410 58.410 56.823 1.587 RESID 40 (L): CB 41.320 41.320 41.734 -0.414 RESID 40 (L): H 8.460 8.460 6.895 1.565 RESID 41 (L): N 118.700 118.700 118.433 0.267 RESID 41 (L): HA 4.070 4.070 3.873 0.197 RESID 41 (L): C 180.010 180.010 179.202 0.808 RESID 41 (L): CA 58.530 58.530 57.815 0.715 RESID 41 (L): CB 41.340 41.340 41.416 -0.076 RESID 41 (L): H 8.400 8.400 7.260 1.140 RESID 42 (I): N 120.890 120.890 117.850 3.040 RESID 42 (I): HA 3.640 3.640 3.720 -0.080 RESID 42 (I): C 178.570 178.570 178.182 0.388 RESID 42 (I): CA 66.120 66.120 64.694 1.427 RESID 42 (I): H 8.630 8.630 7.035 1.595 RESID 43 (L): N 121.160 121.160 119.169 1.991 RESID 43 (L): HA 3.980 3.980 4.022 -0.042 RESID 43 (L): C 179.710 179.710 179.449 0.261 RESID 43 (L): CA 58.680 58.680 57.590 1.090 RESID 43 (L): CB 42.230 42.230 40.628 1.602 RESID 43 (L): H 8.440 8.440 7.357 1.083 RESID 44 (L): N 118.620 118.620 119.286 -0.666 RESID 44 (L): HA 4.110 4.110 4.010 0.100 RESID 44 (L): C 179.200 179.200 178.709 0.491 RESID 44 (L): CA 58.320 58.320 57.916 0.404 RESID 44 (L): CB 41.580 41.580 41.561 0.019 RESID 44 (L): H 9.010 9.010 7.543 1.467 RESID 45 (S): N 114.640 114.640 113.463 1.177 RESID 45 (S): HA 4.170 4.170 4.148 0.022 RESID 45 (S): C 174.860 174.860 176.630 -1.770 RESID 45 (S): CA 62.490 62.490 61.825 0.665 RESID 45 (S): H 8.510 8.510 7.567 0.943 RESID 46 (R): N 121.410 121.410 121.530 -0.120 RESID 46 (R): HA 4.440 4.440 4.085 0.355 RESID 46 (R): C 178.870 178.870 178.350 0.520 RESID 46 (R): CA 59.310 59.310 58.907 0.403 RESID 46 (R): H 8.240 8.240 7.452 0.788 RESID 47 (R): N 118.110 118.110 117.087 1.023 RESID 47 (R): HA 4.210 4.210 4.086 0.124 RESID 47 (R): C 178.120 178.120 177.756 0.364 RESID 47 (R): CA 58.010 58.010 58.207 -0.197 RESID 47 (R): H 8.070 8.070 7.476 0.594 RESID 48 (F): N 117.120 117.120 118.817 -1.697 RESID 48 (F): HA 4.690 4.690 4.243 0.447 RESID 48 (F): C 176.740 176.740 176.575 0.165 RESID 48 (F): CA 59.630 59.630 60.524 -0.894 RESID 48 (F): CB 38.750 38.750 38.956 -0.206 RESID 48 (F): H 8.250 8.250 7.613 0.637 RESID 49 (R): N 118.640 118.640 118.655 -0.015 RESID 49 (R): HA 4.470 4.470 4.035 0.435 RESID 49 (R): C 177.080 177.080 177.042 0.038 RESID 49 (R): CA 57.400 57.400 57.430 -0.030 RESID 49 (R): CB 28.850 28.850 30.376 -1.526 RESID 49 (R): H 8.130 8.130 7.859 0.271 RESID 50 (S): N 115.030 115.030 113.021 2.009 RESID 50 (S): HA 4.530 4.530 4.100 0.430 RESID 50 (S): C 175.650 175.650 174.363 1.287 RESID 50 (S): CA 59.260 59.260 60.255 -0.995 RESID 50 (S): CB 63.950 63.950 62.254 1.696 RESID 50 (S): H 8.150 8.150 8.114 0.036 RESID 51 (G): N 110.280 110.280 107.428 2.852 RESID 51 (G): C 174.880 174.880 174.456 0.424 RESID 51 (G): CA 45.870 45.870 45.299 0.571 RESID 51 (G): H 8.210 8.210 8.305 -0.095 RESID 52 (G): N 108.120 108.120 108.233 -0.113 RESID 52 (G): C 174.090 174.090 173.159 0.931 RESID 52 (G): CA 45.580 45.580 45.121 0.459 RESID 52 (G): H 8.190 8.190 8.628 -0.438 RESID 53 (N): N 118.240 118.240 116.058 2.182 RESID 53 (N): HA 4.760 4.760 4.741 0.019 RESID 53 (N): C 175.160 175.160 174.305 0.855 RESID 53 (N): CA 53.660 53.660 52.042 1.618 RESID 53 (N): CB 39.170 39.170 39.819 -0.649 RESID 53 (N): H 8.220 8.220 7.617 0.603 RESID 54 (K): N 120.890 120.890 118.155 2.735 RESID 54 (K): HA 4.370 4.370 3.983 0.387 RESID 54 (K): C 176.410 176.410 176.571 -0.161 RESID 54 (K): CA 56.420 56.420 57.031 -0.611 RESID 54 (K): CB 29.790 29.790 30.496 -0.706 RESID 54 (K): H 8.180 8.180 8.739 -0.559 RESID 55 (K): N 121.250 121.250 117.363 3.887 RESID 55 (K): HA 4.370 