For BMRB entry 18000: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 125.384 -6.054 RESID 201 (R): HA 3.560 3.560 4.518 -0.958 RESID 201 (R): C 176.850 176.850 174.260 2.590 RESID 201 (R): CA 55.340 55.340 56.316 -0.976 RESID 201 (R): CB 27.020 27.020 31.990 -4.970 RESID 201 (R): H 8.370 8.370 8.237 0.133 RESID 202 (K): N 118.540 118.540 126.826 -8.286 RESID 202 (K): HA 4.010 4.010 4.303 -0.293 RESID 202 (K): C 176.090 176.090 175.748 0.342 RESID 202 (K): CA 56.960 56.960 55.406 1.554 RESID 202 (K): CB 30.590 30.590 32.770 -2.180 RESID 202 (K): H 7.940 7.940 7.858 0.082 RESID 203 (S): N 113.880 113.880 123.203 -9.323 RESID 203 (S): HA 4.320 4.320 4.618 -0.298 RESID 203 (S): C 172.900 172.900 172.621 0.279 RESID 203 (S): CA 57.870 57.870 56.139 1.731 RESID 203 (S): CB 61.700 61.700 62.416 -0.716 RESID 203 (S): H 7.700 7.700 8.294 -0.594 RESID 204 (R): HA 4.240 4.240 4.360 -0.120 RESID 204 (R): C 174.810 174.810 174.407 0.403 RESID 204 (R): CA 54.270 54.270 55.941 -1.671 RESID 204 (R): CB 28.700 28.700 31.024 -2.324 RESID 205 (G): N 125.950 125.950 110.408 15.542 RESID 205 (G): HA 4.400 4.400 4.529 -0.129 RESID 205 (G): C 171.910 171.910 173.824 -1.914 RESID 205 (G): CA 43.570 43.570 44.407 -0.837 RESID 205 (G): CB 28.340 28.340 30.179 -1.839 RESID 205 (G): H 7.930 7.930 8.404 -0.474 RESID 206 (N): N 118.380 118.380 124.384 -6.004 RESID 206 (N): HA 4.760 4.760 4.833 -0.073 RESID 206 (N): C 173.810 173.810 176.906 -3.096 RESID 206 (N): CA 51.430 51.430 53.490 -2.060 RESID 206 (N): CB 37.090 37.090 38.614 -1.524 RESID 206 (N): H 8.330 8.330 8.936 -0.606 RESID 207 (T): N 119.850 119.850 121.396 -1.546 RESID 207 (T): HA 4.270 4.270 4.105 0.165 RESID 207 (T): C 172.560 172.560 176.396 -3.836 RESID 207 (T): CA 60.420 60.420 65.606 -5.186 RESID 207 (T): CB 67.750 67.750 68.085 -0.335 RESID 207 (T): H 7.830 7.830 7.867 -0.037 RESID 208 (D): N 121.180 121.180 117.959 3.221 RESID 208 (D): HA 4.550 4.550 4.585 -0.035 RESID 208 (D): C 174.170 174.170 176.771 -2.601 RESID 208 (D): CA 52.670 52.670 58.615 -5.945 RESID 208 (D): CB 39.120 39.120 37.891 1.229 RESID 208 (D): H 8.350 8.350 8.890 -0.540 RESID 209 (N): HA 4.600 4.600 4.431 0.169 RESID 209 (N): C 173.670 173.670 177.506 -3.836 RESID 209 (N): CA 52.110 52.110 56.201 -4.091 RESID 209 (N): CB 36.730 36.730 37.902 -1.172 RESID 210 (K): N 120.380 120.380 116.906 3.474 RESID 210 (K): HA 4.270 4.270 4.012 0.258 RESID 210 (K): C 174.910 174.910 179.016 -4.106 RESID 210 (K): CA 54.900 54.900 60.234 -5.334 RESID 210 (K): CB 30.670 30.670 32.021 -1.351 RESID 210 (K): H 8.210 8.210 8.338 -0.128 RESID 211 (E): N 120.740 120.740 120.311 0.429 RESID 211 (E): HA 4.070 4.070 4.019 0.052 RESID 211 (E): C 174.810 174.810 179.464 -4.654 RESID 211 (E): CA 55.940 55.940 59.786 -3.846 RESID 211 (E): CB 27.700 27.700 29.224 -1.524 RESID 211 (E): H 8.380 8.380 8.506 -0.126 RESID 212 (Y): N 119.430 119.430 118.811 0.619 RESID 212 (Y): HA 4.380 4.380 4.226 0.154 RESID 212 (Y): C 174.830 174.830 178.528 -3.698 RESID 212 (Y): CA 57.420 57.420 60.960 -3.540 RESID 212 (Y): CB 36.530 36.530 38.086 -1.556 RESID 212 (Y): H 7.940 7.940 8.627 -0.687 RESID 213 (A): N 121.810 121.810 120.366 1.444 RESID 213 (A): HA 4.260 4.260 4.022 0.238 RESID 213 (A): C 176.630 176.630 179.607 -2.977 RESID 213 (A): CA 51.990 51.990 55.299 -3.309 RESID 213 (A): CB 16.450 16.450 18.788 -2.338 RESID 213 (A): H 7.920 7.920 8.266 -0.346 RESID 214 (V): N 121.430 121.430 119.185 2.245 RESID 214 (V): HA 3.470 3.470 3.568 -0.098 RESID 214 (V): C 174.980 174.980 177.657 -2.677 RESID 214 (V): CA 64.190 64.190 66.459 -2.269 RESID 214 (V): CB 29.820 29.820 31.275 -1.455 RESID 214 (V): H 8.680 8.680 8.408 0.272 RESID 215 (N): N 117.460 117.460 118.326 -0.866 RESID 215 (N): HA 4.300 4.300 4.463 -0.163 RESID 215 (N): C 176.320 176.320 177.033 -0.713 RESID 215 (N): CA 54.190 54.190 55.812 -1.622 RESID 215 (N): CB 35.360 35.360 37.753 -2.393 RESID 215 (N): H 8.190 8.190 8.309 -0.119 RESID 216 (E): N 119.430 119.430 117.388 2.042 RESID 216 (E): HA 4.000 4.000 4.177 -0.177 RESID 216 (E): C 177.240 177.240 178.930 -1.690 RESID 216 (E): CA 57.180 57.180 58.723 -1.543 RESID 216 (E): CB 28.400 28.400 29.276 -0.876 RESID 216 (E): H 7.730 7.730 8.079 -0.349 RESID 217 (V): N 120.690 120.690 119.272 1.418 RESID 217 (V): HA 3.530 3.530 3.900 -0.370 RESID 217 (V): C 174.990 174.990 178.371 -3.381 RESID 217 (V): CA 64.310 64.310 64.949 -0.639 RESID 217 (V): CB 29.640 29.640 31.167 -1.527 RESID 217 (V): H 7.820 7.820 7.986 -0.166 RESID 218 (V): N 117.010 117.010 115.028 1.982 RESID 218 (V): HA 3.500 3.500 3.844 -0.344 RESID 218 (V): C 175.200 175.200 176.605 -1.405 RESID 218 (V): CA 64.960 64.960 65.244 -0.284 RESID 218 (V): CB 29.710 29.710 31.736 -2.026 RESID 218 (V): H 8.260 8.260 7.895 0.365 RESID 219 (A): N 120.360 120.360 117.779 2.581 RESID 219 (A): HA 3.930 3.930 4.378 -0.448 RESID 219 (A): C 178.310 178.310 177.469 0.841 RESID 219 (A): CA 53.040 53.040 51.044 1.996 RESID 219 (A): CB 16.280 16.280 19.016 -2.736 RESID 219 (A): H 7.490 7.490 7.337 0.153 RESID 220 (G): N 124.250 124.250 108.971 15.279 RESID 220 (G): HA 4.250 4.250 4.455 -0.205 RESID 220 (G): C 172.880 172.880 174.772 -1.892 RESID 220 (G): CA 44.130 44.130 43.718 0.412 RESID 220 (G): CB 29.290 29.290 29.180 0.110 RESID 220 (G): H 7.640 7.640 7.628 0.012 RESID 221 (I): N 119.940 119.940 125.814 -5.874 RESID 221 (I): HA 3.290 3.290 4.303 -1.013 RESID 221 (I): C 175.100 175.100 174.462 0.638 RESID 221 (I): CA 64.070 64.070 60.410 3.659 RESID 221 (I): CB 35.260 35.260 38.083 -2.823 RESID 221 (I): H 8.130 8.130 8.146 -0.016 RESID 222 (K): HA 3.430 3.430 4.332 -0.902 RESID 222 (K): C 175.280 175.280 175.536 -0.256 RESID 222 (K): CA 59.270 59.270 56.671 2.599 RESID 222 (K): CB 30.670 30.670 31.942 -1.272 RESID 223 (E): N 116.150 116.150 122.736 -6.586 RESID 223 (E): HA 4.150 4.150 4.241 -0.091 RESID 223 (E): C 177.330 177.330 176.318 1.012 RESID 223 (E): CA 57.180 57.180 56.745 0.435 RESID 223 (E): CB 27.670 27.670 30.475 -2.805 RESID 223 (E): H 7.830 7.830 8.589 -0.759 RESID 224 (Y): N 119.760 119.760 119.588 0.172 RESID 224 (Y): HA 4.480 4.480 4.673 -0.193 RESID 224 (Y): C 175.680 175.680 173.955 1.725 RESID 224 (Y): CA 57.520 57.520 57.788 -0.268 RESID 224 (Y): CB 36.940 36.940 40.893 -3.953 RESID 224 (Y): H 8.630 8.630 7.961 0.669 RESID 225 (F): N 120.090 120.090 124.512 -4.422 RESID 225 (F): HA 3.410 3.410 4.592 -1.182 RESID 225 (F): C 173.930 173.930 174.655 -0.725 RESID 225 (F): CA 61.600 61.600 58.803 2.797 RESID 225 (F): CB 36.590 36.590 39.555 -2.965 RESID 225 (F): H 9.220 9.220 8.596 0.624 RESID 226 (N): N 115.010 115.010 124.231 -9.221 RESID 226 (N): HA 4.470 4.470 4.707 -0.237 RESID 226 (N): C 176.630 176.630 173.521 3.109 RESID 226 (N): CA 54.160 54.160 51.994 2.166 RESID 226 (N): CB 35.800 35.800 41.061 -5.261 RESID 226 (N): H 8.210 8.210 7.988 0.222 RESID 227 (V): N 115.120 115.120 124.535 -9.415 RESID 227 (V): HA 4.300 4.300 4.356 -0.056 RESID 227 (V): C 174.960 174.960 174.456 0.504 RESID 227 (V): CA 61.320 61.320 59.653 1.667 RESID 227 (V): CB 30.670 30.670 31.713 -1.043 RESID 227 (V): H 7.430 7.430 8.353 -0.923 RESID 228 (M): HA 4.000 4.000 4.328 -0.328 RESID 228 (M): C 176.270 176.270 176.156 0.114 RESID 228 (M): CA 54.030 54.030 55.135 -1.105 RESID 228 (M): CB 31.510 31.510 33.196 -1.686 RESID 229 (L): N 122.180 122.180 121.728 0.452 RESID 229 (L): HA 3.150 3.150 3.940 -0.790 RESID 229 (L): C 176.070 176.070 177.175 -1.105 RESID 229 (L): CA 55.860 55.860 57.623 -1.763 RESID 229 (L): CB 36.340 36.340 41.616 -5.276 RESID 229 (L): H 7.890 7.890 8.495 -0.605 RESID 230 (G): N 118.390 118.390 106.418 11.972 RESID 230 (G): HA 4.090 4.090 4.130 -0.040 RESID 230 (G): C 173.070 173.070 175.703 -2.633 RESID 230 (G): CA 43.150 43.150 46.210 -3.060 RESID 230 (G): CB 26.780 26.780 29.171 -2.391 RESID 230 (G): H 8.350 8.350 8.271 0.079 RESID 231 (T): N 124.790 124.790 111.986 12.804 RESID 231 (T): HA 4.280 4.280 4.288 -0.008 RESID 231 (T): C 173.260 173.260 176.158 -2.898 RESID 231 (T): CA 60.030 60.030 63.797 -3.767 RESID 231 (T): CB 68.540 68.540 69.749 -1.209 RESID 231 (T): H 7.040 7.040 7.709 -0.669 RESID 232 (Q): N 114.740 114.740 115.779 -1.039 RESID 232 (Q): HA 5.090 5.090 4.308 0.782 RESID 232 (Q): C 175.790 175.790 175.319 0.471 RESID 232 (Q): CA 53.650 53.650 56.016 -2.366 RESID 232 (Q): CB 30.520 30.520 30.634 -0.114 RESID 232 (Q): H 8.110 8.110 7.993 0.117 RESID 233 (L): N 112.480 112.480 124.604 -12.124 RESID 233 (L): HA 4.460 4.460 4.060 0.400 RESID 233 (L): C 172.610 172.610 176.961 -4.351 RESID 233 (L): CA 52.460 52.460 56.062 -3.602 RESID 233 (L): CB 39.140 39.140 42.023 -2.883 RESID 233 (L): H 6.980 6.980 8.081 -1.101 RESID 234 (L): N 115.860 115.860 125.744 -9.884 RESID 234 (L): HA 4.510 4.510 4.549 -0.039 RESID 234 (L): C 178.330 178.330 176.426 1.904 RESID 234 (L): CA 51.900 51.900 54.007 -2.107 RESID 234 (L): CB 40.950 40.950 42.065 -1.115 RESID 234 (L): H 7.560 7.560 8.623 -1.063 RESID 235 (Y): N 125.850 125.850 123.529 2.321 RESID 235 (Y): HA 4.790 4.790 4.624 0.166 RESID 235 (Y): C 176.260 176.260 174.454 1.806 RESID 235 (Y): CA 57.750 57.750 57.513 0.237 RESID 235 (Y): CB 37.100 37.100 40.050 -2.950 RESID 235 (Y): H 9.750 9.750 7.623 2.127 RESID 236 (K): N 123.880 123.880 125.398 -1.518 RESID 236 (K): HA 3.930 3.930 4.642 -0.712 RESID 236 (K): C 178.280 178.280 175.783 2.497 RESID 236 (K): CA 59.210 59.210 55.547 3.663 RESID 236 (K): CB 30.430 30.430 33.509 -3.079 RESID 236 (K): H 9.340 9.340 8.429 0.911 RESID 237 (F): N 117.150 117.150 122.678 -5.528 RESID 237 (F): HA 4.460 4.460 4.846 -0.386 RESID 237 (F): C 173.930 173.930 174.627 -0.697 RESID 237 (F): CA 58.510 58.510 55.517 2.993 RESID 237 (F): CB 38.370 38.370 39.429 -1.060 RESID 237 (F): H 9.120 9.120 8.272 0.848 RESID 238 (E): HA 4.160 4.160 4.428 -0.268 RESID 238 (E): C 175.650 175.650 175.349 0.301 RESID 238 (E): CA 55.070 55.070 56.396 -1.326 RESID 238 (E): CB 31.540 31.540 29.343 2.197 RESID 239 (R): N 120.330 120.330 124.274 -3.944 RESID 239 (R): HA 4.250 4.250 4.273 -0.023 RESID 239 (R): C 174.490 174.490 175.174 -0.684 RESID 239 (R): CA 60.410 60.410 56.133 4.277 RESID 239 (R): H 7.980 7.980 8.071 -0.091 RESID 240 (P): N 115.390 115.390 114.172 1.218 RESID 240 (P): HA 4.360 4.360 4.236 0.124 RESID 240 (P): C 176.330 176.330 176.778 -0.448 RESID 240 (P): CA 64.400 64.400 64.772 -0.372 RESID 240 (P): CB 62.240 62.240 62.696 -0.456 RESID 240 (P): H 8.090 8.090 8.695 -0.605 N HA C CA CB H RESID 202 (K): -8.286 -0.293 0.342 1.554 -2.180 0.082 RESID 203 (S): -9.323 -0.298 0.279 1.731 -0.716 -0.594 RESID 204 (R): ----- -0.120 0.403 -1.671 -2.324 ----- RESID 205 (G): 15.542 -0.129 -1.914 -0.837 -1.839 -0.474 RESID 206 (N): -6.004 -0.073 -3.096 -2.060 -1.524 -0.606 RESID 207 (T): -1.546 0.165 -3.836 -5.186 -0.335 -0.037 RESID 208 (D): 3.221 -0.035 -2.601 -5.945 1.229 -0.540 RESID 209 (N): ----- 0.169 -3.836 -4.091 -1.172 ----- RESID 210 (K): 3.474 0.258 -4.106 -5.334 -1.351 -0.128 RESID 211 (E): 0.429 0.052 -4.654 -3.846 -1.524 -0.126 RESID 212 (Y): 0.619 0.154 -3.698 -3.540 -1.556 -0.687 RESID 213 (A): 1.444 0.238 -2.977 -3.309 -2.338 -0.346 RESID 214 (V): 2.245 -0.098 -2.677 -2.269 -1.455 0.272 RESID 215 (N): -0.866 -0.163 -0.713 -1.622 -2.393 -0.119 RESID 216 (E): 2.042 -0.177 -1.690 -1.543 -0.876 -0.349 RESID 217 (V): 1.418 -0.370 -3.381 -0.639 -1.527 -0.166 RESID 218 (V): 1.982 -0.344 -1.405 -0.284 -2.026 0.365 RESID 219 (A): 2.581 -0.448 0.841 1.996 -2.736 0.153 RESID 220 (G): 15.279 -0.205 -1.892 0.412 0.110 0.012 RESID 221 (I): -5.874 -1.013 0.638 3.659 -2.823 -0.016 RESID 222 (K): ----- -0.902 -0.256 2.599 -1.272 ----- RESID 223 (E): -6.586 -0.091 1.012 0.435 -2.805 -0.759 RESID 224 (Y): 0.172 -0.193 1.725 -0.268 -3.953 0.669 RESID 225 (F): -4.422 -1.182 -0.725 2.797 -2.965 0.624 RESID 226 (N): -9.221 -0.237 3.109 2.166 -5.261 0.222 RESID 227 (V): -9.415 -0.056 0.504 1.667 -1.043 -0.923 RESID 228 (M): ----- -0.328 0.114 -1.105 -1.686 ----- RESID 229 (L): 0.452 -0.790 -1.105 -1.763 -5.276 -0.605 RESID 230 (G): 11.972 -0.040 -2.633 -3.060 -2.391 0.079 RESID 231 (T): 12.804 -0.008 -2.898 -3.767 -1.209 -0.669 RESID 232 (Q): -1.039 0.782 0.471 -2.366 -0.114 0.117 RESID 233 (L): -12.124 0.400 -4.351 -3.602 -2.883 -1.101 RESID 234 (L): -9.884 -0.039 1.904 -2.107 -1.115 -1.063 RESID 235 (Y): 2.321 0.166 1.806 0.237 -2.950 2.127 RESID 236 (K): -1.518 -0.712 2.497 3.663 -3.079 0.911 RESID 237 (F): -5.528 -0.386 -0.697 2.993 -1.060 0.848 RESID 238 (E): ----- -0.268 0.301 -1.326 2.197 ----- RESID 239 (R): -3.944 -0.023 -0.684 4.277 ----- -0.091 RESID 240 (P): 1.218 0.124 -0.448 -0.372 -0.456 -0.605 DATA CS_STAT_INFO N RMS: 6.229 ppm Count: 65 Average Difference: 1.279 +/- 6.144 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 82 Average Difference: 0.180 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 2.156 ppm Count: 79 Average Difference: 1.366 +/- 1.678 ppm DATA CS_STAT_INFO CA RMS: 2.410 ppm Count: 80 Average Difference: 1.323 +/- 2.028 ppm DATA CS_STAT_INFO CB RMS: 2.221 ppm Count: 74 Average Difference: 1.806 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 65 Average Difference: 0.104 +/- 0.568 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 120.487 -1.157 RESID 201 (R): HA 3.560 3.560 4.733 -1.173 RESID 201 (R): C 176.850 176.850 174.779 2.071 RESID 201 (R): CA 55.340 55.340 56.701 -1.361 RESID 201 (R): CB 27.020 27.020 32.304 -5.284 RESID 201 (R): H 8.370 8.370 8.133 0.237 RESID 202 (K): N 118.540 118.540 123.180 -4.640 RESID 202 (K): HA 4.010 4.010 4.045 -0.035 RESID 202 (K): C 176.090 176.090 174.762 1.328 RESID 202 (K): CA 56.960 56.960 56.962 -0.002 RESID 202 (K): CB 30.590 30.590 32.699 -2.109 RESID 202 (K): H 7.940 7.940 8.179 -0.239 RESID 203 (S): N 113.880 113.880 121.575 -7.695 RESID 203 (S): HA 4.320 4.320 4.996 -0.676 RESID 203 (S): C 172.900 172.900 172.964 -0.064 RESID 203 (S): CA 57.870 57.870 56.340 1.530 RESID 203 (S): CB 61.700 61.700 63.794 -2.094 RESID 203 (S): H 7.700 7.700 8.287 -0.587 RESID 204 (R): HA 4.240 4.240 4.285 -0.045 RESID 204 (R): C 174.810 174.810 174.971 -0.161 RESID 204 (R): CA 54.270 54.270 55.837 -1.567 RESID 204 (R): CB 28.700 28.700 30.805 -2.105 RESID 205 (G): N 125.950 125.950 109.350 16.600 RESID 205 (G): HA 4.400 4.400 4.339 0.061 RESID 205 (G): C 171.910 171.910 175.082 -3.172 RESID 205 (G): CA 43.570 43.570 44.905 -1.335 RESID 205 (G): CB 28.340 28.340 29.523 -1.183 RESID 205 (G): H 7.930 7.930 8.357 -0.427 RESID 206 (N): N 118.380 118.380 123.641 -5.261 RESID 206 (N): HA 4.760 4.760 4.790 -0.030 RESID 206 (N): C 173.810 173.810 177.632 -3.822 RESID 206 (N): CA 51.430 51.430 55.229 -3.799 RESID 206 (N): CB 37.090 37.090 38.207 -1.117 RESID 206 (N): H 8.330 8.330 8.908 -0.578 RESID 207 (T): N 119.850 119.850 120.594 -0.744 RESID 207 (T): HA 4.270 4.270 4.304 -0.034 RESID 207 (T): C 172.560 172.560 176.950 -4.390 RESID 207 (T): CA 60.420 60.420 65.057 -4.637 RESID 207 (T): CB 67.750 67.750 67.999 -0.249 RESID 207 (T): H 7.830 7.830 8.591 -0.761 RESID 208 (D): N 121.180 121.180 118.801 2.379 RESID 208 (D): HA 4.550 4.550 4.499 0.051 RESID 208 (D): C 174.170 174.170 176.081 -1.911 RESID 208 (D): CA 52.670 52.670 58.643 -5.973 RESID 208 (D): CB 39.120 39.120 38.000 1.120 RESID 208 (D): H 8.350 8.350 8.798 -0.448 RESID 209 (N): HA 4.600 4.600 4.618 -0.018 RESID 209 (N): C 173.670 173.670 177.365 -3.695 RESID 209 (N): CA 52.110 52.110 55.590 -3.480 RESID 209 (N): CB 36.730 36.730 38.013 -1.283 RESID 210 (K): N 120.380 120.380 119.214 1.166 RESID 210 (K): HA 4.270 4.270 3.974 0.296 RESID 210 (K): C 174.910 174.910 179.028 -4.118 RESID 210 (K): CA 54.900 54.900 60.395 -5.495 RESID 210 (K): CB 30.670 30.670 31.922 -1.252 RESID 210 (K): H 8.210 8.210 8.171 0.039 RESID 211 (E): N 120.740 120.740 120.486 0.254 RESID 211 (E): HA 4.070 4.070 4.065 0.005 RESID 211 (E): C 174.810 174.810 179.421 -4.611 RESID 211 (E): CA 55.940 55.940 59.915 -3.975 RESID 211 (E): CB 27.700 27.700 29.433 -1.733 RESID 211 (E): H 8.380 8.380 8.506 -0.126 RESID 212 (Y): N 119.430 119.430 119.038 0.392 RESID 212 (Y): HA 4.380 4.380 4.230 0.150 RESID 212 (Y): C 174.830 174.830 178.411 -3.581 RESID 212 (Y): CA 57.420 57.420 60.993 -3.573 RESID 212 (Y): CB 36.530 36.530 38.203 -1.673 RESID 212 (Y): H 7.940 7.940 7.808 0.132 RESID 213 (A): N 121.810 121.810 120.165 1.645 RESID 213 (A): HA 4.260 4.260 3.900 0.360 RESID 213 (A): C 176.630 176.630 179.993 -3.363 RESID 213 (A): CA 51.990 51.990 55.435 -3.445 RESID 213 (A): CB 16.450 16.450 18.646 -2.196 RESID 213 (A): H 7.920 7.920 8.287 -0.367 RESID 214 (V): N 121.430 121.430 119.128 2.302 RESID 214 (V): HA 3.470 3.470 3.576 -0.106 RESID 214 (V): C 174.980 174.980 177.830 -2.850 RESID 214 (V): CA 64.190 64.190 66.194 -2.003 RESID 214 (V): CB 29.820 29.820 31.241 -1.421 RESID 214 (V): H 8.680 8.680 8.499 0.181 RESID 215 (N): N 117.460 117.460 118.409 -0.949 RESID 215 (N): HA 4.300 4.300 4.418 -0.118 RESID 215 (N): C 176.320 176.320 177.251 -0.931 RESID 215 (N): CA 54.190 54.190 56.023 -1.833 RESID 215 (N): CB 35.360 35.360 37.583 -2.223 RESID 215 (N): H 8.190 8.190 8.214 -0.024 RESID 216 (E): N 119.430 119.430 118.195 1.235 RESID 216 (E): HA 4.000 4.000 4.405 -0.405 RESID 216 (E): C 177.240 177.240 178.358 -1.118 RESID 216 (E): CA 57.180 57.180 58.709 -1.529 RESID 216 (E): CB 28.400 28.400 29.351 -0.951 RESID 216 (E): H 7.730 7.730 8.506 -0.776 RESID 217 (V): N 120.690 120.690 117.776 2.914 RESID 217 (V): HA 3.530 3.530 3.783 -0.253 RESID 217 (V): C 174.990 174.990 178.009 -3.019 RESID 217 (V): CA 64.310 64.310 65.014 -0.704 RESID 217 (V): CB 29.640 29.640 31.369 -1.728 RESID 217 (V): H 7.820 7.820 8.071 -0.251 RESID 218 (V): N 117.010 117.010 117.444 -0.434 RESID 218 (V): HA 3.500 3.500 3.757 -0.257 RESID 218 (V): C 175.200 175.200 178.739 -3.539 RESID 218 (V): CA 64.960 64.960 66.009 -1.049 RESID 218 (V): CB 29.710 29.710 31.974 -2.264 RESID 218 (V): H 8.260 8.260 7.973 0.287 RESID 219 (A): N 120.360 120.360 121.063 -0.703 RESID 219 (A): HA 3.930 3.930 4.117 -0.187 RESID 219 (A): C 178.310 178.310 179.208 -0.898 RESID 219 (A): CA 53.040 53.040 54.171 -1.131 RESID 219 (A): CB 16.280 16.280 18.367 -2.087 RESID 219 (A): H 7.490 7.490 7.793 -0.303 RESID 220 (G): N 124.250 124.250 106.535 17.715 RESID 220 (G): HA 4.250 4.250 4.258 -0.008 RESID 220 (G): C 172.880 172.880 174.736 -1.856 RESID 220 (G): CA 44.130 44.130 44.829 -0.699 RESID 220 (G): CB 29.290 29.290 30.345 -1.055 RESID 220 (G): H 7.640 7.640 7.677 -0.037 RESID 221 (I): N 119.940 119.940 117.545 2.395 RESID 221 (I): HA 3.290 3.290 3.915 -0.625 RESID 221 (I): C 175.100 175.100 173.556 1.544 RESID 221 (I): CA 64.070 64.070 62.383 1.687 RESID 221 (I): CB 35.260 35.260 36.289 -1.029 RESID 221 (I): H 8.130 8.130 7.509 0.621 RESID 222 (K): HA 3.430 3.430 4.315 -0.885 RESID 222 (K): C 175.280 175.280 175.096 0.184 RESID 222 (K): CA 59.270 59.270 56.798 2.472 RESID 222 (K): CB 30.670 30.670 31.599 -0.929 RESID 223 (E): N 116.150 116.150 121.242 -5.092 RESID 223 (E): HA 4.150 4.150 4.519 -0.369 RESID 223 (E): C 177.330 177.330 176.419 0.911 RESID 223 (E): CA 57.180 57.180 54.912 2.268 RESID 223 (E): CB 27.670 27.670 31.156 -3.486 RESID 223 (E): H 7.830 7.830 8.160 -0.330 RESID 224 (Y): N 119.760 119.760 124.361 -4.601 RESID 224 (Y): HA 4.480 4.480 4.423 0.057 RESID 224 (Y): C 175.680 175.680 175.908 -0.228 RESID 224 (Y): CA 57.520 57.520 58.072 -0.552 RESID 224 (Y): CB 36.940 36.940 39.247 -2.307 RESID 224 (Y): H 8.630 8.630 8.562 0.068 RESID 225 (F): N 120.090 120.090 127.097 -7.007 RESID 225 (F): HA 3.410 3.410 4.312 -0.902 RESID 225 (F): C 173.930 173.930 174.839 -0.909 RESID 225 (F): CA 61.600 61.600 59.046 2.554 RESID 225 (F): CB 36.590 36.590 38.862 -2.272 RESID 225 (F): H 9.220 9.220 8.676 0.544 RESID 226 (N): N 115.010 115.010 123.397 -8.387 RESID 226 (N): HA 4.470 4.470 4.829 -0.359 RESID 226 (N): C 176.630 176.630 173.743 2.887 RESID 226 (N): CA 54.160 54.160 50.936 3.224 RESID 226 (N): CB 35.800 35.800 41.031 -5.231 RESID 226 (N): H 8.210 8.210 8.227 -0.017 RESID 227 (V): N 115.120 115.120 122.750 -7.630 RESID 227 (V): HA 4.300 4.300 4.375 -0.075 RESID 227 (V): C 174.960 174.960 174.640 0.320 RESID 227 (V): CA 61.320 61.320 59.109 2.211 RESID 227 (V): CB 30.670 30.670 31.729 -1.059 RESID 227 (V): H 7.430 7.430 8.031 -0.601 RESID 228 (M): HA 4.000 4.000 4.468 -0.468 RESID 228 (M): C 176.270 176.270 175.762 0.508 RESID 228 (M): CA 54.030 54.030 55.471 -1.440 RESID 228 (M): CB 31.510 31.510 33.708 -2.198 RESID 229 (L): N 122.180 122.180 121.747 0.433 RESID 229 (L): HA 3.150 3.150 4.069 -0.919 RESID 229 (L): C 176.070 176.070 177.076 -1.006 RESID 229 (L): CA 55.860 55.860 57.203 -1.343 RESID 229 (L): CB 36.340 36.340 41.822 -5.482 RESID 229 (L): H 7.890 7.890 8.463 -0.573 RESID 230 (G): N 118.390 118.390 106.209 12.181 RESID 230 (G): HA 4.090 4.090 4.219 -0.129 RESID 230 (G): C 173.070 173.070 175.061 -1.991 RESID 230 (G): CA 43.150 43.150 45.701 -2.551 RESID 230 (G): CB 26.780 26.780 29.181 -2.401 RESID 230 (G): H 8.350 8.350 8.358 -0.008 RESID 231 (T): N 124.790 124.790 112.966 11.824 RESID 231 (T): HA 4.280 4.280 4.471 -0.191 RESID 231 (T): C 173.260 173.260 176.364 -3.104 RESID 231 (T): CA 60.030 60.030 63.522 -3.492 RESID 231 (T): CB 68.540 68.540 70.461 -1.921 RESID 231 (T): H 7.040 7.040 7.691 -0.651 RESID 232 (Q): N 114.740 114.740 116.641 -1.901 RESID 232 (Q): HA 5.090 5.090 4.315 0.775 RESID 232 (Q): C 175.790 175.790 175.396 0.394 RESID 232 (Q): CA 53.650 53.650 56.569 -2.920 RESID 232 (Q): CB 30.520 30.520 30.920 -0.400 RESID 232 (Q): H 8.110 8.110 8.139 -0.029 RESID 233 (L): N 112.480 112.480 125.637 -13.157 RESID 233 (L): HA 4.460 4.460 4.056 0.404 RESID 233 (L): C 172.610 172.610 175.759 -3.149 RESID 233 (L): CA 52.460 52.460 55.669 -3.209 RESID 233 (L): CB 39.140 39.140 41.119 -1.979 RESID 233 (L): H 6.980 6.980 8.150 -1.170 RESID 234 (L): N 115.860 115.860 127.974 -12.114 RESID 234 (L): HA 4.510 4.510 4.379 0.131 RESID 234 (L): C 178.330 178.330 177.113 1.217 RESID 234 (L): CA 51.900 51.900 54.571 -2.671 RESID 234 (L): CB 40.950 40.950 42.244 -1.294 RESID 234 (L): H 7.560 7.560 8.137 -0.577 RESID 235 (Y): N 125.850 125.850 124.774 1.076 RESID 235 (Y): HA 4.790 4.790 4.251 0.539 RESID 235 (Y): C 176.260 176.260 175.072 1.188 RESID 235 (Y): CA 57.750 57.750 59.124 -1.374 RESID 235 (Y): CB 37.100 37.100 37.942 -0.842 RESID 235 (Y): H 9.750 9.750 8.430 1.320 RESID 236 (K): N 123.880 123.880 126.864 -2.984 RESID 236 (K): HA 3.930 3.930 4.397 -0.467 RESID 236 (K): C 178.280 178.280 174.795 3.485 RESID 236 (K): CA 59.210 59.210 55.882 3.328 RESID 236 (K): CB 30.430 30.430 33.979 -3.549 RESID 236 (K): H 9.340 9.340 7.978 1.362 RESID 237 (F): N 117.150 117.150 117.666 -0.516 RESID 237 (F): HA 4.460 4.460 4.339 0.121 RESID 237 (F): C 173.930 173.930 173.838 0.092 RESID 237 (F): CA 58.510 58.510 57.192 1.318 RESID 237 (F): CB 38.370 38.370 38.120 0.250 RESID 237 (F): H 9.120 9.120 8.281 0.839 RESID 238 (E): HA 4.160 4.160 4.210 -0.050 RESID 238 (E): C 175.650 175.650 176.223 -0.573 RESID 238 (E): CA 55.070 55.070 56.973 -1.903 RESID 238 (E): CB 31.540 