For BMRB entry 25556: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.733 -0.013 RESID 67 (N): C 174.900 174.900 175.639 -0.739 RESID 67 (N): CA 53.300 53.300 53.132 0.168 RESID 67 (N): CB 39.010 39.010 38.372 0.638 RESID 68 (A): HA 4.260 4.260 4.119 0.141 RESID 68 (A): C 178.060 178.060 177.370 0.690 RESID 68 (A): CA 52.930 52.930 52.774 0.156 RESID 68 (A): CB 19.180 19.180 17.947 1.233 RESID 69 (G): N 107.810 107.810 106.854 0.956 RESID 69 (G): C 174.050 174.050 174.016 0.034 RESID 69 (G): CA 45.420 45.420 44.464 0.956 RESID 69 (G): H 8.280 8.280 8.207 0.073 RESID 70 (R): N 120.290 120.290 126.831 -6.541 RESID 70 (R): HA 4.300 4.300 4.179 0.121 RESID 70 (R): C 176.090 176.090 176.275 -0.185 RESID 70 (R): CA 55.980 55.980 55.921 0.059 RESID 70 (R): CB 30.980 30.980 29.476 1.504 RESID 70 (R): H 8.010 8.010 8.613 -0.603 RESID 71 (Q): N 121.910 121.910 119.048 2.862 RESID 71 (Q): HA 4.330 4.330 3.888 0.442 RESID 71 (Q): C 175.540 175.540 174.870 0.670 RESID 71 (Q): CA 55.700 55.700 57.744 -2.044 RESID 71 (Q): CB 29.710 29.710 27.763 1.947 RESID 71 (Q): H 8.380 8.380 8.349 0.031 RESID 72 (V): N 122.230 122.230 115.437 6.793 RESID 72 (V): HA 4.370 4.370 4.558 -0.188 RESID 72 (V): C 174.410 174.410 174.286 0.124 RESID 72 (V): CA 59.700 59.700 59.074 0.626 RESID 72 (V): CB 32.700 32.700 33.000 -0.300 RESID 72 (V): H 8.100 8.100 7.944 0.156 RESID 73 (P): HA 4.360 4.360 4.146 0.214 RESID 73 (P): C 176.720 176.720 178.158 -1.438 RESID 73 (P): CA 63.390 63.390 64.839 -1.449 RESID 73 (P): CB 32.180 32.180 31.852 0.328 RESID 74 (S): N 115.590 115.590 113.798 1.792 RESID 74 (S): HA 4.290 4.290 4.160 0.130 RESID 74 (S): C 174.570 174.570 174.666 -0.096 RESID 74 (S): CA 58.800 58.800 61.176 -2.376 RESID 74 (S): CB 63.850 63.850 62.791 1.059 RESID 74 (S): H 8.280 8.280 8.482 -0.202 RESID 75 (K): N 122.790 122.790 117.844 4.946 RESID 75 (K): HA 4.280 4.280 4.618 -0.338 RESID 75 (K): C 176.260 176.260 175.676 0.584 RESID 75 (K): CA 56.720 56.720 54.864 1.856 RESID 75 (K): CB 33.270 33.270 32.026 1.244 RESID 75 (K): H 8.160 8.160 7.491 0.669 RESID 76 (V): N 120.200 120.200 117.264 2.936 RESID 76 (V): HA 3.990 3.990 4.063 -0.073 RESID 76 (V): CA 62.880 62.880 62.532 0.348 RESID 76 (V): CB 32.610 32.610 34.203 -1.593 RESID 76 (V): H 8.050 8.050 7.491 0.559 RESID 77 (I): HA 3.900 3.900 3.566 0.334 RESID 77 (I): CA 62.370 62.370 65.521 -3.151 RESID 77 (I): CB 38.290 38.290 37.611 0.679 RESID 78 (W): HA 4.600 4.600 4.218 0.382 RESID 78 (W): CA 57.380 57.380 58.349 -0.969 RESID 78 (W): CB 29.680 29.680 28.841 0.839 RESID 79 (D): HA 4.430 4.430 4.314 0.116 RESID 79 (D): CA 55.600 55.600 57.680 -2.080 RESID 79 (D): CB 40.930 40.930 40.758 0.172 RESID 80 (H): HA 4.450 4.450 4.342 0.108 RESID 80 (H): CA 57.410 57.410 58.292 -0.882 RESID 80 (H): CB 30.100 30.100 30.174 -0.074 RESID 81 (L): N 120.800 120.800 119.474 1.326 RESID 81 (L): HA 4.150 4.150 4.101 0.049 RESID 81 (L): C 177.720 177.720 178.252 -0.532 RESID 81 (L): CA 56.450 56.450 57.845 -1.395 RESID 81 (L): CB 42.020 42.020 42.432 -0.412 RESID 81 (L): H 8.060 8.060 7.957 0.103 RESID 82 (S): N 114.200 114.200 112.018 2.182 RESID 82 (S): HA 4.280 4.280 4.244 0.036 RESID 82 (S): C 175.270 175.270 176.656 -1.386 RESID 82 (S): CA 59.770 59.770 61.255 -1.485 RESID 82 (S): CB 63.510 63.510 63.213 0.297 RESID 82 (S): H 8.130 8.130 8.091 0.039 RESID 83 (T): N 114.090 114.090 118.251 -4.161 RESID 83 (T): HA 4.270 4.270 4.269 0.001 RESID 83 (T): C 175.080 175.080 176.796 -1.716 RESID 83 (T): CA 62.800 62.800 65.445 -2.645 RESID 83 (T): CB 69.590 69.590 68.759 0.831 RESID 83 (T): H 7.850 7.850 7.997 -0.147 RESID 84 (M): N 120.600 120.600 120.382 0.218 RESID 84 (M): HA 4.250 4.250 4.340 -0.090 RESID 84 (M): C 175.990 175.990 176.372 -0.382 RESID 84 (M): CA 56.700 56.700 57.705 -1.005 RESID 84 (M): CB 33.060 33.060 33.212 -0.152 RESID 84 (M): H 7.950 7.950 8.362 -0.412 RESID 85 (Y): N 118.980 118.980 117.387 1.593 RESID 85 (Y): HA 4.460 4.460 4.563 -0.103 RESID 85 (Y): C 175.490 175.490 174.524 0.966 RESID 85 (Y): CA 58.160 58.160 58.489 -0.329 RESID 85 (Y): CB 38.980 38.980 40.225 -1.245 RESID 85 (Y): H 7.810 7.810 7.690 0.120 RESID 86 (D): N 120.810 120.810 117.778 3.032 RESID 86 (D): HA 4.520 4.520 4.226 0.294 RESID 86 (D): C 176.580 176.580 176.382 0.198 RESID 86 (D): CA 54.480 54.480 55.785 -1.306 RESID 86 (D): CB 41.100 41.100 39.777 1.323 RESID 86 (D): H 8.060 8.060 8.159 -0.099 RESID 87 (M): N 120.410 120.410 117.680 2.730 RESID 87 (M): HA 4.290 4.290 4.262 0.028 RESID 87 (M): C 176.840 176.840 176.747 0.093 RESID 87 (M): CA 56.410 56.410 57.195 -0.785 RESID 87 (M): CB 32.690 32.690 32.085 0.605 RESID 87 (M): H 8.140 8.140 8.202 -0.062 RESID 88 (Q): N 119.480 119.480 119.982 -0.502 RESID 88 (Q): HA 4.150 4.150 4.030 0.120 RESID 88 (Q): C 176.180 176.180 178.182 -2.002 RESID 88 (Q): CA 56.980 56.980 59.106 -2.126 RESID 88 (Q): CB 29.020 29.020 28.115 0.905 RESID 88 (Q): H 8.190 8.190 7.825 0.364 RESID 89 (A): N 123.000 123.000 121.164 1.836 RESID 89 (A): HA 4.210 4.210 4.045 0.165 RESID 89 (A): C 177.920 177.920 179.767 -1.847 RESID 89 (A): CA 52.820 52.820 55.015 -2.195 RESID 89 (A): CB 19.040 19.040 18.229 0.812 RESID 89 (A): H 7.940 7.940 7.860 0.080 RESID 90 (L): N 119.700 119.700 117.881 1.819 RESID 90 (L): HA 4.170 4.170 4.087 0.083 RESID 90 (L): C 177.380 177.380 178.938 -1.558 RESID 90 (L): CA 55.710 55.710 58.354 -2.644 RESID 90 (L): CB 42.300 42.300 41.965 0.335 RESID 90 (L): H 7.840 7.840 7.643 0.197 RESID 91 (H): N 118.220 118.220 116.377 1.843 RESID 91 (H): HA 4.550 4.550 4.956 -0.406 RESID 91 (H): C 175.270 175.270 177.399 -2.129 RESID 91 (H): CA 56.320 56.320 57.303 -0.983 RESID 91 (H): CB 30.250 30.250 29.959 0.291 RESID 91 (H): H 8.150 8.150 8.335 -0.185 RESID 92 (E): N 121.200 121.200 120.179 1.021 RESID 92 (E): HA 4.170 4.170 4.027 0.143 RESID 92 (E): C 176.470 176.470 178.180 -1.710 RESID 92 (E): CA 57.320 57.320 58.124 -0.804 RESID 92 (E): CB 30.150 30.150 29.386 0.764 RESID 92 (E): H 8.240 8.240 8.539 -0.299 RESID 93 (S): N 115.230 115.230 114.598 0.632 RESID 93 (S): HA 4.370 4.370 4.381 -0.011 RESID 93 (S): C 174.290 174.290 175.376 -1.086 RESID 93 (S): CA 58.730 58.730 60.097 -1.367 RESID 93 (S): CB 63.940 63.940 64.247 -0.307 RESID 93 (S): H 8.120 8.120 7.837 0.283 RESID 94 (E): N 121.920 121.920 121.434 0.486 RESID 94 (E): HA 4.250 4.250 4.618 -0.368 RESID 94 (E): C 176.000 176.000 175.162 0.838 RESID 94 (E): CA 56.800 56.800 54.900 1.900 RESID 94 (E): CB 30.450 30.450 30.280 0.170 RESID 94 (E): H 8.270 8.270 8.207 0.063 RESID 95 (I): N 120.000 120.000 123.130 -3.130 RESID 95 (I): HA 4.090 4.090 4.272 -0.182 RESID 95 (I): C 175.570 175.570 175.860 -0.290 RESID 95 (I): CA 60.900 60.900 60.725 0.175 RESID 95 (I): CB 38.790 38.790 39.250 -0.460 RESID 95 (I): H 7.850 7.850 8.304 -0.454 RESID 96 (L): N 126.350 126.350 124.725 1.625 RESID 96 (L): HA 4.470 4.470 4.786 -0.316 RESID 96 (L): CA 52.610 52.610 51.892 0.718 RESID 96 (L): CB 42.210 42.210 43.080 -0.870 RESID 96 (L): H 8.050 8.050 8.573 -0.523 RESID 97 (P): HA 4.340 4.340 4.547 -0.207 RESID 97 (P): C 175.300 175.300 176.628 -1.328 RESID 97 (P): CA 63.220 63.220 63.056 0.164 RESID 97 (P): CB 31.660 31.660 32.272 -0.612 RESID 98 (F): N 117.600 117.600 118.045 -0.445 RESID 98 (F): HA 4.550 4.550 4.415 0.135 RESID 98 (F): CA 53.510 53.510 56.526 -3.016 RESID 98 (F): CB 39.120 39.120 37.422 1.698 RESID 98 (F): H 7.100 7.100 8.674 -1.574 RESID 99 (P): HA 4.180 4.180 4.554 -0.374 RESID 99 (P): C 175.650 175.650 176.004 -0.354 RESID 99 (P): CA 62.990 62.990 62.694 0.296 RESID 99 (P): CB 31.530 31.530 30.404 1.126 RESID 100 (N): N 119.390 119.390 121.517 -2.127 RESID 100 (N): HA 4.960 4.960 4.620 0.340 RESID 100 (N): CA 50.970 50.970 52.220 -1.250 RESID 100 (N): CB 39.450 39.450 38.513 0.937 RESID 100 (N): H 8.120 8.120 8.132 -0.012 RESID 101 (P): HA 4.380 4.380 4.711 -0.331 RESID 101 (P): C 175.700 175.700 175.907 -0.207 RESID 101 (P): CA 62.880 62.880 62.376 0.504 RESID 101 (P): CB 32.060 32.060 33.118 -1.058 RESID 102 (E): N 118.390 118.390 119.984 -1.594 RESID 102 (E): HA 4.350 4.350 4.393 -0.043 RESID 102 (E): C 176.670 176.670 176.140 0.530 RESID 102 (E): CA 56.740 56.740 56.310 0.430 RESID 102 (E): CB 30.140 30.140 30.014 0.126 RESID 102 (E): H 8.080 8.080 8.538 -0.458 RESID 103 (R): N 126.310 126.310 124.267 2.043 RESID 103 (R): HA 4.470 4.470 4.558 -0.088 RESID 103 (R): C 175.430 175.430 175.296 0.134 RESID 103 (R): CA 54.990 54.990 55.418 -0.428 RESID 103 (R): CB 32.720 32.720 31.982 0.738 RESID 103 (R): H 8.740 8.740 8.450 0.290 RESID 104 (N): HA 4.600 4.600 4.685 -0.085 RESID 104 (N): C 174.960 174.960 176.306 -1.346 RESID 104 (N): CA 53.930 53.930 53.317 0.613 RESID 104 (N): CB 38.700 38.700 39.237 -0.537 RESID 105 (F): N 125.700 125.700 128.563 -2.863 RESID 105 (F): HA 3.950 3.950 4.111 -0.161 RESID 105 (F): C 172.900 172.900 175.633 -2.733 RESID 105 (F): CA 60.290 60.290 59.545 0.745 RESID 105 (F): CB 38.290 38.290 39.380 -1.090 RESID 105 (F): H 8.140 8.140 8.637 -0.497 RESID 106 (V): N 123.790 123.790 115.284 8.506 RESID 106 (V): HA 4.170 4.170 3.682 0.488 RESID 106 (V): C 174.210 174.210 174.380 -0.170 RESID 106 (V): CA 60.190 60.190 63.176 -2.986 RESID 106 (V): CB 35.500 35.500 31.319 4.181 RESID 106 (V): H 6.160 6.160 7.448 -1.288 RESID 107 (L): N 128.500 128.500 120.687 7.813 RESID 107 (L): HA 4.250 4.250 4.500 -0.250 RESID 107 (L): C 174.180 174.180 173.985 0.195 RESID 107 (L): CA 51.830 51.830 52.513 -0.683 RESID 107 (L): CB 41.760 41.760 43.781 -2.021 RESID 107 (L): H 8.340 8.340 7.973 0.367 RESID 108 (P): HA 4.160 4.160 4.470 -0.310 RESID 108 (P): C 177.530 177.530 177.524 0.006 RESID 108 (P): CA 63.450 63.450 62.746 0.704 RESID 108 (P): CB 32.660 32.660 32.443 0.217 RESID 109 (E): N 125.820 125.820 124.727 1.093 RESID 109 (E): HA 3.650 3.650 3.911 -0.261 RESID 109 (E): C 177.820 177.820 178.392 -0.572 RESID 109 (E): CA 59.360 59.360 59.525 -0.165 RESID 109 (E): CB 29.480 29.480 29.642 -0.163 RESID 109 (E): H 8.630 8.630 8.858 -0.228 RESID 110 (E): N 116.980 116.980 118.848 -1.868 RESID 110 (E): HA 3.980 3.980 4.079 -0.099 RESID 110 (E): C 178.710 178.710 178.584 0.126 RESID 110 (E): CA 59.540 59.540 59.222 0.318 RESID 110 (E): CB 28.780 28.780 28.427 0.353 RESID 110 (E): H 9.270 9.270 8.781 0.489 RESID 111 (I): N 118.810 118.810 120.427 -1.617 RESID 111 (I): HA 3.770 3.770 3.716 0.054 RESID 111 (I): C 176.420 176.420 178.036 -1.616 RESID 111 (I): CA 64.560 64.560 64.743 -0.183 RESID 111 (I): CB 38.020 38.020 37.809 0.211 RESID 111 (I): H 7.170 7.170 7.365 -0.195 RESID 112 (I): N 118.480 118.480 119.859 -1.379 RESID 112 (I): HA 3.240 3.240 3.540 -0.300 RESID 112 (I): C 177.830 177.830 178.293 -0.463 RESID 112 (I): CA 65.330 65.330 65.564 -0.234 RESID 112 (I): CB 38.520 38.520 37.472 1.048 RESID 112 (I): H 6.530 6.530 7.217 -0.687 RESID 113 (Q): N 116.720 116.720 118.299 -1.579 RESID 113 (Q): HA 3.870 3.870 4.080 -0.210 RESID 113 (Q): C 178.040 178.040 178.496 -0.456 RESID 113 (Q): CA 58.590 58.590 58.588 0.002 RESID 113 (Q): CB 28.450 28.450 28.482 -0.032 RESID 113 (Q): H 8.210 8.210 8.309 -0.099 RESID 114 (E): N 118.710 118.710 119.176 -0.466 RESID 114 (E): HA 3.940 3.940 4.151 -0.211 RESID 114 (E): C 178.790 178.790 178.996 -0.206 RESID 114 (E): CA 59.110 59.110 58.955 0.155 RESID 114 (E): CB 29.680 29.680 29.867 -0.187 RESID 114 (E): H 7.700 7.700 7.988 -0.288 RESID 115 (V): N 118.090 118.090 119.233 -1.143 RESID 115 (V): HA 3.750 3.750 3.741 0.009 RESID 115 (V): C 177.860 177.860 178.038 -0.178 RESID 115 (V): CA 65.170 65.170 65.837 -0.667 RESID 115 (V): CB 32.590 32.590 31.930 0.660 RESID 115 (V): H 7.600 7.600 7.975 -0.375 RESID 116 (R): N 118.410 118.410 118.673 -0.263 RESID 116 (R): HA 4.160 4.160 4.245 -0.085 RESID 116 (R): C 177.430 177.430 178.288 -0.858 RESID 116 (R): CA 57.740 57.740 59.156 -1.415 RESID 116 (R): CB 30.720 30.720 30.835 -0.115 RESID 116 (R): H 8.300 8.300 8.144 0.156 RESID 117 (E): N 118.300 118.300 118.198 0.102 RESID 117 (E): HA 4.260 4.260 4.398 -0.138 RESID 117 (E): C 177.150 177.150 177.446 -0.296 RESID 117 (E): CA 57.090 57.090 56.399 0.691 RESID 117 (E): CB 30.110 30.110 28.206 1.904 RESID 117 (E): H 8.000 8.000 7.567 0.433 RESID 118 (G): N 109.170 109.170 107.429 1.741 RESID 118 (G): C 173.440 173.440 174.079 -0.639 RESID 118 (G): CA 45.880 45.880 45.103 0.777 RESID 118 (G): H 7.930 7.930 8.543 -0.613 N HA C CA CB H RESID 68 (A): ----- 0.141 0.690 0.156 1.233 ----- RESID 69 (G): 0.956 ----- 0.034 0.956 ----- 0.073 RESID 70 (R): -6.541 0.121 -0.185 0.059 1.504 -0.603 RESID 71 (Q): 2.862 0.442 0.670 -2.044 1.947 0.031 RESID 72 (V): 6.793 -0.188 0.124 0.626 -0.300 0.156 RESID 73 (P): ----- 0.214 -1.438 -1.449 0.328 ----- RESID 74 (S): 1.792 0.130 -0.096 -2.376 1.059 -0.202 RESID 75 (K): 4.946 -0.338 0.584 1.856 1.244 0.669 RESID 76 (V): 2.936 -0.073 ----- 0.348 -1.593 0.559 RESID 77 (I): ----- 0.334 ----- -3.151 0.679 ----- RESID 78 (W): ----- 0.382 ----- -0.969 0.839 ----- RESID 79 (D): ----- 0.116 ----- -2.080 0.172 ----- RESID 80 (H): ----- 0.108 ----- -0.882 -0.074 ----- RESID 81 (L): 1.326 0.049 -0.532 -1.395 -0.412 0.103 RESID 82 (S): 2.182 0.036 -1.386 -1.485 0.297 0.039 RESID 83 (T): -4.161 0.001 -1.716 -2.645 0.831 -0.147 RESID 84 (M): 0.218 -0.090 -0.382 -1.005 -0.152 -0.412 RESID 85 (Y): 1.593 -0.103 0.966 -0.329 -1.245 0.120 RESID 86 (D): 3.032 0.294 0.198 -1.306 1.323 -0.099 RESID 87 (M): 2.730 0.028 0.093 -0.785 0.605 -0.062 RESID 88 (Q): -0.502 0.120 -2.002 -2.126 0.905 0.364 RESID 89 (A): 1.836 0.165 -1.847 -2.195 0.812 0.080 RESID 90 (L): 1.819 0.083 -1.558 -2.644 0.335 0.197 RESID 91 (H): 1.843 -0.406 -2.129 -0.983 0.291 -0.185 RESID 92 (E): 1.021 0.143 -1.710 -0.804 0.764 -0.299 RESID 93 (S): 0.632 -0.011 -1.086 -1.367 -0.307 0.283 RESID 94 (E): 0.486 -0.368 0.838 1.900 0.170 0.063 RESID 95 (I): -3.130 -0.182 -0.290 0.175 -0.460 -0.454 RESID 96 (L): 1.625 -0.316 ----- 0.718 -0.870 -0.523 RESID 97 (P): ----- -0.207 -1.328 0.164 -0.612 ----- RESID 98 (F): -0.445 0.135 ----- -3.016 1.698 -1.574 RESID 99 (P): ----- -0.374 -0.354 0.296 1.126 ----- RESID 100 (N): -2.127 0.340 ----- -1.250 0.937 -0.012 RESID 101 (P): ----- -0.331 -0.207 0.504 -1.058 ----- RESID 102 (E): -1.594 -0.043 0.530 0.430 0.126 -0.458 RESID 103 (R): 2.043 -0.088 0.134 -0.428 0.738 0.290 RESID 104 (N): ----- -0.085 -1.346 0.613 -0.537 ----- RESID 105 (F): -2.863 -0.161 -2.733 0.745 -1.090 -0.497 RESID 106 (V): 8.506 0.488 -0.170 -2.986 4.181 -1.288 RESID 107 (L): 7.813 -0.250 0.195 -0.683 -2.021 0.367 RESID 108 (P): ----- -0.310 0.006 0.704 0.217 ----- RESID 109 (E): 1.093 -0.261 -0.572 -0.165 -0.163 -0.228 RESID 110 (E): -1.868 -0.099 0.126 0.318 0.353 0.489 RESID 111 (I): -1.617 0.054 -1.616 -0.183 0.211 -0.195 RESID 112 (I): -1.379 -0.300 -0.463 -0.234 1.048 -0.687 RESID 113 (Q): -1.579 -0.210 -0.456 0.002 -0.032 -0.099 RESID 114 (E): -0.466 -0.211 -0.206 0.155 -0.187 -0.288 RESID 115 (V): -1.143 0.009 -0.178 -0.667 0.660 -0.375 RESID 116 (R): -0.263 -0.085 -0.858 -1.415 -0.115 0.156 RESID 117 (E): 0.102 -0.138 -0.296 0.691 1.904 0.433 RESID 118 (G): 1.741 ----- -0.639 0.777 ----- -0.613 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 40 Average Difference: -0.806 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 52 Average Difference: 0.029 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 44 Average Difference: 0.530 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 52 Average Difference: 0.590 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 50 Average Difference: -0.359 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 40 Average Difference: 0.121 +/- 0.457 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.759 -0.039 RESID 67 (N): C 174.900 174.900 174.331 0.569 RESID 67 (N): CA 53.300 53.300 53.325 -0.025 RESID 67 (N): CB 39.010 39.010 39.105 -0.095 RESID 68 (A): HA 4.260 4.260 4.539 -0.279 RESID 68 (A): C 178.060 178.060 176.531 1.529 RESID 68 (A): CA 52.930 52.930 51.875 1.055 RESID 68 (A): CB 19.180 19.180 19.676 -0.496 RESID 69 (G): N 107.810 107.810 106.661 1.149 RESID 69 (G): C 174.050 174.050 173.716 0.334 RESID 69 (G): CA 45.420 45.420 44.453 0.967 RESID 69 (G): H 8.280 8.280 8.055 0.225 RESID 70 (R): N 120.290 120.290 123.529 -3.239 RESID 70 (R): HA 4.300 4.300 4.355 -0.055 RESID 70 (R): C 176.090 176.090 176.057 0.033 RESID 70 (R): CA 55.980 55.980 55.725 0.255 RESID 70 (R): CB 30.980 30.980 30.015 0.965 RESID 70 (R): H 8.010 8.010 8.507 -0.497 RESID 71 (Q): N 121.910 121.910 119.390 2.520 RESID 71 (Q): HA 4.330 4.330 3.986 0.344 RESID 71 (Q): C 175.540 175.540 174.200 1.340 RESID 71 (Q): CA 55.700 55.700 55.998 -0.298 RESID 71 (Q): CB 29.710 29.710 28.858 0.852 RESID 71 (Q): H 8.380 8.380 8.460 -0.080 RESID 72 (V): N 122.230 122.230 115.143 7.087 RESID 72 (V): HA 4.370 4.370 4.515 -0.145 RESID 72 (V): C 174.410 174.410 175.354 -0.944 RESID 72 (V): CA 59.700 59.700 58.795 0.905 RESID 72 (V): CB 32.700 32.700 32.064 0.636 RESID 72 (V): H 8.100 8.100 8.169 -0.069 RESID 73 (P): HA 4.360 4.360 3.967 0.393 RESID 73 (P): C 176.720 176.720 178.226 -1.506 RESID 73 (P): CA 63.390 63.390 65.906 -2.516 RESID 73 (P): CB 32.180 32.180 31.434 0.746 RESID 74 (S): N 115.590 115.590 111.614 3.976 RESID 74 (S): HA 4.290 4.290 4.373 -0.083 RESID 74 (S): C 174.570 174.570 174.870 -0.300 RESID 74 (S): CA 58.800 58.800 60.577 -1.777 RESID 74 (S): CB 63.850 63.850 62.933 0.917 RESID 74 (S): H 8.280 8.280 8.290 -0.010 RESID 75 (K): N 122.790 122.790 116.333 6.457 RESID 75 (K): HA 4.280 4.280 4.220 0.060 RESID 75 (K): C 176.260 176.260 177.143 -0.883 RESID 75 (K): CA 56.720 56.720 54.958 1.762 RESID 75 (K): CB 33.270 33.270 33.310 -0.040 RESID 75 (K): H 8.160 8.160 7.881 0.279 RESID 76 (V): N 120.200 120.200 113.135 7.065 RESID 76 (V): HA 3.990 3.990 4.218 -0.228 RESID 76 (V): CA 62.880 62.880 63.406 -0.526 RESID 76 (V): CB 32.610 32.610 32.855 -0.245 RESID 76 (V): H 8.050 8.050 7.009 1.041 RESID 77 (I): HA 3.900 3.900 4.034 -0.134 RESID 77 (I): CA 62.370 62.370 64.000 -1.630 RESID 77 (I): CB 38.290 38.290 38.436 -0.146 RESID 78 (W): HA 4.600 4.600 4.288 0.312 RESID 78 (W): CA 57.380 57.380 59.474 -2.094 RESID 78 (W): CB 29.680 29.680 29.294 0.386 RESID 79 (D): HA 4.430 4.430 4.475 -0.045 RESID 79 (D): CA 55.600 55.600 57.398 -1.798 RESID 79 (D): CB 40.930 40.930 40.729 0.201 RESID 80 (H): HA 4.450 4.450 4.420 0.030 RESID 80 (H): CA 57.410 57.410 58.907 -1.497 RESID 80 (H): CB 30.100 30.100 30.288 -0.188 RESID 81 (L): N 120.800 120.800 119.017 1.783 RESID 81 (L): HA 4.150 4.150 4.197 -0.047 RESID 81 (L): C 177.720 177.720 178.257 -0.537 RESID 81 (L): CA 56.450 56.450 57.712 -1.262 RESID 81 (L): CB 42.020 42.020 42.251 -0.231 RESID 81 (L): H 8.060 8.060 8.025 0.035 RESID 82 (S): N 114.200 114.200 113.189 1.011 RESID 82 (S): HA 4.280 4.280 4.539 -0.259 RESID 82 (S): C 175.270 175.270 176.765 -1.495 RESID 82 (S): CA 59.770 59.770 61.626 -1.856 RESID 82 (S): CB 63.510 63.510 63.581 -0.071 RESID 82 (S): H 8.130 8.130 8.205 -0.075 RESID 83 (T): N 114.090 114.090 118.731 -4.641 RESID 83 (T): HA 4.270 4.270 4.466 -0.196 RESID 83 (T): C 175.080 175.080 175.971 -0.891 RESID 83 (T): CA 62.800 62.800 64.723 -1.923 RESID 83 (T): CB 69.590 69.590 68.628 0.962 RESID 83 (T): H 7.850 7.850 8.130 -0.280 RESID 84 (M): N 120.600 120.600 117.132 3.468 RESID 84 (M): HA 4.250 4.250 4.508 -0.258 RESID 84 (M): C 175.990 175.990 175.906 0.084 RESID 84 (M): CA 56.700 56.700 57.409 -0.709 RESID 84 (M): CB 33.060 33.060 33.152 -0.092 RESID 84 (M): H 7.950 7.950 8.107 -0.157 RESID 85 (Y): N 118.980 118.980 120.422 -1.442 RESID 85 (Y): HA 4.460 4.460 4.584 -0.124 RESID 85 (Y): C 175.490 175.490 175.202 0.288 RESID 85 (Y): CA 58.160 58.160 58.258 -0.098 RESID 85 (Y): CB 38.980 38.980 40.972 -1.992 RESID 85 (Y): H 7.810 7.810 7.951 -0.141 RESID 86 (D): N 120.810 120.810 115.456 5.354 RESID 86 (D): HA 4.520 4.520 4.619 -0.099 RESID 86 (D): C 176.580 176.580 175.918 0.662 RESID 86 (D): CA 54.480 54.480 53.944 0.536 RESID 86 (D): CB 41.100 41.100 41.028 0.072 RESID 86 (D): H 8.060 8.060 8.488 -0.428 RESID 87 (M): N 120.410 120.410 120.243 0.167 RESID 87 (M): HA 4.290 4.290 4.269 0.021 RESID 87 (M): C 176.840 176.840 176.933 -0.093 RESID 87 (M): CA 56.410 56.410 57.557 -1.147 RESID 87 (M): CB 32.690 32.690 32.574 0.116 RESID 87 (M): H 8.140 8.140 8.020 0.120 RESID 88 (Q): N 119.480 119.480 120.037 -0.557 RESID 88 (Q): HA 4.150 4.150 3.353 0.797 RESID 88 (Q): C 176.180 176.180 177.784 -1.604 RESID 88 (Q): CA 56.980 56.980 58.753 -1.773 RESID 88 (Q): CB 29.020 29.020 28.013 1.007 RESID 88 (Q): H 8.190 8.190 8.187 0.003 RESID 89 (A): N 123.000 123.000 121.512 1.488 RESID 89 (A): HA 4.210 4.210 3.981 0.229 RESID 89 (A): C 177.920 177.920 179.624 -1.704 RESID 89 (A): CA 52.820 52.820 54.950 -2.130 RESID 89 (A): CB 19.040 19.040 18.137 0.903 RESID 89 (A): H 7.940 7.940 7.577 0.363 RESID 90 (L): N 119.700 119.700 117.414 2.286 RESID 90 (L): HA 4.170 4.170 4.121 0.049 RESID 90 (L): C 177.380 177.380 179.164 -1.784 RESID 90 (L): CA 55.710 55.710 57.188 -1.478 RESID 90 (L): CB 42.300 42.300 40.767 1.533 RESID 90 (L): H 7.840 7.840 7.776 0.064 RESID 91 (H): N 118.220 118.220 116.843 1.377 RESID 91 (H): HA 4.550 4.550 4.879 -0.329 RESID 91 (H): C 175.270 175.270 177.527 -2.257 RESID 91 (H): CA 56.320 56.320 57.042 -0.722 RESID 91 (H): CB 30.250 30.250 29.082 1.168 RESID 91 (H): H 8.150 8.150 8.680 -0.530 RESID 92 (E): N 121.200 121.200 119.278 1.922 RESID 92 (E): HA 4.170 4.170 4.325 -0.155 RESID 92 (E): C 176.470 176.470 178.156 -1.686 RESID 92 (E): CA 57.320 57.320 57.890 -0.570 RESID 92 (E): CB 30.150 30.150 29.012 1.138 RESID 92 (E): H 8.240 8.240 7.799 0.441 RESID 93 (S): N 115.230 115.230 115.175 0.055 RESID 93 (S): HA 4.370 4.370 4.349 0.021 RESID 93 (S): C 174.290 174.290 175.466 -1.176 RESID 93 (S): CA 58.730 58.730 60.813 -2.083 RESID 93 (S): CB 63.940 63.940 63.900 0.040 RESID 93 (S): H 8.120 8.120 7.783 0.337 RESID 94 (E): N 121.920 121.920 120.876 1.044 RESID 94 (E): HA 4.250 4.250 4.652 -0.402 RESID 94 (E): C 176.000 176.000 175.457 0.543 RESID 94 (E): CA 56.800 56.800 54.389 2.411 RESID 94 (E): CB 30.450 30.450 29.384 1.066 RESID 94 (E): H 8.270 8.270 8.386 -0.116 RESID 95 (I): N 120.000 120.000 123.323 -3.323 RESID 95 (I): HA 4.090 4.090 4.299 -0.209 RESID 95 (I): C 175.570 175.570 176.039 -0.469 RESID 95 (I): CA 60.900 60.900 61.227 -0.327 RESID 95 (I): CB 38.790 38.790 39.236 -0.446 RESID 95 (I): H 7.850 7.850 7.980 -0.130 RESID 96 (L): N 126.350 126.350 127.284 -0.934 RESID 96 (L): HA 4.470 4.470 4.705 -0.235 RESID 96 (L): CA 52.610 52.610 51.000 1.610 RESID 96 (L): CB 42.210 42.210 42.774 -0.564 RESID 96 (L): H 8.050 8.050 8.451 -0.401 RESID 97 (P): HA 4.340 4.340 4.583 -0.243 RESID 97 (P): C 175.300 175.300 175.615 -0.315 RESID 97 (P): CA 63.220 63.220 62.367 0.853 RESID 97 (P): CB 31.660 31.660 32.178 -0.519 RESID 98 (F): N 117.600 117.600 116.179 1.421 RESID 98 (F): HA 4.550 4.550 4.994 -0.444 RESID 98 (F): CA 53.510 53.510 54.284 -0.774 RESID 98 (F): CB 39.120 39.120 38.411 0.709 RESID 98 (F): H 7.100 7.100 7.499 -0.399 RESID 99 (P): HA 4.180 4.180 4.344 -0.164 RESID 99 (P): C 175.650 175.650 176.090 -0.440 RESID 99 (P): CA 62.990 62.990 63.140 -0.150 RESID 99 (P): CB 31.530 31.530 32.051 -0.521 RESID 100 (N): N 119.390 119.390 115.555 3.835 RESID 100 (N): HA 4.960 4.960 4.928 0.032 RESID 100 (N): CA 50.970 50.970 53.091 -2.121 RESID 100 (N): CB 39.450 39.450 37.895 1.555 RESID 100 (N): H 8.120 8.120 8.234 -0.114 RESID 101 (P): HA 4.380 4.380 4.629 -0.249 RESID 101 (P): C 175.700 175.700 176.283 -0.583 RESID 101 (P): CA 62.880 62.880 62.688 0.192 RESID 101 (P): CB 32.060 32.060 32.408 -0.348 RESID 102 (E): N 118.390 118.390 121.670 -3.280 RESID 102 (E): HA 4.350 4.350 4.389 -0.039 RESID 102 (E): C 176.670 176.670 176.149 0.521 RESID 102 (E): CA 56.740 56.740 56.751 -0.010 RESID 102 (E): CB 30.140 30.140 28.853 1.287 RESID 102 (E): H 8.080 8.080 8.607 -0.527 RESID 103 (R): N 126.310 126.310 124.557 1.753 RESID 103 (R): HA 4.470 4.470 4.535 -0.065 RESID 103 (R): C 175.430 175.430 175.270 0.160 RESID 103 (R): CA 54.990 54.990 55.135 -0.145 RESID 103 (R): CB 32.720 32.720 31.194 1.526 RESID 103 (R): H 8.740 8.740 8.292 0.448 RESID 104 (N): HA 4.600 4.600 4.855 -0.255 RESID 104 (N): C 174.960 174.960 175.764 -0.804 RESID 104 (N): CA 53.930 53.930 52.593 1.337 RESID 104 (N): CB 38.700 38.700 39.047 -0.347 RESID 105 (F): N 125.700 125.700 122.277 3.423 RESID 105 (F): HA 3.950 3.950 4.274 -0.324 RESID 105 (F): C 172.900 172.900 175.679 -2.779 RESID 105 (F): CA 60.290 60.290 60.142 0.149 RESID 105 (F): CB 38.290 38.290 39.224 -0.934 RESID 105 (F): H 8.140 8.140 8.451 -0.311 RESID 106 (V): N 123.790 123.790 118.890 4.900 RESID 106 (V): HA 4.170 4.170 3.832 0.338 RESID 106 (V): C 174.210 174.210 174.503 -0.293 RESID 106 (V): CA 60.190 60.190 62.522 -2.332 RESID 106 (V): CB 35.500 35.500 31.399 4.101 RESID 106 (V): H 6.160 6.160 7.741 -1.581 RESID 107 (L): N 128.500 128.500 129.276 -0.776 RESID 107 (L): HA 4.250 4.250 4.426 -0.176 RESID 107 (L): C 174.180 174.180 175.096 -0.916 RESID 107 (L): CA 51.830 51.830 52.399 -0.569 RESID 107 (L): CB 41.760 41.760 42.976 -1.216 RESID 107 (L): H 8.340 8.340 8.115 0.225 RESID 108 (P): HA 4.160 4.160 4.425 -0.265 RESID 108 (P): C 177.530 177.530 176.963 0.567 RESID 108 (P): CA 63.450 63.450 62.798 0.652 RESID 108 (P): CB 32.660 32.660 32.614 0.046 RESID 109 (E): N 125.820 125.820 125.525 0.295 RESID 109 (E): HA 3.650 3.650 3.925 -0.275 RESID 109 (E): C 177.820 177.820 178.241 -0.421 RESID 109 (E): CA 59.360 59.360 59.689 -0.329 RESID 109 (E): CB 29.480 29.480 29.359 0.121 RESID 109 (E): H 8.630 8.630 8.927 -0.297 RESID 110 (E): N 116.980 116.980 117.661 -0.681 RESID 110 (E): HA 3.980 3.980 4.105 -0.125 RESID 110 (E): C 178.710 178.710 178.887 -0.177 RESID 110 (E): CA 59.540 59.540 59.028 0.512 RESID 110 (E): CB 28.780 28.780 28.934 -0.154 RESID 110 (E): H 9.270 9.270 8.892 0.378 RESID 111 (I): N 118.810 118.810 120.752 -1.942 RESID 111 (I): HA 3.770 3.770 3.828 -0.058 RESID 111 (I): C 176.420 176.420 177.962 -1.542 RESID 111 (I): CA 64.560 64.560 64.550 0.010 RESID 111 (I): CB 38.020 38.020 38.087 -0.068 RESID 111 (I): H 7.170 7.170 7.600 -0.430 RESID 112 (I): N 118.480 118.480 120.859 -2.379 RESID 112 (I): HA 3.240 3.240 3.537 -0.297 RESID 112 (I): C 177.830 177.830 178.361 -0.531 RESID 112 (I): CA 65.330 65.330 65.596 -0.266 RESID 112 (I): CB 38.520 38.520 37.352 1.168 RESID 112 (I): H 6.530 6.530 7.470 -0.940 RESID 113 (Q): N 116.720 116.720 117.744 -1.024 RESID 113 (Q): HA 3.870 3.870 3.977 -0.107 RESID 113 (Q): C 178.040 178.040 178.578 -0.538 RESID 113 (Q): CA 58.590 58.590 58.415 0.175 RESID 113 (Q): CB 28.450 28.450 27.831 0.619 RESID 113 (Q): H 8.210 8.210 8.552 -0.342 RESID 114 (E): N 118.710 118.710 120.203 -1.493 RESID 114 (E): HA 3.940 3.940 3.991 -0.051 RESID 114 (E): C 178.790 178.790 179.213 -0.423 RESID 114 (E): CA 59.110 59.110 59.557 -0.447 RESID 114 (E): CB 29.680 29.680 29.517 0.163 RESID 114 (E): H 7.700 7.700 7.774 -0.074 RESID 115 (V): N 118.090 118.090 118.989 -0.899 RESID 115 (V): HA 3.750 3.750 3.724 0.026 RESID 115 (V): C 177.860 177.860 178.217 -0.357 RESID 115 (V): CA 65.170 65.170 66.224 -1.054 RESID 115 (V): CB 32.590 32.590 31.740 0.850 RESID 115 (V): H 7.600 7.600 8.203 -0.603 RESID 116 (R): N 118.410 118.410 117.913 0.497 RESID 116 (R): HA 4.160 4.160 4.136 0.024 RESID 116 (R): C 177.430 177.430 178.193 -0.763 RESID 116 (R): CA 57.740 57.740 58.341 -0.601 RESID 116 (R): CB 30.720 30.720 30.336 0.384 RESID 116 (R): H 8.300 8.300 7.707 0.593 RESID 117 (E): N 118.300 118.300 117.438 0.862 RESID 117 (E): HA 4.260 4.260 4.375 -0.115 RESID 117 (E): C 177.150 177.150 177.926 -0.776 RESID 117 (E): CA 57.090 57.090 56.812 0.278 RESID 117 (E): CB 30.110 30.110 30.241 -0.131 RESID 117 (E): H 8.000 8.000 8.333 -0.333 RESID 118 (G): N 109.170 109.170 106.837 2.333 RESID 118 (G): C 173.440 173.440 173.654 -0.214 RESID 118 (G): CA 45.880 45.880 45.226 0.654 RESID 118 (G): H 7.930 7.930 8.290 -0.360 N HA C CA CB H RESID 68 (A): ----- -0.279 1.529 1.055 -0.496 ----- RESID 69 (G): 1.149 ----- 0.334 0.967 ----- 0.225 RESID 70 (R): -3.239 -0.055 0.033 0.255 0.965 -0.497 RESID 71 (Q): 2.520 0.344 1.340 -0.298 0.852 -0.080 RESID 72 (V): 7.087 -0.145 -0.944 0.905 0.636 -0.069 RESID 73 (P): ----- 0.393 -1.506 -2.516 0.746 ----- RESID 74 (S): 3.976 -0.083 -0.300 -1.777 0.917 -0.010 RESID 75 (K): 6.457 0.060 -0.883 1.762 -0.040 0.279 RESID 76 (V): 7.065 -0.228 ----- -0.526 -0.245 1.041 RESID 77 (I): ----- -0.134 ----- -1.630 -0.146 ----- RESID 78 (W): ----- 0.312 ----- -2.094 0.386 ----- RESID 79 (D): ----- -0.045 ----- -1.798 0.201 ----- RESID 80 (H): ----- 0.030 ----- -1.497 -0.188 ----- RESID 81 (L): 1.783 -0.047 -0.537 -1.262 -0.231 0.035 RESID 82 (S): 1.011 -0.259 -1.495 -1.856 -0.071 -0.075 RESID 83 (T): -4.641 -0.196 -0.891 -1.923 0.962 -0.280 RESID 84 (M): 3.468 -0.258 0.084 -0.709 -0.092 -0.157 RESID 85 (Y): -1.442 -0.124 0.288 -0.098 -1.992 -0.141 RESID 86 (D): 5.354 -0.099 0.662 0.536 0.072 -0.428 RESID 87 (M): 0.167 0.021 -0.093 -1.147 0.116 0.120 RESID 88 (Q): -0.557 0.797 -1.604 -1.773 1.007 0.003 RESID 89 (A): 1.488 0.229 -1.704 -2.130 0.903 0.363 RESID 90 (L): 2.286 0.049 -1.784 -1.478 1.533 0.064 RESID 91 (H): 1.377 -0.329 -2.257 -0.722 1.168 -0.530 RESID 92 (E): 1.922 -0.155 -1.686 -0.570 1.138 0.441 RESID 93 (S): 0.055 0.021 -1.176 -2.083 0.040 0.337 RESID 94 (E): 1.044 -0.402 0.543 2.411 1.066 -0.116 RESID 95 (I): -3.323 -0.209 -0.469 -0.327 -0.446 -0.130 RESID 96 (L): -0.934 -0.235 ----- 1.610 -0.564 -0.401 RESID 97 (P): ----- -0.243 -0.315 0.853 -0.519 ----- RESID 98 (F): 1.421 -0.444 ----- -0.774 0.709 -0.399 RESID 99 (P): ----- -0.164 -0.440 -0.150 -0.521 ----- RESID 100 (N): 3.835 0.032 ----- -2.121 1.555 -0.114 RESID 101 (P): ----- -0.249 -0.583 0.192 -0.348 ----- RESID 102 (E): -3.280 -0.039 0.521 -0.010 1.287 -0.527 RESID 103 (R): 1.753 -0.065 0.160 -0.145 1.526 0.448 RESID 104 (N): ----- -0.255 -0.804 1.337 -0.347 ----- RESID 105 (F): 3.423 -0.324 -2.779 0.149 -0.934 -0.311 RESID 106 (V): 4.900 0.338 -0.293 -2.332 4.101 -1.581 RESID 107 (L): -0.776 -0.176 -0.916 -0.569 -1.216 0.225 RESID 108 (P): ----- -0.265 0.567 0.652 0.046 ----- RESID 109 (E): 0.295 -0.275 -0.421 -0.329 0.121 -0.297 RESID 110 (E): -0.681 -0.125 -0.177 0.512 -0.154 0.378 RESID 111 (I): -1.942 -0.058 -1.542 0.010 -0.068 -0.430 RESID 112 (I): -2.379 -0.297 -0.531 -0.266 1.168 -0.940 RESID 113 (Q): -1.024 -0.107 -0.538 0.175 0.619 -0.342 RESID 114 (E): -1.493 -0.051 -0.423 -0.447 0.163 -0.074 RESID 115 (V): -0.899 0.026 -0.357 -1.054 0.850 -0.603 RESID 116 (R): 0.497 0.024 -0.763 -0.601 0.384 0.593 RESID 117 (E): 0.862 -0.115 -0.776 0.278 -0.131 -0.333 RESID 118 (G): 2.333 ----- -0.214 0.654 ----- -0.360 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 40 Average Difference: -1.023 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 52 Average Difference: 0.066 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 44 Average Difference: 0.513 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 52 Average Difference: 0.437 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 50 Average Difference: -0.328 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 40 Average Difference: 0.117 +/- 0.448 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.823 -0.103 RESID 67 (N): C 174.900 174.900 173.867 1.033 RESID 67 (N): CA 53.300 53.300 53.290 0.010 RESID 67 (N): CB 39.010 39.010 39.301 -0.291 RESID 68 (A): HA 4.260 4.260 4.697 -0.437 RESID 68 (A): C 178.060 178.060 175.538 2.522 RESID 68 (A): CA 52.930 52.930 52.235 0.695 RESID 68 (A): CB 19.180 19.180 20.522 -1.342 RESID 69 (G): N 107.810 107.810 109.136 -1.326 RESID 69 (G): C 174.050 174.050 174.611 -0.561 RESID 69 (G): CA 45.420 45.420 45.454 -0.034 RESID 69 (G): H 8.280 8.280 8.424 -0.144 RESID 70 (R): N 120.290 120.290 122.537 -2.247 RESID 70 (R): HA 4.300 4.300 4.616 -0.316 RESID 70 (R): C 176.090 176.090 175.532 0.558 RESID 70 (R): CA 55.980 55.980 55.737 0.243 RESID 70 (R): CB 30.980 30.980 30.351 0.629 RESID 70 (R): H 8.010 8.010 8.559 -0.549 RESID 71 (Q): N 121.910 121.910 121.471 0.439 RESID 71 (Q): HA 4.330 4.330 4.334 -0.004 RESID 71 (Q): C 175.540 175.540 175.552 -0.012 RESID 71 (Q): CA 55.700 55.700 55.564 0.136 RESID 71 (Q): CB 29.710 29.710 29.486 0.224 RESID 71 (Q): H 8.380 8.380 8.709 -0.329 RESID 72 (V): N 122.230 122.230 116.972 5.258 RESID 72 (V): HA 4.370 4.370 4.325 0.045 RESID 72 (V): C 174.410 174.410 175.255 -0.845 RESID 72 (V): CA 59.700 59.700 59.565 0.135 RESID 72 (V): CB 32.700 32.700 31.402 1.298 RESID 72 (V): H 8.100 8.100 7.509 0.591 RESID 73 (P): HA 4.360 4.360 4.358 0.002 RESID 73 (P): C 176.720 176.720 177.601 -0.881 RESID 73 (P): CA 63.390 63.390 64.392 -1.002 RESID 73 (P): CB 32.180 32.180 31.334 0.846 RESID 74 (S): N 115.590 115.590 115.039 0.551 RESID 74 (S): HA 4.290 4.290 4.194 0.096 RESID 74 (S): C 174.570 174.570 175.010 -0.440 RESID 74 (S): CA 58.800 58.800 60.148 -1.348 RESID 74 (S): CB 63.850 63.850 63.022 0.828 RESID 74 (S): H 8.280 8.280 8.361 -0.081 RESID 75 (K): N 122.790 122.790 120.770 2.020 RESID 75 (K): HA 4.280 4.280 4.337 -0.057 RESID 75 (K): C 176.260 176.260 175.537 0.723 RESID 75 (K): CA 56.720 56.720 55.294 1.426 RESID 75 (K): CB 33.270 33.270 30.372 2.898 RESID 75 (K): H 8.160 8.160 7.620 0.540 RESID 76 (V): N 120.200 120.200 117.943 2.257 RESID 76 (V): HA 3.990 3.990 4.047 -0.057 RESID 76 (V): CA 62.880 62.880 63.259 -0.379 RESID 76 (V): CB 32.610 32.610 33.328 -0.718 RESID 76 (V): H 8.050 8.050 7.724 0.326 RESID 77 (I): HA 3.900 3.900 3.683 0.217 RESID 77 (I): CA 62.370 62.370 65.048 -2.678 RESID 77 (I): CB 38.290 38.290 36.802 1.488 RESID 78 (W): HA 4.600 4.600 4.365 0.235 RESID 78 (W): CA 57.380 57.380 57.665 -0.285 RESID 78 (W): CB 29.680 29.680 28.941 0.739 RESID 79 (D): HA 4.430 4.430 4.296 0.134 RESID 79 (D): CA 55.600 55.600 57.741 -2.141 RESID 79 (D): CB 40.930 40.930 40.601 0.329 RESID 80 (H): HA 4.450 4.450 4.397 0.053 RESID 80 (H): CA 57.410 57.410 57.776 -0.366 RESID 80 (H): CB 30.100 30.100 30.212 -0.112 RESID 81 (L): N 120.800 120.800 119.143 1.657 RESID 81 (L): HA 4.150 4.150 4.127 0.023 RESID 81 (L): C 177.720 177.720 177.872 -0.152 RESID 81 (L): CA 56.450 56.450 57.759 -1.309 RESID 81 (L): CB 42.020 42.020 42.200 -0.180 RESID 81 (L): H 8.060 8.060 8.014 0.046 RESID 82 (S): N 114.200 114.200 112.363 1.837 RESID 82 (S): HA 4.280 4.280 4.501 -0.221 RESID 82 (S): C 175.270 175.270 176.502 -1.232 RESID 82 (S): CA 59.770 59.770 61.370 -1.599 RESID 82 (S): CB 63.510 63.510 63.751 -0.241 RESID 82 (S): H 8.130 8.130 7.841 0.289 RESID 83 (T): N 114.090 114.090 118.578 -4.488 RESID 83 (T): HA 4.270 4.270 4.275 -0.005 RESID 83 (T): C 175.080 175.080 176.245 -1.165 RESID 83 (T): CA 62.800 62.800 65.209 -2.409 RESID 83 (T): CB 69.590 69.590 68.983 0.607 RESID 83 (T): H 7.850 7.850 8.053 -0.203 RESID 84 (M): N 120.600 120.600 117.394 3.206 RESID 84 (M): HA 4.250 4.250 4.583 -0.333 RESID 84 (M): C 175.990 175.990 176.485 -0.495 RESID 84 (M): CA 56.700 56.700 56.797 -0.097 RESID 84 (M): CB 33.060 33.060 32.629 0.431 RESID 84 (M): H 7.950 7.950 8.058 -0.108 RESID 85 (Y): N 118.980 118.980 118.747 0.233 RESID 85 (Y): HA 4.460 4.460 4.699 -0.239 RESID 85 (Y): C 175.490 175.490 175.178 0.312 RESID 85 (Y): CA 58.160 58.160 58.757 -0.597 RESID 85 (Y): CB 38.980 38.980 40.305 -1.325 RESID 85 (Y): H 7.810 7.810 8.047 -0.237 RESID 86 (D): N 120.810 120.810 118.000 2.810 RESID 86 (D): HA 4.520 4.520 4.216 0.304 RESID 86 (D): C 176.580 176.580 176.144 0.436 RESID 86 (D): CA 54.480 54.480 55.904 -1.424 RESID 86 (D): CB 41.100 41.100 39.081 2.019 RESID 86 (D): H 8.060 8.060 8.499 -0.439 RESID 87 (M): N 120.410 120.410 117.649 2.761 RESID 87 (M): HA 4.290 4.290 4.260 0.030 RESID 87 (M): C 176.840 176.840 176.847 -0.007 RESID 87 (M): CA 56.410 56.410 57.447 -1.037 RESID 87 (M): CB 32.690 32.690 32.518 0.172 RESID 87 (M): H 8.140 8.140 8.327 -0.187 RESID 88 (Q): N 119.480 119.480 119.569 -0.089 RESID 88 (Q): HA 4.150 4.150 4.001 0.149 RESID 88 (Q): C 176.180 176.180 177.849 -1.669 RESID 88 (Q): CA 56.980 56.980 59.192 -2.212 RESID 88 (Q): CB 29.020 29.020 27.983 1.037 RESID 88 (Q): H 8.190 8.190 8.021 0.169 RESID 89 (A): N 123.000 123.000 122.083 0.917 RESID 89 (A): HA 4.210 4.210 3.982 0.228 RESID 89 (A): C 177.920 177.920 179.529 -1.609 RESID 89 (A): CA 52.820 52.820 55.532 -2.712 RESID 89 (A): CB 19.040 19.040 18.221 0.819 RESID 89 (A): H 7.940 7.940 7.833 0.107 RESID 90 (L): N 119.700 119.700 114.834 4.866 RESID 90 (L): HA 4.170 4.170 4.074 0.096 RESID 90 (L): C 177.380 177.380 179.264 -1.884 RESID 90 (L): CA 55.710 55.710 57.499 -1.789 RESID 90 (L): CB 42.300 42.300 41.107 1.193 RESID 90 (L): H 7.840 7.840 7.282 0.558 RESID 91 (H): N 118.220 118.220 118.294 -0.074 RESID 91 (H): HA 4.550 4.550 4.993 -0.443 RESID 91 (H): C 175.270 175.270 177.210 -1.940 RESID 91 (H): CA 56.320 56.320 58.041 -1.721 RESID 91 (H): CB 30.250 30.250 30.107 0.143 RESID 91 (H): H 8.150 8.150 8.004 0.146 RESID 92 (E): N 121.200 121.200 118.685 2.515 RESID 92 (E): HA 4.170 4.170 4.217 -0.047 RESID 92 (E): C 176.470 176.470 178.433 -1.963 RESID 92 (E): CA 57.320 57.320 58.690 -1.369 RESID 92 (E): CB 30.150 30.150 29.641 0.509 RESID 92 (E): H 8.240 8.240 8.415 -0.175 RESID 93 (S): N 115.230 115.230 114.449 0.781 RESID 93 (S): HA 4.370 4.370 4.374 -0.004 RESID 93 (S): C 174.290 174.290 175.486 -1.196 RESID 93 (S): CA 58.730 58.730 60.861 -2.131 RESID 93 (S): CB 63.940 63.940 64.171 -0.231 RESID 93 (S): H 8.120 8.120 7.899 0.221 RESID 94 (E): N 121.920 121.920 120.502 1.418 RESID 94 (E): HA 4.250 4.250 4.636 -0.386 RESID 94 (E): C 176.000 176.000 175.336 0.664 RESID 94 (E): CA 56.800 56.800 54.376 2.424 RESID 94 (E): CB 30.450 30.450 29.392 1.058 RESID 94 (E): H 8.270 8.270 8.126 0.144 RESID 95 (I): N 120.000 120.000 123.748 -3.748 RESID 95 (I): HA 4.090 4.090 4.132 -0.042 RESID 95 (I): C 175.570 175.570 176.363 -0.793 RESID 95 (I): CA 60.900 60.900 61.149 -0.249 RESID 95 (I): CB 38.790 38.790 39.234 -0.444 RESID 95 (I): H 7.850 7.850 8.417 -0.567 RESID 96 (L): N 126.350 126.350 126.548 -0.198 RESID 96 (L): HA 4.470 4.470 4.507 -0.037 RESID 96 (L): CA 52.610 52.610 52.366 0.244 RESID 96 (L): CB 42.210 42.210 42.229 -0.019 RESID 96 (L): H 8.050 8.050 8.287 -0.237 RESID 97 (P): HA 4.340 4.340 4.630 -0.290 RESID 97 (P): C 175.300 175.300 176.062 -0.762 RESID 97 (P): CA 63.220 63.220 62.136 1.084 RESID 97 (P): CB 31.660 31.660 31.992 -0.332 RESID 98 (F): N 117.600 117.600 121.383 -3.783 RESID 98 (F): HA 4.550 4.550 4.407 0.143 RESID 98 (F): CA 53.510 53.510 56.228 -2.718 RESID 98 (F): CB 39.120 39.120 38.408 0.712 RESID 98 (F): H 7.100 7.100 8.012 -0.912 RESID 99 (P): HA 4.180 4.180 4.610 -0.430 RESID 99 (P): C 175.650 175.650 175.796 -0.146 RESID 99 (P): CA 62.990 62.990 61.957 1.033 RESID 99 (P): CB 31.530 31.530 30.740 0.790 RESID 100 (N): N 119.390 119.390 120.680 -1.290 RESID 100 (N): HA 4.960 4.960 4.614 0.346 RESID 100 (N): CA 50.970 50.970 52.344 -1.374 RESID 100 (N): CB 39.450 39.450 38.734 0.716 RESID 100 (N): H 8.120 8.120 7.712 0.408 RESID 