For BMRB entry 19287: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.452 -0.435 RESID 2 (P): C 177.920 177.920 177.512 0.408 RESID 2 (P): CA 62.800 62.800 62.299 0.501 RESID 2 (P): CB 32.050 32.050 32.793 -0.743 RESID 3 (R): N 122.340 122.340 122.423 -0.083 RESID 3 (R): HA 3.786 3.786 3.986 -0.200 RESID 3 (R): C 178.950 178.950 177.751 1.199 RESID 3 (R): CA 58.410 58.410 57.962 0.448 RESID 3 (R): CB 29.220 29.220 29.448 -0.228 RESID 3 (R): H 8.550 8.550 8.796 -0.246 RESID 4 (F): N 113.010 113.010 118.201 -5.191 RESID 4 (F): HA 4.300 4.300 4.556 -0.256 RESID 4 (F): C 176.070 176.070 176.316 -0.246 RESID 4 (F): CA 58.220 58.220 58.100 0.120 RESID 4 (F): CB 37.310 37.310 38.099 -0.789 RESID 4 (F): H 7.150 7.150 7.696 -0.546 RESID 5 (C): N 118.600 118.600 117.160 1.440 RESID 5 (C): HA 4.130 4.130 4.023 0.107 RESID 5 (C): C 173.450 173.450 174.561 -1.111 RESID 5 (C): CA 57.960 57.960 60.366 -2.406 RESID 5 (C): CB 39.210 39.210 25.272 13.938 RESID 5 (C): H 7.090 7.090 7.392 -0.302 RESID 6 (E): N 110.710 110.710 117.696 -6.986 RESID 6 (E): HA 4.182 4.182 4.406 -0.224 RESID 6 (E): C 176.310 176.310 176.443 -0.133 RESID 6 (E): CA 55.510 55.510 55.270 0.240 RESID 6 (E): CB 28.160 28.160 29.623 -1.463 RESID 6 (E): H 7.300 7.300 7.472 -0.172 RESID 7 (L): N 119.090 119.090 121.084 -1.994 RESID 7 (L): HA 4.160 4.160 4.335 -0.175 RESID 7 (L): C 176.630 176.630 175.994 0.636 RESID 7 (L): CA 54.510 54.510 54.512 -0.002 RESID 7 (L): CB 42.330 42.330 42.796 -0.466 RESID 7 (L): H 7.210 7.210 7.086 0.124 RESID 8 (A): N 124.490 124.490 122.185 2.305 RESID 8 (A): HA 4.250 4.250 4.782 -0.532 RESID 8 (A): C 174.710 174.710 175.362 -0.652 RESID 8 (A): CA 50.210 50.210 48.596 1.614 RESID 8 (A): CB 16.930 16.930 19.333 -2.403 RESID 8 (A): H 8.280 8.280 8.406 -0.126 RESID 9 (P): HA 4.180 4.180 4.666 -0.486 RESID 9 (P): C 176.700 176.700 176.571 0.129 RESID 9 (P): CA 61.490 61.490 62.928 -1.438 RESID 9 (P): CB 30.360 30.360 31.537 -1.177 RESID 10 (S): N 112.100 112.100 120.904 -8.804 RESID 10 (S): HA 4.630 4.630 4.323 0.307 RESID 10 (S): C 174.190 174.190 175.067 -0.877 RESID 10 (S): CA 55.360 55.360 57.008 -1.648 RESID 10 (S): CB 64.550 64.550 62.252 2.298 RESID 10 (S): H 7.450 7.450 8.341 -0.891 RESID 11 (A): N 129.980 129.980 126.635 3.345 RESID 11 (A): HA 4.496 4.496 4.014 0.482 RESID 11 (A): C 178.510 178.510 179.028 -0.518 RESID 11 (A): CA 54.810 54.810 54.215 0.595 RESID 11 (A): CB 19.910 19.910 18.890 1.020 RESID 11 (A): H 9.210 9.210 8.273 0.937 RESID 12 (G): N 104.410 104.410 105.043 -0.633 RESID 12 (G): C 174.850 174.850 175.752 -0.902 RESID 12 (G): CA 44.450 44.450 45.520 -1.070 RESID 12 (G): H 8.190 8.190 8.589 -0.399 RESID 14 (C): HA 4.250 4.250 4.593 -0.343 RESID 14 (C): C 172.410 172.410 173.557 -1.147 RESID 14 (C): CA 59.750 59.750 58.161 1.589 RESID 14 (C): CB 39.130 39.130 30.477 8.652 RESID 15 (F): N 116.000 116.000 123.972 -7.972 RESID 15 (F): HA 4.380 4.380 4.429 -0.049 RESID 15 (F): C 174.300 174.300 174.741 -0.441 RESID 15 (F): CA 56.830 56.830 58.266 -1.436 RESID 15 (F): CB 39.440 39.440 39.085 0.355 RESID 15 (F): H 7.960 7.960 8.594 -0.634 RESID 16 (A): N 125.630 125.630 129.738 -4.108 RESID 16 (A): HA 4.320 4.320 4.596 -0.276 RESID 16 (A): C 174.300 174.300 175.468 -1.168 RESID 16 (A): CA 50.130 50.130 51.441 -1.311 RESID 16 (A): CB 19.180 19.180 21.404 -2.224 RESID 16 (A): H 7.800 7.800 7.808 -0.008 RESID 17 (F): N 116.330 116.330 122.359 -6.029 RESID 17 (F): HA 4.390 4.390 4.670 -0.280 RESID 17 (F): C 175.310 175.310 174.060 1.250 RESID 17 (F): CA 57.160 57.160 55.752 1.408 RESID 17 (F): CB 39.380 39.380 41.257 -1.877 RESID 17 (F): H 7.330 7.330 8.456 -1.126 RESID 18 (V): N 122.890 122.890 124.613 -1.723 RESID 18 (V): HA 4.475 4.475 4.714 -0.239 RESID 18 (V): C 173.590 173.590 173.364 0.226 RESID 18 (V): CA 58.900 58.900 58.729 0.171 RESID 18 (V): CB 33.900 33.900 33.858 0.042 RESID 18 (V): H 8.680 8.680 8.424 0.256 RESID 19 (P): HA 4.275 4.275 4.680 -0.405 RESID 19 (P): C 176.940 176.940 176.423 0.517 RESID 19 (P): CA 64.060 64.060 62.592 1.468 RESID 19 (P): CB 31.710 31.710 31.780 -0.070 RESID 20 (S): N 120.230 120.230 117.996 2.234 RESID 20 (S): HA 4.780 4.780 4.737 0.043 RESID 20 (S): C 170.900 170.900 172.808 -1.908 RESID 20 (S): CA 57.450 57.450 56.930 0.520 RESID 20 (S): CB 67.910 67.910 66.793 1.117 RESID 20 (S): H 8.390 8.390 7.851 0.539 RESID 21 (Y): N 118.220 118.220 119.055 -0.835 RESID 21 (Y): HA 5.600 5.600 5.123 0.477 RESID 21 (Y): C 173.770 173.770 175.425 -1.655 RESID 21 (Y): CA 57.740 57.740 58.045 -0.305 RESID 21 (Y): CB 42.660 42.660 41.399 1.261 RESID 21 (Y): H 9.020 9.020 8.948 0.072 RESID 22 (Y): N 119.260 119.260 125.533 -6.273 RESID 22 (Y): HA 5.110 5.110 4.742 0.368 RESID 22 (Y): C 172.610 172.610 174.184 -1.574 RESID 22 (Y): CA 55.380 55.380 56.373 -0.993 RESID 22 (Y): CB 41.550 41.550 42.732 -1.182 RESID 22 (Y): H 9.410 9.410 9.561 -0.151 RESID 23 (Y): N 123.200 123.200 125.639 -2.439 RESID 23 (Y): HA 4.382 4.382 5.010 -0.628 RESID 23 (Y): C 173.250 173.250 174.190 -0.940 RESID 23 (Y): CA 58.360 58.360 56.756 1.604 RESID 23 (Y): CB 39.570 39.570 40.945 -1.375 RESID 23 (Y): H 10.190 10.190 8.273 1.917 RESID 24 (N): N 126.280 126.280 127.063 -0.783 RESID 24 (N): HA 4.550 4.550 5.008 -0.458 RESID 24 (N): C 174.000 174.000 175.440 -1.440 RESID 24 (N): CA 51.360 51.360 51.960 -0.600 RESID 24 (N): CB 40.040 40.040 38.992 1.048 RESID 24 (N): H 7.890 7.890 8.625 -0.735 RESID 25 (Q): N 122.760 122.760 122.785 -0.025 RESID 25 (Q): HA 3.691 3.691 3.794 -0.103 RESID 25 (Q): C 175.670 175.670 177.080 -1.410 RESID 25 (Q): CA 57.480 57.480 58.453 -0.973 RESID 25 (Q): CB 28.120 28.120 27.992 0.128 RESID 25 (Q): H 8.440 8.440 8.385 0.055 RESID 26 (Y): N 119.190 119.190 119.400 -0.210 RESID 26 (Y): HA 4.160 4.160 4.257 -0.097 RESID 26 (Y): C 176.520 176.520 176.776 -0.256 RESID 26 (Y): CA 60.170 60.170 60.033 0.136 RESID 26 (Y): CB 36.880 36.880 38.044 -1.164 RESID 26 (Y): H 7.810 7.810 8.137 -0.327 RESID 27 (S): N 109.600 109.600 111.632 -2.032 RESID 27 (S): HA 4.330 4.330 4.598 -0.268 RESID 27 (S): C 174.830 174.830 173.729 1.101 RESID 27 (S): CA 57.490 57.490 57.306 0.184 RESID 27 (S): CB 64.640 64.640 63.966 0.674 RESID 27 (S): H 7.350 7.350 7.625 -0.275 RESID 28 (N): N 119.830 119.830 118.964 0.866 RESID 28 (N): HA 4.060 4.060 4.313 -0.253 RESID 28 (N): C 173.040 173.040 174.227 -1.187 RESID 28 (N): CA 53.830 53.830 54.799 -0.969 RESID 28 (N): CB 37.400 37.400 38.149 -0.749 RESID 28 (N): H 7.930 7.930 8.073 -0.143 RESID 29 (T): N 103.070 103.070 111.553 -8.483 RESID 29 (T): HA 4.441 4.441 4.675 -0.234 RESID 29 (T): C 172.980 172.980 172.033 0.947 RESID 29 (T): CA 58.920 58.920 61.421 -2.501 RESID 29 (T): CB 73.260 73.260 71.080 2.180 RESID 29 (T): H 6.990 6.990 7.593 -0.603 RESID 30 (C): N 118.340 118.340 118.365 -0.025 RESID 30 (C): HA 5.462 5.462 5.367 0.095 RESID 30 (C): C 173.320 173.320 173.645 -0.325 RESID 30 (C): CA 57.750 57.750 57.429 0.321 RESID 30 (C): CB 50.680 50.680 31.770 18.910 RESID 30 (C): H 8.954 8.954 8.599 0.355 RESID 31 (H): N 118.930 118.930 120.034 -1.104 RESID 31 (H): HA 4.780 4.780 5.034 -0.254 RESID 31 (H): C 172.790 172.790 173.844 -1.054 RESID 31 (H): CA 53.530 53.530 55.335 -1.805 RESID 31 (H): CB 33.040 33.040 33.303 -0.263 RESID 31 (H): H 9.010 9.010 9.403 -0.393 RESID 32 (S): N 117.600 117.600 120.665 -3.065 RESID 32 (S): HA 4.700 4.700 4.266 0.434 RESID 32 (S): C 174.930 174.930 173.809 1.121 RESID 32 (S): CA 57.980 57.980 59.289 -1.309 RESID 32 (S): CB 64.440 64.440 63.039 1.401 RESID 32 (S): H 8.740 8.740 8.261 0.479 RESID 33 (F): N 120.690 120.690 121.093 -0.403 RESID 33 (F): HA 4.790 4.790 5.046 -0.256 RESID 33 (F): C 171.810 171.810 173.651 -1.841 RESID 33 (F): CA 56.200 56.200 56.227 -0.027 RESID 33 (F): CB 40.230 40.230 41.744 -1.514 RESID 33 (F): H 8.830 8.830 8.979 -0.149 RESID 34 (T): N 116.650 116.650 111.782 4.868 RESID 34 (T): HA 3.965 3.965 4.227 -0.262 RESID 34 (T): C 172.600 172.600 172.531 0.069 RESID 34 (T): CA 61.980 61.980 60.518 1.462 RESID 34 (T): CB 68.530 68.530 69.771 -1.241 RESID 34 (T): H 8.400 8.400 8.134 0.266 RESID 35 (Y): N 127.790 127.790 126.470 1.320 RESID 35 (Y): HA 4.500 4.500 4.764 -0.264 RESID 35 (Y): C 174.200 174.200 173.473 0.727 RESID 35 (Y): CA 55.130 55.130 56.683 -1.553 RESID 35 (Y): CB 39.650 39.650 42.183 -2.533 RESID 35 (Y): H 8.010 8.010 8.336 -0.326 RESID 39 (G): N 103.730 103.730 111.852 -8.122 RESID 39 (G): C 175.700 175.700 173.625 2.075 RESID 39 (G): CA 45.370 45.370 44.638 0.732 RESID 39 (G): H 8.500 8.500 8.287 0.213 RESID 40 (G): N 110.170 110.170 109.027 1.143 RESID 40 (G): C 173.140 173.140 173.195 -0.055 RESID 40 (G): CA 44.320 44.320 44.767 -0.448 RESID 40 (G): H 8.670 8.670 7.987 0.683 RESID 41 (N): N 116.960 116.960 117.908 -0.948 RESID 41 (N): HA 4.560 4.560 4.937 -0.377 RESID 41 (N): C 173.670 173.670 175.574 -1.904 RESID 41 (N): CA 51.850 51.850 51.710 0.140 RESID 41 (N): CB 40.230 40.230 41.596 -1.366 RESID 41 (N): H 8.790 8.790 8.579 0.211 RESID 42 (A): N 113.290 113.290 122.750 -9.460 RESID 42 (A): HA 3.720 3.720 4.074 -0.354 RESID 42 (A): C 177.220 177.220 177.410 -0.190 RESID 42 (A): CA 52.810 52.810 54.571 -1.761 RESID 42 (A): CB 17.980 17.980 18.715 -0.735 RESID 42 (A): H 7.590 7.590 8.721 -1.131 RESID 43 (N): N 117.710 117.710 113.648 4.062 RESID 43 (N): HA 4.700 4.700 4.525 0.175 RESID 43 (N): C 173.660 173.660 175.278 -1.618 RESID 43 (N): CA 50.630 50.630 54.044 -3.414 RESID 43 (N): CB 34.840 34.840 37.812 -2.972 RESID 43 (N): H 7.900 7.900 8.045 -0.145 RESID 44 (R): N 120.690 120.690 121.282 -0.592 RESID 44 (R): HA 4.692 4.692 4.713 -0.021 RESID 44 (R): C 173.530 173.530 174.703 -1.173 RESID 44 (R): CA 56.660 56.660 56.421 0.239 RESID 44 (R): CB 31.450 31.450 29.672 1.778 RESID 44 (R): H 6.860 6.860 7.117 -0.257 RESID 45 (F): N 123.690 123.690 123.245 0.445 RESID 45 (F): HA 4.810 4.810 4.914 -0.104 RESID 45 (F): C 175.420 175.420 175.614 -0.194 RESID 45 (F): CA 55.670 55.670 56.739 -1.069 RESID 45 (F): CB 43.790 43.790 42.952 0.838 RESID 45 (F): H 9.340 9.340 9.135 0.205 RESID 46 (R): N 120.920 120.920 118.894 2.026 RESID 46 (R): HA 4.397 4.397 4.624 -0.227 RESID 46 (R): C 176.560 176.560 175.678 0.882 RESID 46 (R): CA 58.210 58.210 56.013 2.197 RESID 46 (R): CB 30.900 30.900 30.692 0.208 RESID 46 (R): H 9.080 9.080 8.826 0.254 RESID 47 (T): N 102.800 102.800 113.028 -10.228 RESID 47 (T): HA 4.660 4.660 4.336 0.324 RESID 47 (T): C 174.110 174.110 173.106 1.004 RESID 47 (T): CA 58.170 58.170 60.200 -2.030 RESID 47 (T): CB 72.380 72.380 70.514 1.866 RESID 47 (T): H 7.230 7.230 7.338 -0.108 RESID 48 (I): N 123.200 123.200 124.239 -1.039 RESID 48 (I): HA 2.901 2.901 3.457 -0.556 RESID 48 (I): C 176.420 176.420 175.804 0.616 RESID 48 (I): CA 64.000 64.000 63.226 0.774 RESID 48 (I): CB 37.060 37.060 37.928 -0.868 RESID 48 (I): H 8.110 8.110 7.998 0.112 RESID 49 (D): N 119.560 119.560 119.948 -0.388 RESID 49 (D): HA 4.130 4.130 4.229 -0.099 RESID 49 (D): C 177.740 177.740 178.104 -0.364 RESID 49 (D): CA 56.690 56.690 57.737 -1.047 RESID 49 (D): CB 39.970 39.970 40.615 -0.645 RESID 49 (D): H 7.700 7.700 7.710 -0.010 RESID 50 (E): N 117.720 117.720 119.410 -1.690 RESID 50 (E): HA 3.710 3.710 4.124 -0.414 RESID 50 (E): C 177.550 177.550 178.279 -0.729 RESID 50 (E): CA 58.550 58.550 59.007 -0.457 RESID 50 (E): CB 29.190 29.190 29.729 -0.539 RESID 50 (E): H 7.410 7.410 7.607 -0.197 RESID 51 (C): N 120.260 120.260 119.553 0.707 RESID 51 (C): HA 1.650 1.650 2.541 -0.891 RESID 51 (C): C 175.070 175.070 176.330 -1.260 RESID 51 (C): CA 59.120 59.120 61.763 -2.643 RESID 51 (C): CB 43.000 43.000 26.084 16.916 RESID 51 (C): H 6.760 6.760 7.640 -0.880 RESID 52 (N): N 120.160 120.160 119.397 0.763 RESID 52 (N): HA 4.090 4.090 4.403 -0.313 RESID 52 (N): C 177.820 177.820 177.603 0.217 RESID 52 (N): CA 55.060 55.060 56.036 -0.976 RESID 52 (N): CB 37.500 37.500 37.997 -0.497 RESID 52 (N): H 8.650 8.650 8.527 0.123 RESID 53 (R): N 117.000 117.000 118.382 -1.382 RESID 53 (R): HA 3.770 3.770 4.022 -0.252 RESID 53 (R): C 177.360 177.360 177.779 -0.419 RESID 53 (R): CA 58.490 58.490 58.708 -0.218 RESID 53 (R): CB 30.180 30.180 29.439 0.741 RESID 53 (R): H 7.900 7.900 7.720 0.180 RESID 54 (T): N 112.080 112.080 111.831 0.249 RESID 54 (T): HA 3.838 3.838 4.499 -0.661 RESID 54 (T): C 174.990 174.990 174.655 0.335 RESID 54 (T): CA 65.740 65.740 64.453 1.287 RESID 54 (T): CB 68.870 68.870 70.259 -1.389 RESID 54 (T): H 7.260 7.260 7.694 -0.434 RESID 55 (C): N 112.540 112.540 117.158 -4.618 RESID 55 (C): HA 4.400 4.400 4.488 -0.088 RESID 55 (C): C 172.940 172.940 174.230 -1.290 RESID 55 (C): CA 54.230 54.230 58.708 -4.478 RESID 55 (C): CB 42.930 42.930 29.109 13.821 RESID 55 (C): H 7.590 7.590 7.595 -0.005 RESID 56 (V): N 119.720 119.720 123.331 -3.611 RESID 56 (V): HA 3.631 3.631 4.126 -0.495 RESID 56 (V): C 176.710 176.710 175.910 0.800 RESID 56 (V): CA 64.540 64.540 63.239 1.301 RESID 56 (V): CB 30.970 30.970 30.953 0.017 RESID 56 (V): H 7.280 7.280 7.986 -0.706 N HA C CA CB H RESID 3 (R): -0.083 -0.200 1.199 0.448 -0.228 -0.246 RESID 4 (F): -5.191 -0.256 -0.246 0.120 -0.789 -0.546 RESID 5 (C): 1.440 0.107 -1.111 -2.406 13.938 -0.302 RESID 6 (E): -6.986 -0.224 -0.133 0.240 -1.463 -0.172 RESID 7 (L): -1.994 -0.175 0.636 -0.002 -0.466 0.124 RESID 8 (A): 2.305 -0.532 -0.652 1.614 -2.403 -0.126 RESID 9 (P): ----- -0.486 0.129 -1.438 -1.177 ----- RESID 10 (S): -8.804 0.307 -0.877 -1.648 2.298 -0.891 RESID 11 (A): 3.345 0.482 -0.518 0.595 1.020 0.937 RESID 12 (G): -0.633 ----- -0.902 -1.070 ----- -0.399 RESID 14 (C): ----- -0.343 -1.147 1.589 8.652 ----- RESID 15 (F): -7.972 -0.049 -0.441 -1.436 0.355 -0.634 RESID 16 (A): -4.108 -0.276 -1.168 -1.311 -2.224 -0.008 RESID 17 (F): -6.029 -0.280 1.250 1.408 -1.877 -1.126 RESID 18 (V): -1.723 -0.239 0.226 0.171 0.042 0.256 RESID 19 (P): ----- -0.405 0.517 1.468 -0.070 ----- RESID 20 (S): 2.234 0.043 -1.908 0.520 1.117 0.539 RESID 21 (Y): -0.835 0.477 -1.655 -0.305 1.261 0.072 RESID 22 (Y): -6.273 0.368 -1.574 -0.993 -1.182 -0.151 RESID 23 (Y): -2.439 -0.628 -0.940 1.604 -1.375 1.917 RESID 24 (N): -0.783 -0.458 -1.440 -0.600 1.048 -0.735 RESID 25 (Q): -0.025 -0.103 -1.410 -0.973 0.128 0.055 RESID 26 (Y): -0.210 -0.097 -0.256 0.136 -1.164 -0.327 RESID 27 (S): -2.032 -0.268 1.101 0.184 0.674 -0.275 RESID 28 (N): 0.866 -0.253 -1.187 -0.969 -0.749 -0.143 RESID 29 (T): -8.483 -0.234 0.947 -2.501 2.180 -0.603 RESID 30 (C): -0.025 0.095 -0.325 0.321 18.910 0.355 RESID 31 (H): -1.104 -0.254 -1.054 -1.805 -0.263 -0.393 RESID 32 (S): -3.065 0.434 1.121 -1.309 1.401 0.479 RESID 33 (F): -0.403 -0.256 -1.841 -0.027 -1.514 -0.149 RESID 34 (T): 4.868 -0.262 0.069 1.462 -1.241 0.266 RESID 35 (Y): 1.320 -0.264 0.727 -1.553 -2.533 -0.326 RESID 39 (G): -8.122 ----- 2.075 0.732 ----- 0.213 RESID 40 (G): 1.143 ----- -0.055 -0.448 ----- 0.683 RESID 41 (N): -0.948 -0.377 -1.904 0.140 -1.366 0.211 RESID 42 (A): -9.460 -0.354 -0.190 -1.761 -0.735 -1.131 RESID 43 (N): 4.062 0.175 -1.618 -3.414 -2.972 -0.145 RESID 44 (R): -0.592 -0.021 -1.173 0.239 1.778 -0.257 RESID 45 (F): 0.445 -0.104 -0.194 -1.069 0.838 0.205 RESID 46 (R): 2.026 -0.227 0.882 2.197 0.208 0.254 RESID 47 (T): -10.228 0.324 1.004 -2.030 1.866 -0.108 RESID 48 (I): -1.039 -0.556 0.616 0.774 -0.868 0.112 RESID 49 (D): -0.388 -0.099 -0.364 -1.047 -0.645 -0.010 RESID 50 (E): -1.690 -0.414 -0.729 -0.457 -0.539 -0.197 RESID 51 (C): 0.707 -0.891 -1.260 -2.643 16.916 -0.880 RESID 52 (N): 0.763 -0.313 0.217 -0.976 -0.497 0.123 RESID 53 (R): -1.382 -0.252 -0.419 -0.218 0.741 0.180 RESID 54 (T): 0.249 -0.661 0.335 1.287 -1.389 -0.434 RESID 55 (C): -4.618 -0.088 -1.290 -4.478 13.821 -0.005 RESID 56 (V): -3.611 -0.495 0.800 1.301 0.017 -0.706 DATA CS_STAT_INFO N RMS: 4.088 ppm Count: 47 Average Difference: 1.819 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 54 Average Difference: 0.145 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 51 Average Difference: 0.308 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.447 ppm Count: 51 Average Difference: 0.389 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 4.956 ppm Count: 48 Average Difference: -1.224 +/- 4.853 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 47 Average Difference: 0.095 +/- 0.533 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.341 -0.324 RESID 2 (P): C 177.920 177.920 177.197 0.723 RESID 2 (P): CA 62.800 62.800 61.968 0.832 RESID 2 (P): CB 32.050 32.050 32.443 -0.393 RESID 3 (R): N 122.340 122.340 121.591 0.749 RESID 3 (R): HA 3.786 3.786 3.947 -0.161 RESID 3 (R): C 178.950 178.950 177.898 1.052 RESID 3 (R): CA 58.410 58.410 58.167 0.243 RESID 3 (R): CB 29.220 29.220 29.521 -0.301 RESID 3 (R): H 8.550 8.550 8.641 -0.091 RESID 4 (F): N 113.010 113.010 116.601 -3.591 RESID 4 (F): HA 4.300 4.300 4.523 -0.223 RESID 4 (F): C 176.070 176.070 176.030 0.040 RESID 4 (F): CA 58.220 58.220 58.228 -0.008 RESID 4 (F): CB 37.310 37.310 37.867 -0.557 RESID 4 (F): H 7.150 7.150 7.767 -0.617 RESID 5 (C): N 118.600 118.600 116.984 1.616 RESID 5 (C): HA 4.130 4.130 4.175 -0.045 RESID 5 (C): C 173.450 173.450 174.722 -1.272 RESID 5 (C): CA 57.960 57.960 59.989 -2.029 RESID 5 (C): CB 39.210 39.210 25.788 13.422 RESID 5 (C): H 7.090 7.090 7.035 0.055 RESID 6 (E): N 110.710 110.710 117.984 -7.274 RESID 6 (E): HA 4.182 4.182 4.492 -0.310 RESID 6 (E): C 176.310 176.310 176.333 -0.023 RESID 6 (E): CA 55.510 55.510 55.209 0.301 RESID 6 (E): CB 28.160 28.160 29.243 -1.083 RESID 6 (E): H 7.300 7.300 7.522 -0.222 RESID 7 (L): N 119.090 119.090 120.970 -1.880 RESID 7 (L): HA 4.160 4.160 4.443 -0.283 RESID 7 (L): C 176.630 176.630 175.808 0.822 RESID 7 (L): CA 54.510 54.510 54.248 0.261 RESID 7 (L): CB 42.330 42.330 43.140 -0.810 RESID 7 (L): H 7.210 7.210 7.118 0.092 RESID 8 (A): N 124.490 124.490 122.008 2.482 RESID 8 (A): HA 4.250 4.250 4.839 -0.589 RESID 8 (A): C 174.710 174.710 175.256 -0.546 RESID 8 (A): CA 50.210 50.210 48.485 1.725 RESID 8 (A): CB 16.930 16.930 19.579 -2.649 RESID 8 (A): H 8.280 8.280 8.403 -0.123 RESID 9 (P): HA 4.180 4.180 4.664 -0.484 RESID 9 (P): C 176.700 176.700 176.973 -0.273 RESID 9 (P): CA 61.490 61.490 62.940 -1.450 RESID 9 (P): CB 30.360 30.360 32.174 -1.814 RESID 10 (S): N 112.100 112.100 121.913 -9.813 RESID 10 (S): HA 4.630 4.630 4.394 0.236 RESID 10 (S): C 174.190 174.190 174.960 -0.770 RESID 10 (S): CA 55.360 55.360 56.524 -1.164 RESID 10 (S): CB 64.550 64.550 62.053 2.497 RESID 10 (S): H 7.450 7.450 8.672 -1.222 RESID 11 (A): N 129.980 129.980 124.177 5.803 RESID 11 (A): HA 4.496 4.496 3.923 0.573 RESID 11 (A): C 178.510 178.510 178.265 0.245 RESID 11 (A): CA 54.810 54.810 54.107 0.703 RESID 11 (A): CB 19.910 19.910 18.816 1.094 RESID 11 (A): H 9.210 9.210 8.105 1.105 RESID 12 (G): N 104.410 104.410 103.446 0.964 RESID 12 (G): C 174.850 174.850 175.658 -0.808 RESID 12 (G): CA 44.450 44.450 45.340 -0.890 RESID 12 (G): H 8.190 8.190 8.510 -0.320 RESID 14 (C): HA 4.250 4.250 4.652 -0.402 RESID 14 (C): C 172.410 172.410 173.546 -1.136 RESID 14 (C): CA 59.750 59.750 58.238 1.512 RESID 14 (C): CB 39.130 39.130 30.718 8.412 RESID 15 (F): N 116.000 116.000 122.826 -6.826 RESID 15 (F): HA 4.380 4.380 4.613 -0.233 RESID 15 (F): C 174.300 174.300 174.675 -0.375 RESID 15 (F): CA 56.830 56.830 58.191 -1.361 RESID 15 (F): CB 39.440 39.440 39.800 -0.360 RESID 15 (F): H 7.960 7.960 8.636 -0.676 RESID 16 (A): N 125.630 125.630 131.254 -5.624 RESID 16 (A): HA 4.320 4.320 4.631 -0.311 RESID 16 (A): C 174.300 174.300 175.644 -1.344 RESID 16 (A): CA 50.130 50.130 51.446 -1.316 RESID 16 (A): CB 19.180 19.180 21.513 -2.333 RESID 16 (A): H 7.800 7.800 7.656 0.144 RESID 17 (F): N 116.330 116.330 121.963 -5.633 RESID 17 (F): HA 4.390 4.390 4.655 -0.265 RESID 17 (F): C 175.310 175.310 174.068 1.242 RESID 17 (F): CA 57.160 57.160 55.949 1.211 RESID 17 (F): CB 39.380 39.380 41.300 -1.921 RESID 17 (F): H 7.330 7.330 8.430 -1.100 RESID 18 (V): N 122.890 122.890 124.763 -1.873 RESID 18 (V): HA 4.475 4.475 4.729 -0.254 RESID 18 (V): C 173.590 173.590 173.434 0.156 RESID 18 (V): CA 58.900 58.900 58.732 0.168 RESID 18 (V): CB 33.900 33.900 33.365 0.535 RESID 18 (V): H 8.680 8.680 8.521 0.159 RESID 19 (P): HA 4.275 4.275 4.618 -0.343 RESID 19 (P): C 176.940 176.940 176.471 0.469 RESID 19 (P): CA 64.060 64.060 62.762 1.298 RESID 19 (P): CB 31.710 31.710 31.598 0.112 RESID 20 (S): N 120.230 120.230 118.635 1.595 RESID 20 (S): HA 4.780 4.780 5.007 -0.227 RESID 20 (S): C 170.900 170.900 172.905 -2.005 RESID 20 (S): CA 57.450 57.450 57.008 0.442 RESID 20 (S): CB 67.910 67.910 66.633 1.276 RESID 20 (S): H 8.390 8.390 8.133 0.257 RESID 21 (Y): N 118.220 118.220 118.848 -0.628 RESID 21 (Y): HA 5.600 5.600 5.136 0.464 RESID 21 (Y): C 173.770 173.770 175.144 -1.374 RESID 21 (Y): CA 57.740 57.740 58.266 -0.526 RESID 21 (Y): CB 42.660 42.660 41.793 0.867 RESID 21 (Y): H 9.020 9.020 8.577 0.443 RESID 22 (Y): N 119.260 119.260 124.493 -5.233 RESID 22 (Y): HA 5.110 5.110 4.575 0.535 RESID 22 (Y): C 172.610 172.610 173.868 -1.258 RESID 22 (Y): CA 55.380 55.380 56.591 -1.211 RESID 22 (Y): CB 41.550 41.550 42.588 -1.038 RESID 22 (Y): H 9.410 9.410 9.475 -0.065 RESID 23 (Y): N 123.200 123.200 124.855 -1.655 RESID 23 (Y): HA 4.382 4.382 4.914 -0.532 RESID 23 (Y): C 173.250 173.250 173.960 -0.710 RESID 23 (Y): CA 58.360 58.360 56.878 1.482 RESID 23 (Y): CB 39.570 39.570 41.031 -1.460 RESID 23 (Y): H 10.190 10.190 8.528 1.662 RESID 24 (N): N 126.280 126.280 126.847 -0.567 RESID 24 (N): HA 4.550 4.550 4.996 -0.446 RESID 24 (N): C 174.000 174.000 175.435 -1.435 RESID 24 (N): CA 51.360 51.360 51.565 -0.205 RESID 24 (N): CB 40.040 40.040 38.900 1.140 RESID 24 (N): H 7.890 7.890 8.494 -0.604 RESID 25 (Q): N 122.760 122.760 122.755 0.005 RESID 25 (Q): HA 3.691 3.691 3.791 -0.100 RESID 25 (Q): C 175.670 175.670 177.266 -1.596 RESID 25 (Q): CA 57.480 57.480 58.438 -0.958 RESID 25 (Q): CB 28.120 28.120 27.744 0.376 RESID 25 (Q): H 8.440 8.440 8.275 0.165 RESID 26 (Y): N 119.190 119.190 119.329 -0.139 RESID 26 (Y): HA 4.160 4.160 4.269 -0.109 RESID 26 (Y): C 176.520 176.520 176.769 -0.249 RESID 26 (Y): CA 60.170 60.170 59.688 0.482 RESID 26 (Y): CB 36.880 36.880 37.969 -1.089 RESID 26 (Y): H 7.810 7.810 7.827 -0.017 RESID 27 (S): N 109.600 109.600 111.145 -1.545 RESID 27 (S): HA 4.330 4.330 4.567 -0.237 RESID 27 (S): C 174.830 174.830 173.906 0.924 RESID 27 (S): CA 57.490 57.490 57.281 0.209 RESID 27 (S): CB 64.640 64.640 64.296 0.343 RESID 27 (S): H 7.350 7.350 7.758 -0.408 RESID 28 (N): N 119.830 119.830 119.252 0.578 RESID 28 (N): HA 4.060 4.060 4.328 -0.268 RESID 28 (N): C 173.040 173.040 174.358 -1.318 RESID 28 (N): CA 53.830 53.830 54.503 -0.673 RESID 28 (N): CB 37.400 37.400 38.038 -0.638 RESID 28 (N): H 7.930 7.930 7.891 0.039 RESID 29 (T): N 103.070 103.070 111.303 -8.233 RESID 29 (T): HA 4.441 4.441 4.698 -0.257 RESID 29 (T): C 172.980 172.980 172.126 0.854 RESID 29 (T): CA 58.920 58.920 61.570 -2.650 RESID 29 (T): CB 73.260 73.260 71.630 1.630 RESID 29 (T): H 6.990 6.990 7.545 -0.555 RESID 30 (C): N 118.340 118.340 119.905 -1.565 RESID 30 (C): HA 5.462 5.462 5.440 0.022 RESID 30 (C): C 173.320 173.320 173.612 -0.292 RESID 30 (C): CA 57.750 57.750 57.468 0.282 RESID 30 (C): CB 50.680 50.680 31.657 19.023 RESID 30 (C): H 8.954 8.954 8.682 0.272 RESID 31 (H): N 118.930 118.930 120.633 -1.703 RESID 31 (H): HA 4.780 4.780 5.078 -0.298 RESID 31 (H): C 172.790 172.790 173.901 -1.111 RESID 31 (H): CA 53.530 53.530 55.530 -2.000 RESID 31 (H): CB 33.040 33.040 32.869 0.171 RESID 31 (H): H 9.010 9.010 9.495 -0.485 RESID 32 (S): N 117.600 117.600 121.132 -3.532 RESID 32 (S): HA 4.700 4.700 4.330 0.370 RESID 32 (S): C 174.930 174.930 173.803 1.127 RESID 32 (S): CA 57.980 57.980 59.230 -1.250 RESID 32 (S): CB 64.440 64.440 63.464 0.976 RESID 32 (S): H 8.740 8.740 8.337 0.403 RESID 33 (F): N 120.690 120.690 119.796 0.894 RESID 33 (F): HA 4.790 4.790 4.993 -0.203 RESID 33 (F): C 171.810 171.810 173.536 -1.726 RESID 33 (F): CA 56.200 56.200 56.236 -0.036 RESID 33 (F): CB 40.230 40.230 41.348 -1.118 RESID 33 (F): H 8.830 8.830 9.090 -0.260 RESID 34 (T): N 116.650 116.650 112.204 4.446 RESID 34 (T): HA 3.965 3.965 4.318 -0.353 RESID 34 (T): C 172.600 172.600 172.415 0.185 RESID 34 (T): CA 61.980 61.980 60.481 1.499 RESID 34 (T): CB 68.530 68.530 69.419 -0.889 RESID 34 (T): H 8.400 8.400 8.152 0.248 RESID 35 (Y): N 127.790 127.790 126.079 1.711 RESID 35 (Y): HA 4.500 4.500 4.729 -0.229 RESID 35 (Y): C 174.200 174.200 173.213 0.987 RESID 35 (Y): CA 55.130 55.130 56.768 -1.638 RESID 35 (Y): CB 39.650 39.650 41.931 -2.281 RESID 35 (Y): H 8.010 8.010 7.871 0.139 RESID 39 (G): N 103.730 103.730 109.795 -6.065 RESID 39 (G): C 175.700 175.700 174.092 1.608 RESID 39 (G): CA 45.370 45.370 44.897 0.473 RESID 39 (G): H 8.500 8.500 8.417 0.083 RESID 40 (G): N 110.170 110.170 112.249 -2.079 RESID 40 (G): C 173.140 173.140 173.058 0.082 RESID 40 (G): CA 44.320 44.320 44.882 -0.562 RESID 40 (G): H 8.670 8.670 8.196 0.474 RESID 41 (N): N 116.960 116.960 117.743 -0.783 RESID 41 (N): HA 4.560 4.560 4.942 -0.382 RESID 41 (N): C 173.670 173.670 175.535 -1.865 RESID 41 (N): CA 51.850 51.850 51.912 -0.062 RESID 41 (N): CB 40.230 40.230 42.069 -1.839 RESID 41 (N): H 8.790 8.790 8.719 0.071 RESID 42 (A): N 113.290 113.290 123.129 -9.839 RESID 42 (A): HA 3.720 3.720 4.148 -0.428 RESID 42 (A): C 177.220 177.220 178.259 -1.039 RESID 42 (A): CA 52.810 52.810 54.652 -1.842 RESID 42 (A): CB 17.980 17.980 18.674 -0.694 RESID 42 (A): H 7.590 7.590 8.792 -1.202 RESID 43 (N): N 117.710 117.710 115.094 2.616 RESID 43 (N): HA 4.700 4.700 4.734 -0.034 RESID 43 (N): C 173.660 173.660 175.505 -1.845 RESID 43 (N): CA 50.630 50.630 54.604 -3.974 RESID 43 (N): CB 34.840 34.840 37.770 -2.930 RESID 43 (N): H 7.900 7.900 8.122 -0.222 RESID 44 (R): N 120.690 120.690 121.811 -1.121 RESID 44 (R): HA 4.692 4.692 4.610 0.082 RESID 44 (R): C 173.530 173.530 174.798 -1.268 RESID 44 (R): CA 56.660 56.660 56.633 0.027 RESID 44 (R): CB 31.450 31.450 29.546 1.904 RESID 44 (R): H 6.860 6.860 7.382 -0.522 RESID 45 (F): N 123.690 123.690 124.867 -1.177 RESID 45 (F): HA 4.810 4.810 4.920 -0.110 RESID 45 (F): C 175.420 175.420 175.203 0.217 RESID 45 (F): CA 55.670 55.670 56.801 -1.131 RESID 45 (F): CB 43.790 43.790 42.637 1.153 RESID 45 (F): H 9.340 9.340 8.658 0.682 RESID 46 (R): N 120.920 120.920 117.129 3.791 RESID 46 (R): HA 4.397 4.397 4.685 -0.288 RESID 46 (R): C 176.560 176.560 175.394 1.166 RESID 46 (R): CA 58.210 58.210 55.473 2.737 RESID 46 (R): CB 30.900 30.900 30.743 0.157 RESID 46 (R): H 9.080 9.080 8.712 0.368 RESID 47 (T): N 102.800 102.800 112.304 -9.504 RESID 47 (T): HA 4.660 4.660 4.251 0.409 RESID 47 (T): C 174.110 174.110 173.549 0.561 RESID 47 (T): CA 58.170 58.170 60.093 -1.923 RESID 47 (T): CB 72.380 72.380 71.376 1.004 RESID 47 (T): H 7.230 7.230 7.343 -0.113 RESID 48 (I): N 123.200 123.200 125.771 -2.571 RESID 48 (I): HA 2.901 2.901 3.509 -0.608 RESID 48 (I): C 176.420 176.420 175.943 0.477 RESID 48 (I): CA 64.000 64.000 63.675 0.325 RESID 48 (I): CB 37.060 37.060 37.982 -0.922 RESID 48 (I): H 8.110 8.110 7.910 0.200 RESID 49 (D): N 119.560 119.560 119.876 -0.316 RESID 49 (D): HA 4.130 4.130 4.267 -0.137 RESID 49 (D): C 177.740 177.740 178.183 -0.443 RESID 49 (D): CA 56.690 56.690 57.886 -1.196 RESID 49 (D): CB 39.970 39.970 40.714 -0.744 RESID 49 (D): H 7.700 7.700 7.702 -0.002 RESID 50 (E): N 117.720 117.720 119.438 -1.718 RESID 50 (E): HA 3.710 3.710 4.114 -0.404 RESID 50 (E): C 177.550 177.550 178.729 -1.179 RESID 50 (E): CA 58.550 58.550 59.051 -0.501 RESID 50 (E): CB 29.190 29.190 29.725 -0.535 RESID 50 (E): H 7.410 7.410 7.760 -0.350 RESID 51 (C): N 120.260 120.260 119.542 0.718 RESID 51 (C): HA 1.650 1.650 3.974 -2.324 RESID 51 (C): C 175.070 175.070 176.285 -1.215 RESID 51 (C): CA 59.120 59.120 61.706 -2.587 RESID 51 (C): CB 43.000 43.000 26.410 16.590 RESID 51 (C): H 6.760 6.760 8.169 -1.409 RESID 52 (N): N 120.160 120.160 120.231 -0.071 RESID 52 (N): HA 4.090 4.090 4.445 -0.355 RESID 52 (N): C 177.820 177.820 177.692 0.128 RESID 52 (N): CA 55.060 55.060 56.132 -1.072 RESID 52 (N): CB 37.500 37.500 37.961 -0.461 RESID 52 (N): H 8.650 8.650 8.671 -0.021 RESID 53 (R): N 117.000 117.000 118.025 -1.025 RESID 53 (R): HA 3.770 3.770 4.087 -0.317 RESID 53 (R): C 177.360 177.360 177.949 -0.589 RESID 53 (R): CA 58.490 58.490 58.869 -0.379 RESID 53 (R): CB 30.180 30.180 29.573 0.607 RESID 53 (R): H 7.900 7.900 8.073 -0.173 RESID 54 (T): N 112.080 112.080 112.114 -0.034 RESID 54 (T): HA 3.838 3.838 4.324 -0.486 RESID 54 (T): C 174.990 174.990 174.268 0.722 RESID 54 (T): CA 65.740 65.740 65.020 0.720 RESID 54 (T): CB 68.870 68.870 69.975 -1.105 RESID 54 (T): H 7.260 7.260 7.614 -0.354 RESID 55 (C): N 112.540 112.540 117.447 -4.907 RESID 55 (C): HA 4.400 4.400 4.488 -0.088 RESID 55 (C): C 172.940 172.940 174.119 -1.179 RESID 55 (C): CA 54.230 54.230 58.607 -4.377 RESID 55 (C): CB 42.930 42.930 28.948 13.982 RESID 55 (C): H 7.590 7.590 8.074 -0.484 RESID 56 (V): N 119.720 119.720 122.869 -3.149 RESID 56 (V): HA 3.631 3.631 4.124 -0.493 RESID 56 (V): C 176.710 176.710 176.463 0.247 RESID 56 (V): CA 64.540 64.540 62.309 2.231 RESID 56 (V): CB 30.970 30.970 29.416 1.554 RESID 56 (V): H 7.280 7.280 7.991 -0.711 N HA C CA CB H RESID 3 (R): 0.749 -0.161 1.052 0.243 -0.301 -0.091 RESID 4 (F): -3.591 -0.223 0.040 -0.008 -0.557 -0.617 RESID 5 (C): 1.616 -0.045 -1.272 -2.029 13.422 0.055 RESID 6 (E): -7.274 -0.310 -0.023 0.301 -1.083 -0.222 RESID 7 (L): -1.880 -0.283 0.822 0.261 -0.810 0.092 RESID 8 (A): 2.482 -0.589 -0.546 1.725 -2.649 -0.123 RESID 9 (P): ----- -0.484 -0.273 -1.450 -1.814 ----- RESID 10 (S): -9.813 0.236 -0.770 -1.164 2.497 -1.222 RESID 11 (A): 5.803 0.573 0.245 0.703 1.094 1.105 RESID 12 (G): 0.964 ----- -0.808 -0.890 ----- -0.320 RESID 14 (C): ----- -0.402 -1.136 1.512 8.412 ----- RESID 15 (F): -6.826 -0.233 -0.375 -1.361 -0.360 -0.676 RESID 16 (A): -5.624 -0.311 -1.344 -1.316 -2.333 0.144 RESID 17 (F): -5.633 -0.265 1.242 1.211 -1.921 -1.100 RESID 18 (V): -1.873 -0.254 0.156 0.168 0.535 0.159 RESID 19 (P): ----- -0.343 0.469 1.298 0.112 ----- RESID 20 (S): 1.595 -0.227 -2.005 0.442 1.276 0.257 RESID 21 (Y): -0.628 0.464 -1.374 -0.526 0.867 0.443 RESID 22 (Y): -5.233 0.535 -1.258 -1.211 -1.038 -0.065 RESID 23 (Y): -1.655 -0.532 -0.710 1.482 -1.460 1.662 RESID 24 (N): -0.567 -0.446 -1.435 -0.205 1.140 -0.604 RESID 25 (Q): 0.005 -0.100 -1.596 -0.958 0.376 0.165 RESID 26 (Y): -0.139 -0.109 -0.249 0.482 -1.089 -0.017 RESID 27 (S): -1.545 -0.237 0.924 0.209 0.343 -0.408 RESID 28 (N): 0.578 -0.268 -1.318 -0.673 -0.638 0.039 RESID 29 (T): -8.233 -0.257 0.854 -2.650 1.630 -0.555 RESID 30 (C): -1.565 0.022 -0.292 0.282 19.023 0.272 RESID 31 (H): -1.703 -0.298 -1.111 -2.000 0.171 -0.485 RESID 32 (S): -3.532 0.370 1.127 -1.250 0.976 0.403 RESID 33 (F): 0.894 -0.203 -1.726 -0.036 -1.118 -0.260 RESID 34 (T): 4.446 -0.353 0.185 1.499 -0.889 0.248 RESID 35 (Y): 1.711 -0.229 0.987 -1.638 -2.281 0.139 RESID 39 (G): -6.065 ----- 1.608 0.473 ----- 0.083 RESID 40 (G): -2.079 ----- 0.082 -0.562 ----- 0.474 RESID 41 (N): -0.783 -0.382 -1.865 -0.062 -1.839 0.071 RESID 42 (A): -9.839 -0.428 -1.039 -1.842 -0.694 -1.202 RESID 43 (N): 2.616 -0.034 -1.845 -3.974 -2.930 -0.222 RESID 44 (R): -1.121 0.082 -1.268 0.027 1.904 -0.522 RESID 45 (F): -1.177 -0.110 0.217 -1.131 1.153 0.682 RESID 46 (R): 3.791 -0.288 1.166 2.737 0.157 0.368 RESID 47 (T): -9.504 0.409 0.561 -1.923 1.004 -0.113 RESID 48 (I): -2.571 -0.608 0.477 0.325 -0.922 0.200 RESID 49 (D): -0.316 -0.137 -0.443 -1.196 -0.744 -0.002 RESID 50 (E): -1.718 -0.404 -1.179 -0.501 -0.535 -0.350 RESID 51 (C): 0.718 -2.324 -1.215 -2.587 16.590 -1.409 RESID 52 (N): -0.071 -0.355 0.128 -1.072 -0.461 -0.021 RESID 53 (R): -1.025 -0.317 -0.589 -0.379 0.607 -0.173 RESID 54 (T): -0.034 -0.486 0.722 0.720 -1.105 -0.354 RESID 55 (C): -4.907 -0.088 -1.179 -4.377 13.982 -0.484 RESID 56 (V): -3.149 -0.493 0.247 2.231 1.554 -0.711 DATA CS_STAT_INFO N RMS: 4.038 ppm Count: 47 Average Difference: 1.781 +/- 3.663 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 54 Average Difference: 0.190 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 51 Average Difference: 0.318 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.481 ppm Count: 51 Average Difference: 0.388 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 4.910 ppm Count: 48 Average Difference: -1.226 +/- 4.805 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 47 Average Difference: 0.112 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.501 -0.484 RESID 2 (P): C 177.920 177.920 177.441 0.479 RESID 2 (P): CA 62.800 62.800 62.123 0.677 RESID 2 (P): CB 32.050 32.050 32.950 -0.901 RESID 3 (R): N 122.340 122.340 122.292 0.048 RESID 3 (R): HA 3.786 3.786 4.186 -0.400 RESID 3 (R): C 178.950 178.950 178.334 0.616 RESID 3 (R): CA 58.410 58.410 58.169 0.241 RESID 3 (R): CB 29.220 29.220 29.598 -0.378 RESID 3 (R): H 8.550 8.550 8.829 -0.279 RESID 4 (F): N 113.010 113.010 117.278 -4.268 RESID 4 (F): HA 4.300 4.300 4.531 -0.231 RESID 4 (F): C 176.070 176.070 176.563 -0.493 RESID 4 (F): CA 58.220 58.220 58.751 -0.531 RESID 4 (F): CB 37.310 37.310 38.093 -0.783 RESID 4 (F): H 7.150 7.150 8.015 -0.865 RESID 5 (C): N 118.600 118.600 117.849 0.751 RESID 5 (C): HA 4.130 4.130 4.382 -0.252 RESID 5 (C): C 173.450 173.450 174.742 -1.292 RESID 5 (C): CA 57.960 57.960 59.785 -1.825 RESID 5 (C): CB 39.210 39.210 25.545 13.665 RESID 5 (C): H 7.090 7.090 7.236 -0.146 RESID 6 (E): N 110.710 110.710 117.862 -7.152 RESID 6 (E): HA 4.182 4.182 4.442 -0.260 RESID 6 (E): C 176.310 176.310 176.243 0.067 RESID 6 (E): CA 55.510 55.510 55.188 0.322 RESID 6 (E): CB 28.160 28.160 29.542 -1.382 RESID 6 (E): H 7.300 7.300 7.686 -0.386 RESID 7 (L): N 119.090 119.090 121.341 -2.251 RESID 7 (L): HA 4.160 4.160 4.373 -0.213 RESID 7 (L): C 176.630 176.630 176.179 0.451 RESID 7 (L): CA 54.510 54.510 54.141 0.369 RESID 7 (L): CB 42.330 42.330 42.403 -0.073 RESID 7 (L): H 7.210 7.210 7.365 -0.155 RESID 8 (A): N 124.490 124.490 122.513 1.977 RESID 8 (A): HA 4.250 4.250 4.759 -0.509 RESID 8 (A): C 174.710 174.710 175.647 -0.937 RESID 8 (A): CA 50.210 50.210 48.690 1.520 RESID 8 (A): CB 16.930 16.930 19.496 -2.566 RESID 8 (A): H 8.280 8.280 8.244 0.036 RESID 9 (P): HA 4.180 4.180 4.553 -0.373 RESID 9 (P): C 176.700 176.700 176.501 0.199 RESID 9 (P): CA 61.490 61.490 62.669 -1.179 RESID 9 (P): CB 30.360 30.360 32.151 -1.791 RESID 10 (S): N 112.100 112.100 124.028 -11.928 RESID 10 (S): HA 4.630 4.630 4.390 0.240 RESID 10 (S): C 174.190 174.190 174.648 -0.458 RESID 10 (S): CA 55.360 55.360 58.043 -2.683 RESID 10 (S): CB 64.550 64.550 61.563 2.987 RESID 10 (S): H 7.450 7.450 8.704 -1.254 RESID 11 (A): N 129.980 129.980 123.916 6.064 RESID 11 (A): HA 4.496 4.496 4.104 0.392 RESID 11 (A): C 178.510 178.510 177.347 1.163 RESID 11 (A): CA 54.810 54.810 53.432 1.377 RESID 11 (A): CB 19.910 19.910 19.094 0.816 RESID 11 (A): H 9.210 9.210 7.906 1.304 RESID 12 (G): N 104.410 104.410 103.447 0.963 RESID 12 (G): C 174.850 174.850 175.424 -0.574 RESID 12 (G): CA 44.450 44.450 44.020 0.430 RESID 12 (G): H 8.190 8.190 8.030 0.160 RESID 14 (C): HA 4.250 4.250 4.625 -0.375 RESID 14 (C): C 172.410 172.410 173.465 -1.055 RESID 14 (C): CA 59.750 59.750 58.125 1.625 RESID 14 (C): CB 39.130 39.130 30.326 8.804 RESID 15 (F): N 116.000 116.000 123.855 -7.855 RESID 15 (F): HA 4.380 4.380 4.537 -0.157 RESID 15 (F): C 174.300 174.300 174.628 -0.328 RESID 15 (F): CA 56.830 56.830 58.301 -1.471 RESID 15 (F): CB 39.440 39.440 38.832 0.608 RESID 15 (F): H 7.960 7.960 8.681 -0.721 RESID 16 (A): N 125.630 125.630 130.330 -4.700 RESID 16 (A): HA 4.320 4.320 4.646 -0.326 RESID 16 (A): C 174.300 174.300 174.776 -0.476 RESID 16 (A): CA 50.130 50.130 51.918 -1.788 RESID 16 (A): CB 19.180 19.180 21.862 -2.682 RESID 16 (A): H 7.800 7.800 8.127 -0.327 RESID 17 (F): N 116.330 116.330 121.962 -5.632 RESID 17 (F): HA 4.390 4.390 4.699 -0.309 RESID 17 (F): C 175.310 175.310 174.095 1.215 RESID 17 (F): CA 57.160 57.160 55.740 1.420 RESID 17 (F): CB 39.380 39.380 40.342 -0.962 RESID 17 (F): H 7.330 7.330 8.385 -1.055 RESID 18 (V): N 122.890 122.890 124.986 -2.096 RESID 18 (V): HA 4.475 4.475 4.689 -0.214 RESID 18 (V): C 173.590 173.590 173.639 -0.049 RESID 18 (V): CA 58.900 58.900 58.700 0.201 RESID 18 (V): CB 33.900 33.900 33.902 -0.002 RESID 18 (V): H 8.680 8.680 8.278 0.402 RESID 19 (P): HA 4.275 4.275 4.671 -0.396 RESID 19 (P): C 176.940 176.940 176.315 0.625 RESID 19 (P): CA 64.060 64.060 62.664 1.396 RESID 19 (P): CB 31.710 31.710 31.491 0.219 RESID 20 (S): N 120.230 120.230 117.759 2.471 RESID 20 (S): HA 4.780 4.780 4.663 0.117 RESID 20 (S): C 170.900 170.900 173.109 -2.209 RESID 20 (S): CA 57.450 57.450 56.055 1.395 RESID 20 (S): CB 67.910 67.910 65.773 2.137 RESID 20 (S): H 8.390 8.390 7.847 0.543 RESID 21 (Y): N 118.220 118.220 119.427 -1.207 RESID 21 (Y): HA 5.600 5.600 4.905 0.695 RESID 21 (Y): C 173.770 173.770 174.558 -0.788 RESID 21 (Y): CA 57.740 57.740 57.912 -0.172 RESID 21 (Y): CB 42.660 42.660 41.992 0.668 RESID 21 (Y): H 9.020 9.020 8.387 0.633 RESID 22 (Y): N 119.260 119.260 125.583 -6.323 RESID 22 (Y): HA 5.110 5.110 4.610 0.500 RESID 22 (Y): C 172.610 172.610 174.069 -1.459 RESID 22 (Y): CA 55.380 55.380 55.861 -0.481 RESID 22 (Y): CB 41.550 41.550 42.239 -0.689 RESID 22 (Y): H 9.410 9.410 9.415 -0.005 RESID 23 (Y): N 123.200 123.200 128.605 -5.405 RESID 23 (Y): HA 4.382 4.382 4.971 -0.589 RESID 23 (Y): C 173.250 173.250 174.717 -1.467 RESID 23 (Y): CA 58.360 58.360 57.246 1.114 RESID 23 (Y): CB 39.570 39.570 39.932 -0.362 RESID 23 (Y): H 10.190 10.190 8.181 2.009 RESID 24 (N): N 126.280 126.280 128.007 -1.727 RESID 24 (N): HA 4.550 4.550 4.966 -0.416 RESID 24 (N): C 174.000 174.000 175.523 -1.523 RESID 24 (N): CA 51.360 51.360 51.424 -0.064 RESID 24 (N): CB 40.040 40.040 38.263 1.778 RESID 24 (N): H 7.890 7.890 8.656 -0.766 RESID 25 (Q): N 122.760 122.760 123.532 -0.772 RESID 25 (Q): HA 3.691 3.691 3.665 0.026 RESID 25 (Q): C 175.670 175.670 176.728 -1.058 RESID 25 (Q): CA 57.480 57.480 58.155 -0.675 RESID 25 (Q): CB 28.120 28.120 27.479 0.641 RESID 25 (Q): H 8.440 8.440 8.177 0.263 RESID 26 (Y): N 119.190 119.190 119.710 -0.520 RESID 26 (Y): HA 4.160 4.160 4.282 -0.122 RESID 26 (Y): C 176.520 176.520 176.904 -0.384 RESID 26 (Y): CA 60.170 60.170 59.849 0.321 RESID 26 (Y): CB 36.880 36.880 38.095 -1.215 RESID 26 (Y): H 7.810 7.810 7.732 0.078 RESID 27 (S): N 109.600 109.600 111.560 -1.960 RESID 27 (S): HA 4.330 4.330 4.594 -0.264 RESID 27 (S): C 174.830 174.830 174.030 0.800 RESID 27 (S): CA 57.490 57.490 57.528 -0.038 RESID 27 (S): CB 64.640 64.640 63.980 0.660 RESID 27 (S): H 7.350 7.350 7.631 -0.281 RESID 28 (N): N 119.830 119.830 119.869 -0.039 RESID 28 (N): HA 4.060 4.060 4.433 -0.373 RESID 28 (N): C 173.040 173.040 174.455 -1.415 RESID 28 (N): CA 53.830 53.830 54.618 -0.788 RESID 28 (N): CB 37.400 37.400 38.092 -0.692 RESID 28 (N): H 7.930 7.930 7.940 -0.010 RESID 29 (T): N 103.070 103.070 111.516 -8.446 RESID 29 (T): HA 4.441 4.441 4.793 -0.352 RESID 29 (T): C 172.980 172.980 172.210 0.770 RESID 29 (T): CA 58.920 58.920 61.673 -2.753 RESID 29 (T): CB 73.260 73.260 71.713 1.547 RESID 29 (T): H 6.990 6.990 7.641 -0.651 RESID 30 (C): N 118.340 118.340 119.652 -1.312 RESID 30 (C): HA 5.462 5.462 5.700 -0.238 RESID 30 (C): C 173.320 173.320 173.606 -0.286 RESID 30 (C): CA 57.750 57.750 57.094 0.656 RESID 30 (C): CB 50.680 50.680 32.110 18.570 RESID 30 (C): H 8.954 8.954 8.699 0.255 RESID 31 (H): N 118.930 118.930 119.939 -1.009 RESID 31 (H): HA 4.780 4.780 5.103 -0.323 RESID 31 (H): C 172.790 172.790 173.998 -1.208 RESID 31 (H): CA 53.530 53.530 55.592 -2.062 RESID 31 (H): CB 33.040 33.040 33.154 -0.114 RESID 31 (H): H 9.010 9.010 9.460 -0.450 RESID 32 (S): N 117.600 117.600 120.888 -3.288 RESID 32 (S): HA 4.700 4.700 4.373 0.327 RESID 32 (S): C 174.930 174.930 173.779 1.151 RESID 32 (S): CA 57.980 57.980 58.906 -0.926 RESID 32 (S): CB 64.440 64.440 63.326 1.114 RESID 32 (S): H 8.740 8.740 8.327 0.413 RESID 33 (F): N 120.690 120.690 120.771 -0.081 RESID 33 (F): HA 4.790 4.790 5.015 -0.225 RESID 33 (F): C 171.810 171.810 173.492 -1.682 RESID 33 (F): CA 56.200 56.200 55.598 0.602 RESID 33 (F): CB 40.230 40.230 41.057 -0.827 RESID 33 (F): H 8.830 8.830 8.818 0.012 RESID 34 (T): N 116.650 116.650 111.954 4.696 RESID 34 (T): HA 3.965 3.965 4.444 -0.479 RESID 34 (T): C 172.600 172.600 172.405 0.195 RESID 34 (T): CA 61.980 61.980 60.756 1.224 RESID 34 (T): CB 68.530 68.530 69.363 -0.833 RESID 34 (T): H 8.400 