For BMRB entry 25575: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.288 0.042 RESID 24 (S): CA 58.130 58.130 58.886 -0.756 RESID 24 (S): CB 63.870 63.870 63.303 0.567 RESID 25 (Y): N 122.160 122.160 119.813 2.347 RESID 25 (Y): HA 4.530 4.530 4.485 0.045 RESID 25 (Y): CA 58.420 58.420 58.248 0.172 RESID 25 (Y): CB 38.570 38.570 38.967 -0.397 RESID 25 (Y): H 8.310 8.310 7.510 0.800 RESID 26 (G): N 111.370 111.370 111.778 -0.408 RESID 26 (G): CA 45.330 45.330 45.054 0.276 RESID 26 (G): H 8.300 8.300 8.213 0.087 RESID 27 (Q): N 118.910 118.910 125.402 -6.492 RESID 27 (Q): HA 4.510 4.510 4.242 0.268 RESID 27 (Q): CA 55.240 55.240 55.906 -0.666 RESID 27 (Q): CB 29.800 29.800 27.741 2.059 RESID 27 (Q): H 8.050 8.050 8.693 -0.643 RESID 28 (S): N 119.460 119.460 115.613 3.847 RESID 28 (S): HA 4.810 4.810 5.176 -0.366 RESID 28 (S): CA 57.710 57.710 56.402 1.308 RESID 28 (S): CB 65.530 65.530 65.724 -0.194 RESID 28 (S): H 8.800 8.800 8.149 0.651 RESID 29 (C): N 122.160 122.160 118.758 3.402 RESID 29 (C): HA 4.130 4.130 4.589 -0.459 RESID 29 (C): CA 60.620 60.620 60.980 -0.360 RESID 29 (C): CB 32.770 32.770 29.149 3.621 RESID 29 (C): H 8.390 8.390 8.443 -0.053 RESID 30 (C): N 122.320 122.320 119.460 2.860 RESID 30 (C): HA 4.530 4.530 4.905 -0.375 RESID 30 (C): CA 58.810 58.810 57.141 1.669 RESID 30 (C): CB 28.910 28.910 27.372 1.538 RESID 30 (C): H 8.340 8.340 8.493 -0.153 RESID 31 (L): N 122.390 122.390 123.013 -0.623 RESID 31 (L): HA 4.640 4.640 5.162 -0.522 RESID 31 (L): CA 55.440 55.440 53.716 1.724 RESID 31 (L): CB 43.490 43.490 43.449 0.041 RESID 31 (L): H 8.460 8.460 7.178 1.282 RESID 32 (I): N 118.890 118.890 118.369 0.521 RESID 32 (I): HA 4.200 4.200 4.723 -0.523 RESID 32 (I): CA 60.440 60.440 60.277 0.163 RESID 32 (I): CB 39.890 39.890 41.433 -1.543 RESID 32 (I): H 8.680 8.680 8.302 0.378 RESID 33 (E): N 128.400 128.400 126.846 1.554 RESID 33 (E): HA 5.080 5.080 5.250 -0.170 RESID 33 (E): CA 54.120 54.120 54.593 -0.473 RESID 33 (E): CB 32.080 32.080 33.035 -0.955 RESID 33 (E): H 8.640 8.640 8.824 -0.184 RESID 34 (D): N 130.390 130.390 127.690 2.700 RESID 34 (D): HA 4.310 4.310 4.290 0.020 RESID 34 (D): CA 55.150 55.150 55.672 -0.522 RESID 34 (D): CB 40.050 40.050 40.642 -0.592 RESID 34 (D): H 9.540 9.540 8.855 0.685 RESID 35 (G): N 126.620 126.620 103.799 22.821 RESID 35 (G): CA 45.480 45.480 44.864 0.616 RESID 35 (G): H 8.370 8.370 8.254 0.116 RESID 36 (E): N 120.860 120.860 123.521 -2.661 RESID 36 (E): HA 4.670 4.670 4.204 0.466 RESID 36 (E): CA 54.350 54.350 55.623 -1.273 RESID 36 (E): CB 31.630 31.630 29.970 1.660 RESID 36 (E): H 7.820 7.820 8.016 -0.196 RESID 37 (R): N 129.790 129.790 127.882 1.908 RESID 37 (R): HA 4.200 4.200 4.295 -0.095 RESID 37 (R): CA 56.440 56.440 55.042 1.397 RESID 37 (R): CB 29.710 29.710 28.935 0.775 RESID 37 (R): H 8.930 8.930 8.437 0.493 RESID 38 (C): N 130.950 130.950 126.811 4.139 RESID 38 (C): HA 4.450 4.450 4.377 0.073 RESID 38 (C): CA 60.560 60.560 60.526 0.034 RESID 38 (C): CB 31.250 31.250 28.942 2.308 RESID 38 (C): H 9.050 9.050 8.231 0.819 RESID 39 (V): N 118.270 118.270 121.403 -3.133 RESID 39 (V): HA 4.710 4.710 4.301 0.409 RESID 39 (V): CA 60.340 60.340 61.037 -0.697 RESID 39 (V): CB 31.290 31.290 31.502 -0.212 RESID 39 (V): H 8.060 8.060 8.152 -0.092 RESID 40 (R): N 127.360 127.360 122.934 4.426 RESID 40 (R): HA 4.430 4.430 4.370 0.060 RESID 40 (R): CA 56.150 56.150 54.969 1.181 RESID 40 (R): CB 29.210 29.210 29.566 -0.356 RESID 40 (R): H 8.950 8.950 7.601 1.349 RESID 41 (P): HA 4.430 4.430 4.576 -0.146 RESID 41 (P): CA 62.690 62.690 62.761 -0.071 RESID 41 (P): CB 32.010 32.010 32.243 -0.233 RESID 42 (A): N 124.260 124.260 125.272 -1.012 RESID 42 (A): HA 3.620 3.620 4.703 -1.083 RESID 42 (A): CA 52.930 52.930 50.482 2.448 RESID 42 (A): CB 19.130 19.130 20.906 -1.776 RESID 42 (A): H 8.410 8.410 8.131 0.279 RESID 43 (G): N 112.690 112.690 110.123 2.567 RESID 43 (G): CA 44.240 44.240 44.590 -0.350 RESID 43 (G): H 8.090 8.090 8.244 -0.154 RESID 44 (N): N 116.980 116.980 118.320 -1.340 RESID 44 (N): HA 4.690 4.690 4.651 0.039 RESID 44 (N): CA 53.420 53.420 54.311 -0.891 RESID 44 (N): CB 39.370 39.370 38.401 0.969 RESID 44 (N): H 8.720 8.720 8.559 0.161 RESID 45 (A): N 124.240 124.240 121.595 2.645 RESID 45 (A): HA 4.640 4.640 4.441 0.199 RESID 45 (A): CA 52.240 52.240 52.752 -0.512 RESID 45 (A): CB 19.540 19.540 19.479 0.062 RESID 45 (A): H 8.770 8.770 8.207 0.563 RESID 46 (S): N 111.670 111.670 116.912 -5.242 RESID 46 (S): HA 5.300 5.300 4.874 0.426 RESID 46 (S): CA 56.580 56.580 57.225 -0.645 RESID 46 (S): CB 66.490 66.490 66.231 0.259 RESID 46 (S): H 8.060 8.060 8.077 -0.017 RESID 47 (F): HA 4.520 4.520 4.622 -0.102 RESID 47 (F): CA 57.000 57.000 56.688 0.312 RESID 47 (F): CB 38.360 38.360 39.477 -1.117 RESID 48 (S): N 116.970 116.970 119.149 -2.179 RESID 48 (S): HA 4.440 4.440 4.510 -0.070 RESID 48 (S): CA 56.950 56.950 57.423 -0.473 RESID 48 (S): CB 65.810 65.810 64.988 0.822 RESID 48 (S): H 7.100 7.100 8.006 -0.906 RESID 49 (K): N 120.650 120.650 121.762 -1.112 RESID 49 (K): HA 3.900 3.900 4.203 -0.303 RESID 49 (K): CA 59.570 59.570 58.476 1.094 RESID 49 (K): CB 31.790 31.790 31.659 0.131 RESID 49 (K): H 8.770 8.770 8.733 0.037 RESID 50 (R): N 118.240 118.240 119.231 -0.991 RESID 50 (R): HA 4.040 4.040 4.113 -0.073 RESID 50 (R): CA 59.070 59.070 58.293 0.777 RESID 50 (R): CB 30.080 30.080 30.664 -0.584 RESID 50 (R): H 8.040 8.040 7.256 0.784 RESID 51 (V): N 121.680 121.680 119.821 1.859 RESID 51 (V): HA 3.590 3.590 3.490 0.100 RESID 51 (V): CA 65.940 65.940 65.394 0.547 RESID 51 (V): CB 31.620 31.620 30.840 0.780 RESID 51 (V): H 7.350 7.350 7.539 -0.189 RESID 52 (Q): N 119.680 119.680 118.451 1.229 RESID 52 (Q): HA 3.570 3.570 3.760 -0.190 RESID 52 (Q): CA 59.210 59.210 59.389 -0.179 RESID 52 (Q): CB 28.620 28.620 28.067 0.553 RESID 52 (Q): H 8.210 8.210 7.521 0.689 RESID 53 (K): N 118.080 118.080 118.380 -0.300 RESID 53 (K): HA 4.160 4.160 4.025 0.135 RESID 53 (K): CA 58.670 58.670 59.067 -0.397 RESID 53 (K): CB 32.120 32.120 31.732 0.388 RESID 53 (K): H 7.960 7.960 7.777 0.183 RESID 54 (S): N 115.450 115.450 114.199 1.251 RESID 54 (S): HA 4.370 4.370 4.221 0.149 RESID 54 (S): CA 61.330 61.330 61.060 0.270 RESID 54 (S): CB 63.690 63.690 63.005 0.685 RESID 54 (S): H 7.800 7.800 7.722 0.078 RESID 55 (I): N 117.670 117.670 118.775 -1.105 RESID 55 (I): HA 4.060 4.060 3.996 0.064 RESID 55 (I): CA 63.330 63.330 63.639 -0.309 RESID 55 (I): CB 38.980 38.980 38.631 0.349 RESID 55 (I): H 7.840 7.840 7.464 0.376 RESID 56 (S): N 115.650 115.650 117.300 -1.650 RESID 56 (S): HA 4.490 4.490 4.145 0.345 RESID 56 (S): CA 60.220 60.220 61.872 -1.652 RESID 56 (S): CB 63.000 63.000 62.526 0.474 RESID 56 (S): H 8.060 8.060 8.598 -0.538 RESID 57 (Q): N 121.830 121.830 119.748 2.082 RESID 57 (Q): HA 4.200 4.200 4.206 -0.006 RESID 57 (Q): CA 58.310 58.310 57.616 0.694 RESID 57 (Q): CB 28.850 28.850 28.892 -0.042 RESID 57 (Q): H 8.620 8.620 7.762 0.858 RESID 58 (K): N 116.960 116.960 118.014 -1.054 RESID 58 (K): HA 4.290 4.290 4.357 -0.067 RESID 58 (K): CA 56.920 56.920 55.484 1.436 RESID 58 (K): CB 32.900 32.900 33.668 -0.768 RESID 58 (K): H 7.950 7.950 7.632 0.318 RESID 59 (K): N 116.960 116.960 118.007 -1.047 RESID 59 (K): HA 4.120 4.120 3.894 0.226 RESID 59 (K): CA 57.090 57.090 57.180 -0.090 RESID 59 (K): CB 30.080 30.080 29.829 0.251 RESID 59 (K): H 7.950 7.950 7.826 0.124 RESID 60 (L): N 117.540 117.540 118.664 -1.124 RESID 60 (L): HA 4.480 4.480 4.386 0.094 RESID 60 (L): CA 54.500 54.500 55.008 -0.508 RESID 60 (L): CB 42.840 42.840 42.685 0.155 RESID 60 (L): H 7.930 7.930 7.460 0.470 RESID 61 (K): HA 4.390 4.390 4.225 0.165 RESID 61 (K): CA 55.540 55.540 56.571 -1.031 RESID 61 (K): CB 30.050 30.050 31.182 -1.132 RESID 62 (L): N 120.000 120.000 123.096 -3.096 RESID 62 (L): HA 5.250 5.250 5.025 0.225 RESID 62 (L): CA 53.080 53.080 53.992 -0.912 RESID 62 (L): CB 45.760 45.760 42.189 3.571 RESID 62 (L): H 7.470 7.470 7.604 -0.134 RESID 63 (D): N 121.730 121.730 125.083 -3.353 RESID 63 (D): HA 4.860 4.860 4.781 0.079 RESID 63 (D): CA 51.890 51.890 52.765 -0.875 RESID 63 (D): CB 44.910 44.910 43.986 0.924 RESID 63 (D): H 8.620 8.620 8.620 0.000 RESID 64 (I): N 118.120 118.120 119.240 -1.120 RESID 64 (I): HA 4.210 4.210 4.448 -0.238 RESID 64 (I): CA 60.430 60.430 58.346 2.084 RESID 64 (I): CB 40.420 40.420 39.214 1.206 RESID 64 (I): H 8.650 8.650 8.154 0.496 RESID 65 (D): N 124.550 124.550 128.266 -3.716 RESID 65 (D): HA 4.570 4.570 4.495 0.075 RESID 65 (D): CA 53.310 53.310 54.107 -0.797 RESID 65 (D): CB 40.440 40.440 40.993 -0.554 RESID 65 (D): H 8.630 8.630 8.831 -0.201 RESID 66 (K): N 125.970 125.970 126.339 -0.369 RESID 66 (K): HA 4.040 4.040 4.239 -0.199 RESID 66 (K): CA 58.140 58.140 57.587 0.553 RESID 66 (K): CB 31.990 31.990 32.409 -0.419 RESID 66 (K): H 8.590 8.590 8.286 0.304 RESID 67 (S): N 114.980 114.980 115.473 -0.493 RESID 67 (S): HA 4.320 4.320 4.211 0.109 RESID 67 (S): CA 60.330 60.330 60.636 -0.306 RESID 67 (S): CB 63.710 63.710 63.402 0.308 RESID 67 (S): H 8.760 8.760 8.559 0.201 RESID 68 (V): HA 4.250 4.250 3.885 0.365 RESID 68 (V): CA 62.150 62.150 62.109 0.041 RESID 68 (V): CB 31.900 31.900 31.669 0.230 RESID 69 (R): CA 56.960 56.960 57.001 -0.041 RESID 70 (H): N 116.270 116.270 114.874 1.396 RESID 70 (H): HA 4.760 4.760 4.770 -0.010 RESID 70 (H): CA 55.360 55.360 54.172 1.188 RESID 70 (H): CB 33.100 33.100 32.170 0.930 RESID 70 (H): H 7.390 7.390 7.780 -0.390 RESID 71 (L): N 120.200 120.200 120.488 -0.288 RESID 71 (L): HA 5.060 5.060 4.639 0.421 RESID 71 (L): CA 54.070 54.070 53.936 0.134 RESID 71 (L): CB 42.710 42.710 41.470 1.240 RESID 71 (L): H 7.970 7.970 8.421 -0.451 RESID 72 (Y): HA 5.030 5.030 4.833 0.197 RESID 72 (Y): CA 59.990 59.990 58.117 1.873 RESID 72 (Y): CB 39.440 39.440 40.334 -0.895 RESID 73 (I): N 112.940 112.940 114.725 -1.785 RESID 73 (I): HA 6.080 6.080 4.847 1.233 RESID 73 (I): CA 58.090 58.090 58.552 -0.462 RESID 73 (I): CB 41.820 41.820 42.492 -0.672 RESID 73 (I): H 8.450 8.450 8.444 0.006 RESID 74 (C): N 124.730 124.730 119.326 5.404 RESID 74 (C): HA 5.080 5.080 5.042 0.038 RESID 74 (C): CA 57.670 57.670 57.956 -0.286 RESID 74 (C): CB 33.330 33.330 29.388 3.942 RESID 74 (C): H 9.830 9.830 8.593 1.237 RESID 75 (D): N 120.990 120.990 123.593 -2.603 RESID 75 (D): HA 4.590 4.590 4.452 0.138 RESID 75 (D): CA 57.320 57.320 57.790 -0.470 RESID 75 (D): CB 39.670 39.670 40.984 -1.314 RESID 75 (D): H 9.090 9.090 9.163 -0.073 RESID 76 (F): N 122.470 122.470 119.542 2.928 RESID 76 (F): HA 4.230 4.230 4.171 0.059 RESID 76 (F): CA 62.030 62.030 61.878 0.152 RESID 76 (F): CB 38.190 38.190 39.201 -1.011 RESID 76 (F): H 8.330 8.330 8.322 0.008 RESID 77 (H): N 124.580 124.580 118.011 6.569 RESID 77 (H): HA 4.280 4.280 4.256 0.024 RESID 77 (H): CA 63.880 63.880 59.285 4.595 RESID 77 (H): CB 29.600 29.600 30.117 -0.517 RESID 77 (H): H 10.300 10.300 7.794 2.506 RESID 78 (K): N 122.930 122.930 120.268 2.662 RESID 78 (K): HA 3.860 3.860 3.934 -0.074 RESID 78 (K): CA 60.550 60.550 60.176 0.374 RESID 78 (K): CB 32.040 32.040 32.394 -0.354 RESID 78 (K): H 8.960 8.960 8.461 0.499 RESID 79 (N): N 116.670 116.670 117.767 -1.097 RESID 79 (N): HA 4.420 4.420 4.632 -0.212 RESID 79 (N): CA 56.030 56.030 55.903 0.127 RESID 79 (N): CB 38.100 38.100 38.235 -0.135 RESID 79 (N): H 8.230 8.230 7.894 0.336 RESID 80 (F): N 122.600 122.600 121.717 0.883 RESID 80 (F): HA 4.180 4.180 4.085 0.095 RESID 80 (F): CA 60.700 60.700 61.346 -0.646 RESID 80 (F): CB 39.840 39.840 38.977 0.863 RESID 80 (F): H 8.200 8.200 7.779 0.421 RESID 81 (I): N 118.240 118.240 114.849 3.391 RESID 81 (I): HA 3.320 3.320 3.533 -0.213 RESID 81 (I): CA 65.160 65.160 63.748 1.411 RESID 81 (I): CB 38.440 38.440 37.541 0.899 RESID 81 (I): H 8.520 8.520 7.709 0.811 RESID 82 (Q): N 116.370 116.370 117.184 -0.814 RESID 82 (Q): HA 4.100 4.100 4.096 0.004 RESID 82 (Q): CA 57.710 57.710 57.932 -0.222 RESID 82 (Q): CB 28.710 28.710 28.980 -0.270 RESID 82 (Q): H 7.670 7.670 7.676 -0.006 RESID 83 (S): N 114.440 114.440 117.299 -2.859 RESID 83 (S): HA 4.300 4.300 4.162 0.138 RESID 83 (S): CA 60.130 60.130 61.829 -1.699 RESID 83 (S): CB 63.570 63.570 63.137 0.433 RESID 83 (S): H 7.810 7.810 8.428 -0.618 RESID 84 (V): N 120.750 120.750 117.236 3.514 RESID 84 (V): HA 3.970 3.970 3.836 0.134 RESID 84 (V): CA 63.430 63.430 64.100 -0.670 RESID 84 (V): CB 31.960 31.960 31.346 0.614 RESID 84 (V): H 7.790 7.790 7.382 0.408 RESID 85 (R): N 122.090 122.090 118.780 3.310 RESID 85 (R): HA 4.240 4.240 4.372 -0.133 RESID 85 (R): CA 56.850 56.850 56.076 0.774 RESID 85 (R): CB 30.720 30.720 30.880 -0.160 RESID 85 (R): H 8.090 8.090 7.430 0.660 RESID 86 (N): N 118.510 118.510 117.512 0.998 RESID 86 (N): HA 4.690 4.690 4.758 -0.068 RESID 86 (N): CA 53.380 53.380 52.737 0.643 RESID 86 (N): CB 38.950 38.950 39.943 -0.993 RESID 86 (N): H 8.220 8.220 7.884 0.336 RESID 87 (K): N 121.600 121.600 119.505 2.095 RESID 87 (K): HA 4.310 4.310 4.457 -0.147 RESID 87 (K): CA 56.590 56.590 55.656 0.934 RESID 87 (K): CB 32.870 32.870 33.782 -0.913 RESID 87 (K): H 8.150 8.150 8.419 -0.269 RESID 88 (R): N 121.920 121.920 120.326 1.594 RESID 88 (R): HA 4.330 4.330 4.136 0.194 RESID 88 (R): CA 56.110 56.110 57.204 -1.094 RESID 88 (R): CB 30.870 30.870 30.588 0.282 RESID 88 (R): H 8.250 8.250 8.605 -0.355 RESID 89 (K): N 123.020 123.020 120.722 2.298 RESID 89 (K): HA 4.320 4.320 4.299 0.021 RESID 89 (K): CA 56.330 56.330 56.044 0.286 RESID 89 (K): CB 33.140 33.140 31.979 1.161 RESID 89 (K): H 8.320 8.320 7.818 0.502 RESID 90 (R): N 122.970 122.970 123.765 -0.795 RESID 90 (R): HA 4.360 4.360 4.169 0.191 RESID 90 (R): CA 56.100 56.100 56.876 -0.776 RESID 90 (R): CB 31.210 31.210 30.624 0.586 RESID 90 (R): H 8.360 8.360 8.420 -0.060 RESID 91 (K): N 123.680 123.680 120.392 3.288 RESID 91 (K): HA 4.380 4.380 4.579 -0.199 RESID 91 (K): CA 56.620 56.620 55.313 1.306 RESID 91 (K): CB 33.070 33.070 34.489 -1.419 RESID 91 (K): H 8.450 8.450 8.490 -0.040 N HA C CA CB H RESID 25 (Y): 2.347 0.045 ----- 0.172 -0.397 0.800 RESID 26 (G): -0.408 ----- ----- 0.276 ----- 0.087 RESID 27 (Q): -6.492 0.268 ----- -0.666 2.059 -0.643 RESID 28 (S): 3.847 -0.366 ----- 1.308 -0.194 0.651 RESID 29 (C): 3.402 -0.459 ----- -0.360 3.621 -0.053 RESID 30 (C): 2.860 -0.375 ----- 1.669 1.538 -0.153 RESID 31 (L): -0.623 -0.522 ----- 1.724 0.041 1.282 RESID 32 (I): 0.521 -0.523 ----- 0.163 -1.543 0.378 RESID 33 (E): 1.554 -0.170 ----- -0.473 -0.955 -0.184 RESID 34 (D): 2.700 0.020 ----- -0.522 -0.592 0.685 RESID 35 (G): 22.821 ----- ----- 0.616 ----- 0.116 RESID 36 (E): -2.661 0.466 ----- -1.273 1.660 -0.196 RESID 37 (R): 1.908 -0.095 ----- 1.397 0.775 0.493 RESID 38 (C): 4.139 0.073 ----- 0.034 2.308 0.819 RESID 39 (V): -3.133 0.409 ----- -0.697 -0.212 -0.092 RESID 40 (R): 4.426 0.060 ----- 1.181 -0.356 1.349 RESID 41 (P): ----- -0.146 ----- -0.071 -0.233 ----- RESID 42 (A): -1.012 -1.083 ----- 2.448 -1.776 0.279 RESID 43 (G): 2.567 ----- ----- -0.350 ----- -0.154 RESID 44 (N): -1.340 0.039 ----- -0.891 0.969 0.161 RESID 45 (A): 2.645 0.199 ----- -0.512 0.062 0.563 RESID 46 (S): -5.242 0.426 ----- -0.645 0.259 -0.017 RESID 47 (F): ----- -0.102 ----- 0.312 -1.117 ----- RESID 48 (S): -2.179 -0.070 ----- -0.473 0.822 -0.906 RESID 49 (K): -1.112 -0.303 ----- 1.094 0.131 0.037 RESID 50 (R): -0.991 -0.073 ----- 0.777 -0.584 0.784 RESID 51 (V): 1.859 0.100 ----- 0.547 0.780 -0.189 RESID 52 (Q): 1.229 -0.190 ----- -0.179 0.553 0.689 RESID 53 (K): -0.300 0.135 ----- -0.397 0.388 0.183 RESID 54 (S): 1.251 0.149 ----- 0.270 0.685 0.078 RESID 55 (I): -1.105 0.064 ----- -0.309 0.349 0.376 RESID 56 (S): -1.650 0.345 ----- -1.652 0.474 -0.538 RESID 57 (Q): 2.082 -0.006 ----- 0.694 -0.042 0.858 RESID 58 (K): -1.054 -0.067 ----- 1.436 -0.768 0.318 RESID 59 (K): -1.047 0.226 ----- -0.090 0.251 0.124 RESID 60 (L): -1.124 0.094 ----- -0.508 0.155 0.470 RESID 61 (K): ----- 0.165 ----- -1.031 -1.132 ----- RESID 62 (L): -3.096 0.225 ----- -0.912 3.571 -0.134 RESID 63 (D): -3.353 0.079 ----- -0.875 0.924 0.000 RESID 64 (I): -1.120 -0.238 ----- 2.084 1.206 0.496 RESID 65 (D): -3.716 0.075 ----- -0.797 -0.554 -0.201 RESID 66 (K): -0.369 -0.199 ----- 0.553 -0.419 0.304 RESID 67 (S): -0.493 0.109 ----- -0.306 0.308 0.201 RESID 68 (V): ----- 0.365 ----- 0.041 0.230 ----- RESID 69 (R): ----- ----- ----- -0.041 ----- ----- RESID 70 (H): 1.396 -0.010 ----- 1.188 0.930 -0.390 RESID 71 (L): -0.288 0.421 ----- 0.134 1.240 -0.451 RESID 72 (Y): ----- 0.197 ----- 1.873 -0.895 ----- RESID 73 (I): -1.785 1.233 ----- -0.462 -0.672 0.006 RESID 74 (C): 5.404 0.038 ----- -0.286 3.942 1.237 RESID 75 (D): -2.603 0.138 ----- -0.470 -1.314 -0.073 RESID 76 (F): 2.928 0.059 ----- 0.152 -1.011 0.008 RESID 77 (H): 6.569 0.024 ----- 4.595 -0.517 2.506 RESID 78 (K): 2.662 -0.074 ----- 0.374 -0.354 0.499 RESID 79 (N): -1.097 -0.212 ----- 0.127 -0.135 0.336 RESID 80 (F): 0.883 0.095 ----- -0.646 0.863 0.421 RESID 81 (I): 3.391 -0.213 ----- 1.411 0.899 0.811 RESID 82 (Q): -0.814 0.004 ----- -0.222 -0.270 -0.006 RESID 83 (S): -2.859 0.138 ----- -1.699 0.433 -0.618 RESID 84 (V): 3.514 0.134 ----- -0.670 0.614 0.408 RESID 85 (R): 3.310 -0.133 ----- 0.774 -0.160 0.660 RESID 86 (N): 0.998 -0.068 ----- 0.643 -0.993 0.336 RESID 87 (K): 2.095 -0.147 ----- 0.934 -0.913 -0.269 RESID 88 (R): 1.594 0.194 ----- -1.094 0.282 -0.355 RESID 89 (K): 2.298 0.021 ----- 0.286 1.161 0.502 RESID 90 (R): -0.795 0.191 ----- -0.776 0.586 -0.060 RESID 91 (K): 3.288 -0.199 ----- 1.306 -1.419 -0.040 DATA CS_STAT_INFO N RMS: 3.939 ppm Count: 61 Average Difference: -0.797 +/- 3.890 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 70 Average Difference: -0.024 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 68 Average Difference: -0.169 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 64 Average Difference: -0.252 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 61 Average Difference: -0.239 +/- 0.554 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.473 -0.143 RESID 24 (S): CA 58.130 58.130 57.748 0.382 RESID 24 (S): CB 63.870 63.870 64.561 -0.691 RESID 25 (Y): N 122.160 122.160 120.243 1.917 RESID 25 (Y): HA 4.530 4.530 4.677 -0.147 RESID 25 (Y): CA 58.420 58.420 57.149 1.271 RESID 25 (Y): CB 38.570 38.570 37.509 1.061 RESID 25 (Y): H 8.310 8.310 8.482 -0.172 RESID 26 (G): N 111.370 111.370 108.991 2.379 RESID 26 (G): CA 45.330 45.330 45.013 0.317 RESID 26 (G): H 8.300 8.300 8.257 0.043 RESID 27 (Q): N 118.910 118.910 120.165 -1.255 RESID 27 (Q): HA 4.510 4.510 4.034 0.476 RESID 27 (Q): CA 55.240 55.240 55.987 -0.747 RESID 27 (Q): CB 29.800 29.800 27.961 1.839 RESID 27 (Q): H 8.050 8.050 8.665 -0.615 RESID 28 (S): N 119.460 119.460 116.337 3.123 RESID 28 (S): HA 4.810 4.810 5.093 -0.283 RESID 28 (S): CA 57.710 57.710 56.783 0.926 RESID 28 (S): CB 65.530 65.530 66.131 -0.601 RESID 28 (S): H 8.800 8.800 8.264 0.536 RESID 29 (C): N 122.160 122.160 119.543 2.617 RESID 29 (C): HA 4.130 4.130 4.350 -0.220 RESID 29 (C): CA 60.620 60.620 61.521 -0.901 RESID 29 (C): CB 32.770 32.770 28.504 4.266 RESID 29 (C): H 8.390 8.390 8.566 -0.176 RESID 30 (C): N 122.320 122.320 120.211 2.109 RESID 30 (C): HA 4.530 4.530 4.768 -0.237 RESID 30 (C): CA 58.810 58.810 58.231 0.579 RESID 30 (C): CB 28.910 28.910 27.875 1.035 RESID 30 (C): H 8.340 8.340 8.652 -0.312 RESID 31 (L): N 122.390 122.390 121.822 0.568 RESID 31 (L): HA 4.640 4.640 4.827 -0.187 RESID 31 (L): CA 55.440 55.440 54.659 0.781 RESID 31 (L): CB 43.490 43.490 43.023 0.467 RESID 31 (L): H 8.460 8.460 7.190 1.270 RESID 32 (I): N 118.890 118.890 118.153 0.737 RESID 32 (I): HA 4.200 4.200 4.780 -0.580 RESID 32 (I): CA 60.440 60.440 60.103 0.337 RESID 32 (I): CB 39.890 39.890 41.608 -1.718 RESID 32 (I): H 8.680 8.680 8.281 0.399 RESID 33 (E): N 128.400 128.400 126.291 2.109 RESID 33 (E): HA 5.080 5.080 5.298 -0.218 RESID 33 (E): CA 54.120 54.120 54.536 -0.416 RESID 33 (E): CB 32.080 32.080 33.517 -1.437 RESID 33 (E): H 8.640 8.640 8.973 -0.333 RESID 34 (D): N 130.390 130.390 126.749 3.641 RESID 34 (D): HA 4.310 4.310 4.308 0.002 RESID 34 (D): CA 55.150 55.150 56.070 -0.920 RESID 34 (D): CB 40.050 40.050 40.776 -0.726 RESID 34 (D): H 9.540 9.540 8.837 0.703 RESID 35 (G): N 126.620 126.620 103.394 23.226 RESID 35 (G): CA 45.480 45.480 44.882 0.598 RESID 35 (G): H 8.370 8.370 8.312 0.058 RESID 36 (E): N 120.860 120.860 122.132 -1.272 RESID 36 (E): HA 4.670 4.670 4.279 0.391 RESID 36 (E): CA 54.350 54.350 55.467 -1.117 RESID 36 (E): CB 31.630 31.630 30.428 1.202 RESID 36 (E): H 7.820 7.820 7.775 0.045 RESID 37 (R): N 129.790 129.790 127.435 2.355 RESID 37 (R): HA 4.200 4.200 4.305 -0.105 RESID 37 (R): CA 56.440 56.440 54.423 2.017 RESID 37 (R): CB 29.710 29.710 29.296 0.414 RESID 37 (R): H 8.930 8.930 8.501 0.429 RESID 38 (C): N 130.950 130.950 127.013 3.937 RESID 38 (C): HA 4.450 4.450 4.360 0.090 RESID 38 (C): CA 60.560 60.560 60.022 0.538 RESID 38 (C): CB 31.250 31.250 27.983 3.267 RESID 38 (C): H 9.050 9.050 8.437 0.613 RESID 39 (V): N 118.270 118.270 121.350 -3.080 RESID 39 (V): HA 4.710 4.710 4.500 0.210 RESID 39 (V): CA 60.340 60.340 61.052 -0.712 RESID 39 (V): CB 31.290 31.290 32.288 -0.998 RESID 39 (V): H 8.060 8.060 8.086 -0.026 RESID 40 (R): N 127.360 127.360 123.010 4.350 RESID 40 (R): HA 4.430 4.430 4.356 0.074 RESID 40 (R): CA 56.150 56.150 54.751 1.399 RESID 40 (R): CB 29.210 29.210 29.838 -0.628 RESID 40 (R): H 8.950 8.950 7.790 1.160 RESID 41 (P): HA 4.430 4.430 4.508 -0.078 RESID 41 (P): CA 62.690 62.690 62.901 -0.211 RESID 41 (P): CB 32.010 32.010 32.128 -0.118 RESID 42 (A): N 124.260 124.260 125.452 -1.192 RESID 42 (A): HA 3.620 3.620 4.773 -1.153 RESID 42 (A): CA 52.930 52.930 50.803 2.127 RESID 42 (A): CB 19.130 19.130 20.736 -1.606 RESID 42 (A): H 8.410 8.410 8.271 0.139 RESID 43 (G): N 112.690 112.690 108.865 3.825 RESID 43 (G): CA 44.240 44.240 45.327 -1.087 RESID 43 (G): H 8.090 8.090 8.446 -0.356 RESID 44 (N): N 116.980 116.980 119.550 -2.570 RESID 44 (N): HA 4.690 4.690 4.657 0.033 RESID 44 (N): CA 53.420 53.420 52.919 0.501 RESID 44 (N): CB 39.370 39.370 37.154 2.216 RESID 44 (N): H 8.720 8.720 8.627 0.093 RESID 45 (A): N 124.240 124.240 122.043 2.197 RESID 45 (A): HA 4.640 4.640 4.866 -0.226 RESID 45 (A): CA 52.240 52.240 51.279 0.961 RESID 45 (A): CB 19.540 19.540 21.214 -1.674 RESID 45 (A): H 8.770 8.770 7.952 0.818 RESID 46 (S): N 111.670 111.670 118.617 -6.947 RESID 46 (S): HA 5.300 5.300 4.840 0.460 RESID 46 (S): CA 56.580 56.580 56.497 0.083 RESID 46 (S): CB 66.490 66.490 65.830 0.660 RESID 46 (S): H 8.060 8.060 8.502 -0.442 RESID 47 (F): HA 4.520 4.520 4.681 -0.161 RESID 47 (F): CA 57.000 57.000 56.412 0.588 RESID 47 (F): CB 38.360 38.360 39.055 -0.695 RESID 48 (S): N 116.970 116.970 118.487 -1.517 RESID 48 (S): HA 4.440 4.440 4.425 0.015 RESID 48 (S): CA 56.950 56.950 57.859 -0.909 RESID 48 (S): CB 65.810 65.810 64.210 1.600 RESID 48 (S): H 7.100 7.100 7.940 -0.840 RESID 49 (K): N 120.650 120.650 126.056 -5.406 RESID 49 (K): HA 3.900 3.900 3.925 -0.025 RESID 49 (K): CA 59.570 59.570 59.631 -0.061 RESID 49 (K): CB 31.790 31.790 32.218 -0.428 RESID 49 (K): H 8.770 8.770 8.814 -0.044 RESID 50 (R): N 118.240 118.240 118.508 -0.268 RESID 50 (R): HA 4.040 4.040 4.037 0.003 RESID 50 (R): CA 59.070 59.070 58.424 0.646 RESID 50 (R): CB 30.080 30.080 29.732 0.348 RESID 50 (R): H 8.040 8.040 8.049 -0.009 RESID 51 (V): N 121.680 121.680 118.819 2.861 RESID 51 (V): HA 3.590 3.590 3.593 -0.003 RESID 51 (V): CA 65.940 65.940 65.211 0.729 RESID 51 (V): CB 31.620 31.620 31.464 0.156 RESID 51 (V): H 7.350 7.350 8.120 -0.770 RESID 52 (Q): N 119.680 119.680 118.900 0.780 RESID 52 (Q): HA 3.570 3.570 3.884 -0.314 RESID 52 (Q): CA 59.210 59.210 58.875 0.335 RESID 52 (Q): CB 28.620 28.620 28.122 0.498 RESID 52 (Q): H 8.210 8.210 7.488 0.722 RESID 53 (K): N 118.080 118.080 119.304 -1.224 RESID 53 (K): HA 4.160 4.160 3.954 0.206 RESID 53 (K): CA 58.670 58.670 59.544 -0.875 RESID 53 (K): CB 32.120 32.120 31.811 0.309 RESID 53 (K): H 7.960 7.960 7.766 0.194 RESID 54 (S): N 115.450 115.450 113.781 1.669 RESID 54 (S): HA 4.370 4.370 4.200 0.170 RESID 54 (S): CA 61.330 61.330 61.246 0.084 RESID 54 (S): CB 63.690 63.690 62.847 0.842 RESID 54 (S): H 7.800 7.800 7.820 -0.020 RESID 55 (I): N 117.670 117.670 118.567 -0.897 RESID 55 (I): HA 4.060 4.060 3.970 0.090 RESID 55 (I): CA 63.330 63.330 63.637 -0.307 RESID 55 (I): CB 38.980 38.980 38.639 0.341 RESID 55 (I): H 7.840 7.840 7.322 0.518 RESID 56 (S): N 115.650 115.650 117.002 -1.352 RESID 56 (S): HA 4.490 4.490 4.110 0.380 RESID 56 (S): CA 60.220 60.220 61.726 -1.506 RESID 56 (S): CB 63.000 63.000 63.243 -0.243 RESID 56 (S): H 8.060 8.060 8.619 -0.559 RESID 57 (Q): N 121.830 121.830 119.131 2.699 RESID 57 (Q): HA 4.200 4.200 4.173 0.027 RESID 57 (Q): CA 58.310 58.310 57.630 0.680 RESID 57 (Q): CB 28.850 28.850 28.631 0.219 RESID 57 (Q): H 8.620 8.620 7.977 0.643 RESID 58 (K): N 116.960 116.960 117.118 -0.158 RESID 58 (K): HA 4.290 4.290 4.423 -0.133 RESID 58 (K): CA 56.920 56.920 55.268 1.652 RESID 58 (K): CB 32.900 32.900 33.651 -0.751 RESID 58 (K): H 7.950 7.950 7.733 0.217 RESID 59 (K): N 116.960 116.960 119.585 -2.625 RESID 59 (K): HA 4.120 4.120 3.912 0.208 RESID 59 (K): CA 57.090 57.090 56.711 0.380 RESID 59 (K): CB 30.080 30.080 30.403 -0.323 RESID 59 (K): H 7.950 7.950 7.965 -0.015 RESID 60 (L): N 117.540 117.540 119.023 -1.483 RESID 60 (L): HA 4.480 4.480 4.303 0.177 RESID 60 (L): CA 54.500 54.500 55.126 -0.626 RESID 60 (L): CB 42.840 42.840 42.687 0.153 RESID 60 (L): H 7.930 7.930 7.386 0.544 RESID 61 (K): HA 4.390 4.390 4.212 0.178 RESID 61 (K): CA 55.540 55.540 56.588 -1.048 RESID 61 (K): CB 30.050 30.050 30.648 -0.598 RESID 62 (L): N 120.000 120.000 121.707 -1.707 RESID 62 (L): HA 5.250 5.250 5.197 0.052 RESID 62 (L): CA 53.080 53.080 53.854 -0.774 RESID 62 (L): CB 45.760 45.760 43.633 2.127 RESID 62 (L): H 7.470 7.470 7.821 -0.351 RESID 63 (D): N 121.730 121.730 124.278 -2.548 RESID 63 (D): HA 4.860 4.860 4.959 -0.099 RESID 63 (D): CA 51.890 51.890 52.599 -0.709 RESID 63 (D): CB 44.910 44.910 45.134 -0.224 RESID 63 (D): H 8.620 8.620 8.837 -0.217 RESID 64 (I): N 118.120 118.120 119.556 -1.436 RESID 64 (I): HA 4.210 4.210 4.463 -0.253 RESID 64 (I): CA 60.430 60.430 58.772 1.659 RESID 64 (I): CB 40.420 40.420 39.412 1.008 RESID 64 (I): H 8.650 8.650 8.278 0.372 RESID 65 (D): N 124.550 124.550 128.778 -4.228 RESID 65 (D): HA 4.570 4.570 4.474 0.096 RESID 65 (D): CA 53.310 53.310 54.267 -0.957 RESID 65 (D): CB 40.440 40.440 41.714 -1.274 RESID 65 (D): H 8.630 8.630 8.711 -0.081 RESID 66 (K): N 125.970 125.970 126.332 -0.362 RESID 66 (K): HA 4.040 4.040 4.273 -0.233 RESID 66 (K): CA 58.140 58.140 56.884 1.256 RESID 66 (K): CB 31.990 31.990 32.253 -0.263 RESID 66 (K): H 8.590 8.590 8.653 -0.063 RESID 67 (S): N 114.980 114.980 115.021 -0.041 RESID 67 (S): HA 4.320 4.320 4.230 0.090 RESID 67 (S): CA 60.330 60.330 61.253 -0.923 RESID 67 (S): CB 63.710 63.710 63.382 0.328 RESID 67 (S): H 8.760 8.760 8.645 0.115 RESID 68 (V): HA 4.250 4.250 4.095 0.155 RESID 68 (V): CA 62.150 62.150 61.946 0.204 RESID 68 (V): CB 31.900 31.900 32.309 -0.409 RESID 69 (R): CA 56.960 56.960 57.694 -0.734 RESID 70 (H): N 116.270 116.270 116.353 -0.083 RESID 70 (H): HA 4.760 4.760 4.487 0.273 RESID 70 (H): CA 55.360 55.360 55.917 -0.557 RESID 70 (H): CB 33.100 33.100 30.445 2.655 RESID 70 (H): H 7.390 7.390 7.703 -0.313 RESID 71 (L): N 120.200 120.200 122.828 -2.628 RESID 71 (L): HA 5.060 5.060 4.550 0.510 RESID 71 (L): CA 54.070 54.070 54.189 -0.119 RESID 71 (L): CB 42.710 42.710 40.408 2.302 RESID 71 (L): H 7.970 7.970 8.507 -0.537 RESID 72 (Y): HA 5.030 5.030 4.880 0.150 RESID 72 (Y): CA 59.990 59.990 57.446 2.544 RESID 72 (Y): CB 39.440 39.440 41.653 -2.213 RESID 73 (I): N 112.940 112.940 113.564 -0.624 RESID 73 (I): HA 6.080 6.080 4.864 1.216 RESID 73 (I): CA 58.090 58.090 58.546 -0.456 RESID 73 (I): CB 41.820 41.820 42.579 -0.759 RESID 73 (I): H 8.450 8.450 8.386 0.064 RESID 74 (C): N 124.730 124.730 117.825 6.905 RESID 74 (C): HA 5.080 5.080 5.269 -0.189 RESID 74 (C): CA 57.670 57.670 56.855 0.815 RESID 74 (C): CB 33.330 33.330 30.738 2.592 RESID 74 (C): H 9.830 9.830 8.395 1.435 RESID 75 (D): N 120.990 120.990 122.187 -1.197 RESID 75 (D): HA 4.590 4.590 4.337 0.253 RESID 75 (D): CA 57.320 57.320 57.531 -0.211 RESID 75 (D): CB 39.670 39.670 40.140 -0.470 RESID 75 (D): H 9.090 9.090 8.913 0.177 RESID 76 (F): N 122.470 122.470 121.493 0.977 RESID 76 (F): HA 4.230 4.230 4.198 0.032 RESID 76 (F): CA 62.030 62.030 61.428 0.601 RESID 76 (F): CB 38.190 38.190 39.105 -0.915 RESID 76 (F): H 8.330 8.330 8.214 0.116 RESID 77 (H): N 124.580 124.580 117.977 6.603 RESID 77 (H): HA 4.280 4.280 4.283 -0.003 RESID 77 (H): CA 63.880 63.880 59.566 4.314 RESID 77 (H): CB 29.600 29.600 30.052 -0.452 RESID 77 (H): H 10.300 10.300 7.812 2.488 RESID 78 (K): N 122.930 122.930 120.586 2.344 RESID 78 (K): HA 3.860 3.860 3.937 -0.077 RESID 78 (K): CA 60.550 60.550 60.420 0.130 RESID 78 (K): CB 32.040 32.040 32.454 -0.414 RESID 78 (K): H 8.960 8.960 8.387 0.573 RESID 79 (N): N 116.670 116.670 117.977 -1.307 RESID 79 (N): HA 4.420 4.420 4.662 -0.242 RESID 79 (N): CA 56.030 56.030 55.901 0.129 RESID 79 (N): CB 38.100 38.100 38.404 -0.304 RESID 79 (N): H 8.230 8.230 7.961 0.269 RESID 80 (F): N 122.600 122.600 121.382 1.218 RESID 80 (F): HA 4.180 4.180 4.106 0.074 RESID 80 (F): CA 60.700 60.700 61.398 -0.698 RESID 80 (F): CB 39.840 39.840 39.063 0.777 RESID 80 (F): H 8.200 8.200 8.258 -0.058 RESID 81 (I): N 118.240 118.240 118.193 0.047 RESID 81 (I): HA 3.320 3.320 3.433 -0.113 RESID 81 (I): CA 65.160 65.160 65.066 0.094 RESID 81 (I): CB 38.440 38.440 37.604 0.836 RESID 81 (I): H 8.520 8.520 8.076 0.444 RESID 82 (Q): N 116.370 116.370 118.892 -2.522 RESID 82 (Q): HA 4.100 4.100 3.904 0.196 RESID 82 (Q): CA 57.710 57.710 59.135 -1.425 RESID 82 (Q): CB 28.710 28.710 28.566 0.144 RESID 82 (Q): H 7.670 7.670 7.819 -0.149 RESID 83 (S): N 114.440 114.440 115.965 -1.525 RESID 83 (S): HA 4.300 4.300 4.111 0.189 RESID 83 (S): CA 60.130 60.130 61.678 -1.548 RESID 83 (S): CB 63.570 63.570 63.035 0.535 RESID 83 (S): H 7.810 7.810 8.458 -0.648 RESID 84 (V): N 120.750 120.750 117.813 2.937 RESID 84 (V): HA 3.970 3.970 3.814 0.156 RESID 84 (V): CA 63.430 63.430 64.935 -1.505 RESID 84 (V): CB 31.960 31.960 30.883 1.077 RESID 84 (V): H 7.790 7.790 7.585 0.205 RESID 85 (R): N 122.090 122.090 120.214 1.876 RESID 85 (R): HA 4.240 4.240 4.071 0.169 RESID 85 (R): CA 56.850 56.850 58.538 -1.688 RESID 85 (R): CB 30.720 30.720 30.389 0.331 RESID 85 (R): H 8.090 8.090 7.443 0.647 RESID 86 (N): N 118.510 118.510 117.657 0.853 RESID 86 (N): HA 4.690 4.690 4.587 0.103 RESID 86 (N): CA 53.380 53.380 54.893 -1.513 RESID 86 (N): CB 38.950 38.950 38.891 0.059 RESID 86 (N): H 8.220 8.220 8.120 0.100 RESID 87 (K): N 121.600 121.600 118.087 3.513 RESID 87 (K): HA 4.310 4.310 3.826 0.484 RESID 87 (K): CA 56.590 56.590 56.744 -0.154 RESID 87 (K): CB 32.870 32.870 31.313 1.557 RESID 87 (K): H 8.150 8.150 7.628 0.522 RESID 88 (R): N 121.920 121.920 119.050 2.870 RESID 88 (R): HA 4.330 4.330 4.109 0.221 RESID 88 (R): CA 56.110 56.110 56.889 -0.779 RESID 88 (R): CB 30.870 30.870 30.370 0.500 RESID 88 (R): H 8.250 8.250 8.021 0.229 RESID 89 (K): N 123.020 123.020 124.353 -1.333 RESID 89 (K): HA 4.320 4.320 4.014 0.306 RESID 89 (K): CA 56.330 56.330 58.340 -2.010 RESID 89 (K): CB 33.140 33.140 32.742 0.398 RESID 89 (K): H 8.320 8.320 8.509 -0.189 RESID 90 (R): N 122.970 122.970 116.232 6.738 RESID 90 (R): HA 4.360 4.360 4.419 -0.059 RESID 90 (R): CA 56.100 56.100 55.048 1.052 RESID 90 (R): CB 31.210 31.210 31.432 -0.222 RESID 90 (R): H 8.360 8.360 7.470 0.890 RESID 91 (K): N 123.680 123.680 121.099 2.581 RESID 91 (K): HA 4.380 4.380 4.559 -0.179 RESID 91 (K): CA 56.620 56.620 57.373 -0.753 RESID 91 (K): CB 33.070 33.070 33.444 -0.374 RESID 91 (K): H 8.450 8.450 8.854 -0.404 N HA C CA CB H RESID 25 (Y): 1.917 -0.147 ----- 1.271 1.061 -0.172 RESID 26 (G): 2.379 ----- ----- 0.317 ----- 0.043 RESID 27 (Q): -1.255 0.476 ----- -0.747 1.839 -0.615 RESID 28 (S): 3.123 -0.283 ----- 0.926 -0.601 0.536 RESID 29 (C): 2.617 -0.220 ----- -0.901 4.266 -0.176 RESID 30 (C): 2.109 -0.237 ----- 0.579 1.035 -0.312 RESID 31 (L): 0.568 -0.187 ----- 0.781 0.467 1.270 RESID 32 (I): 0.737 -0.580 ----- 0.337 -1.718 0.399 RESID 33 (E): 2.109 -0.218 ----- -0.416 -1.437 -0.333 RESID 34 (D): 3.641 0.002 ----- -0.920 -0.726 0.703 RESID 35 (G): 23.226 ----- ----- 0.598 ----- 0.058 RESID 36 (E): -1.272 0.391 ----- -1.117 1.202 0.045 RESID 37 (R): 2.355 -0.105 ----- 2.017 0.414 0.429 RESID 38 (C): 3.937 0.090 ----- 0.538 3.267 0.613 RESID 39 (V): -3.080 0.210 ----- -0.712 -0.998 -0.026 RESID 40 (R): 4.350 0.074 ----- 1.399 -0.628 1.160 RESID 41 (P): ----- -0.078 ----- -0.211 -0.118 ----- RESID 42 (A): -1.192 -1.153 ----- 2.127 -1.606 0.139 RESID 43 (G): 3.825 ----- ----- -1.087 ----- -0.356 RESID 44 (N): -2.570 0.033 ----- 0.501 2.216 0.093 RESID 45 (A): 2.197 -0.226 ----- 0.961 -1.674 0.818 RESID 46 (S): -6.947 0.460 ----- 0.083 0.660 -0.442 RESID 47 (F): ----- -0.161 ----- 0.588 -0.695 ----- RESID 48 (S): -1.517 0.015 ----- -0.909 1.600 -0.840 RESID 49 (K): -5.406 -0.025 ----- -0.061 -0.428 -0.044 RESID 50 (R): -0.268 0.003 ----- 0.646 0.348 -0.009 RESID 51 (V): 2.861 -0.003 ----- 0.729 0.156 -0.770 RESID 52 (Q): 0.780 -0.314 ----- 0.335 0.498 0.722 RESID 53 (K): -1.224 0.206 ----- -0.875 0.309 0.194 RESID 54 (S): 1.669 0.170 ----- 0.084 0.842 -0.020 RESID 55 (I): -0.897 0.090 ----- -0.307 0.341 0.518 RESID 56 (S): -1.352 0.380 ----- -1.506 -0.243 -0.559 RESID 57 (Q): 2.699 0.027 ----- 0.680 0.219 0.643 RESID 58 (K): -0.158 -0.133 ----- 1.652 -0.751 0.217 RESID 59 (K): -2.625 0.208 ----- 0.380 -0.323 -0.015 RESID 60 (L): -1.483 0.177 ----- -0.626 0.153 0.544 RESID 61 (K): ----- 0.178 ----- -1.048 -0.598 ----- RESID 62 (L): -1.707 0.052 ----- -0.774 2.127 -0.351 RESID 63 (D): -2.548 -0.099 ----- -0.709 -0.224 -0.217 RESID 64 (I): -1.436 -0.253 ----- 1.659 1.008 0.372 RESID 65 (D): -4.228 0.096 ----- -0.957 -1.274 -0.081 RESID 66 (K): -0.362 -0.233 ----- 1.256 -0.263 -0.063 RESID 67 (S): -0.041 0.090 ----- -0.923 0.328 0.115 RESID 68 (V): ----- 0.155 ----- 0.204 -0.409 ----- RESID 69 (R): ----- ----- ----- -0.734 ----- ----- RESID 70 (H): -0.083 0.273 ----- -0.557 2.655 -0.313 RESID 71 (L): -2.628 0.510 ----- -0.119 2.302 -0.537 RESID 72 (Y): ----- 0.150 ----- 2.544 -2.213 ----- RESID 73 (I): -0.624 1.216 ----- -0.456 -0.759 0.064 RESID 74 (C): 6.905 -0.189 ----- 0.815 2.592 1.435 RESID 75 (D): -1.197 0.253 ----- -0.211 -0.470 0.177 RESID 76 (F): 0.977 0.032 ----- 0.601 -0.915 0.116 RESID 77 (H): 6.603 -0.003 ----- 4.314 -0.452 2.488 RESID 78 (K): 2.344 -0.077 ----- 0.130 -0.414 0.573 RESID 79 (N): -1.307 -0.242 ----- 0.129 -0.304 0.269 RESID 80 (F): 1.218 0.074 ----- -0.698 0.777 -0.058 RESID 81 (I): 0.047 -0.113 ----- 0.094 0.836 0.444 RESID 82 (Q): -2.522 0.196 ----- -1.425 0.144 -0.149 RESID 83 (S): -1.525 0.189 ----- -1.548 0.535 -0.648 RESID 84 (V): 2.937 0.156 ----- -1.505 1.077 0.205 RESID 85 (R): 1.876 0.169 ----- -1.688 0.331 0.647 RESID 86 (N): 0.853 0.103 ----- -1.513 0.059 0.100 RESID 87 (K): 3.513 0.484 ----- -0.154 1.557 0.522 RESID 88 (R): 2.870 0.221 ----- -0.779 0.500 0.229 RESID 89 (K): -1.333 0.306 ----- -2.010 0.398 -0.189 RESID 90 (R): 6.738 -0.059 ----- 1.052 -0.222 0.890 RESID 91 (K): 2.581 -0.179 ----- -0.753 -0.374 -0.404 DATA CS_STAT_INFO N RMS: 4.080 ppm Count: 61 Average Difference: -0.882 +/- 4.017 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 70 Average Difference: -0.053 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 68 Average Difference: -0.026 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 64 Average Difference: -0.259 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 61 Average Difference: -0.165 +/- 0.570 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.544 -0.214 RESID 24 (S): CA 58.130 58.130 58.763 -0.632 RESID 24 (S): CB 63.870 63.870 64.096 -0.226 RESID 25 (Y): N 122.160 122.160 123.869 -1.709 RESID 25 (Y): HA 4.530 4.530 4.522 0.008 RESID 25 (Y): CA 58.420 58.420 58.239 0.181 RESID 25 (Y): CB 38.570 38.570 38.647 -0.077 RESID 25 (Y): H 8.310 8.310 9.168 -0.858 RESID 26 (G): N 111.370 111.370 106.890 4.480 RESID 26 (G): CA 45.330 45.330 45.097 0.233 RESID 26 (G): H 8.300 8.300 8.018 0.282 RESID 27 (Q): N 118.910 118.910 119.170 -0.260 RESID 27 (Q): HA 4.510 4.510 4.658 -0.148 RESID 27 (Q): CA 55.240 55.240 54.041 1.199 RESID 27 (Q): CB 29.800 29.800 30.901 -1.101 RESID 27 (Q): H 8.050 8.050 8.065 -0.015 RESID 28 (S): N 119.460 119.460 114.740 4.720 RESID 28 (S): HA 4.810 4.810 4.975 -0.165 RESID 28 (S): CA 57.710 57.710 57.112 0.598 RESID 28 (S): CB 65.530 65.530 65.540 -0.009 RESID 28 (S): H 8.800 8.800 8.246 0.554 RESID 29 (C): N 122.160 122.160 118.683 3.477 RESID 29 (C): HA 4.130 4.130 4.410 -0.280 RESID 29 (C): CA 60.620 60.620 61.712 -1.092 RESID 29 (C): CB 32.770 32.770 28.982 3.788 RESID 29 (C): H 8.390 8.390 8.454 -0.064 RESID 30 (C): N 122.320 122.320 119.281 3.039 RESID 30 (C): HA 4.530 4.530 4.732 -0.202 RESID 30 (C): CA 58.810 58.810 57.961 0.849 RESID 30 (C): CB 28.910 28.910 27.705 1.205 RESID 30 (C): H 8.340 8.340 8.550 -0.210 RESID 31 (L): N 122.390 122.390 121.422 0.968 RESID 31 (L): HA 4.640 4.640 4.852 -0.212 RESID 31 (L): CA 55.440 55.440 54.539 0.901 RESID 31 (L): CB 43.490 43.490 42.852 0.638 RESID 31 (L): H 8.460 8.460 7.157 1.303 RESID 32 (I): N 118.890 118.890 117.193 1.697 RESID 32 (I): HA 4.200 4.200 4.701 -0.501 RESID 32 (I): CA 60.440 60.440 60.080 0.360 RESID 32 (I): CB 39.890 39.890 41.940 -2.050 RESID 32 (I): H 8.680 8.680 8.458 0.222 RESID 33 (E): N 128.400 128.400 126.494 1.906 RESID 33 (E): HA 5.080 5.080 5.087 -0.007 RESID 33 (E): CA 54.120 54.120 55.096 -0.976 RESID 33 (E): CB 32.080 32.080 32.456 -0.376 RESID 33 (E): H 8.640 8.640 8.448 0.192 RESID 34 (D): N 130.390 130.390 127.005 3.385 RESID 34 (D): HA 4.310 4.310 4.296 0.014 RESID 34 (D): CA 55.150 55.150 55.934 -0.784 RESID 34 (D): CB 40.050 40.050 40.651 -0.601 RESID 34 (D): H 9.540 9.540 8.802 0.738 RESID 35 (G): N 126.620 126.620 104.209 22.411 RESID 35 (G): CA 45.480 45.480 44.924 0.556 RESID 35 (G): H 8.370 8.370 8.157 0.213 RESID 36 (E): N 120.860 120.860 123.747 -2.887 RESID 36 (E): HA 4.670 4.670 4.176 0.494 RESID 36 (E): CA 54.350 54.350 55.553 -1.203 RESID 36 (E): CB 31.630 31.630 29.621 2.009 RESID 36 (E): H 7.820 7.820 7.911 -0.091 RESID 37 (R): N 129.790 129.790 127.363 2.427 RESID 37 (R): HA 4.200 4.200 4.320 -0.120 RESID 37 (R): CA 56.440 56.440 55.026 1.414 RESID 37 (R): CB 29.710 29.710 28.379 1.331 RESID 37 (R): H 8.930 8.930 8.156 0.774 RESID 38 (C): N 130.950 130.950 125.179 5.771 RESID 38 (C): HA 4.450 4.450 4.251 0.199 RESID 38 (C): CA 60.560 60.560 60.333 0.227 RESID 38 (C): CB 31.250 31.250 28.267 2.983 RESID 38 (C): H 9.050 9.050 8.408 0.642 RESID 39 (V): N 118.270 118.270 121.195 -2.925 RESID 39 (V): HA 4.710 4.710 4.422 0.288 RESID 39 (V): CA 60.340 60.340 60.855 -0.515 RESID 39 (V): CB 31.290 31.290 31.971 -0.680 RESID 39 (V): H 8.060 8.060 8.378 -0.318 RESID 40 (R): N 127.360 127.360 122.809 4.551 RESID 40 (R): HA 4.430 4.430 4.404 0.026 RESID 40 (R): CA 56.150 56.150 54.327 1.823 RESID 40 (R): CB 29.210 29.210 29.546 -0.336 RESID 40 (R): H 8.950 8.950 7.691 1.259 RESID 41 (P): HA 4.430 4.430 4.557 -0.127 RESID 41 (P): CA 62.690 62.690 62.559 0.131 RESID 41 (P): CB 32.010 32.010 32.164 -0.155 RESID 42 (A): N 124.260 124.260 127.346 -3.086 RESID 42 (A): HA 3.620 3.620 4.453 -0.833 RESID 42 (A): CA 52.930 52.930 52.048 0.882 RESID 42 (A): CB 19.130 19.130 19.898 -0.768 RESID 42 (A): H 8.410 8.410 7.678 0.732 RESID 43 (G): N 112.690 112.690 110.201 2.489 RESID 43 (G): CA 44.240 44.240 43.762 0.478 RESID 43 (G): H 8.090 8.090 7.990 0.100 RESID 44 (N): N 116.980 116.980 120.641 -3.661 RESID 44 (N): HA 4.690 4.690 4.712 -0.022 RESID 44 (N): CA 53.420 53.420 53.127 0.293 RESID 44 (N): CB 39.370 39.370 36.650 2.720 RESID 44 (N): H 8.720 8.720 8.655 0.065 RESID 45 (A): N 124.240 124.240 122.998 1.242 RESID 45 (A): HA 4.640 4.640 4.774 -0.134 RESID 45 (A): CA 52.240 52.240 51.654 0.586 RESID 45 (A): CB 19.540 19.540 21.728 -2.188 RESID 45 (A): H 8.770 8.770 8.050 0.720 RESID 46 (S): N 111.670 111.670 117.143 -5.473 RESID 46 (S): HA 5.300 5.300 4.769 0.531 RESID 46 (S): CA 56.580 56.580 56.836 -0.256 RESID 46 (S): CB 66.490 66.490 65.629 0.861 RESID 46 (S): H 8.060 8.060 8.324 -0.264 RESID 47 (F): HA 4.520 4.520 4.519 0.001 RESID 47 (F): CA 57.000 57.000 56.964 0.036 RESID 47 (F): CB 38.360 38.360 38.435 -0.075 RESID 48 (S): N 116.970 116.970 119.124 -2.154 RESID 48 (S): HA 4.440 4.440 4.375 0.065 RESID 48 (S): CA 56.950 56.950 58.335 -1.385 RESID 48 (S): CB 65.810 65.810 63.901 1.909 RESID 48 (S): H 7.100 7.100 7.707 -0.607 RESID 49 (K): N 120.650 120.650 126.588 -5.938 RESID 49 (K): HA 3.900 3.900 3.917 -0.017 RESID 49 (K): CA 59.570 59.570 59.553 0.017 RESID 49 (K): CB 31.790 31.790 32.474 -0.684 RESID 49 (K): H 8.770 8.770 8.844 -0.074 RESID 50 (R): N 118.240 118.240 118.113 0.127 RESID 50 (R): HA 4.040 4.040 4.045 -0.005 RESID 50 (R): CA 59.070 59.070 58.517 0.553 RESID 50 (R): CB 30.080 30.080 29.893 0.187 RESID 50 (R): H 8.040 8.040 7.994 0.046 RESID 51 (V): N 121.680 121.680 118.627 3.053 RESID 51 (V): HA 3.590 3.590 3.539 0.051 RESID 51 (V): CA 65.940 65.940 65.625 0.315 RESID 51 (V): CB 31.620 31.620 31.107 0.513 RESID 51 (V): H 7.350 7.350 8.167 -0.817 RESID 52 (Q): N 119.680 119.680 117.848 1.832 RESID 52 (Q): HA 3.570 3.570 3.944 -0.374 RESID 52 (Q): CA 59.210 59.210 59.125 0.085 RESID 52 (Q): CB 28.620 28.620 28.059 0.561 RESID 52 (Q): H 8.210 8.210 7.935 0.275 RESID 53 (K): N 118.080 118.080 119.808 -1.728 RESID 53 (K): HA 4.160 4.160 3.932 0.228 RESID 53 (K): CA 58.670 58.670 59.878 -1.208 RESID 53 (K): CB 32.120 32.120 31.926 0.194 RESID 53 (K): H 7.960 7.960 7.681 0.279 RESID 54 (S): N 115.450 115.450 114.563 0.887 RESID 54 (S): HA 4.370 4.370 4.158 0.212 RESID 54 (S): CA 61.330 61.330 61.253 0.077 RESID 54 (S): CB 63.690 63.690 62.820 0.870 RESID 54 (S): H 7.800 7.800 7.713 0.087 RESID 55 (I): N 117.670 117.670 119.087 -1.417 RESID 55 (I): HA 4.060 4.060 3.812 0.248 RESID 55 (I): CA 63.330 63.330 64.567 -1.237 RESID 55 (I): CB 38.980 38.980 38.223 0.757 RESID 55 (I): H 7.840 7.840 7.358 0.482 RESID 56 (S): N 115.650 115.650 116.416 -0.766 RESID 56 (S): HA 4.490 4.490 4.110 0.380 RESID 56 (S): CA 60.220 60.220 61.742 -1.522 RESID 56 (S): CB 63.000 63.000 62.937 0.063 RESID 56 (S): H 8.060 8.060 8.266 -0.206 RESID 57 (Q): N 121.830 121.830 119.792 2.038 RESID 57 (Q): HA 4.200 4.200 4.165 0.035 RESID 57 (Q): CA 58.310 58.310 57.825 0.485 RESID 57 (Q): CB 28.850 28.850 28.302 0.548 RESID 57 (Q): H 8.620 8.620 8.533 0.087 RESID 58 (K): N 116.960 116.960 120.121 -3.161 RESID 58 (K): HA 4.290 4.290 4.469 -0.179 RESID 58 (K): CA 56.920 56.920 54.716 2.204 RESID 58 (K): CB 32.900 32.900 33.895 -0.995 RESID 58 (K): H 7.950 7.950 7.955 -0.005 RESID 59 (K): N 116.960 116.960 120.905 -3.945 RESID 59 (K): HA 4.120 4.120 3.928 0.192 RESID 59 (K): CA 57.090 57.090 57.017 0.072 RESID 59 (K): CB 30.080 30.080 30.986 -0.906 RESID 59 (K): H 7.950 7.950 7.695 0.255 RESID 60 (L): N 117.540 117.540 121.650 -4.110 RESID 60 (L): HA 4.480 4.480 4.491 -0.011 RESID 60 (L): CA 54.500 54.500 54.791 -0.291 RESID 60 (L): CB 42.840 42.840 43.082 -0.242 RESID 60 (L): H 7.930 7.930 8.299 -0.369 RESID 61 (K): HA 4.390 4.390 4.487 -0.097 RESID 61 (K): CA 55.540 55.540 55.542 -0.002 RESID 61 (K): CB 30.050 30.050 32.959 -2.909 RESID 62 (L): N 120.000 120.000 121.091 -1.091 RESID 62 (L): HA 5.250 5.250 4.901 0.349 RESID 62 (L): CA 53.080 53.080 54.772 -1.692 RESID 62 (L): CB 45.760 45.760 42.266 3.494 RESID 62 (L): H 7.470 7.470 7.877 -0.407 RESID 63 (D): N 121.730 121.730 125.230 -3.500 RESID 63 (D): HA 4.860 4.860 4.836 0.024 RESID 63 (D): CA 51.890 51.890 52.005 -0.115 RESID 63 (D): CB 44.910 44.910 44.979 -0.069 RESID 63 (D): H 8.620 8.620 8.787 -0.167 RESID 64 (I): N 118.120 118.120 119.339 -1.219 RESID 64 (I): HA 4.210 4.210 4.372 -0.162 RESID 64 (I): CA 60.430 60.430 58.530 1.900 RESID 64 (I): CB 40.420 40.420 39.980 0.440 RESID 64 (I): H 8.650 8.650 8.221 0.429 RESID 65 (D): N 124.550 124.550 128.304 -3.754 RESID 65 (D): HA 4.570 4.570 4.509 0.061 RESID 65 (D): CA 53.310 53.310 53.817 -0.507 RESID 65 (D): CB 40.440 40.440 40.639 -0.199 RESID 65 (D): H 8.630 8.630 8.620 0.010 RESID 66 (K): N 125.970 125.970 125.379 0.591 RESID 66 (K): HA 4.040 4.040 4.168 -0.128 RESID 66 (K): CA 58.140 58.140 57.631 0.509 RESID 66 (K): CB 31.990 31.990 32.458 -0.468 RESID 66 (K): H 8.590 8.590 8.275 0.315 RESID 67 (S): N 114.980 114.980 115.627 -0.647 RESID 67 (S): HA 4.320 4.320 4.225 0.095 RESID 67 (S): CA 60.330 60.330 61.132 -0.802 RESID 67 (S): CB 63.710 63.710 63.250 0.460 RESID 67 (S): H 8.760 8.760 8.451 0.309 RESID 68 (V): HA 4.250 4.250 4.034 0.216 RESID 68 (V): CA 62.150 62.150 62.539 -0.389 RESID 68 (V): CB 31.900 31.900 31.977 -0.077 RESID 69 (R): CA 56.960 56.960 57.779 -0.819 RESID 70 (H): N 116.270 116.270 117.567 -1.297 RESID 70 (H): HA 4.760 4.760 4.568 0.192 RESID 70 (H): CA 55.360 55.360 54.716 0.644 RESID 70 (H): CB 33.100 33.100 30.596 2.504 RESID 70 (H): H 7.390 7.390 8.252 -0.862 RESID 71 (L): N 120.200 120.200 123.642 -3.442 RESID 71 (L): HA 5.060 5.060 4.482 0.578 RESID 71 (L): CA 54.070 54.070 54.254 -0.184 RESID 71 (L): CB 42.710 42.710 40.295 2.415 RESID 71 (L): H 7.970 7.970 8.486 -0.516 RESID 72 (Y): HA 5.030 5.030 4.902 0.128 RESID 72 (Y): CA 59.990 59.990 57.285 2.705 RESID 72 (Y): CB 39.440 39.440 41.992 -2.551 RESID 73 (I): N 112.940 112.940 113.921 -0.981 RESID 73 (I): HA 6.080 6.080 4.820 1.260 RESID 73 (I): CA 58.090 58.090 58.636 -0.546 RESID 73 (I): CB 41.820 41.820 42.441 -0.621 RESID 73 (I): H 8.450 8.450 8.124 0.326 RESID 74 (C): N 124.730 124.730 119.116 5.614 RESID 74 (C): HA 5.080 5.080 5.002 0.078 RESID 74 (C): CA 57.670 57.670 57.901 -0.231 RESID 74 (C): CB 33.330 33.330 29.509 3.821 RESID 74 (C): H 9.830 9.830 8.614 1.216 RESID 75 (D): N 120.990 120.990 123.218 -2.228 RESID 75 (D): HA 4.590 4.590 4.418 0.172 RESID 75 (D): CA 57.320 57.320 57.761 -0.441 RESID 75 (D): CB 39.670 39.670 40.737 -1.067 RESID 75 (D): H 9.090 9.090 9.113 -0.023 RESID 76 (F): N 122.470 122.470 119.546 2.924 RESID 76 (F): HA 4.230 4.230 4.191 0.039 RESID 76 (F): CA 62.030 62.030 62.048 -0.018 RESID 76 (F): CB 38.190 38.190 39.200 -1.010 RESID 76 (F): H 8.330 8.330 8.244 0.086 RESID 77 (H): N 124.580 124.580 118.225 6.355 RESID 77 (H): HA 4.280 4.280 4.380 -0.100 RESID 77 (H): CA 63.880 63.880 59.588 4.292 RESID 77 (H): CB 29.600 29.600 30.126 -0.526 RESID 77 (H): H 10.300 10.300 7.894 2.406 RESID 78 (K): N 122.930 122.930 120.017 2.913 RESID 78 (K): HA 3.860 3.860 3.951 -0.091 RESID 78 (K): CA 60.550 60.550 60.073 0.477 RESID 78 (K): CB 32.040 32.040 32.525 -0.485 RESID 78 (K): H 8.960 8.960 8.703 0.257 RESID 79 (N): N 116.670 116.670 117.298 -0.628 RESID 79 (N): HA 4.420 4.420 4.530 -0.110 RESID 79 (N): CA 56.030 56.030 55.971 0.059 RESID 79 (N): CB 38.100 38.100 38.475 -0.375 RESID 79 (N): H 8.230 8.230 7.856 0.374 RESID 80 (F): N 122.600 122.600 122.275 0.325 RESID 80 (F): HA 4.180 4.180 4.183 -0.003 RESID 80 (F): CA 60.700 60.700 61.384 -0.684 RESID 80 (F): CB 39.840 39.840 39.165 0.675 RESID 80 (F): H 8.200 8.200 8.057 0.143 RESID 81 (I): N 118.240 118.240 118.627 -0.387 RESID 81 (I): HA 3.320 3.320 3.427 -0.107 RESID 81 (I): CA 65.160 65.160 65.408 -0.248 RESID 81 (I): CB 38.440 38.440 37.685 0.755 RESID 81 (I): H 8.520 8.520 8.303 0.217 RESID 82 (Q): N 116.370 116.370 118.984 -2.614 RESID 82 (Q): HA 4.100 4.100 3.991 0.109 RESID 82 (Q): CA 57.710 57.710 58.944 -1.234 RESID 82 (Q): CB 28.710 28.710 28.131 0.579 RESID 82 (Q): H 7.670 7.670 7.808 -0.138 RESID 83 (S): N 114.440 114.440 116.263 -1.823 RESID 83 (S): HA 4.300 4.300 4.130 0.170 RESID 83 (S): CA 60.130 60.130 62.593 -2.463 RESID 83 (S): CB 63.570 63.570 62.969 0.601 RESID 83 (S): H 7.810 7.810 8.537 -0.727 RESID 84 (V): N 120.750 120.750 118.260 2.490 RESID 84 (V): HA 3.970 3.970 3.827 0.143 RESID 84 (V): CA 63.430 63.430 65.010 -1.580 RESID 84 (V): CB 31.960 31.960 31.302 0.658 RESID 84 (V): H 7.790 7.790 7.772 0.018 RESID 85 (R): N 122.090 122.090 119.283 2.807 RESID 85 (R): HA 4.240 4.240 4.012 0.228 RESID 85 (R): CA 56.850 56.850 58.453 -1.603 RESID 85 (R): CB 30.720 30.720 30.010 0.710 RESID 85 (R): H 8.090 8.090 8.121 -0.031 RESID 86 (N): N 118.510 118.510 116.732 1.778 RESID 86 (N): HA 4.690 4.690 4.652 0.038 RESID 86 (N): CA 53.380 53.380 54.761 -1.381 RESID 86 (N): CB 38.950 38.950 38.900 0.050 RESID 86 (N): H 8.220 8.220 8.054 0.166 RESID 87 (K): N 121.600 121.600 122.559 -0.959 RESID 87 (K): HA 4.310 4.310 4.257 0.053 RESID 87 (K): CA 56.590 56.590 54.907 1.683 RESID 87 (K): CB 32.870 32.870 31.706 1.164 RESID 87 (K): H 8.150 8.150 7.798 0.352 RESID 88 (R): N 121.920 121.920 125.917 -3.997 RESID 88 (R): HA 4.330 4.330 4.044 0.286 RESID 88 (R): CA 56.110 56.110 57.307 -1.197 RESID 88 (R): CB 30.870 30.870 28.372 2.498 RESID 88 (R): H 8.250 8.250 8.139 0.111 RESID 89 (K): N 123.020 123.020 123.710 -0.690 RESID 89 (K): HA 4.320 4.320 4.520 -0.200 RESID 89 (K): CA 56.330 56.330 55.284 1.046 RESID 89 (K): CB 33.140 33.140 33.728 -0.588 RESID 89 (K): H 8.320 8.320 8.120 0.200 RESID 90 (R): N 122.970 122.970 123.057 -0.087 RESID 90 (R): HA 4.360 4.360 4.360 0.000 RESID 90 (R): CA 56.100 56.100 55.761 0.339 RESID 90 (R): CB 31.210 31.210 30.971 0.239 RESID 90 (R): H 8.360 8.360 8.510 -0.150 RESID 91 (K): N 123.680 123.680 120.163 3.517 RESID 91 (K): HA 4.380 4.380 4.609 -0.229 RESID 91 (K): CA 56.620 56.620 56.390 0.230 RESID 91 (K): CB 33.070 33.070 33.269 -0.199 RESID 91 (K): H 8.450 8.450 8.482 -0.032 N HA C CA CB H RESID 25 (Y): -1.709 0.008 ----- 0.181 -0.077 -0.858 RESID 26 (G): 4.480 ----- ----- 0.233 ----- 0.282 RESID 27 (Q): -0.260 -0.148 ----- 1.199 -1.101 -0.015 RESID 28 (S): 4.720 -0.165 ----- 0.598 -0.009 0.554 RESID 29 (C): 3.477 -0.280 ----- -1.092 3.788 -0.064 RESID 30 (C): 3.039 -0.202 ----- 0.849 1.205 -0.210 RESID 31 (L): 0.968 -0.212 ----- 0.901 0.638 1.303 RESID 32 (I): 1.697 -0.501 ----- 0.360 -2.050 0.222 RESID 33 (E): 1.906 -0.007 ----- -0.976 -0.376 0.192 RESID 34 (D): 3.385 0.014 ----- -0.784 -0.601 0.738 RESID 35 (G): 22.411 ----- ----- 0.556 ----- 0.213 RESID 36 (E): -2.887 0.494 ----- -1.203 2.009 -0.091 RESID 37 (R): 2.427 -0.120 ----- 1.414 1.331 0.774 RESID 38 (C): 5.771 0.199 ----- 0.227 2.983 0.642 RESID 39 (V): -2.925 0.288 ----- -0.515 -0.680 -0.318 RESID 40 (R): 4.551 0.026 ----- 1.823 -0.336 1.259 RESID 41 (P): ----- -0.127 ----- 0.131 -0.155 ----- RESID 42 (A): -3.086 -0.833 ----- 0.882 -0.768 0.732 RESID 43 (G): 2.489 ----- ----- 0.478 ----- 0.100 RESID 44 (N): -3.661 -0.022 ----- 0.293 2.720 0.065 RESID 45 (A): 1.242 -0.134 ----- 0.586 -2.188 0.720 RESID 46 (S): -5.473 0.531 ----- -0.256 0.861 -0.264 RESID 47 (F): ----- 0.001 ----- 0.036 -0.075 ----- RESID 48 (S): -2.154 0.065 ----- -1.385 1.909 -0.607 RESID 49 (K): -5.938 -0.017 ----- 0.017 -0.684 -0.074 RESID 50 (R): 0.127 -0.005 ----- 0.553 0.187 0.046 RESID 51 (V): 3.053 0.051 ----- 0.315 0.513 -0.817 RESID 52 (Q): 1.832 -0.374 ----- 0.085 0.561 0.275 RESID 53 (K): -1.728 0.228 ----- -1.208 0.194 0.279 RESID 54 (S): 0.887 0.212 ----- 0.077 0.870 0.087 RESID 55 (I): -1.417 0.248 ----- -1.237 0.757 0.482 RESID 56 (S): -0.766 0.380 ----- -1.522 0.063 -0.206 RESID 57 (Q): 2.038 0.035 ----- 0.485 0.548 0.087 RESID 58 (K): -3.161 -0.179 ----- 2.204 -0.995 -0.005 RESID 59 (K): -3.945 0.192 ----- 0.072 -0.906 0.255 RESID 60 (L): -4.110 -0.011 ----- -0.291 -0.242 -0.369 RESID 61 (K): ----- -0.097 ----- -0.002 -2.909 ----- RESID 62 (L): -1.091 0.349 ----- -1.692 3.494 -0.407 RESID 63 (D): -3.500 0.024 ----- -0.115 -0.069 -0.167 RESID 64 (I): -1.219 -0.162 ----- 1.900 0.440 0.429 RESID 65 (D): -3.754 0.061 ----- -0.507 -0.199 0.010 RESID 66 (K): 0.591 -0.128 ----- 0.509 -0.468 0.315 RESID 67 (S): -0.647 0.095 ----- -0.802 0.460 0.309 RESID 68 (V): ----- 0.216 ----- -0.389 -0.077 ----- RESID 69 (R): ----- ----- ----- -0.819 ----- ----- RESID 70 (H): -1.297 0.192 ----- 0.644 2.504 -0.862 RESID 71 (L): -3.442 0.578 ----- -0.184 2.415 -0.516 RESID 72 (Y): ----- 0.128 ----- 2.705 -2.551 ----- RESID 73 (I): -0.981 1.260 ----- -0.546 -0.621 0.326 RESID 74 (C): 5.614 0.078 ----- -0.231 3.821 1.216 RESID 75 (D): -2.228 0.172 ----- -0.441 -1.067 -0.023 RESID 76 (F): 2.924 0.039 ----- -0.018 -1.010 0.086 RESID 77 (H): 6.355 -0.100 ----- 4.292 -0.526 2.406 RESID 78 (K): 2.913 -0.091 ----- 0.477 -0.485 0.257 RESID 79 (N): -0.628 -0.110 ----- 0.059 -0.375 0.374 RESID 80 (F): 0.325 -0.003 ----- -0.684 0.675 0.143 RESID 81 (I): -0.387 -0.107 ----- -0.248 0.755 0.217 RESID 82 (Q): -2.614 0.109 ----- -1.234 0.579 -0.138 RESID 83 (S): -1.823 0.170 ----- -2.463 0.601 -0.727 RESID 84 (V): 2.490 0.143 ----- -1.580 0.658 0.018 RESID 85 (R): 2.807 0.228 ----- -1.603 0.710 -0.031 RESID 86 (N): 1.778 0.038 ----- -1.381 0.050 0.166 RESID 87 (K): -0.959 0.053 ----- 1.683 1.164 0.352 RESID 88 (R): -3.997 0.286 ----- -1.197 2.498 0.111 RESID 89 (K): -0.690 -0.200 ----- 1.046 -0.588 0.200 RESID 90 (R): -0.087 0.000 ----- 0.339 0.239 -0.150 RESID 91 (K): 3.517 -0.229 ----- 0.230 -0.199 -0.032 DATA CS_STAT_INFO N RMS: 4.103 ppm Count: 61 Average Difference: -0.447 +/- 4.112 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 70 Average Difference: -0.046 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 68 Average Difference: -0.018 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 64 Average Difference: -0.306 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 61 Average Difference: -0.152 +/- 0.543 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 5.049 -0.719 RESID 24 (S): CA 58.130 58.130 57.787 0.343 RESID 24 (S): CB 63.870 63.870 65.576 -1.706 RESID 25 (Y): N 122.160 122.160 123.397 -1.237 RESID 25 (Y): HA 4.530 4.530 4.710 -0.180 RESID 25 (Y): CA 58.420 58.420 59.070 -0.650 RESID 25 (Y): CB 38.570 38.570 40.173 -1.603 RESID 25 (Y): H 8.310 8.310 8.427 -0.117 RESID 26 (G): N 111.370 111.370 111.267 0.103 RESID 26 (G): CA 45.330 45.330 44.895 0.435 RESID 26 (G): H 8.300 8.300 8.226 0.074 RESID 27 (Q): N 118.910 118.910 123.370 -4.460 RESID 27 (Q): HA 4.510 4.510 4.321 0.189 RESID 27 (Q): CA 55.240 55.240 54.979 0.261 RESID 27 (Q): CB 29.800 29.800 27.767 2.033 RESID 27 (Q): H 8.050 8.050 8.679 -0.629 RESID 28 (S): N 119.460 119.460 113.382 6.078 RESID 28 (S): HA 4.810 4.810 5.160 -0.350 RESID 28 (S): CA 57.710 57.710 56.255 1.455 RESID 28 (S): CB 65.530 65.530 65.771 -0.241 RESID 28 (S): H 8.800 8.800 7.708 1.092 RESID 29 (C): N 122.160 122.160 118.873 3.287 RESID 29 (C): HA 4.130 4.130 4.393 -0.263 RESID 29 (C): CA 60.620 60.620 60.968 -0.348 RESID 29 (C): CB 32.770 32.770 29.108 3.662 RESID 29 (C): H 8.390 8.390 8.529 -0.139 RESID 30 (C): N 122.320 122.320 120.705 1.615 RESID 30 (C): HA 4.530 4.530 4.756 -0.226 RESID 30 (C): CA 58.810 58.810 58.180 0.630 RESID 30 (C): CB 28.910 28.910 27.860 1.050 RESID 30 (C): H 8.340 8.340 8.626 -0.286 RESID 31 (L): N 122.390 122.390 121.734 0.656 RESID 31 (L): HA 4.640 4.640 4.697 -0.057 RESID 31 (L): CA 55.440 55.440 54.895 0.545 RESID 31 (L): CB 43.490 43.490 42.822 0.668 RESID 31 (L): H 8.460 8.460 7.156 1.304 RESID 32 (I): N 118.890 118.890 118.845 0.045 RESID 32 (I): HA 4.200 4.200 4.737 -0.537 RESID 32 (I): CA 60.440 60.440 60.159 0.281 RESID 32 (I): CB 39.890 39.890 41.410 -1.520 RESID 32 (I): H 8.680 8.680 8.460 0.220 RESID 33 (E): N 128.400 128.400 126.736 1.664 RESID 33 (E): HA 5.080 5.080 5.021 0.059 RESID 33 (E): CA 54.120 54.120 54.910 -0.790 RESID 33 (E): CB 32.080 32.080 32.607 -0.527 RESID 33 (E): H 8.640 8.640 8.501 0.139 RESID 34 (D): N 130.390 130.390 127.858 2.532 RESID 34 (D): HA 4.310 4.310 4.233 0.077 RESID 34 (D): CA 55.150 55.150 57.415 -2.265 RESID 34 (D): CB 40.050 40.050 40.575 -0.525 RESID 34 (D): H 9.540 9.540 8.670 0.870 RESID 35 (G): N 126.620 126.620 103.475 23.145 RESID 35 (G): CA 45.480 45.480 45.101 0.379 RESID 35 (G): H 8.370 8.370 7.851 0.519 RESID 36 (E): N 120.860 120.860 123.517 -2.657 RESID 36 (E): HA 4.670 4.670 4.191 0.479 RESID 36 (E): CA 54.350 54.350 56.110 -1.760 RESID 36 (E): CB 31.630 31.630 29.706 1.924 RESID 36 (E): H 7.820 7.820 7.939 -0.119 RESID 37 (R): N 129.790 129.790 126.910 2.880 RESID 37 (R): HA 4.200 4.200 4.252 -0.052 RESID 37 (R): CA 56.440 56.440 55.497 0.943 RESID 37 (R): CB 29.710 29.710 29.181 0.529 RESID 37 (R): H 8.930 8.930 8.518 0.412 RESID 38 (C): N 130.950 130.950 127.094 3.856 RESID 38 (C): HA 4.450 4.450 4.362 0.088 RESID 38 (C): CA 60.560 60.560 60.236 0.324 RESID 38 (C): CB 31.250 31.250 28.115 3.135 RESID 38 (C): H 9.050 9.050 8.295 0.755 RESID 39 (V): N 118.270 118.270 120.929 -2.659 RESID 39 (V): HA 4.710 4.710 4.386 0.324 RESID 39 (V): CA 60.340 60.340 60.666 -0.326 RESID 39 (V): CB 31.290 31.290 31.822 -0.532 RESID 39 (V): H 8.060 8.060 8.084 -0.024 RESID 40 (R): N 127.360 127.360 122.915 4.445 RESID 40 (R): HA 4.430 4.430 4.278 0.152 RESID 40 (R): CA 56.150 56.150 55.379 0.771 RESID 40 (R): CB 29.210 29.210 29.468 -0.258 RESID 40 (R): H 8.950 8.950 7.728 1.222 RESID 41 (P): HA 4.430 4.430 4.463 -0.033 RESID 41 (P): CA 62.690 62.690 62.906 -0.215 RESID 41 (P): CB 32.010 32.010 32.087 -0.077 RESID 42 (A): N 124.260 124.260 125.626 -1.366 RESID 42 (A): HA 3.620 3.620 4.375 -0.755 RESID 42 (A): CA 52.930 52.930 51.320 1.610 RESID 42 (A): CB 19.130 19.130 20.229 -1.099 RESID 42 (A): H 8.410 8.410 8.237 0.173 RESID 43 (G): N 112.690 112.690 106.846 5.844 RESID 43 (G): CA 44.240 44.240 45.087 -0.847 RESID 43 (G): H 8.090 8.090 7.971 0.119 RESID 44 (N): N 116.980 116.980 121.327 -4.347 RESID 44 (N): HA 4.690 4.690 4.692 -0.002 RESID 44 (N): CA 53.420 53.420 53.688 -0.268 RESID 44 (N): CB 39.370 39.370 37.723 1.647 RESID 44 (N): H 8.720 8.720 8.653 0.067 RESID 45 (A): N 124.240 124.240 122.748 1.492 RESID 45 (A): HA 4.640 4.640 4.750 -0.110 RESID 45 (A): CA 52.240 52.240 51.120 1.120 RESID 45 (A): CB 19.540 19.540 21.554 -2.014 RESID 45 (A): H 8.770 8.770 7.908 0.862 RESID 46 (S): N 111.670 111.670 117.586 -5.916 RESID 46 (S): HA 5.300 5.300 4.790 0.510 RESID 46 (S): CA 56.580 56.580 56.979 -0.399 RESID 46 (S): CB 66.490 66.490 65.830 0.660 RESID 46 (S): H 8.060 8.060 8.368 -0.308 RESID 47 (F): HA 4.520 4.520 4.484 0.036 RESID 47 (F): CA 57.000 57.000 57.046 -0.046 RESID 47 (F): CB 38.360 38.360 37.679 0.681 RESID 48 (S): N 116.970 116.970 117.842 -0.872 RESID 48 (S): HA 4.440 4.440 4.232 0.208 RESID 48 (S): CA 56.950 56.950 59.229 -2.279 RESID 48 (S): CB 65.810 65.810 64.064 1.746 RESID 48 (S): H 7.100 7.100 7.720 -0.620 RESID 49 (K): N 120.650 120.650 125.037 -4.387 RESID 49 (K): HA 3.900 3.900 3.825 0.075 RESID 49 (K): CA 59.570 59.570 59.601 -0.031 RESID 49 (K): CB 31.790 31.790 32.022 -0.232 RESID 49 (K): H 8.770 8.770 8.704 0.066 RESID 50 (R): N 118.240 118.240 117.633 0.607 RESID 50 (R): HA 4.040 4.040 4.008 0.032 RESID 50 (R): CA 59.070 59.070 58.562 0.508 RESID 50 (R): CB 30.080 30.080 29.411 0.669 RESID 50 (R): H 8.040 8.040 8.216 -0.176 RESID 51 (V): N 121.680 121.680 120.081 1.599 RESID 51 (V): HA 3.590 3.590 3.568 0.022 RESID 51 (V): CA 65.940 65.940 65.402 0.538 RESID 51 (V): CB 31.620 31.620 31.600 0.020 RESID 51 (V): H 7.350 7.350 8.009 -0.659 RESID 52 (Q): N 119.680 119.680 118.660 1.020 RESID 52 (Q): HA 3.570 3.570 3.687 -0.117 RESID 52 (Q): CA 59.210 59.210 59.261 -0.051 RESID 52 (Q): CB 28.620 28.620 28.116 0.504 RESID 52 (Q): H 8.210 8.210 7.555 0.655 RESID 53 (K): N 118.080 118.080 119.495 -1.415 RESID 53 (K): HA 4.160 4.160 3.949 0.211 RESID 53 (K): CA 58.670 58.670 59.453 -0.783 RESID 53 (K): CB 32.120 32.120 32.087 0.033 RESID 53 (K): H 7.960 7.960 7.637 0.323 RESID 54 (S): N 115.450 115.450 115.169 0.281 RESID 54 (S): HA 4.370 4.370 4.181 0.189 RESID 54 (S): CA 61.330 61.330 61.255 0.075 RESID 54 (S): CB 63.690 63.690 62.884 0.806 RESID 54 (S): H 7.800 7.800 7.572 0.228 RESID 55 (I): N 117.670 117.670 121.529 -3.859 RESID 55 (I): HA 4.060 4.060 3.666 0.394 RESID 55 (I): CA 63.330 63.330 65.114 -1.784 RESID 55 (I): CB 38.980 38.980 38.066 0.914 RESID 55 (I): H 7.840 7.840 7.411 0.429 RESID 56 (S): N 115.650 115.650 115.332 0.318 RESID 56 (S): HA 4.490 4.490 4.066 0.424 RESID 56 (S): CA 60.220 60.220 61.842 -1.621 RESID 56 (S): CB 63.000 63.000 63.159 -0.159 RESID 56 (S): H 8.060 8.060 8.475 -0.415 RESID 57 (Q): N 121.830 121.830 120.014 1.816 RESID 57 (Q): HA 4.200 4.200 4.091 0.109 RESID 57 (Q): CA 58.310 58.310 58.141 0.169 RESID 57 (Q): CB 28.850 28.850 28.776 0.074 RESID 57 (Q): H 8.620 8.620 7.982 0.638 RESID 58 (K): N 116.960 116.960 117.181 -0.221 RESID 58 (K): HA 4.290 4.290 4.248 0.042 RESID 58 (K): CA 56.920 56.920 55.211 1.709 RESID 58 (K): CB 32.900 32.900 32.773 0.127 RESID 58 (K): H 7.950 7.950 7.416 0.534 RESID 59 (K): N 116.960 116.960 119.835 -2.875 RESID 59 (K): HA 4.120 4.120 3.961 0.159 RESID 59 (K): CA 57.090 57.090 57.027 0.063 RESID 59 (K): CB 30.080 30.080 30.221 -0.141 RESID 59 (K): H 7.950 7.950 7.806 0.144 RESID 60 (L): N 117.540 117.540 119.034 -1.494 RESID 60 (L): HA 4.480 4.480 4.261 0.219 RESID 60 (L): CA 54.500 54.500 55.748 -1.248 RESID 60 (L): CB 42.840 42.840 42.485 0.355 RESID 60 (L): H 7.930 7.930 7.457 0.473 RESID 61 (K): HA 4.390 4.390 4.529 -0.139 RESID 61 (K): CA 55.540 55.540 55.579 -0.039 RESID 61 (K): CB 30.050 30.050 33.112 -3.062 RESID 62 (L): N 120.000 120.000 122.983 -2.983 RESID 62 (L): HA 5.250 5.250 5.217 0.033 RESID 62 (L): CA 53.080 53.080 54.158 -1.079 RESID 62 (L): CB 45.760 45.760 43.732 2.028 RESID 62 (L): H 7.470 7.470 8.074 -0.604 RESID 63 (D): N 121.730 121.730 126.900 -5.170 RESID 63 (D): HA 4.860 4.860 4.991 -0.131 RESID 63 (D): CA 51.890 51.890 52.860 -0.970 RESID 63 (D): CB 44.910 44.910 44.256 0.654 RESID 63 (D): H 8.620 8.620 8.783 -0.163 RESID 64 (I): N 118.120 118.120 119.551 -1.431 RESID 64 (I): HA 4.210 4.210 4.401 -0.191 RESID 64 (I): CA 60.430 60.430 58.627 1.803 RESID 64 (I): CB 40.420 40.420 39.008 1.412 RESID 64 (I): H 8.650 8.650 8.271 0.379 RESID 65 (D): N 124.550 124.550 128.474 -3.924 RESID 65 (D): HA 4.570 4.570 4.497 0.073 RESID 65 (D): CA 53.310 53.310 54.133 -0.823 RESID 65 (D): CB 40.440 40.440 41.394 -0.954 RESID 65 (D): H 8.630 8.630 8.609 0.021 RESID 66 (K): N 125.970 125.970 126.319 -0.349 RESID 66 (K): HA 4.040 4.040 4.140 -0.100 RESID 66 (K): CA 58.140 58.140 57.564 0.576 RESID 66 (K): CB 31.990 31.990 32.163 -0.172 RESID 66 (K): H 8.590 8.590 8.608 -0.018 RESID 67 (S): N 114.980 114.980 116.237 -1.257 RESID 67 (S): HA 4.320 4.320 4.225 0.095 RESID 67 (S): CA 60.330 60.330 61.101 -0.771 RESID 67 (S): CB 63.710 63.710 63.236 0.474 RESID 67 (S): H 8.760 8.760 8.646 0.114 RESID 68 (V): HA 4.250 4.250 3.953 0.297 RESID 68 (V): CA 62.150 62.150 62.194 -0.044 RESID 68 (V): CB 31.900 31.900 31.898 0.002 RESID 69 (R): CA 56.960 56.960 57.096 -0.136 RESID 70 (H): N 116.270 116.270 114.727 1.543 RESID 70 (H): HA 4.760 4.760 4.809 -0.049 RESID 70 (H): CA 55.360 55.360 53.528 1.832 RESID 70 (H): CB 33.100 33.100 31.659 1.441 RESID 70 (H): H 7.390 7.390 8.124 -0.734 RESID 71 (L): N 120.200 120.200 121.786 -1.586 RESID 71 (L): HA 5.060 5.060 4.545 0.515 RESID 71 (L): CA 54.070 54.070 54.455 -0.385 RESID 71 (L): CB 42.710 42.710 40.561 2.149 RESID 71 (L): H 7.970 7.970 8.491 -0.521 RESID 72 (Y): HA 5.030 5.030 4.763 0.267 RESID 72 (Y): CA 59.990 59.990 57.335 2.655 RESID 72 (Y): CB 39.440 39.440 41.494 -2.054 RESID 73 (I): N 112.940 112.940 114.201 -1.261 RESID 73 (I): HA 6.080 6.080 4.814 1.266 RESID 73 (I): CA 58.090 58.090 58.502 -0.412 RESID 73 (I): CB 41.820 41.820 42.474 -0.654 RESID 73 (I): H 8.450 8.450 8.059 0.391 RESID 74 (C): N 124.730 124.730 119.467 5.263 RESID 74 (C): HA 5.080 5.080 4.984 0.096 RESID 74 (C): CA 57.670 57.670 57.915 -0.245 RESID 74 (C): CB 33.330 33.330 29.343 3.987 RESID 74 (C): H 9.830 9.830 8.581 1.249 RESID 75 (D): N 120.990 120.990 123.618 -2.628 RESID 75 (D): HA 4.590 4.590 4.418 0.172 RESID 75 (D): CA 57.320 57.320 58.291 -0.971 RESID 75 (D): CB 39.670 39.670 40.735 -1.065 RESID 75 (D): H 9.090 9.090 9.261 -0.171 RESID 76 (F): N 122.470 122.470 119.638 2.832 RESID 76 (F): HA 4.230 4.230 4.219 0.011 RESID 76 (F): CA 62.030 62.030 62.087 -0.057 RESID 76 (F): CB 38.190 38.190 39.272 -1.082 RESID 76 (F): H 8.330 8.330 8.149 0.181 RESID 77 (H): N 124.580 124.580 118.415 6.165 RESID 77 (H): HA 4.280 4.280 4.358 -0.078 RESID 77 (H): CA 63.880 63.880 59.895 3.985 RESID 77 (H): CB 29.600 29.600 30.085 -0.485 RESID 77 (H): H 10.300 10.300 7.860 2.440 RESID 78 (K): N 122.930 122.930 119.320 3.610 RESID 78 (K): HA 3.860 3.860 3.998 -0.138 RESID 78 (K): CA 60.550 60.550 59.764 0.786 RESID 78 (K): CB 32.040 32.040 32.408 -0.368 RESID 78 (K): H 8.960 8.960 8.564 0.396 RESID 79 (N): N 116.670 116.670 117.212 -0.542 RESID 79 (N): HA 4.420 4.420 4.489 -0.069 RESID 79 (N): CA 56.030 56.030 55.890 0.140 RESID 79 (N): CB 38.100 38.100 38.506 -0.406 RESID 79 (N): H 8.230 8.230 7.626 0.604 RESID 80 (F): N 122.600 122.600 121.890 0.710 RESID 80 (F): HA 4.180 4.180 4.192 -0.012 RESID 80 (F): CA 60.700 60.700 61.407 -0.708 RESID 80 (F): CB 39.840 39.840 39.200 0.640 RESID 80 (F): H 8.200 8.200 7.744 0.456 RESID 81 (I): N 118.240 118.240 115.860 2.380 RESID 81 (I): HA 3.320 3.320 3.636 -0.316 RESID 81 (I): CA 65.160 65.160 63.512 1.648 RESID 81 (I): CB 38.440 38.440 37.347 1.093 RESID 81 (I): H 8.520 8.520 7.995 0.525 RESID 82 (Q): N 116.370 116.370 118.470 -2.100 RESID 82 (Q): HA 4.100 4.100 4.369 -0.269 RESID 82 (Q): CA 57.710 57.710 56.395 1.315 RESID 82 (Q): CB 28.710 28.710 29.111 -0.402 RESID 82 (Q): H 7.670 7.670 7.906 -0.236 RESID 83 (S): N 114.440 114.440 116.475 -2.035 RESID 83 (S): HA 4.300 4.300 4.200 0.100 RESID 83 (S): CA 60.130 60.130 61.565 -1.435 RESID 83 (S): CB 63.570 63.570 63.136 0.434 RESID 83 (S): H 7.810 7.810 8.372 -0.562 RESID 84 (V): N 120.750 120.750 117.956 2.794 RESID 84 (V): HA 3.970 3.970 3.760 0.210 RESID 84 (V): CA 63.430 63.430 65.434 -2.004 RESID 84 (V): CB 31.960 31.960 30.640 1.321 RESID 84 (V): H 7.790 7.790 7.372 0.418 RESID 85 (R): N 122.090 122.090 119.670 2.420 RESID 85 (R): HA 4.240 4.240 3.991 0.249 RESID 85 (R): CA 56.850 56.850 58.595 -1.745 RESID 85 (R): CB 30.720 30.720 29.498 1.222 RESID 85 (R): H 8.090 8.090 7.558 0.532 RESID 86 (N): N 118.510 118.510 115.749 2.761 RESID 86 (N): HA 4.690 4.690 4.683 0.007 RESID 86 (N): CA 53.380 53.380 54.498 -1.118 RESID 86 (N): CB 38.950 38.950 39.176 -0.226 RESID 86 (N): H 8.220 8.220 7.670 0.550 RESID 87 (K): N 121.600 121.600 120.636 0.964 RESID 87 (K): HA 4.310 4.310 4.542 -0.232 RESID 87 (K): CA 56.590 56.590 55.603 0.987 RESID 87 (K): CB 32.870 32.870 31.674 1.196 RESID 87 (K): H 8.150 8.150 7.335 0.815 RESID 88 (R): N 121.920 121.920 121.451 0.469 RESID 88 (R): HA 4.330 4.330 4.521 -0.191 RESID 88 (R): CA 56.110 56.110 55.187 0.923 RESID 88 (R): CB 30.870 30.870 32.028 -1.158 RESID 88 (R): H 8.250 8.250 7.862 0.388 RESID 89 (K): N 123.020 123.020 120.259 2.761 RESID 89 (K): HA 4.320 4.320 4.071 0.249 RESID 89 (K): CA 56.330 