101 (P): HA 4.380 4.380 4.503 -0.123 RESID 101 (P): C 175.700 175.700 175.672 0.028 RESID 101 (P): CA 62.880 62.880 62.480 0.400 RESID 101 (P): CB 32.060 32.060 32.546 -0.486 RESID 102 (E): N 118.390 118.390 121.157 -2.767 RESID 102 (E): HA 4.350 4.350 4.250 0.100 RESID 102 (E): C 176.670 176.670 176.265 0.405 RESID 102 (E): CA 56.740 56.740 57.184 -0.444 RESID 102 (E): CB 30.140 30.140 29.015 1.125 RESID 102 (E): H 8.080 8.080 8.612 -0.532 RESID 103 (R): N 126.310 126.310 124.523 1.787 RESID 103 (R): HA 4.470 4.470 4.597 -0.127 RESID 103 (R): C 175.430 175.430 175.616 -0.186 RESID 103 (R): CA 54.990 54.990 54.997 -0.007 RESID 103 (R): CB 32.720 32.720 32.721 -0.001 RESID 103 (R): H 8.740 8.740 8.461 0.279 RESID 104 (N): HA 4.600 4.600 4.876 -0.276 RESID 104 (N): C 174.960 174.960 175.139 -0.179 RESID 104 (N): CA 53.930 53.930 52.730 1.200 RESID 104 (N): CB 38.700 38.700 39.143 -0.443 RESID 105 (F): N 125.700 125.700 123.805 1.895 RESID 105 (F): HA 3.950 3.950 4.483 -0.533 RESID 105 (F): C 172.900 172.900 175.058 -2.158 RESID 105 (F): CA 60.290 60.290 57.719 2.571 RESID 105 (F): CB 38.290 38.290 38.788 -0.498 RESID 105 (F): H 8.140 8.140 8.662 -0.522 RESID 106 (V): N 123.790 123.790 128.490 -4.700 RESID 106 (V): HA 4.170 4.170 3.938 0.232 RESID 106 (V): C 174.210 174.210 175.022 -0.812 RESID 106 (V): CA 60.190 60.190 61.194 -1.004 RESID 106 (V): CB 35.500 35.500 32.244 3.256 RESID 106 (V): H 6.160 6.160 7.805 -1.645 RESID 107 (L): N 128.500 128.500 130.000 -1.500 RESID 107 (L): HA 4.250 4.250 4.193 0.057 RESID 107 (L): C 174.180 174.180 175.032 -0.852 RESID 107 (L): CA 51.830 51.830 52.348 -0.518 RESID 107 (L): CB 41.760 41.760 42.857 -1.097 RESID 107 (L): H 8.340 8.340 8.019 0.321 RESID 108 (P): HA 4.160 4.160 4.399 -0.239 RESID 108 (P): C 177.530 177.530 177.208 0.322 RESID 108 (P): CA 63.450 63.450 62.893 0.557 RESID 108 (P): CB 32.660 32.660 32.210 0.450 RESID 109 (E): N 125.820 125.820 125.764 0.056 RESID 109 (E): HA 3.650 3.650 3.914 -0.264 RESID 109 (E): C 177.820 177.820 178.334 -0.514 RESID 109 (E): CA 59.360 59.360 60.057 -0.697 RESID 109 (E): CB 29.480 29.480 29.383 0.097 RESID 109 (E): H 8.630 8.630 8.916 -0.286 RESID 110 (E): N 116.980 116.980 118.414 -1.434 RESID 110 (E): HA 3.980 3.980 4.126 -0.146 RESID 110 (E): C 178.710 178.710 178.908 -0.198 RESID 110 (E): CA 59.540 59.540 59.066 0.474 RESID 110 (E): CB 28.780 28.780 28.545 0.235 RESID 110 (E): H 9.270 9.270 8.945 0.325 RESID 111 (I): N 118.810 118.810 120.953 -2.143 RESID 111 (I): HA 3.770 3.770 3.809 -0.039 RESID 111 (I): C 176.420 176.420 178.091 -1.671 RESID 111 (I): CA 64.560 64.560 64.385 0.175 RESID 111 (I): CB 38.020 38.020 37.963 0.057 RESID 111 (I): H 7.170 7.170 7.461 -0.291 RESID 112 (I): N 118.480 118.480 120.913 -2.433 RESID 112 (I): HA 3.240 3.240 3.488 -0.248 RESID 112 (I): C 177.830 177.830 178.164 -0.334 RESID 112 (I): CA 65.330 65.330 65.989 -0.659 RESID 112 (I): CB 38.520 38.520 37.541 0.979 RESID 112 (I): H 6.530 6.530 7.772 -1.242 RESID 113 (Q): N 116.720 116.720 117.503 -0.783 RESID 113 (Q): HA 3.870 3.870 3.949 -0.079 RESID 113 (Q): C 178.040 178.040 178.349 -0.309 RESID 113 (Q): CA 58.590 58.590 59.238 -0.648 RESID 113 (Q): CB 28.450 28.450 28.493 -0.043 RESID 113 (Q): H 8.210 8.210 8.476 -0.266 RESID 114 (E): N 118.710 118.710 120.198 -1.488 RESID 114 (E): HA 3.940 3.940 4.057 -0.117 RESID 114 (E): C 178.790 178.790 179.144 -0.354 RESID 114 (E): CA 59.110 59.110 59.271 -0.161 RESID 114 (E): CB 29.680 29.680 29.700 -0.020 RESID 114 (E): H 7.700 7.700 7.778 -0.078 RESID 115 (V): N 118.090 118.090 119.338 -1.248 RESID 115 (V): HA 3.750 3.750 3.761 -0.011 RESID 115 (V): C 177.860 177.860 178.304 -0.444 RESID 115 (V): CA 65.170 65.170 65.737 -0.567 RESID 115 (V): CB 32.590 32.590 31.808 0.782 RESID 115 (V): H 7.600 7.600 8.173 -0.573 RESID 116 (R): N 118.410 118.410 119.207 -0.797 RESID 116 (R): HA 4.160 4.160 4.076 0.084 RESID 116 (R): C 177.430 177.430 178.469 -1.039 RESID 116 (R): CA 57.740 57.740 58.772 -1.032 RESID 116 (R): CB 30.720 30.720 30.293 0.427 RESID 116 (R): H 8.300 8.300 8.117 0.183 RESID 117 (E): N 118.300 118.300 116.521 1.779 RESID 117 (E): HA 4.260 4.260 4.282 -0.022 RESID 117 (E): C 177.150 177.150 177.675 -0.525 RESID 117 (E): CA 57.090 57.090 56.996 0.094 RESID 117 (E): CB 30.110 30.110 30.750 -0.640 RESID 117 (E): H 8.000 8.000 7.906 0.094 RESID 118 (G): N 109.170 109.170 108.824 0.346 RESID 118 (G): C 173.440 173.440 174.200 -0.760 RESID 118 (G): CA 45.880 45.880 46.035 -0.155 RESID 118 (G): H 7.930 7.930 7.941 -0.011 N HA C CA CB H RESID 68 (A): ----- -0.437 2.522 0.695 -1.342 ----- RESID 69 (G): -1.326 ----- -0.561 -0.034 ----- -0.144 RESID 70 (R): -2.247 -0.316 0.558 0.243 0.629 -0.549 RESID 71 (Q): 0.439 -0.004 -0.012 0.136 0.224 -0.329 RESID 72 (V): 5.258 0.045 -0.845 0.135 1.298 0.591 RESID 73 (P): ----- 0.002 -0.881 -1.002 0.846 ----- RESID 74 (S): 0.551 0.096 -0.440 -1.348 0.828 -0.081 RESID 75 (K): 2.020 -0.057 0.723 1.426 2.898 0.540 RESID 76 (V): 2.257 -0.057 ----- -0.379 -0.718 0.326 RESID 77 (I): ----- 0.217 ----- -2.678 1.488 ----- RESID 78 (W): ----- 0.235 ----- -0.285 0.739 ----- RESID 79 (D): ----- 0.134 ----- -2.141 0.329 ----- RESID 80 (H): ----- 0.053 ----- -0.366 -0.112 ----- RESID 81 (L): 1.657 0.023 -0.152 -1.309 -0.180 0.046 RESID 82 (S): 1.837 -0.221 -1.232 -1.599 -0.241 0.289 RESID 83 (T): -4.488 -0.005 -1.165 -2.409 0.607 -0.203 RESID 84 (M): 3.206 -0.333 -0.495 -0.097 0.431 -0.108 RESID 85 (Y): 0.233 -0.239 0.312 -0.597 -1.325 -0.237 RESID 86 (D): 2.810 0.304 0.436 -1.424 2.019 -0.439 RESID 87 (M): 2.761 0.030 -0.007 -1.037 0.172 -0.187 RESID 88 (Q): -0.089 0.149 -1.669 -2.212 1.037 0.169 RESID 89 (A): 0.917 0.228 -1.609 -2.712 0.819 0.107 RESID 90 (L): 4.866 0.096 -1.884 -1.789 1.193 0.558 RESID 91 (H): -0.074 -0.443 -1.940 -1.721 0.143 0.146 RESID 92 (E): 2.515 -0.047 -1.963 -1.369 0.509 -0.175 RESID 93 (S): 0.781 -0.004 -1.196 -2.131 -0.231 0.221 RESID 94 (E): 1.418 -0.386 0.664 2.424 1.058 0.144 RESID 95 (I): -3.748 -0.042 -0.793 -0.249 -0.444 -0.567 RESID 96 (L): -0.198 -0.037 ----- 0.244 -0.019 -0.237 RESID 97 (P): ----- -0.290 -0.762 1.084 -0.332 ----- RESID 98 (F): -3.783 0.143 ----- -2.718 0.712 -0.912 RESID 99 (P): ----- -0.430 -0.146 1.033 0.790 ----- RESID 100 (N): -1.290 0.346 ----- -1.374 0.716 0.408 RESID 101 (P): ----- -0.123 0.028 0.400 -0.486 ----- RESID 102 (E): -2.767 0.100 0.405 -0.444 1.125 -0.532 RESID 103 (R): 1.787 -0.127 -0.186 -0.007 -0.001 0.279 RESID 104 (N): ----- -0.276 -0.179 1.200 -0.443 ----- RESID 105 (F): 1.895 -0.533 -2.158 2.571 -0.498 -0.522 RESID 106 (V): -4.700 0.232 -0.812 -1.004 3.256 -1.645 RESID 107 (L): -1.500 0.057 -0.852 -0.518 -1.097 0.321 RESID 108 (P): ----- -0.239 0.322 0.557 0.450 ----- RESID 109 (E): 0.056 -0.264 -0.514 -0.697 0.097 -0.286 RESID 110 (E): -1.434 -0.146 -0.198 0.474 0.235 0.325 RESID 111 (I): -2.143 -0.039 -1.671 0.175 0.057 -0.291 RESID 112 (I): -2.433 -0.248 -0.334 -0.659 0.979 -1.242 RESID 113 (Q): -0.783 -0.079 -0.309 -0.648 -0.043 -0.266 RESID 114 (E): -1.488 -0.117 -0.354 -0.161 -0.020 -0.078 RESID 115 (V): -1.248 -0.011 -0.444 -0.567 0.782 -0.573 RESID 116 (R): -0.797 0.084 -1.039 -1.032 0.427 0.183 RESID 117 (E): 1.779 -0.022 -0.525 0.094 -0.640 0.094 RESID 118 (G): 0.346 ----- -0.760 -0.155 ----- -0.011 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 40 Average Difference: -0.071 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 52 Average Difference: 0.059 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 44 Average Difference: 0.479 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 52 Average Difference: 0.500 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 50 Average Difference: -0.369 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 40 Average Difference: 0.122 +/- 0.469 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.584 0.136 RESID 67 (N): C 174.900 174.900 175.288 -0.388 RESID 67 (N): CA 53.300 53.300 54.598 -1.298 RESID 67 (N): CB 39.010 39.010 38.748 0.262 RESID 68 (A): HA 4.260 4.260 4.272 -0.012 RESID 68 (A): C 178.060 178.060 177.033 1.027 RESID 68 (A): CA 52.930 52.930 52.407 0.523 RESID 68 (A): CB 19.180 19.180 17.214 1.966 RESID 69 (G): N 107.810 107.810 112.628 -4.818 RESID 69 (G): C 174.050 174.050 174.532 -0.482 RESID 69 (G): CA 45.420 45.420 45.049 0.371 RESID 69 (G): H 8.280 8.280 7.972 0.308 RESID 70 (R): N 120.290 120.290 118.983 1.307 RESID 70 (R): HA 4.300 4.300 4.437 -0.137 RESID 70 (R): C 176.090 176.090 176.832 -0.742 RESID 70 (R): CA 55.980 55.980 55.916 0.064 RESID 70 (R): CB 30.980 30.980 29.896 1.084 RESID 70 (R): H 8.010 8.010 8.722 -0.712 RESID 71 (Q): N 121.910 121.910 119.789 2.121 RESID 71 (Q): HA 4.330 4.330 4.400 -0.070 RESID 71 (Q): C 175.540 175.540 174.892 0.648 RESID 71 (Q): CA 55.700 55.700 54.967 0.733 RESID 71 (Q): CB 29.710 29.710 29.622 0.088 RESID 71 (Q): H 8.380 8.380 7.752 0.628 RESID 72 (V): N 122.230 122.230 117.345 4.885 RESID 72 (V): HA 4.370 4.370 4.462 -0.092 RESID 72 (V): C 174.410 174.410 174.890 -0.480 RESID 72 (V): CA 59.700 59.700 59.238 0.462 RESID 72 (V): CB 32.700 32.700 31.972 0.728 RESID 72 (V): H 8.100 8.100 8.187 -0.087 RESID 73 (P): HA 4.360 4.360 4.544 -0.184 RESID 73 (P): C 176.720 176.720 175.964 0.756 RESID 73 (P): CA 63.390 63.390 63.300 0.090 RESID 73 (P): CB 32.180 32.180 32.237 -0.057 RESID 74 (S): N 115.590 115.590 113.328 2.262 RESID 74 (S): HA 4.290 4.290 4.524 -0.234 RESID 74 (S): C 174.570 174.570 174.637 -0.067 RESID 74 (S): CA 58.800 58.800 55.951 2.849 RESID 74 (S): CB 63.850 63.850 64.099 -0.249 RESID 74 (S): H 8.280 8.280 7.515 0.765 RESID 75 (K): N 122.790 122.790 121.819 0.971 RESID 75 (K): HA 4.280 4.280 3.847 0.433 RESID 75 (K): C 176.260 176.260 177.897 -1.637 RESID 75 (K): CA 56.720 56.720 59.017 -2.297 RESID 75 (K): CB 33.270 33.270 30.491 2.779 RESID 75 (K): H 8.160 8.160 8.843 -0.683 RESID 76 (V): N 120.200 120.200 120.941 -0.741 RESID 76 (V): HA 3.990 3.990 3.603 0.388 RESID 76 (V): CA 62.880 62.880 65.731 -2.851 RESID 76 (V): CB 32.610 32.610 31.399 1.211 RESID 76 (V): H 8.050 8.050 8.021 0.029 RESID 77 (I): HA 3.900 3.900 3.898 0.002 RESID 77 (I): CA 62.370 62.370 62.221 0.149 RESID 77 (I): CB 38.290 38.290 37.378 0.912 RESID 78 (W): HA 4.600 4.600 4.369 0.231 RESID 78 (W): CA 57.380 57.380 58.080 -0.700 RESID 78 (W): CB 29.680 29.680 29.212 0.468 RESID 79 (D): HA 4.430 4.430 4.077 0.353 RESID 79 (D): CA 55.600 55.600 57.341 -1.741 RESID 79 (D): CB 40.930 40.930 40.548 0.382 RESID 80 (H): HA 4.450 4.450 4.324 0.126 RESID 80 (H): CA 57.410 57.410 58.707 -1.297 RESID 80 (H): CB 30.100 30.100 29.886 0.214 RESID 81 (L): N 120.800 120.800 120.202 0.598 RESID 81 (L): HA 4.150 4.150 4.150 -0.000 RESID 81 (L): C 177.720 177.720 178.360 -0.640 RESID 81 (L): CA 56.450 56.450 57.651 -1.202 RESID 81 (L): CB 42.020 42.020 41.776 0.244 RESID 81 (L): H 8.060 8.060 7.957 0.103 RESID 82 (S): N 114.200 114.200 113.919 0.281 RESID 82 (S): HA 4.280 4.280 4.279 0.001 RESID 82 (S): C 175.270 175.270 176.577 -1.307 RESID 82 (S): CA 59.770 59.770 62.310 -2.540 RESID 82 (S): CB 63.510 63.510 63.053 0.457 RESID 82 (S): H 8.130 8.130 7.906 0.224 RESID 83 (T): N 114.090 114.090 117.935 -3.845 RESID 83 (T): HA 4.270 4.270 4.116 0.154 RESID 83 (T): C 175.080 175.080 177.042 -1.962 RESID 83 (T): CA 62.800 62.800 65.866 -3.066 RESID 83 (T): CB 69.590 69.590 68.757 0.833 RESID 83 (T): H 7.850 7.850 8.244 -0.394 RESID 84 (M): N 120.600 120.600 118.884 1.716 RESID 84 (M): HA 4.250 4.250 4.374 -0.124 RESID 84 (M): C 175.990 175.990 176.922 -0.932 RESID 84 (M): CA 56.700 56.700 58.276 -1.577 RESID 84 (M): CB 33.060 33.060 32.856 0.204 RESID 84 (M): H 7.950 7.950 8.102 -0.152 RESID 85 (Y): N 118.980 118.980 118.717 0.263 RESID 85 (Y): HA 4.460 4.460 4.669 -0.209 RESID 85 (Y): C 175.490 175.490 175.168 0.322 RESID 85 (Y): CA 58.160 58.160 58.758 -0.598 RESID 85 (Y): CB 38.980 38.980 40.148 -1.168 RESID 85 (Y): H 7.810 7.810 7.715 0.095 RESID 86 (D): N 120.810 120.810 116.795 4.015 RESID 86 (D): HA 4.520 4.520 4.209 0.311 RESID 86 (D): C 176.580 176.580 176.371 0.209 RESID 86 (D): CA 54.480 54.480 55.749 -1.270 RESID 86 (D): CB 41.100 41.100 38.636 2.464 RESID 86 (D): H 8.060 8.060 8.359 -0.299 RESID 87 (M): N 120.410 120.410 118.374 2.036 RESID 87 (M): HA 4.290 4.290 4.317 -0.027 RESID 87 (M): C 176.840 176.840 176.420 0.420 RESID 87 (M): CA 56.410 56.410 58.043 -1.633 RESID 87 (M): CB 32.690 32.690 32.443 0.247 RESID 87 (M): H 8.140 8.140 8.131 0.009 RESID 88 (Q): N 119.480 119.480 119.502 -0.022 RESID 88 (Q): HA 4.150 4.150 4.287 -0.137 RESID 88 (Q): C 176.180 176.180 177.790 -1.610 RESID 88 (Q): CA 56.980 56.980 58.831 -1.851 RESID 88 (Q): CB 29.020 29.020 26.979 2.041 RESID 88 (Q): H 8.190 8.190 7.962 0.228 RESID 89 (A): N 123.000 123.000 122.292 0.708 RESID 89 (A): HA 4.210 4.210 4.501 -0.291 RESID 89 (A): C 177.920 177.920 179.414 -1.494 RESID 89 (A): CA 52.820 52.820 54.475 -1.655 RESID 89 (A): CB 19.040 19.040 18.434 0.606 RESID 89 (A): H 7.940 7.940 7.689 0.251 RESID 90 (L): N 119.700 119.700 118.589 1.111 RESID 90 (L): HA 4.170 4.170 4.128 0.042 RESID 90 (L): C 177.380 177.380 179.021 -1.641 RESID 90 (L): CA 55.710 55.710 57.665 -1.955 RESID 90 (L): CB 42.300 42.300 41.480 0.820 RESID 90 (L): H 7.840 7.840 7.422 0.418 RESID 91 (H): N 118.220 118.220 118.772 -0.552 RESID 91 (H): HA 4.550 4.550 4.730 -0.180 RESID 91 (H): C 175.270 175.270 176.794 -1.524 RESID 91 (H): CA 56.320 56.320 58.365 -2.045 RESID 91 (H): CB 30.250 30.250 30.453 -0.204 RESID 91 (H): H 8.150 8.150 8.717 -0.567 RESID 92 (E): N 121.200 121.200 118.489 2.711 RESID 92 (E): HA 4.170 4.170 3.692 0.478 RESID 92 (E): C 176.470 176.470 178.069 -1.599 RESID 92 (E): CA 57.320 57.320 58.305 -0.985 RESID 92 (E): CB 30.150 30.150 29.132 1.018 RESID 92 (E): H 8.240 8.240 8.051 0.189 RESID 93 (S): N 115.230 115.230 115.327 -0.097 RESID 93 (S): HA 4.370 4.370 4.326 0.044 RESID 93 (S): C 174.290 174.290 175.083 -0.793 RESID 93 (S): CA 58.730 58.730 60.525 -1.795 RESID 93 (S): CB 63.940 63.940 64.133 -0.193 RESID 93 (S): H 8.120 8.120 7.758 0.362 RESID 94 (E): N 121.920 121.920 120.875 1.045 RESID 94 (E): HA 4.250 4.250 4.581 -0.331 RESID 94 (E): C 176.000 176.000 175.297 0.703 RESID 94 (E): CA 56.800 56.800 54.136 2.664 RESID 94 (E): CB 30.450 30.450 29.210 1.240 RESID 94 (E): H 8.270 8.270 7.938 0.332 RESID 95 (I): N 120.000 120.000 123.678 -3.678 RESID 95 (I): HA 4.090 4.090 4.174 -0.084 RESID 95 (I): C 175.570 175.570 176.343 -0.773 RESID 95 (I): CA 60.900 60.900 61.294 -0.394 RESID 95 (I): CB 38.790 38.790 39.262 -0.472 RESID 95 (I): H 7.850 7.850 8.372 -0.522 RESID 96 (L): N 126.350 126.350 128.622 -2.272 RESID 96 (L): HA 4.470 4.470 4.624 -0.154 RESID 96 (L): CA 52.610 52.610 52.213 0.397 RESID 96 (L): CB 42.210 42.210 42.973 -0.763 RESID 96 (L): H 8.050 8.050 8.756 -0.706 RESID 97 (P): HA 4.340 4.340 4.702 -0.362 RESID 97 (P): C 175.300 175.300 176.358 -1.058 RESID 97 (P): CA 63.220 63.220 62.188 1.032 RESID 97 (P): CB 31.660 31.660 32.095 -0.435 RESID 98 (F): N 117.600 117.600 122.924 -5.324 RESID 98 (F): HA 4.550 4.550 4.445 0.105 RESID 98 (F): CA 53.510 53.510 57.249 -3.739 RESID 98 (F): CB 39.120 39.120 37.898 1.222 RESID 98 (F): H 7.100 7.100 8.179 -1.079 RESID 99 (P): HA 4.180 4.180 4.579 -0.399 RESID 99 (P): C 175.650 175.650 175.763 -0.113 RESID 99 (P): CA 62.990 62.990 62.468 0.522 RESID 99 (P): CB 31.530 31.530 31.292 0.238 RESID 100 (N): N 119.390 119.390 119.418 -0.028 RESID 100 (N): HA 4.960 4.960 4.558 0.402 RESID 100 (N): CA 50.970 50.970 52.209 -1.239 RESID 100 (N): CB 39.450 39.450 38.163 1.287 RESID 100 (N): H 8.120 8.120 7.993 0.127 RESID 101 (P): HA 4.380 4.380 4.558 -0.178 RESID 101 (P): C 175.700 175.700 176.378 -0.678 RESID 101 (P): CA 62.880 62.880 62.134 0.746 RESID 101 (P): CB 32.060 32.060 32.482 -0.422 RESID 102 (E): N 118.390 118.390 120.277 -1.887 RESID 102 (E): HA 4.350 4.350 4.246 0.104 RESID 102 (E): C 176.670 176.670 176.157 0.513 RESID 102 (E): CA 56.740 56.740 57.085 -0.345 RESID 102 (E): CB 30.140 30.140 29.587 0.552 RESID 102 (E): H 8.080 8.080 8.480 -0.400 RESID 103 (R): N 126.310 126.310 123.124 3.186 RESID 103 (R): HA 4.470 4.470 4.565 -0.095 RESID 103 (R): C 175.430 175.430 175.505 -0.075 RESID 103 (R): CA 54.990 54.990 54.816 0.174 RESID 103 (R): CB 32.720 32.720 32.551 0.169 RESID 103 (R): H 8.740 8.740 8.529 0.211 RESID 104 (N): HA 4.600 4.600 4.892 -0.292 RESID 104 (N): C 174.960 174.960 174.592 0.368 RESID 104 (N): CA 53.930 53.930 52.715 1.215 RESID 104 (N): CB 38.700 38.700 38.270 0.430 RESID 105 (F): N 125.700 125.700 126.668 -0.968 RESID 105 (F): HA 3.950 3.950 4.438 -0.488 RESID 105 (F): C 172.900 172.900 174.948 -2.048 RESID 105 (F): CA 60.290 60.290 58.069 2.221 RESID 105 (F): CB 38.290 38.290 39.095 -0.805 RESID 105 (F): H 8.140 8.140 8.595 -0.455 RESID 106 (V): N 123.790 123.790 128.593 -4.803 RESID 106 (V): HA 4.170 4.170 4.039 0.131 RESID 106 (V): C 174.210 174.210 174.745 -0.535 RESID 106 (V): CA 60.190 60.190 60.792 -0.602 RESID 106 (V): CB 35.500 35.500 33.162 2.338 RESID 106 (V): H 6.160 6.160 7.963 -1.804 RESID 107 (L): N 128.500 128.500 130.187 -1.687 RESID 107 (L): HA 4.250 4.250 4.202 0.048 RESID 107 (L): C 174.180 174.180 175.055 -0.875 RESID 107 (L): CA 51.830 51.830 52.842 -1.012 RESID 107 (L): CB 41.760 41.760 42.323 -0.563 RESID 107 (L): H 8.340 8.340 8.129 0.211 RESID 108 (P): HA 4.160 4.160 4.379 -0.219 RESID 108 (P): C 177.530 177.530 177.467 0.063 RESID 108 (P): CA 63.450 63.450 62.956 0.494 RESID 108 (P): CB 32.660 32.660 32.443 0.217 RESID 109 (E): N 125.820 125.820 125.458 0.362 RESID 109 (E): HA 3.650 3.650 3.855 -0.205 RESID 109 (E): C 177.820 177.820 178.559 -0.739 RESID 109 (E): CA 59.360 59.360 60.112 -0.752 RESID 109 (E): CB 29.480 29.480 29.586 -0.106 RESID 109 (E): H 8.630 8.630 8.897 -0.267 RESID 110 (E): N 116.980 116.980 118.778 -1.798 RESID 110 (E): HA 3.980 3.980 4.089 -0.109 RESID 110 (E): C 178.710 178.710 178.781 -0.071 RESID 110 (E): CA 59.540 59.540 59.023 0.517 RESID 110 (E): CB 28.780 28.780 28.844 -0.064 RESID 110 (E): H 9.270 9.270 8.873 0.397 RESID 111 (I): N 118.810 118.810 120.727 -1.917 RESID 111 (I): HA 3.770 3.770 3.890 -0.120 RESID 111 (I): C 176.420 176.420 178.261 -1.841 RESID 111 (I): CA 64.560 64.560 64.491 0.069 RESID 111 (I): CB 38.020 38.020 38.241 -0.221 RESID 111 (I): H 7.170 7.170 7.465 -0.295 RESID 112 (I): N 118.480 118.480 120.966 -2.486 RESID 112 (I): HA 3.240 3.240 3.519 -0.279 RESID 112 (I): C 177.830 177.830 178.349 -0.519 RESID 112 (I): CA 65.330 65.330 65.709 -0.379 RESID 112 (I): CB 38.520 38.520 37.438 1.083 RESID 112 (I): H 6.530 6.530 7.554 -1.024 RESID 113 (Q): N 116.720 116.720 117.191 -0.471 RESID 113 (Q): HA 3.870 3.870 4.006 -0.136 RESID 113 (Q): C 178.040 178.040 178.511 -0.471 RESID 113 (Q): CA 58.590 58.590 58.266 0.324 RESID 113 (Q): CB 28.450 28.450 27.791 0.659 RESID 113 (Q): H 8.210 8.210 8.529 -0.319 RESID 114 (E): N 118.710 118.710 120.815 -2.105 RESID 114 (E): HA 3.940 3.940 4.018 -0.078 RESID 114 (E): C 178.790 178.790 179.159 -0.369 RESID 114 (E): CA 59.110 59.110 59.597 -0.487 RESID 114 (E): CB 29.680 29.680 29.466 0.214 RESID 114 (E): H 7.700 7.700 7.882 -0.182 RESID 115 (V): N 118.090 118.090 119.536 -1.446 RESID 115 (V): HA 3.750 3.750 3.769 -0.019 RESID 115 (V): C 177.860 177.860 178.171 -0.311 RESID 115 (V): CA 65.170 65.170 66.202 -1.032 RESID 115 (V): CB 32.590 32.590 31.811 0.779 RESID 115 (V): H 7.600 7.600 8.205 -0.605 RESID 116 (R): N 118.410 118.410 118.903 -0.493 RESID 116 (R): HA 4.160 4.160 4.104 0.056 RESID 116 (R): C 177.430 177.430 178.609 -1.179 RESID 116 (R): CA 57.740 57.740 58.948 -1.208 RESID 116 (R): CB 30.720 30.720 30.404 0.316 RESID 116 (R): H 8.300 8.300 8.002 0.298 RESID 117 (E): N 118.300 118.300 118.008 0.292 RESID 117 (E): HA 4.260 4.260 4.267 -0.007 RESID 117 (E): C 177.150 177.150 178.827 -1.677 RESID 117 (E): CA 57.090 57.090 57.936 -0.846 RESID 117 (E): CB 30.110 30.110 29.941 0.169 RESID 117 (E): H 8.000 8.000 8.401 -0.401 RESID 118 (G): N 109.170 109.170 107.889 1.281 RESID 118 (G): C 173.440 173.440 173.571 -0.131 RESID 118 (G): CA 45.880 45.880 44.953 0.928 RESID 118 (G): H 7.930 7.930 8.066 -0.136 N HA C CA CB H RESID 68 (A): ----- -0.012 1.027 0.523 1.966 ----- RESID 69 (G): -4.818 ----- -0.482 0.371 ----- 0.308 RESID 70 (R): 1.307 -0.137 -0.742 0.064 1.084 -0.712 RESID 71 (Q): 2.121 -0.070 0.648 0.733 0.088 0.628 RESID 72 (V): 4.885 -0.092 -0.480 0.462 0.728 -0.087 RESID 73 (P): ----- -0.184 0.756 0.090 -0.057 ----- RESID 74 (S): 2.262 -0.234 -0.067 2.849 -0.249 0.765 RESID 75 (K): 0.971 0.433 -1.637 -2.297 2.779 -0.683 RESID 76 (V): -0.741 0.388 ----- -2.851 1.211 0.029 RESID 77 (I): ----- 0.002 ----- 0.149 0.912 ----- RESID 78 (W): ----- 0.231 ----- -0.700 0.468 ----- RESID 79 (D): ----- 0.353 ----- -1.741 0.382 ----- RESID 80 (H): ----- 0.126 ----- -1.297 0.214 ----- RESID 81 (L): 0.598 -0.000 -0.640 -1.202 0.244 0.103 RESID 82 (S): 0.281 0.001 -1.307 -2.540 0.457 0.224 RESID 83 (T): -3.845 0.154 -1.962 -3.066 0.833 -0.394 RESID 84 (M): 1.716 -0.124 -0.932 -1.577 0.204 -0.152 RESID 85 (Y): 0.263 -0.209 0.322 -0.598 -1.168 0.095 RESID 86 (D): 4.015 0.311 0.209 -1.270 2.464 -0.299 RESID 87 (M): 2.036 -0.027 0.420 -1.633 0.247 0.009 RESID 88 (Q): -0.022 -0.137 -1.610 -1.851 2.041 0.228 RESID 89 (A): 0.708 -0.291 -1.494 -1.655 0.606 0.251 RESID 90 (L): 1.111 0.042 -1.641 -1.955 0.820 0.418 RESID 91 (H): -0.552 -0.180 -1.524 -2.045 -0.204 -0.567 RESID 92 (E): 2.711 0.478 -1.599 -0.985 1.018 0.189 RESID 93 (S): -0.097 0.044 -0.793 -1.795 -0.193 0.362 RESID 94 (E): 1.045 -0.331 0.703 2.664 1.240 0.332 RESID 95 (I): -3.678 -0.084 -0.773 -0.394 -0.472 -0.522 RESID 96 (L): -2.272 -0.154 ----- 0.397 -0.763 -0.706 RESID 97 (P): ----- -0.362 -1.058 1.032 -0.435 ----- RESID 98 (F): -5.324 0.105 ----- -3.739 1.222 -1.079 RESID 99 (P): ----- -0.399 -0.113 0.522 0.238 ----- RESID 100 (N): -0.028 0.402 ----- -1.239 1.287 0.127 RESID 101 (P): ----- -0.178 -0.678 0.746 -0.422 ----- RESID 102 (E): -1.887 0.104 0.513 -0.345 0.552 -0.400 RESID 103 (R): 3.186 -0.095 -0.075 0.174 0.169 0.211 RESID 104 (N): ----- -0.292 0.368 1.215 0.430 ----- RESID 105 (F): -0.968 -0.488 -2.048 2.221 -0.805 -0.455 RESID 106 (V): -4.803 0.131 -0.535 -0.602 2.338 -1.804 RESID 107 (L): -1.687 0.048 -0.875 -1.012 -0.563 0.211 RESID 108 (P): ----- -0.219 0.063 0.494 0.217 ----- RESID 109 (E): 0.362 -0.205 -0.739 -0.752 -0.106 -0.267 RESID 110 (E): -1.798 -0.109 -0.071 0.517 -0.064 0.397 RESID 111 (I): -1.917 -0.120 -1.841 0.069 -0.221 -0.295 RESID 112 (I): -2.486 -0.279 -0.519 -0.379 1.083 -1.024 RESID 113 (Q): -0.471 -0.136 -0.471 0.324 0.659 -0.319 RESID 114 (E): -2.105 -0.078 -0.369 -0.487 0.214 -0.182 RESID 115 (V): -1.446 -0.019 -0.311 -1.032 0.779 -0.605 RESID 116 (R): -0.493 0.056 -1.179 -1.208 0.316 0.298 RESID 117 (E): 0.292 -0.007 -1.677 -0.846 0.169 -0.401 RESID 118 (G): 1.281 ----- -0.131 0.928 ----- -0.136 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 40 Average Difference: 0.257 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 52 Average Difference: 0.033 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 44 Average Difference: 0.585 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 52 Average Difference: 0.535 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 50 Average Difference: -0.484 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 40 Average Difference: 0.148 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.815 -0.095 RESID 67 (N): C 174.900 174.900 174.629 0.271 RESID 67 (N): CA 53.300 53.300 53.117 0.183 RESID 67 (N): CB 39.010 39.010 38.785 0.225 RESID 68 (A): HA 4.260 4.260 4.320 -0.060 RESID 68 (A): C 178.060 178.060 178.584 -0.524 RESID 68 (A): CA 52.930 52.930 52.996 -0.066 RESID 68 (A): CB 19.180 19.180 19.411 -0.231 RESID 69 (G): N 107.810 107.810 108.210 -0.400 RESID 69 (G): C 174.050 174.050 173.600 0.450 RESID 69 (G): CA 45.420 45.420 44.217 1.203 RESID 69 (G): H 8.280 8.280 8.231 0.049 RESID 70 (R): N 120.290 120.290 123.476 -3.186 RESID 70 (R): HA 4.300 4.300 4.154 0.146 RESID 70 (R): C 176.090 176.090 176.367 -0.277 RESID 70 (R): CA 55.980 55.980 55.792 0.188 RESID 70 (R): CB 30.980 30.980 29.598 1.382 RESID 70 (R): H 8.010 8.010 7.751 0.259 RESID 71 (Q): N 121.910 121.910 124.623 -2.713 RESID 71 (Q): HA 4.330 4.330 4.341 -0.011 RESID 71 (Q): C 175.540 175.540 175.947 -0.407 RESID 71 (Q): CA 55.700 55.700 55.288 0.413 RESID 71 (Q): CB 29.710 29.710 29.700 0.010 RESID 71 (Q): H 8.380 8.380 8.227 0.153 RESID 72 (V): N 122.230 122.230 118.239 3.991 RESID 72 (V): HA 4.370 4.370 4.237 0.133 RESID 72 (V): C 174.410 174.410 175.327 -0.917 RESID 72 (V): CA 59.700 59.700 60.837 -1.137 RESID 72 (V): CB 32.700 32.700 31.663 1.037 RESID 72 (V): H 8.100 8.100 8.339 -0.239 RESID 73 (P): HA 4.360 4.360 4.326 0.034 RESID 73 (P): C 176.720 176.720 176.599 0.121 RESID 73 (P): CA 63.390 63.390 63.857 -0.467 RESID 73 (P): CB 32.180 32.180 32.022 0.158 RESID 74 (S): N 115.590 115.590 115.599 -0.009 RESID 74 (S): HA 4.290 4.290 4.264 0.026 RESID 74 (S): C 174.570 174.570 175.374 -0.804 RESID 74 (S): CA 58.800 58.800 59.041 -0.241 RESID 74 (S): CB 63.850 63.850 63.838 0.012 RESID 74 (S): H 8.280 8.280 7.924 0.356 RESID 75 (K): N 122.790 122.790 120.998 1.792 RESID 75 (K): HA 4.280 4.280 3.734 0.546 RESID 75 (K): C 176.260 176.260 176.902 -0.642 RESID 75 (K): CA 56.720 56.720 58.998 -2.279 RESID 75 (K): CB 33.270 33.270 30.895 2.374 RESID 75 (K): H 8.160 8.160 8.963 -0.803 RESID 76 (V): N 120.200 120.200 115.243 4.957 RESID 76 (V): HA 3.990 3.990 3.588 0.402 RESID 76 (V): CA 62.880 62.880 65.460 -2.580 RESID 76 (V): CB 32.610 32.610 31.466 1.144 RESID 76 (V): H 8.050 8.050 7.755 0.295 RESID 77 (I): HA 3.900 3.900 3.706 0.194 RESID 77 (I): CA 62.370 62.370 64.484 -2.114 RESID 77 (I): CB 38.290 38.290 37.151 1.139 RESID 78 (W): HA 4.600 4.600 4.382 0.218 RESID 78 (W): CA 57.380 57.380 57.218 0.163 RESID 78 (W): CB 29.680 29.680 28.751 0.929 RESID 79 (D): HA 4.430 4.430 4.389 0.041 RESID 79 (D): CA 55.600 55.600 56.869 -1.269 RESID 79 (D): CB 40.930 40.930 40.539 0.391 RESID 80 (H): HA 4.450 4.450 4.399 0.051 RESID 80 (H): CA 57.410 57.410 58.863 -1.453 RESID 80 (H): CB 30.100 30.100 29.990 0.110 RESID 81 (L): N 120.800 120.800 119.017 1.783 RESID 81 (L): HA 4.150 4.150 4.157 -0.007 RESID 81 (L): C 177.720 177.720 178.278 -0.558 RESID 81 (L): CA 56.450 56.450 57.723 -1.273 RESID 81 (L): CB 42.020 42.020 42.263 -0.242 RESID 81 (L): H 8.060 8.060 7.953 0.107 RESID 82 (S): N 114.200 114.200 113.534 0.666 RESID 82 (S): HA 4.280 4.280 4.389 -0.109 RESID 82 (S): C 175.270 175.270 176.912 -1.642 RESID 82 (S): CA 59.770 59.770 61.241 -1.471 RESID 82 (S): CB 63.510 63.510 63.461 0.049 RESID 82 (S): H 8.130 8.130 7.752 0.378 RESID 83 (T): N 114.090 114.090 117.084 -2.994 RESID 83 (T): HA 4.270 4.270 4.220 0.050 RESID 83 (T): C 175.080 175.080 176.468 -1.388 RESID 83 (T): CA 62.800 62.800 65.372 -2.572 RESID 83 (T): CB 69.590 69.590 68.917 0.673 RESID 83 (T): H 7.850 7.850 8.486 -0.636 RESID 84 (M): N 120.600 120.600 117.662 2.938 RESID 84 (M): HA 4.250 4.250 4.488 -0.238 RESID 84 (M): C 175.990 175.990 176.351 -0.361 RESID 84 (M): CA 56.700 56.700 57.347 -0.647 RESID 84 (M): CB 33.060 33.060 33.266 -0.205 RESID 84 (M): H 7.950 7.950 8.031 -0.081 RESID 85 (Y): N 118.980 118.980 118.293 0.687 RESID 85 (Y): HA 4.460 4.460 4.700 -0.240 RESID 85 (Y): C 175.490 175.490 174.997 0.493 RESID 85 (Y): CA 58.160 58.160 58.885 -0.725 RESID 85 (Y): CB 38.980 38.980 40.536 -1.556 RESID 85 (Y): H 7.810 7.810 8.235 -0.425 RESID 86 (D): N 120.810 120.810 118.377 2.433 RESID 86 (D): HA 4.520 4.520 4.249 0.271 RESID 86 (D): C 176.580 176.580 175.726 0.854 RESID 86 (D): CA 54.480 54.480 55.735 -1.255 RESID 86 (D): CB 41.100 41.100 38.474 2.626 RESID 86 (D): H 8.060 8.060 8.731 -0.671 RESID 87 (M): N 120.410 120.410 117.676 2.734 RESID 87 (M): HA 4.290 4.290 4.296 -0.006 RESID 87 (M): C 176.840 176.840 176.777 0.063 RESID 87 (M): CA 56.410 56.410 57.643 -1.233 RESID 87 (M): CB 32.690 32.690 32.583 0.107 RESID 87 (M): H 8.140 8.140 7.992 0.148 RESID 88 (Q): N 119.480 119.480 119.943 -0.463 RESID 88 (Q): HA 4.150 4.150 3.649 0.501 RESID 88 (Q): C 176.180 176.180 177.830 -1.650 RESID 88 (Q): CA 56.980 56.980 58.653 -1.673 RESID 88 (Q): CB 29.020 29.020 27.686 1.334 RESID 88 (Q): H 8.190 8.190 8.361 -0.171 RESID 89 (A): N 123.000 123.000 121.056 1.944 RESID 89 (A): HA 4.210 4.210 3.941 0.269 RESID 89 (A): C 177.920 177.920 179.602 -1.682 RESID 89 (A): CA 52.820 52.820 54.902 -2.082 RESID 89 (A): CB 19.040 19.040 17.991 1.049 RESID 89 (A): H 7.940 7.940 7.958 -0.018 RESID 90 (L): N 119.700 119.700 116.670 3.030 RESID 90 (L): HA 4.170 4.170 4.108 0.062 RESID 90 (L): C 177.380 177.380 179.661 -2.281 RESID 90 (L): CA 55.710 55.710 57.350 -1.640 RESID 90 (L): CB 42.300 42.300 41.660 0.640 RESID 90 (L): H 7.840 7.840 7.798 0.042 RESID 91 (H): N 118.220 118.220 114.667 3.553 RESID 91 (H): HA 4.550 4.550 4.882 -0.332 RESID 91 (H): C 175.270 175.270 177.090 -1.820 RESID 91 (H): CA 56.320 56.320 56.723 -0.403 RESID 91 (H): CB 30.250 30.250 29.341 0.909 RESID 91 (H): H 8.150 8.150 8.679 -0.529 RESID 92 (E): N 121.200 121.200 119.873 1.327 RESID 92 (E): HA 4.170 4.170 4.238 -0.068 RESID 92 (E): C 176.470 176.470 178.239 -1.769 RESID 92 (E): CA 57.320 57.320 57.872 -0.552 RESID 92 (E): CB 30.150 30.150 29.247 0.902 RESID 92 (E): H 8.240 8.240 7.782 0.458 RESID 93 (S): N 115.230 115.230 113.649 1.581 RESID 93 (S): HA 4.370 4.370 4.377 -0.007 RESID 93 (S): C 174.290 174.290 175.374 -1.084 RESID 93 (S): CA 58.730 58.730 59.563 -0.833 RESID 93 (S): CB 63.940 63.940 63.771 0.169 RESID 93 (S): H 8.120 8.120 7.841 0.279 RESID 94 (E): N 121.920 121.920 121.225 0.695 RESID 94 (E): HA 4.250 4.250 4.551 -0.301 RESID 94 (E): C 176.000 176.000 174.696 1.304 RESID 94 (E): CA 56.800 56.800 55.747 1.053 RESID 94 (E): CB 30.450 30.450 30.719 -0.269 RESID 94 (E): H 8.270 8.270 7.515 0.755 RESID 95 (I): N 120.000 120.000 125.450 -5.450 RESID 95 (I): HA 4.090 4.090 4.462 -0.372 RESID 95 (I): C 175.570 175.570 176.000 -0.430 RESID 95 (I): CA 60.900 60.900 61.126 -0.226 RESID 95 (I): CB 38.790 38.790 38.813 -0.023 RESID 95 (I): H 7.850 7.850 8.275 -0.425 RESID 96 (L): N 126.350 126.350 130.124 -3.774 RESID 96 (L): HA 4.470 4.470 4.871 -0.401 RESID 96 (L): CA 52.610 52.610 51.985 0.625 RESID 96 (L): CB 42.210 42.210 43.171 -0.961 RESID 96 (L): H 8.050 8.050 8.531 -0.481 RESID 97 (P): HA 4.340 4.340 4.507 -0.167 RESID 97 (P): C 175.300 175.300 176.967 -1.667 RESID 97 (P): CA 63.220 63.220 63.346 -0.126 RESID 97 (P): CB 31.660 31.660 32.288 -0.628 RESID 98 (F): N 117.600 117.600 116.407 1.193 RESID 98 (F): HA 4.550 4.550 4.338 0.212 RESID 98 (F): CA 53.510 53.510 56.851 -3.341 RESID 98 (F): CB 39.120 39.120 37.876 1.244 RESID 98 (F): H 7.100 7.100 8.698 -1.598 RESID 99 (P): HA 4.180 4.180 4.557 -0.377 RESID 99 (P): C 175.650 175.650 175.585 0.065 RESID 99 (P): CA 62.990 62.990 62.207 0.783 RESID 99 (P): CB 31.530 31.530 30.251 1.279 RESID 100 (N): N 119.390 119.390 120.885 -1.495 RESID 100 (N): HA 4.960 4.960 4.403 0.557 RESID 100 (N): CA 50.970 50.970 52.344 -1.374 RESID 100 (N): CB 39.450 39.450 39.062 0.389 RESID 100 (N): H 8.120 8.120 7.878 0.242 RESID 101 (P): HA 4.380 4.380 4.483 -0.103 RESID 101 (P): C 175.700 175.700 175.940 -0.240 RESID 101 (P): CA 62.880 62.880 62.572 0.308 RESID 101 (P): CB 32.060 32.060 32.563 -0.503 RESID 102 (E): N 118.390 118.390 120.724 -2.334 RESID 102 (E): HA 4.350 4.350 4.267 0.083 RESID 102 (E): C 176.670 176.670 176.348 0.322 RESID 102 (E): CA 56.740 56.740 56.946 -0.206 RESID 102 (E): CB 30.140 30.140 29.982 0.158 RESID 102 (E): H 8.080 8.080 8.544 -0.464 RESID 103 (R): N 126.310 126.310 124.689 1.621 RESID 103 (R): HA 4.470 4.470 4.485 -0.015 RESID 103 (R): C 175.430 175.430 174.705 0.725 RESID 103 (R): CA 54.990 54.990 55.358 -0.368 RESID 103 (R): CB 32.720 32.720 32.391 0.329 RESID 103 (R): H 8.740 8.740 8.478 0.262 RESID 104 (N): HA 4.600 4.600 5.027 -0.427 RESID 104 (N): C 174.960 174.960 174.791 0.169 RESID 104 (N): CA 53.930 53.930 52.449 1.481 RESID 104 (N): CB 38.700 38.700 39.485 -0.785 RESID 105 (F): N 125.700 125.700 124.410 1.290 RESID 105 (F): HA 3.950 3.950 4.255 -0.305 RESID 105 (F): C 172.900 172.900 175.513 -2.613 RESID 105 (F): CA 60.290 60.290 59.217 1.073 RESID 105 (F): CB 38.290 38.290 39.365 -1.075 RESID 105 (F): H 8.140 8.140 8.704 -0.564 RESID 106 (V): N 123.790 123.790 116.289 7.501 RESID 106 (V): HA 4.170 4.170 3.750 0.420 RESID 106 (V): C 174.210 174.210 174.495 -0.285 RESID 106 (V): CA 60.190 60.190 62.112 -1.922 RESID 106 (V): CB 35.500 35.500 30.601 4.899 RESID 106 (V): H 6.160 6.160 7.788 -1.628 RESID 107 (L): N 128.500 128.500 125.780 2.720 RESID 107 (L): HA 4.250 4.250 4.060 0.190 RESID 107 (L): C 174.180 174.180 175.318 -1.138 RESID 107 (L): CA 51.830 51.830 54.153 -2.323 RESID 107 (L): CB 41.760 41.760 42.228 -0.468 RESID 107 (L): H 8.340 8.340 8.194 0.146 RESID 108 (P): HA 4.160 4.160 4.338 -0.178 RESID 108 (P): C 177.530 177.530 177.505 0.025 RESID 108 (P): CA 63.450 63.450 63.276 0.174 RESID 108 (P): CB 32.660 32.660 32.203 0.457 RESID 109 (E): N 125.820 125.820 125.568 0.252 RESID 109 (E): HA 3.650 3.650 3.884 -0.234 RESID 109 (E): C 177.820 177.820 178.051 -0.231 RESID 109 (E): CA 59.360 59.360 59.646 -0.286 RESID 109 (E): CB 29.480 29.480 29.680 -0.200 RESID 109 (E): H 8.630 8.630 9.018 -0.389 RESID 110 (E): N 116.980 116.980 117.605 -0.625 RESID 110 (E): HA 3.980 3.980 4.263 -0.283 RESID 110 (E): C 178.710 178.710 178.684 0.026 RESID 110 (E): CA 59.540 59.540 59.022 0.518 RESID 110 (E): CB 28.780 28.780 29.029 -0.249 RESID 110 (E): H 9.270 9.270 8.786 0.484 RESID 111 (I): N 118.810 118.810 120.277 -1.467 RESID 111 (I): HA 3.770 3.770 3.834 -0.064 RESID 111 (I): C 176.420 176.420 178.010 -1.590 RESID 111 (I): CA 64.560 64.560 64.539 0.021 RESID 111 (I): CB 38.020 38.020 38.062 -0.042 RESID 111 (I): H 7.170 7.170 7.371 -0.201 RESID 112 (I): N 118.480 118.480 120.529 -2.049 RESID 112 (I): HA 3.240 3.240 3.536 -0.296 RESID 112 (I): C 177.830 177.830 177.965 -0.135 RESID 112 (I): CA 65.330 65.330 65.564 -0.234 RESID 112 (I): CB 38.520 38.520 37.568 0.952 RESID 112 (I): H 6.530 6.530 7.517 -0.987 RESID 113 (Q): N 116.720 116.720 117.655 -0.935 RESID 113 (Q): HA 3.870 3.870 4.042 -0.172 RESID 113 (Q): C 178.040 178.040 178.623 -0.583 RESID 113 (Q): CA 58.590 58.590 58.655 -0.065 RESID 113 (Q): CB 28.450 28.450 28.135 0.315 RESID 113 (Q): H 8.210 8.210 8.608 -0.398 RESID 114 (E): N 118.710 118.710 121.295 -2.585 RESID 114 (E): HA 3.940 3.940 4.104 -0.164 RESID 114 (E): C 178.790 178.790 178.948 -0.158 RESID 114 (E): CA 59.110 59.110 59.191 -0.082 RESID 114 (E): CB 29.680 29.680 29.783 -0.103 RESID 114 (E): H 7.700 7.700 7.758 -0.058 RESID 115 (V): N 118.090 118.090 119.624 -1.534 RESID 115 (V): HA 3.750 3.750 3.800 -0.050 RESID 115 (V): C 177.860 177.860 178.142 -0.282 RESID 115 (V): CA 65.170 65.170 66.089 -0.919 RESID 115 (V): CB 32.590 32.590 31.525 1.065 RESID 115 (V): H 7.600 7.600 8.093 -0.493 RESID 116 (R): N 118.410 118.410 119.320 -0.910 RESID 116 (R): HA 4.160 4.160 4.095 0.065 RESID 116 (R): C 177.430 177.430 178.308 -0.878 RESID 116 (R): CA 57.740 57.740 59.500 -1.760 RESID 116 (R): CB 30.720 30.720 30.415 0.305 RESID 116 (R): H 8.300 8.300 8.371 -0.071 RESID 117 (E): N 118.300 118.300 116.902 1.398 RESID 117 (E): HA 4.260 4.260 4.461 -0.201 RESID 117 (E): C 177.150 177.150 176.443 0.707 RESID 117 (E): CA 57.090 57.090 55.543 1.547 RESID 117 (E): CB 30.110 30.110 30.196 -0.086 RESID 117 (E): H 8.000 8.000 7.764 0.236 RESID 118 (G): N 109.170 109.170 109.845 -0.675 RESID 118 (G): C 173.440 173.440 173.489 -0.049 RESID 118 (G): CA 45.880 45.880 44.820 1.060 RESID 118 (G): H 7.930 7.930 8.132 -0.202 N HA C CA CB H RESID 68 (A): ----- -0.060 -0.524 -0.066 -0.231 ----- RESID 69 (G): -0.400 ----- 0.450 1.203 ----- 0.049 RESID 70 (R): -3.186 0.146 -0.277 0.188 1.382 0.259 RESID 71 (Q): -2.713 -0.011 -0.407 0.413 0.010 0.153 RESID 72 (V): 3.991 0.133 -0.917 -1.137 1.037 -0.239 RESID 73 (P): ----- 0.034 0.121 -0.467 0.158 ----- RESID 74 (S): -0.009 0.026 -0.804 -0.241 0.012 0.356 RESID 75 (K): 1.792 0.546 -0.642 -2.279 2.374 -0.803 RESID 76 (V): 4.957 0.402 ----- -2.580 1.144 0.295 RESID 77 (I): ----- 0.194 ----- -2.114 1.139 ----- RESID 78 (W): ----- 0.218 ----- 0.163 0.929 ----- RESID 79 (D): ----- 0.041 ----- -1.269 0.391 ----- RESID 80 (H): ----- 0.051 ----- -1.453 0.110 ----- RESID 81 (L): 1.783 -0.007 -0.558 -1.273 -0.242 0.107 RESID 82 (S): 0.666 -0.109 -1.642 -1.471 0.049 0.378 RESID 83 (T): -2.994 0.050 -1.388 -2.572 0.673 -0.636 RESID 84 (M): 2.938 -0.238 -0.361 -0.647 -0.205 -0.081 RESID 85 (Y): 0.687 -0.240 0.493 -0.725 -1.556 -0.425 RESID 86 (D): 2.433 0.271 0.854 -1.255 2.626 -0.671 RESID 87 (M): 2.734 -0.006 0.063 -1.233 0.107 0.148 RESID 88 (Q): -0.463 0.501 -1.650 -1.673 1.334 -0.171 RESID 89 (A): 1.944 0.269 -1.682 -2.082 1.049 -0.018 RESID 90 (L): 3.030 0.062 -2.281 -1.640 0.640 0.042 RESID 91 (H): 3.553 -0.332 -1.820 -0.403 0.909 -0.529 RESID 92 (E): 1.327 -0.068 -1.769 -0.552 0.902 0.458 RESID 93 (S): 1.581 -0.007 -1.084 -0.833 0.169 0.279 RESID 94 (E): 0.695 -0.301 1.304 1.053 -0.269 0.755 RESID 95 (I): -5.450 -0.372 -0.430 -0.226 -0.023 -0.425 RESID 96 (L): -3.774 -0.401 ----- 0.625 -0.961 -0.481 RESID 97 (P): ----- -0.167 -1.667 -0.126 -0.628 ----- RESID 98 (F): 1.193 0.212 ----- -3.341 1.244 -1.598 RESID 99 (P): ----- -0.377 0.065 0.783 1.279 ----- RESID 100 (N): -1.495 0.557 ----- -1.374 0.389 0.242 RESID 101 (P): ----- -0.103 -0.240 0.308 -0.503 ----- RESID 102 (E): -2.334 0.083 0.322 -0.206 0.158 -0.464 RESID 103 (R): 1.621 -0.015 0.725 -0.368 0.329 0.262 RESID 104 (N): ----- -0.427 0.169 1.481 -0.785 ----- RESID 105 (F): 1.290 -0.305 -2.613 1.073 -1.075 -0.564 RESID 106 (V): 7.501 0.420 -0.285 -1.922 4.899 -1.628 RESID 107 (L): 2.720 0.190 -1.138 -2.323 -0.468 0.146 RESID 108 (P): ----- -0.178 0.025 0.174 0.457 ----- RESID 109 (E): 0.252 -0.234 -0.231 -0.286 -0.200 -0.389 RESID 110 (E): -0.625 -0.283 0.026 0.518 -0.249 0.484 RESID 111 (I): -1.467 -0.064 -1.590 0.021 -0.042 -0.201 RESID 112 (I): -2.049 -0.296 -0.135 -0.234 0.952 -0.987 RESID 113 (Q): -0.935 -0.172 -0.583 -0.065 0.315 -0.398 RESID 114 (E): -2.585 -0.164 -0.158 -0.082 -0.103 -0.058 RESID 115 (V): -1.534 -0.050 -0.282 -0.919 1.065 -0.493 RESID 116 (R): -0.910 0.065 -0.878 -1.760 0.305 -0.071 RESID 117 (E): 1.398 -0.201 0.707 1.547 -0.086 0.236 RESID 118 (G): -0.675 ----- -0.049 1.060 ----- -0.202 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 40 Average Difference: -0.412 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 52 Average Difference: 0.021 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 44 Average Difference: 0.511 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 52 Average Difference: 0.585 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 50 Average Difference: -0.423 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 40 Average Difference: 0.172 +/- 0.517 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.944 -0.224 RESID 67 (N): C 174.900 174.900 174.494 0.406 RESID 67 (N): CA 53.300 53.300 52.520 0.780 RESID 67 (N): CB 39.010 39.010 37.740 1.270 RESID 68 (A): HA 4.260 4.260 4.444 -0.184 RESID 68 (A): C 178.060 178.060 177.927 0.133 RESID 68 (A): CA 52.930 52.930 52.877 0.054 RESID 68 (A): CB 19.180 19.180 19.600 -0.420 RESID 69 (G): N 107.810 107.810 106.446 1.364 RESID 69 (G): C 174.050 174.050 174.187 -0.137 RESID 69 (G): CA 45.420 45.420 44.367 1.053 RESID 69 (G): H 8.280 8.280 8.129 0.151 RESID 70 (R): N 120.290 120.290 122.070 -1.780 RESID 70 (R): HA 4.300 4.300 4.187 0.113 RESID 70 (R): C 176.090 176.090 177.148 -1.058 RESID 70 (R): CA 55.980 55.980 56.900 -0.920 RESID 70 (R): CB 30.980 30.980 30.488 0.492 RESID 70 (R): H 8.010 8.010 8.680 -0.670 RESID 71 (Q): N 121.910 121.910 118.399 3.511 RESID 71 (Q): HA 4.330 4.330 4.264 0.066 RESID 71 (Q): C 175.540 175.540 175.436 0.104 RESID 71 (Q): CA 55.700 55.700 56.850 -1.150 RESID 71 (Q): CB 29.710 29.710 29.236 0.474 RESID 71 (Q): H 8.380 8.380 8.024 0.356 RESID 72 (V): N 122.230 122.230 111.118 11.112 RESID 72 (V): HA 4.370 4.370 4.551 -0.181 RESID 72 (V): C 174.410 174.410 173.916 0.494 RESID 72 (V): CA 59.700 59.700 58.988 0.712 RESID 72 (V): CB 32.700 32.700 32.758 -0.058 RESID 72 (V): H 8.100 8.100 7.578 0.522 RESID 73 (P): HA 4.360 4.360 4.400 -0.040 RESID 73 (P): C 176.720 176.720 177.796 -1.076 RESID 73 (P): CA 63.390 63.390 64.320 -0.930 RESID 73 (P): CB 32.180 32.180 32.053 0.127 RESID 74 (S): N 115.590 115.590 115.272 0.318 RESID 74 (S): HA 4.290 4.290 4.803 -0.513 RESID 74 (S): C 174.570 174.570 175.092 -0.522 RESID 74 (S): CA 58.800 58.800 60.182 -1.382 RESID 74 (S): CB 63.850 63.850 62.537 1.313 RESID 74 (S): H 8.280 8.280 8.654 -0.374 RESID 75 (K): N 122.790 122.790 118.891 3.899 RESID 75 (K): HA 4.280 4.280 4.564 -0.284 RESID 75 (K): C 176.260 176.260 175.674 0.586 RESID 75 (K): CA 56.720 56.720 55.320 1.400 RESID 75 (K): CB 33.270 33.270 32.380 0.890 RESID 75 (K): H 8.160 8.160 7.483 0.677 RESID 76 (V): N 120.200 120.200 120.155 0.045 RESID 76 (V): HA 3.990 3.990 4.028 -0.038 RESID 76 (V): CA 62.880 62.880 63.110 -0.230 RESID 76 (V): CB 32.610 32.610 33.017 -0.407 RESID 76 (V): H 8.050 8.050 7.221 0.829 RESID 77 (I): HA 3.900 3.900 3.475 0.425 RESID 77 (I): CA 62.370 62.370 65.577 -3.207 RESID 77 (I): CB 38.290 38.290 36.990 1.300 RESID 78 (W): HA 4.600 4.600 4.374 0.226 RESID 78 (W): CA 57.380 57.380 57.580 -0.200 RESID 78 (W): CB 29.680 29.680 28.397 1.283 RESID 79 (D): HA 4.430 4.430 4.328 0.102 RESID 79 (D): CA 55.600 55.600 57.069 -1.469 RESID 79 (D): CB 40.930 40.930 40.836 0.094 RESID 80 (H): HA 4.450 4.450 4.380 0.070 RESID 80 (H): CA 57.410 57.410 59.524 -2.114 RESID 80 (H): CB 30.100 30.100 30.198 -0.098 RESID 81 (L): N 120.800 120.800 118.797 2.003 RESID 81 (L): HA 4.150 4.150 4.149 0.001 RESID 81 (L): C 177.720 177.720 178.017 -0.297 RESID 81 (L): CA 56.450 56.450 57.557 -1.107 RESID 81 (L): CB 42.020 42.020 42.457 -0.437 RESID 81 (L): H 8.060 8.060 8.099 -0.039 RESID 82 (S): N 114.200 114.200 112.245 1.955 RESID 82 (S): HA 4.280 4.280 4.411 -0.131 RESID 82 (S): C 175.270 175.270 176.599 -1.329 RESID 82 (S): CA 59.770 59.770 61.243 -1.473 RESID 82 (S): CB 63.510 63.510 63.877 -0.367 RESID 82 (S): H 8.130 8.130 7.775 0.355 RESID 83 (T): N 114.090 114.090 118.760 -4.670 RESID 83 (T): HA 4.270 4.270 4.231 0.039 RESID 83 (T): C 175.080 175.080 177.066 -1.986 RESID 83 (T): CA 62.800 62.800 65.695 -2.895 RESID 83 (T): CB 69.590 69.590 68.807 0.783 RESID 83 (T): H 7.850 7.850 7.959 -0.109 RESID 84 (M): N 120.600 120.600 118.570 2.030 RESID 84 (M): HA 4.250 4.250 4.494 -0.244 RESID 84 (M): C 175.990 175.990 176.525 -0.535 RESID 84 (M): CA 56.700 56.700 57.853 -1.153 RESID 84 (M): CB 33.060 33.060 33.029 0.031 RESID 84 (M): H 7.950 7.950 8.091 -0.141 RESID 85 (Y): N 118.980 118.980 118.471 0.509 RESID 85 (Y): HA 4.460 4.460 4.619 -0.159 RESID 85 (Y): C 175.490 175.490 174.721 0.769 RESID 85 (Y): CA 58.160 58.160 58.725 -0.565 RESID 85 (Y): CB 38.980 38.980 40.237 -1.258 RESID 85 (Y): H 7.810 7.810 7.922 -0.112 RESID 86 (D): N 120.810 120.810 117.626 3.184 RESID 86 (D): HA 4.520 4.520 4.269 0.251 RESID 86 (D): C 176.580 176.580 176.683 -0.103 RESID 86 (D): CA 54.480 54.480 55.944 -1.464 RESID 86 (D): CB 41.100 41.100 39.959 1.141 RESID 86 (D): H 8.060 8.060 8.272 -0.212 RESID 87 (M): N 120.410 120.410 118.217 2.193 RESID 87 (M): HA 4.290 4.290 4.359 -0.069 RESID 87 (M): C 176.840 176.840 176.841 -0.001 RESID 87 (M): CA 56.410 56.410 57.297 -0.887 RESID 87 (M): CB 32.690 32.690 31.828 0.862 RESID 87 (M): H 8.140 8.140 8.192 -0.052 RESID 88 (Q): N 119.480 119.480 119.608 -0.128 RESID 88 (Q): HA 4.150 4.150 4.272 -0.122 RESID 88 (Q): C 176.180 176.180 177.834 -1.654 RESID 88 (Q): CA 56.980 56.980 58.783 -1.803 RESID 88 (Q): CB 29.020 29.020 27.378 1.641 RESID 88 (Q): H 8.190 8.190 7.863 0.327 RESID 89 (A): N 123.000 123.000 122.203 0.797 RESID 89 (A): HA 4.210 4.210 4.014 0.196 RESID 89 (A): C 177.920 177.920 179.656 -1.736 RESID 89 (A): CA 52.820 52.820 54.724 -1.904 RESID 89 (A): CB 19.040 19.040 18.118 0.922 RESID 89 (A): H 7.940 7.940 7.627 0.313 RESID 90 (L): N 119.700 119.700 118.594 1.106 RESID 90 (L): HA 4.170 4.170 3.986 0.184 RESID 90 (L): C 177.380 177.380 178.884 -1.504 RESID 90 (L): CA 55.710 55.710 57.861 -2.151 RESID 90 (L): CB 42.300 42.300 41.010 1.290 RESID 90 (L): H 7.840 7.840 7.862 -0.022 RESID 91 (H): N 118.220 118.220 115.097 3.123 RESID 91 (H): HA 4.550 4.550 4.793 -0.243 RESID 91 (H): C 175.270 175.270 177.565 -2.295 RESID 91 (H): CA 56.320 56.320 57.437 -1.117 RESID 91 (H): CB 30.250 30.250 29.305 0.945 RESID 91 (H): H 8.150 8.150 8.316 -0.166 RESID 92 (E): N 121.200 121.200 118.823 2.377 RESID 92 (E): HA 4.170 4.170 4.126 0.044 RESID 92 (E): C 176.470 176.470 177.557 -1.087 RESID 92 (E): CA 57.320 57.320 57.152 0.168 RESID 92 (E): CB 30.150 30.150 29.283 0.867 RESID 92 (E): H 8.240 8.240 7.722 0.518 RESID 93 (S): N 115.230 115.230 115.988 -0.758 RESID 93 (S): HA 4.370 4.370 4.362 0.008 RESID 93 (S): C 174.290 174.290 175.471 -1.181 RESID 93 (S): CA 58.730 58.730 60.336 -1.606 RESID 93 (S): CB 63.940 63.940 64.159 -0.219 RESID 93 (S): H 8.120 8.120 7.725 0.395 RESID 94 (E): N 121.920 121.920 122.285 -0.365 RESID 94 (E): HA 4.250 4.250 4.530 -0.280 RESID 94 (E): C 176.000 176.000 175.441 0.559 RESID 94 (E): CA 56.800 56.800 54.666 2.134 RESID 94 (E): CB 30.450 30.450 29.587 0.863 RESID 94 (E): H 8.270 8.270 8.082 0.188 RESID 95 (I): N 120.000 120.000 123.399 -3.399 RESID 95 (I): HA 4.090 4.090 4.467 -0.377 RESID 95 (I): C 175.570 175.570 176.325 -0.755 RESID 95 (I): CA 60.900 60.900 61.647 -0.747 RESID 95 (I): CB 38.790 38.790 38.883 -0.093 RESID 95 (I): H 7.850 7.850 7.972 -0.122 RESID 96 (L): N 126.350 126.350 129.212 -2.862 RESID 96 (L): HA 4.470 4.470 4.696 -0.226 RESID 96 (L): CA 52.610 52.610 51.412 1.198 RESID 96 (L): CB 42.210 42.210 43.268 -1.058 RESID 96 (L): H 8.050 8.050 8.638 -0.588 RESID 97 (P): HA 4.340 4.340 4.483 -0.143 RESID 97 (P): C 175.300 175.300 176.365 -1.065 RESID 97 (P): CA 63.220 63.220 63.098 0.122 RESID 97 (P): CB 31.660 31.660 32.258 -0.598 RESID 98 (F): N 117.600 117.600 117.333 0.267 RESID 98 (F): HA 4.550 4.550 4.289 0.261 RESID 98 (F): CA 53.510 53.510 56.757 -3.247 RESID 98 (F): CB 39.120 39.120 37.457 1.663 RESID 98 (F): H 7.100 7.100 8.623 -1.522 RESID 99 (P): HA 4.180 4.180 4.421 -0.241 RESID 99 (P): C 175.650 175.650 175.954 -0.304 RESID 99 (P): CA 62.990 62.990 63.483 -0.493 RESID 99 (P): CB 31.530 31.530 32.066 -0.536 RESID 100 (N): N 119.390 119.390 116.442 2.948 RESID 100 (N): HA 4.960 4.960 4.419 0.541 RESID 100 (N): CA 50.970 50.970 52.855 -1.885 RESID 100 (N): CB 39.450 39.450 37.365 2.085 RESID 100 (N): H 8.120 8.120 8.254 -0.134 RESID 101 (P): HA 4.380 4.380 4.457 -0.077 RESID 101 (P): C 175.700 175.700 176.333 -0.633 RESID 101 (P): CA 62.880 62.880 62.682 0.198 RESID 101 (P): CB 32.060 32.060 32.799 -0.739 RESID 102 (E): N 118.390 118.390 121.196 -2.806 RESID 102 (E): HA 4.350 4.350 4.473 -0.123 RESID 102 (E): C 176.670 176.670 176.028 0.642 RESID 102 (E): CA 56.740 56.740 56.504 0.236 RESID 102 (E): CB 30.140 30.140 30.014 0.126 RESID 102 (E): H 8.080 8.080 8.599 -0.519 RESID 103 (R): N 126.310 126.310 125.062 1.248 RESID 103 (R): HA 4.470 4.470 4.572 -0.102 RESID 103 (R): C 175.430 175.430 175.024 0.406 RESID 103 (R): CA 54.990 54.990 54.850 0.140 RESID 103 (R): CB 32.720 32.720 31.309 1.411 RESID 103 (R): H 8.740 8.740 8.507 0.233 RESID 104 (N): HA 4.600 4.600 4.896 -0.296 RESID 104 (N): C 174.960 174.960 175.472 -0.512 RESID 104 (N): CA 53.930 53.930 52.154 1.776 RESID 104 (N): CB 38.700 38.700 39.457 -0.757 RESID 105 (F): N 125.700 125.700 126.079 -0.379 RESID 105 (F): HA 3.950 3.950 4.290 -0.340 RESID 105 (F): C 172.900 172.900 175.307 -2.407 RESID 105 (F): CA 60.290 60.290 58.883 1.407 RESID 105 (F): CB 38.290 38.290 39.418 -1.128 RESID 105 (F): H 8.140 8.140 8.576 -0.436 RESID 106 (V): N 123.790 123.790 116.036 7.754 RESID 106 (V): HA 4.170 4.170 3.709 0.461 RESID 106 (V): C 174.210 174.210 174.492 -0.282 RESID 106 (V): CA 60.190 60.190 62.198 -2.008 RESID 106 (V): CB 35.500 35.500 30.653 4.847 RESID 106 (V): H 6.160 6.160 7.707 -1.547 RESID 107 (L): N 128.500 128.500 126.372 2.128 RESID 107 (L): HA 4.250 4.250 4.161 0.089 RESID 107 (L): C 174.180 174.180 175.331 -1.151 RESID 107 (L): CA 51.830 51.830 53.838 -2.008 RESID 107 (L): CB 41.760 41.760 42.243 -0.484 RESID 107 (L): H 8.340 8.340 8.167 0.173 RESID 108 (P): HA 4.160 4.160 4.354 -0.194 RESID 108 (P): C 177.530 177.530 177.552 -0.022 RESID 108 (P): CA 63.450 63.450 63.240 0.209 RESID 108 (P): CB 32.660 32.660 32.289 0.371 RESID 109 (E): N 125.820 125.820 125.350 0.470 RESID 109 (E): HA 3.650 3.650 3.840 -0.190 RESID 109 (E): C 177.820 177.820 178.171 -0.351 RESID 109 (E): CA 59.360 59.360 59.706 -0.346 RESID 109 (E): CB 29.480 29.480 29.345 0.135 RESID 109 (E): H 8.630 8.630 9.028 -0.398 RESID 110 (E): N 116.980 116.980 117.861 -0.881 RESID 110 (E): HA 3.980 3.980 4.062 -0.082 RESID 110 (E): C 178.710 178.710 178.784 -0.074 RESID 110 (E): CA 59.540 59.540 59.069 0.471 RESID 110 (E): CB 28.780 28.780 28.880 -0.100 RESID 110 (E): H 9.270 9.270 8.847 0.423 RESID 111 (I): N 118.810 118.810 120.790 -1.980 RESID 111 (I): HA 3.770 3.770 4.001 -0.231 RESID 111 (I): C 176.420 176.420 178.375 -1.955 RESID 111 (I): CA 64.560 64.560 64.482 0.078 RESID 111 (I): CB 38.020 38.020 37.973 0.047 RESID 111 (I): H 7.170 7.170 7.470 -0.300 RESID 112 (I): N 118.480 118.480 120.125 -1.645 RESID 112 (I): HA 3.240 3.240 3.522 -0.282 RESID 112 (I): C 177.830 177.830 178.175 -0.345 RESID 112 (I): CA 65.330 65.330 65.632 -0.302 RESID 112 (I): CB 38.520 38.520 37.315 1.205 RESID 112 (I): H 6.530 6.530 7.519 -0.989 RESID 113 (Q): N 116.720 116.720 118.714 -1.994 RESID 113 (Q): HA 3.870 3.870 3.946 -0.076 RESID 113 (Q): C 178.040 178.040 178.735 -0.695 RESID 113 (Q): CA 58.590 58.590 59.386 -0.796 RESID 113 (Q): CB 28.450 28.450 28.618 -0.168 RESID 113 (Q): H 8.210 8.210 8.287 -0.077 RESID 114 (E): N 118.710 118.710 120.385 -1.675 RESID 114 (E): HA 3.940 3.940 4.010 -0.070 RESID 114 (E): C 178.790 178.790 179.121 -0.331 RESID 114 (E): CA 59.110 59.110 59.461 -0.351 RESID 114 (E): CB 29.680 29.680 29.500 0.180 RESID 114 (E): H 7.700 7.700 8.218 -0.518 RESID 115 (V): N 118.090 118.090 118.839 -0.749 RESID 115 (V): HA 3.750 3.750 3.765 -0.015 RESID 115 (V): C 177.860 177.860 177.792 0.068 RESID 115 (V): CA 65.170 65.170 65.706 -0.536 RESID 115 (V): CB 32.590 32.590 31.580 1.010 RESID 115 (V): H 7.600 7.600 7.796 -0.196 RESID 116 (R): N 118.410 118.410 118.921 -0.511 RESID 116 (R): HA 4.160 4.160 4.091 0.069 RESID 116 (R): C 177.430 177.430 178.734 -1.304 RESID 116 (R): CA 57.740 57.740 59.069 -1.329 RESID 116 (R): CB 30.720 30.720 30.454 0.266 RESID 116 (R): H 8.300 8.300 8.083 0.217 RESID 117 (E): N 118.300 118.300 116.424 1.876 RESID 117 (E): HA 4.260 4.260 4.417 -0.157 RESID 117 (E): C 177.150 177.150 177.814 -0.664 RESID 117 (E): CA 57.090 57.090 56.120 0.970 RESID 117 (E): CB 30.110 30.110 29.790 0.320 RESID 117 (E): H 8.000 8.000 8.315 -0.315 RESID 118 (G): N 109.170 109.170 109.662 -0.492 RESID 118 (G): C 173.440 173.440 173.641 -0.201 RESID 118 (G): CA 45.880 45.880 44.919 0.961 RESID 118 (G): H 7.930 7.930 7.677 0.253 N HA C CA CB H RESID 68 (A): ----- -0.184 0.133 0.054 -0.420 ----- RESID 69 (G): 1.364 ----- -0.137 1.053 ----- 0.151 RESID 70 (R): -1.780 0.113 -1.058 -0.920 0.492 -0.670 RESID 71 (Q): 3.511 0.066 0.104 -1.150 0.474 0.356 RESID 72 (V): 11.112 -0.181 0.494 0.712 -0.058 0.522 RESID 73 (P): ----- -0.040 -1.076 -0.930 0.127 ----- RESID 74 (S): 0.318 -0.513 -0.522 -1.382 1.313 -0.374 RESID 75 (K): 3.899 -0.284 0.586 1.400 0.890 0.677 RESID 76 (V): 0.045 -0.038 ----- -0.230 -0.407 0.829 RESID 77 (I): ----- 0.425 ----- -3.207 1.300 ----- RESID 78 (W): ----- 0.226 ----- -0.200 1.283 ----- RESID 79 (D): ----- 0.102 ----- -1.469 0.094 ----- RESID 80 (H): ----- 0.070 ----- -2.114 -0.098 ----- RESID 81 (L): 2.003 0.001 -0.297 -1.107 -0.437 -0.039 RESID 82 (S): 1.955 -0.131 -1.329 -1.473 -0.367 0.355 RESID 83 (T): -4.670 0.039 -1.986 -2.895 0.783 -0.109 RESID 84 (M): 2.030 -0.244 -0.535 -1.153 0.031 -0.141 RESID 85 (Y): 0.509 -0.159 0.769 -0.565 -1.258 -0.112 RESID 86 (D): 3.184 0.251 -0.103 -1.464 1.141 -0.212 RESID 87 (M): 2.193 -0.069 -0.001 -0.887 0.862 -0.052 RESID 88 (Q): -0.128 -0.122 -1.654 -1.803 1.641 0.327 RESID 89 (A): 0.797 0.196 -1.736 -1.904 0.922 0.313 RESID 90 (L): 1.106 0.184 -1.504 -2.151 1.290 -0.022 RESID 91 (H): 3.123 -0.243 -2.295 -1.117 0.945 -0.166 RESID 92 (E): 2.377 0.044 -1.087 0.168 0.867 0.518 RESID 93 (S): -0.758 0.008 -1.181 -1.606 -0.219 0.395 RESID 94 (E): -0.365 -0.280 0.559 2.134 0.863 0.188 RESID 95 (I): -3.399 -0.377 -0.755 -0.747 -0.093 -0.122 RESID 96 (L): -2.862 -0.226 ----- 1.198 -1.058 -0.588 RESID 97 (P): ----- -0.143 -1.065 0.122 -0.598 ----- RESID 98 (F): 0.267 0.261 ----- -3.247 1.663 -1.522 RESID 99 (P): ----- -0.241 -0.304 -0.493 -0.536 ----- RESID 100 (N): 2.948 0.541 ----- -1.885 2.085 -0.134 RESID 101 (P): ----- -0.077 -0.633 0.198 -0.739 ----- RESID 102 (E): -2.806 -0.123 0.642 0.236 0.126 -0.519 RESID 103 (R): 1.248 -0.102 0.406 0.140 1.411 0.233 RESID 104 (N): ----- -0.296 -0.512 1.776 -0.757 ----- RESID 105 (F): -0.379 -0.340 -2.407 1.407 -1.128 -0.436 RESID 106 (V): 7.754 0.461 -0.282 -2.008 4.847 -1.547 RESID 107 (L): 2.128 0.089 -1.151 -2.008 -0.484 0.173 RESID 108 (P): ----- -0.194 -0.022 0.209 0.371 ----- RESID 109 (E): 0.470 -0.190 -0.351 -0.346 0.135 -0.398 RESID 110 (E): -0.881 -0.082 -0.074 0.471 -0.100 0.423 RESID 111 (I): -1.980 -0.231 -1.955 0.078 0.047 -0.300 RESID 112 (I): -1.645 -0.282 -0.345 -0.302 1.205 -0.989 RESID 113 (Q): -1.994 -0.076 -0.695 -0.796 -0.168 -0.077 RESID 114 (E): -1.675 -0.070 -0.331 -0.351 0.180 -0.518 RESID 115 (V): -0.749 -0.015 0.068 -0.536 1.010 -0.196 RESID 116 (R): -0.511 0.069 -1.304 -1.329 0.266 0.217 RESID 117 (E): 1.876 -0.157 -0.664 0.970 0.320 -0.315 RESID 118 (G): -0.492 ----- -0.201 0.961 ----- 0.253 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 40 Average Difference: -0.729 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 52 Average Difference: 0.064 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 44 Average Difference: 0.577 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 52 Average Difference: 0.571 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 50 Average Difference: -0.427 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 40 Average Difference: 0.091 +/- 0.514 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.722 -0.002 RESID 67 (N): C 174.900 174.900 173.405 1.495 RESID 67 (N): CA 53.300 53.300 53.079 0.221 RESID 67 (N): CB 39.010 39.010 37.975 1.035 RESID 68 (A): HA 4.260 4.260 4.566 -0.306 RESID 68 (A): C 178.060 178.060 178.393 -0.333 RESID 68 (A): CA 52.930 52.930 51.537 1.393 RESID 68 (A): CB 19.180 19.180 19.205 -0.025 RESID 69 (G): N 107.810 107.810 111.296 -3.486 RESID 69 (G): C 174.050 174.050 174.005 0.045 RESID 69 (G): CA 45.420 45.420 45.240 0.180 RESID 69 (G): H 8.280 8.280 9.039 -0.759 RESID 70 (R): N 120.290 120.290 119.466 0.824 RESID 70 (R): HA 4.300 4.300 4.500 -0.200 RESID 70 (R): C 176.090 176.090 175.971 0.119 RESID 70 (R): CA 55.980 55.980 55.697 0.283 RESID 70 (R): CB 30.980 30.980 32.129 -1.149 RESID 70 (R): H 8.010 8.010 8.127 -0.117 RESID 71 (Q): N 121.910 121.910 115.712 6.198 RESID 71 (Q): HA 4.330 4.330 4.053 0.277 RESID 71 (Q): C 175.540 175.540 175.377 0.163 RESID 71 (Q): CA 55.700 55.700 56.672 -0.972 RESID 71 (Q): CB 29.710 29.710 28.110 1.600 RESID 71 (Q): H 8.380 8.380 7.757 0.623 RESID 72 (V): N 122.230 122.230 116.543 5.687 RESID 72 (V): HA 4.370 4.370 4.485 -0.115 RESID 72 (V): C 174.410 174.410 176.063 -1.653 RESID 72 (V): CA 59.700 59.700 58.609 1.091 RESID 72 (V): CB 32.700 32.700 32.269 0.431 RESID 72 (V): H 8.100 8.100 8.334 -0.234 RESID 73 (P): HA 4.360 4.360 4.006 0.354 RESID 73 (P): C 176.720 176.720 178.385 -1.665 RESID 73 (P): CA 63.390 63.390 65.367 -1.977 RESID 73 (P): CB 32.180 32.180 32.038 0.142 RESID 74 (S): N 115.590 115.590 112.893 2.697 RESID 74 (S): HA 4.290 4.290 4.573 -0.283 RESID 74 (S): C 174.570 174.570 174.884 -0.314 RESID 74 (S): CA 58.800 58.800 61.416 -2.616 RESID 74 (S): CB 63.850 63.850 63.227 0.623 RESID 74 (S): H 8.280 8.280 8.310 -0.030 RESID 75 (K): N 122.790 122.790 119.531 3.259 RESID 75 (K): HA 4.280 4.280 4.380 -0.100 RESID 75 (K): C 176.260 176.260 175.094 1.166 RESID 75 (K): CA 56.720 56.720 55.952 0.768 RESID 75 (K): CB 33.270 33.270 31.603 1.667 RESID 75 (K): H 8.160 8.160 7.789 0.371 RESID 76 (V): N 120.200 120.200 118.893 1.307 RESID 76 (V): HA 3.990 3.990 4.059 -0.069 RESID 76 (V): CA 62.880 62.880 64.077 -1.197 RESID 76 (V): CB 32.610 32.610 33.537 -0.927 RESID 76 (V): H 8.050 8.050 7.652 0.398 RESID 77 (I): HA 3.900 3.900 3.822 0.078 RESID 77 (I): CA 62.370 62.370 64.203 -1.833 RESID 77 (I): CB 38.290 38.290 38.491 -0.201 RESID 78 (W): HA 4.600 4.600 4.276 0.324 RESID 78 (W): CA 57.380 57.380 58.459 -1.079 RESID 78 (W): CB 29.680 29.680 29.083 0.597 RESID 79 (D): HA 4.430 4.430 4.261 0.169 RESID 79 (D): CA 55.600 55.600 57.835 -2.235 RESID 79 (D): CB 40.930 40.930 40.675 0.255 RESID 80 (H): HA 4.450 4.450 4.326 0.124 RESID 80 (H): CA 57.410 57.410 58.252 -0.842 RESID 80 (H): CB 30.100 30.100 30.347 -0.247 RESID 81 (L): N 120.800 120.800 120.111 0.689 RESID 81 (L): HA 4.150 4.150 4.200 -0.050 RESID 81 (L): C 177.720 177.720 177.989 -0.269 RESID 81 (L): CA 56.450 56.450 57.693 -1.243 RESID 81 (L): CB 42.020 42.020 42.353 -0.333 RESID 81 (L): H 8.060 8.060 7.991 0.069 RESID 82 (S): N 114.200 114.200 112.795 1.405 RESID 82 (S): HA 4.280 4.280 4.357 -0.077 RESID 82 (S): C 175.270 175.270 176.118 -0.848 RESID 82 (S): CA 59.770 59.770 61.590 -1.820 RESID 82 (S): CB 63.510 63.510 63.488 0.022 RESID 82 (S): H 8.130 8.130 8.186 -0.056 RESID 83 (T): N 114.090 114.090 118.817 -4.727 RESID 83 (T): HA 4.270 4.270 4.290 -0.020 RESID 83 (T): C 175.080 175.080 176.813 -1.733 RESID 83 (T): CA 62.800 62.800 65.518 -2.718 RESID 83 (T): CB 69.590 69.590 68.865 0.725 RESID 83 (T): H 7.850 7.850 7.905 -0.055 RESID 84 (M): N 120.600 120.600 119.428 1.172 RESID 84 (M): HA 4.250 4.250 4.442 -0.192 RESID 84 (M): C 175.990 175.990 176.614 -0.624 RESID 84 (M): CA 56.700 56.700 57.949 -1.249 RESID 84 (M): CB 33.060 33.060 32.831 0.229 RESID 84 (M): H 7.950 7.950 8.020 -0.070 RESID 85 (Y): N 118.980 118.980 118.318 0.662 RESID 85 (Y): HA 4.460 4.460 4.617 -0.157 RESID 85 (Y): C 175.490 175.490 174.491 0.999 RESID 85 (Y): CA 58.160 58.160 58.567 -0.407 RESID 85 (Y): CB 38.980 38.980 40.202 -1.222 RESID 85 (Y): H 7.810 7.810 7.766 0.044 RESID 86 (D): N 120.810 120.810 117.603 3.207 RESID 86 (D): HA 4.520 4.520 4.250 0.270 RESID 86 (D): C 176.580 176.580 176.553 0.027 RESID 86 (D): CA 54.480 54.480 55.865 -1.385 RESID 86 (D): CB 41.100 41.100 39.502 1.598 RESID 86 (D): H 8.060 8.060 8.268 -0.208 RESID 87 (M): N 120.410 120.410 116.240 4.170 RESID 87 (M): HA 4.290 4.290 4.294 -0.004 RESID 87 (M): C 176.840 176.840 177.578 -0.738 RESID 87 (M): CA 56.410 56.410 57.498 -1.088 RESID 87 (M): CB 32.690 32.690 31.808 0.882 RESID 87 (M): H 8.140 8.140 8.354 -0.214 RESID 88 (Q): N 119.480 119.480 120.404 -0.924 RESID 88 (Q): HA 4.150 4.150 3.900 0.250 RESID 88 (Q): C 176.180 176.180 178.156 -1.976 RESID 88 (Q): CA 56.980 56.980 59.468 -2.488 RESID 88 (Q): CB 29.020 29.020 27.905 1.115 RESID 88 (Q): H 8.190 8.190 8.060 0.130 RESID 89 (A): N 123.000 123.000 121.752 1.248 RESID 89 (A): HA 4.210 4.210 4.077 0.133 RESID 89 (A): C 177.920 177.920 179.811 -1.891 RESID 89 (A): CA 52.820 52.820 55.017 -2.197 RESID 89 (A): CB 19.040 19.040 18.072 0.968 RESID 89 (A): H 7.940 7.940 7.896 0.044 RESID 90 (L): N 119.700 119.700 118.170 1.530 RESID 90 (L): HA 4.170 4.170 3.934 0.236 RESID 90 (L): C 177.380 177.380 179.163 -1.783 RESID 90 (L): CA 55.710 55.710 58.129 -2.419 RESID 90 (L): CB 42.300 42.300 41.010 1.290 RESID 90 (L): H 7.840 7.840 7.989 -0.149 RESID 91 (H): N 118.220 118.220 117.349 0.871 RESID 91 (H): HA 4.550 4.550 4.462 0.088 RESID 91 (H): C 175.270 175.270 178.062 -2.792 RESID 91 (H): CA 56.320 56.320 58.867 -2.546 RESID 91 (H): CB 30.250 30.250 30.327 -0.077 RESID 91 (H): H 8.150 8.150 8.793 -0.643 RESID 92 (E): N 121.200 121.200 118.172 3.028 RESID 92 (E): HA 4.170 4.170 4.301 -0.131 RESID 92 (E): C 176.470 176.470 178.278 -1.808 RESID 92 (E): CA 57.320 57.320 57.999 -0.679 RESID 92 (E): CB 30.150 30.150 28.985 1.165 RESID 92 (E): H 8.240 8.240 8.539 -0.299 RESID 93 (S): N 115.230 115.230 115.361 -0.131 RESID 93 (S): HA 4.370 4.370 4.377 -0.007 RESID 93 (S): C 174.290 174.290 175.331 -1.041 RESID 93 (S): CA 58.730 58.730 60.705 -1.975 RESID 93 (S): CB 63.940 63.940 64.018 -0.078 RESID 93 (S): H 8.120 8.120 7.929 0.191 RESID 94 (E): N 121.920 121.920 120.778 1.142 RESID 94 (E): HA 4.250 4.250 4.618 -0.368 RESID 94 (E): C 176.000 176.000 175.335 0.665 RESID 94 (E): CA 56.800 56.800 54.999 1.800 RESID 94 (E): CB 30.450 30.450 30.670 -0.220 RESID 94 (E): H 8.270 8.270 7.731 0.539 RESID 95 (I): N 120.000 120.000 121.363 -1.363 RESID 95 (I): HA 4.090 4.090 4.253 -0.163 RESID 95 (I): C 175.570 175.570 176.526 -0.956 RESID 95 (I): CA 60.900 60.900 61.318 -0.418 RESID 95 (I): CB 38.790 38.790 39.117 -0.327 RESID 95 (I): H 7.850 7.850 8.460 -0.610 RESID 96 (L): N 126.350 126.350 117.928 8.422 RESID 96 (L): HA 4.470 4.470 4.888 -0.418 RESID 96 (L): CA 52.610 52.610 54.063 -1.453 RESID 96 (L): CB 42.210 42.210 40.281 1.929 RESID 96 (L): H 8.050 8.050 8.446 -0.396 RESID 97 (P): HA 4.340 4.340 4.379 -0.039 RESID 97 (P): C 175.300 175.300 175.689 -0.389 RESID 97 (P): CA 63.220 63.220 62.411 0.809 RESID 97 (P): CB 31.660 31.660 30.819 0.841 RESID 98 (F): N 117.600 117.600 118.790 -1.190 RESID 98 (F): HA 4.550 4.550 4.655 -0.105 RESID 98 (F): CA 53.510 53.510 53.753 -0.243 RESID 98 (F): CB 39.120 39.120 37.884 1.236 RESID 98 (F): H 7.100 7.100 6.714 0.386 RESID 99 (P): HA 4.180 4.180 4.335 -0.155 RESID 99 (P): C 175.650 175.650 176.066 -0.416 RESID 99 (P): CA 62.990 62.990 63.288 -0.298 RESID 99 (P): CB 31.530 31.530 31.156 0.374 RESID 100 (N): N 119.390 119.390 122.921 -3.531 RESID 100 (N): HA 4.960 4.960 4.985 -0.025 RESID 100 (N): CA 50.970 50.970 51.625 -0.655 RESID 100 (N): CB 39.450 39.450 37.971 1.479 RESID 100 (N): H 8.120 8.120 8.629 -0.509 RESID 101 (P): HA 4.380 4.380 4.668 -0.288 RESID 101 (P): C 175.700 175.700 176.076 -0.376 RESID 101 (P): CA 62.880 62.880 62.263 0.618 RESID 101 (P): CB 32.060 32.060 32.670 -0.610 RESID 102 (E): N 118.390 118.390 121.257 -2.867 RESID 102 (E): HA 4.350 4.350 4.430 -0.080 RESID 102 (E): C 176.670 176.670 176.080 0.590 RESID 102 (E): CA 56.740 56.740 56.483 0.257 RESID 102 (E): CB 30.140 30.140 30.262 -0.122 RESID 102 (E): H 8.080 8.080 8.593 -0.513 RESID 103 (R): N 126.310 126.310 123.841 2.469 RESID 103 (R): HA 4.470 4.470 4.585 -0.115 RESID 103 (R): C 175.430 175.430 175.572 -0.142 RESID 103 (R): CA 54.990 54.990 55.661 -0.671 RESID 103 (R): CB 32.720 32.720 30.954 1.766 RESID 103 (R): H 8.740 8.740 8.932 -0.192 RESID 104 (N): HA 4.600 4.600 4.707 -0.107 RESID 104 (N): C 174.960 174.960 175.478 -0.518 RESID 104 (N): CA 53.930 53.930 52.845 1.085 RESID 104 (N): CB 38.700 38.700 39.218 -0.518 RESID 105 (F): N 125.700 125.700 124.641 1.059 RESID 105 (F): HA 3.950 3.950 4.472 -0.522 RESID 105 (F): C 172.900 172.900 175.509 -2.609 RESID 105 (F): CA 60.290 60.290 59.183 1.107 RESID 105 (F): CB 38.290 38.290 39.323 -1.033 RESID 105 (F): H 8.140 8.140 8.680 -0.540 RESID 106 (V): N 123.790 123.790 115.955 7.835 RESID 106 (V): HA 4.170 4.170 3.640 0.530 RESID 106 (V): C 174.210 174.210 174.161 0.049 RESID 106 (V): CA 60.190 60.190 61.986 -1.796 RESID 106 (V): CB 35.500 35.500 32.001 3.499 RESID 106 (V): H 6.160 6.160 7.988 -1.828 RESID 107 (L): N 128.500 128.500 126.517 1.983 RESID 107 (L): HA 4.250 4.250 4.640 -0.390 RESID 107 (L): C 174.180 174.180 174.432 -0.252 RESID 107 (L): CA 51.830 51.830 51.510 0.320 RESID 107 (L): CB 41.760 41.760 43.428 -1.668 RESID 107 (L): H 8.340 8.340 8.057 0.283 RESID 108 (P): HA 4.160 4.160 4.376 -0.216 RESID 108 (P): C 177.530 177.530 177.469 0.061 RESID 108 (P): CA 63.450 63.450 63.009 0.441 RESID 108 (P): CB 32.660 32.660 32.405 0.255 RESID 109 (E): N 125.820 125.820 125.569 0.251 RESID 109 (E): HA 3.650 3.650 3.888 -0.238 RESID 109 (E): C 177.820 177.820 178.508 -0.688 RESID 109 (E): CA 59.360 59.360 59.825 -0.465 RESID 109 (E): CB 29.480 29.480 29.573 -0.093 RESID 109 (E): H 8.630 8.630 8.899 -0.269 RESID 110 (E): N 116.980 116.980 119.045 -2.065 RESID 110 (E): HA 3.980 3.980 4.081 -0.101 RESID 110 (E): C 178.710 178.710 178.787 -0.077 RESID 110 (E): CA 59.540 59.540 59.003 0.537 RESID 110 (E): CB 28.780 28.780 28.813 -0.033 RESID 110 (E): H 9.270 9.270 8.903 0.367 RESID 111 (I): N 118.810 118.810 120.705 -1.895 RESID 111 (I): HA 3.770 3.770 3.774 -0.004 RESID 111 (I): C 176.420 176.420 178.063 -1.643 RESID 111 (I): CA 64.560 64.560 64.531 0.029 RESID 111 (I): CB 38.020 38.020 37.974 0.046 RESID 111 (I): H 7.170 7.170 7.437 -0.267 RESID 112 (I): N 118.480 118.480 120.535 -2.055 RESID 112 (I): HA 3.240 3.240 3.535 -0.295 RESID 112 (I): C 177.830 177.830 178.345 -0.515 RESID 112 (I): CA 65.330 65.330 65.632 -0.302 RESID 112 (I): CB 38.520 38.520 37.490 1.030 RESID 112 (I): H 6.530 6.530 7.443 -0.913 RESID 113 (Q): N 116.720 116.720 117.331 -0.611 RESID 113 (Q): HA 3.870 3.870 4.041 -0.171 RESID 113 (Q): C 178.040 178.040 178.643 -0.603 RESID 113 (Q): CA 58.590 58.590 58.378 0.212 RESID 113 (Q): CB 28.450 28.450 27.940 0.510 RESID 113 (Q): H 8.210 8.210 8.450 -0.240 RESID 114 (E): N 118.710 118.710 120.368 -1.658 RESID 114 (E): HA 3.940 3.940 3.961 -0.021 RESID 114 (E): C 178.790 178.790 178.544 0.246 RESID 114 (E): CA 59.110 59.110 59.539 -0.429 RESID 114 (E): CB 29.680 29.680 29.584 0.096 RESID 114 (E): H 7.700 7.700 7.863 -0.163 RESID 115 (V): N 118.090 118.090 116.616 1.474 RESID 115 (V): HA 3.750 3.750 3.864 -0.114 RESID 115 (V): C 177.860 177.860 178.028 -0.168 RESID 115 (V): CA 65.170 65.170 65.433 -0.263 RESID 115 (V): CB 32.590 32.590 31.685 0.905 RESID 115 (V): H 7.600 7.600 7.869 -0.269 RESID 116 (R): N 118.410 118.410 117.705 0.705 RESID 116 (R): HA 4.160 4.160 4.182 -0.022 RESID 116 (R): C 177.430 177.430 178.361 -0.931 RESID 116 (R): CA 57.740 57.740 59.035 -1.295 RESID 116 (R): CB 30.720 30.720 30.503 0.217 RESID 116 (R): H 8.300 8.300 7.960 0.340 RESID 117 (E): N 118.300 118.300 120.334 -2.034 RESID 117 (E): HA 4.260 4.260 4.287 -0.027 RESID 117 (E): C 177.150 177.150 177.899 -0.749 RESID 117 (E): CA 57.090 57.090 57.666 -0.576 RESID 117 (E): CB 30.110 30.110 30.210 -0.100 RESID 117 (E): H 8.000 8.000 8.411 -0.411 RESID 118 (G): N 109.170 109.170 109.385 -0.215 RESID 118 (G): C 173.440 173.440 173.272 0.168 RESID 118 (G): CA 45.880 45.880 44.563 1.317 RESID 118 (G): H 7.930 7.930 7.835 0.095 N HA C CA CB H RESID 68 (A): ----- -0.306 -0.333 1.393 -0.025 ----- RESID 69 (G): -3.486 ----- 0.045 0.180 ----- -0.759 RESID 70 (R): 0.824 -0.200 0.119 0.283 -1.149 -0.117 RESID 71 (Q): 6.198 0.277 0.163 -0.972 1.600 0.623 RESID 72 (V): 5.687 -0.115 -1.653 1.091 0.431 -0.234 RESID 73 (P): ----- 0.354 -1.665 -1.977 0.142 ----- RESID 74 (S): 2.697 -0.283 -0.314 -2.616 0.623 -0.030 RESID 75 (K): 3.259 -0.100 1.166 0.768 1.667 0.371 RESID 76 (V): 1.307 -0.069 ----- -1.197 -0.927 0.398 RESID 77 (I): ----- 0.078 ----- -1.833 -0.201 ----- RESID 78 (W): ----- 0.324 ----- -1.079 0.597 ----- RESID 79 (D): ----- 0.169 ----- -2.235 0.255 ----- RESID 80 (H): ----- 0.124 ----- -0.842 -0.247 ----- RESID 81 (L): 0.689 -0.050 -0.269 -1.243 -0.333 0.069 RESID 82 (S): 1.405 -0.077 -0.848 -1.820 0.022 -0.056 RESID 83 (T): -4.727 -0.020 -1.733 -2.718 0.725 -0.055 RESID 84 (M): 1.172 -0.192 -0.624 -1.249 0.229 -0.070 RESID 85 (Y): 0.662 -0.157 0.999 -0.407 -1.222 0.044 RESID 86 (D): 3.207 0.270 0.027 -1.385 1.598 -0.208 RESID 87 (M): 4.170 -0.004 -0.738 -1.088 0.882 -0.214 RESID 88 (Q): -0.924 0.250 -1.976 -2.488 1.115 0.130 RESID 89 (A): 1.248 0.133 -1.891 -2.197 0.968 0.044 RESID 90 (L): 1.530 0.236 -1.783 -2.419 1.290 -0.149 RESID 91 (H): 0.871 0.088 -2.792 -2.546 -0.077 -0.643 RESID 92 (E): 3.028 -0.131 -1.808 -0.679 1.165 -0.299 RESID 93 (S): -0.131 -0.007 -1.041 -1.975 -0.078 0.191 RESID 94 (E): 1.142 -0.368 0.665 1.800 -0.220 0.539 RESID 95 (I): -1.363 -0.163 -0.956 -0.418 -0.327 -0.610 RESID 96 (L): 8.422 -0.418 ----- -1.453 1.929 -0.396 RESID 97 (P): ----- -0.039 -0.389 0.809 0.841 ----- RESID 98 (F): -1.190 -0.105 ----- -0.243 1.236 0.386 RESID 99 (P): ----- -0.155 -0.416 -0.298 0.374 ----- RESID 100 (N): -3.531 -0.025 ----- -0.655 1.479 -0.509 RESID 101 (P): ----- -0.288 -0.376 0.618 -0.610 ----- RESID 102 (E): -2.867 -0.080 0.590 0.257 -0.122 -0.513 RESID 103 (R): 2.469 -0.115 -0.142 -0.671 1.766 -0.192 RESID 104 (N): ----- -0.107 -0.518 1.085 -0.518 ----- RESID 105 (F): 1.059 -0.522 -2.609 1.107 -1.033 -0.540 RESID 106 (V): 7.835 0.530 0.049 -1.796 3.499 -1.828 RESID 107 (L): 1.983 -0.390 -0.252 0.320 -1.668 0.283 RESID 108 (P): ----- -0.216 0.061 0.441 0.255 ----- RESID 109 (E): 0.251 -0.238 -0.688 -0.465 -0.093 -0.269 RESID 110 (E): -2.065 -0.101 -0.077 0.537 -0.033 0.367 RESID 111 (I): -1.895 -0.004 -1.643 0.029 0.046 -0.267 RESID 112 (I): -2.055 -0.295 -0.515 -0.302 1.030 -0.913 RESID 113 (Q): -0.611 -0.171 -0.603 0.212 0.510 -0.240 RESID 114 (E): -1.658 -0.021 0.246 -0.429 0.096 -0.163 RESID 115 (V): 1.474 -0.114 -0.168 -0.263 0.905 -0.269 RESID 116 (R): 0.705 -0.022 -0.931 -1.295 0.217 0.340 RESID 117 (E): -2.034 -0.027 -0.749 -0.576 -0.100 -0.411 RESID 118 (G): -0.215 ----- 0.168 1.317 ----- 0.095 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 40 Average Difference: -0.864 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 52 Average Difference: 0.057 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 44 Average Difference: 0.562 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 52 Average Difference: 0.603 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 50 Average Difference: -0.391 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 40 Average Difference: 0.152 +/- 0.450 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.660 0.060 RESID 67 (N): C 174.900 174.900 174.906 -0.006 RESID 67 (N): CA 53.300 53.300 54.128 -0.828 RESID 67 (N): CB 39.010 39.010 37.837 1.173 RESID 68 (A): HA 4.260 4.260 4.510 -0.250 RESID 68 (A): C 178.060 178.060 177.615 0.445 RESID 68 (A): CA 52.930 52.930 52.502 0.429 RESID 68 (A): CB 19.180 19.180 19.575 -0.394 RESID 69 (G): N 107.810 107.810 107.227 0.583 RESID 69 (G): C 174.050 174.050 173.966 0.084 RESID 69 (G): CA 45.420 45.420 45.649 -0.229 RESID 69 (G): H 8.280 8.280 8.012 0.268 RESID 70 (R): N 120.290 120.290 122.745 -2.455 RESID 70 (R): HA 4.300 4.300 4.590 -0.290 RESID 70 (R): C 176.090 176.090 175.861 0.229 RESID 70 (R): CA 55.980 55.980 54.677 1.303 RESID 70 (R): CB 30.980 30.980 30.389 0.591 RESID 70 (R): H 8.010 8.010 8.089 -0.079 RESID 71 (Q): N 121.910 121.910 122.639 -0.729 RESID 71 (Q): HA 4.330 4.330 4.267 0.063 RESID 71 (Q): C 175.540 175.540 176.068 -0.528 RESID 71 (Q): CA 55.700 55.700 55.426 0.274 RESID 71 (Q): CB 29.710 29.710 29.804 -0.094 RESID 71 (Q): H 8.380 8.380 8.446 -0.066 RESID 72 (V): N 122.230 122.230 117.355 4.875 RESID 72 (V): HA 4.370 4.370 4.584 -0.214 RESID 72 (V): C 174.410 174.410 174.522 -0.112 RESID 72 (V): CA 59.700 59.700 58.887 0.813 RESID 72 (V): CB 32.700 32.700 31.977 0.723 RESID 72 (V): H 8.100 8.100 8.069 0.031 RESID 73 (P): HA 4.360 4.360 4.488 -0.128 RESID 73 (P): C 176.720 176.720 175.524 1.196 RESID 73 (P): CA 63.390 63.390 63.214 0.176 RESID 73 (P): CB 32.180 32.180 30.507 1.673 RESID 74 (S): N 115.590 115.590 117.437 -1.847 RESID 74 (S): HA 4.290 4.290 4.329 -0.039 RESID 74 (S): C 174.570 174.570 174.360 0.210 RESID 74 (S): CA 58.800 58.800 60.086 -1.286 RESID 74 (S): CB 63.850 63.850 64.641 -0.791 RESID 74 (S): H 8.280 8.280 8.002 0.278 RESID 75 (K): N 122.790 122.790 122.424 0.366 RESID 75 (K): HA 4.280 4.280 4.257 0.023 RESID 75 (K): C 176.260 176.260 176.462 -0.202 RESID 75 (K): CA 56.720 56.720 56.463 0.257 RESID 75 (K): CB 33.270 33.270 31.717 1.553 RESID 75 (K): H 8.160 8.160 8.072 0.088 RESID 76 (V): N 120.200 120.200 118.080 2.120 RESID 76 (V): HA 3.990 3.990 3.883 0.107 RESID 76 (V): CA 62.880 62.880 62.947 -0.067 RESID 76 (V): CB 32.610 32.610 32.528 0.082 RESID 76 (V): H 8.050 8.050 7.240 0.810 RESID 77 (I): HA 3.900 3.900 3.457 0.443 RESID 77 (I): CA 62.370 62.370 64.708 -2.338 RESID 77 (I): CB 38.290 38.290 37.080 1.210 RESID 78 (W): HA 4.600 4.600 4.337 0.263 RESID 78 (W): CA 57.380 57.380 58.053 -0.673 RESID 78 (W): CB 29.680 29.680 28.613 1.067 RESID 79 (D): HA 4.430 4.430 4.498 -0.068 RESID 79 (D): CA 55.600 55.600 56.499 -0.899 RESID 79 (D): CB 40.930 40.930 40.740 0.190 RESID 80 (H): HA 4.450 4.450 4.366 0.084 RESID 80 (H): CA 57.410 57.410 58.275 -0.865 RESID 80 (H): CB 30.100 30.100 30.496 -0.396 RESID 81 (L): N 120.800 120.800 119.465 1.335 RESID 81 (L): HA 4.150 4.150 4.220 -0.070 RESID 81 (L): C 177.720 177.720 178.470 -0.750 RESID 81 (L): CA 56.450 56.450 57.616 -1.166 RESID 81 (L): CB 42.020 42.020 42.288 -0.268 RESID 81 (L): H 8.060 8.060 8.133 -0.073 RESID 82 (S): N 114.200 114.200 113.436 0.764 RESID 82 (S): HA 4.280 4.280 4.482 -0.202 RESID 82 (S): C 175.270 175.270 176.623 -1.353 RESID 82 (S): CA 59.770 59.770 61.241 -1.471 RESID 82 (S): CB 63.510 63.510 63.302 0.208 RESID 82 (S): H 8.130 8.130 8.113 0.017 RESID 83 (T): N 114.090 114.090 119.185 -5.095 RESID 83 (T): HA 4.270 4.270 4.368 -0.098 RESID 83 (T): C 175.080 175.080 176.207 -1.127 RESID 83 (T): CA 62.800 62.800 65.050 -2.250 RESID 83 (T): CB 69.590 69.590 68.996 0.594 RESID 83 (T): H 7.850 7.850 8.069 -0.219 RESID 84 (M): N 120.600 120.600 117.222 3.378 RESID 84 (M): HA 4.250 4.250 4.429 -0.179 RESID 84 (M): C 175.990 175.990 177.038 -1.048 RESID 84 (M): CA 56.700 56.700 58.197 -1.497 RESID 84 (M): CB 33.060 33.060 33.188 -0.128 RESID 84 (M): H 7.950 7.950 7.993 -0.043 RESID 85 (Y): N 118.980 118.980 118.791 0.189 RESID 85 (Y): HA 4.460 4.460 4.578 -0.118 RESID 85 (Y): C 175.490 175.490 174.597 0.893 RESID 85 (Y): CA 58.160 58.160 58.647 -0.487 RESID 85 (Y): CB 38.980 38.980 39.442 -0.462 RESID 85 (Y): H 7.810 7.810 7.455 0.355 RESID 86 (D): N 120.810 120.810 117.604 3.206 RESID 86 (D): HA 4.520 4.520 4.317 0.203 RESID 86 (D): C 176.580 176.580 176.345 0.235 RESID 86 (D): CA 54.480 54.480 55.667 -1.187 RESID 86 (D): CB 41.100 41.100 39.066 2.034 RESID 86 (D): H 8.060 8.060 8.493 -0.433 RESID 87 (M): N 120.410 120.410 115.859 4.551 RESID 87 (M): HA 4.290 4.290 4.258 0.032 RESID 87 (M): C 176.840 176.840 177.446 -0.606 RESID 87 (M): CA 56.410 56.410 57.016 -0.606 RESID 87 (M): CB 32.690 32.690 31.930 0.760 RESID 87 (M): H 8.140 8.140 8.101 0.039 RESID 88 (Q): N 119.480 119.480 119.807 -0.327 RESID 88 (Q): HA 4.150 4.150 4.018 0.132 RESID 88 (Q): C 176.180 176.180 177.832 -1.652 RESID 88 (Q): CA 56.980 56.980 59.306 -2.325 RESID 88 (Q): CB 29.020 29.020 27.948 1.072 RESID 88 (Q): H 8.190 8.190 7.879 0.311 RESID 89 (A): N 123.000 123.000 121.757 1.243 RESID 89 (A): HA 4.210 4.210 4.022 0.188 RESID 89 (A): C 177.920 177.920 179.576 -1.656 RESID 89 (A): CA 52.820 52.820 55.153 -2.333 RESID 89 (A): CB 19.040 19.040 17.995 1.045 RESID 89 (A): H 7.940 7.940 8.016 -0.076 RESID 90 (L): N 119.700 119.700 114.997 4.703 RESID 90 (L): HA 4.170 4.170 3.975 0.195 RESID 90 (L): C 177.380 177.380 179.347 -1.967 RESID 90 (L): CA 55.710 55.710 57.730 -2.020 RESID 90 (L): CB 42.300 42.300 41.123 1.177 RESID 90 (L): H 7.840 7.840 7.892 -0.052 RESID 91 (H): N 118.220 118.220 117.574 0.646 RESID 91 (H): HA 4.550 4.550 5.014 -0.464 RESID 91 (H): C 175.270 175.270 177.475 -2.205 RESID 91 (H): CA 56.320 56.320 57.770 -1.450 RESID 91 (H): CB 30.250 30.250 29.982 0.268 RESID 91 (H): H 8.150 8.150 8.214 -0.064 RESID 92 (E): N 121.200 121.200 118.753 2.447 RESID 92 (E): HA 4.170 4.170 4.282 -0.112 RESID 92 (E): C 176.470 176.470 178.103 -1.633 RESID 92 (E): CA 57.320 57.320 58.169 -0.848 RESID 92 (E): CB 30.150 30.150 29.386 0.764 RESID 92 (E): H 8.240 8.240 8.377 -0.137 RESID 93 (S): N 115.230 115.230 114.027 1.203 RESID 93 (S): HA 4.370 4.370 4.438 -0.068 RESID 93 (S): C 174.290 174.290 175.097 -0.807 RESID 93 (S): CA 58.730 58.730 60.309 -1.579 RESID 93 (S): CB 63.940 63.940 64.209 -0.269 RESID 93 (S): H 8.120 8.120 7.748 0.372 RESID 94 (E): N 121.920 121.920 121.549 0.371 RESID 94 (E): HA 4.250 4.250 4.676 -0.426 RESID 94 (E): C 176.000 176.000 174.829 1.171 RESID 94 (E): CA 56.800 56.800 54.416 2.384 RESID 94 (E): CB 30.450 30.450 29.672 0.778 RESID 94 (E): H 8.270 8.270 8.215 0.055 RESID 95 (I): N 120.000 120.000 122.443 -2.443 RESID 95 (I): HA 4.090 4.090 4.265 -0.175 RESID 95 (I): C 175.570 175.570 175.999 -0.429 RESID 95 (I): CA 60.900 60.900 60.986 -0.086 RESID 95 (I): CB 38.790 38.790 39.359 -0.570 RESID 95 (I): H 7.850 7.850 8.242 -0.392 RESID 96 (L): N 126.350 126.350 125.596 0.754 RESID 96 (L): HA 4.470 4.470 4.860 -0.390 RESID 96 (L): CA 52.610 52.610 51.832 0.778 RESID 96 (L): CB 42.210 42.210 42.805 -0.595 RESID 96 (L): H 8.050 8.050 8.113 -0.063 RESID 97 (P): HA 4.340 4.340 4.551 -0.211 RESID 97 (P): C 175.300 175.300 176.295 -0.995 RESID 97 (P): CA 63.220 63.220 62.405 0.815 RESID 97 (P): CB 31.660 31.660 32.390 -0.730 RESID 98 (F): N 117.600 117.600 119.542 -1.942 RESID 98 (F): HA 4.550 4.550 4.862 -0.312 RESID 98 (F): CA 53.510 53.510 54.580 -1.069 RESID 98 (F): CB 39.120 39.120 38.301 0.819 RESID 98 (F): H 7.100 7.100 7.614 -0.514 RESID 99 (P): HA 4.180 4.180 4.901 -0.721 RESID 99 (P): C 175.650 175.650 175.017 0.633 RESID 99 (P): CA 62.990 62.990 62.048 0.942 RESID 99 (P): CB 31.530 31.530 33.539 -2.009 RESID 100 (N): N 119.390 119.390 116.181 3.209 RESID 100 (N): HA 4.960 4.960 5.008 -0.048 RESID 100 (N): CA 50.970 50.970 51.308 -0.338 RESID 100 (N): CB 39.450 39.450 39.134 0.316 RESID 100 (N): H 8.120 8.120 8.344 -0.224 RESID 101 (P): HA 4.380 