8.400 8.221 0.179 RESID 35 (Y): N 127.790 127.790 125.873 1.917 RESID 35 (Y): HA 4.500 4.500 4.630 -0.130 RESID 35 (Y): C 174.200 174.200 173.355 0.845 RESID 35 (Y): CA 55.130 55.130 56.975 -1.845 RESID 35 (Y): CB 39.650 39.650 41.930 -2.280 RESID 35 (Y): H 8.010 8.010 8.243 -0.233 RESID 39 (G): N 103.730 103.730 109.462 -5.732 RESID 39 (G): C 175.700 175.700 174.761 0.939 RESID 39 (G): CA 45.370 45.370 45.793 -0.423 RESID 39 (G): H 8.500 8.500 8.649 -0.149 RESID 40 (G): N 110.170 110.170 108.930 1.240 RESID 40 (G): C 173.140 173.140 172.764 0.376 RESID 40 (G): CA 44.320 44.320 44.869 -0.549 RESID 40 (G): H 8.670 8.670 7.840 0.830 RESID 41 (N): N 116.960 116.960 117.310 -0.350 RESID 41 (N): HA 4.560 4.560 4.940 -0.380 RESID 41 (N): C 173.670 173.670 175.150 -1.480 RESID 41 (N): CA 51.850 51.850 52.294 -0.444 RESID 41 (N): CB 40.230 40.230 39.934 0.295 RESID 41 (N): H 8.790 8.790 8.397 0.393 RESID 42 (A): N 113.290 113.290 122.065 -8.775 RESID 42 (A): HA 3.720 3.720 4.158 -0.438 RESID 42 (A): C 177.220 177.220 178.217 -0.997 RESID 42 (A): CA 52.810 52.810 54.581 -1.772 RESID 42 (A): CB 17.980 17.980 18.774 -0.794 RESID 42 (A): H 7.590 7.590 8.625 -1.035 RESID 43 (N): N 117.710 117.710 115.348 2.362 RESID 43 (N): HA 4.700 4.700 4.623 0.077 RESID 43 (N): C 173.660 173.660 174.054 -0.394 RESID 43 (N): CA 50.630 50.630 53.811 -3.181 RESID 43 (N): CB 34.840 34.840 38.322 -3.482 RESID 43 (N): H 7.900 7.900 8.058 -0.158 RESID 44 (R): N 120.690 120.690 119.380 1.310 RESID 44 (R): HA 4.692 4.692 4.100 0.592 RESID 44 (R): C 173.530 173.530 174.520 -0.990 RESID 44 (R): CA 56.660 56.660 55.828 0.832 RESID 44 (R): CB 31.450 31.450 29.793 1.657 RESID 44 (R): H 6.860 6.860 6.995 -0.135 RESID 45 (F): N 123.690 123.690 122.371 1.319 RESID 45 (F): HA 4.810 4.810 4.953 -0.143 RESID 45 (F): C 175.420 175.420 175.159 0.261 RESID 45 (F): CA 55.670 55.670 55.765 -0.095 RESID 45 (F): CB 43.790 43.790 41.631 2.159 RESID 45 (F): H 9.340 9.340 8.113 1.227 RESID 46 (R): N 120.920 120.920 118.498 2.422 RESID 46 (R): HA 4.397 4.397 4.663 -0.266 RESID 46 (R): C 176.560 176.560 175.751 0.809 RESID 46 (R): CA 58.210 58.210 56.072 2.138 RESID 46 (R): CB 30.900 30.900 30.709 0.191 RESID 46 (R): H 9.080 9.080 8.826 0.254 RESID 47 (T): N 102.800 102.800 112.333 -9.533 RESID 47 (T): HA 4.660 4.660 4.088 0.572 RESID 47 (T): C 174.110 174.110 173.142 0.968 RESID 47 (T): CA 58.170 58.170 60.317 -2.147 RESID 47 (T): CB 72.380 72.380 70.402 1.978 RESID 47 (T): H 7.230 7.230 7.282 -0.052 RESID 48 (I): N 123.200 123.200 124.923 -1.723 RESID 48 (I): HA 2.901 2.901 3.889 -0.988 RESID 48 (I): C 176.420 176.420 175.747 0.673 RESID 48 (I): CA 64.000 64.000 62.685 1.315 RESID 48 (I): CB 37.060 37.060 38.371 -1.311 RESID 48 (I): H 8.110 8.110 7.976 0.134 RESID 49 (D): N 119.560 119.560 120.152 -0.592 RESID 49 (D): HA 4.130 4.130 4.242 -0.112 RESID 49 (D): C 177.740 177.740 178.392 -0.652 RESID 49 (D): CA 56.690 56.690 57.633 -0.943 RESID 49 (D): CB 39.970 39.970 39.763 0.207 RESID 49 (D): H 7.700 7.700 7.681 0.019 RESID 50 (E): N 117.720 117.720 119.176 -1.456 RESID 50 (E): HA 3.710 3.710 4.210 -0.500 RESID 50 (E): C 177.550 177.550 178.721 -1.171 RESID 50 (E): CA 58.550 58.550 58.448 0.102 RESID 50 (E): CB 29.190 29.190 29.372 -0.182 RESID 50 (E): H 7.410 7.410 7.813 -0.403 RESID 51 (C): N 120.260 120.260 117.252 3.008 RESID 51 (C): HA 1.650 1.650 3.726 -2.076 RESID 51 (C): C 175.070 175.070 176.659 -1.589 RESID 51 (C): CA 59.120 59.120 60.432 -1.312 RESID 51 (C): CB 43.000 43.000 26.252 16.748 RESID 51 (C): H 6.760 6.760 7.752 -0.992 RESID 52 (N): N 120.160 120.160 121.267 -1.107 RESID 52 (N): HA 4.090 4.090 4.396 -0.306 RESID 52 (N): C 177.820 177.820 177.527 0.293 RESID 52 (N): CA 55.060 55.060 55.832 -0.772 RESID 52 (N): CB 37.500 37.500 38.246 -0.746 RESID 52 (N): H 8.650 8.650 8.491 0.159 RESID 53 (R): N 117.000 117.000 118.867 -1.867 RESID 53 (R): HA 3.770 3.770 4.032 -0.262 RESID 53 (R): C 177.360 177.360 178.143 -0.783 RESID 53 (R): CA 58.490 58.490 58.845 -0.355 RESID 53 (R): CB 30.180 30.180 29.400 0.780 RESID 53 (R): H 7.900 7.900 7.812 0.088 RESID 54 (T): N 112.080 112.080 111.833 0.247 RESID 54 (T): HA 3.838 3.838 4.345 -0.507 RESID 54 (T): C 174.990 174.990 174.538 0.452 RESID 54 (T): CA 65.740 65.740 65.038 0.702 RESID 54 (T): CB 68.870 68.870 70.018 -1.148 RESID 54 (T): H 7.260 7.260 7.852 -0.592 RESID 55 (C): N 112.540 112.540 117.043 -4.503 RESID 55 (C): HA 4.400 4.400 4.392 0.008 RESID 55 (C): C 172.940 172.940 173.796 -0.856 RESID 55 (C): CA 54.230 54.230 57.923 -3.693 RESID 55 (C): CB 42.930 42.930 28.859 14.071 RESID 55 (C): H 7.590 7.590 7.594 -0.004 RESID 56 (V): N 119.720 119.720 123.013 -3.293 RESID 56 (V): HA 3.631 3.631 4.128 -0.497 RESID 56 (V): C 176.710 176.710 175.849 0.861 RESID 56 (V): CA 64.540 64.540 62.931 1.609 RESID 56 (V): CB 30.970 30.970 30.618 0.352 RESID 56 (V): H 7.280 7.280 7.984 -0.704 N HA C CA CB H RESID 3 (R): 0.048 -0.400 0.616 0.241 -0.378 -0.279 RESID 4 (F): -4.268 -0.231 -0.493 -0.531 -0.783 -0.865 RESID 5 (C): 0.751 -0.252 -1.292 -1.825 13.665 -0.146 RESID 6 (E): -7.152 -0.260 0.067 0.322 -1.382 -0.386 RESID 7 (L): -2.251 -0.213 0.451 0.369 -0.073 -0.155 RESID 8 (A): 1.977 -0.509 -0.937 1.520 -2.566 0.036 RESID 9 (P): ----- -0.373 0.199 -1.179 -1.791 ----- RESID 10 (S): -11.928 0.240 -0.458 -2.683 2.987 -1.254 RESID 11 (A): 6.064 0.392 1.163 1.377 0.816 1.304 RESID 12 (G): 0.963 ----- -0.574 0.430 ----- 0.160 RESID 14 (C): ----- -0.375 -1.055 1.625 8.804 ----- RESID 15 (F): -7.855 -0.157 -0.328 -1.471 0.608 -0.721 RESID 16 (A): -4.700 -0.326 -0.476 -1.788 -2.682 -0.327 RESID 17 (F): -5.632 -0.309 1.215 1.420 -0.962 -1.055 RESID 18 (V): -2.096 -0.214 -0.049 0.201 -0.002 0.402 RESID 19 (P): ----- -0.396 0.625 1.396 0.219 ----- RESID 20 (S): 2.471 0.117 -2.209 1.395 2.137 0.543 RESID 21 (Y): -1.207 0.695 -0.788 -0.172 0.668 0.633 RESID 22 (Y): -6.323 0.500 -1.459 -0.481 -0.689 -0.005 RESID 23 (Y): -5.405 -0.589 -1.467 1.114 -0.362 2.009 RESID 24 (N): -1.727 -0.416 -1.523 -0.064 1.778 -0.766 RESID 25 (Q): -0.772 0.026 -1.058 -0.675 0.641 0.263 RESID 26 (Y): -0.520 -0.122 -0.384 0.321 -1.215 0.078 RESID 27 (S): -1.960 -0.264 0.800 -0.038 0.660 -0.281 RESID 28 (N): -0.039 -0.373 -1.415 -0.788 -0.692 -0.010 RESID 29 (T): -8.446 -0.352 0.770 -2.753 1.547 -0.651 RESID 30 (C): -1.312 -0.238 -0.286 0.656 18.570 0.255 RESID 31 (H): -1.009 -0.323 -1.208 -2.062 -0.114 -0.450 RESID 32 (S): -3.288 0.327 1.151 -0.926 1.114 0.413 RESID 33 (F): -0.081 -0.225 -1.682 0.602 -0.827 0.012 RESID 34 (T): 4.696 -0.479 0.195 1.224 -0.833 0.179 RESID 35 (Y): 1.917 -0.130 0.845 -1.845 -2.280 -0.233 RESID 39 (G): -5.732 ----- 0.939 -0.423 ----- -0.149 RESID 40 (G): 1.240 ----- 0.376 -0.549 ----- 0.830 RESID 41 (N): -0.350 -0.380 -1.480 -0.444 0.295 0.393 RESID 42 (A): -8.775 -0.438 -0.997 -1.772 -0.794 -1.035 RESID 43 (N): 2.362 0.077 -0.394 -3.181 -3.482 -0.158 RESID 44 (R): 1.310 0.592 -0.990 0.832 1.657 -0.135 RESID 45 (F): 1.319 -0.143 0.261 -0.095 2.159 1.227 RESID 46 (R): 2.422 -0.266 0.809 2.138 0.191 0.254 RESID 47 (T): -9.533 0.572 0.968 -2.147 1.978 -0.052 RESID 48 (I): -1.723 -0.988 0.673 1.315 -1.311 0.134 RESID 49 (D): -0.592 -0.112 -0.652 -0.943 0.207 0.019 RESID 50 (E): -1.456 -0.500 -1.171 0.102 -0.182 -0.403 RESID 51 (C): 3.008 -2.076 -1.589 -1.312 16.748 -0.992 RESID 52 (N): -1.107 -0.306 0.293 -0.772 -0.746 0.159 RESID 53 (R): -1.867 -0.262 -0.783 -0.355 0.780 0.088 RESID 54 (T): 0.247 -0.507 0.452 0.702 -1.148 -0.592 RESID 55 (C): -4.503 0.008 -0.856 -3.693 14.071 -0.004 RESID 56 (V): -3.293 -0.497 0.861 1.609 0.352 -0.704 DATA CS_STAT_INFO N RMS: 4.231 ppm Count: 47 Average Difference: 1.832 +/- 3.855 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 54 Average Difference: 0.201 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 51 Average Difference: 0.271 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 51 Average Difference: 0.262 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 4.936 ppm Count: 48 Average Difference: -1.385 +/- 4.788 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 47 Average Difference: 0.051 +/- 0.628 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.489 -0.472 RESID 2 (P): C 177.920 177.920 177.990 -0.070 RESID 2 (P): CA 62.800 62.800 62.472 0.328 RESID 2 (P): CB 32.050 32.050 32.859 -0.809 RESID 3 (R): N 122.340 122.340 122.218 0.122 RESID 3 (R): HA 3.786 3.786 4.233 -0.447 RESID 3 (R): C 178.950 178.950 175.353 3.597 RESID 3 (R): CA 58.410 58.410 57.729 0.681 RESID 3 (R): CB 29.220 29.220 28.608 0.612 RESID 3 (R): H 8.550 8.550 8.736 -0.186 RESID 4 (F): N 113.010 113.010 113.389 -0.379 RESID 4 (F): HA 4.300 4.300 4.683 -0.383 RESID 4 (F): C 176.070 176.070 176.030 0.040 RESID 4 (F): CA 58.220 58.220 57.017 1.203 RESID 4 (F): CB 37.310 37.310 38.541 -1.232 RESID 4 (F): H 7.150 7.150 7.362 -0.212 RESID 5 (C): N 118.600 118.600 119.102 -0.502 RESID 5 (C): HA 4.130 4.130 4.061 0.069 RESID 5 (C): C 173.450 173.450 174.910 -1.460 RESID 5 (C): CA 57.960 57.960 60.289 -2.329 RESID 5 (C): CB 39.210 39.210 26.031 13.179 RESID 5 (C): H 7.090 7.090 7.341 -0.251 RESID 6 (E): N 110.710 110.710 117.577 -6.867 RESID 6 (E): HA 4.182 4.182 4.383 -0.201 RESID 6 (E): C 176.310 176.310 176.186 0.124 RESID 6 (E): CA 55.510 55.510 55.221 0.288 RESID 6 (E): CB 28.160 28.160 28.977 -0.817 RESID 6 (E): H 7.300 7.300 8.081 -0.781 RESID 7 (L): N 119.090 119.090 120.756 -1.666 RESID 7 (L): HA 4.160 4.160 4.423 -0.263 RESID 7 (L): C 176.630 176.630 175.795 0.835 RESID 7 (L): CA 54.510 54.510 54.126 0.384 RESID 7 (L): CB 42.330 42.330 43.122 -0.792 RESID 7 (L): H 7.210 7.210 7.115 0.095 RESID 8 (A): N 124.490 124.490 121.635 2.855 RESID 8 (A): HA 4.250 4.250 4.758 -0.508 RESID 8 (A): C 174.710 174.710 175.119 -0.409 RESID 8 (A): CA 50.210 50.210 48.573 1.637 RESID 8 (A): CB 16.930 16.930 19.537 -2.607 RESID 8 (A): H 8.280 8.280 8.336 -0.056 RESID 9 (P): HA 4.180 4.180 4.609 -0.429 RESID 9 (P): C 176.700 176.700 176.835 -0.135 RESID 9 (P): CA 61.490 61.490 63.174 -1.684 RESID 9 (P): CB 30.360 30.360 31.834 -1.474 RESID 10 (S): N 112.100 112.100 121.516 -9.416 RESID 10 (S): HA 4.630 4.630 4.413 0.217 RESID 10 (S): C 174.190 174.190 174.945 -0.755 RESID 10 (S): CA 55.360 55.360 56.340 -0.980 RESID 10 (S): CB 64.550 64.550 62.028 2.522 RESID 10 (S): H 7.450 7.450 8.644 -1.194 RESID 11 (A): N 129.980 129.980 124.505 5.475 RESID 11 (A): HA 4.496 4.496 3.975 0.521 RESID 11 (A): C 178.510 178.510 178.144 0.366 RESID 11 (A): CA 54.810 54.810 53.686 1.124 RESID 11 (A): CB 19.910 19.910 18.945 0.965 RESID 11 (A): H 9.210 9.210 8.111 1.099 RESID 12 (G): N 104.410 104.410 104.032 0.378 RESID 12 (G): C 174.850 174.850 175.691 -0.841 RESID 12 (G): CA 44.450 44.450 45.259 -0.809 RESID 12 (G): H 8.190 8.190 8.364 -0.174 RESID 14 (C): HA 4.250 4.250 4.626 -0.376 RESID 14 (C): C 172.410 172.410 173.506 -1.096 RESID 14 (C): CA 59.750 59.750 58.282 1.468 RESID 14 (C): CB 39.130 39.130 30.697 8.433 RESID 15 (F): N 116.000 116.000 123.372 -7.372 RESID 15 (F): HA 4.380 4.380 4.785 -0.405 RESID 15 (F): C 174.300 174.300 174.074 0.226 RESID 15 (F): CA 56.830 56.830 57.290 -0.460 RESID 15 (F): CB 39.440 39.440 39.910 -0.470 RESID 15 (F): H 7.960 7.960 8.614 -0.654 RESID 16 (A): N 125.630 125.630 130.408 -4.778 RESID 16 (A): HA 4.320 4.320 4.216 0.104 RESID 16 (A): C 174.300 174.300 175.429 -1.129 RESID 16 (A): CA 50.130 50.130 51.403 -1.273 RESID 16 (A): CB 19.180 19.180 21.480 -2.300 RESID 16 (A): H 7.800 7.800 8.014 -0.214 RESID 17 (F): N 116.330 116.330 121.880 -5.550 RESID 17 (F): HA 4.390 4.390 4.765 -0.375 RESID 17 (F): C 175.310 175.310 174.240 1.070 RESID 17 (F): CA 57.160 57.160 56.297 0.863 RESID 17 (F): CB 39.380 39.380 41.119 -1.739 RESID 17 (F): H 7.330 7.330 8.324 -0.994 RESID 18 (V): N 122.890 122.890 124.644 -1.754 RESID 18 (V): HA 4.475 4.475 4.409 0.066 RESID 18 (V): C 173.590 173.590 173.154 0.436 RESID 18 (V): CA 58.900 58.900 58.263 0.638 RESID 18 (V): CB 33.900 33.900 33.410 0.490 RESID 18 (V): H 8.680 8.680 7.989 0.691 RESID 19 (P): HA 4.275 4.275 4.495 -0.220 RESID 19 (P): C 176.940 176.940 176.456 0.484 RESID 19 (P): CA 64.060 64.060 62.210 1.850 RESID 19 (P): CB 31.710 31.710 31.710 -0.000 RESID 20 (S): N 120.230 120.230 118.081 2.149 RESID 20 (S): HA 4.780 4.780 4.713 0.067 RESID 20 (S): C 170.900 170.900 172.891 -1.991 RESID 20 (S): CA 57.450 57.450 56.990 0.460 RESID 20 (S): CB 67.910 67.910 66.770 1.140 RESID 20 (S): H 8.390 8.390 8.073 0.317 RESID 21 (Y): N 118.220 118.220 118.801 -0.581 RESID 21 (Y): HA 5.600 5.600 4.846 0.754 RESID 21 (Y): C 173.770 173.770 175.057 -1.287 RESID 21 (Y): CA 57.740 57.740 57.872 -0.132 RESID 21 (Y): CB 42.660 42.660 41.803 0.857 RESID 21 (Y): H 9.020 9.020 8.773 0.247 RESID 22 (Y): N 119.260 119.260 125.462 -6.202 RESID 22 (Y): HA 5.110 5.110 4.897 0.213 RESID 22 (Y): C 172.610 172.610 174.029 -1.419 RESID 22 (Y): CA 55.380 55.380 56.842 -1.462 RESID 22 (Y): CB 41.550 41.550 41.974 -0.424 RESID 22 (Y): H 9.410 9.410 9.583 -0.173 RESID 23 (Y): N 123.200 123.200 129.015 -5.815 RESID 23 (Y): HA 4.382 4.382 4.831 -0.449 RESID 23 (Y): C 173.250 173.250 174.326 -1.076 RESID 23 (Y): CA 58.360 58.360 57.335 1.025 RESID 23 (Y): CB 39.570 39.570 39.816 -0.246 RESID 23 (Y): H 10.190 10.190 8.807 1.383 RESID 24 (N): N 126.280 126.280 127.378 -1.098 RESID 24 (N): HA 4.550 4.550 4.865 -0.315 RESID 24 (N): C 174.000 174.000 175.287 -1.287 RESID 24 (N): CA 51.360 51.360 51.944 -0.584 RESID 24 (N): CB 40.040 40.040 39.035 1.005 RESID 24 (N): H 7.890 7.890 8.765 -0.875 RESID 25 (Q): N 122.760 122.760 123.576 -0.816 RESID 25 (Q): HA 3.691 3.691 3.617 0.074 RESID 25 (Q): C 175.670 175.670 176.848 -1.178 RESID 25 (Q): CA 57.480 57.480 58.170 -0.690 RESID 25 (Q): CB 28.120 28.120 27.260 0.860 RESID 25 (Q): H 8.440 8.440 8.047 0.393 RESID 26 (Y): N 119.190 119.190 120.031 -0.841 RESID 26 (Y): HA 4.160 4.160 4.255 -0.095 RESID 26 (Y): C 176.520 176.520 177.085 -0.565 RESID 26 (Y): CA 60.170 60.170 59.931 0.239 RESID 26 (Y): CB 36.880 36.880 37.866 -0.986 RESID 26 (Y): H 7.810 7.810 7.512 0.298 RESID 27 (S): N 109.600 109.600 111.309 -1.709 RESID 27 (S): HA 4.330 4.330 4.590 -0.260 RESID 27 (S): C 174.830 174.830 174.063 0.767 RESID 27 (S): CA 57.490 57.490 57.527 -0.037 RESID 27 (S): CB 64.640 64.640 63.996 0.644 RESID 27 (S): H 7.350 7.350 7.685 -0.335 RESID 28 (N): N 119.830 119.830 119.019 0.811 RESID 28 (N): HA 4.060 4.060 4.404 -0.344 RESID 28 (N): C 173.040 173.040 174.472 -1.432 RESID 28 (N): CA 53.830 53.830 54.676 -0.846 RESID 28 (N): CB 37.400 37.400 38.268 -0.868 RESID 28 (N): H 7.930 7.930 7.981 -0.051 RESID 29 (T): N 103.070 103.070 110.889 -7.819 RESID 29 (T): HA 4.441 4.441 4.706 -0.265 RESID 29 (T): C 172.980 172.980 172.077 0.903 RESID 29 (T): CA 58.920 58.920 61.271 -2.351 RESID 29 (T): CB 73.260 73.260 70.749 2.511 RESID 29 (T): H 6.990 6.990 7.577 -0.587 RESID 30 (C): N 118.340 118.340 119.505 -1.165 RESID 30 (C): HA 5.462 5.462 5.636 -0.174 RESID 30 (C): C 173.320 173.320 173.433 -0.113 RESID 30 (C): CA 57.750 57.750 57.374 0.376 RESID 30 (C): CB 50.680 50.680 31.660 19.020 RESID 30 (C): H 8.954 8.954 8.668 0.286 RESID 31 (H): N 118.930 118.930 120.665 -1.735 RESID 31 (H): HA 4.780 4.780 5.103 -0.323 RESID 31 (H): C 172.790 172.790 173.927 -1.137 RESID 31 (H): CA 53.530 53.530 55.383 -1.853 RESID 31 (H): CB 33.040 33.040 33.329 -0.289 RESID 31 (H): H 9.010 9.010 9.599 -0.589 RESID 32 (S): N 117.600 117.600 120.712 -3.112 RESID 32 (S): HA 4.700 4.700 4.202 0.498 RESID 32 (S): C 174.930 174.930 173.631 1.299 RESID 32 (S): CA 57.980 57.980 58.644 -0.664 RESID 32 (S): CB 64.440 64.440 63.282 1.158 RESID 32 (S): H 8.740 8.740 8.267 0.473 RESID 33 (F): N 120.690 120.690 119.609 1.081 RESID 33 (F): HA 4.790 4.790 4.955 -0.166 RESID 33 (F): C 171.810 171.810 173.580 -1.770 RESID 33 (F): CA 56.200 56.200 55.808 0.392 RESID 33 (F): CB 40.230 40.230 40.931 -0.701 RESID 33 (F): H 8.830 8.830 8.945 -0.115 RESID 34 (T): N 116.650 116.650 112.088 4.562 RESID 34 (T): HA 3.965 3.965 4.154 -0.189 RESID 34 (T): C 172.600 172.600 172.717 -0.117 RESID 34 (T): CA 61.980 61.980 61.382 0.598 RESID 34 (T): CB 68.530 68.530 69.582 -1.052 RESID 34 (T): H 8.400 8.400 8.281 0.119 RESID 35 (Y): N 127.790 127.790 125.303 2.487 RESID 35 (Y): HA 4.500 4.500 4.761 -0.261 RESID 35 (Y): C 174.200 174.200 173.703 0.497 RESID 35 (Y): CA 55.130 55.130 57.073 -1.943 RESID 35 (Y): CB 39.650 39.650 42.012 -2.362 RESID 35 (Y): H 8.010 8.010 8.199 -0.189 RESID 39 (G): N 103.730 103.730 111.248 -7.518 RESID 39 (G): C 175.700 175.700 173.932 1.768 RESID 39 (G): CA 45.370 45.370 44.755 0.615 RESID 39 (G): H 8.500 8.500 8.388 0.112 RESID 40 (G): N 110.170 110.170 112.753 -2.583 RESID 40 (G): C 173.140 173.140 173.006 0.134 RESID 40 (G): CA 44.320 44.320 44.778 -0.458 RESID 40 (G): H 8.670 8.670 8.303 0.367 RESID 41 (N): N 116.960 116.960 117.468 -0.508 RESID 41 (N): HA 4.560 4.560 4.968 -0.408 RESID 41 (N): C 173.670 173.670 175.730 -2.060 RESID 41 (N): CA 51.850 51.850 52.040 -0.190 RESID 41 (N): CB 40.230 40.230 42.022 -1.792 RESID 41 (N): H 8.790 8.790 8.785 0.005 RESID 42 (A): N 113.290 113.290 123.163 -9.873 RESID 42 (A): HA 3.720 3.720 4.133 -0.413 RESID 42 (A): C 177.220 177.220 178.004 -0.784 RESID 42 (A): CA 52.810 52.810 54.699 -1.889 RESID 42 (A): CB 17.980 17.980 18.595 -0.615 RESID 42 (A): H 7.590 7.590 8.772 -1.182 RESID 43 (N): N 117.710 117.710 114.722 2.988 RESID 43 (N): HA 4.700 4.700 4.637 0.063 RESID 43 (N): C 173.660 173.660 175.318 -1.658 RESID 43 (N): CA 50.630 50.630 54.042 -3.412 RESID 43 (N): CB 34.840 34.840 37.790 -2.950 RESID 43 (N): H 7.900 7.900 8.172 -0.273 RESID 44 (R): N 120.690 120.690 121.030 -0.340 RESID 44 (R): HA 4.692 4.692 4.182 0.510 RESID 44 (R): C 173.530 173.530 174.575 -1.045 RESID 44 (R): CA 56.660 56.660 56.992 -0.333 RESID 44 (R): CB 31.450 31.450 30.347 1.103 RESID 44 (R): H 6.860 6.860 7.369 -0.509 RESID 45 (F): N 123.690 123.690 122.143 1.547 RESID 45 (F): HA 4.810 4.810 4.866 -0.056 RESID 45 (F): C 175.420 175.420 175.446 -0.026 RESID 45 (F): CA 55.670 55.670 56.828 -1.158 RESID 45 (F): CB 43.790 43.790 43.342 0.448 RESID 45 (F): H 9.340 9.340 8.139 1.201 RESID 46 (R): N 120.920 120.920 118.546 2.374 RESID 46 (R): HA 4.397 4.397 4.509 -0.112 RESID 46 (R): C 176.560 176.560 175.742 0.818 RESID 46 (R): CA 58.210 58.210 55.581 2.629 RESID 46 (R): CB 30.900 30.900 30.791 0.109 RESID 46 (R): H 9.080 9.080 8.672 0.408 RESID 47 (T): N 102.800 102.800 111.673 -8.873 RESID 47 (T): HA 4.660 4.660 3.691 0.969 RESID 47 (T): C 174.110 174.110 173.175 0.935 RESID 47 (T): CA 58.170 58.170 59.167 -0.997 RESID 47 (T): CB 72.380 72.380 71.129 1.251 RESID 47 (T): H 7.230 7.230 7.251 -0.021 RESID 48 (I): N 123.200 123.200 122.829 0.371 RESID 48 (I): HA 2.901 2.901 3.594 -0.693 RESID 48 (I): C 176.420 176.420 175.915 0.505 RESID 48 (I): CA 64.000 64.000 63.481 0.519 RESID 48 (I): CB 37.060 37.060 38.159 -1.099 RESID 48 (I): H 8.110 8.110 7.915 0.195 RESID 49 (D): N 119.560 119.560 119.806 -0.246 RESID 49 (D): HA 4.130 4.130 4.250 -0.120 RESID 49 (D): C 177.740 177.740 178.347 -0.607 RESID 49 (D): CA 56.690 56.690 57.638 -0.948 RESID 49 (D): CB 39.970 39.970 40.522 -0.552 RESID 49 (D): H 7.700 7.700 7.645 0.055 RESID 50 (E): N 117.720 117.720 119.481 -1.761 RESID 50 (E): HA 3.710 3.710 4.200 -0.490 RESID 50 (E): C 177.550 177.550 177.989 -0.439 RESID 50 (E): CA 58.550 58.550 58.545 0.005 RESID 50 (E): CB 29.190 29.190 29.630 -0.440 RESID 50 (E): H 7.410 7.410 7.596 -0.186 RESID 51 (C): N 120.260 120.260 119.380 0.880 RESID 51 (C): HA 1.650 1.650 2.855 -1.205 RESID 51 (C): C 175.070 175.070 176.300 -1.230 RESID 51 (C): CA 59.120 59.120 61.070 -1.950 RESID 51 (C): CB 43.000 43.000 25.768 17.232 RESID 51 (C): H 6.760 6.760 7.673 -0.913 RESID 52 (N): N 120.160 120.160 119.657 0.503 RESID 52 (N): HA 4.090 4.090 4.367 -0.277 RESID 52 (N): C 177.820 177.820 177.650 0.170 RESID 52 (N): CA 55.060 55.060 55.903 -0.842 RESID 52 (N): CB 37.500 37.500 37.921 -0.421 RESID 52 (N): H 8.650 8.650 8.511 0.139 RESID 53 (R): N 117.000 117.000 118.256 -1.256 RESID 53 (R): HA 3.770 3.770 4.020 -0.250 RESID 53 (R): C 177.360 177.360 177.633 -0.273 RESID 53 (R): CA 58.490 58.490 58.663 -0.173 RESID 53 (R): CB 30.180 30.180 29.347 0.833 RESID 53 (R): H 7.900 7.900 7.525 0.375 RESID 54 (T): N 112.080 112.080 112.345 -0.265 RESID 54 (T): HA 3.838 3.838 4.482 -0.644 RESID 54 (T): C 174.990 174.990 174.589 0.401 RESID 54 (T): CA 65.740 65.740 63.446 2.294 RESID 54 (T): CB 68.870 68.870 70.185 -1.315 RESID 54 (T): H 7.260 7.260 7.957 -0.697 RESID 55 (C): N 112.540 112.540 117.600 -5.060 RESID 55 (C): HA 4.400 4.400 4.417 -0.017 RESID 55 (C): C 172.940 172.940 174.415 -1.475 RESID 55 (C): CA 54.230 54.230 58.766 -4.536 RESID 55 (C): CB 42.930 42.930 29.002 13.928 RESID 55 (C): H 7.590 7.590 7.488 0.102 RESID 56 (V): N 119.720 119.720 123.745 -4.025 RESID 56 (V): HA 3.631 3.631 3.970 -0.339 RESID 56 (V): C 176.710 176.710 176.105 0.605 RESID 56 (V): CA 64.540 64.540 63.785 0.755 RESID 56 (V): CB 30.970 30.970 30.541 0.429 RESID 56 (V): H 7.280 7.280 7.604 -0.324 N HA C CA CB H RESID 3 (R): 0.122 -0.447 3.597 0.681 0.612 -0.186 RESID 4 (F): -0.379 -0.383 0.040 1.203 -1.232 -0.212 RESID 5 (C): -0.502 0.069 -1.460 -2.329 13.179 -0.251 RESID 6 (E): -6.867 -0.201 0.124 0.288 -0.817 -0.781 RESID 7 (L): -1.666 -0.263 0.835 0.384 -0.792 0.095 RESID 8 (A): 2.855 -0.508 -0.409 1.637 -2.607 -0.056 RESID 9 (P): ----- -0.429 -0.135 -1.684 -1.474 ----- RESID 10 (S): -9.416 0.217 -0.755 -0.980 2.522 -1.194 RESID 11 (A): 5.475 0.521 0.366 1.124 0.965 1.099 RESID 12 (G): 0.378 ----- -0.841 -0.809 ----- -0.174 RESID 14 (C): ----- -0.376 -1.096 1.468 8.433 ----- RESID 15 (F): -7.372 -0.405 0.226 -0.460 -0.470 -0.654 RESID 16 (A): -4.778 0.104 -1.129 -1.273 -2.300 -0.214 RESID 17 (F): -5.550 -0.375 1.070 0.863 -1.739 -0.994 RESID 18 (V): -1.754 0.066 0.436 0.638 0.490 0.691 RESID 19 (P): ----- -0.220 0.484 1.850 -0.000 ----- RESID 20 (S): 2.149 0.067 -1.991 0.460 1.140 0.317 RESID 21 (Y): -0.581 0.754 -1.287 -0.132 0.857 0.247 RESID 22 (Y): -6.202 0.213 -1.419 -1.462 -0.424 -0.173 RESID 23 (Y): -5.815 -0.449 -1.076 1.025 -0.246 1.383 RESID 24 (N): -1.098 -0.315 -1.287 -0.584 1.005 -0.875 RESID 25 (Q): -0.816 0.074 -1.178 -0.690 0.860 0.393 RESID 26 (Y): -0.841 -0.095 -0.565 0.239 -0.986 0.298 RESID 27 (S): -1.709 -0.260 0.767 -0.037 0.644 -0.335 RESID 28 (N): 0.811 -0.344 -1.432 -0.846 -0.868 -0.051 RESID 29 (T): -7.819 -0.265 0.903 -2.351 2.511 -0.587 RESID 30 (C): -1.165 -0.174 -0.113 0.376 19.020 0.286 RESID 31 (H): -1.735 -0.323 -1.137 -1.853 -0.289 -0.589 RESID 32 (S): -3.112 0.498 1.299 -0.664 1.158 0.473 RESID 33 (F): 1.081 -0.166 -1.770 0.392 -0.701 -0.115 RESID 34 (T): 4.562 -0.189 -0.117 0.598 -1.052 0.119 RESID 35 (Y): 2.487 -0.261 0.497 -1.943 -2.362 -0.189 RESID 39 (G): -7.518 ----- 1.768 0.615 ----- 0.112 RESID 40 (G): -2.583 ----- 0.134 -0.458 ----- 0.367 RESID 41 (N): -0.508 -0.408 -2.060 -0.190 -1.792 0.005 RESID 42 (A): -9.873 -0.413 -0.784 -1.889 -0.615 -1.182 RESID 43 (N): 2.988 0.063 -1.658 -3.412 -2.950 -0.273 RESID 44 (R): -0.340 0.510 -1.045 -0.333 1.103 -0.509 RESID 45 (F): 1.547 -0.056 -0.026 -1.158 0.448 1.201 RESID 46 (R): 2.374 -0.112 0.818 2.629 0.109 0.408 RESID 47 (T): -8.873 0.969 0.935 -0.997 1.251 -0.021 RESID 48 (I): 0.371 -0.693 0.505 0.519 -1.099 0.195 RESID 49 (D): -0.246 -0.120 -0.607 -0.948 -0.552 0.055 RESID 50 (E): -1.761 -0.490 -0.439 0.005 -0.440 -0.186 RESID 51 (C): 0.880 -1.205 -1.230 -1.950 17.232 -0.913 RESID 52 (N): 0.503 -0.277 0.170 -0.842 -0.421 0.139 RESID 53 (R): -1.256 -0.250 -0.273 -0.173 0.833 0.375 RESID 54 (T): -0.265 -0.644 0.401 2.294 -1.315 -0.697 RESID 55 (C): -5.060 -0.017 -1.475 -4.536 13.928 0.102 RESID 56 (V): -4.025 -0.339 0.605 0.755 0.429 -0.324 DATA CS_STAT_INFO N RMS: 4.073 ppm Count: 47 Average Difference: 1.764 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 54 Average Difference: 0.124 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 51 Average Difference: 0.253 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 51 Average Difference: 0.286 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 4.931 ppm Count: 48 Average Difference: -1.258 +/- 4.819 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 47 Average Difference: 0.072 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.377 -0.360 RESID 2 (P): C 177.920 177.920 177.558 0.362 RESID 2 (P): CA 62.800 62.800 62.124 0.676 RESID 2 (P): CB 32.050 32.050 32.384 -0.334 RESID 3 (R): N 122.340 122.340 122.641 -0.301 RESID 3 (R): HA 3.786 3.786 4.154 -0.368 RESID 3 (R): C 178.950 178.950 175.284 3.666 RESID 3 (R): CA 58.410 58.410 57.542 0.868 RESID 3 (R): CB 29.220 29.220 28.524 0.696 RESID 3 (R): H 8.550 8.550 8.625 -0.075 RESID 4 (F): N 113.010 113.010 112.754 0.256 RESID 4 (F): HA 4.300 4.300 4.668 -0.368 RESID 4 (F): C 176.070 176.070 176.623 -0.553 RESID 4 (F): CA 58.220 58.220 56.682 1.538 RESID 4 (F): CB 37.310 37.310 38.194 -0.884 RESID 4 (F): H 7.150 7.150 7.005 0.145 RESID 5 (C): N 118.600 118.600 119.844 -1.244 RESID 5 (C): HA 4.130 4.130 4.229 -0.099 RESID 5 (C): C 173.450 173.450 174.895 -1.445 RESID 5 (C): CA 57.960 57.960 60.455 -2.495 RESID 5 (C): CB 39.210 39.210 26.157 13.053 RESID 5 (C): H 7.090 7.090 7.391 -0.301 RESID 6 (E): N 110.710 110.710 117.664 -6.954 RESID 6 (E): HA 4.182 4.182 4.356 -0.174 RESID 6 (E): C 176.310 176.310 176.332 -0.022 RESID 6 (E): CA 55.510 55.510 55.415 0.095 RESID 6 (E): CB 28.160 28.160 29.023 -0.864 RESID 6 (E): H 7.300 7.300 8.008 -0.708 RESID 7 (L): N 119.090 119.090 120.931 -1.841 RESID 7 (L): HA 4.160 4.160 4.311 -0.151 RESID 7 (L): C 176.630 176.630 175.919 0.711 RESID 7 (L): CA 54.510 54.510 54.491 0.019 RESID 7 (L): CB 42.330 42.330 42.837 -0.507 RESID 7 (L): H 7.210 7.210 7.097 0.113 RESID 8 (A): N 124.490 124.490 121.746 2.744 RESID 8 (A): HA 4.250 4.250 4.756 -0.506 RESID 8 (A): C 174.710 174.710 175.176 -0.466 RESID 8 (A): CA 50.210 50.210 48.594 1.616 RESID 8 (A): CB 16.930 16.930 19.538 -2.607 RESID 8 (A): H 8.280 8.280 8.375 -0.095 RESID 9 (P): HA 4.180 4.180 4.675 -0.495 RESID 9 (P): C 176.700 176.700 176.353 0.347 RESID 9 (P): CA 61.490 61.490 62.834 -1.344 RESID 9 (P): CB 30.360 30.360 32.327 -1.967 RESID 10 (S): N 112.100 112.100 121.818 -9.718 RESID 10 (S): HA 4.630 4.630 4.418 0.212 RESID 10 (S): C 174.190 174.190 174.978 -0.788 RESID 10 (S): CA 55.360 55.360 56.574 -1.214 RESID 10 (S): CB 64.550 64.550 62.306 2.244 RESID 10 (S): H 7.450 7.450 8.553 -1.103 RESID 11 (A): N 129.980 129.980 128.153 1.827 RESID 11 (A): HA 4.496 4.496 4.347 0.149 RESID 11 (A): C 178.510 178.510 178.852 -0.342 RESID 11 (A): CA 54.810 54.810 53.513 1.297 RESID 11 (A): CB 19.910 19.910 18.883 1.027 RESID 11 (A): H 9.210 9.210 8.211 0.999 RESID 12 (G): N 104.410 104.410 105.013 -0.603 RESID 12 (G): C 174.850 174.850 175.807 -0.957 RESID 12 (G): CA 44.450 44.450 45.086 -0.636 RESID 12 (G): H 8.190 8.190 8.213 -0.022 RESID 14 (C): HA 4.250 4.250 4.608 -0.358 RESID 14 (C): C 172.410 172.410 173.783 -1.373 RESID 14 (C): CA 59.750 59.750 57.735 2.015 RESID 14 (C): CB 39.130 39.130 30.794 8.336 RESID 15 (F): N 116.000 116.000 124.325 -8.325 RESID 15 (F): HA 4.380 4.380 4.675 -0.295 RESID 15 (F): C 174.300 174.300 174.689 -0.389 RESID 15 (F): CA 56.830 56.830 57.931 -1.101 RESID 15 (F): CB 39.440 39.440 39.060 0.380 RESID 15 (F): H 7.960 7.960 8.663 -0.703 RESID 16 (A): N 125.630 125.630 131.040 -5.410 RESID 16 (A): HA 4.320 4.320 4.596 -0.276 RESID 16 (A): C 174.300 174.300 175.333 -1.033 RESID 16 (A): CA 50.130 50.130 52.077 -1.947 RESID 16 (A): CB 19.180 19.180 22.159 -2.979 RESID 16 (A): H 7.800 7.800 8.080 -0.280 RESID 17 (F): N 116.330 116.330 123.122 -6.792 RESID 17 (F): HA 4.390 4.390 4.927 -0.537 RESID 17 (F): C 175.310 175.310 173.659 1.651 RESID 17 (F): CA 57.160 57.160 55.013 2.147 RESID 17 (F): CB 39.380 39.380 40.077 -0.697 RESID 17 (F): H 7.330 7.330 8.338 -1.008 RESID 18 (V): N 122.890 122.890 125.037 -2.147 RESID 18 (V): HA 4.475 4.475 4.599 -0.124 RESID 18 (V): C 173.590 173.590 173.554 0.036 RESID 18 (V): CA 58.900 58.900 58.364 0.536 RESID 18 (V): CB 33.900 33.900 34.724 -0.824 RESID 18 (V): H 8.680 8.680 8.955 -0.275 RESID 19 (P): HA 4.275 4.275 4.850 -0.575 RESID 19 (P): C 176.940 176.940 176.382 0.558 RESID 19 (P): CA 64.060 64.060 62.676 1.384 RESID 19 (P): CB 31.710 31.710 31.469 0.241 RESID 20 (S): N 120.230 120.230 118.199 2.031 RESID 20 (S): HA 4.780 4.780 4.727 0.053 RESID 20 (S): C 170.900 170.900 173.062 -2.162 RESID 20 (S): CA 57.450 57.450 56.032 1.418 RESID 20 (S): CB 67.910 67.910 66.038 1.872 RESID 20 (S): H 8.390 8.390 8.422 -0.032 RESID 21 (Y): N 118.220 118.220 119.395 -1.175 RESID 21 (Y): HA 5.600 5.600 5.066 0.534 RESID 21 (Y): C 173.770 173.770 174.773 -1.003 RESID 21 (Y): CA 57.740 57.740 57.844 -0.104 RESID 21 (Y): CB 42.660 42.660 42.094 0.566 RESID 21 (Y): H 9.020 9.020 8.441 0.579 RESID 22 (Y): N 119.260 119.260 124.012 -4.752 RESID 22 (Y): HA 5.110 5.110 4.629 0.481 RESID 22 (Y): C 172.610 172.610 173.581 -0.971 RESID 22 (Y): CA 55.380 55.380 56.183 -0.803 RESID 22 (Y): CB 41.550 41.550 42.399 -0.849 RESID 22 (Y): H 9.410 9.410 9.506 -0.096 RESID 23 (Y): N 123.200 123.200 128.840 -5.640 RESID 23 (Y): HA 4.382 4.382 4.782 -0.400 RESID 23 (Y): C 173.250 173.250 174.634 -1.384 RESID 23 (Y): CA 58.360 58.360 57.216 1.144 RESID 23 (Y): CB 39.570 39.570 39.318 0.252 RESID 23 (Y): H 10.190 10.190 8.657 1.533 RESID 24 (N): N 126.280 126.280 127.724 -1.444 RESID 24 (N): HA 4.550 4.550 4.793 -0.243 RESID 24 (N): C 174.000 174.000 175.078 -1.078 RESID 24 (N): CA 51.360 51.360 51.624 -0.264 RESID 24 (N): CB 40.040 40.040 38.591 1.449 RESID 24 (N): H 7.890 7.890 8.560 -0.670 RESID 25 (Q): N 122.760 122.760 122.903 -0.143 RESID 25 (Q): HA 3.691 3.691 3.609 0.082 RESID 25 (Q): C 175.670 175.670 176.579 -0.909 RESID 25 (Q): CA 57.480 57.480 58.075 -0.595 RESID 25 (Q): CB 28.120 28.120 27.577 0.543 RESID 25 (Q): H 8.440 8.440 7.863 0.577 RESID 26 (Y): N 119.190 119.190 118.849 0.341 RESID 26 (Y): HA 4.160 4.160 4.321 -0.161 RESID 26 (Y): C 176.520 176.520 176.625 -0.105 RESID 26 (Y): CA 60.170 60.170 59.514 0.655 RESID 26 (Y): CB 36.880 36.880 37.587 -0.707 RESID 26 (Y): H 7.810 7.810 7.595 0.215 RESID 27 (S): N 109.600 109.600 112.367 -2.767 RESID 27 (S): HA 4.330 4.330 4.558 -0.228 RESID 27 (S): C 174.830 174.830 174.128 0.702 RESID 27 (S): CA 57.490 57.490 57.301 0.189 RESID 27 (S): CB 64.640 64.640 64.177 0.463 RESID 27 (S): H 7.350 7.350 7.469 -0.119 RESID 28 (N): N 119.830 119.830 119.433 0.397 RESID 28 (N): HA 4.060 4.060 4.351 -0.291 RESID 28 (N): C 173.040 173.040 174.390 -1.350 RESID 28 (N): CA 53.830 53.830 54.755 -0.925 RESID 28 (N): CB 37.400 37.400 38.148 -0.748 RESID 28 (N): H 7.930 7.930 7.982 -0.052 RESID 29 (T): N 103.070 103.070 111.130 -8.060 RESID 29 (T): HA 4.441 4.441 4.708 -0.267 RESID 29 (T): C 172.980 172.980 172.104 0.876 RESID 29 (T): CA 58.920 58.920 61.645 -2.725 RESID 29 (T): CB 73.260 73.260 71.372 1.888 RESID 29 (T): H 6.990 6.990 7.689 -0.699 RESID 30 (C): N 118.340 118.340 119.413 -1.073 RESID 30 (C): HA 5.462 5.462 5.427 0.035 RESID 30 (C): C 173.320 173.320 173.380 -0.060 RESID 30 (C): CA 57.750 57.750 57.359 0.391 RESID 30 (C): CB 50.680 50.680 31.790 18.890 RESID 30 (C): H 8.954 8.954 8.615 0.339 RESID 31 (H): N 118.930 118.930 120.644 -1.714 RESID 31 (H): HA 4.780 4.780 5.074 -0.294 RESID 31 (H): C 172.790 172.790 173.778 -0.988 RESID 31 (H): CA 53.530 53.530 55.448 -1.918 RESID 31 (H): CB 33.040 33.040 33.150 -0.110 RESID 31 (H): H 9.010 9.010 9.594 -0.584 RESID 32 (S): N 117.600 117.600 119.352 -1.752 RESID 32 (S): HA 4.700 4.700 4.297 0.403 RESID 32 (S): C 174.930 174.930 173.668 1.262 RESID 32 (S): CA 57.980 57.980 58.955 -0.975 RESID 32 (S): CB 64.440 64.440 63.510 0.930 RESID 32 (S): H 8.740 8.740 7.998 0.742 RESID 33 (F): N 120.690 120.690 119.347 1.343 RESID 33 (F): HA 4.790 4.790 5.023 -0.233 RESID 33 (F): C 171.810 171.810 173.694 -1.884 RESID 33 (F): CA 56.200 56.200 56.153 0.047 RESID 33 (F): CB 40.230 40.230 41.215 -0.985 RESID 33 (F): H 8.830 8.830 8.999 -0.169 RESID 34 (T): N 116.650 116.650 111.813 4.837 RESID 34 (T): HA 3.965 3.965 4.233 -0.268 RESID 34 (T): C 172.600 172.600 172.563 0.037 RESID 34 (T): CA 61.980 61.980 60.845 1.135 RESID 34 (T): CB 68.530 68.530 69.680 -1.151 RESID 34 (T): H 8.400 8.400 8.154 0.246 RESID 35 (Y): N 127.790 127.790 126.106 1.684 RESID 35 (Y): HA 4.500 4.500 4.674 -0.174 RESID 35 (Y): C 174.200 174.200 174.563 -0.363 RESID 35 (Y): CA 55.130 55.130 56.593 -1.463 RESID 35 (Y): CB 39.650 39.650 42.125 -2.475 RESID 35 (Y): H 8.010 8.010 8.569 -0.559 RESID 39 (G): N 103.730 103.730 107.986 -4.256 RESID 39 (G): C 175.700 175.700 173.349 2.351 RESID 39 (G): CA 45.370 45.370 43.507 1.863 RESID 39 (G): H 8.500 8.500 7.517 0.983 RESID 40 (G): N 110.170 110.170 106.675 3.495 RESID 40 (G): C 173.140 173.140 172.605 0.535 RESID 40 (G): CA 44.320 44.320 44.696 -0.376 RESID 40 (G): H 8.670 8.670 7.737 0.933 RESID 41 (N): N 116.960 116.960 117.851 -0.891 RESID 41 (N): HA 4.560 4.560 4.896 -0.336 RESID 41 (N): C 173.670 173.670 175.633 -1.963 RESID 41 (N): CA 51.850 51.850 51.457 0.393 RESID 41 (N): CB 40.230 40.230 40.254 -0.024 RESID 41 (N): H 8.790 8.790 8.676 0.114 RESID 42 (A): N 113.290 113.290 122.611 -9.321 RESID 42 (A): HA 3.720 3.720 4.162 -0.442 RESID 42 (A): C 177.220 177.220 178.571 -1.351 RESID 42 (A): CA 52.810 52.810 54.744 -1.934 RESID 42 (A): CB 17.980 17.980 18.598 -0.618 RESID 42 (A): H 7.590 7.590 8.730 -1.140 RESID 43 (N): N 117.710 117.710 115.732 1.978 RESID 43 (N): HA 4.700 4.700 4.643 0.057 RESID 43 (N): C 173.660 173.660 175.260 -1.600 RESID 43 (N): CA 50.630 50.630 53.857 -3.227 RESID 43 (N): CB 34.840 34.840 38.106 -3.266 RESID 43 (N): H 7.900 7.900 8.156 -0.256 RESID 44 (R): N 120.690 120.690 121.052 -0.362 RESID 44 (R): HA 4.692 4.692 4.249 0.443 RESID 44 (R): C 173.530 173.530 175.141 -1.611 RESID 44 (R): CA 56.660 56.660 56.993 -0.333 RESID 44 (R): CB 31.450 31.450 29.451 1.999 RESID 44 (R): H 6.860 6.860 7.524 -0.664 RESID 45 (F): N 123.690 123.690 125.039 -1.349 RESID 45 (F): HA 4.810 4.810 4.912 -0.102 RESID 45 (F): C 175.420 175.420 174.481 0.939 RESID 45 (F): CA 55.670 55.670 56.581 -0.911 RESID 45 (F): CB 43.790 43.790 43.192 0.598 RESID 45 (F): H 9.340 9.340 8.301 1.039 RESID 46 (R): N 120.920 120.920 117.272 3.648 RESID 46 (R): HA 4.397 4.397 4.619 -0.222 RESID 46 (R): C 176.560 176.560 175.422 1.138 RESID 46 (R): CA 58.210 58.210 55.789 2.421 RESID 46 (R): CB 30.900 30.900 30.816 0.084 RESID 46 (R): H 9.080 9.080 8.685 0.395 RESID 47 (T): N 102.800 102.800 112.187 -9.387 RESID 47 (T): HA 4.660 4.660 3.461 1.199 RESID 47 (T): C 174.110 174.110 173.451 0.659 RESID 47 (T): CA 58.170 58.170 59.692 -1.522 RESID 47 (T): CB 72.380 72.380 70.639 1.741 RESID 47 (T): H 7.230 7.230 7.364 -0.134 RESID 48 (I): N 123.200 123.200 124.330 -1.130 RESID 48 (I): HA 2.901 2.901 3.625 -0.724 RESID 48 (I): C 176.420 176.420 175.992 0.428 RESID 48 (I): CA 64.000 64.000 63.516 0.484 RESID 48 (I): CB 37.060 37.060 38.206 -1.146 RESID 48 (I): H 8.110 8.110 7.892 0.218 RESID 49 (D): N 119.560 119.560 120.079 -0.519 RESID 49 (D): HA 4.130 4.130 4.319 -0.189 RESID 49 (D): C 177.740 177.740 178.506 -0.766 RESID 49 (D): CA 56.690 56.690 57.797 -1.107 RESID 49 (D): CB 39.970 39.970 40.366 -0.396 RESID 49 (D): H 7.700 7.700 7.677 0.023 RESID 50 (E): N 117.720 117.720 119.564 -1.844 RESID 50 (E): HA 3.710 3.710 4.268 -0.558 RESID 50 (E): C 177.550 177.550 178.753 -1.203 RESID 50 (E): CA 58.550 58.550 58.650 -0.100 RESID 50 (E): CB 29.190 29.190 29.605 -0.415 RESID 50 (E): H 7.410 7.410 7.758 -0.348 RESID 51 (C): N 120.260 120.260 120.194 0.066 RESID 51 (C): HA 1.650 1.650 3.640 -1.990 RESID 51 (C): C 175.070 175.070 176.348 -1.278 RESID 51 (C): CA 59.120 59.120 61.600 -2.480 RESID 51 (C): CB 43.000 43.000 26.342 16.658 RESID 51 (C): H 6.760 6.760 7.989 -1.229 RESID 52 (N): N 120.160 120.160 119.699 0.461 RESID 52 (N): HA 4.090 4.090 4.420 -0.330 RESID 52 (N): C 177.820 177.820 177.761 0.059 RESID 52 (N): CA 55.060 55.060 56.125 -1.065 RESID 52 (N): CB 37.500 37.500 38.075 -0.575 RESID 52 (N): H 8.650 8.650 8.677 -0.027 RESID 53 (R): N 117.000 117.000 118.265 -1.265 RESID 53 (R): HA 3.770 3.770 4.096 -0.326 RESID 53 (R): C 177.360 177.360 178.039 -0.679 RESID 53 (R): CA 58.490 58.490 58.864 -0.374 RESID 53 (R): CB 30.180 30.180 29.623 0.557 RESID 53 (R): H 7.900 7.900 7.741 0.159 RESID 54 (T): N 112.080 112.080 111.973 0.107 RESID 54 (T): HA 3.838 3.838 4.367 -0.529 RESID 54 (T): C 174.990 174.990 174.194 0.796 RESID 54 (T): CA 65.740 65.740 64.733 1.007 RESID 54 (T): CB 68.870 68.870 69.959 -1.089 RESID 54 (T): H 7.260 7.260 7.850 -0.590 RESID 55 (C): N 112.540 112.540 116.647 -4.107 RESID 55 (C): HA 4.400 4.400 4.431 -0.031 RESID 55 (C): C 172.940 172.940 173.953 -1.013 RESID 55 (C): CA 54.230 54.230 58.423 -4.193 RESID 55 (C): CB 42.930 42.930 29.003 13.927 RESID 55 (C): H 7.590 7.590 7.822 -0.232 RESID 56 (V): N 119.720 119.720 123.337 -3.617 RESID 56 (V): HA 3.631 3.631 4.017 -0.386 RESID 56 (V): C 176.710 176.710 175.770 0.940 RESID 56 (V): CA 64.540 64.540 63.478 1.062 RESID 56 (V): CB 30.970 30.970 30.568 0.402 RESID 56 (V): H 7.280 7.280 7.851 -0.571 N HA C CA CB H RESID 3 (R): -0.301 -0.368 3.666 0.868 0.696 -0.075 RESID 4 (F): 0.256 -0.368 -0.553 1.538 -0.884 0.145 RESID 5 (C): -1.244 -0.099 -1.445 -2.495 13.053 -0.301 RESID 6 (E): -6.954 -0.174 -0.022 0.095 -0.864 -0.708 RESID 7 (L): -1.841 -0.151 0.711 0.019 -0.507 0.113 RESID 8 (A): 2.744 -0.506 -0.466 1.616 -2.607 -0.095 RESID 9 (P): ----- -0.495 0.347 -1.344 -1.967 ----- RESID 10 (S): -9.718 0.212 -0.788 -1.214 2.244 -1.103 RESID 11 (A): 1.827 0.149 -0.342 1.297 1.027 0.999 RESID 12 (G): -0.603 ----- -0.957 -0.636 ----- -0.022 RESID 14 (C): ----- -0.358 -1.373 2.015 8.336 ----- RESID 15 (F): -8.325 -0.295 -0.389 -1.101 0.380 -0.703 RESID 16 (A): -5.410 -0.276 -1.033 -1.947 -2.979 -0.280 RESID 17 (F): -6.792 -0.537 1.651 2.147 -0.697 -1.008 RESID 18 (V): -2.147 -0.124 0.036 0.536 -0.824 -0.275 RESID 19 (P): ----- -0.575 0.558 1.384 0.241 ----- RESID 20 (S): 2.031 0.053 -2.162 1.418 1.872 -0.032 RESID 21 (Y): -1.175 0.534 -1.003 -0.104 0.566 0.579 RESID 22 (Y): -4.752 0.481 -0.971 -0.803 -0.849 -0.096 RESID 23 (Y): -5.640 -0.400 -1.384 1.144 0.252 1.533 RESID 24 (N): -1.444 -0.243 -1.078 -0.264 1.449 -0.670 RESID 25 (Q): -0.143 0.082 -0.909 -0.595 0.543 0.577 RESID 26 (Y): 0.341 -0.161 -0.105 0.655 -0.707 0.215 RESID 27 (S): -2.767 -0.228 0.702 0.189 0.463 -0.119 RESID 28 (N): 0.397 -0.291 -1.350 -0.925 -0.748 -0.052 RESID 29 (T): -8.060 -0.267 0.876 -2.725 1.888 -0.699 RESID 30 (C): -1.073 0.035 -0.060 0.391 18.890 0.339 RESID 31 (H): -1.714 -0.294 -0.988 -1.918 -0.110 -0.584 RESID 32 (S): -1.752 0.403 1.262 -0.975 0.930 0.742 RESID 33 (F): 1.343 -0.233 -1.884 0.047 -0.985 -0.169 RESID 34 (T): 4.837 -0.268 0.037 1.135 -1.151 0.246 RESID 35 (Y): 1.684 -0.174 -0.363 -1.463 -2.475 -0.559 RESID 39 (G): -4.256 ----- 2.351 1.863 ----- 0.983 RESID 40 (G): 3.495 ----- 0.535 -0.376 ----- 0.933 RESID 41 (N): -0.891 -0.336 -1.963 0.393 -0.024 0.114 RESID 42 (A): -9.321 -0.442 -1.351 -1.934 -0.618 -1.140 RESID 43 (N): 1.978 0.057 -1.600 -3.227 -3.266 -0.256 RESID 44 (R): -0.362 0.443 -1.611 -0.333 1.999 -0.664 RESID 45 (F): -1.349 -0.102 0.939 -0.911 0.598 1.039 RESID 46 (R): 3.648 -0.222 1.138 2.421 0.084 0.395 RESID 47 (T): -9.387 1.199 0.659 -1.522 1.741 -0.134 RESID 48 (I): -1.130 -0.724 0.428 0.484 -1.146 0.218 RESID 49 (D): -0.519 -0.189 -0.766 -1.107 -0.396 0.023 RESID 50 (E): -1.844 -0.558 -1.203 -0.100 -0.415 -0.348 RESID 51 (C): 0.066 -1.990 -1.278 -2.480 16.658 -1.229 RESID 52 (N): 0.461 -0.330 0.059 -1.065 -0.575 -0.027 RESID 53 (R): -1.265 -0.326 -0.679 -0.374 0.557 0.159 RESID 54 (T): 0.107 -0.529 0.796 1.007 -1.089 -0.590 RESID 55 (C): -4.107 -0.031 -1.013 -4.193 13.927 -0.232 RESID 56 (V): -3.617 -0.386 0.940 1.062 0.402 -0.571 DATA CS_STAT_INFO N RMS: 3.969 ppm Count: 47 Average Difference: 1.802 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 54 Average Difference: 0.203 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 51 Average Difference: 0.256 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 51 Average Difference: 0.230 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 4.875 ppm Count: 48 Average Difference: -1.304 +/- 4.747 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 47 Average Difference: 0.072 +/- 