56.330 57.887 -1.557 RESID 89 (K): CB 33.140 33.140 32.575 0.565 RESID 89 (K): H 8.320 8.320 8.508 -0.188 RESID 90 (R): N 122.970 122.970 117.990 4.980 RESID 90 (R): HA 4.360 4.360 4.402 -0.042 RESID 90 (R): CA 56.100 56.100 55.263 0.837 RESID 90 (R): CB 31.210 31.210 32.372 -1.162 RESID 90 (R): H 8.360 8.360 7.592 0.768 RESID 91 (K): N 123.680 123.680 124.142 -0.462 RESID 91 (K): HA 4.380 4.380 4.252 0.128 RESID 91 (K): CA 56.620 56.620 56.702 -0.082 RESID 91 (K): CB 33.070 33.070 32.221 0.849 RESID 91 (K): H 8.450 8.450 8.591 -0.141 N HA C CA CB H RESID 25 (Y): -1.237 -0.180 ----- -0.650 -1.603 -0.117 RESID 26 (G): 0.103 ----- ----- 0.435 ----- 0.074 RESID 27 (Q): -4.460 0.189 ----- 0.261 2.033 -0.629 RESID 28 (S): 6.078 -0.350 ----- 1.455 -0.241 1.092 RESID 29 (C): 3.287 -0.263 ----- -0.348 3.662 -0.139 RESID 30 (C): 1.615 -0.226 ----- 0.630 1.050 -0.286 RESID 31 (L): 0.656 -0.057 ----- 0.545 0.668 1.304 RESID 32 (I): 0.045 -0.537 ----- 0.281 -1.520 0.220 RESID 33 (E): 1.664 0.059 ----- -0.790 -0.527 0.139 RESID 34 (D): 2.532 0.077 ----- -2.265 -0.525 0.870 RESID 35 (G): 23.145 ----- ----- 0.379 ----- 0.519 RESID 36 (E): -2.657 0.479 ----- -1.760 1.924 -0.119 RESID 37 (R): 2.880 -0.052 ----- 0.943 0.529 0.412 RESID 38 (C): 3.856 0.088 ----- 0.324 3.135 0.755 RESID 39 (V): -2.659 0.324 ----- -0.326 -0.532 -0.024 RESID 40 (R): 4.445 0.152 ----- 0.771 -0.258 1.222 RESID 41 (P): ----- -0.033 ----- -0.215 -0.077 ----- RESID 42 (A): -1.366 -0.755 ----- 1.610 -1.099 0.173 RESID 43 (G): 5.844 ----- ----- -0.847 ----- 0.119 RESID 44 (N): -4.347 -0.002 ----- -0.268 1.647 0.067 RESID 45 (A): 1.492 -0.110 ----- 1.120 -2.014 0.862 RESID 46 (S): -5.916 0.510 ----- -0.399 0.660 -0.308 RESID 47 (F): ----- 0.036 ----- -0.046 0.681 ----- RESID 48 (S): -0.872 0.208 ----- -2.279 1.746 -0.620 RESID 49 (K): -4.387 0.075 ----- -0.031 -0.232 0.066 RESID 50 (R): 0.607 0.032 ----- 0.508 0.669 -0.176 RESID 51 (V): 1.599 0.022 ----- 0.538 0.020 -0.659 RESID 52 (Q): 1.020 -0.117 ----- -0.051 0.504 0.655 RESID 53 (K): -1.415 0.211 ----- -0.783 0.033 0.323 RESID 54 (S): 0.281 0.189 ----- 0.075 0.806 0.228 RESID 55 (I): -3.859 0.394 ----- -1.784 0.914 0.429 RESID 56 (S): 0.318 0.424 ----- -1.621 -0.159 -0.415 RESID 57 (Q): 1.816 0.109 ----- 0.169 0.074 0.638 RESID 58 (K): -0.221 0.042 ----- 1.709 0.127 0.534 RESID 59 (K): -2.875 0.159 ----- 0.063 -0.141 0.144 RESID 60 (L): -1.494 0.219 ----- -1.248 0.355 0.473 RESID 61 (K): ----- -0.139 ----- -0.039 -3.062 ----- RESID 62 (L): -2.983 0.033 ----- -1.079 2.028 -0.604 RESID 63 (D): -5.170 -0.131 ----- -0.970 0.654 -0.163 RESID 64 (I): -1.431 -0.191 ----- 1.803 1.412 0.379 RESID 65 (D): -3.924 0.073 ----- -0.823 -0.954 0.021 RESID 66 (K): -0.349 -0.100 ----- 0.576 -0.172 -0.018 RESID 67 (S): -1.257 0.095 ----- -0.771 0.474 0.114 RESID 68 (V): ----- 0.297 ----- -0.044 0.002 ----- RESID 69 (R): ----- ----- ----- -0.136 ----- ----- RESID 70 (H): 1.543 -0.049 ----- 1.832 1.441 -0.734 RESID 71 (L): -1.586 0.515 ----- -0.385 2.149 -0.521 RESID 72 (Y): ----- 0.267 ----- 2.655 -2.054 ----- RESID 73 (I): -1.261 1.266 ----- -0.412 -0.654 0.391 RESID 74 (C): 5.263 0.096 ----- -0.245 3.987 1.249 RESID 75 (D): -2.628 0.172 ----- -0.971 -1.065 -0.171 RESID 76 (F): 2.832 0.011 ----- -0.057 -1.082 0.181 RESID 77 (H): 6.165 -0.078 ----- 3.985 -0.485 2.440 RESID 78 (K): 3.610 -0.138 ----- 0.786 -0.368 0.396 RESID 79 (N): -0.542 -0.069 ----- 0.140 -0.406 0.604 RESID 80 (F): 0.710 -0.012 ----- -0.708 0.640 0.456 RESID 81 (I): 2.380 -0.316 ----- 1.648 1.093 0.525 RESID 82 (Q): -2.100 -0.269 ----- 1.315 -0.402 -0.236 RESID 83 (S): -2.035 0.100 ----- -1.435 0.434 -0.562 RESID 84 (V): 2.794 0.210 ----- -2.004 1.321 0.418 RESID 85 (R): 2.420 0.249 ----- -1.745 1.222 0.532 RESID 86 (N): 2.761 0.007 ----- -1.118 -0.226 0.550 RESID 87 (K): 0.964 -0.232 ----- 0.987 1.196 0.815 RESID 88 (R): 0.469 -0.191 ----- 0.923 -1.158 0.388 RESID 89 (K): 2.761 0.249 ----- -1.557 0.565 -0.188 RESID 90 (R): 4.980 -0.042 ----- 0.837 -1.162 0.768 RESID 91 (K): -0.462 0.128 ----- -0.082 0.849 -0.141 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 61 Average Difference: -0.647 +/- 4.124 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 70 Average Difference: -0.033 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 68 Average Difference: 0.009 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 64 Average Difference: -0.263 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 61 Average Difference: -0.241 +/- 0.570 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.177 0.153 RESID 24 (S): CA 58.130 58.130 58.308 -0.178 RESID 24 (S): CB 63.870 63.870 62.894 0.976 RESID 25 (Y): N 122.160 122.160 122.020 0.140 RESID 25 (Y): HA 4.530 4.530 4.218 0.312 RESID 25 (Y): CA 58.420 58.420 58.339 0.081 RESID 25 (Y): CB 38.570 38.570 37.025 1.545 RESID 25 (Y): H 8.310 8.310 8.376 -0.066 RESID 26 (G): N 111.370 111.370 106.344 5.026 RESID 26 (G): CA 45.330 45.330 44.467 0.863 RESID 26 (G): H 8.300 8.300 7.420 0.880 RESID 27 (Q): N 118.910 118.910 123.606 -4.696 RESID 27 (Q): HA 4.510 4.510 4.278 0.232 RESID 27 (Q): CA 55.240 55.240 55.450 -0.210 RESID 27 (Q): CB 29.800 29.800 27.696 2.104 RESID 27 (Q): H 8.050 8.050 8.555 -0.505 RESID 28 (S): N 119.460 119.460 114.503 4.957 RESID 28 (S): HA 4.810 4.810 5.176 -0.366 RESID 28 (S): CA 57.710 57.710 56.392 1.318 RESID 28 (S): CB 65.530 65.530 65.960 -0.430 RESID 28 (S): H 8.800 8.800 7.947 0.853 RESID 29 (C): N 122.160 122.160 119.240 2.920 RESID 29 (C): HA 4.130 4.130 4.468 -0.338 RESID 29 (C): CA 60.620 60.620 62.039 -1.419 RESID 29 (C): CB 32.770 32.770 28.557 4.213 RESID 29 (C): H 8.390 8.390 8.421 -0.031 RESID 30 (C): N 122.320 122.320 120.398 1.922 RESID 30 (C): HA 4.530 4.530 4.788 -0.258 RESID 30 (C): CA 58.810 58.810 58.154 0.657 RESID 30 (C): CB 28.910 28.910 27.791 1.119 RESID 30 (C): H 8.340 8.340 8.756 -0.416 RESID 31 (L): N 122.390 122.390 121.416 0.974 RESID 31 (L): HA 4.640 4.640 4.963 -0.323 RESID 31 (L): CA 55.440 55.440 54.481 0.959 RESID 31 (L): CB 43.490 43.490 43.110 0.380 RESID 31 (L): H 8.460 8.460 7.307 1.153 RESID 32 (I): N 118.890 118.890 117.623 1.267 RESID 32 (I): HA 4.200 4.200 4.729 -0.529 RESID 32 (I): CA 60.440 60.440 60.210 0.230 RESID 32 (I): CB 39.890 39.890 41.606 -1.716 RESID 32 (I): H 8.680 8.680 8.162 0.518 RESID 33 (E): N 128.400 128.400 127.091 1.309 RESID 33 (E): HA 5.080 5.080 5.184 -0.104 RESID 33 (E): CA 54.120 54.120 54.816 -0.695 RESID 33 (E): CB 32.080 32.080 32.760 -0.680 RESID 33 (E): H 8.640 8.640 8.756 -0.116 RESID 34 (D): N 130.390 130.390 127.988 2.402 RESID 34 (D): HA 4.310 4.310 4.284 0.026 RESID 34 (D): CA 55.150 55.150 55.684 -0.534 RESID 34 (D): CB 40.050 40.050 40.467 -0.417 RESID 34 (D): H 9.540 9.540 8.826 0.714 RESID 35 (G): N 126.620 126.620 103.985 22.635 RESID 35 (G): CA 45.480 45.480 44.876 0.604 RESID 35 (G): H 8.370 8.370 8.250 0.120 RESID 36 (E): N 120.860 120.860 123.769 -2.909 RESID 36 (E): HA 4.670 4.670 4.164 0.506 RESID 36 (E): CA 54.350 54.350 55.807 -1.457 RESID 36 (E): CB 31.630 31.630 29.737 1.893 RESID 36 (E): H 7.820 7.820 8.083 -0.263 RESID 37 (R): N 129.790 129.790 127.494 2.296 RESID 37 (R): HA 4.200 4.200 4.320 -0.120 RESID 37 (R): CA 56.440 56.440 55.032 1.408 RESID 37 (R): CB 29.710 29.710 28.739 0.970 RESID 37 (R): H 8.930 8.930 8.209 0.721 RESID 38 (C): N 130.950 130.950 125.925 5.025 RESID 38 (C): HA 4.450 4.450 4.268 0.182 RESID 38 (C): CA 60.560 60.560 60.509 0.051 RESID 38 (C): CB 31.250 31.250 28.530 2.720 RESID 38 (C): H 9.050 9.050 8.272 0.778 RESID 39 (V): N 118.270 118.270 120.762 -2.492 RESID 39 (V): HA 4.710 4.710 4.497 0.213 RESID 39 (V): CA 60.340 60.340 60.812 -0.472 RESID 39 (V): CB 31.290 31.290 32.171 -0.881 RESID 39 (V): H 8.060 8.060 8.502 -0.442 RESID 40 (R): N 127.360 127.360 122.957 4.403 RESID 40 (R): HA 4.430 4.430 4.340 0.090 RESID 40 (R): CA 56.150 56.150 54.842 1.308 RESID 40 (R): CB 29.210 29.210 29.346 -0.136 RESID 40 (R): H 8.950 8.950 7.635 1.315 RESID 41 (P): HA 4.430 4.430 4.518 -0.088 RESID 41 (P): CA 62.690 62.690 62.854 -0.164 RESID 41 (P): CB 32.010 32.010 32.094 -0.084 RESID 42 (A): N 124.260 124.260 126.127 -1.867 RESID 42 (A): HA 3.620 3.620 4.619 -0.999 RESID 42 (A): CA 52.930 52.930 51.002 1.928 RESID 42 (A): CB 19.130 19.130 20.679 -1.549 RESID 42 (A): H 8.410 8.410 8.477 -0.067 RESID 43 (G): N 112.690 112.690 108.670 4.020 RESID 43 (G): CA 44.240 44.240 45.201 -0.961 RESID 43 (G): H 8.090 8.090 8.078 0.012 RESID 44 (N): N 116.980 116.980 120.357 -3.377 RESID 44 (N): HA 4.690 4.690 4.654 0.036 RESID 44 (N): CA 53.420 53.420 53.370 0.050 RESID 44 (N): CB 39.370 39.370 37.747 1.623 RESID 44 (N): H 8.720 8.720 8.761 -0.041 RESID 45 (A): N 124.240 124.240 123.222 1.018 RESID 45 (A): HA 4.640 4.640 4.701 -0.061 RESID 45 (A): CA 52.240 52.240 51.057 1.183 RESID 45 (A): CB 19.540 19.540 20.849 -1.309 RESID 45 (A): H 8.770 8.770 7.851 0.919 RESID 46 (S): N 111.670 111.670 119.066 -7.396 RESID 46 (S): HA 5.300 5.300 4.735 0.565 RESID 46 (S): CA 56.580 56.580 56.916 -0.336 RESID 46 (S): CB 66.490 66.490 65.669 0.821 RESID 46 (S): H 8.060 8.060 8.588 -0.528 RESID 47 (F): HA 4.520 4.520 4.367 0.153 RESID 47 (F): CA 57.000 57.000 57.578 -0.578 RESID 47 (F): CB 38.360 38.360 37.878 0.482 RESID 48 (S): N 116.970 116.970 118.646 -1.676 RESID 48 (S): HA 4.440 4.440 4.412 0.028 RESID 48 (S): CA 56.950 56.950 57.834 -0.884 RESID 48 (S): CB 65.810 65.810 64.469 1.341 RESID 48 (S): H 7.100 7.100 7.889 -0.789 RESID 49 (K): N 120.650 120.650 125.666 -5.016 RESID 49 (K): HA 3.900 3.900 3.827 0.073 RESID 49 (K): CA 59.570 59.570 59.496 0.074 RESID 49 (K): CB 31.790 31.790 32.197 -0.407 RESID 49 (K): H 8.770 8.770 9.007 -0.237 RESID 50 (R): N 118.240 118.240 116.665 1.575 RESID 50 (R): HA 4.040 4.040 4.020 0.020 RESID 50 (R): CA 59.070 59.070 58.507 0.563 RESID 50 (R): CB 30.080 30.080 29.350 0.730 RESID 50 (R): H 8.040 8.040 8.133 -0.093 RESID 51 (V): N 121.680 121.680 119.443 2.237 RESID 51 (V): HA 3.590 3.590 3.539 0.051 RESID 51 (V): CA 65.940 65.940 65.444 0.496 RESID 51 (V): CB 31.620 31.620 31.182 0.438 RESID 51 (V): H 7.350 7.350 8.071 -0.721 RESID 52 (Q): N 119.680 119.680 117.908 1.772 RESID 52 (Q): HA 3.570 3.570 3.885 -0.315 RESID 52 (Q): CA 59.210 59.210 59.041 0.169 RESID 52 (Q): CB 28.620 28.620 28.101 0.520 RESID 52 (Q): H 8.210 8.210 7.608 0.602 RESID 53 (K): N 118.080 118.080 119.496 -1.416 RESID 53 (K): HA 4.160 4.160 3.948 0.212 RESID 53 (K): CA 58.670 58.670 59.599 -0.929 RESID 53 (K): CB 32.120 32.120 31.967 0.153 RESID 53 (K): H 7.960 7.960 7.625 0.335 RESID 54 (S): N 115.450 115.450 113.893 1.557 RESID 54 (S): HA 4.370 4.370 4.263 0.107 RESID 54 (S): CA 61.330 61.330 60.943 0.387 RESID 54 (S): CB 63.690 63.690 62.738 0.952 RESID 54 (S): H 7.800 7.800 7.619 0.181 RESID 55 (I): N 117.670 117.670 120.922 -3.252 RESID 55 (I): HA 4.060 4.060 3.792 0.268 RESID 55 (I): CA 63.330 63.330 64.688 -1.358 RESID 55 (I): CB 38.980 38.980 38.189 0.791 RESID 55 (I): H 7.840 7.840 7.434 0.406 RESID 56 (S): N 115.650 115.650 115.848 -0.198 RESID 56 (S): HA 4.490 4.490 4.225 0.265 RESID 56 (S): CA 60.220 60.220 61.334 -1.114 RESID 56 (S): CB 63.000 63.000 63.087 -0.086 RESID 56 (S): H 8.060 8.060 8.467 -0.407 RESID 57 (Q): N 121.830 121.830 119.728 2.102 RESID 57 (Q): HA 4.200 4.200 4.142 0.058 RESID 57 (Q): CA 58.310 58.310 58.097 0.213 RESID 57 (Q): CB 28.850 28.850 28.951 -0.101 RESID 57 (Q): H 8.620 8.620 7.981 0.639 RESID 58 (K): N 116.960 116.960 116.497 0.463 RESID 58 (K): HA 4.290 4.290 4.310 -0.020 RESID 58 (K): CA 56.920 56.920 55.615 1.305 RESID 58 (K): CB 32.900 32.900 33.225 -0.325 RESID 58 (K): H 7.950 7.950 7.458 0.492 RESID 59 (K): N 116.960 116.960 118.745 -1.785 RESID 59 (K): HA 4.120 4.120 3.934 0.186 RESID 59 (K): CA 57.090 57.090 56.893 0.197 RESID 59 (K): CB 30.080 30.080 29.505 0.575 RESID 59 (K): H 7.950 7.950 8.017 -0.067 RESID 60 (L): N 117.540 117.540 121.080 -3.540 RESID 60 (L): HA 4.480 4.480 4.280 0.200 RESID 60 (L): CA 54.500 54.500 54.670 -0.170 RESID 60 (L): CB 42.840 42.840 43.026 -0.186 RESID 60 (L): H 7.930 7.930 7.689 0.241 RESID 61 (K): HA 4.390 4.390 4.392 -0.002 RESID 61 (K): CA 55.540 55.540 56.077 -0.537 RESID 61 (K): CB 30.050 30.050 32.189 -2.139 RESID 62 (L): N 120.000 120.000 121.981 -1.981 RESID 62 (L): HA 5.250 5.250 5.241 0.009 RESID 62 (L): CA 53.080 53.080 53.784 -0.704 RESID 62 (L): CB 45.760 45.760 43.312 2.448 RESID 62 (L): H 7.470 7.470 7.750 -0.280 RESID 63 (D): N 121.730 121.730 123.798 -2.068 RESID 63 (D): HA 4.860 4.860 4.873 -0.013 RESID 63 (D): CA 51.890 51.890 52.375 -0.485 RESID 63 (D): CB 44.910 44.910 44.948 -0.038 RESID 63 (D): H 8.620 8.620 8.781 -0.161 RESID 64 (I): N 118.120 118.120 119.877 -1.757 RESID 64 (I): HA 4.210 4.210 4.310 -0.100 RESID 64 (I): CA 60.430 60.430 58.327 2.103 RESID 64 (I): CB 40.420 40.420 38.475 1.945 RESID 64 (I): H 8.650 8.650 8.309 0.341 RESID 65 (D): N 124.550 124.550 128.978 -4.428 RESID 65 (D): HA 4.570 4.570 4.466 0.104 RESID 65 (D): CA 53.310 53.310 54.436 -1.126 RESID 65 (D): CB 40.440 40.440 42.554 -2.114 RESID 65 (D): H 8.630 8.630 8.556 0.074 RESID 66 (K): N 125.970 125.970 125.421 0.549 RESID 66 (K): HA 4.040 4.040 4.451 -0.411 RESID 66 (K): CA 58.140 58.140 55.774 2.366 RESID 66 (K): CB 31.990 31.990 32.731 -0.741 RESID 66 (K): H 8.590 8.590 8.415 0.175 RESID 67 (S): N 114.980 114.980 116.636 -1.656 RESID 67 (S): HA 4.320 4.320 4.182 0.138 RESID 67 (S): CA 60.330 60.330 61.362 -1.032 RESID 67 (S): CB 63.710 63.710 63.127 0.583 RESID 67 (S): H 8.760 8.760 8.887 -0.127 RESID 68 (V): HA 4.250 4.250 3.622 0.628 RESID 68 (V): CA 62.150 62.150 63.348 -1.198 RESID 68 (V): CB 31.900 31.900 31.653 0.247 RESID 69 (R): CA 56.960 56.960 57.284 -0.324 RESID 70 (H): N 116.270 116.270 113.419 2.851 RESID 70 (H): HA 4.760 4.760 4.735 0.025 RESID 70 (H): CA 55.360 55.360 54.157 1.202 RESID 70 (H): CB 33.100 33.100 31.119 1.981 RESID 70 (H): H 7.390 7.390 8.049 -0.659 RESID 71 (L): N 120.200 120.200 122.027 -1.827 RESID 71 (L): HA 5.060 5.060 4.595 0.465 RESID 71 (L): CA 54.070 54.070 54.118 -0.048 RESID 71 (L): CB 42.710 42.710 41.094 1.616 RESID 71 (L): H 7.970 7.970 8.456 -0.486 RESID 72 (Y): HA 5.030 5.030 4.923 0.106 RESID 72 (Y): CA 59.990 59.990 57.613 2.377 RESID 72 (Y): CB 39.440 39.440 41.621 -2.181 RESID 73 (I): N 112.940 112.940 113.929 -0.989 RESID 73 (I): HA 6.080 6.080 4.907 1.173 RESID 73 (I): CA 58.090 58.090 58.511 -0.421 RESID 73 (I): CB 41.820 41.820 42.659 -0.839 RESID 73 (I): H 8.450 8.450 8.667 -0.217 RESID 74 (C): N 124.730 124.730 118.567 6.163 RESID 74 (C): HA 5.080 5.080 5.110 -0.030 RESID 74 (C): CA 57.670 57.670 57.595 0.075 RESID 74 (C): CB 33.330 33.330 29.537 3.793 RESID 74 (C): H 9.830 9.830 8.591 1.239 RESID 75 (D): N 120.990 120.990 123.508 -2.518 RESID 75 (D): HA 4.590 4.590 4.435 0.155 RESID 75 (D): CA 57.320 57.320 57.921 -0.601 RESID 75 (D): CB 39.670 39.670 41.045 -1.375 RESID 75 (D): H 9.090 9.090 9.010 0.080 RESID 76 (F): N 122.470 122.470 119.146 3.324 RESID 76 (F): HA 4.230 4.230 4.144 0.086 RESID 76 (F): CA 62.030 62.030 61.996 0.034 RESID 76 (F): CB 38.190 38.190 39.131 -0.941 RESID 76 (F): H 8.330 8.330 8.439 -0.109 RESID 77 (H): N 124.580 124.580 117.816 6.764 RESID 77 (H): HA 4.280 4.280 4.451 -0.171 RESID 77 (H): CA 63.880 63.880 58.852 5.028 RESID 77 (H): CB 29.600 29.600 30.171 -0.571 RESID 77 (H): H 10.300 10.300 7.831 2.469 RESID 78 (K): N 122.930 122.930 120.586 2.344 RESID 78 (K): HA 3.860 3.860 3.957 -0.097 RESID 78 (K): CA 60.550 60.550 59.876 0.674 RESID 78 (K): CB 32.040 32.040 32.405 -0.365 RESID 78 (K): H 8.960 8.960 8.480 0.480 RESID 79 (N): N 116.670 116.670 118.107 -1.437 RESID 79 (N): HA 4.420 4.420 4.493 -0.073 RESID 79 (N): CA 56.030 56.030 56.160 -0.130 RESID 79 (N): CB 38.100 38.100 38.199 -0.099 RESID 79 (N): H 8.230 8.230 8.006 0.224 RESID 80 (F): N 122.600 122.600 121.579 1.021 RESID 80 (F): HA 4.180 4.180 4.234 -0.054 RESID 80 (F): CA 60.700 60.700 61.432 -0.732 RESID 80 (F): CB 39.840 39.840 39.156 0.684 RESID 80 (F): H 8.200 8.200 7.937 0.263 RESID 81 (I): N 118.240 118.240 117.751 0.489 RESID 81 (I): HA 3.320 3.320 3.445 -0.125 RESID 81 (I): CA 65.160 65.160 64.703 0.457 RESID 81 (I): CB 38.440 38.440 37.655 0.785 RESID 81 (I): H 8.520 8.520 8.156 0.364 RESID 82 (Q): N 116.370 116.370 118.479 -2.109 RESID 82 (Q): HA 4.100 4.100 3.990 0.110 RESID 82 (Q): CA 57.710 57.710 58.558 -0.848 RESID 82 (Q): CB 28.710 28.710 28.773 -0.064 RESID 82 (Q): H 7.670 7.670 7.724 -0.054 RESID 83 (S): N 114.440 114.440 115.166 -0.726 RESID 83 (S): HA 4.300 4.300 4.264 0.036 RESID 83 (S): CA 60.130 60.130 61.382 -1.252 RESID 83 (S): CB 63.570 63.570 63.464 0.106 RESID 83 (S): H 7.810 7.810 8.273 -0.463 RESID 84 (V): N 120.750 120.750 117.353 3.397 RESID 84 (V): HA 3.970 3.970 3.803 0.167 RESID 84 (V): CA 63.430 63.430 64.729 -1.299 RESID 84 (V): CB 31.960 31.960 31.143 0.817 RESID 84 (V): H 7.790 7.790 7.688 0.102 RESID 85 (R): N 122.090 122.090 119.582 2.508 RESID 85 (R): HA 4.240 4.240 4.116 0.124 RESID 85 (R): CA 56.850 56.850 57.247 -0.397 RESID 85 (R): CB 30.720 30.720 30.456 0.264 RESID 85 (R): H 8.090 8.090 7.571 0.519 RESID 86 (N): N 118.510 118.510 118.799 -0.289 RESID 86 (N): HA 4.690 4.690 4.822 -0.132 RESID 86 (N): CA 53.380 53.380 52.491 0.889 RESID 86 (N): CB 38.950 38.950 38.914 0.036 RESID 86 (N): H 8.220 8.220 7.556 0.664 RESID 87 (K): N 121.600 121.600 122.492 -0.892 RESID 87 (K): HA 4.310 4.310 4.289 0.021 RESID 87 (K): CA 56.590 56.590 56.076 0.514 RESID 87 (K): CB 32.870 32.870 30.089 2.781 RESID 87 (K): H 8.150 8.150 8.902 -0.752 RESID 88 (R): N 121.920 121.920 122.643 -0.723 RESID 88 (R): HA 4.330 4.330 4.126 0.204 RESID 88 (R): CA 56.110 56.110 56.522 -0.412 RESID 88 (R): CB 30.870 30.870 28.320 2.550 RESID 88 (R): H 8.250 8.250 8.199 0.051 RESID 89 (K): N 123.020 123.020 119.705 3.315 RESID 89 (K): HA 4.320 4.320 4.011 0.309 RESID 89 (K): CA 56.330 56.330 58.090 -1.760 RESID 89 (K): CB 33.140 33.140 32.313 0.827 RESID 89 (K): H 8.320 8.320 8.221 0.099 RESID 90 (R): N 122.970 122.970 120.412 2.558 RESID 90 (R): HA 4.360 4.360 4.329 0.031 RESID 90 (R): CA 56.100 56.100 55.683 0.417 RESID 90 (R): CB 31.210 31.210 29.097 2.113 RESID 90 (R): H 8.360 8.360 8.111 0.249 RESID 91 (K): N 123.680 123.680 123.337 0.343 RESID 91 (K): HA 4.380 4.380 4.256 0.124 RESID 91 (K): CA 56.620 56.620 56.601 0.019 RESID 91 (K): CB 33.070 33.070 33.146 -0.076 RESID 91 (K): H 8.450 8.450 7.942 0.508 N HA C CA CB H RESID 25 (Y): 0.140 0.312 ----- 0.081 1.545 -0.066 RESID 26 (G): 5.026 ----- ----- 0.863 ----- 0.880 RESID 27 (Q): -4.696 0.232 ----- -0.210 2.104 -0.505 RESID 28 (S): 4.957 -0.366 ----- 1.318 -0.430 0.853 RESID 29 (C): 2.920 -0.338 ----- -1.419 4.213 -0.031 RESID 30 (C): 1.922 -0.258 ----- 0.657 1.119 -0.416 RESID 31 (L): 0.974 -0.323 ----- 0.959 0.380 1.153 RESID 32 (I): 1.267 -0.529 ----- 0.230 -1.716 0.518 RESID 33 (E): 1.309 -0.104 ----- -0.695 -0.680 -0.116 RESID 34 (D): 2.402 0.026 ----- -0.534 -0.417 0.714 RESID 35 (G): 22.635 ----- ----- 0.604 ----- 0.120 RESID 36 (E): -2.909 0.506 ----- -1.457 1.893 -0.263 RESID 37 (R): 2.296 -0.120 ----- 1.408 0.970 0.721 RESID 38 (C): 5.025 0.182 ----- 0.051 2.720 0.778 RESID 39 (V): -2.492 0.213 ----- -0.472 -0.881 -0.442 RESID 40 (R): 4.403 0.090 ----- 1.308 -0.136 1.315 RESID 41 (P): ----- -0.088 ----- -0.164 -0.084 ----- RESID 42 (A): -1.867 -0.999 ----- 1.928 -1.549 -0.067 RESID 43 (G): 4.020 ----- ----- -0.961 ----- 0.012 RESID 44 (N): -3.377 0.036 ----- 0.050 1.623 -0.041 RESID 45 (A): 1.018 -0.061 ----- 1.183 -1.309 0.919 RESID 46 (S): -7.396 0.565 ----- -0.336 0.821 -0.528 RESID 47 (F): ----- 0.153 ----- -0.578 0.482 ----- RESID 48 (S): -1.676 0.028 ----- -0.884 1.341 -0.789 RESID 49 (K): -5.016 0.073 ----- 0.074 -0.407 -0.237 RESID 50 (R): 1.575 0.020 ----- 0.563 0.730 -0.093 RESID 51 (V): 2.237 0.051 ----- 0.496 0.438 -0.721 RESID 52 (Q): 1.772 -0.315 ----- 0.169 0.520 0.602 RESID 53 (K): -1.416 0.212 ----- -0.929 0.153 0.335 RESID 54 (S): 1.557 0.107 ----- 0.387 0.952 0.181 RESID 55 (I): -3.252 0.268 ----- -1.358 0.791 0.406 RESID 56 (S): -0.198 0.265 ----- -1.114 -0.086 -0.407 RESID 57 (Q): 2.102 0.058 ----- 0.213 -0.101 0.639 RESID 58 (K): 0.463 -0.020 ----- 1.305 -0.325 0.492 RESID 59 (K): -1.785 0.186 ----- 0.197 0.575 -0.067 RESID 60 (L): -3.540 0.200 ----- -0.170 -0.186 0.241 RESID 61 (K): ----- -0.002 ----- -0.537 -2.139 ----- RESID 62 (L): -1.981 0.009 ----- -0.704 2.448 -0.280 RESID 63 (D): -2.068 -0.013 ----- -0.485 -0.038 -0.161 RESID 64 (I): -1.757 -0.100 ----- 2.103 1.945 0.341 RESID 65 (D): -4.428 0.104 ----- -1.126 -2.114 0.074 RESID 66 (K): 0.549 -0.411 ----- 2.366 -0.741 0.175 RESID 67 (S): -1.656 0.138 ----- -1.032 0.583 -0.127 RESID 68 (V): ----- 0.628 ----- -1.198 0.247 ----- RESID 69 (R): ----- ----- ----- -0.324 ----- ----- RESID 70 (H): 2.851 0.025 ----- 1.202 1.981 -0.659 RESID 71 (L): -1.827 0.465 ----- -0.048 1.616 -0.486 RESID 72 (Y): ----- 0.106 ----- 2.377 -2.181 ----- RESID 73 (I): -0.989 1.173 ----- -0.421 -0.839 -0.217 RESID 74 (C): 6.163 -0.030 ----- 0.075 3.793 1.239 RESID 75 (D): -2.518 0.155 ----- -0.601 -1.375 0.080 RESID 76 (F): 3.324 0.086 ----- 0.034 -0.941 -0.109 RESID 77 (H): 6.764 -0.171 ----- 5.028 -0.571 2.469 RESID 78 (K): 2.344 -0.097 ----- 0.674 -0.365 0.480 RESID 79 (N): -1.437 -0.073 ----- -0.130 -0.099 0.224 RESID 80 (F): 1.021 -0.054 ----- -0.732 0.684 0.263 RESID 81 (I): 0.489 -0.125 ----- 0.457 0.785 0.364 RESID 82 (Q): -2.109 0.110 ----- -0.848 -0.064 -0.054 RESID 83 (S): -0.726 0.036 ----- -1.252 0.106 -0.463 RESID 84 (V): 3.397 0.167 ----- -1.299 0.817 0.102 RESID 85 (R): 2.508 0.124 ----- -0.397 0.264 0.519 RESID 86 (N): -0.289 -0.132 ----- 0.889 0.036 0.664 RESID 87 (K): -0.892 0.021 ----- 0.514 2.781 -0.752 RESID 88 (R): -0.723 0.204 ----- -0.412 2.550 0.051 RESID 89 (K): 3.315 0.309 ----- -1.760 0.827 0.099 RESID 90 (R): 2.558 0.031 ----- 0.417 2.113 0.249 RESID 91 (K): 0.343 0.124 ----- 0.019 -0.076 0.508 DATA CS_STAT_INFO N RMS: 4.109 ppm Count: 61 Average Difference: -0.699 +/- 4.083 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 70 Average Difference: -0.060 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 68 Average Difference: -0.080 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 64 Average Difference: -0.439 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 61 Average Difference: -0.175 +/- 0.580 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.313 0.017 RESID 24 (S): CA 58.130 58.130 58.636 -0.506 RESID 24 (S): CB 63.870 63.870 63.292 0.578 RESID 25 (Y): N 122.160 122.160 122.906 -0.746 RESID 25 (Y): HA 4.530 4.530 4.426 0.104 RESID 25 (Y): CA 58.420 58.420 58.755 -0.335 RESID 25 (Y): CB 38.570 38.570 38.486 0.084 RESID 25 (Y): H 8.310 8.310 7.802 0.508 RESID 26 (G): N 111.370 111.370 110.899 0.471 RESID 26 (G): CA 45.330 45.330 44.882 0.449 RESID 26 (G): H 8.300 8.300 8.535 -0.235 RESID 27 (Q): N 118.910 118.910 124.270 -5.360 RESID 27 (Q): HA 4.510 4.510 4.310 0.200 RESID 27 (Q): CA 55.240 55.240 56.207 -0.967 RESID 27 (Q): CB 29.800 29.800 28.080 1.720 RESID 27 (Q): H 8.050 8.050 8.518 -0.468 RESID 28 (S): N 119.460 119.460 116.060 3.400 RESID 28 (S): HA 4.810 4.810 5.108 -0.298 RESID 28 (S): CA 57.710 57.710 56.502 1.208 RESID 28 (S): CB 65.530 65.530 65.509 0.021 RESID 28 (S): H 8.800 8.800 7.976 0.824 RESID 29 (C): N 122.160 122.160 119.311 2.849 RESID 29 (C): HA 4.130 4.130 4.443 -0.313 RESID 29 (C): CA 60.620 60.620 61.614 -0.994 RESID 29 (C): CB 32.770 32.770 29.025 3.745 RESID 29 (C): H 8.390 8.390 8.564 -0.174 RESID 30 (C): N 122.320 122.320 119.796 2.524 RESID 30 (C): HA 4.530 4.530 4.764 -0.234 RESID 30 (C): CA 58.810 58.810 58.059 0.750 RESID 30 (C): CB 28.910 28.910 27.720 1.190 RESID 30 (C): H 8.340 8.340 8.512 -0.172 RESID 31 (L): N 122.390 122.390 122.845 -0.455 RESID 31 (L): HA 4.640 4.640 4.773 -0.133 RESID 31 (L): CA 55.440 55.440 54.763 0.677 RESID 31 (L): CB 43.490 43.490 42.823 0.667 RESID 31 (L): H 8.460 8.460 7.224 1.236 RESID 32 (I): N 118.890 118.890 117.803 1.087 RESID 32 (I): HA 4.200 4.200 4.802 -0.602 RESID 32 (I): CA 60.440 60.440 60.148 0.292 RESID 32 (I): CB 39.890 39.890 42.217 -2.327 RESID 32 (I): H 8.680 8.680 7.967 0.713 RESID 33 (E): N 128.400 128.400 126.146 2.254 RESID 33 (E): HA 5.080 5.080 5.113 -0.033 RESID 33 (E): CA 54.120 54.120 54.787 -0.667 RESID 33 (E): CB 32.080 32.080 33.181 -1.101 RESID 33 (E): H 8.640 8.640 8.566 0.074 RESID 34 (D): N 130.390 130.390 126.930 3.460 RESID 34 (D): HA 4.310 4.310 4.302 0.008 RESID 34 (D): CA 55.150 55.150 56.141 -0.991 RESID 34 (D): CB 40.050 40.050 40.705 -0.655 RESID 34 (D): H 9.540 9.540 9.140 0.400 RESID 35 (G): N 126.620 126.620 104.201 22.419 RESID 35 (G): CA 45.480 45.480 44.785 0.695 RESID 35 (G): H 8.370 8.370 8.253 0.117 RESID 36 (E): N 120.860 120.860 122.305 -1.445 RESID 36 (E): HA 4.670 4.670 4.302 0.368 RESID 36 (E): CA 54.350 54.350 55.675 -1.325 RESID 36 (E): CB 31.630 31.630 30.392 1.238 RESID 36 (E): H 7.820 7.820 7.935 -0.115 RESID 37 (R): N 129.790 129.790 127.658 2.132 RESID 37 (R): HA 4.200 4.200 4.493 -0.293 RESID 37 (R): CA 56.440 56.440 54.417 2.023 RESID 37 (R): CB 29.710 29.710 29.145 0.565 RESID 37 (R): H 8.930 8.930 8.550 0.380 RESID 38 (C): N 130.950 130.950 126.080 4.870 RESID 38 (C): HA 4.450 4.450 4.383 0.067 RESID 38 (C): CA 60.560 60.560 60.418 0.142 RESID 38 (C): CB 31.250 31.250 27.534 3.716 RESID 38 (C): H 9.050 9.050 8.628 0.422 RESID 39 (V): N 118.270 118.270 120.427 -2.157 RESID 39 (V): HA 4.710 4.710 4.534 0.176 RESID 39 (V): CA 60.340 60.340 60.538 -0.198 RESID 39 (V): CB 31.290 31.290 32.306 -1.016 RESID 39 (V): H 8.060 8.060 8.043 0.017 RESID 40 (R): N 127.360 127.360 122.965 4.395 RESID 40 (R): HA 4.430 4.430 4.361 0.069 RESID 40 (R): CA 56.150 56.150 54.712 1.438 RESID 40 (R): CB 29.210 29.210 29.476 -0.266 RESID 40 (R): H 8.950 8.950 7.923 1.027 RESID 41 (P): HA 4.430 4.430 4.530 -0.100 RESID 41 (P): CA 62.690 62.690 62.855 -0.165 RESID 41 (P): CB 32.010 32.010 32.166 -0.157 RESID 42 (A): N 124.260 124.260 125.367 -1.107 RESID 42 (A): HA 3.620 3.620 4.681 -1.061 RESID 42 (A): CA 52.930 52.930 50.681 2.248 RESID 42 (A): CB 19.130 19.130 20.202 -1.072 RESID 42 (A): H 8.410 8.410 8.192 0.218 RESID 43 (G): N 112.690 112.690 110.906 1.784 RESID 43 (G): CA 44.240 44.240 44.352 -0.112 RESID 43 (G): H 8.090 8.090 8.814 -0.724 RESID 44 (N): N 116.980 116.980 120.890 -3.910 RESID 44 (N): HA 4.690 4.690 4.652 0.038 RESID 44 (N): CA 53.420 53.420 53.586 -0.166 RESID 44 (N): CB 39.370 39.370 37.468 1.902 RESID 44 (N): H 8.720 8.720 8.591 0.129 RESID 45 (A): N 124.240 124.240 122.715 1.525 RESID 45 (A): HA 4.640 4.640 4.805 -0.165 RESID 45 (A): CA 52.240 52.240 51.319 0.921 RESID 45 (A): CB 19.540 19.540 21.704 -2.164 RESID 45 (A): H 8.770 8.770 8.179 0.591 RESID 46 (S): N 111.670 111.670 117.440 -5.770 RESID 46 (S): HA 5.300 5.300 4.757 0.543 RESID 46 (S): CA 56.580 56.580 56.678 -0.098 RESID 46 (S): CB 66.490 66.490 65.865 0.625 RESID 46 (S): H 8.060 8.060 8.390 -0.330 RESID 47 (F): HA 4.520 4.520 4.629 -0.109 RESID 47 (F): CA 57.000 57.000 56.105 0.895 RESID 47 (F): CB 38.360 38.360 37.914 0.446 RESID 48 (S): N 116.970 116.970 118.526 -1.556 RESID 48 (S): HA 4.440 4.440 4.254 0.186 RESID 48 (S): CA 56.950 56.950 58.845 -1.895 RESID 48 (S): CB 65.810 65.810 64.259 1.551 RESID 48 (S): H 7.100 7.100 7.465 -0.365 RESID 49 (K): N 120.650 120.650 125.194 -4.544 RESID 49 (K): HA 3.900 3.900 3.764 0.136 RESID 49 (K): CA 59.570 59.570 59.318 0.252 RESID 49 (K): CB 31.790 31.790 32.037 -0.247 RESID 49 (K): H 8.770 8.770 8.607 0.163 RESID 50 (R): N 118.240 118.240 119.177 -0.937 RESID 50 (R): HA 4.040 4.040 4.034 0.006 RESID 50 (R): CA 59.070 59.070 58.661 0.409 RESID 50 (R): CB 30.080 30.080 29.912 0.168 RESID 50 (R): H 8.040 8.040 8.042 -0.002 RESID 51 (V): N 121.680 121.680 118.838 2.842 RESID 51 (V): HA 3.590 3.590 3.628 -0.038 RESID 51 (V): CA 65.940 65.940 65.765 0.175 RESID 51 (V): CB 31.620 31.620 30.886 0.734 RESID 51 (V): H 7.350 7.350 8.052 -0.702 RESID 52 (Q): N 119.680 119.680 118.087 1.593 RESID 52 (Q): HA 3.570 3.570 3.987 -0.417 RESID 52 (Q): CA 59.210 59.210 59.095 0.115 RESID 52 (Q): CB 28.620 28.620 27.949 0.671 RESID 52 (Q): H 8.210 8.210 7.732 0.478 RESID 53 (K): N 118.080 118.080 120.365 -2.285 RESID 53 (K): HA 4.160 4.160 4.019 0.141 RESID 53 (K): CA 58.670 58.670 58.759 -0.089 RESID 53 (K): CB 32.120 32.120 31.857 0.263 RESID 53 (K): H 7.960 7.960 7.622 0.338 RESID 54 (S): N 115.450 115.450 115.015 0.435 RESID 54 (S): HA 4.370 4.370 4.210 0.160 RESID 54 (S): CA 61.330 61.330 61.399 -0.069 RESID 54 (S): CB 63.690 63.690 62.759 0.931 RESID 54 (S): H 7.800 7.800 7.539 0.261 RESID 55 (I): N 117.670 117.670 121.698 -4.028 RESID 55 (I): HA 4.060 4.060 3.853 0.207 RESID 55 (I): CA 63.330 63.330 64.698 -1.369 RESID 55 (I): CB 38.980 38.980 38.113 0.867 RESID 55 (I): H 7.840 7.840 7.804 0.036 RESID 56 (S): N 115.650 115.650 117.208 -1.558 RESID 56 (S): HA 4.490 4.490 4.097 0.393 RESID 56 (S): CA 60.220 60.220 62.312 -2.092 RESID 56 (S): CB 63.000 63.000 62.958 0.042 RESID 56 (S): H 8.060 8.060 8.488 -0.428 RESID 57 (Q): N 121.830 121.830 118.782 3.048 RESID 57 (Q): HA 4.200 4.200 4.192 0.008 RESID 57 (Q): CA 58.310 58.310 57.965 0.345 RESID 57 (Q): CB 28.850 28.850 28.266 0.584 RESID 57 (Q): H 8.620 8.620 8.359 0.261 RESID 58 (K): N 116.960 116.960 119.966 -3.006 RESID 58 (K): HA 4.290 4.290 4.325 -0.035 RESID 58 (K): CA 56.920 56.920 55.043 1.877 RESID 58 (K): CB 32.900 32.900 33.063 -0.163 RESID 58 (K): H 7.950 7.950 7.821 0.129 RESID 59 (K): N 116.960 116.960 117.590 -0.630 RESID 59 (K): HA 4.120 4.120 3.934 0.186 RESID 59 (K): CA 57.090 57.090 57.013 0.077 RESID 59 (K): CB 30.080 30.080 29.482 0.598 RESID 59 (K): H 7.950 7.950 7.680 0.270 RESID 60 (L): N 117.540 117.540 118.970 -1.430 RESID 60 (L): HA 4.480 4.480 4.312 0.168 RESID 60 (L): CA 54.500 54.500 55.638 -1.138 RESID 60 (L): CB 42.840 42.840 42.319 0.521 RESID 60 (L): H 7.930 7.930 7.505 0.425 RESID 61 (K): HA 4.390 4.390 4.319 0.071 RESID 61 (K): CA 55.540 55.540 55.934 -0.393 RESID 61 (K): CB 30.050 30.050 30.777 -0.727 RESID 62 (L): N 120.000 120.000 121.147 -1.147 RESID 62 (L): HA 5.250 5.250 4.923 0.327 RESID 62 (L): CA 53.080 53.080 54.350 -1.270 RESID 62 (L): CB 45.760 45.760 42.626 3.134 RESID 62 (L): H 7.470 7.470 7.450 0.020 RESID 63 (D): N 121.730 121.730 124.661 -2.931 RESID 63 (D): HA 4.860 4.860 4.818 0.042 RESID 63 (D): CA 51.890 51.890 52.401 -0.511 RESID 63 (D): CB 44.910 44.910 44.698 0.212 RESID 63 (D): H 8.620 8.620 8.831 -0.211 RESID 64 (I): N 118.120 118.120 120.466 -2.346 RESID 64 (I): HA 4.210 4.210 4.210 0.000 RESID 64 (I): CA 60.430 60.430 58.526 1.904 RESID 64 (I): CB 40.420 40.420 38.415 2.005 RESID 64 (I): H 8.650 8.650 8.222 0.428 RESID 65 (D): N 124.550 124.550 127.808 -3.258 RESID 65 (D): HA 4.570 4.570 4.516 0.054 RESID 65 (D): CA 53.310 53.310 54.282 -0.972 RESID 65 (D): CB 40.440 40.440 43.031 -2.591 RESID 65 (D): H 8.630 8.630 8.080 0.550 RESID 66 (K): N 125.970 125.970 123.693 2.277 RESID 66 (K): HA 4.040 4.040 4.394 -0.354 RESID 66 (K): CA 58.140 58.140 56.850 1.290 RESID 66 (K): CB 31.990 31.990 32.709 -0.719 RESID 66 (K): H 8.590 8.590 8.582 0.008 RESID 67 (S): N 114.980 114.980 117.143 -2.163 RESID 67 (S): HA 4.320 4.320 4.243 0.077 RESID 67 (S): CA 60.330 60.330 61.073 -0.743 RESID 67 (S): CB 63.710 63.710 62.983 0.727 RESID 67 (S): H 8.760 8.760 8.638 0.122 RESID 68 (V): HA 4.250 4.250 4.211 0.039 RESID 68 (V): CA 62.150 62.150 62.121 0.029 RESID 68 (V): CB 31.900 31.900 32.480 -0.580 RESID 69 (R): CA 56.960 56.960 57.892 -0.932 RESID 70 (H): N 116.270 116.270 117.222 -0.952 RESID 70 (H): HA 4.760 4.760 4.659 0.101 RESID 70 (H): CA 55.360 55.360 54.826 0.534 RESID 70 (H): CB 33.100 33.100 30.802 2.298 RESID 70 (H): H 7.390 7.390 8.021 -0.631 RESID 71 (L): N 120.200 120.200 123.073 -2.873 RESID 71 (L): HA 5.060 5.060 4.584 0.476 RESID 71 (L): CA 54.070 54.070 54.294 -0.224 RESID 71 (L): CB 42.710 42.710 40.453 2.257 RESID 71 (L): H 7.970 7.970 8.562 -0.592 RESID 72 (Y): HA 5.030 5.030 4.948 0.082 RESID 72 (Y): CA 59.990 59.990 57.292 2.698 RESID 72 (Y): CB 39.440 39.440 42.060 -2.620 RESID 73 (I): N 112.940 112.940 114.538 -1.598 RESID 73 (I): HA 6.080 6.080 4.836 1.244 RESID 73 (I): CA 58.090 58.090 58.622 -0.532 RESID 73 (I): CB 41.820 41.820 42.240 -0.420 RESID 73 (I): H 8.450 8.450 8.372 0.078 RESID 74 (C): N 124.730 124.730 120.863 3.867 RESID 74 (C): HA 5.080 5.080 5.050 0.030 RESID 74 (C): CA 57.670 57.670 57.310 0.360 RESID 74 (C): CB 33.330 33.330 30.614 2.716 RESID 74 (C): H 9.830 9.830 8.629 1.201 RESID 75 (D): N 120.990 120.990 122.849 -1.859 RESID 75 (D): HA 4.590 4.590 4.316 0.274 RESID 75 (D): CA 57.320 57.320 57.547 -0.227 RESID 75 (D): CB 39.670 39.670 40.183 -0.513 RESID 75 (D): H 9.090 9.090 8.760 0.330 RESID 76 (F): N 122.470 122.470 121.682 0.788 RESID 76 (F): HA 4.230 4.230 4.195 0.035 RESID 76 (F): CA 62.030 62.030 61.584 0.445 RESID 76 (F): CB 38.190 38.190 39.171 -0.981 RESID 76 (F): H 8.330 8.330 8.146 0.184 RESID 77 (H): N 124.580 124.580 118.507 6.073 RESID 77 (H): HA 4.280 4.280 4.221 0.059 RESID 77 (H): CA 63.880 63.880 59.757 4.123 RESID 77 (H): CB 29.600 29.600 29.968 -0.368 RESID 77 (H): H 10.300 10.300 7.758 2.542 RESID 78 (K): N 122.930 122.930 119.745 3.185 RESID 78 (K): HA 3.860 3.860 3.938 -0.078 RESID 78 (K): CA 60.550 60.550 60.183 0.367 RESID 78 (K): CB 32.040 32.040 32.344 -0.304 RESID 78 (K): H 8.960 8.960 8.598 0.362 RESID 79 (N): N 116.670 116.670 118.054 -1.384 RESID 79 (N): HA 4.420 