4.380 4.447 -0.067 RESID 101 (P): C 175.700 175.700 176.391 -0.691 RESID 101 (P): CA 62.880 62.880 62.761 0.119 RESID 101 (P): CB 32.060 32.060 32.513 -0.453 RESID 102 (E): N 118.390 118.390 122.992 -4.602 RESID 102 (E): HA 4.350 4.350 4.159 0.191 RESID 102 (E): C 176.670 176.670 176.498 0.172 RESID 102 (E): CA 56.740 56.740 57.225 -0.485 RESID 102 (E): CB 30.140 30.140 29.195 0.945 RESID 102 (E): H 8.080 8.080 8.588 -0.508 RESID 103 (R): N 126.310 126.310 125.207 1.103 RESID 103 (R): HA 4.470 4.470 4.670 -0.200 RESID 103 (R): C 175.430 175.430 176.373 -0.943 RESID 103 (R): CA 54.990 54.990 54.527 0.463 RESID 103 (R): CB 32.720 32.720 31.359 1.361 RESID 103 (R): H 8.740 8.740 8.600 0.140 RESID 104 (N): HA 4.600 4.600 4.968 -0.368 RESID 104 (N): C 174.960 174.960 174.292 0.668 RESID 104 (N): CA 53.930 53.930 52.698 1.232 RESID 104 (N): CB 38.700 38.700 40.306 -1.607 RESID 105 (F): N 125.700 125.700 124.595 1.105 RESID 105 (F): HA 3.950 3.950 4.583 -0.633 RESID 105 (F): C 172.900 172.900 175.122 -2.222 RESID 105 (F): CA 60.290 60.290 57.633 2.657 RESID 105 (F): CB 38.290 38.290 39.207 -0.917 RESID 105 (F): H 8.140 8.140 8.689 -0.549 RESID 106 (V): N 123.790 123.790 128.319 -4.529 RESID 106 (V): HA 4.170 4.170 4.107 0.063 RESID 106 (V): C 174.210 174.210 174.652 -0.442 RESID 106 (V): CA 60.190 60.190 60.748 -0.558 RESID 106 (V): CB 35.500 35.500 32.636 2.864 RESID 106 (V): H 6.160 6.160 8.170 -2.010 RESID 107 (L): N 128.500 128.500 129.208 -0.708 RESID 107 (L): HA 4.250 4.250 4.050 0.200 RESID 107 (L): C 174.180 174.180 175.323 -1.143 RESID 107 (L): CA 51.830 51.830 53.101 -1.271 RESID 107 (L): CB 41.760 41.760 42.477 -0.717 RESID 107 (L): H 8.340 8.340 8.086 0.254 RESID 108 (P): HA 4.160 4.160 4.321 -0.161 RESID 108 (P): C 177.530 177.530 177.221 0.309 RESID 108 (P): CA 63.450 63.450 63.317 0.133 RESID 108 (P): CB 32.660 32.660 32.238 0.422 RESID 109 (E): N 125.820 125.820 125.852 -0.032 RESID 109 (E): HA 3.650 3.650 3.881 -0.231 RESID 109 (E): C 177.820 177.820 178.257 -0.437 RESID 109 (E): CA 59.360 59.360 59.684 -0.325 RESID 109 (E): CB 29.480 29.480 29.533 -0.053 RESID 109 (E): H 8.630 8.630 8.887 -0.257 RESID 110 (E): N 116.980 116.980 118.998 -2.018 RESID 110 (E): HA 3.980 3.980 4.111 -0.131 RESID 110 (E): C 178.710 178.710 178.772 -0.062 RESID 110 (E): CA 59.540 59.540 59.009 0.531 RESID 110 (E): CB 28.780 28.780 28.558 0.222 RESID 110 (E): H 9.270 9.270 8.967 0.303 RESID 111 (I): N 118.810 118.810 120.919 -2.109 RESID 111 (I): HA 3.770 3.770 3.859 -0.089 RESID 111 (I): C 176.420 176.420 178.365 -1.945 RESID 111 (I): CA 64.560 64.560 64.541 0.019 RESID 111 (I): CB 38.020 38.020 38.116 -0.096 RESID 111 (I): H 7.170 7.170 7.585 -0.415 RESID 112 (I): N 118.480 118.480 120.597 -2.117 RESID 112 (I): HA 3.240 3.240 3.518 -0.278 RESID 112 (I): C 177.830 177.830 178.374 -0.544 RESID 112 (I): CA 65.330 65.330 65.732 -0.402 RESID 112 (I): CB 38.520 38.520 37.560 0.960 RESID 112 (I): H 6.530 6.530 7.589 -1.059 RESID 113 (Q): N 116.720 116.720 117.050 -0.330 RESID 113 (Q): HA 3.870 3.870 3.995 -0.125 RESID 113 (Q): C 178.040 178.040 178.541 -0.501 RESID 113 (Q): CA 58.590 58.590 58.661 -0.071 RESID 113 (Q): CB 28.450 28.450 27.924 0.526 RESID 113 (Q): H 8.210 8.210 8.547 -0.337 RESID 114 (E): N 118.710 118.710 120.464 -1.754 RESID 114 (E): HA 3.940 3.940 4.146 -0.206 RESID 114 (E): C 178.790 178.790 179.513 -0.723 RESID 114 (E): CA 59.110 59.110 59.421 -0.311 RESID 114 (E): CB 29.680 29.680 29.500 0.180 RESID 114 (E): H 7.700 7.700 7.840 -0.140 RESID 115 (V): N 118.090 118.090 118.360 -0.270 RESID 115 (V): HA 3.750 3.750 3.788 -0.038 RESID 115 (V): C 177.860 177.860 177.927 -0.067 RESID 115 (V): CA 65.170 65.170 65.319 -0.149 RESID 115 (V): CB 32.590 32.590 31.454 1.136 RESID 115 (V): H 7.600 7.600 7.835 -0.235 RESID 116 (R): N 118.410 118.410 119.015 -0.605 RESID 116 (R): HA 4.160 4.160 4.173 -0.013 RESID 116 (R): C 177.430 177.430 177.256 0.174 RESID 116 (R): CA 57.740 57.740 58.060 -0.320 RESID 116 (R): CB 30.720 30.720 30.810 -0.090 RESID 116 (R): H 8.300 8.300 7.858 0.442 RESID 117 (E): N 118.300 118.300 117.510 0.790 RESID 117 (E): HA 4.260 4.260 4.526 -0.266 RESID 117 (E): C 177.150 177.150 175.634 1.516 RESID 117 (E): CA 57.090 57.090 55.729 1.361 RESID 117 (E): CB 30.110 30.110 30.767 -0.656 RESID 117 (E): H 8.000 8.000 8.534 -0.534 RESID 118 (G): N 109.170 109.170 108.844 0.326 RESID 118 (G): C 173.440 173.440 173.842 -0.402 RESID 118 (G): CA 45.880 45.880 45.425 0.455 RESID 118 (G): H 7.930 7.930 7.879 0.051 N HA C CA CB H RESID 68 (A): ----- -0.250 0.445 0.429 -0.394 ----- RESID 69 (G): 0.583 ----- 0.084 -0.229 ----- 0.268 RESID 70 (R): -2.455 -0.290 0.229 1.303 0.591 -0.079 RESID 71 (Q): -0.729 0.063 -0.528 0.274 -0.094 -0.066 RESID 72 (V): 4.875 -0.214 -0.112 0.813 0.723 0.031 RESID 73 (P): ----- -0.128 1.196 0.176 1.673 ----- RESID 74 (S): -1.847 -0.039 0.210 -1.286 -0.791 0.278 RESID 75 (K): 0.366 0.023 -0.202 0.257 1.553 0.088 RESID 76 (V): 2.120 0.107 ----- -0.067 0.082 0.810 RESID 77 (I): ----- 0.443 ----- -2.338 1.210 ----- RESID 78 (W): ----- 0.263 ----- -0.673 1.067 ----- RESID 79 (D): ----- -0.068 ----- -0.899 0.190 ----- RESID 80 (H): ----- 0.084 ----- -0.865 -0.396 ----- RESID 81 (L): 1.335 -0.070 -0.750 -1.166 -0.268 -0.073 RESID 82 (S): 0.764 -0.202 -1.353 -1.471 0.208 0.017 RESID 83 (T): -5.095 -0.098 -1.127 -2.250 0.594 -0.219 RESID 84 (M): 3.378 -0.179 -1.048 -1.497 -0.128 -0.043 RESID 85 (Y): 0.189 -0.118 0.893 -0.487 -0.462 0.355 RESID 86 (D): 3.206 0.203 0.235 -1.187 2.034 -0.433 RESID 87 (M): 4.551 0.032 -0.606 -0.606 0.760 0.039 RESID 88 (Q): -0.327 0.132 -1.652 -2.325 1.072 0.311 RESID 89 (A): 1.243 0.188 -1.656 -2.333 1.045 -0.076 RESID 90 (L): 4.703 0.195 -1.967 -2.020 1.177 -0.052 RESID 91 (H): 0.646 -0.464 -2.205 -1.450 0.268 -0.064 RESID 92 (E): 2.447 -0.112 -1.633 -0.848 0.764 -0.137 RESID 93 (S): 1.203 -0.068 -0.807 -1.579 -0.269 0.372 RESID 94 (E): 0.371 -0.426 1.171 2.384 0.778 0.055 RESID 95 (I): -2.443 -0.175 -0.429 -0.086 -0.570 -0.392 RESID 96 (L): 0.754 -0.390 ----- 0.778 -0.595 -0.063 RESID 97 (P): ----- -0.211 -0.995 0.815 -0.730 ----- RESID 98 (F): -1.942 -0.312 ----- -1.069 0.819 -0.514 RESID 99 (P): ----- -0.721 0.633 0.942 -2.009 ----- RESID 100 (N): 3.209 -0.048 ----- -0.338 0.316 -0.224 RESID 101 (P): ----- -0.067 -0.691 0.119 -0.453 ----- RESID 102 (E): -4.602 0.191 0.172 -0.485 0.945 -0.508 RESID 103 (R): 1.103 -0.200 -0.943 0.463 1.361 0.140 RESID 104 (N): ----- -0.368 0.668 1.232 -1.607 ----- RESID 105 (F): 1.105 -0.633 -2.222 2.657 -0.917 -0.549 RESID 106 (V): -4.529 0.063 -0.442 -0.558 2.864 -2.010 RESID 107 (L): -0.708 0.200 -1.143 -1.271 -0.717 0.254 RESID 108 (P): ----- -0.161 0.309 0.133 0.422 ----- RESID 109 (E): -0.032 -0.231 -0.437 -0.325 -0.053 -0.257 RESID 110 (E): -2.018 -0.131 -0.062 0.531 0.222 0.303 RESID 111 (I): -2.109 -0.089 -1.945 0.019 -0.096 -0.415 RESID 112 (I): -2.117 -0.278 -0.544 -0.402 0.960 -1.059 RESID 113 (Q): -0.330 -0.125 -0.501 -0.071 0.526 -0.337 RESID 114 (E): -1.754 -0.206 -0.723 -0.311 0.180 -0.140 RESID 115 (V): -0.270 -0.038 -0.067 -0.149 1.136 -0.235 RESID 116 (R): -0.605 -0.013 0.174 -0.320 -0.090 0.442 RESID 117 (E): 0.790 -0.266 1.516 1.361 -0.656 -0.534 RESID 118 (G): 0.326 ----- -0.402 0.455 ----- 0.051 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 40 Average Difference: -0.134 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 52 Average Difference: 0.103 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 44 Average Difference: 0.438 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 52 Average Difference: 0.320 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 50 Average Difference: -0.308 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 40 Average Difference: 0.117 +/- 0.459 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 5.046 -0.326 RESID 67 (N): C 174.900 174.900 173.967 0.933 RESID 67 (N): CA 53.300 53.300 52.339 0.961 RESID 67 (N): CB 39.010 39.010 40.072 -1.062 RESID 68 (A): HA 4.260 4.260 4.628 -0.368 RESID 68 (A): C 178.060 178.060 177.444 0.616 RESID 68 (A): CA 52.930 52.930 51.758 1.172 RESID 68 (A): CB 19.180 19.180 20.502 -1.322 RESID 69 (G): N 107.810 107.810 109.868 -2.058 RESID 69 (G): C 174.050 174.050 174.287 -0.237 RESID 69 (G): CA 45.420 45.420 44.882 0.538 RESID 69 (G): H 8.280 8.280 8.558 -0.278 RESID 70 (R): N 120.290 120.290 120.061 0.229 RESID 70 (R): HA 4.300 4.300 4.557 -0.257 RESID 70 (R): C 176.090 176.090 176.628 -0.538 RESID 70 (R): CA 55.980 55.980 56.438 -0.459 RESID 70 (R): CB 30.980 30.980 30.993 -0.013 RESID 70 (R): H 8.010 8.010 8.734 -0.724 RESID 71 (Q): N 121.910 121.910 117.589 4.321 RESID 71 (Q): HA 4.330 4.330 4.503 -0.173 RESID 71 (Q): C 175.540 175.540 174.539 1.001 RESID 71 (Q): CA 55.700 55.700 54.852 0.848 RESID 71 (Q): CB 29.710 29.710 30.645 -0.935 RESID 71 (Q): H 8.380 8.380 7.920 0.460 RESID 72 (V): N 122.230 122.230 117.798 4.432 RESID 72 (V): HA 4.370 4.370 4.321 0.049 RESID 72 (V): C 174.410 174.410 175.303 -0.893 RESID 72 (V): CA 59.700 59.700 60.588 -0.888 RESID 72 (V): CB 32.700 32.700 31.399 1.301 RESID 72 (V): H 8.100 8.100 8.471 -0.371 RESID 73 (P): HA 4.360 4.360 4.427 -0.067 RESID 73 (P): C 176.720 176.720 175.898 0.822 RESID 73 (P): CA 63.390 63.390 63.591 -0.201 RESID 73 (P): CB 32.180 32.180 29.828 2.352 RESID 74 (S): N 115.590 115.590 117.523 -1.933 RESID 74 (S): HA 4.290 4.290 4.310 -0.020 RESID 74 (S): C 174.570 174.570 174.760 -0.190 RESID 74 (S): CA 58.800 58.800 60.638 -1.838 RESID 74 (S): CB 63.850 63.850 63.592 0.258 RESID 74 (S): H 8.280 8.280 8.645 -0.365 RESID 75 (K): N 122.790 122.790 118.490 4.300 RESID 75 (K): HA 4.280 4.280 4.514 -0.234 RESID 75 (K): C 176.260 176.260 176.680 -0.420 RESID 75 (K): CA 56.720 56.720 55.494 1.226 RESID 75 (K): CB 33.270 33.270 31.550 1.720 RESID 75 (K): H 8.160 8.160 8.357 -0.197 RESID 76 (V): N 120.200 120.200 110.408 9.792 RESID 76 (V): HA 3.990 3.990 4.104 -0.114 RESID 76 (V): CA 62.880 62.880 62.793 0.087 RESID 76 (V): CB 32.610 32.610 33.052 -0.442 RESID 76 (V): H 8.050 8.050 6.984 1.066 RESID 77 (I): HA 3.900 3.900 3.693 0.207 RESID 77 (I): CA 62.370 62.370 65.097 -2.727 RESID 77 (I): CB 38.290 38.290 37.415 0.875 RESID 78 (W): HA 4.600 4.600 4.276 0.324 RESID 78 (W): CA 57.380 57.380 58.794 -1.414 RESID 78 (W): CB 29.680 29.680 28.981 0.699 RESID 79 (D): HA 4.430 4.430 3.723 0.707 RESID 79 (D): CA 55.600 55.600 57.683 -2.083 RESID 79 (D): CB 40.930 40.930 40.391 0.539 RESID 80 (H): HA 4.450 4.450 4.307 0.143 RESID 80 (H): CA 57.410 57.410 58.357 -0.947 RESID 80 (H): CB 30.100 30.100 29.978 0.122 RESID 81 (L): N 120.800 120.800 118.986 1.814 RESID 81 (L): HA 4.150 4.150 4.178 -0.028 RESID 81 (L): C 177.720 177.720 177.728 -0.008 RESID 81 (L): CA 56.450 56.450 57.454 -1.004 RESID 81 (L): CB 42.020 42.020 41.989 0.031 RESID 81 (L): H 8.060 8.060 8.096 -0.036 RESID 82 (S): N 114.200 114.200 112.783 1.417 RESID 82 (S): HA 4.280 4.280 4.456 -0.176 RESID 82 (S): C 175.270 175.270 176.169 -0.899 RESID 82 (S): CA 59.770 59.770 61.763 -1.993 RESID 82 (S): CB 63.510 63.510 63.684 -0.174 RESID 82 (S): H 8.130 8.130 7.820 0.310 RESID 83 (T): N 114.090 114.090 117.228 -3.138 RESID 83 (T): HA 4.270 4.270 4.099 0.171 RESID 83 (T): C 175.080 175.080 177.090 -2.010 RESID 83 (T): CA 62.800 62.800 65.494 -2.694 RESID 83 (T): CB 69.590 69.590 68.772 0.818 RESID 83 (T): H 7.850 7.850 8.464 -0.614 RESID 84 (M): N 120.600 120.600 118.672 1.928 RESID 84 (M): HA 4.250 4.250 4.446 -0.196 RESID 84 (M): C 175.990 175.990 176.641 -0.651 RESID 84 (M): CA 56.700 56.700 57.764 -1.064 RESID 84 (M): CB 33.060 33.060 32.315 0.745 RESID 84 (M): H 7.950 7.950 8.037 -0.087 RESID 85 (Y): N 118.980 118.980 118.651 0.329 RESID 85 (Y): HA 4.460 4.460 4.718 -0.258 RESID 85 (Y): C 175.490 175.490 174.682 0.808 RESID 85 (Y): CA 58.160 58.160 58.427 -0.267 RESID 85 (Y): CB 38.980 38.980 39.957 -0.977 RESID 85 (Y): H 7.810 7.810 7.998 -0.188 RESID 86 (D): N 120.810 120.810 117.677 3.133 RESID 86 (D): HA 4.520 4.520 4.152 0.368 RESID 86 (D): C 176.580 176.580 176.796 -0.216 RESID 86 (D): CA 54.480 54.480 56.368 -1.888 RESID 86 (D): CB 41.100 41.100 39.351 1.749 RESID 86 (D): H 8.060 8.060 7.949 0.111 RESID 87 (M): N 120.410 120.410 117.925 2.485 RESID 87 (M): HA 4.290 4.290 4.268 0.022 RESID 87 (M): C 176.840 176.840 176.534 0.306 RESID 87 (M): CA 56.410 56.410 57.774 -1.364 RESID 87 (M): CB 32.690 32.690 32.299 0.391 RESID 87 (M): H 8.140 8.140 8.172 -0.032 RESID 88 (Q): N 119.480 119.480 119.384 0.096 RESID 88 (Q): HA 4.150 4.150 4.158 -0.008 RESID 88 (Q): C 176.180 176.180 177.921 -1.741 RESID 88 (Q): CA 56.980 56.980 58.739 -1.760 RESID 88 (Q): CB 29.020 29.020 27.576 1.444 RESID 88 (Q): H 8.190 8.190 7.845 0.345 RESID 89 (A): N 123.000 123.000 122.118 0.882 RESID 89 (A): HA 4.210 4.210 4.080 0.130 RESID 89 (A): C 177.920 177.920 179.673 -1.753 RESID 89 (A): CA 52.820 52.820 54.891 -2.071 RESID 89 (A): CB 19.040 19.040 18.315 0.725 RESID 89 (A): H 7.940 7.940 7.771 0.169 RESID 90 (L): N 119.700 119.700 118.505 1.195 RESID 90 (L): HA 4.170 4.170 4.102 0.068 RESID 90 (L): C 177.380 177.380 178.646 -1.266 RESID 90 (L): CA 55.710 55.710 58.194 -2.484 RESID 90 (L): CB 42.300 42.300 41.688 0.612 RESID 90 (L): H 7.840 7.840 7.842 -0.002 RESID 91 (H): N 118.220 118.220 117.354 0.866 RESID 91 (H): HA 4.550 4.550 4.713 -0.163 RESID 91 (H): C 175.270 175.270 177.177 -1.907 RESID 91 (H): CA 56.320 56.320 58.009 -1.689 RESID 91 (H): CB 30.250 30.250 29.943 0.307 RESID 91 (H): H 8.150 8.150 8.303 -0.153 RESID 92 (E): N 121.200 121.200 119.001 2.199 RESID 92 (E): HA 4.170 4.170 3.888 0.282 RESID 92 (E): C 176.470 176.470 178.060 -1.590 RESID 92 (E): CA 57.320 57.320 58.039 -0.719 RESID 92 (E): CB 30.150 30.150 29.233 0.917 RESID 92 (E): H 8.240 8.240 8.066 0.174 RESID 93 (S): N 115.230 115.230 114.563 0.667 RESID 93 (S): HA 4.370 4.370 4.298 0.072 RESID 93 (S): C 174.290 174.290 175.378 -1.088 RESID 93 (S): CA 58.730 58.730 60.753 -2.023 RESID 93 (S): CB 63.940 63.940 63.992 -0.052 RESID 93 (S): H 8.120 8.120 7.732 0.388 RESID 94 (E): N 121.920 121.920 120.604 1.316 RESID 94 (E): HA 4.250 4.250 4.562 -0.312 RESID 94 (E): C 176.000 176.000 175.208 0.792 RESID 94 (E): CA 56.800 56.800 54.178 2.622 RESID 94 (E): CB 30.450 30.450 29.113 1.337 RESID 94 (E): H 8.270 8.270 8.300 -0.030 RESID 95 (I): N 120.000 120.000 122.328 -2.328 RESID 95 (I): HA 4.090 4.090 4.224 -0.134 RESID 95 (I): C 175.570 175.570 176.393 -0.823 RESID 95 (I): CA 60.900 60.900 60.218 0.682 RESID 95 (I): CB 38.790 38.790 39.423 -0.633 RESID 95 (I): H 7.850 7.850 8.041 -0.191 RESID 96 (L): N 126.350 126.350 127.249 -0.899 RESID 96 (L): HA 4.470 4.470 4.099 0.371 RESID 96 (L): CA 52.610 52.610 53.984 -1.374 RESID 96 (L): CB 42.210 42.210 42.677 -0.467 RESID 96 (L): H 8.050 8.050 8.492 -0.442 RESID 97 (P): HA 4.340 4.340 4.461 -0.121 RESID 97 (P): C 175.300 175.300 176.028 -0.728 RESID 97 (P): CA 63.220 63.220 62.450 0.770 RESID 97 (P): CB 31.660 31.660 32.013 -0.353 RESID 98 (F): N 117.600 117.600 121.127 -3.527 RESID 98 (F): HA 4.550 4.550 4.523 0.027 RESID 98 (F): CA 53.510 53.510 56.454 -2.944 RESID 98 (F): CB 39.120 39.120 38.251 0.869 RESID 98 (F): H 7.100 7.100 7.468 -0.368 RESID 99 (P): HA 4.180 4.180 4.424 -0.244 RESID 99 (P): C 175.650 175.650 176.183 -0.533 RESID 99 (P): CA 62.990 62.990 63.349 -0.359 RESID 99 (P): CB 31.530 31.530 31.860 -0.330 RESID 100 (N): N 119.390 119.390 117.546 1.844 RESID 100 (N): HA 4.960 4.960 4.585 0.375 RESID 100 (N): CA 50.970 50.970 52.968 -1.998 RESID 100 (N): CB 39.450 39.450 37.322 2.128 RESID 100 (N): H 8.120 8.120 8.309 -0.189 RESID 101 (P): HA 4.380 4.380 4.555 -0.175 RESID 101 (P): C 175.700 175.700 176.770 -1.070 RESID 101 (P): CA 62.880 62.880 62.584 0.296 RESID 101 (P): CB 32.060 32.060 32.490 -0.430 RESID 102 (E): N 118.390 118.390 122.522 -4.132 RESID 102 (E): HA 4.350 4.350 4.266 0.084 RESID 102 (E): C 176.670 176.670 176.036 0.634 RESID 102 (E): CA 56.740 56.740 57.070 -0.330 RESID 102 (E): CB 30.140 30.140 29.589 0.551 RESID 102 (E): H 8.080 8.080 8.580 -0.500 RESID 103 (R): N 126.310 126.310 124.584 1.726 RESID 103 (R): HA 4.470 4.470 4.620 -0.150 RESID 103 (R): C 175.430 175.430 175.785 -0.355 RESID 103 (R): CA 54.990 54.990 54.046 0.944 RESID 103 (R): CB 32.720 32.720 31.222 1.498 RESID 103 (R): H 8.740 8.740 8.365 0.375 RESID 104 (N): HA 4.600 4.600 4.864 -0.264 RESID 104 (N): C 174.960 174.960 175.249 -0.289 RESID 104 (N): CA 53.930 53.930 52.917 1.013 RESID 104 (N): CB 38.700 38.700 38.904 -0.203 RESID 105 (F): N 125.700 125.700 125.295 0.405 RESID 105 (F): HA 3.950 3.950 4.326 -0.376 RESID 105 (F): C 172.900 172.900 175.427 -2.527 RESID 105 (F): CA 60.290 60.290 58.632 1.658 RESID 105 (F): CB 38.290 38.290 39.420 -1.130 RESID 105 (F): H 8.140 8.140 8.631 -0.491 RESID 106 (V): N 123.790 123.790 117.030 6.760 RESID 106 (V): HA 4.170 4.170 3.756 0.414 RESID 106 (V): C 174.210 174.210 174.539 -0.329 RESID 106 (V): CA 60.190 60.190 62.116 -1.926 RESID 106 (V): CB 35.500 35.500 30.190 5.310 RESID 106 (V): H 6.160 6.160 7.878 -1.718 RESID 107 (L): N 128.500 128.500 127.173 1.327 RESID 107 (L): HA 4.250 4.250 4.260 -0.010 RESID 107 (L): C 174.180 174.180 175.463 -1.283 RESID 107 (L): CA 51.830 51.830 53.772 -1.942 RESID 107 (L): CB 41.760 41.760 42.420 -0.660 RESID 107 (L): H 8.340 8.340 8.270 0.070 RESID 108 (P): HA 4.160 4.160 4.317 -0.157 RESID 108 (P): C 177.530 177.530 177.420 0.110 RESID 108 (P): CA 63.450 63.450 63.273 0.177 RESID 108 (P): CB 32.660 32.660 32.213 0.447 RESID 109 (E): N 125.820 125.820 126.140 -0.320 RESID 109 (E): HA 3.650 3.650 3.851 -0.201 RESID 109 (E): C 177.820 177.820 177.941 -0.121 RESID 109 (E): CA 59.360 59.360 59.828 -0.468 RESID 109 (E): CB 29.480 29.480 29.719 -0.239 RESID 109 (E): H 8.630 8.630 9.017 -0.387 RESID 110 (E): N 116.980 116.980 117.485 -0.505 RESID 110 (E): HA 3.980 3.980 4.096 -0.116 RESID 110 (E): C 178.710 178.710 178.769 -0.059 RESID 110 (E): CA 59.540 59.540 58.959 0.581 RESID 110 (E): CB 28.780 28.780 28.923 -0.143 RESID 110 (E): H 9.270 9.270 8.892 0.378 RESID 111 (I): N 118.810 118.810 120.687 -1.877 RESID 111 (I): HA 3.770 3.770 3.841 -0.071 RESID 111 (I): C 176.420 176.420 178.195 -1.775 RESID 111 (I): CA 64.560 64.560 64.520 0.040 RESID 111 (I): CB 38.020 38.020 38.013 0.007 RESID 111 (I): H 7.170 7.170 7.443 -0.273 RESID 112 (I): N 118.480 118.480 120.206 -1.726 RESID 112 (I): HA 3.240 3.240 3.528 -0.288 RESID 112 (I): C 177.830 177.830 178.009 -0.179 RESID 112 (I): CA 65.330 65.330 65.464 -0.134 RESID 112 (I): CB 38.520 38.520 37.534 0.986 RESID 112 (I): H 6.530 6.530 7.456 -0.926 RESID 113 (Q): N 116.720 116.720 117.753 -1.033 RESID 113 (Q): HA 3.870 3.870 3.985 -0.115 RESID 113 (Q): C 178.040 178.040 178.198 -0.158 RESID 113 (Q): CA 58.590 58.590 58.821 -0.231 RESID 113 (Q): CB 28.450 28.450 28.122 0.328 RESID 113 (Q): H 8.210 8.210 8.477 -0.267 RESID 114 (E): N 118.710 118.710 121.277 -2.567 RESID 114 (E): HA 3.940 3.940 4.042 -0.102 RESID 114 (E): C 178.790 178.790 178.713 0.077 RESID 114 (E): CA 59.110 59.110 59.299 -0.189 RESID 114 (E): CB 29.680 29.680 29.762 -0.083 RESID 114 (E): H 7.700 7.700 7.797 -0.097 RESID 115 (V): N 118.090 118.090 117.750 0.340 RESID 115 (V): HA 3.750 3.750 3.836 -0.086 RESID 115 (V): C 177.860 177.860 178.711 -0.851 RESID 115 (V): CA 65.170 65.170 65.809 -0.639 RESID 115 (V): CB 32.590 32.590 31.467 1.123 RESID 115 (V): H 7.600 7.600 8.040 -0.440 RESID 116 (R): N 118.410 118.410 119.370 -0.960 RESID 116 (R): HA 4.160 4.160 4.118 0.042 RESID 116 (R): C 177.430 177.430 177.453 -0.023 RESID 116 (R): CA 57.740 57.740 59.242 -1.502 RESID 116 (R): CB 30.720 30.720 30.633 0.087 RESID 116 (R): H 8.300 8.300 7.938 0.362 RESID 117 (E): N 118.300 118.300 115.939 2.361 RESID 117 (E): HA 4.260 4.260 4.486 -0.226 RESID 117 (E): C 177.150 177.150 177.042 0.108 RESID 117 (E): CA 57.090 57.090 55.579 1.511 RESID 117 (E): CB 30.110 30.110 30.226 -0.116 RESID 117 (E): H 8.000 8.000 7.804 0.196 RESID 118 (G): N 109.170 109.170 109.461 -0.291 RESID 118 (G): C 173.440 173.440 174.129 -0.689 RESID 118 (G): CA 45.880 45.880 44.699 1.181 RESID 118 (G): H 7.930 7.930 7.348 0.582 N HA C CA CB H RESID 68 (A): ----- -0.368 0.616 1.172 -1.322 ----- RESID 69 (G): -2.058 ----- -0.237 0.538 ----- -0.278 RESID 70 (R): 0.229 -0.257 -0.538 -0.459 -0.013 -0.724 RESID 71 (Q): 4.321 -0.173 1.001 0.848 -0.935 0.460 RESID 72 (V): 4.432 0.049 -0.893 -0.888 1.301 -0.371 RESID 73 (P): ----- -0.067 0.822 -0.201 2.352 ----- RESID 74 (S): -1.933 -0.020 -0.190 -1.838 0.258 -0.365 RESID 75 (K): 4.300 -0.234 -0.420 1.226 1.720 -0.197 RESID 76 (V): 9.792 -0.114 ----- 0.087 -0.442 1.066 RESID 77 (I): ----- 0.207 ----- -2.727 0.875 ----- RESID 78 (W): ----- 0.324 ----- -1.414 0.699 ----- RESID 79 (D): ----- 0.707 ----- -2.083 0.539 ----- RESID 80 (H): ----- 0.143 ----- -0.947 0.122 ----- RESID 81 (L): 1.814 -0.028 -0.008 -1.004 0.031 -0.036 RESID 82 (S): 1.417 -0.176 -0.899 -1.993 -0.174 0.310 RESID 83 (T): -3.138 0.171 -2.010 -2.694 0.818 -0.614 RESID 84 (M): 1.928 -0.196 -0.651 -1.064 0.745 -0.087 RESID 85 (Y): 0.329 -0.258 0.808 -0.267 -0.977 -0.188 RESID 86 (D): 3.133 0.368 -0.216 -1.888 1.749 0.111 RESID 87 (M): 2.485 0.022 0.306 -1.364 0.391 -0.032 RESID 88 (Q): 0.096 -0.008 -1.741 -1.760 1.444 0.345 RESID 89 (A): 0.882 0.130 -1.753 -2.071 0.725 0.169 RESID 90 (L): 1.195 0.068 -1.266 -2.484 0.612 -0.002 RESID 91 (H): 0.866 -0.163 -1.907 -1.689 0.307 -0.153 RESID 92 (E): 2.199 0.282 -1.590 -0.719 0.917 0.174 RESID 93 (S): 0.667 0.072 -1.088 -2.023 -0.052 0.388 RESID 94 (E): 1.316 -0.312 0.792 2.622 1.337 -0.030 RESID 95 (I): -2.328 -0.134 -0.823 0.682 -0.633 -0.191 RESID 96 (L): -0.899 0.371 ----- -1.374 -0.467 -0.442 RESID 97 (P): ----- -0.121 -0.728 0.770 -0.353 ----- RESID 98 (F): -3.527 0.027 ----- -2.944 0.869 -0.368 RESID 99 (P): ----- -0.244 -0.533 -0.359 -0.330 ----- RESID 100 (N): 1.844 0.375 ----- -1.998 2.128 -0.189 RESID 101 (P): ----- -0.175 -1.070 0.296 -0.430 ----- RESID 102 (E): -4.132 0.084 0.634 -0.330 0.551 -0.500 RESID 103 (R): 1.726 -0.150 -0.355 0.944 1.498 0.375 RESID 104 (N): ----- -0.264 -0.289 1.013 -0.203 ----- RESID 105 (F): 0.405 -0.376 -2.527 1.658 -1.130 -0.491 RESID 106 (V): 6.760 0.414 -0.329 -1.926 5.310 -1.718 RESID 107 (L): 1.327 -0.010 -1.283 -1.942 -0.660 0.070 RESID 108 (P): ----- -0.157 0.110 0.177 0.447 ----- RESID 109 (E): -0.320 -0.201 -0.121 -0.468 -0.239 -0.387 RESID 110 (E): -0.505 -0.116 -0.059 0.581 -0.143 0.378 RESID 111 (I): -1.877 -0.071 -1.775 0.040 0.007 -0.273 RESID 112 (I): -1.726 -0.288 -0.179 -0.134 0.986 -0.926 RESID 113 (Q): -1.033 -0.115 -0.158 -0.231 0.328 -0.267 RESID 114 (E): -2.567 -0.102 0.077 -0.189 -0.083 -0.097 RESID 115 (V): 0.340 -0.086 -0.851 -0.639 1.123 -0.440 RESID 116 (R): -0.960 0.042 -0.023 -1.502 0.087 0.362 RESID 117 (E): 2.361 -0.226 0.108 1.511 -0.116 0.196 RESID 118 (G): -0.291 ----- -0.689 1.181 ----- 0.582 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 40 Average Difference: -0.722 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 52 Average Difference: 0.037 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 44 Average Difference: 0.477 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 52 Average Difference: 0.564 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 50 Average Difference: -0.410 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 40 Average Difference: 0.110 +/- 0.471 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.738 -0.018 RESID 67 (N): C 174.900 174.900 175.007 -0.107 RESID 67 (N): CA 53.300 53.300 53.432 -0.132 RESID 67 (N): CB 39.010 39.010 39.150 -0.140 RESID 68 (A): HA 4.260 4.260 4.639 -0.379 RESID 68 (A): C 178.060 178.060 177.106 0.954 RESID 68 (A): CA 52.930 52.930 51.556 1.374 RESID 68 (A): CB 19.180 19.180 20.570 -1.390 RESID 69 (G): N 107.810 107.810 107.953 -0.143 RESID 69 (G): C 174.050 174.050 174.592 -0.542 RESID 69 (G): CA 45.420 45.420 45.217 0.203 RESID 69 (G): H 8.280 8.280 8.557 -0.277 RESID 70 (R): N 120.290 120.290 120.440 -0.150 RESID 70 (R): HA 4.300 4.300 4.713 -0.413 RESID 70 (R): C 176.090 176.090 175.051 1.039 RESID 70 (R): CA 55.980 55.980 55.517 0.463 RESID 70 (R): CB 30.980 30.980 31.531 -0.551 RESID 70 (R): H 8.010 8.010 7.732 0.278 RESID 71 (Q): N 121.910 121.910 122.397 -0.487 RESID 71 (Q): HA 4.330 4.330 4.515 -0.185 RESID 71 (Q): C 175.540 175.540 175.121 0.419 RESID 71 (Q): CA 55.700 55.700 55.181 0.519 RESID 71 (Q): CB 29.710 29.710 30.263 -0.553 RESID 71 (Q): H 8.380 8.380 8.397 -0.017 RESID 72 (V): N 122.230 122.230 118.975 3.255 RESID 72 (V): HA 4.370 4.370 4.374 -0.004 RESID 72 (V): C 174.410 174.410 175.468 -1.058 RESID 72 (V): CA 59.700 59.700 59.831 -0.132 RESID 72 (V): CB 32.700 32.700 31.666 1.034 RESID 72 (V): H 8.100 8.100 8.368 -0.268 RESID 73 (P): HA 4.360 4.360 3.913 0.447 RESID 73 (P): C 176.720 176.720 178.188 -1.468 RESID 73 (P): CA 63.390 63.390 65.448 -2.058 RESID 73 (P): CB 32.180 32.180 31.562 0.618 RESID 74 (S): N 115.590 115.590 114.457 1.133 RESID 74 (S): HA 4.290 4.290 4.813 -0.523 RESID 74 (S): C 174.570 174.570 176.243 -1.673 RESID 74 (S): CA 58.800 58.800 62.260 -3.460 RESID 74 (S): CB 63.850 63.850 63.058 0.792 RESID 74 (S): H 8.280 8.280 8.746 -0.466 RESID 75 (K): N 122.790 122.790 117.774 5.016 RESID 75 (K): HA 4.280 4.280 4.602 -0.322 RESID 75 (K): C 176.260 176.260 176.664 -0.404 RESID 75 (K): CA 56.720 56.720 55.951 0.769 RESID 75 (K): CB 33.270 33.270 33.054 0.216 RESID 75 (K): H 8.160 8.160 7.685 0.475 RESID 76 (V): N 120.200 120.200 118.776 1.424 RESID 76 (V): HA 3.990 3.990 4.088 -0.098 RESID 76 (V): CA 62.880 62.880 63.361 -0.481 RESID 76 (V): CB 32.610 32.610 33.541 -0.931 RESID 76 (V): H 8.050 8.050 7.408 0.642 RESID 77 (I): HA 3.900 3.900 3.933 -0.033 RESID 77 (I): CA 62.370 62.370 63.993 -1.623 RESID 77 (I): CB 38.290 38.290 38.319 -0.029 RESID 78 (W): HA 4.600 4.600 4.190 0.410 RESID 78 (W): CA 57.380 57.380 59.434 -2.054 RESID 78 (W): CB 29.680 29.680 28.850 0.830 RESID 79 (D): HA 4.430 4.430 4.435 -0.005 RESID 79 (D): CA 55.600 55.600 57.284 -1.684 RESID 79 (D): CB 40.930 40.930 40.854 0.076 RESID 80 (H): HA 4.450 4.450 4.419 0.031 RESID 80 (H): CA 57.410 57.410 59.482 -2.072 RESID 80 (H): CB 30.100 30.100 30.169 -0.069 RESID 81 (L): N 120.800 120.800 118.773 2.027 RESID 81 (L): HA 4.150 4.150 4.228 -0.078 RESID 81 (L): C 177.720 177.720 178.077 -0.357 RESID 81 (L): CA 56.450 56.450 57.453 -1.003 RESID 81 (L): CB 42.020 42.020 42.281 -0.261 RESID 81 (L): H 8.060 8.060 7.991 0.069 RESID 82 (S): N 114.200 114.200 111.656 2.544 RESID 82 (S): HA 4.280 4.280 4.383 -0.103 RESID 82 (S): C 175.270 175.270 176.465 -1.195 RESID 82 (S): CA 59.770 59.770 61.123 -1.353 RESID 82 (S): CB 63.510 63.510 63.900 -0.390 RESID 82 (S): H 8.130 8.130 7.972 0.158 RESID 83 (T): N 114.090 114.090 118.919 -4.829 RESID 83 (T): HA 4.270 4.270 4.386 -0.116 RESID 83 (T): C 175.080 175.080 177.299 -2.219 RESID 83 (T): CA 62.800 62.800 65.867 -3.067 RESID 83 (T): CB 69.590 69.590 68.691 0.899 RESID 83 (T): H 7.850 7.850 7.960 -0.110 RESID 84 (M): N 120.600 120.600 119.267 1.333 RESID 84 (M): HA 4.250 4.250 4.444 -0.194 RESID 84 (M): C 175.990 175.990 176.332 -0.342 RESID 84 (M): CA 56.700 56.700 57.780 -1.080 RESID 84 (M): CB 33.060 33.060 32.630 0.430 RESID 84 (M): H 7.950 7.950 8.085 -0.135 RESID 85 (Y): N 118.980 118.980 118.217 0.763 RESID 85 (Y): HA 4.460 4.460 4.675 -0.215 RESID 85 (Y): C 175.490 175.490 175.110 0.380 RESID 85 (Y): CA 58.160 58.160 58.682 -0.522 RESID 85 (Y): CB 38.980 38.980 40.380 -1.400 RESID 85 (Y): H 7.810 7.810 8.102 -0.292 RESID 86 (D): N 120.810 120.810 118.117 2.693 RESID 86 (D): HA 4.520 4.520 4.378 0.142 RESID 86 (D): C 176.580 176.580 176.218 0.362 RESID 86 (D): CA 54.480 54.480 55.802 -1.322 RESID 86 (D): CB 41.100 41.100 38.827 2.273 RESID 86 (D): H 8.060 8.060 8.332 -0.272 RESID 87 (M): N 120.410 120.410 117.895 2.515 RESID 87 (M): HA 4.290 4.290 4.319 -0.029 RESID 87 (M): C 176.840 176.840 176.720 0.120 RESID 87 (M): CA 56.410 56.410 57.476 -1.066 RESID 87 (M): CB 32.690 32.690 32.537 0.153 RESID 87 (M): H 8.140 8.140 8.303 -0.163 RESID 88 (Q): N 119.480 119.480 120.171 -0.691 RESID 88 (Q): HA 4.150 4.150 4.006 0.144 RESID 88 (Q): C 176.180 176.180 177.779 -1.599 RESID 88 (Q): CA 56.980 56.980 59.288 -2.308 RESID 88 (Q): CB 29.020 29.020 27.877 1.143 RESID 88 (Q): H 8.190 8.190 7.913 0.277 RESID 89 (A): N 123.000 123.000 121.761 1.239 RESID 89 (A): HA 4.210 4.210 3.988 0.222 RESID 89 (A): C 177.920 177.920 179.632 -1.712 RESID 89 (A): CA 52.820 52.820 55.211 -2.391 RESID 89 (A): CB 19.040 19.040 18.147 0.893 RESID 89 (A): H 7.940 7.940 7.922 0.018 RESID 90 (L): N 119.700 119.700 117.428 2.272 RESID 90 (L): HA 4.170 4.170 3.931 0.239 RESID 90 (L): C 177.380 177.380 179.230 -1.850 RESID 90 (L): CA 55.710 55.710 57.885 -2.175 RESID 90 (L): CB 42.300 42.300 41.575 0.725 RESID 90 (L): H 7.840 7.840 7.807 0.033 RESID 91 (H): N 118.220 118.220 117.313 0.907 RESID 91 (H): HA 4.550 4.550 4.489 0.061 RESID 91 (H): C 175.270 175.270 176.889 -1.619 RESID 91 (H): CA 56.320 56.320 57.992 -1.672 RESID 91 (H): CB 30.250 30.250 30.588 -0.338 RESID 91 (H): H 8.150 8.150 8.727 -0.577 RESID 92 (E): N 121.200 121.200 118.406 2.794 RESID 92 (E): HA 4.170 4.170 3.979 0.191 RESID 92 (E): C 176.470 176.470 178.142 -1.672 RESID 92 (E): CA 57.320 57.320 57.752 -0.432 RESID 92 (E): CB 30.150 30.150 29.626 0.524 RESID 92 (E): H 8.240 8.240 8.636 -0.396 RESID 93 (S): N 115.230 115.230 115.095 0.135 RESID 93 (S): HA 4.370 4.370 4.340 0.029 RESID 93 (S): C 174.290 174.290 174.913 -0.623 RESID 93 (S): CA 58.730 58.730 61.077 -2.347 RESID 93 (S): CB 63.940 63.940 64.021 -0.081 RESID 93 (S): H 8.120 8.120 7.899 0.221 RESID 94 (E): N 121.920 121.920 120.616 1.304 RESID 94 (E): HA 4.250 4.250 4.576 -0.326 RESID 94 (E): C 176.000 176.000 174.832 1.168 RESID 94 (E): CA 56.800 56.800 55.337 1.463 RESID 94 (E): CB 30.450 30.450 30.563 -0.113 RESID 94 (E): H 8.270 8.270 7.607 0.663 RESID 95 (I): N 120.000 120.000 122.011 -2.011 RESID 95 (I): HA 4.090 4.090 4.306 -0.216 RESID 95 (I): C 175.570 175.570 175.996 -0.426 RESID 95 (I): CA 60.900 60.900 60.065 0.835 RESID 95 (I): CB 38.790 38.790 40.021 -1.231 RESID 95 (I): H 7.850 7.850 8.408 -0.558 RESID 96 (L): N 126.350 126.350 124.367 1.983 RESID 96 (L): HA 4.470 4.470 4.747 -0.277 RESID 96 (L): CA 52.610 52.610 52.578 0.032 RESID 96 (L): CB 42.210 42.210 42.580 -0.370 RESID 96 (L): H 8.050 8.050 8.675 -0.625 RESID 97 (P): HA 4.340 4.340 4.642 -0.302 RESID 97 (P): C 175.300 175.300 176.188 -0.888 RESID 97 (P): CA 63.220 63.220 62.582 0.638 RESID 97 (P): CB 31.660 31.660 31.963 -0.303 RESID 98 (F): N 117.600 117.600 120.520 -2.920 RESID 98 (F): HA 4.550 4.550 4.869 -0.319 RESID 98 (F): CA 53.510 53.510 53.211 0.299 RESID 98 (F): CB 39.120 39.120 38.634 0.486 RESID 98 (F): H 7.100 7.100 7.047 0.053 RESID 99 (P): HA 4.180 4.180 4.498 -0.318 RESID 99 (P): C 175.650 175.650 175.808 -0.158 RESID 99 (P): CA 62.990 62.990 62.893 0.097 RESID 99 (P): CB 31.530 31.530 31.616 -0.086 RESID 100 (N): N 119.390 119.390 124.913 -5.523 RESID 100 (N): HA 4.960 4.960 4.977 -0.017 RESID 100 (N): CA 50.970 50.970 51.302 -0.332 RESID 100 (N): CB 39.450 39.450 38.009 1.441 RESID 100 (N): H 8.120 8.120 8.365 -0.245 RESID 101 (P): HA 4.380 4.380 4.326 0.054 RESID 101 (P): C 175.700 175.700 176.595 -0.895 RESID 101 (P): CA 62.880 62.880 62.974 -0.094 RESID 101 (P): CB 32.060 32.060 32.350 -0.290 RESID 102 (E): N 118.390 118.390 122.159 -3.769 RESID 102 (E): HA 4.350 4.350 4.179 0.171 RESID 102 (E): C 176.670 176.670 176.416 0.254 RESID 102 (E): CA 56.740 56.740 57.586 -0.846 RESID 102 (E): CB 30.140 30.140 29.515 0.625 RESID 102 (E): H 8.080 8.080 8.562 -0.482 RESID 103 (R): N 126.310 126.310 123.999 2.311 RESID 103 (R): HA 4.470 4.470 4.591 -0.121 RESID 103 (R): C 175.430 175.430 175.049 0.381 RESID 103 (R): CA 54.990 54.990 55.005 -0.015 RESID 103 (R): CB 32.720 32.720 31.633 1.087 RESID 103 (R): H 8.740 8.740 8.457 0.283 RESID 104 (N): HA 4.600 4.600 4.954 -0.354 RESID 104 (N): C 174.960 174.960 175.107 -0.147 RESID 104 (N): CA 53.930 53.930 52.861 1.069 RESID 104 (N): CB 38.700 38.700 39.171 -0.471 RESID 105 (F): N 125.700 125.700 124.118 1.582 RESID 105 (F): HA 3.950 3.950 4.378 -0.428 RESID 105 (F): C 172.900 172.900 175.713 -2.813 RESID 105 (F): CA 60.290 60.290 58.760 1.530 RESID 105 (F): CB 38.290 38.290 39.475 -1.185 RESID 105 (F): H 8.140 8.140 8.510 -0.370 RESID 106 (V): N 123.790 123.790 117.822 5.968 RESID 106 (V): HA 4.170 4.170 3.896 0.274 RESID 106 (V): C 174.210 174.210 174.632 -0.422 RESID 106 (V): CA 60.190 60.190 62.351 -2.161 RESID 106 (V): CB 35.500 35.500 31.550 3.950 RESID 106 (V): H 6.160 6.160 7.759 -1.599 RESID 107 (L): N 128.500 128.500 128.458 0.042 RESID 107 (L): HA 4.250 4.250 4.808 -0.558 RESID 107 (L): C 174.180 174.180 175.081 -0.901 RESID 107 (L): CA 51.830 51.830 53.127 -1.297 RESID 107 (L): CB 41.760 41.760 42.687 -0.927 RESID 107 (L): H 8.340 8.340 8.353 -0.013 RESID 108 (P): HA 4.160 4.160 4.393 -0.233 RESID 108 (P): C 177.530 177.530 177.615 -0.085 RESID 108 (P): CA 63.450 63.450 62.724 0.726 RESID 108 (P): CB 32.660 32.660 32.511 0.149 RESID 109 (E): N 125.820 125.820 124.497 1.323 RESID 109 (E): HA 3.650 3.650 3.987 -0.337 RESID 109 (E): C 177.820 177.820 178.535 -0.715 RESID 109 (E): CA 59.360 59.360 59.807 -0.447 RESID 109 (E): CB 29.480 29.480 29.465 0.015 RESID 109 (E): H 8.630 8.630 8.925 -0.295 RESID 110 (E): N 116.980 116.980 118.831 -1.851 RESID 110 (E): HA 3.980 3.980 4.121 -0.141 RESID 110 (E): C 178.710 178.710 178.959 -0.249 RESID 110 (E): CA 59.540 59.540 59.010 0.530 RESID 110 (E): CB 28.780 28.780 28.743 0.037 RESID 110 (E): H 9.270 9.270 8.922 0.348 RESID 111 (I): N 118.810 118.810 120.581 -1.771 RESID 111 (I): HA 3.770 3.770 3.813 -0.043 RESID 111 (I): C 176.420 176.420 177.977 -1.557 RESID 111 (I): CA 64.560 64.560 64.637 -0.077 RESID 111 (I): CB 38.020 38.020 38.110 -0.090 RESID 111 (I): H 7.170 7.170 7.443 -0.273 RESID 112 (I): N 118.480 118.480 120.310 -1.830 RESID 112 (I): HA 3.240 3.240 3.585 -0.345 RESID 112 (I): C 177.830 177.830 178.395 -0.565 RESID 112 (I): CA 65.330 65.330 65.506 -0.176 RESID 112 (I): CB 38.520 38.520 37.442 1.078 RESID 112 (I): H 6.530 6.530 7.322 -0.792 RESID 113 (Q): N 116.720 116.720 117.976 -1.256 RESID 113 (Q): HA 3.870 3.870 4.066 -0.196 RESID 113 (Q): C 178.040 178.040 178.772 -0.732 RESID 113 (Q): CA 58.590 58.590 58.365 0.225 RESID 113 (Q): CB 28.450 28.450 27.894 0.556 RESID 113 (Q): H 8.210 8.210 8.637 -0.427 RESID 114 (E): N 118.710 118.710 121.251 -2.541 RESID 114 (E): HA 3.940 3.940 4.047 -0.107 RESID 114 (E): C 178.790 178.790 179.161 -0.371 RESID 114 (E): CA 59.110 59.110 59.468 -0.358 RESID 114 (E): CB 29.680 29.680 29.234 0.446 RESID 114 (E): H 7.700 7.700 7.914 -0.214 RESID 115 (V): N 118.090 118.090 118.122 -0.032 RESID 115 (V): HA 3.750 3.750 3.811 -0.061 RESID 115 (V): C 177.860 177.860 178.863 -1.003 RESID 115 (V): CA 65.170 65.170 65.723 -0.553 RESID 115 (V): CB 32.590 32.590 31.878 0.712 RESID 115 (V): H 7.600 7.600 7.815 -0.215 RESID 116 (R): N 118.410 118.410 118.527 -0.117 RESID 116 (R): HA 4.160 4.160 4.183 -0.023 RESID 116 (R): C 177.430 177.430 177.248 0.182 RESID 116 (R): CA 57.740 57.740 57.962 -0.222 RESID 116 (R): CB 30.720 30.720 31.121 -0.401 RESID 116 (R): H 8.300 8.300 7.917 0.383 RESID 117 (E): N 118.300 118.300 119.043 -0.743 RESID 117 (E): HA 4.260 4.260 4.513 -0.253 RESID 117 (E): C 177.150 177.150 176.106 1.044 RESID 117 (E): CA 57.090 57.090 55.683 1.407 RESID 117 (E): CB 30.110 30.110 30.128 -0.018 RESID 117 (E): H 8.000 8.000 8.032 -0.032 RESID 118 (G): N 109.170 109.170 107.627 1.543 RESID 118 (G): C 173.440 173.440 174.122 -0.682 RESID 118 (G): CA 45.880 45.880 44.909 0.971 RESID 118 (G): H 7.930 7.930 8.286 -0.356 N HA C CA CB H RESID 68 (A): ----- -0.379 0.954 1.374 -1.390 ----- RESID 69 (G): -0.143 ----- -0.542 0.203 ----- -0.277 RESID 70 (R): -0.150 -0.413 1.039 0.463 -0.551 0.278 RESID 71 (Q): -0.487 -0.185 0.419 0.519 -0.553 -0.017 RESID 72 (V): 3.255 -0.004 -1.058 -0.132 1.034 -0.268 RESID 73 (P): ----- 0.447 -1.468 -2.058 0.618 ----- RESID 74 (S): 1.133 -0.523 -1.673 -3.460 0.792 -0.466 RESID 75 (K): 5.016 -0.322 -0.404 0.769 0.216 0.475 RESID 76 (V): 1.424 -0.098 ----- -0.481 -0.931 0.642 RESID 77 (I): ----- -0.033 ----- -1.623 -0.029 ----- RESID 78 (W): ----- 0.410 ----- -2.054 0.830 ----- RESID 79 (D): ----- -0.005 ----- -1.684 0.076 ----- RESID 80 (H): ----- 0.031 ----- -2.072 -0.069 ----- RESID 81 (L): 2.027 -0.078 -0.357 -1.003 -0.261 0.069 RESID 82 (S): 2.544 -0.103 -1.195 -1.353 -0.390 0.158 RESID 83 (T): -4.829 -0.116 -2.219 -3.067 0.899 -0.110 RESID 84 (M): 1.333 -0.194 -0.342 -1.080 0.430 -0.135 RESID 85 (Y): 0.763 -0.215 0.380 -0.522 -1.400 -0.292 RESID 86 (D): 2.693 0.142 0.362 -1.322 2.273 -0.272 RESID 87 (M): 2.515 -0.029 0.120 -1.066 0.153 -0.163 RESID 88 (Q): -0.691 0.144 -1.599 -2.308 1.143 0.277 RESID 89 (A): 1.239 0.222 -1.712 -2.391 0.893 0.018 RESID 90 (L): 2.272 0.239 -1.850 -2.175 0.725 0.033 RESID 91 (H): 0.907 0.061 -1.619 -1.672 -0.338 -0.577 RESID 92 (E): 2.794 0.191 -1.672 -0.432 0.524 -0.396 RESID 93 (S): 0.135 0.029 -0.623 -2.347 -0.081 0.221 RESID 94 (E): 1.304 -0.326 1.168 1.463 -0.113 0.663 RESID 95 (I): -2.011 -0.216 -0.426 0.835 -1.231 -0.558 RESID 96 (L): 1.983 -0.277 ----- 0.032 -0.370 -0.625 RESID 97 (P): ----- -0.302 -0.888 0.638 -0.303 ----- RESID 98 (F): -2.920 -0.319 ----- 0.299 0.486 0.053 RESID 99 (P): ----- -0.318 -0.158 0.097 -0.086 ----- RESID 100 (N): -5.523 -0.017 ----- -0.332 1.441 -0.245 RESID 101 (P): ----- 0.054 -0.895 -0.094 -0.290 ----- RESID 102 (E): -3.769 0.171 0.254 -0.846 0.625 -0.482 RESID 103 (R): 2.311 -0.121 0.381 -0.015 1.087 0.283 RESID 104 (N): ----- -0.354 -0.147 1.069 -0.471 ----- RESID 105 (F): 1.582 -0.428 -2.813 1.530 -1.185 -0.370 RESID 106 (V): 5.968 0.274 -0.422 -2.161 3.950 -1.599 RESID 107 (L): 0.042 -0.558 -0.901 -1.297 -0.927 -0.013 RESID 108 (P): ----- -0.233 -0.085 0.726 0.149 ----- RESID 109 (E): 1.323 -0.337 -0.715 -0.447 0.015 -0.295 RESID 110 (E): -1.851 -0.141 -0.249 0.530 0.037 0.348 RESID 111 (I): -1.771 -0.043 -1.557 -0.077 -0.090 -0.273 RESID 112 (I): -1.830 -0.345 -0.565 -0.176 1.078 -0.792 RESID 113 (Q): -1.256 -0.196 -0.732 0.225 0.556 -0.427 RESID 114 (E): -2.541 -0.107 -0.371 -0.358 0.446 -0.214 RESID 115 (V): -0.032 -0.061 -1.003 -0.553 0.712 -0.215 RESID 116 (R): -0.117 -0.023 0.182 -0.222 -0.401 0.383 RESID 117 (E): -0.743 -0.253 1.044 1.407 -0.018 -0.032 RESID 118 (G): 1.543 ----- -0.682 0.971 ----- -0.356 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 40 Average Difference: -0.386 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 52 Average Difference: 0.106 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 44 Average Difference: 0.562 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 52 Average Difference: 0.536 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 50 Average Difference: -0.191 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 40 Average Difference: 0.139 +/- 