31.540 30.107 1.433 RESID 239 (R): N 120.330 120.330 124.131 -3.801 RESID 239 (R): HA 4.250 4.250 4.369 -0.119 RESID 239 (R): C 174.490 174.490 174.809 -0.319 RESID 239 (R): CA 60.410 60.410 55.861 4.549 RESID 239 (R): H 7.980 7.980 8.320 -0.340 RESID 240 (P): N 115.390 115.390 116.756 -1.366 RESID 240 (P): HA 4.360 4.360 4.695 -0.335 RESID 240 (P): C 176.330 176.330 176.476 -0.146 RESID 240 (P): CA 64.400 64.400 63.370 1.030 RESID 240 (P): CB 62.240 62.240 62.860 -0.620 RESID 240 (P): H 8.090 8.090 8.496 -0.406 N HA C CA CB H RESID 202 (K): -4.640 -0.035 1.328 -0.002 -2.109 -0.239 RESID 203 (S): -7.695 -0.676 -0.064 1.530 -2.094 -0.587 RESID 204 (R): ----- -0.045 -0.161 -1.567 -2.105 ----- RESID 205 (G): 16.600 0.061 -3.172 -1.335 -1.183 -0.427 RESID 206 (N): -5.261 -0.030 -3.822 -3.799 -1.117 -0.578 RESID 207 (T): -0.744 -0.034 -4.390 -4.637 -0.249 -0.761 RESID 208 (D): 2.379 0.051 -1.911 -5.973 1.120 -0.448 RESID 209 (N): ----- -0.018 -3.695 -3.480 -1.283 ----- RESID 210 (K): 1.166 0.296 -4.118 -5.495 -1.252 0.039 RESID 211 (E): 0.254 0.005 -4.611 -3.975 -1.733 -0.126 RESID 212 (Y): 0.392 0.150 -3.581 -3.573 -1.673 0.132 RESID 213 (A): 1.645 0.360 -3.363 -3.445 -2.196 -0.367 RESID 214 (V): 2.302 -0.106 -2.850 -2.003 -1.421 0.181 RESID 215 (N): -0.949 -0.118 -0.931 -1.833 -2.223 -0.024 RESID 216 (E): 1.235 -0.405 -1.118 -1.529 -0.951 -0.776 RESID 217 (V): 2.914 -0.253 -3.019 -0.704 -1.728 -0.251 RESID 218 (V): -0.434 -0.257 -3.539 -1.049 -2.264 0.287 RESID 219 (A): -0.703 -0.187 -0.898 -1.131 -2.087 -0.303 RESID 220 (G): 17.715 -0.008 -1.856 -0.699 -1.055 -0.037 RESID 221 (I): 2.395 -0.625 1.544 1.687 -1.029 0.621 RESID 222 (K): ----- -0.885 0.184 2.472 -0.929 ----- RESID 223 (E): -5.092 -0.369 0.911 2.268 -3.486 -0.330 RESID 224 (Y): -4.601 0.057 -0.228 -0.552 -2.307 0.068 RESID 225 (F): -7.007 -0.902 -0.909 2.554 -2.272 0.544 RESID 226 (N): -8.387 -0.359 2.887 3.224 -5.231 -0.017 RESID 227 (V): -7.630 -0.075 0.320 2.211 -1.059 -0.601 RESID 228 (M): ----- -0.468 0.508 -1.440 -2.198 ----- RESID 229 (L): 0.433 -0.919 -1.006 -1.343 -5.482 -0.573 RESID 230 (G): 12.181 -0.129 -1.991 -2.551 -2.401 -0.008 RESID 231 (T): 11.824 -0.191 -3.104 -3.492 -1.921 -0.651 RESID 232 (Q): -1.901 0.775 0.394 -2.920 -0.400 -0.029 RESID 233 (L): -13.157 0.404 -3.149 -3.209 -1.979 -1.170 RESID 234 (L): -12.114 0.131 1.217 -2.671 -1.294 -0.577 RESID 235 (Y): 1.076 0.539 1.188 -1.374 -0.842 1.320 RESID 236 (K): -2.984 -0.467 3.485 3.328 -3.549 1.362 RESID 237 (F): -0.516 0.121 0.092 1.318 0.250 0.839 RESID 238 (E): ----- -0.050 -0.573 -1.903 1.433 ----- RESID 239 (R): -3.801 -0.119 -0.319 4.549 ----- -0.340 RESID 240 (P): -1.366 -0.335 -0.146 1.030 -0.620 -0.406 DATA CS_STAT_INFO N RMS: 6.287 ppm Count: 65 Average Difference: 1.011 +/- 6.253 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 82 Average Difference: 0.150 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 2.269 ppm Count: 79 Average Difference: 1.493 +/- 1.720 ppm DATA CS_STAT_INFO CA RMS: 2.527 ppm Count: 80 Average Difference: 1.577 +/- 1.987 ppm DATA CS_STAT_INFO CB RMS: 2.097 ppm Count: 74 Average Difference: 1.704 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 65 Average Difference: 0.115 +/- 0.550 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 123.396 -4.066 RESID 201 (R): HA 3.560 3.560 4.688 -1.128 RESID 201 (R): C 176.850 176.850 175.127 1.723 RESID 201 (R): CA 55.340 55.340 55.633 -0.293 RESID 201 (R): CB 27.020 27.020 32.014 -4.994 RESID 201 (R): H 8.370 8.370 8.115 0.255 RESID 202 (K): N 118.540 118.540 128.736 -10.196 RESID 202 (K): HA 4.010 4.010 4.229 -0.219 RESID 202 (K): C 176.090 176.090 175.635 0.455 RESID 202 (K): CA 56.960 56.960 55.513 1.448 RESID 202 (K): CB 30.590 30.590 32.484 -1.894 RESID 202 (K): H 7.940 7.940 8.007 -0.067 RESID 203 (S): N 113.880 113.880 123.831 -9.951 RESID 203 (S): HA 4.320 4.320 4.691 -0.371 RESID 203 (S): C 172.900 172.900 172.832 0.068 RESID 203 (S): CA 57.870 57.870 55.514 2.356 RESID 203 (S): CB 61.700 61.700 62.316 -0.616 RESID 203 (S): H 7.700 7.700 8.296 -0.596 RESID 204 (R): HA 4.240 4.240 4.338 -0.098 RESID 204 (R): C 174.810 174.810 175.294 -0.484 RESID 204 (R): CA 54.270 54.270 56.213 -1.943 RESID 204 (R): CB 28.700 28.700 30.479 -1.779 RESID 205 (G): N 125.950 125.950 111.459 14.491 RESID 205 (G): HA 4.400 4.400 4.394 0.006 RESID 205 (G): C 171.910 171.910 174.712 -2.802 RESID 205 (G): CA 43.570 43.570 44.170 -0.600 RESID 205 (G): CB 28.340 28.340 30.046 -1.706 RESID 205 (G): H 7.930 7.930 8.413 -0.483 RESID 206 (N): N 118.380 118.380 120.692 -2.312 RESID 206 (N): HA 4.760 4.760 4.681 0.079 RESID 206 (N): C 173.810 173.810 177.548 -3.738 RESID 206 (N): CA 51.430 51.430 54.394 -2.963 RESID 206 (N): CB 37.090 37.090 37.977 -0.887 RESID 206 (N): H 8.330 8.330 8.714 -0.384 RESID 207 (T): N 119.850 119.850 121.406 -1.556 RESID 207 (T): HA 4.270 4.270 4.202 0.068 RESID 207 (T): C 172.560 172.560 176.836 -4.276 RESID 207 (T): CA 60.420 60.420 65.398 -4.978 RESID 207 (T): CB 67.750 67.750 68.090 -0.340 RESID 207 (T): H 7.830 7.830 8.544 -0.714 RESID 208 (D): N 121.180 121.180 117.953 3.227 RESID 208 (D): HA 4.550 4.550 4.643 -0.093 RESID 208 (D): C 174.170 174.170 176.823 -2.653 RESID 208 (D): CA 52.670 52.670 58.671 -6.001 RESID 208 (D): CB 39.120 39.120 37.959 1.161 RESID 208 (D): H 8.350 8.350 8.883 -0.533 RESID 209 (N): HA 4.600 4.600 4.483 0.117 RESID 209 (N): C 173.670 173.670 177.482 -3.812 RESID 209 (N): CA 52.110 52.110 56.176 -4.066 RESID 209 (N): CB 36.730 36.730 37.974 -1.244 RESID 210 (K): N 120.380 120.380 117.674 2.706 RESID 210 (K): HA 4.270 4.270 4.019 0.251 RESID 210 (K): C 174.910 174.910 178.945 -4.035 RESID 210 (K): CA 54.900 54.900 60.099 -5.199 RESID 210 (K): CB 30.670 30.670 32.075 -1.405 RESID 210 (K): H 8.210 8.210 8.592 -0.382 RESID 211 (E): N 120.740 120.740 120.156 0.584 RESID 211 (E): HA 4.070 4.070 4.041 0.029 RESID 211 (E): C 174.810 174.810 179.635 -4.825 RESID 211 (E): CA 55.940 55.940 59.910 -3.970 RESID 211 (E): CB 27.700 27.700 29.302 -1.601 RESID 211 (E): H 8.380 8.380 8.531 -0.151 RESID 212 (Y): N 119.430 119.430 119.249 0.181 RESID 212 (Y): HA 4.380 4.380 4.253 0.127 RESID 212 (Y): C 174.830 174.830 178.370 -3.540 RESID 212 (Y): CA 57.420 57.420 60.989 -3.569 RESID 212 (Y): CB 36.530 36.530 38.190 -1.660 RESID 212 (Y): H 7.940 7.940 8.659 -0.719 RESID 213 (A): N 121.810 121.810 120.599 1.211 RESID 213 (A): HA 4.260 4.260 4.031 0.229 RESID 213 (A): C 176.630 176.630 179.689 -3.059 RESID 213 (A): CA 51.990 51.990 55.334 -3.344 RESID 213 (A): CB 16.450 16.450 18.804 -2.354 RESID 213 (A): H 7.920 7.920 8.223 -0.303 RESID 214 (V): N 121.430 121.430 119.128 2.302 RESID 214 (V): HA 3.470 3.470 3.545 -0.075 RESID 214 (V): C 174.980 174.980 177.704 -2.724 RESID 214 (V): CA 64.190 64.190 66.538 -2.348 RESID 214 (V): CB 29.820 29.820 31.316 -1.496 RESID 214 (V): H 8.680 8.680 8.762 -0.082 RESID 215 (N): N 117.460 117.460 118.179 -0.719 RESID 215 (N): HA 4.300 4.300 4.408 -0.108 RESID 215 (N): C 176.320 176.320 177.372 -1.052 RESID 215 (N): CA 54.190 54.190 55.956 -1.766 RESID 215 (N): CB 35.360 35.360 37.612 -2.252 RESID 215 (N): H 8.190 8.190 8.129 0.061 RESID 216 (E): N 119.430 119.430 117.516 1.914 RESID 216 (E): HA 4.000 4.000 4.113 -0.113 RESID 216 (E): C 177.240 177.240 178.392 -1.152 RESID 216 (E): CA 57.180 57.180 58.933 -1.753 RESID 216 (E): CB 28.400 28.400 29.151 -0.751 RESID 216 (E): H 7.730 7.730 8.331 -0.601 RESID 217 (V): N 120.690 120.690 117.718 2.972 RESID 217 (V): HA 3.530 3.530 3.912 -0.382 RESID 217 (V): C 174.990 174.990 178.661 -3.671 RESID 217 (V): CA 64.310 64.310 64.838 -0.528 RESID 217 (V): CB 29.640 29.640 31.211 -1.571 RESID 217 (V): H 7.820 7.820 7.967 -0.147 RESID 218 (V): N 117.010 117.010 115.756 1.254 RESID 218 (V): HA 3.500 3.500 3.868 -0.368 RESID 218 (V): C 175.200 175.200 176.512 -1.312 RESID 218 (V): CA 64.960 64.960 64.957 0.003 RESID 218 (V): CB 29.710 29.710 31.873 -2.163 RESID 218 (V): H 8.260 8.260 7.641 0.619 RESID 219 (A): N 120.360 120.360 117.994 2.366 RESID 219 (A): HA 3.930 3.930 4.209 -0.279 RESID 219 (A): C 178.310 178.310 177.790 0.520 RESID 219 (A): CA 53.040 53.040 52.451 0.589 RESID 219 (A): CB 16.280 16.280 18.785 -2.505 RESID 219 (A): H 7.490 7.490 7.308 0.182 RESID 220 (G): N 124.250 124.250 108.858 15.392 RESID 220 (G): HA 4.250 4.250 4.306 -0.056 RESID 220 (G): C 172.880 172.880 174.892 -2.012 RESID 220 (G): CA 44.130 44.130 44.164 -0.034 RESID 220 (G): CB 29.290 29.290 29.113 0.177 RESID 220 (G): H 7.640 7.640 7.373 0.267 RESID 221 (I): N 119.940 119.940 126.326 -6.386 RESID 221 (I): HA 3.290 3.290 4.270 -0.980 RESID 221 (I): C 175.100 175.100 174.471 0.629 RESID 221 (I): CA 64.070 64.070 60.312 3.758 RESID 221 (I): CB 35.260 35.260 38.419 -3.159 RESID 221 (I): H 8.130 8.130 8.017 0.113 RESID 222 (K): HA 3.430 3.430 4.222 -0.792 RESID 222 (K): C 175.280 175.280 175.183 0.097 RESID 222 (K): CA 59.270 59.270 57.201 2.069 RESID 222 (K): CB 30.670 30.670 31.848 -1.178 RESID 223 (E): N 116.150 116.150 122.757 -6.607 RESID 223 (E): HA 4.150 4.150 4.499 -0.349 RESID 223 (E): C 177.330 177.330 176.037 1.293 RESID 223 (E): CA 57.180 57.180 55.069 2.111 RESID 223 (E): CB 27.670 27.670 30.776 -3.107 RESID 223 (E): H 7.830 7.830 8.139 -0.309 RESID 224 (Y): N 119.760 119.760 124.388 -4.628 RESID 224 (Y): HA 4.480 4.480 4.529 -0.049 RESID 224 (Y): C 175.680 175.680 175.081 0.599 RESID 224 (Y): CA 57.520 57.520 57.733 -0.213 RESID 224 (Y): CB 36.940 36.940 38.962 -2.022 RESID 224 (Y): H 8.630 8.630 8.614 0.016 RESID 225 (F): N 120.090 120.090 127.474 -7.384 RESID 225 (F): HA 3.410 3.410 4.332 -0.922 RESID 225 (F): C 173.930 173.930 174.409 -0.479 RESID 225 (F): CA 61.600 61.600 58.448 3.152 RESID 225 (F): CB 36.590 36.590 39.277 -2.687 RESID 225 (F): H 9.220 9.220 8.686 0.534 RESID 226 (N): N 115.010 115.010 123.999 -8.989 RESID 226 (N): HA 4.470 4.470 4.553 -0.083 RESID 226 (N): C 176.630 176.630 173.222 3.408 RESID 226 (N): CA 54.160 54.160 51.481 2.679 RESID 226 (N): CB 35.800 35.800 40.850 -5.050 RESID 226 (N): H 8.210 8.210 8.005 0.205 RESID 227 (V): N 115.120 115.120 120.958 -5.838 RESID 227 (V): HA 4.300 4.300 4.424 -0.124 RESID 227 (V): C 174.960 174.960 174.742 0.218 RESID 227 (V): CA 61.320 61.320 59.485 1.835 RESID 227 (V): CB 30.670 30.670 31.406 -0.736 RESID 227 (V): H 7.430 7.430 8.240 -0.810 RESID 228 (M): HA 4.000 4.000 4.505 -0.505 RESID 228 (M): C 176.270 176.270 176.739 -0.469 RESID 228 (M): CA 54.030 54.030 55.327 -1.297 RESID 228 (M): CB 31.510 31.510 33.146 -1.636 RESID 229 (L): N 122.180 122.180 121.644 0.536 RESID 229 (L): HA 3.150 3.150 3.971 -0.821 RESID 229 (L): C 176.070 176.070 178.241 -2.171 RESID 229 (L): CA 55.860 55.860 57.269 -1.409 RESID 229 (L): CB 36.340 36.340 41.909 -5.569 RESID 229 (L): H 7.890 7.890 8.492 -0.602 RESID 230 (G): N 118.390 118.390 106.372 12.018 RESID 230 (G): HA 4.090 4.090 4.132 -0.042 RESID 230 (G): C 173.070 173.070 175.110 -2.040 RESID 230 (G): CA 43.150 43.150 46.955 -3.805 RESID 230 (G): CB 26.780 26.780 29.007 -2.227 RESID 230 (G): H 8.350 8.350 8.311 0.039 RESID 231 (T): N 124.790 124.790 113.676 11.114 RESID 231 (T): HA 4.280 4.280 4.455 -0.175 RESID 231 (T): C 173.260 173.260 176.229 -2.969 RESID 231 (T): CA 60.030 60.030 63.443 -3.413 RESID 231 (T): CB 68.540 68.540 69.958 -1.418 RESID 231 (T): H 7.040 7.040 7.723 -0.683 RESID 232 (Q): N 114.740 114.740 116.757 -2.017 RESID 232 (Q): HA 5.090 5.090 4.414 0.676 RESID 232 (Q): C 175.790 175.790 175.392 0.398 RESID 232 (Q): CA 53.650 53.650 54.954 -1.304 