4.420 4.636 -0.216 RESID 79 (N): CA 56.030 56.030 56.141 -0.111 RESID 79 (N): CB 38.100 38.100 38.490 -0.390 RESID 79 (N): H 8.230 8.230 7.854 0.376 RESID 80 (F): N 122.600 122.600 121.991 0.609 RESID 80 (F): HA 4.180 4.180 4.058 0.122 RESID 80 (F): CA 60.700 60.700 61.446 -0.746 RESID 80 (F): CB 39.840 39.840 38.911 0.929 RESID 80 (F): H 8.200 8.200 8.338 -0.138 RESID 81 (I): N 118.240 118.240 117.418 0.822 RESID 81 (I): HA 3.320 3.320 3.399 -0.079 RESID 81 (I): CA 65.160 65.160 65.438 -0.278 RESID 81 (I): CB 38.440 38.440 37.554 0.886 RESID 81 (I): H 8.520 8.520 7.859 0.661 RESID 82 (Q): N 116.370 116.370 118.779 -2.409 RESID 82 (Q): HA 4.100 4.100 3.948 0.152 RESID 82 (Q): CA 57.710 57.710 58.924 -1.214 RESID 82 (Q): CB 28.710 28.710 28.465 0.245 RESID 82 (Q): H 7.670 7.670 7.492 0.178 RESID 83 (S): N 114.440 114.440 115.975 -1.535 RESID 83 (S): HA 4.300 4.300 4.055 0.245 RESID 83 (S): CA 60.130 60.130 61.712 -1.582 RESID 83 (S): CB 63.570 63.570 62.981 0.589 RESID 83 (S): H 7.810 7.810 8.460 -0.650 RESID 84 (V): N 120.750 120.750 120.159 0.591 RESID 84 (V): HA 3.970 3.970 3.679 0.291 RESID 84 (V): CA 63.430 63.430 65.941 -2.511 RESID 84 (V): CB 31.960 31.960 30.521 1.439 RESID 84 (V): H 7.790 7.790 7.377 0.413 RESID 85 (R): N 122.090 122.090 120.189 1.901 RESID 85 (R): HA 4.240 4.240 4.016 0.224 RESID 85 (R): CA 56.850 56.850 58.720 -1.870 RESID 85 (R): CB 30.720 30.720 29.906 0.814 RESID 85 (R): H 8.090 8.090 7.427 0.663 RESID 86 (N): N 118.510 118.510 117.205 1.305 RESID 86 (N): HA 4.690 4.690 4.619 0.071 RESID 86 (N): CA 53.380 53.380 54.732 -1.352 RESID 86 (N): CB 38.950 38.950 38.465 0.485 RESID 86 (N): H 8.220 8.220 8.050 0.170 RESID 87 (K): N 121.600 121.600 118.974 2.626 RESID 87 (K): HA 4.310 4.310 4.157 0.153 RESID 87 (K): CA 56.590 56.590 56.547 0.043 RESID 87 (K): CB 32.870 32.870 32.711 0.159 RESID 87 (K): H 8.150 8.150 7.955 0.195 RESID 88 (R): N 121.920 121.920 118.754 3.166 RESID 88 (R): HA 4.330 4.330 3.896 0.434 RESID 88 (R): CA 56.110 56.110 57.118 -1.008 RESID 88 (R): CB 30.870 30.870 28.752 2.118 RESID 88 (R): H 8.250 8.250 7.615 0.635 RESID 89 (K): N 123.020 123.020 118.614 4.406 RESID 89 (K): HA 4.320 4.320 4.167 0.153 RESID 89 (K): CA 56.330 56.330 56.500 -0.170 RESID 89 (K): CB 33.140 33.140 30.680 2.460 RESID 89 (K): H 8.320 8.320 8.273 0.047 RESID 90 (R): N 122.970 122.970 122.987 -0.017 RESID 90 (R): HA 4.360 4.360 4.246 0.114 RESID 90 (R): CA 56.100 56.100 56.012 0.088 RESID 90 (R): CB 31.210 31.210 29.030 2.180 RESID 90 (R): H 8.360 8.360 8.099 0.261 RESID 91 (K): N 123.680 123.680 124.389 -0.709 RESID 91 (K): HA 4.380 4.380 4.633 -0.253 RESID 91 (K): CA 56.620 56.620 55.639 0.980 RESID 91 (K): CB 33.070 33.070 34.298 -1.228 RESID 91 (K): H 8.450 8.450 7.922 0.528 N HA C CA CB H RESID 25 (Y): -0.746 0.104 ----- -0.335 0.084 0.508 RESID 26 (G): 0.471 ----- ----- 0.449 ----- -0.235 RESID 27 (Q): -5.360 0.200 ----- -0.967 1.720 -0.468 RESID 28 (S): 3.400 -0.298 ----- 1.208 0.021 0.824 RESID 29 (C): 2.849 -0.313 ----- -0.994 3.745 -0.174 RESID 30 (C): 2.524 -0.234 ----- 0.750 1.190 -0.172 RESID 31 (L): -0.455 -0.133 ----- 0.677 0.667 1.236 RESID 32 (I): 1.087 -0.602 ----- 0.292 -2.327 0.713 RESID 33 (E): 2.254 -0.033 ----- -0.667 -1.101 0.074 RESID 34 (D): 3.460 0.008 ----- -0.991 -0.655 0.400 RESID 35 (G): 22.419 ----- ----- 0.695 ----- 0.117 RESID 36 (E): -1.445 0.368 ----- -1.325 1.238 -0.115 RESID 37 (R): 2.132 -0.293 ----- 2.023 0.565 0.380 RESID 38 (C): 4.870 0.067 ----- 0.142 3.716 0.422 RESID 39 (V): -2.157 0.176 ----- -0.198 -1.016 0.017 RESID 40 (R): 4.395 0.069 ----- 1.438 -0.266 1.027 RESID 41 (P): ----- -0.100 ----- -0.165 -0.157 ----- RESID 42 (A): -1.107 -1.061 ----- 2.248 -1.072 0.218 RESID 43 (G): 1.784 ----- ----- -0.112 ----- -0.724 RESID 44 (N): -3.910 0.038 ----- -0.166 1.902 0.129 RESID 45 (A): 1.525 -0.165 ----- 0.921 -2.164 0.591 RESID 46 (S): -5.770 0.543 ----- -0.098 0.625 -0.330 RESID 47 (F): ----- -0.109 ----- 0.895 0.446 ----- RESID 48 (S): -1.556 0.186 ----- -1.895 1.551 -0.365 RESID 49 (K): -4.544 0.136 ----- 0.252 -0.247 0.163 RESID 50 (R): -0.937 0.006 ----- 0.409 0.168 -0.002 RESID 51 (V): 2.842 -0.038 ----- 0.175 0.734 -0.702 RESID 52 (Q): 1.593 -0.417 ----- 0.115 0.671 0.478 RESID 53 (K): -2.285 0.141 ----- -0.089 0.263 0.338 RESID 54 (S): 0.435 0.160 ----- -0.069 0.931 0.261 RESID 55 (I): -4.028 0.207 ----- -1.369 0.867 0.036 RESID 56 (S): -1.558 0.393 ----- -2.092 0.042 -0.428 RESID 57 (Q): 3.048 0.008 ----- 0.345 0.584 0.261 RESID 58 (K): -3.006 -0.035 ----- 1.877 -0.163 0.129 RESID 59 (K): -0.630 0.186 ----- 0.077 0.598 0.270 RESID 60 (L): -1.430 0.168 ----- -1.138 0.521 0.425 RESID 61 (K): ----- 0.071 ----- -0.393 -0.727 ----- RESID 62 (L): -1.147 0.327 ----- -1.270 3.134 0.020 RESID 63 (D): -2.931 0.042 ----- -0.511 0.212 -0.211 RESID 64 (I): -2.346 0.000 ----- 1.904 2.005 0.428 RESID 65 (D): -3.258 0.054 ----- -0.972 -2.591 0.550 RESID 66 (K): 2.277 -0.354 ----- 1.290 -0.719 0.008 RESID 67 (S): -2.163 0.077 ----- -0.743 0.727 0.122 RESID 68 (V): ----- 0.039 ----- 0.029 -0.580 ----- RESID 69 (R): ----- ----- ----- -0.932 ----- ----- RESID 70 (H): -0.952 0.101 ----- 0.534 2.298 -0.631 RESID 71 (L): -2.873 0.476 ----- -0.224 2.257 -0.592 RESID 72 (Y): ----- 0.082 ----- 2.698 -2.620 ----- RESID 73 (I): -1.598 1.244 ----- -0.532 -0.420 0.078 RESID 74 (C): 3.867 0.030 ----- 0.360 2.716 1.201 RESID 75 (D): -1.859 0.274 ----- -0.227 -0.513 0.330 RESID 76 (F): 0.788 0.035 ----- 0.445 -0.981 0.184 RESID 77 (H): 6.073 0.059 ----- 4.123 -0.368 2.542 RESID 78 (K): 3.185 -0.078 ----- 0.367 -0.304 0.362 RESID 79 (N): -1.384 -0.216 ----- -0.111 -0.390 0.376 RESID 80 (F): 0.609 0.122 ----- -0.746 0.929 -0.138 RESID 81 (I): 0.822 -0.079 ----- -0.278 0.886 0.661 RESID 82 (Q): -2.409 0.152 ----- -1.214 0.245 0.178 RESID 83 (S): -1.535 0.245 ----- -1.582 0.589 -0.650 RESID 84 (V): 0.591 0.291 ----- -2.511 1.439 0.413 RESID 85 (R): 1.901 0.224 ----- -1.870 0.814 0.663 RESID 86 (N): 1.305 0.071 ----- -1.352 0.485 0.170 RESID 87 (K): 2.626 0.153 ----- 0.043 0.159 0.195 RESID 88 (R): 3.166 0.434 ----- -1.008 2.118 0.635 RESID 89 (K): 4.406 0.153 ----- -0.170 2.460 0.047 RESID 90 (R): -0.017 0.114 ----- 0.088 2.180 0.261 RESID 91 (K): -0.709 -0.253 ----- 0.980 -1.228 0.528 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 61 Average Difference: -0.436 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 70 Average Difference: -0.057 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 68 Average Difference: 0.029 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 64 Average Difference: -0.445 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 61 Average Difference: -0.214 +/- 0.527 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.337 -0.007 RESID 24 (S): CA 58.130 58.130 58.787 -0.657 RESID 24 (S): CB 63.870 63.870 63.355 0.515 RESID 25 (Y): N 122.160 122.160 119.020 3.140 RESID 25 (Y): HA 4.530 4.530 4.463 0.067 RESID 25 (Y): CA 58.420 58.420 58.723 -0.303 RESID 25 (Y): CB 38.570 38.570 38.694 -0.124 RESID 25 (Y): H 8.310 8.310 7.593 0.717 RESID 26 (G): N 111.370 111.370 111.869 -0.499 RESID 26 (G): CA 45.330 45.330 45.545 -0.215 RESID 26 (G): H 8.300 8.300 8.836 -0.536 RESID 27 (Q): N 118.910 118.910 120.423 -1.513 RESID 27 (Q): HA 4.510 4.510 4.781 -0.271 RESID 27 (Q): CA 55.240 55.240 54.449 0.791 RESID 27 (Q): CB 29.800 29.800 29.987 -0.187 RESID 27 (Q): H 8.050 8.050 8.142 -0.092 RESID 28 (S): N 119.460 119.460 115.096 4.364 RESID 28 (S): HA 4.810 4.810 4.958 -0.148 RESID 28 (S): CA 57.710 57.710 56.484 1.226 RESID 28 (S): CB 65.530 65.530 65.674 -0.144 RESID 28 (S): H 8.800 8.800 8.403 0.397 RESID 29 (C): N 122.160 122.160 118.765 3.395 RESID 29 (C): HA 4.130 4.130 4.533 -0.403 RESID 29 (C): CA 60.620 60.620 61.749 -1.129 RESID 29 (C): CB 32.770 32.770 29.073 3.697 RESID 29 (C): H 8.390 8.390 8.481 -0.091 RESID 30 (C): N 122.320 122.320 119.258 3.062 RESID 30 (C): HA 4.530 4.530 4.888 -0.358 RESID 30 (C): CA 58.810 58.810 56.925 1.885 RESID 30 (C): CB 28.910 28.910 28.195 0.715 RESID 30 (C): H 8.340 8.340 8.310 0.030 RESID 31 (L): N 122.390 122.390 122.868 -0.478 RESID 31 (L): HA 4.640 4.640 4.911 -0.271 RESID 31 (L): CA 55.440 55.440 54.098 1.342 RESID 31 (L): CB 43.490 43.490 43.120 0.370 RESID 31 (L): H 8.460 8.460 7.113 1.347 RESID 32 (I): N 118.890 118.890 118.690 0.200 RESID 32 (I): HA 4.200 4.200 4.659 -0.459 RESID 32 (I): CA 60.440 60.440 60.387 0.053 RESID 32 (I): CB 39.890 39.890 40.769 -0.879 RESID 32 (I): H 8.680 8.680 8.169 0.511 RESID 33 (E): N 128.400 128.400 127.925 0.475 RESID 33 (E): HA 5.080 5.080 5.143 -0.063 RESID 33 (E): CA 54.120 54.120 54.768 -0.648 RESID 33 (E): CB 32.080 32.080 32.360 -0.280 RESID 33 (E): H 8.640 8.640 8.607 0.033 RESID 34 (D): N 130.390 130.390 127.848 2.542 RESID 34 (D): HA 4.310 4.310 4.278 0.032 RESID 34 (D): CA 55.150 55.150 55.692 -0.542 RESID 34 (D): CB 40.050 40.050 40.558 -0.508 RESID 34 (D): H 9.540 9.540 8.855 0.685 RESID 35 (G): N 126.620 126.620 103.692 22.928 RESID 35 (G): CA 45.480 45.480 44.856 0.624 RESID 35 (G): H 8.370 8.370 8.209 0.161 RESID 36 (E): N 120.860 120.860 123.274 -2.414 RESID 36 (E): HA 4.670 4.670 4.204 0.466 RESID 36 (E): CA 54.350 54.350 55.404 -1.054 RESID 36 (E): CB 31.630 31.630 29.839 1.791 RESID 36 (E): H 7.820 7.820 8.013 -0.193 RESID 37 (R): N 129.790 129.790 127.975 1.815 RESID 37 (R): HA 4.200 4.200 4.298 -0.098 RESID 37 (R): CA 56.440 56.440 55.103 1.337 RESID 37 (R): CB 29.710 29.710 28.589 1.121 RESID 37 (R): H 8.930 8.930 8.383 0.547 RESID 38 (C): N 130.950 130.950 125.592 5.358 RESID 38 (C): HA 4.450 4.450 4.291 0.159 RESID 38 (C): CA 60.560 60.560 60.604 -0.044 RESID 38 (C): CB 31.250 31.250 28.724 2.526 RESID 38 (C): H 9.050 9.050 8.184 0.866 RESID 39 (V): N 118.270 118.270 120.622 -2.352 RESID 39 (V): HA 4.710 4.710 4.326 0.384 RESID 39 (V): CA 60.340 60.340 60.504 -0.164 RESID 39 (V): CB 31.290 31.290 31.599 -0.309 RESID 39 (V): H 8.060 8.060 8.151 -0.091 RESID 40 (R): N 127.360 127.360 123.158 4.202 RESID 40 (R): HA 4.430 4.430 4.403 0.027 RESID 40 (R): CA 56.150 56.150 55.001 1.149 RESID 40 (R): CB 29.210 29.210 29.576 -0.366 RESID 40 (R): H 8.950 8.950 7.684 1.266 RESID 41 (P): HA 4.430 4.430 4.432 -0.002 RESID 41 (P): CA 62.690 62.690 62.991 -0.301 RESID 41 (P): CB 32.010 32.010 32.372 -0.362 RESID 42 (A): N 124.260 124.260 123.800 0.460 RESID 42 (A): HA 3.620 3.620 4.765 -1.145 RESID 42 (A): CA 52.930 52.930 50.928 2.002 RESID 42 (A): CB 19.130 19.130 20.771 -1.641 RESID 42 (A): H 8.410 8.410 8.140 0.270 RESID 43 (G): N 112.690 112.690 111.502 1.188 RESID 43 (G): CA 44.240 44.240 45.089 -0.849 RESID 43 (G): H 8.090 8.090 8.442 -0.352 RESID 44 (N): N 116.980 116.980 121.373 -4.393 RESID 44 (N): HA 4.690 4.690 4.341 0.349 RESID 44 (N): CA 53.420 53.420 53.904 -0.484 RESID 44 (N): CB 39.370 39.370 38.217 1.153 RESID 44 (N): H 8.720 8.720 8.888 -0.168 RESID 45 (A): N 124.240 124.240 118.896 5.344 RESID 45 (A): HA 4.640 4.640 4.653 -0.013 RESID 45 (A): CA 52.240 52.240 51.433 0.807 RESID 45 (A): CB 19.540 19.540 22.536 -2.996 RESID 45 (A): H 8.770 8.770 7.883 0.887 RESID 46 (S): N 111.670 111.670 115.721 -4.051 RESID 46 (S): HA 5.300 5.300 4.997 0.303 RESID 46 (S): CA 56.580 56.580 57.496 -0.916 RESID 46 (S): CB 66.490 66.490 65.323 1.167 RESID 46 (S): H 8.060 8.060 8.210 -0.150 RESID 47 (F): HA 4.520 4.520 4.762 -0.242 RESID 47 (F): CA 57.000 57.000 56.423 0.577 RESID 47 (F): CB 38.360 38.360 39.120 -0.760 RESID 48 (S): N 116.970 116.970 118.522 -1.552 RESID 48 (S): HA 4.440 4.440 4.293 0.147 RESID 48 (S): CA 56.950 56.950 58.705 -1.755 RESID 48 (S): CB 65.810 65.810 64.288 1.522 RESID 48 (S): H 7.100 7.100 8.032 -0.932 RESID 49 (K): N 120.650 120.650 123.645 -2.995 RESID 49 (K): HA 3.900 3.900 3.975 -0.075 RESID 49 (K): CA 59.570 59.570 59.728 -0.158 RESID 49 (K): CB 31.790 31.790 32.289 -0.499 RESID 49 (K): H 8.770 8.770 8.549 0.221 RESID 50 (R): N 118.240 118.240 118.102 0.138 RESID 50 (R): HA 4.040 4.040 4.088 -0.048 RESID 50 (R): CA 59.070 59.070 58.306 0.764 RESID 50 (R): CB 30.080 30.080 29.421 0.659 RESID 50 (R): H 8.040 8.040 8.194 -0.154 RESID 51 (V): N 121.680 121.680 118.289 3.391 RESID 51 (V): HA 3.590 3.590 3.893 -0.303 RESID 51 (V): CA 65.940 65.940 65.231 0.709 RESID 51 (V): CB 31.620 31.620 32.090 -0.470 RESID 51 (V): H 7.350 7.350 7.699 -0.349 RESID 52 (Q): N 119.680 119.680 120.377 -0.697 RESID 52 (Q): HA 3.570 3.570 3.625 -0.055 RESID 52 (Q): CA 59.210 59.210 59.303 -0.093 RESID 52 (Q): CB 28.620 28.620 28.171 0.449 RESID 52 (Q): H 8.210 8.210 7.738 0.472 RESID 53 (K): N 118.080 118.080 118.045 0.035 RESID 53 (K): HA 4.160 4.160 3.962 0.198 RESID 53 (K): CA 58.670 58.670 59.087 -0.417 RESID 53 (K): CB 32.120 32.120 31.507 0.613 RESID 53 (K): H 7.960 7.960 7.681 0.279 RESID 54 (S): N 115.450 115.450 114.413 1.037 RESID 54 (S): HA 4.370 4.370 4.281 0.089 RESID 54 (S): CA 61.330 61.330 60.645 0.685 RESID 54 (S): CB 63.690 63.690 63.167 0.523 RESID 54 (S): H 7.800 7.800 7.659 0.141 RESID 55 (I): N 117.670 117.670 120.363 -2.693 RESID 55 (I): HA 4.060 4.060 4.004 0.056 RESID 55 (I): CA 63.330 63.330 63.943 -0.613 RESID 55 (I): CB 38.980 38.980 38.527 0.453 RESID 55 (I): H 7.840 7.840 7.507 0.333 RESID 56 (S): N 115.650 115.650 116.498 -0.848 RESID 56 (S): HA 4.490 4.490 4.144 0.346 RESID 56 (S): CA 60.220 60.220 61.803 -1.583 RESID 56 (S): CB 63.000 63.000 62.831 0.169 RESID 56 (S): H 8.060 8.060 8.436 -0.376 RESID 57 (Q): N 121.830 121.830 120.195 1.635 RESID 57 (Q): HA 4.200 4.200 4.205 -0.005 RESID 57 (Q): CA 58.310 58.310 57.763 0.547 RESID 57 (Q): CB 28.850 28.850 28.889 -0.039 RESID 57 (Q): H 8.620 8.620 7.832 0.788 RESID 58 (K): N 116.960 116.960 117.792 -0.832 RESID 58 (K): HA 4.290 4.290 4.409 -0.119 RESID 58 (K): CA 56.920 56.920 55.160 1.760 RESID 58 (K): CB 32.900 32.900 33.038 -0.138 RESID 58 (K): H 7.950 7.950 7.499 0.451 RESID 59 (K): N 116.960 116.960 120.075 -3.115 RESID 59 (K): HA 4.120 4.120 3.931 0.189 RESID 59 (K): CA 57.090 57.090 57.188 -0.098 RESID 59 (K): CB 30.080 30.080 30.449 -0.369 RESID 59 (K): H 7.950 7.950 7.640 0.310 RESID 60 (L): N 117.540 117.540 118.747 -1.207 RESID 60 (L): HA 4.480 4.480 4.286 0.194 RESID 60 (L): CA 54.500 54.500 55.383 -0.883 RESID 60 (L): CB 42.840 42.840 42.840 0.000 RESID 60 (L): H 7.930 7.930 7.500 0.430 RESID 61 (K): HA 4.390 4.390 4.328 0.062 RESID 61 (K): CA 55.540 55.540 55.966 -0.426 RESID 61 (K): CB 30.050 30.050 31.273 -1.224 RESID 62 (L): N 120.000 120.000 121.635 -1.635 RESID 62 (L): HA 5.250 5.250 5.201 0.049 RESID 62 (L): CA 53.080 53.080 53.849 -0.769 RESID 62 (L): CB 45.760 45.760 44.066 1.694 RESID 62 (L): H 7.470 7.470 7.537 -0.067 RESID 63 (D): N 121.730 121.730 126.287 -4.557 RESID 63 (D): HA 4.860 4.860 4.838 0.022 RESID 63 (D): CA 51.890 51.890 52.365 -0.475 RESID 63 (D): CB 44.910 44.910 44.352 0.558 RESID 63 (D): H 8.620 8.620 9.112 -0.492 RESID 64 (I): N 118.120 118.120 118.593 -0.473 RESID 64 (I): HA 4.210 4.210 4.541 -0.331 RESID 64 (I): CA 60.430 60.430 58.610 1.820 RESID 64 (I): CB 40.420 40.420 40.892 -0.472 RESID 64 (I): H 8.650 8.650 8.205 0.445 RESID 65 (D): N 124.550 124.550 127.998 -3.448 RESID 65 (D): HA 4.570 4.570 4.530 0.040 RESID 65 (D): CA 53.310 53.310 53.798 -0.488 RESID 65 (D): CB 40.440 40.440 40.198 0.242 RESID 65 (D): H 8.630 8.630 8.990 -0.360 RESID 66 (K): N 125.970 125.970 125.681 0.289 RESID 66 (K): HA 4.040 4.040 4.061 -0.021 RESID 66 (K): CA 58.140 58.140 58.580 -0.440 RESID 66 (K): CB 31.990 31.990 32.467 -0.477 RESID 66 (K): H 8.590 8.590 8.253 0.337 RESID 67 (S): N 114.980 114.980 114.756 0.224 RESID 67 (S): HA 4.320 4.320 4.299 0.021 RESID 67 (S): CA 60.330 60.330 61.144 -0.813 RESID 67 (S): CB 63.710 63.710 63.668 0.042 RESID 67 (S): H 8.760 8.760 8.057 0.703 RESID 68 (V): HA 4.250 4.250 3.896 0.354 RESID 68 (V): CA 62.150 62.150 62.697 -0.547 RESID 68 (V): CB 31.900 31.900 32.017 -0.117 RESID 69 (R): CA 56.960 56.960 57.490 -0.530 RESID 70 (H): N 116.270 116.270 113.506 2.764 RESID 70 (H): HA 4.760 4.760 4.599 0.161 RESID 70 (H): CA 55.360 55.360 54.369 0.991 RESID 70 (H): CB 33.100 33.100 30.776 2.324 RESID 70 (H): H 7.390 7.390 8.010 -0.620 RESID 71 (L): N 120.200 120.200 120.848 -0.648 RESID 71 (L): HA 5.060 5.060 4.649 0.411 RESID 71 (L): CA 54.070 54.070 53.286 0.784 RESID 71 (L): CB 42.710 42.710 41.257 1.453 RESID 71 (L): H 7.970 7.970 8.375 -0.405 RESID 72 (Y): HA 5.030 5.030 4.486 0.544 RESID 72 (Y): CA 59.990 59.990 58.226 1.764 RESID 72 (Y): CB 39.440 39.440 39.766 -0.326 RESID 73 (I): N 112.940 112.940 114.114 -1.174 RESID 73 (I): HA 6.080 6.080 4.770 1.310 RESID 73 (I): CA 58.090 58.090 58.330 -0.239 RESID 73 (I): CB 41.820 41.820 42.393 -0.573 RESID 73 (I): H 8.450 8.450 7.938 0.512 RESID 74 (C): N 124.730 124.730 118.851 5.879 RESID 74 (C): HA 5.080 5.080 5.240 -0.160 RESID 74 (C): CA 57.670 57.670 56.858 0.812 RESID 74 (C): CB 33.330 33.330 30.519 2.811 RESID 74 (C): H 9.830 9.830 8.380 1.450 RESID 75 (D): N 120.990 120.990 122.589 -1.599 RESID 75 (D): HA 4.590 4.590 4.286 0.304 RESID 75 (D): CA 57.320 57.320 57.538 -0.218 RESID 75 (D): CB 39.670 39.670 40.462 -0.792 RESID 75 (D): H 9.090 9.090 8.815 0.275 RESID 76 (F): N 122.470 122.470 120.691 1.779 RESID 76 (F): HA 4.230 4.230 4.155 0.075 RESID 76 (F): CA 62.030 62.030 62.106 -0.076 RESID 76 (F): CB 38.190 38.190 39.265 -1.075 RESID 76 (F): H 8.330 8.330 8.144 0.186 RESID 77 (H): N 124.580 124.580 117.781 6.799 RESID 77 (H): HA 4.280 4.280 4.307 -0.027 RESID 77 (H): CA 63.880 63.880 59.665 4.215 RESID 77 (H): CB 29.600 29.600 30.020 -0.419 RESID 77 (H): H 10.300 10.300 7.845 2.455 RESID 78 (K): N 122.930 122.930 120.490 2.440 RESID 78 (K): HA 3.860 3.860 3.934 -0.074 RESID 78 (K): CA 60.550 60.550 60.346 0.204 RESID 78 (K): CB 32.040 32.040 32.367 -0.327 RESID 78 (K): H 8.960 8.960 8.552 0.408 RESID 79 (N): N 116.670 116.670 118.152 -1.482 RESID 79 (N): HA 4.420 4.420 4.461 -0.041 RESID 79 (N): CA 56.030 56.030 56.299 -0.269 RESID 79 (N): CB 38.100 38.100 38.295 -0.195 RESID 79 (N): H 8.230 8.230 7.862 0.368 RESID 80 (F): N 122.600 122.600 120.733 1.867 RESID 80 (F): HA 4.180 4.180 4.172 0.008 RESID 80 (F): CA 60.700 60.700 61.166 -0.466 RESID 80 (F): CB 39.840 39.840 39.089 0.751 RESID 80 (F): H 8.200 8.200 7.838 0.362 RESID 81 (I): N 118.240 118.240 116.211 2.029 RESID 81 (I): HA 3.320 3.320 3.654 -0.334 RESID 81 (I): CA 65.160 65.160 63.975 1.185 RESID 81 (I): CB 38.440 38.440 38.126 0.314 RESID 81 (I): H 8.520 8.520 7.713 0.807 RESID 82 (Q): N 116.370 116.370 120.731 -4.361 RESID 82 (Q): HA 4.100 4.100 3.947 0.153 RESID 82 (Q): CA 57.710 57.710 59.302 -1.592 RESID 82 (Q): CB 28.710 28.710 28.669 0.040 RESID 82 (Q): H 7.670 7.670 8.676 -1.006 RESID 83 (S): N 114.440 114.440 115.867 -1.427 RESID 83 (S): HA 4.300 4.300 4.167 0.133 RESID 83 (S): CA 60.130 60.130 61.609 -1.479 RESID 83 (S): CB 63.570 63.570 62.573 0.997 RESID 83 (S): H 7.810 7.810 8.705 -0.895 RESID 84 (V): N 120.750 120.750 121.623 -0.873 RESID 84 (V): HA 3.970 3.970 3.853 0.117 RESID 84 (V): CA 63.430 63.430 65.787 -2.357 RESID 84 (V): CB 31.960 31.960 31.159 0.801 RESID 84 (V): H 7.790 7.790 7.592 0.198 RESID 85 (R): N 122.090 122.090 120.792 1.298 RESID 85 (R): HA 4.240 4.240 3.967 0.273 RESID 85 (R): CA 56.850 56.850 58.837 -1.987 RESID 85 (R): CB 30.720 30.720 29.567 1.153 RESID 85 (R): H 8.090 8.090 7.783 0.307 RESID 86 (N): N 118.510 118.510 116.334 2.176 RESID 86 (N): HA 4.690 4.690 4.540 0.150 RESID 86 (N): CA 53.380 53.380 54.684 -1.304 RESID 86 (N): CB 38.950 38.950 38.189 0.761 RESID 86 (N): H 8.220 8.220 7.782 0.438 RESID 87 (K): N 121.600 121.600 121.337 0.263 RESID 87 (K): HA 4.310 4.310 4.370 -0.060 RESID 87 (K): CA 56.590 56.590 54.862 1.728 RESID 87 (K): CB 32.870 32.870 30.747 2.123 RESID 87 (K): H 8.150 8.150 7.820 0.330 RESID 88 (R): N 121.920 121.920 125.293 -3.373 RESID 88 (R): HA 4.330 4.330 4.098 0.232 RESID 88 (R): CA 56.110 56.110 56.252 -0.142 RESID 88 (R): CB 30.870 30.870 28.982 1.888 RESID 88 (R): H 8.250 8.250 8.152 0.098 RESID 89 (K): N 123.020 123.020 123.475 -0.455 RESID 89 (K): HA 4.320 4.320 4.161 0.159 RESID 89 (K): CA 56.330 56.330 56.387 -0.057 RESID 89 (K): CB 33.140 33.140 31.095 2.045 RESID 89 (K): H 8.320 8.320 8.107 0.213 RESID 90 (R): N 122.970 122.970 122.088 0.882 RESID 90 (R): HA 4.360 4.360 4.489 -0.129 RESID 90 (R): CA 56.100 56.100 54.949 1.151 RESID 90 (R): CB 31.210 31.210 31.420 -0.210 RESID 90 (R): H 8.360 8.360 7.883 0.477 RESID 91 (K): N 123.680 123.680 122.215 1.465 RESID 91 (K): HA 4.380 4.380 4.531 -0.151 RESID 91 (K): CA 56.620 56.620 56.035 0.585 RESID 91 (K): CB 33.070 33.070 32.611 0.459 RESID 91 (K): H 8.450 8.450 8.327 0.123 N HA C CA CB H RESID 25 (Y): 3.140 0.067 ----- -0.303 -0.124 0.717 RESID 26 (G): -0.499 ----- ----- -0.215 ----- -0.536 RESID 27 (Q): -1.513 -0.271 ----- 0.791 -0.187 -0.092 RESID 28 (S): 4.364 -0.148 ----- 1.226 -0.144 0.397 RESID 29 (C): 3.395 -0.403 ----- -1.129 3.697 -0.091 RESID 30 (C): 3.062 -0.358 ----- 1.885 0.715 0.030 RESID 31 (L): -0.478 -0.271 ----- 1.342 0.370 1.347 RESID 32 (I): 0.200 -0.459 ----- 0.053 -0.879 0.511 RESID 33 (E): 0.475 -0.063 ----- -0.648 -0.280 0.033 RESID 34 (D): 2.542 0.032 ----- -0.542 -0.508 0.685 RESID 35 (G): 22.928 ----- ----- 0.624 ----- 0.161 RESID 36 (E): -2.414 0.466 ----- -1.054 1.791 -0.193 RESID 37 (R): 1.815 -0.098 ----- 1.337 1.121 0.547 RESID 38 (C): 5.358 0.159 ----- -0.044 2.526 0.866 RESID 39 (V): -2.352 0.384 ----- -0.164 -0.309 -0.091 RESID 40 (R): 4.202 0.027 ----- 1.149 -0.366 1.266 RESID 41 (P): ----- -0.002 ----- -0.301 -0.362 ----- RESID 42 (A): 0.460 -1.145 ----- 2.002 -1.641 0.270 RESID 43 (G): 1.188 ----- ----- -0.849 ----- -0.352 RESID 44 (N): -4.393 0.349 ----- -0.484 1.153 -0.168 RESID 45 (A): 5.344 -0.013 ----- 0.807 -2.996 0.887 RESID 46 (S): -4.051 0.303 ----- -0.916 1.167 -0.150 RESID 47 (F): ----- -0.242 ----- 0.577 -0.760 ----- RESID 48 (S): -1.552 0.147 ----- -1.755 1.522 -0.932 RESID 49 (K): -2.995 -0.075 ----- -0.158 -0.499 0.221 RESID 50 (R): 0.138 -0.048 ----- 0.764 0.659 -0.154 RESID 51 (V): 3.391 -0.303 ----- 0.709 -0.470 -0.349 RESID 52 (Q): -0.697 -0.055 ----- -0.093 0.449 0.472 RESID 53 (K): 0.035 0.198 ----- -0.417 0.613 0.279 RESID 54 (S): 1.037 0.089 ----- 0.685 0.523 0.141 RESID 55 (I): -2.693 0.056 ----- -0.613 0.453 0.333 RESID 56 (S): -0.848 0.346 ----- -1.583 0.169 -0.376 RESID 57 (Q): 1.635 -0.005 ----- 0.547 -0.039 0.788 RESID 58 (K): -0.832 -0.119 ----- 1.760 -0.138 0.451 RESID 59 (K): -3.115 0.189 ----- -0.098 -0.369 0.310 RESID 60 (L): -1.207 0.194 ----- -0.883 0.000 0.430 RESID 61 (K): ----- 0.062 ----- -0.426 -1.224 ----- RESID 62 (L): -1.635 0.049 ----- -0.769 1.694 -0.067 RESID 63 (D): -4.557 0.022 ----- -0.475 0.558 -0.492 RESID 64 (I): -0.473 -0.331 ----- 1.820 -0.472 0.445 RESID 65 (D): -3.448 0.040 ----- -0.488 0.242 -0.360 RESID 66 (K): 0.289 -0.021 ----- -0.440 -0.477 0.337 RESID 67 (S): 0.224 0.021 ----- -0.813 0.042 0.703 RESID 68 (V): ----- 0.354 ----- -0.547 -0.117 ----- RESID 69 (R): ----- ----- ----- -0.530 ----- ----- RESID 70 (H): 2.764 0.161 ----- 0.991 2.324 -0.620 RESID 71 (L): -0.648 0.411 ----- 0.784 1.453 -0.405 RESID 72 (Y): ----- 0.544 ----- 1.764 -0.326 ----- RESID 73 (I): -1.174 1.310 ----- -0.239 -0.573 0.512 RESID 74 (C): 5.879 -0.160 ----- 0.812 2.811 1.450 RESID 75 (D): -1.599 0.304 ----- -0.218 -0.792 0.275 RESID 76 (F): 1.779 0.075 ----- -0.076 -1.075 0.186 RESID 77 (H): 6.799 -0.027 ----- 4.215 -0.419 2.455 RESID 78 (K): 2.440 -0.074 ----- 0.204 -0.327 0.408 RESID 79 (N): -1.482 -0.041 ----- -0.269 -0.195 0.368 RESID 80 (F): 1.867 0.008 ----- -0.466 0.751 0.362 RESID 81 (I): 2.029 -0.334 ----- 1.185 0.314 0.807 RESID 82 (Q): -4.361 0.153 ----- -1.592 0.040 -1.006 RESID 83 (S): -1.427 0.133 ----- -1.479 0.997 -0.895 RESID 84 (V): -0.873 0.117 ----- -2.357 0.801 0.198 RESID 85 (R): 1.298 0.273 ----- -1.987 1.153 0.307 RESID 86 (N): 2.176 0.150 ----- -1.304 0.761 0.438 RESID 87 (K): 0.263 -0.060 ----- 1.728 2.123 0.330 RESID 88 (R): -3.373 0.232 ----- -0.142 1.888 0.098 RESID 89 (K): -0.455 0.159 ----- -0.057 2.045 0.213 RESID 90 (R): 0.882 -0.129 ----- 1.151 -0.210 0.477 RESID 91 (K): 1.465 -0.151 ----- 0.585 0.459 0.123 DATA CS_STAT_INFO N RMS: 3.944 ppm Count: 61 Average Difference: -0.651 +/- 3.923 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 70 Average Difference: -0.041 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 68 Average Difference: -0.058 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 64 Average Difference: -0.338 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 61 Average Difference: -0.235 +/- 0.585 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.225 0.105 RESID 24 (S): CA 58.130 58.130 59.177 -1.047 RESID 24 (S): CB 63.870 63.870 63.083 0.787 RESID 25 (Y): N 122.160 122.160 121.972 0.188 RESID 25 (Y): HA 4.530 4.530 4.516 0.014 RESID 25 (Y): CA 58.420 58.420 58.022 0.398 RESID 25 (Y): CB 38.570 38.570 38.744 -0.174 RESID 25 (Y): H 8.310 8.310 7.481 0.829 RESID 26 (G): N 111.370 111.370 110.883 0.487 RESID 26 (G): CA 45.330 45.330 45.331 -0.001 RESID 26 (G): H 8.300 8.300 8.486 -0.186 RESID 27 (Q): N 118.910 118.910 121.028 -2.118 RESID 27 (Q): HA 4.510 4.510 4.628 -0.118 RESID 27 (Q): CA 55.240 55.240 54.766 0.474 RESID 27 (Q): CB 29.800 29.800 29.693 0.107 RESID 27 (Q): H 8.050 8.050 8.253 -0.203 RESID 28 (S): N 119.460 119.460 117.977 1.483 RESID 28 (S): HA 4.810 4.810 5.144 -0.334 RESID 28 (S): CA 57.710 57.710 57.296 0.414 RESID 28 (S): CB 65.530 65.530 66.192 -0.662 RESID 28 (S): H 8.800 8.800 8.596 0.204 RESID 29 (C): N 122.160 122.160 120.309 1.851 RESID 29 (C): HA 4.130 4.130 4.474 -0.344 RESID 29 (C): CA 60.620 60.620 60.338 0.282 RESID 29 (C): CB 32.770 32.770 27.706 5.064 RESID 29 (C): H 8.390 8.390 8.574 -0.184 RESID 30 (C): N 122.320 122.320 121.339 0.981 RESID 30 (C): HA 4.530 4.530 4.898 -0.368 RESID 30 (C): CA 58.810 58.810 56.641 2.169 RESID 30 (C): CB 28.910 28.910 28.827 0.083 RESID 30 (C): H 8.340 8.340 8.408 -0.068 RESID 31 (L): N 122.390 122.390 122.465 -0.075 RESID 31 (L): HA 4.640 4.640 4.881 -0.241 RESID 31 (L): CA 55.440 55.440 54.590 0.850 RESID 31 (L): CB 43.490 43.490 42.518 0.972 RESID 31 (L): H 8.460 8.460 7.123 1.337 RESID 32 (I): N 118.890 118.890 118.454 0.436 RESID 32 (I): HA 4.200 4.200 4.790 -0.590 RESID 32 (I): CA 60.440 60.440 60.056 0.384 RESID 32 (I): CB 39.890 39.890 41.654 -1.764 RESID 32 (I): H 8.680 8.680 8.353 0.327 RESID 33 (E): N 128.400 128.400 126.262 2.138 RESID 33 (E): HA 5.080 5.080 5.178 -0.098 RESID 33 (E): CA 54.120 54.120 54.857 -0.737 RESID 33 (E): CB 32.080 32.080 33.267 -1.187 RESID 33 (E): H 8.640 8.640 8.720 -0.080 RESID 34 (D): N 130.390 130.390 127.371 3.019 RESID 34 (D): HA 4.310 4.310 4.271 0.039 RESID 34 (D): CA 55.150 55.150 55.758 -0.608 RESID 34 (D): CB 40.050 40.050 40.190 -0.140 RESID 34 (D): H 9.540 9.540 9.057 0.483 RESID 35 (G): N 126.620 126.620 104.566 22.054 RESID 35 (G): CA 45.480 45.480 44.887 0.593 RESID 35 (G): H 8.370 8.370 8.428 -0.058 RESID 36 (E): N 120.860 120.860 123.271 -2.411 RESID 36 (E): HA 4.670 4.670 4.181 0.489 RESID 36 (E): CA 54.350 54.350 55.648 -1.298 RESID 36 (E): CB 31.630 31.630 29.970 1.660 RESID 36 (E): H 7.820 7.820 7.954 -0.134 RESID 37 (R): N 129.790 129.790 127.897 1.893 RESID 37 (R): HA 4.200 4.200 4.304 -0.104 RESID 37 (R): CA 56.440 56.440 55.350 1.090 RESID 37 (R): CB 29.710 29.710 29.058 0.652 RESID 37 (R): H 8.930 8.930 8.377 0.553 RESID 38 (C): N 130.950 130.950 126.616 4.334 RESID 38 (C): HA 4.450 4.450 4.303 0.147 RESID 38 (C): CA 60.560 60.560 60.183 0.377 RESID 38 (C): CB 31.250 31.250 27.864 3.386 RESID 38 (C): H 9.050 9.050 8.379 0.671 RESID 39 (V): N 118.270 118.270 121.639 -3.369 RESID 39 (V): HA 4.710 4.710 4.317 0.393 RESID 39 (V): CA 60.340 60.340 61.213 -0.873 RESID 39 (V): CB 31.290 31.290 31.244 0.047 RESID 39 (V): H 8.060 8.060 8.014 0.046 RESID 40 (R): N 127.360 127.360 122.640 4.720 RESID 40 (R): HA 4.430 4.430 4.328 0.102 RESID 40 (R): CA 56.150 56.150 54.878 1.272 RESID 40 (R): CB 29.210 29.210 29.514 -0.304 RESID 40 (R): H 8.950 8.950 7.658 1.292 RESID 41 (P): HA 4.430 4.430 4.576 -0.146 RESID 41 (P): CA 62.690 62.690 62.625 0.065 RESID 41 (P): CB 32.010 32.010 32.105 -0.095 RESID 42 (A): N 124.260 124.260 126.188 -1.928 RESID 42 (A): HA 3.620 3.620 4.507 -0.887 RESID 42 (A): CA 52.930 52.930 51.265 1.665 RESID 42 (A): CB 19.130 19.130 20.380 -1.250 RESID 42 (A): H 8.410 8.410 7.978 0.432 RESID 43 (G): N 112.690 112.690 108.517 4.173 RESID 43 (G): CA 44.240 44.240 45.383 -1.143 RESID 43 (G): H 8.090 8.090 7.960 0.130 RESID 44 (N): N 116.980 116.980 118.293 -1.313 RESID 44 (N): HA 4.690 4.690 4.578 0.112 RESID 44 (N): CA 53.420 53.420 54.434 -1.014 RESID 44 (N): CB 39.370 39.370 38.315 1.055 RESID 44 (N): H 8.720 8.720 8.600 0.120 RESID 45 (A): N 124.240 124.240 122.065 2.175 RESID 45 (A): HA 4.640 4.640 4.452 0.188 RESID 45 (A): CA 52.240 52.240 52.269 -0.029 RESID 45 (A): CB 19.540 19.540 19.468 0.072 RESID 45 (A): H 8.770 8.770 8.377 0.393 RESID 46 (S): N 111.670 111.670 119.483 -7.813 RESID 46 (S): HA 5.300 5.300 4.807 0.493 RESID 46 (S): CA 56.580 56.580 56.445 0.135 RESID 46 (S): CB 66.490 66.490 65.895 0.595 RESID 46 (S): H 8.060 8.060 8.533 -0.473 RESID 47 (F): HA 4.520 4.520 4.505 0.015 RESID 47 (F): CA 57.000 57.000 56.132 0.868 RESID 47 (F): CB 38.360 38.360 37.871 0.489 RESID 48 (S): N 116.970 116.970 117.712 -0.742 RESID 48 (S): HA 4.440 4.440 4.121 0.319 RESID 48 (S): CA 56.950 56.950 59.072 -2.123 RESID 48 (S): CB 65.810 65.810 63.724 2.086 RESID 48 (S): H 7.100 7.100 7.696 -0.596 RESID 49 (K): N 120.650 120.650 124.618 -3.968 RESID 49 (K): HA 3.900 3.900 3.840 0.060 RESID 49 (K): CA 59.570 59.570 59.339 0.231 RESID 49 (K): CB 31.790 31.790 32.312 -0.522 RESID 49 (K): H 8.770 8.770 8.772 -0.002 RESID 50 (R): N 118.240 118.240 117.844 0.396 RESID 50 (R): HA 4.040 4.040 4.039 0.001 RESID 50 (R): CA 59.070 59.070 58.816 0.254 RESID 50 (R): CB 30.080 30.080 29.896 0.184 RESID 50 (R): H 8.040 8.040 8.152 -0.112 RESID 51 (V): N 121.680 121.680 118.929 2.751 RESID 51 (V): HA 3.590 3.590 3.633 -0.043 RESID 51 (V): CA 65.940 65.940 65.870 0.070 RESID 51 (V): CB 31.620 31.620 31.284 0.336 RESID 51 (V): H 7.350 7.350 7.861 -0.510 RESID 52 (Q): N 119.680 119.680 118.901 0.779 RESID 52 (Q): HA 3.570 3.570 3.788 -0.218 RESID 52 (Q): CA 59.210 59.210 58.658 0.552 RESID 52 (Q): CB 28.620 28.620 27.548 1.072 RESID 52 (Q): H 8.210 8.210 7.443 0.767 RESID 53 (K): N 118.080 118.080 120.026 -1.946 RESID 53 (K): HA 4.160 4.160 3.970 0.191 RESID 53 (K): CA 58.670 58.670 59.157 -0.487 RESID 53 (K): CB 32.120 32.120 31.899 0.221 RESID 53 (K): H 7.960 7.960 7.541 0.419 RESID 54 (S): N 115.450 115.450 115.537 -0.087 RESID 54 (S): HA 4.370 4.370 4.119 0.251 RESID 54 (S): CA 61.330 61.330 61.237 0.093 RESID 54 (S): CB 63.690 63.690 62.935 0.755 RESID 54 (S): H 7.800 7.800 7.553 0.247 RESID 55 (I): N 117.670 117.670 120.483 -2.813 RESID 55 (I): HA 4.060 4.060 3.710 0.350 RESID 55 (I): CA 63.330 63.330 64.612 -1.282 RESID 55 (I): CB 38.980 38.980 38.074 0.906 RESID 55 (I): H 7.840 7.840 7.354 0.486 RESID 56 (S): N 115.650 115.650 115.707 -0.057 RESID 56 (S): HA 4.490 4.490 4.117 0.373 RESID 56 (S): CA 60.220 60.220 61.699 -1.479 RESID 56 (S): CB 63.000 63.000 63.134 -0.134 RESID 56 (S): H 8.060 8.060 7.816 0.244 RESID 57 (Q): N 121.830 121.830 119.299 2.531 RESID 57 (Q): HA 4.200 4.200 4.184 0.016 RESID 57 (Q): CA 58.310 58.310 57.463 0.847 RESID 57 (Q): CB 28.850 28.850 28.661 0.189 RESID 57 (Q): H 8.620 8.620 7.794 0.826 RESID 58 (K): N 116.960 116.960 116.942 0.018 RESID 58 (K): HA 4.290 4.290 4.462 -0.172 RESID 58 (K): CA 56.920 56.920 55.346 1.574 RESID 58 (K): CB 32.900 32.900 33.663 -0.763 RESID 58 (K): H 7.950 7.950 7.460 0.490 RESID 59 (K): N 116.960 116.960 118.153 -1.193 RESID 59 (K): HA 4.120 4.120 3.894 0.226 RESID 59 (K): CA 57.090 57.090 57.066 0.023 RESID 59 (K): CB 30.080 30.080 29.678 0.402 RESID 59 (K): H 7.950 7.950 7.815 0.135 RESID 60 (L): N 117.540 117.540 118.607 -1.067 RESID 60 (L): HA 4.480 4.480 4.384 0.096 RESID 60 (L): CA 54.500 54.500 54.983 -0.483 RESID 60 (L): CB 42.840 42.840 42.557 0.283 RESID 60 (L): H 7.930 7.930 7.436 0.494 RESID 61 (K): HA 4.390 4.390 4.195 0.195 RESID 61 (K): CA 55.540 55.540 56.596 -1.056 RESID 61 (K): CB 30.050 30.050 30.931 -0.881 RESID 62 (L): N 120.000 120.000 120.890 -0.890 RESID 62 (L): HA 5.250 5.250 5.083 0.167 RESID 62 (L): CA 53.080 53.080 53.893 -0.813 RESID 62 (L): CB 45.760 45.760 42.596 3.164 RESID 62 (L): H 7.470 7.470 7.621 -0.151 RESID 63 (D): N 121.730 121.730 125.092 -3.362 RESID 63 (D): HA 4.860 4.860 4.912 -0.052 RESID 63 (D): CA 51.890 51.890 51.785 0.105 RESID 63 (D): CB 44.910 44.910 44.771 0.139 RESID 63 (D): H 8.620 8.620 8.949 -0.329 RESID 64 (I): N 118.120 118.120 119.438 -1.318 RESID 64 (I): HA 4.210 4.210 4.452 -0.242 RESID 64 (I): CA 60.430 60.430 58.847 1.583 RESID 64 (I): CB 40.420 40.420 40.422 -0.002 RESID 64 (I): H 8.650 8.650 8.200 0.450 RESID 65 (D): N 124.550 124.550 128.425 -3.875 RESID 65 (D): HA 4.570 4.570 4.447 0.123 RESID 65 (D): CA 53.310 53.310 54.502 -1.192 RESID 65 (D): CB 40.440 40.440 41.186 -0.746 RESID 65 (D): H 8.630 8.630 8.605 0.025 RESID 66 (K): N 125.970 125.970 125.054 0.916 RESID 66 (K): HA 4.040 4.040 4.124 -0.084 RESID 66 (K): CA 58.140 58.140 57.995 0.145 RESID 66 (K): CB 31.990 31.990 32.181 -0.191 RESID 66 (K): H 8.590 8.590 8.433 0.157 RESID 67 (S): N 114.980 114.980 114.197 0.783 RESID 67 (S): HA 4.320 4.320 4.342 -0.022 RESID 67 (S): CA 60.330 60.330 60.880 -0.550 