0.419 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 5.357 -0.637 RESID 67 (N): C 174.900 174.900 174.799 0.101 RESID 67 (N): CA 53.300 53.300 52.498 0.802 RESID 67 (N): CB 39.010 39.010 40.508 -1.498 RESID 68 (A): HA 4.260 4.260 4.385 -0.125 RESID 68 (A): C 178.060 178.060 178.149 -0.089 RESID 68 (A): CA 52.930 52.930 52.815 0.115 RESID 68 (A): CB 19.180 19.180 19.030 0.150 RESID 69 (G): N 107.810 107.810 107.744 0.066 RESID 69 (G): C 174.050 174.050 175.530 -1.480 RESID 69 (G): CA 45.420 45.420 45.315 0.105 RESID 69 (G): H 8.280 8.280 8.467 -0.187 RESID 70 (R): N 120.290 120.290 122.418 -2.128 RESID 70 (R): HA 4.300 4.300 4.669 -0.369 RESID 70 (R): C 176.090 176.090 176.228 -0.138 RESID 70 (R): CA 55.980 55.980 55.367 0.613 RESID 70 (R): CB 30.980 30.980 30.559 0.421 RESID 70 (R): H 8.010 8.010 8.567 -0.557 RESID 71 (Q): N 121.910 121.910 115.109 6.801 RESID 71 (Q): HA 4.330 4.330 3.932 0.398 RESID 71 (Q): C 175.540 175.540 175.929 -0.389 RESID 71 (Q): CA 55.700 55.700 57.677 -1.977 RESID 71 (Q): CB 29.710 29.710 27.093 2.617 RESID 71 (Q): H 8.380 8.380 8.300 0.080 RESID 72 (V): N 122.230 122.230 118.092 4.138 RESID 72 (V): HA 4.370 4.370 4.437 -0.067 RESID 72 (V): C 174.410 174.410 175.150 -0.740 RESID 72 (V): CA 59.700 59.700 59.835 -0.135 RESID 72 (V): CB 32.700 32.700 31.982 0.718 RESID 72 (V): H 8.100 8.100 7.892 0.208 RESID 73 (P): HA 4.360 4.360 4.308 0.052 RESID 73 (P): C 176.720 176.720 177.563 -0.843 RESID 73 (P): CA 63.390 63.390 64.090 -0.700 RESID 73 (P): CB 32.180 32.180 31.971 0.209 RESID 74 (S): N 115.590 115.590 115.835 -0.245 RESID 74 (S): HA 4.290 4.290 4.226 0.064 RESID 74 (S): C 174.570 174.570 175.458 -0.888 RESID 74 (S): CA 58.800 58.800 60.644 -1.844 RESID 74 (S): CB 63.850 63.850 62.878 0.972 RESID 74 (S): H 8.280 8.280 8.056 0.224 RESID 75 (K): N 122.790 122.790 121.736 1.054 RESID 75 (K): HA 4.280 4.280 4.373 -0.093 RESID 75 (K): C 176.260 176.260 174.697 1.563 RESID 75 (K): CA 56.720 56.720 55.796 0.924 RESID 75 (K): CB 33.270 33.270 30.249 3.021 RESID 75 (K): H 8.160 8.160 8.170 -0.010 RESID 76 (V): N 120.200 120.200 117.306 2.894 RESID 76 (V): HA 3.990 3.990 4.011 -0.021 RESID 76 (V): CA 62.880 62.880 63.316 -0.436 RESID 76 (V): CB 32.610 32.610 32.963 -0.353 RESID 76 (V): H 8.050 8.050 7.439 0.611 RESID 77 (I): HA 3.900 3.900 3.767 0.133 RESID 77 (I): CA 62.370 62.370 64.794 -2.424 RESID 77 (I): CB 38.290 38.290 37.896 0.394 RESID 78 (W): HA 4.600 4.600 4.293 0.307 RESID 78 (W): CA 57.380 57.380 57.926 -0.546 RESID 78 (W): CB 29.680 29.680 28.017 1.663 RESID 79 (D): HA 4.430 4.430 4.248 0.182 RESID 79 (D): CA 55.600 55.600 57.626 -2.026 RESID 79 (D): CB 40.930 40.930 40.627 0.303 RESID 80 (H): HA 4.450 4.450 4.400 0.050 RESID 80 (H): CA 57.410 57.410 58.625 -1.215 RESID 80 (H): CB 30.100 30.100 30.157 -0.057 RESID 81 (L): N 120.800 120.800 119.407 1.393 RESID 81 (L): HA 4.150 4.150 4.229 -0.079 RESID 81 (L): C 177.720 177.720 177.903 -0.183 RESID 81 (L): CA 56.450 56.450 57.580 -1.130 RESID 81 (L): CB 42.020 42.020 42.045 -0.025 RESID 81 (L): H 8.060 8.060 7.914 0.146 RESID 82 (S): N 114.200 114.200 113.137 1.063 RESID 82 (S): HA 4.280 4.280 4.455 -0.175 RESID 82 (S): C 175.270 175.270 176.546 -1.276 RESID 82 (S): CA 59.770 59.770 61.537 -1.767 RESID 82 (S): CB 63.510 63.510 63.558 -0.048 RESID 82 (S): H 8.130 8.130 7.899 0.231 RESID 83 (T): N 114.090 114.090 118.698 -4.608 RESID 83 (T): HA 4.270 4.270 4.160 0.110 RESID 83 (T): C 175.080 175.080 177.531 -2.451 RESID 83 (T): CA 62.800 62.800 65.992 -3.192 RESID 83 (T): CB 69.590 69.590 68.834 0.756 RESID 83 (T): H 7.850 7.850 7.926 -0.076 RESID 84 (M): N 120.600 120.600 117.845 2.755 RESID 84 (M): HA 4.250 4.250 4.507 -0.257 RESID 84 (M): C 175.990 175.990 176.314 -0.324 RESID 84 (M): CA 56.700 56.700 57.828 -1.128 RESID 84 (M): CB 33.060 33.060 32.398 0.662 RESID 84 (M): H 7.950 7.950 8.221 -0.271 RESID 85 (Y): N 118.980 118.980 118.511 0.469 RESID 85 (Y): HA 4.460 4.460 4.740 -0.280 RESID 85 (Y): C 175.490 175.490 174.632 0.858 RESID 85 (Y): CA 58.160 58.160 58.412 -0.252 RESID 85 (Y): CB 38.980 38.980 40.139 -1.159 RESID 85 (Y): H 7.810 7.810 7.954 -0.144 RESID 86 (D): N 120.810 120.810 118.958 1.852 RESID 86 (D): HA 4.520 4.520 4.225 0.295 RESID 86 (D): C 176.580 176.580 176.238 0.342 RESID 86 (D): CA 54.480 54.480 56.006 -1.526 RESID 86 (D): CB 41.100 41.100 39.499 1.601 RESID 86 (D): H 8.060 8.060 7.948 0.112 RESID 87 (M): N 120.410 120.410 117.225 3.185 RESID 87 (M): HA 4.290 4.290 4.200 0.090 RESID 87 (M): C 176.840 176.840 176.746 0.094 RESID 87 (M): CA 56.410 56.410 57.498 -1.089 RESID 87 (M): CB 32.690 32.690 32.315 0.375 RESID 87 (M): H 8.140 8.140 8.260 -0.120 RESID 88 (Q): N 119.480 119.480 119.585 -0.105 RESID 88 (Q): HA 4.150 4.150 3.990 0.160 RESID 88 (Q): C 176.180 176.180 177.877 -1.697 RESID 88 (Q): CA 56.980 56.980 59.153 -2.173 RESID 88 (Q): CB 29.020 29.020 27.965 1.055 RESID 88 (Q): H 8.190 8.190 7.934 0.256 RESID 89 (A): N 123.000 123.000 121.628 1.372 RESID 89 (A): HA 4.210 4.210 4.057 0.153 RESID 89 (A): C 177.920 177.920 179.627 -1.707 RESID 89 (A): CA 52.820 52.820 55.114 -2.294 RESID 89 (A): CB 19.040 19.040 18.076 0.964 RESID 89 (A): H 7.940 7.940 7.794 0.146 RESID 90 (L): N 119.700 119.700 114.967 4.733 RESID 90 (L): HA 4.170 4.170 4.182 -0.012 RESID 90 (L): C 177.380 177.380 179.454 -2.074 RESID 90 (L): CA 55.710 55.710 57.024 -1.314 RESID 90 (L): CB 42.300 42.300 41.255 1.045 RESID 90 (L): H 7.840 7.840 7.796 0.044 RESID 91 (H): N 118.220 118.220 117.371 0.849 RESID 91 (H): HA 4.550 4.550 4.891 -0.341 RESID 91 (H): C 175.270 175.270 176.877 -1.607 RESID 91 (H): CA 56.320 56.320 58.088 -1.768 RESID 91 (H): CB 30.250 30.250 29.851 0.399 RESID 91 (H): H 8.150 8.150 7.973 0.177 RESID 92 (E): N 121.200 121.200 117.877 3.323 RESID 92 (E): HA 4.170 4.170 4.277 -0.107 RESID 92 (E): C 176.470 176.470 178.273 -1.803 RESID 92 (E): CA 57.320 57.320 58.168 -0.848 RESID 92 (E): CB 30.150 30.150 29.841 0.309 RESID 92 (E): H 8.240 8.240 8.244 -0.004 RESID 93 (S): N 115.230 115.230 113.598 1.632 RESID 93 (S): HA 4.370 4.370 4.405 -0.035 RESID 93 (S): C 174.290 174.290 175.403 -1.113 RESID 93 (S): CA 58.730 58.730 59.813 -1.083 RESID 93 (S): CB 63.940 63.940 64.134 -0.194 RESID 93 (S): H 8.120 8.120 7.854 0.266 RESID 94 (E): N 121.920 121.920 121.869 0.051 RESID 94 (E): HA 4.250 4.250 4.715 -0.465 RESID 94 (E): C 176.000 176.000 174.995 1.005 RESID 94 (E): CA 56.800 56.800 54.872 1.928 RESID 94 (E): CB 30.450 30.450 29.575 0.875 RESID 94 (E): H 8.270 8.270 8.013 0.257 RESID 95 (I): N 120.000 120.000 121.838 -1.838 RESID 95 (I): HA 4.090 4.090 4.385 -0.295 RESID 95 (I): C 175.570 175.570 176.262 -0.692 RESID 95 (I): CA 60.900 60.900 60.562 0.338 RESID 95 (I): CB 38.790 38.790 39.276 -0.486 RESID 95 (I): H 7.850 7.850 8.320 -0.470 RESID 96 (L): N 126.350 126.350 119.380 6.970 RESID 96 (L): HA 4.470 4.470 4.769 -0.299 RESID 96 (L): CA 52.610 52.610 53.749 -1.139 RESID 96 (L): CB 42.210 42.210 40.581 1.629 RESID 96 (L): H 8.050 8.050 8.400 -0.350 RESID 97 (P): HA 4.340 4.340 4.295 0.045 RESID 97 (P): C 175.300 175.300 176.061 -0.761 RESID 97 (P): CA 63.220 63.220 62.317 0.903 RESID 97 (P): CB 31.660 31.660 31.842 -0.182 RESID 98 (F): N 117.600 117.600 118.683 -1.083 RESID 98 (F): HA 4.550 4.550 4.577 -0.027 RESID 98 (F): CA 53.510 53.510 54.295 -0.785 RESID 98 (F): CB 39.120 39.120 37.476 1.644 RESID 98 (F): H 7.100 7.100 6.832 0.268 RESID 99 (P): HA 4.180 4.180 4.421 -0.241 RESID 99 (P): C 175.650 175.650 176.016 -0.366 RESID 99 (P): CA 62.990 62.990 63.402 -0.412 RESID 99 (P): CB 31.530 31.530 31.824 -0.294 RESID 100 (N): N 119.390 119.390 123.076 -3.686 RESID 100 (N): HA 4.960 4.960 5.019 -0.059 RESID 100 (N): CA 50.970 50.970 51.348 -0.378 RESID 100 (N): CB 39.450 39.450 39.093 0.357 RESID 100 (N): H 8.120 8.120 8.588 -0.468 RESID 101 (P): HA 4.380 4.380 4.581 -0.201 RESID 101 (P): C 175.700 175.700 176.453 -0.753 RESID 101 (P): CA 62.880 62.880 62.344 0.535 RESID 101 (P): CB 32.060 32.060 32.584 -0.524 RESID 102 (E): N 118.390 118.390 120.738 -2.348 RESID 102 (E): HA 4.350 4.350 4.314 0.036 RESID 102 (E): C 176.670 176.670 176.124 0.546 RESID 102 (E): CA 56.740 56.740 56.921 -0.181 RESID 102 (E): CB 30.140 30.140 29.756 0.384 RESID 102 (E): H 8.080 8.080 8.605 -0.525 RESID 103 (R): N 126.310 126.310 123.368 2.942 RESID 103 (R): HA 4.470 4.470 4.577 -0.107 RESID 103 (R): C 175.430 175.430 175.493 -0.063 RESID 103 (R): CA 54.990 54.990 54.728 0.262 RESID 103 (R): CB 32.720 32.720 31.789 0.931 RESID 103 (R): H 8.740 8.740 8.375 0.365 RESID 104 (N): HA 4.600 4.600 4.666 -0.066 RESID 104 (N): C 174.960 174.960 175.162 -0.202 RESID 104 (N): CA 53.930 53.930 53.048 0.882 RESID 104 (N): CB 38.700 38.700 38.633 0.068 RESID 105 (F): N 125.700 125.700 125.670 0.030 RESID 105 (F): HA 3.950 3.950 4.348 -0.398 RESID 105 (F): C 172.900 172.900 175.278 -2.378 RESID 105 (F): CA 60.290 60.290 58.346 1.944 RESID 105 (F): CB 38.290 38.290 39.690 -1.400 RESID 105 (F): H 8.140 8.140 8.464 -0.324 RESID 106 (V): N 123.790 123.790 123.666 0.124 RESID 106 (V): HA 4.170 4.170 4.263 -0.093 RESID 106 (V): C 174.210 174.210 173.927 0.283 RESID 106 (V): CA 60.190 60.190 60.356 -0.166 RESID 106 (V): CB 35.500 35.500 33.932 1.568 RESID 106 (V): H 6.160 6.160 7.668 -1.508 RESID 107 (L): N 128.500 128.500 126.095 2.405 RESID 107 (L): HA 4.250 4.250 4.598 -0.348 RESID 107 (L): C 174.180 174.180 174.865 -0.685 RESID 107 (L): CA 51.830 51.830 51.559 0.271 RESID 107 (L): CB 41.760 41.760 42.910 -1.150 RESID 107 (L): H 8.340 8.340 8.070 0.270 RESID 108 (P): HA 4.160 4.160 4.396 -0.236 RESID 108 (P): C 177.530 177.530 177.013 0.517 RESID 108 (P): CA 63.450 63.450 63.094 0.356 RESID 108 (P): CB 32.660 32.660 32.509 0.151 RESID 109 (E): N 125.820 125.820 125.646 0.174 RESID 109 (E): HA 3.650 3.650 3.908 -0.258 RESID 109 (E): C 177.820 177.820 178.548 -0.728 RESID 109 (E): CA 59.360 59.360 60.163 -0.803 RESID 109 (E): CB 29.480 29.480 29.366 0.114 RESID 109 (E): H 8.630 8.630 8.956 -0.326 RESID 110 (E): N 116.980 116.980 118.923 -1.943 RESID 110 (E): HA 3.980 3.980 4.100 -0.120 RESID 110 (E): C 178.710 178.710 178.843 -0.133 RESID 110 (E): CA 59.540 59.540 58.932 0.608 RESID 110 (E): CB 28.780 28.780 28.836 -0.056 RESID 110 (E): H 9.270 9.270 8.919 0.351 RESID 111 (I): N 118.810 118.810 120.693 -1.883 RESID 111 (I): HA 3.770 3.770 3.883 -0.113 RESID 111 (I): C 176.420 176.420 178.045 -1.625 RESID 111 (I): CA 64.560 64.560 64.539 0.021 RESID 111 (I): CB 38.020 38.020 38.235 -0.215 RESID 111 (I): H 7.170 7.170 7.561 -0.391 RESID 112 (I): N 118.480 118.480 121.108 -2.628 RESID 112 (I): HA 3.240 3.240 3.531 -0.291 RESID 112 (I): C 177.830 177.830 178.208 -0.378 RESID 112 (I): CA 65.330 65.330 65.761 -0.431 RESID 112 (I): CB 38.520 38.520 37.459 1.061 RESID 112 (I): H 6.530 6.530 7.439 -0.909 RESID 113 (Q): N 116.720 116.720 117.312 -0.592 RESID 113 (Q): HA 3.870 3.870 3.966 -0.096 RESID 113 (Q): C 178.040 178.040 178.613 -0.573 RESID 113 (Q): CA 58.590 58.590 58.561 0.029 RESID 113 (Q): CB 28.450 28.450 27.784 0.666 RESID 113 (Q): H 8.210 8.210 8.597 -0.387 RESID 114 (E): N 118.710 118.710 120.349 -1.639 RESID 114 (E): HA 3.940 3.940 4.023 -0.083 RESID 114 (E): C 178.790 178.790 179.156 -0.366 RESID 114 (E): CA 59.110 59.110 59.613 -0.503 RESID 114 (E): CB 29.680 29.680 29.590 0.090 RESID 114 (E): H 7.700 7.700 7.747 -0.047 RESID 115 (V): N 118.090 118.090 118.973 -0.883 RESID 115 (V): HA 3.750 3.750 3.771 -0.021 RESID 115 (V): C 177.860 177.860 178.694 -0.834 RESID 115 (V): CA 65.170 65.170 65.850 -0.680 RESID 115 (V): CB 32.590 32.590 31.226 1.364 RESID 115 (V): H 7.600 7.600 7.967 -0.367 RESID 116 (R): N 118.410 118.410 118.521 -0.111 RESID 116 (R): HA 4.160 4.160 4.115 0.045 RESID 116 (R): C 177.430 177.430 178.753 -1.323 RESID 116 (R): CA 57.740 57.740 57.747 -0.007 RESID 116 (R): CB 30.720 30.720 29.795 0.925 RESID 116 (R): H 8.300 8.300 8.227 0.073 RESID 117 (E): N 118.300 118.300 117.879 0.421 RESID 117 (E): HA 4.260 4.260 4.218 0.042 RESID 117 (E): C 177.150 177.150 177.154 -0.004 RESID 117 (E): CA 57.090 57.090 56.600 0.490 RESID 117 (E): CB 30.110 30.110 30.540 -0.430 RESID 117 (E): H 8.000 8.000 8.128 -0.128 RESID 118 (G): N 109.170 109.170 107.154 2.016 RESID 118 (G): C 173.440 173.440 174.402 -0.962 RESID 118 (G): CA 45.880 45.880 45.827 0.054 RESID 118 (G): H 7.930 7.930 7.877 0.053 N HA C CA CB H RESID 68 (A): ----- -0.125 -0.089 0.115 0.150 ----- RESID 69 (G): 0.066 ----- -1.480 0.105 ----- -0.187 RESID 70 (R): -2.128 -0.369 -0.138 0.613 0.421 -0.557 RESID 71 (Q): 6.801 0.398 -0.389 -1.977 2.617 0.080 RESID 72 (V): 4.138 -0.067 -0.740 -0.135 0.718 0.208 RESID 73 (P): ----- 0.052 -0.843 -0.700 0.209 ----- RESID 74 (S): -0.245 0.064 -0.888 -1.844 0.972 0.224 RESID 75 (K): 1.054 -0.093 1.563 0.924 3.021 -0.010 RESID 76 (V): 2.894 -0.021 ----- -0.436 -0.353 0.611 RESID 77 (I): ----- 0.133 ----- -2.424 0.394 ----- RESID 78 (W): ----- 0.307 ----- -0.546 1.663 ----- RESID 79 (D): ----- 0.182 ----- -2.026 0.303 ----- RESID 80 (H): ----- 0.050 ----- -1.215 -0.057 ----- RESID 81 (L): 1.393 -0.079 -0.183 -1.130 -0.025 0.146 RESID 82 (S): 1.063 -0.175 -1.276 -1.767 -0.048 0.231 RESID 83 (T): -4.608 0.110 -2.451 -3.192 0.756 -0.076 RESID 84 (M): 2.755 -0.257 -0.324 -1.128 0.662 -0.271 RESID 85 (Y): 0.469 -0.280 0.858 -0.252 -1.159 -0.144 RESID 86 (D): 1.852 0.295 0.342 -1.526 1.601 0.112 RESID 87 (M): 3.185 0.090 0.094 -1.089 0.375 -0.120 RESID 88 (Q): -0.105 0.160 -1.697 -2.173 1.055 0.256 RESID 89 (A): 1.372 0.153 -1.707 -2.294 0.964 0.146 RESID 90 (L): 4.733 -0.012 -2.074 -1.314 1.045 0.044 RESID 91 (H): 0.849 -0.341 -1.607 -1.768 0.399 0.177 RESID 92 (E): 3.323 -0.107 -1.803 -0.848 0.309 -0.004 RESID 93 (S): 1.632 -0.035 -1.113 -1.083 -0.194 0.266 RESID 94 (E): 0.051 -0.465 1.005 1.928 0.875 0.257 RESID 95 (I): -1.838 -0.295 -0.692 0.338 -0.486 -0.470 RESID 96 (L): 6.970 -0.299 ----- -1.139 1.629 -0.350 RESID 97 (P): ----- 0.045 -0.761 0.903 -0.182 ----- RESID 98 (F): -1.083 -0.027 ----- -0.785 1.644 0.268 RESID 99 (P): ----- -0.241 -0.366 -0.412 -0.294 ----- RESID 100 (N): -3.686 -0.059 ----- -0.378 0.357 -0.468 RESID 101 (P): ----- -0.201 -0.753 0.535 -0.524 ----- RESID 102 (E): -2.348 0.036 0.546 -0.181 0.384 -0.525 RESID 103 (R): 2.942 -0.107 -0.063 0.262 0.931 0.365 RESID 104 (N): ----- -0.066 -0.202 0.882 0.068 ----- RESID 105 (F): 0.030 -0.398 -2.378 1.944 -1.400 -0.324 RESID 106 (V): 0.124 -0.093 0.283 -0.166 1.568 -1.508 RESID 107 (L): 2.405 -0.348 -0.685 0.271 -1.150 0.270 RESID 108 (P): ----- -0.236 0.517 0.356 0.151 ----- RESID 109 (E): 0.174 -0.258 -0.728 -0.803 0.114 -0.326 RESID 110 (E): -1.943 -0.120 -0.133 0.608 -0.056 0.351 RESID 111 (I): -1.883 -0.113 -1.625 0.021 -0.215 -0.391 RESID 112 (I): -2.628 -0.291 -0.378 -0.431 1.061 -0.909 RESID 113 (Q): -0.592 -0.096 -0.573 0.029 0.666 -0.387 RESID 114 (E): -1.639 -0.083 -0.366 -0.503 0.090 -0.047 RESID 115 (V): -0.883 -0.021 -0.834 -0.680 1.364 -0.367 RESID 116 (R): -0.111 0.045 -1.323 -0.007 0.925 0.073 RESID 117 (E): 0.421 0.042 -0.004 0.490 -0.430 -0.128 RESID 118 (G): 2.016 ----- -0.962 0.054 ----- 0.053 DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 40 Average Difference: -0.675 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 52 Average Difference: 0.072 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 44 Average Difference: 0.598 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 52 Average Difference: 0.484 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 50 Average Difference: -0.428 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 40 Average Difference: 0.086 +/- 0.392 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.740 -0.020 RESID 67 (N): C 174.900 174.900 174.341 0.559 RESID 67 (N): CA 53.300 53.300 53.080 0.220 RESID 67 (N): CB 39.010 39.010 39.557 -0.547 RESID 68 (A): HA 4.260 4.260 4.614 -0.354 RESID 68 (A): C 178.060 178.060 177.477 0.583 RESID 68 (A): CA 52.930 52.930 51.637 1.293 RESID 68 (A): CB 19.180 19.180 20.297 -1.117 RESID 69 (G): N 107.810 107.810 109.256 -1.446 RESID 69 (G): C 174.050 174.050 174.162 -0.112 RESID 69 (G): CA 45.420 45.420 44.716 0.704 RESID 69 (G): H 8.280 8.280 8.437 -0.157 RESID 70 (R): N 120.290 120.290 122.807 -2.517 RESID 70 (R): HA 4.300 4.300 4.642 -0.342 RESID 70 (R): C 176.090 176.090 175.960 0.130 RESID 70 (R): CA 55.980 55.980 55.008 0.972 RESID 70 (R): CB 30.980 30.980 30.897 0.083 RESID 70 (R): H 8.010 8.010 8.034 -0.024 RESID 71 (Q): N 121.910 121.910 120.340 1.570 RESID 71 (Q): HA 4.330 4.330 4.342 -0.012 RESID 71 (Q): C 175.540 175.540 174.489 1.051 RESID 71 (Q): CA 55.700 55.700 55.901 -0.201 RESID 71 (Q): CB 29.710 29.710 29.407 0.302 RESID 71 (Q): H 8.380 8.380 8.901 -0.521 RESID 72 (V): N 122.230 122.230 115.948 6.282 RESID 72 (V): HA 4.370 4.370 4.664 -0.294 RESID 72 (V): C 174.410 174.410 174.364 0.046 RESID 72 (V): CA 59.700 59.700 58.485 1.215 RESID 72 (V): CB 32.700 32.700 33.462 -0.762 RESID 72 (V): H 8.100 8.100 7.434 0.666 RESID 73 (P): HA 4.360 4.360 4.282 0.078 RESID 73 (P): C 176.720 176.720 178.135 -1.415 RESID 73 (P): CA 63.390 63.390 65.380 -1.990 RESID 73 (P): CB 32.180 32.180 31.771 0.409 RESID 74 (S): N 115.590 115.590 113.646 1.944 RESID 74 (S): HA 4.290 4.290 4.060 0.230 RESID 74 (S): C 174.570 174.570 175.317 -0.747 RESID 74 (S): CA 58.800 58.800 60.803 -2.003 RESID 74 (S): CB 63.850 63.850 62.733 1.117 RESID 74 (S): H 8.280 8.280 8.577 -0.297 RESID 75 (K): N 122.790 122.790 119.701 3.089 RESID 75 (K): HA 4.280 4.280 4.305 -0.025 RESID 75 (K): C 176.260 176.260 177.224 -0.964 RESID 75 (K): CA 56.720 56.720 55.983 0.737 RESID 75 (K): CB 33.270 33.270 32.021 1.249 RESID 75 (K): H 8.160 8.160 7.540 0.620 RESID 76 (V): N 120.200 120.200 115.086 5.114 RESID 76 (V): HA 3.990 3.990 4.169 -0.179 RESID 76 (V): CA 62.880 62.880 63.772 -0.892 RESID 76 (V): CB 32.610 32.610 32.356 0.254 RESID 76 (V): H 8.050 8.050 7.314 0.736 RESID 77 (I): HA 3.900 3.900 3.674 0.226 RESID 77 (I): CA 62.370 62.370 64.008 -1.638 RESID 77 (I): CB 38.290 38.290 37.793 0.497 RESID 78 (W): HA 4.600 4.600 4.318 0.282 RESID 78 (W): CA 57.380 57.380 58.564 -1.184 RESID 78 (W): CB 29.680 29.680 28.654 1.026 RESID 79 (D): HA 4.430 4.430 4.420 0.010 RESID 79 (D): CA 55.600 55.600 57.442 -1.842 RESID 79 (D): CB 40.930 40.930 40.874 0.056 RESID 80 (H): HA 4.450 4.450 4.356 0.094 RESID 80 (H): CA 57.410 57.410 58.649 -1.239 RESID 80 (H): CB 30.100 30.100 30.166 -0.066 RESID 81 (L): N 120.800 120.800 118.745 2.055 RESID 81 (L): HA 4.150 4.150 4.233 -0.083 RESID 81 (L): C 177.720 177.720 178.137 -0.417 RESID 81 (L): CA 56.450 56.450 57.623 -1.173 RESID 81 (L): CB 42.020 42.020 42.383 -0.363 RESID 81 (L): H 8.060 8.060 8.085 -0.025 RESID 82 (S): N 114.200 114.200 111.630 2.570 RESID 82 (S): HA 4.280 4.280 4.477 -0.197 RESID 82 (S): C 175.270 175.270 176.780 -1.510 RESID 82 (S): CA 59.770 59.770 61.190 -1.420 RESID 82 (S): CB 63.510 63.510 63.957 -0.447 RESID 82 (S): H 8.130 8.130 7.973 0.157 RESID 83 (T): N 114.090 114.090 118.706 -4.616 RESID 83 (T): HA 4.270 4.270 4.304 -0.034 RESID 83 (T): C 175.080 175.080 176.403 -1.323 RESID 83 (T): CA 62.800 62.800 65.218 -2.418 RESID 83 (T): CB 69.590 69.590 68.699 0.891 RESID 83 (T): H 7.850 7.850 8.239 -0.389 RESID 84 (M): N 120.600 120.600 117.503 3.097 RESID 84 (M): HA 4.250 4.250 4.460 -0.210 RESID 84 (M): C 175.990 175.990 176.412 -0.422 RESID 84 (M): CA 56.700 56.700 57.448 -0.748 RESID 84 (M): CB 33.060 33.060 33.230 -0.170 RESID 84 (M): H 7.950 7.950 8.035 -0.085 RESID 85 (Y): N 118.980 118.980 118.109 0.871 RESID 85 (Y): HA 4.460 4.460 4.701 -0.241 RESID 85 (Y): C 175.490 175.490 174.964 0.526 RESID 85 (Y): CA 58.160 58.160 58.658 -0.498 RESID 85 (Y): CB 38.980 38.980 40.401 -1.421 RESID 85 (Y): H 7.810 7.810 8.219 -0.409 RESID 86 (D): N 120.810 120.810 118.477 2.333 RESID 86 (D): HA 4.520 4.520 4.241 0.279 RESID 86 (D): C 176.580 176.580 176.498 0.082 RESID 86 (D): CA 54.480 54.480 55.672 -1.192 RESID 86 (D): CB 41.100 41.100 38.898 2.202 RESID 86 (D): H 8.060 8.060 8.492 -0.432 RESID 87 (M): N 120.410 120.410 117.607 2.803 RESID 87 (M): HA 4.290 4.290 4.329 -0.039 RESID 87 (M): C 176.840 176.840 176.834 0.006 RESID 87 (M): CA 56.410 56.410 57.492 -1.082 RESID 87 (M): CB 32.690 32.690 32.619 0.071 RESID 87 (M): H 8.140 8.140 8.321 -0.181 RESID 88 (Q): N 119.480 119.480 119.940 -0.460 RESID 88 (Q): HA 4.150 4.150 3.918 0.232 RESID 88 (Q): C 176.180 176.180 177.984 -1.804 RESID 88 (Q): CA 56.980 56.980 58.783 -1.803 RESID 88 (Q): CB 29.020 29.020 27.889 1.131 RESID 88 (Q): H 8.190 8.190 8.269 -0.079 RESID 89 (A): N 123.000 123.000 121.302 1.698 RESID 89 (A): HA 4.210 4.210 3.946 0.264 RESID 89 (A): C 177.920 177.920 179.554 -1.634 RESID 89 (A): CA 52.820 52.820 54.916 -2.096 RESID 89 (A): CB 19.040 19.040 17.945 1.095 RESID 89 (A): H 7.940 7.940 8.036 -0.096 RESID 90 (L): N 119.700 119.700 115.944 3.756 RESID 90 (L): HA 4.170 4.170 4.164 0.006 RESID 90 (L): C 177.380 177.380 179.384 -2.004 RESID 90 (L): CA 55.710 55.710 56.962 -1.252 RESID 90 (L): CB 42.300 42.300 41.712 0.588 RESID 90 (L): H 7.840 7.840 7.793 0.047 RESID 91 (H): N 118.220 118.220 114.431 3.789 RESID 91 (H): HA 4.550 4.550 4.823 -0.273 RESID 91 (H): C 175.270 175.270 176.971 -1.701 RESID 91 (H): CA 56.320 56.320 56.668 -0.348 RESID 91 (H): CB 30.250 30.250 29.436 0.814 RESID 91 (H): H 8.150 8.150 8.200 -0.050 RESID 92 (E): N 121.200 121.200 120.395 0.805 RESID 92 (E): HA 4.170 4.170 4.113 0.057 RESID 92 (E): C 176.470 176.470 178.166 -1.696 RESID 92 (E): CA 57.320 57.320 57.983 -0.663 RESID 92 (E): CB 30.150 30.150 29.435 0.715 RESID 92 (E): H 8.240 8.240 7.714 0.526 RESID 93 (S): N 115.230 115.230 113.597 1.633 RESID 93 (S): HA 4.370 4.370 4.318 0.052 RESID 93 (S): C 174.290 174.290 175.362 -1.072 RESID 93 (S): CA 58.730 58.730 60.006 -1.276 RESID 93 (S): CB 63.940 63.940 63.663 0.277 RESID 93 (S): H 8.120 8.120 7.837 0.283 RESID 94 (E): N 121.920 121.920 121.253 0.667 RESID 94 (E): HA 4.250 4.250 4.599 -0.349 RESID 94 (E): C 176.000 176.000 174.834 1.166 RESID 94 (E): CA 56.800 56.800 55.118 1.682 RESID 94 (E): CB 30.450 30.450 30.324 0.126 RESID 94 (E): H 8.270 8.270 7.505 0.765 RESID 95 (I): N 120.000 120.000 125.112 -5.112 RESID 95 (I): HA 4.090 4.090 4.415 -0.325 RESID 95 (I): C 175.570 175.570 175.695 -0.125 RESID 95 (I): CA 60.900 60.900 61.421 -0.521 RESID 95 (I): CB 38.790 38.790 38.879 -0.089 RESID 95 (I): H 7.850 7.850 8.284 -0.434 RESID 96 (L): N 126.350 126.350 127.533 -1.183 RESID 96 (L): HA 4.470 4.470 4.864 -0.394 RESID 96 (L): CA 52.610 52.610 51.447 1.163 RESID 96 (L): CB 42.210 42.210 42.005 0.205 RESID 96 (L): H 8.050 8.050 8.539 -0.489 RESID 97 (P): HA 4.340 4.340 4.583 -0.243 RESID 97 (P): C 175.300 175.300 176.663 -1.363 RESID 97 (P): CA 63.220 63.220 62.842 0.379 RESID 97 (P): CB 31.660 31.660 32.377 -0.717 RESID 98 (F): N 117.600 117.600 118.428 -0.828 RESID 98 (F): HA 4.550 4.550 4.419 0.131 RESID 98 (F): CA 53.510 53.510 56.591 -3.081 RESID 98 (F): CB 39.120 39.120 37.692 1.428 RESID 98 (F): H 7.100 7.100 8.549 -1.449 RESID 99 (P): HA 4.180 4.180 4.673 -0.493 RESID 99 (P): C 175.650 175.650 175.703 -0.053 RESID 99 (P): CA 62.990 62.990 62.813 0.177 RESID 99 (P): CB 31.530 31.530 30.583 0.947 RESID 100 (N): N 119.390 119.390 121.314 -1.924 RESID 100 (N): HA 4.960 4.960 4.859 0.101 RESID 100 (N): CA 50.970 50.970 50.467 0.503 RESID 100 (N): CB 39.450 39.450 39.565 -0.115 RESID 100 (N): H 8.120 8.120 7.908 0.212 RESID 101 (P): HA 4.380 4.380 4.537 -0.157 RESID 101 (P): C 175.700 175.700 176.526 -0.826 RESID 101 (P): CA 62.880 62.880 62.197 0.683 RESID 101 (P): CB 32.060 32.060 32.537 -0.477 RESID 102 (E): N 118.390 118.390 120.091 -1.701 RESID 102 (E): HA 4.350 4.350 4.151 0.199 RESID 102 (E): C 176.670 176.670 175.840 0.830 RESID 102 (E): CA 56.740 56.740 56.823 -0.083 RESID 102 (E): CB 30.140 30.140 28.943 1.197 RESID 102 (E): H 8.080 8.080 8.563 -0.483 RESID 103 (R): N 126.310 126.310 125.100 1.210 RESID 103 (R): HA 4.470 4.470 4.427 0.043 RESID 103 (R): C 175.430 175.430 175.618 -0.188 RESID 103 (R): CA 54.990 54.990 54.901 0.089 RESID 103 (R): CB 32.720 32.720 30.539 2.181 RESID 103 (R): H 8.740 8.740 8.160 0.580 RESID 104 (N): HA 4.600 4.600 4.529 0.071 RESID 104 (N): C 174.960 174.960 174.932 0.028 RESID 104 (N): CA 53.930 53.930 53.528 0.402 RESID 104 (N): CB 38.700 38.700 39.066 -0.366 RESID 105 (F): N 125.700 125.700 127.564 -1.864 RESID 105 (F): HA 3.950 3.950 4.459 -0.509 RESID 105 (F): C 172.900 172.900 174.926 -2.026 RESID 105 (F): CA 60.290 60.290 57.976 2.314 RESID 105 (F): CB 38.290 38.290 39.151 -0.861 RESID 105 (F): H 8.140 8.140 8.429 -0.289 RESID 106 (V): N 123.790 123.790 129.193 -5.403 RESID 106 (V): HA 4.170 4.170 3.948 0.222 RESID 106 (V): C 174.210 174.210 174.428 -0.218 RESID 106 (V): CA 60.190 60.190 60.556 -0.366 RESID 106 (V): CB 35.500 35.500 32.788 2.712 RESID 106 (V): H 6.160 6.160 7.935 -1.775 RESID 107 (L): N 128.500 128.500 129.975 -1.475 RESID 107 (L): HA 4.250 4.250 3.915 0.335 RESID 107 (L): C 174.180 174.180 174.947 -0.767 RESID 107 (L): CA 51.830 51.830 53.167 -1.337 RESID 107 (L): CB 41.760 41.760 42.047 -0.287 RESID 107 (L): H 8.340 8.340 8.053 0.287 RESID 108 (P): HA 4.160 4.160 4.374 -0.214 RESID 108 (P): C 177.530 177.530 177.609 -0.079 RESID 108 (P): CA 63.450 63.450 63.038 0.412 RESID 108 (P): CB 32.660 32.660 32.258 0.402 RESID 109 (E): N 125.820 125.820 124.293 1.527 RESID 109 (E): HA 3.650 3.650 3.881 -0.231 RESID 109 (E): C 177.820 177.820 178.512 -0.692 RESID 109 (E): CA 59.360 59.360 60.213 -0.853 RESID 109 (E): CB 29.480 29.480 29.231 0.249 RESID 109 (E): H 8.630 8.630 9.027 -0.397 RESID 110 (E): N 116.980 116.980 118.731 -1.751 RESID 110 (E): HA 3.980 3.980 4.102 -0.122 RESID 110 (E): C 178.710 178.710 178.992 -0.282 RESID 110 (E): CA 59.540 59.540 59.037 0.503 RESID 110 (E): CB 28.780 28.780 28.758 0.023 RESID 110 (E): H 9.270 9.270 8.911 0.359 RESID 111 (I): N 118.810 118.810 120.645 -1.835 RESID 111 (I): HA 3.770 3.770 3.789 -0.019 RESID 111 (I): C 176.420 176.420 178.044 -1.624 RESID 111 (I): CA 64.560 64.560 64.525 0.035 RESID 111 (I): CB 38.020 38.020 38.087 -0.067 RESID 111 (I): H 7.170 7.170 7.417 -0.247 RESID 112 (I): N 118.480 118.480 120.410 -1.930 RESID 112 (I): HA 3.240 3.240 3.489 -0.249 RESID 112 (I): C 177.830 177.830 178.196 -0.366 RESID 112 (I): CA 65.330 65.330 65.776 -0.446 RESID 112 (I): CB 38.520 38.520 37.388 1.132 RESID 112 (I): H 6.530 6.530 7.508 -0.978 RESID 113 (Q): N 116.720 116.720 118.028 -1.308 RESID 113 (Q): HA 3.870 3.870 3.947 -0.077 RESID 113 (Q): C 178.040 178.040 178.617 -0.577 RESID 113 (Q): CA 58.590 58.590 59.178 -0.588 RESID 113 (Q): CB 28.450 28.450 28.423 0.027 RESID 113 (Q): H 8.210 8.210 8.557 -0.347 RESID 114 (E): N 118.710 118.710 120.495 -1.785 RESID 114 (E): HA 3.940 3.940 4.033 -0.093 RESID 114 (E): C 178.790 178.790 179.146 -0.356 RESID 114 (E): CA 59.110 59.110 59.452 -0.342 RESID 114 (E): CB 29.680 29.680 29.571 0.109 RESID 114 (E): H 7.700 7.700 7.901 -0.201 RESID 115 (V): N 118.090 118.090 118.960 -0.870 RESID 115 (V): HA 3.750 3.750 3.801 -0.051 RESID 115 (V): C 177.860 177.860 177.884 -0.024 RESID 115 (V): CA 65.170 65.170 66.409 -1.238 RESID 115 (V): CB 32.590 32.590 31.923 0.667 RESID 115 (V): H 7.600 7.600 7.717 -0.117 RESID 116 (R): N 118.410 118.410 118.120 0.290 RESID 116 (R): HA 4.160 4.160 4.178 -0.018 RESID 116 (R): C 177.430 177.430 178.179 -0.749 RESID 116 (R): CA 57.740 57.740 59.009 -1.269 RESID 116 (R): CB 30.720 30.720 30.865 -0.145 RESID 116 (R): H 8.300 8.300 8.211 0.089 RESID 117 (E): N 118.300 118.300 116.573 1.727 RESID 117 (E): HA 4.260 4.260 4.443 -0.183 RESID 117 (E): C 177.150 177.150 177.911 -0.761 RESID 117 (E): CA 57.090 57.090 55.934 1.155 RESID 117 (E): CB 30.110 30.110 30.109 0.001 RESID 117 (E): H 8.000 8.000 8.359 -0.359 RESID 118 (G): N 109.170 109.170 109.903 -0.733 RESID 118 (G): C 173.440 173.440 173.791 -0.351 RESID 118 (G): CA 45.880 45.880 44.792 1.088 RESID 118 (G): H 7.930 7.930 7.849 0.081 N HA C CA CB H RESID 68 (A): ----- -0.354 0.583 1.293 -1.117 ----- RESID 69 (G): -1.446 ----- -0.112 0.704 ----- -0.157 RESID 70 (R): -2.517 -0.342 0.130 0.972 0.083 -0.024 RESID 71 (Q): 1.570 -0.012 1.051 -0.201 0.302 -0.521 RESID 72 (V): 6.282 -0.294 0.046 1.215 -0.762 0.666 RESID 73 (P): ----- 0.078 -1.415 -1.990 0.409 ----- RESID 74 (S): 1.944 0.230 -0.747 -2.003 1.117 -0.297 RESID 75 (K): 3.089 -0.025 -0.964 0.737 1.249 0.620 RESID 76 (V): 5.114 -0.179 ----- -0.892 0.254 0.736 RESID 77 (I): ----- 0.226 ----- -1.638 0.497 ----- RESID 78 (W): ----- 0.282 ----- -1.184 1.026 ----- RESID 79 (D): ----- 0.010 ----- -1.842 0.056 ----- RESID 80 (H): ----- 0.094 ----- -1.239 -0.066 ----- RESID 81 (L): 2.055 -0.083 -0.417 -1.173 -0.363 -0.025 RESID 82 (S): 2.570 -0.197 -1.510 -1.420 -0.447 0.157 RESID 83 (T): -4.616 -0.034 -1.323 -2.418 0.891 -0.389 RESID 84 (M): 3.097 -0.210 -0.422 -0.748 -0.170 -0.085 RESID 85 (Y): 0.871 -0.241 0.526 -0.498 -1.421 -0.409 RESID 86 (D): 2.333 0.279 0.082 -1.192 2.202 -0.432 RESID 87 (M): 2.803 -0.039 0.006 -1.082 0.071 -0.181 RESID 88 (Q): -0.460 0.232 -1.804 -1.803 1.131 -0.079 RESID 89 (A): 1.698 0.264 -1.634 -2.096 1.095 -0.096 RESID 90 (L): 3.756 0.006 -2.004 -1.252 0.588 0.047 RESID 91 (H): 3.789 -0.273 -1.701 -0.348 0.814 -0.050 RESID 92 (E): 0.805 0.057 -1.696 -0.663 0.715 0.526 RESID 93 (S): 1.633 0.052 -1.072 -1.276 0.277 0.283 RESID 94 (E): 0.667 -0.349 1.166 1.682 0.126 0.765 RESID 95 (I): -5.112 -0.325 -0.125 -0.521 -0.089 -0.434 RESID 96 (L): -1.183 -0.394 ----- 1.163 0.205 -0.489 RESID 97 (P): ----- -0.243 -1.363 0.379 -0.717 ----- RESID 98 (F): -0.828 0.131 ----- -3.081 1.428 -1.449 RESID 99 (P): ----- -0.493 -0.053 0.177 0.947 ----- RESID 100 (N): -1.924 0.101 ----- 0.503 -0.115 0.212 RESID 101 (P): ----- -0.157 -0.826 0.683 -0.477 ----- RESID 102 (E): -1.701 0.199 0.830 -0.083 1.197 -0.483 RESID 103 (R): 1.210 0.043 -0.188 0.089 2.181 0.580 RESID 104 (N): ----- 0.071 0.028 0.402 -0.366 ----- RESID 105 (F): -1.864 -0.509 -2.026 2.314 -0.861 -0.289 RESID 106 (V): -5.403 0.222 -0.218 -0.366 2.712 -1.775 RESID 107 (L): -1.475 0.335 -0.767 -1.337 -0.287 0.287 RESID 108 (P): ----- -0.214 -0.079 0.412 0.402 ----- RESID 109 (E): 1.527 -0.231 -0.692 -0.853 0.249 -0.397 RESID 110 (E): -1.751 -0.122 -0.282 0.503 0.023 0.359 RESID 111 (I): -1.835 -0.019 -1.624 0.035 -0.067 -0.247 RESID 112 (I): -1.930 -0.249 -0.366 -0.446 1.132 -0.978 RESID 113 (Q): -1.308 -0.077 -0.577 -0.588 0.027 -0.347 RESID 114 (E): -1.785 -0.093 -0.356 -0.342 0.109 -0.201 RESID 115 (V): -0.870 -0.051 -0.024 -1.238 0.667 -0.117 RESID 116 (R): 0.290 -0.018 -0.749 -1.269 -0.145 0.089 RESID 117 (E): 1.727 -0.183 -0.761 1.155 0.001 -0.359 RESID 118 (G): -0.733 ----- -0.351 1.088 ----- 0.081 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 40 Average Difference: -0.252 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 52 Average Difference: 0.068 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 44 Average Difference: 0.528 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 52 Average Difference: 0.411 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 50 Average Difference: -0.323 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 40 Average Difference: 0.123 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.428 0.292 RESID 67 (N): C 174.900 174.900 173.137 1.763 RESID 67 (N): CA 53.300 53.300 53.316 -0.016 RESID 67 (N): CB 39.010 39.010 38.705 0.305 RESID 68 (A): HA 4.260 4.260 4.625 -0.365 RESID 68 (A): C 178.060 178.060 176.885 1.175 RESID 68 (A): CA 52.930 52.930 51.725 1.205 RESID 68 (A): CB 19.180 19.180 21.236 -2.056 RESID 69 (G): N 107.810 107.810 109.557 -1.747 RESID 69 (G): C 174.050 174.050 174.842 -0.792 RESID 69 (G): CA 45.420 45.420 44.708 0.712 RESID 69 (G): H 8.280 8.280 8.410 -0.130 RESID 70 (R): N 120.290 120.290 123.693 -3.403 RESID 70 (R): HA 4.300 4.300 4.348 -0.048 RESID 70 (R): C 176.090 176.090 175.863 0.227 RESID 70 (R): CA 55.980 55.980 55.706 0.274 RESID 70 (R): CB 30.980 30.980 29.034 1.946 RESID 70 (R): H 8.010 8.010 8.459 -0.449 RESID 71 (Q): N 121.910 121.910 120.718 1.192 RESID 71 (Q): HA 4.330 4.330 4.661 -0.331 RESID 71 (Q): C 175.540 175.540 175.194 0.346 RESID 71 (Q): CA 55.700 55.700 54.365 1.335 RESID 71 (Q): CB 29.710 29.710 31.450 -1.740 RESID 71 (Q): H 8.380 8.380 8.036 0.344 RESID 72 (V): N 122.230 122.230 120.168 2.062 RESID 72 (V): HA 4.370 4.370 4.418 -0.048 RESID 72 (V): C 174.410 174.410 175.401 -0.991 RESID 72 (V): CA 59.700 59.700 60.736 -1.036 RESID 72 (V): CB 32.700 32.700 31.537 1.163 RESID 72 (V): H 8.100 8.100 8.238 -0.138 RESID 73 (P): HA 4.360 4.360 4.569 -0.209 RESID 73 (P): C 176.720 176.720 176.817 -0.097 RESID 73 (P): CA 63.390 63.390 63.638 -0.248 RESID 73 (P): CB 32.180 32.180 32.263 -0.083 RESID 74 (S): N 115.590 115.590 111.407 4.183 RESID 74 (S): HA 4.290 4.290 4.037 0.253 RESID 74 (S): C 174.570 174.570 175.261 -0.691 RESID 74 (S): CA 58.800 58.800 59.700 -0.900 RESID 74 (S): CB 63.850 63.850 63.664 0.186 RESID 74 (S): H 8.280 8.280 8.122 0.158 RESID 75 (K): N 122.790 122.790 123.224 -0.434 RESID 75 (K): HA 4.280 4.280 3.901 0.379 RESID 75 (K): C 176.260 176.260 178.170 -1.910 RESID 75 (K): CA 56.720 56.720 59.215 -2.494 RESID 75 (K): CB 33.270 33.270 32.045 1.225 RESID 75 (K): H 8.160 8.160 8.435 -0.275 RESID 76 (V): N 120.200 120.200 113.373 6.827 RESID 76 (V): HA 3.990 3.990 3.641 0.349 RESID 76 (V): CA 62.880 62.880 64.908 -2.028 RESID 76 (V): CB 32.610 32.610 31.192 1.419 RESID 76 (V): H 8.050 8.050 7.574 0.476 RESID 77 (I): HA 3.900 3.900 3.957 -0.057 RESID 77 (I): CA 62.370 62.370 63.987 -1.617 RESID 77 (I): CB 38.290 38.290 38.326 -0.036 RESID 78 (W): HA 4.600 4.600 4.267 0.333 RESID 78 (W): CA 57.380 57.380 58.134 -0.754 RESID 78 (W): CB 29.680 29.680 28.936 0.744 RESID 79 (D): HA 4.430 4.430 4.151 0.279 RESID 79 (D): CA 55.600 55.600 57.654 -2.054 RESID 79 (D): CB 40.930 40.930 40.521 0.409 RESID 80 (H): HA 4.450 4.450 4.423 0.027 RESID 80 (H): CA 57.410 57.410 58.636 -1.226 RESID 80 (H): CB 30.100 30.100 29.982 0.118 RESID 81 (L): N 120.800 120.800 119.019 1.781 RESID 81 (L): HA 4.150 4.150 4.222 -0.072 RESID 81 (L): C 177.720 177.720 177.836 -0.116 RESID 81 (L): CA 56.450 56.450 57.393 -0.943 RESID 81 (L): CB 42.020 42.020 42.428 -0.408 RESID 81 (L): H 8.060 8.060 7.949 0.111 RESID 82 (S): N 114.200 114.200 111.957 2.243 RESID 82 (S): HA 4.280 4.280 4.474 -0.194 RESID 82 (S): C 175.270 175.270 176.657 -1.387 RESID 82 (S): CA 59.770 59.770 61.196 -1.426 RESID 82 (S): CB 63.510 63.510 64.064 -0.554 RESID 82 (S): H 8.130 8.130 7.904 0.226 RESID 83 (T): N 114.090 114.090 119.600 -5.510 RESID 83 (T): HA 4.270 4.270 4.431 -0.161 RESID 83 (T): C 175.080 175.080 176.642 -1.562 RESID 83 (T): CA 62.800 62.800 65.339 -2.539 RESID 83 (T): CB 69.590 69.590 68.960 0.630 RESID 83 (T): H 7.850 7.850 8.142 -0.292 RESID 84 (M): N 120.600 120.600 118.503 2.097 RESID 84 (M): HA 4.250 4.250 4.531 -0.281 RESID 84 (M): C 175.990 175.990 176.581 -0.591 RESID 84 (M): CA 56.700 56.700 57.673 -0.973 RESID 84 (M): CB 33.060 33.060 33.124 -0.064 RESID 84 (M): H 7.950 7.950 8.040 -0.090 RESID 85 (Y): N 118.980 118.980 118.429 0.551 RESID 85 (Y): HA 4.460 4.460 4.609 -0.149 RESID 85 (Y): C 175.490 175.490 174.374 1.116 RESID 85 (Y): CA 58.160 58.160 58.685 -0.525 RESID 85 (Y): CB 38.980 38.980 39.922 -0.942 RESID 85 (Y): H 7.810 7.810 8.021 -0.211 RESID 86 (D): N 120.810 120.810 117.649 3.161 RESID 86 (D): HA 4.520 4.520 4.360 0.160 RESID 86 (D): C 176.580 176.580 176.670 -0.090 RESID 86 (D): CA 54.480 54.480 55.795 -1.315 RESID 86 (D): CB 41.100 41.100 39.462 1.639 RESID 86 (D): H 8.060 8.060 8.055 0.005 RESID 87 (M): N 120.410 120.410 117.877 2.533 RESID 87 (M): HA 4.290 4.290 4.229 0.061 RESID 87 (M): C 176.840 176.840 176.984 -0.144 RESID 87 (M): CA 56.410 56.410 57.467 -1.057 RESID 87 (M): CB 32.690 32.690 32.272 0.418 RESID 87 (M): H 8.140 8.140 8.162 -0.022 RESID 88 (Q): N 119.480 119.480 120.057 -0.577 RESID 88 (Q): HA 4.150 4.150 3.943 0.207 RESID 88 (Q): C 176.180 176.180 178.015 -1.835 RESID 88 (Q): CA 56.980 56.980 58.959 -1.979 RESID 88 (Q): CB 29.020 29.020 28.045 0.975 RESID 88 (Q): H 8.190 8.190 7.926 0.264 RESID 89 (A): N 123.000 123.000 121.317 1.683 RESID 89 (A): HA 4.210 4.210 3.939 0.271 RESID 89 (A): C 177.920 177.920 179.349 -1.429 RESID 89 (A): CA 52.820 52.820 54.934 -2.114 RESID 89 (A): CB 19.040 19.040 18.244 0.796 RESID 89 (A): H 7.940 7.940 7.565 0.375 RESID 90 (L): N 119.700 119.700 117.799 1.901 RESID 90 (L): HA 4.170 4.170 3.971 0.199 RESID 90 (L): C 177.380 177.380 179.197 -1.817 RESID 90 (L): CA 55.710 55.710 57.977 -2.267 RESID 90 (L): CB 42.300 42.300 40.881 1.419 RESID 90 (L): H 7.840 7.840 7.939 -0.099 RESID 91 (H): N 118.220 118.220 115.743 2.477 RESID 91 (H): HA 4.550 4.550 4.935 -0.385 RESID 91 (H): C 175.270 175.270 177.618 -2.348 RESID 91 (H): CA 56.320 56.320 57.222 -0.902 RESID 91 (H): CB 30.250 30.250 29.206 1.044 RESID 91 (H): H 8.150 8.150 8.189 -0.039 RESID 92 (E): N 121.200 121.200 119.148 2.052 RESID 92 (E): HA 4.170 4.170 4.147 0.023 RESID 92 (E): C 176.470 176.470 177.364 -0.894 RESID 92 (E): CA 57.320 57.320 57.649 -0.329 RESID 92 (E): CB 30.150 30.150 29.424 0.726 RESID 92 (E): H 8.240 8.240 7.815 0.425 RESID 93 (S): N 115.230 115.230 114.722 0.508 RESID 93 (S): HA 4.370 4.370 4.449 -0.079 RESID 93 (S): C 174.290 174.290 175.157 -0.867 RESID 93 (S): CA 58.730 58.730 60.222 -1.492 RESID 93 (S): CB 63.940 63.940 64.618 -0.678 RESID 93 (S): H 8.120 8.120 7.711 0.409 RESID 94 (E): N 121.920 121.920 122.141 -0.221 RESID 94 (E): HA 4.250 4.250 4.562 -0.312 RESID 94 (E): C 176.000 176.000 175.846 0.154 RESID 94 (E): CA 56.800 56.800 54.158 2.642 RESID 94 (E): CB 30.450 30.450 28.400 2.050 RESID 94 (E): H 8.270 8.270 8.339 -0.069 RESID 95 (I): N 120.000 120.000 123.601 -3.601 RESID 95 (I): HA 4.090 4.090 4.162 -0.072 RESID 95 (I): C 175.570 175.570 176.004 -0.434 RESID 95 (I): CA 60.900 60.900 61.725 -0.825 RESID 95 (I): CB 38.790 38.790 38.678 0.112 RESID 95 (I): H 7.850 7.850 7.697 0.153 RESID 96 (L): N 126.350 126.350 129.314 -2.964 RESID 96 (L): HA 4.470 4.470 4.510 -0.040 RESID 96 (L): CA 52.610 52.610 51.772 0.838 RESID 96 (L): CB 42.210 42.210 41.664 0.546 RESID 96 (L): H 8.050 8.050 8.449 -0.399 RESID 97 (P): HA 4.340 4.340 4.437 -0.097 RESID 97 (P): C 175.300 175.300 176.605 -1.305 RESID 97 (P): CA 63.220 63.220 62.769 0.451 RESID 97 (P): CB 31.660 31.660 32.371 -0.711 RESID 98 (F): N 117.600 117.600 117.879 -0.279 RESID 98 (F): HA 4.550 4.550 4.457 0.093 RESID 98 (F): CA 53.510 53.510 56.783 -3.273 RESID 98 (F): CB 39.120 39.120 37.282 1.838 RESID 98 (F): H 7.100 7.100 8.697 -1.597 RESID 99 (P): HA 4.180 4.180 4.464 -0.284 RESID 99 (P): C 175.650 175.650 176.298 -0.648 RESID 99 (P): CA 62.990 62.990 63.664 -0.674 RESID 99 (P): CB 31.530 31.530 32.201 -0.671 RESID 100 (N): N 119.390 119.390 116.099 3.291 RESID 100 (N): HA 4.960 4.960 4.453 0.507 RESID 100 (N): CA 50.970 50.970 52.992 -2.022 RESID 100 (N): CB 39.450 39.450 36.673 2.777 RESID 100 (N): H 8.120 8.120 8.258 -0.138 RESID 101 (P): HA 4.380 4.380 4.521 -0.141 RESID 101 (P): C 175.700 175.700 176.943 -1.243 RESID 101 (P): CA 62.880 62.880 62.722 0.158 RESID 101 (P): CB 32.060 32.060 32.534 -0.474 RESID 102 (E): N 118.390 118.390 122.274 -3.884 RESID 102 (E): HA 4.350 4.350 4.253 0.097 RESID 102 (E): C 176.670 176.670 176.268 0.402 RESID 102 (E): CA 56.740 56.740 57.538 -0.798 RESID 102 (E): CB 30.140 30.140 29.808 0.332 RESID 102 (E): H 8.080 8.080 8.513 -0.433 RESID 103 (R): N 126.310 126.310 123.468 2.842 RESID 103 (R): HA 4.470 4.470 4.466 0.004 RESID 103 (R): C 175.430 175.430 174.571 0.859 RESID 103 (R): CA 54.990 54.990 55.243 -0.253 RESID 103 (R): CB 32.720 32.720 31.199 1.521 RESID 103 (R): H 8.740 8.740 8.595 0.145 RESID 104 (N): HA 4.600 4.600 4.925 -0.325 RESID 104 (N): C 174.960 174.960 174.333 0.627 RESID 104 (N): CA 53.930 53.930 52.408 1.522 RESID 104 (N): CB 38.700 38.700 39.136 -0.436 RESID 105 (F): N 125.700 125.700 122.472 3.228 RESID 105 (F): HA 3.950 3.950 4.470 -0.520 RESID 105 (F): C 172.900 172.900 175.039 -2.139 RESID 105 (F): CA 60.290 60.290 57.809 2.482 RESID 105 (F): CB 38.290 38.290 39.299 -1.009 RESID 105 (F): H 8.140 8.140 8.574 -0.434 RESID 106 (V): N 123.790 123.790 128.431 -4.641 RESID 106 (V): HA 4.170 4.170 3.969 0.201 RESID 106 (V): C 174.210 174.210 174.979 -0.769 RESID 106 (V): CA 60.190 60.190 60.958 -0.768 RESID 106 (V): CB 35.500 35.500 32.236 3.264 RESID 106 (V): H 6.160 6.160 8.175 -2.015 RESID 107 (L): N 128.500 128.500 131.135 -2.635 RESID 107 (L): HA 4.250 4.250 4.251 -0.001 RESID 107 (L): C 174.180 174.180 174.800 -0.620 RESID 107 (L): CA 51.830 51.830 52.201 -0.371 RESID 107 (L): CB 41.760 41.760 42.613 -0.853 RESID 107 (L): H 8.340 8.340 8.077 0.263 RESID 108 (P): HA 4.160 4.160 4.348 -0.188 RESID 108 (P): C 177.530 177.530 177.403 0.127 RESID 108 (P): CA 63.450 63.450 63.284 0.166 RESID 108 (P): CB 32.660 32.660 32.247 0.413 RESID 109 (E): N 125.820 125.820 125.681 0.139 RESID 109 (E): HA 3.650 3.650 3.860 -0.210 RESID 109 (E): C 177.820 177.820 178.267 -0.447 RESID 109 (E): CA 59.360 59.360 59.856 -0.496 RESID 109 (E): CB 29.480 29.480 29.601 -0.121 RESID 109 (E): H 8.630 8.630 8.838 -0.208 RESID 110 (E): N 116.980 116.980 117.557 -0.577 RESID 110 (E): HA 3.980 3.980 4.358 -0.378 RESID 110 (E): C 178.710 178.710 178.596 0.114 RESID 110 (E): CA 59.540 59.540 58.847 0.693 RESID 110 (E): CB 28.780 28.780 28.698 0.083 RESID 110 (E): H 9.270 9.270 8.880 0.390 RESID 111 (I): N 118.810 118.810 121.044 -2.234 RESID 111 (I): HA 3.770 3.770 3.828 -0.058 RESID 111 (I): C 176.420 176.420 177.891 -1.471 RESID 111 (I): CA 64.560 64.560 64.462 0.098 RESID 111 (I): CB 38.020 38.020 37.977 0.043 RESID 111 (I): H 7.170 7.170 7.486 -0.316 RESID 112 (I): N 118.480 118.480 120.441 -1.961 RESID 112 (I): HA 3.240 3.240 3.553 -0.313 RESID 112 (I): C 177.830 177.830 177.989 -0.159 RESID 112 (I): CA 65.330 65.330 65.537 -0.207 RESID 112 (I): CB 38.520 38.520 37.625 0.895 RESID 112 (I): H 6.530 6.530 7.508 -0.978 RESID 113 (Q): N 116.720 116.720 117.769 -1.049 RESID 113 (Q): HA 3.870 3.870 4.026 -0.156 RESID 113 (Q): C 178.040 178.040 178.318 -0.278 RESID 113 (Q): CA 58.590 58.590 58.232 0.358 RESID 113 (Q): CB 28.450 28.450 28.226 0.224 RESID 113 (Q): H 8.210 8.210 8.274 -0.064 RESID 114 (E): N 118.710 118.710 121.735 -3.025 RESID 114 (E): HA 3.940 3.940 4.048 -0.108 RESID 114 (E): C 178.790 178.790 178.755 0.035 RESID 114 (E): CA 59.110 59.110 59.244 -0.134 RESID 114 (E): CB 29.680 29.680 29.317 0.363 RESID 114 (E): H 7.700 7.700 7.728 -0.028 RESID 115 (V): N 118.090 118.090 118.382 -0.292 RESID 115 (V): HA 3.750 3.750 3.808 -0.058 RESID 115 (V): C 177.860 177.860 178.529 -0.669 RESID 115 (V): CA 65.170 65.170 65.944 -0.774 RESID 115 (V): CB 32.590 32.590 31.554 1.036 RESID 115 (V): H 7.600 7.600 7.849 -0.249 RESID 116 (R): N 118.410 118.410 118.051 0.359 RESID 116 (R): HA 4.160 4.160 4.193 -0.033 RESID 116 (R): C 177.430 177.430 177.371 0.059 RESID 116 (R): CA 57.740 57.740 57.517 0.224 RESID 116 (R): CB 30.720 30.720 29.681 1.039 RESID 116 (R): H 8.300 8.300 7.996 0.304 RESID 117 (E): N 118.300 118.300 120.134 -1.834 RESID 117 (E): HA 4.260 4.260 4.280 -0.020 RESID 117 (E): C 177.150 177.150 176.831 0.319 RESID 117 (E): CA 57.090 57.090 57.247 -0.157 RESID 117 (E): CB 30.110 30.110 30.314 -0.204 RESID 117 (E): H 8.000 8.000 7.981 0.019 RESID 118 (G): N 109.170 109.170 106.646 2.524 RESID 118 (G): C 173.440 173.440 173.857 -0.417 RESID 118 (G): CA 45.880 45.880 44.984 0.896 RESID 118 (G): H 7.930 7.930 7.934 -0.004 N HA C CA CB H RESID 68 (A): ----- -0.365 1.175 1.205 -2.056 ----- RESID 69 (G): -1.747 ----- -0.792 0.712 ----- -0.130 RESID 70 (R): -3.403 -0.048 0.227 0.274 1.946 -0.449 RESID 71 (Q): 1.192 -0.331 0.346 1.335 -1.740 0.344 RESID 72 (V): 2.062 -0.048 -0.991 -1.036 1.163 -0.138 RESID 73 (P): ----- -0.209 -0.097 -0.248 -0.083 ----- RESID 74 (S): 4.183 0.253 -0.691 -0.900 0.186 0.158 RESID 75 (K): -0.434 0.379 -1.910 -2.494 1.225 -0.275 RESID 76 (V): 6.827 0.349 ----- -2.028 1.419 0.476 RESID 77 (I): ----- -0.057 ----- -1.617 -0.036 ----- RESID 78 (W): ----- 0.333 ----- -0.754 0.744 ----- RESID 79 (D): ----- 0.279 ----- -2.054 0.409 ----- RESID 80 (H): ----- 0.027 ----- -1.226 0.118 ----- RESID 81 (L): 1.781 -0.072 -0.116 -0.943 -0.408 0.111 RESID 82 (S): 2.243 -0.194 -1.387 -1.426 -0.554 0.226 RESID 83 (T): -5.510 -0.161 -1.562 -2.539 0.630 -0.292 RESID 84 (M): 2.097 -0.281 -0.591 -0.973 -0.064 -0.090 RESID 85 (Y): 0.551 -0.149 1.116 -0.525 -0.942 -0.211 RESID 86 (D): 3.161 0.160 -0.090 -1.315 1.639 0.005 RESID 87 (M): 2.533 0.061 -0.144 -1.057 0.418 -0.022 RESID 88 (Q): -0.577 0.207 -1.835 -1.979 0.975 0.264 RESID 89 (A): 1.683 0.271 -1.429 -2.114 0.796 0.375 RESID 90 (L): 1.901 0.199 -1.817 -2.267 1.419 -0.099 RESID 91 (H): 2.477 -0.385 -2.348 -0.902 1.044 -0.039 RESID 92 (E): 2.052 0.023 -0.894 -0.329 0.726 0.425 RESID 93 (S): 0.508 -0.079 -0.867 -1.492 -0.678 0.409 RESID 94 (E): -0.221 -0.312 0.154 2.642 2.050 -0.069 RESID 95 (I): -3.601 -0.072 -0.434 -0.825 0.112 0.153 RESID 96 (L): -2.964 -0.040 ----- 0.838 0.546 -0.399 RESID 97 (P): ----- -0.097 -1.305 0.451 -0.711 ----- RESID 98 (F): -0.279 0.093 ----- -3.273 1.838 -1.597 RESID 99 (P): ----- -0.284 -0.648 -0.674 -0.671 ----- RESID 100 (N): 3.291 0.507 ----- -2.022 2.777 -0.138 RESID 101 (P): ----- -0.141 -1.243 0.158 -0.474 ----- RESID 102 (E): -3.884 0.097 0.402 -0.798 0.332 -0.433 RESID 103 (R): 2.842 0.004 0.859 -0.253 1.521 0.145 RESID 104 (N): ----- -0.325 0.627 1.522 -0.436 ----- RESID 105 (F): 3.228 -0.520 -2.139 2.482 -1.009 -0.434 RESID 106 (V): -4.641 0.201 -0.769 -0.768 3.264 -2.015 RESID 107 (L): -2.635 -0.001 -0.620 -0.371 -0.853 0.263 RESID 108 (P): ----- -0.188 0.127 0.166 0.413 ----- RESID 109 (E): 0.139 -0.210 -0.447 -0.496 -0.121 -0.208 RESID 110 (E): -0.577 -0.378 0.114 0.693 0.083 0.390 RESID 111 (I): -2.234 -0.058 -1.471 0.098 0.043 -0.316 RESID 112 (I): -1.961 -0.313 -0.159 -0.207 0.895 -0.978 RESID 113 (Q): -1.049 -0.156 -0.278 0.358 0.224 -0.064 RESID 114 (E): -3.025 -0.108 0.035 -0.134 0.363 -0.028 RESID 115 (V): -0.292 -0.058 -0.669 -0.774 1.036 -0.249 RESID 116 (R): 0.359 -0.033 0.059 0.224 1.039 0.304 RESID 117 (E): -1.834 -0.020 0.319 -0.157 -0.204 0.019 RESID 118 (G): 2.524 ----- -0.417 0.896 ----- -0.004 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 40 Average Difference: -0.169 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 52 Average Difference: 0.039 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 44 Average Difference: 0.474 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 52 Average Difference: 0.518 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 50 Average Difference: -0.413 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 40 Average Difference: 0.115 +/- 0.497 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.579 0.141 RESID 67 (N): C 174.900 174.900 176.434 -1.534 RESID 67 (N): CA 53.300 53.300 55.017 -1.717 RESID 67 (N): CB 39.010 39.010 38.100 0.910 RESID 68 (A): HA 4.260 4.260 4.311 -0.051 RESID 68 (A): C 178.060 178.060 178.132 -0.072 RESID 68 (A): CA 52.930 52.930 52.922 0.008 RESID 68 (A): CB 19.180 19.180 18.629 0.551 RESID 69 (G): N 107.810 107.810 107.298 0.512 RESID 69 (G): C 174.050 174.050 172.960 1.090 RESID 69 (G): CA 45.420 45.420 44.791 0.629 RESID 69 (G): H 8.280 8.280 7.547 0.733 RESID 70 (R): N 120.290 120.290 120.905 -0.615 RESID 70 (R): HA 4.300 4.300 4.503 -0.203 RESID 70 (R): C 176.090 176.090 174.990 1.100 RESID 70 (R): CA 55.980 55.980 55.752 0.228 RESID 70 (R): CB 30.980 30.980 31.702 -0.722 RESID 70 (R): H 8.010 8.010 7.469 0.541 RESID 71 (Q): N 121.910 121.910 124.029 -2.119 RESID 71 (Q): HA 4.330 4.330 4.328 0.002 RESID 71 (Q): C 175.540 175.540 176.198 -0.658 RESID 71 (Q): CA 55.700 55.700 55.747 -0.047 RESID 71 (Q): CB 29.710 29.710 28.972 0.738 RESID 71 (Q): H 8.380 8.380 8.417 -0.037 RESID 72 (V): N 122.230 122.230 122.479 -0.249 RESID 72 (V): HA 4.370 4.370 4.399 -0.029 RESID 72 (V): C 174.410 174.410 175.598 -1.188 RESID 72 (V): CA 59.700 59.700 59.359 0.341 RESID 72 (V): CB 32.700 32.700 32.336 0.364 RESID 72 (V): H 8.100 8.100 8.260 -0.160 RESID 73 (P): HA 4.360 4.360 4.166 0.194 RESID 73 (P): C 176.720 176.720 177.882 -1.162 RESID 73 (P): CA 63.390 63.390 65.090 -1.700 RESID 73 (P): CB 32.180 32.180 31.465 0.716 RESID 74 (S): N 115.590 115.590 114.421 1.169 RESID 74 (S): HA 4.290 4.290 4.015 0.275 RESID 74 (S): C 174.570 174.570 175.010 -0.440 RESID 74 (S): CA 58.800 58.800 60.650 -1.850 RESID 74 (S): CB 63.850 63.850 62.619 1.231 RESID 74 (S): H 8.280 8.280 8.475 -0.195 RESID 75 (K): N 122.790 122.790 118.347 4.443 RESID 75 (K): HA 4.280 4.280 4.377 -0.097 RESID 75 (K): C 176.260 176.260 176.095 0.165 RESID 75 (K): CA 56.720 56.720 55.209 1.510 RESID 75 (K): CB 33.270 33.270 32.650 0.620 RESID 75 (K): H 8.160 8.160 7.276 0.884 RESID 76 (V): N 120.200 120.200 113.731 6.469 RESID 76 (V): HA 3.990 3.990 4.160 -0.170 RESID 76 (V): CA 62.880 62.880 63.384 -0.504 RESID 76 (V): CB 32.610 32.610 33.601 -0.991 RESID 76 (V): H 8.050 8.050 7.536 0.514 RESID 77 (I): HA 3.900 3.900 3.974 -0.074 RESID 77 (I): CA 62.370 62.370 64.406 -2.036 RESID 77 (I): CB 38.290 38.290 38.472 -0.182 RESID 78 (W): HA 4.600 4.600 4.207 0.393 RESID 78 (W): CA 57.380 57.380 58.487 -1.107 RESID 78 (W): CB 29.680 29.680 28.701 0.979 RESID 79 (D): HA 4.430 4.430 4.170 0.260 RESID 79 (D): CA 55.600 55.600 57.663 -2.063 RESID 79 (D): CB 40.930 40.930 40.523 0.407 RESID 80 (H): HA 4.450 4.450 4.400 0.050 RESID 80 (H): CA 57.410 57.410 58.952 -1.542 RESID 80 (H): CB 30.100 30.100 29.918 0.182 RESID 81 (L): N 120.800 120.800 119.038 1.762 RESID 81 (L): HA 4.150 4.150 4.199 -0.049 RESID 81 (L): C 177.720 177.720 177.762 -0.042 RESID 81 (L): CA 56.450 56.450 57.505 -1.055 RESID 81 (L): CB 42.020 42.020 42.397 -0.377 RESID 81 (L): H 8.060 8.060 7.925 0.135 RESID 82 (S): N 114.200 114.200 112.360 1.840 RESID 82 (S): HA 4.280 4.280 4.506 -0.226 RESID 82 (S): C 175.270 175.270 176.348 -1.078 RESID 82 (S): CA 59.770 59.770 61.004 -1.234 RESID 82 (S): CB 63.510 63.510 64.242 -0.732 RESID 82 (S): H 8.130 8.130 7.910 0.220 RESID 83 (T): N 114.090 114.090 118.841 -4.751 RESID 83 (T): HA 4.270 4.270 4.240 0.030 RESID 83 (T): C 175.080 175.080 177.195 -2.115 RESID 83 (T): CA 62.800 62.800 65.770 -2.970 RESID 83 (T): CB 69.590 69.590 68.834 0.756 RESID 83 (T): H 7.850 7.850 8.401 -0.551 RESID 84 (M): N 120.600 120.600 119.698 0.902 RESID 84 (M): HA 4.250 4.250 4.477 -0.227 RESID 84 (M): C 175.990 175.990 176.586 -0.596 RESID 84 (M): CA 56.700 56.700 57.868 -1.168 RESID 84 (M): CB 33.060 33.060 32.696 0.364 RESID 84 (M): H 7.950 7.950 8.117 -0.167 RESID 85 (Y): N 118.980 118.980 118.721 0.259 RESID 85 (Y): HA 4.460 4.460 4.792 -0.332 RESID 85 (Y): C 175.490 175.490 174.748 0.742 RESID 85 (Y): CA 58.160 58.160 58.319 -0.159 RESID 85 (Y): CB 38.980 38.980 39.811 -0.831 RESID 85 (Y): H 7.810 7.810 8.149 -0.339 RESID 86 (D): N 120.810 120.810 118.364 2.446 RESID 86 (D): HA 4.520 4.520 4.164 0.356 RESID 86 (D): C 176.580 176.580 176.778 -0.198 RESID 86 (D): CA 54.480 54.480 56.121 -1.641 RESID 86 (D): CB 41.100 41.100 39.614 1.486 RESID 86 (D): H 8.060 8.060 8.078 -0.018 RESID 87 (M): N 120.410 120.410 118.004 2.406 RESID 87 (M): HA 4.290 4.290 4.273 0.017 RESID 87 (M): C 176.840 176.840 176.663 0.177 RESID 87 (M): CA 56.410 56.410 57.802 -1.392 RESID 87 (M): CB 32.690 32.690 32.478 0.212 RESID 87 (M): H 8.140 8.140 8.185 -0.045 RESID 88 (Q): N 119.480 119.480 119.097 0.383 RESID 88 (Q): HA 4.150 4.150 4.134 0.016 RESID 88 (Q): C 176.180 176.180 177.626 -1.446 RESID 88 (Q): CA 56.980 56.980 58.645 -1.665 RESID 88 (Q): CB 29.020 29.020 27.510 1.510 RESID 88 (Q): H 8.190 8.190 7.888 0.302 RESID 89 (A): N 123.000 123.000 122.833 0.167 RESID 89 (A): HA 4.210 4.210 4.102 0.108 RESID 89 (A): C 177.920 177.920 179.581 -1.661 RESID 89 (A): CA 52.820 52.820 55.033 -2.213 RESID 89 (A): CB 19.040 19.040 18.246 0.794 RESID 89 (A): H 7.940 7.940 7.692 0.248 RESID 90 (L): N 119.700 119.700 117.289 2.411 RESID 90 (L): HA 4.170 4.170 4.087 0.083 RESID 90 (L): C 177.380 177.380 179.220 -1.840 RESID 90 (L): CA 55.710 55.710 57.533 -1.823 RESID 90 (L): CB 42.300 42.300 40.590 1.710 RESID 90 (L): H 7.840 7.840 7.285 0.555 RESID 91 (H): N 118.220 118.220 117.904 0.316 RESID 91 (H): HA 4.550 4.550 4.982 -0.432 RESID 91 (H): C 175.270 175.270 177.950 -2.680 RESID 91 (H): CA 56.320 56.320 58.200 -1.880 RESID 91 (H): CB 30.250 30.250 30.068 0.182 RESID 91 (H): H 8.150 8.150 7.953 0.197 RESID 92 (E): N 121.200 121.200 118.766 2.434 RESID 92 (E): HA 4.170 4.170 4.205 -0.035 RESID 92 (E): C 176.470 176.470 177.829 -1.359 RESID 92 (E): CA 57.320 57.320 58.059 -0.739 RESID 92 (E): CB 30.150 30.150 29.847 0.303 RESID 92 (E): H 8.240 8.240 8.416 -0.176 RESID 93 (S): N 115.230 115.230 114.819 0.411 RESID 93 (S): HA 4.370 4.370 4.422 -0.052 RESID 93 (S): C 174.290 174.290 175.485 -1.195 RESID 93 (S): CA 58.730 58.730 59.952 -1.222 RESID 93 (S): CB 63.940 63.940 64.345 -0.405 RESID 93 (S): H 8.120 8.120 7.858 0.262 RESID 94 (E): N 121.920 121.920 122.564 -0.644 RESID 94 (E): HA 4.250 4.250 4.607 -0.357 RESID 94 (E): C 176.000 176.000 175.321 0.679 RESID 94 (E): CA 56.800 56.800 54.607 2.193 RESID 94 (E): CB 30.450 30.450 28.607 1.843 RESID 94 (E): H 8.270 8.270 8.131 0.139 RESID 95 (I): N 120.000 120.000 122.379 -2.379 RESID 95 (I): HA 4.090 4.090 4.244 -0.154 RESID 95 (I): C 175.570 175.570 175.855 -0.285 RESID 95 (I): CA 60.900 60.900 61.123 -0.223 RESID 95 (I): CB 38.790 38.790 39.138 -0.347 RESID 95 (I): H 7.850 7.850 7.616 0.234 RESID 96 (L): N 126.350 126.350 124.766 1.584 RESID 96 (L): HA 4.470 4.470 4.447 0.023 RESID 96 (L): CA 52.610 52.610 51.558 1.052 RESID 96 (L): CB 42.210 42.210 42.919 -0.709 RESID 96 (L): H 8.050 8.050 8.404 -0.354 RESID 97 (P): HA 4.340 4.340 4.607 -0.267 RESID 97 (P): C 175.300 175.300 175.955 -0.655 RESID 97 (P): CA 63.220 63.220 61.903 1.317 RESID 97 (P): CB 31.660 31.660 31.848 -0.188 RESID 98 (F): N 117.600 117.600 120.206 -2.606 RESID 98 (F): HA 4.550 4.550 4.399 0.151 RESID 98 (F): CA 53.510 53.510 55.890 -2.380 RESID 98 (F): CB 39.120 39.120 37.874 1.246 RESID 98 (F): H 7.100 7.100 7.534 -0.434 RESID 99 (P): HA 4.180 4.180 4.563 -0.383 RESID 99 (P): C 175.650 175.650 175.773 -0.123 RESID 99 (P): CA 62.990 62.990 62.197 0.793 RESID 99 (P): CB 31.530 31.530 30.081 1.450 RESID 100 (N): N 119.390 119.390 121.069 -1.679 RESID 100 (N): HA 4.960 4.960 4.672 0.288 RESID 100 (N): CA 50.970 50.970 52.446 -1.476 RESID 100 (N): CB 39.450 39.450 38.421 1.029 RESID 100 (N): H 8.120 8.120 7.802 0.318 RESID 101 (P): HA 4.380 4.380 4.634 -0.254 RESID 101 (P): C 175.700 175.700 175.798 -0.098 RESID 101 (P): CA 62.880 62.880 62.447 0.433 RESID 101 (P): CB 32.060 32.060 33.270 -1.210 RESID 102 (E): N 118.390 118.390 121.465 -3.075 RESID 102 (E): HA 4.350 4.350 4.328 0.022 RESID 102 (E): C 176.670 176.670 176.508 0.162 RESID 102 (E): CA 56.740 56.740 56.867 -0.127 RESID 102 (E): CB 30.140 30.140 29.557 0.583 RESID 102 (E): H 8.080 8.080 8.589 -0.509 RESID 103 (R): N 126.310 126.310 125.313 0.997 RESID 103 (R): HA 4.470 4.470 4.614 -0.144 RESID 103 (R): C 175.430 175.430 175.116 0.314 RESID 103 (R): CA 54.990 54.990 54.830 0.160 RESID 103 (R): CB 32.720 32.720 31.384 1.336 RESID 103 (R): H 8.740 8.740 8.604 0.136 RESID 104 (N): HA 4.600 4.600 4.914 -0.314 RESID 104 (N): C 174.960 174.960 174.168 0.792 RESID 104 (N): CA 53.930 53.930 52.453 1.476 RESID 104 (N): CB 38.700 38.700 38.986 -0.286 RESID 105 (F): N 125.700 125.700 123.001 2.699 RESID 105 (F): HA 3.950 3.950 4.586 -0.636 RESID 105 (F): C 172.900 172.900 174.969 -2.069 RESID 105 (F): CA 60.290 60.290 57.962 2.328 RESID 105 (F): CB 38.290 38.290 39.840 -1.550 RESID 105 (F): H 8.140 8.140 8.564 -0.424 RESID 106 (V): N 123.790 123.790 127.764 -3.974 RESID 106 (V): HA 4.170 4.170 4.054 0.116 RESID 106 (V): C 174.210 174.210 174.160 0.050 RESID 106 (V): CA 60.190 60.190 60.579 -0.389 RESID 106 (V): CB 35.500 35.500 34.266 1.234 RESID 106 (V): H 6.160 6.160 7.918 -1.758 RESID 107 (L): N 128.500 128.500 128.954 -0.454 RESID 107 (L): HA 4.250 4.250 4.111 0.139 RESID 107 (L): C 174.180 174.180 175.179 -0.999 RESID 107 (L): CA 51.830 51.830 53.623 -1.793 RESID 107 (L): CB 41.760 41.760 42.254 -0.494 RESID 107 (L): H 8.340 8.340 8.085 0.255 RESID 108 (P): HA 4.160 4.160 4.335 -0.175 RESID 108 (P): C 177.530 177.530 177.647 -0.117 RESID 108 (P): CA 63.450 63.450 63.312 0.138 RESID 108 (P): CB 32.660 32.660 32.033 0.627 RESID 109 (E): N 125.820 125.820 125.059 0.761 RESID 109 (E): HA 3.650 3.650 3.854 -0.204 RESID 109 (E): C 177.820 177.820 178.163 -0.343 RESID 109 (E): CA 59.360 59.360 60.113 -0.753 RESID 109 (E): CB 29.480 29.480 29.459 0.021 RESID 109 (E): H 8.630 8.630 8.961 -0.331 RESID 110 (E): N 116.980 116.980 118.196 -1.216 RESID 110 (E): HA 3.980 3.980 4.252 -0.272 RESID 110 (E): C 178.710 178.710 178.701 0.009 RESID 110 (E): CA 59.540 59.540 59.093 0.447 RESID 110 (E): CB 28.780 28.780 28.866 -0.085 RESID 110 (E): H 9.270 9.270 8.720 0.550 RESID 111 (I): N 118.810 118.810 120.285 -1.475 RESID 111 (I): HA 3.770 3.770 3.810 -0.040 RESID 111 (I): C 176.420 176.420 177.908 -1.488 RESID 111 (I): CA 64.560 64.560 64.401 0.159 RESID 111 (I): CB 38.020 38.020 38.016 0.004 RESID 111 (I): H 7.170 7.170 7.730 -0.560 RESID 112 (I): N 118.480 118.480 120.746 -2.266 RESID 112 (I): HA 3.240 3.240 3.522 -0.282 RESID 112 (I): C 177.830 177.830 177.862 -0.032 RESID 112 (I): CA 65.330 65.330 65.631 -0.301 RESID 112 (I): CB 38.520 38.520 37.584 0.936 RESID 112 (I): H 6.530 6.530 7.418 -0.888 RESID 113 (Q): N 116.720 116.720 117.628 -0.908 RESID 113 (Q): HA 3.870 3.870 3.983 -0.113 RESID 113 (Q): C 178.040 178.040 178.372 -0.332 RESID 113 (Q): CA 58.590 58.590 58.706 -0.116 RESID 113 (Q): CB 28.450 28.450 28.027 0.423 RESID 113 (Q): H 8.210 8.210 8.339 -0.129 RESID 114 (E): N 118.710 118.710 121.445 -2.735 RESID 114 (E): HA 3.940 3.940 4.054 -0.114 RESID 114 (E): C 178.790 178.790 178.768 0.022 RESID 114 (E): CA 59.110 59.110 59.291 -0.181 RESID 114 (E): CB 29.680 29.680 29.411 0.269 RESID 114 (E): H 7.700 7.700 7.824 -0.124 RESID 115 (V): N 118.090 118.090 117.867 0.223 RESID 115 (V): HA 3.750 3.750 3.806 -0.056 RESID 115 (V): C 177.860 177.860 177.496 0.364 RESID 115 (V): CA 65.170 65.170 65.503 -0.333 RESID 115 (V): CB 32.590 32.590 31.938 0.652 RESID 115 (V): H 7.600 7.600 7.675 -0.075 RESID 116 (R): N 118.410 118.410 118.061 0.349 RESID 116 (R): HA 4.160 4.160 4.116 0.044 RESID 116 (R): C 177.430 177.430 177.922 -0.492 RESID 116 (R): CA 57.740 57.740 58.529 -0.789 RESID 116 (R): CB 30.720 30.720 30.488 0.233 RESID 116 (R): H 8.300 8.300 8.239 0.061 RESID 117 (E): N 118.300 118.300 116.395 1.905 RESID 117 (E): HA 4.260 4.260 4.461 -0.201 RESID 117 (E): C 177.150 177.150 177.491 -0.341 RESID 117 (E): CA 57.090 57.090 56.160 0.930 RESID 117 (E): CB 30.110 30.110 30.287 -0.177 RESID 117 (E): H 8.000 8.000 7.962 0.038 RESID 118 (G): N 109.170 109.170 110.141 -0.971 RESID 118 (G): C 173.440 173.440 173.359 0.081 RESID 118 (G): CA 45.880 45.880 44.867 1.013 RESID 118 (G): H 7.930 7.930 7.932 -0.002 N HA C CA CB H RESID 68 (A): ----- -0.051 -0.072 0.008 0.551 ----- RESID 69 (G): 0.512 ----- 1.090 0.629 ----- 0.733 RESID 70 (R): -0.615 -0.203 1.100 0.228 -0.722 0.541 RESID 71 (Q): -2.119 0.002 -0.658 -0.047 0.738 -0.037 RESID 72 (V): -0.249 -0.029 -1.188 0.341 0.364 -0.160 RESID 73 (P): ----- 0.194 -1.162 -1.700 0.716 ----- RESID 74 (S): 1.169 0.275 -0.440 -1.850 1.231 -0.195 RESID 75 (K): 4.443 -0.097 0.165 1.510 0.620 0.884 RESID 76 (V): 6.469 -0.170 ----- -0.504 -0.991 0.514 RESID 77 (I): ----- -0.074 ----- -2.036 -0.182 ----- RESID 78 (W): ----- 0.393 ----- -1.107 0.979 ----- RESID 79 (D): ----- 0.260 ----- -2.063 0.407 ----- RESID 80 (H): ----- 0.050 ----- -1.542 0.182 ----- RESID 81 (L): 1.762 -0.049 -0.042 -1.055 -0.377 0.135 RESID 82 (S): 1.840 -0.226 -1.078 -1.234 -0.732 0.220 RESID 83 (T): -4.751 0.030 -2.115 -2.970 0.756 -0.551 RESID 84 (M): 0.902 -0.227 -0.596 -1.168 0.364 -0.167 RESID 85 (Y): 0.259 -0.332 0.742 -0.159 -0.831 -0.339 RESID 86 (D): 2.446 0.356 -0.198 -1.641 1.486 -0.018 RESID 87 (M): 2.406 0.017 0.177 -1.392 0.212 -0.045 RESID 88 (Q): 0.383 0.016 -1.446 -1.665 1.510 0.302 RESID 89 (A): 0.167 0.108 -1.661 -2.213 0.794 0.248 RESID 90 (L): 2.411 0.083 -1.840 -1.823 1.710 0.555 RESID 91 (H): 0.316 -0.432 -2.680 -1.880 0.182 0.197 RESID 92 (E): 2.434 -0.035 -1.359 -0.739 0.303 -0.176 RESID 93 (S): 0.411 -0.052 -1.195 -1.222 -0.405 0.262 RESID 94 (E): -0.644 -0.357 0.679 2.193 1.843 0.139 RESID 95 (I): -2.379 -0.154 -0.285 -0.223 -0.347 0.234 RESID 96 (L): 1.584 0.023 ----- 1.052 -0.709 -0.354 RESID 97 (P): ----- -0.267 -0.655 1.317 -0.188 ----- RESID 98 (F): -2.606 0.151 ----- -2.380 1.246 -0.434 RESID 99 (P): ----- -0.383 -0.123 0.793 1.450 ----- RESID 100 (N): -1.679 0.288 ----- -1.476 1.029 0.318 RESID 101 (P): ----- -0.254 -0.098 0.433 -1.210 ----- RESID 102 (E): -3.075 0.022 0.162 -0.127 0.583 -0.509 RESID 103 (R): 0.997 -0.144 0.314 0.160 1.336 0.136 RESID 104 (N): ----- -0.314 0.792 1.476 -0.286 ----- RESID 105 (F): 2.699 -0.636 -2.069 2.328 -1.550 -0.424 RESID 106 (V): -3.974 0.116 0.050 -0.389 1.234 -1.758 RESID 107 (L): -0.454 0.139 -0.999 -1.793 -0.494 0.255 RESID 108 (P): ----- -0.175 -0.117 0.138 0.627 ----- RESID 109 (E): 0.761 -0.204 -0.343 -0.753 0.021 -0.331 RESID 110 (E): -1.216 -0.272 0.009 0.447 -0.085 0.550 RESID 111 (I): -1.475 -0.040 -1.488 0.159 0.004 -0.560 RESID 112 (I): -2.266 -0.282 -0.032 -0.301 0.936 -0.888 RESID 113 (Q): -0.908 -0.113 -0.332 -0.116 0.423 -0.129 RESID 114 (E): -2.735 -0.114 0.022 -0.181 0.269 -0.124 RESID 115 (V): 0.223 -0.056 0.364 -0.333 0.652 -0.075 RESID 116 (R): 0.349 0.044 -0.492 -0.789 0.233 0.061 RESID 117 (E): 1.905 -0.201 -0.341 0.930 -0.177 0.038 RESID 118 (G): -0.971 ----- 0.081 1.013 ----- -0.002 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 40 Average Difference: -0.118 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 52 Average Difference: 0.071 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 44 Average Difference: 0.475 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 52 Average Difference: 0.489 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 50 Average Difference: -0.332 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 40 Average Difference: 0.024 +/- 0.472 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.575 0.145 RESID 67 (N): C 174.900 174.900 175.436 -0.536 RESID 67 (N): CA 53.300 53.300 54.107 -0.807 RESID 67 (N): CB 39.010 39.010 38.624 0.385 RESID 68 (A): HA 4.260 4.260 4.561 -0.301 RESID 68 (A): C 178.060 178.060 176.214 1.846 RESID 68 (A): CA 52.930 52.930 51.677 1.253 RESID 68 (A): CB 19.180 19.180 19.215 -0.035 RESID 69 (G): N 107.810 107.810 111.250 -3.440 RESID 69 (G): C 174.050 174.050 172.895 1.155 RESID 69 (G): CA 45.420 45.420 45.544 -0.124 RESID 69 (G): H 8.280 8.280 8.638 -0.358 RESID 70 (R): N 120.290 120.290 122.946 -2.656 RESID 70 (R): HA 4.300 4.300 4.710 -0.410 RESID 70 (R): C 176.090 176.090 175.485 0.605 RESID 70 (R): CA 55.980 55.980 54.830 1.150 RESID 70 (R): CB 30.980 30.980 31.557 -0.577 RESID 70 (R): H 8.010 8.010 8.159 -0.149 RESID 71 (Q): N 121.910 121.910 119.384 2.526 RESID 71 (Q): HA 4.330 4.330 4.452 -0.122 RESID 71 (Q): C 175.540 175.540 176.001 -0.461 RESID 71 (Q): CA 55.700 55.700 55.181 0.519 RESID 71 (Q): CB 29.710 29.710 29.251 0.459 RESID 71 (Q): H 8.380 8.380 8.430 -0.050 RESID 72 (V): N 122.230 122.230 117.230 5.000 RESID 72 (V): HA 4.370 4.370 4.112 0.258 RESID 72 (V): C 174.410 174.410 175.787 -1.377 RESID 72 (V): CA 59.700 59.700 61.083 -1.383 RESID 72 (V): CB 32.700 32.700 31.299 1.401 RESID 72 (V): H 8.100 8.100 8.330 -0.230 RESID 73 (P): HA 4.360 4.360 4.260 0.100 RESID 73 (P): C 176.720 176.720 177.901 -1.181 RESID 73 (P): CA 63.390 63.390 64.791 -1.401 RESID 73 (P): CB 32.180 32.180 31.428 0.752 RESID 74 (S): N 115.590 115.590 115.453 0.137 RESID 74 (S): HA 4.290 4.290 4.159 0.131 RESID 74 (S): C 174.570 174.570 175.506 -0.936 RESID 74 (S): CA 58.800 58.800 60.989 -2.189 RESID 74 (S): CB 63.850 63.850 62.689 1.161 RESID 74 (S): H 8.280 8.280 8.333 -0.053 RESID 75 (K): N 122.790 122.790 119.312 3.478 RESID 75 (K): HA 4.280 4.280 4.469 -0.189 RESID 75 (K): C 176.260 176.260 175.612 0.648 RESID 75 (K): CA 56.720 56.720 55.006 1.714 RESID 75 (K): CB 33.270 33.270 31.941 1.329 RESID 75 (K): H 8.160 8.160 7.572 0.588 RESID 76 (V): N 120.200 120.200 119.010 1.190 RESID 76 (V): HA 3.990 3.990 4.110 -0.120 RESID 76 (V): CA 62.880 62.880 62.179 0.701 RESID 76 (V): CB 32.610 32.610 33.279 -0.669 RESID 76 (V): H 8.050 8.050 7.206 0.844 RESID 77 (I): HA 3.900 3.900 4.243 -0.343 RESID 77 (I): CA 62.370 62.370 62.291 0.079 RESID 77 (I): CB 38.290 38.290 37.439 0.851 RESID 78 (W): HA 4.600 4.600 4.328 0.272 RESID 78 (W): CA 57.380 57.380 58.285 -0.905 RESID 78 (W): CB 29.680 29.680 28.723 0.957 RESID 79 (D): HA 4.430 4.430 4.203 0.227 RESID 79 (D): CA 55.600 55.600 57.485 -1.885 RESID 79 (D): CB 40.930 40.930 40.641 0.289 RESID 80 (H): HA 4.450 4.450 4.473 -0.023 RESID 80 (H): CA 57.410 57.410 59.236 -1.827 RESID 80 (H): CB 30.100 30.100 30.228 -0.128 RESID 81 (L): N 120.800 120.800 119.189 1.611 RESID 81 (L): HA 4.150 4.150 4.244 -0.094 RESID 81 (L): C 177.720 177.720 178.040 -0.320 RESID 81 (L): CA 56.450 56.450 57.636 -1.186 RESID 81 (L): CB 42.020 42.020 42.306 -0.286 RESID 81 (L): H 8.060 8.060 7.973 0.087 RESID 82 (S): N 114.200 114.200 111.907 2.293 RESID 82 (S): HA 4.280 4.280 4.486 -0.206 RESID 82 (S): C 175.270 175.270 176.301 -1.031 RESID 82 (S): CA 59.770 59.770 61.195 -1.425 RESID 82 (S): CB 63.510 63.510 63.929 -0.419 RESID 82 (S): H 8.130 8.130 7.942 0.188 RESID 83 (T): N 114.090 114.090 119.094 -5.004 RESID 83 (T): HA 4.270 4.270 4.354 -0.084 RESID 83 (T): C 175.080 175.080 177.102 -2.022 RESID 83 (T): CA 62.800 62.800 65.859 -3.059 RESID 83 (T): CB 69.590 69.590 68.716 0.874 RESID 83 (T): H 7.850 7.850 7.953 -0.103 RESID 84 (M): N 120.600 120.600 118.612 1.988 RESID 84 (M): HA 4.250 4.250 4.517 -0.267 RESID 84 (M): C 175.990 175.990 176.408 -0.418 RESID 84 (M): CA 56.700 56.700 57.662 -0.962 RESID 84 (M): CB 33.060 33.060 32.873 0.187 RESID 84 (M): H 7.950 7.950 8.135 -0.185 RESID 85 (Y): N 118.980 118.980 118.464 0.516 RESID 85 (Y): HA 4.460 4.460 4.622 -0.162 RESID 85 (Y): C 175.490 175.490 174.607 0.883 RESID 85 (Y): CA 58.160 58.160 58.831 -0.671 RESID 85 (Y): CB 38.980 38.980 40.385 -1.405 RESID 85 (Y): H 7.810 7.810 7.911 -0.101 RESID 86 (D): N 120.810 120.810 117.778 3.032 RESID 86 (D): HA 4.520 4.520 4.226 0.294 RESID 86 (D): C 176.580 176.580 176.522 0.058 RESID 86 (D): CA 54.480 54.480 55.855 -1.375 RESID 86 (D): CB 41.100 41.100 39.576 1.524 RESID 86 (D): H 8.060 8.060 8.157 -0.097 RESID 87 (M): N 120.410 120.410 117.859 2.551 RESID 87 (M): HA 4.290 4.290 4.273 0.017 RESID 87 (M): C 176.840 176.840 176.969 -0.129 RESID 87 (M): CA 56.410 56.410 57.482 -1.072 RESID 87 (M): CB 32.690 32.690 32.271 0.419 RESID 87 (M): H 8.140 8.140 8.230 -0.090 RESID 88 (Q): N 119.480 119.480 119.702 -0.222 RESID 88 (Q): HA 4.150 4.150 4.004 0.146 RESID 88 (Q): C 176.180 176.180 177.932 -1.752 RESID 88 (Q): CA 56.980 56.980 58.995 -2.015 RESID 88 (Q): CB 29.020 29.020 28.009 1.010 RESID 88 (Q): H 8.190 8.190 8.011 0.179 RESID 89 (A): N 123.000 123.000 122.049 0.951 RESID 89 (A): HA 4.210 4.210 4.049 0.161 RESID 89 (A): C 177.920 177.920 179.671 -1.751 RESID 89 (A): CA 52.820 52.820 55.205 -2.385 RESID 89 (A): CB 19.040 19.040 18.201 0.839 RESID 89 (A): H 7.940 7.940 7.745 0.195 RESID 90 (L): N 119.700 119.700 117.277 2.423 RESID 90 (L): HA 4.170 4.170 4.062 0.108 RESID 90 (L): C 177.380 177.380 179.231 -1.851 RESID 90 (L): CA 55.710 55.710 57.770 -2.060 RESID 90 (L): CB 42.300 42.300 41.377 0.923 RESID 90 (L): H 7.840 7.840 7.346 0.494 RESID 91 (H): N 118.220 118.220 118.344 -0.124 RESID 91 (H): HA 4.550 4.550 5.012 -0.462 RESID 91 (H): C 175.270 175.270 177.454 -2.184 RESID 91 (H): CA 56.320 56.320 58.203 -1.883 RESID 91 (H): CB 30.250 30.250 29.962 0.288 RESID 91 (H): H 8.150 8.150 7.972 0.178 RESID 92 (E): N 121.200 121.200 119.331 1.869 RESID 92 (E): HA 4.170 4.170 4.249 -0.079 RESID 92 (E): C 176.470 176.470 178.408 -1.938 RESID 92 (E): CA 57.320 57.320 58.261 -0.941 RESID 92 (E): CB 30.150 30.150 29.260 0.890 RESID 92 (E): H 8.240 8.240 8.168 0.072 RESID 93 (S): N 115.230 115.230 114.234 0.996 RESID 93 (S): HA 4.370 4.370 4.380 -0.010 RESID 93 (S): C 174.290 174.290 175.247 -0.957 RESID 93 (S): CA 58.730 58.730 60.375 -1.645 RESID 93 (S): CB 63.940 63.940 64.101 -0.161 RESID 93 (S): H 8.120 8.120 7.845 0.275 RESID 94 (E): N 121.920 121.920 120.830 1.090 RESID 94 (E): HA 4.250 4.250 4.648 -0.398 RESID 94 (E): C 176.000 176.000 175.275 0.725 RESID 94 (E): CA 56.800 56.800 54.351 2.449 RESID 94 (E): CB 30.450 30.450 29.565 0.885 RESID 94 (E): H 8.270 8.270 8.060 0.210 RESID 95 (I): N 120.000 120.000 122.844 -2.844 RESID 95 (I): HA 4.090 4.090 4.296 -0.206 RESID 95 (I): C 175.570 175.570 175.575 -0.005 RESID 95 (I): CA 60.900 60.900 60.852 0.048 RESID 95 (I): CB 38.790 38.790 39.315 -0.525 RESID 95 (I): H 7.850 7.850 8.093 -0.243 RESID 96 (L): N 126.350 126.350 122.777 3.573 RESID 96 (L): HA 4.470 4.470 4.099 0.371 RESID 96 (L): CA 52.610 52.610 51.886 0.724 RESID 96 (L): CB 42.210 42.210 41.904 0.305 RESID 96 (L): H 8.050 8.050 8.440 -0.390 RESID 97 (P): HA 4.340 4.340 4.540 -0.200 RESID 97 (P): C 175.300 175.300 175.995 -0.695 RESID 97 (P): CA 63.220 63.220 61.891 1.329 RESID 97 (P): CB 31.660 31.660 31.846 -0.186 RESID 98 (F): N 117.600 117.600 120.424 -2.824 RESID 98 (F): HA 4.550 4.550 4.406 0.144 RESID 98 (F): CA 53.510 53.510 55.545 -2.035 RESID 98 (F): CB 39.120 39.120 38.332 0.788 RESID 98 (F): H 7.100 7.100 7.451 -0.351 RESID 99 (P): HA 4.180 4.180 4.609 -0.429 RESID 99 (P): C 175.650 175.650 176.101 -0.451 RESID 99 (P): CA 62.990 62.990 62.294 0.696 RESID 99 (P): CB 31.530 31.530 30.415 1.115 RESID 100 (N): N 119.390 119.390 121.750 -2.360 RESID 100 (N): HA 4.960 4.960 4.740 0.220 RESID 100 (N): CA 50.970 50.970 52.053 -1.083 RESID 100 (N): CB 39.450 39.450 39.022 0.428 RESID 100 (N): H 8.120 8.120 7.981 0.139 RESID 101 (P): HA 4.380 4.380 4.606 -0.226 RESID 101 (P): C 175.700 175.700 176.185 -0.485 RESID 101 (P): CA 62.880 62.880 62.257 0.624 RESID 101 (P): CB 32.060 32.060 32.565 -0.505 RESID 102 (E): N 118.390 118.390 120.670 -2.280 RESID 102 (E): HA 4.350 4.350 4.246 0.104 RESID 102 (E): C 176.670 176.670 176.271 0.399 RESID 102 (E): CA 56.740 56.740 56.990 -0.250 RESID 102 (E): CB 30.140 30.140 29.749 0.391 RESID 102 (E): H 8.080 8.080 8.552 -0.472 RESID 103 (R): N 126.310 126.310 124.944 1.366 RESID 103 (R): HA 4.470 4.470 4.531 -0.061 RESID 103 (R): C 175.430 175.430 174.935 0.495 RESID 103 (R): CA 54.990 54.990 55.700 -0.710 RESID 103 (R): CB 32.720 32.720 31.257 1.463 RESID 103 (R): H 8.740 8.740 8.526 0.214 RESID 104 (N): HA 4.600 4.600 4.560 0.040 RESID 104 (N): C 174.960 174.960 175.441 -0.481 RESID 104 (N): CA 53.930 53.930 53.371 0.559 RESID 104 (N): CB 38.700 38.700 38.765 -0.065 RESID 105 (F): N 125.700 125.700 126.731 -1.031 RESID 105 (F): HA 3.950 3.950 4.403 -0.453 RESID 105 (F): C 172.900 172.900 175.313 -2.413 RESID 105 (F): CA 60.290 60.290 58.426 1.863 RESID 105 (F): CB 38.290 38.290 39.764 -1.474 RESID 105 (F): H 8.140 8.140 8.397 -0.257 RESID 106 (V): N 123.790 123.790 124.096 -0.306 RESID 106 (V): HA 4.170 4.170 4.294 -0.124 RESID 106 (V): C 174.210 174.210 174.200 0.010 RESID 106 (V): CA 60.190 60.190 60.442 -0.252 RESID 106 (V): CB 35.500 35.500 33.462 2.038 RESID 106 (V): H 6.160 6.160 7.694 -1.534 RESID 107 (L): N 128.500 128.500 127.473 1.027 RESID 107 (L): HA 4.250 4.250 4.110 0.140 RESID 107 (L): C 174.180 174.180 175.626 -1.446 RESID 107 (L): CA 51.830 51.830 53.153 -1.323 RESID 107 (L): CB 41.760 41.760 41.446 0.314 RESID 107 (L): H 8.340 8.340 8.287 0.053 RESID 108 (P): HA 4.160 4.160 4.350 -0.190 RESID 108 (P): C 177.530 177.530 177.549 -0.019 RESID 108 (P): CA 63.450 63.450 63.080 0.370 RESID 108 (P): CB 32.660 32.660 32.246 0.414 RESID 109 (E): N 125.820 125.820 123.895 1.925 RESID 109 (E): HA 3.650 3.650 3.922 -0.272 RESID 109 (E): C 177.820 177.820 178.193 -0.373 RESID 109 (E): CA 59.360 59.360 59.773 -0.413 RESID 109 (E): CB 29.480 29.480 29.495 -0.015 RESID 109 (E): H 8.630 8.630 8.966 -0.336 RESID 110 (E): N 116.980 116.980 119.458 -2.478 RESID 110 (E): HA 3.980 3.980 4.103 -0.123 RESID 110 (E): C 178.710 178.710 178.570 0.140 RESID 110 (E): CA 59.540 59.540 58.972 0.568 RESID 110 (E): CB 28.780 28.780 28.848 -0.068 RESID 110 (E): H 9.270 9.270 8.842 0.428 RESID 111 (I): N 118.810 118.810 120.755 -1.945 RESID 111 (I): HA 3.770 3.770 3.849 -0.079 RESID 111 (I): C 176.420 176.420 178.225 -1.805 RESID 111 (I): CA 64.560 64.560 64.498 0.062 RESID 111 (I): CB 38.020 38.020 38.042 -0.022 RESID 111 (I): H 7.170 7.170 7.464 -0.294 RESID 112 (I): N 118.480 118.480 120.258 -1.778 RESID 112 (I): HA 3.240 3.240 3.506 -0.266 RESID 112 (I): C 177.830 177.830 178.195 -0.365 RESID 112 (I): CA 65.330 65.330 65.770 -0.440 RESID 112 (I): CB 38.520 38.520 37.442 1.078 RESID 112 (I): H 6.530 6.530 7.403 -0.873 RESID 113 (Q): N 116.720 116.720 117.868 -1.148 RESID 113 (Q): HA 3.870 3.870 3.971 -0.101 RESID 113 (Q): C 178.040 178.040 178.496 -0.456 RESID 113 (Q): CA 58.590 58.590 59.099 -0.509 RESID 113 (Q): CB 28.450 28.450 28.550 -0.100 RESID 113 (Q): H 8.210 8.210 8.047 0.163 RESID 114 (E): N 118.710 118.710 120.598 -1.888 RESID 114 (E): HA 3.940 3.940 4.041 -0.101 RESID 114 (E): C 178.790 178.790 178.861 -0.071 RESID 114 (E): CA 59.110 59.110 59.425 -0.315 RESID 114 (E): CB 29.680 29.680 29.554 0.126 RESID 114 (E): H 7.700 7.700 7.889 -0.189 RESID 115 (V): N 118.090 118.090 119.191 -1.101 RESID 115 (V): HA 3.750 3.750 3.773 -0.023 RESID 115 (V): C 177.860 177.860 178.649 -0.789 RESID 115 (V): CA 65.170 65.170 66.413 -1.243 RESID 115 (V): CB 32.590 32.590 31.880 0.710 RESID 115 (V): H 7.600 7.600 8.027 -0.427 RESID 116 (R): N 118.410 118.410 119.896 -1.486 RESID 116 (R): HA 4.160 4.160 4.139 0.021 RESID 116 (R): C 177.430 177.430 177.372 0.058 RESID 116 (R): CA 57.740 57.740 58.763 -1.023 RESID 116 (R): CB 30.720 30.720 30.837 -0.117 RESID 116 (R): H 8.300 8.300 8.184 0.116 RESID 117 (E): N 118.300 118.300 117.167 1.133 RESID 117 (E): HA 4.260 4.260 4.539 -0.279 RESID 117 (E): C 177.150 177.150 175.723 1.427 RESID 117 (E): CA 57.090 57.090 55.636 1.454 RESID 117 (E): CB 30.110 30.110 30.302 -0.192 RESID 117 (E): H 8.000 8.000 7.991 0.009 RESID 118 (G): N 109.170 109.170 110.566 -1.396 RESID 118 (G): C 173.440 173.440 174.476 -1.036 RESID 118 (G): CA 45.880 45.880 45.044 0.836 RESID 118 (G): H 7.930 7.930 7.970 -0.040 N HA C CA CB H RESID 68 (A): ----- -0.301 1.846 1.253 -0.035 ----- RESID 69 (G): -3.440 ----- 1.155 -0.124 ----- -0.358 RESID 70 (R): -2.656 -0.410 0.605 1.150 -0.577 -0.149 RESID 71 (Q): 2.526 -0.122 -0.461 0.519 0.459 -0.050 RESID 72 (V): 5.000 0.258 -1.377 -1.383 1.401 -0.230 RESID 73 (P): ----- 0.100 -1.181 -1.401 0.752 ----- RESID 74 (S): 0.137 0.131 -0.936 -2.189 1.161 -0.053 RESID 75 (K): 3.478 -0.189 0.648 1.714 1.329 0.588 RESID 76 (V): 1.190 -0.120 ----- 0.701 -0.669 0.844 RESID 77 (I): ----- -0.343 ----- 0.079 0.851 ----- RESID 78 (W): ----- 0.272 ----- -0.905 0.957 ----- RESID 79 (D): ----- 0.227 ----- -1.885 0.289 ----- RESID 80 (H): ----- -0.023 ----- -1.827 -0.128 ----- RESID 81 (L): 1.611 -0.094 -0.320 -1.186 -0.286 0.087 RESID 82 (S): 2.293 -0.206 -1.031 -1.425 -0.419 0.188 RESID 83 (T): -5.004 -0.084 -2.022 -3.059 0.874 -0.103 RESID 84 (M): 1.988 -0.267 -0.418 -0.962 0.187 -0.185 RESID 85 (Y): 0.516 -0.162 0.883 -0.671 -1.405 -0.101 RESID 86 (D): 3.032 0.294 0.058 -1.375 1.524 -0.097 RESID 87 (M): 2.551 0.017 -0.129 -1.072 0.419 -0.090 RESID 88 (Q): -0.222 0.146 -1.752 -2.015 1.010 0.179 RESID 89 (A): 0.951 0.161 -1.751 -2.385 0.839 0.195 RESID 90 (L): 2.423 0.108 -1.851 -2.060 0.923 0.494 RESID 91 (H): -0.124 -0.462 -2.184 -1.883 0.288 0.178 RESID 92 (E): 1.869 -0.079 -1.938 -0.941 0.890 0.072 RESID 93 (S): 0.996 -0.010 -0.957 -1.645 -0.161 0.275 RESID 94 (E): 1.090 -0.398 0.725 2.449 0.885 0.210 RESID 95 (I): -2.844 -0.206 -0.005 0.048 -0.525 -0.243 RESID 96 (L): 3.573 0.371 ----- 0.724 0.305 -0.390 RESID 97 (P): ----- -0.200 -0.695 1.329 -0.186 ----- RESID 98 (F): -2.824 0.144 ----- -2.035 0.788 -0.351 RESID 99 (P): ----- -0.429 -0.451 0.696 1.115 ----- RESID 100 (N): -2.360 0.220 ----- -1.083 0.428 0.139 RESID 101 (P): ----- -0.226 -0.485 0.624 -0.505 ----- RESID 102 (E): -2.280 0.104 0.399 -0.250 0.391 -0.472 RESID 103 (R): 1.366 -0.061 0.495 -0.710 1.463 0.214 RESID 104 (N): ----- 0.040 -0.481 0.559 -0.065 ----- RESID 105 (F): -1.031 -0.453 -2.413 1.863 -1.474 -0.257 RESID 106 (V): -0.306 -0.124 0.010 -0.252 2.038 -1.534 RESID 107 (L): 1.027 0.140 -1.446 -1.323 0.314 0.053 RESID 108 (P): ----- -0.190 -0.019 0.370 0.414 ----- RESID 109 (E): 1.925 -0.272 -0.373 -0.413 -0.015 -0.336 RESID 110 (E): -2.478 -0.123 0.140 0.568 -0.068 0.428 RESID 111 (I): -1.945 -0.079 -1.805 0.062 -0.022 -0.294 RESID 112 (I): -1.778 -0.266 -0.365 -0.440 1.078 -0.873 RESID 113 (Q): -1.148 -0.101 -0.456 -0.509 -0.100 0.163 RESID 114 (E): -1.888 -0.101 -0.071 -0.315 0.126 -0.189 RESID 115 (V): -1.101 -0.023 -0.789 -1.243 0.710 -0.427 RESID 116 (R): -1.486 0.021 0.058 -1.023 -0.117 0.116 RESID 117 (E): 1.133 -0.279 1.427 1.454 -0.192 0.009 RESID 118 (G): -1.396 ----- -1.036 0.836 ----- -0.040 DATA CS_STAT_INFO N RMS: 2.242 ppm Count: 40 Average Difference: -0.109 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 52 Average Difference: 0.076 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 44 Average Difference: 0.484 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 52 Average Difference: 0.458 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 50 Average Difference: -0.353 +/- 0.720 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 40 Average Difference: 0.060 +/- 0.397 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.819 -0.099 RESID 67 (N): C 174.900 174.900 174.642 0.258 RESID 67 (N): CA 53.300 53.300 53.080 0.220 RESID 67 (N): CB 39.010 39.010 39.973 -0.963 RESID 68 (A): HA 4.260 4.260 4.295 -0.035 RESID 68 (A): C 178.060 178.060 176.464 1.596 RESID 68 (A): CA 52.930 52.930 52.395 0.535 RESID 68 (A): CB 19.180 19.180 17.731 1.449 RESID 69 (G): N 107.810 107.810 112.235 -4.425 RESID 69 (G): C 174.050 174.050 173.033 1.017 RESID 69 (G): CA 45.420 45.420 45.450 -0.030 RESID 69 (G): H 8.280 8.280 8.170 0.110 RESID 70 (R): N 120.290 120.290 123.133 -2.843 RESID 70 (R): HA 4.300 4.300 4.510 -0.210 RESID 70 (R): C 176.090 176.090 177.200 -1.110 RESID 70 (R): CA 55.980 55.980 54.871 1.109 RESID 70 (R): CB 30.980 30.980 31.500 -0.520 RESID 70 (R): H 8.010 8.010 8.234 -0.224 RESID 71 (Q): N 121.910 121.910 115.525 6.385 RESID 71 (Q): HA 4.330 4.330 3.873 0.457 RESID 71 (Q): C 175.540 175.540 174.037 1.503 RESID 71 (Q): CA 55.700 55.700 57.786 -2.086 RESID 71 (Q): CB 29.710 29.710 28.030 1.680 RESID 71 (Q): H 8.380 8.380 7.906 0.474 RESID 72 (V): N 122.230 122.230 115.744 6.486 RESID 72 (V): HA 4.370 4.370 4.163 0.207 RESID 72 (V): C 174.410 174.410 176.046 -1.636 RESID 72 (V): CA 59.700 59.700 61.304 -1.604 RESID 72 (V): CB 32.700 32.700 30.891 1.809 RESID 72 (V): H 8.100 8.100 7.363 0.737 RESID 73 (P): HA 4.360 4.360 3.794 0.566 RESID 73 (P): C 176.720 176.720 178.560 -1.840 RESID 73 (P): CA 63.390 63.390 65.780 -2.390 RESID 73 (P): CB 32.180 32.180 31.402 0.778 RESID 74 (S): N 115.590 115.590 112.532 3.058 RESID 74 (S): HA 4.290 4.290 4.521 -0.231 RESID 74 (S): C 174.570 174.570 173.991 0.579 RESID 74 (S): CA 58.800 58.800 61.182 -2.382 RESID 74 (S): CB 63.850 63.850 63.356 0.494 RESID 74 (S): H 8.280 8.280 7.652 0.628 RESID 75 (K): N 122.790 122.790 119.050 3.740 RESID 75 (K): HA 4.280 4.280 4.497 -0.217 RESID 75 (K): C 176.260 176.260 174.801 1.459 RESID 75 (K): CA 56.720 56.720 54.856 1.864 RESID 75 (K): CB 33.270 33.270 32.179 1.091 RESID 75 (K): H 8.160 8.160 7.844 0.316 RESID 76 (V): N 120.200 120.200 120.101 0.099 RESID 76 (V): HA 3.990 3.990 4.387 -0.397 RESID 76 (V): CA 62.880 62.880 64.360 -1.480 RESID 76 (V): CB 32.610 32.610 32.791 -0.181 RESID 76 (V): H 8.050 8.050 7.675 0.375 RESID 77 (I): HA 3.900 3.900 3.901 -0.001 RESID 77 (I): CA 62.370 62.370 64.882 -2.513 RESID 77 (I): CB 38.290 38.290 38.059 0.231 RESID 78 (W): HA 4.600 4.600 4.230 0.370 RESID 78 (W): CA 57.380 57.380 58.626 -1.246 RESID 78 (W): CB 29.680 29.680 28.857 0.823 RESID 79 (D): HA 4.430 4.430 4.218 0.212 RESID 79 (D): CA 55.600 55.600 57.139 -1.539 RESID 79 (D): CB 40.930 40.930 40.654 0.276 RESID 80 (H): HA 4.450 4.450 4.381 0.069 RESID 80 (H): CA 57.410 57.410 58.981 -1.571 RESID 80 (H): CB 30.100 30.100 30.023 0.077 RESID 81 (L): N 120.800 120.800 118.846 1.954 RESID 81 (L): HA 4.150 4.150 4.206 -0.056 RESID 81 (L): C 177.720 177.720 177.847 -0.127 RESID 81 (L): CA 56.450 56.450 57.547 -1.097 RESID 81 (L): CB 42.020 42.020 42.513 -0.493 RESID 81 (L): H 8.060 8.060 7.935 0.125 RESID 82 (S): N 114.200 114.200 112.067 2.133 RESID 82 (S): HA 4.280 4.280 4.406 -0.126 RESID 82 (S): C 175.270 175.270 176.258 -0.988 RESID 82 (S): CA 59.770 59.770 61.029 -1.259 RESID 82 (S): CB 63.510 63.510 63.709 -0.199 RESID 82 (S): H 8.130 8.130 7.783 0.347 RESID 83 (T): N 114.090 114.090 119.096 -5.006 RESID 83 (T): HA 4.270 4.270 4.180 0.090 RESID 83 (T): C 175.080 175.080 177.352 -2.272 RESID 83 (T): CA 62.800 62.800 65.972 -3.172 RESID 83 (T): CB 69.590 69.590 68.670 0.920 RESID 83 (T): H 7.850 7.850 8.049 -0.199 RESID 84 (M): N 120.600 120.600 119.433 1.167 RESID 84 (M): HA 4.250 4.250 4.440 -0.190 RESID 84 (M): C 175.990 175.990 176.391 -0.401 RESID 84 (M): CA 56.700 56.700 57.777 -1.077 RESID 84 (M): CB 33.060 33.060 32.607 0.453 RESID 84 (M): H 7.950 7.950 8.060 -0.110 RESID 85 (Y): N 118.980 118.980 118.826 0.154 RESID 85 (Y): HA 4.460 4.460 4.781 -0.321 RESID 85 (Y): C 175.490 175.490 174.808 0.682 RESID 85 (Y): CA 58.160 58.160 58.469 -0.309 RESID 85 (Y): CB 38.980 38.980 39.965 -0.985 RESID 85 (Y): H 7.810 7.810 8.256 -0.446 RESID 86 (D): N 120.810 120.810 118.725 2.085 RESID 86 (D): HA 4.520 4.520 4.218 0.302 RESID 86 (D): C 176.580 176.580 176.458 0.122 RESID 86 (D): CA 54.480 54.480 55.976 -1.496 RESID 86 (D): CB 41.100 41.100 39.642 1.458 RESID 86 (D): H 8.060 8.060 8.035 0.025 RESID 87 (M): N 120.410 120.410 117.978 2.432 RESID 87 (M): HA 4.290 4.290 4.332 -0.042 RESID 87 (M): C 176.840 176.840 176.934 -0.094 RESID 87 (M): CA 56.410 56.410 57.980 -1.570 RESID 87 (M): CB 32.690 32.690 32.600 0.090 RESID 87 (M): H 8.140 8.140 8.453 -0.313 RESID 88 (Q): N 119.480 119.480 119.100 0.380 RESID 88 (Q): HA 4.150 4.150 4.063 0.087 RESID 88 (Q): C 176.180 176.180 178.049 -1.869 RESID 88 (Q): CA 56.980 56.980 59.065 -2.085 RESID 88 (Q): CB 29.020 29.020 27.912 1.108 RESID 88 (Q): H 8.190 8.190 7.987 0.203 RESID 89 (A): N 123.000 123.000 121.453 1.547 RESID 89 (A): HA 4.210 4.210 4.083 0.127 RESID 89 (A): C 177.920 177.920 179.608 -1.688 RESID 89 (A): CA 52.820 52.820 55.233 -2.413 RESID 89 (A): CB 19.040 19.040 18.117 0.923 RESID 89 (A): H 7.940 7.940 7.724 0.216 RESID 90 (L): N 119.700 119.700 113.430 6.270 RESID 90 (L): HA 4.170 4.170 4.294 -0.124 RESID 90 (L): C 177.380 177.380 178.935 -1.555 RESID 90 (L): CA 55.710 55.710 56.772 -1.062 RESID 90 (L): CB 42.300 42.300 41.539 0.761 RESID 90 (L): H 7.840 7.840 7.328 0.512 RESID 91 (H): N 118.220 118.220 117.155 1.065 RESID 91 (H): HA 4.550 4.550 5.134 -0.584 RESID 91 (H): C 175.270 175.270 177.281 -2.011 RESID 91 (H): CA 56.320 56.320 58.485 -2.165 RESID 91 (H): CB 30.250 30.250 29.892 0.358 RESID 91 (H): H 8.150 8.150 7.539 0.611 RESID 92 (E): N 121.200 121.200 119.377 1.823 RESID 92 (E): HA 4.170 4.170 4.268 -0.098 RESID 92 (E): C 176.470 176.470 178.051 -1.581 RESID 92 (E): CA 57.320 57.320 58.102 -0.782 RESID 92 (E): CB 30.150 30.150 29.606 0.544 RESID 92 (E): H 8.240 8.240 8.020 0.220 RESID 93 (S): N 115.230 115.230 115.367 -0.137 RESID 93 (S): HA 4.370 4.370 4.379 -0.009 RESID 93 (S): C 174.290 174.290 175.630 -1.340 RESID 93 (S): CA 58.730 58.730 60.188 -1.458 RESID 93 (S): CB 63.940 63.940 64.064 -0.124 RESID 93 (S): H 8.120 8.120 7.898 0.222 RESID 94 (E): N 121.920 121.920 122.160 -0.240 RESID 94 (E): HA 4.250 4.250 4.624 -0.374 RESID 94 (E): C 176.000 176.000 175.074 0.926 RESID 94 (E): CA 56.800 56.800 54.890 1.910 RESID 94 (E): CB 30.450 30.450 29.386 1.064 RESID 94 (E): H 8.270 8.270 7.937 0.333 RESID 95 (I): N 120.000 120.000 123.234 -3.234 RESID 95 (I): HA 4.090 4.090 4.279 -0.189 RESID 95 (I): C 175.570 175.570 175.740 -0.170 RESID 95 (I): CA 60.900 60.900 60.892 0.008 RESID 95 (I): CB 38.790 38.790 39.060 -0.270 RESID 95 (I): H 7.850 7.850 8.100 -0.250 RESID 96 (L): N 126.350 126.350 128.393 -2.043 RESID 96 (L): HA 4.470 4.470 4.979 -0.509 RESID 96 (L): CA 52.610 52.610 51.372 1.238 RESID 96 (L): CB 42.210 42.210 43.866 -1.656 RESID 96 (L): H 8.050 8.050 8.109 -0.059 RESID 97 (P): HA 4.340 4.340 4.447 -0.107 RESID 97 (P): C 175.300 175.300 176.429 -1.129 RESID 97 (P): CA 63.220 63.220 63.134 0.086 RESID 97 (P): CB 31.660 31.660 32.271 -0.611 RESID 98 (F): N 117.600 117.600 116.980 0.620 RESID 98 (F): HA 4.550 4.550 4.415 0.135 RESID 98 (F): CA 53.510 53.510 56.884 -3.374 RESID 98 (F): CB 39.120 39.120 37.624 1.496 RESID 98 (F): H 7.100 7.100 8.565 -1.465 RESID 99 (P): HA 4.180 4.180 4.434 -0.254 RESID 99 (P): C 175.650 175.650 176.266 -0.616 RESID 99 (P): CA 62.990 62.990 63.843 -0.853 RESID 99 (P): CB 31.530 31.530 32.126 -0.596 RESID 100 (N): N 119.390 119.390 116.873 2.517 RESID 100 (N): HA 4.960 4.960 4.399 0.561 RESID 100 (N): CA 50.970 50.970 52.832 -1.862 RESID 100 (N): CB 39.450 39.450 36.926 2.524 RESID 100 (N): H 8.120 8.120 8.146 -0.026 RESID 101 (P): HA 4.380 4.380 4.409 -0.029 RESID 101 (P): C 175.700 175.700 176.815 -1.115 RESID 101 (P): CA 62.880 62.880 62.903 -0.023 RESID 101 (P): CB 32.060 32.060 32.163 -0.103 RESID 102 (E): N 118.390 118.390 123.264 -4.874 RESID 102 (E): HA 4.350 4.350 4.251 0.099 RESID 102 (E): C 176.670 176.670 176.235 0.435 RESID 102 (E): CA 56.740 56.740 57.183 -0.443 RESID 102 (E): CB 30.140 30.140 29.561 0.579 RESID 102 (E): H 8.080 8.080 8.621 -0.541 RESID 103 (R): N 126.310 126.310 125.684 0.626 RESID 103 (R): HA 4.470 4.470 4.593 -0.123 RESID 103 (R): C 175.430 175.430 175.406 0.024 RESID 103 (R): CA 54.990 54.990 54.737 0.253 RESID 103 (R): CB 32.720 32.720 31.670 1.050 RESID 103 (R): H 8.740 8.740 8.571 0.169 RESID 104 (N): HA 4.600 4.600 4.997 -0.397 RESID 104 (N): C 174.960 174.960 174.811 0.149 RESID 104 (N): CA 53.930 53.930 52.717 1.213 RESID 104 (N): CB 38.700 38.700 39.821 -1.121 RESID 105 (F): N 125.700 125.700 126.947 -1.247 RESID 105 (F): HA 3.950 3.950 4.327 -0.377 RESID 105 (F): C 172.900 172.900 175.958 -3.058 RESID 105 (F): CA 60.290 60.290 58.686 1.604 RESID 105 (F): CB 38.290 38.290 39.351 -1.061 RESID 105 (F): H 8.140 8.140 8.720 -0.580 RESID 106 (V): N 123.790 123.790 115.065 8.725 RESID 106 (V): HA 4.170 4.170 3.772 0.398 RESID 106 (V): C 174.210 174.210 174.329 -0.119 RESID 106 (V): CA 60.190 60.190 63.010 -2.820 RESID 106 (V): CB 35.500 35.500 31.337 4.163 RESID 106 (V): H 6.160 6.160 7.473 -1.313 RESID 107 (L): N 128.500 128.500 120.295 8.205 RESID 107 (L): HA 4.250 4.250 4.525 -0.275 RESID 107 (L): C 174.180 174.180 174.105 0.075 RESID 107 (L): CA 51.830 51.830 52.418 -0.588 RESID 107 (L): CB 41.760 41.760 43.645 -1.885 RESID 107 (L): H 8.340 8.340 7.940 0.400 RESID 108 (P): HA 4.160 4.160 4.515 -0.355 RESID 108 (P): C 177.530 177.530 177.617 -0.087 RESID 108 (P): CA 63.450 63.450 62.742 0.708 RESID 108 (P): CB 32.660 32.660 32.275 0.385 RESID 109 (E): N 125.820 125.820 124.411 1.409 RESID 109 (E): HA 3.650 3.650 3.901 -0.251 RESID 109 (E): C 177.820 177.820 178.109 -0.289 RESID 109 (E): CA 59.360 59.360 59.689 -0.329 RESID 109 (E): CB 29.480 29.480 29.424 0.056 RESID 109 (E): H 8.630 8.630 8.923 -0.293 RESID 110 (E): N 116.980 116.980 119.234 -2.254 RESID 110 (E): HA 3.980 3.980 4.107 -0.127 RESID 110 (E): C 178.710 178.710 178.713 -0.003 RESID 110 (E): CA 59.540 59.540 59.097 0.443 RESID 110 (E): CB 28.780 28.780 28.520 0.260 RESID 110 (E): H 9.270 9.270 8.971 0.299 RESID 111 (I): N 118.810 118.810 120.856 -2.046 RESID 111 (I): HA 3.770 3.770 3.769 0.001 RESID 111 (I): C 176.420 176.420 178.102 -1.682 RESID 111 (I): CA 64.560 64.560 64.375 0.185 RESID 111 (I): CB 38.020 38.020 37.802 0.218 RESID 111 (I): H 7.170 7.170 7.371 -0.201 RESID 112 (I): N 118.480 118.480 120.556 -2.076 RESID 112 (I): HA 3.240 3.240 3.506 -0.266 RESID 112 (I): C 177.830 177.830 178.268 -0.438 RESID 112 (I): CA 65.330 65.330 65.647 -0.317 RESID 112 (I): CB 38.520 38.520 37.432 1.088 RESID 112 (I): H 6.530 6.530 7.470 -0.940 RESID 113 (Q): N 116.720 116.720 117.552 -0.832 RESID 113 (Q): HA 3.870 3.870 3.970 -0.100 RESID 113 (Q): C 178.040 178.040 178.725 -0.685 RESID 113 (Q): CA 58.590 58.590 58.533 0.057 RESID 113 (Q): CB 28.450 28.450 27.924 0.526 RESID 113 (Q): H 8.210 8.210 8.462 -0.252 RESID 114 (E): N 118.710 118.710 120.447 -1.737 RESID 114 (E): HA 3.940 3.940 4.054 -0.114 RESID 114 (E): C 178.790 178.790 179.248 -0.458 RESID 114 (E): CA 59.110 59.110 59.310 -0.200 RESID 114 (E): CB 29.680 29.680 29.616 0.063 RESID 114 (E): H 7.700 7.700 7.824 -0.124 RESID 115 (V): N 118.090 118.090 118.386 -0.296 RESID 115 (V): HA 3.750 3.750 3.943 -0.193 RESID 115 (V): C 177.860 177.860 179.026 -1.166 RESID 115 (V): CA 65.170 65.170 65.646 -0.476 RESID 115 (V): CB 32.590 32.590 31.840 0.750 RESID 115 (V): H 7.600 7.600 7.917 -0.317 RESID 116 (R): N 118.410 118.410 119.530 -1.120 RESID 116 (R): HA 4.160 4.160 4.156 0.004 RESID 116 (R): C 177.430 177.430 177.337 0.093 RESID 116 (R): CA 57.740 57.740 58.209 -0.468 RESID 116 (R): CB 30.720 30.720 29.524 1.196 RESID 116 (R): H 8.300 8.300 8.536 -0.236 RESID 117 (E): N 118.300 118.300 116.919 1.381 RESID 117 (E): HA 4.260 4.260 4.297 -0.037 RESID 117 (E): C 177.150 177.150 176.566 0.584 RESID 117 (E): CA 57.090 57.090 56.075 1.015 RESID 117 (E): CB 30.110 30.110 30.710 -0.600 RESID 117 (E): H 8.000 8.000 7.812 0.188 RESID 118 (G): N 109.170 109.170 107.727 1.443 RESID 118 (G): C 173.440 173.440 172.979 0.461 RESID 118 (G): CA 45.880 45.880 44.841 1.039 RESID 118 (G): H 7.930 7.930 7.933 -0.003 N HA C CA CB H RESID 68 (A): ----- -0.035 1.596 0.535 1.449 ----- RESID 69 (G): -4.425 ----- 1.017 -0.030 ----- 0.110 RESID 70 (R): -2.843 -0.210 -1.110 1.109 -0.520 -0.224 RESID 71 (Q): 6.385 0.457 1.503 -2.086 1.680 0.474 RESID 72 (V): 6.486 0.207 -1.636 -1.604 1.809 0.737 RESID 73 (P): ----- 0.566 -1.840 -2.390 0.778 ----- RESID 74 (S): 3.058 -0.231 0.579 -2.382 0.494 0.628 RESID 75 (K): 3.740 -0.217 1.459 1.864 1.091 0.316 RESID 76 (V): 0.099 -0.397 ----- -1.480 -0.181 0.375 RESID 77 (I): ----- -0.001 ----- -2.513 0.231 ----- RESID 78 (W): ----- 0.370 ----- -1.246 0.823 ----- RESID 79 (D): ----- 0.212 ----- -1.539 0.276 ----- RESID 80 (H): ----- 0.069 ----- -1.571 0.077 ----- RESID 81 (L): 1.954 -0.056 -0.127 -1.097 -0.493 0.125 RESID 82 (S): 2.133 -0.126 -0.988 -1.259 -0.199 0.347 RESID 83 (T): -5.006 0.090 -2.272 -3.172 0.920 -0.199 RESID 84 (M): 1.167 -0.190 -0.401 -1.077 0.453 -0.110 RESID 85 (Y): 0.154 -0.321 0.682 -0.309 -0.985 -0.446 RESID 86 (D): 2.085 0.302 0.122 -1.496 1.458 0.025 RESID 87 (M): 2.432 -0.042 -0.094 -1.570 0.090 -0.313 RESID 88 (Q): 0.380 0.087 -1.869 -2.085 1.108 0.203 RESID 89 (A): 1.547 0.127 -1.688 -2.413 0.923 0.216 RESID 90 (L): 6.270 -0.124 -1.555 -1.062 0.761 0.512 RESID 91 (H): 1.065 -0.584 -2.011 -2.165 0.358 0.611 RESID 92 (E): 1.823 -0.098 -1.581 -0.782 0.544 0.220 RESID 93 (S): -0.137 -0.009 -1.340 -1.458 -0.124 0.222 RESID 94 (E): -0.240 -0.374 0.926 1.910 1.064 0.333 RESID 95 (I): -3.234 -0.189 -0.170 0.008 -0.270 -0.250 RESID 96 (L): -2.043 -0.509 ----- 1.238 -1.656 -0.059 RESID 97 (P): ----- -0.107 -1.129 0.086 -0.611 ----- RESID 98 (F): 0.620 0.135 ----- -3.374 1.496 -1.465 RESID 99 (P): ----- -0.254 -0.616 -0.853 -0.596 ----- RESID 100 (N): 2.517 0.561 ----- -1.862 2.524 -0.026 RESID 101 (P): ----- -0.029 -1.115 -0.023 -0.103 ----- RESID 102 (E): -4.874 0.099 0.435 -0.443 0.579 -0.541 RESID 103 (R): 0.626 -0.123 0.024 0.253 1.050 0.169 RESID 104 (N): ----- -0.397 0.149 1.213 -1.121 ----- RESID 105 (F): -1.247 -0.377 -3.058 1.604 -1.061 -0.580 RESID 106 (V): 8.725 0.398 -0.119 -2.820 4.163 -1.313 RESID 107 (L): 8.205 -0.275 0.075 -0.588 -1.885 0.400 RESID 108 (P): ----- -0.355 -0.087 0.708 0.385 ----- RESID 109 (E): 1.409 -0.251 -0.289 -0.329 0.056 -0.293 RESID 110 (E): -2.254 -0.127 -0.003 0.443 0.260 0.299 RESID 111 (I): -2.046 0.001 -1.682 0.185 0.218 -0.201 RESID 112 (I): -2.076 -0.266 -0.438 -0.317 1.088 -0.940 RESID 113 (Q): -0.832 -0.100 -0.685 0.057 0.526 -0.252 RESID 114 (E): -1.737 -0.114 -0.458 -0.200 0.063 -0.124 RESID 115 (V): -0.296 -0.193 -1.166 -0.476 0.750 -0.317 RESID 116 (R): -1.120 0.004 0.093 -0.468 1.196 -0.236 RESID 117 (E): 1.381 -0.037 0.584 1.015 -0.600 0.188 RESID 118 (G): 1.443 ----- 0.461 1.039 ----- -0.003 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 40 Average Difference: -0.782 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 52 Average Difference: 0.057 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 44 Average Difference: 0.445 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 52 Average Difference: 0.674 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 50 Average Difference: -0.387 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 40 Average Difference: 0.035 +/- 0.479 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.730 -0.010 RESID 67 (N): C 174.900 174.900 174.915 -0.015 RESID 67 (N): CA 53.300 53.300 54.336 -1.036 RESID 67 (N): CB 39.010 39.010 38.789 0.221 RESID 68 (A): HA 4.260 4.260 4.612 -0.352 RESID 68 (A): C 178.060 178.060 177.886 0.174 RESID 68 (A): CA 52.930 52.930 51.046 1.884 RESID 68 (A): CB 19.180 19.180 20.560 -1.380 RESID 69 (G): N 107.810 107.810 107.385 0.425 RESID 69 (G): C 174.050 174.050 175.221 -1.171 RESID 69 (G): CA 45.420 45.420 46.877 -1.457 RESID 69 (G): H 8.280 8.280 8.589 -0.309 RESID 70 (R): N 120.290 120.290 117.394 2.896 RESID 70 (R): HA 4.300 4.300 4.427 -0.127 RESID 70 (R): C 176.090 176.090 175.907 0.183 RESID 70 (R): CA 55.980 55.980 56.326 -0.346 RESID 70 (R): CB 30.980 30.980 31.691 -0.711 RESID 70 (R): H 8.010 8.010 8.019 -0.009 RESID 71 (Q): N 121.910 121.910 117.766 4.144 RESID 71 (Q): HA 4.330 4.330 4.558 -0.228 RESID 71 (Q): C 175.540 175.540 174.748 0.792 RESID 71 (Q): CA 55.700 55.700 54.543 1.157 RESID 71 (Q): CB 29.710 29.710 31.160 -1.450 RESID 71 (Q): H 8.380 8.380 7.867 0.513 RESID 72 (V): N 122.230 122.230 117.902 4.328 RESID 72 (V): HA 4.370 4.370 3.994 0.376 RESID 72 (V): C 174.410 174.410 175.897 -1.487 RESID 72 (V): CA 59.700 59.700 61.679 -1.979 RESID 72 (V): CB 32.700 32.700 31.259 1.441 RESID 72 (V): H 8.100 8.100 8.348 -0.248 RESID 73 (P): HA 4.360 4.360 3.941 0.419 RESID 73 (P): C 176.720 176.720 178.020 -1.300 RESID 73 (P): CA 63.390 63.390 65.131 -1.741 RESID 73 (P): CB 32.180 32.180 31.471 0.709 RESID 74 (S): N 115.590 115.590 113.511 2.079 RESID 74 (S): HA 4.290 4.290 4.451 -0.161 RESID 74 (S): C 174.570 174.570 175.055 -0.485 RESID 74 (S): CA 58.800 58.800 61.552 -2.752 RESID 74 (S): CB 63.850 63.850 62.834 1.016 RESID 74 (S): H 8.280 8.280 8.592 -0.312 RESID 75 (K): N 122.790 122.790 116.708 6.082 RESID 75 (K): HA 4.280 4.280 4.324 -0.044 RESID 75 (K): C 176.260 176.260 176.086 0.174 RESID 75 (K): CA 56.720 56.720 55.226 1.494 RESID 75 (K): CB 33.270 33.270 33.049 0.221 RESID 75 (K): H 8.160 8.160 7.639 0.521 RESID 76 (V): N 120.200 120.200 114.870 5.330 RESID 76 (V): HA 3.990 3.990 4.189 -0.199 RESID 76 (V): CA 62.880 62.880 63.195 -0.315 RESID 76 (V): CB 32.610 32.610 33.373 -0.763 RESID 76 (V): H 8.050 8.050 7.238 0.812 RESID 77 (I): HA 3.900 3.900 4.047 -0.147 RESID 77 (I): CA 62.370 62.370 64.007 -1.637 RESID 77 (I): CB 38.290 38.290 38.582 -0.292 RESID 78 (W): HA 4.600 4.600 4.312 0.288 RESID 78 (W): CA 57.380 57.380 58.537 -1.157 RESID 78 (W): CB 29.680 29.680 28.921 0.759 RESID 79 (D): HA 4.430 4.430 4.330 0.100 RESID 79 (D): CA 55.600 55.600 57.290 -1.690 RESID 79 (D): CB 40.930 40.930 40.707 0.223 RESID 80 (H): HA 4.450 4.450 4.405 0.045 RESID 80 (H): CA 57.410 57.410 58.900 -1.490 RESID 80 (H): CB 30.100 30.100 30.036 0.064 RESID 81 (L): N 120.800 120.800 119.368 1.432 RESID 81 (L): HA 4.150 4.150 4.162 -0.012 RESID 81 (L): C 177.720 177.720 178.161 -0.441 RESID 81 (L): CA 56.450 56.450 57.782 -1.331 RESID 81 (L): CB 42.020 42.020 42.368 -0.348 RESID 81 (L): H 8.060 8.060 8.053 0.007 RESID 82 (S): N 114.200 114.200 112.420 1.780 RESID 82 (S): HA 4.280 4.280 4.498 -0.218 RESID 82 (S): C 175.270 175.270 177.271 -2.001 RESID 82 (S): CA 59.770 59.770 61.147 -1.377 RESID 82 (S): CB 63.510 63.510 63.699 -0.189 RESID 82 (S): H 8.130 8.130 8.075 0.055 RESID 83 (T): N 114.090 114.090 118.185 -4.095 RESID 83 (T): HA 4.270 4.270 4.138 0.132 RESID 83 (T): C 175.080 175.080 176.645 -1.565 RESID 83 (T): CA 62.800 62.800 65.428 -2.628 RESID 83 (T): CB 69.590 69.590 68.558 1.032 RESID 83 (T): H 7.850 7.850 8.275 -0.425 RESID 84 (M): N 120.600 120.600 120.503 0.097 RESID 84 (M): HA 4.250 4.250 4.379 -0.129 RESID 84 (M): C 175.990 175.990 176.294 -0.304 RESID 84 (M): CA 56.700 56.700 57.713 -1.013 RESID 84 (M): CB 33.060 33.060 33.319 -0.259 RESID 84 (M): H 7.950 7.950 8.056 -0.106 RESID 85 (Y): N 118.980 118.980 118.139 0.841 RESID 85 (Y): HA 4.460 4.460 4.581 -0.121 RESID 85 (Y): C 175.490 175.490 174.318 1.172 RESID 85 (Y): CA 58.160 58.160 58.237 -0.077 RESID 85 (Y): CB 38.980 38.980 40.005 -1.025 RESID 85 (Y): H 7.810 7.810 7.881 -0.071 RESID 86 (D): N 120.810 120.810 116.610 4.200 RESID 86 (D): HA 4.520 4.520 4.182 0.338 RESID 86 (D): C 176.580 176.580 176.243 0.337 RESID 86 (D): CA 54.480 54.480 55.459 -0.979 RESID 86 (D): CB 41.100 41.100 39.215 1.885 RESID 86 (D): H 8.060 8.060 8.364 -0.304 RESID 87 (M): N 120.410 120.410 118.189 2.221 RESID 87 (M): HA 4.290 4.290 4.172 0.118 RESID 87 (M): C 176.840 176.840 176.904 -0.064 RESID 87 (M): CA 56.410 56.410 57.234 -0.824 RESID 87 (M): CB 32.690 32.690 32.026 0.664 RESID 87 (M): H 8.140 8.140 7.823 0.317 RESID 88 (Q): N 119.480 119.480 119.991 -0.511 RESID 88 (Q): HA 4.150 4.150 3.365 0.785 RESID 88 (Q): C 176.180 176.180 177.751 -1.571 RESID 88 (Q): CA 56.980 56.980 58.604 -1.624 RESID 88 (Q): CB 29.020 29.020 27.899 1.121 RESID 88 (Q): H 8.190 8.190 7.990 0.200 RESID 89 (A): N 123.000 123.000 121.686 1.314 RESID 89 (A): HA 4.210 4.210 3.894 0.316 RESID 89 (A): C 177.920 177.920 179.463 -1.543 RESID 89 (A): CA 52.820 52.820 55.112 -2.292 RESID 89 (A): CB 19.040 19.040 18.062 0.978 RESID 89 (A): H 7.940 7.940 7.634 0.306 RESID 90 (L): N 119.700 119.700 118.575 1.125 RESID 90 (L): HA 4.170 4.170 3.977 0.193 RESID 90 (L): C 177.380 177.380 179.210 -1.830 RESID 90 (L): CA 55.710 55.710 57.732 -2.022 RESID 90 (L): CB 42.300 42.300 40.902 1.398 RESID 90 (L): H 7.840 7.840 7.824 0.016 RESID 91 (H): N 118.220 118.220 114.968 3.252 RESID 91 (H): HA 4.550 4.550 4.905 -0.355 RESID 91 (H): C 175.270 175.270 177.698 -2.428 RESID 91 (H): CA 56.320 56.320 56.804 -0.484 RESID 91 (H): CB 30.250 30.250 29.111 1.139 RESID 91 (H): H 8.150 8.150 8.426 -0.276 RESID 92 (E): N 121.200 121.200 119.677 1.523 RESID 92 (E): HA 4.170 4.170 4.324 -0.154 RESID 92 (E): C 176.470 176.470 178.245 -1.775 RESID 92 (E): CA 57.320 57.320 57.833 -0.513 RESID 92 (E): CB 30.150 30.150 29.109 1.041 RESID 92 (E): H 8.240 8.240 7.875 0.365 RESID 93 (S): N 115.230 115.230 114.714 0.516 RESID 93 (S): HA 4.370 4.370 4.452 -0.082 RESID 93 (S): C 174.290 174.290 174.967 -0.677 RESID 93 (S): CA 58.730 58.730 60.536 -1.806 RESID 93 (S): CB 63.940 63.940 64.381 -0.441 RESID 93 (S): H 8.120 8.120 7.770 0.350 RESID 94 (E): N 121.920 121.920 121.031 0.889 RESID 94 (E): HA 4.250 4.250 4.645 -0.395 RESID 94 (E): C 176.000 176.000 175.061 0.939 RESID 94 (E): CA 56.800 56.800 55.516 1.284 RESID 94 (E): CB 30.450 30.450 31.218 -0.767 RESID 94 (E): H 8.270 8.270 8.035 0.235 RESID 95 (I): N 120.000 120.000 122.586 -2.586 RESID 95 (I): HA 4.090 4.090 4.460 -0.370 RESID 95 (I): C 175.570 175.570 175.984 -0.414 RESID 95 (I): CA 60.900 60.900 60.633 0.267 RESID 95 (I): CB 38.790 38.790 39.740 -0.950 RESID 95 (I): H 7.850 7.850 8.570 -0.720 RESID 96 (L): N 126.350 126.350 124.987 1.363 RESID 96 (L): HA 4.470 4.470 4.733 -0.263 RESID 96 (L): CA 52.610 52.610 52.109 0.501 RESID 96 (L): CB 42.210 42.210 42.743 -0.533 RESID 96 (L): H 8.050 8.050 8.193 -0.143 RESID 97 (P): HA 4.340 4.340 4.483 -0.143 RESID 97 (P): C 175.300 175.300 176.304 -1.004 RESID 97 (P): CA 63.220 63.220 62.628 0.592 RESID 97 (P): CB 31.660 31.660 31.909 -0.249 RESID 98 (F): N 117.600 117.600 119.827 -2.227 RESID 98 (F): HA 4.550 4.550 4.746 -0.196 RESID 98 (F): CA 53.510 53.510 53.593 -0.083 RESID 98 (F): CB 39.120 39.120 38.118 1.002 RESID 98 (F): H 7.100 7.100 7.073 0.027 RESID 99 (P): HA 4.180 4.180 4.378 -0.198 RESID 99 (P): C 175.650 175.650 176.272 -0.622 RESID 99 (P): CA 62.990 62.990 63.137 -0.147 RESID 99 (P): CB 31.530 31.530 31.898 -0.368 RESID 100 (N): N 119.390 119.390 124.219 -4.829 RESID 100 (N): HA 4.960 4.960 4.971 -0.011 RESID 100 (N): CA 50.970 50.970 51.992 -1.022 RESID 100 (N): CB 39.450 39.450 38.839 0.611 RESID 100 (N): H 8.120 8.120 8.461 -0.341 RESID 101 (P): HA 4.380 4.380 4.466 -0.086 RESID 101 (P): C 175.700 175.700 176.453 -0.753 RESID 101 (P): CA 62.880 62.880 62.992 -0.112 RESID 101 (P): CB 32.060 32.060 32.227 -0.167 RESID 102 (E): N 118.390 118.390 122.867 -4.477 RESID 102 (E): HA 4.350 4.350 4.321 0.029 RESID 102 (E): C 176.670 176.670 176.215 0.455 RESID 102 (E): CA 56.740 56.740 57.211 -0.471 RESID 102 (E): CB 30.140 30.140 29.828 0.312 RESID 102 (E): H 8.080 8.080 8.550 -0.470 RESID 103 (R): N 126.310 126.310 123.576 2.734 RESID 103 (R): HA 4.470 4.470 4.573 -0.103 RESID 103 (R): C 175.430 175.430 174.819 0.611 RESID 103 (R): CA 54.990 54.990 54.728 0.262 RESID 103 (R): CB 32.720 32.720 31.597 1.123 RESID 103 (R): H 8.740 8.740 8.489 0.251 RESID 104 (N): HA 4.600 4.600 4.792 -0.192 RESID 104 (N): C 174.960 174.960 174.532 0.428 RESID 104 (N): CA 53.930 53.930 52.737 1.193 RESID 104 (N): CB 38.700 38.700 38.769 -0.069 RESID 105 (F): N 125.700 125.700 124.562 1.138 RESID 105 (F): HA 3.950 3.950 4.579 -0.629 RESID 105 (F): C 172.900 172.900 175.064 -2.164 RESID 105 (F): CA 60.290 60.290 57.505 2.785 RESID 105 (F): CB 38.290 38.290 39.438 -1.148 RESID 105 (F): H 8.140 8.140 8.581 -0.441 RESID 106 (V): N 123.790 123.790 125.574 -1.784 RESID 106 (V): HA 4.170 4.170 4.319 -0.149 RESID 106 (V): C 174.210 174.210 174.464 -0.254 RESID 106 (V): CA 60.190 60.190 60.292 -0.102 RESID 106 (V): CB 35.500 35.500 33.236 2.264 RESID 106 (V): H 6.160 6.160 7.953 -1.793 RESID 107 (L): N 128.500 128.500 126.928 1.572 RESID 107 (L): HA 4.250 4.250 4.348 -0.098 RESID 107 (L): C 174.180 174.180 175.330 -1.150 RESID 107 (L): CA 51.830 51.830 53.286 -1.456 RESID 107 (L): CB 41.760 41.760 42.176 -0.416 RESID 107 (L): H 8.340 8.340 8.225 0.115 RESID 108 (P): HA 4.160 4.160 4.347 -0.187 RESID 108 (P): C 177.530 177.530 177.421 0.109 RESID 108 (P): CA 63.450 63.450 63.393 0.057 RESID 108 (P): CB 32.660 32.660 32.207 0.453 RESID 109 (E): N 125.820 125.820 124.702 1.118 RESID 109 (E): HA 3.650 3.650 3.880 -0.230 RESID 109 (E): C 177.820 177.820 178.418 -0.598 RESID 109 (E): CA 59.360 59.360 60.605 -1.245 RESID 109 (E): CB 29.480 29.480 28.989 0.491 RESID 109 (E): H 8.630 8.630 8.985 -0.355 RESID 110 (E): N 116.980 116.980 119.344 -2.364 RESID 110 (E): HA 3.980 3.980 4.047 -0.067 RESID 110 (E): C 178.710 178.710 178.732 -0.022 RESID 110 (E): CA 59.540 59.540 59.023 0.517 RESID 110 (E): CB 28.780 28.780 28.821 -0.041 RESID 110 (E): H 9.270 9.270 8.871 0.399 RESID 111 (I): N 118.810 118.810 120.503 -1.693 RESID 111 (I): HA 3.770 3.770 3.775 -0.005 RESID 111 (I): C 176.420 176.420 178.214 -1.794 RESID 111 (I): CA 64.560 64.560 64.361 0.199 RESID 111 (I): CB 38.020 38.020 37.870 0.150 RESID 111 (I): H 7.170 7.170 7.494 -0.324 RESID 112 (I): N 118.480 118.480 120.501 -2.021 RESID 112 (I): HA 3.240 3.240 3.509 -0.269 RESID 112 (I): C 177.830 177.830 178.217 -0.387 RESID 112 (I): CA 65.330 65.330 65.796 -0.466 RESID 112 (I): CB 38.520 38.520 37.438 1.082 RESID 112 (I): H 6.530 6.530 7.581 -1.051 RESID 113 (Q): N 116.720 116.720 118.267 -1.547 RESID 113 (Q): HA 3.870 3.870 4.014 -0.144 RESID 113 (Q): C 178.040 178.040 178.312 -0.272 RESID 113 (Q): CA 58.590 58.590 58.583 0.007 RESID 113 (Q): CB 28.450 28.450 28.726 -0.276 RESID 113 (Q): H 8.210 8.210 8.100 0.110 RESID 114 (E): N 118.710 118.710 119.156 -0.446 RESID 114 (E): HA 3.940 3.940 4.046 -0.106 RESID 114 (E): C 178.790 178.790 179.394 -0.604 RESID 114 (E): CA 59.110 59.110 59.239 -0.129 RESID 114 (E): CB 29.680 29.680 29.681 -0.001 RESID 114 (E): H 7.700 7.700 7.942 -0.242 RESID 115 (V): N 118.090 118.090 118.880 -0.790 RESID 115 (V): HA 3.750 3.750 3.922 -0.172 RESID 115 (V): C 177.860 177.860 177.609 0.251 RESID 115 (V): CA 65.170 65.170 65.447 -0.277 RESID 115 (V): CB 32.590 32.590 31.968 0.622 RESID 115 (V): H 7.600 7.600 7.834 -0.234 RESID 116 (R): N 118.410 118.410 120.530 -2.120 RESID 116 (R): HA 4.160 4.160 4.301 -0.141 RESID 116 (R): C 177.430 177.430 178.001 -0.571 RESID 116 (R): CA 57.740 57.740 58.628 -0.888 RESID 116 (R): CB 30.720 30.720 30.843 -0.124 RESID 116 (R): H 8.300 8.300 8.061 0.239 RESID 117 (E): N 118.300 118.300 119.573 -1.273 RESID 117 (E): HA 4.260 4.260 4.417 -0.157 RESID 117 (E): C 177.150 177.150 176.318 0.832 RESID 117 (E): CA 57.090 57.090 56.137 0.953 RESID 117 (E): CB 30.110 30.110 28.082 2.028 RESID 117 (E): H 8.000 8.000 8.411 -0.411 RESID 118 (G): N 109.170 109.170 107.576 1.594 RESID 118 (G): C 173.440 173.440 174.152 -0.712 RESID 118 (G): CA 45.880 45.880 45.178 0.702 RESID 118 (G): H 7.930 7.930 7.575 0.355 N HA C CA CB H RESID 68 (A): ----- -0.352 0.174 1.884 -1.380 ----- RESID 69 (G): 0.425 ----- -1.171 -1.457 ----- -0.309 RESID 70 (R): 2.896 -0.127 0.183 -0.346 -0.711 -0.009 RESID 71 (Q): 4.144 -0.228 0.792 1.157 -1.450 0.513 RESID 72 (V): 4.328 0.376 -1.487 -1.979 1.441 -0.248 RESID 73 (P): ----- 0.419 -1.300 -1.741 0.709 ----- RESID 74 (S): 2.079 -0.161 -0.485 -2.752 1.016 -0.312 RESID 75 (K): 6.082 -0.044 0.174 1.494 0.221 0.521 RESID 76 (V): 5.330 -0.199 ----- -0.315 -0.763 0.812 RESID 77 (I): ----- -0.147 ----- -1.637 -0.292 ----- RESID 78 (W): ----- 0.288 ----- -1.157 0.759 ----- RESID 79 (D): ----- 0.100 ----- -1.690 0.223 ----- RESID 80 (H): ----- 0.045 ----- -1.490 0.064 ----- RESID 81 (L): 1.432 -0.012 -0.441 -1.331 -0.348 0.007 RESID 82 (S): 1.780 -0.218 -2.001 -1.377 -0.189 0.055 RESID 83 (T): -4.095 0.132 -1.565 -2.628 1.032 -0.425 RESID 84 (M): 0.097 -0.129 -0.304 -1.013 -0.259 -0.106 RESID 85 (Y): 0.841 -0.121 1.172 -0.077 -1.025 -0.071 RESID 86 (D): 4.200 0.338 0.337 -0.979 1.885 -0.304 RESID 87 (M): 2.221 0.118 -0.064 -0.824 0.664 0.317 RESID 88 (Q): -0.511 0.785 -1.571 -1.624 1.121 0.200 RESID 89 (A): 1.314 0.316 -1.543 -2.292 0.978 0.306 RESID 90 (L): 1.125 0.193 -1.830 -2.022 1.398 0.016 RESID 91 (H): 3.252 -0.355 -2.428 -0.484 1.139 -0.276 RESID 92 (E): 1.523 -0.154 -1.775 -0.513 1.041 0.365 RESID 93 (S): 0.516 -0.082 -0.677 -1.806 -0.441 0.350 RESID 94 (E): 0.889 -0.395 0.939 1.284 -0.767 0.235 RESID 95 (I): -2.586 -0.370 -0.414 0.267 -0.950 -0.720 RESID 96 (L): 1.363 -0.263 ----- 0.501 -0.533 -0.143 RESID 97 (P): ----- -0.143 -1.004 0.592 -0.249 ----- RESID 98 (F): -2.227 -0.196 ----- -0.083 1.002 0.027 RESID 99 (P): ----- -0.198 -0.622 -0.147 -0.368 ----- RESID 100 (N): -4.829 -0.011 ----- -1.022 0.611 -0.341 RESID 101 (P): ----- -0.086 -0.753 -0.112 -0.167 ----- RESID 102 (E): -4.477 0.029 0.455 -0.471 0.312 -0.470 RESID 103 (R): 2.734 -0.103 0.611 0.262 1.123 0.251 RESID 104 (N): ----- -0.192 0.428 1.193 -0.069 ----- RESID 105 (F): 1.138 -0.629 -2.164 2.785 -1.148 -0.441 RESID 106 (V): -1.784 -0.149 -0.254 -0.102 2.264 -1.793 RESID 107 (L): 1.572 -0.098 -1.150 -1.456 -0.416 0.115 RESID 108 (P): ----- -0.187 0.109 0.057 0.453 ----- RESID 109 (E): 1.118 -0.230 -0.598 -1.245 0.491 -0.355 RESID 110 (E): -2.364 -0.067 -0.022 0.517 -0.041 0.399 RESID 111 (I): -1.693 -0.005 -1.794 0.199 0.150 -0.324 RESID 112 (I): -2.021 -0.269 -0.387 -0.466 1.082 -1.051 RESID 113 (Q): -1.547 -0.144 -0.272 0.007 -0.276 0.110 RESID 114 (E): -0.446 -0.106 -0.604 -0.129 -0.001 -0.242 RESID 115 (V): -0.790 -0.172 0.251 -0.277 0.622 -0.234 RESID 116 (R): -2.120 -0.141 -0.571 -0.888 -0.124 0.239 RESID 117 (E): -1.273 -0.157 0.832 0.953 2.028 -0.411 RESID 118 (G): 1.594 ----- -0.712 0.702 ----- 0.355 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 40 Average Difference: -0.531 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 52 Average Difference: 0.068 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 44 Average Difference: 0.535 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 52 Average Difference: 0.483 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 50 Average Difference: -0.242 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 40 Average Difference: 0.085 +/- 0.464 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.899 -0.179 RESID 67 (N): C 174.900 174.900 175.100 -0.200 RESID 67 (N): CA 53.300 53.300 53.167 0.133 RESID 67 (N): CB 39.010 39.010 39.807 -0.797 RESID 68 (A): HA 4.260 4.260 4.475 -0.215 RESID 68 (A): C 178.060 178.060 177.423 0.637 RESID 68 (A): CA 52.930 52.930 52.163 0.767 RESID 68 (A): CB 19.180 19.180 19.636 -0.456 RESID 69 (G): N 107.810 107.810 108.638 -0.828 RESID 69 (G): C 174.050 174.050 173.119 0.931 RESID 69 (G): CA 45.420 45.420 44.575 0.845 RESID 69 (G): H 8.280 8.280 8.364 -0.084 RESID 70 (R): N 120.290 120.290 120.791 -0.501 RESID 70 (R): HA 4.300 4.300 4.578 -0.278 RESID 70 (R): C 176.090 176.090 175.478 0.612 RESID 70 (R): CA 55.980 55.980 55.526 0.454 RESID 70 (R): CB 30.980 30.980 31.381 -0.401 RESID 70 (R): H 8.010 8.010 8.309 -0.299 RESID 71 (Q): N 121.910 121.910 120.736 1.174 RESID 71 (Q): HA 4.330 4.330 4.433 -0.103 RESID 71 (Q): C 175.540 175.540 175.637 -0.097 RESID 71 (Q): CA 55.700 55.700 55.671 0.029 RESID 71 (Q): CB 29.710 29.710 29.439 0.271 RESID 71 (Q): H 8.380 8.380 8.577 -0.197 RESID 72 (V): N 122.230 122.230 116.260 5.970 RESID 72 (V): HA 4.370 4.370 4.595 -0.225 RESID 72 (V): C 174.410 174.410 175.084 -0.674 RESID 72 (V): CA 59.700 59.700 58.502 1.198 RESID 72 (V): CB 32.700 32.700 32.443 0.257 RESID 72 (V): H 8.100 8.100 7.533 0.567 RESID 73 (P): HA 4.360 4.360 4.228 0.132 RESID 73 (P): C 176.720 176.720 176.396 0.324 RESID 73 (P): CA 63.390 63.390 63.495 -0.105 RESID 73 (P): CB 32.180 32.180 31.890 0.290 RESID 74 (S): N 115.590 115.590 114.686 0.904 RESID 74 (S): HA 4.290 4.290 4.375 -0.085 RESID 74 (S): C 174.570 174.570 174.780 -0.210 RESID 74 (S): CA 58.800 58.800 58.636 0.164 RESID 74 (S): CB 63.850 63.850 63.503 0.347 RESID 74 (S): H 8.280 8.280 7.839 0.441 RESID 75 (K): N 122.790 122.790 120.903 1.887 RESID 75 (K): HA 4.280 4.280 4.048 0.232 RESID 75 (K): C 176.260 176.260 175.144 1.116 RESID 75 (K): CA 56.720 56.720 58.082 -1.362 RESID 75 (K): CB 33.270 33.270 30.286 2.984 RESID 75 (K): H 8.160 8.160 8.830 -0.670 RESID 76 (V): N 120.200 120.200 117.557 2.643 RESID 76 (V): HA 3.990 3.990 4.102 -0.112 RESID 76 (V): CA 62.880 62.880 63.597 -0.717 RESID 76 (V): CB 32.610 32.610 33.143 -0.533 RESID 76 (V): H 8.050 8.050 7.405 0.645 RESID 77 (I): HA 3.900 3.900 3.942 -0.042 RESID 77 (I): CA 62.370 62.370 64.074 -1.704 RESID 77 (I): CB 38.290 38.290 37.191 1.099 RESID 78 (W): HA 4.600 4.600 4.317 0.283 RESID 78 (W): CA 57.380 57.380 58.059 -0.679 RESID 78 (W): CB 29.680 29.680 28.867 0.813 RESID 79 (D): HA 4.430 4.430 4.290 0.140 RESID 79 (D): CA 55.600 55.600 57.537 -1.937 RESID 79 (D): CB 40.930 40.930 40.906 0.024 RESID 80 (H): HA 4.450 4.450 4.404 0.046 RESID 80 (H): CA 57.410 57.410 59.050 -1.640 RESID 80 (H): CB 30.100 30.100 30.233 -0.133 RESID 81 (L): N 120.800 120.800 118.348 2.452 RESID 81 (L): HA 4.150 4.150 4.209 -0.059 RESID 81 (L): C 177.720 177.720 178.085 -0.365 RESID 81 (L): CA 56.450 56.450 58.024 -1.574 RESID 81 (L): CB 42.020 42.020 42.473 -0.453 RESID 81 (L): H 8.060 8.060 8.034 0.026 RESID 82 (S): N 114.200 114.200 112.309 1.891 RESID 82 (S): HA 4.280 4.280 4.433 -0.153 RESID 82 (S): C 175.270 175.270 176.390 -1.120 RESID 82 (S): CA 59.770 59.770 61.295 -1.525 RESID 82 (S): CB 63.510 63.510 63.696 -0.186 RESID 82 (S): H 8.130 8.130 7.901 0.229 RESID 83 (T): N 114.090 114.090 119.837 -5.747 RESID 83 (T): HA 4.270 4.270 4.548 -0.278 RESID 83 (T): C 175.080 175.080 177.495 -2.415 RESID 83 (T): CA 62.800 62.800 65.352 -2.552 RESID 83 (T): CB 69.590 69.590 68.730 0.860 RESID 83 (T): H 7.850 7.850 8.016 -0.166 RESID 84 (M): N 120.600 120.600 119.538 1.062 RESID 84 (M): HA 4.250 4.250 4.464 -0.214 RESID 84 (M): C 175.990 175.990 176.309 -0.319 RESID 84 (M): CA 56.700 56.700 57.695 -0.995 RESID 84 (M): CB 33.060 33.060 32.453 0.607 RESID 84 (M): H 7.950 7.950 8.401 -0.451 RESID 85 (Y): N 118.980 118.980 118.635 0.345 RESID 85 (Y): HA 4.460 4.460 4.764 -0.304 RESID 85 (Y): C 175.490 175.490 174.566 0.924 RESID 85 (Y): CA 58.160 58.160 58.350 -0.190 RESID 85 (Y): CB 38.980 38.980 39.965 -0.986 RESID 85 (Y): H 7.810 7.810 7.854 -0.044 RESID 86 (D): N 120.810 120.810 118.289 2.521 RESID 86 (D): HA 4.520 4.520 4.175 0.345 RESID 86 (D): C 176.580 176.580 176.602 -0.022 RESID 86 (D): CA 54.480 54.480 56.082 -1.602 RESID 86 (D): CB 41.100 41.100 39.386 1.714 RESID 86 (D): H 8.060 8.060 7.963 0.097 RESID 87 (M): N 120.410 120.410 117.654 2.756 RESID 87 (M): HA 4.290 4.290 4.331 -0.041 RESID 87 (M): C 176.840 176.840 176.668 0.172 RESID 87 (M): CA 56.410 56.410 57.739 -1.329 RESID 87 (M): CB 32.690 32.690 32.485 0.205 RESID 87 (M): H 8.140 8.140 8.438 -0.298 RESID 88 (Q): N 119.480 119.480 119.467 0.013 RESID 88 (Q): HA 4.150 4.150 4.108 0.042 RESID 88 (Q): C 176.180 176.180 177.834 -1.654 RESID 88 (Q): CA 56.980 56.980 58.955 -1.975 RESID 88 (Q): CB 29.020 29.020 27.461 1.559 RESID 88 (Q): H 8.190 8.190 7.958 0.232 RESID 89 (A): N 123.000 123.000 123.037 -0.037 RESID 89 (A): HA 4.210 4.210 4.063 0.147 RESID 89 (A): C 177.920 177.920 179.601 -1.681 RESID 89 (A): CA 52.820 52.820 55.021 -2.201 RESID 89 (A): CB 19.040 19.040 18.292 0.748 RESID 89 (A): H 7.940 7.940 7.740 0.200 RESID 90 (L): N 119.700 119.700 115.448 4.252 RESID 90 (L): HA 4.170 4.170 3.998 0.172 RESID 90 (L): C 177.380 177.380 179.151 -1.771 RESID 90 (L): CA 55.710 55.710 57.239 -1.529 RESID 90 (L): CB 42.300 42.300 41.026 1.274 RESID 90 (L): H 7.840 7.840 7.323 0.517 RESID 91 (H): N 118.220 118.220 118.847 -0.627 RESID 91 (H): HA 4.550 4.550 4.939 -0.389 RESID 91 (H): C 175.270 175.270 177.818 -2.548 RESID 91 (H): CA 56.320 56.320 58.575 -2.255 RESID 91 (H): CB 30.250 30.250 30.008 0.242 RESID 91 (H): H 8.150 8.150 8.179 -0.029 RESID 92 (E): N 121.200 121.200 119.360 1.840 RESID 92 (E): HA 4.170 4.170 4.183 -0.013 RESID 92 (E): C 176.470 176.470 178.144 -1.674 RESID 92 (E): CA 57.320 57.320 58.359 -1.039 RESID 92 (E): CB 30.150 30.150 29.583 0.567 RESID 92 (E): H 8.240 8.240 8.419 -0.179 RESID 93 (S): N 115.230 115.230 114.229 1.001 RESID 93 (S): HA 4.370 4.370 4.484 -0.114 RESID 93 (S): C 174.290 174.290 174.738 -0.448 RESID 93 (S): CA 58.730 58.730 60.355 -1.625 RESID 93 (S): CB 63.940 63.940 64.126 -0.186 RESID 93 (S): H 8.120 8.120 7.761 0.359 RESID 94 (E): N 121.920 121.920 121.270 0.650 RESID 94 (E): HA 4.250 4.250 4.625 -0.375 RESID 94 (E): C 176.000 176.000 175.123 0.877 RESID 94 (E): CA 56.800 56.800 54.834 1.966 RESID 94 (E): CB 30.450 30.450 30.323 0.127 RESID 94 (E): H 8.270 8.270 8.051 0.219 RESID 95 (I): N 120.000 120.000 124.081 -4.081 RESID 95 (I): HA 4.090 4.090 4.336 -0.246 RESID 95 (I): C 175.570 175.570 176.000 -0.430 RESID 95 (I): CA 60.900 60.900 61.177 -0.277 RESID 95 (I): CB 38.790 38.790 39.064 -0.274 RESID 95 (I): H 7.850 7.850 8.407 -0.557 RESID 96 (L): N 126.350 126.350 125.323 1.027 RESID 96 (L): HA 4.470 4.470 4.646 -0.176 RESID 96 (L): CA 52.610 52.610 52.995 -0.385 RESID 96 (L): CB 42.210 42.210 42.754 -0.544 RESID 96 (L): H 8.050 8.050 8.649 -0.599 RESID 97 (P): HA 4.340 4.340 4.486 -0.146 RESID 97 (P): C 175.300 175.300 176.668 -1.368 RESID 97 (P): CA 63.220 63.220 63.088 0.132 RESID 97 (P): CB 31.660 31.660 32.300 -0.640 RESID 98 (F): N 117.600 117.600 118.003 -0.403 RESID 98 (F): HA 4.550 4.550 4.442 0.108 RESID 98 (F): CA 53.510 53.510 56.942 -3.432 RESID 98 (F): CB 39.120 39.120 37.420 1.700 RESID 98 (F): H 7.100 7.100 8.714 -1.614 RESID 99 (P): HA 4.180 4.180 4.393 -0.213 RESID 99 (P): C 175.650 175.650 176.131 -0.481 RESID 99 (P): CA 62.990 62.990 63.885 -0.895 RESID 99 (P): CB 31.530 31.530 32.069 -0.539 RESID 100 (N): N 119.390 119.390 115.929 3.461 RESID 100 (N): HA 4.960 4.960 4.540 0.420 RESID 100 (N): CA 50.970 50.970 52.908 -1.938 RESID 100 (N): CB 39.450 39.450 37.101 2.349 RESID 100 (N): H 8.120 8.120 8.202 -0.082 RESID 101 (P): HA 4.380 4.380 4.509 -0.129 RESID 