4.370 3.966 0.404 RESID 55 (K): C 176.730 176.730 177.817 -1.087 RESID 55 (K): CA 56.620 56.620 58.416 -1.796 RESID 55 (K): CB 33.010 33.010 32.430 0.580 RESID 55 (K): H 8.140 8.140 8.318 -0.178 RESID 56 (R): N 120.300 120.300 117.081 3.219 RESID 56 (R): HA 4.400 4.400 4.227 0.173 RESID 56 (R): C 175.870 175.870 175.966 -0.096 RESID 56 (R): CA 56.700 56.700 56.975 -0.275 RESID 56 (R): CB 31.130 31.130 30.456 0.674 RESID 56 (R): H 8.110 8.110 8.183 -0.073 RESID 57 (R): N 119.150 119.150 118.595 0.555 RESID 57 (R): HA 4.360 4.360 4.084 0.276 RESID 57 (R): C 175.940 175.940 174.552 1.388 RESID 57 (R): CA 56.370 56.370 56.591 -0.221 RESID 57 (R): CB 30.970 30.970 29.188 1.782 RESID 57 (R): H 8.010 8.010 8.021 -0.011 RESID 58 (Q): N 119.980 119.980 116.715 3.265 RESID 58 (Q): HA 4.400 4.400 4.525 -0.125 RESID 58 (Q): C 175.930 175.930 176.583 -0.653 RESID 58 (Q): CA 55.810 55.810 54.956 0.854 RESID 58 (Q): CB 29.790 29.790 29.789 0.001 RESID 58 (Q): H 8.120 8.120 7.963 0.157 RESID 59 (I): N 121.470 121.470 116.805 4.665 RESID 59 (I): HA 4.200 4.200 4.270 -0.070 RESID 59 (I): C 175.930 175.930 175.545 0.385 RESID 59 (I): CA 61.560 61.560 60.996 0.564 RESID 59 (I): CB 38.810 38.810 38.490 0.320 RESID 59 (I): H 8.060 8.060 8.241 -0.181 RESID 60 (N): N 122.180 122.180 119.450 2.730 RESID 60 (N): HA 4.810 4.810 4.657 0.153 RESID 60 (N): C 175.090 175.090 175.635 -0.545 RESID 60 (N): CA 53.460 53.460 52.989 0.471 RESID 60 (N): CB 39.260 39.260 38.638 0.622 RESID 60 (N): H 8.410 8.410 7.807 0.603 RESID 61 (E): N 121.650 121.650 124.445 -2.795 RESID 61 (E): HA 4.400 4.400 4.334 0.066 RESID 61 (E): C 175.830 175.830 176.325 -0.495 RESID 61 (E): CA 56.110 56.110 56.445 -0.335 RESID 61 (E): CB 29.750 29.750 29.581 0.169 RESID 61 (E): H 8.360 8.360 8.721 -0.361 RESID 62 (D): N 121.230 121.230 120.555 0.675 RESID 62 (D): HA 4.680 4.680 4.447 0.233 RESID 62 (D): C 175.930 175.930 176.373 -0.443 RESID 62 (D): CA 54.100 54.100 56.311 -2.211 RESID 62 (D): CB 40.610 40.610 41.692 -1.082 RESID 62 (D): H 8.350 8.350 7.887 0.463 RESID 63 (E): N 122.180 122.180 118.249 3.931 RESID 63 (E): HA 4.690 4.690 4.696 -0.006 RESID 63 (E): CA 53.910 53.910 53.477 0.433 RESID 63 (E): H 8.140 8.140 8.257 -0.117 N HA C CA CB H RESID 3 (R): 0.651 0.327 0.153 -0.817 1.306 -0.686 RESID 4 (W): 2.027 -0.054 0.554 0.627 0.054 0.278 RESID 5 (Y): -2.525 -0.279 1.905 0.163 -1.340 0.543 RESID 6 (L): -5.565 0.103 1.151 0.545 -3.228 0.172 RESID 7 (G): -1.167 ----- 0.805 1.221 ----- -0.598 RESID 8 (G): -0.274 ----- 0.091 0.307 ----- 0.232 RESID 9 (S): -2.877 -0.053 ----- 0.366 1.180 -0.208 RESID 10 (P): ----- -0.231 -0.200 1.077 -0.865 ----- RESID 11 (K): -0.324 0.101 -0.060 0.189 0.548 -0.298 RESID 12 (G): 0.469 ----- 0.296 0.759 ----- 0.219 RESID 13 (D): -1.071 -0.153 0.104 0.301 -0.689 0.100 RESID 14 (V): -6.398 -0.216 0.910 0.109 -0.287 -0.457 RESID 15 (D): -3.375 -0.188 ----- -1.187 ----- -0.398 RESID 16 (P): ----- -0.072 -0.537 -0.191 0.309 ----- RESID 17 (F): 2.451 0.234 -0.472 -1.957 0.955 -0.602 RESID 18 (Y): 1.347 -0.148 -2.042 -2.457 -0.711 -0.389 RESID 19 (Y): 1.455 -0.262 -0.637 -1.183 0.082 -0.825 RESID 20 (D): -2.303 0.409 -2.739 -4.098 -1.224 -0.923 RESID 21 (Y): 2.863 0.254 -2.064 -2.220 1.842 -0.532 RESID 22 (E): 0.902 -0.126 -2.339 -1.920 1.124 -0.079 RESID 23 (T): -3.146 0.272 -1.411 -3.252 0.363 -0.690 RESID 24 (V): 2.729 0.493 -0.991 -2.065 0.875 -0.242 RESID 25 (R): 0.647 0.210 -1.248 -1.219 0.353 0.535 RESID 26 (N): 2.357 -0.690 -1.000 0.286 0.425 0.407 RESID 27 (G): -1.124 ----- -0.726 -0.378 ----- -0.474 RESID 28 (G): -1.576 ----- -0.999 0.295 ----- 0.351 RESID 29 (L): -2.700 0.087 -0.578 0.397 -0.313 0.144 RESID 30 (I): -1.617 0.166 -0.853 -0.222 -0.779 0.207 RESID 31 (F): -2.503 0.246 -0.086 -0.249 -0.111 -0.344 RESID 32 (A): -1.322 0.073 -0.817 0.084 0.413 -0.337 RESID 33 (G): -3.381 ----- -1.054 0.636 ----- 0.559 RESID 34 (L): -1.726 0.038 -0.293 0.753 0.673 0.949 RESID 35 (A): -1.827 0.061 -0.710 0.721 -0.097 0.475 RESID 36 (F): -2.831 0.078 -3.151 0.143 0.080 -0.098 RESID 37 (I): -0.588 0.059 -0.492 0.150 ----- 0.343 RESID 38 (V): 0.103 -0.083 -0.286 1.164 ----- 0.891 RESID 39 (G): -0.118 ----- -0.931 0.955 ----- 1.204 RESID 40 (L): -1.310 0.090 0.504 1.587 -0.414 1.565 RESID 41 (L): 0.267 0.197 0.808 0.715 -0.076 1.140 RESID 42 (I): 3.040 -0.080 0.388 1.427 ----- 1.595 RESID 43 (L): 1.991 -0.042 0.261 1.090 1.602 1.083 RESID 44 (L): -0.666 0.100 0.491 0.404 0.019 1.467 RESID 45 (S): 1.177 0.022 -1.770 0.665 ----- 0.943 RESID 46 (R): -0.120 0.355 0.520 0.403 ----- 0.788 RESID 47 (R): 1.023 0.124 0.364 -0.197 ----- 0.594 RESID 48 (F): -1.697 0.447 0.165 -0.894 -0.206 0.637 RESID 49 (R): -0.015 0.435 0.038 -0.030 -1.526 0.271 RESID 50 (S): 2.009 0.430 1.287 -0.995 1.696 0.036 RESID 51 (G): 2.852 ----- 0.424 0.571 ----- -0.095 RESID 52 (G): -0.113 ----- 0.931 0.459 ----- -0.438 RESID 53 (N): 2.182 0.019 0.855 1.618 -0.649 0.603 RESID 54 (K): 2.735 0.387 -0.161 -0.611 -0.706 -0.559 RESID 55 (K): 3.887 0.404 -1.087 -1.796 0.580 -0.178 RESID 56 (R): 3.219 0.173 -0.096 -0.275 0.674 -0.073 RESID 57 (R): 0.555 0.276 1.388 -0.221 1.782 -0.011 RESID 58 (Q): 3.265 -0.125 -0.653 0.854 0.001 0.157 RESID 59 (I): 4.665 -0.070 0.385 0.564 0.320 -0.181 RESID 60 (N): 2.730 0.153 -0.545 0.471 0.622 0.603 RESID 61 (E): -2.795 0.066 -0.495 -0.335 0.169 -0.361 RESID 62 (D): 0.675 0.233 -0.443 -2.211 -1.082 0.463 RESID 63 (E): 3.931 -0.006 ----- 0.433 ----- -0.117 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 60 Average Difference: -0.043 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 71 Average Difference: -0.114 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 59 Average Difference: 0.312 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 62 Average Difference: 0.133 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 45 Average Difference: -0.067 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 60 Average Difference: -0.163 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.320 123.320 121.256 2.064 RESID 2 (D): HA 4.620 4.620 4.901 -0.281 RESID 2 (D): C 175.130 175.130 175.988 -0.858 RESID 2 (D): CA 54.130 54.130 54.625 -0.495 RESID 2 (D): CB 40.570 40.570 41.618 -1.048 RESID 2 (D): H 8.560 8.560 8.265 0.295 RESID 3 (R): N 118.430 118.430 120.340 -1.910 RESID 3 (R): HA 4.170 4.170 4.507 -0.337 RESID 3 (R): C 175.600 175.600 174.406 1.194 RESID 3 (R): CA 56.350 56.350 56.044 0.306 RESID 3 (R): CB 30.820 30.820 29.895 0.925 RESID 3 (R): H 7.900 7.900 8.595 -0.695 RESID 4 (W): N 119.870 119.870 120.724 -0.854 RESID 4 (W): HA 4.660 4.660 4.841 -0.181 RESID 4 (W): C 175.580 175.580 175.338 0.242 RESID 4 (W): CA 57.940 57.940 56.490 1.450 RESID 4 (W): CB 30.070 30.070 29.914 0.156 RESID 4 (W): H 7.640 7.640 7.857 -0.217 RESID 5 (Y): N 119.360 119.360 118.077 1.283 RESID 5 (Y): HA 4.500 4.500 4.031 0.469 RESID 5 (Y): C 175.530 175.530 175.423 0.107 RESID 5 (Y): CA 58.090 58.090 55.228 2.861 RESID 5 (Y): CB 38.710 38.710 37.568 1.142 RESID 5 (Y): H 7.600 7.600 6.960 0.640 RESID 6 (L): N 121.770 121.770 