RESID 67 (S): CB 63.710 63.710 63.340 0.370 RESID 67 (S): H 8.760 8.760 8.190 0.570 RESID 68 (V): HA 4.250 4.250 3.952 0.298 RESID 68 (V): CA 62.150 62.150 62.154 -0.004 RESID 68 (V): CB 31.900 31.900 32.050 -0.150 RESID 69 (R): CA 56.960 56.960 57.555 -0.595 RESID 70 (H): N 116.270 116.270 112.039 4.231 RESID 70 (H): HA 4.760 4.760 4.895 -0.135 RESID 70 (H): CA 55.360 55.360 53.172 2.188 RESID 70 (H): CB 33.100 33.100 32.448 0.652 RESID 70 (H): H 7.390 7.390 8.043 -0.652 RESID 71 (L): N 120.200 120.200 122.545 -2.345 RESID 71 (L): HA 5.060 5.060 4.639 0.421 RESID 71 (L): CA 54.070 54.070 54.267 -0.197 RESID 71 (L): CB 42.710 42.710 40.696 2.014 RESID 71 (L): H 7.970 7.970 8.701 -0.731 RESID 72 (Y): HA 5.030 5.030 4.976 0.054 RESID 72 (Y): CA 59.990 59.990 57.151 2.839 RESID 72 (Y): CB 39.440 39.440 41.823 -2.383 RESID 73 (I): N 112.940 112.940 114.657 -1.717 RESID 73 (I): HA 6.080 6.080 4.908 1.172 RESID 73 (I): CA 58.090 58.090 58.390 -0.300 RESID 73 (I): CB 41.820 41.820 42.628 -0.808 RESID 73 (I): H 8.450 8.450 8.631 -0.181 RESID 74 (C): N 124.730 124.730 118.411 6.319 RESID 74 (C): HA 5.080 5.080 5.235 -0.155 RESID 74 (C): CA 57.670 57.670 57.118 0.552 RESID 74 (C): CB 33.330 33.330 30.567 2.763 RESID 74 (C): H 9.830 9.830 8.470 1.360 RESID 75 (D): N 120.990 120.990 122.752 -1.762 RESID 75 (D): HA 4.590 4.590 4.340 0.250 RESID 75 (D): CA 57.320 57.320 57.350 -0.030 RESID 75 (D): CB 39.670 39.670 40.216 -0.546 RESID 75 (D): H 9.090 9.090 9.016 0.074 RESID 76 (F): N 122.470 122.470 121.631 0.839 RESID 76 (F): HA 4.230 4.230 4.110 0.120 RESID 76 (F): CA 62.030 62.030 62.075 -0.045 RESID 76 (F): CB 38.190 38.190 39.142 -0.952 RESID 76 (F): H 8.330 8.330 8.195 0.135 RESID 77 (H): N 124.580 124.580 117.141 7.439 RESID 77 (H): HA 4.280 4.280 4.349 -0.069 RESID 77 (H): CA 63.880 63.880 59.180 4.700 RESID 77 (H): CB 29.600 29.600 30.058 -0.458 RESID 77 (H): H 10.300 10.300 7.867 2.433 RESID 78 (K): N 122.930 122.930 120.264 2.666 RESID 78 (K): HA 3.860 3.860 3.986 -0.126 RESID 78 (K): CA 60.550 60.550 60.068 0.482 RESID 78 (K): CB 32.040 32.040 32.377 -0.337 RESID 78 (K): H 8.960 8.960 8.328 0.632 RESID 79 (N): N 116.670 116.670 117.983 -1.313 RESID 79 (N): HA 4.420 4.420 4.519 -0.099 RESID 79 (N): CA 56.030 56.030 56.131 -0.101 RESID 79 (N): CB 38.100 38.100 38.325 -0.225 RESID 79 (N): H 8.230 8.230 7.999 0.231 RESID 80 (F): N 122.600 122.600 121.569 1.031 RESID 80 (F): HA 4.180 4.180 4.164 0.016 RESID 80 (F): CA 60.700 60.700 61.565 -0.865 RESID 80 (F): CB 39.840 39.840 39.214 0.626 RESID 80 (F): H 8.200 8.200 7.996 0.204 RESID 81 (I): N 118.240 118.240 115.868 2.372 RESID 81 (I): HA 3.320 3.320 3.710 -0.390 RESID 81 (I): CA 65.160 65.160 63.863 1.297 RESID 81 (I): CB 38.440 38.440 37.682 0.758 RESID 81 (I): H 8.520 8.520 7.894 0.626 RESID 82 (Q): N 116.370 116.370 118.461 -2.091 RESID 82 (Q): HA 4.100 4.100 4.138 -0.038 RESID 82 (Q): CA 57.710 57.710 58.498 -0.788 RESID 82 (Q): CB 28.710 28.710 29.283 -0.573 RESID 82 (Q): H 7.670 7.670 7.774 -0.104 RESID 83 (S): N 114.440 114.440 116.463 -2.023 RESID 83 (S): HA 4.300 4.300 4.248 0.052 RESID 83 (S): CA 60.130 60.130 61.598 -1.468 RESID 83 (S): CB 63.570 63.570 62.920 0.650 RESID 83 (S): H 7.810 7.810 8.520 -0.710 RESID 84 (V): N 120.750 120.750 118.775 1.975 RESID 84 (V): HA 3.970 3.970 3.797 0.173 RESID 84 (V): CA 63.430 63.430 64.385 -0.955 RESID 84 (V): CB 31.960 31.960 30.596 1.364 RESID 84 (V): H 7.790 7.790 7.549 0.241 RESID 85 (R): N 122.090 122.090 118.919 3.171 RESID 85 (R): HA 4.240 4.240 4.454 -0.214 RESID 85 (R): CA 56.850 56.850 56.073 0.777 RESID 85 (R): CB 30.720 30.720 31.914 -1.194 RESID 85 (R): H 8.090 8.090 7.582 0.508 RESID 86 (N): N 118.510 118.510 120.296 -1.786 RESID 86 (N): HA 4.690 4.690 4.717 -0.027 RESID 86 (N): CA 53.380 53.380 53.393 -0.013 RESID 86 (N): CB 38.950 38.950 39.336 -0.386 RESID 86 (N): H 8.220 8.220 7.971 0.249 RESID 87 (K): N 121.600 121.600 118.398 3.202 RESID 87 (K): HA 4.310 4.310 4.488 -0.178 RESID 87 (K): CA 56.590 56.590 55.994 0.596 RESID 87 (K): CB 32.870 32.870 32.486 0.384 RESID 87 (K): H 8.150 8.150 8.134 0.016 RESID 88 (R): N 121.920 121.920 119.763 2.157 RESID 88 (R): HA 4.330 4.330 4.584 -0.254 RESID 88 (R): CA 56.110 56.110 56.494 -0.384 RESID 88 (R): CB 30.870 30.870 30.994 -0.124 RESID 88 (R): H 8.250 8.250 8.606 -0.356 RESID 89 (K): N 123.020 123.020 119.859 3.161 RESID 89 (K): HA 4.320 4.320 4.517 -0.197 RESID 89 (K): CA 56.330 56.330 55.338 0.992 RESID 89 (K): CB 33.140 33.140 34.771 -1.631 RESID 89 (K): H 8.320 8.320 7.793 0.527 RESID 90 (R): N 122.970 122.970 123.420 -0.450 RESID 90 (R): HA 4.360 4.360 4.249 0.111 RESID 90 (R): CA 56.100 56.100 56.066 0.034 RESID 90 (R): CB 31.210 31.210 29.346 1.864 RESID 90 (R): H 8.360 8.360 8.618 -0.258 RESID 91 (K): N 123.680 123.680 124.490 -0.810 RESID 91 (K): HA 4.380 4.380 4.220 0.160 RESID 91 (K): CA 56.620 56.620 56.345 0.275 RESID 91 (K): CB 33.070 33.070 32.686 0.384 RESID 91 (K): H 8.450 8.450 7.841 0.609 N HA C CA CB H RESID 25 (Y): 0.188 0.014 ----- 0.398 -0.174 0.829 RESID 26 (G): 0.487 ----- ----- -0.001 ----- -0.186 RESID 27 (Q): -2.118 -0.118 ----- 0.474 0.107 -0.203 RESID 28 (S): 1.483 -0.334 ----- 0.414 -0.662 0.204 RESID 29 (C): 1.851 -0.344 ----- 0.282 5.064 -0.184 RESID 30 (C): 0.981 -0.368 ----- 2.169 0.083 -0.068 RESID 31 (L): -0.075 -0.241 ----- 0.850 0.972 1.337 RESID 32 (I): 0.436 -0.590 ----- 0.384 -1.764 0.327 RESID 33 (E): 2.138 -0.098 ----- -0.737 -1.187 -0.080 RESID 34 (D): 3.019 0.039 ----- -0.608 -0.140 0.483 RESID 35 (G): 22.054 ----- ----- 0.593 ----- -0.058 RESID 36 (E): -2.411 0.489 ----- -1.298 1.660 -0.134 RESID 37 (R): 1.893 -0.104 ----- 1.090 0.652 0.553 RESID 38 (C): 4.334 0.147 ----- 0.377 3.386 0.671 RESID 39 (V): -3.369 0.393 ----- -0.873 0.047 0.046 RESID 40 (R): 4.720 0.102 ----- 1.272 -0.304 1.292 RESID 41 (P): ----- -0.146 ----- 0.065 -0.095 ----- RESID 42 (A): -1.928 -0.887 ----- 1.665 -1.250 0.432 RESID 43 (G): 4.173 ----- ----- -1.143 ----- 0.130 RESID 44 (N): -1.313 0.112 ----- -1.014 1.055 0.120 RESID 45 (A): 2.175 0.188 ----- -0.029 0.072 0.393 RESID 46 (S): -7.813 0.493 ----- 0.135 0.595 -0.473 RESID 47 (F): ----- 0.015 ----- 0.868 0.489 ----- RESID 48 (S): -0.742 0.319 ----- -2.123 2.086 -0.596 RESID 49 (K): -3.968 0.060 ----- 0.231 -0.522 -0.002 RESID 50 (R): 0.396 0.001 ----- 0.254 0.184 -0.112 RESID 51 (V): 2.751 -0.043 ----- 0.070 0.336 -0.510 RESID 52 (Q): 0.779 -0.218 ----- 0.552 1.072 0.767 RESID 53 (K): -1.946 0.191 ----- -0.487 0.221 0.419 RESID 54 (S): -0.087 0.251 ----- 0.093 0.755 0.247 RESID 55 (I): -2.813 0.350 ----- -1.282 0.906 0.486 RESID 56 (S): -0.057 0.373 ----- -1.479 -0.134 0.244 RESID 57 (Q): 2.531 0.016 ----- 0.847 0.189 0.826 RESID 58 (K): 0.018 -0.172 ----- 1.574 -0.763 0.490 RESID 59 (K): -1.193 0.226 ----- 0.023 0.402 0.135 RESID 60 (L): -1.067 0.096 ----- -0.483 0.283 0.494 RESID 61 (K): ----- 0.195 ----- -1.056 -0.881 ----- RESID 62 (L): -0.890 0.167 ----- -0.813 3.164 -0.151 RESID 63 (D): -3.362 -0.052 ----- 0.105 0.139 -0.329 RESID 64 (I): -1.318 -0.242 ----- 1.583 -0.002 0.450 RESID 65 (D): -3.875 0.123 ----- -1.192 -0.746 0.025 RESID 66 (K): 0.916 -0.084 ----- 0.145 -0.191 0.157 RESID 67 (S): 0.783 -0.022 ----- -0.550 0.370 0.570 RESID 68 (V): ----- 0.298 ----- -0.004 -0.150 ----- RESID 69 (R): ----- ----- ----- -0.595 ----- ----- RESID 70 (H): 4.231 -0.135 ----- 2.188 0.652 -0.652 RESID 71 (L): -2.345 0.421 ----- -0.197 2.014 -0.731 RESID 72 (Y): ----- 0.054 ----- 2.839 -2.383 ----- RESID 73 (I): -1.717 1.172 ----- -0.300 -0.808 -0.181 RESID 74 (C): 6.319 -0.155 ----- 0.552 2.763 1.360 RESID 75 (D): -1.762 0.250 ----- -0.030 -0.546 0.074 RESID 76 (F): 0.839 0.120 ----- -0.045 -0.952 0.135 RESID 77 (H): 7.439 -0.069 ----- 4.700 -0.458 2.433 RESID 78 (K): 2.666 -0.126 ----- 0.482 -0.337 0.632 RESID 79 (N): -1.313 -0.099 ----- -0.101 -0.225 0.231 RESID 80 (F): 1.031 0.016 ----- -0.865 0.626 0.204 RESID 81 (I): 2.372 -0.390 ----- 1.297 0.758 0.626 RESID 82 (Q): -2.091 -0.038 ----- -0.788 -0.573 -0.104 RESID 83 (S): -2.023 0.052 ----- -1.468 0.650 -0.710 RESID 84 (V): 1.975 0.173 ----- -0.955 1.364 0.241 RESID 85 (R): 3.171 -0.214 ----- 0.777 -1.194 0.508 RESID 86 (N): -1.786 -0.027 ----- -0.013 -0.386 0.249 RESID 87 (K): 3.202 -0.178 ----- 0.596 0.384 0.016 RESID 88 (R): 2.157 -0.254 ----- -0.384 -0.124 -0.356 RESID 89 (K): 3.161 -0.197 ----- 0.992 -1.631 0.527 RESID 90 (R): -0.450 0.111 ----- 0.034 1.864 -0.258 RESID 91 (K): -0.810 0.160 ----- 0.275 0.384 0.609 DATA CS_STAT_INFO N RMS: 3.905 ppm Count: 61 Average Difference: -0.689 +/- 3.875 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 70 Average Difference: -0.030 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 68 Average Difference: -0.137 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 64 Average Difference: -0.281 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 61 Average Difference: -0.228 +/- 0.546 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.409 -0.079 RESID 24 (S): CA 58.130 58.130 57.668 0.462 RESID 24 (S): CB 63.870 63.870 63.875 -0.005 RESID 25 (Y): N 122.160 122.160 120.141 2.019 RESID 25 (Y): HA 4.530 4.530 4.844 -0.314 RESID 25 (Y): CA 58.420 58.420 57.586 0.834 RESID 25 (Y): CB 38.570 38.570 39.470 -0.900 RESID 25 (Y): H 8.310 8.310 7.566 0.744 RESID 26 (G): N 111.370 111.370 109.256 2.114 RESID 26 (G): CA 45.330 45.330 45.738 -0.408 RESID 26 (G): H 8.300 8.300 8.731 -0.431 RESID 27 (Q): N 118.910 118.910 121.306 -2.396 RESID 27 (Q): HA 4.510 4.510 4.457 0.053 RESID 27 (Q): CA 55.240 55.240 55.149 0.091 RESID 27 (Q): CB 29.800 29.800 29.117 0.682 RESID 27 (Q): H 8.050 8.050 8.089 -0.039 RESID 28 (S): N 119.460 119.460 116.066 3.394 RESID 28 (S): HA 4.810 4.810 5.026 -0.216 RESID 28 (S): CA 57.710 57.710 56.977 0.733 RESID 28 (S): CB 65.530 65.530 66.245 -0.715 RESID 28 (S): H 8.800 8.800 8.355 0.445 RESID 29 (C): N 122.160 122.160 119.120 3.040 RESID 29 (C): HA 4.130 4.130 4.494 -0.364 RESID 29 (C): CA 60.620 60.620 61.071 -0.451 RESID 29 (C): CB 32.770 32.770 28.180 4.590 RESID 29 (C): H 8.390 8.390 8.643 -0.253 RESID 30 (C): N 122.320 122.320 119.798 2.522 RESID 30 (C): HA 4.530 4.530 4.907 -0.377 RESID 30 (C): CA 58.810 58.810 56.684 2.126 RESID 30 (C): CB 28.910 28.910 28.697 0.213 RESID 30 (C): H 8.340 8.340 8.512 -0.172 RESID 31 (L): N 122.390 122.390 122.707 -0.317 RESID 31 (L): HA 4.640 4.640 4.842 -0.202 RESID 31 (L): CA 55.440 55.440 54.636 0.804 RESID 31 (L): CB 43.490 43.490 42.547 0.943 RESID 31 (L): H 8.460 8.460 7.136 1.324 RESID 32 (I): N 118.890 118.890 118.636 0.254 RESID 32 (I): HA 4.200 4.200 4.744 -0.544 RESID 32 (I): CA 60.440 60.440 60.070 0.370 RESID 32 (I): CB 39.890 39.890 41.979 -2.089 RESID 32 (I): H 8.680 8.680 7.991 0.689 RESID 33 (E): N 128.400 128.400 126.475 1.925 RESID 33 (E): HA 5.080 5.080 5.181 -0.101 RESID 33 (E): CA 54.120 54.120 54.594 -0.474 RESID 33 (E): CB 32.080 32.080 32.929 -0.849 RESID 33 (E): H 8.640 8.640 8.608 0.032 RESID 34 (D): N 130.390 130.390 127.731 2.659 RESID 34 (D): HA 4.310 4.310 4.272 0.038 RESID 34 (D): CA 55.150 55.150 55.748 -0.598 RESID 34 (D): CB 40.050 40.050 40.550 -0.500 RESID 34 (D): H 9.540 9.540 9.003 0.537 RESID 35 (G): N 126.620 126.620 103.209 23.411 RESID 35 (G): CA 45.480 45.480 44.805 0.675 RESID 35 (G): H 8.370 8.370 8.076 0.294 RESID 36 (E): N 120.860 120.860 122.354 -1.494 RESID 36 (E): HA 4.670 4.670 4.273 0.397 RESID 36 (E): CA 54.350 54.350 55.636 -1.286 RESID 36 (E): CB 31.630 31.630 30.335 1.295 RESID 36 (E): H 7.820 7.820 7.846 -0.026 RESID 37 (R): N 129.790 129.790 127.564 2.226 RESID 37 (R): HA 4.200 4.200 4.428 -0.228 RESID 37 (R): CA 56.440 56.440 54.675 1.765 RESID 37 (R): CB 29.710 29.710 29.310 0.400 RESID 37 (R): H 8.930 8.930 8.530 0.400 RESID 38 (C): N 130.950 130.950 126.289 4.661 RESID 38 (C): HA 4.450 4.450 4.320 0.130 RESID 38 (C): CA 60.560 60.560 60.215 0.345 RESID 38 (C): CB 31.250 31.250 27.242 4.008 RESID 38 (C): H 9.050 9.050 8.701 0.349 RESID 39 (V): N 118.270 118.270 121.387 -3.117 RESID 39 (V): HA 4.710 4.710 4.469 0.241 RESID 39 (V): CA 60.340 60.340 60.424 -0.084 RESID 39 (V): CB 31.290 31.290 31.885 -0.595 RESID 39 (V): H 8.060 8.060 8.056 0.004 RESID 40 (R): N 127.360 127.360 123.064 4.296 RESID 40 (R): HA 4.430 4.430 4.335 0.095 RESID 40 (R): CA 56.150 56.150 54.673 1.477 RESID 40 (R): CB 29.210 29.210 29.676 -0.466 RESID 40 (R): H 8.950 8.950 7.650 1.300 RESID 41 (P): HA 4.430 4.430 4.515 -0.085 RESID 41 (P): CA 62.690 62.690 62.828 -0.138 RESID 41 (P): CB 32.010 32.010 32.055 -0.045 RESID 42 (A): N 124.260 124.260 126.855 -2.595 RESID 42 (A): HA 3.620 3.620 4.651 -1.031 RESID 42 (A): CA 52.930 52.930 51.307 1.623 RESID 42 (A): CB 19.130 19.130 21.053 -1.923 RESID 42 (A): H 8.410 8.410 7.964 0.446 RESID 43 (G): N 112.690 112.690 108.436 4.254 RESID 43 (G): CA 44.240 44.240 44.879 -0.639 RESID 43 (G): H 8.090 8.090 7.992 0.098 RESID 44 (N): N 116.980 116.980 121.123 -4.143 RESID 44 (N): HA 4.690 4.690 4.715 -0.025 RESID 44 (N): CA 53.420 53.420 52.828 0.592 RESID 44 (N): CB 39.370 39.370 37.723 1.647 RESID 44 (N): H 8.720 8.720 8.618 0.102 RESID 45 (A): N 124.240 124.240 122.267 1.973 RESID 45 (A): HA 4.640 4.640 4.716 -0.076 RESID 45 (A): CA 52.240 52.240 51.333 0.907 RESID 45 (A): CB 19.540 19.540 20.949 -1.409 RESID 45 (A): H 8.770 8.770 8.084 0.686 RESID 46 (S): N 111.670 111.670 117.826 -6.156 RESID 46 (S): HA 5.300 5.300 4.719 0.581 RESID 46 (S): CA 56.580 56.580 57.212 -0.632 RESID 46 (S): CB 66.490 66.490 65.780 0.710 RESID 46 (S): H 8.060 8.060 8.213 -0.153 RESID 47 (F): HA 4.520 4.520 4.564 -0.044 RESID 47 (F): CA 57.000 57.000 58.035 -1.035 RESID 47 (F): CB 38.360 38.360 40.670 -2.310 RESID 48 (S): N 116.970 116.970 117.094 -0.124 RESID 48 (S): HA 4.440 4.440 4.548 -0.108 RESID 48 (S): CA 56.950 56.950 57.233 -0.283 RESID 48 (S): CB 65.810 65.810 65.669 0.141 RESID 48 (S): H 7.100 7.100 7.560 -0.460 RESID 49 (K): N 120.650 120.650 124.906 -4.256 RESID 49 (K): HA 3.900 3.900 4.145 -0.245 RESID 49 (K): CA 59.570 59.570 59.238 0.332 RESID 49 (K): CB 31.790 31.790 32.435 -0.645 RESID 49 (K): H 8.770 8.770 8.782 -0.012 RESID 50 (R): N 118.240 118.240 115.875 2.365 RESID 50 (R): HA 4.040 4.040 4.105 -0.065 RESID 50 (R): CA 59.070 59.070 58.365 0.705 RESID 50 (R): CB 30.080 30.080 29.472 0.608 RESID 50 (R): H 8.040 8.040 8.187 -0.147 RESID 51 (V): N 121.680 121.680 119.621 2.059 RESID 51 (V): HA 3.590 3.590 3.824 -0.234 RESID 51 (V): CA 65.940 65.940 64.297 1.643 RESID 51 (V): CB 31.620 31.620 31.425 0.195 RESID 51 (V): H 7.350 7.350 7.627 -0.277 RESID 52 (Q): N 119.680 119.680 119.649 0.031 RESID 52 (Q): HA 3.570 3.570 3.778 -0.208 RESID 52 (Q): CA 59.210 59.210 59.456 -0.246 RESID 52 (Q): CB 28.620 28.620 28.163 0.457 RESID 52 (Q): H 8.210 8.210 7.681 0.529 RESID 53 (K): N 118.080 118.080 118.424 -0.344 RESID 53 (K): HA 4.160 4.160 4.028 0.132 RESID 53 (K): CA 58.670 58.670 58.448 0.222 RESID 53 (K): CB 32.120 32.120 31.599 0.521 RESID 53 (K): H 7.960 7.960 7.633 0.327 RESID 54 (S): N 115.450 115.450 114.632 0.818 RESID 54 (S): HA 4.370 4.370 4.223 0.147 RESID 54 (S): CA 61.330 61.330 61.110 0.220 RESID 54 (S): CB 63.690 63.690 63.024 0.666 RESID 54 (S): H 7.800 7.800 7.704 0.096 RESID 55 (I): N 117.670 117.670 120.058 -2.388 RESID 55 (I): HA 4.060 4.060 3.835 0.225 RESID 55 (I): CA 63.330 63.330 64.876 -1.546 RESID 55 (I): CB 38.980 38.980 38.427 0.553 RESID 55 (I): H 7.840 7.840 7.389 0.451 RESID 56 (S): N 115.650 115.650 115.156 0.494 RESID 56 (S): HA 4.490 4.490 4.172 0.318 RESID 56 (S): CA 60.220 60.220 61.678 -1.458 RESID 56 (S): CB 63.000 63.000 63.206 -0.206 RESID 56 (S): H 8.060 8.060 8.369 -0.309 RESID 57 (Q): N 121.830 121.830 120.149 1.681 RESID 57 (Q): HA 4.200 4.200 4.207 -0.007 RESID 57 (Q): CA 58.310 58.310 57.490 0.820 RESID 57 (Q): CB 28.850 28.850 28.642 0.208 RESID 57 (Q): H 8.620 8.620 7.766 0.854 RESID 58 (K): N 116.960 116.960 116.812 0.148 RESID 58 (K): HA 4.290 4.290 4.439 -0.149 RESID 58 (K): CA 56.920 56.920 54.803 2.117 RESID 58 (K): CB 32.900 32.900 32.927 -0.027 RESID 58 (K): H 7.950 7.950 7.450 0.500 RESID 59 (K): N 116.960 116.960 118.964 -2.004 RESID 59 (K): HA 4.120 4.120 3.930 0.190 RESID 59 (K): CA 57.090 57.090 56.730 0.360 RESID 59 (K): CB 30.080 30.080 30.153 -0.073 RESID 59 (K): H 7.950 7.950 7.716 0.234 RESID 60 (L): N 117.540 117.540 118.825 -1.285 RESID 60 (L): HA 4.480 4.480 4.298 0.182 RESID 60 (L): CA 54.500 54.500 55.471 -0.971 RESID 60 (L): CB 42.840 42.840 42.573 0.267 RESID 60 (L): H 7.930 7.930 7.429 0.501 RESID 61 (K): HA 4.390 4.390 4.181 0.209 RESID 61 (K): CA 55.540 55.540 56.861 -1.321 RESID 61 (K): CB 30.050 30.050 31.169 -1.119 RESID 62 (L): N 120.000 120.000 122.070 -2.070 RESID 62 (L): HA 5.250 5.250 5.094 0.156 RESID 62 (L): CA 53.080 53.080 54.211 -1.131 RESID 62 (L): CB 45.760 45.760 43.123 2.638 RESID 62 (L): H 7.470 7.470 7.721 -0.251 RESID 63 (D): N 121.730 121.730 126.181 -4.451 RESID 63 (D): HA 4.860 4.860 4.871 -0.011 RESID 63 (D): CA 51.890 51.890 52.292 -0.402 RESID 63 (D): CB 44.910 44.910 44.611 0.299 RESID 63 (D): H 8.620 8.620 8.772 -0.152 RESID 64 (I): N 118.120 118.120 119.434 -1.314 RESID 64 (I): HA 4.210 4.210 4.394 -0.184 RESID 64 (I): CA 60.430 60.430 58.564 1.866 RESID 64 (I): CB 40.420 40.420 39.753 0.667 RESID 64 (I): H 8.650 8.650 8.250 0.400 RESID 65 (D): N 124.550 124.550 129.303 -4.753 RESID 65 (D): HA 4.570 4.570 4.422 0.148 RESID 65 (D): CA 53.310 53.310 54.704 -1.394 RESID 65 (D): CB 40.440 40.440 42.240 -1.800 RESID 65 (D): H 8.630 8.630 8.546 0.084 RESID 66 (K): N 125.970 125.970 125.373 0.597 RESID 66 (K): HA 4.040 4.040 4.334 -0.294 RESID 66 (K): CA 58.140 58.140 56.379 1.761 RESID 66 (K): CB 31.990 31.990 32.782 -0.792 RESID 66 (K): H 8.590 8.590 8.564 0.026 RESID 67 (S): N 114.980 114.980 116.369 -1.389 RESID 67 (S): HA 4.320 4.320 4.280 0.040 RESID 67 (S): CA 60.330 60.330 61.188 -0.857 RESID 67 (S): CB 63.710 63.710 63.266 0.444 RESID 67 (S): H 8.760 8.760 8.935 -0.175 RESID 68 (V): HA 4.250 4.250 3.795 0.455 RESID 68 (V): CA 62.150 62.150 63.361 -1.211 RESID 68 (V): CB 31.900 31.900 31.758 0.142 RESID 69 (R): CA 56.960 56.960 57.632 -0.672 RESID 70 (H): N 116.270 116.270 112.672 3.598 RESID 70 (H): HA 4.760 4.760 4.954 -0.194 RESID 70 (H): CA 55.360 55.360 53.013 2.347 RESID 70 (H): CB 33.100 33.100 32.505 0.595 RESID 70 (H): H 7.390 7.390 7.941 -0.551 RESID 71 (L): N 120.200 120.200 122.146 -1.946 RESID 71 (L): HA 5.060 5.060 4.569 0.491 RESID 71 (L): CA 54.070 54.070 54.107 -0.037 RESID 71 (L): CB 42.710 42.710 41.067 1.643 RESID 71 (L): H 7.970 7.970 8.668 -0.698 RESID 72 (Y): HA 5.030 5.030 4.696 0.334 RESID 72 (Y): CA 59.990 59.990 57.520 2.470 RESID 72 (Y): CB 39.440 39.440 41.556 -2.116 RESID 73 (I): N 112.940 112.940 114.336 -1.396 RESID 73 (I): HA 6.080 6.080 4.888 1.192 RESID 73 (I): CA 58.090 58.090 58.450 -0.360 RESID 73 (I): CB 41.820 41.820 42.528 -0.708 RESID 73 (I): H 8.450 8.450 8.053 0.397 RESID 74 (C): N 124.730 124.730 118.864 5.866 RESID 74 (C): HA 5.080 5.080 5.174 -0.094 RESID 74 (C): CA 57.670 57.670 57.068 0.602 RESID 74 (C): CB 33.330 33.330 30.595 2.735 RESID 74 (C): H 9.830 9.830 8.416 1.414 RESID 75 (D): N 120.990 120.990 122.490 -1.500 RESID 75 (D): HA 4.590 4.590 4.333 0.257 RESID 75 (D): CA 57.320 57.320 57.300 0.020 RESID 75 (D): CB 39.670 39.670 39.996 -0.326 RESID 75 (D): H 9.090 9.090 8.953 0.137 RESID 76 (F): N 122.470 122.470 121.442 1.028 RESID 76 (F): HA 4.230 4.230 4.173 0.057 RESID 76 (F): CA 62.030 62.030 61.813 0.217 RESID 76 (F): CB 38.190 38.190 39.148 -0.958 RESID 76 (F): H 8.330 8.330 8.129 0.201 RESID 77 (H): N 124.580 124.580 117.875 6.705 RESID 77 (H): HA 4.280 4.280 4.354 -0.074 RESID 77 (H): CA 63.880 63.880 59.709 4.171 RESID 77 (H): CB 29.600 29.600 30.039 -0.439 RESID 77 (H): H 10.300 10.300 7.829 2.471 RESID 78 (K): N 122.930 122.930 120.010 2.920 RESID 78 (K): HA 3.860 3.860 4.010 -0.150 RESID 78 (K): CA 60.550 60.550 60.441 0.109 RESID 78 (K): CB 32.040 32.040 32.462 -0.423 RESID 78 (K): H 8.960 8.960 8.549 0.411 RESID 79 (N): N 116.670 116.670 117.252 -0.582 RESID 79 (N): HA 4.420 4.420 4.527 -0.107 RESID 79 (N): CA 56.030 56.030 56.190 -0.160 RESID 79 (N): CB 38.100 38.100 38.496 -0.396 RESID 79 (N): H 8.230 8.230 7.882 0.348 RESID 80 (F): N 122.600 122.600 121.535 1.065 RESID 80 (F): HA 4.180 4.180 4.184 -0.004 RESID 80 (F): CA 60.700 60.700 61.654 -0.954 RESID 80 (F): CB 39.840 39.840 39.385 0.455 RESID 80 (F): H 8.200 8.200 7.987 0.213 RESID 81 (I): N 118.240 118.240 117.493 0.747 RESID 81 (I): HA 3.320 3.320 3.523 -0.203 RESID 81 (I): CA 65.160 65.160 64.448 0.712 RESID 81 (I): CB 38.440 38.440 37.816 0.624 RESID 81 (I): H 8.520 8.520 8.170 0.350 RESID 82 (Q): N 116.370 116.370 118.976 -2.606 RESID 82 (Q): HA 4.100 4.100 4.034 0.066 RESID 82 (Q): CA 57.710 57.710 58.481 -0.771 RESID 82 (Q): CB 28.710 28.710 28.226 0.484 RESID 82 (Q): H 7.670 7.670 8.161 -0.491 RESID 83 (S): N 114.440 114.440 115.843 -1.403 RESID 83 (S): HA 4.300 4.300 4.143 0.157 RESID 83 (S): CA 60.130 60.130 61.020 -0.890 RESID 83 (S): CB 63.570 63.570 62.761 0.809 RESID 83 (S): H 7.810 7.810 7.969 -0.159 RESID 84 (V): N 120.750 120.750 119.493 1.257 RESID 84 (V): HA 3.970 3.970 3.755 0.215 RESID 84 (V): CA 63.430 63.430 64.583 -1.153 RESID 84 (V): CB 31.960 31.960 30.522 1.438 RESID 84 (V): H 7.790 7.790 7.450 0.340 RESID 85 (R): N 122.090 122.090 117.526 4.564 RESID 85 (R): HA 4.240 4.240 4.331 -0.091 RESID 85 (R): CA 56.850 56.850 54.979 1.871 RESID 85 (R): CB 30.720 30.720 30.457 0.262 RESID 85 (R): H 8.090 8.090 7.502 0.588 RESID 86 (N): N 118.510 118.510 115.175 3.335 RESID 86 (N): HA 4.690 4.690 4.338 0.352 RESID 86 (N): CA 53.380 53.380 55.309 -1.929 RESID 86 (N): CB 38.950 38.950 37.548 1.402 RESID 86 (N): H 8.220 8.220 8.347 -0.127 RESID 87 (K): N 121.600 121.600 118.871 2.729 RESID 87 (K): HA 4.310 4.310 4.571 -0.261 RESID 87 (K): CA 56.590 56.590 55.554 1.036 RESID 87 (K): CB 32.870 32.870 31.887 0.983 RESID 87 (K): H 8.150 8.150 8.342 -0.192 RESID 88 (R): N 121.920 121.920 119.494 2.426 RESID 88 (R): HA 4.330 4.330 4.636 -0.306 RESID 88 (R): CA 56.110 56.110 55.828 0.283 RESID 88 (R): CB 30.870 30.870 31.670 -0.800 RESID 88 (R): H 8.250 8.250 8.229 0.021 RESID 89 (K): N 123.020 123.020 123.530 -0.510 RESID 89 (K): HA 4.320 4.320 4.535 -0.215 RESID 89 (K): CA 56.330 56.330 56.122 0.208 RESID 89 (K): CB 33.140 33.140 33.563 -0.423 RESID 89 (K): H 8.320 8.320 8.522 -0.202 RESID 90 (R): N 122.970 122.970 122.749 0.221 RESID 90 (R): HA 4.360 4.360 4.443 -0.083 RESID 90 (R): CA 56.100 56.100 55.478 0.622 RESID 90 (R): CB 31.210 31.210 31.435 -0.225 RESID 90 (R): H 8.360 8.360 8.327 0.033 RESID 91 (K): N 123.680 123.680 123.977 -0.297 RESID 91 (K): HA 4.380 4.380 4.379 0.001 RESID 91 (K): CA 56.620 56.620 56.689 -0.069 RESID 91 (K): CB 33.070 33.070 32.931 0.140 RESID 91 (K): H 8.450 8.450 8.508 -0.058 N HA C CA CB H RESID 25 (Y): 2.019 -0.314 ----- 0.834 -0.900 0.744 RESID 26 (G): 2.114 ----- ----- -0.408 ----- -0.431 RESID 27 (Q): -2.396 0.053 ----- 0.091 0.682 -0.039 RESID 28 (S): 3.394 -0.216 ----- 0.733 -0.715 0.445 RESID 29 (C): 3.040 -0.364 ----- -0.451 4.590 -0.253 RESID 30 (C): 2.522 -0.377 ----- 2.126 0.213 -0.172 RESID 31 (L): -0.317 -0.202 ----- 0.804 0.943 1.324 RESID 32 (I): 0.254 -0.544 ----- 0.370 -2.089 0.689 RESID 33 (E): 1.925 -0.101 ----- -0.474 -0.849 0.032 RESID 34 (D): 2.659 0.038 ----- -0.598 -0.500 0.537 RESID 35 (G): 23.411 ----- ----- 0.675 ----- 0.294 RESID 36 (E): -1.494 0.397 ----- -1.286 1.295 -0.026 RESID 37 (R): 2.226 -0.228 ----- 1.765 0.400 0.400 RESID 38 (C): 4.661 0.130 ----- 0.345 4.008 0.349 RESID 39 (V): -3.117 0.241 ----- -0.084 -0.595 0.004 RESID 40 (R): 4.296 0.095 ----- 1.477 -0.466 1.300 RESID 41 (P): ----- -0.085 ----- -0.138 -0.045 ----- RESID 42 (A): -2.595 -1.031 ----- 1.623 -1.923 0.446 RESID 43 (G): 4.254 ----- ----- -0.639 ----- 0.098 RESID 44 (N): -4.143 -0.025 ----- 0.592 1.647 0.102 RESID 45 (A): 1.973 -0.076 ----- 0.907 -1.409 0.686 RESID 46 (S): -6.156 0.581 ----- -0.632 0.710 -0.153 RESID 47 (F): ----- -0.044 ----- -1.035 -2.310 ----- RESID 48 (S): -0.124 -0.108 ----- -0.283 0.141 -0.460 RESID 49 (K): -4.256 -0.245 ----- 0.332 -0.645 -0.012 RESID 50 (R): 2.365 -0.065 ----- 0.705 0.608 -0.147 RESID 51 (V): 2.059 -0.234 ----- 1.643 0.195 -0.277 RESID 52 (Q): 0.031 -0.208 ----- -0.246 0.457 0.529 RESID 53 (K): -0.344 0.132 ----- 0.222 0.521 0.327 RESID 54 (S): 0.818 0.147 ----- 0.220 0.666 0.096 RESID 55 (I): -2.388 0.225 ----- -1.546 0.553 0.451 RESID 56 (S): 0.494 0.318 ----- -1.458 -0.206 -0.309 RESID 57 (Q): 1.681 -0.007 ----- 0.820 0.208 0.854 RESID 58 (K): 0.148 -0.149 ----- 2.117 -0.027 0.500 RESID 59 (K): -2.004 0.190 ----- 0.360 -0.073 0.234 RESID 60 (L): -1.285 0.182 ----- -0.971 0.267 0.501 RESID 61 (K): ----- 0.209 ----- -1.321 -1.119 ----- RESID 62 (L): -2.070 0.156 ----- -1.131 2.638 -0.251 RESID 63 (D): -4.451 -0.011 ----- -0.402 0.299 -0.152 RESID 64 (I): -1.314 -0.184 ----- 1.866 0.667 0.400 RESID 65 (D): -4.753 0.148 ----- -1.394 -1.800 0.084 RESID 66 (K): 0.597 -0.294 ----- 1.761 -0.792 0.026 RESID 67 (S): -1.389 0.040 ----- -0.857 0.444 -0.175 RESID 68 (V): ----- 0.455 ----- -1.211 0.142 ----- RESID 69 (R): ----- ----- ----- -0.672 ----- ----- RESID 70 (H): 3.598 -0.194 ----- 2.347 0.595 -0.551 RESID 71 (L): -1.946 0.491 ----- -0.037 1.643 -0.698 RESID 72 (Y): ----- 0.334 ----- 2.470 -2.116 ----- RESID 73 (I): -1.396 1.192 ----- -0.360 -0.708 0.397 RESID 74 (C): 5.866 -0.094 ----- 0.602 2.735 1.414 RESID 75 (D): -1.500 0.257 ----- 0.020 -0.326 0.137 RESID 76 (F): 1.028 0.057 ----- 0.217 -0.958 0.201 RESID 77 (H): 6.705 -0.074 ----- 4.171 -0.439 2.471 RESID 78 (K): 2.920 -0.150 ----- 0.109 -0.423 0.411 RESID 79 (N): -0.582 -0.107 ----- -0.160 -0.396 0.348 RESID 80 (F): 1.065 -0.004 ----- -0.954 0.455 0.213 RESID 81 (I): 0.747 -0.203 ----- 0.712 0.624 0.350 RESID 82 (Q): -2.606 0.066 ----- -0.771 0.484 -0.491 RESID 83 (S): -1.403 0.157 ----- -0.890 0.809 -0.159 RESID 84 (V): 1.257 0.215 ----- -1.153 1.438 0.340 RESID 85 (R): 4.564 -0.091 ----- 1.871 0.262 0.588 RESID 86 (N): 3.335 0.352 ----- -1.929 1.402 -0.127 RESID 87 (K): 2.729 -0.261 ----- 1.036 0.983 -0.192 RESID 88 (R): 2.426 -0.306 ----- 0.283 -0.800 0.021 RESID 89 (K): -0.510 -0.215 ----- 0.208 -0.423 -0.202 RESID 90 (R): 0.221 -0.083 ----- 0.622 -0.225 0.033 RESID 91 (K): -0.297 0.001 ----- -0.069 0.140 -0.058 DATA CS_STAT_INFO N RMS: 4.055 ppm Count: 61 Average Difference: -0.796 +/- 4.009 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 70 Average Difference: -0.002 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 68 Average Difference: -0.205 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 64 Average Difference: -0.165 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 61 Average Difference: -0.214 +/- 0.524 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 3.875 0.455 RESID 24 (S): CA 58.130 58.130 58.942 -0.812 RESID 24 (S): CB 63.870 63.870 62.786 1.084 RESID 25 (Y): N 122.160 122.160 120.709 1.451 RESID 25 (Y): HA 4.530 4.530 4.533 -0.003 RESID 25 (Y): CA 58.420 58.420 58.332 0.088 RESID 25 (Y): CB 38.570 38.570 38.750 -0.180 RESID 25 (Y): H 8.310 8.310 7.609 0.701 RESID 26 (G): N 111.370 111.370 111.151 0.219 RESID 26 (G): CA 45.330 45.330 45.855 -0.525 RESID 26 (G): H 8.300 8.300 8.628 -0.328 RESID 27 (Q): N 118.910 118.910 121.855 -2.945 RESID 27 (Q): HA 4.510 4.510 4.524 -0.014 RESID 27 (Q): CA 55.240 55.240 54.997 0.243 RESID 27 (Q): CB 29.800 29.800 28.488 1.312 RESID 27 (Q): H 8.050 8.050 8.557 -0.507 RESID 28 (S): N 119.460 119.460 115.745 3.715 RESID 28 (S): HA 4.810 4.810 5.207 -0.397 RESID 28 (S): CA 57.710 57.710 56.716 0.994 RESID 28 (S): CB 65.530 65.530 65.682 -0.152 RESID 28 (S): H 8.800 8.800 7.937 0.863 RESID 29 (C): N 122.160 122.160 118.736 3.424 RESID 29 (C): HA 4.130 4.130 4.405 -0.275 RESID 29 (C): CA 60.620 60.620 61.530 -0.910 RESID 29 (C): CB 32.770 32.770 29.024 3.746 RESID 29 (C): H 8.390 8.390 8.567 -0.177 RESID 30 (C): N 122.320 122.320 119.623 2.697 RESID 30 (C): HA 4.530 4.530 4.759 -0.229 RESID 30 (C): CA 58.810 58.810 58.025 0.785 RESID 30 (C): CB 28.910 28.910 27.760 1.150 RESID 30 (C): H 8.340 8.340 8.437 -0.097 RESID 31 (L): N 122.390 122.390 121.478 0.912 RESID 31 (L): HA 4.640 4.640 4.826 -0.186 RESID 31 (L): CA 55.440 55.440 54.923 0.517 RESID 31 (L): CB 43.490 43.490 42.965 0.525 RESID 31 (L): H 8.460 8.460 7.231 1.229 RESID 32 (I): N 118.890 118.890 117.398 1.492 RESID 32 (I): HA 4.200 4.200 4.689 -0.489 RESID 32 (I): CA 60.440 60.440 60.114 0.326 RESID 32 (I): CB 39.890 39.890 41.892 -2.002 RESID 32 (I): H 8.680 8.680 8.028 0.652 RESID 33 (E): N 128.400 128.400 126.228 2.172 RESID 33 (E): HA 5.080 5.080 5.262 -0.182 RESID 33 (E): CA 54.120 54.120 54.720 -0.600 RESID 33 (E): CB 32.080 32.080 32.981 -0.901 RESID 33 (E): H 8.640 8.640 8.731 -0.091 RESID 34 (D): N 130.390 130.390 127.200 3.190 RESID 34 (D): HA 4.310 4.310 4.371 -0.061 RESID 34 (D): CA 55.150 55.150 55.741 -0.591 RESID 34 (D): CB 40.050 40.050 40.699 -0.649 RESID 34 (D): H 9.540 9.540 8.746 0.794 RESID 35 (G): N 126.620 126.620 103.884 22.736 RESID 35 (G): CA 45.480 45.480 44.781 0.699 RESID 35 (G): H 8.370 8.370 8.466 -0.096 RESID 36 (E): N 120.860 120.860 123.390 -2.530 RESID 36 (E): HA 4.670 4.670 4.240 0.430 RESID 36 (E): CA 54.350 54.350 55.527 -1.177 RESID 36 (E): CB 31.630 31.630 29.966 1.664 RESID 36 (E): H 7.820 7.820 8.101 -0.281 RESID 37 (R): N 129.790 129.790 128.327 1.463 RESID 37 (R): HA 4.200 4.200 4.321 -0.121 RESID 37 (R): CA 56.440 56.440 55.345 1.095 RESID 37 (R): CB 29.710 29.710 28.291 1.419 RESID 37 (R): H 8.930 8.930 8.106 0.824 RESID 38 (C): N 130.950 130.950 124.576 6.374 RESID 38 (C): HA 4.450 4.450 4.369 0.081 RESID 38 (C): CA 60.560 60.560 60.410 0.150 RESID 38 (C): CB 31.250 31.250 27.996 3.254 RESID 38 (C): H 9.050 9.050 8.182 0.868 RESID 39 (V): N 118.270 118.270 121.137 -2.867 RESID 39 (V): HA 4.710 4.710 4.519 0.191 RESID 39 (V): CA 60.340 60.340 60.684 -0.344 RESID 39 (V): CB 31.290 31.290 31.840 -0.549 RESID 39 (V): H 8.060 8.060 8.483 -0.423 RESID 40 (R): N 127.360 127.360 122.994 4.366 RESID 40 (R): HA 4.430 4.430 4.308 0.122 RESID 40 (R): CA 56.150 56.150 54.918 1.232 RESID 40 (R): CB 29.210 29.210 29.848 -0.638 RESID 40 (R): H 8.950 8.950 7.631 1.319 RESID 41 (P): HA 4.430 4.430 4.460 -0.030 RESID 41 (P): CA 62.690 62.690 62.595 0.095 RESID 41 (P): CB 32.010 32.010 32.008 0.001 RESID 42 (A): N 124.260 124.260 126.416 -2.156 RESID 42 (A): HA 3.620 3.620 4.528 -0.908 RESID 42 (A): CA 52.930 52.930 51.485 1.445 RESID 42 (A): CB 19.130 19.130 19.788 -0.658 RESID 42 (A): H 8.410 8.410 8.163 0.247 RESID 43 (G): N 112.690 112.690 110.569 2.121 RESID 43 (G): CA 44.240 44.240 44.483 -0.243 RESID 43 (G): H 8.090 8.090 8.591 -0.501 RESID 44 (N): N 116.980 116.980 121.727 -4.747 RESID 44 (N): HA 4.690 4.690 4.688 0.002 RESID 44 (N): CA 53.420 53.420 53.459 -0.039 RESID 44 (N): CB 39.370 39.370 37.275 2.095 RESID 44 (N): H 8.720 8.720 8.427 0.293 RESID 45 (A): N 124.240 124.240 124.618 -0.378 RESID 45 (A): HA 4.640 4.640 4.746 -0.106 RESID 45 (A): CA 52.240 52.240 51.893 0.347 RESID 45 (A): CB 19.540 19.540 22.022 -2.482 RESID 45 (A): H 8.770 8.770 8.261 0.509 RESID 46 (S): N 111.670 111.670 117.172 -5.502 RESID 46 (S): HA 5.300 5.300 4.978 0.322 RESID 46 (S): CA 56.580 56.580 56.534 0.046 RESID 46 (S): CB 66.490 66.490 66.178 0.312 RESID 46 (S): H 8.060 8.060 8.119 -0.059 RESID 47 (F): HA 4.520 4.520 4.441 0.079 RESID 47 (F): CA 57.000 57.000 57.068 -0.068 RESID 47 (F): CB 38.360 38.360 37.955 0.405 RESID 48 (S): N 116.970 116.970 117.888 -0.918 RESID 48 (S): HA 4.440 4.440 4.375 0.065 RESID 48 (S): CA 56.950 56.950 58.004 -1.054 RESID 48 (S): CB 65.810 65.810 64.236 1.574 RESID 48 (S): H 7.100 7.100 7.837 -0.737 RESID 49 (K): N 120.650 120.650 125.514 -4.864 RESID 49 (K): HA 3.900 3.900 3.993 -0.093 RESID 49 (K): CA 59.570 59.570 59.293 0.277 RESID 49 (K): CB 31.790 31.790 32.362 -0.572 RESID 49 (K): H 8.770 8.770 8.922 -0.152 RESID 50 (R): N 118.240 118.240 116.850 1.390 RESID 50 (R): HA 4.040 4.040 4.049 -0.009 RESID 50 (R): CA 59.070 59.070 58.396 0.674 RESID 50 (R): CB 30.080 30.080 29.545 0.535 RESID 50 (R): H 8.040 8.040 8.014 0.026 RESID 51 (V): N 121.680 121.680 119.863 1.817 RESID 51 (V): HA 3.590 3.590 3.615 -0.025 RESID 51 (V): CA 65.940 65.940 64.868 1.072 RESID 51 (V): CB 31.620 31.620 30.731 0.889 RESID 51 (V): H 7.350 7.350 8.196 -0.846 RESID 52 (Q): N 119.680 119.680 118.208 1.472 RESID 52 (Q): HA 3.570 3.570 3.708 -0.138 RESID 52 (Q): CA 59.210 59.210 59.482 -0.272 RESID 52 (Q): CB 28.620 28.620 28.070 0.550 RESID 52 (Q): H 8.210 8.210 7.889 0.321 RESID 53 (K): N 118.080 118.080 118.623 -0.543 RESID 53 (K): HA 4.160 4.160 3.982 0.178 RESID 53 (K): CA 58.670 58.670 59.860 -1.190 RESID 53 (K): CB 32.120 32.120 31.909 0.211 RESID 53 (K): H 7.960 7.960 7.787 0.173 RESID 54 (S): N 115.450 115.450 113.828 1.622 RESID 54 (S): HA 4.370 4.370 4.229 0.141 RESID 54 (S): CA 61.330 61.330 60.796 0.534 RESID 54 (S): CB 63.690 63.690 62.724 0.966 RESID 54 (S): H 7.800 7.800 7.597 0.203 RESID 55 (I): N 117.670 117.670 119.670 -2.000 RESID 55 (I): HA 4.060 4.060 3.948 0.112 RESID 55 (I): CA 63.330 63.330 64.061 -0.731 RESID 55 (I): CB 38.980 38.980 38.561 0.419 RESID 55 (I): H 7.840 7.840 7.509 0.331 RESID 56 (S): N 115.650 115.650 116.334 -0.684 RESID 56 (S): HA 4.490 4.490 4.121 0.369 RESID 56 (S): CA 60.220 60.220 61.684 -1.464 RESID 56 (S): CB 63.000 63.000 63.263 -0.263 RESID 56 (S): H 8.060 8.060 