101 (P): C 175.700 175.700 176.760 -1.060 RESID 101 (P): CA 62.880 62.880 62.710 0.170 RESID 101 (P): CB 32.060 32.060 32.539 -0.479 RESID 102 (E): N 118.390 118.390 122.103 -3.713 RESID 102 (E): HA 4.350 4.350 4.467 -0.117 RESID 102 (E): C 176.670 176.670 175.999 0.671 RESID 102 (E): CA 56.740 56.740 56.641 0.099 RESID 102 (E): CB 30.140 30.140 30.170 -0.030 RESID 102 (E): H 8.080 8.080 8.630 -0.550 RESID 103 (R): N 126.310 126.310 125.489 0.821 RESID 103 (R): HA 4.470 4.470 4.580 -0.110 RESID 103 (R): C 175.430 175.430 175.357 0.073 RESID 103 (R): CA 54.990 54.990 54.935 0.055 RESID 103 (R): CB 32.720 32.720 31.519 1.201 RESID 103 (R): H 8.740 8.740 8.644 0.096 RESID 104 (N): HA 4.600 4.600 5.047 -0.447 RESID 104 (N): C 174.960 174.960 174.166 0.794 RESID 104 (N): CA 53.930 53.930 52.663 1.267 RESID 104 (N): CB 38.700 38.700 40.211 -1.511 RESID 105 (F): N 125.700 125.700 124.252 1.448 RESID 105 (F): HA 3.950 3.950 4.585 -0.635 RESID 105 (F): C 172.900 172.900 175.383 -2.483 RESID 105 (F): CA 60.290 60.290 56.768 3.522 RESID 105 (F): CB 38.290 38.290 38.882 -0.592 RESID 105 (F): H 8.140 8.140 8.609 -0.469 RESID 106 (V): N 123.790 123.790 125.880 -2.090 RESID 106 (V): HA 4.170 4.170 4.021 0.149 RESID 106 (V): C 174.210 174.210 174.734 -0.524 RESID 106 (V): CA 60.190 60.190 60.950 -0.760 RESID 106 (V): CB 35.500 35.500 32.316 3.184 RESID 106 (V): H 6.160 6.160 8.130 -1.970 RESID 107 (L): N 128.500 128.500 128.037 0.463 RESID 107 (L): HA 4.250 4.250 4.166 0.084 RESID 107 (L): C 174.180 174.180 175.166 -0.986 RESID 107 (L): CA 51.830 51.830 52.786 -0.956 RESID 107 (L): CB 41.760 41.760 42.099 -0.339 RESID 107 (L): H 8.340 8.340 7.958 0.382 RESID 108 (P): HA 4.160 4.160 4.404 -0.244 RESID 108 (P): C 177.530 177.530 177.211 0.319 RESID 108 (P): CA 63.450 63.450 62.906 0.544 RESID 108 (P): CB 32.660 32.660 32.387 0.273 RESID 109 (E): N 125.820 125.820 125.877 -0.057 RESID 109 (E): HA 3.650 3.650 3.908 -0.258 RESID 109 (E): C 177.820 177.820 178.523 -0.703 RESID 109 (E): CA 59.360 59.360 60.115 -0.755 RESID 109 (E): CB 29.480 29.480 29.401 0.079 RESID 109 (E): H 8.630 8.630 8.962 -0.332 RESID 110 (E): N 116.980 116.980 118.427 -1.447 RESID 110 (E): HA 3.980 3.980 4.110 -0.130 RESID 110 (E): C 178.710 178.710 179.041 -0.331 RESID 110 (E): CA 59.540 59.540 59.013 0.527 RESID 110 (E): CB 28.780 28.780 28.829 -0.049 RESID 110 (E): H 9.270 9.270 8.898 0.372 RESID 111 (I): N 118.810 118.810 120.609 -1.799 RESID 111 (I): HA 3.770 3.770 3.898 -0.128 RESID 111 (I): C 176.420 176.420 178.228 -1.808 RESID 111 (I): CA 64.560 64.560 64.452 0.108 RESID 111 (I): CB 38.020 38.020 38.261 -0.241 RESID 111 (I): H 7.170 7.170 7.542 -0.372 RESID 112 (I): N 118.480 118.480 120.852 -2.372 RESID 112 (I): HA 3.240 3.240 3.514 -0.274 RESID 112 (I): C 177.830 177.830 178.313 -0.483 RESID 112 (I): CA 65.330 65.330 65.750 -0.420 RESID 112 (I): CB 38.520 38.520 37.416 1.104 RESID 112 (I): H 6.530 6.530 7.482 -0.952 RESID 113 (Q): N 116.720 116.720 117.602 -0.882 RESID 113 (Q): HA 3.870 3.870 4.002 -0.132 RESID 113 (Q): C 178.040 178.040 178.508 -0.468 RESID 113 (Q): CA 58.590 58.590 58.719 -0.129 RESID 113 (Q): CB 28.450 28.450 28.007 0.443 RESID 113 (Q): H 8.210 8.210 8.558 -0.348 RESID 114 (E): N 118.710 118.710 120.180 -1.470 RESID 114 (E): HA 3.940 3.940 4.016 -0.076 RESID 114 (E): C 178.790 178.790 178.983 -0.193 RESID 114 (E): CA 59.110 59.110 59.442 -0.332 RESID 114 (E): CB 29.680 29.680 29.492 0.188 RESID 114 (E): H 7.700 7.700 7.842 -0.142 RESID 115 (V): N 118.090 118.090 118.586 -0.496 RESID 115 (V): HA 3.750 3.750 3.795 -0.045 RESID 115 (V): C 177.860 177.860 177.771 0.089 RESID 115 (V): CA 65.170 65.170 65.644 -0.474 RESID 115 (V): CB 32.590 32.590 31.915 0.675 RESID 115 (V): H 7.600 7.600 8.040 -0.440 RESID 116 (R): N 118.410 118.410 118.123 0.287 RESID 116 (R): HA 4.160 4.160 4.136 0.024 RESID 116 (R): C 177.430 177.430 178.006 -0.576 RESID 116 (R): CA 57.740 57.740 58.172 -0.432 RESID 116 (R): CB 30.720 30.720 30.605 0.115 RESID 116 (R): H 8.300 8.300 8.096 0.204 RESID 117 (E): N 118.300 118.300 117.131 1.169 RESID 117 (E): HA 4.260 4.260 4.285 -0.025 RESID 117 (E): C 177.150 177.150 178.000 -0.850 RESID 117 (E): CA 57.090 57.090 56.706 0.384 RESID 117 (E): CB 30.110 30.110 30.694 -0.584 RESID 117 (E): H 8.000 8.000 7.954 0.046 RESID 118 (G): N 109.170 109.170 108.158 1.012 RESID 118 (G): C 173.440 173.440 174.173 -0.733 RESID 118 (G): CA 45.880 45.880 44.653 1.227 RESID 118 (G): H 7.930 7.930 8.276 -0.346 N HA C CA CB H RESID 68 (A): ----- -0.215 0.637 0.767 -0.456 ----- RESID 69 (G): -0.828 ----- 0.931 0.845 ----- -0.084 RESID 70 (R): -0.501 -0.278 0.612 0.454 -0.401 -0.299 RESID 71 (Q): 1.174 -0.103 -0.097 0.029 0.271 -0.197 RESID 72 (V): 5.970 -0.225 -0.674 1.198 0.257 0.567 RESID 73 (P): ----- 0.132 0.324 -0.105 0.290 ----- RESID 74 (S): 0.904 -0.085 -0.210 0.164 0.347 0.441 RESID 75 (K): 1.887 0.232 1.116 -1.362 2.984 -0.670 RESID 76 (V): 2.643 -0.112 ----- -0.717 -0.533 0.645 RESID 77 (I): ----- -0.042 ----- -1.704 1.099 ----- RESID 78 (W): ----- 0.283 ----- -0.679 0.813 ----- RESID 79 (D): ----- 0.140 ----- -1.937 0.024 ----- RESID 80 (H): ----- 0.046 ----- -1.640 -0.133 ----- RESID 81 (L): 2.452 -0.059 -0.365 -1.574 -0.453 0.026 RESID 82 (S): 1.891 -0.153 -1.120 -1.525 -0.186 0.229 RESID 83 (T): -5.747 -0.278 -2.415 -2.552 0.860 -0.166 RESID 84 (M): 1.062 -0.214 -0.319 -0.995 0.607 -0.451 RESID 85 (Y): 0.345 -0.304 0.924 -0.190 -0.986 -0.044 RESID 86 (D): 2.521 0.345 -0.022 -1.602 1.714 0.097 RESID 87 (M): 2.756 -0.041 0.172 -1.329 0.205 -0.298 RESID 88 (Q): 0.013 0.042 -1.654 -1.975 1.559 0.232 RESID 89 (A): -0.037 0.147 -1.681 -2.201 0.748 0.200 RESID 90 (L): 4.252 0.172 -1.771 -1.529 1.274 0.517 RESID 91 (H): -0.627 -0.389 -2.548 -2.255 0.242 -0.029 RESID 92 (E): 1.840 -0.013 -1.674 -1.039 0.567 -0.179 RESID 93 (S): 1.001 -0.114 -0.448 -1.625 -0.186 0.359 RESID 94 (E): 0.650 -0.375 0.877 1.966 0.127 0.219 RESID 95 (I): -4.081 -0.246 -0.430 -0.277 -0.274 -0.557 RESID 96 (L): 1.027 -0.176 ----- -0.385 -0.544 -0.599 RESID 97 (P): ----- -0.146 -1.368 0.132 -0.640 ----- RESID 98 (F): -0.403 0.108 ----- -3.432 1.700 -1.614 RESID 99 (P): ----- -0.213 -0.481 -0.895 -0.539 ----- RESID 100 (N): 3.461 0.420 ----- -1.938 2.349 -0.082 RESID 101 (P): ----- -0.129 -1.060 0.170 -0.479 ----- RESID 102 (E): -3.713 -0.117 0.671 0.099 -0.030 -0.550 RESID 103 (R): 0.821 -0.110 0.073 0.055 1.201 0.096 RESID 104 (N): ----- -0.447 0.794 1.267 -1.511 ----- RESID 105 (F): 1.448 -0.635 -2.483 3.522 -0.592 -0.469 RESID 106 (V): -2.090 0.149 -0.524 -0.760 3.184 -1.970 RESID 107 (L): 0.463 0.084 -0.986 -0.956 -0.339 0.382 RESID 108 (P): ----- -0.244 0.319 0.544 0.273 ----- RESID 109 (E): -0.057 -0.258 -0.703 -0.755 0.079 -0.332 RESID 110 (E): -1.447 -0.130 -0.331 0.527 -0.049 0.372 RESID 111 (I): -1.799 -0.128 -1.808 0.108 -0.241 -0.372 RESID 112 (I): -2.372 -0.274 -0.483 -0.420 1.104 -0.952 RESID 113 (Q): -0.882 -0.132 -0.468 -0.129 0.443 -0.348 RESID 114 (E): -1.470 -0.076 -0.193 -0.332 0.188 -0.142 RESID 115 (V): -0.496 -0.045 0.089 -0.474 0.675 -0.440 RESID 116 (R): 0.287 0.024 -0.576 -0.432 0.115 0.204 RESID 117 (E): 1.169 -0.025 -0.850 0.384 -0.584 0.046 RESID 118 (G): 1.012 ----- -0.733 1.227 ----- -0.346 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 40 Average Difference: -0.362 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 52 Average Difference: 0.076 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 44 Average Difference: 0.480 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 52 Average Difference: 0.502 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 50 Average Difference: -0.307 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 40 Average Difference: 0.164 +/- 0.532 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.854 -0.134 RESID 67 (N): C 174.900 174.900 175.535 -0.635 RESID 67 (N): CA 53.300 53.300 53.221 0.079 RESID 67 (N): CB 39.010 39.010 39.078 -0.068 RESID 68 (A): HA 4.260 4.260 4.488 -0.228 RESID 68 (A): C 178.060 178.060 177.923 0.137 RESID 68 (A): CA 52.930 52.930 52.835 0.095 RESID 68 (A): CB 19.180 19.180 19.268 -0.088 RESID 69 (G): N 107.810 107.810 106.284 1.526 RESID 69 (G): C 174.050 174.050 173.095 0.955 RESID 69 (G): CA 45.420 45.420 44.605 0.815 RESID 69 (G): H 8.280 8.280 7.606 0.674 RESID 70 (R): N 120.290 120.290 120.760 -0.470 RESID 70 (R): HA 4.300 4.300 4.597 -0.297 RESID 70 (R): C 176.090 176.090 176.437 -0.347 RESID 70 (R): CA 55.980 55.980 55.967 0.013 RESID 70 (R): CB 30.980 30.980 29.885 1.095 RESID 70 (R): H 8.010 8.010 8.538 -0.528 RESID 71 (Q): N 121.910 121.910 118.959 2.951 RESID 71 (Q): HA 4.330 4.330 4.239 0.091 RESID 71 (Q): C 175.540 175.540 175.767 -0.227 RESID 71 (Q): CA 55.700 55.700 56.639 -0.939 RESID 71 (Q): CB 29.710 29.710 29.344 0.366 RESID 71 (Q): H 8.380 8.380 8.302 0.078 RESID 72 (V): N 122.230 122.230 114.051 8.179 RESID 72 (V): HA 4.370 4.370 4.623 -0.253 RESID 72 (V): C 174.410 174.410 174.428 -0.018 RESID 72 (V): CA 59.700 59.700 58.797 0.903 RESID 72 (V): CB 32.700 32.700 33.348 -0.648 RESID 72 (V): H 8.100 8.100 7.609 0.491 RESID 73 (P): HA 4.360 4.360 4.417 -0.057 RESID 73 (P): C 176.720 176.720 176.653 0.067 RESID 73 (P): CA 63.390 63.390 63.306 0.084 RESID 73 (P): CB 32.180 32.180 32.342 -0.162 RESID 74 (S): N 115.590 115.590 114.475 1.115 RESID 74 (S): HA 4.290 4.290 4.539 -0.249 RESID 74 (S): C 174.570 174.570 174.865 -0.295 RESID 74 (S): CA 58.800 58.800 57.808 0.992 RESID 74 (S): CB 63.850 63.850 65.032 -1.182 RESID 74 (S): H 8.280 8.280 7.668 0.612 RESID 75 (K): N 122.790 122.790 117.936 4.854 RESID 75 (K): HA 4.280 4.280 3.841 0.439 RESID 75 (K): C 176.260 176.260 177.614 -1.354 RESID 75 (K): CA 56.720 56.720 59.216 -2.496 RESID 75 (K): CB 33.270 33.270 30.466 2.804 RESID 75 (K): H 8.160 8.160 8.714 -0.554 RESID 76 (V): N 120.200 120.200 116.244 3.956 RESID 76 (V): HA 3.990 3.990 3.530 0.460 RESID 76 (V): CA 62.880 62.880 65.625 -2.745 RESID 76 (V): CB 32.610 32.610 31.439 1.171 RESID 76 (V): H 8.050 8.050 7.921 0.129 RESID 77 (I): HA 3.900 3.900 3.605 0.295 RESID 77 (I): CA 62.370 62.370 63.752 -1.382 RESID 77 (I): CB 38.290 38.290 37.458 0.833 RESID 78 (W): HA 4.600 4.600 4.280 0.320 RESID 78 (W): CA 57.380 57.380 57.628 -0.248 RESID 78 (W): CB 29.680 29.680 28.459 1.221 RESID 79 (D): HA 4.430 4.430 4.205 0.225 RESID 79 (D): CA 55.600 55.600 57.841 -2.241 RESID 79 (D): CB 40.930 40.930 40.765 0.165 RESID 80 (H): HA 4.450 4.450 4.480 -0.030 RESID 80 (H): CA 57.410 57.410 58.053 -0.643 RESID 80 (H): CB 30.100 30.100 29.232 0.868 RESID 81 (L): N 120.800 120.800 119.400 1.400 RESID 81 (L): HA 4.150 4.150 4.194 -0.044 RESID 81 (L): C 177.720 177.720 178.304 -0.584 RESID 81 (L): CA 56.450 56.450 57.691 -1.241 RESID 81 (L): CB 42.020 42.020 42.368 -0.348 RESID 81 (L): H 8.060 8.060 7.760 0.300 RESID 82 (S): N 114.200 114.200 112.846 1.354 RESID 82 (S): HA 4.280 4.280 4.457 -0.177 RESID 82 (S): C 175.270 175.270 176.472 -1.202 RESID 82 (S): CA 59.770 59.770 61.355 -1.585 RESID 82 (S): CB 63.510 63.510 63.756 -0.246 RESID 82 (S): H 8.130 8.130 8.192 -0.062 RESID 83 (T): N 114.090 114.090 119.087 -4.997 RESID 83 (T): HA 4.270 4.270 4.390 -0.120 RESID 83 (T): C 175.080 175.080 176.208 -1.128 RESID 83 (T): CA 62.800 62.800 65.009 -2.209 RESID 83 (T): CB 69.590 69.590 68.912 0.678 RESID 83 (T): H 7.850 7.850 8.000 -0.150 RESID 84 (M): N 120.600 120.600 116.607 3.993 RESID 84 (M): HA 4.250 4.250 4.541 -0.291 RESID 84 (M): C 175.990 175.990 176.430 -0.440 RESID 84 (M): CA 56.700 56.700 57.214 -0.514 RESID 84 (M): CB 33.060 33.060 33.163 -0.103 RESID 84 (M): H 7.950 7.950 8.010 -0.060 RESID 85 (Y): N 118.980 118.980 118.530 0.450 RESID 85 (Y): HA 4.460 4.460 4.625 -0.165 RESID 85 (Y): C 175.490 175.490 174.642 0.848 RESID 85 (Y): CA 58.160 58.160 58.913 -0.753 RESID 85 (Y): CB 38.980 38.980 40.666 -1.686 RESID 85 (Y): H 7.810 7.810 7.949 -0.139 RESID 86 (D): N 120.810 120.810 117.983 2.827 RESID 86 (D): HA 4.520 4.520 4.334 0.186 RESID 86 (D): C 176.580 176.580 176.286 0.294 RESID 86 (D): CA 54.480 54.480 55.771 -1.291 RESID 86 (D): CB 41.100 41.100 39.295 1.805 RESID 86 (D): H 8.060 8.060 8.427 -0.367 RESID 87 (M): N 120.410 120.410 115.472 4.938 RESID 87 (M): HA 4.290 4.290 4.297 -0.007 RESID 87 (M): C 176.840 176.840 177.550 -0.710 RESID 87 (M): CA 56.410 56.410 56.891 -0.481 RESID 87 (M): CB 32.690 32.690 32.413 0.278 RESID 87 (M): H 8.140 8.140 8.356 -0.216 RESID 88 (Q): N 119.480 119.480 119.836 -0.356 RESID 88 (Q): HA 4.150 4.150 3.978 0.172 RESID 88 (Q): C 176.180 176.180 177.895 -1.715 RESID 88 (Q): CA 56.980 56.980 59.447 -2.467 RESID 88 (Q): CB 29.020 29.020 28.027 0.993 RESID 88 (Q): H 8.190 8.190 8.152 0.038 RESID 89 (A): N 123.000 123.000 121.510 1.490 RESID 89 (A): HA 4.210 4.210 4.054 0.156 RESID 89 (A): C 177.920 177.920 179.707 -1.787 RESID 89 (A): CA 52.820 52.820 54.999 -2.179 RESID 89 (A): CB 19.040 19.040 18.003 1.037 RESID 89 (A): H 7.940 7.940 8.353 -0.413 RESID 90 (L): N 119.700 119.700 112.190 7.510 RESID 90 (L): HA 4.170 4.170 4.319 -0.149 RESID 90 (L): C 177.380 177.380 178.529 -1.149 RESID 90 (L): CA 55.710 55.710 56.425 -0.715 RESID 90 (L): CB 42.300 42.300 41.201 1.099 RESID 90 (L): H 7.840 7.840 7.892 -0.052 RESID 91 (H): N 118.220 118.220 118.048 0.172 RESID 91 (H): HA 4.550 4.550 5.116 -0.566 RESID 91 (H): C 175.270 175.270 177.296 -2.026 RESID 91 (H): CA 56.320 56.320 57.406 -1.085 RESID 91 (H): CB 30.250 30.250 30.804 -0.554 RESID 91 (H): H 8.150 8.150 7.882 0.268 RESID 92 (E): N 121.200 121.200 119.443 1.757 RESID 92 (E): HA 4.170 4.170 4.232 -0.062 RESID 92 (E): C 176.470 176.470 178.335 -1.865 RESID 92 (E): CA 57.320 57.320 58.302 -0.982 RESID 92 (E): CB 30.150 30.150 29.482 0.668 RESID 92 (E): H 8.240 8.240 8.485 -0.245 RESID 93 (S): N 115.230 115.230 114.888 0.342 RESID 93 (S): HA 4.370 4.370 4.385 -0.015 RESID 93 (S): C 174.290 174.290 175.494 -1.204 RESID 93 (S): CA 58.730 58.730 60.008 -1.278 RESID 93 (S): CB 63.940 63.940 64.069 -0.129 RESID 93 (S): H 8.120 8.120 7.971 0.149 RESID 94 (E): N 121.920 121.920 122.725 -0.805 RESID 94 (E): HA 4.250 4.250 4.528 -0.278 RESID 94 (E): C 176.000 176.000 175.679 0.321 RESID 94 (E): CA 56.800 56.800 54.851 1.949 RESID 94 (E): CB 30.450 30.450 28.179 2.271 RESID 94 (E): H 8.270 8.270 7.704 0.566 RESID 95 (I): N 120.000 120.000 122.127 -2.127 RESID 95 (I): HA 4.090 4.090 4.286 -0.196 RESID 95 (I): C 175.570 175.570 176.267 -0.697 RESID 95 (I): CA 60.900 60.900 61.109 -0.209 RESID 95 (I): CB 38.790 38.790 39.158 -0.368 RESID 95 (I): H 7.850 7.850 7.825 0.025 RESID 96 (L): N 126.350 126.350 124.095 2.255 RESID 96 (L): HA 4.470 4.470 4.300 0.170 RESID 96 (L): CA 52.610 52.610 52.236 0.374 RESID 96 (L): CB 42.210 42.210 42.400 -0.190 RESID 96 (L): H 8.050 8.050 8.485 -0.435 RESID 97 (P): HA 4.340 4.340 4.479 -0.139 RESID 97 (P): C 175.300 175.300 176.079 -0.779 RESID 97 (P): CA 63.220 63.220 62.389 0.831 RESID 97 (P): CB 31.660 31.660 31.748 -0.088 RESID 98 (F): N 117.600 117.600 120.594 -2.994 RESID 98 (F): HA 4.550 4.550 4.462 0.088 RESID 98 (F): CA 53.510 53.510 56.051 -2.541 RESID 98 (F): CB 39.120 39.120 37.848 1.272 RESID 98 (F): H 7.100 7.100 7.589 -0.489 RESID 99 (P): HA 4.180 4.180 4.441 -0.261 RESID 99 (P): C 175.650 175.650 175.969 -0.319 RESID 99 (P): CA 62.990 62.990 63.605 -0.615 RESID 99 (P): CB 31.530 31.530 32.247 -0.717 RESID 100 (N): N 119.390 119.390 117.123 2.267 RESID 100 (N): HA 4.960 4.960 4.517 0.443 RESID 100 (N): CA 50.970 50.970 52.804 -1.834 RESID 100 (N): CB 39.450 39.450 37.282 2.168 RESID 100 (N): H 8.120 8.120 8.202 -0.082 RESID 101 (P): HA 4.380 4.380 4.476 -0.096 RESID 101 (P): C 175.700 175.700 176.727 -1.027 RESID 101 (P): CA 62.880 62.880 62.832 0.048 RESID 101 (P): CB 32.060 32.060 32.438 -0.378 RESID 102 (E): N 118.390 118.390 123.044 -4.654 RESID 102 (E): HA 4.350 4.350 4.349 0.001 RESID 102 (E): C 176.670 176.670 176.264 0.406 RESID 102 (E): CA 56.740 56.740 57.041 -0.301 RESID 102 (E): CB 30.140 30.140 29.293 0.847 RESID 102 (E): H 8.080 8.080 8.624 -0.544 RESID 103 (R): N 126.310 126.310 124.013 2.297 RESID 103 (R): HA 4.470 4.470 4.611 -0.141 RESID 103 (R): C 175.430 175.430 175.796 -0.366 RESID 103 (R): CA 54.990 54.990 54.755 0.235 RESID 103 (R): CB 32.720 32.720 31.922 0.798 RESID 103 (R): H 8.740 8.740 8.434 0.306 RESID 104 (N): HA 4.600 4.600 4.975 -0.375 RESID 104 (N): C 174.960 174.960 174.239 0.721 RESID 104 (N): CA 53.930 53.930 52.398 1.532 RESID 104 (N): CB 38.700 38.700 38.744 -0.044 RESID 105 (F): N 125.700 125.700 125.765 -0.065 RESID 105 (F): HA 3.950 3.950 4.364 -0.414 RESID 105 (F): C 172.900 172.900 175.385 -2.485 RESID 105 (F): CA 60.290 60.290 58.042 2.248 RESID 105 (F): CB 38.290 38.290 39.153 -0.863 RESID 105 (F): H 8.140 8.140 8.748 -0.608 RESID 106 (V): N 123.790 123.790 126.234 -2.444 RESID 106 (V): HA 4.170 4.170 4.219 -0.049 RESID 106 (V): C 174.210 174.210 174.673 -0.463 RESID 106 (V): CA 60.190 60.190 60.634 -0.444 RESID 106 (V): CB 35.500 35.500 32.360 3.140 RESID 106 (V): H 6.160 6.160 7.743 -1.583 RESID 107 (L): N 128.500 128.500 128.812 -0.312 RESID 107 (L): HA 4.250 4.250 4.357 -0.107 RESID 107 (L): C 174.180 174.180 175.345 -1.165 RESID 107 (L): CA 51.830 51.830 53.006 -1.176 RESID 107 (L): CB 41.760 41.760 42.566 -0.806 RESID 107 (L): H 8.340 8.340 8.277 0.063 RESID 108 (P): HA 4.160 4.160 4.369 -0.209 RESID 108 (P): C 177.530 177.530 177.267 0.263 RESID 108 (P): CA 63.450 63.450 63.074 0.376 RESID 108 (P): CB 32.660 32.660 32.398 0.262 RESID 109 (E): N 125.820 125.820 126.131 -0.311 RESID 109 (E): HA 3.650 3.650 3.872 -0.222 RESID 109 (E): C 177.820 177.820 178.365 -0.545 RESID 109 (E): CA 59.360 59.360 59.902 -0.542 RESID 109 (E): CB 29.480 29.480 29.832 -0.352 RESID 109 (E): H 8.630 8.630 8.917 -0.287 RESID 110 (E): N 116.980 116.980 117.740 -0.760 RESID 110 (E): HA 3.980 3.980 4.070 -0.090 RESID 110 (E): C 178.710 178.710 178.723 -0.013 RESID 110 (E): CA 59.540 59.540 59.030 0.510 RESID 110 (E): CB 28.780 28.780 28.907 -0.127 RESID 110 (E): H 9.270 9.270 8.845 0.425 RESID 111 (I): N 118.810 118.810 120.809 -1.999 RESID 111 (I): HA 3.770 3.770 3.842 -0.072 RESID 111 (I): C 176.420 176.420 178.340 -1.920 RESID 111 (I): CA 64.560 64.560 64.540 0.020 RESID 111 (I): CB 38.020 38.020 38.074 -0.054 RESID 111 (I): H 7.170 7.170 7.479 -0.309 RESID 112 (I): N 118.480 118.480 120.456 -1.976 RESID 112 (I): HA 3.240 3.240 3.544 -0.304 RESID 112 (I): C 177.830 177.830 178.332 -0.502 RESID 112 (I): CA 65.330 65.330 65.624 -0.294 RESID 112 (I): CB 38.520 38.520 37.417 1.103 RESID 112 (I): H 6.530 6.530 7.552 -1.022 RESID 113 (Q): N 116.720 116.720 117.243 -0.523 RESID 113 (Q): HA 3.870 3.870 4.090 -0.220 RESID 113 (Q): C 178.040 178.040 178.851 -0.811 RESID 113 (Q): CA 58.590 58.590 58.152 0.438 RESID 113 (Q): CB 28.450 28.450 28.016 0.434 RESID 113 (Q): H 8.210 8.210 8.086 0.124 RESID 114 (E): N 118.710 118.710 120.885 -2.175 RESID 114 (E): HA 3.940 3.940 4.074 -0.134 RESID 114 (E): C 178.790 178.790 178.910 -0.120 RESID 114 (E): CA 59.110 59.110 59.382 -0.272 RESID 114 (E): CB 29.680 29.680 29.657 0.023 RESID 114 (E): H 7.700 7.700 8.013 -0.313 RESID 115 (V): N 118.090 118.090 118.953 -0.863 RESID 115 (V): HA 3.750 3.750 3.815 -0.065 RESID 115 (V): C 177.860 177.860 178.412 -0.552 RESID 115 (V): CA 65.170 65.170 66.357 -1.187 RESID 115 (V): CB 32.590 32.590 31.854 0.736 RESID 115 (V): H 7.600 7.600 8.139 -0.539 RESID 116 (R): N 118.410 118.410 119.609 -1.199 RESID 116 (R): HA 4.160 4.160 4.197 -0.037 RESID 116 (R): C 177.430 177.430 177.611 -0.181 RESID 116 (R): CA 57.740 57.740 58.573 -0.833 RESID 116 (R): CB 30.720 30.720 30.538 0.182 RESID 116 (R): H 8.300 8.300 7.944 0.356 RESID 117 (E): N 118.300 118.300 117.595 0.705 RESID 117 (E): HA 4.260 4.260 4.489 -0.229 RESID 117 (E): C 177.150 177.150 176.918 0.232 RESID 117 (E): CA 57.090 57.090 55.313 1.777 RESID 117 (E): CB 30.110 30.110 29.122 0.988 RESID 117 (E): H 8.000 8.000 7.847 0.153 RESID 118 (G): N 109.170 109.170 110.107 -0.937 RESID 118 (G): C 173.440 173.440 174.117 -0.677 RESID 118 (G): CA 45.880 45.880 44.873 1.007 RESID 118 (G): H 7.930 7.930 7.551 0.379 N HA C CA CB H RESID 68 (A): ----- -0.228 0.137 0.095 -0.088 ----- RESID 69 (G): 1.526 ----- 0.955 0.815 ----- 0.674 RESID 70 (R): -0.470 -0.297 -0.347 0.013 1.095 -0.528 RESID 71 (Q): 2.951 0.091 -0.227 -0.939 0.366 0.078 RESID 72 (V): 8.179 -0.253 -0.018 0.903 -0.648 0.491 RESID 73 (P): ----- -0.057 0.067 0.084 -0.162 ----- RESID 74 (S): 1.115 -0.249 -0.295 0.992 -1.182 0.612 RESID 75 (K): 4.854 0.439 -1.354 -2.496 2.804 -0.554 RESID 76 (V): 3.956 0.460 ----- -2.745 1.171 0.129 RESID 77 (I): ----- 0.295 ----- -1.382 0.833 ----- RESID 78 (W): ----- 0.320 ----- -0.248 1.221 ----- RESID 79 (D): ----- 0.225 ----- -2.241 0.165 ----- RESID 80 (H): ----- -0.030 ----- -0.643 0.868 ----- RESID 81 (L): 1.400 -0.044 -0.584 -1.241 -0.348 0.300 RESID 82 (S): 1.354 -0.177 -1.202 -1.585 -0.246 -0.062 RESID 83 (T): -4.997 -0.120 -1.128 -2.209 0.678 -0.150 RESID 84 (M): 3.993 -0.291 -0.440 -0.514 -0.103 -0.060 RESID 85 (Y): 0.450 -0.165 0.848 -0.753 -1.686 -0.139 RESID 86 (D): 2.827 0.186 0.294 -1.291 1.805 -0.367 RESID 87 (M): 4.938 -0.007 -0.710 -0.481 0.278 -0.216 RESID 88 (Q): -0.356 0.172 -1.715 -2.467 0.993 0.038 RESID 89 (A): 1.490 0.156 -1.787 -2.179 1.037 -0.413 RESID 90 (L): 7.510 -0.149 -1.149 -0.715 1.099 -0.052 RESID 91 (H): 0.172 -0.566 -2.026 -1.085 -0.554 0.268 RESID 92 (E): 1.757 -0.062 -1.865 -0.982 0.668 -0.245 RESID 93 (S): 0.342 -0.015 -1.204 -1.278 -0.129 0.149 RESID 94 (E): -0.805 -0.278 0.321 1.949 2.271 0.566 RESID 95 (I): -2.127 -0.196 -0.697 -0.209 -0.368 0.025 RESID 96 (L): 2.255 0.170 ----- 0.374 -0.190 -0.435 RESID 97 (P): ----- -0.139 -0.779 0.831 -0.088 ----- RESID 98 (F): -2.994 0.088 ----- -2.541 1.272 -0.489 RESID 99 (P): ----- -0.261 -0.319 -0.615 -0.717 ----- RESID 100 (N): 2.267 0.443 ----- -1.834 2.168 -0.082 RESID 101 (P): ----- -0.096 -1.027 0.048 -0.378 ----- RESID 102 (E): -4.654 0.001 0.406 -0.301 0.847 -0.544 RESID 103 (R): 2.297 -0.141 -0.366 0.235 0.798 0.306 RESID 104 (N): ----- -0.375 0.721 1.532 -0.044 ----- RESID 105 (F): -0.065 -0.414 -2.485 2.248 -0.863 -0.608 RESID 106 (V): -2.444 -0.049 -0.463 -0.444 3.140 -1.583 RESID 107 (L): -0.312 -0.107 -1.165 -1.176 -0.806 0.063 RESID 108 (P): ----- -0.209 0.263 0.376 0.262 ----- RESID 109 (E): -0.311 -0.222 -0.545 -0.542 -0.352 -0.287 RESID 110 (E): -0.760 -0.090 -0.013 0.510 -0.127 0.425 RESID 111 (I): -1.999 -0.072 -1.920 0.020 -0.054 -0.309 RESID 112 (I): -1.976 -0.304 -0.502 -0.294 1.103 -1.022 RESID 113 (Q): -0.523 -0.220 -0.811 0.438 0.434 0.124 RESID 114 (E): -2.175 -0.134 -0.120 -0.272 0.023 -0.313 RESID 115 (V): -0.863 -0.065 -0.552 -1.187 0.736 -0.539 RESID 116 (R): -1.199 -0.037 -0.181 -0.833 0.182 0.356 RESID 117 (E): 0.705 -0.229 0.232 1.777 0.988 0.153 RESID 118 (G): -0.937 ----- -0.677 1.007 ----- 0.379 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 40 Average Difference: -0.659 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 52 Average Difference: 0.070 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 44 Average Difference: 0.570 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 52 Average Difference: 0.450 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 50 Average Difference: -0.402 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 40 Average Difference: 0.097 +/- 0.455 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 67 (N): HA 4.720 4.720 4.897 -0.177 RESID 67 (N): C 174.900 174.900 174.210 0.690 RESID 67 (N): CA 53.300 53.300 52.594 0.706 RESID 67 (N): CB 39.010 39.010 40.411 -1.401 RESID 68 (A): HA 4.260 4.260 4.388 -0.128 RESID 68 (A): C 178.060 178.060 177.317 0.743 RESID 68 (A): CA 52.930 52.930 52.111 0.819 RESID 68 (A): CB 19.180 19.180 19.383 -0.202 RESID 69 (G): N 107.810 107.810 107.213 0.597 RESID 69 (G): C 174.050 174.050 173.319 0.731 RESID 69 (G): CA 45.420 45.420 44.852 0.568 RESID 69 (G): H 8.280 8.280 7.477 0.803 RESID 70 (R): N 120.290 120.290 118.902 1.388 RESID 70 (R): HA 4.300 4.300 4.536 -0.236 RESID 70 (R): C 176.090 176.090 176.232 -0.142 RESID 70 (R): CA 55.980 55.980 56.105 -0.125 RESID 70 (R): CB 30.980 30.980 31.000 -0.020 RESID 70 (R): H 8.010 8.010 8.385 -0.375 RESID 71 (Q): N 121.910 121.910 118.502 3.408 RESID 71 (Q): HA 4.330 4.330 4.630 -0.300 RESID 71 (Q): C 175.540 175.540 175.016 0.524 RESID 71 (Q): CA 55.700 55.700 54.435 1.265 RESID 71 (Q): CB 29.710 29.710 30.608 -0.898 RESID 71 (Q): H 8.380 8.380 7.668 0.712 RESID 72 (V): N 122.230 122.230 118.046 4.184 RESID 72 (V): HA 4.370 4.370 4.282 0.088 RESID 72 (V): C 174.410 174.410 175.470 -1.060 RESID 72 (V): CA 59.700 59.700 60.258 -0.558 RESID 72 (V): CB 32.700 32.700 31.451 1.249 RESID 72 (V): H 8.100 8.100 8.386 -0.286 RESID 73 (P): HA 4.360 4.360 4.230 0.130 RESID 73 (P): C 176.720 176.720 177.309 -0.589 RESID 73 (P): CA 63.390 63.390 64.303 -0.913 RESID 73 (P): CB 32.180 32.180 31.539 0.641 RESID 74 (S): N 115.590 115.590 117.174 -1.584 RESID 74 (S): HA 4.290 4.290 4.367 -0.077 RESID 74 (S): C 174.570 174.570 175.025 -0.455 RESID 74 (S): CA 58.800 58.800 61.429 -2.629 RESID 74 (S): CB 63.850 63.850 62.949 0.901 RESID 74 (S): H 8.280 8.280 8.480 -0.200 RESID 75 (K): N 122.790 122.790 121.091 1.699 RESID 75 (K): HA 4.280 4.280 4.274 0.006 RESID 75 (K): C 176.260 176.260 175.580 0.680 RESID 75 (K): CA 56.720 56.720 56.153 0.567 RESID 75 (K): CB 33.270 33.270 31.480 1.790 RESID 75 (K): H 8.160 8.160 7.566 0.594 RESID 76 (V): N 120.200 120.200 121.020 -0.820 RESID 76 (V): HA 3.990 3.990 3.908 0.082 RESID 76 (V): CA 62.880 62.880 64.012 -1.132 RESID 76 (V): CB 32.610 32.610 33.056 -0.446 RESID 76 (V): H 8.050 8.050 7.701 0.349 RESID 77 (I): HA 3.900 3.900 4.026 -0.126 RESID 77 (I): CA 62.370 62.370 63.662 -1.292 RESID 77 (I): CB 38.290 38.290 38.182 0.108 RESID 78 (W): HA 4.600 4.600 4.313 0.287 RESID 78 (W): CA 57.380 57.380 58.045 -0.665 RESID 78 (W): CB 29.680 29.680 28.378 1.302 RESID 79 (D): HA 4.430 4.430 4.266 0.164 RESID 79 (D): CA 55.600 55.600 57.495 -1.895 RESID 79 (D): CB 40.930 40.930 40.306 0.624 RESID 80 (H): HA 4.450 4.450 4.452 -0.002 RESID 80 (H): CA 57.410 57.410 58.663 -1.253 RESID 80 (H): CB 30.100 30.100 29.684 0.416 RESID 81 (L): N 120.800 120.800 120.316 0.484 RESID 81 (L): HA 4.150 4.150 4.197 -0.047 RESID 81 (L): C 177.720 177.720 178.774 -1.054 RESID 81 (L): CA 56.450 56.450 57.919 -1.469 RESID 81 (L): CB 42.020 42.020 41.949 0.071 RESID 81 (L): H 8.060 8.060 8.054 0.006 RESID 82 (S): N 114.200 114.200 113.330 0.870 RESID 82 (S): HA 4.280 4.280 4.361 -0.081 RESID 82 (S): C 175.270 175.270 176.820 -1.550 RESID 82 (S): CA 59.770 59.770 61.515 -1.745 RESID 82 (S): CB 63.510 63.510 63.086 0.424 RESID 82 (S): H 8.130 8.130 7.989 0.141 RESID 83 (T): N 114.090 114.090 118.556 -4.466 RESID 83 (T): HA 4.270 4.270 4.121 0.149 RESID 83 (T): C 175.080 175.080 177.340 -2.260 RESID 83 (T): CA 62.800 62.800 66.065 -3.265 RESID 83 (T): CB 69.590 69.590 68.774 0.816 RESID 83 (T): H 7.850 7.850 8.059 -0.209 RESID 84 (M): N 120.600 120.600 121.971 -1.371 RESID 84 (M): HA 4.250 4.250 4.241 0.009 RESID 84 (M): C 175.990 175.990 176.716 -0.726 RESID 84 (M): CA 56.700 56.700 58.461 -1.761 RESID 84 (M): CB 33.060 33.060 33.085 -0.025 RESID 84 (M): H 7.950 7.950 8.174 -0.224 RESID 85 (Y): N 118.980 118.980 116.698 2.282 RESID 85 (Y): HA 4.460 4.460 4.663 -0.203 RESID 85 (Y): C 175.490 175.490 174.291 1.199 RESID 85 (Y): CA 58.160 58.160 57.605 0.555 RESID 85 (Y): CB 38.980 38.980 39.370 -0.390 RESID 85 (Y): H 7.810 7.810 7.654 0.156 RESID 86 (D): N 120.810 120.810 119.245 1.565 RESID 86 (D): HA 4.520 4.520 4.320 0.200 RESID 86 (D): C 176.580 176.580 176.499 0.081 RESID 86 (D): CA 54.480 54.480 55.633 -1.153 RESID 86 (D): CB 41.100 41.100 39.490 1.610 RESID 86 (D): H 8.060 8.060 7.795 0.265 RESID 87 (M): N 120.410 120.410 115.853 4.557 RESID 87 (M): HA 4.290 4.290 4.155 0.135 RESID 87 (M): C 176.840 176.840 177.595 -0.755 RESID 87 (M): CA 56.410 56.410 57.452 -1.042 RESID 87 (M): CB 32.690 32.690 32.166 0.524 RESID 87 (M): H 8.140 8.140 8.568 -0.428 RESID 88 (Q): N 119.480 119.480 119.688 -0.208 RESID 88 (Q): HA 4.150 4.150 4.001 0.149 RESID 88 (Q): C 176.180 176.180 178.186 -2.006 RESID 88 (Q): CA 56.980 56.980 59.382 -2.402 RESID 88 (Q): CB 29.020 29.020 27.436 1.583 RESID 88 (Q): H 8.190 8.190 8.244 -0.054 RESID 89 (A): N 123.000 123.000 121.535 1.465 RESID 89 (A): HA 4.210 4.210 4.216 -0.006 RESID 89 (A): C 177.920 177.920 179.777 -1.857 RESID 89 (A): CA 52.820 52.820 54.937 -2.117 RESID 89 (A): CB 19.040 19.040 18.224 0.816 RESID 89 (A): H 7.940 7.940 8.035 -0.095 RESID 90 (L): N 119.700 119.700 117.058 2.642 RESID 90 (L): HA 4.170 4.170 3.872 0.298 RESID 90 (L): C 177.380 177.380 179.118 -1.738 RESID 90 (L): CA 55.710 55.710 58.083 -2.373 RESID 90 (L): CB 42.300 42.300 41.371 0.929 RESID 90 (L): H 7.840 7.840 8.053 -0.213 RESID 91 (H): N 118.220 118.220 117.315 0.905 RESID 91 (H): HA 4.550 4.550 4.940 -0.390 RESID 91 (H): C 175.270 175.270 177.561 -2.291 RESID 91 (H): CA 56.320 56.320 57.414 -1.094 RESID 91 (H): CB 30.250 30.250 29.860 0.390 RESID 91 (H): H 8.150 8.150 8.419 -0.269 RESID 92 (E): N 121.200 121.200 119.653 1.547 RESID 92 (E): HA 4.170 4.170 4.145 0.025 RESID 92 (E): C 176.470 176.470 178.060 -1.590 RESID 92 (E): CA 57.320 57.320 58.667 -1.347 RESID 92 (E): CB 30.150 30.150 29.758 0.392 RESID 92 (E): H 8.240 8.240 8.308 -0.068 RESID 93 (S): N 115.230 115.230 114.365 0.865 RESID 93 (S): HA 4.370 4.370 4.372 -0.002 RESID 93 (S): C 174.290 174.290 175.366 -1.076 RESID 93 (S): CA 58.730 58.730 60.631 -1.901 RESID 93 (S): CB 63.940 63.940 64.088 -0.148 RESID 93 (S): H 8.120 8.120 7.835 0.285 RESID 94 (E): N 121.920 121.920 121.136 0.784 RESID 94 (E): HA 4.250 4.250 4.689 -0.439 RESID 94 (E): C 176.000 176.000 174.799 1.201 RESID 94 (E): CA 56.800 56.800 54.694 2.106 RESID 94 (E): CB 30.450 30.450 29.772 0.678 RESID 94 (E): H 8.270 8.270 8.129 0.141 RESID 95 (I): N 120.000 120.000 122.064 -2.064 RESID 95 (I): HA 4.090 4.090 4.274 -0.184 RESID 95 (I): C 175.570 175.570 175.958 -0.388 RESID 95 (I): CA 60.900 60.900 60.833 0.067 RESID 95 (I): CB 38.790 38.790 39.353 -0.563 RESID 95 (I): H 7.850 7.850 8.130 -0.280 RESID 96 (L): N 126.350 126.350 125.057 1.293 RESID 96 (L): HA 4.470 4.470 4.791 -0.321 RESID 96 (L): CA 52.610 52.610 51.748 0.862 RESID 96 (L): CB 42.210 42.210 42.985 -0.775 RESID 96 (L): H 8.050 8.050 8.091 -0.041 RESID 97 (P): HA 4.340 4.340 4.393 -0.053 RESID 97 (P): C 175.300 175.300 176.652 -1.352 RESID 97 (P): CA 63.220 63.220 63.184 0.036 RESID 97 (P): CB 31.660 31.660 32.277 -0.617 RESID 98 (F): N 117.600 117.600 117.576 0.024 RESID 98 (F): HA 4.550 4.550 4.426 0.124 RESID 98 (F): CA 53.510 53.510 56.847 -3.337 RESID 98 (F): CB 39.120 39.120 37.163 1.957 RESID 98 (F): H 7.100 7.100 8.768 -1.668 RESID 99 (P): HA 4.180 4.180 4.391 -0.211 RESID 99 (P): C 175.650 175.650 176.203 -0.553 RESID 99 (P): CA 62.990 62.990 64.013 -1.023 RESID 99 (P): CB 31.530 31.530 32.184 -0.654 RESID 100 (N): N 119.390 119.390 117.403 1.987 RESID 100 (N): HA 4.960 4.960 4.498 0.462 RESID 100 (N): CA 50.970 50.970 52.802 -1.832 RESID 100 (N): CB 39.450 39.450 37.641 1.810 RESID 100 (N): H 8.120 8.120 8.185 -0.065 RESID 101 (P): HA 4.380 4.380 4.574 -0.194 RESID 101 (P): C 175.700 175.700 176.636 -0.936 RESID 101 (P): CA 62.880 62.880 62.538 0.342 RESID 101 (P): CB 32.060 32.060 32.756 -0.696 RESID 102 (E): N 118.390 118.390 121.821 -3.431 RESID 102 (E): HA 4.350 4.350 4.334 0.016 RESID 102 (E): C 176.670 176.670 176.000 0.670 RESID 102 (E): CA 56.740 56.740 56.867 -0.126 RESID 102 (E): CB 30.140 30.140 29.951 0.189 RESID 102 (E): H 8.080 8.080 8.523 -0.443 RESID 103 (R): N 126.310 126.310 123.641 2.669 RESID 103 (R): HA 4.470 4.470 4.629 -0.159 RESID 103 (R): C 175.430 175.430 175.735 -0.305 RESID 103 (R): CA 54.990 54.990 54.443 0.547 RESID 103 (R): CB 32.720 32.720 31.894 0.826 RESID 103 (R): H 8.740 8.740 8.571 0.169 RESID 104 (N): HA 4.600 4.600 4.909 -0.309 RESID 104 (N): C 174.960 174.960 175.345 -0.385 RESID 104 (N): CA 53.930 53.930 52.913 1.017 RESID 104 (N): CB 38.700 38.700 39.184 -0.484 RESID 105 (F): N 125.700 125.700 126.189 -0.489 RESID 105 (F): HA 3.950 3.950 4.230 -0.280 RESID 105 (F): C 172.900 172.900 175.651 -2.751 RESID 105 (F): CA 60.290 60.290 59.408 0.882 RESID 105 (F): CB 38.290 38.290 39.440 -1.150 RESID 105 (F): H 8.140 8.140 8.831 -0.691 RESID 106 (V): N 123.790 123.790 119.161 4.629 RESID 106 (V): HA 4.170 4.170 3.889 0.281 RESID 106 (V): C 174.210 174.210 174.701 -0.491 RESID 106 (V): CA 60.190 60.190 62.312 -2.122 RESID 106 (V): CB 35.500 35.500 30.997 4.503 RESID 106 (V): H 6.160 6.160 8.057 -1.897 RESID 107 (L): N 128.500 128.500 128.709 -0.209 RESID 107 (L): HA 4.250 4.250 4.523 -0.273 RESID 107 (L): C 174.180 174.180 175.360 -1.180 RESID 107 (L): CA 51.830 51.830 53.017 -1.187 RESID 107 (L): CB 41.760 41.760 42.907 -1.147 RESID 107 (L): H 8.340 8.340 8.338 0.002 RESID 108 (P): HA 4.160 4.160 4.394 -0.234 RESID 108 (P): C 177.530 177.530 177.388 0.142 RESID 108 (P): CA 63.450 63.450 63.071 0.379 RESID 108 (P): CB 32.660 32.660 32.474 0.186 RESID 109 (E): N 125.820 125.820 124.810 1.010 RESID 109 (E): HA 3.650 3.650 3.924 -0.274 RESID 109 (E): C 177.820 177.820 178.485 -0.665 RESID 109 (E): CA 59.360 59.360 59.723 -0.363 RESID 109 (E): CB 29.480 29.480 29.601 -0.121 RESID 109 (E): H 8.630 8.630 8.913 -0.283 RESID 110 (E): N 116.980 116.980 119.508 -2.528 RESID 110 (E): HA 3.980 3.980 4.103 -0.123 RESID 110 (E): C 178.710 178.710 178.495 0.215 RESID 110 (E): CA 59.540 59.540 59.015 0.525 RESID 110 (E): CB 28.780 28.780 28.496 0.284 RESID 110 (E): H 9.270 9.270 8.891 0.379 RESID 111 (I): N 118.810 118.810 120.582 -1.772 RESID 111 (I): HA 3.770 3.770 3.785 -0.015 RESID 111 (I): C 176.420 176.420 178.058 -1.638 RESID 111 (I): CA 64.560 64.560 64.852 -0.292 RESID 111 (I): CB 38.020 38.020 38.099 -0.079 RESID 111 (I): H 7.170 7.170 7.419 -0.249 RESID 112 (I): N 118.480 118.480 120.043 -1.563 RESID 112 (I): HA 3.240 3.240 3.539 -0.299 RESID 112 (I): C 177.830 177.830 178.360 -0.530 RESID 112 (I): CA 65.330 65.330 65.722 -0.392 RESID 112 (I): CB 38.520 38.520 37.515 1.005 RESID 112 (I): H 6.530 6.530 7.415 -0.885 RESID 113 (Q): N 116.720 116.720 117.840 -1.120 RESID 113 (Q): HA 3.870 3.870 4.003 -0.133 RESID 113 (Q): C 178.040 178.040 178.233 -0.193 RESID 113 (Q): CA 58.590 58.590 59.096 -0.506 RESID 113 (Q): CB 28.450 28.450 28.538 -0.088 RESID 113 (Q): H 8.210 8.210 8.551 -0.341 RESID 114 (E): N 118.710 118.710 119.766 -1.056 RESID 114 (E): HA 3.940 3.940 4.052 -0.112 RESID 114 (E): C 178.790 178.790 178.466 0.324 RESID 114 (E): CA 59.110 59.110 59.233 -0.123 RESID 114 (E): CB 29.680 29.680 29.671 0.010 RESID 114 (E): H 7.700 7.700 7.810 -0.110 RESID 115 (V): N 118.090 118.090 117.544 0.546 RESID 115 (V): HA 3.750 3.750 3.792 -0.042 RESID 115 (V): C 177.860 177.860 177.684 0.176 RESID 115 (V): CA 65.170 65.170 66.010 -0.840 RESID 115 (V): CB 32.590 32.590 31.996 0.594 RESID 115 (V): H 7.600 7.600 7.729 -0.129 RESID 116 (R): N 118.410 118.410 118.923 -0.513 RESID 116 (R): HA 4.160 4.160 4.191 -0.031 RESID 116 (R): C 177.430 177.430 179.087 -1.657 RESID 116 (R): CA 57.740 57.740 59.639 -1.899 RESID 116 (R): CB 30.720 30.720 30.495 0.225 RESID 116 (R): H 8.300 8.300 8.167 0.133 RESID 117 (E): N 118.300 118.300 118.507 -0.207 RESID 117 (E): HA 4.260 4.260 4.214 0.046 RESID 117 (E): C 177.150 177.150 178.062 -0.912 RESID 117 (E): CA 57.090 57.090 58.047 -0.957 RESID 117 (E): CB 30.110 30.110 29.282 0.828 RESID 117 (E): H 8.000 8.000 7.680 0.320 RESID 118 (G): N 109.170 109.170 108.065 1.105 RESID 118 (G): C 173.440 173.440 173.815 -0.375 RESID 118 (G): CA 45.880 45.880 44.239 1.641 RESID 118 (G): H 7.930 7.930 8.218 -0.288 N HA C CA CB H RESID 68 (A): ----- -0.128 0.743 0.819 -0.202 ----- RESID 69 (G): 0.597 ----- 0.731 0.568 ----- 0.803 RESID 70 (R): 1.388 -0.236 -0.142 -0.125 -0.020 -0.375 RESID 71 (Q): 3.408 -0.300 0.524 1.265 -0.898 0.712 RESID 72 (V): 4.184 0.088 -1.060 -0.558 1.249 -0.286 RESID 73 (P): ----- 0.130 -0.589 -0.913 0.641 ----- RESID 74 (S): -1.584 -0.077 -0.455 -2.629 0.901 -0.200 RESID 75 (K): 1.699 0.006 0.680 0.567 1.790 0.594 RESID 76 (V): -0.820 0.082 ----- -1.132 -0.446 0.349 RESID 77 (I): ----- -0.126 ----- -1.292 0.108 ----- RESID 78 (W): ----- 0.287 ----- -0.665 1.302 ----- RESID 79 (D): ----- 0.164 ----- -1.895 0.624 ----- RESID 80 (H): ----- -0.002 ----- -1.253 0.416 ----- RESID 81 (L): 0.484 -0.047 -1.054 -1.469 0.071 0.006 RESID 82 (S): 0.870 -0.081 -1.550 -1.745 0.424 0.141 RESID 83 (T): -4.466 0.149 -2.260 -3.265 0.816 -0.209 RESID 84 (M): -1.371 0.009 -0.726 -1.761 -0.025 -0.224 RESID 85 (Y): 2.282 -0.203 1.199 0.555 -0.390 0.156 RESID 86 (D): 1.565 0.200 0.081 -1.153 1.610 0.265 RESID 87 (M): 4.557 0.135 -0.755 -1.042 0.524 -0.428 RESID 88 (Q): -0.208 0.149 -2.006 -2.402 1.583 -0.054 RESID 89 (A): 1.465 -0.006 -1.857 -2.117 0.816 -0.095 RESID 90 (L): 2.642 0.298 -1.738 -2.373 0.929 -0.213 RESID 91 (H): 0.905 -0.390 -2.291 -1.094 0.390 -0.269 RESID 92 (E): 1.547 0.025 -1.590 -1.347 0.392 -0.068 RESID 93 (S): 0.865 -0.002 -1.076 -1.901 -0.148 0.285 RESID 94 (E): 0.784 -0.439 1.201 2.106 0.678 0.141 RESID 95 (I): -2.064 -0.184 -0.388 0.067 -0.563 -0.280 RESID 96 (L): 1.293 -0.321 ----- 0.862 -0.775 -0.041 RESID 97 (P): ----- -0.053 -1.352 0.036 -0.617 ----- RESID 98 (F): 0.024 0.124 ----- -3.337 1.957 -1.668 RESID 99 (P): ----- -0.211 -0.553 -1.023 -0.654 ----- RESID 100 (N): 1.987 0.462 ----- -1.832 1.810 -0.065 RESID 101 (P): ----- -0.194 -0.936 0.342 -0.696 ----- RESID 102 (E): -3.431 0.016 0.670 -0.126 0.189 -0.443 RESID 103 (R): 2.669 -0.159 -0.305 0.547 0.826 0.169 RESID 104 (N): ----- -0.309 -0.385 1.017 -0.484 ----- RESID 105 (F): -0.489 -0.280 -2.751 0.882 -1.150 -0.691 RESID 106 (V): 4.629 0.281 -0.491 -2.122 4.503 -1.897 RESID 107 (L): -0.209 -0.273 -1.180 -1.187 -1.147 0.002 RESID 108 (P): ----- -0.234 0.142 0.379 0.186 ----- RESID 109 (E): 1.010 -0.274 -0.665 -0.363 -0.121 -0.283 RESID 110 (E): -2.528 -0.123 0.215 0.525 0.284 0.379 RESID 111 (I): -1.772 -0.015 -1.638 -0.292 -0.079 -0.249 RESID 112 (I): -1.563 -0.299 -0.530 -0.392 1.005 -0.885 RESID 113 (Q): -1.120 -0.133 -0.193 -0.506 -0.088 -0.341 RESID 114 (E): -1.056 -0.112 0.324 -0.123 0.010 -0.110 RESID 115 (V): 0.546 -0.042 0.176 -0.840 0.594 -0.129 RESID 116 (R): -0.513 -0.031 -1.657 -1.899 0.225 0.133 RESID 117 (E): -0.207 0.046 -0.912 -0.957 0.828 0.320 RESID 118 (G): 1.105 ----- -0.375 1.641 ----- -0.288 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 40 Average Difference: -0.478 +/- 2.032 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 52 Average Difference: 0.059 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 44 Average Difference: 0.593 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 52 Average Difference: 0.659 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 50 Average Difference: -0.356 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 40 Average Difference: 0.133 +/- 0.516 ppm