121.183 0.587 RESID 6 (L): HA 4.290 4.290 4.064 0.226 RESID 6 (L): C 177.550 177.550 177.928 -0.378 RESID 6 (L): CA 55.450 55.450 56.580 -1.130 RESID 6 (L): CB 42.200 42.200 42.069 0.131 RESID 6 (L): H 7.810 7.810 8.307 -0.497 RESID 7 (G): N 107.610 107.610 108.858 -1.248 RESID 7 (G): C 174.780 174.780 174.500 0.280 RESID 7 (G): CA 45.760 45.760 44.598 1.162 RESID 7 (G): H 7.780 7.780 8.357 -0.577 RESID 8 (G): N 108.050 108.050 110.082 -2.032 RESID 8 (G): C 173.830 173.830 173.014 0.816 RESID 8 (G): CA 45.270 45.270 45.203 0.067 RESID 8 (G): H 7.980 7.980 7.884 0.096 RESID 9 (S): N 115.710 115.710 119.453 -3.743 RESID 9 (S): HA 4.790 4.790 4.754 0.036 RESID 9 (S): CA 56.450 56.450 56.034 0.416 RESID 9 (S): CB 63.840 63.840 63.797 0.043 RESID 9 (S): H 8.060 8.060 8.220 -0.161 RESID 10 (P): HA 4.480 4.480 4.628 -0.148 RESID 10 (P): C 177.070 177.070 176.863 0.207 RESID 10 (P): CA 63.640 63.640 62.579 1.061 RESID 10 (P): CB 32.140 32.140 32.271 -0.131 RESID 11 (K): N 120.270 120.270 120.907 -0.637 RESID 11 (K): HA 4.340 4.340 4.407 -0.067 RESID 11 (K): C 177.170 177.170 177.303 -0.133 RESID 11 (K): CA 56.770 56.770 56.808 -0.038 RESID 11 (K): CB 33.040 33.040 32.554 0.486 RESID 11 (K): H 8.190 8.190 8.674 -0.484 RESID 12 (G): N 108.680 108.680 108.665 0.015 RESID 12 (G): C 174.030 174.030 174.103 -0.073 RESID 12 (G): CA 45.680 45.680 45.665 0.015 RESID 12 (G): H 8.170 8.170 8.477 -0.307 RESID 13 (D): N 119.800 119.800 118.193 1.607 RESID 13 (D): HA 4.740 4.740 4.790 -0.050 RESID 13 (D): C 175.540 175.540 175.899 -0.359 RESID 13 (D): CA 53.860 53.860 53.272 0.588 RESID 13 (D): CB 40.060 40.060 41.721 -1.661 RESID 13 (D): H 8.200 8.200 8.140 0.060 RESID 14 (V): N 118.290 118.290 120.929 -2.639 RESID 14 (V): HA 4.210 4.210 4.355 -0.145 RESID 14 (V): C 175.290 175.290 174.640 0.650 RESID 14 (V): CA 62.050 62.050 61.883 0.167 RESID 14 (V): CB 33.130 33.130 34.342 -1.212 RESID 14 (V): H 7.830 7.830 7.664 0.166 RESID 15 (D): N 123.260 123.260 126.734 -3.474 RESID 15 (D): HA 4.920 4.920 5.235 -0.315 RESID 15 (D): CA 52.030 52.030 51.785 0.245 RESID 15 (D): H 8.240 8.240 8.538 -0.298 RESID 16 (P): HA 4.440 4.440 4.608 -0.168 RESID 16 (P): C 177.160 177.160 178.048 -0.888 RESID 16 (P): CA 63.740 63.740 63.760 -0.020 RESID 16 (P): CB 32.100 32.100 31.931 0.169 RESID 17 (F): N 118.360 118.360 118.013 0.347 RESID 17 (F): HA 4.550 4.550 4.246 0.304 RESID 17 (F): C 175.800 175.800 177.383 -1.583 RESID 17 (F): CA 58.580 58.580 62.143 -3.563 RESID 17 (F): CB 38.970 38.970 38.609 0.361 RESID 17 (F): H 8.040 8.040 8.045 -0.005 RESID 18 (Y): N 118.160 118.160 119.235 -1.075 RESID 18 (Y): HA 4.350 4.350 4.021 0.329 RESID 18 (Y): C 174.860 174.860 177.282 -2.422 RESID 18 (Y): CA 58.340 58.340 62.118 -3.778 RESID 18 (Y): CB 38.500 38.500 38.323 0.177 RESID 18 (Y): H 7.250 7.250 7.994 -0.744 RESID 19 (Y): N 120.030 120.030 115.739 4.291 RESID 19 (Y): HA 4.440 4.440 4.096 0.344 RESID 19 (Y): C 176.550 176.550 178.056 -1.506 RESID 19 (Y): CA 58.700 58.700 61.084 -2.384 RESID 19 (Y): CB 38.580 38.580 38.325 0.255 RESID 19 (Y): H 7.420 7.420 8.237 -0.817 RESID 20 (D): N 119.720 119.720 119.299 0.421 RESID 20 (D): HA 4.650 4.650 4.571 0.079 RESID 20 (D): C 175.290 175.290 177.879 -2.589 RESID 20 (D): CA 53.900 53.900 55.419 -1.519 RESID 20 (D): CB 39.170 39.170 40.216 -1.046 RESID 20 (D): H 7.950 7.950 8.578 -0.628 RESID 21 (Y): N 120.490 120.490 120.895 -0.405 RESID 21 (Y): HA 4.460 4.460 4.048 0.412 RESID 21 (Y): C 175.870 175.870 176.918 -1.048 RESID 21 (Y): CA 59.130 59.130 