RESID 232 (Q): CB 30.520 30.520 30.260 0.260 RESID 232 (Q): H 8.110 8.110 8.399 -0.289 RESID 233 (L): N 112.480 112.480 119.317 -6.837 RESID 233 (L): HA 4.460 4.460 4.759 -0.299 RESID 233 (L): C 172.610 172.610 177.192 -4.582 RESID 233 (L): CA 52.460 52.460 54.321 -1.861 RESID 233 (L): CB 39.140 39.140 44.559 -5.419 RESID 233 (L): H 6.980 6.980 8.420 -1.440 RESID 234 (L): N 115.860 115.860 122.365 -6.505 RESID 234 (L): HA 4.510 4.510 4.224 0.286 RESID 234 (L): C 178.330 178.330 177.788 0.542 RESID 234 (L): CA 51.900 51.900 57.544 -5.644 RESID 234 (L): CB 40.950 40.950 42.475 -1.526 RESID 234 (L): H 7.560 7.560 7.812 -0.252 RESID 235 (Y): N 125.850 125.850 123.488 2.362 RESID 235 (Y): HA 4.790 4.790 4.500 0.290 RESID 235 (Y): C 176.260 176.260 174.769 1.491 RESID 235 (Y): CA 57.750 57.750 57.725 0.025 RESID 235 (Y): CB 37.100 37.100 37.544 -0.444 RESID 235 (Y): H 9.750 9.750 7.606 2.144 RESID 236 (K): N 123.880 123.880 126.293 -2.413 RESID 236 (K): HA 3.930 3.930 4.538 -0.608 RESID 236 (K): C 178.280 178.280 176.038 2.242 RESID 236 (K): CA 59.210 59.210 55.681 3.529 RESID 236 (K): CB 30.430 30.430 33.331 -2.901 RESID 236 (K): H 9.340 9.340 7.884 1.456 RESID 237 (F): N 117.150 117.150 122.694 -5.544 RESID 237 (F): HA 4.460 4.460 4.721 -0.261 RESID 237 (F): C 173.930 173.930 175.509 -1.579 RESID 237 (F): CA 58.510 58.510 56.608 1.902 RESID 237 (F): CB 38.370 38.370 38.804 -0.434 RESID 237 (F): H 9.120 9.120 8.624 0.496 RESID 238 (E): HA 4.160 4.160 4.312 -0.152 RESID 238 (E): C 175.650 175.650 176.231 -0.581 RESID 238 (E): CA 55.070 55.070 57.113 -2.043 RESID 238 (E): CB 31.540 31.540 30.314 1.226 RESID 239 (R): N 120.330 120.330 119.596 0.734 RESID 239 (R): HA 4.250 4.250 4.323 -0.073 RESID 239 (R): C 174.490 174.490 175.787 -1.297 RESID 239 (R): CA 60.410 60.410 56.947 3.463 RESID 239 (R): H 7.980 7.980 8.090 -0.110 RESID 240 (P): N 115.390 115.390 114.460 0.930 RESID 240 (P): HA 4.360 4.360 4.226 0.134 RESID 240 (P): C 176.330 176.330 176.967 -0.637 RESID 240 (P): CA 64.400 64.400 64.802 -0.402 RESID 240 (P): CB 62.240 62.240 62.010 0.230 RESID 240 (P): H 8.090 8.090 8.503 -0.413 N HA C CA CB H RESID 202 (K): -10.196 -0.219 0.455 1.448 -1.894 -0.067 RESID 203 (S): -9.951 -0.371 0.068 2.356 -0.616 -0.596 RESID 204 (R): ----- -0.098 -0.484 -1.943 -1.779 ----- RESID 205 (G): 14.491 0.006 -2.802 -0.600 -1.706 -0.483 RESID 206 (N): -2.312 0.079 -3.738 -2.963 -0.887 -0.384 RESID 207 (T): -1.556 0.068 -4.276 -4.978 -0.340 -0.714 RESID 208 (D): 3.227 -0.093 -2.653 -6.001 1.161 -0.533 RESID 209 (N): ----- 0.117 -3.812 -4.066 -1.244 ----- RESID 210 (K): 2.706 0.251 -4.035 -5.199 -1.405 -0.382 RESID 211 (E): 0.584 0.029 -4.825 -3.970 -1.601 -0.151 RESID 212 (Y): 0.181 0.127 -3.540 -3.569 -1.660 -0.719 RESID 213 (A): 1.211 0.229 -3.059 -3.344 -2.354 -0.303 RESID 214 (V): 2.302 -0.075 -2.724 -2.348 -1.496 -0.082 RESID 215 (N): -0.719 -0.108 -1.052 -1.766 -2.252 0.061 RESID 216 (E): 1.914 -0.113 -1.152 -1.753 -0.751 -0.601 RESID 217 (V): 2.972 -0.382 -3.671 -0.528 -1.571 -0.147 RESID 218 (V): 1.254 -0.368 -1.312 0.003 -2.163 0.619 RESID 219 (A): 2.366 -0.279 0.520 0.589 -2.505 0.182 RESID 220 (G): 15.392 -0.056 -2.012 -0.034 0.177 0.267 RESID 221 (I): -6.386 -0.980 0.629 3.758 -3.159 0.113 RESID 222 (K): ----- -0.792 0.097 2.069 -1.178 ----- RESID 223 (E): -6.607 -0.349 1.293 2.111 -3.107 -0.309 RESID 224 (Y): -4.628 -0.049 0.599 -0.213 -2.022 0.016 RESID 225 (F): -7.384 -0.922 -0.479 3.152 -2.687 0.534 RESID 226 (N): -8.989 -0.083 3.408 2.679 -5.050 0.205 RESID 227 (V): -5.838 -0.124 0.218 1.835 -0.736 -0.810 RESID 228 (M): ----- -0.505 -0.469 -1.297 -1.636 ----- RESID 229 (L): 0.536 -0.821 -2.171 -1.409 -5.569 -0.602 RESID 230 (G): 12.018 -0.042 -2.040 -3.805 -2.227 0.039 RESID 231 (T): 11.114 -0.175 -2.969 -3.413 -1.418 -0.683 RESID 232 (Q): -2.017 0.676 0.398 -1.304 0.260 -0.289 RESID 233 (L): -6.837 -0.299 -4.582 -1.861 -5.419 -1.440 RESID 234 (L): -6.505 0.286 0.542 -5.644 -1.526 -0.252 RESID 235 (Y): 2.362 0.290 1.491 0.025 -0.444 2.144 RESID 236 (K): -2.413 -0.608 2.242 3.529 -2.901 1.456 RESID 237 (F): -5.544 -0.261 -1.579 1.902 -0.434 0.496 RESID 238 (E): ----- -0.152 -0.581 -2.043 1.226 ----- RESID 239 (R): 0.734 -0.073 -1.297 3.463 ----- -0.110 RESID 240 (P): 0.930 0.134 -0.637 -0.402 0.230 -0.413 DATA CS_STAT_INFO N RMS: 6.136 ppm Count: 65 Average Difference: 1.052 +/- 6.092 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 82 Average Difference: 0.173 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 2.288 ppm Count: 79 Average Difference: 1.632 +/- 1.614 ppm DATA CS_STAT_INFO CA RMS: 2.486 ppm Count: 80 Average Difference: 1.401 +/- 2.067 ppm DATA CS_STAT_INFO CB RMS: 2.177 ppm Count: 74 Average Difference: 1.713 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 65 Average Difference: 0.096 +/- 0.587 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 119.870 -0.540 RESID 201 (R): HA 3.560 3.560 4.746 -1.186 RESID 201 (R): C 176.850 176.850 175.124 1.726 RESID 201 (R): CA 55.340 55.340 55.435 -0.095 RESID 201 (R): CB 27.020 27.020 31.830 -4.810 RESID 201 (R): H 8.370 8.370 8.088 0.282 RESID 202 (K): N 118.540 118.540 126.918 -8.378 RESID 202 (K): HA 4.010 4.010 4.230 -0.220 RESID 202 (K): C 176.090 176.090 175.939 0.151 RESID 202 (K): CA 56.960 56.960 56.248 0.712 RESID 202 (K): CB 30.590 30.590 31.297 -0.707 RESID 202 (K): H 7.940 7.940 8.494 -0.554 RESID 203 (S): N 113.880 113.880 117.553 -3.673 RESID 203 (S): HA 4.320 4.320 4.415 -0.095 RESID 203 (S): C 172.900 172.900 172.387 0.513 RESID 203 (S): CA 57.870 57.870 58.365 -0.495 RESID 203 (S): CB 61.700 61.700 62.248 -0.548 RESID 203 (S): H 7.700 7.700 7.850 -0.150 RESID 204 (R): HA 4.240 4.240 4.244 -0.004 RESID 204 (R): C 174.810 174.810 175.106 -0.296 RESID 204 (R): CA 54.270 54.270 55.798 -1.528 RESID 204 (R): CB 28.700 28.700 31.020 -2.320 RESID 205 (G): N 125.950 125.950 108.556 17.394 RESID 205 (G): HA 4.400 4.400 4.485 -0.085 RESID 205 (G): C 171.910 171.910 175.625 -3.715 RESID 205 (G): CA 43.570 43.570 44.683 -1.113 RESID 205 (G): CB 28.340 28.340 29.088 -0.748 RESID 205 (G): H 7.930 7.930 8.463 -0.533 RESID 206 (N): N 118.380 118.380 125.050 -6.670 RESID 206 (N): HA 4.760 4.760 4.712 0.048 RESID 206 (N): C 173.810 173.810 177.108 -3.298 RESID 206 (N): CA 51.430 51.430 54.254 -2.824 RESID 206 (N): CB 37.090 37.090 38.610 -1.520 RESID 206 (N): H 8.330 8.330 9.012 -0.682 RESID 207 (T): N 119.850 119.850 120.809 -0.959 RESID 207 (T): HA 4.270 4.270 4.213 0.057 RESID 207 (T): C 172.560 172.560 176.582 -4.022 RESID 207 (T): CA 60.420 60.420 65.160 -4.740 RESID 207 (T): CB 67.750 67.750 67.903 -0.153 RESID 207 (T): H 7.830 7.830 8.653 -0.823 RESID 208 (D): N 121.180 121.180 118.117 3.063 RESID 208 (D): HA 4.550 4.550 4.642 -0.092 RESID 208 (D): C 174.170 174.170 176.243 -2.073 RESID 208 (D): CA 52.670 52.670 58.190 -5.520 RESID 208 (D): CB 39.120 39.120 37.937 1.183 RESID 208 (D): H 8.350 8.350 8.180 0.170 RESID 209 (N): HA 4.600 4.600 4.449 0.151 RESID 209 (N): C 173.670 173.670 177.409 -3.739 RESID 209 (N): CA 52.110 52.110 56.129 -4.019 RESID 209 (N): CB 36.730 36.730 37.887 -1.157 RESID 210 (K): N 120.380 120.380 116.988 3.392 RESID 210 (K): HA 4.270 4.270 3.957 0.313 RESID 210 (K): C 174.910 174.910 178.903 -3.993 RESID 210 (K): CA 54.900 54.900 60.089 -5.189 RESID 210 (K): CB 30.670 30.670 31.851 -1.181 RESID 210 (K): H 8.210 8.210 7.875 0.335 RESID 211 (E): N 120.740 120.740 120.822 -0.082 RESID 211 (E): HA 4.070 4.070 4.021 0.049 RESID 211 (E): C 174.810 174.810 179.118 -4.308 RESID 211 (E): CA 55.940 55.940 59.748 -3.808 RESID 211 (E): CB 27.700 27.700 29.141 -1.441 RESID 211 (E): H 8.380 8.380 8.586 -0.206 RESID 212 (Y): N 119.430 119.430 118.534 0.896 RESID 212 (Y): HA 4.380 4.380 4.226 0.154 RESID 212 (Y): C 174.830 174.830 178.357 -3.527 RESID 212 (Y): CA 57.420 57.420 61.088 -3.668 RESID 212 (Y): CB 36.530 36.530 38.229 -1.699 RESID 212 (Y): H 7.940 7.940 8.440 -0.500 RESID 213 (A): N 121.810 121.810 120.117 1.693 RESID 213 (A): HA 4.260 4.260 3.874 0.386 RESID 213 (A): C 176.630 176.630 179.956 -3.326 RESID 213 (A): CA 51.990 51.990 55.449 -3.459 RESID 213 (A): CB 16.450 16.450 18.628 -2.178 RESID 213 (A): H 7.920 7.920 8.255 -0.335 RESID 214 (V): N 121.430 121.430 119.084 2.346 RESID 214 (V): HA 3.470 3.470 3.548 -0.078 RESID 214 (V): C 174.980 174.980 177.829 -2.849 RESID 214 (V): CA 64.190 64.190 66.327 -2.137 RESID 214 (V): CB 29.820 29.820 31.264 -1.444 RESID 214 (V): H 8.680 8.680 8.653 0.027 RESID 215 (N): N 117.460 117.460 118.081 -0.621 RESID 215 (N): HA 4.300 4.300 4.405 -0.105 RESID 215 (N): C 176.320 176.320 177.157 -0.837 RESID 215 (N): CA 54.190 54.190 55.945 -1.755 RESID 215 (N): CB 35.360 35.360 37.694 -2.334 RESID 215 (N): H 8.190 8.190 8.060 0.130 RESID 216 (E): N 119.430 119.430 117.371 2.059 RESID 216 (E): HA 4.000 4.000 4.197 -0.197 RESID 216 (E): C 177.240 177.240 178.959 -1.719 RESID 216 (E): CA 57.180 57.180 58.615 -1.435 RESID 216 (E): CB 28.400 28.400 29.332 -0.933 RESID 216 (E): H 7.730 7.730 8.030 -0.300 RESID 217 (V): N 120.690 120.690 119.336 1.354 RESID 217 (V): HA 3.530 3.530 3.901 -0.371 RESID 217 (V): C 174.990 174.990 178.403 -3.413 RESID 217 (V): CA 64.310 64.310 64.956 -0.646 RESID 217 (V): CB 29.640 29.640 31.206 -1.565 RESID 217 (V): H 7.820 7.820 8.338 -0.518 RESID 218 (V): N 117.010 117.010 115.202 1.808 RESID 218 (V): HA 3.500 3.500 3.839 -0.339 RESID 218 (V): C 175.200 175.200 176.645 -1.445 RESID 218 (V): CA 64.960 64.960 65.248 -0.288 RESID 218 (V): CB 29.710 29.710 31.647 -1.937 RESID 218 (V): H 8.260 8.260 7.849 0.411 RESID 219 (A): N 120.360 120.360 117.949 2.411 RESID 219 (A): HA 3.930 3.930 4.281 -0.351 RESID 219 (A): C 178.310 178.310 177.908 0.402 RESID 219 (A): CA 53.040 53.040 51.703 1.337 RESID 219 (A): CB 16.280 16.280 19.034 -2.754 RESID 219 (A): H 7.490 7.490 7.331 0.159 RESID 220 (G): N 124.250 124.250 109.235 15.015 RESID 220 (G): HA 4.250 4.250 4.352 -0.102 RESID 220 (G): C 172.880 172.880 174.767 -1.887 RESID 220 (G): CA 44.130 44.130 44.146 -0.016 RESID 220 (G): CB 29.290 29.290 29.030 0.260 RESID 220 (G): H 7.640 7.640 7.505 0.135 RESID 221 (I): N 119.940 119.940 125.777 -5.837 RESID 221 (I): HA 3.290 3.290 4.215 -0.925 RESID 221 (I): C 175.100 175.100 174.987 0.113 RESID 221 (I): CA 64.070 64.070 60.716 3.354 RESID 221 (I): CB 35.260 35.260 37.880 -2.620 RESID 221 (I): H 8.130 8.130 8.040 0.090 RESID 222 (K): HA 3.430 3.430 4.456 -1.026 RESID 222 (K): C 175.280 175.280 175.324 -0.044 RESID 222 (K): CA 59.270 59.270 56.309 2.961 RESID 222 (K): CB 30.670 30.670 30.817 -0.147 RESID 223 (E): N 116.150 116.150 120.345 -4.195 RESID 223 (E): HA 4.150 4.150 4.464 -0.314 RESID 223 (E): C 177.330 177.330 175.916 1.414 RESID 223 (E): CA 57.180 57.180 54.713 2.467 RESID 223 (E): CB 27.670 27.670 30.990 -3.320 RESID 223 (E): H 7.830 7.830 8.122 -0.292 RESID 224 (Y): N 119.760 119.760 121.534 -1.774 RESID 224 (Y): HA 4.480 4.480 4.527 -0.047 RESID 224 (Y): C 175.680 175.680 175.483 0.197 RESID 224 (Y): CA 57.520 57.520 58.078 -0.558 RESID 224 (Y): CB 36.940 36.940 39.157 -2.217 RESID 224 (Y): H 8.630 8.630 8.386 0.244 RESID 225 (F): N 120.090 120.090 128.621 -8.531 RESID 225 (F): HA 3.410 3.410 4.403 -0.993 RESID 225 (F): C 173.930 173.930 174.973 -1.043 RESID 225 (F): CA 61.600 61.600 58.836 2.764 RESID 225 (F): CB 36.590 36.590 39.047 -2.457 RESID 225 (F): H 9.220 9.220 8.801 0.419 RESID 226 (N): N 115.010 115.010 124.492 -9.482 RESID 226 (N): HA 4.470 4.470 4.868 -0.398 RESID 226 (N): C 176.630 176.630 173.561 3.069 