8.506 -0.446 RESID 57 (Q): N 121.830 121.830 119.851 1.979 RESID 57 (Q): HA 4.200 4.200 4.147 0.053 RESID 57 (Q): CA 58.310 58.310 58.171 0.139 RESID 57 (Q): CB 28.850 28.850 28.687 0.163 RESID 57 (Q): H 8.620 8.620 7.924 0.696 RESID 58 (K): N 116.960 116.960 116.558 0.402 RESID 58 (K): HA 4.290 4.290 4.399 -0.109 RESID 58 (K): CA 56.920 56.920 55.348 1.572 RESID 58 (K): CB 32.900 32.900 33.179 -0.279 RESID 58 (K): H 7.950 7.950 7.519 0.431 RESID 59 (K): N 116.960 116.960 119.999 -3.039 RESID 59 (K): HA 4.120 4.120 3.967 0.153 RESID 59 (K): CA 57.090 57.090 56.913 0.177 RESID 59 (K): CB 30.080 30.080 30.519 -0.439 RESID 59 (K): H 7.950 7.950 7.751 0.199 RESID 60 (L): N 117.540 117.540 118.408 -0.868 RESID 60 (L): HA 4.480 4.480 4.350 0.130 RESID 60 (L): CA 54.500 54.500 55.103 -0.603 RESID 60 (L): CB 42.840 42.840 42.694 0.146 RESID 60 (L): H 7.930 7.930 7.525 0.405 RESID 61 (K): HA 4.390 4.390 4.302 0.088 RESID 61 (K): CA 55.540 55.540 56.102 -0.562 RESID 61 (K): CB 30.050 30.050 30.812 -0.762 RESID 62 (L): N 120.000 120.000 122.701 -2.701 RESID 62 (L): HA 5.250 5.250 5.003 0.247 RESID 62 (L): CA 53.080 53.080 54.046 -0.966 RESID 62 (L): CB 45.760 45.760 41.873 3.887 RESID 62 (L): H 7.470 7.470 7.499 -0.029 RESID 63 (D): N 121.730 121.730 123.805 -2.075 RESID 63 (D): HA 4.860 4.860 4.844 0.016 RESID 63 (D): CA 51.890 51.890 53.220 -1.330 RESID 63 (D): CB 44.910 44.910 43.608 1.302 RESID 63 (D): H 8.620 8.620 8.365 0.255 RESID 64 (I): N 118.120 118.120 119.044 -0.924 RESID 64 (I): HA 4.210 4.210 4.328 -0.118 RESID 64 (I): CA 60.430 60.430 58.881 1.549 RESID 64 (I): CB 40.420 40.420 39.154 1.266 RESID 64 (I): H 8.650 8.650 8.166 0.484 RESID 65 (D): N 124.550 124.550 128.116 -3.566 RESID 65 (D): HA 4.570 4.570 4.544 0.026 RESID 65 (D): CA 53.310 53.310 53.937 -0.627 RESID 65 (D): CB 40.440 40.440 41.427 -0.987 RESID 65 (D): H 8.630 8.630 8.726 -0.096 RESID 66 (K): N 125.970 125.970 126.231 -0.261 RESID 66 (K): HA 4.040 4.040 4.226 -0.186 RESID 66 (K): CA 58.140 58.140 57.483 0.658 RESID 66 (K): CB 31.990 31.990 32.189 -0.199 RESID 66 (K): H 8.590 8.590 8.598 -0.008 RESID 67 (S): N 114.980 114.980 116.030 -1.050 RESID 67 (S): HA 4.320 4.320 4.216 0.104 RESID 67 (S): CA 60.330 60.330 61.067 -0.737 RESID 67 (S): CB 63.710 63.710 63.363 0.347 RESID 67 (S): H 8.760 8.760 8.826 -0.066 RESID 68 (V): HA 4.250 4.250 4.071 0.179 RESID 68 (V): CA 62.150 62.150 61.994 0.156 RESID 68 (V): CB 31.900 31.900 31.774 0.126 RESID 69 (R): CA 56.960 56.960 57.399 -0.439 RESID 70 (H): N 116.270 116.270 113.237 3.033 RESID 70 (H): HA 4.760 4.760 4.829 -0.069 RESID 70 (H): CA 55.360 55.360 53.549 1.811 RESID 70 (H): CB 33.100 33.100 31.549 1.551 RESID 70 (H): H 7.390 7.390 8.099 -0.709 RESID 71 (L): N 120.200 120.200 123.847 -3.647 RESID 71 (L): HA 5.060 5.060 4.544 0.516 RESID 71 (L): CA 54.070 54.070 54.036 0.034 RESID 71 (L): CB 42.710 42.710 39.979 2.731 RESID 71 (L): H 7.970 7.970 8.683 -0.713 RESID 72 (Y): HA 5.030 5.030 4.848 0.182 RESID 72 (Y): CA 59.990 59.990 57.741 2.249 RESID 72 (Y): CB 39.440 39.440 40.502 -1.062 RESID 73 (I): N 112.940 112.940 114.419 -1.479 RESID 73 (I): HA 6.080 6.080 4.874 1.206 RESID 73 (I): CA 58.090 58.090 58.460 -0.370 RESID 73 (I): CB 41.820 41.820 42.427 -0.607 RESID 73 (I): H 8.450 8.450 8.171 0.279 RESID 74 (C): N 124.730 124.730 118.491 6.239 RESID 74 (C): HA 5.080 5.080 5.165 -0.085 RESID 74 (C): CA 57.670 57.670 57.103 0.567 RESID 74 (C): CB 33.330 33.330 30.669 2.661 RESID 74 (C): H 9.830 9.830 8.522 1.308 RESID 75 (D): N 120.990 120.990 122.275 -1.285 RESID 75 (D): HA 4.590 4.590 4.347 0.243 RESID 75 (D): CA 57.320 57.320 57.348 -0.028 RESID 75 (D): CB 39.670 39.670 40.229 -0.559 RESID 75 (D): H 9.090 9.090 8.907 0.183 RESID 76 (F): N 122.470 122.470 121.707 0.763 RESID 76 (F): HA 4.230 4.230 4.206 0.024 RESID 76 (F): CA 62.030 62.030 61.373 0.657 RESID 76 (F): CB 38.190 38.190 39.115 -0.925 RESID 76 (F): H 8.330 8.330 8.115 0.215 RESID 77 (H): N 124.580 124.580 118.042 6.538 RESID 77 (H): HA 4.280 4.280 4.237 0.043 RESID 77 (H): CA 63.880 63.880 59.615 4.265 RESID 77 (H): CB 29.600 29.600 30.065 -0.465 RESID 77 (H): H 10.300 10.300 7.865 2.435 RESID 78 (K): N 122.930 122.930 120.257 2.673 RESID 78 (K): HA 3.860 3.860 3.956 -0.096 RESID 78 (K): CA 60.550 60.550 59.811 0.739 RESID 78 (K): CB 32.040 32.040 32.330 -0.290 RESID 78 (K): H 8.960 8.960 8.391 0.569 RESID 79 (N): N 116.670 116.670 118.111 -1.441 RESID 79 (N): HA 4.420 4.420 4.506 -0.086 RESID 79 (N): CA 56.030 56.030 56.193 -0.163 RESID 79 (N): CB 38.100 38.100 38.638 -0.538 RESID 79 (N): H 8.230 8.230 7.940 0.290 RESID 80 (F): N 122.600 122.600 121.666 0.934 RESID 80 (F): HA 4.180 4.180 4.072 0.108 RESID 80 (F): CA 60.700 60.700 61.463 -0.763 RESID 80 (F): CB 39.840 39.840 38.954 0.886 RESID 80 (F): H 8.200 8.200 8.247 -0.047 RESID 81 (I): N 118.240 118.240 118.183 0.057 RESID 81 (I): HA 3.320 3.320 3.408 -0.088 RESID 81 (I): CA 65.160 65.160 65.276 -0.116 RESID 81 (I): CB 38.440 38.440 37.722 0.718 RESID 81 (I): H 8.520 8.520 8.120 0.400 RESID 82 (Q): N 116.370 116.370 118.722 -2.352 RESID 82 (Q): HA 4.100 4.100 3.923 0.177 RESID 82 (Q): CA 57.710 57.710 58.520 -0.810 RESID 82 (Q): CB 28.710 28.710 27.936 0.774 RESID 82 (Q): H 7.670 7.670 7.841 -0.171 RESID 83 (S): N 114.440 114.440 115.434 -0.994 RESID 83 (S): HA 4.300 4.300 4.143 0.157 RESID 83 (S): CA 60.130 60.130 61.764 -1.633 RESID 83 (S): CB 63.570 63.570 63.016 0.555 RESID 83 (S): H 7.810 7.810 8.602 -0.792 RESID 84 (V): N 120.750 120.750 117.331 3.419 RESID 84 (V): HA 3.970 3.970 3.901 0.069 RESID 84 (V): CA 63.430 63.430 64.786 -1.356 RESID 84 (V): CB 31.960 31.960 30.751 1.209 RESID 84 (V): H 7.790 7.790 7.270 0.520 RESID 85 (R): N 122.090 122.090 119.922 2.168 RESID 85 (R): HA 4.240 4.240 4.038 0.202 RESID 85 (R): CA 56.850 56.850 58.567 -1.717 RESID 85 (R): CB 30.720 30.720 30.202 0.518 RESID 85 (R): H 8.090 8.090 8.193 -0.103 RESID 86 (N): N 118.510 118.510 117.293 1.217 RESID 86 (N): HA 4.690 4.690 4.666 0.024 RESID 86 (N): CA 53.380 53.380 54.757 -1.377 RESID 86 (N): CB 38.950 38.950 38.971 -0.021 RESID 86 (N): H 8.220 8.220 8.007 0.213 RESID 87 (K): N 121.600 121.600 121.422 0.178 RESID 87 (K): HA 4.310 4.310 4.219 0.091 RESID 87 (K): CA 56.590 56.590 55.956 0.634 RESID 87 (K): CB 32.870 32.870 30.195 2.675 RESID 87 (K): H 8.150 8.150 7.936 0.214 RESID 88 (R): N 121.920 121.920 119.002 2.918 RESID 88 (R): HA 4.330 4.330 4.505 -0.175 RESID 88 (R): CA 56.110 56.110 54.891 1.220 RESID 88 (R): CB 30.870 30.870 31.005 -0.135 RESID 88 (R): H 8.250 8.250 7.925 0.325 RESID 89 (K): N 123.020 123.020 122.458 0.562 RESID 89 (K): HA 4.320 4.320 4.079 0.241 RESID 89 (K): CA 56.330 56.330 56.594 -0.264 RESID 89 (K): CB 33.140 33.140 32.378 0.762 RESID 89 (K): H 8.320 8.320 8.533 -0.213 RESID 90 (R): N 122.970 122.970 124.535 -1.565 RESID 90 (R): HA 4.360 4.360 4.121 0.239 RESID 90 (R): CA 56.100 56.100 57.573 -1.473 RESID 90 (R): CB 31.210 31.210 30.668 0.542 RESID 90 (R): H 8.360 8.360 8.544 -0.184 RESID 91 (K): N 123.680 123.680 122.964 0.716 RESID 91 (K): HA 4.380 4.380 4.437 -0.057 RESID 91 (K): CA 56.620 56.620 56.826 -0.206 RESID 91 (K): CB 33.070 33.070 33.608 -0.538 RESID 91 (K): H 8.450 8.450 8.754 -0.304 N HA C CA CB H RESID 25 (Y): 1.451 -0.003 ----- 0.088 -0.180 0.701 RESID 26 (G): 0.219 ----- ----- -0.525 ----- -0.328 RESID 27 (Q): -2.945 -0.014 ----- 0.243 1.312 -0.507 RESID 28 (S): 3.715 -0.397 ----- 0.994 -0.152 0.863 RESID 29 (C): 3.424 -0.275 ----- -0.910 3.746 -0.177 RESID 30 (C): 2.697 -0.229 ----- 0.785 1.150 -0.097 RESID 31 (L): 0.912 -0.186 ----- 0.517 0.525 1.229 RESID 32 (I): 1.492 -0.489 ----- 0.326 -2.002 0.652 RESID 33 (E): 2.172 -0.182 ----- -0.600 -0.901 -0.091 RESID 34 (D): 3.190 -0.061 ----- -0.591 -0.649 0.794 RESID 35 (G): 22.736 ----- ----- 0.699 ----- -0.096 RESID 36 (E): -2.530 0.430 ----- -1.177 1.664 -0.281 RESID 37 (R): 1.463 -0.121 ----- 1.095 1.419 0.824 RESID 38 (C): 6.374 0.081 ----- 0.150 3.254 0.868 RESID 39 (V): -2.867 0.191 ----- -0.344 -0.549 -0.423 RESID 40 (R): 4.366 0.122 ----- 1.232 -0.638 1.319 RESID 41 (P): ----- -0.030 ----- 0.095 0.001 ----- RESID 42 (A): -2.156 -0.908 ----- 1.445 -0.658 0.247 RESID 43 (G): 2.121 ----- ----- -0.243 ----- -0.501 RESID 44 (N): -4.747 0.002 ----- -0.039 2.095 0.293 RESID 45 (A): -0.378 -0.106 ----- 0.347 -2.482 0.509 RESID 46 (S): -5.502 0.322 ----- 0.046 0.312 -0.059 RESID 47 (F): ----- 0.079 ----- -0.068 0.405 ----- RESID 48 (S): -0.918 0.065 ----- -1.054 1.574 -0.737 RESID 49 (K): -4.864 -0.093 ----- 0.277 -0.572 -0.152 RESID 50 (R): 1.390 -0.009 ----- 0.674 0.535 0.026 RESID 51 (V): 1.817 -0.025 ----- 1.072 0.889 -0.846 RESID 52 (Q): 1.472 -0.138 ----- -0.272 0.550 0.321 RESID 53 (K): -0.543 0.178 ----- -1.190 0.211 0.173 RESID 54 (S): 1.622 0.141 ----- 0.534 0.966 0.203 RESID 55 (I): -2.000 0.112 ----- -0.731 0.419 0.331 RESID 56 (S): -0.684 0.369 ----- -1.464 -0.263 -0.446 RESID 57 (Q): 1.979 0.053 ----- 0.139 0.163 0.696 RESID 58 (K): 0.402 -0.109 ----- 1.572 -0.279 0.431 RESID 59 (K): -3.039 0.153 ----- 0.177 -0.439 0.199 RESID 60 (L): -0.868 0.130 ----- -0.603 0.146 0.405 RESID 61 (K): ----- 0.088 ----- -0.562 -0.762 ----- RESID 62 (L): -2.701 0.247 ----- -0.966 3.887 -0.029 RESID 63 (D): -2.075 0.016 ----- -1.330 1.302 0.255 RESID 64 (I): -0.924 -0.118 ----- 1.549 1.266 0.484 RESID 65 (D): -3.566 0.026 ----- -0.627 -0.987 -0.096 RESID 66 (K): -0.261 -0.186 ----- 0.658 -0.199 -0.008 RESID 67 (S): -1.050 0.104 ----- -0.737 0.347 -0.066 RESID 68 (V): ----- 0.179 ----- 0.156 0.126 ----- RESID 69 (R): ----- ----- ----- -0.439 ----- ----- RESID 70 (H): 3.033 -0.069 ----- 1.811 1.551 -0.709 RESID 71 (L): -3.647 0.516 ----- 0.034 2.731 -0.713 RESID 72 (Y): ----- 0.182 ----- 2.249 -1.062 ----- RESID 73 (I): -1.479 1.206 ----- -0.370 -0.607 0.279 RESID 74 (C): 6.239 -0.085 ----- 0.567 2.661 1.308 RESID 75 (D): -1.285 0.243 ----- -0.028 -0.559 0.183 RESID 76 (F): 0.763 0.024 ----- 0.657 -0.925 0.215 RESID 77 (H): 6.538 0.043 ----- 4.265 -0.465 2.435 RESID 78 (K): 2.673 -0.096 ----- 0.739 -0.290 0.569 RESID 79 (N): -1.441 -0.086 ----- -0.163 -0.538 0.290 RESID 80 (F): 0.934 0.108 ----- -0.763 0.886 -0.047 RESID 81 (I): 0.057 -0.088 ----- -0.116 0.718 0.400 RESID 82 (Q): -2.352 0.177 ----- -0.810 0.774 -0.171 RESID 83 (S): -0.994 0.157 ----- -1.633 0.555 -0.792 RESID 84 (V): 3.419 0.069 ----- -1.356 1.209 0.520 RESID 85 (R): 2.168 0.202 ----- -1.717 0.518 -0.103 RESID 86 (N): 1.217 0.024 ----- -1.377 -0.021 0.213 RESID 87 (K): 0.178 0.091 ----- 0.634 2.675 0.214 RESID 88 (R): 2.918 -0.175 ----- 1.220 -0.135 0.325 RESID 89 (K): 0.562 0.241 ----- -0.264 0.762 -0.213 RESID 90 (R): -1.565 0.239 ----- -1.473 0.542 -0.184 RESID 91 (K): 0.716 -0.057 ----- -0.206 -0.538 -0.304 DATA CS_STAT_INFO N RMS: 3.950 ppm Count: 61 Average Difference: -0.640 +/- 3.930 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 70 Average Difference: -0.049 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 68 Average Difference: -0.022 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 64 Average Difference: -0.439 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 61 Average Difference: -0.174 +/- 0.579 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.235 0.095 RESID 24 (S): CA 58.130 58.130 60.129 -1.999 RESID 24 (S): CB 63.870 63.870 63.399 0.471 RESID 25 (Y): N 122.160 122.160 121.850 0.310 RESID 25 (Y): HA 4.530 4.530 4.611 -0.081 RESID 25 (Y): CA 58.420 58.420 58.072 0.348 RESID 25 (Y): CB 38.570 38.570 37.842 0.728 RESID 25 (Y): H 8.310 8.310 8.056 0.254 RESID 26 (G): N 111.370 111.370 111.987 -0.617 RESID 26 (G): CA 45.330 45.330 45.396 -0.066 RESID 26 (G): H 8.300 8.300 7.998 0.302 RESID 27 (Q): N 118.910 118.910 124.004 -5.094 RESID 27 (Q): HA 4.510 4.510 4.289 0.221 RESID 27 (Q): CA 55.240 55.240 54.731 0.509 RESID 27 (Q): CB 29.800 29.800 27.816 1.984 RESID 27 (Q): H 8.050 8.050 8.079 -0.029 RESID 28 (S): N 119.460 119.460 116.245 3.215 RESID 28 (S): HA 4.810 4.810 5.060 -0.250 RESID 28 (S): CA 57.710 57.710 56.845 0.865 RESID 28 (S): CB 65.530 65.530 66.330 -0.800 RESID 28 (S): H 8.800 8.800 7.905 0.895 RESID 29 (C): N 122.160 122.160 120.535 1.625 RESID 29 (C): HA 4.130 4.130 4.510 -0.380 RESID 29 (C): CA 60.620 60.620 61.111 -0.491 RESID 29 (C): CB 32.770 32.770 28.937 3.833 RESID 29 (C): H 8.390 8.390 8.529 -0.139 RESID 30 (C): N 122.320 122.320 122.866 -0.546 RESID 30 (C): HA 4.530 4.530 4.940 -0.410 RESID 30 (C): CA 58.810 58.810 56.253 2.557 RESID 30 (C): CB 28.910 28.910 27.488 1.421 RESID 30 (C): H 8.340 8.340 8.648 -0.308 RESID 31 (L): N 122.390 122.390 122.379 0.011 RESID 31 (L): HA 4.640 4.640 5.171 -0.531 RESID 31 (L): CA 55.440 55.440 53.792 1.648 RESID 31 (L): CB 43.490 43.490 43.605 -0.115 RESID 31 (L): H 8.460 8.460 7.186 1.274 RESID 32 (I): N 118.890 118.890 118.328 0.562 RESID 32 (I): HA 4.200 4.200 4.758 -0.558 RESID 32 (I): CA 60.440 60.440 60.397 0.043 RESID 32 (I): CB 39.890 39.890 41.736 -1.846 RESID 32 (I): H 8.680 8.680 8.076 0.604 RESID 33 (E): N 128.400 128.400 126.788 1.612 RESID 33 (E): HA 5.080 5.080 5.235 -0.155 RESID 33 (E): CA 54.120 54.120 54.524 -0.404 RESID 33 (E): CB 32.080 32.080 33.063 -0.983 RESID 33 (E): H 8.640 8.640 8.733 -0.093 RESID 34 (D): N 130.390 130.390 127.506 2.884 RESID 34 (D): HA 4.310 4.310 4.271 0.039 RESID 34 (D): CA 55.150 55.150 55.944 -0.794 RESID 34 (D): CB 40.050 40.050 40.442 -0.392 RESID 34 (D): H 9.540 9.540 8.951 0.589 RESID 35 (G): N 126.620 126.620 103.975 22.645 RESID 35 (G): CA 45.480 45.480 44.790 0.690 RESID 35 (G): H 8.370 8.370 8.175 0.195 RESID 36 (E): N 120.860 120.860 122.247 -1.387 RESID 36 (E): HA 4.670 4.670 4.264 0.406 RESID 36 (E): CA 54.350 54.350 55.699 -1.349 RESID 36 (E): CB 31.630 31.630 30.292 1.338 RESID 36 (E): H 7.820 7.820 7.765 0.055 RESID 37 (R): N 129.790 129.790 128.016 1.774 RESID 37 (R): HA 4.200 4.200 4.393 -0.193 RESID 37 (R): CA 56.440 56.440 54.807 1.633 RESID 37 (R): CB 29.710 29.710 29.324 0.386 RESID 37 (R): H 8.930 8.930 8.515 0.415 RESID 38 (C): N 130.950 130.950 127.510 3.440 RESID 38 (C): HA 4.450 4.450 4.326 0.124 RESID 38 (C): CA 60.560 60.560 60.732 -0.172 RESID 38 (C): CB 31.250 31.250 27.795 3.455 RESID 38 (C): H 9.050 9.050 8.319 0.731 RESID 39 (V): N 118.270 118.270 120.253 -1.983 RESID 39 (V): HA 4.710 4.710 4.474 0.236 RESID 39 (V): CA 60.340 60.340 60.498 -0.158 RESID 39 (V): CB 31.290 31.290 32.177 -0.887 RESID 39 (V): H 8.060 8.060 8.093 -0.033 RESID 40 (R): N 127.360 127.360 122.896 4.464 RESID 40 (R): HA 4.430 4.430 4.308 0.122 RESID 40 (R): CA 56.150 56.150 55.393 0.757 RESID 40 (R): CB 29.210 29.210 29.430 -0.220 RESID 40 (R): H 8.950 8.950 7.930 1.020 RESID 41 (P): HA 4.430 4.430 4.464 -0.034 RESID 41 (P): CA 62.690 62.690 62.845 -0.155 RESID 41 (P): CB 32.010 32.010 32.044 -0.034 RESID 42 (A): N 124.260 124.260 127.309 -3.049 RESID 42 (A): HA 3.620 3.620 4.497 -0.877 RESID 42 (A): CA 52.930 52.930 51.792 1.138 RESID 42 (A): CB 19.130 19.130 19.355 -0.226 RESID 42 (A): H 8.410 8.410 8.237 0.173 RESID 43 (G): N 112.690 112.690 111.047 1.643 RESID 43 (G): CA 44.240 44.240 44.033 0.207 RESID 43 (G): H 8.090 8.090 7.979 0.111 RESID 44 (N): N 116.980 116.980 119.914 -2.934 RESID 44 (N): HA 4.690 4.690 4.653 0.037 RESID 44 (N): CA 53.420 53.420 53.456 -0.036 RESID 44 (N): CB 39.370 39.370 36.672 2.698 RESID 44 (N): H 8.720 8.720 8.666 0.054 RESID 45 (A): N 124.240 124.240 123.548 0.692 RESID 45 (A): HA 4.640 4.640 4.734 -0.094 RESID 45 (A): CA 52.240 52.240 51.245 0.995 RESID 45 (A): CB 19.540 19.540 21.763 -2.223 RESID 45 (A): H 8.770 8.770 8.171 0.599 RESID 46 (S): N 111.670 111.670 117.690 -6.020 RESID 46 (S): HA 5.300 5.300 4.804 0.496 RESID 46 (S): CA 56.580 56.580 57.237 -0.657 RESID 46 (S): CB 66.490 66.490 65.724 0.766 RESID 46 (S): H 8.060 8.060 8.393 -0.333 RESID 47 (F): HA 4.520 4.520 4.393 0.127 RESID 47 (F): CA 57.000 57.000 57.538 -0.537 RESID 47 (F): CB 38.360 38.360 38.126 0.234 RESID 48 (S): N 116.970 116.970 119.085 -2.115 RESID 48 (S): HA 4.440 4.440 4.385 0.055 RESID 48 (S): CA 56.950 56.950 57.889 -0.939 RESID 48 (S): CB 65.810 65.810 63.754 2.056 RESID 48 (S): H 7.100 7.100 7.752 -0.652 RESID 49 (K): N 120.650 120.650 126.273 -5.623 RESID 49 (K): HA 3.900 3.900 3.764 0.136 RESID 49 (K): CA 59.570 59.570 59.544 0.026 RESID 49 (K): CB 31.790 31.790 32.343 -0.553 RESID 49 (K): H 8.770 8.770 8.954 -0.184 RESID 50 (R): N 118.240 118.240 116.618 1.622 RESID 50 (R): HA 4.040 4.040 3.997 0.043 RESID 50 (R): CA 59.070 59.070 58.485 0.585 RESID 50 (R): CB 30.080 30.080 29.345 0.735 RESID 50 (R): H 8.040 8.040 8.103 -0.063 RESID 51 (V): N 121.680 121.680 119.688 1.992 RESID 51 (V): HA 3.590 3.590 3.512 0.078 RESID 51 (V): CA 65.940 65.940 65.478 0.462 RESID 51 (V): CB 31.620 31.620 31.121 0.499 RESID 51 (V): H 7.350 7.350 8.152 -0.802 RESID 52 (Q): N 119.680 119.680 117.779 1.901 RESID 52 (Q): HA 3.570 3.570 3.808 -0.238 RESID 52 (Q): CA 59.210 59.210 59.024 0.186 RESID 52 (Q): CB 28.620 28.620 28.195 0.425 RESID 52 (Q): H 8.210 8.210 7.781 0.429 RESID 53 (K): N 118.080 118.080 119.468 -1.388 RESID 53 (K): HA 4.160 4.160 3.974 0.186 RESID 53 (K): CA 58.670 58.670 59.013 -0.343 RESID 53 (K): CB 32.120 32.120 31.768 0.352 RESID 53 (K): H 7.960 7.960 7.643 0.317 RESID 54 (S): N 115.450 115.450 114.689 0.761 RESID 54 (S): HA 4.370 4.370 4.176 0.194 RESID 54 (S): CA 61.330 61.330 61.200 0.130 RESID 54 (S): CB 63.690 63.690 62.768 0.922 RESID 54 (S): H 7.800 7.800 7.553 0.247 RESID 55 (I): N 117.670 117.670 121.592 -3.922 RESID 55 (I): HA 4.060 4.060 3.621 0.439 RESID 55 (I): CA 63.330 63.330 65.154 -1.825 RESID 55 (I): CB 38.980 38.980 37.904 1.076 RESID 55 (I): H 7.840 7.840 7.626 0.214 RESID 56 (S): N 115.650 115.650 115.376 0.274 RESID 56 (S): HA 4.490 4.490 4.048 0.442 RESID 56 (S): CA 60.220 60.220 61.387 -1.167 RESID 56 (S): CB 63.000 63.000 62.992 0.008 RESID 56 (S): H 8.060 8.060 8.301 -0.241 RESID 57 (Q): N 121.830 121.830 120.163 1.667 RESID 57 (Q): HA 4.200 4.200 4.153 0.047 RESID 57 (Q): CA 58.310 58.310 58.070 0.240 RESID 57 (Q): CB 28.850 28.850 28.862 -0.012 RESID 57 (Q): H 8.620 8.620 8.058 0.562 RESID 58 (K): N 116.960 116.960 116.136 0.824 RESID 58 (K): HA 4.290 4.290 4.410 -0.120 RESID 58 (K): CA 56.920 56.920 55.519 1.401 RESID 58 (K): CB 32.900 32.900 33.455 -0.555 RESID 58 (K): H 7.950 7.950 7.358 0.592 RESID 59 (K): N 116.960 116.960 117.214 -0.254 RESID 59 (K): HA 4.120 4.120 3.944 0.176 RESID 59 (K): CA 57.090 57.090 57.157 -0.067 RESID 59 (K): CB 30.080 30.080 29.952 0.128 RESID 59 (K): H 7.950 7.950 7.637 0.313 RESID 60 (L): N 117.540 117.540 119.810 -2.270 RESID 60 (L): HA 4.480 4.480 4.242 0.238 RESID 60 (L): CA 54.500 54.500 55.489 -0.989 RESID 60 (L): CB 42.840 42.840 42.127 0.714 RESID 60 (L): H 7.930 7.930 7.623 0.307 RESID 61 (K): HA 4.390 4.390 4.275 0.115 RESID 61 (K): CA 55.540 55.540 56.051 -0.511 RESID 61 (K): CB 30.050 30.050 30.950 -0.900 RESID 62 (L): N 120.000 120.000 123.583 -3.583 RESID 62 (L): HA 5.250 5.250 5.060 0.190 RESID 62 (L): CA 53.080 53.080 53.839 -0.759 RESID 62 (L): CB 45.760 45.760 42.229 3.531 RESID 62 (L): H 7.470 7.470 7.693 -0.223 RESID 63 (D): N 121.730 121.730 123.316 -1.586 RESID 63 (D): HA 4.860 4.860 4.760 0.100 RESID 63 (D): CA 51.890 51.890 53.038 -1.148 RESID 63 (D): CB 44.910 44.910 43.941 0.970 RESID 63 (D): H 8.620 8.620 8.540 0.080 RESID 64 (I): N 118.120 118.120 118.453 -0.333 RESID 64 (I): HA 4.210 4.210 4.433 -0.223 RESID 64 (I): CA 60.430 60.430 58.592 1.838 RESID 64 (I): CB 40.420 40.420 40.625 -0.205 RESID 64 (I): H 8.650 8.650 8.072 0.578 RESID 65 (D): N 124.550 124.550 128.406 -3.856 RESID 65 (D): HA 4.570 4.570 4.439 0.131 RESID 65 (D): CA 53.310 53.310 53.976 -0.666 RESID 65 (D): CB 40.440 40.440 40.069 0.371 RESID 65 (D): H 8.630 8.630 8.856 -0.226 RESID 66 (K): N 125.970 125.970 123.629 2.341 RESID 66 (K): HA 4.040 4.040 4.064 -0.024 RESID 66 (K): CA 58.140 58.140 57.730 0.410 RESID 66 (K): CB 31.990 31.990 31.898 0.091 RESID 66 (K): H 8.590 8.590 8.131 0.459 RESID 67 (S): N 114.980 114.980 115.319 -0.339 RESID 67 (S): HA 4.320 4.320 4.228 0.092 RESID 67 (S): CA 60.330 60.330 61.499 -1.169 RESID 67 (S): CB 63.710 63.710 62.829 0.881 RESID 67 (S): H 8.760 8.760 8.087 0.673 RESID 68 (V): HA 4.250 4.250 4.029 0.221 RESID 68 (V): CA 62.150 62.150 61.947 0.203 RESID 68 (V): CB 31.900 31.900 31.672 0.227 RESID 69 (R): CA 56.960 56.960 57.450 -0.490 RESID 70 (H): N 116.270 116.270 114.218 2.052 RESID 70 (H): HA 4.760 4.760 4.717 0.043 RESID 70 (H): CA 55.360 55.360 54.082 1.278 RESID 70 (H): CB 33.100 33.100 31.451 1.649 RESID 70 (H): H 7.390 7.390 8.039 -0.649 RESID 71 (L): N 120.200 120.200 122.331 -2.131 RESID 71 (L): HA 5.060 5.060 4.562 0.498 RESID 71 (L): CA 54.070 54.070 53.904 0.166 RESID 71 (L): CB 42.710 42.710 41.469 1.241 RESID 71 (L): H 7.970 7.970 8.380 -0.410 RESID 72 (Y): HA 5.030 5.030 5.022 0.008 RESID 72 (Y): CA 59.990 59.990 57.272 2.718 RESID 72 (Y): CB 39.440 39.440 41.346 -1.906 RESID 73 (I): N 112.940 112.940 115.269 -2.329 RESID 73 (I): HA 6.080 6.080 4.898 1.182 RESID 73 (I): CA 58.090 58.090 58.357 -0.267 RESID 73 (I): CB 41.820 41.820 42.552 -0.732 RESID 73 (I): H 8.450 8.450 8.307 0.143 RESID 74 (C): N 124.730 124.730 119.109 5.621 RESID 74 (C): HA 5.080 5.080 5.017 0.063 RESID 74 (C): CA 57.670 57.670 57.894 -0.224 RESID 74 (C): CB 33.330 33.330 29.309 4.021 RESID 74 (C): H 9.830 9.830 8.545 1.285 RESID 75 (D): N 120.990 120.990 123.467 -2.477 RESID 75 (D): HA 4.590 4.590 4.408 0.182 RESID 75 (D): CA 57.320 57.320 58.449 -1.129 RESID 75 (D): CB 39.670 39.670 40.817 -1.147 RESID 75 (D): H 9.090 9.090 9.194 -0.104 RESID 76 (F): N 122.470 122.470 119.310 3.160 RESID 76 (F): HA 4.230 4.230 4.131 0.099 RESID 76 (F): CA 62.030 62.030 62.047 -0.017 RESID 76 (F): CB 38.190 38.190 39.065 -0.875 RESID 76 (F): H 8.330 8.330 8.283 0.047 RESID 77 (H): N 124.580 124.580 117.536 7.044 RESID 77 (H): HA 4.280 4.280 4.485 -0.205 RESID 77 (H): CA 63.880 63.880 59.053 4.827 RESID 77 (H): CB 29.600 29.600 30.035 -0.435 RESID 77 (H): H 10.300 10.300 7.805 2.495 RESID 78 (K): N 122.930 122.930 120.050 2.880 RESID 78 (K): HA 3.860 3.860 4.019 -0.159 RESID 78 (K): CA 60.550 60.550 59.715 0.835 RESID 78 (K): CB 32.040 32.040 32.524 -0.484 RESID 78 (K): H 8.960 8.960 8.389 0.571 RESID 79 (N): N 116.670 116.670 117.509 -0.839 RESID 79 (N): HA 4.420 4.420 4.626 -0.206 RESID 79 (N): CA 56.030 56.030 55.066 0.964 RESID 79 (N): CB 38.100 38.100 38.252 -0.152 RESID 79 (N): H 8.230 8.230 8.097 0.133 RESID 80 (F): N 122.600 122.600 122.303 0.297 RESID 80 (F): HA 4.180 4.180 4.232 -0.052 RESID 80 (F): CA 60.700 60.700 61.392 -0.692 RESID 80 (F): CB 39.840 39.840 39.149 0.691 RESID 80 (F): H 8.200 8.200 8.321 -0.121 RESID 81 (I): N 118.240 118.240 117.204 1.036 RESID 81 (I): HA 3.320 3.320 3.555 -0.235 RESID 81 (I): CA 65.160 65.160 64.933 0.227 RESID 81 (I): CB 38.440 38.440 37.659 0.781 RESID 81 (I): H 8.520 8.520 7.648 0.872 RESID 82 (Q): N 116.370 116.370 117.502 -1.132 RESID 82 (Q): HA 4.100 4.100 4.081 0.019 RESID 82 (Q): CA 57.710 57.710 58.330 -0.620 RESID 82 (Q): CB 28.710 28.710 28.328 0.381 RESID 82 (Q): H 7.670 7.670 7.630 0.040 RESID 83 (S): N 114.440 114.440 117.235 -2.795 RESID 83 (S): HA 4.300 4.300 4.360 -0.060 RESID 83 (S): CA 60.130 60.130 61.902 -1.772 RESID 83 (S): CB 63.570 63.570 63.148 0.422 RESID 83 (S): H 7.810 7.810 8.426 -0.616 RESID 84 (V): N 120.750 120.750 119.854 0.896 RESID 84 (V): HA 3.970 3.970 3.863 0.107 RESID 84 (V): CA 63.430 63.430 64.761 -1.331 RESID 84 (V): CB 31.960 31.960 31.167 0.793 RESID 84 (V): H 7.790 7.790 7.662 0.128 RESID 85 (R): N 122.090 122.090 119.336 2.754 RESID 85 (R): HA 4.240 4.240 4.342 -0.102 RESID 85 (R): CA 56.850 56.850 55.967 0.883 RESID 85 (R): CB 30.720 30.720 31.064 -0.344 RESID 85 (R): H 8.090 8.090 7.620 0.470 RESID 86 (N): N 118.510 118.510 117.595 0.915 RESID 86 (N): HA 4.690 4.690 4.844 -0.154 RESID 86 (N): CA 53.380 53.380 53.009 0.371 RESID 86 (N): CB 38.950 38.950 39.438 -0.488 RESID 86 (N): H 8.220 8.220 7.666 0.554 RESID 87 (K): N 121.600 121.600 117.753 3.847 RESID 87 (K): HA 4.310 4.310 4.336 -0.026 RESID 87 (K): CA 56.590 56.590 56.684 -0.094 RESID 87 (K): CB 32.870 32.870 33.729 -0.859 RESID 87 (K): H 8.150 8.150 8.293 -0.143 RESID 88 (R): N 121.920 121.920 122.491 -0.571 RESID 88 (R): HA 4.330 4.330 4.389 -0.059 RESID 88 (R): CA 56.110 56.110 56.352 -0.242 RESID 88 (R): CB 30.870 30.870 30.100 0.770 RESID 88 (R): H 8.250 8.250 8.344 -0.094 RESID 89 (K): N 123.020 123.020 123.420 -0.400 RESID 89 (K): HA 4.320 4.320 4.503 -0.183 RESID 89 (K): CA 56.330 56.330 55.746 0.584 RESID 89 (K): CB 33.140 33.140 34.873 -1.733 RESID 89 (K): H 8.320 8.320 8.471 -0.151 RESID 90 (R): N 122.970 122.970 122.285 0.685 RESID 90 (R): HA 4.360 4.360 4.511 -0.151 RESID 90 (R): CA 56.100 56.100 56.189 -0.089 RESID 90 (R): CB 31.210 31.210 31.431 -0.222 RESID 90 (R): H 8.360 8.360 8.543 -0.183 RESID 91 (K): N 123.680 123.680 120.139 3.541 RESID 91 (K): HA 4.380 4.380 4.693 -0.313 RESID 91 (K): CA 56.620 56.620 55.778 0.842 RESID 91 (K): CB 33.070 33.070 34.817 -1.747 RESID 91 (K): H 8.450 8.450 8.559 -0.109 N HA C CA CB H RESID 25 (Y): 0.310 -0.081 ----- 0.348 0.728 0.254 RESID 26 (G): -0.617 ----- ----- -0.066 ----- 0.302 RESID 27 (Q): -5.094 0.221 ----- 0.509 1.984 -0.029 RESID 28 (S): 3.215 -0.250 ----- 0.865 -0.800 0.895 RESID 29 (C): 1.625 -0.380 ----- -0.491 3.833 -0.139 RESID 30 (C): -0.546 -0.410 ----- 2.557 1.421 -0.308 RESID 31 (L): 0.011 -0.531 ----- 1.648 -0.115 1.274 RESID 32 (I): 0.562 -0.558 ----- 0.043 -1.846 0.604 RESID 33 (E): 1.612 -0.155 ----- -0.404 -0.983 -0.093 RESID 34 (D): 2.884 0.039 ----- -0.794 -0.392 0.589 RESID 35 (G): 22.645 ----- ----- 0.690 ----- 0.195 RESID 36 (E): -1.387 0.406 ----- -1.349 1.338 0.055 RESID 37 (R): 1.774 -0.193 ----- 1.633 0.386 0.415 RESID 38 (C): 3.440 0.124 ----- -0.172 3.455 0.731 RESID 39 (V): -1.983 0.236 ----- -0.158 -0.887 -0.033 RESID 40 (R): 4.464 0.122 ----- 0.757 -0.220 1.020 RESID 41 (P): ----- -0.034 ----- -0.155 -0.034 ----- RESID 42 (A): -3.049 -0.877 ----- 1.138 -0.226 0.173 RESID 43 (G): 1.643 ----- ----- 0.207 ----- 0.111 RESID 44 (N): -2.934 0.037 ----- -0.036 2.698 0.054 RESID 45 (A): 0.692 -0.094 ----- 0.995 -2.223 0.599 RESID 46 (S): -6.020 0.496 ----- -0.657 0.766 -0.333 RESID 47 (F): ----- 0.127 ----- -0.537 0.234 ----- RESID 48 (S): -2.115 0.055 ----- -0.939 2.056 -0.652 RESID 49 (K): -5.623 0.136 ----- 0.026 -0.553 -0.184 RESID 50 (R): 1.622 0.043 ----- 0.585 0.735 -0.063 RESID 51 (V): 1.992 0.078 ----- 0.462 0.499 -0.802 RESID 52 (Q): 1.901 -0.238 ----- 0.186 0.425 0.429 RESID 53 (K): -1.388 0.186 ----- -0.343 0.352 0.317 RESID 54 (S): 0.761 0.194 ----- 0.130 0.922 0.247 RESID 55 (I): -3.922 0.439 ----- -1.825 1.076 0.214 RESID 56 (S): 0.274 0.442 ----- -1.167 0.008 -0.241 RESID 57 (Q): 1.667 0.047 ----- 0.240 -0.012 0.562 RESID 58 (K): 0.824 -0.120 ----- 1.401 -0.555 0.592 RESID 59 (K): -0.254 0.176 ----- -0.067 0.128 0.313 RESID 60 (L): -2.270 0.238 ----- -0.989 0.714 0.307 RESID 61 (K): ----- 0.115 ----- -0.511 -0.900 ----- RESID 62 (L): -3.583 0.190 ----- -0.759 3.531 -0.223 RESID 63 (D): -1.586 0.100 ----- -1.148 0.970 0.080 RESID 64 (I): -0.333 -0.223 ----- 1.838 -0.205 0.578 RESID 65 (D): -3.856 0.131 ----- -0.666 0.371 -0.226 RESID 66 (K): 2.341 -0.024 ----- 0.410 0.091 0.459 RESID 67 (S): -0.339 0.092 ----- -1.169 0.881 0.673 RESID 68 (V): ----- 0.221 ----- 0.203 0.227 ----- RESID 69 (R): ----- ----- ----- -0.490 ----- ----- RESID 70 (H): 2.052 0.043 ----- 1.278 1.649 -0.649 RESID 71 (L): -2.131 0.498 ----- 0.166 1.241 -0.410 RESID 72 (Y): ----- 0.008 ----- 2.718 -1.906 ----- RESID 73 (I): -2.329 1.182 ----- -0.267 -0.732 0.143 RESID 74 (C): 5.621 0.063 ----- -0.224 4.021 1.285 RESID 75 (D): -2.477 0.182 ----- -1.129 -1.147 -0.104 RESID 76 (F): 3.160 0.099 ----- -0.017 -0.875 0.047 RESID 77 (H): 7.044 -0.205 ----- 4.827 -0.435 2.495 RESID 78 (K): 2.880 -0.159 ----- 0.835 -0.484 0.571 RESID 79 (N): -0.839 -0.206 ----- 0.964 -0.152 0.133 RESID 80 (F): 0.297 -0.052 ----- -0.692 0.691 -0.121 RESID 81 (I): 1.036 -0.235 ----- 0.227 0.781 0.872 RESID 82 (Q): -1.132 0.019 ----- -0.620 0.381 0.040 RESID 83 (S): -2.795 -0.060 ----- -1.772 0.422 -0.616 RESID 84 (V): 0.896 0.107 ----- -1.331 0.793 0.128 RESID 85 (R): 2.754 -0.102 ----- 0.883 -0.344 0.470 RESID 86 (N): 0.915 -0.154 ----- 0.371 -0.488 0.554 RESID 87 (K): 3.847 -0.026 ----- -0.094 -0.859 -0.143 RESID 88 (R): -0.571 -0.059 ----- -0.242 0.770 -0.094 RESID 89 (K): -0.400 -0.183 ----- 0.584 -1.733 -0.151 RESID 90 (R): 0.685 -0.151 ----- -0.089 -0.222 -0.183 RESID 91 (K): 3.541 -0.313 ----- 0.842 -1.747 -0.109 DATA CS_STAT_INFO N RMS: 3.923 ppm Count: 61 Average Difference: -0.515 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 70 Average Difference: -0.024 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 68 Average Difference: -0.106 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 64 Average Difference: -0.312 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 61 Average Difference: -0.211 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.625 -0.295 RESID 24 (S): CA 58.130 58.130 57.885 0.245 RESID 24 (S): CB 63.870 63.870 63.848 0.022 RESID 25 (Y): N 122.160 122.160 120.143 2.017 RESID 25 (Y): HA 4.530 4.530 4.774 -0.244 RESID 25 (Y): CA 58.420 58.420 57.192 1.228 RESID 25 (Y): CB 38.570 38.570 37.480 1.090 RESID 25 (Y): H 8.310 8.310 7.930 0.380 RESID 26 (G): N 111.370 111.370 111.366 0.004 RESID 26 (G): CA 45.330 45.330 45.402 -0.072 RESID 26 (G): H 8.300 8.300 8.341 -0.041 RESID 27 (Q): N 118.910 118.910 119.791 -0.881 RESID 27 (Q): HA 4.510 4.510 3.620 0.890 RESID 27 (Q): CA 55.240 55.240 55.718 -0.478 RESID 27 (Q): CB 29.800 29.800 27.201 2.599 RESID 27 (Q): H 8.050 8.050 7.649 0.401 RESID 28 (S): N 119.460 119.460 112.942 6.518 RESID 28 (S): HA 4.810 4.810 4.937 -0.127 RESID 28 (S): CA 57.710 57.710 56.747 0.963 RESID 28 (S): CB 65.530 65.530 65.480 0.050 RESID 28 (S): H 8.800 8.800 8.017 0.783 RESID 29 (C): N 122.160 122.160 118.537 3.623 RESID 29 (C): HA 4.130 4.130 4.391 -0.261 RESID 29 (C): CA 60.620 60.620 61.806 -1.186 RESID 29 (C): CB 32.770 32.770 28.829 3.941 RESID 29 (C): H 8.390 8.390 8.485 -0.095 RESID 30 (C): N 122.320 122.320 118.706 3.614 RESID 30 (C): HA 4.530 4.530 4.766 -0.236 RESID 30 (C): CA 58.810 58.810 58.632 0.178 RESID 30 (C): CB 28.910 28.910 27.867 1.043 RESID 30 (C): H 8.340 8.340 8.762 -0.422 RESID 31 (L): N 122.390 122.390 121.679 0.711 RESID 31 (L): HA 4.640 4.640 4.643 -0.003 RESID 31 (L): CA 55.440 55.440 55.370 0.070 RESID 31 (L): CB 43.490 43.490 42.833 0.657 RESID 31 (L): H 8.460 8.460 7.198 1.262 RESID 32 (I): N 118.890 118.890 117.219 1.671 RESID 32 (I): HA 4.200 4.200 4.888 -0.688 RESID 32 (I): CA 60.440 60.440 59.787 0.653 RESID 32 (I): CB 39.890 39.890 42.105 -2.215 RESID 32 (I): H 8.680 8.680 7.996 0.684 RESID 33 (E): N 128.400 128.400 125.529 2.871 RESID 33 (E): HA 5.080 5.080 5.125 -0.045 RESID 33 (E): CA 54.120 54.120 55.088 -0.968 RESID 33 (E): CB 32.080 32.080 33.593 -1.513 RESID 33 (E): H 8.640 8.640 8.794 -0.154 RESID 34 (D): N 130.390 130.390 127.512 2.878 RESID 34 (D): HA 4.310 4.310 4.273 0.037 RESID 34 (D): CA 55.150 55.150 55.885 -0.735 RESID 34 (D): CB 40.050 40.050 40.636 -0.586 RESID 34 (D): H 9.540 9.540 9.012 0.528 RESID 35 (G): N 126.620 126.620 103.502 23.118 RESID 35 (G): CA 45.480 45.480 44.915 0.565 RESID 35 (G): H 8.370 8.370 8.142 0.228 RESID 36 (E): N 120.860 120.860 122.836 -1.976 RESID 36 (E): HA 4.670 4.670 4.286 0.384 RESID 36 (E): CA 54.350 54.350 56.043 -1.693 RESID 36 (E): CB 31.630 31.630 30.359 1.271 RESID 36 (E): H 7.820 7.820 7.959 -0.139 RESID 37 (R): N 129.790 129.790 127.725 2.065 RESID 37 (R): HA 4.200 4.200 4.306 -0.106 RESID 37 (R): CA 56.440 56.440 54.655 1.785 RESID 37 (R): CB 29.710 29.710 28.516 1.194 RESID 37 (R): H 8.930 8.930 8.470 0.460 RESID 38 (C): N 130.950 130.950 124.620 6.330 RESID 38 (C): HA 4.450 4.450 4.296 0.154 RESID 38 (C): CA 60.560 60.560 60.550 0.010 RESID 38 (C): CB 31.250 31.250 26.701 4.549 RESID 38 (C): H 9.050 9.050 8.104 0.946 RESID 39 (V): N 118.270 118.270 123.255 -4.985 RESID 39 (V): HA 4.710 4.710 4.358 0.352 RESID 39 (V): CA 60.340 60.340 61.704 -1.364 RESID 39 (V): CB 31.290 31.290 31.401 -0.111 RESID 39 (V): H 8.060 8.060 7.877 0.183 RESID 40 (R): N 127.360 127.360 122.285 5.075 RESID 40 (R): HA 4.430 4.430 4.304 0.126 RESID 40 (R): CA 56.150 56.150 54.801 1.349 RESID 40 (R): CB 29.210 29.210 29.514 -0.304 RESID 40 (R): H 8.950 8.950 7.715 1.235 RESID 41 (P): HA 4.430 4.430 4.354 0.076 RESID 41 (P): CA 62.690 62.690 62.971 -0.282 RESID 41 (P): CB 32.010 32.010 32.057 -0.047 RESID 42 (A): N 124.260 124.260 126.039 -1.779 RESID 42 (A): HA 3.620 3.620 4.517 -0.897 RESID 42 (A): CA 52.930 52.930 50.941 1.989 RESID 42 (A): CB 19.130 19.130 20.559 -1.429 RESID 42 (A): H 8.410 8.410 8.556 -0.146 RESID 43 (G): N 112.690 112.690 106.673 6.017 RESID 43 (G): CA 44.240 44.240 45.535 -1.295 RESID 43 (G): H 8.090 8.090 7.891 0.199 RESID 44 (N): N 116.980 116.980 118.446 -1.466 RESID 44 (N): HA 4.690 4.690 4.643 0.047 RESID 44 (N): CA 53.420 53.420 53.990 -0.571 RESID 44 (N): CB 39.370 39.370 38.117 1.253 RESID 44 (N): H 8.720 8.720 8.543 0.177 RESID 45 (A): N 124.240 124.240 123.115 1.125 RESID 45 (A): HA 4.640 4.640 4.631 0.009 RESID 45 (A): CA 52.240 52.240 51.907 0.333 RESID 45 (A): CB 19.540 19.540 19.997 -0.457 RESID 45 (A): H 8.770 8.770 8.063 0.707 RESID 46 (S): N 111.670 111.670 117.288 -5.618 RESID 46 (S): HA 5.300 5.300 4.842 0.458 RESID 