0.609 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.428 -0.411 RESID 2 (P): C 177.920 177.920 177.906 0.014 RESID 2 (P): CA 62.800 62.800 62.447 0.353 RESID 2 (P): CB 32.050 32.050 32.604 -0.554 RESID 3 (R): N 122.340 122.340 121.727 0.613 RESID 3 (R): HA 3.786 3.786 4.015 -0.229 RESID 3 (R): C 178.950 178.950 175.347 3.603 RESID 3 (R): CA 58.410 58.410 57.897 0.513 RESID 3 (R): CB 29.220 29.220 28.730 0.489 RESID 3 (R): H 8.550 8.550 8.672 -0.122 RESID 4 (F): N 113.010 113.010 113.270 -0.260 RESID 4 (F): HA 4.300 4.300 4.597 -0.297 RESID 4 (F): C 176.070 176.070 176.640 -0.570 RESID 4 (F): CA 58.220 58.220 57.189 1.031 RESID 4 (F): CB 37.310 37.310 38.335 -1.025 RESID 4 (F): H 7.150 7.150 7.339 -0.189 RESID 5 (C): N 118.600 118.600 119.671 -1.071 RESID 5 (C): HA 4.130 4.130 4.086 0.044 RESID 5 (C): C 173.450 173.450 175.019 -1.569 RESID 5 (C): CA 57.960 57.960 60.707 -2.747 RESID 5 (C): CB 39.210 39.210 26.018 13.192 RESID 5 (C): H 7.090 7.090 7.298 -0.208 RESID 6 (E): N 110.710 110.710 117.879 -7.169 RESID 6 (E): HA 4.182 4.182 4.442 -0.260 RESID 6 (E): C 176.310 176.310 176.312 -0.002 RESID 6 (E): CA 55.510 55.510 55.699 -0.189 RESID 6 (E): CB 28.160 28.160 28.816 -0.656 RESID 6 (E): H 7.300 7.300 8.006 -0.706 RESID 7 (L): N 119.090 119.090 120.975 -1.885 RESID 7 (L): HA 4.160 4.160 4.281 -0.121 RESID 7 (L): C 176.630 176.630 175.986 0.644 RESID 7 (L): CA 54.510 54.510 54.026 0.484 RESID 7 (L): CB 42.330 42.330 42.667 -0.337 RESID 7 (L): H 7.210 7.210 7.143 0.067 RESID 8 (A): N 124.490 124.490 121.791 2.699 RESID 8 (A): HA 4.250 4.250 4.688 -0.438 RESID 8 (A): C 174.710 174.710 175.532 -0.822 RESID 8 (A): CA 50.210 50.210 48.791 1.419 RESID 8 (A): CB 16.930 16.930 19.749 -2.819 RESID 8 (A): H 8.280 8.280 8.221 0.059 RESID 9 (P): HA 4.180 4.180 4.610 -0.430 RESID 9 (P): C 176.700 176.700 176.712 -0.012 RESID 9 (P): CA 61.490 61.490 62.840 -1.349 RESID 9 (P): CB 30.360 30.360 32.451 -2.091 RESID 10 (S): N 112.100 112.100 122.354 -10.254 RESID 10 (S): HA 4.630 4.630 4.404 0.226 RESID 10 (S): C 174.190 174.190 175.036 -0.846 RESID 10 (S): CA 55.360 55.360 56.774 -1.414 RESID 10 (S): CB 64.550 64.550 61.877 2.673 RESID 10 (S): H 7.450 7.450 8.832 -1.382 RESID 11 (A): N 129.980 129.980 123.850 6.130 RESID 11 (A): HA 4.496 4.496 4.036 0.460 RESID 11 (A): C 178.510 178.510 179.257 -0.747 RESID 11 (A): CA 54.810 54.810 54.097 0.713 RESID 11 (A): CB 19.910 19.910 18.876 1.034 RESID 11 (A): H 9.210 9.210 8.069 1.141 RESID 12 (G): N 104.410 104.410 105.476 -1.066 RESID 12 (G): C 174.850 174.850 175.751 -0.901 RESID 12 (G): CA 44.450 44.450 45.352 -0.902 RESID 12 (G): H 8.190 8.190 8.561 -0.371 RESID 14 (C): HA 4.250 4.250 4.610 -0.360 RESID 14 (C): C 172.410 172.410 173.629 -1.219 RESID 14 (C): CA 59.750 59.750 57.980 1.770 RESID 14 (C): CB 39.130 39.130 30.377 8.753 RESID 15 (F): N 116.000 116.000 124.254 -8.254 RESID 15 (F): HA 4.380 4.380 4.755 -0.375 RESID 15 (F): C 174.300 174.300 174.377 -0.077 RESID 15 (F): CA 56.830 56.830 57.390 -0.560 RESID 15 (F): CB 39.440 39.440 38.938 0.502 RESID 15 (F): H 7.960 7.960 8.646 -0.686 RESID 16 (A): N 125.630 125.630 130.439 -4.809 RESID 16 (A): HA 4.320 4.320 4.206 0.114 RESID 16 (A): C 174.300 174.300 175.214 -0.914 RESID 16 (A): CA 50.130 50.130 51.984 -1.854 RESID 16 (A): CB 19.180 19.180 21.824 -2.644 RESID 16 (A): H 7.800 7.800 8.040 -0.240 RESID 17 (F): N 116.330 116.330 121.991 -5.661 RESID 17 (F): HA 4.390 4.390 4.795 -0.405 RESID 17 (F): C 175.310 175.310 174.241 1.069 RESID 17 (F): CA 57.160 57.160 56.379 0.781 RESID 17 (F): CB 39.380 39.380 41.048 -1.668 RESID 17 (F): H 7.330 7.330 8.131 -0.801 RESID 18 (V): N 122.890 122.890 124.654 -1.764 RESID 18 (V): HA 4.475 4.475 4.452 0.023 RESID 18 (V): C 173.590 173.590 173.108 0.482 RESID 18 (V): CA 58.900 58.900 58.381 0.519 RESID 18 (V): CB 33.900 33.900 33.081 0.819 RESID 18 (V): H 8.680 8.680 8.490 0.190 RESID 19 (P): HA 4.275 4.275 4.293 -0.018 RESID 19 (P): C 176.940 176.940 176.339 0.601 RESID 19 (P): CA 64.060 64.060 62.521 1.539 RESID 19 (P): CB 31.710 31.710 30.882 0.828 RESID 20 (S): N 120.230 120.230 118.841 1.389 RESID 20 (S): HA 4.780 4.780 4.620 0.160 RESID 20 (S): C 170.900 170.900 172.890 -1.990 RESID 20 (S): CA 57.450 57.450 57.309 0.141 RESID 20 (S): CB 67.910 67.910 65.781 2.129 RESID 20 (S): H 8.390 8.390 7.576 0.814 RESID 21 (Y): N 118.220 118.220 118.898 -0.678 RESID 21 (Y): HA 5.600 5.600 5.088 0.512 RESID 21 (Y): C 173.770 173.770 175.187 -1.417 RESID 21 (Y): CA 57.740 57.740 58.268 -0.528 RESID 21 (Y): CB 42.660 42.660 41.808 0.852 RESID 21 (Y): H 9.020 9.020 9.025 -0.005 RESID 22 (Y): N 119.260 119.260 125.724 -6.464 RESID 22 (Y): HA 5.110 5.110 4.827 0.283 RESID 22 (Y): C 172.610 172.610 173.890 -1.280 RESID 22 (Y): CA 55.380 55.380 56.195 -0.815 RESID 22 (Y): CB 41.550 41.550 42.419 -0.869 RESID 22 (Y): H 9.410 9.410 9.741 -0.331 RESID 23 (Y): N 123.200 123.200 128.438 -5.238 RESID 23 (Y): HA 4.382 4.382 4.900 -0.518 RESID 23 (Y): C 173.250 173.250 174.411 -1.161 RESID 23 (Y): CA 58.360 58.360 57.391 0.969 RESID 23 (Y): CB 39.570 39.570 39.542 0.028 RESID 23 (Y): H 10.190 10.190 8.434 1.756 RESID 24 (N): N 126.280 126.280 127.957 -1.677 RESID 24 (N): HA 4.550 4.550 4.921 -0.371 RESID 24 (N): C 174.000 174.000 175.492 -1.492 RESID 24 (N): CA 51.360 51.360 51.818 -0.458 RESID 24 (N): CB 40.040 40.040 38.770 1.270 RESID 24 (N): H 7.890 7.890 8.626 -0.736 RESID 25 (Q): N 122.760 122.760 122.673 0.087 RESID 25 (Q): HA 3.691 3.691 3.742 -0.051 RESID 25 (Q): C 175.670 175.670 177.380 -1.710 RESID 25 (Q): CA 57.480 57.480 58.479 -0.999 RESID 25 (Q): CB 28.120 28.120 27.637 0.483 RESID 25 (Q): H 8.440 8.440 8.004 0.436 RESID 26 (Y): N 119.190 119.190 119.729 -0.539 RESID 26 (Y): HA 4.160 4.160 4.245 -0.085 RESID 26 (Y): C 176.520 176.520 176.943 -0.423 RESID 26 (Y): CA 60.170 60.170 60.172 -0.002 RESID 26 (Y): CB 36.880 36.880 37.855 -0.975 RESID 26 (Y): H 7.810 7.810 7.790 0.020 RESID 27 (S): N 109.600 109.600 111.484 -1.884 RESID 27 (S): HA 4.330 4.330 4.604 -0.274 RESID 27 (S): C 174.830 174.830 173.822 1.008 RESID 27 (S): CA 57.490 57.490 57.446 0.044 RESID 27 (S): CB 64.640 64.640 64.076 0.564 RESID 27 (S): H 7.350 7.350 7.649 -0.299 RESID 28 (N): N 119.830 119.830 119.020 0.810 RESID 28 (N): HA 4.060 4.060 4.361 -0.301 RESID 28 (N): C 173.040 173.040 174.386 -1.346 RESID 28 (N): CA 53.830 53.830 54.736 -0.906 RESID 28 (N): CB 37.400 37.400 37.961 -0.561 RESID 28 (N): H 7.930 7.930 8.094 -0.164 RESID 29 (T): N 103.070 103.070 110.911 -7.841 RESID 29 (T): HA 4.441 4.441 4.675 -0.234 RESID 29 (T): C 172.980 172.980 171.997 0.983 RESID 29 (T): CA 58.920 58.920 61.325 -2.405 RESID 29 (T): CB 73.260 73.260 70.800 2.460 RESID 29 (T): H 6.990 6.990 7.573 -0.583 RESID 30 (C): N 118.340 118.340 118.788 -0.448 RESID 30 (C): HA 5.462 5.462 5.546 -0.084 RESID 30 (C): C 173.320 173.320 173.473 -0.153 RESID 30 (C): CA 57.750 57.750 57.111 0.639 RESID 30 (C): CB 50.680 50.680 31.229 19.451 RESID 30 (C): H 8.954 8.954 8.629 0.325 RESID 31 (H): N 118.930 118.930 120.425 -1.495 RESID 31 (H): HA 4.780 4.780 5.112 -0.332 RESID 31 (H): C 172.790 172.790 173.858 -1.068 RESID 31 (H): CA 53.530 53.530 55.273 -1.743 RESID 31 (H): CB 33.040 33.040 33.500 -0.460 RESID 31 (H): H 9.010 9.010 9.498 -0.488 RESID 32 (S): N 117.600 117.600 118.692 -1.092 RESID 32 (S): HA 4.700 4.700 4.219 0.481 RESID 32 (S): C 174.930 174.930 173.704 1.226 RESID 32 (S): CA 57.980 57.980 58.703 -0.723 RESID 32 (S): CB 64.440 64.440 63.455 0.985 RESID 32 (S): H 8.740 8.740 7.979 0.761 RESID 33 (F): N 120.690 120.690 119.792 0.898 RESID 33 (F): HA 4.790 4.790 5.029 -0.239 RESID 33 (F): C 171.810 171.810 173.274 -1.464 RESID 33 (F): CA 56.200 56.200 55.948 0.252 RESID 33 (F): CB 40.230 40.230 41.253 -1.023 RESID 33 (F): H 8.830 8.830 8.953 -0.123 RESID 34 (T): N 116.650 116.650 111.795 4.855 RESID 34 (T): HA 3.965 3.965 4.256 -0.291 RESID 34 (T): C 172.600 172.600 172.402 0.198 RESID 34 (T): CA 61.980 61.980 60.653 1.327 RESID 34 (T): CB 68.530 68.530 69.543 -1.014 RESID 34 (T): H 8.400 8.400 8.250 0.150 RESID 35 (Y): N 127.790 127.790 125.510 2.280 RESID 35 (Y): HA 4.500 4.500 4.719 -0.219 RESID 35 (Y): C 174.200 174.200 175.027 -0.827 RESID 35 (Y): CA 55.130 55.130 56.159 -1.029 RESID 35 (Y): CB 39.650 39.650 42.499 -2.849 RESID 35 (Y): H 8.010 8.010 7.781 0.229 RESID 39 (G): N 103.730 103.730 107.597 -3.867 RESID 39 (G): C 175.700 175.700 172.654 3.046 RESID 39 (G): CA 45.370 45.370 44.130 1.240 RESID 39 (G): H 8.500 8.500 7.400 1.100 RESID 40 (G): N 110.170 110.170 107.158 3.012 RESID 40 (G): C 173.140 173.140 172.845 0.295 RESID 40 (G): CA 44.320 44.320 44.652 -0.332 RESID 40 (G): H 8.670 8.670 7.738 0.932 RESID 41 (N): N 116.960 116.960 117.730 -0.770 RESID 41 (N): HA 4.560 4.560 5.047 -0.487 RESID 41 (N): C 173.670 173.670 175.846 -2.176 RESID 41 (N): CA 51.850 51.850 52.233 -0.383 RESID 41 (N): CB 40.230 40.230 40.887 -0.657 RESID 41 (N): H 8.790 8.790 8.618 0.172 RESID 42 (A): N 113.290 113.290 123.057 -9.767 RESID 42 (A): HA 3.720 3.720 4.027 -0.307 RESID 42 (A): C 177.220 177.220 178.226 -1.006 RESID 42 (A): CA 52.810 52.810 54.670 -1.860 RESID 42 (A): CB 17.980 17.980 18.625 -0.645 RESID 42 (A): H 7.590 7.590 8.707 -1.117 RESID 43 (N): N 117.710 117.710 115.657 2.053 RESID 43 (N): HA 4.700 4.700 4.463 0.237 RESID 43 (N): C 173.660 173.660 175.150 -1.490 RESID 43 (N): CA 50.630 50.630 54.750 -4.120 RESID 43 (N): CB 34.840 34.840 37.996 -3.156 RESID 43 (N): H 7.900 7.900 8.061 -0.161 RESID 44 (R): N 120.690 120.690 120.523 0.167 RESID 44 (R): HA 4.692 4.692 4.622 0.070 RESID 44 (R): C 173.530 173.530 174.740 -1.210 RESID 44 (R): CA 56.660 56.660 56.809 -0.149 RESID 44 (R): CB 31.450 31.450 30.110 1.340 RESID 44 (R): H 6.860 6.860 7.308 -0.448 RESID 45 (F): N 123.690 123.690 121.734 1.956 RESID 45 (F): HA 4.810 4.810 4.900 -0.090 RESID 45 (F): C 175.420 175.420 175.446 -0.026 RESID 45 (F): CA 55.670 55.670 56.761 -1.091 RESID 45 (F): CB 43.790 43.790 42.905 0.885 RESID 45 (F): H 9.340 9.340 9.108 0.232 RESID 46 (R): N 120.920 120.920 118.005 2.915 RESID 46 (R): HA 4.397 4.397 4.560 -0.163 RESID 46 (R): C 176.560 176.560 175.768 0.792 RESID 46 (R): CA 58.210 58.210 55.588 2.622 RESID 46 (R): CB 30.900 30.900 30.811 0.089 RESID 46 (R): H 9.080 9.080 8.711 0.369 RESID 47 (T): N 102.800 102.800 111.924 -9.124 RESID 47 (T): HA 4.660 4.660 3.785 0.875 RESID 47 (T): C 174.110 174.110 173.234 0.876 RESID 47 (T): CA 58.170 58.170 59.241 -1.071 RESID 47 (T): CB 72.380 72.380 71.154 1.226 RESID 47 (T): H 7.230 7.230 7.270 -0.040 RESID 48 (I): N 123.200 123.200 124.010 -0.810 RESID 48 (I): HA 2.901 2.901 3.693 -0.792 RESID 48 (I): C 176.420 176.420 175.881 0.539 RESID 48 (I): CA 64.000 64.000 63.513 0.487 RESID 48 (I): CB 37.060 37.060 38.121 -1.061 RESID 48 (I): H 8.110 8.110 7.925 0.185 RESID 49 (D): N 119.560 119.560 120.315 -0.755 RESID 49 (D): HA 4.130 4.130 4.259 -0.129 RESID 49 (D): C 177.740 177.740 178.006 -0.266 RESID 49 (D): CA 56.690 56.690 57.918 -1.228 RESID 49 (D): CB 39.970 39.970 40.266 -0.295 RESID 49 (D): H 7.700 7.700 7.620 0.080 RESID 50 (E): N 117.720 117.720 119.081 -1.361 RESID 50 (E): HA 3.710 3.710 4.077 -0.367 RESID 50 (E): C 177.550 177.550 178.527 -0.977 RESID 50 (E): CA 58.550 58.550 58.833 -0.283 RESID 50 (E): CB 29.190 29.190 29.216 -0.026 RESID 50 (E): H 7.410 7.410 7.896 -0.486 RESID 51 (C): N 120.260 120.260 119.234 1.026 RESID 51 (C): HA 1.650 1.650 2.812 -1.162 RESID 51 (C): C 175.070 175.070 176.225 -1.155 RESID 51 (C): CA 59.120 59.120 61.066 -1.946 RESID 51 (C): CB 43.000 43.000 25.964 17.036 RESID 51 (C): H 6.760 6.760 7.753 -0.993 RESID 52 (N): N 120.160 120.160 119.734 0.426 RESID 52 (N): HA 4.090 4.090 4.405 -0.315 RESID 52 (N): C 177.820 177.820 177.816 0.004 RESID 52 (N): CA 55.060 55.060 55.795 -0.735 RESID 52 (N): CB 37.500 37.500 38.066 -0.566 RESID 52 (N): H 8.650 8.650 8.455 0.195 RESID 53 (R): N 117.000 117.000 117.936 -0.936 RESID 53 (R): HA 3.770 3.770 4.070 -0.300 RESID 53 (R): C 177.360 177.360 177.990 -0.630 RESID 53 (R): CA 58.490 58.490 58.737 -0.247 RESID 53 (R): CB 30.180 30.180 29.476 0.704 RESID 53 (R): H 7.900 7.900 8.110 -0.210 RESID 54 (T): N 112.080 112.080 111.939 0.141 RESID 54 (T): HA 3.838 3.838 4.405 -0.567 RESID 54 (T): C 174.990 174.990 174.309 0.681 RESID 54 (T): CA 65.740 65.740 63.021 2.719 RESID 54 (T): CB 68.870 68.870 69.935 -1.065 RESID 54 (T): H 7.260 7.260 7.846 -0.586 RESID 55 (C): N 112.540 112.540 116.867 -4.327 RESID 55 (C): HA 4.400 4.400 4.400 0.000 RESID 55 (C): C 172.940 172.940 174.340 -1.400 RESID 55 (C): CA 54.230 54.230 58.628 -4.398 RESID 55 (C): CB 42.930 42.930 29.450 13.480 RESID 55 (C): H 7.590 7.590 7.379 0.211 RESID 56 (V): N 119.720 119.720 123.929 -4.209 RESID 56 (V): HA 3.631 3.631 3.965 -0.334 RESID 56 (V): C 176.710 176.710 176.173 0.537 RESID 56 (V): CA 64.540 64.540 63.860 0.680 RESID 56 (V): CB 30.970 30.970 32.005 -1.035 RESID 56 (V): H 7.280 7.280 7.689 -0.409 N HA C CA CB H RESID 3 (R): 0.613 -0.229 3.603 0.513 0.489 -0.122 RESID 4 (F): -0.260 -0.297 -0.570 1.031 -1.025 -0.189 RESID 5 (C): -1.071 0.044 -1.569 -2.747 13.192 -0.208 RESID 6 (E): -7.169 -0.260 -0.002 -0.189 -0.656 -0.706 RESID 7 (L): -1.885 -0.121 0.644 0.484 -0.337 0.067 RESID 8 (A): 2.699 -0.438 -0.822 1.419 -2.819 0.059 RESID 9 (P): ----- -0.430 -0.012 -1.349 -2.091 ----- RESID 10 (S): -10.254 0.226 -0.846 -1.414 2.673 -1.382 RESID 11 (A): 6.130 0.460 -0.747 0.713 1.034 1.141 RESID 12 (G): -1.066 ----- -0.901 -0.902 ----- -0.371 RESID 14 (C): ----- -0.360 -1.219 1.770 8.753 ----- RESID 15 (F): -8.254 -0.375 -0.077 -0.560 0.502 -0.686 RESID 16 (A): -4.809 0.114 -0.914 -1.854 -2.644 -0.240 RESID 17 (F): -5.661 -0.405 1.069 0.781 -1.668 -0.801 RESID 18 (V): -1.764 0.023 0.482 0.519 0.819 0.190 RESID 19 (P): ----- -0.018 0.601 1.539 0.828 ----- RESID 20 (S): 1.389 0.160 -1.990 0.141 2.129 0.814 RESID 21 (Y): -0.678 0.512 -1.417 -0.528 0.852 -0.005 RESID 22 (Y): -6.464 0.283 -1.280 -0.815 -0.869 -0.331 RESID 23 (Y): -5.238 -0.518 -1.161 0.969 0.028 1.756 RESID 24 (N): -1.677 -0.371 -1.492 -0.458 1.270 -0.736 RESID 25 (Q): 0.087 -0.051 -1.710 -0.999 0.483 0.436 RESID 26 (Y): -0.539 -0.085 -0.423 -0.002 -0.975 0.020 RESID 27 (S): -1.884 -0.274 1.008 0.044 0.564 -0.299 RESID 28 (N): 0.810 -0.301 -1.346 -0.906 -0.561 -0.164 RESID 29 (T): -7.841 -0.234 0.983 -2.405 2.460 -0.583 RESID 30 (C): -0.448 -0.084 -0.153 0.639 19.451 0.325 RESID 31 (H): -1.495 -0.332 -1.068 -1.743 -0.460 -0.488 RESID 32 (S): -1.092 0.481 1.226 -0.723 0.985 0.761 RESID 33 (F): 0.898 -0.239 -1.464 0.252 -1.023 -0.123 RESID 34 (T): 4.855 -0.291 0.198 1.327 -1.014 0.150 RESID 35 (Y): 2.280 -0.219 -0.827 -1.029 -2.849 0.229 RESID 39 (G): -3.867 ----- 3.046 1.240 ----- 1.100 RESID 40 (G): 3.012 ----- 0.295 -0.332 ----- 0.932 RESID 41 (N): -0.770 -0.487 -2.176 -0.383 -0.657 0.172 RESID 42 (A): -9.767 -0.307 -1.006 -1.860 -0.645 -1.117 RESID 43 (N): 2.053 0.237 -1.490 -4.120 -3.156 -0.161 RESID 44 (R): 0.167 0.070 -1.210 -0.149 1.340 -0.448 RESID 45 (F): 1.956 -0.090 -0.026 -1.091 0.885 0.232 RESID 46 (R): 2.915 -0.163 0.792 2.622 0.089 0.369 RESID 47 (T): -9.124 0.875 0.876 -1.071 1.226 -0.040 RESID 48 (I): -0.810 -0.792 0.539 0.487 -1.061 0.185 RESID 49 (D): -0.755 -0.129 -0.266 -1.228 -0.295 0.080 RESID 50 (E): -1.361 -0.367 -0.977 -0.283 -0.026 -0.486 RESID 51 (C): 1.026 -1.162 -1.155 -1.946 17.036 -0.993 RESID 52 (N): 0.426 -0.315 0.004 -0.735 -0.566 0.195 RESID 53 (R): -0.936 -0.300 -0.630 -0.247 0.704 -0.210 RESID 54 (T): 0.141 -0.567 0.681 2.719 -1.065 -0.586 RESID 55 (C): -4.327 0.000 -1.400 -4.398 13.480 0.211 RESID 56 (V): -4.209 -0.334 0.537 0.680 -1.035 -0.409 DATA CS_STAT_INFO N RMS: 4.045 ppm Count: 47 Average Difference: 1.575 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 54 Average Difference: 0.158 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 51 Average Difference: 0.309 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 51 Average Difference: 0.318 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 4.960 ppm Count: 48 Average Difference: -1.317 +/- 4.833 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 47 Average Difference: 0.052 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.388 -0.371 RESID 2 (P): C 177.920 177.920 177.397 0.523 RESID 2 (P): CA 62.800 62.800 62.178 0.622 RESID 2 (P): CB 32.050 32.050 32.625 -0.575 RESID 3 (R): N 122.340 122.340 122.390 -0.050 RESID 3 (R): HA 3.786 3.786 3.937 -0.151 RESID 3 (R): C 178.950 178.950 178.060 0.890 RESID 3 (R): CA 58.410 58.410 58.246 0.164 RESID 3 (R): CB 29.220 29.220 29.487 -0.267 RESID 3 (R): H 8.550 8.550 8.757 -0.207 RESID 4 (F): N 113.010 113.010 116.872 -3.862 RESID 4 (F): HA 4.300 4.300 4.501 -0.201 RESID 4 (F): C 176.070 176.070 176.197 -0.127 RESID 4 (F): CA 58.220 58.220 58.749 -0.529 RESID 4 (F): CB 37.310 37.310 38.080 -0.770 RESID 4 (F): H 7.150 7.150 7.930 -0.780 RESID 5 (C): N 118.600 118.600 116.892 1.708 RESID 5 (C): HA 4.130 4.130 4.205 -0.075 RESID 5 (C): C 173.450 173.450 174.641 -1.191 RESID 5 (C): CA 57.960 57.960 60.485 -2.525 RESID 5 (C): CB 39.210 39.210 25.452 13.758 RESID 5 (C): H 7.090 7.090 7.224 -0.134 RESID 6 (E): N 110.710 110.710 117.874 -7.164 RESID 6 (E): HA 4.182 4.182 4.381 -0.199 RESID 6 (E): C 176.310 176.310 176.272 0.038 RESID 6 (E): CA 55.510 55.510 55.051 0.459 RESID 6 (E): CB 28.160 28.160 29.320 -1.160 RESID 6 (E): H 7.300 7.300 7.440 -0.140 RESID 7 (L): N 119.090 119.090 120.930 -1.840 RESID 7 (L): HA 4.160 4.160 4.390 -0.230 RESID 7 (L): C 176.630 176.630 175.806 0.824 RESID 7 (L): CA 54.510 54.510 54.346 0.164 RESID 7 (L): CB 42.330 42.330 42.990 -0.660 RESID 7 (L): H 7.210 7.210 7.088 0.121 RESID 8 (A): N 124.490 124.490 121.848 2.642 RESID 8 (A): HA 4.250 4.250 4.687 -0.437 RESID 8 (A): C 174.710 174.710 175.146 -0.436 RESID 8 (A): CA 50.210 50.210 48.741 1.469 RESID 8 (A): CB 16.930 16.930 19.430 -2.499 RESID 8 (A): H 8.280 8.280 8.326 -0.046 RESID 9 (P): HA 4.180 4.180 4.511 -0.331 RESID 9 (P): C 176.700 176.700 176.937 -0.237 RESID 9 (P): CA 61.490 61.490 63.088 -1.598 RESID 9 (P): CB 30.360 30.360 32.109 -1.749 RESID 10 (S): N 112.100 112.100 121.733 -9.633 RESID 10 (S): HA 4.630 4.630 4.442 0.188 RESID 10 (S): C 174.190 174.190 174.952 -0.762 RESID 10 (S): CA 55.360 55.360 56.334 -0.974 RESID 10 (S): CB 64.550 64.550 62.048 2.502 RESID 10 (S): H 7.450 7.450 8.856 -1.406 RESID 11 (A): N 129.980 129.980 123.562 6.418 RESID 11 (A): HA 4.496 4.496 4.106 0.390 RESID 11 (A): C 178.510 178.510 178.361 0.149 RESID 11 (A): CA 54.810 54.810 53.690 1.120 RESID 11 (A): CB 19.910 19.910 18.899 1.011 RESID 11 (A): H 9.210 9.210 7.817 1.393 RESID 12 (G): N 104.410 104.410 104.546 -0.136 RESID 12 (G): C 174.850 174.850 175.612 -0.762 RESID 12 (G): CA 44.450 44.450 44.913 -0.462 RESID 12 (G): H 8.190 8.190 8.409 -0.219 RESID 14 (C): HA 4.250 4.250 4.580 -0.330 RESID 14 (C): C 172.410 172.410 173.752 -1.342 RESID 14 (C): CA 59.750 59.750 57.453 2.297 RESID 14 (C): CB 39.130 39.130 29.558 9.572 RESID 15 (F): N 116.000 116.000 123.583 -7.583 RESID 15 (F): HA 4.380 4.380 4.546 -0.166 RESID 15 (F): C 174.300 174.300 174.820 -0.520 RESID 15 (F): CA 56.830 56.830 57.921 -1.091 RESID 15 (F): CB 39.440 39.440 38.832 0.608 RESID 15 (F): H 7.960 7.960 8.571 -0.611 RESID 16 (A): N 125.630 125.630 130.810 -5.180 RESID 16 (A): HA 4.320 4.320 4.675 -0.355 RESID 16 (A): C 174.300 174.300 174.566 -0.266 RESID 16 (A): CA 50.130 50.130 51.925 -1.796 RESID 16 (A): CB 19.180 19.180 21.697 -2.517 RESID 16 (A): H 7.800 7.800 8.293 -0.493 RESID 17 (F): N 116.330 116.330 124.949 -8.619 RESID 17 (F): HA 4.390 4.390 5.366 -0.976 RESID 17 (F): C 175.310 175.310 173.960 1.350 RESID 17 (F): CA 57.160 57.160 54.991 2.169 RESID 17 (F): CB 39.380 39.380 40.795 -1.415 RESID 17 (F): H 7.330 7.330 8.648 -1.318 RESID 18 (V): N 122.890 122.890 125.032 -2.142 RESID 18 (V): HA 4.475 4.475 4.578 -0.103 RESID 18 (V): C 173.590 173.590 173.521 0.069 RESID 18 (V): CA 58.900 58.900 58.250 0.650 RESID 18 (V): CB 33.900 33.900 34.568 -0.668 RESID 18 (V): H 8.680 8.680 9.007 -0.327 RESID 19 (P): HA 4.275 4.275 4.671 -0.397 RESID 19 (P): C 176.940 176.940 176.471 0.469 RESID 19 (P): CA 64.060 64.060 62.591 1.469 RESID 19 (P): CB 31.710 31.710 31.308 0.402 RESID 20 (S): N 120.230 120.230 119.525 0.705 RESID 20 (S): HA 4.780 4.780 4.726 0.054 RESID 20 (S): C 170.900 170.900 173.040 -2.140 RESID 20 (S): CA 57.450 57.450 57.204 0.246 RESID 20 (S): CB 67.910 67.910 66.829 1.081 RESID 20 (S): H 8.390 8.390 7.915 0.475 RESID 21 (Y): N 118.220 118.220 118.811 -0.591 RESID 21 (Y): HA 5.600 5.600 5.129 0.471 RESID 21 (Y): C 173.770 173.770 175.153 -1.383 RESID 21 (Y): CA 57.740 57.740 58.196 -0.456 RESID 21 (Y): CB 42.660 42.660 41.949 0.711 RESID 21 (Y): H 9.020 9.020 8.477 0.543 RESID 22 (Y): N 119.260 119.260 125.236 -5.976 RESID 22 (Y): HA 5.110 5.110 4.706 0.404 RESID 22 (Y): C 172.610 172.610 174.020 -1.410 RESID 22 (Y): CA 55.380 55.380 55.947 -0.567 RESID 22 (Y): CB 41.550 41.550 42.703 -1.153 RESID 22 (Y): H 9.410 9.410 9.547 -0.137 RESID 23 (Y): N 123.200 123.200 126.508 -3.308 RESID 23 (Y): HA 4.382 4.382 5.002 -0.620 RESID 23 (Y): C 173.250 173.250 174.004 -0.754 RESID 23 (Y): CA 58.360 58.360 56.677 1.683 RESID 23 (Y): CB 39.570 39.570 41.412 -1.842 RESID 23 (Y): H 10.190 10.190 8.573 1.617 RESID 24 (N): N 126.280 126.280 126.597 -0.317 RESID 24 (N): HA 4.550 4.550 4.920 -0.370 RESID 24 (N): C 174.000 174.000 175.359 -1.359 RESID 24 (N): CA 51.360 51.360 52.083 -0.723 RESID 24 (N): CB 40.040 40.040 39.218 0.823 RESID 24 (N): H 7.890 7.890 8.477 -0.587 RESID 25 (Q): N 122.760 122.760 122.093 0.667 RESID 25 (Q): HA 3.691 3.691 3.812 -0.121 RESID 25 (Q): C 175.670 175.670 177.189 -1.519 RESID 25 (Q): CA 57.480 57.480 58.538 -1.058 RESID 25 (Q): CB 28.120 28.120 27.782 0.338 RESID 25 (Q): H 8.440 8.440 8.239 0.201 RESID 26 (Y): N 119.190 119.190 119.414 -0.224 RESID 26 (Y): HA 4.160 4.160 4.292 -0.132 RESID 26 (Y): C 176.520 176.520 176.823 -0.303 RESID 26 (Y): CA 60.170 60.170 59.899 0.271 RESID 26 (Y): CB 36.880 36.880 37.637 -0.757 RESID 26 (Y): H 7.810 7.810 7.474 0.336 RESID 27 (S): N 109.600 109.600 111.715 -2.115 RESID 27 (S): HA 4.330 4.330 4.591 -0.261 RESID 27 (S): C 174.830 174.830 173.862 0.968 RESID 27 (S): CA 57.490 57.490 57.407 0.083 RESID 27 (S): CB 64.640 64.640 64.078 0.562 RESID 27 (S): H 7.350 7.350 7.613 -0.263 RESID 28 (N): N 119.830 119.830 118.509 1.321 RESID 28 (N): HA 4.060 4.060 4.361 -0.301 RESID 28 (N): C 173.040 173.040 174.142 -1.102 RESID 28 (N): CA 53.830 53.830 54.755 -0.925 RESID 28 (N): CB 37.400 37.400 38.248 -0.848 RESID 28 (N): H 7.930 7.930 8.040 -0.110 RESID 29 (T): N 103.070 103.070 111.657 -8.587 RESID 29 (T): HA 4.441 4.441 4.686 -0.245 RESID 29 (T): C 172.980 172.980 171.999 0.981 RESID 29 (T): CA 58.920 58.920 61.352 -2.432 RESID 29 (T): CB 73.260 73.260 71.330 1.930 RESID 29 (T): H 6.990 6.990 7.531 -0.541 RESID 30 (C): N 118.340 118.340 119.358 -1.018 RESID 30 (C): HA 5.462 5.462 5.544 -0.082 RESID 30 (C): C 173.320 173.320 173.707 -0.387 RESID 30 (C): CA 57.750 57.750 57.818 -0.068 RESID 30 (C): CB 50.680 50.680 32.236 18.445 RESID 30 (C): H 8.954 8.954 8.664 0.290 RESID 31 (H): N 118.930 118.930 119.498 -0.568 RESID 31 (H): HA 4.780 4.780 5.024 -0.244 RESID 31 (H): C 172.790 172.790 173.445 -0.655 RESID 31 (H): CA 53.530 53.530 55.656 -2.126 RESID 31 (H): CB 33.040 33.040 33.395 -0.355 RESID 31 (H): H 9.010 9.010 9.684 -0.674 RESID 32 (S): N 117.600 117.600 120.712 -3.112 RESID 32 (S): HA 4.700 4.700 4.287 0.413 RESID 32 (S): C 174.930 174.930 173.662 1.268 RESID 32 (S): CA 57.980 57.980 58.679 -0.699 RESID 32 (S): CB 64.440 64.440 63.203 1.237 RESID 32 (S): H 8.740 8.740 8.190 0.550 RESID 33 (F): N 120.690 120.690 119.845 0.845 RESID 33 (F): HA 4.790 4.790 5.009 -0.219 RESID 33 (F): C 171.810 171.810 173.413 -1.603 RESID 33 (F): CA 56.200 56.200 55.774 0.426 RESID 33 (F): CB 40.230 40.230 41.559 -1.329 RESID 33 (F): H 8.830 8.830 8.906 -0.076 RESID 34 (T): N 116.650 116.650 111.515 5.135 RESID 34 (T): HA 3.965 3.965 4.259 -0.294 RESID 34 (T): C 172.600 172.600 172.665 -0.065 RESID 34 (T): CA 61.980 61.980 60.902 1.078 RESID 34 (T): CB 68.530 68.530 69.447 -0.917 RESID 34 (T): H 8.400 8.400 8.167 0.233 RESID 35 (Y): N 127.790 127.790 126.813 0.977 RESID 35 (Y): HA 4.500 4.500 4.678 -0.178 RESID 35 (Y): C 174.200 174.200 173.563 0.637 RESID 35 (Y): CA 55.130 55.130 55.998 -0.868 RESID 35 (Y): CB 39.650 39.650 42.170 -2.520 RESID 35 (Y): H 8.010 8.010 8.483 -0.473 RESID 39 (G): N 103.730 103.730 114.256 -10.526 RESID 39 (G): C 175.700 175.700 173.905 1.795 RESID 39 (G): CA 45.370 45.370 44.800 0.570 RESID 39 (G): H 8.500 8.500 8.404 0.096 RESID 40 (G): N 110.170 110.170 112.478 -2.308 RESID 40 (G): C 173.140 173.140 173.227 -0.087 RESID 40 (G): CA 44.320 44.320 44.981 -0.661 RESID 40 (G): H 8.670 8.670 8.219 0.451 RESID 41 (N): N 116.960 116.960 117.222 -0.262 RESID 41 (N): HA 4.560 4.560 4.967 -0.407 RESID 41 (N): C 173.670 173.670 175.402 -1.732 RESID 41 (N): CA 51.850 51.850 51.918 -0.068 RESID 41 (N): CB 40.230 40.230 42.107 -1.877 RESID 41 (N): H 8.790 8.790 8.723 0.067 RESID 42 (A): N 113.290 113.290 121.778 -8.488 RESID 42 (A): HA 3.720 3.720 4.153 -0.433 RESID 42 (A): C 177.220 177.220 177.974 -0.754 RESID 42 (A): CA 52.810 52.810 54.592 -1.782 RESID 42 (A): CB 17.980 17.980 18.850 -0.870 RESID 42 (A): H 7.590 7.590 8.605 -1.015 RESID 43 (N): N 117.710 117.710 114.046 3.664 RESID 43 (N): HA 4.700 4.700 4.610 0.090 RESID 43 (N): C 173.660 173.660 174.124 -0.464 RESID 43 (N): CA 50.630 50.630 53.671 -3.041 RESID 43 (N): CB 34.840 34.840 37.833 -2.993 RESID 43 (N): H 7.900 7.900 8.118 -0.218 RESID 44 (R): N 120.690 120.690 120.232 0.458 RESID 44 (R): HA 4.692 4.692 4.440 0.252 RESID 44 (R): C 173.530 173.530 174.089 -0.559 RESID 44 (R): CA 56.660 56.660 55.408 1.252 RESID 44 (R): CB 31.450 31.450 30.291 1.159 RESID 44 (R): H 6.860 6.860 6.935 -0.075 RESID 45 (F): N 123.690 123.690 122.565 1.125 RESID 45 (F): HA 4.810 4.810 4.950 -0.140 RESID 45 (F): C 175.420 175.420 175.580 -0.160 RESID 45 (F): CA 55.670 55.670 55.945 -0.275 RESID 45 (F): CB 43.790 43.790 41.551 2.239 RESID 45 (F): H 9.340 9.340 8.182 1.158 RESID 46 (R): N 120.920 120.920 117.258 3.662 RESID 46 (R): HA 4.397 4.397 4.579 -0.182 RESID 46 (R): C 176.560 176.560 175.913 0.647 RESID 46 (R): CA 58.210 58.210 56.103 2.107 RESID 46 (R): CB 30.900 30.900 30.506 0.394 RESID 46 (R): H 9.080 9.080 8.719 0.361 RESID 47 (T): N 102.800 102.800 112.038 -9.238 RESID 47 (T): HA 4.660 4.660 4.007 0.653 RESID 47 (T): C 174.110 174.110 173.436 0.674 RESID 47 (T): CA 58.170 58.170 59.822 -1.652 RESID 47 (T): CB 72.380 72.380 70.627 1.752 RESID 47 (T): H 7.230 7.230 7.389 -0.159 RESID 48 (I): N 123.200 123.200 125.285 -2.085 RESID 48 (I): HA 2.901 2.901 3.800 -0.899 RESID 48 (I): C 176.420 176.420 176.273 0.147 RESID 48 (I): CA 64.000 64.000 63.209 0.791 RESID 48 (I): CB 37.060 37.060 38.147 -1.087 RESID 48 (I): H 8.110 8.110 7.937 0.173 RESID 49 (D): N 119.560 119.560 119.034 0.526 RESID 49 (D): HA 4.130 4.130 4.306 -0.176 RESID 49 (D): C 177.740 177.740 177.911 -0.171 RESID 49 (D): CA 56.690 56.690 57.310 -0.620 RESID 49 (D): CB 39.970 39.970 40.873 -0.903 RESID 49 (D): H 7.700 7.700 7.740 -0.040 RESID 50 (E): N 117.720 117.720 119.502 -1.782 RESID 50 (E): HA 3.710 3.710 4.204 -0.494 RESID 50 (E): C 177.550 177.550 178.366 -0.816 RESID 50 (E): CA 58.550 58.550 58.801 -0.251 RESID 50 (E): CB 29.190 29.190 29.985 -0.794 RESID 50 (E): H 7.410 7.410 7.617 -0.207 RESID 51 (C): N 120.260 120.260 117.018 3.242 RESID 51 (C): HA 1.650 1.650 3.803 -2.153 RESID 51 (C): C 175.070 175.070 176.631 -1.561 RESID 51 (C): CA 59.120 59.120 60.409 -1.289 RESID 51 (C): CB 43.000 43.000 26.348 16.652 RESID 51 (C): H 6.760 6.760 7.814 -1.054 RESID 52 (N): N 120.160 120.160 120.775 -0.615 RESID 52 (N): HA 4.090 4.090 4.476 -0.386 RESID 52 (N): C 177.820 177.820 177.700 0.120 RESID 52 (N): CA 55.060 55.060 55.848 -0.788 RESID 52 (N): CB 37.500 37.500 38.390 -0.890 RESID 52 (N): H 8.650 8.650 8.523 0.127 RESID 53 (R): N 117.000 117.000 118.156 -1.156 RESID 53 (R): HA 3.770 3.770 4.066 -0.296 RESID 53 (R): C 177.360 177.360 177.481 -0.121 RESID 53 (R): CA 58.490 58.490 58.637 -0.147 RESID 53 (R): CB 30.180 30.180 29.197 0.983 RESID 53 (R): H 7.900 7.900 7.558 0.342 RESID 54 (T): N 112.080 112.080 112.018 0.062 RESID 54 (T): HA 3.838 3.838 4.456 -0.618 RESID 54 (T): C 174.990 174.990 174.424 0.566 RESID 54 (T): CA 65.740 65.740 63.267 2.473 RESID 54 (T): CB 68.870 68.870 70.082 -1.212 RESID 54 (T): H 7.260 7.260 7.586 -0.326 RESID 55 (C): N 112.540 112.540 117.181 -4.641 RESID 55 (C): HA 4.400 4.400 4.431 -0.031 RESID 55 (C): C 172.940 172.940 174.136 -1.196 RESID 55 (C): CA 54.230 54.230 58.678 -4.447 RESID 55 (C): CB 42.930 42.930 29.513 13.417 RESID 55 (C): H 7.590 7.590 7.420 0.170 RESID 56 (V): N 119.720 119.720 123.512 -3.792 RESID 56 (V): HA 3.631 3.631 4.014 -0.383 RESID 56 (V): C 176.710 176.710 176.336 0.374 RESID 56 (V): CA 64.540 64.540 63.783 0.756 RESID 56 (V): CB 30.970 30.970 32.040 -1.070 RESID 56 (V): H 7.280 7.280 7.618 -0.338 N HA C CA CB H RESID 3 (R): -0.050 -0.151 0.890 0.164 -0.267 -0.207 RESID 4 (F): -3.862 -0.201 -0.127 -0.529 -0.770 -0.780 RESID 5 (C): 1.708 -0.075 -1.191 -2.525 13.758 -0.134 RESID 6 (E): -7.164 -0.199 0.038 0.459 -1.160 -0.140 RESID 7 (L): -1.840 -0.230 0.824 0.164 -0.660 0.121 RESID 8 (A): 2.642 -0.437 -0.436 1.469 -2.499 -0.046 RESID 9 (P): ----- -0.331 -0.237 -1.598 -1.749 ----- RESID 10 (S): -9.633 0.188 -0.762 -0.974 2.502 -1.406 RESID 11 (A): 6.418 0.390 0.149 1.120 1.011 1.393 RESID 12 (G): -0.136 ----- -0.762 -0.462 ----- -0.219 RESID 14 (C): ----- -0.330 -1.342 2.297 9.572 ----- RESID 15 (F): -7.583 -0.166 -0.520 -1.091 0.608 -0.611 RESID 16 (A): -5.180 -0.355 -0.266 -1.796 -2.517 -0.493 RESID 17 (F): -8.619 -0.976 1.350 2.169 -1.415 -1.318 RESID 18 (V): -2.142 -0.103 0.069 0.650 -0.668 -0.327 RESID 19 (P): ----- -0.397 0.469 1.469 0.402 ----- RESID 20 (S): 0.705 0.054 -2.140 0.246 1.081 0.475 RESID 21 (Y): -0.591 0.471 -1.383 -0.456 0.711 0.543 RESID 22 (Y): -5.976 0.404 -1.410 -0.567 -1.153 -0.137 RESID 23 (Y): -3.308 -0.620 -0.754 1.683 -1.842 1.617 RESID 24 (N): -0.317 -0.370 -1.359 -0.723 0.823 -0.587 RESID 25 (Q): 0.667 -0.121 -1.519 -1.058 0.338 0.201 RESID 26 (Y): -0.224 -0.132 -0.303 0.271 -0.757 0.336 RESID 27 (S): -2.115 -0.261 0.968 0.083 0.562 -0.263 RESID 28 (N): 1.321 -0.301 -1.102 -0.925 -0.848 -0.110 RESID 29 (T): -8.587 -0.245 0.981 -2.432 1.930 -0.541 RESID 30 (C): -1.018 -0.082 -0.387 -0.068 18.445 0.290 RESID 31 (H): -0.568 -0.244 -0.655 -2.126 -0.355 -0.674 RESID 32 (S): -3.112 0.413 1.268 -0.699 1.237 0.550 RESID 33 (F): 0.845 -0.219 -1.603 0.426 -1.329 -0.076 RESID 34 (T): 5.135 -0.294 -0.065 1.078 -0.917 0.233 RESID 35 (Y): 0.977 -0.178 0.637 -0.868 -2.520 -0.473 RESID 39 (G): -10.526 ----- 1.795 0.570 ----- 0.096 RESID 40 (G): -2.308 ----- -0.087 -0.661 ----- 0.451 RESID 41 (N): -0.262 -0.407 -1.732 -0.068 -1.877 0.067 RESID 42 (A): -8.488 -0.433 -0.754 -1.782 -0.870 -1.015 RESID 43 (N): 3.664 0.090 -0.464 -3.041 -2.993 -0.218 RESID 44 (R): 0.458 0.252 -0.559 1.252 1.159 -0.075 RESID 45 (F): 1.125 -0.140 -0.160 -0.275 2.239 1.158 RESID 46 (R): 3.662 -0.182 0.647 2.107 0.394 0.361 RESID 47 (T): -9.238 0.653 0.674 -1.652 1.752 -0.159 RESID 48 (I): -2.085 -0.899 0.147 0.791 -1.087 0.173 RESID 49 (D): 0.526 -0.176 -0.171 -0.620 -0.903 -0.040 RESID 50 (E): -1.782 -0.494 -0.816 -0.251 -0.794 -0.207 RESID 51 (C): 3.242 -2.153 -1.561 -1.289 16.652 -1.054 RESID 52 (N): -0.615 -0.386 0.120 -0.788 -0.890 0.127 RESID 53 (R): -1.156 -0.296 -0.121 -0.147 0.983 0.342 RESID 54 (T): 0.062 -0.618 0.566 2.473 -1.212 -0.326 RESID 55 (C): -4.641 -0.031 -1.196 -4.447 13.417 0.170 RESID 56 (V): -3.792 -0.383 0.374 0.756 -1.070 -0.338 DATA CS_STAT_INFO N RMS: 4.380 ppm Count: 47 Average Difference: 1.782 +/- 4.044 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 54 Average Difference: 0.193 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 51 Average Difference: 0.264 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 51 Average Difference: 0.227 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 4.916 ppm Count: 48 Average Difference: -1.164 +/- 4.827 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 47 Average Difference: 0.070 +/- 0.597 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.330 -0.313 RESID 2 (P): C 177.920 177.920 177.935 -0.015 RESID 2 (P): CA 62.800 62.800 62.289 0.511 RESID 2 (P): CB 32.050 32.050 32.355 -0.305 RESID 3 (R): N 122.340 122.340 122.546 -0.206 RESID 3 (R): HA 3.786 3.786 4.122 -0.336 RESID 3 (R): C 178.950 178.950 176.132 2.818 RESID 3 (R): CA 58.410 58.410 57.991 0.419 RESID 3 (R): CB 29.220 29.220 28.896 0.324 RESID 3 (R): H 8.550 8.550 8.781 -0.231 RESID 4 (F): N 113.010 113.010 115.512 -2.502 RESID 4 (F): HA 4.300 4.300 4.654 -0.354 RESID 4 (F): C 176.070 176.070 176.337 -0.267 RESID 4 (F): CA 58.220 58.220 57.026 1.194 RESID 4 (F): CB 37.310 37.310 38.117 -0.807 RESID 4 (F): H 7.150 7.150 7.371 -0.221 RESID 5 (C): N 118.600 118.600 118.880 -0.280 RESID 5 (C): HA 4.130 4.130 4.192 -0.062 RESID 5 (C): C 173.450 173.450 174.680 -1.230 RESID 5 (C): CA 57.960 57.960 60.064 -2.104 RESID 5 (C): CB 39.210 39.210 25.852 13.358 RESID 5 (C): H 7.090 7.090 7.314 -0.224 RESID 6 (E): N 110.710 110.710 118.213 -7.503 RESID 6 (E): HA 4.182 4.182 4.345 -0.163 RESID 6 (E): C 176.310 176.310 176.215 0.095 RESID 6 (E): CA 55.510 55.510 55.612 -0.103 RESID 6 (E): CB 28.160 28.160 28.852 -0.692 RESID 6 (E): H 7.300 7.300 7.982 -0.682 RESID 7 (L): N 119.090 119.090 121.111 -2.021 RESID 7 (L): HA 4.160 4.160 4.370 -0.210 RESID 7 (L): C 176.630 176.630 176.141 0.489 RESID 7 (L): CA 54.510 54.510 54.026 0.484 RESID 7 (L): CB 42.330 42.330 42.557 -0.227 RESID 7 (L): H 7.210 7.210 7.337 -0.127 RESID 8 (A): N 124.490 124.490 122.433 2.057 RESID 8 (A): HA 4.250 4.250 4.663 -0.413 RESID 8 (A): C 174.710 174.710 175.559 -0.849 RESID 8 (A): CA 50.210 50.210 48.789 1.421 RESID 8 (A): CB 16.930 16.930 19.527 -2.597 RESID 8 (A): H 8.280 8.280 8.272 0.008 RESID 9 (P): HA 4.180 4.180 4.664 -0.484 RESID 9 (P): C 176.700 176.700 176.479 0.221 RESID 9 (P): CA 61.490 61.490 62.902 -1.412 RESID 9 (P): CB 30.360 30.360 32.036 -1.676 RESID 10 (S): N 112.100 112.100 122.644 -10.544 RESID 10 (S): HA 4.630 4.630 4.441 0.189 RESID 10 (S): C 174.190 174.190 175.132 -0.942 RESID 10 (S): CA 55.360 55.360 56.171 -0.811 RESID 10 (S): CB 64.550 64.550 61.976 2.574 RESID 10 (S): H 7.450 7.450 8.627 -1.177 RESID 11 (A): N 129.980 129.980 125.421 4.559 RESID 11 (A): HA 4.496 4.496 3.943 0.553 RESID 11 (A): C 178.510 178.510 179.037 -0.527 RESID 11 (A): CA 54.810 54.810 54.652 0.158 RESID 11 (A): CB 19.910 19.910 18.658 1.252 RESID 11 (A): H 9.210 9.210 8.155 1.055 RESID 12 (G): N 104.410 104.410 106.189 -1.779 RESID 12 (G): C 174.850 174.850 175.773 -0.923 RESID 12 (G): CA 44.450 44.450 46.333 -1.883 RESID 12 (G): H 8.190 8.190 8.763 -0.573 RESID 14 (C): HA 4.250 4.250 4.621 -0.371 RESID 14 (C): C 172.410 172.410 173.457 -1.047 RESID 14 (C): CA 59.750 59.750 58.276 1.474 RESID 14 (C): CB 39.130 39.130 31.032 8.098 RESID 15 (F): N 116.000 116.000 123.663 -7.663 RESID 15 (F): HA 4.380 4.380 4.651 -0.271 RESID 15 (F): C 174.300 174.300 173.587 0.713 RESID 15 (F): CA 56.830 56.830 57.750 -0.920 RESID 15 (F): CB 39.440 39.440 40.133 -0.693 RESID 15 (F): H 7.960 7.960 8.783 -0.823 RESID 16 (A): N 125.630 125.630 129.539 -3.909 RESID 16 (A): HA 4.320 4.320 4.372 -0.052 RESID 16 (A): C 174.300 174.300 174.710 -0.410 RESID 16 (A): CA 50.130 50.130 51.456 -1.326 RESID 16 (A): CB 19.180 19.180 21.702 -2.522 RESID 16 (A): H 7.800 7.800 7.782 0.018 RESID 17 (F): N 116.330 116.330 122.563 -6.233 RESID 17 (F): HA 4.390 4.390 4.901 -0.511 RESID 17 (F): C 175.310 175.310 173.895 1.415 RESID 17 (F): CA 57.160 57.160 56.038 1.122 RESID 17 (F): CB 39.380 39.380 40.531 -1.151 RESID 17 (F): H 7.330 7.330 8.398 -1.068 RESID 18 (V): N 122.890 122.890 124.734 -1.844 RESID 18 (V): HA 4.475 4.475 4.349 0.126 RESID 18 (V): C 173.590 173.590 173.412 0.178 RESID 18 (V): CA 58.900 58.900 58.385 0.515 RESID 18 (V): CB 33.900 33.900 33.620 0.281 RESID 18 (V): H 8.680 8.680 8.456 0.224 RESID 19 (P): HA 4.275 4.275 4.565 -0.290 RESID 19 (P): C 176.940 176.940 176.404 0.536 RESID 19 (P): CA 64.060 64.060 62.641 1.419 RESID 19 (P): CB 31.710 31.710 31.061 0.649 RESID 20 (S): N 120.230 120.230 119.244 0.986 RESID 20 (S): HA 4.780 4.780 4.588 0.192 RESID 20 (S): C 170.900 170.900 172.995 -2.095 RESID 20 (S): CA 57.450 57.450 57.147 0.304 RESID 20 (S): CB 67.910 67.910 66.127 1.783 RESID 20 (S): H 8.390 8.390 7.815 0.575 RESID 21 (Y): N 118.220 118.220 118.690 -0.470 RESID 21 (Y): HA 5.600 5.600 5.036 0.564 RESID 21 (Y): C 173.770 173.770 175.228 -1.458 RESID 21 (Y): CA 57.740 57.740 58.286 -0.546 RESID 21 (Y): CB 42.660 42.660 41.865 0.795 RESID 21 (Y): H 9.020 9.020 8.560 0.460 RESID 22 (Y): N 119.260 119.260 123.766 -4.506 RESID 22 (Y): HA 5.110 5.110 4.945 0.165 RESID 22 (Y): C 172.610 172.610 173.778 -1.168 RESID 22 (Y): CA 55.380 55.380 56.525 -1.145 RESID 22 (Y): CB 41.550 41.550 43.002 -1.452 RESID 22 (Y): H 9.410 9.410 9.531 -0.121 RESID 23 (Y): N 123.200 123.200 124.434 -1.234 RESID 23 (Y): HA 4.382 4.382 5.076 -0.694 RESID 23 (Y): C 173.250 173.250 173.717 -0.467 RESID 23 (Y): CA 58.360 58.360 56.996 1.364 RESID 23 (Y): CB 39.570 39.570 41.119 -1.549 RESID 23 (Y): H 10.190 10.190 8.541 1.649 RESID 24 (N): N 126.280 126.280 127.300 -1.020 RESID 24 (N): HA 4.550 4.550 5.043 -0.493 RESID 24 (N): C 174.000 174.000 175.501 -1.501 RESID 24 (N): CA 51.360 51.360 51.926 -0.566 RESID 24 (N): CB 40.040 40.040 39.284 0.756 RESID 24 (N): H 7.890 7.890 8.923 -1.033 RESID 25 (Q): N 122.760 122.760 124.369 -1.609 RESID 25 (Q): HA 3.691 3.691 3.648 0.043 RESID 25 (Q): C 175.670 175.670 175.914 -0.244 RESID 25 (Q): CA 57.480 57.480 57.974 -0.494 RESID 25 (Q): CB 28.120 28.120 27.654 0.466 RESID 25 (Q): H 8.440 8.440 8.497 -0.057 RESID 26 (Y): N 119.190 119.190 118.333 0.857 RESID 26 (Y): HA 4.160 4.160 4.312 -0.152 RESID 26 (Y): C 176.520 176.520 177.458 -0.938 RESID 26 (Y): CA 60.170 60.170 59.755 0.415 RESID 26 (Y): CB 36.880 36.880 38.124 -1.244 RESID 26 (Y): H 7.810 7.810 7.934 -0.124 RESID 27 (S): N 109.600 109.600 112.157 -2.557 RESID 27 (S): HA 4.330 4.330 4.469 -0.139 RESID 27 (S): C 174.830 174.830 174.027 0.803 RESID 27 (S): CA 57.490 57.490 57.654 -0.164 RESID 27 (S): CB 64.640 64.640 64.046 0.594 RESID 27 (S): H 7.350 7.350 7.697 -0.347 RESID 28 (N): N 119.830 119.830 118.915 0.915 RESID 28 (N): HA 4.060 4.060 4.355 -0.295 RESID 28 (N): C 173.040 173.040 174.071 -1.031 RESID 28 (N): CA 53.830 53.830 54.432 -0.602 RESID 28 (N): CB 37.400 37.400 37.830 -0.430 RESID 28 (N): H 7.930 7.930 7.700 0.230 RESID 29 (T): N 103.070 103.070 111.124 -8.054 RESID 29 (T): HA 4.441 4.441 4.695 -0.254 RESID 29 (T): C 172.980 172.980 172.168 0.812 RESID 29 (T): CA 58.920 58.920 61.032 -2.112 RESID 29 (T): CB 73.260 73.260 71.304 1.956 RESID 29 (T): H 6.990 6.990 7.622 -0.632 RESID 30 (C): N 118.340 118.340 120.024 -1.684 RESID 30 (C): HA 5.462 5.462 5.471 -0.009 RESID 30 (C): C 173.320 173.320 173.794 -0.474 RESID 30 (C): CA 57.750 57.750 57.807 -0.057 RESID 30 (C): CB 50.680 50.680 31.926 18.754 RESID 30 (C): H 8.954 8.954 8.693 0.261 RESID 31 (H): N 118.930 118.930 120.327 -1.397 RESID 31 (H): HA 4.780 4.780 5.122 -0.342 RESID 31 (H): C 172.790 172.790 173.734 -0.944 RESID 31 (H): CA 53.530 53.530 55.614 -2.084 RESID 31 (H): CB 33.040 33.040 33.238 -0.198 RESID 31 (H): H 9.010 9.010 9.374 -0.364 RESID 32 (S): N 117.600 117.600 120.152 -2.552 RESID 32 (S): HA 4.700 4.700 4.149 0.551 RESID 32 (S): C 174.930 174.930 173.644 1.286 RESID 32 (S): CA 57.980 57.980 58.508 -0.528 RESID 32 (S): CB 64.440 64.440 63.417 1.023 RESID 32 (S): H 8.740 8.740 8.246 0.494 RESID 33 (F): N 120.690 120.690 119.714 0.976 RESID 33 (F): HA 4.790 4.790 4.974 -0.184 RESID 33 (F): C 171.810 171.810 173.652 -1.842 RESID 33 (F): CA 56.200 56.200 55.714 0.486 RESID 33 (F): CB 40.230 40.230 41.185 -0.955 RESID 33 (F): H 8.830 8.830 8.793 0.037 RESID 34 (T): N 116.650 116.650 112.714 3.936 RESID 34 (T): HA 3.965 3.965 4.454 -0.489 RESID 34 (T): C 172.600 172.600 172.785 -0.185 RESID 34 (T): CA 61.980 61.980 61.238 0.742 RESID 34 (T): CB 68.530 68.530 69.376 -0.846 RESID 34 (T): H 8.400 8.400 8.424 -0.024 RESID 35 (Y): N 127.790 127.790 