RESID 226 (N): CA 54.160 54.160 51.595 2.565 RESID 226 (N): CB 35.800 35.800 41.205 -5.405 RESID 226 (N): H 8.210 8.210 8.384 -0.174 RESID 227 (V): N 115.120 115.120 117.503 -2.383 RESID 227 (V): HA 4.300 4.300 4.533 -0.233 RESID 227 (V): C 174.960 174.960 173.935 1.025 RESID 227 (V): CA 61.320 61.320 58.412 2.908 RESID 227 (V): CB 30.670 30.670 30.963 -0.293 RESID 227 (V): H 7.430 7.430 7.960 -0.530 RESID 228 (M): HA 4.000 4.000 4.468 -0.468 RESID 228 (M): C 176.270 176.270 176.074 0.196 RESID 228 (M): CA 54.030 54.030 55.238 -1.208 RESID 228 (M): CB 31.510 31.510 33.606 -2.096 RESID 229 (L): N 122.180 122.180 123.455 -1.275 RESID 229 (L): HA 3.150 3.150 4.086 -0.936 RESID 229 (L): C 176.070 176.070 178.219 -2.149 RESID 229 (L): CA 55.860 55.860 57.222 -1.363 RESID 229 (L): CB 36.340 36.340 41.843 -5.503 RESID 229 (L): H 7.890 7.890 8.551 -0.661 RESID 230 (G): N 118.390 118.390 106.768 11.622 RESID 230 (G): HA 4.090 4.090 4.193 -0.103 RESID 230 (G): C 173.070 173.070 175.418 -2.348 RESID 230 (G): CA 43.150 43.150 46.972 -3.822 RESID 230 (G): CB 26.780 26.780 29.138 -2.358 RESID 230 (G): H 8.350 8.350 8.821 -0.471 RESID 231 (T): N 124.790 124.790 112.564 12.226 RESID 231 (T): HA 4.280 4.280 4.556 -0.276 RESID 231 (T): C 173.260 173.260 175.652 -2.392 RESID 231 (T): CA 60.030 60.030 62.904 -2.874 RESID 231 (T): CB 68.540 68.540 70.561 -2.021 RESID 231 (T): H 7.040 7.040 7.976 -0.936 RESID 232 (Q): N 114.740 114.740 118.324 -3.584 RESID 232 (Q): HA 5.090 5.090 4.384 0.706 RESID 232 (Q): C 175.790 175.790 174.380 1.410 RESID 232 (Q): CA 53.650 53.650 55.810 -2.160 RESID 232 (Q): CB 30.520 30.520 29.560 0.960 RESID 232 (Q): H 8.110 8.110 7.896 0.214 RESID 233 (L): N 112.480 112.480 130.362 -17.882 RESID 233 (L): HA 4.460 4.460 4.273 0.187 RESID 233 (L): C 172.610 172.610 178.227 -5.617 RESID 233 (L): CA 52.460 52.460 54.808 -2.348 RESID 233 (L): CB 39.140 39.140 40.704 -1.564 RESID 233 (L): H 6.980 6.980 8.840 -1.860 RESID 234 (L): N 115.860 115.860 123.973 -8.113 RESID 234 (L): HA 4.510 4.510 4.181 0.329 RESID 234 (L): C 178.330 178.330 177.303 1.027 RESID 234 (L): CA 51.900 51.900 56.995 -5.095 RESID 234 (L): CB 40.950 40.950 42.229 -1.279 RESID 234 (L): H 7.560 7.560 8.165 -0.605 RESID 235 (Y): N 125.850 125.850 124.397 1.453 RESID 235 (Y): HA 4.790 4.790 4.623 0.167 RESID 235 (Y): C 176.260 176.260 174.319 1.941 RESID 235 (Y): CA 57.750 57.750 58.606 -0.856 RESID 235 (Y): CB 37.100 37.100 36.757 0.343 RESID 235 (Y): H 9.750 9.750 8.192 1.558 RESID 236 (K): N 123.880 123.880 124.170 -0.290 RESID 236 (K): HA 3.930 3.930 4.700 -0.770 RESID 236 (K): C 178.280 178.280 174.364 3.916 RESID 236 (K): CA 59.210 59.210 56.564 2.646 RESID 236 (K): CB 30.430 30.430 34.049 -3.619 RESID 236 (K): H 9.340 9.340 7.618 1.722 RESID 237 (F): N 117.150 117.150 120.506 -3.356 RESID 237 (F): HA 4.460 4.460 5.086 -0.626 RESID 237 (F): C 173.930 173.930 173.986 -0.056 RESID 237 (F): CA 58.510 58.510 56.027 2.483 RESID 237 (F): CB 38.370 38.370 39.455 -1.085 RESID 237 (F): H 9.120 9.120 8.028 1.092 RESID 238 (E): HA 4.160 4.160 4.375 -0.215 RESID 238 (E): C 175.650 175.650 175.819 -0.169 RESID 238 (E): CA 55.070 55.070 56.359 -1.289 RESID 238 (E): CB 31.540 31.540 30.261 1.279 RESID 239 (R): N 120.330 120.330 119.338 0.992 RESID 239 (R): HA 4.250 4.250 4.250 -0.000 RESID 239 (R): C 174.490 174.490 174.758 -0.268 RESID 239 (R): CA 60.410 60.410 55.380 5.030 RESID 239 (R): H 7.980 7.980 8.004 -0.024 RESID 240 (P): N 115.390 115.390 115.693 -0.303 RESID 240 (P): HA 4.360 4.360 4.664 -0.304 RESID 240 (P): C 176.330 176.330 176.483 -0.153 RESID 240 (P): CA 64.400 64.400 62.737 1.663 RESID 240 (P): CB 62.240 62.240 64.344 -2.103 RESID 240 (P): H 8.090 8.090 8.268 -0.178 N HA C CA CB H RESID 202 (K): -8.378 -0.220 0.151 0.712 -0.707 -0.554 RESID 203 (S): -3.673 -0.095 0.513 -0.495 -0.548 -0.150 RESID 204 (R): ----- -0.004 -0.296 -1.528 -2.320 ----- RESID 205 (G): 17.394 -0.085 -3.715 -1.113 -0.748 -0.533 RESID 206 (N): -6.670 0.048 -3.298 -2.824 -1.520 -0.682 RESID 207 (T): -0.959 0.057 -4.022 -4.740 -0.153 -0.823 RESID 208 (D): 3.063 -0.092 -2.073 -5.520 1.183 0.170 RESID 209 (N): ----- 0.151 -3.739 -4.019 -1.157 ----- RESID 210 (K): 3.392 0.313 -3.993 -5.189 -1.181 0.335 RESID 211 (E): -0.082 0.049 -4.308 -3.808 -1.441 -0.206 RESID 212 (Y): 0.896 0.154 -3.527 -3.668 -1.699 -0.500 RESID 213 (A): 1.693 0.386 -3.326 -3.459 -2.178 -0.335 RESID 214 (V): 2.346 -0.078 -2.849 -2.137 -1.444 0.027 RESID 215 (N): -0.621 -0.105 -0.837 -1.755 -2.334 0.130 RESID 216 (E): 2.059 -0.197 -1.719 -1.435 -0.933 -0.300 RESID 217 (V): 1.354 -0.371 -3.413 -0.646 -1.565 -0.518 RESID 218 (V): 1.808 -0.339 -1.445 -0.288 -1.937 0.411 RESID 219 (A): 2.411 -0.351 0.402 1.337 -2.754 0.159 RESID 220 (G): 15.015 -0.102 -1.887 -0.016 0.260 0.135 RESID 221 (I): -5.837 -0.925 0.113 3.354 -2.620 0.090 RESID 222 (K): ----- -1.026 -0.044 2.961 -0.147 ----- RESID 223 (E): -4.195 -0.314 1.414 2.467 -3.320 -0.292 RESID 224 (Y): -1.774 -0.047 0.197 -0.558 -2.217 0.244 RESID 225 (F): -8.531 -0.993 -1.043 2.764 -2.457 0.419 RESID 226 (N): -9.482 -0.398 3.069 2.565 -5.405 -0.174 RESID 227 (V): -2.383 -0.233 1.025 2.908 -0.293 -0.530 RESID 228 (M): ----- -0.468 0.196 -1.208 -2.096 ----- RESID 229 (L): -1.275 -0.936 -2.149 -1.363 -5.503 -0.661 RESID 230 (G): 11.622 -0.103 -2.348 -3.822 -2.358 -0.471 RESID 231 (T): 12.226 -0.276 -2.392 -2.874 -2.021 -0.936 RESID 232 (Q): -3.584 0.706 1.410 -2.160 0.960 0.214 RESID 233 (L): -17.882 0.187 -5.617 -2.348 -1.564 -1.860 RESID 234 (L): -8.113 0.329 1.027 -5.095 -1.279 -0.605 RESID 235 (Y): 1.453 0.167 1.941 -0.856 0.343 1.558 RESID 236 (K): -0.290 -0.770 3.916 2.646 -3.619 1.722 RESID 237 (F): -3.356 -0.626 -0.056 2.483 -1.085 1.092 RESID 238 (E): ----- -0.215 -0.169 -1.289 1.279 ----- RESID 239 (R): 0.992 -0.000 -0.268 5.030 ----- -0.024 RESID 240 (P): -0.303 -0.304 -0.153 1.663 -2.103 -0.178 DATA CS_STAT_INFO N RMS: 6.289 ppm Count: 65 Average Difference: 0.893 +/- 6.274 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 82 Average Difference: 0.200 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.271 ppm Count: 79 Average Difference: 1.470 +/- 1.742 ppm DATA CS_STAT_INFO CA RMS: 2.439 ppm Count: 80 Average Difference: 1.341 +/- 2.051 ppm DATA CS_STAT_INFO CB RMS: 2.064 ppm Count: 74 Average Difference: 1.581 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 65 Average Difference: 0.100 +/- 0.622 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 121.699 -2.369 RESID 201 (R): HA 3.560 3.560 4.654 -1.094 RESID 201 (R): C 176.850 176.850 174.717 2.133 RESID 201 (R): CA 55.340 55.340 55.643 -0.303 RESID 201 (R): CB 27.020 27.020 31.710 -4.691 RESID 201 (R): H 8.370 8.370 8.258 0.112 RESID 202 (K): N 118.540 118.540 126.869 -8.329 RESID 202 (K): HA 4.010 4.010 4.389 -0.379 RESID 202 (K): C 176.090 176.090 174.815 1.275 RESID 202 (K): CA 56.960 56.960 55.632 1.328 RESID 202 (K): CB 30.590 30.590 33.806 -3.216 RESID 202 (K): H 7.940 7.940 8.009 -0.069 RESID 203 (S): N 113.880 113.880 124.393 -10.513 RESID 203 (S): HA 4.320 4.320 4.659 -0.339 RESID 203 (S): C 172.900 172.900 172.750 0.150 RESID 203 (S): CA 57.870 57.870 55.201 2.669 RESID 203 (S): CB 61.700 61.700 61.977 -0.277 RESID 203 (S): H 7.700 7.700 8.271 -0.571 RESID 204 (R): HA 4.240 4.240 4.320 -0.080 RESID 204 (R): C 174.810 174.810 174.980 -0.170 RESID 204 (R): CA 54.270 54.270 55.620 -1.350 RESID 204 (R): CB 28.700 28.700 30.654 -1.954 RESID 205 (G): N 125.950 125.950 108.204 17.746 RESID 205 (G): HA 4.400 4.400 4.398 0.002 RESID 205 (G): C 171.910 171.910 174.996 -3.086 RESID 205 (G): CA 43.570 43.570 44.657 -1.087 RESID 205 (G): CB 28.340 28.340 29.149 -0.809 RESID 205 (G): H 7.930 7.930 8.289 -0.359 RESID 206 (N): N 118.380 118.380 120.364 -1.984 RESID 206 (N): HA 4.760 4.760 4.923 -0.163 RESID 206 (N): C 173.810 173.810 177.455 -3.645 RESID 206 (N): CA 51.430 51.430 54.519 -3.089 RESID 206 (N): CB 37.090 37.090 38.028 -0.938 RESID 206 (N): H 8.330 8.330 8.907 -0.577 RESID 207 (T): N 119.850 119.850 120.107 -0.257 RESID 207 (T): HA 4.270 4.270 4.049 0.221 RESID 207 (T): C 172.560 172.560 176.756 -4.196 RESID 207 (T): CA 60.420 60.420 65.243 -4.823 RESID 207 (T): CB 67.750 67.750 68.138 -0.387 RESID 207 (T): H 7.830 7.830 8.547 -0.717 RESID 208 (D): N 121.180 121.180 117.570 3.610 RESID 208 (D): HA 4.550 4.550 4.645 -0.095 RESID 208 (D): C 174.170 174.170 176.328 -2.158 RESID 208 (D): CA 52.670 52.670 58.150 -5.480 RESID 208 (D): CB 39.120 39.120 37.900 1.220 RESID 208 (D): H 8.350 8.350 8.541 -0.191 RESID 209 (N): HA 4.600 4.600 4.500 0.100 RESID 209 (N): C 173.670 173.670 177.632 -3.962 RESID 209 (N): CA 52.110 52.110 56.153 -4.043 RESID 209 (N): CB 36.730 36.730 38.045 -1.315 RESID 210 (K): N 120.380 120.380 117.099 3.281 RESID 210 (K): HA 4.270 4.270 4.069 0.201 RESID 210 (K): C 174.910 174.910 178.806 -3.896 RESID 210 (K): CA 54.900 54.900 60.681 -5.781 RESID 210 (K): CB 30.670 30.670 32.361 -1.692 RESID 210 (K): H 8.210 8.210 8.640 -0.430 RESID 211 (E): N 120.740 120.740 121.250 -0.510 RESID 211 (E): HA 4.070 4.070 4.079 -0.009 RESID 211 (E): C 174.810 174.810 179.375 -4.565 RESID 211 (E): CA 55.940 55.940 60.012 -4.072 RESID 211 (E): CB 27.700 27.700 29.608 -1.908 RESID 211 (E): H 8.380 8.380 8.228 0.152 RESID 212 (Y): N 119.430 119.430 119.163 0.267 RESID 212 (Y): HA 4.380 4.380 4.212 0.168 RESID 212 (Y): C 174.830 174.830 178.488 -3.658 RESID 212 (Y): CA 57.420 57.420 60.995 -3.575 RESID 212 (Y): CB 36.530 36.530 38.189 -1.659 RESID 212 (Y): H 7.940 7.940 8.767 -0.827 RESID 213 (A): N 121.810 121.810 120.509 1.301 RESID 213 (A): HA 4.260 4.260 3.995 0.265 RESID 213 (A): C 176.630 176.630 179.565 -2.935 RESID 213 (A): CA 51.990 51.990 55.194 -3.204 RESID 213 (A): CB 16.450 16.450 18.696 -2.246 RESID 213 (A): H 7.920 7.920 7.946 -0.026 RESID 214 (V): N 121.430 121.430 118.958 2.472 RESID 214 (V): HA 3.470 3.470 3.540 -0.070 RESID 214 (V): C 174.980 174.980 177.658 -2.678 RESID 214 (V): CA 64.190 64.190 66.415 -2.225 RESID 214 (V): CB 29.820 29.820 31.222 -1.402 RESID 214 (V): H 8.680 8.680 8.620 0.060 RESID 215 (N): N 117.460 117.460 118.313 -0.853 RESID 215 (N): HA 4.300 4.300 4.414 -0.114 RESID 215 (N): C 176.320 176.320 177.247 -0.927 RESID 215 (N): CA 54.190 54.190 55.926 -1.736 RESID 215 (N): CB 35.360 35.360 37.637 -2.277 RESID 215 (N): H 8.190 8.190 8.133 0.057 RESID 216 (E): N 119.430 119.430 117.411 2.019 RESID 216 (E): HA 4.000 4.000 4.143 -0.143 RESID 216 (E): C 177.240 177.240 178.927 -1.687 RESID 216 (E): CA 57.180 57.180 58.782 -1.602 RESID 216 (E): CB 28.400 28.400 29.099 -0.699 RESID 216 (E): H 7.730 7.730 7.978 -0.248 RESID 217 (V): N 120.690 120.690 119.127 1.563 RESID 217 (V): HA 3.530 3.530 3.885 -0.355 RESID 217 (V): C 174.990 174.990 178.358 -3.368 RESID 217 (V): CA 64.310 64.310 64.978 -0.668 RESID 217 (V): CB 29.640 29.640 31.175 -1.535 RESID 217 (V): H 7.820 7.820 7.878 -0.058 RESID 218 (V): N 117.010 117.010 116.810 0.200 RESID 218 (V): HA 3.500 3.500 3.897 -0.397 RESID 218 (V): C 175.200 175.200 176.682 -1.482 RESID 218 (V): CA 64.960 64.960 65.088 -0.128 RESID 218 (V): CB 29.710 29.710 31.775 -2.065 RESID 218 (V): H 8.260 8.260 7.788 0.472 RESID 219 (A): N 120.360 120.360 118.579 1.781 RESID 219 (A): HA 3.930 3.930 4.381 -0.451 RESID 219 (A): C 178.310 178.310 176.946 1.364 RESID 219 (A): CA 53.040 53.040 51.327 1.713 RESID 219 (A): CB 16.280 16.280 18.970 -2.690 RESID 219 (A): H 7.490 7.490 7.385 0.105 RESID 220 (G): N 124.250 124.250 109.097 15.153 RESID 220 (G): HA 4.250 4.250 