46 (S): CA 56.580 56.580 57.042 -0.462 RESID 46 (S): CB 66.490 66.490 66.082 0.408 RESID 46 (S): H 8.060 8.060 8.257 -0.197 RESID 47 (F): HA 4.520 4.520 4.558 -0.038 RESID 47 (F): CA 57.000 57.000 56.686 0.314 RESID 47 (F): CB 38.360 38.360 37.964 0.396 RESID 48 (S): N 116.970 116.970 118.068 -1.098 RESID 48 (S): HA 4.440 4.440 4.268 0.172 RESID 48 (S): CA 56.950 56.950 59.160 -2.210 RESID 48 (S): CB 65.810 65.810 64.190 1.620 RESID 48 (S): H 7.100 7.100 7.490 -0.390 RESID 49 (K): N 120.650 120.650 125.770 -5.120 RESID 49 (K): HA 3.900 3.900 4.067 -0.167 RESID 49 (K): CA 59.570 59.570 59.503 0.067 RESID 49 (K): CB 31.790 31.790 31.973 -0.183 RESID 49 (K): H 8.770 8.770 8.685 0.085 RESID 50 (R): N 118.240 118.240 117.651 0.589 RESID 50 (R): HA 4.040 4.040 4.038 0.002 RESID 50 (R): CA 59.070 59.070 58.472 0.598 RESID 50 (R): CB 30.080 30.080 29.364 0.716 RESID 50 (R): H 8.040 8.040 8.146 -0.106 RESID 51 (V): N 121.680 121.680 119.616 2.064 RESID 51 (V): HA 3.590 3.590 3.502 0.088 RESID 51 (V): CA 65.940 65.940 65.608 0.332 RESID 51 (V): CB 31.620 31.620 31.137 0.483 RESID 51 (V): H 7.350 7.350 8.226 -0.876 RESID 52 (Q): N 119.680 119.680 118.384 1.296 RESID 52 (Q): HA 3.570 3.570 3.804 -0.234 RESID 52 (Q): CA 59.210 59.210 59.060 0.150 RESID 52 (Q): CB 28.620 28.620 28.131 0.489 RESID 52 (Q): H 8.210 8.210 7.488 0.722 RESID 53 (K): N 118.080 118.080 119.595 -1.515 RESID 53 (K): HA 4.160 4.160 3.949 0.211 RESID 53 (K): CA 58.670 58.670 59.360 -0.690 RESID 53 (K): CB 32.120 32.120 31.529 0.591 RESID 53 (K): H 7.960 7.960 7.704 0.256 RESID 54 (S): N 115.450 115.450 115.111 0.339 RESID 54 (S): HA 4.370 4.370 4.166 0.204 RESID 54 (S): CA 61.330 61.330 61.705 -0.375 RESID 54 (S): CB 63.690 63.690 63.024 0.666 RESID 54 (S): H 7.800 7.800 7.364 0.436 RESID 55 (I): N 117.670 117.670 119.715 -2.045 RESID 55 (I): HA 4.060 4.060 3.801 0.259 RESID 55 (I): CA 63.330 63.330 64.454 -1.124 RESID 55 (I): CB 38.980 38.980 38.230 0.750 RESID 55 (I): H 7.840 7.840 7.672 0.168 RESID 56 (S): N 115.650 115.650 116.065 -0.415 RESID 56 (S): HA 4.490 4.490 4.144 0.346 RESID 56 (S): CA 60.220 60.220 61.674 -1.454 RESID 56 (S): CB 63.000 63.000 62.995 0.006 RESID 56 (S): H 8.060 8.060 8.350 -0.290 RESID 57 (Q): N 121.830 121.830 118.511 3.319 RESID 57 (Q): HA 4.200 4.200 4.281 -0.081 RESID 57 (Q): CA 58.310 58.310 56.885 1.425 RESID 57 (Q): CB 28.850 28.850 28.711 0.139 RESID 57 (Q): H 8.620 8.620 7.779 0.841 RESID 58 (K): N 116.960 116.960 117.155 -0.195 RESID 58 (K): HA 4.290 4.290 4.459 -0.169 RESID 58 (K): CA 56.920 56.920 55.574 1.346 RESID 58 (K): CB 32.900 32.900 34.004 -1.104 RESID 58 (K): H 7.950 7.950 7.859 0.091 RESID 59 (K): N 116.960 116.960 119.245 -2.285 RESID 59 (K): HA 4.120 4.120 3.933 0.187 RESID 59 (K): CA 57.090 57.090 56.670 0.420 RESID 59 (K): CB 30.080 30.080 30.458 -0.378 RESID 59 (K): H 7.950 7.950 7.958 -0.008 RESID 60 (L): N 117.540 117.540 118.618 -1.078 RESID 60 (L): HA 4.480 4.480 4.301 0.179 RESID 60 (L): CA 54.500 54.500 55.231 -0.731 RESID 60 (L): CB 42.840 42.840 42.348 0.492 RESID 60 (L): H 7.930 7.930 7.487 0.443 RESID 61 (K): HA 4.390 4.390 4.258 0.132 RESID 61 (K): CA 55.540 55.540 56.250 -0.710 RESID 61 (K): CB 30.050 30.050 30.431 -0.381 RESID 62 (L): N 120.000 120.000 122.294 -2.294 RESID 62 (L): HA 5.250 5.250 5.186 0.064 RESID 62 (L): CA 53.080 53.080 54.014 -0.934 RESID 62 (L): CB 45.760 45.760 42.903 2.857 RESID 62 (L): H 7.470 7.470 7.685 -0.215 RESID 63 (D): N 121.730 121.730 125.101 -3.371 RESID 63 (D): HA 4.860 4.860 4.879 -0.019 RESID 63 (D): CA 51.890 51.890 52.112 -0.222 RESID 63 (D): CB 44.910 44.910 44.875 0.035 RESID 63 (D): H 8.620 8.620 8.810 -0.190 RESID 64 (I): N 118.120 118.120 118.894 -0.774 RESID 64 (I): HA 4.210 4.210 4.413 -0.203 RESID 64 (I): CA 60.430 60.430 58.159 2.271 RESID 64 (I): CB 40.420 40.420 39.407 1.013 RESID 64 (I): H 8.650 8.650 8.207 0.443 RESID 65 (D): N 124.550 124.550 129.853 -5.303 RESID 65 (D): HA 4.570 4.570 4.452 0.118 RESID 65 (D): CA 53.310 53.310 54.569 -1.259 RESID 65 (D): CB 40.440 40.440 41.636 -1.196 RESID 65 (D): H 8.630 8.630 8.642 -0.012 RESID 66 (K): N 125.970 125.970 125.697 0.273 RESID 66 (K): HA 4.040 4.040 4.391 -0.351 RESID 66 (K): CA 58.140 58.140 55.900 2.240 RESID 66 (K): CB 31.990 31.990 32.470 -0.480 RESID 66 (K): H 8.590 8.590 8.536 0.054 RESID 67 (S): N 114.980 114.980 116.143 -1.163 RESID 67 (S): HA 4.320 4.320 4.197 0.123 RESID 67 (S): CA 60.330 60.330 61.039 -0.709 RESID 67 (S): CB 63.710 63.710 63.283 0.427 RESID 67 (S): H 8.760 8.760 8.707 0.053 RESID 68 (V): HA 4.250 4.250 3.936 0.314 RESID 68 (V): CA 62.150 62.150 63.174 -1.024 RESID 68 (V): CB 31.900 31.900 31.484 0.416 RESID 69 (R): CA 56.960 56.960 58.089 -1.129 RESID 70 (H): N 116.270 116.270 116.325 -0.055 RESID 70 (H): HA 4.760 4.760 4.534 0.226 RESID 70 (H): CA 55.360 55.360 54.715 0.645 RESID 70 (H): CB 33.100 33.100 30.600 2.500 RESID 70 (H): H 7.390 7.390 7.975 -0.585 RESID 71 (L): N 120.200 120.200 118.422 1.778 RESID 71 (L): HA 5.060 5.060 4.708 0.352 RESID 71 (L): CA 54.070 54.070 53.877 0.193 RESID 71 (L): CB 42.710 42.710 41.325 1.385 RESID 71 (L): H 7.970 7.970 8.318 -0.348 RESID 72 (Y): HA 5.030 5.030 4.717 0.313 RESID 72 (Y): CA 59.990 59.990 58.855 1.135 RESID 72 (Y): CB 39.440 39.440 40.007 -0.567 RESID 73 (I): N 112.940 112.940 113.191 -0.251 RESID 73 (I): HA 6.080 6.080 4.815 1.265 RESID 73 (I): CA 58.090 58.090 58.594 -0.504 RESID 73 (I): CB 41.820 41.820 42.510 -0.690 RESID 73 (I): H 8.450 8.450 8.109 0.341 RESID 74 (C): N 124.730 124.730 118.951 5.779 RESID 74 (C): HA 5.080 5.080 5.126 -0.046 RESID 74 (C): CA 57.670 57.670 57.431 0.238 RESID 74 (C): CB 33.330 33.330 29.983 3.346 RESID 74 (C): H 9.830 9.830 8.599 1.231 RESID 75 (D): N 120.990 120.990 123.149 -2.159 RESID 75 (D): HA 4.590 4.590 4.413 0.177 RESID 75 (D): CA 57.320 57.320 57.901 -0.581 RESID 75 (D): CB 39.670 39.670 41.089 -1.419 RESID 75 (D): H 9.090 9.090 9.064 0.026 RESID 76 (F): N 122.470 122.470 118.822 3.648 RESID 76 (F): HA 4.230 4.230 4.150 0.080 RESID 76 (F): CA 62.030 62.030 61.737 0.293 RESID 76 (F): CB 38.190 38.190 39.100 -0.910 RESID 76 (F): H 8.330 8.330 8.435 -0.105 RESID 77 (H): N 124.580 124.580 117.643 6.937 RESID 77 (H): HA 4.280 4.280 4.271 0.009 RESID 77 (H): CA 63.880 63.880 59.231 4.649 RESID 77 (H): CB 29.600 29.600 30.149 -0.549 RESID 77 (H): H 10.300 10.300 7.748 2.552 RESID 78 (K): N 122.930 122.930 120.287 2.643 RESID 78 (K): HA 3.860 3.860 3.966 -0.106 RESID 78 (K): CA 60.550 60.550 60.007 0.543 RESID 78 (K): CB 32.040 32.040 32.393 -0.353 RESID 78 (K): H 8.960 8.960 8.383 0.577 RESID 79 (N): N 116.670 116.670 117.179 -0.509 RESID 79 (N): HA 4.420 4.420 4.565 -0.145 RESID 79 (N): CA 56.030 56.030 55.806 0.224 RESID 79 (N): CB 38.100 38.100 38.829 -0.729 RESID 79 (N): H 8.230 8.230 8.092 0.138 RESID 80 (F): N 122.600 122.600 122.238 0.362 RESID 80 (F): HA 4.180 4.180 4.090 0.090 RESID 80 (F): CA 60.700 60.700 61.105 -0.404 RESID 80 (F): CB 39.840 39.840 38.863 0.977 RESID 80 (F): H 8.200 8.200 8.009 0.191 RESID 81 (I): N 118.240 118.240 117.002 1.238 RESID 81 (I): HA 3.320 3.320 3.507 -0.187 RESID 81 (I): CA 65.160 65.160 64.306 0.854 RESID 81 (I): CB 38.440 38.440 37.642 0.798 RESID 81 (I): H 8.520 8.520 7.768 0.752 RESID 82 (Q): N 116.370 116.370 117.708 -1.338 RESID 82 (Q): HA 4.100 4.100 4.241 -0.141 RESID 82 (Q): CA 57.710 57.710 56.926 0.784 RESID 82 (Q): CB 28.710 28.710 28.620 0.090 RESID 82 (Q): H 7.670 7.670 7.894 -0.224 RESID 83 (S): N 114.440 114.440 117.634 -3.194 RESID 83 (S): HA 4.300 4.300 4.167 0.133 RESID 83 (S): CA 60.130 60.130 62.353 -2.223 RESID 83 (S): CB 63.570 63.570 63.346 0.224 RESID 83 (S): H 7.810 7.810 8.660 -0.850 RESID 84 (V): N 120.750 120.750 115.958 4.792 RESID 84 (V): HA 3.970 3.970 3.822 0.148 RESID 84 (V): CA 63.430 63.430 63.813 -0.383 RESID 84 (V): CB 31.960 31.960 31.518 0.442 RESID 84 (V): H 7.790 7.790 7.568 0.222 RESID 85 (R): N 122.090 122.090 119.232 2.858 RESID 85 (R): HA 4.240 4.240 4.197 0.043 RESID 85 (R): CA 56.850 56.850 56.667 0.183 RESID 85 (R): CB 30.720 30.720 30.618 0.102 RESID 85 (R): H 8.090 8.090 7.608 0.482 RESID 86 (N): N 118.510 118.510 118.329 0.181 RESID 86 (N): HA 4.690 4.690 4.598 0.092 RESID 86 (N): CA 53.380 53.380 52.932 0.448 RESID 86 (N): CB 38.950 38.950 39.262 -0.312 RESID 86 (N): H 8.220 8.220 7.644 0.576 RESID 87 (K): N 121.600 121.600 119.185 2.415 RESID 87 (K): HA 4.310 4.310 4.489 -0.179 RESID 87 (K): CA 56.590 56.590 55.788 0.802 RESID 87 (K): CB 32.870 32.870 33.478 -0.608 RESID 87 (K): H 8.150 8.150 8.205 -0.055 RESID 88 (R): N 121.920 121.920 124.683 -2.763 RESID 88 (R): HA 4.330 4.330 4.330 -0.000 RESID 88 (R): CA 56.110 56.110 55.874 0.236 RESID 88 (R): CB 30.870 30.870 28.660 2.210 RESID 88 (R): H 8.250 8.250 8.803 -0.553 RESID 89 (K): N 123.020 123.020 120.914 2.106 RESID 89 (K): HA 4.320 4.320 4.550 -0.230 RESID 89 (K): CA 56.330 56.330 55.822 0.509 RESID 89 (K): CB 33.140 33.140 34.112 -0.972 RESID 89 (K): H 8.320 8.320 7.970 0.350 RESID 90 (R): N 122.970 122.970 120.157 2.813 RESID 90 (R): HA 4.360 4.360 4.605 -0.245 RESID 90 (R): CA 56.100 56.100 55.403 0.697 RESID 90 (R): CB 31.210 31.210 31.561 -0.351 RESID 90 (R): H 8.360 8.360 8.440 -0.080 RESID 91 (K): N 123.680 123.680 120.966 2.714 RESID 91 (K): HA 4.380 4.380 4.790 -0.410 RESID 91 (K): CA 56.620 56.620 55.444 1.177 RESID 91 (K): CB 33.070 33.070 33.904 -0.834 RESID 91 (K): H 8.450 8.450 8.652 -0.202 N HA C CA CB H RESID 25 (Y): 2.017 -0.244 ----- 1.228 1.090 0.380 RESID 26 (G): 0.004 ----- ----- -0.072 ----- -0.041 RESID 27 (Q): -0.881 0.890 ----- -0.478 2.599 0.401 RESID 28 (S): 6.518 -0.127 ----- 0.963 0.050 0.783 RESID 29 (C): 3.623 -0.261 ----- -1.186 3.941 -0.095 RESID 30 (C): 3.614 -0.236 ----- 0.178 1.043 -0.422 RESID 31 (L): 0.711 -0.003 ----- 0.070 0.657 1.262 RESID 32 (I): 1.671 -0.688 ----- 0.653 -2.215 0.684 RESID 33 (E): 2.871 -0.045 ----- -0.968 -1.513 -0.154 RESID 34 (D): 2.878 0.037 ----- -0.735 -0.586 0.528 RESID 35 (G): 23.118 ----- ----- 0.565 ----- 0.228 RESID 36 (E): -1.976 0.384 ----- -1.693 1.271 -0.139 RESID 37 (R): 2.065 -0.106 ----- 1.785 1.194 0.460 RESID 38 (C): 6.330 0.154 ----- 0.010 4.549 0.946 RESID 39 (V): -4.985 0.352 ----- -1.364 -0.111 0.183 RESID 40 (R): 5.075 0.126 ----- 1.349 -0.304 1.235 RESID 41 (P): ----- 0.076 ----- -0.282 -0.047 ----- RESID 42 (A): -1.779 -0.897 ----- 1.989 -1.429 -0.146 RESID 43 (G): 6.017 ----- ----- -1.295 ----- 0.199 RESID 44 (N): -1.466 0.047 ----- -0.571 1.253 0.177 RESID 45 (A): 1.125 0.009 ----- 0.333 -0.457 0.707 RESID 46 (S): -5.618 0.458 ----- -0.462 0.408 -0.197 RESID 47 (F): ----- -0.038 ----- 0.314 0.396 ----- RESID 48 (S): -1.098 0.172 ----- -2.210 1.620 -0.390 RESID 49 (K): -5.120 -0.167 ----- 0.067 -0.183 0.085 RESID 50 (R): 0.589 0.002 ----- 0.598 0.716 -0.106 RESID 51 (V): 2.064 0.088 ----- 0.332 0.483 -0.876 RESID 52 (Q): 1.296 -0.234 ----- 0.150 0.489 0.722 RESID 53 (K): -1.515 0.211 ----- -0.690 0.591 0.256 RESID 54 (S): 0.339 0.204 ----- -0.375 0.666 0.436 RESID 55 (I): -2.045 0.259 ----- -1.124 0.750 0.168 RESID 56 (S): -0.415 0.346 ----- -1.454 0.006 -0.290 RESID 57 (Q): 3.319 -0.081 ----- 1.425 0.139 0.841 RESID 58 (K): -0.195 -0.169 ----- 1.346 -1.104 0.091 RESID 59 (K): -2.285 0.187 ----- 0.420 -0.378 -0.008 RESID 60 (L): -1.078 0.179 ----- -0.731 0.492 0.443 RESID 61 (K): ----- 0.132 ----- -0.710 -0.381 ----- RESID 62 (L): -2.294 0.064 ----- -0.934 2.857 -0.215 RESID 63 (D): -3.371 -0.019 ----- -0.222 0.035 -0.190 RESID 64 (I): -0.774 -0.203 ----- 2.271 1.013 0.443 RESID 65 (D): -5.303 0.118 ----- -1.259 -1.196 -0.012 RESID 66 (K): 0.273 -0.351 ----- 2.240 -0.480 0.054 RESID 67 (S): -1.163 0.123 ----- -0.709 0.427 0.053 RESID 68 (V): ----- 0.314 ----- -1.024 0.416 ----- RESID 69 (R): ----- ----- ----- -1.129 ----- ----- RESID 70 (H): -0.055 0.226 ----- 0.645 2.500 -0.585 RESID 71 (L): 1.778 0.352 ----- 0.193 1.385 -0.348 RESID 72 (Y): ----- 0.313 ----- 1.135 -0.567 ----- RESID 73 (I): -0.251 1.265 ----- -0.504 -0.690 0.341 RESID 74 (C): 5.779 -0.046 ----- 0.238 3.346 1.231 RESID 75 (D): -2.159 0.177 ----- -0.581 -1.419 0.026 RESID 76 (F): 3.648 0.080 ----- 0.293 -0.910 -0.105 RESID 77 (H): 6.937 0.009 ----- 4.649 -0.549 2.552 RESID 78 (K): 2.643 -0.106 ----- 0.543 -0.353 0.577 RESID 79 (N): -0.509 -0.145 ----- 0.224 -0.729 0.138 RESID 80 (F): 0.362 0.090 ----- -0.404 0.977 0.191 RESID 81 (I): 1.238 -0.187 ----- 0.854 0.798 0.752 RESID 82 (Q): -1.338 -0.141 ----- 0.784 0.090 -0.224 RESID 83 (S): -3.194 0.133 ----- -2.223 0.224 -0.850 RESID 84 (V): 4.792 0.148 ----- -0.383 0.442 0.222 RESID 85 (R): 2.858 0.043 ----- 0.183 0.102 0.482 RESID 86 (N): 0.181 0.092 ----- 0.448 -0.312 0.576 RESID 87 (K): 2.415 -0.179 ----- 0.802 -0.608 -0.055 RESID 88 (R): -2.763 -0.000 ----- 0.236 2.210 -0.553 RESID 89 (K): 2.106 -0.230 ----- 0.509 -0.972 0.350 RESID 90 (R): 2.813 -0.245 ----- 0.697 -0.351 -0.080 RESID 91 (K): 2.714 -0.410 ----- 1.177 -0.834 -0.202 DATA CS_STAT_INFO N RMS: 4.234 ppm Count: 61 Average Difference: -1.019 +/- 4.144 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 70 Average Difference: -0.053 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 68 Average Difference: -0.094 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 64 Average Difference: -0.353 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 61 Average Difference: -0.212 +/- 0.556 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.892 -0.562 RESID 24 (S): CA 58.130 58.130 57.856 0.274 RESID 24 (S): CB 63.870 63.870 63.478 0.392 RESID 25 (Y): N 122.160 122.160 122.215 -0.055 RESID 25 (Y): HA 4.530 4.530 4.622 -0.092 RESID 25 (Y): CA 58.420 58.420 57.984 0.436 RESID 25 (Y): CB 38.570 38.570 37.659 0.911 RESID 25 (Y): H 8.310 8.310 8.244 0.066 RESID 26 (G): N 111.370 111.370 114.724 -3.354 RESID 26 (G): CA 45.330 45.330 45.992 -0.662 RESID 26 (G): H 8.300 8.300 8.904 -0.604 RESID 27 (Q): N 118.910 118.910 124.609 -5.699 RESID 27 (Q): HA 4.510 4.510 4.280 0.230 RESID 27 (Q): CA 55.240 55.240 55.208 0.032 RESID 27 (Q): CB 29.800 29.800 27.887 1.913 RESID 27 (Q): H 8.050 8.050 8.140 -0.090 RESID 28 (S): N 119.460 119.460 114.336 5.124 RESID 28 (S): HA 4.810 4.810 5.288 -0.478 RESID 28 (S): CA 57.710 57.710 56.311 1.399 RESID 28 (S): CB 65.530 65.530 65.974 -0.444 RESID 28 (S): H 8.800 8.800 7.998 0.802 RESID 29 (C): N 122.160 122.160 118.836 3.324 RESID 29 (C): HA 4.130 4.130 4.412 -0.282 RESID 29 (C): CA 60.620 60.620 61.660 -1.040 RESID 29 (C): CB 32.770 32.770 29.085 3.685 RESID 29 (C): H 8.390 8.390 8.620 -0.230 RESID 30 (C): N 122.320 122.320 120.369 1.951 RESID 30 (C): HA 4.530 4.530 4.749 -0.219 RESID 30 (C): CA 58.810 58.810 58.474 0.336 RESID 30 (C): CB 28.910 28.910 27.278 1.632 RESID 30 (C): H 8.340 8.340 8.694 -0.354 RESID 31 (L): N 122.390 122.390 121.459 0.931 RESID 31 (L): HA 4.640 4.640 4.975 -0.335 RESID 31 (L): CA 55.440 55.440 54.281 1.159 RESID 31 (L): CB 43.490 43.490 43.025 0.465 RESID 31 (L): H 8.460 8.460 7.202 1.258 RESID 32 (I): N 118.890 118.890 118.003 0.887 RESID 32 (I): HA 4.200 4.200 4.689 -0.489 RESID 32 (I): CA 60.440 60.440 60.337 0.103 RESID 32 (I): CB 39.890 39.890 41.615 -1.725 RESID 32 (I): H 8.680 8.680 7.976 0.704 RESID 33 (E): N 128.400 128.400 127.139 1.261 RESID 33 (E): HA 5.080 5.080 5.179 -0.099 RESID 33 (E): CA 54.120 54.120 54.657 -0.537 RESID 33 (E): CB 32.080 32.080 32.869 -0.789 RESID 33 (E): H 8.640 8.640 8.585 0.055 RESID 34 (D): N 130.390 130.390 127.634 2.756 RESID 34 (D): HA 4.310 4.310 4.266 0.044 RESID 34 (D): CA 55.150 55.150 55.913 -0.763 RESID 34 (D): CB 40.050 40.050 40.585 -0.535 RESID 34 (D): H 9.540 9.540 8.853 0.687 RESID 35 (G): N 126.620 126.620 104.501 22.119 RESID 35 (G): CA 45.480 45.480 44.842 0.638 RESID 35 (G): H 8.370 8.370 8.259 0.111 RESID 36 (E): N 120.860 120.860 123.458 -2.598 RESID 36 (E): HA 4.670 4.670 4.199 0.471 RESID 36 (E): CA 54.350 54.350 55.675 -1.325 RESID 36 (E): CB 31.630 31.630 30.230 1.400 RESID 36 (E): H 7.820 7.820 8.027 -0.207 RESID 37 (R): N 129.790 129.790 128.391 1.399 RESID 37 (R): HA 4.200 4.200 4.353 -0.153 RESID 37 (R): CA 56.440 56.440 55.631 0.809 RESID 37 (R): CB 29.710 29.710 29.062 0.648 RESID 37 (R): H 8.930 8.930 8.346 0.584 RESID 38 (C): N 130.950 130.950 126.654 4.296 RESID 38 (C): HA 4.450 4.450 4.310 0.140 RESID 38 (C): CA 60.560 60.560 60.596 -0.036 RESID 38 (C): CB 31.250 31.250 27.516 3.734 RESID 38 (C): H 9.050 9.050 8.171 0.879 RESID 39 (V): N 118.270 118.270 121.673 -3.403 RESID 39 (V): HA 4.710 4.710 4.479 0.231 RESID 39 (V): CA 60.340 60.340 60.282 0.058 RESID 39 (V): CB 31.290 31.290 32.039 -0.749 RESID 39 (V): H 8.060 8.060 8.130 -0.070 RESID 40 (R): N 127.360 127.360 122.420 4.940 RESID 40 (R): HA 4.430 4.430 4.295 0.135 RESID 40 (R): CA 56.150 56.150 55.205 0.945 RESID 40 (R): CB 29.210 29.210 29.362 -0.152 RESID 40 (R): H 8.950 8.950 7.728 1.222 RESID 41 (P): HA 4.430 4.430 4.545 -0.115 RESID 41 (P): CA 62.690 62.690 62.880 -0.190 RESID 41 (P): CB 32.010 32.010 32.196 -0.186 RESID 42 (A): N 124.260 124.260 125.373 -1.113 RESID 42 (A): HA 3.620 3.620 4.336 -0.716 RESID 42 (A): CA 52.930 52.930 51.306 1.624 RESID 42 (A): CB 19.130 19.130 20.115 -0.985 RESID 42 (A): H 8.410 8.410 8.191 0.219 RESID 43 (G): N 112.690 112.690 106.692 5.998 RESID 43 (G): CA 44.240 44.240 45.015 -0.775 RESID 43 (G): H 8.090 8.090 7.990 0.100 RESID 44 (N): N 116.980 116.980 121.546 -4.566 RESID 44 (N): HA 4.690 4.690 4.740 -0.050 RESID 44 (N): CA 53.420 53.420 53.578 -0.158 RESID 44 (N): CB 39.370 39.370 37.436 1.934 RESID 44 (N): H 8.720 8.720 8.711 0.009 RESID 45 (A): N 124.240 124.240 122.018 2.222 RESID 45 (A): HA 4.640 4.640 4.830 -0.190 RESID 45 (A): CA 52.240 52.240 51.581 0.659 RESID 45 (A): CB 19.540 19.540 21.996 -2.456 RESID 45 (A): H 8.770 8.770 8.037 0.733 RESID 46 (S): N 111.670 111.670 116.747 -5.077 RESID 46 (S): HA 5.300 5.300 4.964 0.336 RESID 46 (S): CA 56.580 56.580 56.802 -0.222 RESID 46 (S): CB 66.490 66.490 65.883 0.607 RESID 46 (S): H 8.060 8.060 8.231 -0.171 RESID 47 (F): HA 4.520 4.520 4.446 0.074 RESID 47 (F): CA 57.000 57.000 57.123 -0.123 RESID 47 (F): CB 38.360 38.360 37.891 0.469 RESID 48 (S): N 116.970 116.970 116.992 -0.022 RESID 48 (S): HA 4.440 4.440 4.302 0.138 RESID 48 (S): CA 56.950 56.950 58.548 -1.598 RESID 48 (S): CB 65.810 65.810 64.266 1.544 RESID 48 (S): H 7.100 7.100 7.851 -0.751 RESID 49 (K): N 120.650 120.650 122.455 -1.805 RESID 49 (K): HA 3.900 3.900 3.911 -0.011 RESID 49 (K): CA 59.570 59.570 59.580 -0.010 RESID 49 (K): CB 31.790 31.790 32.182 -0.392 RESID 49 (K): H 8.770 8.770 8.798 -0.028 RESID 50 (R): N 118.240 118.240 117.813 0.427 RESID 50 (R): HA 4.040 4.040 4.095 -0.055 RESID 50 (R): CA 59.070 59.070 58.593 0.477 RESID 50 (R): CB 30.080 30.080 29.470 0.610 RESID 50 (R): H 8.040 8.040 7.872 0.168 RESID 51 (V): N 121.680 121.680 120.664 1.016 RESID 51 (V): HA 3.590 3.590 3.531 0.059 RESID 51 (V): CA 65.940 65.940 65.656 0.284 RESID 51 (V): CB 31.620 31.620 31.061 0.559 RESID 51 (V): H 7.350 7.350 7.942 -0.592 RESID 52 (Q): N 119.680 119.680 119.108 0.572 RESID 52 (Q): HA 3.570 3.570 3.591 -0.021 RESID 52 (Q): CA 59.210 59.210 59.416 -0.206 RESID 52 (Q): CB 28.620 28.620 28.213 0.407 RESID 52 (Q): H 8.210 8.210 7.424 0.786 RESID 53 (K): N 118.080 118.080 119.239 -1.159 RESID 53 (K): HA 4.160 4.160 3.918 0.242 RESID 53 (K): CA 58.670 58.670 59.704 -1.034 RESID 53 (K): CB 32.120 32.120 31.954 0.166 RESID 53 (K): H 7.960 7.960 7.570 0.390 RESID 54 (S): N 115.450 115.450 115.082 0.368 RESID 54 (S): HA 4.370 4.370 4.137 0.233 RESID 54 (S): CA 61.330 61.330 61.323 0.007 RESID 54 (S): CB 63.690 63.690 62.810 0.880 RESID 54 (S): H 7.800 7.800 7.519 0.281 RESID 55 (I): N 117.670 117.670 121.377 -3.707 RESID 55 (I): HA 4.060 4.060 3.650 0.410 RESID 55 (I): CA 63.330 63.330 64.893 -1.563 RESID 55 (I): CB 38.980 38.980 38.018 0.962 RESID 55 (I): H 7.840 7.840 7.638 0.202 RESID 56 (S): N 115.650 115.650 115.209 0.441 RESID 56 (S): HA 4.490 4.490 4.060 0.430 RESID 56 (S): CA 60.220 60.220 61.779 -1.559 RESID 56 (S): CB 63.000 63.000 63.202 -0.202 RESID 56 (S): H 8.060 8.060 8.255 -0.195 RESID 57 (Q): N 121.830 121.830 119.982 1.848 RESID 57 (Q): HA 4.200 4.200 4.107 0.093 RESID 57 (Q): CA 58.310 58.310 58.291 0.019 RESID 57 (Q): CB 28.850 28.850 28.753 0.097 RESID 57 (Q): H 8.620 8.620 7.887 0.733 RESID 58 (K): N 116.960 116.960 116.601 0.359 RESID 58 (K): HA 4.290 4.290 4.265 0.025 RESID 58 (K): CA 56.920 56.920 56.486 0.434 RESID 58 (K): CB 32.900 32.900 32.806 0.094 RESID 58 (K): H 7.950 7.950 7.473 0.477 RESID 59 (K): N 116.960 116.960 116.554 0.406 RESID 59 (K): HA 4.120 4.120 3.993 0.127 RESID 59 (K): CA 57.090 57.090 57.117 -0.027 RESID 59 (K): CB 30.080 30.080 29.517 0.563 RESID 59 (K): H 7.950 7.950 7.787 0.163 RESID 60 (L): N 117.540 117.540 119.062 -1.522 RESID 60 (L): HA 4.480 4.480 4.354 0.126 RESID 60 (L): CA 54.500 54.500 55.148 -0.648 RESID 60 (L): CB 42.840 42.840 42.583 0.257 RESID 60 (L): H 7.930 7.930 7.512 0.418 RESID 61 (K): HA 4.390 4.390 4.308 0.082 RESID 61 (K): CA 55.540 55.540 55.912 -0.372 RESID 61 (K): CB 30.050 30.050 30.863 -0.813 RESID 62 (L): N 120.000 120.000 122.523 -2.523 RESID 62 (L): HA 5.250 5.250 4.987 0.263 RESID 62 (L): CA 53.080 53.080 54.215 -1.135 RESID 62 (L): CB 45.760 45.760 42.202 3.558 RESID 62 (L): H 7.470 7.470 7.697 -0.227 RESID 63 (D): N 121.730 121.730 124.635 -2.905 RESID 63 (D): HA 4.860 4.860 4.795 0.065 RESID 63 (D): CA 51.890 51.890 52.426 -0.536 RESID 63 (D): CB 44.910 44.910 44.518 0.392 RESID 63 (D): H 8.620 8.620 8.604 0.016 RESID 64 (I): N 118.120 118.120 118.733 -0.613 RESID 64 (I): HA 4.210 4.210 4.424 -0.214 RESID 64 (I): CA 60.430 60.430 58.161 2.269 RESID 64 (I): CB 40.420 40.420 40.059 0.361 RESID 64 (I): H 8.650 8.650 8.155 0.495 RESID 65 (D): N 124.550 124.550 127.894 -3.344 RESID 65 (D): HA 4.570 4.570 4.564 0.006 RESID 65 (D): CA 53.310 53.310 53.560 -0.250 RESID 65 (D): CB 40.440 40.440 40.722 -0.282 RESID 65 (D): H 8.630 8.630 8.766 -0.136 RESID 66 (K): N 125.970 125.970 126.590 -0.620 RESID 66 (K): HA 4.040 4.040 3.990 0.050 RESID 66 (K): CA 58.140 58.140 58.592 -0.452 RESID 66 (K): CB 31.990 31.990 32.310 -0.320 RESID 66 (K): H 8.590 8.590 8.148 0.442 RESID 67 (S): N 114.980 114.980 115.941 -0.961 RESID 67 (S): HA 4.320 4.320 4.207 0.113 RESID 67 (S): CA 60.330 60.330 61.433 -1.103 RESID 67 (S): CB 63.710 63.710 63.087 0.623 RESID 67 (S): H 8.760 8.760 8.558 0.202 RESID 68 (V): HA 4.250 4.250 3.910 0.340 RESID 68 (V): CA 62.150 62.150 61.966 0.184 RESID 68 (V): CB 31.900 31.900 31.316 0.584 RESID 69 (R): CA 56.960 56.960 57.078 -0.118 RESID 70 (H): N 116.270 116.270 113.808 2.462 RESID 70 (H): HA 4.760 4.760 4.736 0.024 RESID 70 (H): CA 55.360 55.360 53.926 1.434 RESID 70 (H): CB 33.100 33.100 32.260 0.840 RESID 70 (H): H 7.390 7.390 7.928 -0.538 RESID 71 (L): N 120.200 120.200 120.612 -0.412 RESID 71 (L): HA 5.060 5.060 4.652 0.408 RESID 71 (L): CA 54.070 54.070 54.069 0.001 RESID 71 (L): CB 42.710 42.710 41.478 1.232 RESID 71 (L): H 7.970 7.970 8.271 -0.301 RESID 72 (Y): HA 5.030 5.030 4.733 0.297 RESID 72 (Y): CA 59.990 59.990 58.546 1.444 RESID 72 (Y): CB 39.440 39.440 39.661 -0.221 RESID 73 (I): N 112.940 112.940 113.620 -0.680 RESID 73 (I): HA 6.080 6.080 4.791 1.289 RESID 73 (I): CA 58.090 58.090 58.543 -0.453 RESID 73 (I): CB 41.820 41.820 42.416 -0.596 RESID 73 (I): H 8.450 8.450 7.982 0.468 RESID 74 (C): N 124.730 124.730 119.661 5.069 RESID 74 (C): HA 5.080 5.080 5.024 0.056 RESID 74 (C): CA 57.670 57.670 57.882 -0.212 RESID 74 (C): CB 33.330 33.330 29.578 3.752 RESID 74 (C): H 9.830 9.830 8.573 1.257 RESID 75 (D): N 120.990 120.990 123.375 -2.385 RESID 75 (D): HA 4.590 4.590 4.403 0.187 RESID 75 (D): CA 57.320 57.320 58.624 -1.304 RESID 75 (D): CB 39.670 39.670 40.709 -1.039 RESID 75 (D): H 9.090 9.090 9.238 -0.148 RESID 76 (F): N 122.470 122.470 119.387 3.083 RESID 76 (F): HA 4.230 4.230 4.166 0.064 RESID 76 (F): CA 62.030 62.030 62.339 -0.309 RESID 76 (F): CB 38.190 38.190 39.235 -1.045 RESID 76 (F): H 8.330 8.330 8.307 0.023 RESID 77 (H): N 124.580 124.580 118.115 6.465 RESID 77 (H): HA 4.280 4.280 4.396 -0.116 RESID 77 (H): CA 63.880 63.880 59.678 4.202 RESID 77 (H): CB 29.600 29.600 30.158 -0.558 RESID 77 (H): H 10.300 10.300 7.812 2.488 RESID 78 (K): N 122.930 122.930 120.063 2.867 RESID 78 (K): HA 3.860 3.860 3.954 -0.094 RESID 78 (K): CA 60.550 60.550 59.785 0.765 RESID 78 (K): CB 32.040 32.040 32.419 -0.379 RESID 78 (K): H 8.960 8.960 8.558 0.402 RESID 79 (N): N 116.670 116.670 117.807 -1.137 RESID 79 (N): HA 4.420 4.420 4.494 -0.074 RESID 79 (N): CA 56.030 56.030 55.812 0.218 RESID 79 (N): CB 38.100 38.100 38.379 -0.279 RESID 79 (N): H 8.230 8.230 7.887 0.343 RESID 80 (F): N 122.600 122.600 122.030 0.570 RESID 80 (F): HA 4.180 4.180 4.126 0.054 RESID 80 (F): CA 60.700 60.700 61.497 -0.797 RESID 80 (F): CB 39.840 39.840 39.026 0.814 RESID 80 (F): H 8.200 8.200 8.139 0.061 RESID 81 (I): N 118.240 118.240 117.663 0.577 RESID 81 (I): HA 3.320 3.320 3.429 -0.109 RESID 81 (I): CA 65.160 65.160 65.035 0.125 RESID 81 (I): CB 38.440 38.440 37.579 0.861 RESID 81 (I): H 8.520 8.520 8.135 0.385 RESID 82 (Q): N 116.370 116.370 118.943 -2.573 RESID 82 (Q): HA 4.100 4.100 4.091 0.009 RESID 82 (Q): CA 57.710 57.710 57.689 0.021 RESID 82 (Q): CB 28.710 28.710 28.002 0.708 RESID 82 (Q): H 7.670 7.670 7.850 -0.180 RESID 83 (S): N 114.440 114.440 117.190 -2.750 RESID 83 (S): HA 4.300 4.300 4.101 0.199 RESID 83 (S): CA 60.130 60.130 61.582 -1.452 RESID 83 (S): CB 63.570 63.570 63.097 0.473 RESID 83 (S): H 7.810 7.810 8.469 -0.659 RESID 84 (V): N 120.750 120.750 117.559 3.191 RESID 84 (V): HA 3.970 3.970 3.805 0.165 RESID 84 (V): CA 63.430 63.430 63.861 -0.430 RESID 84 (V): CB 31.960 31.960 31.000 0.960 RESID 84 (V): H 7.790 7.790 7.835 -0.045 RESID 85 (R): N 122.090 122.090 118.667 3.423 RESID 85 (R): HA 4.240 4.240 4.129 0.111 RESID 85 (R): CA 56.850 56.850 56.776 0.074 RESID 85 (R): CB 30.720 30.720 30.433 0.287 RESID 85 (R): H 8.090 8.090 7.629 0.461 RESID 86 (N): N 118.510 118.510 117.550 0.960 RESID 86 (N): HA 4.690 4.690 4.764 -0.074 RESID 86 (N): CA 53.380 53.380 52.973 0.407 RESID 86 (N): CB 38.950 38.950 39.042 -0.092 RESID 86 (N): H 8.220 8.220 7.585 0.635 RESID 87 (K): N 121.600 121.600 120.909 0.691 RESID 87 (K): HA 4.310 4.310 4.243 0.067 RESID 87 (K): CA 56.590 56.590 55.934 0.656 RESID 87 (K): CB 32.870 32.870 30.129 2.741 RESID 87 (K): H 8.150 8.150 8.641 -0.491 RESID 88 (R): N 121.920 121.920 121.269 0.651 RESID 88 (R): HA 4.330 4.330 4.238 0.092 RESID 88 (R): CA 56.110 56.110 56.038 0.072 RESID 88 (R): CB 30.870 30.870 31.137 -0.267 RESID 88 (R): H 8.250 8.250 7.650 0.600 RESID 89 (K): N 123.020 123.020 126.609 -3.589 RESID 89 (K): HA 4.320 4.320 4.224 0.096 RESID 89 (K): CA 56.330 56.330 57.079 -0.749 RESID 89 (K): CB 33.140 33.140 31.919 1.221 RESID 89 (K): H 8.320 8.320 8.656 -0.336 RESID 90 (R): N 122.970 122.970 119.050 3.920 RESID 90 (R): HA 4.360 4.360 4.529 -0.169 RESID 90 (R): CA 56.100 56.100 55.563 0.536 RESID 90 (R): CB 31.210 31.210 32.141 -0.931 RESID 90 (R): H 8.360 8.360 7.717 0.643 RESID 91 (K): N 123.680 123.680 120.737 2.943 RESID 91 (K): HA 4.380 4.380 4.534 -0.154 RESID 91 (K): CA 56.620 56.620 55.652 0.968 RESID 91 (K): CB 33.070 33.070 33.519 -0.449 RESID 91 (K): H 8.450 8.450 8.510 -0.060 N HA C CA CB H RESID 25 (Y): -0.055 -0.092 ----- 0.436 0.911 0.066 RESID 26 (G): -3.354 ----- ----- -0.662 ----- -0.604 RESID 27 (Q): -5.699 0.230 ----- 0.032 1.913 -0.090 RESID 28 (S): 5.124 -0.478 ----- 1.399 -0.444 0.802 RESID 29 (C): 3.324 -0.282 ----- -1.040 3.685 -0.230 RESID 30 (C): 1.951 -0.219 ----- 0.336 1.632 -0.354 RESID 31 (L): 0.931 -0.335 ----- 1.159 0.465 1.258 RESID 32 (I): 0.887 -0.489 ----- 0.103 -1.725 0.704 RESID 33 (E): 1.261 -0.099 ----- -0.537 -0.789 0.055 RESID 34 (D): 2.756 0.044 ----- -0.763 -0.535 0.687 RESID 35 (G): 22.119 ----- ----- 0.638 ----- 0.111 RESID 36 (E): -2.598 0.471 ----- -1.325 1.400 -0.207 RESID 37 (R): 1.399 -0.153 ----- 0.809 0.648 0.584 RESID 38 (C): 4.296 0.140 ----- -0.036 3.734 0.879 RESID 39 (V): -3.403 0.231 ----- 0.058 -0.749 -0.070 RESID 40 (R): 4.940 0.135 ----- 0.945 -0.152 1.222 RESID 41 (P): ----- -0.115 ----- -0.190 -0.186 ----- RESID 42 (A): -1.113 -0.716 ----- 1.624 -0.985 0.219 RESID 43 (G): 5.998 ----- ----- -0.775 ----- 0.100 RESID 44 (N): -4.566 -0.050 ----- -0.158 1.934 0.009 RESID 45 (A): 2.222 -0.190 ----- 0.659 -2.456 0.733 RESID 46 (S): -5.077 0.336 ----- -0.222 0.607 -0.171 RESID 47 (F): ----- 0.074 ----- -0.123 0.469 ----- RESID 48 (S): -0.022 0.138 ----- -1.598 1.544 -0.751 RESID 49 (K): -1.805 -0.011 ----- -0.010 -0.392 -0.028 RESID 50 (R): 0.427 -0.055 ----- 0.477 0.610 0.168 RESID 51 (V): 1.016 0.059 ----- 0.284 0.559 -0.592 RESID 52 (Q): 0.572 -0.021 ----- -0.206 0.407 0.786 RESID 53 (K): -1.159 0.242 ----- -1.034 0.166 0.390 RESID 54 (S): 0.368 0.233 ----- 0.007 0.880 0.281 RESID 55 (I): -3.707 0.410 ----- -1.563 0.962 0.202 RESID 56 (S): 0.441 0.430 ----- -1.559 -0.202 -0.195 RESID 57 (Q): 1.848 0.093 ----- 0.019 0.097 0.733 RESID 58 (K): 0.359 0.025 ----- 0.434 0.094 0.477 RESID 59 (K): 0.406 0.127 ----- -0.027 0.563 0.163 RESID 60 (L): -1.522 0.126 ----- -0.648 0.257 0.418 RESID 61 (K): ----- 0.082 ----- -0.372 -0.813 ----- RESID 62 (L): -2.523 0.263 ----- -1.135 3.558 -0.227 RESID 63 (D): -2.905 0.065 ----- -0.536 0.392 0.016 RESID 64 (I): -0.613 -0.214 ----- 2.269 0.361 0.495 RESID 65 (D): -3.344 0.006 ----- -0.250 -0.282 -0.136 RESID 66 (K): -0.620 0.050 ----- -0.452 -0.320 0.442 RESID 67 (S): -0.961 0.113 ----- -1.103 0.623 0.202 RESID 68 (V): ----- 0.340 ----- 0.184 0.584 ----- RESID 69 (R): ----- ----- ----- -0.118 ----- ----- RESID 70 (H): 2.462 0.024 ----- 1.434 0.840 -0.538 RESID 71 (L): -0.412 0.408 ----- 0.001 1.232 -0.301 RESID 72 (Y): ----- 0.297 ----- 1.444 -0.221 ----- RESID 73 (I): -0.680 1.289 ----- -0.453 -0.596 0.468 RESID 74 (C): 5.069 0.056 ----- -0.212 3.752 1.257 RESID 75 (D): -2.385 0.187 ----- -1.304 -1.039 -0.148 RESID 76 (F): 3.083 0.064 ----- -0.309 -1.045 0.023 RESID 77 (H): 6.465 -0.116 ----- 4.202 -0.558 2.488 RESID 78 (K): 2.867 -0.094 ----- 0.765 -0.379 0.402 RESID 79 (N): -1.137 -0.074 ----- 0.218 -0.279 0.343 RESID 80 (F): 0.570 0.054 ----- -0.797 0.814 0.061 RESID 81 (I): 0.577 -0.109 ----- 0.125 0.861 0.385 RESID 82 (Q): -2.573 0.009 ----- 0.021 0.708 -0.180 RESID 83 (S): -2.750 0.199 ----- -1.452 0.473 -0.659 RESID 84 (V): 3.191 0.165 ----- -0.430 0.960 -0.045 RESID 85 (R): 3.423 0.111 ----- 0.074 0.287 0.461 RESID 86 (N): 0.960 -0.074 ----- 0.407 -0.092 0.635 RESID 87 (K): 0.691 0.067 ----- 0.656 2.741 -0.491 RESID 88 (R): 0.651 0.092 ----- 0.072 -0.267 0.600 RESID 89 (K): -3.589 0.096 ----- -0.749 1.221 -0.336 RESID 90 (R): 3.920 -0.169 ----- 0.536 -0.931 0.643 RESID 91 (K): 2.943 -0.154 ----- 0.968 -0.449 -0.060 DATA CS_STAT_INFO N RMS: 3.978 ppm Count: 61 Average Difference: -0.671 +/- 3.953 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 70 Average Difference: -0.050 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 68 Average Difference: -0.014 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 64 Average Difference: -0.429 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 61 Average Difference: -0.222 +/- 0.555 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.607 -0.277 RESID 24 (S): CA 58.130 58.130 57.695 0.435 RESID 24 (S): CB 63.870 63.870 64.422 -0.552 RESID 25 (Y): N 122.160 122.160 124.865 -2.705 RESID 25 (Y): HA 4.530 4.530 4.254 0.276 RESID 25 (Y): CA 58.420 58.420 59.236 -0.816 RESID 25 (Y): CB 38.570 38.570 37.633 0.937 RESID 25 (Y): H 8.310 8.310 8.786 -0.476 RESID 26 (G): N 111.370 111.370 106.140 5.230 RESID 26 (G): CA 45.330 45.330 45.383 -0.053 RESID 26 (G): H 8.300 8.300 8.362 -0.062 RESID 27 (Q): N 118.910 118.910 122.048 -3.138 RESID 27 (Q): HA 4.510 4.510 4.481 0.029 RESID 27 (Q): CA 55.240 55.240 54.758 0.482 RESID 27 (Q): CB 29.800 29.800 28.352 1.448 RESID 27 (Q): H 8.050 8.050 7.770 0.280 RESID 28 (S): N 119.460 119.460 115.759 3.701 RESID 28 (S): HA 4.810 4.810 5.190 -0.380 RESID 28 (S): CA 57.710 57.710 56.628 1.082 RESID 28 (S): CB 65.530 65.530 65.819 -0.288 RESID 28 (S): H 8.800 8.800 7.951 0.849 RESID 29 (C): N 122.160 122.160 119.044 3.116 RESID 29 (C): HA 4.130 4.130 4.451 -0.321 RESID 29 (C): CA 60.620 60.620 61.235 -0.615 RESID 29 (C): CB 32.770 32.770 28.862 3.908 RESID 29 (C): H 8.390 8.390 8.658 -0.268 RESID 30 (C): N 122.320 122.320 119.738 2.582 RESID 30 (C): HA 4.530 4.530 4.766 -0.236 RESID 30 (C): CA 58.810 58.810 58.230 0.580 RESID 30 (C): CB 28.910 28.910 27.718 1.192 RESID 30 (C): H 8.340 8.340 8.671 -0.331 RESID 31 (L): N 122.390 122.390 121.685 0.705 RESID 31 (L): HA 4.640 4.640 4.746 -0.106 RESID 31 (L): CA 55.440 55.440 55.059 0.380 RESID 31 (L): CB 43.490 43.490 42.792 0.698 RESID 31 (L): H 8.460 8.460 7.193 1.267 RESID 32 (I): N 118.890 118.890 117.065 1.825 RESID 32 (I): HA 4.200 4.200 4.842 -0.642 RESID 32 (I): CA 60.440 60.440 60.076 0.364 RESID 32 (I): CB 39.890 39.890 42.264 -2.374 RESID 32 (I): H 8.680 8.680 8.047 0.633 RESID 33 (E): N 128.400 128.400 124.941 3.459 RESID 33 (E): HA 5.080 5.080 5.163 -0.083 RESID 33 (E): CA 54.120 54.120 54.836 -0.716 RESID 33 (E): CB 32.080 32.080 33.269 -1.189 RESID 33 (E): H 8.640 8.640 8.953 -0.313 RESID 34 (D): N 130.390 130.390 127.072 3.318 RESID 34 (D): HA 4.310 4.310 4.343 -0.033 RESID 34 (D): CA 55.150 55.150 56.213 -1.063 RESID 34 (D): CB 40.050 40.050 40.750 -0.700 RESID 34 (D): H 9.540 9.540 8.676 0.864 RESID 35 (G): N 126.620 126.620 