125.835 1.955 RESID 35 (Y): HA 4.500 4.500 4.739 -0.239 RESID 35 (Y): C 174.200 174.200 173.604 0.596 RESID 35 (Y): CA 55.130 55.130 57.163 -2.034 RESID 35 (Y): CB 39.650 39.650 41.472 -1.822 RESID 35 (Y): H 8.010 8.010 7.979 0.031 RESID 39 (G): N 103.730 103.730 109.354 -5.624 RESID 39 (G): C 175.700 175.700 173.864 1.836 RESID 39 (G): CA 45.370 45.370 44.516 0.854 RESID 39 (G): H 8.500 8.500 8.226 0.274 RESID 40 (G): N 110.170 110.170 111.206 -1.036 RESID 40 (G): C 173.140 173.140 173.204 -0.064 RESID 40 (G): CA 44.320 44.320 44.882 -0.562 RESID 40 (G): H 8.670 8.670 8.376 0.294 RESID 41 (N): N 116.960 116.960 117.701 -0.741 RESID 41 (N): HA 4.560 4.560 4.992 -0.432 RESID 41 (N): C 173.670 173.670 175.991 -2.321 RESID 41 (N): CA 51.850 51.850 52.458 -0.608 RESID 41 (N): CB 40.230 40.230 41.389 -1.159 RESID 41 (N): H 8.790 8.790 8.738 0.052 RESID 42 (A): N 113.290 113.290 122.933 -9.643 RESID 42 (A): HA 3.720 3.720 4.152 -0.432 RESID 42 (A): C 177.220 177.220 178.352 -1.132 RESID 42 (A): CA 52.810 52.810 54.761 -1.950 RESID 42 (A): CB 17.980 17.980 18.521 -0.541 RESID 42 (A): H 7.590 7.590 8.706 -1.116 RESID 43 (N): N 117.710 117.710 116.041 1.669 RESID 43 (N): HA 4.700 4.700 4.675 0.025 RESID 43 (N): C 173.660 173.660 175.499 -1.839 RESID 43 (N): CA 50.630 50.630 54.542 -3.912 RESID 43 (N): CB 34.840 34.840 38.000 -3.160 RESID 43 (N): H 7.900 7.900 8.190 -0.290 RESID 44 (R): N 120.690 120.690 121.346 -0.656 RESID 44 (R): HA 4.692 4.692 4.304 0.388 RESID 44 (R): C 173.530 173.530 175.032 -1.502 RESID 44 (R): CA 56.660 56.660 57.145 -0.485 RESID 44 (R): CB 31.450 31.450 29.741 1.709 RESID 44 (R): H 6.860 6.860 7.703 -0.843 RESID 45 (F): N 123.690 123.690 124.107 -0.417 RESID 45 (F): HA 4.810 4.810 4.880 -0.070 RESID 45 (F): C 175.420 175.420 175.412 0.008 RESID 45 (F): CA 55.670 55.670 56.596 -0.926 RESID 45 (F): CB 43.790 43.790 43.408 0.382 RESID 45 (F): H 9.340 9.340 8.449 0.891 RESID 46 (R): N 120.920 120.920 118.352 2.568 RESID 46 (R): HA 4.397 4.397 4.447 -0.050 RESID 46 (R): C 176.560 176.560 176.233 0.327 RESID 46 (R): CA 58.210 58.210 55.864 2.346 RESID 46 (R): CB 30.900 30.900 30.505 0.396 RESID 46 (R): H 9.080 9.080 8.624 0.456 RESID 47 (T): N 102.800 102.800 111.927 -9.127 RESID 47 (T): HA 4.660 4.660 4.335 0.325 RESID 47 (T): C 174.110 174.110 173.589 0.521 RESID 47 (T): CA 58.170 58.170 59.968 -1.798 RESID 47 (T): CB 72.380 72.380 70.627 1.753 RESID 47 (T): H 7.230 7.230 7.482 -0.252 RESID 48 (I): N 123.200 123.200 124.723 -1.523 RESID 48 (I): HA 2.901 2.901 3.574 -0.673 RESID 48 (I): C 176.420 176.420 176.059 0.361 RESID 48 (I): CA 64.000 64.000 63.534 0.466 RESID 48 (I): CB 37.060 37.060 37.955 -0.895 RESID 48 (I): H 8.110 8.110 7.901 0.209 RESID 49 (D): N 119.560 119.560 119.861 -0.301 RESID 49 (D): HA 4.130 4.130 4.293 -0.163 RESID 49 (D): C 177.740 177.740 178.261 -0.521 RESID 49 (D): CA 56.690 56.690 58.364 -1.673 RESID 49 (D): CB 39.970 39.970 40.708 -0.738 RESID 49 (D): H 7.700 7.700 7.729 -0.029 RESID 50 (E): N 117.720 117.720 119.509 -1.789 RESID 50 (E): HA 3.710 3.710 4.318 -0.608 RESID 50 (E): C 177.550 177.550 178.725 -1.175 RESID 50 (E): CA 58.550 58.550 58.798 -0.248 RESID 50 (E): CB 29.190 29.190 29.899 -0.709 RESID 50 (E): H 7.410 7.410 7.602 -0.192 RESID 51 (C): N 120.260 120.260 120.108 0.152 RESID 51 (C): HA 1.650 1.650 3.588 -1.938 RESID 51 (C): C 175.070 175.070 176.407 -1.337 RESID 51 (C): CA 59.120 59.120 61.742 -2.622 RESID 51 (C): CB 43.000 43.000 26.397 16.603 RESID 51 (C): H 6.760 6.760 8.238 -1.478 RESID 52 (N): N 120.160 120.160 119.259 0.901 RESID 52 (N): HA 4.090 4.090 4.468 -0.378 RESID 52 (N): C 177.820 177.820 177.637 0.183 RESID 52 (N): CA 55.060 55.060 56.142 -1.082 RESID 52 (N): CB 37.500 37.500 38.195 -0.695 RESID 52 (N): H 8.650 8.650 8.644 0.006 RESID 53 (R): N 117.000 117.000 118.546 -1.546 RESID 53 (R): HA 3.770 3.770 4.071 -0.301 RESID 53 (R): C 177.360 177.360 177.682 -0.322 RESID 53 (R): CA 58.490 58.490 58.711 -0.221 RESID 53 (R): CB 30.180 30.180 29.349 0.832 RESID 53 (R): H 7.900 7.900 7.570 0.330 RESID 54 (T): N 112.080 112.080 112.294 -0.214 RESID 54 (T): HA 3.838 3.838 4.486 -0.648 RESID 54 (T): C 174.990 174.990 174.517 0.473 RESID 54 (T): CA 65.740 65.740 63.801 1.938 RESID 54 (T): CB 68.870 68.870 70.156 -1.286 RESID 54 (T): H 7.260 7.260 7.836 -0.576 RESID 55 (C): N 112.540 112.540 117.320 -4.780 RESID 55 (C): HA 4.400 4.400 4.455 -0.055 RESID 55 (C): C 172.940 172.940 174.008 -1.068 RESID 55 (C): CA 54.230 54.230 58.602 -4.372 RESID 55 (C): CB 42.930 42.930 29.413 13.517 RESID 55 (C): H 7.590 7.590 7.537 0.053 RESID 56 (V): N 119.720 119.720 123.710 -3.990 RESID 56 (V): HA 3.631 3.631 4.484 -0.853 RESID 56 (V): C 176.710 176.710 176.422 0.288 RESID 56 (V): CA 64.540 64.540 62.754 1.786 RESID 56 (V): CB 30.970 30.970 30.846 0.124 RESID 56 (V): H 7.280 7.280 7.863 -0.583 N HA C CA CB H RESID 3 (R): -0.206 -0.336 2.818 0.419 0.324 -0.231 RESID 4 (F): -2.502 -0.354 -0.267 1.194 -0.807 -0.221 RESID 5 (C): -0.280 -0.062 -1.230 -2.104 13.358 -0.224 RESID 6 (E): -7.503 -0.163 0.095 -0.103 -0.692 -0.682 RESID 7 (L): -2.021 -0.210 0.489 0.484 -0.227 -0.127 RESID 8 (A): 2.057 -0.413 -0.849 1.421 -2.597 0.008 RESID 9 (P): ----- -0.484 0.221 -1.412 -1.676 ----- RESID 10 (S): -10.544 0.189 -0.942 -0.811 2.574 -1.177 RESID 11 (A): 4.559 0.553 -0.527 0.158 1.252 1.055 RESID 12 (G): -1.779 ----- -0.923 -1.883 ----- -0.573 RESID 14 (C): ----- -0.371 -1.047 1.474 8.098 ----- RESID 15 (F): -7.663 -0.271 0.713 -0.920 -0.693 -0.823 RESID 16 (A): -3.909 -0.052 -0.410 -1.326 -2.522 0.018 RESID 17 (F): -6.233 -0.511 1.415 1.122 -1.151 -1.068 RESID 18 (V): -1.844 0.126 0.178 0.515 0.281 0.224 RESID 19 (P): ----- -0.290 0.536 1.419 0.649 ----- RESID 20 (S): 0.986 0.192 -2.095 0.304 1.783 0.575 RESID 21 (Y): -0.470 0.564 -1.458 -0.546 0.795 0.460 RESID 22 (Y): -4.506 0.165 -1.168 -1.145 -1.452 -0.121 RESID 23 (Y): -1.234 -0.694 -0.467 1.364 -1.549 1.649 RESID 24 (N): -1.020 -0.493 -1.501 -0.566 0.756 -1.033 RESID 25 (Q): -1.609 0.043 -0.244 -0.494 0.466 -0.057 RESID 26 (Y): 0.857 -0.152 -0.938 0.415 -1.244 -0.124 RESID 27 (S): -2.557 -0.139 0.803 -0.164 0.594 -0.347 RESID 28 (N): 0.915 -0.295 -1.031 -0.602 -0.430 0.230 RESID 29 (T): -8.054 -0.254 0.812 -2.112 1.956 -0.632 RESID 30 (C): -1.684 -0.009 -0.474 -0.057 18.754 0.261 RESID 31 (H): -1.397 -0.342 -0.944 -2.084 -0.198 -0.364 RESID 32 (S): -2.552 0.551 1.286 -0.528 1.023 0.494 RESID 33 (F): 0.976 -0.184 -1.842 0.486 -0.955 0.037 RESID 34 (T): 3.936 -0.489 -0.185 0.742 -0.846 -0.024 RESID 35 (Y): 1.955 -0.239 0.596 -2.034 -1.822 0.031 RESID 39 (G): -5.624 ----- 1.836 0.854 ----- 0.274 RESID 40 (G): -1.036 ----- -0.064 -0.562 ----- 0.294 RESID 41 (N): -0.741 -0.432 -2.321 -0.608 -1.159 0.052 RESID 42 (A): -9.643 -0.432 -1.132 -1.950 -0.541 -1.116 RESID 43 (N): 1.669 0.025 -1.839 -3.912 -3.160 -0.290 RESID 44 (R): -0.656 0.388 -1.502 -0.485 1.709 -0.843 RESID 45 (F): -0.417 -0.070 0.008 -0.926 0.382 0.891 RESID 46 (R): 2.568 -0.050 0.327 2.346 0.396 0.456 RESID 47 (T): -9.127 0.325 0.521 -1.798 1.753 -0.252 RESID 48 (I): -1.523 -0.673 0.361 0.466 -0.895 0.209 RESID 49 (D): -0.301 -0.163 -0.521 -1.673 -0.738 -0.029 RESID 50 (E): -1.789 -0.608 -1.175 -0.248 -0.709 -0.192 RESID 51 (C): 0.152 -1.938 -1.337 -2.622 16.603 -1.478 RESID 52 (N): 0.901 -0.378 0.183 -1.082 -0.695 0.006 RESID 53 (R): -1.546 -0.301 -0.322 -0.221 0.832 0.330 RESID 54 (T): -0.214 -0.648 0.473 1.938 -1.286 -0.576 RESID 55 (C): -4.780 -0.055 -1.068 -4.372 13.517 0.053 RESID 56 (V): -3.990 -0.853 0.288 1.786 0.124 -0.583 DATA CS_STAT_INFO N RMS: 3.916 ppm Count: 47 Average Difference: 1.903 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 54 Average Difference: 0.178 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 51 Average Difference: 0.311 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 51 Average Difference: 0.391 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 4.842 ppm Count: 48 Average Difference: -1.242 +/- 4.730 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 47 Average Difference: 0.119 +/- 0.597 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.461 -0.444 RESID 2 (P): C 177.920 177.920 177.616 0.304 RESID 2 (P): CA 62.800 62.800 62.430 0.370 RESID 2 (P): CB 32.050 32.050 32.612 -0.562 RESID 3 (R): N 122.340 122.340 123.841 -1.501 RESID 3 (R): HA 3.786 3.786 4.121 -0.335 RESID 3 (R): C 178.950 178.950 178.400 0.550 RESID 3 (R): CA 58.410 58.410 58.141 0.269 RESID 3 (R): CB 29.220 29.220 29.392 -0.172 RESID 3 (R): H 8.550 8.550 8.769 -0.219 RESID 4 (F): N 113.010 113.010 117.076 -4.066 RESID 4 (F): HA 4.300 4.300 4.461 -0.161 RESID 4 (F): C 176.070 176.070 176.675 -0.605 RESID 4 (F): CA 58.220 58.220 58.559 -0.339 RESID 4 (F): CB 37.310 37.310 37.840 -0.530 RESID 4 (F): H 7.150 7.150 7.841 -0.691 RESID 5 (C): N 118.600 118.600 118.075 0.525 RESID 5 (C): HA 4.130 4.130 4.175 -0.045 RESID 5 (C): C 173.450 173.450 175.027 -1.577 RESID 5 (C): CA 57.960 57.960 60.690 -2.730 RESID 5 (C): CB 39.210 39.210 25.667 13.543 RESID 5 (C): H 7.090 7.090 7.488 -0.398 RESID 6 (E): N 110.710 110.710 118.724 -8.014 RESID 6 (E): HA 4.182 4.182 4.396 -0.214 RESID 6 (E): C 176.310 176.310 176.376 -0.066 RESID 6 (E): CA 55.510 55.510 55.860 -0.350 RESID 6 (E): CB 28.160 28.160 29.246 -1.086 RESID 6 (E): H 7.300 7.300 7.627 -0.327 RESID 7 (L): N 119.090 119.090 121.233 -2.143 RESID 7 (L): HA 4.160 4.160 4.302 -0.142 RESID 7 (L): C 176.630 176.630 176.271 0.359 RESID 7 (L): CA 54.510 54.510 54.181 0.329 RESID 7 (L): CB 42.330 42.330 42.385 -0.055 RESID 7 (L): H 7.210 7.210 7.339 -0.129 RESID 8 (A): N 124.490 124.490 122.229 2.261 RESID 8 (A): HA 4.250 4.250 4.706 -0.456 RESID 8 (A): C 174.710 174.710 176.240 -1.530 RESID 8 (A): CA 50.210 50.210 49.063 1.147 RESID 8 (A): CB 16.930 16.930 19.466 -2.536 RESID 8 (A): H 8.280 8.280 8.304 -0.024 RESID 9 (P): HA 4.180 4.180 4.794 -0.614 RESID 9 (P): C 176.700 176.700 176.087 0.613 RESID 9 (P): CA 61.490 61.490 62.759 -1.269 RESID 9 (P): CB 30.360 30.360 30.498 -0.138 RESID 10 (S): N 112.100 112.100 117.939 -5.839 RESID 10 (S): HA 4.630 4.630 4.372 0.258 RESID 10 (S): C 174.190 174.190 175.447 -1.257 RESID 10 (S): CA 55.360 55.360 57.583 -2.223 RESID 10 (S): CB 64.550 64.550 63.095 1.455 RESID 10 (S): H 7.450 7.450 8.132 -0.682 RESID 11 (A): N 129.980 129.980 130.414 -0.434 RESID 11 (A): HA 4.496 4.496 4.022 0.474 RESID 11 (A): C 178.510 178.510 178.083 0.427 RESID 11 (A): CA 54.810 54.810 53.784 1.026 RESID 11 (A): CB 19.910 19.910 18.845 1.065 RESID 11 (A): H 9.210 9.210 8.252 0.958 RESID 12 (G): N 104.410 104.410 103.652 0.758 RESID 12 (G): C 174.850 174.850 175.631 -0.781 RESID 12 (G): CA 44.450 44.450 45.099 -0.649 RESID 12 (G): H 8.190 8.190 8.300 -0.110 RESID 14 (C): HA 4.250 4.250 4.652 -0.402 RESID 14 (C): C 172.410 172.410 173.106 -0.696 RESID 14 (C): CA 59.750 59.750 58.133 1.617 RESID 14 (C): CB 39.130 39.130 29.058 10.072 RESID 15 (F): N 116.000 116.000 127.819 -11.819 RESID 15 (F): HA 4.380 4.380 4.815 -0.435 RESID 15 (F): C 174.300 174.300 174.247 0.053 RESID 15 (F): CA 56.830 56.830 58.511 -1.681 RESID 15 (F): CB 39.440 39.440 39.278 0.162 RESID 15 (F): H 7.960 7.960 8.792 -0.832 RESID 16 (A): N 125.630 125.630 130.605 -4.975 RESID 16 (A): HA 4.320 4.320 4.470 -0.150 RESID 16 (A): C 174.300 174.300 175.257 -0.957 RESID 16 (A): CA 50.130 50.130 51.755 -1.625 RESID 16 (A): CB 19.180 19.180 22.300 -3.120 RESID 16 (A): H 7.800 7.800 7.768 0.032 RESID 17 (F): N 116.330 116.330 122.081 -5.751 RESID 17 (F): HA 4.390 4.390 4.774 -0.384 RESID 17 (F): C 175.310 175.310 173.743 1.567 RESID 17 (F): CA 57.160 57.160 55.516 1.645 RESID 17 (F): CB 39.380 39.380 40.124 -0.744 RESID 17 (F): H 7.330 7.330 8.216 -0.886 RESID 18 (V): N 122.890 122.890 124.519 -1.629 RESID 18 (V): HA 4.475 4.475 4.463 0.012 RESID 18 (V): C 173.590 173.590 173.305 0.285 RESID 18 (V): CA 58.900 58.900 58.063 0.837 RESID 18 (V): CB 33.900 33.900 34.743 -0.843 RESID 18 (V): H 8.680 8.680 8.746 -0.066 RESID 19 (P): HA 4.275 4.275 4.666 -0.391 RESID 19 (P): C 176.940 176.940 176.292 0.648 RESID 19 (P): CA 64.060 64.060 62.586 1.474 RESID 19 (P): CB 31.710 31.710 31.352 0.358 RESID 20 (S): N 120.230 120.230 118.181 2.049 RESID 20 (S): HA 4.780 4.780 4.712 0.068 RESID 20 (S): C 170.900 170.900 172.853 -1.953 RESID 20 (S): CA 57.450 57.450 56.184 1.266 RESID 20 (S): CB 67.910 67.910 66.019 1.891 RESID 20 (S): H 8.390 8.390 8.473 -0.083 RESID 21 (Y): N 118.220 118.220 119.645 -1.425 RESID 21 (Y): HA 5.600 5.600 4.880 0.720 RESID 21 (Y): C 173.770 173.770 174.657 -0.887 RESID 21 (Y): CA 57.740 57.740 57.995 -0.255 RESID 21 (Y): CB 42.660 42.660 41.796 0.864 RESID 21 (Y): H 9.020 9.020 8.263 0.757 RESID 22 (Y): N 119.260 119.260 125.255 -5.995 RESID 22 (Y): HA 5.110 5.110 4.616 0.494 RESID 22 (Y): C 172.610 172.610 173.935 -1.325 RESID 22 (Y): CA 55.380 55.380 56.285 -0.905 RESID 22 (Y): CB 41.550 41.550 41.710 -0.160 RESID 22 (Y): H 9.410 9.410 9.621 -0.211 RESID 23 (Y): N 123.200 123.200 129.124 -5.924 RESID 23 (Y): HA 4.382 4.382 4.691 -0.309 RESID 23 (Y): C 173.250 173.250 174.495 -1.245 RESID 23 (Y): CA 58.360 58.360 57.938 0.422 RESID 23 (Y): CB 39.570 39.570 39.646 -0.076 RESID 23 (Y): H 10.190 10.190 9.021 1.169 RESID 24 (N): N 126.280 126.280 127.559 -1.279 RESID 24 (N): HA 4.550 4.550 4.894 -0.344 RESID 24 (N): C 174.000 174.000 175.303 -1.303 RESID 24 (N): CA 51.360 51.360 51.964 -0.604 RESID 24 (N): CB 40.040 40.040 39.143 0.897 RESID 24 (N): H 7.890 7.890 8.593 -0.703 RESID 25 (Q): N 122.760 122.760 122.315 0.445 RESID 25 (Q): HA 3.691 3.691 3.621 0.070 RESID 25 (Q): C 175.670 175.670 177.067 -1.397 RESID 25 (Q): CA 57.480 57.480 58.326 -0.846 RESID 25 (Q): CB 28.120 28.120 27.605 0.515 RESID 25 (Q): H 8.440 8.440 8.051 0.389 RESID 26 (Y): N 119.190 119.190 119.975 -0.785 RESID 26 (Y): HA 4.160 4.160 4.214 -0.054 RESID 26 (Y): C 176.520 176.520 176.984 -0.464 RESID 26 (Y): CA 60.170 60.170 60.221 -0.051 RESID 26 (Y): CB 36.880 36.880 37.744 -0.864 RESID 26 (Y): H 7.810 7.810 7.656 0.154 RESID 27 (S): N 109.600 109.600 113.032 -3.432 RESID 27 (S): HA 4.330 4.330 4.485 -0.155 RESID 27 (S): C 174.830 174.830 173.910 0.920 RESID 27 (S): CA 57.490 57.490 57.701 -0.211 RESID 27 (S): CB 64.640 64.640 63.874 0.766 RESID 27 (S): H 7.350 7.350 7.836 -0.486 RESID 28 (N): N 119.830 119.830 119.194 0.636 RESID 28 (N): HA 4.060 4.060 4.278 -0.218 RESID 28 (N): C 173.040 173.040 173.831 -0.791 RESID 28 (N): CA 53.830 53.830 54.505 -0.675 RESID 28 (N): CB 37.400 37.400 37.882 -0.482 RESID 28 (N): H 7.930 7.930 7.957 -0.027 RESID 29 (T): N 103.070 103.070 112.216 -9.146 RESID 29 (T): HA 4.441 4.441 4.678 -0.237 RESID 29 (T): C 172.980 172.980 171.935 1.045 RESID 29 (T): CA 58.920 58.920 61.618 -2.698 RESID 29 (T): CB 73.260 73.260 70.745 2.515 RESID 29 (T): H 6.990 6.990 7.635 -0.645 RESID 30 (C): N 118.340 118.340 118.883 -0.543 RESID 30 (C): HA 5.462 5.462 5.447 0.015 RESID 30 (C): C 173.320 173.320 173.550 -0.230 RESID 30 (C): CA 57.750 57.750 57.580 0.171 RESID 30 (C): CB 50.680 50.680 31.638 19.042 RESID 30 (C): H 8.954 8.954 8.632 0.322 RESID 31 (H): N 118.930 118.930 120.363 -1.433 RESID 31 (H): HA 4.780 4.780 5.068 -0.288 RESID 31 (H): C 172.790 172.790 173.832 -1.042 RESID 31 (H): CA 53.530 53.530 55.601 -2.071 RESID 31 (H): CB 33.040 33.040 32.936 0.104 RESID 31 (H): H 9.010 9.010 9.553 -0.543 RESID 32 (S): N 117.600 117.600 120.817 -3.217 RESID 32 (S): HA 4.700 4.700 4.368 0.332 RESID 32 (S): C 174.930 174.930 173.893 1.037 RESID 32 (S): CA 57.980 57.980 60.006 -2.026 RESID 32 (S): CB 64.440 64.440 63.297 1.143 RESID 32 (S): H 8.740 8.740 8.281 0.459 RESID 33 (F): N 120.690 120.690 121.446 -0.756 RESID 33 (F): HA 4.790 4.790 5.040 -0.250 RESID 33 (F): C 171.810 171.810 173.551 -1.741 RESID 33 (F): CA 56.200 56.200 56.078 0.122 RESID 33 (F): CB 40.230 40.230 41.504 -1.274 RESID 33 (F): H 8.830 8.830 9.089 -0.259 RESID 34 (T): N 116.650 116.650 111.724 4.926 RESID 34 (T): HA 3.965 3.965 4.201 -0.236 RESID 34 (T): C 172.600 172.600 172.486 0.114 RESID 34 (T): CA 61.980 61.980 60.815 1.165 RESID 34 (T): CB 68.530 68.530 69.739 -1.209 RESID 34 (T): H 8.400 8.400 8.173 0.227 RESID 35 (Y): N 127.790 127.790 125.333 2.457 RESID 35 (Y): HA 4.500 4.500 4.668 -0.168 RESID 35 (Y): C 174.200 174.200 174.187 0.013 RESID 35 (Y): CA 55.130 55.130 56.925 -1.795 RESID 35 (Y): CB 39.650 39.650 42.459 -2.809 RESID 35 (Y): H 8.010 8.010 8.342 -0.332 RESID 39 (G): N 103.730 103.730 108.641 -4.911 RESID 39 (G): C 175.700 175.700 172.600 3.100 RESID 39 (G): CA 45.370 45.370 44.190 1.180 RESID 39 (G): H 8.500 8.500 7.478 1.022 RESID 40 (G): N 110.170 110.170 108.602 1.568 RESID 40 (G): C 173.140 173.140 172.543 0.597 RESID 40 (G): CA 44.320 44.320 44.496 -0.176 RESID 40 (G): H 8.670 8.670 7.736 0.934 RESID 41 (N): N 116.960 116.960 117.823 -0.863 RESID 41 (N): HA 4.560 4.560 4.996 -0.436 RESID 41 (N): C 173.670 173.670 175.988 -2.318 RESID 41 (N): CA 51.850 51.850 52.127 -0.278 RESID 41 (N): CB 40.230 40.230 39.765 0.465 RESID 41 (N): H 8.790 8.790 8.797 -0.007 RESID 42 (A): N 113.290 113.290 122.358 -9.068 RESID 42 (A): HA 3.720 3.720 4.076 -0.356 RESID 42 (A): C 177.220 177.220 178.264 -1.044 RESID 42 (A): CA 52.810 52.810 54.645 -1.835 RESID 42 (A): CB 17.980 17.980 18.389 -0.409 RESID 42 (A): H 7.590 7.590 8.635 -1.045 RESID 43 (N): N 117.710 117.710 115.383 2.327 RESID 43 (N): HA 4.700 4.700 4.704 -0.004 RESID 43 (N): C 173.660 173.660 175.291 -1.631 RESID 43 (N): CA 50.630 50.630 53.705 -3.075 RESID 43 (N): CB 34.840 34.840 37.959 -3.119 RESID 43 (N): H 7.900 7.900 8.174 -0.274 RESID 44 (R): N 120.690 120.690 120.087 0.603 RESID 44 (R): HA 4.692 4.692 4.158 0.534 RESID 44 (R): C 173.530 173.530 175.069 -1.539 RESID 44 (R): CA 56.660 56.660 57.036 -0.376 RESID 44 (R): CB 31.450 31.450 30.056 1.394 RESID 44 (R): H 6.860 6.860 7.292 -0.432 RESID 45 (F): N 123.690 123.690 122.452 1.238 RESID 45 (F): HA 4.810 4.810 4.861 -0.051 RESID 45 (F): C 175.420 175.420 174.165 1.255 RESID 45 (F): CA 55.670 55.670 56.972 -1.302 RESID 45 (F): CB 43.790 43.790 43.181 0.609 RESID 45 (F): H 9.340 9.340 8.049 1.291 RESID 46 (R): N 120.920 120.920 117.437 3.483 RESID 46 (R): HA 4.397 4.397 4.627 -0.230 RESID 46 (R): C 176.560 176.560 175.207 1.353 RESID 46 (R): CA 58.210 58.210 55.453 2.757 RESID 46 (R): CB 30.900 30.900 31.156 -0.256 RESID 46 (R): H 9.080 9.080 8.665 0.415 RESID 47 (T): N 102.800 102.800 112.677 -9.877 RESID 47 (T): HA 4.660 4.660 4.005 0.655 RESID 47 (T): C 174.110 174.110 173.449 0.661 RESID 47 (T): CA 58.170 58.170 59.648 -1.478 RESID 47 (T): CB 72.380 72.380 70.301 2.079 RESID 47 (T): H 7.230 7.230 7.320 -0.090 RESID 48 (I): N 123.200 123.200 125.544 -2.344 RESID 48 (I): HA 2.901 2.901 3.417 -0.516 RESID 48 (I): C 176.420 176.420 175.908 0.512 RESID 48 (I): CA 64.000 64.000 63.363 0.637 RESID 48 (I): CB 37.060 37.060 38.078 -1.018 RESID 48 (I): H 8.110 8.110 7.922 0.188 RESID 49 (D): N 119.560 119.560 119.426 0.134 RESID 49 (D): HA 4.130 4.130 4.284 -0.154 RESID 49 (D): C 177.740 177.740 178.708 -0.968 RESID 49 (D): CA 56.690 56.690 57.411 -0.721 RESID 49 (D): CB 39.970 39.970 39.997 -0.027 RESID 49 (D): H 7.700 7.700 7.694 0.006 RESID 50 (E): N 117.720 117.720 119.839 -2.119 RESID 50 (E): HA 3.710 3.710 4.285 -0.575 RESID 50 (E): C 177.550 177.550 178.468 -0.918 RESID 50 (E): CA 58.550 58.550 58.353 0.197 RESID 50 (E): CB 29.190 29.190 29.797 -0.607 RESID 50 (E): H 7.410 7.410 7.669 -0.259 RESID 51 (C): N 120.260 120.260 119.936 0.324 RESID 51 (C): HA 1.650 1.650 3.066 -1.416 RESID 51 (C): C 175.070 175.070 176.187 -1.117 RESID 51 (C): CA 59.120 59.120 61.162 -2.042 RESID 51 (C): CB 43.000 43.000 25.880 17.120 RESID 51 (C): H 6.760 6.760 7.734 -0.974 RESID 52 (N): N 120.160 120.160 119.754 0.406 RESID 52 (N): HA 4.090 4.090 4.372 -0.282 RESID 52 (N): C 177.820 177.820 177.600 0.220 RESID 52 (N): CA 55.060 55.060 56.232 -1.172 RESID 52 (N): CB 37.500 37.500 38.194 -0.694 RESID 52 (N): H 8.650 8.650 8.638 0.012 RESID 53 (R): N 117.000 117.000 118.226 -1.226 RESID 53 (R): HA 3.770 3.770 4.051 -0.281 RESID 53 (R): C 177.360 177.360 177.581 -0.221 RESID 53 (R): CA 58.490 58.490 58.701 -0.211 RESID 53 (R): CB 30.180 30.180 29.345 0.835 RESID 53 (R): H 7.900 7.900 7.517 0.383 RESID 54 (T): N 112.080 112.080 112.071 0.009 RESID 54 (T): HA 3.838 3.838 4.496 -0.658 RESID 54 (T): C 174.990 174.990 175.090 -0.100 RESID 54 (T): CA 65.740 65.740 64.188 1.552 RESID 54 (T): CB 68.870 68.870 70.453 -1.583 RESID 54 (T): H 7.260 7.260 7.533 -0.273 RESID 55 (C): N 112.540 112.540 118.093 -5.553 RESID 55 (C): HA 4.400 4.400 4.564 -0.164 RESID 55 (C): C 172.940 172.940 174.309 -1.369 RESID 55 (C): CA 54.230 54.230 58.487 -4.257 RESID 55 (C): CB 42.930 42.930 29.223 13.707 RESID 55 (C): H 7.590 7.590 8.212 -0.622 RESID 56 (V): N 119.720 119.720 123.051 -3.331 RESID 56 (V): HA 3.631 3.631 4.213 -0.582 RESID 56 (V): C 176.710 176.710 176.094 0.616 RESID 56 (V): CA 64.540 64.540 62.017 2.523 RESID 56 (V): CB 30.970 30.970 29.995 0.975 RESID 56 (V): H 7.280 7.280 8.049 -0.769 N HA C CA CB H RESID 3 (R): -1.501 -0.335 0.550 0.269 -0.172 -0.219 RESID 4 (F): -4.066 -0.161 -0.605 -0.339 -0.530 -0.691 RESID 5 (C): 0.525 -0.045 -1.577 -2.730 13.543 -0.398 RESID 6 (E): -8.014 -0.214 -0.066 -0.350 -1.086 -0.327 RESID 7 (L): -2.143 -0.142 0.359 0.329 -0.055 -0.129 RESID 8 (A): 2.261 -0.456 -1.530 1.147 -2.536 -0.024 RESID 9 (P): ----- -0.614 0.613 -1.269 -0.138 ----- RESID 10 (S): -5.839 0.258 -1.257 -2.223 1.455 -0.682 RESID 11 (A): -0.434 0.474 0.427 1.026 1.065 0.958 RESID 12 (G): 0.758 ----- -0.781 -0.649 ----- -0.110 RESID 14 (C): ----- -0.402 -0.696 1.617 10.072 ----- RESID 15 (F): -11.819 -0.435 0.053 -1.681 0.162 -0.832 RESID 16 (A): -4.975 -0.150 -0.957 -1.625 -3.120 0.032 RESID 17 (F): -5.751 -0.384 1.567 1.645 -0.744 -0.886 RESID 18 (V): -1.629 0.012 0.285 0.837 -0.843 -0.066 RESID 19 (P): ----- -0.391 0.648 1.474 0.358 ----- RESID 20 (S): 2.049 0.068 -1.953 1.266 1.891 -0.083 RESID 21 (Y): -1.425 0.720 -0.887 -0.255 0.864 0.757 RESID 22 (Y): -5.995 0.494 -1.325 -0.905 -0.160 -0.211 RESID 23 (Y): -5.924 -0.309 -1.245 0.422 -0.076 1.169 RESID 24 (N): -1.279 -0.344 -1.303 -0.604 0.897 -0.703 RESID 25 (Q): 0.445 0.070 -1.397 -0.846 0.515 0.389 RESID 26 (Y): -0.785 -0.054 -0.464 -0.051 -0.864 0.154 RESID 27 (S): -3.432 -0.155 0.920 -0.211 0.766 -0.486 RESID 28 (N): 0.636 -0.218 -0.791 -0.675 -0.482 -0.027 RESID 29 (T): -9.146 -0.237 1.045 -2.698 2.515 -0.645 RESID 30 (C): -0.543 0.015 -0.230 0.171 19.042 0.322 RESID 31 (H): -1.433 -0.288 -1.042 -2.071 0.104 -0.543 RESID 32 (S): -3.217 0.332 1.037 -2.026 1.143 0.459 RESID 33 (F): -0.756 -0.250 -1.741 0.122 -1.274 -0.259 RESID 34 (T): 4.926 -0.236 0.114 1.165 -1.209 0.227 RESID 35 (Y): 2.457 -0.168 0.013 -1.795 -2.809 -0.332 RESID 39 (G): -4.911 ----- 3.100 1.180 ----- 1.022 RESID 40 (G): 1.568 ----- 0.597 -0.176 ----- 0.934 RESID 41 (N): -0.863 -0.436 -2.318 -0.278 0.465 -0.007 RESID 42 (A): -9.068 -0.356 -1.044 -1.835 -0.409 -1.045 RESID 43 (N): 2.327 -0.004 -1.631 -3.075 -3.119 -0.274 RESID 44 (R): 0.603 0.534 -1.539 -0.376 1.394 -0.432 RESID 45 (F): 1.238 -0.051 1.255 -1.302 0.609 1.291 RESID 46 (R): 3.483 -0.230 1.353 2.757 -0.256 0.415 RESID 47 (T): -9.877 0.655 0.661 -1.478 2.079 -0.090 RESID 48 (I): -2.344 -0.516 0.512 0.637 -1.018 0.188 RESID 49 (D): 0.134 -0.154 -0.968 -0.721 -0.027 0.006 RESID 50 (E): -2.119 -0.575 -0.918 0.197 -0.607 -0.259 RESID 51 (C): 0.324 -1.416 -1.117 -2.042 17.120 -0.974 RESID 52 (N): 0.406 -0.282 0.220 -1.172 -0.694 0.012 RESID 53 (R): -1.226 -0.281 -0.221 -0.211 0.835 0.383 RESID 54 (T): 0.009 -0.658 -0.100 1.552 -1.583 -0.273 RESID 55 (C): -5.553 -0.164 -1.369 -4.257 13.707 -0.622 RESID 56 (V): -3.331 -0.582 0.616 2.523 0.975 -0.769 DATA CS_STAT_INFO N RMS: 4.196 ppm Count: 47 Average Difference: 2.027 +/- 3.714 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 54 Average Difference: 0.172 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 51 Average Difference: 0.291 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 51 Average Difference: 0.377 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 4.999 ppm Count: 48 Average Difference: -1.400 +/- 4.850 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 47 Average Difference: 0.078 +/- 0.570 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.396 -0.379 RESID 2 (P): C 177.920 177.920 177.505 0.415 RESID 2 (P): CA 62.800 62.800 62.349 0.452 RESID 2 (P): CB 32.050 32.050 32.725 -0.675 RESID 3 (R): N 122.340 122.340 121.440 0.900 RESID 3 (R): HA 3.786 3.786 4.265 -0.479 RESID 3 (R): C 178.950 178.950 177.881 1.069 RESID 3 (R): CA 58.410 58.410 57.726 0.684 RESID 3 (R): CB 29.220 29.220 29.502 -0.282 RESID 3 (R): H 8.550 8.550 8.786 -0.236 RESID 4 (F): N 113.010 113.010 117.498 -4.488 RESID 4 (F): HA 4.300 4.300 4.640 -0.340 RESID 4 (F): C 176.070 176.070 176.502 -0.432 RESID 4 (F): CA 58.220 58.220 58.210 0.010 RESID 4 (F): CB 37.310 37.310 38.152 -0.842 RESID 4 (F): H 7.150 7.150 7.730 -0.580 RESID 5 (C): N 118.600 118.600 117.167 1.433 RESID 5 (C): HA 4.130 4.130 4.061 0.069 RESID 5 (C): C 173.450 173.450 174.750 -1.300 RESID 5 (C): CA 57.960 57.960 60.451 -2.491 RESID 5 (C): CB 39.210 39.210 25.419 13.791 RESID 5 (C): H 7.090 7.090 7.291 -0.201 RESID 6 (E): N 110.710 110.710 118.076 -7.366 RESID 6 (E): HA 4.182 4.182 4.339 -0.157 RESID 6 (E): C 176.310 176.310 176.215 0.095 RESID 6 (E): CA 55.510 55.510 55.378 0.132 RESID 6 (E): CB 28.160 28.160 29.431 -1.271 RESID 6 (E): H 7.300 7.300 7.547 -0.247 RESID 7 (L): N 119.090 119.090 121.318 -2.228 RESID 7 (L): HA 4.160 4.160 4.246 -0.086 RESID 7 (L): C 176.630 176.630 175.900 0.730 RESID 7 (L): CA 54.510 54.510 54.484 0.025 RESID 7 (L): CB 42.330 42.330 42.656 -0.326 RESID 7 (L): H 7.210 7.210 7.150 0.060 RESID 8 (A): N 124.490 124.490 121.308 3.182 RESID 8 (A): HA 4.250 4.250 4.659 -0.409 RESID 8 (A): C 174.710 174.710 175.512 -0.802 RESID 8 (A): CA 50.210 50.210 48.899 1.311 RESID 8 (A): CB 16.930 16.930 19.232 -2.302 RESID 8 (A): H 8.280 8.280 8.228 0.052 RESID 9 (P): HA 4.180 4.180 4.736 -0.556 RESID 9 (P): C 176.700 176.700 176.678 0.022 RESID 9 (P): CA 61.490 61.490 62.706 -1.216 RESID 9 (P): CB 30.360 30.360 31.701 -1.341 RESID 10 (S): N 112.100 112.100 122.540 -10.440 RESID 10 (S): HA 4.630 4.630 4.383 0.247 RESID 10 (S): C 174.190 174.190 175.117 -0.927 RESID 10 (S): CA 55.360 55.360 58.782 -3.422 RESID 10 (S): CB 64.550 64.550 61.240 3.310 RESID 10 (S): H 7.450 7.450 8.368 -0.918 RESID 11 (A): N 129.980 129.980 125.706 4.274 RESID 11 (A): HA 4.496 4.496 4.121 0.375 RESID 11 (A): C 178.510 178.510 179.042 -0.532 RESID 11 (A): CA 54.810 54.810 53.765 1.045 RESID 11 (A): CB 19.910 19.910 18.961 0.949 RESID 11 (A): H 9.210 9.210 8.591 0.619 RESID 12 (G): N 104.410 104.410 104.998 -0.588 RESID 12 (G): C 174.850 174.850 175.549 -0.699 RESID 12 (G): CA 44.450 44.450 45.039 -0.589 RESID 12 (G): H 8.190 8.190 8.071 0.119 RESID 14 (C): HA 4.250 4.250 4.533 -0.283 RESID 14 (C): C 172.410 172.410 173.791 -1.381 RESID 14 (C): CA 59.750 59.750 59.556 0.194 RESID 14 (C): CB 39.130 39.130 28.140 10.990 RESID 15 (F): N 116.000 116.000 124.753 -8.753 RESID 15 (F): HA 4.380 4.380 4.401 -0.021 RESID 15 (F): C 174.300 174.300 174.820 -0.520 RESID 15 (F): CA 56.830 56.830 57.769 -0.939 RESID 15 (F): CB 39.440 39.440 39.200 0.240 RESID 15 (F): H 7.960 7.960 8.688 -0.728 RESID 16 (A): N 125.630 125.630 130.224 -4.594 RESID 16 (A): HA 4.320 4.320 4.663 -0.343 RESID 16 (A): C 174.300 174.300 175.519 -1.219 RESID 16 (A): CA 50.130 50.130 51.474 -1.344 RESID 16 (A): CB 19.180 19.180 21.519 -2.339 RESID 16 (A): H 7.800 7.800 7.711 0.089 RESID 17 (F): N 116.330 116.330 122.209 -5.879 RESID 17 (F): HA 4.390 4.390 4.742 -0.352 RESID 17 (F): C 175.310 175.310 174.070 1.240 RESID 17 (F): CA 57.160 57.160 55.293 1.867 RESID 17 (F): CB 39.380 39.380 41.006 -1.626 RESID 17 (F): H 7.330 7.330 8.416 -1.086 RESID 18 (V): N 122.890 122.890 124.639 -1.749 RESID 18 (V): HA 4.475 4.475 4.649 -0.174 RESID 18 (V): C 173.590 173.590 173.441 0.149 RESID 18 (V): CA 58.900 58.900 58.591 0.309 RESID 18 (V): CB 33.900 33.900 34.174 -0.274 RESID 18 (V): H 8.680 8.680 8.583 0.097 RESID 19 (P): HA 4.275 4.275 4.649 -0.374 RESID 19 (P): C 176.940 176.940 176.585 0.355 RESID 19 (P): CA 64.060 64.060 62.448 1.612 RESID 19 (P): CB 31.710 31.710 31.818 -0.108 RESID 20 (S): N 120.230 120.230 118.787 1.443 RESID 20 (S): HA 4.780 4.780 4.725 0.055 RESID 20 (S): C 170.900 170.900 172.957 -2.057 RESID 20 (S): CA 57.450 57.450 57.118 0.332 RESID 20 (S): CB 67.910 67.910 66.594 1.316 RESID 20 (S): H 8.390 8.390 7.916 0.474 RESID 21 (Y): N 118.220 118.220 118.926 -0.706 RESID 21 (Y): HA 5.600 5.600 5.096 0.504 RESID 21 (Y): C 173.770 173.770 175.191 -1.421 RESID 21 (Y): CA 57.740 57.740 58.243 -0.503 RESID 21 (Y): CB 42.660 42.660 42.159 0.501 RESID 21 (Y): H 9.020 9.020 8.940 0.080 RESID 22 (Y): N 119.260 119.260 125.444 -6.184 RESID 22 (Y): HA 5.110 5.110 4.680 0.430 RESID 22 (Y): C 172.610 172.610 173.898 -1.288 RESID 22 (Y): CA 55.380 55.380 56.099 -0.719 RESID 22 (Y): CB 41.550 41.550 41.474 0.076 RESID 22 (Y): H 9.410 9.410 9.633 -0.223 RESID 23 (Y): N 123.200 123.200 130.053 -6.853 RESID 23 (Y): HA 4.382 4.382 4.865 -0.483 RESID 23 (Y): C 173.250 173.250 174.431 -1.181 RESID 23 (Y): CA 58.360 58.360 58.117 0.243 RESID 23 (Y): CB 39.570 39.570 39.580 -0.010 RESID 23 (Y): H 10.190 10.190 9.185 1.005 RESID 24 (N): N 126.280 126.280 127.842 -1.562 RESID 24 (N): HA 4.550 4.550 4.913 -0.363 RESID 24 (N): C 174.000 174.000 175.199 -1.199 RESID 24 (N): CA 51.360 51.360 52.014 -0.654 RESID 24 (N): CB 40.040 40.040 39.349 0.691 RESID 24 (N): H 7.890 7.890 8.435 -0.545 RESID 25 (Q): N 122.760 122.760 123.135 -0.375 RESID 25 (Q): HA 3.691 3.691 3.648 0.043 RESID 25 (Q): C 175.670 175.670 176.894 -1.224 RESID 25 (Q): CA 57.480 57.480 58.468 -0.988 RESID 25 (Q): CB 28.120 28.120 27.872 0.249 RESID 25 (Q): H 8.440 8.440 8.239 0.201 RESID 26 (Y): N 119.190 119.190 119.357 -0.167 RESID 26 (Y): HA 4.160 4.160 4.334 -0.174 RESID 26 (Y): C 176.520 176.520 176.647 -0.127 RESID 26 (Y): CA 60.170 60.170 59.434 0.736 RESID 26 (Y): CB 36.880 36.880 37.848 -0.968 RESID 26 (Y): H 7.810 7.810 7.716 0.094 RESID 27 (S): N 109.600 109.600 112.203 -2.603 RESID 27 (S): HA 4.330 4.330 4.534 -0.204 RESID 27 (S): C 174.830 174.830 173.896 0.934 RESID 27 (S): CA 57.490 57.490 57.431 0.059 RESID 27 (S): CB 64.640 64.640 63.960 0.680 RESID 27 (S): H 7.350 7.350 7.433 -0.083 RESID 28 (N): N 119.830 119.830 119.554 0.276 RESID 28 (N): HA 4.060 4.060 4.340 -0.280 RESID 28 (N): C 173.040 173.040 174.503 -1.463 RESID 28 (N): CA 53.830 53.830 54.639 -0.808 RESID 28 (N): CB 37.400 37.400 38.070 -0.670 RESID 28 (N): H 7.930 7.930 7.896 0.034 RESID 29 (T): N 103.070 103.070 110.315 -7.245 RESID 29 (T): HA 4.441 4.441 4.682 -0.241 RESID 29 (T): C 172.980 172.980 171.984 0.996 RESID 29 (T): CA 58.920 58.920 61.061 -2.141 RESID 29 (T): CB 73.260 73.260 70.786 2.474 RESID 29 (T): H 6.990 6.990 7.818 -0.828 RESID 30 (C): N 118.340 118.340 120.354 -2.014 RESID 30 (C): HA 5.462 5.462 5.474 -0.012 RESID 30 (C): C 173.320 173.320 173.343 -0.023 RESID 30 (C): CA 57.750 57.750 57.580 0.170 RESID 30 (C): CB 50.680 50.680 31.032 19.648 RESID 30 (C): H 8.954 8.954 8.626 0.328 RESID 31 (H): N 118.930 118.930 121.912 -2.982 RESID 31 (H): HA 4.780 4.780 5.056 -0.276 RESID 31 (H): C 172.790 172.790 173.569 -0.779 RESID 31 (H): CA 53.530 53.530 55.574 -2.044 RESID 31 (H): CB 33.040 33.040 32.956 0.084 RESID 31 (H): H 9.010 9.010 9.626 -0.616 RESID 32 (S): N 117.600 117.600 120.997 -3.397 RESID 32 (S): HA 4.700 4.700 4.213 0.487 RESID 32 (S): C 174.930 174.930 173.756 1.174 RESID 32 (S): CA 57.980 57.980 59.060 -1.080 RESID 32 (S): CB 64.440 64.440 63.369 1.071 RESID 32 (S): H 8.740 8.740 8.276 0.464 RESID 33 (F): N 120.690 120.690 120.308 0.382 RESID 33 (F): HA 4.790 4.790 4.987 -0.197 RESID 33 (F): C 171.810 171.810 173.745 -1.935 RESID 33 (F): CA 56.200 56.200 55.797 0.403 RESID 33 (F): CB 40.230 40.230 40.992 -0.762 RESID 33 (F): H 8.830 8.830 9.026 -0.196 RESID 34 (T): N 116.650 116.650 112.138 4.512 RESID 34 (T): HA 3.965 3.965 4.260 -0.295 RESID 34 (T): C 172.600 172.600 172.467 0.133 RESID 34 (T): CA 61.980 61.980 61.153 0.827 RESID 34 (T): CB 68.530 68.530 69.709 -1.179 RESID 34 (T): H 8.400 8.400 8.139 0.261 RESID 35 (Y): N 127.790 127.790 124.953 2.837 RESID 35 (Y): HA 4.500 4.500 4.614 -0.114 RESID 35 (Y): C 174.200 174.200 174.031 0.169 RESID 35 (Y): CA 55.130 55.130 56.622 -1.492 RESID 35 (Y): CB 39.650 39.650 42.057 -2.407 RESID 35 (Y): H 8.010 8.010 8.403 -0.393 RESID 39 (G): N 103.730 103.730 109.061 -5.331 RESID 39 (G): C 175.700 175.700 175.093 0.607 RESID 39 (G): CA 45.370 45.370 45.289 0.081 RESID 39 (G): H 8.500 8.500 8.630 -0.130 RESID 40 (G): N 110.170 110.170 111.122 -0.952 RESID 40 (G): C 173.140 173.140 174.604 -1.464 RESID 40 (G): CA 44.320 44.320 44.813 -0.493 RESID 40 (G): H 8.670 8.670 7.670 1.000 RESID 41 (N): N 116.960 116.960 120.489 -3.529 RESID 41 (N): HA 4.560 4.560 4.757 -0.197 RESID 41 (N): C 173.670 173.670 176.501 -2.831 RESID 41 (N): CA 51.850 51.850 52.852 -1.002 RESID 41 (N): CB 40.230 40.230 40.464 -0.234 RESID 41 (N): H 8.790 8.790 8.367 0.423 RESID 42 (A): N 113.290 113.290 122.247 -8.957 RESID 42 (A): HA 3.720 3.720 4.131 -0.411 RESID 42 (A): C 177.220 177.220 178.511 -1.291 RESID 42 (A): CA 52.810 52.810 54.719 -1.909 RESID 42 (A): CB 17.980 17.980 18.683 -0.703 RESID 42 (A): H 7.590 7.590 8.740 -1.150 RESID 43 (N): N 117.710 117.710 115.561 2.149 RESID 43 (N): HA 4.700 4.700 4.625 0.075 RESID 43 (N): C 173.660 173.660 175.349 -1.689 RESID 43 (N): CA 50.630 50.630 54.109 -3.479 RESID 43 (N): CB 34.840 34.840 38.211 -3.371 RESID 43 (N): H 7.900 7.900 8.104 -0.204 RESID 44 (R): N 120.690 120.690 120.392 0.298 RESID 44 (R): HA 4.692 4.692 4.554 0.138 RESID 44 (R): C 173.530 173.530 174.976 -1.446 RESID 44 (R): CA 56.660 56.660 56.517 0.143 RESID 44 (R): CB 31.450 31.450 29.670 1.780 RESID 44 (R): H 6.860 6.860 7.326 -0.466 RESID 45 (F): N 123.690 123.690 123.101 0.589 RESID 45 (F): HA 4.810 4.810 4.893 -0.083 RESID 45 (F): C 175.420 175.420 175.422 -0.002 RESID 45 (F): CA 55.670 55.670 56.940 -1.270 RESID 45 (F): CB 43.790 43.790 43.545 0.245 RESID 45 (F): H 9.340 9.340 8.754 0.586 RESID 46 (R): N 120.920 120.920 118.331 2.589 RESID 46 (R): HA 4.397 4.397 4.687 -0.290 RESID 46 (R): C 176.560 176.560 175.359 1.201 RESID 46 (R): CA 58.210 58.210 55.347 2.863 RESID 46 (R): CB 30.900 30.900 31.025 -0.125 RESID 46 (R): H 9.080 9.080 8.824 0.256 RESID 47 (T): N 102.800 102.800 112.576 -9.776 RESID 47 (T): HA 4.660 4.660 4.239 0.421 RESID 47 (T): C 174.110 174.110 173.255 0.855 RESID 47 (T): CA 58.170 58.170 59.580 -1.410 RESID 47 (T): CB 72.380 72.380 71.230 1.150 RESID 47 (T): H 7.230 7.230 7.442 -0.212 RESID 48 (I): N 123.200 123.200 124.901 -1.701 RESID 48 (I): HA 2.901 2.901 3.617 -0.716 RESID 48 (I): C 176.420 176.420 175.433 0.987 RESID 48 (I): CA 64.000 64.000 62.781 1.219 RESID 48 (I): CB 37.060 37.060 38.114 -1.054 RESID 48 (I): H 8.110 8.110 8.031 0.079 RESID 49 (D): N 119.560 119.560 119.564 -0.004 RESID 49 (D): HA 4.130 4.130 4.288 -0.158 RESID 49 (D): C 177.740 177.740 178.570 -0.830 RESID 49 (D): CA 56.690 56.690 57.478 -0.788 RESID 49 (D): CB 39.970 39.970 39.918 0.052 RESID 49 (D): H 7.700 7.700 7.787 -0.087 RESID 50 (E): N 117.720 117.720 119.956 -2.236 RESID 50 (E): HA 3.710 3.710 4.242 -0.532 RESID 50 (E): C 177.550 177.550 178.185 -0.635 RESID 50 (E): CA 58.550 58.550 58.495 0.055 RESID 50 (E): CB 29.190 29.190 29.773 -0.583 RESID 50 (E): H 7.410 7.410 7.572 -0.162 RESID 51 (C): N 120.260 120.260 120.128 0.132 RESID 51 (C): HA 1.650 1.650 3.006 -1.356 RESID 51 (C): C 175.070 175.070 176.227 -1.157 RESID 51 (C): CA 59.120 59.120 61.901 -2.780 RESID 51 (C): CB 43.000 43.000 26.165 16.835 RESID 51 (C): H 6.760 6.760 7.553 -0.793 RESID 52 (N): N 120.160 120.160 119.233 0.927 RESID 52 (N): HA 4.090 4.090 4.389 -0.299 RESID 52 (N): C 177.820 177.820 177.339 0.481 RESID 52 (N): CA 55.060 55.060 56.331 -1.271 RESID 52 (N): CB 37.500 37.500 37.872 -0.372 RESID 52 (N): H 8.650 8.650 8.626 0.024 RESID 53 (R): N 117.000 117.000 118.569 -1.569 RESID 53 (R): HA 3.770 3.770 4.039 -0.269 RESID 53 (R): C 177.360 177.360 177.605 -0.245 RESID 53 (R): CA 58.490 58.490 58.640 -0.150 RESID 53 (R): CB 30.180 30.180 29.290 0.890 RESID 53 (R): H 7.900 7.900 7.515 0.385 RESID 54 (T): N 112.080 112.080 112.438 -0.358 RESID 54 (T): HA 3.838 3.838 4.437 -0.599 RESID 54 (T): C 174.990 174.990 174.775 0.215 RESID 54 (T): CA 65.740 65.740 64.326 1.413 RESID 54 (T): CB 68.870 68.870 70.305 -1.435 RESID 54 (T): H 7.260 7.260 7.766 -0.506 RESID 55 (C): N 112.540 112.540 117.765 -5.225 RESID 55 (C): HA 4.400 4.400 4.491 -0.091 RESID 55 (C): C 172.940 172.940 173.883 -0.943 RESID 55 (C): CA 54.230 54.230 58.415 -4.185 RESID 55 (C): CB 42.930 42.930 29.426 13.504 RESID 55 (C): H 7.590 7.590 7.850 -0.260 RESID 56 (V): N 119.720 119.720 122.722 -3.002 RESID 56 (V): HA 3.631 3.631 4.269 -0.638 RESID 56 (V): C 176.710 176.710 176.226 0.484 RESID 56 (V): CA 64.540 64.540 62.086 2.454 RESID 56 (V): CB 30.970 30.970 30.591 0.379 RESID 56 (V): H 7.280 7.280 7.938 -0.658 N HA C CA CB H RESID 3 (R): 0.900 -0.479 1.069 0.684 -0.282 -0.236 RESID 4 (F): -4.488 -0.340 -0.432 0.010 -0.842 -0.580 RESID 5 (C): 1.433 0.069 -1.300 -2.491 13.791 -0.201 RESID 6 (E): -7.366 -0.157 0.095 0.132 -1.271 -0.247 RESID 7 (L): -2.228 -0.086 0.730 0.025 -0.326 0.060 RESID 8 (A): 3.182 -0.409 -0.802 1.311 -2.302 0.052 RESID 9 (P): ----- -0.556 0.022 -1.216 -1.341 ----- RESID 10 (S): -10.440 0.247 -0.927 -3.422 3.310 -0.918 RESID 11 (A): 4.274 0.375 -0.532 1.045 0.949 0.619 RESID 12 (G): -0.588 ----- -0.699 -0.589 ----- 0.119 RESID 14 (C): ----- -0.283 -1.381 0.194 10.990 ----- RESID 15 (F): -8.753 -0.021 -0.520 -0.939 0.240 -0.728 RESID 16 (A): -4.594 -0.343 -1.219 -1.344 -2.339 0.089 RESID 17 (F): -5.879 -0.352 1.240 1.867 -1.626 -1.086 RESID 18 (V): -1.749 -0.174 0.149 0.309 -0.274 0.097 RESID 19 (P): ----- -0.374 0.355 1.612 -0.108 ----- RESID 20 (S): 1.443 0.055 -2.057 0.332 1.316 0.474 RESID 21 (Y): -0.706 0.504 -1.421 -0.503 0.501 0.080 RESID 22 (Y): -6.184 0.430 -1.288 -0.719 0.076 -0.223 RESID 23 (Y): -6.853 -0.483 -1.181 0.243 -0.010 1.005 RESID 24 (N): -1.562 -0.363 -1.199 -0.654 0.691 -0.545 RESID 25 (Q): -0.375 0.043 -1.224 -0.988 0.249 0.201 RESID 26 (Y): -0.167 -0.174 -0.127 0.736 -0.968 0.094 RESID 27 (S): -2.603 -0.204 0.934 0.059 0.680 -0.083 RESID 28 (N): 0.276 -0.280 -1.463 -0.808 -0.670 0.034 RESID 29 (T): -7.245 -0.241 0.996 -2.141 2.474 -0.828 RESID 30 (C): -2.014 -0.012 -0.023 0.170 19.648 0.328 RESID 31 (H): -2.982 -0.276 -0.779 -2.044 0.084 -0.616 RESID 32 (S): -3.397 0.487 1.174 -1.080 1.071 0.464 RESID 33 (F): 0.382 -0.197 -1.935 0.403 -0.762 -0.196 RESID 34 (T): 4.512 -0.295 0.133 0.827 -1.179 0.261 RESID 35 (Y): 2.837 -0.114 0.169 -1.492 -2.407 -0.393 RESID 39 (G): -5.331 ----- 0.607 0.081 ----- -0.130 RESID 40 (G): -0.952 ----- -1.464 -0.493 ----- 1.000 RESID 41 (N): -3.529 -0.197 -2.831 -1.002 -0.234 0.423 RESID 42 (A): -8.957 -0.411 -1.291 -1.909 -0.703 -1.150 RESID 43 (N): 2.149 0.075 -1.689 -3.479 -3.371 -0.204 RESID 44 (R): 0.298 0.138 -1.446 0.143 1.780 -0.466 RESID 45 (F): 0.589 -0.083 -0.002 -1.270 0.245 0.586 RESID 46 (R): 2.589 -0.290 1.201 2.863 -0.125 0.256 RESID 47 (T): -9.776 0.421 0.855 -1.410 1.150 -0.212 RESID 48 (I): -1.701 -0.716 0.987 1.219 -1.054 0.079 RESID 49 (D): -0.004 -0.158 -0.830 -0.788 0.052 -0.087 RESID 50 (E): -2.236 -0.532 -0.635 0.055 -0.583 -0.162 RESID 51 (C): 0.132 -1.356 -1.157 -2.780 16.835 -0.793 RESID 52 (N): 0.927 -0.299 0.481 -1.271 -0.372 0.024 RESID 53 (R): -1.569 -0.269 -0.245 -0.150 0.890 0.385 RESID 54 (T): -0.358 -0.599 0.215 1.413 -1.435 -0.506 RESID 55 (C): -5.225 -0.091 -0.943 -4.185 13.504 -0.260 RESID 56 (V): -3.002 -0.638 0.484 2.454 0.379 -0.658 DATA CS_STAT_INFO N RMS: 4.215 ppm Count: 47 Average Difference: 2.061 +/- 3.716 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 54 Average Difference: 0.174 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 51 Average Difference: 0.406 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 51 Average Difference: 0.403 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 5.069 ppm Count: 48 Average Difference: -1.368 +/- 4.933 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 47 Average Difference: 0.102 +/- 0.491 