4.544 -0.294 RESID 220 (G): C 172.880 172.880 174.231 -1.351 RESID 220 (G): CA 44.130 44.130 44.378 -0.248 RESID 220 (G): CB 29.290 29.290 30.387 -1.097 RESID 220 (G): H 7.640 7.640 7.572 0.068 RESID 221 (I): N 119.940 119.940 123.289 -3.349 RESID 221 (I): HA 3.290 3.290 4.532 -1.242 RESID 221 (I): C 175.100 175.100 175.113 -0.013 RESID 221 (I): CA 64.070 64.070 60.813 3.256 RESID 221 (I): CB 35.260 35.260 37.914 -2.654 RESID 221 (I): H 8.130 8.130 8.531 -0.401 RESID 222 (K): HA 3.430 3.430 4.254 -0.824 RESID 222 (K): C 175.280 175.280 176.237 -0.957 RESID 222 (K): CA 59.270 59.270 57.712 1.558 RESID 222 (K): CB 30.670 30.670 32.318 -1.648 RESID 223 (E): N 116.150 116.150 110.827 5.323 RESID 223 (E): HA 4.150 4.150 3.990 0.160 RESID 223 (E): C 177.330 177.330 175.234 2.096 RESID 223 (E): CA 57.180 57.180 57.625 -0.445 RESID 223 (E): CB 27.670 27.670 29.057 -1.387 RESID 223 (E): H 7.830 7.830 8.167 -0.337 RESID 224 (Y): N 119.760 119.760 120.016 -0.256 RESID 224 (Y): HA 4.480 4.480 4.833 -0.353 RESID 224 (Y): C 175.680 175.680 174.414 1.266 RESID 224 (Y): CA 57.520 57.520 57.287 0.233 RESID 224 (Y): CB 36.940 36.940 40.331 -3.391 RESID 224 (Y): H 8.630 8.630 7.712 0.918 RESID 225 (F): N 120.090 120.090 126.349 -6.259 RESID 225 (F): HA 3.410 3.410 4.434 -1.024 RESID 225 (F): C 173.930 173.930 174.627 -0.697 RESID 225 (F): CA 61.600 61.600 59.001 2.599 RESID 225 (F): CB 36.590 36.590 39.677 -3.087 RESID 225 (F): H 9.220 9.220 8.657 0.563 RESID 226 (N): N 115.010 115.010 123.788 -8.778 RESID 226 (N): HA 4.470 4.470 4.707 -0.237 RESID 226 (N): C 176.630 176.630 173.133 3.497 RESID 226 (N): CA 54.160 54.160 51.241 2.919 RESID 226 (N): CB 35.800 35.800 41.446 -5.646 RESID 226 (N): H 8.210 8.210 8.196 0.014 RESID 227 (V): N 115.120 115.120 121.916 -6.796 RESID 227 (V): HA 4.300 4.300 4.282 0.018 RESID 227 (V): C 174.960 174.960 174.812 0.148 RESID 227 (V): CA 61.320 61.320 59.411 1.909 RESID 227 (V): CB 30.670 30.670 31.423 -0.753 RESID 227 (V): H 7.430 7.430 8.281 -0.851 RESID 228 (M): HA 4.000 4.000 4.407 -0.407 RESID 228 (M): C 176.270 176.270 176.229 0.041 RESID 228 (M): CA 54.030 54.030 55.499 -1.469 RESID 228 (M): CB 31.510 31.510 33.576 -2.066 RESID 229 (L): N 122.180 122.180 122.565 -0.385 RESID 229 (L): HA 3.150 3.150 3.986 -0.836 RESID 229 (L): C 176.070 176.070 178.787 -2.717 RESID 229 (L): CA 55.860 55.860 57.806 -1.946 RESID 229 (L): CB 36.340 36.340 41.375 -5.035 RESID 229 (L): H 7.890 7.890 8.593 -0.703 RESID 230 (G): N 118.390 118.390 106.885 11.505 RESID 230 (G): HA 4.090 4.090 4.202 -0.112 RESID 230 (G): C 173.070 173.070 175.551 -2.481 RESID 230 (G): CA 43.150 43.150 46.904 -3.754 RESID 230 (G): CB 26.780 26.780 28.730 -1.950 RESID 230 (G): H 8.350 8.350 8.863 -0.513 RESID 231 (T): N 124.790 124.790 112.424 12.366 RESID 231 (T): HA 4.280 4.280 4.453 -0.173 RESID 231 (T): C 173.260 173.260 176.340 -3.080 RESID 231 (T): CA 60.030 60.030 63.523 -3.493 RESID 231 (T): CB 68.540 68.540 70.534 -1.994 RESID 231 (T): H 7.040 7.040 7.592 -0.552 RESID 232 (Q): N 114.740 114.740 116.285 -1.545 RESID 232 (Q): HA 5.090 5.090 4.309 0.781 RESID 232 (Q): C 175.790 175.790 175.562 0.228 RESID 232 (Q): CA 53.650 53.650 55.838 -2.188 RESID 232 (Q): CB 30.520 30.520 30.399 0.121 RESID 232 (Q): H 8.110 8.110 7.777 0.333 RESID 233 (L): N 112.480 112.480 122.335 -9.855 RESID 233 (L): HA 4.460 4.460 4.018 0.442 RESID 233 (L): C 172.610 172.610 177.611 -5.001 RESID 233 (L): CA 52.460 52.460 55.913 -3.453 RESID 233 (L): CB 39.140 39.140 41.204 -2.064 RESID 233 (L): H 6.980 6.980 7.966 -0.986 RESID 234 (L): N 115.860 115.860 123.257 -7.397 RESID 234 (L): HA 4.510 4.510 4.109 0.401 RESID 234 (L): C 178.330 178.330 177.316 1.014 RESID 234 (L): CA 51.900 51.900 56.919 -5.019 RESID 234 (L): CB 40.950 40.950 42.597 -1.647 RESID 234 (L): H 7.560 7.560 8.427 -0.867 RESID 235 (Y): N 125.850 125.850 120.530 5.320 RESID 235 (Y): HA 4.790 4.790 4.599 0.191 RESID 235 (Y): C 176.260 176.260 173.724 2.536 RESID 235 (Y): CA 57.750 57.750 57.972 -0.222 RESID 235 (Y): CB 37.100 37.100 38.735 -1.635 RESID 235 (Y): H 9.750 9.750 7.691 2.059 RESID 236 (K): N 123.880 123.880 125.843 -1.963 RESID 236 (K): HA 3.930 3.930 4.653 -0.723 RESID 236 (K): C 178.280 178.280 175.400 2.880 RESID 236 (K): CA 59.210 59.210 55.617 3.594 RESID 236 (K): CB 30.430 30.430 33.948 -3.518 RESID 236 (K): H 9.340 9.340 8.375 0.965 RESID 237 (F): N 117.150 117.150 123.670 -6.520 RESID 237 (F): HA 4.460 4.460 4.755 -0.295 RESID 237 (F): C 173.930 173.930 175.746 -1.816 RESID 237 (F): CA 58.510 58.510 56.387 2.123 RESID 237 (F): CB 38.370 38.370 38.776 -0.406 RESID 237 (F): H 9.120 9.120 8.445 0.675 RESID 238 (E): HA 4.160 4.160 4.255 -0.095 RESID 238 (E): C 175.650 175.650 176.291 -0.641 RESID 238 (E): CA 55.070 55.070 56.708 -1.638 RESID 238 (E): CB 31.540 31.540 30.307 1.233 RESID 239 (R): N 120.330 120.330 119.690 0.640 RESID 239 (R): HA 4.250 4.250 4.236 0.014 RESID 239 (R): C 174.490 174.490 174.973 -0.483 RESID 239 (R): CA 60.410 60.410 55.437 4.973 RESID 239 (R): H 7.980 7.980 8.040 -0.060 RESID 240 (P): N 115.390 115.390 117.308 -1.918 RESID 240 (P): HA 4.360 4.360 4.799 -0.439 RESID 240 (P): C 176.330 176.330 176.066 0.264 RESID 240 (P): CA 64.400 64.400 63.401 0.999 RESID 240 (P): CB 62.240 62.240 63.303 -1.062 RESID 240 (P): H 8.090 8.090 8.531 -0.441 N HA C CA CB H RESID 202 (K): -8.329 -0.379 1.275 1.328 -3.216 -0.069 RESID 203 (S): -10.513 -0.339 0.150 2.669 -0.277 -0.571 RESID 204 (R): ----- -0.080 -0.170 -1.350 -1.954 ----- RESID 205 (G): 17.746 0.002 -3.086 -1.087 -0.809 -0.359 RESID 206 (N): -1.984 -0.163 -3.645 -3.089 -0.938 -0.577 RESID 207 (T): -0.257 0.221 -4.196 -4.823 -0.387 -0.717 RESID 208 (D): 3.610 -0.095 -2.158 -5.480 1.220 -0.191 RESID 209 (N): ----- 0.100 -3.962 -4.043 -1.315 ----- RESID 210 (K): 3.281 0.201 -3.896 -5.781 -1.692 -0.430 RESID 211 (E): -0.510 -0.009 -4.565 -4.072 -1.908 0.152 RESID 212 (Y): 0.267 0.168 -3.658 -3.575 -1.659 -0.827 RESID 213 (A): 1.301 0.265 -2.935 -3.204 -2.246 -0.026 RESID 214 (V): 2.472 -0.070 -2.678 -2.225 -1.402 0.060 RESID 215 (N): -0.853 -0.114 -0.927 -1.736 -2.277 0.057 RESID 216 (E): 2.019 -0.143 -1.687 -1.602 -0.699 -0.248 RESID 217 (V): 1.563 -0.355 -3.368 -0.668 -1.535 -0.058 RESID 218 (V): 0.200 -0.397 -1.482 -0.128 -2.065 0.472 RESID 219 (A): 1.781 -0.451 1.364 1.713 -2.690 0.105 RESID 220 (G): 15.153 -0.294 -1.351 -0.248 -1.097 0.068 RESID 221 (I): -3.349 -1.242 -0.013 3.256 -2.654 -0.401 RESID 222 (K): ----- -0.824 -0.957 1.558 -1.648 ----- RESID 223 (E): 5.323 0.160 2.096 -0.445 -1.387 -0.337 RESID 224 (Y): -0.256 -0.353 1.266 0.233 -3.391 0.918 RESID 225 (F): -6.259 -1.024 -0.697 2.599 -3.087 0.563 RESID 226 (N): -8.778 -0.237 3.497 2.919 -5.646 0.014 RESID 227 (V): -6.796 0.018 0.148 1.909 -0.753 -0.851 RESID 228 (M): ----- -0.407 0.041 -1.469 -2.066 ----- RESID 229 (L): -0.385 -0.836 -2.717 -1.946 -5.035 -0.703 RESID 230 (G): 11.505 -0.112 -2.481 -3.754 -1.950 -0.513 RESID 231 (T): 12.366 -0.173 -3.080 -3.493 -1.994 -0.552 RESID 232 (Q): -1.545 0.781 0.228 -2.188 0.121 0.333 RESID 233 (L): -9.855 0.442 -5.001 -3.453 -2.064 -0.986 RESID 234 (L): -7.397 0.401 1.014 -5.019 -1.647 -0.867 RESID 235 (Y): 5.320 0.191 2.536 -0.222 -1.635 2.059 RESID 236 (K): -1.963 -0.723 2.880 3.594 -3.518 0.965 RESID 237 (F): -6.520 -0.295 -1.816 2.123 -0.406 0.675 RESID 238 (E): ----- -0.095 -0.641 -1.638 1.233 ----- RESID 239 (R): 0.640 0.014 -0.483 4.973 ----- -0.060 RESID 240 (P): -1.918 -0.439 0.264 0.999 -1.062 -0.441 DATA CS_STAT_INFO N RMS: 6.302 ppm Count: 65 Average Difference: 0.414 +/- 6.337 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 82 Average Difference: 0.190 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 2.299 ppm Count: 79 Average Difference: 1.499 +/- 1.755 ppm DATA CS_STAT_INFO CA RMS: 2.529 ppm Count: 80 Average Difference: 1.435 +/- 2.096 ppm DATA CS_STAT_INFO CB RMS: 2.173 ppm Count: 74 Average Difference: 1.763 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 65 Average Difference: 0.088 +/- 0.563 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 119.276 0.054 RESID 201 (R): HA 3.560 3.560 4.525 -0.965 RESID 201 (R): C 176.850 176.850 175.395 1.455 RESID 201 (R): CA 55.340 55.340 55.554 -0.214 RESID 201 (R): CB 27.020 27.020 30.478 -3.458 RESID 201 (R): H 8.370 8.370 8.422 -0.052 RESID 202 (K): N 118.540 118.540 124.197 -5.657 RESID 202 (K): HA 4.010 4.010 4.169 -0.159 RESID 202 (K): C 176.090 176.090 176.887 -0.797 RESID 202 (K): CA 56.960 56.960 57.085 -0.125 RESID 202 (K): CB 30.590 30.590 32.843 -2.253 RESID 202 (K): H 7.940 7.940 8.366 -0.426 RESID 203 (S): N 113.880 113.880 122.961 -9.081 RESID 203 (S): HA 4.320 4.320 4.684 -0.364 RESID 203 (S): C 172.900 172.900 172.965 -0.065 RESID 203 (S): CA 57.870 57.870 56.367 1.503 RESID 203 (S): CB 61.700 61.700 62.852 -1.152 RESID 203 (S): H 7.700 7.700 8.418 -0.718 RESID 204 (R): HA 4.240 4.240 4.389 -0.149 RESID 204 (R): C 174.810 174.810 174.870 -0.060 RESID 204 (R): CA 54.270 54.270 55.757 -1.487 RESID 204 (R): CB 28.700 28.700 30.694 -1.994 RESID 205 (G): N 125.950 125.950 108.977 16.973 RESID 205 (G): HA 4.400 4.400 4.314 0.086 RESID 205 (G): C 171.910 171.910 174.352 -2.442 RESID 205 (G): CA 43.570 43.570 44.928 -1.358 RESID 205 (G): CB 28.340 28.340 29.179 -0.839 RESID 205 (G): H 7.930 7.930 8.304 -0.374 RESID 206 (N): N 118.380 118.380 120.912 -2.532 RESID 206 (N): HA 4.760 4.760 4.647 0.113 RESID 206 (N): C 173.810 173.810 177.814 -4.004 RESID 206 (N): CA 51.430 51.430 54.733 -3.303 RESID 206 (N): CB 37.090 37.090 37.870 -0.780 RESID 206 (N): H 8.330 8.330 8.811 -0.481 RESID 207 (T): N 119.850 119.850 120.609 -0.759 RESID 207 (T): HA 4.270 4.270 4.278 -0.008 RESID 207 (T): C 172.560 172.560 176.764 -4.204 RESID 207 (T): CA 60.420 60.420 65.496 -5.076 RESID 207 (T): CB 67.750 67.750 68.079 -0.329 RESID 207 (T): H 7.830 7.830 8.773 -0.943 RESID 208 (D): N 121.180 121.180 118.720 2.460 RESID 208 (D): HA 4.550 4.550 4.548 0.002 RESID 208 (D): C 174.170 174.170 176.185 -2.015 RESID 208 (D): CA 52.670 52.670 58.290 -5.620 RESID 208 (D): CB 39.120 39.120 38.076 1.044 RESID 208 (D): H 8.350 8.350 8.839 -0.489 RESID 209 (N): HA 4.600 4.600 4.512 0.088 RESID 209 (N): C 173.670 173.670 177.316 -3.646 RESID 209 (N): CA 52.110 52.110 55.992 -3.882 RESID 209 (N): CB 36.730 36.730 37.955 -1.225 RESID 210 (K): N 120.380 120.380 117.728 2.652 RESID 210 (K): HA 4.270 4.270 3.975 0.295 RESID 210 (K): C 174.910 174.910 178.856 -3.946 RESID 210 (K): CA 54.900 54.900 60.135 -5.235 RESID 210 (K): CB 30.670 30.670 31.915 -1.244 RESID 210 (K): H 8.210 8.210 8.058 0.152 RESID 211 (E): N 120.740 120.740 119.901 0.839 RESID 211 (E): HA 4.070 4.070 4.003 0.067 RESID 211 (E): C 174.810 174.810 179.434 -4.624 RESID 211 (E): CA 55.940 55.940 59.897 -3.957 RESID 211 (E): CB 27.700 27.700 29.107 -1.407 RESID 211 (E): H 8.380 8.380 8.460 -0.080 RESID 212 (Y): N 119.430 119.430 118.724 0.706 RESID 212 (Y): HA 4.380 4.380 4.260 0.120 RESID 212 (Y): C 174.830 174.830 178.429 -3.599 RESID 212 (Y): CA 57.420 57.420 60.821 -3.401 RESID 212 (Y): CB 36.530 36.530 38.118 -1.589 RESID 212 (Y): H 7.940 7.940 7.608 0.332 RESID 213 (A): N 121.810 121.810 120.753 1.057 RESID 213 (A): HA 4.260 4.260 4.001 0.259 RESID 213 (A): C 176.630 176.630 179.682 -3.052 RESID 213 (A): CA 51.990 51.990 55.443 -3.453 RESID 213 (A): CB 16.450 16.450 18.737 -2.287 RESID 213 (A): H 7.920 7.920 8.387 -0.467 RESID 214 (V): N 121.430 121.430 118.984 2.446 RESID 214 (V): HA 3.470 3.470 3.566 -0.096 RESID 214 (V): C 174.980 