62.038 -2.909 RESID 21 (Y): CB 40.110 40.110 38.460 1.650 RESID 21 (Y): H 7.860 7.860 7.762 0.098 RESID 22 (E): N 119.820 119.820 116.194 3.626 RESID 22 (E): HA 3.980 3.980 3.839 0.141 RESID 22 (E): C 176.530 176.530 178.759 -2.229 RESID 22 (E): CA 57.240 57.240 59.069 -1.829 RESID 22 (E): CB 30.940 30.940 29.398 1.542 RESID 22 (E): H 8.060 8.060 8.126 -0.066 RESID 23 (T): N 113.570 113.570 112.809 0.761 RESID 23 (T): HA 4.350 4.350 4.064 0.286 RESID 23 (T): C 175.290 175.290 176.285 -0.995 RESID 23 (T): CA 63.220 63.220 65.468 -2.248 RESID 23 (T): CB 69.060 69.060 68.815 0.245 RESID 23 (T): H 7.880 7.880 7.482 0.398 RESID 24 (V): N 120.180 120.180 121.816 -1.636 RESID 24 (V): HA 4.070 4.070 3.585 0.485 RESID 24 (V): C 176.430 176.430 177.563 -1.133 RESID 24 (V): CA 63.870 63.870 65.949 -2.079 RESID 24 (V): CB 32.110 32.110 30.838 1.272 RESID 24 (V): H 7.840 7.840 8.357 -0.517 RESID 25 (R): N 120.980 120.980 119.414 1.566 RESID 25 (R): HA 4.340 4.340 3.997 0.343 RESID 25 (R): C 176.490 176.490 177.593 -1.103 RESID 25 (R): CA 57.390 57.390 59.021 -1.631 RESID 25 (R): CB 30.460 30.460 30.017 0.443 RESID 25 (R): H 8.070 8.070 7.402 0.668 RESID 26 (N): N 117.950 117.950 116.271 1.679 RESID 26 (N): HA 4.120 4.120 4.819 -0.699 RESID 26 (N): C 176.180 176.180 176.967 -0.787 RESID 26 (N): CA 54.040 54.040 53.987 0.053 RESID 26 (N): CB 38.720 38.720 38.696 0.024 RESID 26 (N): H 8.180 8.180 7.786 0.394 RESID 27 (G): N 108.190 108.190 109.289 -1.099 RESID 27 (G): C 174.840 174.840 175.545 -0.705 RESID 27 (G): CA 47.020 47.020 47.282 -0.262 RESID 27 (G): H 8.340 8.340 8.696 -0.356 RESID 28 (G): N 107.970 107.970 109.433 -1.463 RESID 28 (G): C 175.030 175.030 175.731 -0.701 RESID 28 (G): CA 47.330 47.330 46.967 0.363 RESID 28 (G): H 8.390 8.390 8.009 0.381 RESID 29 (L): N 120.290 120.290 122.775 -2.485 RESID 29 (L): HA 4.160 4.160 4.114 0.045 RESID 29 (L): C 178.420 178.420 178.535 -0.115 RESID 29 (L): CA 57.890 57.890 57.139 0.751 RESID 29 (L): CB 41.610 41.610 42.094 -0.484 RESID 29 (L): H 7.960 7.960 7.760 0.200 RESID 30 (I): N 117.620 117.620 119.116 -1.496 RESID 30 (I): HA 3.770 3.770 3.600 0.170 RESID 30 (I): C 177.220 177.220 177.966 -0.746 RESID 30 (I): CA 65.040 65.040 65.407 -0.367 RESID 30 (I): CB 37.170 37.170 37.852 -0.683 RESID 30 (I): H 7.820 7.820 7.581 0.239 RESID 31 (F): N 118.210 118.210 120.660 -2.450 RESID 31 (F): HA 4.270 4.270 4.023 0.247 RESID 31 (F): C 176.770 176.770 176.836 -0.066 RESID 31 (F): CA 61.430 61.430 61.659 -0.229 RESID 31 (F): CB 38.930 38.930 39.048 -0.118 RESID 31 (F): H 8.000 8.000 8.143 -0.143 RESID 32 (A): N 119.920 119.920 121.219 -1.299 RESID 32 (A): HA 3.960 3.960 3.902 0.058 RESID 32 (A): C 178.780 178.780 179.594 -0.814 RESID 32 (A): CA 55.460 55.460 55.347 0.113 RESID 32 (A): CB 18.340 18.340 17.926 0.414 RESID 32 (A): H 8.300 8.300 8.584 -0.284 RESID 33 (G): N 103.760 103.760 107.127 -3.367 RESID 33 (G): C 174.770 174.770 175.830 -1.060 RESID 33 (G): CA 47.590 47.590 46.950 0.640 RESID 33 (G): H 8.460 8.460 7.873 0.587 RESID 34 (L): N 120.970 120.970 122.612 -1.642 RESID 34 (L): HA 4.110 4.110 4.076 0.034 RESID 34 (L): C 177.970 177.970 178.215 -0.245 RESID 34 (L): CA 57.820 57.820 57.029 0.791 RESID 34 (L): CB 42.120 42.120 41.443 0.677 RESID 34 (L): H 8.380 8.380 7.366 1.014 RESID 35 (A): N 120.350 120.350 122.218 -1.868 RESID 35 (A): HA 3.830 3.830 3.783 0.047 RESID 35 (A): C 178.710 178.710 179.406 -0.696 RESID 35 (A): CA 55.580 55.580 54.887 0.693 RESID 35 (A): CB 17.620 17.620 17.744 -0.124 RESID 35 (A): H 8.450 8.450 7.829 0.621 RESID 36 (F): N 116.680 116.680 119.356 -2.676 RESID 36 (F): HA 4.170 4.170 4.086 0.084 RESID 36 (F): C 174.170 174.170 177.323 -3.153 RESID 36 (F): CA 61.470 61.470 61.384 0.086 RESID 36 (F): CB 39.490 39.490 39.295 0.195 RESID 36 (F): H 8.280 8.280 8.280 0.000 RESID 37 (I): N 117.950 117.950 119.010 -1.060 RESID 37 (I): HA 3.600 3.600 3.425 0.175 RESID 37 (I): C 177.470 177.470 177.698 -0.228 RESID 37 (I): CA 64.910 64.910 65.471 -0.561 RESID 37 (I): H 8.180 8.180 7.671 0.509 RESID 38 (V): N 119.230 119.230 118.893 0.337 RESID 38 (V): HA 3.510 3.510 3.490 0.020 RESID 38 (V): C 177.870 177.870 177.948 -0.078 RESID 38 (V): CA 67.650 67.650 66.856 0.794 RESID 38 (V): H 8.590 8.590 7.529 1.061 RESID 39 (G): N 106.730 106.730 107.295 -0.565 RESID 39 (G): C 174.730 174.730 175.648 -0.918 RESID 39 (G): CA 48.110 48.110 46.946 1.164 RESID 39 (G): H 8.700 8.700 7.408 1.292 RESID 40 (L): N 121.450 121.450 122.746 -1.296 RESID 40 (L): HA 4.000 4.000 3.892 0.108 RESID 40 (L): C 178.720 178.720 178.329 0.391 RESID 40 (L): CA 58.410 58.410 57.202 1.208 RESID 40 (L): CB 41.320 41.320 41.731 -0.411 RESID 40 (L): H 8.460 8.460 7.083 1.377 RESID 41 (L): N 118.700 118.700 118.586 0.114 RESID 41 (L): HA 4.070 4.070 3.889 0.181 RESID 41 (L): C 180.010 180.010 179.232 0.778 RESID 41 (L): CA 58.530 58.530 57.895 0.635 RESID 41 (L): CB 41.340 41.340 41.434 -0.093 RESID 41 (L): H 8.400 8.400 7.251 1.149 RESID 42 (I): N 120.890 120.890 117.904 2.986 RESID 42 (I): HA 3.640 3.640 3.673 -0.033 RESID 42 (I): C 178.570 178.570 178.199 0.371 RESID 42 (I): CA 66.120 66.120 64.634 1.486 RESID 42 (I): H 8.630 8.630 7.032 1.598 RESID 43 (L): N 121.160 121.160 120.796 0.364 RESID 43 (L): HA 3.980 3.980 3.990 -0.010 RESID 43 (L): C 179.710 179.710 178.187 1.523 RESID 43 (L): CA 58.680 58.680 57.850 0.830 RESID 43 (L): CB 42.230 42.230 41.563 0.667 RESID 43 (L): H 8.440 8.440 7.346 1.094 RESID 44 (L): N 118.620 118.620 116.897 1.723 RESID 44 (L): HA 4.110 4.110 3.906 0.204 RESID 44 (L): C 179.200 179.200 178.704 0.496 RESID 44 (L): CA 58.320 58.320 57.756 0.564 RESID 44 (L): CB 41.580 41.580 41.227 0.353 RESID 44 (L): H 9.010 9.010 7.621 1.389 RESID 45 (S): N 114.640 114.640 113.647 0.993 RESID 45 (S): HA 4.170 4.170 4.326 -0.156 RESID 45 (S): C 174.860 174.860 177.048 -2.188 RESID 45 (S): CA 62.490 62.490 61.313 1.177 RESID 45 (S): H 8.510 8.510 7.829 0.681 RESID 46 (R): N 121.410 121.410 122.247 -0.837 RESID 46 (R): HA 4.440 4.440 4.138 0.302 RESID 46 (R): C 178.870 178.870 178.383 0.487 RESID 46 (R): CA 59.310 59.310 58.813 0.497 RESID 46 (R): H 8.240 8.240 7.725 0.515 RESID 47 (R): N 118.110 118.110 118.614 -0.504 RESID 47 (R): HA 4.210 4.210 4.092 0.118 RESID 47 (R): C 178.120 178.120 178.067 0.053 RESID 47 (R): CA 58.010 58.010 58.623 -0.613 RESID 47 (R): H 8.070 8.070 7.480 0.590 RESID 48 (F): N 117.120 117.120 116.495 0.625 RESID 48 (F): HA 4.690 4.690 4.307 0.383 RESID 48 (F): C 176.740 176.740 177.369 -0.629 RESID 48 (F): CA 59.630 59.630 61.501 -1.871 RESID 48 (F): CB 38.750 38.750 38.800 -0.050 RESID 48 (F): H 8.250 8.250 7.708 0.542 RESID 49 (R): N 118.640 118.640 116.444 2.196 RESID 49 (R): HA 4.470 4.470 4.391 0.079 RESID 49 (R): C 177.080 177.080 175.751 1.329 RESID 49 (R): CA 57.400 57.400 55.860 1.540 RESID 49 (R): CB 28.850 28.850 30.115 -1.265 RESID 49 (R): H 8.130 8.130 7.867 0.263 RESID 50 (S): N 115.030 115.030 113.673 1.357 RESID 50 (S): HA 4.530 4.530 4.394 0.136 RESID 50 (S): C 175.650 175.650 175.592 0.058 RESID 50 (S): CA 59.260 