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.561 -0.544 RESID 2 (P): C 177.920 177.920 177.495 0.425 RESID 2 (P): CA 62.800 62.800 62.191 0.609 RESID 2 (P): CB 32.050 32.050 33.170 -1.120 RESID 3 (R): N 122.340 122.340 122.489 -0.149 RESID 3 (R): HA 3.786 3.786 4.216 -0.430 RESID 3 (R): C 178.950 178.950 178.451 0.499 RESID 3 (R): CA 58.410 58.410 58.315 0.095 RESID 3 (R): CB 29.220 29.220 29.148 0.072 RESID 3 (R): H 8.550 8.550 8.916 -0.366 RESID 4 (F): N 113.010 113.010 118.119 -5.109 RESID 4 (F): HA 4.300 4.300 4.451 -0.151 RESID 4 (F): C 176.070 176.070 176.267 -0.197 RESID 4 (F): CA 58.220 58.220 58.903 -0.683 RESID 4 (F): CB 37.310 37.310 37.659 -0.349 RESID 4 (F): H 7.150 7.150 8.014 -0.864 RESID 5 (C): N 118.600 118.600 116.534 2.066 RESID 5 (C): HA 4.130 4.130 4.274 -0.144 RESID 5 (C): C 173.450 173.450 174.977 -1.527 RESID 5 (C): CA 57.960 57.960 60.006 -2.046 RESID 5 (C): CB 39.210 39.210 25.513 13.697 RESID 5 (C): H 7.090 7.090 7.198 -0.108 RESID 6 (E): N 110.710 110.710 117.950 -7.240 RESID 6 (E): HA 4.182 4.182 4.383 -0.201 RESID 6 (E): C 176.310 176.310 176.254 0.056 RESID 6 (E): CA 55.510 55.510 55.419 0.091 RESID 6 (E): CB 28.160 28.160 29.405 -1.245 RESID 6 (E): H 7.300 7.300 7.631 -0.331 RESID 7 (L): N 119.090 119.090 121.208 -2.118 RESID 7 (L): HA 4.160 4.160 4.331 -0.171 RESID 7 (L): C 176.630 176.630 176.149 0.481 RESID 7 (L): CA 54.510 54.510 54.072 0.438 RESID 7 (L): CB 42.330 42.330 42.332 -0.002 RESID 7 (L): H 7.210 7.210 7.314 -0.104 RESID 8 (A): N 124.490 124.490 122.383 2.107 RESID 8 (A): HA 4.250 4.250 4.603 -0.353 RESID 8 (A): C 174.710 174.710 175.562 -0.852 RESID 8 (A): CA 50.210 50.210 48.783 1.427 RESID 8 (A): CB 16.930 16.930 19.371 -2.441 RESID 8 (A): H 8.280 8.280 8.249 0.031 RESID 9 (P): HA 4.180 4.180 4.636 -0.456 RESID 9 (P): C 176.700 176.700 176.477 0.223 RESID 9 (P): CA 61.490 61.490 62.785 -1.295 RESID 9 (P): CB 30.360 30.360 31.886 -1.526 RESID 10 (S): N 112.100 112.100 121.210 -9.110 RESID 10 (S): HA 4.630 4.630 4.422 0.208 RESID 10 (S): C 174.190 174.190 175.230 -1.040 RESID 10 (S): CA 55.360 55.360 56.666 -1.306 RESID 10 (S): CB 64.550 64.550 62.413 2.136 RESID 10 (S): H 7.450 7.450 8.386 -0.936 RESID 11 (A): N 129.980 129.980 128.468 1.512 RESID 11 (A): HA 4.496 4.496 4.068 0.428 RESID 11 (A): C 178.510 178.510 177.691 0.819 RESID 11 (A): CA 54.810 54.810 53.550 1.260 RESID 11 (A): CB 19.910 19.910 18.995 0.915 RESID 11 (A): H 9.210 9.210 8.051 1.159 RESID 12 (G): N 104.410 104.410 103.666 0.744 RESID 12 (G): C 174.850 174.850 175.754 -0.904 RESID 12 (G): CA 44.450 44.450 45.329 -0.879 RESID 12 (G): H 8.190 8.190 8.047 0.143 RESID 14 (C): HA 4.250 4.250 4.701 -0.451 RESID 14 (C): C 172.410 172.410 172.345 0.065 RESID 14 (C): CA 59.750 59.750 58.233 1.517 RESID 14 (C): CB 39.130 39.130 30.338 8.792 RESID 15 (F): N 116.000 116.000 123.124 -7.124 RESID 15 (F): HA 4.380 4.380 4.736 -0.356 RESID 15 (F): C 174.300 174.300 173.655 0.645 RESID 15 (F): CA 56.830 56.830 57.234 -0.404 RESID 15 (F): CB 39.440 39.440 39.797 -0.357 RESID 15 (F): H 7.960 7.960 8.629 -0.669 RESID 16 (A): N 125.630 125.630 129.622 -3.992 RESID 16 (A): HA 4.320 4.320 4.651 -0.331 RESID 16 (A): C 174.300 174.300 174.529 -0.229 RESID 16 (A): CA 50.130 50.130 51.605 -1.474 RESID 16 (A): CB 19.180 19.180 21.762 -2.582 RESID 16 (A): H 7.800 7.800 7.868 -0.068 RESID 17 (F): N 116.330 116.330 122.636 -6.306 RESID 17 (F): HA 4.390 4.390 4.933 -0.543 RESID 17 (F): C 175.310 175.310 173.948 1.362 RESID 17 (F): CA 57.160 57.160 55.797 1.363 RESID 17 (F): CB 39.380 39.380 40.383 -1.003 RESID 17 (F): H 7.330 7.330 8.478 -1.148 RESID 18 (V): N 122.890 122.890 124.716 -1.826 RESID 18 (V): HA 4.475 4.475 4.353 0.122 RESID 18 (V): C 173.590 173.590 173.417 0.173 RESID 18 (V): CA 58.900 58.900 58.366 0.534 RESID 18 (V): CB 33.900 33.900 33.545 0.355 RESID 18 (V): H 8.680 8.680 8.720 -0.040 RESID 19 (P): HA 4.275 4.275 4.496 -0.221 RESID 19 (P): C 176.940 176.940 176.376 0.564 RESID 19 (P): CA 64.060 64.060 62.647 1.413 RESID 19 (P): CB 31.710 31.710 31.066 0.644 RESID 20 (S): N 120.230 120.230 119.053 1.177 RESID 20 (S): HA 4.780 4.780 4.653 0.127 RESID 20 (S): C 170.900 170.900 173.046 -2.146 RESID 20 (S): CA 57.450 57.450 57.111 0.339 RESID 20 (S): CB 67.910 67.910 66.231 1.679 RESID 20 (S): H 8.390 8.390 7.740 0.650 RESID 21 (Y): N 118.220 118.220 118.864 -0.644 RESID 21 (Y): HA 5.600 5.600 5.109 0.491 RESID 21 (Y): C 173.770 173.770 175.058 -1.288 RESID 21 (Y): CA 57.740 57.740 58.312 -0.572 RESID 21 (Y): CB 42.660 42.660 42.071 0.589 RESID 21 (Y): H 9.020 9.020 8.396 0.624 RESID 22 (Y): N 119.260 119.260 124.822 -5.562 RESID 22 (Y): HA 5.110 5.110 4.897 0.213 RESID 22 (Y): C 172.610 172.610 173.962 -1.352 RESID 22 (Y): CA 55.380 55.380 55.426 -0.046 RESID 22 (Y): CB 41.550 41.550 42.821 -1.271 RESID 22 (Y): H 9.410 9.410 9.727 -0.317 RESID 23 (Y): N 123.200 123.200 127.170 -3.970 RESID 23 (Y): HA 4.382 4.382 5.196 -0.814 RESID 23 (Y): C 173.250 173.250 174.371 -1.121 RESID 23 (Y): CA 58.360 58.360 56.733 1.627 RESID 23 (Y): CB 39.570 39.570 41.194 -1.624 RESID 23 (Y): H 10.190 10.190 8.333 1.857 RESID 24 (N): N 126.280 126.280 127.127 -0.847 RESID 24 (N): HA 4.550 4.550 4.949 -0.399 RESID 24 (N): C 174.000 174.000 175.328 -1.328 RESID 24 (N): CA 51.360 51.360 51.407 -0.047 RESID 24 (N): CB 40.040 40.040 38.553 1.488 RESID 24 (N): H 7.890 7.890 8.826 -0.936 RESID 25 (Q): N 122.760 122.760 123.849 -1.089 RESID 25 (Q): HA 3.691 3.691 3.572 0.119 RESID 25 (Q): C 175.670 175.670 176.650 -0.980 RESID 25 (Q): CA 57.480 57.480 58.281 -0.800 RESID 25 (Q): CB 28.120 28.120 27.760 0.360 RESID 25 (Q): H 8.440 8.440 8.139 0.301 RESID 26 (Y): N 119.190 119.190 119.238 -0.048 RESID 26 (Y): HA 4.160 4.160 4.370 -0.210 RESID 26 (Y): C 176.520 176.520 176.689 -0.169 RESID 26 (Y): CA 60.170 60.170 59.255 0.915 RESID 26 (Y): CB 36.880 36.880 37.919 -1.039 RESID 26 (Y): H 7.810 7.810 7.611 0.199 RESID 27 (S): N 109.600 109.600 112.321 -2.721 RESID 27 (S): HA 4.330 4.330 4.605 -0.275 RESID 27 (S): C 174.830 174.830 173.873 0.957 RESID 27 (S): CA 57.490 57.490 57.516 -0.026 RESID 27 (S): CB 64.640 64.640 64.038 0.602 RESID 27 (S): H 7.350 7.350 7.618 -0.268 RESID 28 (N): N 119.830 119.830 119.037 0.793 RESID 28 (N): HA 4.060 4.060 4.331 -0.271 RESID 28 (N): C 173.040 173.040 174.364 -1.324 RESID 28 (N): CA 53.830 53.830 54.521 -0.691 RESID 28 (N): CB 37.400 37.400 38.151 -0.751 RESID 28 (N): H 7.930 7.930 7.761 0.169 RESID 29 (T): N 103.070 103.070 110.658 -7.588 RESID 29 (T): HA 4.441 4.441 4.662 -0.221 RESID 29 (T): C 172.980 172.980 172.009 0.971 RESID 29 (T): CA 58.920 58.920 61.435 -2.515 RESID 29 (T): CB 73.260 73.260 70.783 2.477 RESID 29 (T): H 6.990 6.990 7.676 -0.686 RESID 30 (C): N 118.340 118.340 118.479 -0.139 RESID 30 (C): HA 5.462 5.462 5.624 -0.162 RESID 30 (C): C 173.320 173.320 173.579 -0.259 RESID 30 (C): CA 57.750 57.750 57.511 0.239 RESID 30 (C): CB 50.680 50.680 31.878 18.802 RESID 30 (C): H 8.954 8.954 8.696 0.258 RESID 31 (H): N 118.930 118.930 119.633 -0.703 RESID 31 (H): HA 4.780 4.780 5.080 -0.300 RESID 31 (H): C 172.790 172.790 173.608 -0.818 RESID 31 (H): CA 53.530 53.530 55.361 -1.831 RESID 31 (H): CB 33.040 33.040 33.392 -0.352 RESID 31 (H): H 9.010 9.010 9.629 -0.619 RESID 32 (S): N 117.600 117.600 119.289 -1.689 RESID 32 (S): HA 4.700 4.700 4.232 0.468 RESID 32 (S): C 174.930 174.930 173.805 1.125 RESID 32 (S): CA 57.980 57.980 59.083 -1.103 RESID 32 (S): CB 64.440 64.440 63.092 1.348 RESID 32 (S): H 8.740 8.740 8.133 0.607 RESID 33 (F): N 120.690 120.690 120.610 0.080 RESID 33 (F): HA 4.790 4.790 5.005 -0.215 RESID 33 (F): C 171.810 171.810 173.791 -1.981 RESID 33 (F): CA 56.200 56.200 55.877 0.324 RESID 33 (F): CB 40.230 40.230 41.329 -1.099 RESID 33 (F): H 8.830 8.830 8.917 -0.087 RESID 34 (T): N 116.650 116.650 112.432 4.218 RESID 34 (T): HA 3.965 3.965 4.356 -0.391 RESID 34 (T): C 172.600 172.600 172.430 0.170 RESID 34 (T): CA 61.980 61.980 60.965 1.015 RESID 34 (T): CB 68.530 68.530 69.544 -1.014 RESID 34 (T): H 8.400 8.400 8.191 0.209 RESID 35 (Y): N 127.790 127.790 125.256 2.534 RESID 35 (Y): HA 4.500 4.500 4.586 -0.086 RESID 35 (Y): C 174.200 174.200 174.482 -0.282 RESID 35 (Y): CA 55.130 55.130 56.838 -1.708 RESID 35 (Y): CB 39.650 39.650 42.025 -2.375 RESID 35 (Y): H 8.010 8.010 7.854 0.156 RESID 39 (G): N 103.730 103.730 110.249 -6.519 RESID 39 (G): C 175.700 175.700 173.586 2.114 RESID 39 (G): CA 45.370 45.370 44.847 0.523 RESID 39 (G): H 8.500 8.500 8.318 0.182 RESID 40 (G): N 110.170 110.170 106.576 3.594 RESID 40 (G): C 173.140 173.140 173.125 0.015 RESID 40 (G): CA 44.320 44.320 44.810 -0.491 RESID 40 (G): H 8.670 8.670 7.922 0.748 RESID 41 (N): N 116.960 116.960 117.859 -0.899 RESID 41 (N): HA 4.560 4.560 4.894 -0.334 RESID 41 (N): C 173.670 173.670 175.552 -1.882 RESID 41 (N): CA 51.850 51.850 52.032 -0.182 RESID 41 (N): CB 40.230 40.230 40.302 -0.072 RESID 41 (N): H 8.790 8.790 8.677 0.113 RESID 42 (A): N 113.290 113.290 121.467 -8.177 RESID 42 (A): HA 3.720 3.720 4.113 -0.393 RESID 42 (A): C 177.220 177.220 177.895 -0.675 RESID 42 (A): CA 52.810 52.810 54.631 -1.821 RESID 42 (A): CB 17.980 17.980 18.956 -0.976 RESID 42 (A): H 7.590 7.590 8.548 -0.958 RESID 43 (N): N 117.710 117.710 115.260 2.450 RESID 43 (N): HA 4.700 4.700 4.539 0.161 RESID 43 (N): C 173.660 173.660 174.100 -0.440 RESID 43 (N): CA 50.630 50.630 53.578 -2.948 RESID 43 (N): CB 34.840 34.840 38.356 -3.516 RESID 43 (N): H 7.900 7.900 8.009 -0.109 RESID 44 (R): N 120.690 120.690 119.329 1.361 RESID 44 (R): HA 4.692 4.692 4.247 0.445 RESID 44 (R): C 173.530 173.530 174.565 -1.035 RESID 44 (R): CA 56.660 56.660 55.535 1.125 RESID 44 (R): CB 31.450 31.450 29.512 1.938 RESID 44 (R): H 6.860 6.860 6.816 0.044 RESID 45 (F): N 123.690 123.690 123.256 0.434 RESID 45 (F): HA 4.810 4.810 4.957 -0.147 RESID 45 (F): C 175.420 175.420 175.931 -0.511 RESID 45 (F): CA 55.670 55.670 55.681 -0.011 RESID 45 (F): CB 43.790 43.790 41.727 2.063 RESID 45 (F): H 9.340 9.340 8.232 1.108 RESID 46 (R): N 120.920 120.920 117.820 3.100 RESID 46 (R): HA 4.397 4.397 4.515 -0.118 RESID 46 (R): C 176.560 176.560 176.489 0.071 RESID 46 (R): CA 58.210 58.210 56.075 2.135 RESID 46 (R): CB 30.900 30.900 30.550 0.350 RESID 46 (R): H 9.080 9.080 8.810 0.270 RESID 47 (T): N 102.800 102.800 111.646 -8.846 RESID 47 (T): HA 4.660 4.660 4.382 0.278 RESID 47 (T): C 174.110 174.110 173.459 0.651 RESID 47 (T): CA 58.170 58.170 60.133 -1.963 RESID 47 (T): CB 72.380 72.380 70.567 1.813 RESID 47 (T): H 7.230 7.230 7.455 -0.225 RESID 48 (I): N 123.200 123.200 124.465 -1.265 RESID 48 (I): HA 2.901 2.901 3.801 -0.900 RESID 48 (I): C 176.420 176.420 175.745 0.675 RESID 48 (I): CA 64.000 64.000 62.803 1.197 RESID 48 (I): CB 37.060 37.060 38.171 -1.111 RESID 48 (I): H 8.110 8.110 7.942 0.168 RESID 49 (D): N 119.560 119.560 118.978 0.582 RESID 49 (D): HA 4.130 4.130 4.314 -0.184 RESID 49 (D): C 177.740 177.740 178.405 -0.665 RESID 49 (D): CA 56.690 56.690 57.398 -0.708 RESID 49 (D): CB 39.970 39.970 40.091 -0.121 RESID 49 (D): H 7.700 7.700 7.723 -0.023 RESID 50 (E): N 117.720 117.720 119.762 -2.042 RESID 50 (E): HA 3.710 3.710 4.237 -0.527 RESID 50 (E): C 177.550 177.550 178.484 -0.934 RESID 50 (E): CA 58.550 58.550 58.639 -0.089 RESID 50 (E): CB 29.190 29.190 29.824 -0.634 RESID 50 (E): H 7.410 7.410 7.676 -0.266 RESID 51 (C): N 120.260 120.260 117.387 2.873 RESID 51 (C): HA 1.650 1.650 3.772 -2.122 RESID 51 (C): C 175.070 175.070 176.607 -1.537 RESID 51 (C): CA 59.120 59.120 60.524 -1.404 RESID 51 (C): CB 43.000 43.000 26.213 16.787 RESID 51 (C): H 6.760 6.760 7.795 -1.035 RESID 52 (N): N 120.160 120.160 120.657 -0.497 RESID 52 (N): HA 4.090 4.090 4.453 -0.363 RESID 52 (N): C 177.820 177.820 177.593 0.227 RESID 52 (N): CA 55.060 55.060 56.022 -0.961 RESID 52 (N): CB 37.500 37.500 38.381 -0.881 RESID 52 (N): H 8.650 8.650 8.534 0.116 RESID 53 (R): N 117.000 117.000 118.546 -1.546 RESID 53 (R): HA 3.770 3.770 4.031 -0.261 RESID 53 (R): C 177.360 177.360 177.578 -0.218 RESID 53 (R): CA 58.490 58.490 58.717 -0.227 RESID 53 (R): CB 30.180 30.180 29.387 0.793 RESID 53 (R): H 7.900 7.900 7.582 0.318 RESID 54 (T): N 112.080 112.080 111.865 0.215 RESID 54 (T): HA 3.838 3.838 4.441 -0.603 RESID 54 (T): C 174.990 174.990 174.357 0.633 RESID 54 (T): CA 65.740 65.740 63.273 2.467 RESID 54 (T): CB 68.870 68.870 70.126 -1.256 RESID 54 (T): H 7.260 7.260 7.819 -0.559 RESID 55 (C): N 112.540 112.540 117.386 -4.846 RESID 55 (C): HA 4.400 4.400 4.434 -0.034 RESID 55 (C): C 172.940 172.940 174.389 -1.449 RESID 55 (C): CA 54.230 54.230 58.703 -4.473 RESID 55 (C): CB 42.930 42.930 29.550 13.380 RESID 55 (C): H 7.590 7.590 7.424 0.166 RESID 56 (V): N 119.720 119.720 123.374 -3.654 RESID 56 (V): HA 3.631 3.631 4.134 -0.503 RESID 56 (V): C 176.710 176.710 175.704 1.006 RESID 56 (V): CA 64.540 64.540 63.001 1.539 RESID 56 (V): CB 30.970 30.970 30.568 0.402 RESID 56 (V): H 7.280 7.280 8.040 -0.760 N HA C CA CB H RESID 3 (R): -0.149 -0.430 0.499 0.095 0.072 -0.366 RESID 4 (F): -5.109 -0.151 -0.197 -0.683 -0.349 -0.864 RESID 5 (C): 2.066 -0.144 -1.527 -2.046 13.697 -0.108 RESID 6 (E): -7.240 -0.201 0.056 0.091 -1.245 -0.331 RESID 7 (L): -2.118 -0.171 0.481 0.438 -0.002 -0.104 RESID 8 (A): 2.107 -0.353 -0.852 1.427 -2.441 0.031 RESID 9 (P): ----- -0.456 0.223 -1.295 -1.526 ----- RESID 10 (S): -9.110 0.208 -1.040 -1.306 2.136 -0.936 RESID 11 (A): 1.512 0.428 0.819 1.260 0.915 1.159 RESID 12 (G): 0.744 ----- -0.904 -0.879 ----- 0.143 RESID 14 (C): ----- -0.451 0.065 1.517 8.792 ----- RESID 15 (F): -7.124 -0.356 0.645 -0.404 -0.357 -0.669 RESID 16 (A): -3.992 -0.331 -0.229 -1.474 -2.582 -0.068 RESID 17 (F): -6.306 -0.543 1.362 1.363 -1.003 -1.148 RESID 18 (V): -1.826 0.122 0.173 0.534 0.355 -0.040 RESID 19 (P): ----- -0.221 0.564 1.413 0.644 ----- RESID 20 (S): 1.177 0.127 -2.146 0.339 1.679 0.650 RESID 21 (Y): -0.644 0.491 -1.288 -0.572 0.589 0.624 RESID 22 (Y): -5.562 0.213 -1.352 -0.046 -1.271 -0.317 RESID 23 (Y): -3.970 -0.814 -1.121 1.627 -1.624 1.857 RESID 24 (N): -0.847 -0.399 -1.328 -0.047 1.488 -0.936 RESID 25 (Q): -1.089 0.119 -0.980 -0.800 0.360 0.301 RESID 26 (Y): -0.048 -0.210 -0.169 0.915 -1.039 0.199 RESID 27 (S): -2.721 -0.275 0.957 -0.026 0.602 -0.268 RESID 28 (N): 0.793 -0.271 -1.324 -0.691 -0.751 0.169 RESID 29 (T): -7.588 -0.221 0.971 -2.515 2.477 -0.686 RESID 30 (C): -0.139 -0.162 -0.259 0.239 18.802 0.258 RESID 31 (H): -0.703 -0.300 -0.818 -1.831 -0.352 -0.619 RESID 32 (S): -1.689 0.468 1.125 -1.103 1.348 0.607 RESID 33 (F): 0.080 -0.215 -1.981 0.324 -1.099 -0.087 RESID 34 (T): 4.218 -0.391 0.170 1.015 -1.014 0.209 RESID 35 (Y): 2.534 -0.086 -0.282 -1.708 -2.375 0.156 RESID 39 (G): -6.519 ----- 2.114 0.523 ----- 0.182 RESID 40 (G): 3.594 ----- 0.015 -0.491 ----- 0.748 RESID 41 (N): -0.899 -0.334 -1.882 -0.182 -0.072 0.113 RESID 42 (A): -8.177 -0.393 -0.675 -1.821 -0.976 -0.958 RESID 43 (N): 2.450 0.161 -0.440 -2.948 -3.516 -0.109 RESID 44 (R): 1.361 0.445 -1.035 1.125 1.938 0.044 RESID 45 (F): 0.434 -0.147 -0.511 -0.011 2.063 1.108 RESID 46 (R): 3.100 -0.118 0.071 2.135 0.350 0.270 RESID 47 (T): -8.846 0.278 0.651 -1.963 1.813 -0.225 RESID 48 (I): -1.265 -0.900 0.675 1.197 -1.111 0.168 RESID 49 (D): 0.582 -0.184 -0.665 -0.708 -0.121 -0.023 RESID 50 (E): -2.042 -0.527 -0.934 -0.089 -0.634 -0.266 RESID 51 (C): 2.873 -2.122 -1.537 -1.404 16.787 -1.035 RESID 52 (N): -0.497 -0.363 0.227 -0.961 -0.881 0.116 RESID 53 (R): -1.546 -0.261 -0.218 -0.227 0.793 0.318 RESID 54 (T): 0.215 -0.603 0.633 2.467 -1.256 -0.559 RESID 55 (C): -4.846 -0.034 -1.449 -4.473 13.380 0.166 RESID 56 (V): -3.654 -0.503 1.006 1.539 0.402 -0.760 DATA CS_STAT_INFO N RMS: 3.870 ppm Count: 47 Average Difference: 1.626 +/- 3.550 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 54 Average Difference: 0.202 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 51 Average Difference: 0.259 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 51 Average Difference: 0.206 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 4.919 ppm Count: 48 Average Difference: -1.308 +/- 4.792 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 47 Average Difference: 0.040 +/- 0.606 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.434 -0.417 RESID 2 (P): C 177.920 177.920 177.443 0.477 RESID 2 (P): CA 62.800 62.800 62.306 0.494 RESID 2 (P): CB 32.050 32.050 32.654 -0.604 RESID 3 (R): N 122.340 122.340 121.456 0.884 RESID 3 (R): HA 3.786 3.786 4.227 -0.441 RESID 3 (R): C 178.950 178.950 178.329 0.621 RESID 3 (R): CA 58.410 58.410 58.134 0.276 RESID 3 (R): CB 29.220 29.220 29.474 -0.254 RESID 3 (R): H 8.550 8.550 8.804 -0.254 RESID 4 (F): N 113.010 113.010 117.764 -4.754 RESID 4 (F): HA 4.300 4.300 4.542 -0.242 RESID 4 (F): C 176.070 176.070 175.475 0.595 RESID 4 (F): CA 58.220 58.220 58.758 -0.538 RESID 4 (F): CB 37.310 37.310 38.339 -1.028 RESID 4 (F): H 7.150 7.150 7.926 -0.776 RESID 5 (C): N 118.600 118.600 113.132 5.468 RESID 5 (C): HA 4.130 4.130 4.315 -0.185 RESID 5 (C): C 173.450 173.450 174.961 -1.511 RESID 5 (C): CA 57.960 57.960 57.041 0.919 RESID 5 (C): CB 39.210 39.210 26.370 12.840 RESID 5 (C): H 7.090 7.090 7.004 0.086 RESID 6 (E): N 110.710 110.710 119.806 -9.096 RESID 6 (E): HA 4.182 4.182 4.444 -0.262 RESID 6 (E): C 176.310 176.310 176.111 0.199 RESID 6 (E): CA 55.510 55.510 55.141 0.369 RESID 6 (E): CB 28.160 28.160 29.041 -0.881 RESID 6 (E): H 7.300 7.300 7.597 -0.297 RESID 7 (L): N 119.090 119.090 120.186 -1.096 RESID 7 (L): HA 4.160 4.160 4.440 -0.280 RESID 7 (L): C 176.630 176.630 175.548 1.082 RESID 7 (L): CA 54.510 54.510 53.997 0.513 RESID 7 (L): CB 42.330 42.330 43.256 -0.926 RESID 7 (L): H 7.210 7.210 7.210 0.000 RESID 8 (A): N 124.490 124.490 120.331 4.159 RESID 8 (A): HA 4.250 4.250 4.920 -0.670 RESID 8 (A): C 174.710 174.710 175.996 -1.286 RESID 8 (A): CA 50.210 50.210 48.677 1.533 RESID 8 (A): CB 16.930 16.930 19.490 -2.560 RESID 8 (A): H 8.280 8.280 8.102 0.178 RESID 9 (P): HA 4.180 4.180 4.747 -0.567 RESID 9 (P): C 176.700 176.700 176.336 0.364 RESID 9 (P): CA 61.490 61.490 62.349 -0.859 RESID 9 (P): CB 30.360 30.360 30.222 0.138 RESID 10 (S): N 112.100 112.100 117.140 -5.040 RESID 10 (S): HA 4.630 4.630 4.298 0.332 RESID 10 (S): C 174.190 174.190 174.805 -0.615 RESID 10 (S): CA 55.360 55.360 58.646 -3.286 RESID 10 (S): CB 64.550 64.550 63.507 1.043 RESID 10 (S): H 7.450 7.450 8.090 -0.640 RESID 11 (A): N 129.980 129.980 129.524 0.456 RESID 11 (A): HA 4.496 4.496 4.140 0.356 RESID 11 (A): C 178.510 178.510 177.923 0.587 RESID 11 (A): CA 54.810 54.810 52.387 2.423 RESID 11 (A): CB 19.910 19.910 19.111 0.799 RESID 11 (A): H 9.210 9.210 8.222 0.988 RESID 12 (G): N 104.410 104.410 105.249 -0.839 RESID 12 (G): C 174.850 174.850 175.547 -0.697 RESID 12 (G): CA 44.450 44.450 45.704 -1.254 RESID 12 (G): H 8.190 8.190 8.179 0.011 RESID 14 (C): HA 4.250 4.250 4.738 -0.488 RESID 14 (C): C 172.410 172.410 173.844 -1.434 RESID 14 (C): CA 59.750 59.750 57.638 2.112 RESID 14 (C): CB 39.130 39.130 30.624 8.506 RESID 15 (F): N 116.000 116.000 123.383 -7.383 RESID 15 (F): HA 4.380 4.380 4.808 -0.428 RESID 15 (F): C 174.300 174.300 174.166 0.134 RESID 15 (F): CA 56.830 56.830 56.957 -0.127 RESID 15 (F): CB 39.440 39.440 39.149 0.291 RESID 15 (F): H 7.960 7.960 8.808 -0.848 RESID 16 (A): N 125.630 125.630 131.647 -6.017 RESID 16 (A): HA 4.320 4.320 4.217 0.103 RESID 16 (A): C 174.300 174.300 175.149 -0.849 RESID 16 (A): CA 50.130 50.130 51.541 -1.411 RESID 16 (A): CB 19.180 19.180 21.641 -2.461 RESID 16 (A): H 7.800 7.800 7.968 -0.168 RESID 17 (F): N 116.330 116.330 123.450 -7.120 RESID 17 (F): HA 4.390 4.390 4.973 -0.583 RESID 17 (F): C 175.310 175.310 173.808 1.502 RESID 17 (F): CA 57.160 57.160 55.937 1.223 RESID 17 (F): CB 39.380 39.380 41.336 -1.956 RESID 17 (F): H 7.330 7.330 8.248 -0.918 RESID 18 (V): N 122.890 122.890 124.290 -1.400 RESID 18 (V): HA 4.475 4.475 4.381 0.094 RESID 18 (V): C 173.590 173.590 173.210 0.380 RESID 18 (V): CA 58.900 58.900 58.077 0.823 RESID 18 (V): CB 33.900 33.900 34.340 -0.440 RESID 18 (V): H 8.680 8.680 8.688 -0.008 RESID 19 (P): HA 4.275 4.275 4.576 -0.301 RESID 19 (P): C 176.940 176.940 176.341 0.599 RESID 19 (P): CA 64.060 64.060 62.570 1.490 RESID 19 (P): CB 31.710 31.710 31.765 -0.055 RESID 20 (S): N 120.230 120.230 117.237 2.993 RESID 20 (S): HA 4.780 4.780 4.761 0.019 RESID 20 (S): C 170.900 170.900 173.141 -2.241 RESID 20 (S): CA 57.450 57.450 56.037 1.413 RESID 20 (S): CB 67.910 67.910 66.139 1.770 RESID 20 (S): H 8.390 8.390 8.195 0.195 RESID 21 (Y): N 118.220 118.220 119.628 -1.408 RESID 21 (Y): HA 5.600 5.600 5.152 0.448 RESID 21 (Y): C 173.770 173.770 174.894 -1.124 RESID 21 (Y): CA 57.740 57.740 57.888 -0.148 RESID 21 (Y): CB 42.660 42.660 42.103 0.557 RESID 21 (Y): H 9.020 9.020 8.282 0.738 RESID 22 (Y): N 119.260 119.260 125.352 -6.092 RESID 22 (Y): HA 5.110 5.110 4.709 0.401 RESID 22 (Y): C 172.610 172.610 173.987 -1.377 RESID 22 (Y): CA 55.380 55.380 56.373 -0.993 RESID 22 (Y): CB 41.550 41.550 41.686 -0.136 RESID 22 (Y): H 9.410 9.410 9.588 -0.178 RESID 23 (Y): N 123.200 123.200 130.056 -6.856 RESID 23 (Y): HA 4.382 4.382 4.823 -0.441 RESID 23 (Y): C 173.250 173.250 174.405 -1.155 RESID 23 (Y): CA 58.360 58.360 57.801 0.559 RESID 23 (Y): CB 39.570 39.570 39.446 0.124 RESID 23 (Y): H 10.190 10.190 8.803 1.387 RESID 24 (N): N 126.280 126.280 127.374 -1.094 RESID 24 (N): HA 4.550 4.550 4.748 -0.198 RESID 24 (N): C 174.000 174.000 175.221 -1.221 RESID 24 (N): CA 51.360 51.360 51.733 -0.373 RESID 24 (N): CB 40.040 40.040 39.290 0.750 RESID 24 (N): H 7.890 7.890 8.607 -0.717 RESID 25 (Q): N 122.760 122.760 123.012 -0.252 RESID 25 (Q): HA 3.691 3.691 3.807 -0.116 RESID 25 (Q): C 175.670 175.670 176.775 -1.105 RESID 25 (Q): CA 57.480 57.480 58.139 -0.659 RESID 25 (Q): CB 28.120 28.120 27.730 0.390 RESID 25 (Q): H 8.440 8.440 7.929 0.511 RESID 26 (Y): N 119.190 119.190 119.420 -0.230 RESID 26 (Y): HA 4.160 4.160 4.281 -0.121 RESID 26 (Y): C 176.520 176.520 176.743 -0.223 RESID 26 (Y): CA 60.170 60.170 59.934 0.236 RESID 26 (Y): CB 36.880 36.880 37.708 -0.828 RESID 26 (Y): H 7.810 7.810 7.644 0.166 RESID 27 (S): N 109.600 109.600 111.781 -2.181 RESID 27 (S): HA 4.330 4.330 4.598 -0.268 RESID 27 (S): C 174.830 174.830 173.860 0.970 RESID 27 (S): CA 57.490 57.490 57.315 0.175 RESID 27 (S): CB 64.640 64.640 64.133 0.507 RESID 27 (S): H 7.350 7.350 7.573 -0.223 RESID 28 (N): N 119.830 119.830 119.033 0.797 RESID 28 (N): HA 4.060 4.060 4.390 -0.330 RESID 28 (N): C 173.040 173.040 174.171 -1.131 RESID 28 (N): CA 53.830 53.830 54.727 -0.897 RESID 28 (N): CB 37.400 37.400 38.096 -0.696 RESID 28 (N): H 7.930 7.930 7.932 -0.002 RESID 29 (T): N 103.070 103.070 112.178 -9.108 RESID 29 (T): HA 4.441 4.441 4.752 -0.311 RESID 29 (T): C 172.980 172.980 171.861 1.119 RESID 29 (T): CA 58.920 58.920 61.490 -2.570 RESID 29 (T): CB 73.260 73.260 71.443 1.817 RESID 29 (T): H 6.990 6.990 7.727 -0.737 RESID 30 (C): N 118.340 118.340 121.162 -2.822 RESID 30 (C): HA 5.462 5.462 5.520 -0.058 RESID 30 (C): C 173.320 173.320 173.406 -0.086 RESID 30 (C): CA 57.750 57.750 57.739 0.011 RESID 30 (C): CB 50.680 50.680 30.716 19.964 RESID 30 (C): H 8.954 8.954 8.666 0.288 RESID 31 (H): N 118.930 118.930 123.863 -4.933 RESID 31 (H): HA 4.780 4.780 5.073 -0.293 RESID 31 (H): C 172.790 172.790 173.637 -0.847 RESID 31 (H): CA 53.530 53.530 55.381 -1.851 RESID 31 (H): CB 33.040 33.040 33.250 -0.210 RESID 31 (H): H 9.010 9.010 9.718 -0.708 RESID 32 (S): N 117.600 117.600 120.431 -2.831 RESID 32 (S): HA 4.700 4.700 4.273 0.427 RESID 32 (S): C 174.930 174.930 173.836 1.094 RESID 32 (S): CA 57.980 57.980 59.161 -1.181 RESID 32 (S): CB 64.440 64.440 63.165 1.275 RESID 32 (S): H 8.740 8.740 8.307 0.433 RESID 33 (F): N 120.690 120.690 120.138 0.552 RESID 33 (F): HA 4.790 4.790 5.021 -0.231 RESID 33 (F): C 171.810 171.810 173.796 -1.986 RESID 33 (F): CA 56.200 56.200 56.072 0.128 RESID 33 (F): CB 40.230 40.230 41.277 -1.047 RESID 33 (F): H 8.830 8.830 8.941 -0.111 RESID 34 (T): N 116.650 116.650 112.191 4.459 RESID 34 (T): HA 3.965 3.965 4.179 -0.214 RESID 34 (T): C 172.600 172.600 172.473 0.127 RESID 34 (T): CA 61.980 61.980 61.158 0.822 RESID 34 (T): CB 68.530 68.530 69.657 -1.127 RESID 34 (T): H 8.400 8.400 8.092 0.308 RESID 35 (Y): N 127.790 127.790 125.444 2.346 RESID 35 (Y): HA 4.500 4.500 4.709 -0.209 RESID 35 (Y): C 174.200 174.200 173.996 0.204 RESID 35 (Y): CA 55.130 55.130 56.699 -1.569 RESID 35 (Y): CB 39.650 39.650 41.848 -2.198 RESID 35 (Y): H 8.010 8.010 8.505 -0.495 RESID 39 (G): N 103.730 103.730 110.601 -6.871 RESID 39 (G): C 175.700 175.700 174.514 1.186 RESID 39 (G): CA 45.370 45.370 45.560 -0.190 RESID 39 (G): H 8.500 8.500 8.527 -0.027 RESID 40 (G): N 110.170 110.170 113.116 -2.946 RESID 40 (G): C 173.140 173.140 175.110 -1.970 RESID 40 (G): CA 44.320 44.320 45.045 -0.726 RESID 40 (G): H 8.670 8.670 7.938 0.732 RESID 41 (N): N 116.960 116.960 124.153 -7.193 RESID 41 (N): HA 4.560 4.560 4.533 0.027 RESID 41 (N): C 173.670 173.670 176.580 -2.910 RESID 41 (N): CA 51.850 51.850 53.322 -1.472 RESID 41 (N): CB 40.230 40.230 39.494 0.736 RESID 41 (N): H 8.790 8.790 8.260 0.530 RESID 42 (A): N 113.290 113.290 121.923 -8.633 RESID 42 (A): HA 3.720 3.720 4.033 -0.313 RESID 42 (A): C 177.220 177.220 178.473 -1.253 RESID 42 (A): CA 52.810 52.810 54.331 -1.521 RESID 42 (A): CB 17.980 17.980 18.277 -0.298 RESID 42 (A): H 7.590 7.590 8.582 -0.992 RESID 43 (N): N 117.710 117.710 114.862 2.848 RESID 43 (N): HA 4.700 4.700 4.372 0.328 RESID 43 (N): C 173.660 173.660 175.170 -1.510 RESID 43 (N): CA 50.630 50.630 53.720 -3.090 RESID 43 (N): CB 34.840 34.840 38.349 -3.509 RESID 43 (N): H 7.900 7.900 8.043 -0.143 RESID 44 (R): N 120.690 120.690 119.982 0.708 RESID 44 (R): HA 4.692 4.692 4.043 0.649 RESID 44 (R): C 173.530 173.530 174.880 -1.350 RESID 44 (R): CA 56.660 56.660 57.009 -0.349 RESID 44 (R): CB 31.450 31.450 30.309 1.141 RESID 44 (R): H 6.860 6.860 6.991 -0.131 RESID 45 (F): N 123.690 123.690 122.825 0.865 RESID 45 (F): HA 4.810 4.810 4.892 -0.082 RESID 45 (F): C 175.420 175.420 174.796 0.624 RESID 45 (F): CA 55.670 55.670 56.761 -1.091 RESID 45 (F): CB 43.790 43.790 43.300 0.490 RESID 45 (F): H 9.340 9.340 8.062 1.278 RESID 46 (R): N 120.920 120.920 118.233 2.687 RESID 46 (R): HA 4.397 4.397 4.653 -0.256 RESID 46 (R): C 176.560 176.560 175.448 1.112 RESID 46 (R): CA 58.210 58.210 55.494 2.716 RESID 46 (R): CB 30.900 30.900 31.081 -0.181 RESID 46 (R): H 9.080 9.080 8.709 0.371 RESID 47 (T): N 102.800 102.800 112.088 -9.288 RESID 47 (T): HA 4.660 4.660 4.157 0.503 RESID 47 (T): C 174.110 174.110 173.278 0.832 RESID 47 (T): CA 58.170 58.170 59.344 -1.174 RESID 47 (T): CB 72.380 72.380 71.149 1.231 RESID 47 (T): H 7.230 7.230 7.301 -0.071 RESID 48 (I): N 123.200 123.200 123.796 -0.596 RESID 48 (I): HA 2.901 2.901 3.470 -0.569 RESID 48 (I): C 176.420 176.420 175.663 0.757 RESID 48 (I): CA 64.000 64.000 63.255 0.745 RESID 48 (I): CB 37.060 37.060 38.025 -0.965 RESID 48 (I): H 8.110 8.110 7.931 0.179 RESID 49 (D): N 119.560 119.560 119.686 -0.126 RESID 49 (D): HA 4.130 4.130 4.219 -0.089 RESID 49 (D): C 177.740 177.740 178.116 -0.376 RESID 49 (D): CA 56.690 56.690 57.652 -0.962 RESID 49 (D): CB 39.970 39.970 40.518 -0.548 RESID 49 (D): H 7.700 7.700 7.665 0.035 RESID 50 (E): N 117.720 117.720 118.965 -1.245 RESID 50 (E): HA 3.710 3.710 4.155 -0.445 RESID 50 (E): C 177.550 177.550 178.411 -0.861 RESID 50 (E): CA 58.550 58.550 58.465 0.085 RESID 50 (E): CB 29.190 29.190 29.564 -0.373 RESID 50 (E): H 7.410 7.410 7.591 -0.181 RESID 51 (C): N 120.260 120.260 119.310 0.950 RESID 51 (C): HA 1.650 1.650 2.687 -1.037 RESID 51 (C): C 175.070 175.070 175.930 -0.860 RESID 51 (C): CA 59.120 59.120 61.073 -1.953 RESID 51 (C): CB 43.000 43.000 25.788 17.212 RESID 51 (C): H 6.760 6.760 7.605 -0.845 RESID 52 (N): N 120.160 120.160 119.428 0.732 RESID 52 (N): HA 4.090 4.090 4.348 -0.258 RESID 52 (N): C 177.820 177.820 177.504 0.316 RESID 52 (N): CA 55.060 55.060 56.042 -0.982 RESID 52 (N): CB 37.500 37.500 37.702 -0.202 RESID 52 (N): H 8.650 8.650 8.462 0.188 RESID 53 (R): N 117.000 117.000 118.370 -1.370 RESID 53 (R): HA 3.770 3.770 4.021 -0.251 RESID 53 (R): C 177.360 177.360 177.545 -0.185 RESID 53 (R): CA 58.490 58.490 58.710 -0.220 RESID 53 (R): CB 30.180 30.180 29.213 0.967 RESID 53 (R): H 7.900 7.900 7.607 0.293 RESID 54 (T): N 112.080 112.080 112.115 -0.035 RESID 54 (T): HA 3.838 3.838 4.466 -0.628 RESID 54 (T): C 174.990 174.990 174.553 0.437 RESID 54 (T): CA 65.740 65.740 63.508 2.232 RESID 54 (T): CB 68.870 68.870 70.205 -1.335 RESID 54 (T): H 7.260 7.260 7.569 -0.309 RESID 55 (C): N 112.540 112.540 117.184 -4.644 RESID 55 (C): HA 4.400 4.400 4.418 -0.018 RESID 55 (C): C 172.940 172.940 174.067 -1.127 RESID 55 (C): CA 54.230 54.230 58.112 -3.882 RESID 55 (C): CB 42.930 42.930 29.353 13.577 RESID 55 (C): H 7.590 7.590 7.394 0.196 RESID 56 (V): N 119.720 119.720 123.522 -3.802 RESID 56 (V): HA 3.631 3.631 4.019 -0.388 RESID 56 (V): C 176.710 176.710 176.432 0.278 RESID 56 (V): CA 64.540 64.540 63.507 1.033 RESID 56 (V): CB 30.970 30.970 31.430 -0.460 RESID 56 (V): H 7.280 7.280 7.786 -0.506 N HA C CA CB H RESID 3 (R): 0.884 -0.441 0.621 0.276 -0.254 -0.254 RESID 4 (F): -4.754 -0.242 0.595 -0.538 -1.028 -0.776 RESID 5 (C): 5.468 -0.185 -1.511 0.919 12.840 0.086 RESID 6 (E): -9.096 -0.262 0.199 0.369 -0.881 -0.297 RESID 7 (L): -1.096 -0.280 1.082 0.513 -0.926 0.000 RESID 8 (A): 4.159 -0.670 -1.286 1.533 -2.560 0.178 RESID 9 (P): ----- -0.567 0.364 -0.859 0.138 ----- RESID 10 (S): -5.040 0.332 -0.615 -3.286 1.043 -0.640 RESID 11 (A): 0.456 0.356 0.587 2.423 0.799 0.988 RESID 12 (G): -0.839 ----- -0.697 -1.254 ----- 0.011 RESID 14 (C): ----- -0.488 -1.434 2.112 8.506 ----- RESID 15 (F): -7.383 -0.428 0.134 -0.127 0.291 -0.848 RESID 16 (A): -6.017 0.103 -0.849 -1.411 -2.461 -0.168 RESID 17 (F): -7.120 -0.583 1.502 1.223 -1.956 -0.918 RESID 18 (V): -1.400 0.094 0.380 0.823 -0.440 -0.008 RESID 19 (P): ----- -0.301 0.599 1.490 -0.055 ----- RESID 20 (S): 2.993 0.019 -2.241 1.413 1.770 0.195 RESID 21 (Y): -1.408 0.448 -1.124 -0.148 0.557 0.738 RESID 22 (Y): -6.092 0.401 -1.377 -0.993 -0.136 -0.178 RESID 23 (Y): -6.856 -0.441 -1.155 0.559 0.124 1.387 RESID 24 (N): -1.094 -0.198 -1.221 -0.373 0.750 -0.717 RESID 25 (Q): -0.252 -0.116 -1.105 -0.659 0.390 0.511 RESID 26 (Y): -0.230 -0.121 -0.223 0.236 -0.828 0.166 RESID 27 (S): -2.181 -0.268 0.970 0.175 0.507 -0.223 RESID 28 (N): 0.797 -0.330 -1.131 -0.897 -0.696 -0.002 RESID 29 (T): -9.108 -0.311 1.119 -2.570 1.817 -0.737 RESID 30 (C): -2.822 -0.058 -0.086 0.011 19.964 0.288 RESID 31 (H): -4.933 -0.293 -0.847 -1.851 -0.210 -0.708 RESID 32 (S): -2.831 0.427 1.094 -1.181 1.275 0.433 RESID 33 (F): 0.552 -0.231 -1.986 0.128 -1.047 -0.111 RESID 34 (T): 4.459 -0.214 0.127 0.822 -1.127 0.308 RESID 35 (Y): 2.346 -0.209 0.204 -1.569 -2.198 -0.495 RESID 39 (G): -6.871 ----- 1.186 -0.190 ----- -0.027 RESID 40 (G): -2.946 ----- -1.970 -0.726 ----- 0.732 RESID 41 (N): -7.193 0.027 -2.910 -1.472 0.736 0.530 RESID 42 (A): -8.633 -0.313 -1.253 -1.521 -0.298 -0.992 RESID 43 (N): 2.848 0.328 -1.510 -3.090 -3.509 -0.143 RESID 44 (R): 0.708 0.649 -1.350 -0.349 1.141 -0.131 RESID 45 (F): 0.865 -0.082 0.624 -1.091 0.490 1.278 RESID 46 (R): 2.687 -0.256 1.112 2.716 -0.181 0.371 RESID 47 (T): -9.288 0.503 0.832 -1.174 1.231 -0.071 RESID 48 (I): -0.596 -0.569 0.757 0.745 -0.965 0.179 RESID 49 (D): -0.126 -0.089 -0.376 -0.962 -0.548 0.035 RESID 50 (E): -1.245 -0.445 -0.861 0.085 -0.373 -0.181 RESID 51 (C): 0.950 -1.037 -0.860 -1.953 17.212 -0.845 RESID 52 (N): 0.732 -0.258 0.316 -0.982 -0.202 0.188 RESID 53 (R): -1.370 -0.251 -0.185 -0.220 0.967 0.293 RESID 54 (T): -0.035 -0.628 0.437 2.232 -1.335 -0.309 RESID 55 (C): -4.644 -0.018 -1.127 -3.882 13.577 0.196 RESID 56 (V): -3.802 -0.388 0.278 1.033 -0.460 -0.506 DATA CS_STAT_INFO N RMS: 4.379 ppm Count: 47 Average Difference: 2.051 +/- 3.911 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 54 Average Difference: 0.155 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 51 Average Difference: 0.308 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.438 ppm Count: 51 Average Difference: 0.255 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 4.950 ppm Count: 48 Average Difference: -1.268 +/- 4.836 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 47 Average Difference: 0.025 +/- 0.546 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.430 -0.413 RESID 2 (P): C 177.920 177.920 177.910 0.010 RESID 2 (P): CA 62.800 62.800 62.470 0.330 RESID 2 (P): CB 32.050 32.050 32.657 -0.607 RESID 3 (R): N 122.340 122.340 120.652 1.688 RESID 3 (R): HA 3.786 3.786 4.294 -0.508 RESID 3 (R): C 178.950 178.950 175.605 3.345 RESID 3 (R): CA 58.410 58.410 57.673 0.737 RESID 3 (R): CB 29.220 29.220 28.706 0.514 RESID 3 (R): H 8.550 8.550 8.810 -0.260 RESID 4 (F): N 113.010 113.010 116.577 -3.567 RESID 4 (F): HA 4.300 4.300 4.569 -0.269 RESID 4 (F): C 176.070 176.070 176.019 0.051 RESID 4 (F): CA 58.220 58.220 57.181 1.039 RESID 4 (F): CB 37.310 37.310 37.842 -0.531 RESID 4 (F): H 7.150 7.150 7.447 -0.297 RESID 5 (C): N 118.600 118.600 113.767 4.833 RESID 5 (C): HA 4.130 4.130 4.413 -0.283 RESID 5 (C): C 173.450 173.450 175.227 -1.777 RESID 5 (C): CA 57.960 57.960 57.777 0.183 RESID 5 (C): CB 39.210 39.210 26.672 12.538 RESID 5 (C): H 7.090 7.090 7.000 0.090 RESID 6 (E): N 110.710 110.710 119.452 -8.742 RESID 6 (E): HA 4.182 4.182 4.414 -0.232 RESID 6 (E): C 176.310 176.310 176.031 0.279 RESID 6 (E): CA 55.510 55.510 55.180 0.330 RESID 6 (E): CB 28.160 28.160 28.626 -0.466 RESID 6 (E): H 7.300 7.300 8.116 -0.816 RESID 7 (L): N 119.090 119.090 120.658 -1.568 RESID 7 (L): HA 4.160 4.160 4.407 -0.247 RESID 7 (L): C 176.630 176.630 176.063 0.567 RESID 7 (L): CA 54.510 54.510 53.668 0.842 RESID 7 (L): CB 42.330 42.330 42.670 -0.340 RESID 7 (L): H 7.210 7.210 7.400 -0.190 RESID 8 (A): N 124.490 124.490 122.362 2.128 RESID 8 (A): HA 4.250 4.250 4.780 -0.530 RESID 8 (A): C 174.710 174.710 175.708 -0.998 RESID 8 (A): CA 50.210 50.210 48.665 1.545 RESID 8 (A): CB 16.930 16.930 19.355 -2.425 RESID 8 (A): H 8.280 8.280 8.236 0.044 RESID 9 (P): HA 4.180 4.180 4.648 -0.468 RESID 9 (P): C 176.700 176.700 176.359 0.341 RESID 9 (P): CA 61.490 61.490 62.982 -1.492 RESID 9 (P): CB 30.360 30.360 32.116 -1.756 RESID 10 (S): N 112.100 112.100 121.162 -9.062 RESID 10 (S): HA 4.630 4.630 4.426 0.204 RESID 10 (S): C 174.190 174.190 175.040 -0.850 RESID 10 (S): CA 55.360 55.360 56.825 -1.466 RESID 10 (S): CB 64.550 64.550 62.515 2.035 RESID 10 (S): H 7.450 7.450 8.463 -1.013 RESID 11 (A): N 129.980 129.980 128.696 1.284 RESID 11 (A): HA 4.496 4.496 4.164 0.332 RESID 11 (A): C 178.510 178.510 178.769 -0.259 RESID 11 (A): CA 54.810 54.810 53.297 1.513 RESID 11 (A): CB 19.910 19.910 18.899 1.011 RESID 11 (A): H 9.210 9.210 8.209 1.001 RESID 12 (G): N 104.410 104.410 105.430 -1.020 RESID 12 (G): C 174.850 174.850 175.578 -0.728 RESID 12 (G): CA 44.450 44.450 44.930 -0.480 RESID 12 (G): H 8.190 8.190 8.280 -0.090 RESID 14 (C): HA 4.250 4.250 4.636 -0.386 RESID 14 (C): C 172.410 172.410 173.438 -1.028 RESID 14 (C): CA 59.750 59.750 57.934 1.816 RESID 14 (C): CB 39.130 39.130 30.421 8.709 RESID 15 (F): N 116.000 116.000 123.909 -7.909 RESID 15 (F): HA 4.380 4.380 4.624 -0.244 RESID 15 (F): C 174.300 174.300 174.601 -0.301 RESID 15 (F): CA 56.830 56.830 57.844 -1.014 RESID 15 (F): CB 39.440 39.440 38.903 0.537 RESID 15 (F): H 7.960 7.960 8.679 -0.719 RESID 16 (A): N 125.630 125.630 130.616 -4.986 RESID 16 (A): HA 4.320 4.320 4.632 -0.312 RESID 16 (A): C 174.300 174.300 175.416 -1.116 RESID 16 (A): CA 50.130 50.130 51.910 -1.780 RESID 16 (A): CB 19.180 19.180 21.818 -2.638 RESID 16 (A): H 7.800 7.800 8.093 -0.293 RESID 17 (F): N 116.330 116.330 121.359 -5.029 RESID 17 (F): HA 4.390 4.390 4.619 -0.229 RESID 17 (F): C 175.310 175.310 174.215 1.095 RESID 17 (F): CA 57.160 57.160 56.196 0.964 RESID 17 (F): CB 39.380 39.380 40.018 -0.638 RESID 17 (F): H 7.330 7.330 8.346 -1.016 RESID 18 (V): N 122.890 122.890 124.455 -1.565 RESID 18 (V): HA 4.475 4.475 4.783 -0.308 RESID 18 (V): C 173.590 173.590 173.740 -0.150 RESID 18 (V): CA 58.900 58.900 58.802 0.098 RESID 18 (V): CB 33.900 33.900 33.706 0.194 RESID 18 (V): H 8.680 8.680 8.778 -0.098 RESID 19 (P): HA 4.275 4.275 4.636 -0.361 RESID 19 (P): C 176.940 176.940 176.486 0.454 RESID 19 (P): CA 64.060 64.060 62.921 1.139 RESID 19 (P): CB 31.710 31.710 31.621 0.089 RESID 20 (S): N 120.230 120.230 119.322 0.908 RESID 20 (S): HA 4.780 4.780 4.781 -0.001 RESID 20 (S): C 170.900 170.900 173.292 -2.392 RESID 20 (S): CA 57.450 57.450 57.271 0.179 RESID 20 (S): CB 67.910 67.910 66.559 1.351 RESID 20 (S): H 8.390 8.390 7.885 0.505 RESID 21 (Y): N 118.220 118.220 118.491 -0.271 RESID 21 (Y): HA 5.600 5.600 5.271 0.329 RESID 21 (Y): C 173.770 173.770 175.434 -1.664 RESID 21 (Y): CA 57.740 57.740 58.233 -0.493 RESID 21 (Y): CB 42.660 42.660 41.744 0.916 RESID 21 (Y): H 9.020 9.020 8.997 0.023 RESID 22 (Y): N 119.260 119.260 123.104 -3.844 RESID 22 (Y): HA 5.110 5.110 4.710 0.400 RESID 22 (Y): C 172.610 172.610 174.229 -1.619 RESID 22 (Y): CA 55.380 55.380 56.036 -0.656 RESID 22 (Y): CB 41.550 41.550 42.963 -1.413 RESID 22 (Y): H 9.410 9.410 9.713 -0.303 RESID 23 (Y): N 123.200 123.200 123.723 -0.523 RESID 23 (Y): HA 4.382 4.382 4.893 -0.511 RESID 23 (Y): C 173.250 173.250 174.104 -0.854 RESID 23 (Y): CA 58.360 58.360 56.808 1.552 RESID 23 (Y): CB 39.570 39.570 40.898 -1.328 RESID 23 (Y): H 10.190 10.190 8.166 2.024 RESID 24 (N): N 126.280 126.280 128.136 -1.856 RESID 24 (N): HA 4.550 4.550 4.926 -0.376 RESID 24 (N): C 174.000 174.000 175.364 -1.364 RESID 24 (N): CA 51.360 51.360 51.645 -0.285 RESID 24 (N): CB 40.040 40.040 38.552 1.488 RESID 24 (N): H 7.890 7.890 8.659 -0.769 RESID 25 (Q): N 122.760 122.760 123.040 -0.280 RESID 25 (Q): HA 3.691 3.691 3.618 0.073 RESID 25 (Q): C 175.670 175.670 176.859 -1.189 RESID 25 (Q): CA 57.480 57.480 58.338 -0.858 RESID 25 (Q): CB 28.120 28.120 27.428 0.692 RESID 25 (Q): H 8.440 8.440 7.872 0.568 RESID 26 (Y): N 119.190 119.190 119.634 -0.444 RESID 26 (Y): HA 4.160 4.160 4.268 -0.108 RESID 26 (Y): C 176.520 176.520 177.110 -0.590 RESID 26 (Y): CA 60.170 60.170 60.137 0.033 RESID 26 (Y): CB 36.880 36.880 37.613 -0.733 RESID 26 (Y): H 7.810 7.810 7.543 0.267 RESID 27 (S): N 109.600 109.600 112.477 -2.877 RESID 27 (S): HA 4.330 4.330 4.502 -0.172 RESID 27 (S): C 174.830 174.830 174.305 0.525 RESID 27 (S): CA 57.490 57.490 57.311 0.179 RESID 27 (S): CB 64.640 64.640 63.874 0.766 RESID 27 (S): H 7.350 7.350 7.682 -0.332 RESID 28 (N): N 119.830 119.830 119.598 0.232 RESID 28 (N): HA 4.060 4.060 4.405 -0.345 RESID 28 (N): C 173.040 173.040 174.066 -1.026 RESID 28 (N): CA 53.830 53.830 54.734 -0.904 RESID 28 (N): CB 37.400 37.400 38.127 -0.727 RESID 28 (N): H 7.930 7.930 7.991 -0.061 RESID 29 (T): N 103.070 103.070 111.891 -8.821 RESID 29 (T): HA 4.441 4.441 4.723 -0.282 RESID 29 (T): C 172.980 172.980 172.060 0.920 RESID 29 (T): CA 58.920 58.920 61.488 -2.568 RESID 29 (T): CB 73.260 73.260 71.178 2.082 RESID 29 (T): H 6.990 6.990 7.837 -0.847 RESID 30 (C): N 118.340 118.340 118.875 -0.535 RESID 30 (C): HA 5.462 5.462 5.302 0.160 RESID 30 (C): C 173.320 173.320 173.485 -0.165 RESID 30 (C): CA 57.750 57.750 57.361 0.389 RESID 30 (C): CB 50.680 50.680 31.593 19.087 RESID 30 (C): H 8.954 8.954 8.633 0.321 RESID 31 (H): N 118.930 118.930 120.125 -1.195 RESID 31 (H): HA 4.780 4.780 4.985 -0.205 RESID 31 (H): C 172.790 172.790 173.513 -0.723 RESID 31 (H): CA 53.530 53.530 55.454 -1.924 RESID 31 (H): CB 33.040 33.040 33.371 -0.331 RESID 31 (H): H 9.010 9.010 9.253 -0.243 RESID 32 (S): N 117.600 117.600 118.129 -0.529 RESID 32 (S): HA 4.700 4.700 4.283 0.417 RESID 32 (S): C 174.930 174.930 173.671 1.259 RESID 32 (S): CA 57.980 57.980 58.558 -0.578 RESID 32 (S): CB 64.440 64.440 63.515 0.925 RESID 32 (S): H 8.740 8.740 7.815 0.925 RESID 33 (F): N 120.690 120.690 118.790 1.900 RESID 33 (F): HA 4.790 4.790 4.966 -0.176 RESID 33 (F): C 171.810 171.810 173.594 -1.784 RESID 33 (F): CA 56.200 56.200 55.848 0.352 RESID 33 (F): CB 40.230 40.230 41.161 -0.931 RESID 33 (F): H 8.830 8.830 9.105 -0.275 RESID 34 (T): N 116.650 116.650 112.481 4.169 RESID 34 (T): HA 3.965 3.965 4.316 -0.351 RESID 34 (T): C 172.600 172.600 172.336 0.264 RESID 34 (T): CA 61.980 61.980 60.811 1.169 RESID 34 (T): CB 68.530 68.530 69.324 -0.794 RESID 34 (T): H 8.400 8.400 8.168 0.232 RESID 35 (Y): N 127.790 127.790 124.934 2.856 