104.812 21.808 RESID 35 (G): CA 45.480 45.480 44.839 0.641 RESID 35 (G): H 8.370 8.370 7.439 0.931 RESID 36 (E): N 120.860 120.860 122.400 -1.540 RESID 36 (E): HA 4.670 4.670 4.234 0.436 RESID 36 (E): CA 54.350 54.350 55.908 -1.558 RESID 36 (E): CB 31.630 31.630 30.266 1.364 RESID 36 (E): H 7.820 7.820 7.825 -0.005 RESID 37 (R): N 129.790 129.790 127.512 2.278 RESID 37 (R): HA 4.200 4.200 4.305 -0.105 RESID 37 (R): CA 56.440 56.440 54.860 1.580 RESID 37 (R): CB 29.710 29.710 29.422 0.288 RESID 37 (R): H 8.930 8.930 8.430 0.500 RESID 38 (C): N 130.950 130.950 126.315 4.635 RESID 38 (C): HA 4.450 4.450 4.392 0.058 RESID 38 (C): CA 60.560 60.560 60.616 -0.056 RESID 38 (C): CB 31.250 31.250 28.105 3.145 RESID 38 (C): H 9.050 9.050 8.343 0.707 RESID 39 (V): N 118.270 118.270 120.767 -2.497 RESID 39 (V): HA 4.710 4.710 4.468 0.242 RESID 39 (V): CA 60.340 60.340 60.678 -0.339 RESID 39 (V): CB 31.290 31.290 32.193 -0.903 RESID 39 (V): H 8.060 8.060 8.044 0.016 RESID 40 (R): N 127.360 127.360 122.869 4.491 RESID 40 (R): HA 4.430 4.430 4.310 0.120 RESID 40 (R): CA 56.150 56.150 55.045 1.105 RESID 40 (R): CB 29.210 29.210 29.456 -0.246 RESID 40 (R): H 8.950 8.950 7.734 1.216 RESID 41 (P): HA 4.430 4.430 4.542 -0.112 RESID 41 (P): CA 62.690 62.690 62.804 -0.114 RESID 41 (P): CB 32.010 32.010 32.050 -0.040 RESID 42 (A): N 124.260 124.260 126.175 -1.915 RESID 42 (A): HA 3.620 3.620 4.167 -0.547 RESID 42 (A): CA 52.930 52.930 52.303 0.627 RESID 42 (A): CB 19.130 19.130 19.620 -0.490 RESID 42 (A): H 8.410 8.410 8.277 0.133 RESID 43 (G): N 112.690 112.690 108.085 4.605 RESID 43 (G): CA 44.240 44.240 44.178 0.062 RESID 43 (G): H 8.090 8.090 8.295 -0.205 RESID 44 (N): N 116.980 116.980 120.159 -3.179 RESID 44 (N): HA 4.690 4.690 4.657 0.033 RESID 44 (N): CA 53.420 53.420 53.641 -0.221 RESID 44 (N): CB 39.370 39.370 36.610 2.760 RESID 44 (N): H 8.720 8.720 8.800 -0.080 RESID 45 (A): N 124.240 124.240 122.908 1.332 RESID 45 (A): HA 4.640 4.640 4.753 -0.113 RESID 45 (A): CA 52.240 52.240 51.441 0.799 RESID 45 (A): CB 19.540 19.540 21.845 -2.305 RESID 45 (A): H 8.770 8.770 8.138 0.632 RESID 46 (S): N 111.670 111.670 115.642 -3.972 RESID 46 (S): HA 5.300 5.300 4.923 0.377 RESID 46 (S): CA 56.580 56.580 57.265 -0.685 RESID 46 (S): CB 66.490 66.490 65.828 0.662 RESID 46 (S): H 8.060 8.060 8.295 -0.235 RESID 47 (F): HA 4.520 4.520 4.648 -0.128 RESID 47 (F): CA 57.000 57.000 56.577 0.423 RESID 47 (F): CB 38.360 38.360 38.494 -0.134 RESID 48 (S): N 116.970 116.970 116.629 0.341 RESID 48 (S): HA 4.440 4.440 4.445 -0.005 RESID 48 (S): CA 56.950 56.950 57.680 -0.730 RESID 48 (S): CB 65.810 65.810 64.384 1.426 RESID 48 (S): H 7.100 7.100 7.455 -0.355 RESID 49 (K): N 120.650 120.650 123.082 -2.432 RESID 49 (K): HA 3.900 3.900 4.097 -0.197 RESID 49 (K): CA 59.570 59.570 59.720 -0.150 RESID 49 (K): CB 31.790 31.790 31.745 0.045 RESID 49 (K): H 8.770 8.770 8.682 0.088 RESID 50 (R): N 118.240 118.240 118.750 -0.510 RESID 50 (R): HA 4.040 4.040 4.060 -0.020 RESID 50 (R): CA 59.070 59.070 58.803 0.267 RESID 50 (R): CB 30.080 30.080 29.677 0.403 RESID 50 (R): H 8.040 8.040 8.274 -0.234 RESID 51 (V): N 121.680 121.680 119.257 2.423 RESID 51 (V): HA 3.590 3.590 3.667 -0.077 RESID 51 (V): CA 65.940 65.940 65.094 0.846 RESID 51 (V): CB 31.620 31.620 30.974 0.646 RESID 51 (V): H 7.350 7.350 7.857 -0.507 RESID 52 (Q): N 119.680 119.680 119.411 0.269 RESID 52 (Q): HA 3.570 3.570 3.531 0.039 RESID 52 (Q): CA 59.210 59.210 59.473 -0.263 RESID 52 (Q): CB 28.620 28.620 28.149 0.471 RESID 52 (Q): H 8.210 8.210 7.858 0.352 RESID 53 (K): N 118.080 118.080 119.485 -1.405 RESID 53 (K): HA 4.160 4.160 3.953 0.207 RESID 53 (K): CA 58.670 58.670 59.372 -0.702 RESID 53 (K): CB 32.120 32.120 32.193 -0.073 RESID 53 (K): H 7.960 7.960 8.025 -0.065 RESID 54 (S): N 115.450 115.450 114.384 1.066 RESID 54 (S): HA 4.370 4.370 4.184 0.186 RESID 54 (S): CA 61.330 61.330 61.396 -0.066 RESID 54 (S): CB 63.690 63.690 63.138 0.552 RESID 54 (S): H 7.800 7.800 7.529 0.271 RESID 55 (I): N 117.670 117.670 119.384 -1.714 RESID 55 (I): HA 4.060 4.060 3.938 0.122 RESID 55 (I): CA 63.330 63.330 64.061 -0.731 RESID 55 (I): CB 38.980 38.980 38.487 0.493 RESID 55 (I): H 7.840 7.840 7.660 0.180 RESID 56 (S): N 115.650 115.650 117.061 -1.411 RESID 56 (S): HA 4.490 4.490 4.071 0.419 RESID 56 (S): CA 60.220 60.220 61.720 -1.500 RESID 56 (S): CB 63.000 63.000 62.997 0.003 RESID 56 (S): H 8.060 8.060 8.536 -0.476 RESID 57 (Q): N 121.830 121.830 119.494 2.336 RESID 57 (Q): HA 4.200 4.200 4.135 0.065 RESID 57 (Q): CA 58.310 58.310 57.806 0.504 RESID 57 (Q): CB 28.850 28.850 28.877 -0.027 RESID 57 (Q): H 8.620 8.620 7.959 0.661 RESID 58 (K): N 116.960 116.960 117.246 -0.286 RESID 58 (K): HA 4.290 4.290 4.393 -0.103 RESID 58 (K): CA 56.920 56.920 54.981 1.939 RESID 58 (K): CB 32.900 32.900 33.159 -0.259 RESID 58 (K): H 7.950 7.950 7.615 0.335 RESID 59 (K): N 116.960 116.960 118.949 -1.989 RESID 59 (K): HA 4.120 4.120 3.946 0.174 RESID 59 (K): CA 57.090 57.090 57.265 -0.175 RESID 59 (K): CB 30.080 30.080 30.538 -0.458 RESID 59 (K): H 7.950 7.950 7.886 0.064 RESID 60 (L): N 117.540 117.540 118.751 -1.211 RESID 60 (L): HA 4.480 4.480 4.329 0.151 RESID 60 (L): CA 54.500 54.500 55.203 -0.703 RESID 60 (L): CB 42.840 42.840 42.525 0.315 RESID 60 (L): H 7.930 7.930 7.577 0.352 RESID 61 (K): HA 4.390 4.390 4.228 0.162 RESID 61 (K): CA 55.540 55.540 56.357 -0.817 RESID 61 (K): CB 30.050 30.050 30.847 -0.797 RESID 62 (L): N 120.000 120.000 122.557 -2.557 RESID 62 (L): HA 5.250 5.250 4.821 0.429 RESID 62 (L): CA 53.080 53.080 54.471 -1.391 RESID 62 (L): CB 45.760 45.760 41.075 4.685 RESID 62 (L): H 7.470 7.470 7.554 -0.084 RESID 63 (D): N 121.730 121.730 123.580 -1.850 RESID 63 (D): HA 4.860 4.860 4.713 0.147 RESID 63 (D): CA 51.890 51.890 53.149 -1.259 RESID 63 (D): CB 44.910 44.910 43.787 1.123 RESID 63 (D): H 8.620 8.620 8.327 0.293 RESID 64 (I): N 118.120 118.120 119.316 -1.196 RESID 64 (I): HA 4.210 4.210 4.354 -0.144 RESID 64 (I): CA 60.430 60.430 58.457 1.973 RESID 64 (I): CB 40.420 40.420 39.683 0.737 RESID 64 (I): H 8.650 8.650 8.191 0.459 RESID 65 (D): N 124.550 124.550 128.326 -3.776 RESID 65 (D): HA 4.570 4.570 4.507 0.063 RESID 65 (D): CA 53.310 53.310 54.659 -1.349 RESID 65 (D): CB 40.440 40.440 42.027 -1.587 RESID 65 (D): H 8.630 8.630 8.434 0.196 RESID 66 (K): N 125.970 125.970 125.424 0.546 RESID 66 (K): HA 4.040 4.040 4.314 -0.274 RESID 66 (K): CA 58.140 58.140 57.296 0.844 RESID 66 (K): CB 31.990 31.990 32.601 -0.611 RESID 66 (K): H 8.590 8.590 8.611 -0.021 RESID 67 (S): N 114.980 114.980 116.256 -1.276 RESID 67 (S): HA 4.320 4.320 4.181 0.139 RESID 67 (S): CA 60.330 60.330 60.988 -0.658 RESID 67 (S): CB 63.710 63.710 63.237 0.473 RESID 67 (S): H 8.760 8.760 8.693 0.067 RESID 68 (V): HA 4.250 4.250 4.045 0.205 RESID 68 (V): CA 62.150 62.150 61.975 0.175 RESID 68 (V): CB 31.900 31.900 31.920 -0.020 RESID 69 (R): CA 56.960 56.960 57.705 -0.745 RESID 70 (H): N 116.270 116.270 114.101 2.169 RESID 70 (H): HA 4.760 4.760 4.702 0.058 RESID 70 (H): CA 55.360 55.360 54.281 1.079 RESID 70 (H): CB 33.100 33.100 31.113 1.987 RESID 70 (H): H 7.390 7.390 8.007 -0.617 RESID 71 (L): N 120.200 120.200 122.184 -1.984 RESID 71 (L): HA 5.060 5.060 4.611 0.449 RESID 71 (L): CA 54.070 54.070 53.827 0.243 RESID 71 (L): CB 42.710 42.710 40.720 1.990 RESID 71 (L): H 7.970 7.970 8.390 -0.420 RESID 72 (Y): HA 5.030 5.030 4.695 0.335 RESID 72 (Y): CA 59.990 59.990 57.663 2.327 RESID 72 (Y): CB 39.440 39.440 40.438 -0.998 RESID 73 (I): N 112.940 112.940 113.622 -0.682 RESID 73 (I): HA 6.080 6.080 4.826 1.254 RESID 73 (I): CA 58.090 58.090 58.555 -0.465 RESID 73 (I): CB 41.820 41.820 42.351 -0.531 RESID 73 (I): H 8.450 8.450 8.002 0.448 RESID 74 (C): N 124.730 124.730 120.207 4.523 RESID 74 (C): HA 5.080 5.080 5.057 0.023 RESID 74 (C): CA 57.670 57.670 57.847 -0.177 RESID 74 (C): CB 33.330 33.330 29.733 3.597 RESID 74 (C): H 9.830 9.830 8.745 1.085 RESID 75 (D): N 120.990 120.990 123.984 -2.994 RESID 75 (D): HA 4.590 4.590 4.394 0.196 RESID 75 (D): CA 57.320 57.320 57.867 -0.547 RESID 75 (D): CB 39.670 39.670 41.033 -1.363 RESID 75 (D): H 9.090 9.090 9.089 0.001 RESID 76 (F): N 122.470 122.470 119.302 3.168 RESID 76 (F): HA 4.230 4.230 4.096 0.134 RESID 76 (F): CA 62.030 62.030 62.079 -0.049 RESID 76 (F): CB 38.190 38.190 39.100 -0.910 RESID 76 (F): H 8.330 8.330 8.530 -0.200 RESID 77 (H): N 124.580 124.580 117.587 6.993 RESID 77 (H): HA 4.280 4.280 4.312 -0.032 RESID 77 (H): CA 63.880 63.880 59.319 4.561 RESID 77 (H): CB 29.600 29.600 30.153 -0.553 RESID 77 (H): H 10.300 10.300 7.741 2.559 RESID 78 (K): N 122.930 122.930 120.379 2.551 RESID 78 (K): HA 3.860 3.860 3.938 -0.078 RESID 78 (K): CA 60.550 60.550 60.154 0.396 RESID 78 (K): CB 32.040 32.040 32.365 -0.325 RESID 78 (K): H 8.960 8.960 8.543 0.417 RESID 79 (N): N 116.670 116.670 117.913 -1.243 RESID 79 (N): HA 4.420 4.420 4.495 -0.075 RESID 79 (N): CA 56.030 56.030 56.316 -0.286 RESID 79 (N): CB 38.100 38.100 38.377 -0.277 RESID 79 (N): H 8.230 8.230 8.370 -0.140 RESID 80 (F): N 122.600 122.600 121.675 0.925 RESID 80 (F): HA 4.180 4.180 4.114 0.066 RESID 80 (F): CA 60.700 60.700 61.227 -0.527 RESID 80 (F): CB 39.840 39.840 38.999 0.841 RESID 80 (F): H 8.200 8.200 7.845 0.355 RESID 81 (I): N 118.240 118.240 115.316 2.924 RESID 81 (I): HA 3.320 3.320 3.539 -0.219 RESID 81 (I): CA 65.160 65.160 63.721 1.439 RESID 81 (I): CB 38.440 38.440 37.648 0.792 RESID 81 (I): H 8.520 8.520 7.977 0.543 RESID 82 (Q): N 116.370 116.370 117.716 -1.346 RESID 82 (Q): HA 4.100 4.100 4.056 0.044 RESID 82 (Q): CA 57.710 57.710 58.041 -0.331 RESID 82 (Q): CB 28.710 28.710 29.067 -0.357 RESID 82 (Q): H 7.670 7.670 7.508 0.162 RESID 83 (S): N 114.440 114.440 117.360 -2.920 RESID 83 (S): HA 4.300 4.300 4.166 0.134 RESID 83 (S): CA 60.130 60.130 61.564 -1.434 RESID 83 (S): CB 63.570 63.570 63.091 0.479 RESID 83 (S): H 7.810 7.810 8.641 -0.831 RESID 84 (V): N 120.750 120.750 118.167 2.583 RESID 84 (V): HA 3.970 3.970 3.700 0.270 RESID 84 (V): CA 63.430 63.430 64.778 -1.348 RESID 84 (V): CB 31.960 31.960 31.233 0.727 RESID 84 (V): H 7.790 7.790 7.354 0.436 RESID 85 (R): N 122.090 122.090 118.721 3.369 RESID 85 (R): HA 4.240 4.240 4.137 0.103 RESID 85 (R): CA 56.850 56.850 56.629 0.221 RESID 85 (R): CB 30.720 30.720 29.937 0.783 RESID 85 (R): H 8.090 8.090 7.610 0.480 RESID 86 (N): N 118.510 118.510 115.185 3.325 RESID 86 (N): HA 4.690 4.690 4.360 0.330 RESID 86 (N): CA 53.380 53.380 54.676 -1.296 RESID 86 (N): CB 38.950 38.950 37.393 1.557 RESID 86 (N): H 8.220 8.220 8.538 -0.318 RESID 87 (K): N 121.600 121.600 118.447 3.153 RESID 87 (K): HA 4.310 4.310 4.353 -0.043 RESID 87 (K): CA 56.590 56.590 57.070 -0.480 RESID 87 (K): CB 32.870 32.870 33.422 -0.552 RESID 87 (K): H 8.150 8.150 8.291 -0.141 RESID 88 (R): N 121.920 121.920 119.067 2.853 RESID 88 (R): HA 4.330 4.330 4.549 -0.219 RESID 88 (R): CA 56.110 56.110 56.028 0.083 RESID 88 (R): CB 30.870 30.870 29.476 1.394 RESID 88 (R): H 8.250 8.250 8.198 0.052 RESID 89 (K): N 123.020 123.020 121.165 1.855 RESID 89 (K): HA 4.320 4.320 4.513 -0.193 RESID 89 (K): CA 56.330 56.330 55.212 1.118 RESID 89 (K): CB 33.140 33.140 33.890 -0.750 RESID 89 (K): H 8.320 8.320 8.027 0.293 RESID 90 (R): N 122.970 122.970 123.907 -0.937 RESID 90 (R): HA 4.360 4.360 4.231 0.129 RESID 90 (R): CA 56.100 56.100 56.571 -0.471 RESID 90 (R): CB 31.210 31.210 30.598 0.612 RESID 90 (R): H 8.360 8.360 8.508 -0.148 RESID 91 (K): N 123.680 123.680 123.187 0.493 RESID 91 (K): HA 4.380 4.380 4.327 0.053 RESID 91 (K): CA 56.620 56.620 56.086 0.534 RESID 91 (K): CB 33.070 33.070 33.054 0.016 RESID 91 (K): H 8.450 8.450 8.228 0.222 N HA C CA CB H RESID 25 (Y): -2.705 0.276 ----- -0.816 0.937 -0.476 RESID 26 (G): 5.230 ----- ----- -0.053 ----- -0.062 RESID 27 (Q): -3.138 0.029 ----- 0.482 1.448 0.280 RESID 28 (S): 3.701 -0.380 ----- 1.082 -0.288 0.849 RESID 29 (C): 3.116 -0.321 ----- -0.615 3.908 -0.268 RESID 30 (C): 2.582 -0.236 ----- 0.580 1.192 -0.331 RESID 31 (L): 0.705 -0.106 ----- 0.380 0.698 1.267 RESID 32 (I): 1.825 -0.642 ----- 0.364 -2.374 0.633 RESID 33 (E): 3.459 -0.083 ----- -0.716 -1.189 -0.313 RESID 34 (D): 3.318 -0.033 ----- -1.063 -0.700 0.864 RESID 35 (G): 21.808 ----- ----- 0.641 ----- 0.931 RESID 36 (E): -1.540 0.436 ----- -1.558 1.364 -0.005 RESID 37 (R): 2.278 -0.105 ----- 1.580 0.288 0.500 RESID 38 (C): 4.635 0.058 ----- -0.056 3.145 0.707 RESID 39 (V): -2.497 0.242 ----- -0.339 -0.903 0.016 RESID 40 (R): 4.491 0.120 ----- 1.105 -0.246 1.216 RESID 41 (P): ----- -0.112 ----- -0.114 -0.040 ----- RESID 42 (A): -1.915 -0.547 ----- 0.627 -0.490 0.133 RESID 43 (G): 4.605 ----- ----- 0.062 ----- -0.205 RESID 44 (N): -3.179 0.033 ----- -0.221 2.760 -0.080 RESID 45 (A): 1.332 -0.113 ----- 0.799 -2.305 0.632 RESID 46 (S): -3.972 0.377 ----- -0.685 0.662 -0.235 RESID 47 (F): ----- -0.128 ----- 0.423 -0.134 ----- RESID 48 (S): 0.341 -0.005 ----- -0.730 1.426 -0.355 RESID 49 (K): -2.432 -0.197 ----- -0.150 0.045 0.088 RESID 50 (R): -0.510 -0.020 ----- 0.267 0.403 -0.234 RESID 51 (V): 2.423 -0.077 ----- 0.846 0.646 -0.507 RESID 52 (Q): 0.269 0.039 ----- -0.263 0.471 0.352 RESID 53 (K): -1.405 0.207 ----- -0.702 -0.073 -0.065 RESID 54 (S): 1.066 0.186 ----- -0.066 0.552 0.271 RESID 55 (I): -1.714 0.122 ----- -0.731 0.493 0.180 RESID 56 (S): -1.411 0.419 ----- -1.500 0.003 -0.476 RESID 57 (Q): 2.336 0.065 ----- 0.504 -0.027 0.661 RESID 58 (K): -0.286 -0.103 ----- 1.939 -0.259 0.335 RESID 59 (K): -1.989 0.174 ----- -0.175 -0.458 0.064 RESID 60 (L): -1.211 0.151 ----- -0.703 0.315 0.352 RESID 61 (K): ----- 0.162 ----- -0.817 -0.797 ----- RESID 62 (L): -2.557 0.429 ----- -1.391 4.685 -0.084 RESID 63 (D): -1.850 0.147 ----- -1.259 1.123 0.293 RESID 64 (I): -1.196 -0.144 ----- 1.973 0.737 0.459 RESID 65 (D): -3.776 0.063 ----- -1.349 -1.587 0.196 RESID 66 (K): 0.546 -0.274 ----- 0.844 -0.611 -0.021 RESID 67 (S): -1.276 0.139 ----- -0.658 0.473 0.067 RESID 68 (V): ----- 0.205 ----- 0.175 -0.020 ----- RESID 69 (R): ----- ----- ----- -0.745 ----- ----- RESID 70 (H): 2.169 0.058 ----- 1.079 1.987 -0.617 RESID 71 (L): -1.984 0.449 ----- 0.243 1.990 -0.420 RESID 72 (Y): ----- 0.335 ----- 2.327 -0.998 ----- RESID 73 (I): -0.682 1.254 ----- -0.465 -0.531 0.448 RESID 74 (C): 4.523 0.023 ----- -0.177 3.597 1.085 RESID 75 (D): -2.994 0.196 ----- -0.547 -1.363 0.001 RESID 76 (F): 3.168 0.134 ----- -0.049 -0.910 -0.200 RESID 77 (H): 6.993 -0.032 ----- 4.561 -0.553 2.559 RESID 78 (K): 2.551 -0.078 ----- 0.396 -0.325 0.417 RESID 79 (N): -1.243 -0.075 ----- -0.286 -0.277 -0.140 RESID 80 (F): 0.925 0.066 ----- -0.527 0.841 0.355 RESID 81 (I): 2.924 -0.219 ----- 1.439 0.792 0.543 RESID 82 (Q): -1.346 0.044 ----- -0.331 -0.357 0.162 RESID 83 (S): -2.920 0.134 ----- -1.434 0.479 -0.831 RESID 84 (V): 2.583 0.270 ----- -1.348 0.727 0.436 RESID 85 (R): 3.369 0.103 ----- 0.221 0.783 0.480 RESID 86 (N): 3.325 0.330 ----- -1.296 1.557 -0.318 RESID 87 (K): 3.153 -0.043 ----- -0.480 -0.552 -0.141 RESID 88 (R): 2.853 -0.219 ----- 0.083 1.394 0.052 RESID 89 (K): 1.855 -0.193 ----- 1.118 -0.750 0.293 RESID 90 (R): -0.937 0.129 ----- -0.471 0.612 -0.148 RESID 91 (K): 0.493 0.053 ----- 0.534 0.016 0.222 DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 61 Average Difference: -0.955 +/- 3.797 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 70 Average Difference: -0.046 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 68 Average Difference: -0.033 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 64 Average Difference: -0.357 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 61 Average Difference: -0.195 +/- 0.546 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (S): HA 4.330 4.330 4.341 -0.011 RESID 24 (S): CA 58.130 58.130 58.472 -0.342 RESID 24 (S): CB 63.870 63.870 62.767 1.103 RESID 25 (Y): N 122.160 122.160 122.199 -0.039 RESID 25 (Y): HA 4.530 4.530 4.481 0.049 RESID 25 (Y): CA 58.420 58.420 58.422 -0.002 RESID 25 (Y): CB 38.570 38.570 39.064 -0.494 RESID 25 (Y): H 8.310 8.310 7.891 0.419 RESID 26 (G): N 111.370 111.370 110.974 0.396 RESID 26 (G): CA 45.330 45.330 44.832 0.498 RESID 26 (G): H 8.300 8.300 8.402 -0.102 RESID 27 (Q): N 118.910 118.910 118.998 -0.088 RESID 27 (Q): HA 4.510 4.510 4.769 -0.259 RESID 27 (Q): CA 55.240 55.240 54.892 0.348 RESID 27 (Q): CB 29.800 29.800 32.074 -2.274 RESID 27 (Q): H 8.050 8.050 8.391 -0.341 RESID 28 (S): N 119.460 119.460 114.635 4.825 RESID 28 (S): HA 4.810 4.810 5.221 -0.411 RESID 28 (S): CA 57.710 57.710 56.995 0.715 RESID 28 (S): CB 65.530 65.530 65.708 -0.178 RESID 28 (S): H 8.800 8.800 8.565 0.235 RESID 29 (C): N 122.160 122.160 119.348 2.812 RESID 29 (C): HA 4.130 4.130 4.431 -0.301 RESID 29 (C): CA 60.620 60.620 61.077 -0.457 RESID 29 (C): CB 32.770 32.770 29.127 3.643 RESID 29 (C): H 8.390 8.390 8.570 -0.180 RESID 30 (C): N 122.320 122.320 122.034 0.286 RESID 30 (C): HA 4.530 4.530 4.768 -0.238 RESID 30 (C): CA 58.810 58.810 57.873 0.937 RESID 30 (C): CB 28.910 28.910 27.723 1.187 RESID 30 (C): H 8.340 8.340 8.531 -0.191 RESID 31 (L): N 122.390 122.390 121.603 0.787 RESID 31 (L): HA 4.640 4.640 4.902 -0.262 RESID 31 (L): CA 55.440 55.440 54.738 0.702 RESID 31 (L): CB 43.490 43.490 42.932 0.558 RESID 31 (L): H 8.460 8.460 7.165 1.295 RESID 32 (I): N 118.890 118.890 118.806 0.084 RESID 32 (I): HA 4.200 4.200 4.856 -0.656 RESID 32 (I): CA 60.440 60.440 59.945 0.495 RESID 32 (I): CB 39.890 39.890 41.871 -1.981 RESID 32 (I): H 8.680 8.680 8.095 0.585 RESID 33 (E): N 128.400 128.400 125.900 2.500 RESID 33 (E): HA 5.080 5.080 5.158 -0.078 RESID 33 (E): CA 54.120 54.120 54.831 -0.711 RESID 33 (E): CB 32.080 32.080 33.438 -1.358 RESID 33 (E): H 8.640 8.640 8.732 -0.092 RESID 34 (D): N 130.390 130.390 126.965 3.425 RESID 34 (D): HA 4.310 4.310 4.342 -0.032 RESID 34 (D): CA 55.150 55.150 55.744 -0.594 RESID 34 (D): CB 40.050 40.050 40.597 -0.547 RESID 34 (D): H 9.540 9.540 9.001 0.539 RESID 35 (G): N 126.620 126.620 103.556 23.064 RESID 35 (G): CA 45.480 45.480 44.783 0.697 RESID 35 (G): H 8.370 8.370 8.419 -0.049 RESID 36 (E): N 120.860 120.860 122.217 -1.357 RESID 36 (E): HA 4.670 4.670 4.307 0.363 RESID 36 (E): CA 54.350 54.350 55.593 -1.243 RESID 36 (E): CB 31.630 31.630 30.385 1.245 RESID 36 (E): H 7.820 7.820 7.928 -0.108 RESID 37 (R): N 129.790 129.790 127.653 2.137 RESID 37 (R): HA 4.200 4.200 4.412 -0.212 RESID 37 (R): CA 56.440 56.440 54.705 1.736 RESID 37 (R): CB 29.710 29.710 29.329 0.381 RESID 37 (R): H 8.930 8.930 8.500 0.430 RESID 38 (C): N 130.950 130.950 127.101 3.849 RESID 38 (C): HA 4.450 4.450 4.364 0.086 RESID 38 (C): CA 60.560 60.560 60.496 0.064 RESID 38 (C): CB 31.250 31.250 28.053 3.197 RESID 38 (C): H 9.050 9.050 8.240 0.810 RESID 39 (V): N 118.270 118.270 120.527 -2.257 RESID 39 (V): HA 4.710 4.710 4.481 0.229 RESID 39 (V): CA 60.340 60.340 60.544 -0.204 RESID 39 (V): CB 31.290 31.290 32.146 -0.856 RESID 39 (V): H 8.060 8.060 8.044 0.016 RESID 40 (R): N 127.360 127.360 123.088 4.272 RESID 40 (R): HA 4.430 4.430 4.372 0.058 RESID 40 (R): CA 56.150 56.150 54.767 1.383 RESID 40 (R): CB 29.210 29.210 29.643 -0.433 RESID 40 (R): H 8.950 8.950 7.831 1.119 RESID 41 (P): HA 4.430 4.430 4.564 -0.134 RESID 41 (P): CA 62.690 62.690 62.711 -0.021 RESID 41 (P): CB 32.010 32.010 32.103 -0.093 RESID 42 (A): N 124.260 124.260 126.728 -2.468 RESID 42 (A): HA 3.620 3.620 4.673 -1.053 RESID 42 (A): CA 52.930 52.930 51.248 1.682 RESID 42 (A): CB 19.130 19.130 19.132 -0.002 RESID 42 (A): H 8.410 8.410 7.889 0.521 RESID 43 (G): N 112.690 112.690 110.058 2.632 RESID 43 (G): CA 44.240 44.240 44.325 -0.085 RESID 43 (G): H 8.090 8.090 7.829 0.261 RESID 44 (N): N 116.980 116.980 122.939 -5.959 RESID 44 (N): HA 4.690 4.690 4.344 0.346 RESID 44 (N): CA 53.420 53.420 53.936 -0.516 RESID 44 (N): CB 39.370 39.370 38.204 1.166 RESID 44 (N): H 8.720 8.720 8.966 -0.246 RESID 45 (A): N 124.240 124.240 119.531 4.709 RESID 45 (A): HA 4.640 4.640 4.626 0.014 RESID 45 (A): CA 52.240 52.240 51.763 0.477 RESID 45 (A): CB 19.540 19.540 22.047 -2.507 RESID 45 (A): H 8.770 8.770 8.143 0.627 RESID 46 (S): N 111.670 111.670 116.578 -4.908 RESID 46 (S): HA 5.300 5.300 4.987 0.313 RESID 46 (S): CA 56.580 56.580 57.576 -0.996 RESID 46 (S): CB 66.490 66.490 65.859 0.631 RESID 46 (S): H 8.060 8.060 8.295 -0.235 RESID 47 (F): HA 4.520 4.520 4.610 -0.090 RESID 47 (F): CA 57.000 57.000 56.837 0.163 RESID 47 (F): CB 38.360 38.360 39.105 -0.745 RESID 48 (S): N 116.970 116.970 120.502 -3.532 RESID 48 (S): HA 4.440 4.440 4.466 -0.026 RESID 48 (S): CA 56.950 56.950 57.850 -0.900 RESID 48 (S): CB 65.810 65.810 64.798 1.012 RESID 48 (S): H 7.100 7.100 7.724 -0.624 RESID 49 (K): N 120.650 120.650 123.078 -2.428 RESID 49 (K): HA 3.900 3.900 3.963 -0.063 RESID 49 (K): CA 59.570 59.570 58.679 0.891 RESID 49 (K): CB 31.790 31.790 31.599 0.191 RESID 49 (K): H 8.770 8.770 8.808 -0.038 RESID 50 (R): N 118.240 118.240 119.252 -1.012 RESID 50 (R): HA 4.040 4.040 4.072 -0.032 RESID 50 (R): CA 59.070 59.070 58.103 0.967 RESID 50 (R): CB 30.080 30.080 29.795 0.285 RESID 50 (R): H 8.040 8.040 7.403 0.637 RESID 51 (V): N 121.680 121.680 119.452 2.228 RESID 51 (V): HA 3.590 3.590 3.428 0.162 RESID 51 (V): CA 65.940 65.940 66.334 -0.394 RESID 51 (V): CB 31.620 31.620 31.241 0.379 RESID 51 (V): H 7.350 7.350 7.880 -0.530 RESID 52 (Q): N 119.680 119.680 117.754 1.926 RESID 52 (Q): HA 3.570 3.570 3.770 -0.200 RESID 52 (Q): CA 59.210 59.210 59.142 0.068 RESID 52 (Q): CB 28.620 28.620 28.142 0.478 RESID 52 (Q): H 8.210 8.210 7.818 0.392 RESID 53 (K): N 118.080 118.080 119.202 -1.122 RESID 53 (K): HA 4.160 4.160 4.053 0.107 RESID 53 (K): CA 58.670 58.670 58.706 -0.036 RESID 53 (K): CB 32.120 32.120 31.957 0.163 RESID 53 (K): H 7.960 7.960 7.607 0.353 RESID 54 (S): N 115.450 115.450 115.479 -0.029 RESID 54 (S): HA 4.370 4.370 4.189 0.181 RESID 54 (S): CA 61.330 61.330 61.362 -0.032 RESID 54 (S): CB 63.690 63.690 63.020 0.669 RESID 54 (S): H 7.800 7.800 7.646 0.154 RESID 55 (I): N 117.670 117.670 120.589 -2.919 RESID 55 (I): HA 4.060 4.060 3.671 0.389 RESID 55 (I): CA 63.330 63.330 64.631 -1.301 RESID 55 (I): CB 38.980 38.980 38.096 0.884 RESID 55 (I): H 7.840 7.840 7.499 0.341 RESID 56 (S): N 115.650 115.650 115.764 -0.114 RESID 56 (S): HA 4.490 4.490 4.079 0.411 RESID 56 (S): CA 60.220 60.220 61.636 -1.416 RESID 56 (S): CB 63.000 63.000 63.234 -0.234 RESID 56 (S): H 8.060 8.060 8.461 -0.401 RESID 57 (Q): N 121.830 121.830 118.744 3.086 RESID 57 (Q): HA 4.200 4.200 4.232 -0.032 RESID 57 (Q): CA 58.310 58.310 57.135 1.175 RESID 57 (Q): CB 28.850 28.850 28.508 0.342 RESID 57 (Q): H 8.620 8.620 7.748 0.872 RESID 58 (K): N 116.960 116.960 117.421 -0.461 RESID 58 (K): HA 4.290 4.290 4.422 -0.132 RESID 58 (K): CA 56.920 56.920 55.321 1.599 RESID 58 (K): CB 32.900 32.900 33.921 -1.021 RESID 58 (K): H 7.950 7.950 7.724 0.226 RESID 59 (K): N 116.960 116.960 119.331 -2.371 RESID 59 (K): HA 4.120 4.120 3.937 0.183 RESID 59 (K): CA 57.090 57.090 56.726 0.364 RESID 59 (K): CB 30.080 30.080 30.483 -0.403 RESID 59 (K): H 7.950 7.950 8.153 -0.203 RESID 60 (L): N 117.540 117.540 118.291 -0.751 RESID 60 (L): HA 4.480 4.480 4.312 0.168 RESID 60 (L): CA 54.500 54.500 55.476 -0.976 RESID 60 (L): CB 42.840 42.840 42.435 0.405 RESID 60 (L): H 7.930 7.930 7.491 0.439 RESID 61 (K): HA 4.390 4.390 4.266 0.124 RESID 61 (K): CA 55.540 55.540 56.209 -0.669 RESID 61 (K): CB 30.050 30.050 30.659 -0.609 RESID 62 (L): N 120.000 120.000 121.372 -1.372 RESID 62 (L): HA 5.250 5.250 4.980 0.270 RESID 62 (L): CA 53.080 53.080 54.157 -1.077 RESID 62 (L): CB 45.760 45.760 42.557 3.203 RESID 62 (L): H 7.470 7.470 7.519 -0.049 RESID 63 (D): N 121.730 121.730 124.980 -3.250 RESID 63 (D): HA 4.860 4.860 4.826 0.034 RESID 63 (D): CA 51.890 51.890 52.230 -0.340 RESID 63 (D): CB 44.910 44.910 44.368 0.542 RESID 63 (D): H 8.620 8.620 8.517 0.103 RESID 64 (I): N 118.120 118.120 120.513 -2.393 RESID 64 (I): HA 4.210 4.210 4.340 -0.130 RESID 64 (I): CA 60.430 60.430 58.669 1.761 RESID 64 (I): CB 40.420 40.420 38.798 1.622 RESID 64 (I): H 8.650 8.650 8.222 0.428 RESID 65 (D): N 124.550 124.550 128.755 -4.205 RESID 65 (D): HA 4.570 4.570 4.429 0.141 RESID 65 (D): CA 53.310 53.310 54.765 -1.455 RESID 65 (D): CB 40.440 40.440 41.496 -1.056 RESID 65 (D): H 8.630 8.630 8.150 0.480 RESID 66 (K): N 125.970 125.970 125.753 0.217 RESID 66 (K): HA 4.040 4.040 4.255 -0.215 RESID 66 (K): CA 58.140 58.140 57.533 0.607 RESID 66 (K): CB 31.990 31.990 32.621 -0.631 RESID 66 (K): H 8.590 8.590 8.505 0.085 RESID 67 (S): N 114.980 114.980 117.355 -2.375 RESID 67 (S): HA 4.320 4.320 4.201 0.119 RESID 67 (S): CA 60.330 60.330 61.495 -1.165 RESID 67 (S): CB 63.710 63.710 63.271 0.439 RESID 67 (S): H 8.760 8.760 8.708 0.052 RESID 68 (V): HA 4.250 4.250 3.907 0.343 RESID 68 (V): CA 62.150 62.150 62.691 -0.541 RESID 68 (V): CB 31.900 31.900 31.795 0.105 RESID 69 (R): CA 56.960 56.960 57.517 -0.557 RESID 70 (H): N 116.270 116.270 114.957 1.313 RESID 70 (H): HA 4.760 4.760 4.795 -0.035 RESID 70 (H): CA 55.360 55.360 54.352 1.008 RESID 70 (H): CB 33.100 33.100 31.665 1.435 RESID 70 (H): H 7.390 7.390 8.102 -0.712 RESID 71 (L): N 120.200 120.200 122.084 -1.884 RESID 71 (L): HA 5.060 5.060 4.596 0.464 RESID 71 (L): CA 54.070 54.070 53.246 0.824 RESID 71 (L): CB 42.710 42.710 41.617 1.093 RESID 71 (L): H 7.970 7.970 8.426 -0.456 RESID 72 (Y): HA 5.030 5.030 4.640 0.390 RESID 72 (Y): CA 59.990 59.990 57.770 2.220 RESID 72 (Y): CB 39.440 39.440 40.230 -0.790 RESID 73 (I): N 112.940 112.940 113.603 -0.663 RESID 73 (I): HA 6.080 6.080 4.802 1.278 RESID 73 (I): CA 58.090 58.090 58.537 -0.447 RESID 73 (I): CB 41.820 41.820 42.312 -0.492 RESID 73 (I): H 8.450 8.450 8.070 0.380 RESID 74 (C): N 124.730 124.730 119.365 5.365 RESID 74 (C): HA 5.080 5.080 5.097 -0.017 RESID 74 (C): CA 57.670 57.670 57.484 0.186 RESID 74 (C): CB 33.330 33.330 30.368 2.962 RESID 74 (C): H 9.830 9.830 8.634 1.196 RESID 75 (D): N 120.990 120.990 123.169 -2.179 RESID 75 (D): HA 4.590 4.590 4.353 0.237 RESID 75 (D): CA 57.320 57.320 57.305 0.015 RESID 75 (D): CB 39.670 39.670 40.427 -0.757 RESID 75 (D): H 9.090 9.090 8.734 0.356 RESID 76 (F): N 122.470 122.470 122.152 0.318 RESID 76 (F): HA 4.230 4.230 4.186 0.044 RESID 76 (F): CA 62.030 62.030 61.830 0.200 RESID 76 (F): CB 38.190 38.190 39.187 -0.997 RESID 76 (F): H 8.330 8.330 8.136 0.194 RESID 77 (H): N 124.580 124.580 118.105 6.475 RESID 77 (H): HA 4.280 4.280 4.346 -0.066 RESID 77 (H): CA 63.880 63.880 59.727 4.153 RESID 77 (H): CB 29.600 29.600 30.096 -0.496 RESID 77 (H): H 10.300 10.300 7.985 2.315 RESID 78 (K): N 122.930 122.930 120.015 2.915 RESID 78 (K): HA 3.860 3.860 3.971 -0.111 RESID 78 (K): CA 60.550 60.550 59.898 0.652 RESID 78 (K): CB 32.040 32.040 32.491 -0.451 RESID 78 (K): H 8.960 8.960 8.531 0.429 RESID 79 (N): N 116.670 116.670 117.401 -0.731 RESID 79 (N): HA 4.420 4.420 4.544 -0.124 RESID 79 (N): CA 56.030 56.030 55.576 0.454 RESID 79 (N): CB 38.100 38.100 38.367 -0.267 RESID 79 (N): H 8.230 8.230 7.904 0.326 RESID 80 (F): N 122.600 122.600 122.313 0.287 RESID 80 (F): HA 4.180 4.180 4.211 -0.031 RESID 80 (F): CA 60.700 60.700 61.458 -0.757 RESID 80 (F): CB 39.840 39.840 39.288 0.552 RESID 80 (F): H 8.200 8.200 8.074 0.126 RESID 81 (I): N 118.240 118.240 116.914 1.326 RESID 81 (I): HA 3.320 3.320 3.603 -0.283 RESID 81 (I): CA 65.160 65.160 64.227 0.933 RESID 81 (I): CB 38.440 38.440 37.786 0.654 RESID 81 (I): H 8.520 8.520 8.067 0.453 RESID 82 (Q): N 116.370 116.370 118.604 -2.234 RESID 82 (Q): HA 4.100 4.100 4.164 -0.064 RESID 82 (Q): CA 57.710 57.710 58.095 -0.385 RESID 82 (Q): CB 28.710 28.710 28.908 -0.198 RESID 82 (Q): H 7.670 7.670 7.864 -0.194 RESID 83 (S): N 114.440 114.440 115.813 -1.373 RESID 83 (S): HA 4.300 4.300 4.140 0.160 RESID 83 (S): CA 60.130 60.130 61.739 -1.609 RESID 83 (S): CB 63.570 63.570 62.791 0.779 RESID 83 (S): H 7.810 7.810 8.370 -0.560 RESID 84 (V): N 120.750 120.750 116.264 4.486 RESID 84 (V): HA 3.970 3.970 3.753 0.217 RESID 84 (V): CA 63.430 63.430 64.036 -0.606 RESID 84 (V): CB 31.960 31.960 31.335 0.625 RESID 84 (V): H 7.790 7.790 7.184 0.606 RESID 85 (R): N 122.090 122.090 117.704 4.386 RESID 85 (R): HA 4.240 4.240 4.160 0.080 RESID 85 (R): CA 56.850 56.850 56.895 -0.045 RESID 85 (R): CB 30.720 30.720 29.825 0.895 RESID 85 (R): H 8.090 8.090 7.753 0.337 RESID 86 (N): N 118.510 118.510 118.638 -0.128 RESID 86 (N): HA 4.690 4.690 4.622 0.068 RESID 86 (N): CA 53.380 53.380 53.231 0.149 RESID 86 (N): CB 38.950 38.950 39.134 -0.184 RESID 86 (N): H 8.220 8.220 7.632 0.588 RESID 87 (K): N 121.600 121.600 120.254 1.346 RESID 87 (K): HA 4.310 4.310 4.100 0.210 RESID 87 (K): CA 56.590 56.590 57.024 -0.434 RESID 87 (K): CB 32.870 32.870 31.545 1.325 RESID 87 (K): H 8.150 8.150 8.360 -0.210 RESID 88 (R): N 121.920 121.920 124.689 -2.769 RESID 88 (R): HA 4.330 4.330 4.170 0.160 RESID 88 (R): CA 56.110 56.110 56.538 -0.428 RESID 88 (R): CB 30.870 30.870 30.877 -0.007 RESID 88 (R): H 8.250 8.250 8.474 -0.224 RESID 89 (K): N 123.020 123.020 121.457 1.563 RESID 89 (K): HA 4.320 4.320 4.507 -0.187 RESID 89 (K): CA 56.330 56.330 55.807 0.523 RESID 89 (K): CB 33.140 33.140 32.845 0.295 RESID 89 (K): H 8.320 8.320 8.557 -0.237 RESID 90 (R): N 122.970 122.970 121.119 1.851 RESID 90 (R): HA 4.360 4.360 4.240 0.120 RESID 90 (R): CA 56.100 56.100 57.840 -1.740 RESID 90 (R): CB 31.210 31.210 30.741 0.468 RESID 90 (R): H 8.360 8.360 7.985 0.375 RESID 91 (K): N 123.680 123.680 117.117 6.563 RESID 91 (K): HA 4.380 4.380 4.466 -0.086 RESID 91 (K): CA 56.620 56.620 55.982 0.638 RESID 91 (K): CB 33.070 33.070 33.398 -0.328 RESID 91 (K): H 8.450 8.450 7.747 0.703 N HA C CA CB H RESID 25 (Y): -0.039 0.049 ----- -0.002 -0.494 0.419 RESID 26 (G): 0.396 ----- ----- 0.498 ----- -0.102 RESID 27 (Q): -0.088 -0.259 ----- 0.348 -2.274 -0.341 RESID 28 (S): 4.825 -0.411 ----- 0.715 -0.178 0.235 RESID 29 (C): 2.812 -0.301 ----- -0.457 3.643 -0.180 RESID 30 (C): 0.286 -0.238 ----- 0.937 1.187 -0.191 RESID 31 (L): 0.787 -0.262 ----- 0.702 0.558 1.295 RESID 32 (I): 0.084 -0.656 ----- 0.495 -1.981 0.585 RESID 33 (E): 2.500 -0.078 ----- -0.711 -1.358 -0.092 RESID 34 (D): 3.425 -0.032 ----- -0.594 -0.547 0.539 RESID 35 (G): 23.064 ----- ----- 0.697 ----- -0.049 RESID 36 (E): -1.357 0.363 ----- -1.243 1.245 -0.108 RESID 37 (R): 2.137 -0.212 ----- 1.736 0.381 0.430 RESID 38 (C): 3.849 0.086 ----- 0.064 3.197 0.810 RESID 39 (V): -2.257 0.229 ----- -0.204 -0.856 0.016 RESID 40 (R): 4.272 0.058 ----- 1.383 -0.433 1.119 RESID 41 (P): ----- -0.134 ----- -0.021 -0.093 ----- RESID 42 (A): -2.468 -1.053 ----- 1.682 -0.002 0.521 RESID 43 (G): 2.632 ----- ----- -0.085 ----- 0.261 RESID 44 (N): -5.959 0.346 ----- -0.516 1.166 -0.246 RESID 45 (A): 4.709 0.014 ----- 0.477 -2.507 0.627 RESID 46 (S): -4.908 0.313 ----- -0.996 0.631 -0.235 RESID 47 (F): ----- -0.090 ----- 0.163 -0.745 ----- RESID 48 (S): -3.532 -0.026 ----- -0.900 1.012 -0.624 RESID 49 (K): -2.428 -0.063 ----- 0.891 0.191 -0.038 RESID 50 (R): -1.012 -0.032 ----- 0.967 0.285 0.637 RESID 51 (V): 2.228 0.162 ----- -0.394 0.379 -0.530 RESID 52 (Q): 1.926 -0.200 ----- 0.068 0.478 0.392 RESID 53 (K): -1.122 0.107 ----- -0.036 0.163 0.353 RESID 54 (S): -0.029 0.181 ----- -0.032 0.669 0.154 RESID 55 (I): -2.919 0.389 ----- -1.301 0.884 0.341 RESID 56 (S): -0.114 0.411 ----- -1.416 -0.234 -0.401 RESID 57 (Q): 3.086 -0.032 ----- 1.175 0.342 0.872 RESID 58 (K): -0.461 -0.132 ----- 1.599 -1.021 0.226 RESID 59 (K): -2.371 0.183 ----- 0.364 -0.403 -0.203 RESID 60 (L): -0.751 0.168 ----- -0.976 0.405 0.439 RESID 61 (K): ----- 0.124 ----- -0.669 -0.609 ----- RESID 62 (L): -1.372 0.270 ----- -1.077 3.203 -0.049 RESID 63 (D): -3.250 0.034 ----- -0.340 0.542 0.103 RESID 64 (I): -2.393 -0.130 ----- 1.761 1.622 0.428 RESID 65 (D): -4.205 0.141 ----- -1.455 -1.056 0.480 RESID 66 (K): 0.217 -0.215 ----- 0.607 -0.631 0.085 RESID 67 (S): -2.375 0.119 ----- -1.165 0.439 0.052 RESID 68 (V): ----- 0.343 ----- -0.541 0.105 ----- RESID 69 (R): ----- ----- ----- -0.557 ----- ----- RESID 70 (H): 1.313 -0.035 ----- 1.008 1.435 -0.712 RESID 71 (L): -1.884 0.464 ----- 0.824 1.093 -0.456 RESID 72 (Y): ----- 0.390 ----- 2.220 -0.790 ----- RESID 73 (I): -0.663 1.278 ----- -0.447 -0.492 0.380 RESID 74 (C): 5.365 -0.017 ----- 0.186 2.962 1.196 RESID 75 (D): -2.179 0.237 ----- 0.015 -0.757 0.356 RESID 76 (F): 0.318 0.044 ----- 0.200 -0.997 0.194 RESID 77 (H): 6.475 -0.066 ----- 4.153 -0.496 2.315 RESID 78 (K): 2.915 -0.111 ----- 0.652 -0.451 0.429 RESID 79 (N): -0.731 -0.124 ----- 0.454 -0.267 0.326 RESID 80 (F): 0.287 -0.031 ----- -0.757 0.552 0.126 RESID 81 (I): 1.326 -0.283 ----- 0.933 0.654 0.453 RESID 82 (Q): -2.234 -0.064 ----- -0.385 -0.198 -0.194 RESID 83 (S): -1.373 0.160 ----- -1.609 0.779 -0.560 RESID 84 (V): 4.486 0.217 ----- -0.606 0.625 0.606 RESID 85 (R): 4.386 0.080 ----- -0.045 0.895 0.337 RESID 86 (N): -0.128 0.068 ----- 0.149 -0.184 0.588 RESID 87 (K): 1.346 0.210 ----- -0.434 1.325 -0.210 RESID 88 (R): -2.769 0.160 ----- -0.428 -0.007 -0.224 RESID 89 (K): 1.563 -0.187 ----- 0.523 0.295 -0.237 RESID 90 (R): 1.851 0.120 ----- -1.740 0.468 0.375 RESID 91 (K): 6.563 -0.086 ----- 0.638 -0.328 0.703 DATA CS_STAT_INFO N RMS: 4.076 ppm Count: 61 Average Difference: -0.722 +/- 4.045 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 70 Average Difference: -0.031 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 68 Average Difference: -0.100 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 64 Average Difference: -0.227 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 61 Average Difference: -0.227 +/- 0.516 ppm