174.980 177.721 -2.741 RESID 214 (V): CA 64.190 64.190 66.452 -2.262 RESID 214 (V): CB 29.820 29.820 31.345 -1.525 RESID 214 (V): H 8.680 8.680 8.546 0.134 RESID 215 (N): N 117.460 117.460 118.349 -0.889 RESID 215 (N): HA 4.300 4.300 4.451 -0.151 RESID 215 (N): C 176.320 176.320 176.721 -0.401 RESID 215 (N): CA 54.190 54.190 55.784 -1.594 RESID 215 (N): CB 35.360 35.360 37.928 -2.568 RESID 215 (N): H 8.190 8.190 8.116 0.074 RESID 216 (E): N 119.430 119.430 116.943 2.487 RESID 216 (E): HA 4.000 4.000 4.212 -0.212 RESID 216 (E): C 177.240 177.240 178.879 -1.639 RESID 216 (E): CA 57.180 57.180 58.607 -1.427 RESID 216 (E): CB 28.400 28.400 29.637 -1.237 RESID 216 (E): H 7.730 7.730 8.423 -0.693 RESID 217 (V): N 120.690 120.690 118.848 1.842 RESID 217 (V): HA 3.530 3.530 3.939 -0.409 RESID 217 (V): C 174.990 174.990 178.303 -3.313 RESID 217 (V): CA 64.310 64.310 64.894 -0.584 RESID 217 (V): CB 29.640 29.640 31.141 -1.501 RESID 217 (V): H 7.820 7.820 7.922 -0.102 RESID 218 (V): N 117.010 117.010 115.338 1.672 RESID 218 (V): HA 3.500 3.500 3.888 -0.388 RESID 218 (V): C 175.200 175.200 176.530 -1.330 RESID 218 (V): CA 64.960 64.960 64.696 0.264 RESID 218 (V): CB 29.710 29.710 31.474 -1.764 RESID 218 (V): H 8.260 8.260 7.643 0.617 RESID 219 (A): N 120.360 120.360 118.463 1.897 RESID 219 (A): HA 3.930 3.930 4.313 -0.383 RESID 219 (A): C 178.310 178.310 177.899 0.411 RESID 219 (A): CA 53.040 53.040 51.407 1.633 RESID 219 (A): CB 16.280 16.280 18.922 -2.642 RESID 219 (A): H 7.490 7.490 7.341 0.149 RESID 220 (G): N 124.250 124.250 109.352 14.898 RESID 220 (G): HA 4.250 4.250 4.219 0.031 RESID 220 (G): C 172.880 172.880 174.709 -1.829 RESID 220 (G): CA 44.130 44.130 44.622 -0.492 RESID 220 (G): CB 29.290 29.290 29.001 0.289 RESID 220 (G): H 7.640 7.640 7.469 0.171 RESID 221 (I): N 119.940 119.940 126.390 -6.450 RESID 221 (I): HA 3.290 3.290 4.218 -0.928 RESID 221 (I): C 175.100 175.100 175.002 0.098 RESID 221 (I): CA 64.070 64.070 59.217 4.854 RESID 221 (I): CB 35.260 35.260 37.406 -2.146 RESID 221 (I): H 8.130 8.130 8.004 0.126 RESID 222 (K): HA 3.430 3.430 4.475 -1.045 RESID 222 (K): C 175.280 175.280 175.226 0.054 RESID 222 (K): CA 59.270 59.270 56.458 2.812 RESID 222 (K): CB 30.670 30.670 31.550 -0.880 RESID 223 (E): N 116.150 116.150 121.045 -4.895 RESID 223 (E): HA 4.150 4.150 4.374 -0.224 RESID 223 (E): C 177.330 177.330 176.235 1.095 RESID 223 (E): CA 57.180 57.180 56.405 0.775 RESID 223 (E): CB 27.670 27.670 30.771 -3.101 RESID 223 (E): H 7.830 7.830 8.397 -0.567 RESID 224 (Y): N 119.760 119.760 119.378 0.382 RESID 224 (Y): HA 4.480 4.480 4.740 -0.260 RESID 224 (Y): C 175.680 175.680 174.353 1.327 RESID 224 (Y): CA 57.520 57.520 57.656 -0.136 RESID 224 (Y): CB 36.940 36.940 40.895 -3.955 RESID 224 (Y): H 8.630 8.630 7.964 0.666 RESID 225 (F): N 120.090 120.090 124.065 -3.975 RESID 225 (F): HA 3.410 3.410 4.572 -1.162 RESID 225 (F): C 173.930 173.930 174.466 -0.536 RESID 225 (F): CA 61.600 61.600 59.025 2.575 RESID 225 (F): CB 36.590 36.590 39.398 -2.808 RESID 225 (F): H 9.220 9.220 8.792 0.428 RESID 226 (N): N 115.010 115.010 123.268 -8.258 RESID 226 (N): HA 4.470 4.470 4.729 -0.259 RESID 226 (N): C 176.630 176.630 173.578 3.052 RESID 226 (N): CA 54.160 54.160 51.561 2.599 RESID 226 (N): CB 35.800 35.800 41.909 -6.109 RESID 226 (N): H 8.210 8.210 8.292 -0.082 RESID 227 (V): N 115.120 115.120 122.114 -6.994 RESID 227 (V): HA 4.300 4.300 4.317 -0.017 RESID 227 (V): C 174.960 174.960 174.273 0.687 RESID 227 (V): CA 61.320 61.320 59.362 1.958 RESID 227 (V): CB 30.670 30.670 31.541 -0.871 RESID 227 (V): H 7.430 7.430 8.145 -0.715 RESID 228 (M): HA 4.000 4.000 4.358 -0.358 RESID 228 (M): C 176.270 176.270 176.168 0.102 RESID 228 (M): CA 54.030 54.030 55.216 -1.186 RESID 228 (M): CB 31.510 31.510 33.273 -1.763 RESID 229 (L): N 122.180 122.180 124.317 -2.137 RESID 229 (L): HA 3.150 3.150 3.962 -0.812 RESID 229 (L): C 176.070 176.070 178.678 -2.608 RESID 229 (L): CA 55.860 55.860 57.691 -1.831 RESID 229 (L): CB 36.340 36.340 41.794 -5.454 RESID 229 (L): H 7.890 7.890 8.686 -0.796 RESID 230 (G): N 118.390 118.390 105.854 12.536 RESID 230 (G): HA 4.090 4.090 4.155 -0.065 RESID 230 (G): C 173.070 173.070 175.188 -2.118 RESID 230 (G): CA 43.150 43.150 47.015 -3.865 RESID 230 (G): CB 26.780 26.780 28.621 -1.841 RESID 230 (G): H 8.350 8.350 8.786 -0.436 RESID 231 (T): N 124.790 124.790 113.056 11.734 RESID 231 (T): HA 4.280 4.280 4.475 -0.195 RESID 231 (T): C 173.260 173.260 175.448 -2.188 RESID 231 (T): CA 60.030 60.030 63.058 -3.028 RESID 231 (T): CB 68.540 68.540 69.891 -1.351 RESID 231 (T): H 7.040 7.040 8.327 -1.287 RESID 232 (Q): N 114.740 114.740 117.856 -3.116 RESID 232 (Q): HA 5.090 5.090 4.373 0.717 RESID 232 (Q): C 175.790 175.790 175.789 0.001 RESID 232 (Q): CA 53.650 53.650 56.329 -2.679 RESID 232 (Q): CB 30.520 30.520 29.838 0.682 RESID 232 (Q): H 8.110 8.110 7.756 0.354 RESID 233 (L): N 112.480 112.480 119.834 -7.354 RESID 233 (L): HA 4.460 4.460 4.361 0.099 RESID 233 (L): C 172.610 172.610 175.552 -2.942 RESID 233 (L): CA 52.460 52.460 54.611 -2.151 RESID 233 (L): CB 39.140 39.140 43.793 -4.653 RESID 233 (L): H 6.980 6.980 8.182 -1.202 RESID 234 (L): N 115.860 115.860 126.117 -10.257 RESID 234 (L): HA 4.510 4.510 4.212 0.298 RESID 234 (L): C 178.330 178.330 175.798 2.532 RESID 234 (L): CA 51.900 51.900 56.501 -4.601 RESID 234 (L): CB 40.950 40.950 42.576 -1.626 RESID 234 (L): H 7.560 7.560 7.783 -0.223 RESID 235 (Y): N 125.850 125.850 124.821 1.029 RESID 235 (Y): HA 4.790 4.790 4.649 0.141 RESID 235 (Y): C 176.260 176.260 175.132 1.128 RESID 235 (Y): CA 57.750 57.750 56.550 1.200 RESID 235 (Y): CB 37.100 37.100 40.434 -3.334 RESID 235 (Y): H 9.750 9.750 8.012 1.738 RESID 236 (K): N 123.880 123.880 126.294 -2.414 RESID 236 (K): HA 3.930 3.930 4.168 -0.238 RESID 236 (K): C 178.280 178.280 174.995 3.285 RESID 236 (K): CA 59.210 59.210 56.723 2.487 RESID 236 (K): CB 30.430 30.430 32.279 -1.849 RESID 236 (K): H 9.340 9.340 8.436 0.904 RESID 237 (F): N 117.150 117.150 120.620 -3.470 RESID 237 (F): HA 4.460 4.460 4.868 -0.408 RESID 237 (F): C 173.930 173.930 174.875 -0.945 RESID 237 (F): CA 58.510 58.510 55.279 3.231 RESID 237 (F): CB 38.370 38.370 39.676 -1.306 RESID 237 (F): H 9.120 9.120 8.412 0.708 RESID 238 (E): HA 4.160 4.160 4.224 -0.064 RESID 238 (E): C 175.650 175.650 176.709 -1.059 RESID 238 (E): CA 55.070 55.070 56.961 -1.891 RESID 238 (E): CB 31.540 31.540 29.969 1.571 RESID 239 (R): N 120.330 120.330 124.125 -3.795 RESID 239 (R): HA 4.250 4.250 4.153 0.097 RESID 239 (R): C 174.490 174.490 176.043 -1.553 RESID 239 (R): CA 60.410 60.410 55.815 4.595 RESID 239 (R): H 7.980 7.980 8.522 -0.542 RESID 240 (P): N 115.390 115.390 119.317 -3.927 RESID 240 (P): HA 4.360 4.360 4.442 -0.082 RESID 240 (P): C 176.330 176.330 177.328 -0.998 RESID 240 (P): CA 64.400 64.400 64.423 -0.023 RESID 240 (P): CB 62.240 62.240 63.605 -1.365 RESID 240 (P): H 8.090 8.090 8.180 -0.090 N HA C CA CB H RESID 202 (K): -5.657 -0.159 -0.797 -0.125 -2.253 -0.426 RESID 203 (S): -9.081 -0.364 -0.065 1.503 -1.152 -0.718 RESID 204 (R): ----- -0.149 -0.060 -1.487 -1.994 ----- RESID 205 (G): 16.973 0.086 -2.442 -1.358 -0.839 -0.374 RESID 206 (N): -2.532 0.113 -4.004 -3.303 -0.780 -0.481 RESID 207 (T): -0.759 -0.008 -4.204 -5.076 -0.329 -0.943 RESID 208 (D): 2.460 0.002 -2.015 -5.620 1.044 -0.489 RESID 209 (N): ----- 0.088 -3.646 -3.882 -1.225 ----- RESID 210 (K): 2.652 0.295 -3.946 -5.235 -1.244 0.152 RESID 211 (E): 0.839 0.067 -4.624 -3.957 -1.407 -0.080 RESID 212 (Y): 0.706 0.120 -3.599 -3.401 -1.589 0.332 RESID 213 (A): 1.057 0.259 -3.052 -3.453 -2.287 -0.467 RESID 214 (V): 2.446 -0.096 -2.741 -2.262 -1.525 0.134 RESID 215 (N): -0.889 -0.151 -0.401 -1.594 -2.568 0.074 RESID 216 (E): 2.487 -0.212 -1.639 -1.427 -1.237 -0.693 RESID 217 (V): 1.842 -0.409 -3.313 -0.584 -1.501 -0.102 RESID 218 (V): 1.672 -0.388 -1.330 0.264 -1.764 0.617 RESID 219 (A): 1.897 -0.383 0.411 1.633 -2.642 0.149 RESID 220 (G): 14.898 0.031 -1.829 -0.492 0.289 0.171 RESID 221 (I): -6.450 -0.928 0.098 4.854 -2.146 0.126 RESID 222 (K): ----- -1.045 0.054 2.812 -0.880 ----- RESID 223 (E): -4.895 -0.224 1.095 0.775 -3.101 -0.567 RESID 224 (Y): 0.382 -0.260 1.327 -0.136 -3.955 0.666 RESID 225 (F): -3.975 -1.162 -0.536 2.575 -2.808 0.428 RESID 226 (N): -8.258 -0.259 3.052 2.599 -6.109 -0.082 RESID 227 (V): -6.994 -0.017 0.687 1.958 -0.871 -0.715 RESID 228 (M): ----- -0.358 0.102 -1.186 -1.763 ----- RESID 229 (L): -2.137 -0.812 -2.608 -1.831 -5.454 -0.796 RESID 230 (G): 12.536 -0.065 -2.118 -3.865 -1.841 -0.436 RESID 231 (T): 11.734 -0.195 -2.188 -3.028 -1.351 -1.287 RESID 232 (Q): -3.116 0.717 0.001 -2.679 0.682 0.354 RESID 233 (L): -7.354 0.099 -2.942 -2.151 -4.653 -1.202 RESID 234 (L): -10.257 0.298 2.532 -4.601 -1.626 -0.223 RESID 235 (Y): 1.029 0.141 1.128 1.200 -3.334 1.738 RESID 236 (K): -2.414 -0.238 3.285 2.487 -1.849 0.904 RESID 237 (F): -3.470 -0.408 -0.945 3.231 -1.306 0.708 RESID 238 (E): ----- -0.064 -1.059 -1.891 1.571 ----- RESID 239 (R): -3.795 0.097 -1.553 4.595 ----- -0.542 RESID 240 (P): -3.927 -0.082 -0.998 -0.023 -1.365 -0.090 DATA CS_STAT_INFO N RMS: 5.787 ppm Count: 65 Average Difference: 0.823 +/- 5.772 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 82 Average Difference: 0.166 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 2.217 ppm Count: 79 Average Difference: 1.518 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 2.473 ppm Count: 80 Average Difference: 1.365 +/- 2.075 ppm DATA CS_STAT_INFO CB RMS: 2.213 ppm Count: 74 Average Difference: 1.789 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 65 Average Difference: 0.123 +/- 0.575 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 123.613 -4.283 RESID 201 (R): HA 3.560 3.560 4.502 -0.942 RESID 201 (R): C 176.850 176.850 174.343 2.507 RESID 201 (R): CA 55.340 55.340 55.490 -0.150 RESID 201 (R): CB 27.020 27.020 31.216 -4.196 RESID 201 (R): H 8.370 8.370 8.276 0.094 RESID 202 (K): N 118.540 118.540 127.834 -9.294 RESID 202 (K): HA 4.010 4.010 4.282 -0.272 RESID 202 (K): C 176.090 176.090 175.523 0.567 RESID 202 (K): CA 56.960 56.960 56.599 0.361 RESID 202 (K): CB 30.590 30.590 32.569 -1.979 RESID 202 (K): H 7.940 7.940 8.196 -0.256 RESID 203 (S): N 113.880 113.880 124.122 -10.242 RESID 203 (S): HA 4.320 4.320 4.720 -0.400 RESID 203 (S): C 172.900 172.900 172.775 0.125 RESID 203 (S): CA 57.870 57.870 55.531 2.339 RESID 203 (S): CB 61.700 61.700 62.956 -1.256 RESID 203 (S): H 7.700 7.700 8.374 -0.674 RESID 204 (R): HA 4.240 4.240 4.216 0.024 RESID 204 (R): C 174.810 174.810 174.923 -0.113 RESID 204 (R): CA 54.270 54.270 55.670 -1.400 RESID 204 (R): CB 28.700 28.700 30.661 -1.961 RESID 205 (G): N 125.950 125.950 109.452 16.498 RESID 205 (G): HA 4.400 4.400 4.385 0.015 RESID 205 (G): C 171.910 171.910 173.747 -1.837 RESID 205 (G): CA 43.570 43.570 44.477 -0.907 RESID 205 (G): CB 28.340 28.340 29.721 -1.381 RESID 205 (G): H 7.930 7.930 8.341 -0.411 RESID 206 (N): N 118.380 118.380 120.481 -2.101 RESID 206 (N): HA 4.760 4.760 4.790 -0.030 RESID 206 (N): C 173.810 173.810 177.593 -3.783 RESID 206 (N): CA 51.430 51.430 53.831 -2.401 RESID 206 (N): CB 37.090 37.090 38.041 -0.951 RESID 206 (N): H 8.330 8.330 8.824 -0.494 RESID 207 (T): N 119.850 119.850 121.364 -1.514 RESID 207 (T): HA 4.270 4.270 4.161 0.109 RESID 207 (T): C 172.560 172.560 176.799 -4.239 RESID 207 (T): CA 60.420 60.420 65.403 -4.983 RESID 207 (T): CB 67.750 67.750 68.149 -0.399 RESID 207 (T): H 7.830 7.830 8.542 -0.712 RESID 208 (D): N 121.180 121.180 117.831 3.349 