RESID 35 (Y): HA 4.500 4.500 4.493 0.007 RESID 35 (Y): C 174.200 174.200 175.093 -0.893 RESID 35 (Y): CA 55.130 55.130 56.645 -1.515 RESID 35 (Y): CB 39.650 39.650 42.213 -2.563 RESID 35 (Y): H 8.010 8.010 7.813 0.197 RESID 39 (G): N 103.730 103.730 105.758 -2.028 RESID 39 (G): C 175.700 175.700 172.832 2.868 RESID 39 (G): CA 45.370 45.370 44.526 0.843 RESID 39 (G): H 8.500 8.500 7.354 1.146 RESID 40 (G): N 110.170 110.170 107.215 2.955 RESID 40 (G): C 173.140 173.140 172.629 0.511 RESID 40 (G): CA 44.320 44.320 44.594 -0.274 RESID 40 (G): H 8.670 8.670 7.805 0.865 RESID 41 (N): N 116.960 116.960 117.755 -0.795 RESID 41 (N): HA 4.560 4.560 4.930 -0.370 RESID 41 (N): C 173.670 173.670 175.605 -1.935 RESID 41 (N): CA 51.850 51.850 52.000 -0.150 RESID 41 (N): CB 40.230 40.230 39.907 0.323 RESID 41 (N): H 8.790 8.790 8.761 0.029 RESID 42 (A): N 113.290 113.290 122.683 -9.393 RESID 42 (A): HA 3.720 3.720 4.050 -0.330 RESID 42 (A): C 177.220 177.220 178.412 -1.192 RESID 42 (A): CA 52.810 52.810 54.602 -1.792 RESID 42 (A): CB 17.980 17.980 18.447 -0.467 RESID 42 (A): H 7.590 7.590 8.640 -1.050 RESID 43 (N): N 117.710 117.710 115.330 2.380 RESID 43 (N): HA 4.700 4.700 4.488 0.212 RESID 43 (N): C 173.660 173.660 175.057 -1.397 RESID 43 (N): CA 50.630 50.630 54.153 -3.523 RESID 43 (N): CB 34.840 34.840 38.472 -3.632 RESID 43 (N): H 7.900 7.900 8.113 -0.213 RESID 44 (R): N 120.690 120.690 120.100 0.590 RESID 44 (R): HA 4.692 4.692 4.575 0.117 RESID 44 (R): C 173.530 173.530 175.097 -1.567 RESID 44 (R): CA 56.660 56.660 57.041 -0.381 RESID 44 (R): CB 31.450 31.450 30.175 1.275 RESID 44 (R): H 6.860 6.860 7.102 -0.242 RESID 45 (F): N 123.690 123.690 122.721 0.969 RESID 45 (F): HA 4.810 4.810 4.886 -0.076 RESID 45 (F): C 175.420 175.420 175.349 0.071 RESID 45 (F): CA 55.670 55.670 56.889 -1.219 RESID 45 (F): CB 43.790 43.790 43.271 0.519 RESID 45 (F): H 9.340 9.340 9.015 0.325 RESID 46 (R): N 120.920 120.920 118.654 2.266 RESID 46 (R): HA 4.397 4.397 4.616 -0.219 RESID 46 (R): C 176.560 176.560 175.671 0.889 RESID 46 (R): CA 58.210 58.210 56.314 1.896 RESID 46 (R): CB 30.900 30.900 30.604 0.296 RESID 46 (R): H 9.080 9.080 8.754 0.326 RESID 47 (T): N 102.800 102.800 112.631 -9.831 RESID 47 (T): HA 4.660 4.660 3.397 1.263 RESID 47 (T): C 174.110 174.110 172.997 1.113 RESID 47 (T): CA 58.170 58.170 60.037 -1.867 RESID 47 (T): CB 72.380 72.380 70.403 1.977 RESID 47 (T): H 7.230 7.230 7.403 -0.173 RESID 48 (I): N 123.200 123.200 123.792 -0.592 RESID 48 (I): HA 2.901 2.901 3.741 -0.840 RESID 48 (I): C 176.420 176.420 175.829 0.591 RESID 48 (I): CA 64.000 64.000 63.199 0.801 RESID 48 (I): CB 37.060 37.060 38.399 -1.339 RESID 48 (I): H 8.110 8.110 8.170 -0.060 RESID 49 (D): N 119.560 119.560 120.051 -0.491 RESID 49 (D): HA 4.130 4.130 4.320 -0.190 RESID 49 (D): C 177.740 177.740 178.725 -0.985 RESID 49 (D): CA 56.690 56.690 57.581 -0.891 RESID 49 (D): CB 39.970 39.970 39.921 0.049 RESID 49 (D): H 7.700 7.700 7.704 -0.004 RESID 50 (E): N 117.720 117.720 119.850 -2.130 RESID 50 (E): HA 3.710 3.710 4.231 -0.521 RESID 50 (E): C 177.550 177.550 178.392 -0.842 RESID 50 (E): CA 58.550 58.550 58.795 -0.246 RESID 50 (E): CB 29.190 29.190 29.789 -0.599 RESID 50 (E): H 7.410 7.410 7.650 -0.240 RESID 51 (C): N 120.260 120.260 119.262 0.998 RESID 51 (C): HA 1.650 1.650 3.063 -1.413 RESID 51 (C): C 175.070 175.070 176.010 -0.940 RESID 51 (C): CA 59.120 59.120 61.277 -2.157 RESID 51 (C): CB 43.000 43.000 25.571 17.429 RESID 51 (C): H 6.760 6.760 7.531 -0.771 RESID 52 (N): N 120.160 120.160 119.336 0.824 RESID 52 (N): HA 4.090 4.090 4.356 -0.266 RESID 52 (N): C 177.820 177.820 177.573 0.247 RESID 52 (N): CA 55.060 55.060 56.206 -1.146 RESID 52 (N): CB 37.500 37.500 38.140 -0.640 RESID 52 (N): H 8.650 8.650 8.552 0.098 RESID 53 (R): N 117.000 117.000 118.189 -1.189 RESID 53 (R): HA 3.770 3.770 4.057 -0.287 RESID 53 (R): C 177.360 177.360 177.560 -0.200 RESID 53 (R): CA 58.490 58.490 58.661 -0.171 RESID 53 (R): CB 30.180 30.180 29.409 0.771 RESID 53 (R): H 7.900 7.900 7.557 0.343 RESID 54 (T): N 112.080 112.080 112.248 -0.168 RESID 54 (T): HA 3.838 3.838 4.491 -0.653 RESID 54 (T): C 174.990 174.990 174.655 0.335 RESID 54 (T): CA 65.740 65.740 63.677 2.063 RESID 54 (T): CB 68.870 68.870 70.523 -1.653 RESID 54 (T): H 7.260 7.260 7.658 -0.398 RESID 55 (C): N 112.540 112.540 118.008 -5.468 RESID 55 (C): HA 4.400 4.400 4.478 -0.078 RESID 55 (C): C 172.940 172.940 173.807 -0.867 RESID 55 (C): CA 54.230 54.230 58.326 -4.096 RESID 55 (C): CB 42.930 42.930 29.092 13.838 RESID 55 (C): H 7.590 7.590 8.104 -0.514 RESID 56 (V): N 119.720 119.720 123.092 -3.372 RESID 56 (V): HA 3.631 3.631 4.184 -0.553 RESID 56 (V): C 176.710 176.710 175.823 0.887 RESID 56 (V): CA 64.540 64.540 62.482 2.058 RESID 56 (V): CB 30.970 30.970 31.672 -0.702 RESID 56 (V): H 7.280 7.280 7.988 -0.708 N HA C CA CB H RESID 3 (R): 1.688 -0.508 3.345 0.737 0.514 -0.260 RESID 4 (F): -3.567 -0.269 0.051 1.039 -0.531 -0.297 RESID 5 (C): 4.833 -0.283 -1.777 0.183 12.538 0.090 RESID 6 (E): -8.742 -0.232 0.279 0.330 -0.466 -0.816 RESID 7 (L): -1.568 -0.247 0.567 0.842 -0.340 -0.190 RESID 8 (A): 2.128 -0.530 -0.998 1.545 -2.425 0.044 RESID 9 (P): ----- -0.468 0.341 -1.492 -1.756 ----- RESID 10 (S): -9.062 0.204 -0.850 -1.466 2.035 -1.013 RESID 11 (A): 1.284 0.332 -0.259 1.513 1.011 1.001 RESID 12 (G): -1.020 ----- -0.728 -0.480 ----- -0.090 RESID 14 (C): ----- -0.386 -1.028 1.816 8.709 ----- RESID 15 (F): -7.909 -0.244 -0.301 -1.014 0.537 -0.719 RESID 16 (A): -4.986 -0.312 -1.116 -1.780 -2.638 -0.293 RESID 17 (F): -5.029 -0.229 1.095 0.964 -0.638 -1.016 RESID 18 (V): -1.565 -0.308 -0.150 0.098 0.194 -0.098 RESID 19 (P): ----- -0.361 0.454 1.139 0.089 ----- RESID 20 (S): 0.908 -0.001 -2.392 0.179 1.351 0.505 RESID 21 (Y): -0.271 0.329 -1.664 -0.493 0.916 0.023 RESID 22 (Y): -3.844 0.400 -1.619 -0.656 -1.413 -0.303 RESID 23 (Y): -0.523 -0.511 -0.854 1.552 -1.328 2.024 RESID 24 (N): -1.856 -0.376 -1.364 -0.285 1.488 -0.769 RESID 25 (Q): -0.280 0.073 -1.189 -0.858 0.692 0.568 RESID 26 (Y): -0.444 -0.108 -0.590 0.033 -0.733 0.267 RESID 27 (S): -2.877 -0.172 0.525 0.179 0.766 -0.332 RESID 28 (N): 0.232 -0.345 -1.026 -0.904 -0.727 -0.061 RESID 29 (T): -8.821 -0.282 0.920 -2.568 2.082 -0.847 RESID 30 (C): -0.535 0.160 -0.165 0.389 19.087 0.321 RESID 31 (H): -1.195 -0.205 -0.723 -1.924 -0.331 -0.243 RESID 32 (S): -0.529 0.417 1.259 -0.578 0.925 0.925 RESID 33 (F): 1.900 -0.176 -1.784 0.352 -0.931 -0.275 RESID 34 (T): 4.169 -0.351 0.264 1.169 -0.794 0.232 RESID 35 (Y): 2.856 0.007 -0.893 -1.515 -2.563 0.197 RESID 39 (G): -2.028 ----- 2.868 0.843 ----- 1.146 RESID 40 (G): 2.955 ----- 0.511 -0.274 ----- 0.865 RESID 41 (N): -0.795 -0.370 -1.935 -0.150 0.323 0.029 RESID 42 (A): -9.393 -0.330 -1.192 -1.792 -0.467 -1.050 RESID 43 (N): 2.380 0.212 -1.397 -3.523 -3.632 -0.213 RESID 44 (R): 0.590 0.117 -1.567 -0.381 1.275 -0.242 RESID 45 (F): 0.969 -0.076 0.071 -1.219 0.519 0.325 RESID 46 (R): 2.266 -0.219 0.889 1.896 0.296 0.326 RESID 47 (T): -9.831 1.263 1.113 -1.867 1.977 -0.173 RESID 48 (I): -0.592 -0.840 0.591 0.801 -1.339 -0.060 RESID 49 (D): -0.491 -0.190 -0.985 -0.891 0.049 -0.004 RESID 50 (E): -2.130 -0.521 -0.842 -0.246 -0.599 -0.240 RESID 51 (C): 0.998 -1.413 -0.940 -2.157 17.429 -0.771 RESID 52 (N): 0.824 -0.266 0.247 -1.146 -0.640 0.098 RESID 53 (R): -1.189 -0.287 -0.200 -0.171 0.771 0.343 RESID 54 (T): -0.168 -0.653 0.335 2.063 -1.653 -0.398 RESID 55 (C): -5.468 -0.078 -0.867 -4.096 13.838 -0.514 RESID 56 (V): -3.372 -0.553 0.887 2.058 -0.702 -0.708 DATA CS_STAT_INFO N RMS: 3.912 ppm Count: 47 Average Difference: 1.470 +/- 3.664 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 54 Average Difference: 0.190 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 51 Average Difference: 0.290 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 51 Average Difference: 0.233 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 4.928 ppm Count: 48 Average Difference: -1.295 +/- 4.805 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 47 Average Difference: 0.057 +/- 0.609 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.497 -0.480 RESID 2 (P): C 177.920 177.920 177.781 0.139 RESID 2 (P): CA 62.800 62.800 62.372 0.428 RESID 2 (P): CB 32.050 32.050 32.835 -0.785 RESID 3 (R): N 122.340 122.340 123.446 -1.106 RESID 3 (R): HA 3.786 3.786 4.343 -0.557 RESID 3 (R): C 178.950 178.950 177.559 1.391 RESID 3 (R): CA 58.410 58.410 58.248 0.161 RESID 3 (R): CB 29.220 29.220 29.101 0.119 RESID 3 (R): H 8.550 8.550 8.918 -0.368 RESID 4 (F): N 113.010 113.010 117.303 -4.293 RESID 4 (F): HA 4.300 4.300 4.508 -0.208 RESID 4 (F): C 176.070 176.070 176.214 -0.144 RESID 4 (F): CA 58.220 58.220 58.285 -0.065 RESID 4 (F): CB 37.310 37.310 37.632 -0.321 RESID 4 (F): H 7.150 7.150 7.786 -0.636 RESID 5 (C): N 118.600 118.600 117.580 1.020 RESID 5 (C): HA 4.130 4.130 4.194 -0.064 RESID 5 (C): C 173.450 173.450 174.392 -0.942 RESID 5 (C): CA 57.960 57.960 59.391 -1.431 RESID 5 (C): CB 39.210 39.210 25.922 13.288 RESID 5 (C): H 7.090 7.090 7.320 -0.230 RESID 6 (E): N 110.710 110.710 118.674 -7.964 RESID 6 (E): HA 4.182 4.182 4.450 -0.268 RESID 6 (E): C 176.310 176.310 176.048 0.262 RESID 6 (E): CA 55.510 55.510 54.923 0.587 RESID 6 (E): CB 28.160 28.160 29.145 -0.985 RESID 6 (E): H 7.300 7.300 7.501 -0.201 RESID 7 (L): N 119.090 119.090 120.802 -1.712 RESID 7 (L): HA 4.160 4.160 4.344 -0.184 RESID 7 (L): C 176.630 176.630 175.873 0.757 RESID 7 (L): CA 54.510 54.510 54.352 0.158 RESID 7 (L): CB 42.330 42.330 42.958 -0.628 RESID 7 (L): H 7.210 7.210 7.146 0.064 RESID 8 (A): N 124.490 124.490 121.788 2.702 RESID 8 (A): HA 4.250 4.250 4.696 -0.446 RESID 8 (A): C 174.710 174.710 175.104 -0.394 RESID 8 (A): CA 50.210 50.210 48.677 1.533 RESID 8 (A): CB 16.930 16.930 19.455 -2.525 RESID 8 (A): H 8.280 8.280 8.200 0.080 RESID 9 (P): HA 4.180 4.180 4.687 -0.507 RESID 9 (P): C 176.700 176.700 176.377 0.323 RESID 9 (P): CA 61.490 61.490 62.800 -1.310 RESID 9 (P): CB 30.360 30.360 31.841 -1.481 RESID 10 (S): N 112.100 112.100 121.322 -9.222 RESID 10 (S): HA 4.630 4.630 4.375 0.255 RESID 10 (S): C 174.190 174.190 174.854 -0.664 RESID 10 (S): CA 55.360 55.360 56.605 -1.245 RESID 10 (S): CB 64.550 64.550 62.406 2.144 RESID 10 (S): H 7.450 7.450 8.484 -1.034 RESID 11 (A): N 129.980 129.980 127.496 2.484 RESID 11 (A): HA 4.496 4.496 4.211 0.285 RESID 11 (A): C 178.510 178.510 177.531 0.979 RESID 11 (A): CA 54.810 54.810 53.341 1.469 RESID 11 (A): CB 19.910 19.910 19.006 0.904 RESID 11 (A): H 9.210 9.210 7.870 1.340 RESID 12 (G): N 104.410 104.410 103.546 0.864 RESID 12 (G): C 174.850 174.850 175.510 -0.660 RESID 12 (G): CA 44.450 44.450 44.203 0.247 RESID 12 (G): H 8.190 8.190 8.063 0.126 RESID 14 (C): HA 4.250 4.250 4.644 -0.394 RESID 14 (C): C 172.410 172.410 173.973 -1.563 RESID 14 (C): CA 59.750 59.750 57.990 1.760 RESID 14 (C): CB 39.130 39.130 30.430 8.700 RESID 15 (F): N 116.000 116.000 124.684 -8.684 RESID 15 (F): HA 4.380 4.380 4.627 -0.247 RESID 15 (F): C 174.300 174.300 174.866 -0.566 RESID 15 (F): CA 56.830 56.830 58.022 -1.192 RESID 15 (F): CB 39.440 39.440 39.128 0.312 RESID 15 (F): H 7.960 7.960 8.705 -0.745 RESID 16 (A): N 125.630 125.630 130.785 -5.155 RESID 16 (A): HA 4.320 4.320 4.617 -0.297 RESID 16 (A): C 174.300 174.300 175.341 -1.041 RESID 16 (A): CA 50.130 50.130 52.031 -1.901 RESID 16 (A): CB 19.180 19.180 22.008 -2.828 RESID 16 (A): H 7.800 7.800 8.070 -0.270 RESID 17 (F): N 116.330 116.330 122.272 -5.942 RESID 17 (F): HA 4.390 4.390 4.749 -0.359 RESID 17 (F): C 175.310 175.310 173.825 1.485 RESID 17 (F): CA 57.160 57.160 55.218 1.942 RESID 17 (F): CB 39.380 39.380 39.786 -0.406 RESID 17 (F): H 7.330 7.330 8.418 -1.088 RESID 18 (V): N 122.890 122.890 124.657 -1.767 RESID 18 (V): HA 4.475 4.475 4.647 -0.172 RESID 18 (V): C 173.590 173.590 173.526 0.064 RESID 18 (V): CA 58.900 58.900 58.519 0.381 RESID 18 (V): CB 33.900 33.900 34.411 -0.511 RESID 18 (V): H 8.680 8.680 8.535 0.145 RESID 19 (P): HA 4.275 4.275 4.795 -0.520 RESID 19 (P): C 176.940 176.940 176.524 0.416 RESID 19 (P): CA 64.060 64.060 62.500 1.560 RESID 19 (P): CB 31.710 31.710 31.459 0.251 RESID 20 (S): N 120.230 120.230 119.382 0.848 RESID 20 (S): HA 4.780 4.780 4.779 0.001 RESID 20 (S): C 170.900 170.900 173.306 -2.406 RESID 20 (S): CA 57.450 57.450 57.049 0.401 RESID 20 (S): CB 67.910 67.910 66.803 1.107 RESID 20 (S): H 8.390 8.390 8.482 -0.092 RESID 21 (Y): N 118.220 118.220 119.130 -0.910 RESID 21 (Y): HA 5.600 5.600 5.131 0.469 RESID 21 (Y): C 173.770 173.770 175.198 -1.428 RESID 21 (Y): CA 57.740 57.740 58.160 -0.420 RESID 21 (Y): CB 42.660 42.660 42.023 0.637 RESID 21 (Y): H 9.020 9.020 8.719 0.301 RESID 22 (Y): N 119.260 119.260 125.547 -6.287 RESID 22 (Y): HA 5.110 5.110 4.728 0.382 RESID 22 (Y): C 172.610 172.610 173.736 -1.126 RESID 22 (Y): CA 55.380 55.380 56.070 -0.690 RESID 22 (Y): CB 41.550 41.550 41.878 -0.328 RESID 22 (Y): H 9.410 9.410 9.587 -0.177 RESID 23 (Y): N 123.200 123.200 130.144 -6.944 RESID 23 (Y): HA 4.382 4.382 4.828 -0.446 RESID 23 (Y): C 173.250 173.250 174.217 -0.967 RESID 23 (Y): CA 58.360 58.360 57.686 0.674 RESID 23 (Y): CB 39.570 39.570 39.821 -0.251 RESID 23 (Y): H 10.190 10.190 8.856 1.334 RESID 24 (N): N 126.280 126.280 127.144 -0.864 RESID 24 (N): HA 4.550 4.550 4.860 -0.310 RESID 24 (N): C 174.000 174.000 174.997 -0.997 RESID 24 (N): CA 51.360 51.360 51.557 -0.197 RESID 24 (N): CB 40.040 40.040 38.969 1.071 RESID 24 (N): H 7.890 7.890 8.813 -0.923 RESID 25 (Q): N 122.760 122.760 124.121 -1.361 RESID 25 (Q): HA 3.691 3.691 3.589 0.102 RESID 25 (Q): C 175.670 175.670 176.619 -0.949 RESID 25 (Q): CA 57.480 57.480 58.294 -0.814 RESID 25 (Q): CB 28.120 28.120 27.858 0.263 RESID 25 (Q): H 8.440 8.440 8.189 0.251 RESID 26 (Y): N 119.190 119.190 119.880 -0.690 RESID 26 (Y): HA 4.160 4.160 4.251 -0.091 RESID 26 (Y): C 176.520 176.520 177.165 -0.645 RESID 26 (Y): CA 60.170 60.170 59.893 0.277 RESID 26 (Y): CB 36.880 36.880 37.478 -0.598 RESID 26 (Y): H 7.810 7.810 7.531 0.279 RESID 27 (S): N 109.600 109.600 111.744 -2.144 RESID 27 (S): HA 4.330 4.330 4.488 -0.158 RESID 27 (S): C 174.830 174.830 174.246 0.584 RESID 27 (S): CA 57.490 57.490 57.538 -0.048 RESID 27 (S): CB 64.640 64.640 63.744 0.896 RESID 27 (S): H 7.350 7.350 7.704 -0.354 RESID 28 (N): N 119.830 119.830 118.866 0.964 RESID 28 (N): HA 4.060 4.060 4.407 -0.347 RESID 28 (N): C 173.040 173.040 174.154 -1.114 RESID 28 (N): CA 53.830 53.830 54.599 -0.768 RESID 28 (N): CB 37.400 37.400 38.220 -0.820 RESID 28 (N): H 7.930 7.930 7.921 0.009 RESID 29 (T): N 103.070 103.070 111.729 -8.659 RESID 29 (T): HA 4.441 4.441 4.747 -0.306 RESID 29 (T): C 172.980 172.980 171.811 1.169 RESID 29 (T): CA 58.920 58.920 61.419 -2.499 RESID 29 (T): CB 73.260 73.260 71.623 1.637 RESID 29 (T): H 6.990 6.990 7.800 -0.810 RESID 30 (C): N 118.340 118.340 120.394 -2.054 RESID 30 (C): HA 5.462 5.462 5.523 -0.061 RESID 30 (C): C 173.320 173.320 173.645 -0.325 RESID 30 (C): CA 57.750 57.750 57.374 0.376 RESID 30 (C): CB 50.680 50.680 30.190 20.490 RESID 30 (C): H 8.954 8.954 8.676 0.278 RESID 31 (H): N 118.930 118.930 123.252 -4.322 RESID 31 (H): HA 4.780 4.780 5.124 -0.344 RESID 31 (H): C 172.790 172.790 173.607 -0.817 RESID 31 (H): CA 53.530 53.530 55.330 -1.800 RESID 31 (H): CB 33.040 33.040 33.403 -0.362 RESID 31 (H): H 9.010 9.010 9.581 -0.571 RESID 32 (S): N 117.600 117.600 120.443 -2.843 RESID 32 (S): HA 4.700 4.700 4.378 0.322 RESID 32 (S): C 174.930 174.930 173.697 1.233 RESID 32 (S): CA 57.980 57.980 58.247 -0.267 RESID 32 (S): CB 64.440 64.440 63.362 1.078 RESID 32 (S): H 8.740 8.740 7.914 0.826 RESID 33 (F): N 120.690 120.690 120.486 0.204 RESID 33 (F): HA 4.790 4.790 5.069 -0.279 RESID 33 (F): C 171.810 171.810 173.405 -1.595 RESID 33 (F): CA 56.200 56.200 55.640 0.560 RESID 33 (F): CB 40.230 40.230 41.090 -0.860 RESID 33 (F): H 8.830 8.830 9.007 -0.177 RESID 34 (T): N 116.650 116.650 111.372 5.278 RESID 34 (T): HA 3.965 3.965 4.256 -0.291 RESID 34 (T): C 172.600 172.600 172.600 0.000 RESID 34 (T): CA 61.980 61.980 60.858 1.122 RESID 34 (T): CB 68.530 68.530 69.139 -0.609 RESID 34 (T): H 8.400 8.400 8.282 0.118 RESID 35 (Y): N 127.790 127.790 127.737 0.053 RESID 35 (Y): HA 4.500 4.500 4.689 -0.189 RESID 35 (Y): C 174.200 174.200 175.236 -1.036 RESID 35 (Y): CA 55.130 55.130 55.828 -0.698 RESID 35 (Y): CB 39.650 39.650 42.091 -2.441 RESID 35 (Y): H 8.010 8.010 8.600 -0.590 RESID 39 (G): N 103.730 103.730 108.550 -4.820 RESID 39 (G): C 175.700 175.700 173.251 2.449 RESID 39 (G): CA 45.370 45.370 44.060 1.310 RESID 39 (G): H 8.500 8.500 7.387 1.113 RESID 40 (G): N 110.170 110.170 106.758 3.412 RESID 40 (G): C 173.140 173.140 173.568 -0.428 RESID 40 (G): CA 44.320 44.320 44.480 -0.160 RESID 40 (G): H 8.670 8.670 8.025 0.645 RESID 41 (N): N 116.960 116.960 118.008 -1.048 RESID 41 (N): HA 4.560 4.560 4.964 -0.404 RESID 41 (N): C 173.670 173.670 175.856 -2.186 RESID 41 (N): CA 51.850 51.850 51.762 0.088 RESID 41 (N): CB 40.230 40.230 40.803 -0.573 RESID 41 (N): H 8.790 8.790 8.703 0.087 RESID 42 (A): N 113.290 113.290 122.355 -9.065 RESID 42 (A): HA 3.720 3.720 4.120 -0.400 RESID 42 (A): C 177.220 177.220 177.919 -0.699 RESID 42 (A): CA 52.810 52.810 54.569 -1.759 RESID 42 (A): CB 17.980 17.980 18.487 -0.507 RESID 42 (A): H 7.590 7.590 8.735 -1.145 RESID 43 (N): N 117.710 117.710 114.279 3.431 RESID 43 (N): HA 4.700 4.700 4.695 0.005 RESID 43 (N): C 173.660 173.660 175.270 -1.610 RESID 43 (N): CA 50.630 50.630 53.682 -3.052 RESID 43 (N): CB 34.840 34.840 37.788 -2.948 RESID 43 (N): H 7.900 7.900 8.190 -0.290 RESID 44 (R): N 120.690 120.690 121.252 -0.562 RESID 44 (R): HA 4.692 4.692 4.308 0.384 RESID 44 (R): C 173.530 173.530 174.720 -1.190 RESID 44 (R): CA 56.660 56.660 57.066 -0.406 RESID 44 (R): CB 31.450 31.450 30.533 0.917 RESID 44 (R): H 6.860 6.860 7.323 -0.463 RESID 45 (F): N 123.690 123.690 123.212 0.478 RESID 45 (F): HA 4.810 4.810 4.860 -0.050 RESID 45 (F): C 175.420 175.420 175.437 -0.017 RESID 45 (F): CA 55.670 55.670 56.895 -1.225 RESID 45 (F): CB 43.790 43.790 43.519 0.271 RESID 45 (F): H 9.340 9.340 8.231 1.109 RESID 46 (R): N 120.920 120.920 119.231 1.689 RESID 46 (R): HA 4.397 4.397 4.594 -0.197 RESID 46 (R): C 176.560 176.560 175.761 0.799 RESID 46 (R): CA 58.210 58.210 56.103 2.107 RESID 46 (R): CB 30.900 30.900 30.607 0.293 RESID 46 (R): H 9.080 9.080 8.845 0.235 RESID 47 (T): N 102.800 102.800 111.721 -8.921 RESID 47 (T): HA 4.660 4.660 3.895 0.765 RESID 47 (T): C 174.110 174.110 173.138 0.972 RESID 47 (T): CA 58.170 58.170 59.960 -1.790 RESID 47 (T): CB 72.380 72.380 70.446 1.934 RESID 47 (T): H 7.230 7.230 7.253 -0.023 RESID 48 (I): N 123.200 123.200 123.658 -0.458 RESID 48 (I): HA 2.901 2.901 3.457 -0.556 RESID 48 (I): C 176.420 176.420 176.036 0.384 RESID 48 (I): CA 64.000 64.000 63.714 0.286 RESID 48 (I): CB 37.060 37.060 38.064 -1.004 RESID 48 (I): H 8.110 8.110 7.870 0.240 RESID 49 (D): N 119.560 119.560 119.419 0.141 RESID 49 (D): HA 4.130 4.130 4.258 -0.128 RESID 49 (D): C 177.740 177.740 178.346 -0.606 RESID 49 (D): CA 56.690 56.690 57.929 -1.239 RESID 49 (D): CB 39.970 39.970 40.611 -0.641 RESID 49 (D): H 7.700 7.700 7.652 0.048 RESID 50 (E): N 117.720 117.720 119.505 -1.785 RESID 50 (E): HA 3.710 3.710 4.218 -0.508 RESID 50 (E): C 177.550 177.550 178.073 -0.523 RESID 50 (E): CA 58.550 58.550 58.599 -0.049 RESID 50 (E): CB 29.190 29.190 29.835 -0.645 RESID 50 (E): H 7.410 7.410 7.564 -0.154 RESID 51 (C): N 120.260 120.260 119.019 1.241 RESID 51 (C): HA 1.650 1.650 2.925 -1.275 RESID 51 (C): C 175.070 175.070 176.304 -1.234 RESID 51 (C): CA 59.120 59.120 61.007 -1.887 RESID 51 (C): CB 43.000 43.000 25.886 17.114 RESID 51 (C): H 6.760 6.760 7.724 -0.964 RESID 52 (N): N 120.160 120.160 119.624 0.536 RESID 52 (N): HA 4.090 4.090 4.428 -0.338 RESID 52 (N): C 177.820 177.820 177.762 0.058 RESID 52 (N): CA 55.060 55.060 55.877 -0.817 RESID 52 (N): CB 37.500 37.500 37.746 -0.246 RESID 52 (N): H 8.650 8.650 8.543 0.107 RESID 53 (R): N 117.000 117.000 118.002 -1.002 RESID 53 (R): HA 3.770 3.770 4.081 -0.311 RESID 53 (R): C 177.360 177.360 177.845 -0.485 RESID 53 (R): CA 58.490 58.490 58.788 -0.298 RESID 53 (R): CB 30.180 30.180 29.555 0.625 RESID 53 (R): H 7.900 7.900 7.656 0.244 RESID 54 (T): N 112.080 112.080 111.721 0.359 RESID 54 (T): HA 3.838 3.838 4.395 -0.557 RESID 54 (T): C 174.990 174.990 174.175 0.815 RESID 54 (T): CA 65.740 65.740 64.382 1.358 RESID 54 (T): CB 68.870 68.870 69.799 -0.929 RESID 54 (T): H 7.260 7.260 7.827 -0.567 RESID 55 (C): N 112.540 112.540 116.948 -4.408 RESID 55 (C): HA 4.400 4.400 4.412 -0.012 RESID 55 (C): C 172.940 172.940 174.505 -1.565 RESID 55 (C): CA 54.230 54.230 58.819 -4.589 RESID 55 (C): CB 42.930 42.930 28.643 14.287 RESID 55 (C): H 7.590 7.590 7.330 0.260 RESID 56 (V): N 119.720 119.720 124.312 -4.592 RESID 56 (V): HA 3.631 3.631 3.866 -0.235 RESID 56 (V): C 176.710 176.710 175.770 0.940 RESID 56 (V): CA 64.540 64.540 64.506 0.034 RESID 56 (V): CB 30.970 30.970 30.959 0.011 RESID 56 (V): H 7.280 7.280 7.748 -0.468 N HA C CA CB H RESID 3 (R): -1.106 -0.557 1.391 0.161 0.119 -0.368 RESID 4 (F): -4.293 -0.208 -0.144 -0.065 -0.321 -0.636 RESID 5 (C): 1.020 -0.064 -0.942 -1.431 13.288 -0.230 RESID 6 (E): -7.964 -0.268 0.262 0.587 -0.985 -0.201 RESID 7 (L): -1.712 -0.184 0.757 0.158 -0.628 0.064 RESID 8 (A): 2.702 -0.446 -0.394 1.533 -2.525 0.080 RESID 9 (P): ----- -0.507 0.323 -1.310 -1.481 ----- RESID 10 (S): -9.222 0.255 -0.664 -1.245 2.144 -1.034 RESID 11 (A): 2.484 0.285 0.979 1.469 0.904 1.340 RESID 12 (G): 0.864 ----- -0.660 0.247 ----- 0.126 RESID 14 (C): ----- -0.394 -1.563 1.760 8.700 ----- RESID 15 (F): -8.684 -0.247 -0.566 -1.192 0.312 -0.745 RESID 16 (A): -5.155 -0.297 -1.041 -1.901 -2.828 -0.270 RESID 17 (F): -5.942 -0.359 1.485 1.942 -0.406 -1.088 RESID 18 (V): -1.767 -0.172 0.064 0.381 -0.511 0.145 RESID 19 (P): ----- -0.520 0.416 1.560 0.251 ----- RESID 20 (S): 0.848 0.001 -2.406 0.401 1.107 -0.092 RESID 21 (Y): -0.910 0.469 -1.428 -0.420 0.637 0.301 RESID 22 (Y): -6.287 0.382 -1.126 -0.690 -0.328 -0.177 RESID 23 (Y): -6.944 -0.446 -0.967 0.674 -0.251 1.334 RESID 24 (N): -0.864 -0.310 -0.997 -0.197 1.071 -0.923 RESID 25 (Q): -1.361 0.102 -0.949 -0.814 0.263 0.251 RESID 26 (Y): -0.690 -0.091 -0.645 0.277 -0.598 0.279 RESID 27 (S): -2.144 -0.158 0.584 -0.048 0.896 -0.354 RESID 28 (N): 0.964 -0.347 -1.114 -0.768 -0.820 0.009 RESID 29 (T): -8.659 -0.306 1.169 -2.499 1.637 -0.810 RESID 30 (C): -2.054 -0.061 -0.325 0.376 20.490 0.278 RESID 31 (H): -4.322 -0.344 -0.817 -1.800 -0.362 -0.571 RESID 32 (S): -2.843 0.322 1.233 -0.267 1.078 0.826 RESID 33 (F): 0.204 -0.279 -1.595 0.560 -0.860 -0.177 RESID 34 (T): 5.278 -0.291 0.000 1.122 -0.609 0.118 RESID 35 (Y): 0.053 -0.189 -1.036 -0.698 -2.441 -0.590 RESID 39 (G): -4.820 ----- 2.449 1.310 ----- 1.113 RESID 40 (G): 3.412 ----- -0.428 -0.160 ----- 0.645 RESID 41 (N): -1.048 -0.404 -2.186 0.088 -0.573 0.087 RESID 42 (A): -9.065 -0.400 -0.699 -1.759 -0.507 -1.145 RESID 43 (N): 3.431 0.005 -1.610 -3.052 -2.948 -0.290 RESID 44 (R): -0.562 0.384 -1.190 -0.406 0.917 -0.463 RESID 45 (F): 0.478 -0.050 -0.017 -1.225 0.271 1.109 RESID 46 (R): 1.689 -0.197 0.799 2.107 0.293 0.235 RESID 47 (T): -8.921 0.765 0.972 -1.790 1.934 -0.023 RESID 48 (I): -0.458 -0.556 0.384 0.286 -1.004 0.240 RESID 49 (D): 0.141 -0.128 -0.606 -1.239 -0.641 0.048 RESID 50 (E): -1.785 -0.508 -0.523 -0.049 -0.645 -0.154 RESID 51 (C): 1.241 -1.275 -1.234 -1.887 17.114 -0.964 RESID 52 (N): 0.536 -0.338 0.058 -0.817 -0.246 0.107 RESID 53 (R): -1.002 -0.311 -0.485 -0.298 0.625 0.244 RESID 54 (T): 0.359 -0.557 0.815 1.358 -0.929 -0.567 RESID 55 (C): -4.408 -0.012 -1.565 -4.589 14.287 0.260 RESID 56 (V): -4.592 -0.235 0.940 0.034 0.011 -0.468 DATA CS_STAT_INFO N RMS: 4.173 ppm Count: 47 Average Difference: 1.997 +/- 3.703 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 54 Average Difference: 0.191 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 51 Average Difference: 0.288 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 51 Average Difference: 0.271 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 5.056 ppm Count: 48 Average Difference: -1.336 +/- 4.928 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 47 Average Difference: 0.066 +/- 0.600 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.457 -0.440 RESID 2 (P): C 177.920 177.920 177.398 0.522 RESID 2 (P): CA 62.800 62.800 62.187 0.613 RESID 2 (P): CB 32.050 32.050 32.749 -0.699 RESID 3 (R): N 122.340 122.340 120.087 2.253 RESID 3 (R): HA 3.786 3.786 3.995 -0.209 RESID 3 (R): C 178.950 178.950 178.747 0.203 RESID 3 (R): CA 58.410 58.410 58.787 -0.377 RESID 3 (R): CB 29.220 29.220 29.720 -0.500 RESID 3 (R): H 8.550 8.550 8.733 -0.183 RESID 4 (F): N 113.010 113.010 118.124 -5.114 RESID 4 (F): HA 4.300 4.300 4.397 -0.097 RESID 4 (F): C 176.070 176.070 176.813 -0.743 RESID 4 (F): CA 58.220 58.220 59.838 -1.618 RESID 4 (F): CB 37.310 37.310 37.824 -0.514 RESID 4 (F): H 7.150 7.150 7.994 -0.844 RESID 5 (C): N 118.600 118.600 117.724 0.876 RESID 5 (C): HA 4.130 4.130 4.125 0.005 RESID 5 (C): C 173.450 173.450 174.819 -1.369 RESID 5 (C): CA 57.960 57.960 61.138 -3.178 RESID 5 (C): CB 39.210 39.210 25.336 13.874 RESID 5 (C): H 7.090 7.090 7.120 -0.030 RESID 6 (E): N 110.710 110.710 118.507 -7.797 RESID 6 (E): HA 4.182 4.182 4.320 -0.138 RESID 6 (E): C 176.310 176.310 176.352 -0.042 RESID 6 (E): CA 55.510 55.510 55.682 -0.172 RESID 6 (E): CB 28.160 28.160 29.278 -1.118 RESID 6 (E): H 7.300 7.300 7.632 -0.332 RESID 7 (L): N 119.090 119.090 121.061 -1.971 RESID 7 (L): HA 4.160 4.160 4.265 -0.105 RESID 7 (L): C 176.630 176.630 176.252 0.378 RESID 7 (L): CA 54.510 54.510 54.155 0.355 RESID 7 (L): CB 42.330 42.330 42.478 -0.148 RESID 7 (L): H 7.210 7.210 7.326 -0.116 RESID 8 (A): N 124.490 124.490 122.400 2.090 RESID 8 (A): HA 4.250 4.250 4.601 -0.351 RESID 8 (A): C 174.710 174.710 175.412 -0.702 RESID 8 (A): CA 50.210 50.210 48.817 1.393 RESID 8 (A): CB 16.930 16.930 19.384 -2.454 RESID 8 (A): H 8.280 8.280 8.229 0.051 RESID 9 (P): HA 4.180 4.180 4.464 -0.284 RESID 9 (P): C 176.700 176.700 176.397 0.303 RESID 9 (P): CA 61.490 61.490 62.786 -1.296 RESID 9 (P): CB 30.360 30.360 32.314 -1.954 RESID 10 (S): N 112.100 112.100 122.264 -10.164 RESID 10 (S): HA 4.630 4.630 4.448 0.182 RESID 10 (S): C 174.190 174.190 174.812 -0.622 RESID 10 (S): CA 55.360 55.360 56.007 -0.647 RESID 10 (S): CB 64.550 64.550 61.883 2.667 RESID 10 (S): H 7.450 7.450 8.768 -1.318 RESID 11 (A): N 129.980 129.980 124.317 5.663 RESID 11 (A): HA 4.496 4.496 4.133 0.363 RESID 11 (A): C 178.510 178.510 178.991 -0.481 RESID 11 (A): CA 54.810 54.810 53.566 1.244 RESID 11 (A): CB 19.910 19.910 18.931 0.979 RESID 11 (A): H 9.210 9.210 8.070 1.140 RESID 12 (G): N 104.410 104.410 105.118 -0.708 RESID 12 (G): C 174.850 174.850 175.267 -0.417 RESID 12 (G): CA 44.450 44.450 44.756 -0.306 RESID 12 (G): H 8.190 8.190 8.418 -0.228 RESID 14 (C): HA 4.250 4.250 4.638 -0.388 RESID 14 (C): C 172.410 172.410 173.450 -1.040 RESID 14 (C): CA 59.750 59.750 58.305 1.445 RESID 14 (C): CB 39.130 39.130 30.688 8.442 RESID 15 (F): N 116.000 116.000 124.161 -8.161 RESID 15 (F): HA 4.380 4.380 4.534 -0.154 RESID 15 (F): C 174.300 174.300 174.896 -0.596 RESID 15 (F): CA 56.830 56.830 58.099 -1.269 RESID 15 (F): CB 39.440 39.440 39.274 0.166 RESID 15 (F): H 7.960 7.960 8.641 -0.681 RESID 16 (A): N 125.630 125.630 130.143 -4.513 RESID 16 (A): HA 4.320 4.320 4.603 -0.283 RESID 16 (A): C 174.300 174.300 175.495 -1.195 RESID 16 (A): CA 50.130 50.130 51.490 -1.360 RESID 16 (A): CB 19.180 19.180 21.351 -2.171 RESID 16 (A): H 7.800 7.800 7.886 -0.086 RESID 17 (F): N 116.330 116.330 122.369 -6.039 RESID 17 (F): HA 4.390 4.390 4.702 -0.312 RESID 17 (F): C 175.310 175.310 174.103 1.207 RESID 17 (F): CA 57.160 57.160 55.776 1.384 RESID 17 (F): CB 39.380 39.380 40.952 -1.572 RESID 17 (F): H 7.330 7.330 8.409 -1.079 RESID 18 (V): N 122.890 122.890 124.581 -1.691 RESID 18 (V): HA 4.475 4.475 4.463 0.012 RESID 18 (V): C 173.590 173.590 173.025 0.565 RESID 18 (V): CA 58.900 58.900 58.315 0.585 RESID 18 (V): CB 33.900 33.900 34.257 -0.357 RESID 18 (V): H 8.680 8.680 8.165 0.515 RESID 19 (P): HA 4.275 4.275 4.547 -0.272 RESID 19 (P): C 176.940 176.940 176.254 0.686 RESID 19 (P): CA 64.060 64.060 61.845 2.215 RESID 19 (P): CB 31.710 31.710 31.835 -0.125 RESID 20 (S): N 120.230 120.230 117.419 2.811 RESID 20 (S): HA 4.780 4.780 4.594 0.186 RESID 20 (S): C 170.900 170.900 172.973 -2.073 RESID 20 (S): CA 57.450 57.450 56.011 1.439 RESID 20 (S): CB 67.910 67.910 65.488 2.422 RESID 20 (S): H 8.390 8.390 7.858 0.532 RESID 21 (Y): N 118.220 118.220 119.627 -1.407 RESID 21 (Y): HA 5.600 5.600 4.866 0.734 RESID 21 (Y): C 173.770 173.770 174.518 -0.748 RESID 21 (Y): CA 57.740 57.740 58.208 -0.468 RESID 21 (Y): CB 42.660 42.660 41.730 0.930 RESID 21 (Y): H 9.020 9.020 8.651 0.369 RESID 22 (Y): N 119.260 119.260 124.536 -5.276 RESID 22 (Y): HA 5.110 5.110 4.539 0.571 RESID 22 (Y): C 172.610 172.610 173.618 -1.008 RESID 22 (Y): CA 55.380 55.380 56.107 -0.727 RESID 22 (Y): CB 41.550 41.550 42.667 -1.117 RESID 22 (Y): H 9.410 9.410 9.523 -0.113 RESID 23 (Y): N 123.200 123.200 126.808 -3.608 RESID 23 (Y): HA 4.382 4.382 4.948 -0.566 RESID 23 (Y): C 173.250 173.250 174.036 -0.786 RESID 23 (Y): CA 58.360 58.360 57.585 0.775 RESID 23 (Y): CB 39.570 39.570 41.003 -1.433 RESID 23 (Y): H 10.190 10.190 8.723 1.467 RESID 24 (N): N 126.280 126.280 126.120 0.160 RESID 24 (N): HA 4.550 4.550 5.026 -0.476 RESID 24 (N): C 174.000 174.000 175.339 -1.339 RESID 24 (N): CA 51.360 51.360 52.078 -0.718 RESID 24 (N): CB 40.040 40.040 39.347 0.693 RESID 24 (N): H 7.890 7.890 8.374 -0.484 RESID 25 (Q): N 122.760 122.760 122.305 0.455 RESID 25 (Q): HA 3.691 3.691 3.849 -0.158 RESID 25 (Q): C 175.670 175.670 176.749 -1.079 RESID 25 (Q): CA 57.480 57.480 58.334 -0.854 RESID 25 (Q): CB 28.120 28.120 27.823 0.297 RESID 25 (Q): H 8.440 8.440 8.371 0.069 RESID 26 (Y): N 119.190 119.190 119.382 -0.192 RESID 26 (Y): HA 4.160 4.160 4.297 -0.137 RESID 26 (Y): C 176.520 176.520 176.948 -0.428 RESID 26 (Y): CA 60.170 60.170 60.013 0.157 RESID 26 (Y): CB 36.880 36.880 37.967 -1.087 RESID 26 (Y): H 7.810 7.810 7.853 -0.043 RESID 27 (S): N 109.600 109.600 113.203 -3.603 RESID 27 (S): HA 4.330 4.330 4.467 -0.137 RESID 27 (S): C 174.830 174.830 174.127 0.703 RESID 27 (S): CA 57.490 57.490 57.855 -0.365 RESID 27 (S): CB 64.640 64.640 64.006 0.634 RESID 27 (S): H 7.350 7.350 7.768 -0.418 RESID 28 (N): N 119.830 119.830 118.273 1.557 RESID 28 (N): HA 4.060 4.060 4.310 -0.250 RESID 28 (N): C 173.040 173.040 173.988 -0.948 RESID 28 (N): CA 53.830 53.830 54.264 -0.434 RESID 28 (N): CB 37.400 37.400 37.731 -0.331 RESID 28 (N): H 7.930 7.930 7.790 0.140 RESID 29 (T): N 103.070 103.070 112.544 -9.474 RESID 29 (T): HA 4.441 4.441 4.638 -0.197 RESID 29 (T): C 172.980 172.980 171.908 1.072 RESID 29 (T): CA 58.920 58.920 61.856 -2.936 RESID 29 (T): CB 73.260 73.260 71.196 2.064 RESID 29 (T): H 6.990 6.990 7.530 -0.540 RESID 30 (C): N 118.340 118.340 119.342 -1.002 RESID 30 (C): HA 5.462 5.462 5.366 0.096 RESID 30 (C): C 173.320 173.320 173.436 -0.116 RESID 30 (C): CA 57.750 57.750 57.636 0.114 RESID 30 (C): CB 50.680 50.680 31.335 19.345 RESID 30 (C): H 8.954 8.954 8.666 0.288 RESID 31 (H): N 118.930 118.930 121.094 -2.164 RESID 31 (H): HA 4.780 4.780 5.109 -0.329 RESID 31 (H): C 172.790 172.790 174.139 -1.349 RESID 31 (H): CA 53.530 53.530 55.109 -1.579 RESID 31 (H): CB 33.040 33.040 33.000 0.040 RESID 31 (H): H 9.010 9.010 9.681 -0.671 RESID 32 (S): N 117.600 117.600 120.746 -3.146 RESID 32 (S): HA 4.700 4.700 4.325 0.375 RESID 32 (S): C 174.930 174.930 173.863 1.067 RESID 32 (S): CA 57.980 57.980 60.057 -2.077 RESID 32 (S): CB 64.440 64.440 63.360 1.080 RESID 32 (S): H 8.740 8.740 8.440 0.300 RESID 33 (F): N 120.690 120.690 121.635 -0.945 RESID 33 (F): HA 4.790 4.790 4.936 -0.146 RESID 33 (F): C 171.810 171.810 173.639 -1.829 RESID 33 (F): CA 56.200 56.200 55.807 0.393 RESID 33 (F): CB 40.230 40.230 41.236 -1.006 RESID 33 (F): H 8.830 8.830 8.909 -0.079 RESID 34 (T): N 116.650 116.650 112.241 4.409 RESID 34 (T): HA 3.965 3.965 4.164 -0.199 RESID 34 (T): C 172.600 172.600 172.587 0.013 RESID 34 (T): CA 61.980 61.980 61.126 0.854 RESID 34 (T): CB 68.530 68.530 69.801 -1.271 RESID 34 (T): H 8.400 8.400 8.182 0.218 RESID 35 (Y): N 127.790 127.790 125.436 2.354 RESID 35 (Y): HA 4.500 4.500 4.760 -0.260 RESID 35 (Y): C 174.200 174.200 173.927 0.273 RESID 35 (Y): CA 55.130 55.130 55.993 -0.863 RESID 35 (Y): CB 39.650 39.650 41.901 -2.251 RESID 35 (Y): H 8.010 8.010 8.652 -0.642 RESID 39 (G): N 103.730 103.730 110.355 -6.625 RESID 39 (G): C 175.700 175.700 174.444 1.256 RESID 39 (G): CA 45.370 45.370 45.392 -0.022 RESID 39 (G): H 8.500 8.500 8.510 -0.010 RESID 40 (G): N 110.170 110.170 109.849 0.321 RESID 40 (G): C 173.140 173.140 173.203 -0.063 RESID 40 (G): CA 44.320 44.320 44.938 -0.618 RESID 40 (G): H 8.670 8.670 8.106 0.564 RESID 41 (N): N 116.960 116.960 118.049 -1.089 RESID 41 (N): HA 4.560 4.560 4.925 -0.365 RESID 41 (N): C 173.670 173.670 175.707 -2.037 RESID 41 (N): CA 51.850 51.850 52.271 -0.421 RESID 41 (N): CB 40.230 40.230 40.669 -0.439 RESID 41 (N): H 8.790 8.790 8.360 0.430 RESID 42 (A): N 113.290 113.290 122.839 -9.549 RESID 42 (A): HA 3.720 3.720 4.161 -0.441 RESID 42 (A): C 177.220 177.220 178.278 -1.058 RESID 42 (A): CA 52.810 52.810 54.656 -1.846 RESID 42 (A): CB 17.980 17.980 18.597 -0.617 RESID 42 (A): H 7.590 7.590 8.656 -1.066 RESID 43 (N): N 117.710 117.710 115.777 1.933 RESID 43 (N): HA 4.700 4.700 4.472 0.228 RESID 43 (N): C 173.660 173.660 174.724 -1.064 RESID 43 (N): CA 50.630 50.630 54.562 -3.933 RESID 43 (N): CB 34.840 34.840 38.111 -3.271 RESID 43 (N): H 7.900 7.900 8.057 -0.157 RESID 44 (R): N 120.690 120.690 120.112 0.578 RESID 44 (R): HA 4.692 4.692 4.003 0.689 RESID 44 (R): C 173.530 173.530 174.641 -1.111 RESID 44 (R): CA 56.660 56.660 56.566 0.094 RESID 44 (R): CB 31.450 31.450 29.540 1.910 RESID 44 (R): H 6.860 6.860 7.398 -0.538 RESID 45 (F): N 123.690 123.690 122.465 1.225 RESID 45 (F): HA 4.810 4.810 4.945 -0.135 RESID 45 (F): C 175.420 175.420 175.507 -0.087 RESID 45 (F): CA 55.670 55.670 55.837 -0.167 RESID 45 (F): CB 43.790 43.790 41.449 2.341 RESID 45 (F): H 9.340 9.340 8.076 1.264 RESID 46 (R): N 120.920 120.920 117.666 3.254 RESID 46 (R): HA 4.397 4.397 4.549 -0.152 RESID 46 (R): C 176.560 176.560 176.257 0.303 RESID 46 (R): CA 58.210 58.210 56.426 1.784 RESID 46 (R): CB 30.900 30.900 30.564 0.336 RESID 46 (R): H 9.080 9.080 8.789 0.291 RESID 47 (T): N 102.800 102.800 111.856 -9.056 RESID 47 (T): HA 4.660 4.660 4.151 0.509 RESID 47 (T): C 174.110 174.110 173.247 0.863 RESID 47 (T): CA 58.170 58.170 60.900 -2.730 RESID 47 (T): CB 72.380 72.380 70.271 2.109 RESID 47 (T): H 7.230 7.230 7.511 -0.281 RESID 48 (I): N 123.200 123.200 124.842 -1.642 RESID 48 (I): HA 2.901 2.901 3.584 -0.683 RESID 48 (I): C 176.420 176.420 176.001 0.419 RESID 48 (I): CA 64.000 64.000 63.810 0.190 RESID 48 (I): CB 37.060 37.060 38.304 -1.244 RESID 48 (I): H 8.110 8.110 7.962 0.148 RESID 49 (D): N 119.560 119.560 118.894 0.666 RESID 49 (D): HA 4.130 4.130 4.223 -0.092 RESID 49 (D): C 177.740 177.740 178.590 -0.850 RESID 49 (D): CA 56.690 56.690 57.591 -0.901 RESID 49 (D): CB 39.970 39.970 40.007 -0.037 RESID 49 (D): H 7.700 7.700 8.080 -0.380 RESID 50 (E): N 117.720 117.720 119.347 -1.627 RESID 50 (E): HA 3.710 3.710 4.268 -0.558 RESID 50 (E): C 177.550 177.550 178.160 -0.610 RESID 50 (E): CA 58.550 58.550 58.283 0.266 RESID 50 (E): CB 29.190 29.190 29.831 -0.641 RESID 50 (E): H 7.410 7.410 7.601 -0.191 RESID 51 (C): N 120.260 120.260 120.132 0.128 RESID 51 (C): HA 1.650 1.650 3.693 -2.043 RESID 51 (C): C 175.070 175.070 176.441 -1.371 RESID 51 (C): CA 59.120 59.120 61.542 -2.422 RESID 51 (C): CB 43.000 43.000 25.957 17.043 RESID 51 (C): H 6.760 6.760 7.729 -0.969 RESID 52 (N): N 120.160 120.160 119.382 0.778 RESID 52 (N): HA 4.090 4.090 4.497 -0.407 RESID 52 (N): C 177.820 177.820 177.978 -0.158 RESID 52 (N): CA 55.060 55.060 55.831 -0.771 RESID 52 (N): CB 37.500 37.500 38.096 -0.597 RESID 52 (N): H 8.650 8.650 8.636 0.014 RESID 53 (R): N 117.000 117.000 118.489 -1.489 RESID 53 (R): HA 3.770 3.770 4.057 -0.287 RESID 53 (R): C 177.360 177.360 177.715 -0.355 RESID 53 (R): CA 58.490 58.490 58.620 -0.129 RESID 53 (R): CB 30.180 30.180 29.495 0.685 RESID 53 (R): H 7.900 7.900 7.567 0.333 RESID 54 (T): N 112.080 112.080 112.272 -0.192 RESID 54 (T): HA 3.838 3.838 4.458 -0.620 RESID 54 (T): C 174.990 174.990 174.324 0.666 RESID 54 (T): CA 65.740 65.740 64.469 1.271 RESID 54 (T): CB 68.870 68.870 69.876 -1.006 RESID 54 (T): H 7.260 7.260 8.044 -0.784 RESID 55 (C): N 112.540 112.540 117.046 -4.506 RESID 55 (C): HA 4.400 4.400 4.470 -0.070 RESID 55 (C): C 172.940 172.940 174.240 -1.300 RESID 55 (C): CA 54.230 54.230 59.033 -4.803 RESID 55 (C): CB 42.930 42.930 28.846 14.085 RESID 55 (C): H 7.590 7.590 7.411 0.179 RESID 56 (V): N 119.720 119.720 123.592 -3.872 RESID 56 (V): HA 3.631 3.631 3.971 -0.340 RESID 56 (V): C 176.710 176.710 176.650 0.060 RESID 56 (V): CA 64.540 64.540 64.196 0.344 RESID 56 (V): CB 30.970 30.970 31.809 -0.839 RESID 56 (V): H 7.280 7.280 7.705 -0.425 N HA C CA CB H RESID 3 (R): 2.253 -0.209 0.203 -0.377 -0.500 -0.183 RESID 4 (F): -5.114 -0.097 -0.743 -1.618 -0.514 -0.844 RESID 5 (C): 0.876 0.005 -1.369 -3.178 13.874 -0.030 RESID 6 (E): -7.797 -0.138 -0.042 -0.172 -1.118 -0.332 RESID 7 (L): -1.971 -0.105 0.378 0.355 -0.148 -0.116 RESID 8 (A): 2.090 -0.351 -0.702 1.393 -2.454 0.051 RESID 9 (P): ----- -0.284 0.303 -1.296 -1.954 ----- RESID 10 (S): -10.164 0.182 -0.622 -0.647 2.667 -1.318 RESID 11 (A): 5.663 0.363 -0.481 1.244 0.979 1.140 RESID 12 (G): -0.708 ----- -0.417 -0.306 ----- -0.228 RESID 14 (C): ----- -0.388 -1.040 1.445 8.442 ----- RESID 15 (F): -8.161 -0.154 -0.596 -1.269 0.166 -0.681 RESID 16 (A): -4.513 -0.283 -1.195 -1.360 -2.171 -0.086 RESID 17 (F): -6.039 -0.312 1.207 1.384 -1.572 -1.079 RESID 18 (V): -1.691 0.012 0.565 0.585 -0.357 0.515 RESID 19 (P): ----- -0.272 0.686 2.215 -0.125 ----- RESID 20 (S): 2.811 0.186 -2.073 1.439 2.422 0.532 RESID 21 (Y): -1.407 0.734 -0.748 -0.468 0.930 0.369 RESID 22 (Y): -5.276 0.571 -1.008 -0.727 -1.117 -0.113 RESID 23 (Y): -3.608 -0.566 -0.786 0.775 -1.433 1.467 RESID 24 (N): 0.160 -0.476 -1.339 -0.718 0.693 -0.484 RESID 25 (Q): 0.455 -0.158 -1.079 -0.854 0.297 0.069 RESID 26 (Y): -0.192 -0.137 -0.428 0.157 -1.087 -0.043 RESID 27 (S): -3.603 -0.137 0.703 -0.365 0.634 -0.418 RESID 28 (N): 1.557 -0.250 -0.948 -0.434 -0.331 0.140 RESID 29 (T): -9.474 -0.197 1.072 -2.936 2.064 -0.540 RESID 30 (C): -1.002 0.096 -0.116 0.114 19.345 0.288 RESID 31 (H): -2.164 -0.329 -1.349 -1.579 0.040 -0.671 RESID 32 (S): -3.146 0.375 1.067 -2.077 1.080 0.300 RESID 33 (F): -0.945 -0.146 -1.829 0.393 -1.006 -0.079 RESID 34 (T): 4.409 -0.199 0.013 0.854 -1.271 0.218 RESID 35 (Y): 2.354 -0.260 0.273 -0.863 -2.251 -0.642 RESID 39 (G): -6.625 ----- 1.256 -0.022 ----- -0.010 RESID 40 (G): 0.321 ----- -0.063 -0.618 ----- 0.564 RESID 41 (N): -1.089 -0.365 -2.037 -0.421 -0.439 0.430 RESID 42 (A): -9.549 -0.441 -1.058 -1.846 -0.617 -1.066 RESID 43 (N): 1.933 0.228 -1.064 -3.933 -3.271 -0.157 RESID 44 (R): 0.578 0.689 -1.111 0.094 1.910 -0.538 RESID 45 (F): 1.225 -0.135 -0.087 -0.167 2.341 1.264 RESID 46 (R): 3.254 -0.152 0.303 1.784 0.336 0.291 RESID 47 (T): -9.056 0.509 0.863 -2.730 2.109 -0.281 RESID 48 (I): -1.642 -0.683 0.419 0.190 -1.244 0.148 RESID 49 (D): 0.666 -0.092 -0.850 -0.901 -0.037 -0.380 RESID 50 (E): -1.627 -0.558 -0.610 0.266 -0.641 -0.191 RESID 51 (C): 0.128 -2.043 -1.371 -2.422 17.043 -0.969 RESID 52 (N): 0.778 -0.407 -0.158 -0.771 -0.597 0.014 RESID 53 (R): -1.489 -0.287 -0.355 -0.129 0.685 0.333 RESID 54 (T): -0.192 -0.620 0.666 1.271 -1.006 -0.784 RESID 55 (C): -4.506 -0.070 -1.300 -4.803 14.085 0.179 RESID 56 (V): -3.872 -0.340 0.060 0.344 -0.839 -0.425 DATA CS_STAT_INFO N RMS: 4.226 ppm Count: 47 Average Difference: 1.811 +/- 3.860 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 54 Average Difference: 0.132 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 51 Average Difference: 0.361 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 51 Average Difference: 0.453 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 5.019 ppm Count: 48 Average Difference: -1.320 +/- 4.894 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 47 Average Difference: 0.093 +/- 0.583 