59.260 58.511 0.748 RESID 50 (S): CB 63.950 63.950 64.518 -0.568 RESID 50 (S): H 8.150 8.150 7.198 0.952 RESID 51 (G): N 110.280 110.280 105.823 4.457 RESID 51 (G): C 174.880 174.880 174.262 0.618 RESID 51 (G): CA 45.870 45.870 44.778 1.092 RESID 51 (G): H 8.210 8.210 8.637 -0.427 RESID 52 (G): N 108.120 108.120 108.717 -0.597 RESID 52 (G): C 174.090 174.090 173.184 0.906 RESID 52 (G): CA 45.580 45.580 44.254 1.326 RESID 52 (G): H 8.190 8.190 7.832 0.358 RESID 53 (N): N 118.240 118.240 116.493 1.747 RESID 53 (N): HA 4.760 4.760 4.531 0.229 RESID 53 (N): C 175.160 175.160 174.833 0.327 RESID 53 (N): CA 53.660 53.660 53.434 0.226 RESID 53 (N): CB 39.170 39.170 38.175 0.994 RESID 53 (N): H 8.220 8.220 8.488 -0.268 RESID 54 (K): N 120.890 120.890 121.136 -0.246 RESID 54 (K): HA 4.370 4.370 4.121 0.249 RESID 54 (K): C 176.410 176.410 176.512 -0.102 RESID 54 (K): CA 56.420 56.420 56.973 -0.553 RESID 54 (K): CB 29.790 29.790 30.945 -1.155 RESID 54 (K): H 8.180 8.180 8.662 -0.482 RESID 55 (K): N 121.250 121.250 118.367 2.883 RESID 55 (K): HA 4.370 4.370 4.442 -0.072 RESID 55 (K): C 176.730 176.730 176.809 -0.079 RESID 55 (K): CA 56.620 56.620 56.474 0.146 RESID 55 (K): CB 33.010 33.010 32.807 0.203 RESID 55 (K): H 8.140 8.140 8.523 -0.383 RESID 56 (R): N 120.300 120.300 118.513 1.787 RESID 56 (R): HA 4.400 4.400 4.403 -0.003 RESID 56 (R): C 175.870 175.870 175.567 0.303 RESID 56 (R): CA 56.700 56.700 55.968 0.732 RESID 56 (R): CB 31.130 31.130 30.154 0.976 RESID 56 (R): H 8.110 8.110 8.586 -0.476 RESID 57 (R): N 119.150 119.150 119.163 -0.013 RESID 57 (R): HA 4.360 4.360 4.620 -0.260 RESID 57 (R): C 175.940 175.940 174.797 1.143 RESID 57 (R): CA 56.370 56.370 54.626 1.744 RESID 57 (R): CB 30.970 30.970 31.314 -0.344 RESID 57 (R): H 8.010 8.010 7.427 0.583 RESID 58 (Q): N 119.980 119.980 119.428 0.552 RESID 58 (Q): HA 4.400 4.400 4.292 0.108 RESID 58 (Q): C 175.930 175.930 176.433 -0.503 RESID 58 (Q): CA 55.810 55.810 56.476 -0.666 RESID 58 (Q): CB 29.790 29.790 29.114 0.676 RESID 58 (Q): H 8.120 8.120 8.564 -0.444 RESID 59 (I): N 121.470 121.470 117.405 4.065 RESID 59 (I): HA 4.200 4.200 4.407 -0.207 RESID 59 (I): C 175.930 175.930 174.819 1.111 RESID 59 (I): CA 61.560 61.560 61.172 0.388 RESID 59 (I): CB 38.810 38.810 38.263 0.547 RESID 59 (I): H 8.060 8.060 8.669 -0.609 RESID 60 (N): N 122.180 122.180 118.534 3.646 RESID 60 (N): HA 4.810 4.810 4.734 0.076 RESID 60 (N): C 175.090 175.090 174.381 0.709 RESID 60 (N): CA 53.460 53.460 52.075 1.385 RESID 60 (N): CB 39.260 39.260 39.843 -0.583 RESID 60 (N): H 8.410 8.410 7.559 0.851 RESID 61 (E): N 121.650 121.650 118.388 3.262 RESID 61 (E): HA 4.400 4.400 4.152 0.248 RESID 61 (E): C 175.830 175.830 176.798 -0.968 RESID 61 (E): CA 56.110 56.110 57.366 -1.256 RESID 61 (E): CB 29.750 29.750 29.808 -0.058 RESID 61 (E): H 8.360 8.360 8.828 -0.468 RESID 62 (D): N 121.230 121.230 119.299 1.931 RESID 62 (D): HA 4.680 4.680 4.476 0.204 RESID 62 (D): C 175.930 175.930 176.254 -0.324 RESID 62 (D): CA 54.100 54.100 55.774 -1.674 RESID 62 (D): CB 40.610 40.610 41.429 -0.820 RESID 62 (D): H 8.350 8.350 8.016 0.334 RESID 63 (E): N 122.180 122.180 117.490 4.690 RESID 63 (E): HA 4.690 4.690 4.790 -0.100 RESID 63 (E): CA 53.910 53.910 52.987 0.923 RESID 63 (E): H 8.140 8.140 8.145 -0.005 N HA C CA CB H RESID 3 (R): -1.910 -0.337 1.194 0.306 0.925 -0.695 RESID 4 (W): -0.854 -0.181 0.242 1.450 0.156 -0.217 RESID 5 (Y): 1.283 0.469 0.107 2.861 1.142 0.640 RESID 6 (L): 0.587 0.226 -0.378 -1.130 0.131 -0.497 RESID 7 (G): -1.248 ----- 0.280 1.162 ----- -0.577 RESID 8 (G): -2.032 ----- 0.816 0.067 ----- 0.096 RESID 9 (S): -3.743 0.036 ----- 0.416 0.043 -0.161 RESID 10 (P): ----- -0.148 0.207 1.061 -0.131 ----- RESID 11 (K): -0.637 -0.067 -0.133 -0.038 0.486 -0.484 RESID 12 (G): 0.015 ----- -0.073 0.015 ----- -0.307 RESID 13 (D): 1.607 -0.050 -0.359 0.588 -1.661 0.060 RESID 14 (V): -2.639 -0.145 0.650 0.167 -1.212 0.166 RESID 15 (D): -3.474 -0.315 ----- 0.245 ----- -0.298 RESID 16 (P): ----- -0.168 -0.888 -0.020 0.169 ----- RESID 17 (F): 0.347 0.304 -1.583 -3.563 0.361 -0.005 RESID 18 (Y): -1.075 0.329 -2.422 -3.778 0.177 -0.744 RESID 19 (Y): 4.291 0.344 -1.506 -2.384 0.255 -0.817 RESID 20 (D): 0.421 0.079 -2.589 -1.519 -1.046 -0.628 RESID 21 (Y): -0.405 0.412 -1.048 -2.909 1.650 0.098 RESID 22 (E): 3.626 0.141 -2.229 -1.829 1.542 -0.066 RESID 23 (T): 0.761 0.286 -0.995 -2.248 0.245 0.398 RESID 24 (V): -1.636 0.485 -1.133 -2.079 1.272 -0.517 RESID 25 (R): 1.566 0.343 -1.103 -1.631 0.443 0.668 RESID 26 (N): 1.679 -0.699 -0.787 0.053 0.024 0.394 RESID 27 (G): -1.099 ----- -0.705 -0.262 ----- -0.356 RESID 28 (G): -1.463 ----- -0.701 0.363 ----- 0.381 RESID 29 (L): -2.485 0.045 -0.115 0.751 -0.484 0.200 RESID 30 (I): -1.496 0.170 -0.746 -0.367 -0.683 0.239 RESID 31 (F): -2.450 0.247 -0.066 -0.229 -0.118 -0.143 RESID 32 (A): -1.299 0.058 -0.814 0.113 0.414 -0.284 RESID 33 (G): -3.367 ----- -1.060 0.640 ----- 0.587 RESID 34 (L): -1.642 0.034 -0.245 0.791 0.677 1.014 RESID 35 (A): -1.868 0.047 -0.696 0.693 -0.124 0.621 RESID 36 (F): -2.676 0.084 -3.153 0.086 0.195 0.000 RESID 37 (I): -1.060 0.175 -0.228 -0.561 ----- 0.509 RESID 38 (V): 0.337 0.020 -0.078 0.794 ----- 1.061 RESID 39 (G): -0.565 ----- -0.918 1.164 ----- 1.292 RESID 40 (L): -1.296 0.108 0.391 1.208 -0.411 1.377 RESID 41 (L): 0.114 0.181 0.778 0.635 -0.093 1.149 RESID 42 (I): 2.986 -0.033 0.371 1.486 ----- 1.598 RESID 43 (L): 0.364 -0.010 1.523 0.830 0.667 1.094 RESID 44 (L): 1.723 0.204 0.496 0.564 0.353 1.389 RESID 45 (S): 0.993 -0.156 -2.188 1.177 ----- 0.681 RESID 46 (R): -0.837 0.302 0.487 0.497 ----- 0.515 RESID 47 (R): -0.504 0.118 0.053 -0.613 ----- 0.590 RESID 48 (F): 0.625 0.383 -0.629 -1.871 -0.050 0.542 RESID 49 (R): 2.196 0.079 1.329 1.540 -1.265 0.263 RESID 50 (S): 1.357 0.136 0.058 0.748 -0.568 0.952 RESID 51 (G): 4.457 ----- 0.618 1.092 ----- -0.427 RESID 52 (G): -0.597 ----- 0.906 1.326 ----- 0.358 RESID 53 (N): 1.747 0.229 0.327 0.226 0.994 -0.268 RESID 54 (K): -0.246 0.249 -0.102 -0.553 -1.155 -0.482 RESID 55 (K): 2.883 -0.072 -0.079 0.146 0.203 -0.383 RESID 56 (R): 1.787 -0.003 0.303 0.732 0.976 -0.476 RESID 57 (R): -0.013 -0.260 1.143 1.744 -0.344 0.583 RESID 58 (Q): 0.552 0.108 -0.503 -0.666 0.676 -0.444 RESID 59 (I): 4.065 -0.207 1.111 0.388 0.547 -0.609 RESID 60 (N): 3.646 0.076 0.709 1.385 -0.583 0.851 RESID 61 (E): 3.262 0.248 -0.968 -1.256 -0.058 -0.468 RESID 62 (D): 1.931 0.204 -0.324 -1.674 -0.820 0.334 RESID 63 (E): 4.690 -0.100 ----- 0.923 ----- -0.005 DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 60 Average Difference: -0.222 +/- 2.102 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 71 Average Difference: -0.123 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 59 Average Difference: 0.310 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 62 Average Difference: 0.020 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 0.751 ppm Count: 45 Average Difference: -0.064 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 60 Average Difference: -0.177 +/- 0.615 ppm