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.430 -0.413 RESID 2 (P): C 177.920 177.920 177.808 0.112 RESID 2 (P): CA 62.800 62.800 62.169 0.631 RESID 2 (P): CB 32.050 32.050 32.781 -0.731 RESID 3 (R): N 122.340 122.340 122.145 0.195 RESID 3 (R): HA 3.786 3.786 4.017 -0.231 RESID 3 (R): C 178.950 178.950 178.026 0.924 RESID 3 (R): CA 58.410 58.410 58.278 0.132 RESID 3 (R): CB 29.220 29.220 29.160 0.060 RESID 3 (R): H 8.550 8.550 8.891 -0.341 RESID 4 (F): N 113.010 113.010 117.206 -4.196 RESID 4 (F): HA 4.300 4.300 4.518 -0.218 RESID 4 (F): C 176.070 176.070 176.503 -0.433 RESID 4 (F): CA 58.220 58.220 58.604 -0.384 RESID 4 (F): CB 37.310 37.310 37.864 -0.554 RESID 4 (F): H 7.150 7.150 7.857 -0.707 RESID 5 (C): N 118.600 118.600 117.793 0.807 RESID 5 (C): HA 4.130 4.130 4.296 -0.166 RESID 5 (C): C 173.450 173.450 174.650 -1.200 RESID 5 (C): CA 57.960 57.960 60.248 -2.288 RESID 5 (C): CB 39.210 39.210 25.283 13.927 RESID 5 (C): H 7.090 7.090 7.284 -0.194 RESID 6 (E): N 110.710 110.710 117.816 -7.106 RESID 6 (E): HA 4.182 4.182 4.408 -0.226 RESID 6 (E): C 176.310 176.310 176.313 -0.003 RESID 6 (E): CA 55.510 55.510 55.235 0.275 RESID 6 (E): CB 28.160 28.160 29.034 -0.874 RESID 6 (E): H 7.300 7.300 7.470 -0.170 RESID 7 (L): N 119.090 119.090 120.970 -1.880 RESID 7 (L): HA 4.160 4.160 4.258 -0.098 RESID 7 (L): C 176.630 176.630 176.013 0.617 RESID 7 (L): CA 54.510 54.510 54.478 0.032 RESID 7 (L): CB 42.330 42.330 42.605 -0.275 RESID 7 (L): H 7.210 7.210 7.173 0.037 RESID 8 (A): N 124.490 124.490 121.900 2.590 RESID 8 (A): HA 4.250 4.250 4.651 -0.401 RESID 8 (A): C 174.710 174.710 175.303 -0.593 RESID 8 (A): CA 50.210 50.210 48.858 1.352 RESID 8 (A): CB 16.930 16.930 19.317 -2.387 RESID 8 (A): H 8.280 8.280 8.229 0.051 RESID 9 (P): HA 4.180 4.180 4.605 -0.425 RESID 9 (P): C 176.700 176.700 176.812 -0.112 RESID 9 (P): CA 61.490 61.490 62.608 -1.118 RESID 9 (P): CB 30.360 30.360 31.977 -1.617 RESID 10 (S): N 112.100 112.100 122.760 -10.660 RESID 10 (S): HA 4.630 4.630 4.417 0.213 RESID 10 (S): C 174.190 174.190 175.251 -1.061 RESID 10 (S): CA 55.360 55.360 56.590 -1.230 RESID 10 (S): CB 64.550 64.550 61.888 2.662 RESID 10 (S): H 7.450 7.450 9.079 -1.629 RESID 11 (A): N 129.980 129.980 124.862 5.118 RESID 11 (A): HA 4.496 4.496 3.867 0.629 RESID 11 (A): C 178.510 178.510 178.992 -0.482 RESID 11 (A): CA 54.810 54.810 54.805 0.005 RESID 11 (A): CB 19.910 19.910 18.436 1.474 RESID 11 (A): H 9.210 9.210 8.183 1.027 RESID 12 (G): N 104.410 104.410 105.777 -1.367 RESID 12 (G): C 174.850 174.850 175.775 -0.925 RESID 12 (G): CA 44.450 44.450 45.994 -1.544 RESID 12 (G): H 8.190 8.190 8.498 -0.308 RESID 14 (C): HA 4.250 4.250 4.661 -0.411 RESID 14 (C): C 172.410 172.410 172.973 -0.563 RESID 14 (C): CA 59.750 59.750 58.664 1.086 RESID 14 (C): CB 39.130 39.130 30.898 8.232 RESID 15 (F): N 116.000 116.000 125.994 -9.994 RESID 15 (F): HA 4.380 4.380 4.662 -0.282 RESID 15 (F): C 174.300 174.300 174.094 0.206 RESID 15 (F): CA 56.830 56.830 56.092 0.738 RESID 15 (F): CB 39.440 39.440 38.419 1.021 RESID 15 (F): H 7.960 7.960 8.654 -0.694 RESID 16 (A): N 125.630 125.630 131.082 -5.452 RESID 16 (A): HA 4.320 4.320 4.190 0.130 RESID 16 (A): C 174.300 174.300 175.286 -0.986 RESID 16 (A): CA 50.130 50.130 51.596 -1.466 RESID 16 (A): CB 19.180 19.180 21.774 -2.594 RESID 16 (A): H 7.800 7.800 8.058 -0.258 RESID 17 (F): N 116.330 116.330 121.697 -5.367 RESID 17 (F): HA 4.390 4.390 4.761 -0.371 RESID 17 (F): C 175.310 175.310 174.004 1.306 RESID 17 (F): CA 57.160 57.160 55.639 1.521 RESID 17 (F): CB 39.380 39.380 41.270 -1.890 RESID 17 (F): H 7.330 7.330 8.326 -0.996 RESID 18 (V): N 122.890 122.890 124.995 -2.105 RESID 18 (V): HA 4.475 4.475 4.690 -0.215 RESID 18 (V): C 173.590 173.590 173.475 0.115 RESID 18 (V): CA 58.900 58.900 58.834 0.066 RESID 18 (V): CB 33.900 33.900 33.555 0.345 RESID 18 (V): H 8.680 8.680 8.729 -0.049 RESID 19 (P): HA 4.275 4.275 4.626 -0.351 RESID 19 (P): C 176.940 176.940 176.311 0.629 RESID 19 (P): CA 64.060 64.060 62.764 1.296 RESID 19 (P): CB 31.710 31.710 31.497 0.212 RESID 20 (S): N 120.230 120.230 117.867 2.363 RESID 20 (S): HA 4.780 4.780 4.640 0.140 RESID 20 (S): C 170.900 170.900 173.083 -2.183 RESID 20 (S): CA 57.450 57.450 56.049 1.401 RESID 20 (S): CB 67.910 67.910 65.593 2.317 RESID 20 (S): H 8.390 8.390 7.788 0.602 RESID 21 (Y): N 118.220 118.220 119.654 -1.434 RESID 21 (Y): HA 5.600 5.600 5.141 0.459 RESID 21 (Y): C 173.770 173.770 174.822 -1.052 RESID 21 (Y): CA 57.740 57.740 58.108 -0.368 RESID 21 (Y): CB 42.660 42.660 41.789 0.871 RESID 21 (Y): H 9.020 9.020 8.672 0.348 RESID 22 (Y): N 119.260 119.260 125.307 -6.047 RESID 22 (Y): HA 5.110 5.110 4.898 0.212 RESID 22 (Y): C 172.610 172.610 174.087 -1.477 RESID 22 (Y): CA 55.380 55.380 55.458 -0.078 RESID 22 (Y): CB 41.550 41.550 42.675 -1.125 RESID 22 (Y): H 9.410 9.410 9.660 -0.250 RESID 23 (Y): N 123.200 123.200 127.948 -4.748 RESID 23 (Y): HA 4.382 4.382 4.997 -0.615 RESID 23 (Y): C 173.250 173.250 174.400 -1.150 RESID 23 (Y): CA 58.360 58.360 57.448 0.912 RESID 23 (Y): CB 39.570 39.570 40.267 -0.697 RESID 23 (Y): H 10.190 10.190 8.857 1.333 RESID 24 (N): N 126.280 126.280 128.091 -1.811 RESID 24 (N): HA 4.550 4.550 4.976 -0.426 RESID 24 (N): C 174.000 174.000 175.529 -1.529 RESID 24 (N): CA 51.360 51.360 51.564 -0.204 RESID 24 (N): CB 40.040 40.040 38.229 1.811 RESID 24 (N): H 7.890 7.890 8.655 -0.765 RESID 25 (Q): N 122.760 122.760 123.182 -0.422 RESID 25 (Q): HA 3.691 3.691 3.626 0.065 RESID 25 (Q): C 175.670 175.670 176.886 -1.216 RESID 25 (Q): CA 57.480 57.480 58.426 -0.946 RESID 25 (Q): CB 28.120 28.120 27.586 0.534 RESID 25 (Q): H 8.440 8.440 8.042 0.398 RESID 26 (Y): N 119.190 119.190 119.034 0.156 RESID 26 (Y): HA 4.160 4.160 4.313 -0.153 RESID 26 (Y): C 176.520 176.520 176.658 -0.138 RESID 26 (Y): CA 60.170 60.170 59.898 0.272 RESID 26 (Y): CB 36.880 36.880 37.721 -0.841 RESID 26 (Y): H 7.810 7.810 7.703 0.107 RESID 27 (S): N 109.600 109.600 112.390 -2.790 RESID 27 (S): HA 4.330 4.330 4.562 -0.232 RESID 27 (S): C 174.830 174.830 173.687 1.143 RESID 27 (S): CA 57.490 57.490 57.457 0.033 RESID 27 (S): CB 64.640 64.640 64.045 0.595 RESID 27 (S): H 7.350 7.350 7.564 -0.214 RESID 28 (N): N 119.830 119.830 118.669 1.161 RESID 28 (N): HA 4.060 4.060 4.322 -0.262 RESID 28 (N): C 173.040 173.040 174.395 -1.355 RESID 28 (N): CA 53.830 53.830 54.664 -0.834 RESID 28 (N): CB 37.400 37.400 38.064 -0.664 RESID 28 (N): H 7.930 7.930 7.896 0.034 RESID 29 (T): N 103.070 103.070 110.012 -6.942 RESID 29 (T): HA 4.441 4.441 4.689 -0.248 RESID 29 (T): C 172.980 172.980 172.317 0.663 RESID 29 (T): CA 58.920 58.920 61.244 -2.324 RESID 29 (T): CB 73.260 73.260 71.268 1.992 RESID 29 (T): H 6.990 6.990 7.665 -0.675 RESID 30 (C): N 118.340 118.340 118.911 -0.571 RESID 30 (C): HA 5.462 5.462 5.668 -0.206 RESID 30 (C): C 173.320 173.320 173.681 -0.361 RESID 30 (C): CA 57.750 57.750 57.188 0.562 RESID 30 (C): CB 50.680 50.680 31.676 19.004 RESID 30 (C): H 8.954 8.954 8.605 0.349 RESID 31 (H): N 118.930 118.930 119.935 -1.005 RESID 31 (H): HA 4.780 4.780 5.098 -0.318 RESID 31 (H): C 172.790 172.790 173.598 -0.808 RESID 31 (H): CA 53.530 53.530 55.445 -1.915 RESID 31 (H): CB 33.040 33.040 33.472 -0.432 RESID 31 (H): H 9.010 9.010 9.665 -0.655 RESID 32 (S): N 117.600 117.600 120.702 -3.102 RESID 32 (S): HA 4.700 4.700 4.449 0.251 RESID 32 (S): C 174.930 174.930 173.812 1.118 RESID 32 (S): CA 57.980 57.980 58.697 -0.717 RESID 32 (S): CB 64.440 64.440 63.075 1.365 RESID 32 (S): H 8.740 8.740 8.279 0.461 RESID 33 (F): N 120.690 120.690 120.351 0.339 RESID 33 (F): HA 4.790 4.790 5.063 -0.273 RESID 33 (F): C 171.810 171.810 173.684 -1.874 RESID 33 (F): CA 56.200 56.200 55.869 0.331 RESID 33 (F): CB 40.230 40.230 42.100 -1.871 RESID 33 (F): H 8.830 8.830 8.865 -0.035 RESID 34 (T): N 116.650 116.650 111.964 4.686 RESID 34 (T): HA 3.965 3.965 4.413 -0.448 RESID 34 (T): C 172.600 172.600 172.515 0.085 RESID 34 (T): CA 61.980 61.980 60.447 1.533 RESID 34 (T): CB 68.530 68.530 69.763 -1.234 RESID 34 (T): H 8.400 8.400 8.177 0.223 RESID 35 (Y): N 127.790 127.790 126.111 1.679 RESID 35 (Y): HA 4.500 4.500 4.741 -0.241 RESID 35 (Y): C 174.200 174.200 173.392 0.808 RESID 35 (Y): CA 55.130 55.130 57.004 -1.874 RESID 35 (Y): CB 39.650 39.650 42.288 -2.638 RESID 35 (Y): H 8.010 8.010 8.097 -0.087 RESID 39 (G): N 103.730 103.730 108.374 -4.644 RESID 39 (G): C 175.700 175.700 172.955 2.745 RESID 39 (G): CA 45.370 45.370 44.911 0.459 RESID 39 (G): H 8.500 8.500 7.344 1.156 RESID 40 (G): N 110.170 110.170 108.296 1.874 RESID 40 (G): C 173.140 173.140 172.209 0.931 RESID 40 (G): CA 44.320 44.320 44.599 -0.279 RESID 40 (G): H 8.670 8.670 7.778 0.892 RESID 41 (N): N 116.960 116.960 116.490 0.470 RESID 41 (N): HA 4.560 4.560 5.074 -0.514 RESID 41 (N): C 173.670 173.670 175.764 -2.094 RESID 41 (N): CA 51.850 51.850 52.129 -0.279 RESID 41 (N): CB 40.230 40.230 40.005 0.225 RESID 41 (N): H 8.790 8.790 8.549 0.241 RESID 42 (A): N 113.290 113.290 121.934 -8.644 RESID 42 (A): HA 3.720 3.720 4.135 -0.415 RESID 42 (A): C 177.220 177.220 178.286 -1.066 RESID 42 (A): CA 52.810 52.810 54.789 -1.979 RESID 42 (A): CB 17.980 17.980 18.756 -0.776 RESID 42 (A): H 7.590 7.590 8.662 -1.072 RESID 43 (N): N 117.710 117.710 115.040 2.670 RESID 43 (N): HA 4.700 4.700 4.466 0.234 RESID 43 (N): C 173.660 173.660 173.859 -0.199 RESID 43 (N): CA 50.630 50.630 53.490 -2.860 RESID 43 (N): CB 34.840 34.840 38.013 -3.173 RESID 43 (N): H 7.900 7.900 8.126 -0.226 RESID 44 (R): N 120.690 120.690 119.141 1.549 RESID 44 (R): HA 4.692 4.692 4.124 0.568 RESID 44 (R): C 173.530 173.530 174.468 -0.938 RESID 44 (R): CA 56.660 56.660 56.010 0.650 RESID 44 (R): CB 31.450 31.450 29.774 1.676 RESID 44 (R): H 6.860 6.860 6.929 -0.069 RESID 45 (F): N 123.690 123.690 122.837 0.853 RESID 45 (F): HA 4.810 4.810 4.974 -0.164 RESID 45 (F): C 175.420 175.420 175.561 -0.141 RESID 45 (F): CA 55.670 55.670 55.941 -0.271 RESID 45 (F): CB 43.790 43.790 41.448 2.342 RESID 45 (F): H 9.340 9.340 8.180 1.160 RESID 46 (R): N 120.920 120.920 118.066 2.854 RESID 46 (R): HA 4.397 4.397 4.573 -0.176 RESID 46 (R): C 176.560 176.560 176.268 0.292 RESID 46 (R): CA 58.210 58.210 56.480 1.730 RESID 46 (R): CB 30.900 30.900 30.717 0.183 RESID 46 (R): H 9.080 9.080 8.774 0.306 RESID 47 (T): N 102.800 102.800 112.508 -9.708 RESID 47 (T): HA 4.660 4.660 4.341 0.319 RESID 47 (T): C 174.110 174.110 173.050 1.060 RESID 47 (T): CA 58.170 58.170 60.142 -1.972 RESID 47 (T): CB 72.380 72.380 70.461 1.919 RESID 47 (T): H 7.230 7.230 7.566 -0.336 RESID 48 (I): N 123.200 123.200 123.708 -0.508 RESID 48 (I): HA 2.901 2.901 3.601 -0.700 RESID 48 (I): C 176.420 176.420 176.149 0.271 RESID 48 (I): CA 64.000 64.000 63.226 0.774 RESID 48 (I): CB 37.060 37.060 38.014 -0.954 RESID 48 (I): H 8.110 8.110 7.922 0.188 RESID 49 (D): N 119.560 119.560 119.623 -0.063 RESID 49 (D): HA 4.130 4.130 4.238 -0.108 RESID 49 (D): C 177.740 177.740 178.160 -0.420 RESID 49 (D): CA 56.690 56.690 58.219 -1.529 RESID 49 (D): CB 39.970 39.970 40.618 -0.648 RESID 49 (D): H 7.700 7.700 7.787 -0.087 RESID 50 (E): N 117.720 117.720 119.843 -2.123 RESID 50 (E): HA 3.710 3.710 4.179 -0.469 RESID 50 (E): C 177.550 177.550 178.312 -0.762 RESID 50 (E): CA 58.550 58.550 58.778 -0.228 RESID 50 (E): CB 29.190 29.190 29.651 -0.461 RESID 50 (E): H 7.410 7.410 7.635 -0.225 RESID 51 (C): N 120.260 120.260 119.162 1.098 RESID 51 (C): HA 1.650 1.650 3.668 -2.018 RESID 51 (C): C 175.070 175.070 176.516 -1.446 RESID 51 (C): CA 59.120 59.120 61.761 -2.641 RESID 51 (C): CB 43.000 43.000 26.195 16.805 RESID 51 (C): H 6.760 6.760 7.947 -1.187 RESID 52 (N): N 120.160 120.160 119.331 0.829 RESID 52 (N): HA 4.090 4.090 4.475 -0.385 RESID 52 (N): C 177.820 177.820 177.700 0.120 RESID 52 (N): CA 55.060 55.060 55.993 -0.933 RESID 52 (N): CB 37.500 37.500 38.147 -0.647 RESID 52 (N): H 8.650 8.650 8.542 0.108 RESID 53 (R): N 117.000 117.000 118.300 -1.300 RESID 53 (R): HA 3.770 3.770 4.059 -0.289 RESID 53 (R): C 177.360 177.360 177.709 -0.349 RESID 53 (R): CA 58.490 58.490 58.541 -0.051 RESID 53 (R): CB 30.180 30.180 29.469 0.711 RESID 53 (R): H 7.900 7.900 7.690 0.210 RESID 54 (T): N 112.080 112.080 112.098 -0.018 RESID 54 (T): HA 3.838 3.838 4.465 -0.627 RESID 54 (T): C 174.990 174.990 174.251 0.739 RESID 54 (T): CA 65.740 65.740 64.279 1.461 RESID 54 (T): CB 68.870 68.870 69.978 -1.109 RESID 54 (T): H 7.260 7.260 7.922 -0.662 RESID 55 (C): N 112.540 112.540 116.796 -4.256 RESID 55 (C): HA 4.400 4.400 4.433 -0.033 RESID 55 (C): C 172.940 172.940 174.015 -1.075 RESID 55 (C): CA 54.230 54.230 58.779 -4.549 RESID 55 (C): CB 42.930 42.930 29.367 13.563 RESID 55 (C): H 7.590 7.590 7.475 0.115 RESID 56 (V): N 119.720 119.720 123.642 -3.922 RESID 56 (V): HA 3.631 3.631 4.043 -0.412 RESID 56 (V): C 176.710 176.710 176.199 0.511 RESID 56 (V): CA 64.540 64.540 63.764 0.776 RESID 56 (V): CB 30.970 30.970 31.383 -0.413 RESID 56 (V): H 7.280 7.280 7.869 -0.589 N HA C CA CB H RESID 3 (R): 0.195 -0.231 0.924 0.132 0.060 -0.341 RESID 4 (F): -4.196 -0.218 -0.433 -0.384 -0.554 -0.707 RESID 5 (C): 0.807 -0.166 -1.200 -2.288 13.927 -0.194 RESID 6 (E): -7.106 -0.226 -0.003 0.275 -0.874 -0.170 RESID 7 (L): -1.880 -0.098 0.617 0.032 -0.275 0.037 RESID 8 (A): 2.590 -0.401 -0.593 1.352 -2.387 0.051 RESID 9 (P): ----- -0.425 -0.112 -1.118 -1.617 ----- RESID 10 (S): -10.660 0.213 -1.061 -1.230 2.662 -1.629 RESID 11 (A): 5.118 0.629 -0.482 0.005 1.474 1.027 RESID 12 (G): -1.367 ----- -0.925 -1.544 ----- -0.308 RESID 14 (C): ----- -0.411 -0.563 1.086 8.232 ----- RESID 15 (F): -9.994 -0.282 0.206 0.738 1.021 -0.694 RESID 16 (A): -5.452 0.130 -0.986 -1.466 -2.594 -0.258 RESID 17 (F): -5.367 -0.371 1.306 1.521 -1.890 -0.996 RESID 18 (V): -2.105 -0.215 0.115 0.066 0.345 -0.049 RESID 19 (P): ----- -0.351 0.629 1.296 0.212 ----- RESID 20 (S): 2.363 0.140 -2.183 1.401 2.317 0.602 RESID 21 (Y): -1.434 0.459 -1.052 -0.368 0.871 0.348 RESID 22 (Y): -6.047 0.212 -1.477 -0.078 -1.125 -0.250 RESID 23 (Y): -4.748 -0.615 -1.150 0.912 -0.697 1.333 RESID 24 (N): -1.811 -0.426 -1.529 -0.204 1.811 -0.765 RESID 25 (Q): -0.422 0.065 -1.216 -0.946 0.534 0.398 RESID 26 (Y): 0.156 -0.153 -0.138 0.272 -0.841 0.107 RESID 27 (S): -2.790 -0.232 1.143 0.033 0.595 -0.214 RESID 28 (N): 1.161 -0.262 -1.355 -0.834 -0.664 0.034 RESID 29 (T): -6.942 -0.248 0.663 -2.324 1.992 -0.675 RESID 30 (C): -0.571 -0.206 -0.361 0.562 19.004 0.349 RESID 31 (H): -1.005 -0.318 -0.808 -1.915 -0.432 -0.655 RESID 32 (S): -3.102 0.251 1.118 -0.717 1.365 0.461 RESID 33 (F): 0.339 -0.273 -1.874 0.331 -1.871 -0.035 RESID 34 (T): 4.686 -0.448 0.085 1.533 -1.234 0.223 RESID 35 (Y): 1.679 -0.241 0.808 -1.874 -2.638 -0.087 RESID 39 (G): -4.644 ----- 2.745 0.459 ----- 1.156 RESID 40 (G): 1.874 ----- 0.931 -0.279 ----- 0.892 RESID 41 (N): 0.470 -0.514 -2.094 -0.279 0.225 0.241 RESID 42 (A): -8.644 -0.415 -1.066 -1.979 -0.776 -1.072 RESID 43 (N): 2.670 0.234 -0.199 -2.860 -3.173 -0.226 RESID 44 (R): 1.549 0.568 -0.938 0.650 1.676 -0.069 RESID 45 (F): 0.853 -0.164 -0.141 -0.271 2.342 1.160 RESID 46 (R): 2.854 -0.176 0.292 1.730 0.183 0.306 RESID 47 (T): -9.708 0.319 1.060 -1.972 1.919 -0.336 RESID 48 (I): -0.508 -0.700 0.271 0.774 -0.954 0.188 RESID 49 (D): -0.063 -0.108 -0.420 -1.529 -0.648 -0.087 RESID 50 (E): -2.123 -0.469 -0.762 -0.228 -0.461 -0.225 RESID 51 (C): 1.098 -2.018 -1.446 -2.641 16.805 -1.187 RESID 52 (N): 0.829 -0.385 0.120 -0.933 -0.647 0.108 RESID 53 (R): -1.300 -0.289 -0.349 -0.051 0.711 0.210 RESID 54 (T): -0.018 -0.627 0.739 1.461 -1.109 -0.662 RESID 55 (C): -4.256 -0.033 -1.075 -4.549 13.563 0.115 RESID 56 (V): -3.922 -0.412 0.511 0.776 -0.413 -0.589 DATA CS_STAT_INFO N RMS: 4.130 ppm Count: 47 Average Difference: 1.721 +/- 3.794 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 54 Average Difference: 0.199 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 51 Average Difference: 0.267 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 51 Average Difference: 0.330 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 4.953 ppm Count: 48 Average Difference: -1.359 +/- 4.813 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 47 Average Difference: 0.067 +/- 0.617 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.474 -0.457 RESID 2 (P): C 177.920 177.920 177.311 0.609 RESID 2 (P): CA 62.800 62.800 62.095 0.705 RESID 2 (P): CB 32.050 32.050 32.584 -0.534 RESID 3 (R): N 122.340 122.340 119.367 2.973 RESID 3 (R): HA 3.786 3.786 4.192 -0.406 RESID 3 (R): C 178.950 178.950 178.355 0.595 RESID 3 (R): CA 58.410 58.410 57.286 1.124 RESID 3 (R): CB 29.220 29.220 29.284 -0.064 RESID 3 (R): H 8.550 8.550 8.780 -0.230 RESID 4 (F): N 113.010 113.010 119.374 -6.364 RESID 4 (F): HA 4.300 4.300 4.403 -0.103 RESID 4 (F): C 176.070 176.070 175.687 0.383 RESID 4 (F): CA 58.220 58.220 59.410 -1.190 RESID 4 (F): CB 37.310 37.310 37.430 -0.120 RESID 4 (F): H 7.150 7.150 7.963 -0.813 RESID 5 (C): N 118.600 118.600 113.012 5.588 RESID 5 (C): HA 4.130 4.130 4.622 -0.492 RESID 5 (C): C 173.450 173.450 176.096 -2.646 RESID 5 (C): CA 57.960 57.960 57.929 0.030 RESID 5 (C): CB 39.210 39.210 27.068 12.142 RESID 5 (C): H 7.090 7.090 7.182 -0.092 RESID 6 (E): N 110.710 110.710 121.192 -10.482 RESID 6 (E): HA 4.182 4.182 4.421 -0.239 RESID 6 (E): C 176.310 176.310 176.341 -0.031 RESID 6 (E): CA 55.510 55.510 55.529 -0.019 RESID 6 (E): CB 28.160 28.160 29.188 -1.028 RESID 6 (E): H 7.300 7.300 7.643 -0.343 RESID 7 (L): N 119.090 119.090 121.199 -2.109 RESID 7 (L): HA 4.160 4.160 4.162 -0.002 RESID 7 (L): C 176.630 176.630 176.210 0.420 RESID 7 (L): CA 54.510 54.510 54.630 -0.120 RESID 7 (L): CB 42.330 42.330 42.206 0.124 RESID 7 (L): H 7.210 7.210 7.162 0.048 RESID 8 (A): N 124.490 124.490 121.901 2.589 RESID 8 (A): HA 4.250 4.250 4.692 -0.442 RESID 8 (A): C 174.710 174.710 175.660 -0.950 RESID 8 (A): CA 50.210 50.210 48.702 1.508 RESID 8 (A): CB 16.930 16.930 19.407 -2.477 RESID 8 (A): H 8.280 8.280 8.220 0.060 RESID 9 (P): HA 4.180 4.180 4.565 -0.385 RESID 9 (P): C 176.700 176.700 176.525 0.175 RESID 9 (P): CA 61.490 61.490 62.972 -1.482 RESID 9 (P): CB 30.360 30.360 32.355 -1.995 RESID 10 (S): N 112.100 112.100 121.866 -9.766 RESID 10 (S): HA 4.630 4.630 4.423 0.207 RESID 10 (S): C 174.190 174.190 175.008 -0.818 RESID 10 (S): CA 55.360 55.360 56.300 -0.940 RESID 10 (S): CB 64.550 64.550 62.112 2.438 RESID 10 (S): H 7.450 7.450 8.671 -1.221 RESID 11 (A): N 129.980 129.980 126.110 3.870 RESID 11 (A): HA 4.496 4.496 4.251 0.245 RESID 11 (A): C 178.510 178.510 177.525 0.985 RESID 11 (A): CA 54.810 54.810 53.384 1.426 RESID 11 (A): CB 19.910 19.910 18.925 0.985 RESID 11 (A): H 9.210 9.210 8.013 1.197 RESID 12 (G): N 104.410 104.410 103.986 0.424 RESID 12 (G): C 174.850 174.850 175.430 -0.580 RESID 12 (G): CA 44.450 44.450 44.255 0.195 RESID 12 (G): H 8.190 8.190 7.898 0.292 RESID 14 (C): HA 4.250 4.250 4.572 -0.322 RESID 14 (C): C 172.410 172.410 173.598 -1.188 RESID 14 (C): CA 59.750 59.750 57.795 1.954 RESID 14 (C): CB 39.130 39.130 30.278 8.852 RESID 15 (F): N 116.000 116.000 123.943 -7.943 RESID 15 (F): HA 4.380 4.380 4.537 -0.157 RESID 15 (F): C 174.300 174.300 174.706 -0.406 RESID 15 (F): CA 56.830 56.830 58.143 -1.313 RESID 15 (F): CB 39.440 39.440 39.391 0.049 RESID 15 (F): H 7.960 7.960 8.610 -0.650 RESID 16 (A): N 125.630 125.630 130.332 -4.702 RESID 16 (A): HA 4.320 4.320 4.450 -0.130 RESID 16 (A): C 174.300 174.300 175.344 -1.044 RESID 16 (A): CA 50.130 50.130 51.274 -1.144 RESID 16 (A): CB 19.180 19.180 21.239 -2.059 RESID 16 (A): H 7.800 7.800 7.832 -0.032 RESID 17 (F): N 116.330 116.330 122.577 -6.247 RESID 17 (F): HA 4.390 4.390 4.660 -0.270 RESID 17 (F): C 175.310 175.310 173.886 1.424 RESID 17 (F): CA 57.160 57.160 55.871 1.288 RESID 17 (F): CB 39.380 39.380 40.876 -1.496 RESID 17 (F): H 7.330 7.330 8.291 -0.961 RESID 18 (V): N 122.890 122.890 124.782 -1.892 RESID 18 (V): HA 4.475 4.475 4.240 0.235 RESID 18 (V): C 173.590 173.590 173.226 0.364 RESID 18 (V): CA 58.900 58.900 58.309 0.591 RESID 18 (V): CB 33.900 33.900 33.501 0.399 RESID 18 (V): H 8.680 8.680 8.089 0.591 RESID 19 (P): HA 4.275 4.275 4.565 -0.290 RESID 19 (P): C 176.940 176.940 176.392 0.548 RESID 19 (P): CA 64.060 64.060 62.457 1.603 RESID 19 (P): CB 31.710 31.710 31.775 -0.065 RESID 20 (S): N 120.230 120.230 117.760 2.470 RESID 20 (S): HA 4.780 4.780 4.663 0.117 RESID 20 (S): C 170.900 170.900 172.781 -1.881 RESID 20 (S): CA 57.450 57.450 56.176 1.274 RESID 20 (S): CB 67.910 67.910 65.793 2.117 RESID 20 (S): H 8.390 8.390 7.877 0.513 RESID 21 (Y): N 118.220 118.220 119.654 -1.434 RESID 21 (Y): HA 5.600 5.600 5.149 0.451 RESID 21 (Y): C 173.770 173.770 175.034 -1.264 RESID 21 (Y): CA 57.740 57.740 57.976 -0.236 RESID 21 (Y): CB 42.660 42.660 42.097 0.563 RESID 21 (Y): H 9.020 9.020 8.470 0.550 RESID 22 (Y): N 119.260 119.260 125.480 -6.220 RESID 22 (Y): HA 5.110 5.110 4.912 0.198 RESID 22 (Y): C 172.610 172.610 173.885 -1.275 RESID 22 (Y): CA 55.380 55.380 56.148 -0.768 RESID 22 (Y): CB 41.550 41.550 41.709 -0.160 RESID 22 (Y): H 9.410 9.410 9.532 -0.122 RESID 23 (Y): N 123.200 123.200 130.075 -6.875 RESID 23 (Y): HA 4.382 4.382 4.873 -0.491 RESID 23 (Y): C 173.250 173.250 174.493 -1.243 RESID 23 (Y): CA 58.360 58.360 57.209 1.151 RESID 23 (Y): CB 39.570 39.570 39.101 0.469 RESID 23 (Y): H 10.190 10.190 8.674 1.516 RESID 24 (N): N 126.280 126.280 128.344 -2.064 RESID 24 (N): HA 4.550 4.550 4.792 -0.242 RESID 24 (N): C 174.000 174.000 175.273 -1.273 RESID 24 (N): CA 51.360 51.360 51.739 -0.379 RESID 24 (N): CB 40.040 40.040 38.465 1.575 RESID 24 (N): H 7.890 7.890 8.571 -0.681 RESID 25 (Q): N 122.760 122.760 123.342 -0.582 RESID 25 (Q): HA 3.691 3.691 3.648 0.043 RESID 25 (Q): C 175.670 175.670 176.901 -1.231 RESID 25 (Q): CA 57.480 57.480 58.090 -0.610 RESID 25 (Q): CB 28.120 28.120 27.617 0.503 RESID 25 (Q): H 8.440 8.440 7.748 0.692 RESID 26 (Y): N 119.190 119.190 118.932 0.258 RESID 26 (Y): HA 4.160 4.160 4.336 -0.176 RESID 26 (Y): C 176.520 176.520 176.812 -0.292 RESID 26 (Y): CA 60.170 60.170 59.721 0.449 RESID 26 (Y): CB 36.880 36.880 37.632 -0.752 RESID 26 (Y): H 7.810 7.810 7.788 0.022 RESID 27 (S): N 109.600 109.600 111.997 -2.397 RESID 27 (S): HA 4.330 4.330 4.569 -0.239 RESID 27 (S): C 174.830 174.830 174.065 0.765 RESID 27 (S): CA 57.490 57.490 57.197 0.294 RESID 27 (S): CB 64.640 64.640 64.002 0.638 RESID 27 (S): H 7.350 7.350 7.531 -0.181 RESID 28 (N): N 119.830 119.830 118.978 0.852 RESID 28 (N): HA 4.060 4.060 4.449 -0.389 RESID 28 (N): C 173.040 173.040 174.334 -1.294 RESID 28 (N): CA 53.830 53.830 54.784 -0.954 RESID 28 (N): CB 37.400 37.400 38.014 -0.614 RESID 28 (N): H 7.930 7.930 7.851 0.079 RESID 29 (T): N 103.070 103.070 110.535 -7.465 RESID 29 (T): HA 4.441 4.441 4.674 -0.233 RESID 29 (T): C 172.980 172.980 171.813 1.167 RESID 29 (T): CA 58.920 58.920 61.307 -2.387 RESID 29 (T): CB 73.260 73.260 70.745 2.515 RESID 29 (T): H 6.990 6.990 7.667 -0.677 RESID 30 (C): N 118.340 118.340 120.679 -2.339 RESID 30 (C): HA 5.462 5.462 5.583 -0.121 RESID 30 (C): C 173.320 173.320 173.269 0.051 RESID 30 (C): CA 57.750 57.750 57.792 -0.042 RESID 30 (C): CB 50.680 50.680 30.518 20.162 RESID 30 (C): H 8.954 8.954 8.681 0.273 RESID 31 (H): N 118.930 118.930 122.709 -3.779 RESID 31 (H): HA 4.780 4.780 5.074 -0.294 RESID 31 (H): C 172.790 172.790 173.532 -0.742 RESID 31 (H): CA 53.530 53.530 55.322 -1.792 RESID 31 (H): CB 33.040 33.040 33.400 -0.360 RESID 31 (H): H 9.010 9.010 9.618 -0.608 RESID 32 (S): N 117.600 117.600 120.457 -2.857 RESID 32 (S): HA 4.700 4.700 4.094 0.606 RESID 32 (S): C 174.930 174.930 173.653 1.277 RESID 32 (S): CA 57.980 57.980 58.553 -0.573 RESID 32 (S): CB 64.440 64.440 63.432 1.008 RESID 32 (S): H 8.740 8.740 8.201 0.539 RESID 33 (F): N 120.690 120.690 120.254 0.436 RESID 33 (F): HA 4.790 4.790 5.029 -0.239 RESID 33 (F): C 171.810 171.810 173.555 -1.745 RESID 33 (F): CA 56.200 56.200 55.921 0.279 RESID 33 (F): CB 40.230 40.230 41.576 -1.346 RESID 33 (F): H 8.830 8.830 8.955 -0.125 RESID 34 (T): N 116.650 116.650 111.935 4.715 RESID 34 (T): HA 3.965 3.965 4.254 -0.289 RESID 34 (T): C 172.600 172.600 172.534 0.066 RESID 34 (T): CA 61.980 61.980 60.549 1.431 RESID 34 (T): CB 68.530 68.530 69.964 -1.434 RESID 34 (T): H 8.400 8.400 8.196 0.204 RESID 35 (Y): N 127.790 127.790 126.189 1.601 RESID 35 (Y): HA 4.500 4.500 4.765 -0.265 RESID 35 (Y): C 174.200 174.200 173.812 0.388 RESID 35 (Y): CA 55.130 55.130 56.894 -1.764 RESID 35 (Y): CB 39.650 39.650 42.095 -2.445 RESID 35 (Y): H 8.010 8.010 8.367 -0.357 RESID 39 (G): N 103.730 103.730 110.283 -6.553 RESID 39 (G): C 175.700 175.700 174.366 1.334 RESID 39 (G): CA 45.370 45.370 45.551 -0.181 RESID 39 (G): H 8.500 8.500 8.525 -0.025 RESID 40 (G): N 110.170 110.170 108.557 1.613 RESID 40 (G): C 173.140 173.140 173.159 -0.019 RESID 40 (G): CA 44.320 44.320 44.852 -0.532 RESID 40 (G): H 8.670 8.670 8.110 0.560 RESID 41 (N): N 116.960 116.960 118.206 -1.246 RESID 41 (N): HA 4.560 4.560 4.876 -0.316 RESID 41 (N): C 173.670 173.670 175.544 -1.874 RESID 41 (N): CA 51.850 51.850 52.370 -0.520 RESID 41 (N): CB 40.230 40.230 40.775 -0.545 RESID 41 (N): H 8.790 8.790 8.400 0.390 RESID 42 (A): N 113.290 113.290 122.850 -9.560 RESID 42 (A): HA 3.720 3.720 4.059 -0.339 RESID 42 (A): C 177.220 177.220 178.297 -1.077 RESID 42 (A): CA 52.810 52.810 54.445 -1.635 RESID 42 (A): CB 17.980 17.980 18.515 -0.535 RESID 42 (A): H 7.590 7.590 8.679 -1.089 RESID 43 (N): N 117.710 117.710 115.796 1.914 RESID 43 (N): HA 4.700 4.700 4.556 0.144 RESID 43 (N): C 173.660 173.660 175.166 -1.506 RESID 43 (N): CA 50.630 50.630 54.357 -3.727 RESID 43 (N): CB 34.840 34.840 37.997 -3.157 RESID 43 (N): H 7.900 7.900 8.165 -0.265 RESID 44 (R): N 120.690 120.690 120.183 0.507 RESID 44 (R): HA 4.692 4.692 4.287 0.405 RESID 44 (R): C 173.530 173.530 174.725 -1.195 RESID 44 (R): CA 56.660 56.660 57.021 -0.361 RESID 44 (R): CB 31.450 31.450 29.945 1.505 RESID 44 (R): H 6.860 6.860 7.031 -0.171 RESID 45 (F): N 123.690 123.690 122.006 1.684 RESID 45 (F): HA 4.810 4.810 4.887 -0.077 RESID 45 (F): C 175.420 175.420 175.145 0.275 RESID 45 (F): CA 55.670 55.670 56.884 -1.214 RESID 45 (F): CB 43.790 43.790 43.422 0.367 RESID 45 (F): H 9.340 9.340 8.097 1.243 RESID 46 (R): N 120.920 120.920 118.487 2.433 RESID 46 (R): HA 4.397 4.397 4.588 -0.191 RESID 46 (R): C 176.560 176.560 175.571 0.989 RESID 46 (R): CA 58.210 58.210 55.660 2.550 RESID 46 (R): CB 30.900 30.900 30.626 0.274 RESID 46 (R): H 9.080 9.080 8.707 0.373 RESID 47 (T): N 102.800 102.800 111.093 -8.293 RESID 47 (T): HA 4.660 4.660 4.122 0.538 RESID 47 (T): C 174.110 174.110 173.327 0.783 RESID 47 (T): CA 58.170 58.170 60.256 -2.086 RESID 47 (T): CB 72.380 72.380 71.161 1.219 RESID 47 (T): H 7.230 7.230 7.344 -0.114 RESID 48 (I): N 123.200 123.200 123.810 -0.610 RESID 48 (I): HA 2.901 2.901 3.666 -0.765 RESID 48 (I): C 176.420 176.420 175.396 1.024 RESID 48 (I): CA 64.000 64.000 63.045 0.955 RESID 48 (I): CB 37.060 37.060 38.197 -1.137 RESID 48 (I): H 8.110 8.110 8.007 0.103 RESID 49 (D): N 119.560 119.560 119.833 -0.273 RESID 49 (D): HA 4.130 4.130 4.263 -0.133 RESID 49 (D): C 177.740 177.740 178.515 -0.775 RESID 49 (D): CA 56.690 56.690 57.920 -1.230 RESID 49 (D): CB 39.970 39.970 40.221 -0.251 RESID 49 (D): H 7.700 7.700 7.764 -0.064 RESID 50 (E): N 117.720 117.720 119.694 -1.974 RESID 50 (E): HA 3.710 3.710 4.205 -0.495 RESID 50 (E): C 177.550 177.550 178.191 -0.641 RESID 50 (E): CA 58.550 58.550 58.922 -0.372 RESID 50 (E): CB 29.190 29.190 29.930 -0.740 RESID 50 (E): H 7.410 7.410 7.531 -0.121 RESID 51 (C): N 120.260 120.260 119.436 0.824 RESID 51 (C): HA 1.650 1.650 2.770 -1.120 RESID 51 (C): C 175.070 175.070 176.295 -1.225 RESID 51 (C): CA 59.120 59.120 61.381 -2.261 RESID 51 (C): CB 43.000 43.000 25.742 17.258 RESID 51 (C): H 6.760 6.760 7.611 -0.851 RESID 52 (N): N 120.160 120.160 119.136 1.024 RESID 52 (N): HA 4.090 4.090 4.385 -0.295 RESID 52 (N): C 177.820 177.820 177.314 0.506 RESID 52 (N): CA 55.060 55.060 56.165 -1.105 RESID 52 (N): CB 37.500 37.500 37.720 -0.220 RESID 52 (N): H 8.650 8.650 8.602 0.048 RESID 53 (R): N 117.000 117.000 118.648 -1.648 RESID 53 (R): HA 3.770 3.770 4.031 -0.261 RESID 53 (R): C 177.360 177.360 177.660 -0.300 RESID 53 (R): CA 58.490 58.490 58.693 -0.203 RESID 53 (R): CB 30.180 30.180 29.355 0.825 RESID 53 (R): H 7.900 7.900 7.547 0.353 RESID 54 (T): N 112.080 112.080 112.438 -0.358 RESID 54 (T): HA 3.838 3.838 4.475 -0.637 RESID 54 (T): C 174.990 174.990 174.640 0.350 RESID 54 (T): CA 65.740 65.740 64.015 1.725 RESID 54 (T): CB 68.870 68.870 70.512 -1.642 RESID 54 (T): H 7.260 7.260 7.934 -0.674 RESID 55 (C): N 112.540 112.540 117.513 -4.973 RESID 55 (C): HA 4.400 4.400 4.365 0.035 RESID 55 (C): C 172.940 172.940 173.927 -0.987 RESID 55 (C): CA 54.230 54.230 58.199 -3.969 RESID 55 (C): CB 42.930 42.930 29.044 13.886 RESID 55 (C): H 7.590 7.590 7.794 -0.204 RESID 56 (V): N 119.720 119.720 123.234 -3.514 RESID 56 (V): HA 3.631 3.631 4.098 -0.468 RESID 56 (V): C 176.710 176.710 175.646 1.064 RESID 56 (V): CA 64.540 64.540 62.354 2.186 RESID 56 (V): CB 30.970 30.970 29.320 1.650 RESID 56 (V): H 7.280 7.280 7.916 -0.636 N HA C CA CB H RESID 3 (R): 2.973 -0.406 0.595 1.124 -0.064 -0.230 RESID 4 (F): -6.364 -0.103 0.383 -1.190 -0.120 -0.813 RESID 5 (C): 5.588 -0.492 -2.646 0.030 12.142 -0.092 RESID 6 (E): -10.482 -0.239 -0.031 -0.019 -1.028 -0.343 RESID 7 (L): -2.109 -0.002 0.420 -0.120 0.124 0.048 RESID 8 (A): 2.589 -0.442 -0.950 1.508 -2.477 0.060 RESID 9 (P): ----- -0.385 0.175 -1.482 -1.995 ----- RESID 10 (S): -9.766 0.207 -0.818 -0.940 2.438 -1.221 RESID 11 (A): 3.870 0.245 0.985 1.426 0.985 1.197 RESID 12 (G): 0.424 ----- -0.580 0.195 ----- 0.292 RESID 14 (C): ----- -0.322 -1.188 1.954 8.852 ----- RESID 15 (F): -7.943 -0.157 -0.406 -1.313 0.049 -0.650 RESID 16 (A): -4.702 -0.130 -1.044 -1.144 -2.059 -0.032 RESID 17 (F): -6.247 -0.270 1.424 1.288 -1.496 -0.961 RESID 18 (V): -1.892 0.235 0.364 0.591 0.399 0.591 RESID 19 (P): ----- -0.290 0.548 1.603 -0.065 ----- RESID 20 (S): 2.470 0.117 -1.881 1.274 2.117 0.513 RESID 21 (Y): -1.434 0.451 -1.264 -0.236 0.563 0.550 RESID 22 (Y): -6.220 0.198 -1.275 -0.768 -0.160 -0.122 RESID 23 (Y): -6.875 -0.491 -1.243 1.151 0.469 1.516 RESID 24 (N): -2.064 -0.242 -1.273 -0.379 1.575 -0.681 RESID 25 (Q): -0.582 0.043 -1.231 -0.610 0.503 0.692 RESID 26 (Y): 0.258 -0.176 -0.292 0.449 -0.752 0.022 RESID 27 (S): -2.397 -0.239 0.765 0.294 0.638 -0.181 RESID 28 (N): 0.852 -0.389 -1.294 -0.954 -0.614 0.079 RESID 29 (T): -7.465 -0.233 1.167 -2.387 2.515 -0.677 RESID 30 (C): -2.339 -0.121 0.051 -0.042 20.162 0.273 RESID 31 (H): -3.779 -0.294 -0.742 -1.792 -0.360 -0.608 RESID 32 (S): -2.857 0.606 1.277 -0.573 1.008 0.539 RESID 33 (F): 0.436 -0.239 -1.745 0.279 -1.346 -0.125 RESID 34 (T): 4.715 -0.289 0.066 1.431 -1.434 0.204 RESID 35 (Y): 1.601 -0.265 0.388 -1.764 -2.445 -0.357 RESID 39 (G): -6.553 ----- 1.334 -0.181 ----- -0.025 RESID 40 (G): 1.613 ----- -0.019 -0.532 ----- 0.560 RESID 41 (N): -1.246 -0.316 -1.874 -0.520 -0.545 0.390 RESID 42 (A): -9.560 -0.339 -1.077 -1.635 -0.535 -1.089 RESID 43 (N): 1.914 0.144 -1.506 -3.727 -3.157 -0.265 RESID 44 (R): 0.507 0.405 -1.195 -0.361 1.505 -0.171 RESID 45 (F): 1.684 -0.077 0.275 -1.214 0.367 1.243 RESID 46 (R): 2.433 -0.191 0.989 2.550 0.274 0.373 RESID 47 (T): -8.293 0.538 0.783 -2.086 1.219 -0.114 RESID 48 (I): -0.610 -0.765 1.024 0.955 -1.137 0.103 RESID 49 (D): -0.273 -0.133 -0.775 -1.230 -0.251 -0.064 RESID 50 (E): -1.974 -0.495 -0.641 -0.372 -0.740 -0.121 RESID 51 (C): 0.824 -1.120 -1.225 -2.261 17.258 -0.851 RESID 52 (N): 1.024 -0.295 0.506 -1.105 -0.220 0.048 RESID 53 (R): -1.648 -0.261 -0.300 -0.203 0.825 0.353 RESID 54 (T): -0.358 -0.637 0.350 1.725 -1.642 -0.674 RESID 55 (C): -4.973 0.035 -0.987 -3.969 13.886 -0.204 RESID 56 (V): -3.514 -0.468 1.064 2.186 1.650 -0.636 DATA CS_STAT_INFO N RMS: 4.424 ppm Count: 47 Average Difference: 1.888 +/- 4.044 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 54 Average Difference: 0.152 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 51 Average Difference: 0.274 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 51 Average Difference: 0.243 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 4.994 ppm Count: 48 Average Difference: -1.382 +/- 4.849 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 47 Average Difference: 0.035 +/- 0.589 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.361 -0.344 RESID 2 (P): C 177.920 177.920 177.366 0.554 RESID 2 (P): CA 62.800 62.800 62.267 0.532 RESID 2 (P): CB 32.050 32.050 32.544 -0.494 RESID 3 (R): N 122.340 122.340 122.863 -0.523 RESID 3 (R): HA 3.786 3.786 4.327 -0.541 RESID 3 (R): C 178.950 178.950 178.287 0.663 RESID 3 (R): CA 58.410 58.410 58.120 0.290 RESID 3 (R): CB 29.220 29.220 29.536 -0.316 RESID 3 (R): H 8.550 8.550 8.837 -0.287 RESID 4 (F): N 113.010 113.010 116.364 -3.354 RESID 4 (F): HA 4.300 4.300 4.562 -0.262 RESID 4 (F): C 176.070 176.070 176.604 -0.534 RESID 4 (F): CA 58.220 58.220 58.378 -0.158 RESID 4 (F): CB 37.310 37.310 37.982 -0.672 RESID 4 (F): H 7.150 7.150 7.872 -0.722 RESID 5 (C): N 118.600 118.600 118.229 0.371 RESID 5 (C): HA 4.130 4.130 4.155 -0.025 RESID 5 (C): C 173.450 173.450 174.688 -1.238 RESID 5 (C): CA 57.960 57.960 60.252 -2.292 RESID 5 (C): CB 39.210 39.210 25.708 13.502 RESID 5 (C): H 7.090 7.090 7.266 -0.176 RESID 6 (E): N 110.710 110.710 117.509 -6.799 RESID 6 (E): HA 4.182 4.182 4.376 -0.194 RESID 6 (E): C 176.310 176.310 176.485 -0.175 RESID 6 (E): CA 55.510 55.510 55.754 -0.244 RESID 6 (E): CB 28.160 28.160 29.677 -1.517 RESID 6 (E): H 7.300 7.300 7.473 -0.173 RESID 7 (L): N 119.090 119.090 121.263 -2.173 RESID 7 (L): HA 4.160 4.160 4.329 -0.169 RESID 7 (L): C 176.630 176.630 176.312 0.318 RESID 7 (L): CA 54.510 54.510 54.373 0.136 RESID 7 (L): CB 42.330 42.330 42.729 -0.399 RESID 7 (L): H 7.210 7.210 7.180 0.030 RESID 8 (A): N 124.490 124.490 121.335 3.155 RESID 8 (A): HA 4.250 4.250 4.862 -0.612 RESID 8 (A): C 174.710 174.710 175.778 -1.068 RESID 8 (A): CA 50.210 50.210 48.593 1.617 RESID 8 (A): CB 16.930 16.930 19.606 -2.676 RESID 8 (A): H 8.280 8.280 8.313 -0.033 RESID 9 (P): HA 4.180 4.180 4.752 -0.572 RESID 9 (P): C 176.700 176.700 176.204 0.496 RESID 9 (P): CA 61.490 61.490 62.379 -0.889 RESID 9 (P): CB 30.360 30.360 30.386 -0.026 RESID 10 (S): N 112.100 112.100 117.720 -5.620 RESID 10 (S): HA 4.630 4.630 4.352 0.278 RESID 10 (S): C 174.190 174.190 175.430 -1.240 RESID 10 (S): CA 55.360 55.360 58.196 -2.836 RESID 10 (S): CB 64.550 64.550 63.726 0.824 RESID 10 (S): H 7.450 7.450 7.987 -0.537 RESID 11 (A): N 129.980 129.980 130.809 -0.829 RESID 11 (A): HA 4.496 4.496 4.079 0.417 RESID 11 (A): C 178.510 178.510 178.539 -0.029 RESID 11 (A): CA 54.810 54.810 53.411 1.399 RESID 11 (A): CB 19.910 19.910 18.756 1.154 RESID 11 (A): H 9.210 9.210 8.600 0.610 RESID 12 (G): N 104.410 104.410 105.505 -1.095 RESID 12 (G): C 174.850 174.850 175.597 -0.747 RESID 12 (G): CA 44.450 44.450 45.522 -1.072 RESID 12 (G): H 8.190 8.190 8.093 0.097 RESID 14 (C): HA 4.250 4.250 4.633 -0.383 RESID 14 (C): C 172.410 172.410 173.436 -1.026 RESID 14 (C): CA 59.750 59.750 58.841 0.909 RESID 14 (C): CB 39.130 39.130 30.617 8.512 RESID 15 (F): N 116.000 116.000 124.571 -8.571 RESID 15 (F): HA 4.380 4.380 4.482 -0.102 RESID 15 (F): C 174.300 174.300 174.423 -0.123 RESID 15 (F): CA 56.830 56.830 58.182 -1.352 RESID 15 (F): CB 39.440 39.440 38.674 0.766 RESID 15 (F): H 7.960 7.960 8.636 -0.676 RESID 16 (A): N 125.630 125.630 130.536 -4.906 RESID 16 (A): HA 4.320 4.320 4.574 -0.254 RESID 16 (A): C 174.300 174.300 174.668 -0.368 RESID 16 (A): CA 50.130 50.130 51.525 -1.395 RESID 16 (A): CB 19.180 19.180 21.811 -2.631 RESID 16 (A): H 7.800 7.800 7.892 -0.092 RESID 17 (F): N 116.330 116.330 122.369 -6.039 RESID 17 (F): HA 4.390 4.390 5.279 -0.889 RESID 17 (F): C 175.310 175.310 173.962 1.348 RESID 17 (F): CA 57.160 57.160 54.584 2.576 RESID 17 (F): CB 39.380 39.380 40.984 -1.604 RESID 17 (F): H 7.330 7.330 8.431 -1.101 RESID 18 (V): N 122.890 122.890 125.026 -2.136 RESID 18 (V): HA 4.475 4.475 4.542 -0.067 RESID 18 (V): C 173.590 173.590 173.532 0.058 RESID 18 (V): CA 58.900 58.900 58.509 0.391 RESID 18 (V): CB 33.900 33.900 33.711 0.189 RESID 18 (V): H 8.680 8.680 8.974 -0.294 RESID 19 (P): HA 4.275 4.275 4.615 -0.340 RESID 19 (P): C 176.940 176.940 176.593 0.347 RESID 19 (P): CA 64.060 64.060 62.703 1.357 RESID 19 (P): CB 31.710 31.710 31.409 0.301 RESID 20 (S): N 120.230 120.230 119.310 0.920 RESID 20 (S): HA 4.780 4.780 4.668 0.112 RESID 20 (S): C 170.900 170.900 173.118 -2.218 RESID 20 (S): CA 57.450 57.450 57.286 0.164 RESID 20 (S): CB 67.910 67.910 66.206 1.704 RESID 20 (S): H 8.390 8.390 7.858 0.532 RESID 21 (Y): N 118.220 118.220 118.670 -0.450 RESID 21 (Y): HA 5.600 5.600 5.131 0.469 RESID 21 (Y): C 173.770 173.770 175.123 -1.353 RESID 21 (Y): CA 57.740 57.740 58.254 -0.514 RESID 21 (Y): CB 42.660 42.660 41.990 0.670 RESID 21 (Y): H 9.020 9.020 8.778 0.242 RESID 22 (Y): N 119.260 119.260 124.539 -5.279 RESID 22 (Y): HA 5.110 5.110 4.808 0.302 RESID 22 (Y): C 172.610 172.610 173.908 -1.298 RESID 22 (Y): CA 55.380 55.380 56.013 -0.633 RESID 22 (Y): CB 41.550 41.550 42.862 -1.312 RESID 22 (Y): H 9.410 9.410 9.704 -0.294 RESID 23 (Y): N 123.200 123.200 125.975 -2.775 RESID 23 (Y): HA 4.382 4.382 5.050 -0.668 RESID 23 (Y): C 173.250 173.250 174.243 -0.993 RESID 23 (Y): CA 58.360 58.360 56.532 1.828 RESID 23 (Y): CB 39.570 39.570 41.017 -1.447 RESID 23 (Y): H 10.190 10.190 8.100 2.090 RESID 24 (N): N 126.280 126.280 127.325 -1.045 RESID 24 (N): HA 4.550 4.550 4.886 -0.336 RESID 24 (N): C 174.000 174.000 175.323 -1.323 RESID 24 (N): CA 51.360 51.360 51.167 0.193 RESID 24 (N): CB 40.040 40.040 38.414 1.626 RESID 24 (N): H 7.890 7.890 8.712 -0.822 RESID 25 (Q): N 122.760 122.760 123.577 -0.817 RESID 25 (Q): HA 3.691 3.691 3.584 0.107 RESID 25 (Q): C 175.670 175.670 176.755 -1.085 RESID 25 (Q): CA 57.480 57.480 58.203 -0.723 RESID 25 (Q): CB 28.120 28.120 27.480 0.640 RESID 25 (Q): H 8.440 8.440 8.059 0.381 RESID 26 (Y): N 119.190 119.190 120.005 -0.815 RESID 26 (Y): HA 4.160 4.160 4.245 -0.085 RESID 26 (Y): C 176.520 176.520 177.036 -0.516 RESID 26 (Y): CA 60.170 60.170 59.915 0.255 RESID 26 (Y): CB 36.880 36.880 37.690 -0.810 RESID 26 (Y): H 7.810 7.810 7.459 0.351 RESID 27 (S): N 109.600 109.600 111.698 -2.098 RESID 27 (S): HA 4.330 4.330 4.552 -0.222 RESID 27 (S): C 174.830 174.830 174.041 0.789 RESID 27 (S): CA 57.490 57.490 57.439 0.051 RESID 27 (S): CB 64.640 64.640 63.836 0.804 RESID 27 (S): H 7.350 7.350 7.669 -0.319 RESID 28 (N): N 119.830 119.830 119.113 0.717 RESID 28 (N): HA 4.060 4.060 4.406 -0.346 RESID 28 (N): C 173.040 173.040 174.300 -1.260 RESID 28 (N): CA 53.830 53.830 54.564 -0.734 RESID 28 (N): CB 37.400 37.400 38.080 -0.679 RESID 28 (N): H 7.930 7.930 7.959 -0.029 RESID 29 (T): N 103.070 103.070 110.915 -7.845 RESID 29 (T): HA 4.441 4.441 4.661 -0.220 RESID 29 (T): C 172.980 172.980 172.063 0.917 RESID 29 (T): CA 58.920 58.920 61.307 -2.387 RESID 29 (T): CB 73.260 73.260 70.845 2.415 RESID 29 (T): H 6.990 6.990 7.891 -0.901 RESID 30 (C): N 118.340 118.340 119.334 -0.994 RESID 30 (C): HA 5.462 5.462 5.548 -0.086 RESID 30 (C): C 173.320 173.320 173.413 -0.093 RESID 30 (C): CA 57.750 57.750 57.828 -0.078 RESID 30 (C): CB 50.680 50.680 31.809 18.871 RESID 30 (C): H 8.954 8.954 8.685 0.269 RESID 31 (H): N 118.930 118.930 120.118 -1.188 RESID 31 (H): HA 4.780 4.780 5.082 -0.302 RESID 31 (H): C 172.790 172.790 173.630 -0.840 RESID 31 (H): CA 53.530 53.530 55.904 -2.374 RESID 31 (H): CB 33.040 33.040 33.064 -0.024 RESID 31 (H): H 9.010 9.010 9.572 -0.562 RESID 32 (S): N 117.600 117.600 119.518 -1.918 RESID 32 (S): HA 4.700 4.700 4.236 0.464 RESID 32 (S): C 174.930 174.930 173.846 1.084 RESID 32 (S): CA 57.980 57.980 59.395 -1.415 RESID 32 (S): CB 64.440 64.440 63.366 1.074 RESID 32 (S): H 8.740 8.740 7.999 0.741 RESID 33 (F): N 120.690 120.690 119.458 1.232 RESID 33 (F): HA 4.790 4.790 5.047 -0.257 RESID 33 (F): C 171.810 171.810 173.754 -1.944 RESID 33 (F): CA 56.200 56.200 56.105 0.095 RESID 33 (F): CB 40.230 40.230 41.245 -1.015 RESID 33 (F): H 8.830 8.830 8.974 -0.144 RESID 34 (T): N 116.650 116.650 112.281 4.369 RESID 34 (T): HA 3.965 3.965 4.521 -0.556 RESID 34 (T): C 172.600 172.600 172.433 0.167 RESID 34 (T): CA 61.980 61.980 60.887 1.093 RESID 34 (T): CB 68.530 68.530 69.803 -1.273 RESID 34 (T): H 8.400 8.400 8.244 0.156 RESID 35 (Y): N 127.790 127.790 125.289 2.501 RESID 35 (Y): HA 4.500 4.500 4.664 -0.164 RESID 35 (Y): C 174.200 174.200 173.479 0.721 RESID 35 (Y): CA 55.130 55.130 56.736 -1.606 RESID 35 (Y): CB 39.650 39.650 41.612 -1.962 RESID 35 (Y): H 8.010 8.010 8.113 -0.103 RESID 39 (G): N 103.730 103.730 105.853 -2.123 RESID 39 (G): C 175.700 175.700 175.691 0.009 RESID 39 (G): CA 45.370 45.370 44.701 0.669 RESID 39 (G): H 8.500 8.500 7.455 1.045 RESID 40 (G): N 110.170 110.170 108.950 1.220 RESID 40 (G): C 173.140 173.140 174.292 -1.152 RESID 40 (G): CA 44.320 44.320 45.674 -1.354 RESID 40 (G): H 8.670 8.670 8.481 0.189 RESID 41 (N): N 116.960 116.960 116.682 0.278 RESID 41 (N): HA 4.560 4.560 4.894 -0.334 RESID 41 (N): C 173.670 173.670 175.215 -1.545 RESID 41 (N): CA 51.850 51.850 52.321 -0.471 RESID 41 (N): CB 40.230 40.230 40.920 -0.691 RESID 41 (N): H 8.790 8.790 7.963 0.827 RESID 42 (A): N 113.290 113.290 123.016 -9.726 RESID 42 (A): HA 3.720 3.720 4.109 -0.389 RESID 42 (A): C 177.220 177.220 178.137 -0.917 RESID 42 (A): CA 52.810 52.810 54.295 -1.485 RESID 42 (A): CB 17.980 17.980 18.523 -0.543 RESID 42 (A): H 7.590 7.590 8.691 -1.101 RESID 43 (N): N 117.710 117.710 115.457 2.253 RESID 43 (N): HA 4.700 4.700 4.613 0.087 RESID 43 (N): C 173.660 173.660 175.009 -1.349 RESID 43 (N): CA 50.630 50.630 54.082 -3.452 RESID 43 (N): CB 34.840 34.840 38.272 -3.432 RESID 43 (N): H 7.900 7.900 8.133 -0.233 RESID 44 (R): N 120.690 120.690 120.714 -0.024 RESID 44 (R): HA 4.692 4.692 4.483 0.209 RESID 44 (R): C 173.530 173.530 175.176 -1.646 RESID 44 (R): CA 56.660 56.660 56.378 0.282 RESID 44 (R): CB 31.450 31.450 29.118 2.332 RESID 44 (R): H 6.860 6.860 7.136 -0.276 RESID 45 (F): N 123.690 123.690 123.951 -0.261 RESID 45 (F): HA 4.810 4.810 4.859 -0.049 RESID 45 (F): C 175.420 175.420 175.688 -0.268 RESID 45 (F): CA 55.670 55.670 56.921 -1.251 RESID 45 (F): CB 43.790 43.790 43.204 0.586 RESID 45 (F): H 9.340 9.340 9.167 0.173 RESID 46 (R): N 120.920 120.920 119.191 1.729 RESID 46 (R): HA 4.397 4.397 4.570 -0.173 RESID 46 (R): C 176.560 176.560 175.821 0.739 RESID 46 (R): CA 58.210 58.210 56.428 1.782 RESID 46 (R): CB 30.900 30.900 30.371 0.529 RESID 46 (R): H 9.080 9.080 8.736 0.344 RESID 47 (T): N 102.800 102.800 112.472 -9.672 RESID 47 (T): HA 4.660 4.660 4.444 0.216 RESID 47 (T): C 174.110 174.110 172.738 1.372 RESID 47 (T): CA 58.170 58.170 61.070 -2.900 RESID 47 (T): CB 72.380 72.380 70.751 1.629 RESID 47 (T): H 7.230 7.230 7.694 -0.464 RESID 48 (I): N 123.200 123.200 125.727 -2.527 RESID 48 (I): HA 2.901 2.901 3.644 -0.743 RESID 48 (I): C 176.420 176.420 175.705 0.715 RESID 48 (I): CA 64.000 64.000 62.793 1.207 RESID 48 (I): CB 37.060 37.060 37.910 -0.850 RESID 48 (I): H 8.110 8.110 8.003 0.107 RESID 49 (D): N 119.560 119.560 119.503 0.057 RESID 49 (D): HA 4.130 4.130 4.319 -0.189 RESID 49 (D): C 177.740 177.740 178.290 -0.550 RESID 49 (D): CA 56.690 56.690 57.564 -0.874 RESID 49 (D): CB 39.970 39.970 40.177 -0.207 RESID 49 (D): H 7.700 7.700 7.669 0.031 RESID 50 (E): N 117.720 117.720 119.076 -1.356 RESID 50 (E): HA 3.710 3.710 4.412 -0.702 RESID 50 (E): C 177.550 177.550 178.617 -1.067 RESID 50 (E): CA 58.550 58.550 58.229 0.321 RESID 50 (E): CB 29.190 29.190 30.055 -0.865 RESID 50 (E): H 7.410 7.410 7.732 -0.322 RESID 51 (C): N 120.260 120.260 117.560 2.700 RESID 51 (C): HA 1.650 1.650 2.856 -1.206 RESID 51 (C): C 175.070 175.070 176.307 -1.237 RESID 51 (C): CA 59.120 59.120 60.097 -0.977 RESID 51 (C): CB 43.000 43.000 26.026 16.974 RESID 51 (C): H 6.760 6.760 7.705 -0.945 RESID 52 (N): N 120.160 120.160 120.831 -0.671 RESID 52 (N): HA 4.090 4.090 4.372 -0.282 RESID 52 (N): C 177.820 177.820 177.549 0.271 RESID 52 (N): CA 55.060 55.060 55.895 -0.834 RESID 52 (N): CB 37.500 37.500 38.193 -0.693 RESID 52 (N): H 8.650 8.650 8.493 0.157 RESID 53 (R): N 117.000 117.000 118.211 -1.211 RESID 53 (R): HA 3.770 3.770 4.049 -0.279 RESID 53 (R): C 177.360 177.360 177.522 -0.162 RESID 53 (R): CA 58.490 58.490 58.630 -0.140 RESID 53 (R): CB 30.180 30.180 29.324 0.856 RESID 53 (R): H 7.900 7.900 7.570 0.330 RESID 54 (T): N 112.080 112.080 112.352 -0.272 RESID 54 (T): HA 3.838 3.838 4.480 -0.642 RESID 54 (T): C 174.990 174.990 174.492 0.498 RESID 54 (T): CA 65.740 65.740 63.547 2.193 RESID 54 (T): CB 68.870 68.870 70.425 -1.555 RESID 54 (T): H 7.260 7.260 7.663 -0.403 RESID 55 (C): N 112.540 112.540 116.983 -4.443 RESID 55 (C): HA 4.400 4.400 4.380 0.020 RESID 55 (C): C 172.940 172.940 173.848 -0.908 RESID 55 (C): CA 54.230 54.230 58.498 -4.268 RESID 55 (C): CB 42.930 42.930 29.197 13.733 RESID 55 (C): H 7.590 7.590 7.729 -0.139 RESID 56 (V): N 119.720 119.720 123.913 -4.193 RESID 56 (V): HA 3.631 3.631 3.999 -0.368 RESID 56 (V): C 176.710 176.710 175.653 1.057 RESID 56 (V): CA 64.540 64.540 63.349 1.191 RESID 56 (V): CB 30.970 30.970 29.780 1.190 RESID 56 (V): H 7.280 7.280 7.885 -0.605 N HA C CA CB H RESID 3 (R): -0.523 -0.541 0.663 0.290 -0.316 -0.287 RESID 4 (F): -3.354 -0.262 -0.534 -0.158 -0.672 -0.722 RESID 5 (C): 0.371 -0.025 -1.238 -2.292 13.502 -0.176 RESID 6 (E): -6.799 -0.194 -0.175 -0.244 -1.517 -0.173 RESID 7 (L): -2.173 -0.169 0.318 0.136 -0.399 0.030 RESID 8 (A): 3.155 -0.612 -1.068 1.617 -2.676 -0.033 RESID 9 (P): ----- -0.572 0.496 -0.889 -0.026 ----- RESID 10 (S): -5.620 0.278 -1.240 -2.836 0.824 -0.537 RESID 11 (A): -0.829 0.417 -0.029 1.399 1.154 0.610 RESID 12 (G): -1.095 ----- -0.747 -1.072 ----- 0.097 RESID 14 (C): ----- -0.383 -1.026 0.909 8.512 ----- RESID 15 (F): -8.571 -0.102 -0.123 -1.352 0.766 -0.676 RESID 16 (A): -4.906 -0.254 -0.368 -1.395 -2.631 -0.092 RESID 17 (F): -6.039 -0.889 1.348 2.576 -1.604 -1.101 RESID 18 (V): -2.136 -0.067 0.058 0.391 0.189 -0.294 RESID 19 (P): ----- -0.340 0.347 1.357 0.301 ----- RESID 20 (S): 0.920 0.112 -2.218 0.164 1.704 0.532 RESID 21 (Y): -0.450 0.469 -1.353 -0.514 0.670 0.242 RESID 22 (Y): -5.279 0.302 -1.298 -0.633 -1.312 -0.294 RESID 23 (Y): -2.775 -0.668 -0.993 1.828 -1.447 2.090 RESID 24 (N): -1.045 -0.336 -1.323 0.193 1.626 -0.822 RESID 25 (Q): -0.817 0.107 -1.085 -0.723 0.640 0.381 RESID 26 (Y): -0.815 -0.085 -0.516 0.255 -0.810 0.351 RESID 27 (S): -2.098 -0.222 0.789 0.051 0.804 -0.319 RESID 28 (N): 0.717 -0.346 -1.260 -0.734 -0.679 -0.029 RESID 29 (T): -7.845 -0.220 0.917 -2.387 2.415 -0.901 RESID 30 (C): -0.994 -0.086 -0.093 -0.078 18.871 0.269 RESID 31 (H): -1.188 -0.302 -0.840 -2.374 -0.024 -0.562 RESID 32 (S): -1.918 0.464 1.084 -1.415 1.074 0.741 RESID 33 (F): 1.232 -0.257 -1.944 0.095 -1.015 -0.144 RESID 34 (T): 4.369 -0.556 0.167 1.093 -1.273 0.156 RESID 35 (Y): 2.501 -0.164 0.721 -1.606 -1.962 -0.103 RESID 39 (G): -2.123 ----- 0.009 0.669 ----- 1.045 RESID 40 (G): 1.220 ----- -1.152 -1.354 ----- 0.189 RESID 41 (N): 0.278 -0.334 -1.545 -0.471 -0.691 0.827 RESID 42 (A): -9.726 -0.389 -0.917 -1.485 -0.543 -1.101 RESID 43 (N): 2.253 0.087 -1.349 -3.452 -3.432 -0.233 RESID 44 (R): -0.024 0.209 -1.646 0.282 2.332 -0.276 RESID 45 (F): -0.261 -0.049 -0.268 -1.251 0.586 0.173 RESID 46 (R): 1.729 -0.173 0.739 1.782 0.529 0.344 RESID 47 (T): -9.672 0.216 1.372 -2.900 1.629 -0.464 RESID 48 (I): -2.527 -0.743 0.715 1.207 -0.850 0.107 RESID 49 (D): 0.057 -0.189 -0.550 -0.874 -0.207 0.031 RESID 50 (E): -1.356 -0.702 -1.067 0.321 -0.865 -0.322 RESID 51 (C): 2.700 -1.206 -1.237 -0.977 16.974 -0.945 RESID 52 (N): -0.671 -0.282 0.271 -0.834 -0.693 0.157 RESID 53 (R): -1.211 -0.279 -0.162 -0.140 0.856 0.330 RESID 54 (T): -0.272 -0.642 0.498 2.193 -1.555 -0.403 RESID 55 (C): -4.443 0.020 -0.908 -4.268 13.733 -0.139 RESID 56 (V): -4.193 -0.368 1.057 1.191 1.190 -0.605 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 47 Average Difference: 1.750 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 54 Average Difference: 0.187 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 51 Average Difference: 0.356 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.496 ppm Count: 51 Average Difference: 0.356 +/- 1.467 ppm DATA CS_STAT_INFO CB RMS: 4.923 ppm Count: 48 Average Difference: -1.316 +/- 4.794 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 47 Average Difference: 0.065 +/- 0.585 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.452 -0.435 RESID 2 (P): C 177.920 177.920 177.788 0.132 RESID 2 (P): CA 62.800 62.800 62.526 0.274 RESID 2 (P): CB 32.050 32.050 32.459 -0.409 RESID 3 (R): N 122.340 122.340 122.151 0.189 RESID 3 (R): HA 3.786 3.786 3.989 -0.203 RESID 3 (R): C 178.950 178.950 177.991 0.959 RESID 3 (R): CA 58.410 58.410 58.086 0.324 RESID 3 (R): CB 29.220 29.220 29.442 -0.222 RESID 3 (R): H 8.550 8.550 8.675 -0.125 RESID 4 (F): N 113.010 113.010 118.122 -5.112 RESID 4 (F): HA 4.300 4.300 4.528 -0.228 RESID 4 (F): C 176.070 176.070 175.405 0.665 RESID 4 (F): CA 58.220 58.220 58.436 -0.216 RESID 4 (F): CB 37.310 37.310 38.240 -0.930 RESID 4 (F): H 7.150 7.150 7.839 -0.689 RESID 5 (C): N 118.600 118.600 113.565 5.035 RESID 5 (C): HA 4.130 4.130 4.542 -0.412 RESID 5 (C): C 173.450 173.450 175.079 -1.629 RESID 5 (C): CA 57.960 57.960 57.146 0.814 RESID 5 (C): CB 39.210 39.210 26.480 12.730 RESID 5 (C): H 7.090 7.090 7.393 -0.303 RESID 6 (E): N 110.710 110.710 119.509 -8.799 RESID 6 (E): HA 4.182 4.182 4.508 -0.326 RESID 6 (E): C 176.310 176.310 176.303 0.007 RESID 6 (E): CA 55.510 55.510 55.038 0.472 RESID 6 (E): CB 28.160 28.160 29.466 -1.306 RESID 6 (E): H 7.300 7.300 7.530 -0.230 RESID 7 (L): N 119.090 119.090 121.037 -1.947 RESID 7 (L): HA 4.160 4.160 4.371 -0.211 RESID 7 (L): C 176.630 176.630 176.177 0.453 RESID 7 (L): CA 54.510 54.510 53.965 0.545 RESID 7 (L): CB 42.330 42.330 42.463 -0.133 RESID 7 (L): H 7.210 7.210 7.377 -0.167 RESID 8 (A): N 124.490 124.490 121.812 2.678 RESID 8 (A): HA 4.250 4.250 4.649 -0.399 RESID 8 (A): C 174.710 174.710 175.596 -0.886 RESID 8 (A): CA 50.210 50.210 48.797 1.413 RESID 8 (A): CB 16.930 16.930 19.625 -2.695 RESID 8 (A): H 8.280 8.280 8.256 0.024 RESID 9 (P): HA 4.180 4.180 4.635 -0.455 RESID 9 (P): C 176.700 176.700 176.902 -0.202 RESID 9 (P): CA 61.490 61.490 62.862 -1.372 RESID 9 (P): CB 30.360 30.360 31.580 -1.220 RESID 10 (S): N 112.100 112.100 122.578 -10.478 RESID 10 (S): HA 4.630 4.630 4.356 0.274 RESID 10 (S): C 174.190 174.190 175.166 -0.976 RESID 10 (S): CA 55.360 55.360 57.017 -1.657 RESID 10 (S): CB 64.550 64.550 61.992 2.558 RESID 10 (S): H 7.450 7.450 8.418 -0.968 RESID 11 (A): N 129.980 129.980 123.854 6.126 RESID 11 (A): HA 4.496 4.496 3.827 0.669 RESID 11 (A): C 178.510 178.510 178.477 0.033 RESID 11 (A): CA 54.810 54.810 54.581 0.230 RESID 11 (A): CB 19.910 19.910 18.536 1.374 RESID 11 (A): H 9.210 9.210 7.997 1.213 RESID 12 (G): N 104.410 104.410 104.831 -0.421 RESID 12 (G): C 174.850 174.850 176.065 -1.215 RESID 12 (G): CA 44.450 44.450 45.944 -1.494 RESID 12 (G): H 8.190 8.190 8.475 -0.285 RESID 14 (C): HA 4.250 4.250 4.713 -0.463 RESID 14 (C): C 172.410 172.410 173.724 -1.314 RESID 14 (C): CA 59.750 59.750 57.337 2.413 RESID 14 (C): CB 39.130 39.130 30.645 8.485 RESID 15 (F): N 116.000 116.000 124.222 -8.222 RESID 15 (F): HA 4.380 4.380 4.589 -0.209 RESID 15 (F): C 174.300 174.300 174.678 -0.378 RESID 15 (F): CA 56.830 56.830 58.661 -1.831 RESID 15 (F): CB 39.440 39.440 38.866 0.574 RESID 15 (F): H 7.960 7.960 8.784 -0.824 RESID 16 (A): N 125.630 125.630 130.563 -4.933 RESID 16 (A): HA 4.320 4.320 4.383 -0.063 RESID 16 (A): C 174.300 174.300 175.218 -0.918 RESID 16 (A): CA 50.130 50.130 51.504 -1.373 RESID 16 (A): CB 19.180 19.180 21.706 -2.526 RESID 16 (A): H 7.800 7.800 7.957 -0.157 RESID 17 (F): N 116.330 116.330 122.687 -6.357 RESID 17 (F): HA 4.390 4.390 4.661 -0.271 RESID 17 (F): C 175.310 175.310 174.084 1.226 RESID 17 (F): CA 57.160 57.160 57.080 0.080 RESID 17 (F): CB 39.380 39.380 41.147 -1.767 RESID 17 (F): H 7.330 7.330 8.347 -1.017 RESID 18 (V): N 122.890 122.890 124.423 -1.533 RESID 18 (V): HA 4.475 4.475 4.426 0.049 RESID 18 (V): C 173.590 173.590 173.321 0.269 RESID 18 (V): CA 58.900 58.900 58.179 0.721 RESID 18 (V): CB 33.900 33.900 33.710 0.190 RESID 18 (V): H 8.680 8.680 8.126 0.554 RESID 19 (P): HA 4.275 4.275 4.345 -0.070 RESID 19 (P): C 176.940 176.940 176.327 0.613 RESID 19 (P): CA 64.060 64.060 62.663 1.397 RESID 19 (P): CB 31.710 31.710 31.410 0.300 RESID 20 (S): N 120.230 120.230 118.341 1.889 RESID 20 (S): HA 4.780 4.780 4.683 0.097 RESID 20 (S): C 170.900 170.900 172.710 -1.810 RESID 20 (S): CA 57.450 57.450 57.066 0.385 RESID 20 (S): CB 67.910 67.910 66.403 1.508 RESID 20 (S): H 8.390 8.390 7.818 0.572 RESID 21 (Y): N 118.220 118.220 118.973 -0.753 RESID 21 (Y): HA 5.600 5.600 5.062 0.538 RESID 21 (Y): C 173.770 173.770 175.449 -1.679 RESID 21 (Y): CA 57.740 57.740 58.094 -0.354 RESID 21 (Y): CB 42.660 42.660 41.597 1.063 RESID 21 (Y): H 9.020 9.020 8.711 0.309 RESID 22 (Y): N 119.260 119.260 125.289 -6.029 RESID 22 (Y): HA 5.110 5.110 4.926 0.184 RESID 22 (Y): C 172.610 172.610 174.263 -1.653 RESID 22 (Y): CA 55.380 55.380 56.761 -1.381 RESID 22 (Y): CB 41.550 41.550 42.572 -1.022 RESID 22 (Y): H 9.410 9.410 9.599 -0.189 RESID 23 (Y): N 123.200 123.200 126.326 -3.126 RESID 23 (Y): HA 4.382 4.382 4.774 -0.392 RESID 23 (Y): C 173.250 173.250 173.873 -0.623 RESID 23 (Y): CA 58.360 58.360 57.035 1.325 RESID 23 (Y): CB 39.570 39.570 41.093 -1.523 RESID 23 (Y): H 10.190 10.190 8.530 1.660 RESID 24 (N): N 126.280 126.280 126.518 -0.238 RESID 24 (N): HA 4.550 4.550 4.986 -0.436 RESID 24 (N): C 174.000 174.000 175.411 -1.411 RESID 24 (N): CA 51.360 51.360 51.819 -0.459 RESID 24 (N): CB 40.040 40.040 38.928 1.111 RESID 24 (N): H 7.890 7.890 8.701 -0.811 RESID 25 (Q): N 122.760 122.760 122.506 0.254 RESID 25 (Q): HA 3.691 3.691 3.806 -0.115 RESID 25 (Q): C 175.670 175.670 177.090 -1.420 RESID 25 (Q): CA 57.480 57.480 58.430 -0.950 RESID 25 (Q): CB 28.120 28.120 27.866 0.254 RESID 25 (Q): H 8.440 8.440 8.182 0.258 RESID 26 (Y): N 119.190 119.190 119.578 -0.388 RESID 26 (Y): HA 4.160 4.160 4.229 -0.069 RESID 26 (Y): C 176.520 176.520 176.783 -0.263 RESID 26 (Y): CA 60.170 60.170 60.130 0.040 RESID 26 (Y): CB 36.880 36.880 38.066 -1.186 RESID 26 (Y): H 7.810 7.810 8.057 -0.247 RESID 27 (S): N 109.600 109.600 111.945 -2.345 RESID 27 (S): HA 4.330 4.330 4.601 -0.271 RESID 27 (S): C 174.830 174.830 173.413 1.417 RESID 27 (S): CA 57.490 57.490 57.329 0.161 RESID 27 (S): CB 64.640 64.640 63.824 0.816 RESID 27 (S): H 7.350 7.350 7.657 -0.307 RESID 28 (N): N 119.830 119.830 118.889 0.941 RESID 28 (N): HA 4.060 4.060 4.393 -0.333 RESID 28 (N): C 173.040 173.040 174.246 -1.206 RESID 28 (N): CA 53.830 53.830 54.806 -0.976 RESID 28 (N): CB 37.400 37.400 38.183 -0.783 RESID 28 (N): H 7.930 7.930 8.045 -0.115 RESID 29 (T): N 103.070 103.070 111.458 -8.388 RESID 29 (T): HA 4.441 4.441 4.687 -0.246 RESID 29 (T): C 172.980 172.980 172.159 0.821 RESID 29 (T): CA 58.920 58.920 61.646 -2.726 RESID 29 (T): CB 73.260 73.260 71.424 1.836 RESID 29 (T): H 6.990 6.990 7.753 -0.763 RESID 30 (C): N 118.340 118.340 119.195 -0.855 RESID 30 (C): HA 5.462 5.462 5.402 0.060 RESID 30 (C): C 173.320 173.320 173.416 -0.096 RESID 30 (C): CA 57.750 57.750 57.836 -0.086 RESID 30 (C): CB 50.680 50.680 32.018 18.662 RESID 30 (C): H 8.954 8.954 8.646 0.308 RESID 31 (H): N 118.930 118.930 119.288 -0.358 RESID 31 (H): HA 4.780 4.780 5.003 -0.223 RESID 31 (H): C 172.790 172.790 173.416 -0.626 RESID 31 (H): CA 53.530 53.530 55.575 -2.045 RESID 31 (H): CB 33.040 33.040 33.252 -0.212 RESID 31 (H): H 9.010 9.010 9.590 -0.580 RESID 32 (S): N 117.600 117.600 121.096 -3.496 RESID 32 (S): HA 4.700 4.700 4.136 0.564 RESID 32 (S): C 174.930 174.930 173.754 1.176 RESID 32 (S): CA 57.980 57.980 58.498 -0.518 RESID 32 (S): CB 64.440 64.440 62.788 1.652 RESID 32 (S): H 8.740 8.740 8.206 0.534 RESID 33 (F): N 120.690 120.690 120.737 -0.047 RESID 33 (F): HA 4.790 4.790 5.012 -0.222 RESID 33 (F): C 171.810 171.810 173.456 -1.646 RESID 33 (F): CA 56.200 56.200 55.854 0.346 RESID 33 (F): CB 40.230 40.230 41.623 -1.393 RESID 33 (F): H 8.830 8.830 8.768 0.062 RESID 34 (T): N 116.650 116.650 112.030 4.620 RESID 34 (T): HA 3.965 3.965 4.278 -0.313 RESID 34 (T): C 172.600 172.600 172.558 0.042 RESID 34 (T): CA 61.980 61.980 60.727 1.253 RESID 34 (T): CB 68.530 68.530 69.209 -0.679 RESID 34 (T): H 8.400 8.400 8.282 0.118 RESID 35 (Y): N 127.790 127.790 126.285 1.505 RESID 35 (Y): HA 4.500 4.500 4.716 -0.216 RESID 35 (Y): C 174.200 174.200 173.724 0.476 RESID 35 (Y): CA 55.130 55.130 56.498 -1.368 RESID 35 (Y): CB 39.650 39.650 42.425 -2.775 RESID 35 (Y): H 8.010 8.010 7.831 0.179 RESID 39 (G): N 103.730 103.730 112.586 -8.856 RESID 39 (G): C 175.700 175.700 173.261 2.439 RESID 39 (G): CA 45.370 45.370 44.629 0.741 RESID 39 (G): H 8.500 8.500 8.323 0.177 RESID 40 (G): N 110.170 110.170 107.330 2.840 RESID 40 (G): C 173.140 173.140 173.308 -0.168 RESID 40 (G): CA 44.320 44.320 44.748 -0.428 RESID 40 (G): H 8.670 8.670 7.800 0.870 RESID 41 (N): N 116.960 116.960 117.527 -0.567 RESID 41 (N): HA 4.560 4.560 5.040 -0.480 RESID 41 (N): C 173.670 173.670 175.881 -2.211 RESID 41 (N): CA 51.850 51.850 52.085 -0.235 RESID 41 (N): CB 40.230 40.230 41.081 -0.851 RESID 41 (N): H 8.790 8.790 8.829 -0.039 RESID 42 (A): N 113.290 113.290 122.505 -9.215 RESID 42 (A): HA 3.720 3.720 4.038 -0.318 RESID 42 (A): C 177.220 177.220 177.153 0.067 RESID 42 (A): CA 52.810 52.810 54.303 -1.494 RESID 42 (A): CB 17.980 17.980 18.628 -0.648 RESID 42 (A): H 7.590 7.590 8.698 -1.108 RESID 43 (N): N 117.710 117.710 112.934 4.776 RESID 43 (N): HA 4.700 4.700 4.510 0.190 RESID 43 (N): C 173.660 173.660 175.014 -1.354 RESID 43 (N): CA 50.630 50.630 53.828 -3.198 RESID 43 (N): CB 34.840 34.840 37.755 -2.915 RESID 43 (N): H 7.900 7.900 7.970 -0.070 RESID 44 (R): N 120.690 120.690 121.033 -0.343 RESID 44 (R): HA 4.692 4.692 4.432 0.260 RESID 44 (R): C 173.530 173.530 174.449 -0.919 RESID 44 (R): CA 56.660 56.660 56.359 0.300 RESID 44 (R): CB 31.450 31.450 29.539 1.911 RESID 44 (R): H 6.860 6.860 7.047 -0.187 RESID 45 (F): N 123.690 123.690 123.019 0.671 RESID 45 (F): HA 4.810 4.810 4.883 -0.073 RESID 45 (F): C 175.420 175.420 175.564 -0.144 RESID 45 (F): CA 55.670 55.670 56.611 -0.941 RESID 45 (F): CB 43.790 43.790 42.837 0.954 RESID 45 (F): H 9.340 9.340 8.759 0.581 RESID 46 (R): N 120.920 120.920 117.618 3.302 RESID 46 (R): HA 4.397 4.397 4.505 -0.108 RESID 46 (R): C 176.560 176.560 176.174 0.386 RESID 46 (R): CA 58.210 58.210 55.779 2.430 RESID 46 (R): CB 30.900 30.900 30.563 0.337 RESID 46 (R): H 9.080 9.080 8.881 0.199 RESID 47 (T): N 102.800 102.800 111.985 -9.185 RESID 47 (T): HA 4.660 4.660 4.188 0.472 RESID 47 (T): C 174.110 174.110 173.664 0.446 RESID 47 (T): CA 58.170 58.170 60.355 -2.185 RESID 47 (T): CB 72.380 72.380 70.491 1.889 RESID 47 (T): H 7.230 7.230 7.508 -0.278 RESID 48 (I): N 123.200 123.200 124.274 -1.074 RESID 48 (I): HA 2.901 2.901 3.767 -0.866 RESID 48 (I): C 176.420 176.420 176.031 0.389 RESID 48 (I): CA 64.000 64.000 62.306 1.694 RESID 48 (I): CB 37.060 37.060 38.126 -1.066 RESID 48 (I): H 8.110 8.110 8.118 -0.008 RESID 49 (D): N 119.560 119.560 119.002 0.558 RESID 49 (D): HA 4.130 4.130 4.287 -0.157 RESID 49 (D): C 177.740 177.740 178.195 -0.455 RESID 49 (D): CA 56.690 56.690 57.300 -0.611 RESID 49 (D): CB 39.970 39.970 40.045 -0.075 RESID 49 (D): H 7.700 7.700 7.798 -0.098 RESID 50 (E): N 117.720 117.720 120.070 -2.350 RESID 50 (E): HA 3.710 3.710 4.260 -0.550 RESID 50 (E): C 177.550 177.550 178.412 -0.862 RESID 50 (E): CA 58.550 58.550 58.194 0.356 RESID 50 (E): CB 29.190 29.190 29.890 -0.700 RESID 50 (E): H 7.410 7.410 7.585 -0.175 RESID 51 (C): N 120.260 120.260 117.093 3.167 RESID 51 (C): HA 1.650 1.650 2.946 -1.296 RESID 51 (C): C 175.070 175.070 176.486 -1.416 RESID 51 (C): CA 59.120 59.120 60.653 -1.533 RESID 51 (C): CB 43.000 43.000 25.927 17.073 RESID 51 (C): H 6.760 6.760 7.740 -0.980 RESID 52 (N): N 120.160 120.160 120.478 -0.318 RESID 52 (N): HA 4.090 4.090 4.412 -0.322 RESID 52 (N): C 177.820 177.820 177.502 0.318 RESID 52 (N): CA 55.060 55.060 55.922 -0.862 RESID 52 (N): CB 37.500 37.500 38.345 -0.845 RESID 52 (N): H 8.650 8.650 8.457 0.193 RESID 53 (R): N 117.000 117.000 118.818 -1.818 RESID 53 (R): HA 3.770 3.770 4.021 -0.251 RESID 53 (R): C 177.360 177.360 177.681 -0.321 RESID 53 (R): CA 58.490 58.490 58.732 -0.242 RESID 53 (R): CB 30.180 30.180 29.299 0.881 RESID 53 (R): H 7.900 7.900 7.490 0.410 RESID 54 (T): N 112.080 112.080 112.036 0.044 RESID 54 (T): HA 3.838 3.838 4.346 -0.508 RESID 54 (T): C 174.990 174.990 174.146 0.844 RESID 54 (T): CA 65.740 65.740 63.783 1.957 RESID 54 (T): CB 68.870 68.870 69.832 -0.962 RESID 54 (T): H 7.260 7.260 7.873 -0.613 RESID 55 (C): N 112.540 112.540 117.006 -4.466 RESID 55 (C): HA 4.400 4.400 4.397 0.003 RESID 55 (C): C 172.940 172.940 174.192 -1.252 RESID 55 (C): CA 54.230 54.230 58.370 -4.140 RESID 55 (C): CB 42.930 42.930 29.588 13.342 RESID 55 (C): H 7.590 7.590 7.364 0.226 RESID 56 (V): N 119.720 119.720 123.557 -3.837 RESID 56 (V): HA 3.631 3.631 4.090 -0.459 RESID 56 (V): C 176.710 176.710 175.822 0.888 RESID 56 (V): CA 64.540 64.540 63.227 1.313 RESID 56 (V): CB 30.970 30.970 30.683 0.287 RESID 56 (V): H 7.280 7.280 7.990 -0.710 N HA C CA CB H RESID 3 (R): 0.189 -0.203 0.959 0.324 -0.222 -0.125 RESID 4 (F): -5.112 -0.228 0.665 -0.216 -0.930 -0.689 RESID 5 (C): 5.035 -0.412 -1.629 0.814 12.730 -0.303 RESID 6 (E): -8.799 -0.326 0.007 0.472 -1.306 -0.230 RESID 7 (L): -1.947 -0.211 0.453 0.545 -0.133 -0.167 RESID 8 (A): 2.678 -0.399 -0.886 1.413 -2.695 0.024 RESID 9 (P): ----- -0.455 -0.202 -1.372 -1.220 ----- RESID 10 (S): -10.478 0.274 -0.976 -1.657 2.558 -0.968 RESID 11 (A): 6.126 0.669 0.033 0.230 1.374 1.213 RESID 12 (G): -0.421 ----- -1.215 -1.494 ----- -0.285 RESID 14 (C): ----- -0.463 -1.314 2.413 8.485 ----- RESID 15 (F): -8.222 -0.209 -0.378 -1.831 0.574 -0.824 RESID 16 (A): -4.933 -0.063 -0.918 -1.373 -2.526 -0.157 RESID 17 (F): -6.357 -0.271 1.226 0.080 -1.767 -1.017 RESID 18 (V): -1.533 0.049 0.269 0.721 0.190 0.554 RESID 19 (P): ----- -0.070 0.613 1.397 0.300 ----- RESID 20 (S): 1.889 0.097 -1.810 0.385 1.508 0.572 RESID 21 (Y): -0.753 0.538 -1.679 -0.354 1.063 0.309 RESID 22 (Y): -6.029 0.184 -1.653 -1.381 -1.022 -0.189 RESID 23 (Y): -3.126 -0.392 -0.623 1.325 -1.523 1.660 RESID 24 (N): -0.238 -0.436 -1.411 -0.459 1.111 -0.811 RESID 25 (Q): 0.254 -0.115 -1.420 -0.950 0.254 0.258 RESID 26 (Y): -0.388 -0.069 -0.263 0.040 -1.186 -0.247 RESID 27 (S): -2.345 -0.271 1.417 0.161 0.816 -0.307 RESID 28 (N): 0.941 -0.333 -1.206 -0.976 -0.783 -0.115 RESID 29 (T): -8.388 -0.246 0.821 -2.726 1.836 -0.763 RESID 30 (C): -0.855 0.060 -0.096 -0.086 18.662 0.308 RESID 31 (H): -0.358 -0.223 -0.626 -2.045 -0.212 -0.580 RESID 32 (S): -3.496 0.564 1.176 -0.518 1.652 0.534 RESID 33 (F): -0.047 -0.222 -1.646 0.346 -1.393 0.062 RESID 34 (T): 4.620 -0.313 0.042 1.253 -0.679 0.118 RESID 35 (Y): 1.505 -0.216 0.476 -1.368 -2.775 0.179 RESID 39 (G): -8.856 ----- 2.439 0.741 ----- 0.177 RESID 40 (G): 2.840 ----- -0.168 -0.428 ----- 0.870 RESID 41 (N): -0.567 -0.480 -2.211 -0.235 -0.851 -0.039 RESID 42 (A): -9.215 -0.318 0.067 -1.494 -0.648 -1.108 RESID 43 (N): 4.776 0.190 -1.354 -3.198 -2.915 -0.070 RESID 44 (R): -0.343 0.260 -0.919 0.300 1.911 -0.187 RESID 45 (F): 0.671 -0.073 -0.144 -0.941 0.954 0.581 RESID 46 (R): 3.302 -0.108 0.386 2.430 0.337 0.199 RESID 47 (T): -9.185 0.472 0.446 -2.185 1.889 -0.278 RESID 48 (I): -1.074 -0.866 0.389 1.694 -1.066 -0.008 RESID 49 (D): 0.558 -0.157 -0.455 -0.611 -0.075 -0.098 RESID 50 (E): -2.350 -0.550 -0.862 0.356 -0.700 -0.175 RESID 51 (C): 3.167 -1.296 -1.416 -1.533 17.073 -0.980 RESID 52 (N): -0.318 -0.322 0.318 -0.862 -0.845 0.193 RESID 53 (R): -1.818 -0.251 -0.321 -0.242 0.881 0.410 RESID 54 (T): 0.044 -0.508 0.844 1.957 -0.962 -0.613 RESID 55 (C): -4.466 0.003 -1.252 -4.140 13.342 0.226 RESID 56 (V): -3.837 -0.459 0.888 1.313 0.287 -0.710 DATA CS_STAT_INFO N RMS: 4.452 ppm Count: 47 Average Difference: 1.644 +/- 4.182 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 54 Average Difference: 0.142 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 51 Average Difference: 0.294 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 51 Average Difference: 0.268 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 4.854 ppm Count: 48 Average Difference: -1.270 +/- 4.734 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 47 Average Difference: 0.077 +/- 0.571 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.017 4.017 4.357 -0.340 RESID 2 (P): C 177.920 177.920 177.827 0.093 RESID 2 (P): CA 62.800 62.800 62.257 0.543 RESID 2 (P): CB 32.050 32.050 32.507 -0.457 RESID 3 (R): N 122.340 122.340 123.603 -1.263 RESID 3 (R): HA 3.786 3.786 3.943 -0.157 RESID 3 (R): C 178.950 178.950 177.653 1.297 RESID 3 (R): CA 58.410 58.410 58.099 0.311 RESID 3 (R): CB 29.220 29.220 29.112 0.108 RESID 3 (R): H 8.550 8.550 8.795 -0.245 RESID 4 (F): N 113.010 113.010 118.020 -5.010 RESID 4 (F): HA 4.300 4.300 4.470 -0.170 RESID 4 (F): C 176.070 176.070 176.977 -0.907 RESID 4 (F): CA 58.220 58.220 58.256 -0.036 RESID 4 (F): CB 37.310 37.310 37.313 -0.003 RESID 4 (F): H 7.150 7.150 7.728 -0.578 RESID 5 (C): N 118.600 118.600 118.704 -0.104 RESID 5 (C): HA 4.130 4.130 4.439 -0.309 RESID 5 (C): C 173.450 173.450 174.904 -1.454 RESID 5 (C): CA 57.960 57.960 61.195 -3.235 RESID 5 (C): CB 39.210 39.210 25.677 13.533 RESID 5 (C): H 7.090 7.090 7.438 -0.348 RESID 6 (E): N 110.710 110.710 118.178 -7.468 RESID 6 (E): HA 4.182 4.182 4.351 -0.169 RESID 6 (E): C 176.310 176.310 176.550 -0.240 RESID 6 (E): CA 55.510 55.510 55.756 -0.246 RESID 6 (E): CB 28.160 28.160 29.121 -0.961 RESID 6 (E): H 7.300 7.300 7.638 -0.338 RESID 7 (L): N 119.090 119.090 120.903 -1.813 RESID 7 (L): HA 4.160 4.160 4.245 -0.085 RESID 7 (L): C 176.630 176.630 175.965 0.665 RESID 7 (L): CA 54.510 54.510 54.516 -0.006 RESID 7 (L): CB 42.330 42.330 42.698 -0.368 RESID 7 (L): H 7.210 7.210 7.226 -0.016 RESID 8 (A): N 124.490 124.490 121.461 3.029 RESID 8 (A): HA 4.250 4.250 4.672 -0.422 RESID 8 (A): C 174.710 174.710 175.580 -0.870 RESID 8 (A): CA 50.210 50.210 48.743 1.467 RESID 8 (A): CB 16.930 16.930 19.303 -2.373 RESID 8 (A): H 8.280 8.280 8.194 0.086 RESID 9 (P): HA 4.180 4.180 4.562 -0.382 RESID 9 (P): C 176.700 176.700 176.870 -0.170 RESID 9 (P): CA 61.490 61.490 62.940 -1.450 RESID 9 (P): CB 30.360 30.360 31.966 -1.606 RESID 10 (S): N 112.100 112.100 121.327 -9.227 RESID 10 (S): HA 4.630 4.630 4.386 0.244 RESID 10 (S): C 174.190 174.190 174.972 -0.782 RESID 10 (S): CA 55.360 55.360 56.672 -1.312 RESID 10 (S): CB 64.550 64.550 62.028 2.522 RESID 10 (S): H 7.450 7.450 8.461 -1.011 RESID 11 (A): N 129.980 129.980 124.174 5.806 RESID 11 (A): HA 4.496 4.496 4.004 0.492 RESID 11 (A): C 178.510 178.510 178.103 0.407 RESID 11 (A): CA 54.810 54.810 53.552 1.258 RESID 11 (A): CB 19.910 19.910 18.858 1.052 RESID 11 (A): H 9.210 9.210 8.104 1.106 RESID 12 (G): N 104.410 104.410 104.099 0.311 RESID 12 (G): C 174.850 174.850 175.900 -1.050 RESID 12 (G): CA 44.450 44.450 45.548 -1.099 RESID 12 (G): H 8.190 8.190 8.442 -0.252 RESID 14 (C): HA 4.250 4.250 4.687 -0.437 RESID 14 (C): C 172.410 172.410 173.541 -1.131 RESID 14 (C): CA 59.750 59.750 58.161 1.589 RESID 14 (C): CB 39.130 39.130 30.915 8.216 RESID 15 (F): N 116.000 116.000 124.130 -8.130 RESID 15 (F): HA 4.380 4.380 4.517 -0.137 RESID 15 (F): C 174.300 174.300 174.782 -0.482 RESID 15 (F): CA 56.830 56.830 57.917 -1.087 RESID 15 (F): CB 39.440 39.440 38.889 0.551 RESID 15 (F): H 7.960 7.960 8.815 -0.855 RESID 16 (A): N 125.630 125.630 130.005 -4.375 RESID 16 (A): HA 4.320 4.320 4.603 -0.283 RESID 16 (A): C 174.300 174.300 175.470 -1.170 RESID 16 (A): CA 50.130 50.130 51.466 -1.336 RESID 16 (A): CB 19.180 19.180 21.498 -2.318 RESID 16 (A): H 7.800 7.800 7.864 -0.064 RESID 17 (F): N 116.330 116.330 123.632 -7.302 RESID 17 (F): HA 4.390 4.390 4.706 -0.316 RESID 17 (F): C 175.310 175.310 174.130 1.180 RESID 17 (F): CA 57.160 57.160 55.014 2.146 RESID 17 (F): CB 39.380 39.380 40.652 -1.272 RESID 17 (F): H 7.330 7.330 8.485 -1.155 RESID 18 (V): N 122.890 122.890 125.033 -2.143 RESID 18 (V): HA 4.475 4.475 4.612 -0.137 RESID 18 (V): C 173.590 173.590 173.587 0.003 RESID 18 (V): CA 58.900 58.900 58.611 0.289 RESID 18 (V): CB 33.900 33.900 33.270 0.630 RESID 18 (V): H 8.680 8.680 8.245 0.435 RESID 19 (P): HA 4.275 4.275 4.652 -0.377 RESID 19 (P): C 176.940 176.940 176.634 0.306 RESID 19 (P): CA 64.060 64.060 62.583 1.477 RESID 19 (P): CB 31.710 31.710 31.785 -0.075 RESID 20 (S): N 120.230 120.230 119.526 0.704 RESID 20 (S): HA 4.780 4.780 4.707 0.073 RESID 20 (S): C 170.900 170.900 172.993 -2.093 RESID 20 (S): CA 57.450 57.450 57.237 0.213 RESID 20 (S): CB 67.910 67.910 66.428 1.482 RESID 20 (S): H 8.390 8.390 7.921 0.469 RESID 21 (Y): N 118.220 118.220 118.737 -0.517 RESID 21 (Y): HA 5.600 5.600 5.180 0.420 RESID 21 (Y): C 173.770 173.770 175.288 -1.518 RESID 21 (Y): CA 57.740 57.740 58.360 -0.620 RESID 21 (Y): CB 42.660 42.660 41.950 0.710 RESID 21 (Y): H 9.020 9.020 8.728 0.292 RESID 22 (Y): N 119.260 119.260 125.186 -5.926 RESID 22 (Y): HA 5.110 5.110 4.958 0.152 RESID 22 (Y): C 172.610 172.610 174.366 -1.756 RESID 22 (Y): CA 55.380 55.380 55.633 -0.252 RESID 22 (Y): CB 41.550 41.550 43.009 -1.459 RESID 22 (Y): H 9.410 9.410 9.689 -0.279 RESID 23 (Y): N 123.200 123.200 123.321 -0.121 RESID 23 (Y): HA 4.382 4.382 4.953 -0.571 RESID 23 (Y): C 173.250 173.250 173.696 -0.446 RESID 23 (Y): CA 58.360 58.360 57.085 1.275 RESID 23 (Y): CB 39.570 39.570 41.936 -2.366 RESID 23 (Y): H 10.190 10.190 8.352 1.838 RESID 24 (N): N 126.280 126.280 125.797 0.483 RESID 24 (N): HA 4.550 4.550 4.928 -0.378 RESID 24 (N): C 174.000 174.000 175.477 -1.477 RESID 24 (N): CA 51.360 51.360 52.113 -0.753 RESID 24 (N): CB 40.040 40.040 39.619 0.421 RESID 24 (N): H 7.890 7.890 8.532 -0.642 RESID 25 (Q): N 122.760 122.760 123.902 -1.142 RESID 25 (Q): HA 3.691 3.691 3.670 0.021 RESID 25 (Q): C 175.670 175.670 177.203 -1.533 RESID 25 (Q): CA 57.480 57.480 58.297 -0.817 RESID 25 (Q): CB 28.120 28.120 27.552 0.568 RESID 25 (Q): H 8.440 8.440 8.205 0.235 RESID 26 (Y): N 119.190 119.190 119.962 -0.772 RESID 26 (Y): HA 4.160 4.160 4.229 -0.069 RESID 26 (Y): C 176.520 176.520 177.199 -0.679 RESID 26 (Y): CA 60.170 60.170 60.011 0.159 RESID 26 (Y): CB 36.880 36.880 37.700 -0.820 RESID 26 (Y): H 7.810 7.810 7.701 0.109 RESID 27 (S): N 109.600 109.600 111.814 -2.214 RESID 27 (S): HA 4.330 4.330 4.553 -0.223 RESID 27 (S): C 174.830 174.830 174.016 0.814 RESID 27 (S): CA 57.490 57.490 57.550 -0.060 RESID 27 (S): CB 64.640 64.640 64.099 0.541 RESID 27 (S): H 7.350 7.350 7.583 -0.233 RESID 28 (N): N 119.830 119.830 119.227 0.603 RESID 28 (N): HA 4.060 4.060 4.351 -0.291 RESID 28 (N): C 173.040 173.040 174.393 -1.353 RESID 28 (N): CA 53.830 53.830 54.696 -0.866 RESID 28 (N): CB 37.400 37.400 38.173 -0.773 RESID 28 (N): H 7.930 7.930 8.095 -0.165 RESID 29 (T): N 103.070 103.070 111.085 -8.015 RESID 29 (T): HA 4.441 4.441 4.722 -0.281 RESID 29 (T): C 172.980 172.980 172.156 0.824 RESID 29 (T): CA 58.920 58.920 61.611 -2.691 RESID 29 (T): CB 73.260 73.260 71.470 1.790 RESID 29 (T): H 6.990 6.990 7.579 -0.589 RESID 30 (C): N 118.340 118.340 118.819 -0.479 RESID 30 (C): HA 5.462 5.462 5.107 0.355 RESID 30 (C): C 173.320 173.320 173.135 0.185 RESID 30 (C): CA 57.750 57.750 57.386 0.363 RESID 30 (C): CB 50.680 50.680 31.637 19.043 RESID 30 (C): H 8.954 8.954 8.601 0.353 RESID 31 (H): N 118.930 118.930 119.349 -0.419 RESID 31 (H): HA 4.780 4.780 5.066 -0.286 RESID 31 (H): C 172.790 172.790 173.638 -0.848 RESID 31 (H): CA 53.530 53.530 55.665 -2.135 RESID 31 (H): CB 33.040 33.040 33.447 -0.407 RESID 31 (H): H 9.010 9.010 9.254 -0.244 RESID 32 (S): N 117.600 117.600 119.440 -1.840 RESID 32 (S): HA 4.700 4.700 4.544 0.156 RESID 32 (S): C 174.930 174.930 173.706 1.224 RESID 32 (S): CA 57.980 57.980 58.511 -0.531 RESID 32 (S): CB 64.440 64.440 63.423 1.017 RESID 32 (S): H 8.740 8.740 8.181 0.559 RESID 33 (F): N 120.690 120.690 120.064 0.626 RESID 33 (F): HA 4.790 4.790 5.018 -0.228 RESID 33 (F): C 171.810 171.810 173.299 -1.489 RESID 33 (F): CA 56.200 56.200 55.877 0.323 RESID 33 (F): CB 40.230 40.230 41.075 -0.845 RESID 33 (F): H 8.830 8.830 8.953 -0.123 RESID 34 (T): N 116.650 116.650 111.585 5.065 RESID 34 (T): HA 3.965 3.965 4.399 -0.434 RESID 34 (T): C 172.600 172.600 172.509 0.091 RESID 34 (T): CA 61.980 61.980 60.679 1.301 RESID 34 (T): CB 68.530 68.530 69.471 -0.941 RESID 34 (T): H 8.400 8.400 8.189 0.211 RESID 35 (Y): N 127.790 127.790 125.848 1.942 RESID 35 (Y): HA 4.500 4.500 4.754 -0.254 RESID 35 (Y): C 174.200 174.200 173.750 0.450 RESID 35 (Y): CA 55.130 55.130 56.971 -1.841 RESID 35 (Y): CB 39.650 39.650 41.971 -2.321 RESID 35 (Y): H 8.010 8.010 7.995 0.015 RESID 39 (G): N 103.730 103.730 109.255 -5.525 RESID 39 (G): C 175.700 175.700 174.696 1.004 RESID 39 (G): CA 45.370 45.370 45.473 -0.103 RESID 39 (G): H 8.500 8.500 8.518 -0.018 RESID 40 (G): N 110.170 110.170 112.461 -2.291 RESID 40 (G): C 173.140 173.140 173.013 0.127 RESID 40 (G): CA 44.320 44.320 44.556 -0.236 RESID 40 (G): H 8.670 8.670 8.340 0.330 RESID 41 (N): N 116.960 116.960 117.441 -0.481 RESID 41 (N): HA 4.560 4.560 4.921 -0.361 RESID 41 (N): C 173.670 173.670 176.020 -2.350 RESID 41 (N): CA 51.850 51.850 52.466 -0.616 RESID 41 (N): CB 40.230 40.230 41.391 -1.161 RESID 41 (N): H 8.790 8.790 8.627 0.163 RESID 42 (A): N 113.290 113.290 123.215 -9.925 RESID 42 (A): HA 3.720 3.720 4.071 -0.351 RESID 42 (A): C 177.220 177.220 177.969 -0.749 RESID 42 (A): CA 52.810 52.810 54.592 -1.782 RESID 42 (A): CB 17.980 17.980 18.576 -0.596 RESID 42 (A): H 7.590 7.590 8.726 -1.136 RESID 43 (N): N 117.710 117.710 115.423 2.287 RESID 43 (N): HA 4.700 4.700 4.564 0.136 RESID 43 (N): C 173.660 173.660 174.253 -0.593 RESID 43 (N): CA 50.630 50.630 54.404 -3.774 RESID 43 (N): CB 34.840 34.840 37.980 -3.140 RESID 43 (N): H 7.900 7.900 8.100 -0.200 RESID 44 (R): N 120.690 120.690 119.744 0.946 RESID 44 (R): HA 4.692 4.692 4.518 0.174 RESID 44 (R): C 173.530 173.530 174.260 -0.730 RESID 44 (R): CA 56.660 56.660 55.718 0.942 RESID 44 (R): CB 31.450 31.450 30.054 1.396 RESID 44 (R): H 6.860 6.860 6.905 -0.045 RESID 45 (F): N 123.690 123.690 122.750 0.940 RESID 45 (F): HA 4.810 4.810 4.932 -0.122 RESID 45 (F): C 175.420 175.420 175.625 -0.205 RESID 45 (F): CA 55.670 55.670 56.010 -0.340 RESID 45 (F): CB 43.790 43.790 42.054 1.736 RESID 45 (F): H 9.340 9.340 8.642 0.698 RESID 46 (R): N 120.920 120.920 118.117 2.803 RESID 46 (R): HA 4.397 4.397 4.518 -0.121 RESID 46 (R): C 176.560 176.560 175.909 0.651 RESID 46 (R): CA 58.210 58.210 55.720 2.490 RESID 46 (R): CB 30.900 30.900 30.786 0.114 RESID 46 (R): H 9.080 9.080 8.662 0.418 RESID 47 (T): N 102.800 102.800 111.858 -9.058 RESID 47 (T): HA 4.660 4.660 3.812 0.848 RESID 47 (T): C 174.110 174.110 173.245 0.865 RESID 47 (T): CA 58.170 58.170 59.295 -1.125 RESID 47 (T): CB 72.380 72.380 71.148 1.232 RESID 47 (T): H 7.230 7.230 7.266 -0.036 RESID 48 (I): N 123.200 123.200 123.413 -0.213 RESID 48 (I): HA 2.901 2.901 3.746 -0.845 RESID 48 (I): C 176.420 176.420 176.153 0.267 RESID 48 (I): CA 64.000 64.000 63.590 0.410 RESID 48 (I): CB 37.060 37.060 38.333 -1.273 RESID 48 (I): H 8.110 8.110 7.882 0.228 RESID 49 (D): N 119.560 119.560 121.156 -1.596 RESID 49 (D): HA 4.130 4.130 4.235 -0.105 RESID 49 (D): C 177.740 177.740 178.007 -0.267 RESID 49 (D): CA 56.690 56.690 58.451 -1.761 RESID 49 (D): CB 39.970 39.970 40.017 -0.047 RESID 49 (D): H 7.700 7.700 7.567 0.133 RESID 50 (E): N 117.720 117.720 119.533 -1.813 RESID 50 (E): HA 3.710 3.710 4.135 -0.425 RESID 50 (E): C 177.550 177.550 178.667 -1.117 RESID 50 (E): CA 58.550 58.550 58.849 -0.299 RESID 50 (E): CB 29.190 29.190 29.176 0.014 RESID 50 (E): H 7.410 7.410 8.458 -1.048 RESID 51 (C): N 120.260 120.260 118.562 1.698 RESID 51 (C): HA 1.650 1.650 3.601 -1.951 RESID 51 (C): C 175.070 175.070 176.521 -1.451 RESID 51 (C): CA 59.120 59.120 61.248 -2.128 RESID 51 (C): CB 43.000 43.000 25.894 17.106 RESID 51 (C): H 6.760 6.760 7.843 -1.083 RESID 52 (N): N 120.160 120.160 119.116 1.044 RESID 52 (N): HA 4.090 4.090 4.482 -0.392 RESID 52 (N): C 177.820 177.820 177.935 -0.115 RESID 52 (N): CA 55.060 55.060 55.790 -0.730 RESID 52 (N): CB 37.500 37.500 38.090 -0.590 RESID 52 (N): H 8.650 8.650 8.523 0.127 RESID 53 (R): N 117.000 117.000 119.363 -2.363 RESID 53 (R): HA 3.770 3.770 4.177 -0.407 RESID 53 (R): C 177.360 177.360 178.314 -0.954 RESID 53 (R): CA 58.490 58.490 58.368 0.122 RESID 53 (R): CB 30.180 30.180 29.400 0.780 RESID 53 (R): H 7.900 7.900 8.174 -0.274 RESID 54 (T): N 112.080 112.080 112.797 -0.717 RESID 54 (T): HA 3.838 3.838 4.307 -0.469 RESID 54 (T): C 174.990 174.990 174.278 0.712 RESID 54 (T): CA 65.740 65.740 65.338 0.402 RESID 54 (T): CB 68.870 68.870 69.510 -0.640 RESID 54 (T): H 7.260 7.260 8.203 -0.943 RESID 55 (C): N 112.540 112.540 116.515 -3.975 RESID 55 (C): HA 4.400 4.400 4.446 -0.046 RESID 55 (C): C 172.940 172.940 173.646 -0.706 RESID 55 (C): CA 54.230 54.230 58.525 -4.295 RESID 55 (C): CB 42.930 42.930 29.274 13.656 RESID 55 (C): H 7.590 7.590 7.616 -0.026 RESID 56 (V): N 119.720 119.720 123.320 -3.600 RESID 56 (V): HA 3.631 3.631 4.125 -0.494 RESID 56 (V): C 176.710 176.710 175.882 0.828 RESID 56 (V): CA 64.540 64.540 62.363 2.177 RESID 56 (V): CB 30.970 30.970 29.745 1.225 RESID 56 (V): H 7.280 7.280 7.964 -0.684 N HA C CA CB H RESID 3 (R): -1.263 -0.157 1.297 0.311 0.108 -0.245 RESID 4 (F): -5.010 -0.170 -0.907 -0.036 -0.003 -0.578 RESID 5 (C): -0.104 -0.309 -1.454 -3.235 13.533 -0.348 RESID 6 (E): -7.468 -0.169 -0.240 -0.246 -0.961 -0.338 RESID 7 (L): -1.813 -0.085 0.665 -0.006 -0.368 -0.016 RESID 8 (A): 3.029 -0.422 -0.870 1.467 -2.373 0.086 RESID 9 (P): ----- -0.382 -0.170 -1.450 -1.606 ----- RESID 10 (S): -9.227 0.244 -0.782 -1.312 2.522 -1.011 RESID 11 (A): 5.806 0.492 0.407 1.258 1.052 1.106 RESID 12 (G): 0.311 ----- -1.050 -1.099 ----- -0.252 RESID 14 (C): ----- -0.437 -1.131 1.589 8.216 ----- RESID 15 (F): -8.130 -0.137 -0.482 -1.087 0.551 -0.855 RESID 16 (A): -4.375 -0.283 -1.170 -1.336 -2.318 -0.064 RESID 17 (F): -7.302 -0.316 1.180 2.146 -1.272 -1.155 RESID 18 (V): -2.143 -0.137 0.003 0.289 0.630 0.435 RESID 19 (P): ----- -0.377 0.306 1.477 -0.075 ----- RESID 20 (S): 0.704 0.073 -2.093 0.213 1.482 0.469 RESID 21 (Y): -0.517 0.420 -1.518 -0.620 0.710 0.292 RESID 22 (Y): -5.926 0.152 -1.756 -0.252 -1.459 -0.279 RESID 23 (Y): -0.121 -0.571 -0.446 1.275 -2.366 1.838 RESID 24 (N): 0.483 -0.378 -1.477 -0.753 0.421 -0.642 RESID 25 (Q): -1.142 0.021 -1.533 -0.817 0.568 0.235 RESID 26 (Y): -0.772 -0.069 -0.679 0.159 -0.820 0.109 RESID 27 (S): -2.214 -0.223 0.814 -0.060 0.541 -0.233 RESID 28 (N): 0.603 -0.291 -1.353 -0.866 -0.773 -0.165 RESID 29 (T): -8.015 -0.281 0.824 -2.691 1.790 -0.589 RESID 30 (C): -0.479 0.355 0.185 0.363 19.043 0.353 RESID 31 (H): -0.419 -0.286 -0.848 -2.135 -0.407 -0.244 RESID 32 (S): -1.840 0.156 1.224 -0.531 1.017 0.559 RESID 33 (F): 0.626 -0.228 -1.489 0.323 -0.845 -0.123 RESID 34 (T): 5.065 -0.434 0.091 1.301 -0.941 0.211 RESID 35 (Y): 1.942 -0.254 0.450 -1.841 -2.321 0.015 RESID 39 (G): -5.525 ----- 1.004 -0.103 ----- -0.018 RESID 40 (G): -2.291 ----- 0.127 -0.236 ----- 0.330 RESID 41 (N): -0.481 -0.361 -2.350 -0.616 -1.161 0.163 RESID 42 (A): -9.925 -0.351 -0.749 -1.782 -0.596 -1.136 RESID 43 (N): 2.287 0.136 -0.593 -3.774 -3.140 -0.200 RESID 44 (R): 0.946 0.174 -0.730 0.942 1.396 -0.045 RESID 45 (F): 0.940 -0.122 -0.205 -0.340 1.736 0.698 RESID 46 (R): 2.803 -0.121 0.651 2.490 0.114 0.418 RESID 47 (T): -9.058 0.848 0.865 -1.125 1.232 -0.036 RESID 48 (I): -0.213 -0.845 0.267 0.410 -1.273 0.228 RESID 49 (D): -1.596 -0.105 -0.267 -1.761 -0.047 0.133 RESID 50 (E): -1.813 -0.425 -1.117 -0.299 0.014 -1.048 RESID 51 (C): 1.698 -1.951 -1.451 -2.128 17.106 -1.083 RESID 52 (N): 1.044 -0.392 -0.115 -0.730 -0.590 0.127 RESID 53 (R): -2.363 -0.407 -0.954 0.122 0.780 -0.274 RESID 54 (T): -0.717 -0.469 0.712 0.402 -0.640 -0.943 RESID 55 (C): -3.975 -0.046 -0.706 -4.295 13.656 -0.026 RESID 56 (V): -3.600 -0.494 0.828 2.177 1.225 -0.684 DATA CS_STAT_INFO N RMS: 4.059 ppm Count: 47 Average Difference: 1.735 +/- 3.709 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 54 Average Difference: 0.157 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 51 Average Difference: 0.367 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.480 ppm Count: 51 Average Difference: 0.359 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 4.923 ppm Count: 48 Average Difference: -1.305 +/- 4.797 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 47 Average Difference: 0.103 +/- 0.587 ppm