RESID 208 (D): HA 4.550 4.550 4.616 -0.066 RESID 208 (D): C 174.170 174.170 176.881 -2.711 RESID 208 (D): CA 52.670 52.670 58.466 -5.796 RESID 208 (D): CB 39.120 39.120 37.814 1.306 RESID 208 (D): H 8.350 8.350 8.755 -0.405 RESID 209 (N): HA 4.600 4.600 4.460 0.140 RESID 209 (N): C 173.670 173.670 177.605 -3.935 RESID 209 (N): CA 52.110 52.110 56.206 -4.096 RESID 209 (N): CB 36.730 36.730 37.965 -1.236 RESID 210 (K): N 120.380 120.380 117.244 3.136 RESID 210 (K): HA 4.270 4.270 4.048 0.222 RESID 210 (K): C 174.910 174.910 178.821 -3.911 RESID 210 (K): CA 54.900 54.900 60.245 -5.345 RESID 210 (K): CB 30.670 30.670 32.274 -1.604 RESID 210 (K): H 8.210 8.210 8.479 -0.269 RESID 211 (E): N 120.740 120.740 120.796 -0.056 RESID 211 (E): HA 4.070 4.070 4.028 0.042 RESID 211 (E): C 174.810 174.810 179.401 -4.591 RESID 211 (E): CA 55.940 55.940 59.889 -3.950 RESID 211 (E): CB 27.700 27.700 29.595 -1.895 RESID 211 (E): H 8.380 8.380 8.312 0.068 RESID 212 (Y): N 119.430 119.430 119.003 0.427 RESID 212 (Y): HA 4.380 4.380 4.239 0.141 RESID 212 (Y): C 174.830 174.830 178.329 -3.499 RESID 212 (Y): CA 57.420 57.420 61.008 -3.588 RESID 212 (Y): CB 36.530 36.530 38.094 -1.564 RESID 212 (Y): H 7.940 7.940 8.844 -0.904 RESID 213 (A): N 121.810 121.810 120.712 1.098 RESID 213 (A): HA 4.260 4.260 4.048 0.212 RESID 213 (A): C 176.630 176.630 179.464 -2.834 RESID 213 (A): CA 51.990 51.990 55.128 -3.138 RESID 213 (A): CB 16.450 16.450 18.652 -2.202 RESID 213 (A): H 7.920 7.920 7.988 -0.068 RESID 214 (V): N 121.430 121.430 119.596 1.834 RESID 214 (V): HA 3.470 3.470 3.545 -0.075 RESID 214 (V): C 174.980 174.980 177.698 -2.718 RESID 214 (V): CA 64.190 64.190 66.515 -2.325 RESID 214 (V): CB 29.820 29.820 31.256 -1.436 RESID 214 (V): H 8.680 8.680 8.468 0.212 RESID 215 (N): N 117.460 117.460 118.017 -0.557 RESID 215 (N): HA 4.300 4.300 4.452 -0.152 RESID 215 (N): C 176.320 176.320 177.009 -0.689 RESID 215 (N): CA 54.190 54.190 55.666 -1.476 RESID 215 (N): CB 35.360 35.360 37.937 -2.577 RESID 215 (N): H 8.190 8.190 8.198 -0.008 RESID 216 (E): N 119.430 119.430 118.255 1.175 RESID 216 (E): HA 4.000 4.000 4.178 -0.178 RESID 216 (E): C 177.240 177.240 178.689 -1.449 RESID 216 (E): CA 57.180 57.180 58.494 -1.314 RESID 216 (E): CB 28.400 28.400 29.719 -1.319 RESID 216 (E): H 7.730 7.730 8.090 -0.360 RESID 217 (V): N 120.690 120.690 118.675 2.015 RESID 217 (V): HA 3.530 3.530 3.904 -0.374 RESID 217 (V): C 174.990 174.990 178.178 -3.188 RESID 217 (V): CA 64.310 64.310 64.950 -0.640 RESID 217 (V): CB 29.640 29.640 31.148 -1.508 RESID 217 (V): H 7.820 7.820 8.117 -0.297 RESID 218 (V): N 117.010 117.010 116.936 0.074 RESID 218 (V): HA 3.500 3.500 3.959 -0.459 RESID 218 (V): C 175.200 175.200 176.603 -1.403 RESID 218 (V): CA 64.960 64.960 64.426 0.534 RESID 218 (V): CB 29.710 29.710 31.698 -1.988 RESID 218 (V): H 8.260 8.260 7.664 0.596 RESID 219 (A): N 120.360 120.360 121.069 -0.709 RESID 219 (A): HA 3.930 3.930 4.493 -0.563 RESID 219 (A): C 178.310 178.310 176.704 1.606 RESID 219 (A): CA 53.040 53.040 50.691 2.349 RESID 219 (A): CB 16.280 16.280 18.334 -2.054 RESID 219 (A): H 7.490 7.490 7.668 -0.178 RESID 220 (G): N 124.250 124.250 109.712 14.538 RESID 220 (G): HA 4.250 4.250 4.150 0.100 RESID 220 (G): C 172.880 172.880 174.593 -1.713 RESID 220 (G): CA 44.130 44.130 45.820 -1.690 RESID 220 (G): CB 29.290 29.290 29.146 0.144 RESID 220 (G): H 7.640 7.640 7.451 0.189 RESID 221 (I): N 119.940 119.940 126.418 -6.478 RESID 221 (I): HA 3.290 3.290 4.311 -1.021 RESID 221 (I): C 175.100 175.100 174.116 0.984 RESID 221 (I): CA 64.070 64.070 58.996 5.074 RESID 221 (I): CB 35.260 35.260 38.518 -3.258 RESID 221 (I): H 8.130 8.130 7.902 0.228 RESID 222 (K): HA 3.430 3.430 4.579 -1.149 RESID 222 (K): C 175.280 175.280 175.507 -0.227 RESID 222 (K): CA 59.270 59.270 55.983 3.287 RESID 222 (K): CB 30.670 30.670 33.678 -3.008 RESID 223 (E): N 116.150 116.150 120.804 -4.654 RESID 223 (E): HA 4.150 4.150 4.405 -0.255 RESID 223 (E): C 177.330 177.330 176.218 1.112 RESID 223 (E): CA 57.180 57.180 56.592 0.588 RESID 223 (E): CB 27.670 27.670 30.318 -2.648 RESID 223 (E): H 7.830 7.830 8.526 -0.696 RESID 224 (Y): N 119.760 119.760 119.298 0.462 RESID 224 (Y): HA 4.480 4.480 4.689 -0.209 RESID 224 (Y): C 175.680 175.680 173.958 1.722 RESID 224 (Y): CA 57.520 57.520 57.427 0.093 RESID 224 (Y): CB 36.940 36.940 40.997 -4.057 RESID 224 (Y): H 8.630 8.630 7.758 0.872 RESID 225 (F): N 120.090 120.090 124.159 -4.069 RESID 225 (F): HA 3.410 3.410 4.430 -1.020 RESID 225 (F): C 173.930 173.930 174.647 -0.717 RESID 225 (F): CA 61.600 61.600 58.965 2.635 RESID 225 (F): CB 36.590 36.590 39.130 -2.540 RESID 225 (F): H 9.220 9.220 8.707 0.513 RESID 226 (N): N 115.010 115.010 123.998 -8.988 RESID 226 (N): HA 4.470 4.470 4.702 -0.232 RESID 226 (N): C 176.630 176.630 173.615 3.015 RESID 226 (N): CA 54.160 54.160 51.493 2.667 RESID 226 (N): CB 35.800 35.800 41.724 -5.923 RESID 226 (N): H 8.210 8.210 8.472 -0.262 RESID 227 (V): N 115.120 115.120 122.253 -7.133 RESID 227 (V): HA 4.300 4.300 4.355 -0.055 RESID 227 (V): C 174.960 174.960 174.226 0.734 RESID 227 (V): CA 61.320 61.320 59.088 2.232 RESID 227 (V): CB 30.670 30.670 31.616 -0.945 RESID 227 (V): H 7.430 7.430 8.088 -0.658 RESID 228 (M): HA 4.000 4.000 4.342 -0.342 RESID 228 (M): C 176.270 176.270 176.301 -0.031 RESID 228 (M): CA 54.030 54.030 55.403 -1.373 RESID 228 (M): CB 31.510 31.510 33.359 -1.849 RESID 229 (L): N 122.180 122.180 121.325 0.855 RESID 229 (L): HA 3.150 3.150 3.966 -0.816 RESID 229 (L): C 176.070 176.070 177.423 -1.353 RESID 229 (L): CA 55.860 55.860 57.737 -1.877 RESID 229 (L): CB 36.340 36.340 42.065 -5.725 RESID 229 (L): H 7.890 7.890 8.464 -0.574 RESID 230 (G): N 118.390 118.390 106.319 12.071 RESID 230 (G): HA 4.090 4.090 4.154 -0.063 RESID 230 (G): C 173.070 173.070 174.916 -1.846 RESID 230 (G): CA 43.150 43.150 46.730 -3.580 RESID 230 (G): CB 26.780 26.780 28.900 -2.120 RESID 230 (G): H 8.350 8.350 8.609 -0.259 RESID 231 (T): N 124.790 124.790 113.418 11.372 RESID 231 (T): HA 4.280 4.280 4.370 -0.090 RESID 231 (T): C 173.260 173.260 176.204 -2.944 RESID 231 (T): CA 60.030 60.030 64.215 -4.185 RESID 231 (T): CB 68.540 68.540 70.009 -1.469 RESID 231 (T): H 7.040 7.040 7.498 -0.458 RESID 232 (Q): N 114.740 114.740 116.777 -2.037 RESID 232 (Q): HA 5.090 5.090 4.281 0.809 RESID 232 (Q): C 175.790 175.790 176.269 -0.479 RESID 232 (Q): CA 53.650 53.650 56.437 -2.787 RESID 232 (Q): CB 30.520 30.520 30.631 -0.111 RESID 232 (Q): H 8.110 8.110 8.425 -0.315 RESID 233 (L): N 112.480 112.480 121.081 -8.601 RESID 233 (L): HA 4.460 4.460 4.051 0.409 RESID 233 (L): C 172.610 172.610 175.619 -3.009 RESID 233 (L): CA 52.460 52.460 56.794 -4.333 RESID 233 (L): CB 39.140 39.140 41.054 -1.914 RESID 233 (L): H 6.980 6.980 8.444 -1.464 RESID 234 (L): N 115.860 115.860 117.744 -1.884 RESID 234 (L): HA 4.510 4.510 4.029 0.481 RESID 234 (L): C 178.330 178.330 177.467 0.863 RESID 234 (L): CA 51.900 51.900 56.521 -4.621 RESID 234 (L): CB 40.950 40.950 41.142 -0.193 RESID 234 (L): H 7.560 7.560 7.255 0.305 RESID 235 (Y): N 125.850 125.850 118.881 6.969 RESID 235 (Y): HA 4.790 4.790 4.320 0.470 RESID 235 (Y): C 176.260 176.260 176.094 0.166 RESID 235 (Y): CA 57.750 57.750 59.098 -1.348 RESID 235 (Y): CB 37.100 37.100 38.583 -1.483 RESID 235 (Y): H 9.750 9.750 8.194 1.556 RESID 236 (K): N 123.880 123.880 119.701 4.179 RESID 236 (K): HA 3.930 3.930 3.959 -0.029 RESID 236 (K): C 178.280 178.280 175.427 2.853 RESID 236 (K): CA 59.210 59.210 56.743 2.467 RESID 236 (K): CB 30.430 30.430 30.870 -0.440 RESID 236 (K): H 9.340 9.340 7.685 1.655 RESID 237 (F): N 117.150 117.150 113.295 3.855 RESID 237 (F): HA 4.460 4.460 4.267 0.193 RESID 237 (F): C 173.930 173.930 173.565 0.365 RESID 237 (F): CA 58.510 58.510 57.396 1.114 RESID 237 (F): CB 38.370 38.370 38.300 0.070 RESID 237 (F): H 9.120 9.120 7.491 1.629 RESID 238 (E): HA 4.160 4.160 4.439 -0.279 RESID 238 (E): C 175.650 175.650 175.478 0.172 RESID 238 (E): CA 55.070 55.070 56.539 -1.469 RESID 238 (E): CB 31.540 31.540 28.790 2.750 RESID 239 (R): N 120.330 120.330 122.195 -1.865 RESID 239 (R): HA 4.250 4.250 4.535 -0.285 RESID 239 (R): C 174.490 174.490 174.741 -0.251 RESID 239 (R): CA 60.410 60.410 56.274 4.136 RESID 239 (R): H 7.980 7.980 7.820 0.160 RESID 240 (P): N 115.390 115.390 115.232 0.158 RESID 240 (P): HA 4.360 4.360 4.188 0.172 RESID 240 (P): C 176.330 176.330 177.120 -0.790 RESID 240 (P): CA 64.400 64.400 63.560 0.840 RESID 240 (P): CB 62.240 62.240 62.903 -0.663 RESID 240 (P): H 8.090 8.090 8.502 -0.412 N HA C CA CB H RESID 202 (K): -9.294 -0.272 0.567 0.361 -1.979 -0.256 RESID 203 (S): -10.242 -0.400 0.125 2.339 -1.256 -0.674 RESID 204 (R): ----- 0.024 -0.113 -1.400 -1.961 ----- RESID 205 (G): 16.498 0.015 -1.837 -0.907 -1.381 -0.411 RESID 206 (N): -2.101 -0.030 -3.783 -2.401 -0.951 -0.494 RESID 207 (T): -1.514 0.109 -4.239 -4.983 -0.399 -0.712 RESID 208 (D): 3.349 -0.066 -2.711 -5.796 1.306 -0.405 RESID 209 (N): ----- 0.140 -3.935 -4.096 -1.236 ----- RESID 210 (K): 3.136 0.222 -3.911 -5.345 -1.604 -0.269 RESID 211 (E): -0.056 0.042 -4.591 -3.950 -1.895 0.068 RESID 212 (Y): 0.427 0.141 -3.499 -3.588 -1.564 -0.904 RESID 213 (A): 1.098 0.212 -2.834 -3.138 -2.202 -0.068 RESID 214 (V): 1.834 -0.075 -2.718 -2.325 -1.436 0.212 RESID 215 (N): -0.557 -0.152 -0.689 -1.476 -2.577 -0.008 RESID 216 (E): 1.175 -0.178 -1.449 -1.314 -1.319 -0.360 RESID 217 (V): 2.015 -0.374 -3.188 -0.640 -1.508 -0.297 RESID 218 (V): 0.074 -0.459 -1.403 0.534 -1.988 0.596 RESID 219 (A): -0.709 -0.563 1.606 2.349 -2.054 -0.178 RESID 220 (G): 14.538 0.100 -1.713 -1.690 0.144 0.189 RESID 221 (I): -6.478 -1.021 0.984 5.074 -3.258 0.228 RESID 222 (K): ----- -1.149 -0.227 3.287 -3.008 ----- RESID 223 (E): -4.654 -0.255 1.112 0.588 -2.648 -0.696 RESID 224 (Y): 0.462 -0.209 1.722 0.093 -4.057 0.872 RESID 225 (F): -4.069 -1.020 -0.717 2.635 -2.540 0.513 RESID 226 (N): -8.988 -0.232 3.015 2.667 -5.923 -0.262 RESID 227 (V): -7.133 -0.055 0.734 2.232 -0.945 -0.658 RESID 228 (M): ----- -0.342 -0.031 -1.373 -1.849 ----- RESID 229 (L): 0.855 -0.816 -1.353 -1.877 -5.725 -0.574 RESID 230 (G): 12.071 -0.063 -1.846 -3.580 -2.120 -0.259 RESID 231 (T): 11.372 -0.090 -2.944 -4.185 -1.469 -0.458 RESID 232 (Q): -2.037 0.809 -0.479 -2.787 -0.111 -0.315 RESID 233 (L): -8.601 0.409 -3.009 -4.333 -1.914 -1.464 RESID 234 (L): -1.884 0.481 0.863 -4.621 -0.193 0.305 RESID 235 (Y): 6.969 0.470 0.166 -1.348 -1.483 1.556 RESID 236 (K): 4.179 -0.029 2.853 2.467 -0.440 1.655 RESID 237 (F): 3.855 0.193 0.365 1.114 0.070 1.629 RESID 238 (E): ----- -0.279 0.172 -1.469 2.750 ----- RESID 239 (R): -1.865 -0.285 -0.251 4.136 ----- 0.160 RESID 240 (P): 0.158 0.172 -0.790 0.840 -0.663 -0.412 DATA CS_STAT_INFO N RMS: 5.868 ppm Count: 65 Average Difference: 0.261 +/- 5.907 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 82 Average Difference: 0.136 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.132 ppm Count: 79 Average Difference: 1.358 +/- 1.654 ppm DATA CS_STAT_INFO CA RMS: 2.585 ppm Count: 80 Average Difference: 1.457 +/- 2.149 ppm DATA CS_STAT_INFO CB RMS: 2.137 ppm Count: 74 Average Difference: 1.650 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 65 Average Difference: 0.056 +/- 0.663 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 124.317 -4.987 RESID 201 (R): HA 3.560 3.560 4.288 -0.728 RESID 201 (R): C 176.850 176.850 175.360 1.490 RESID 201 (R): CA 55.340 55.340 56.058 -0.718 RESID 201 (R): CB 27.020 27.020 30.844 -3.824 RESID 201 (R): H 8.370 8.370 7.882 0.488 RESID 202 (K): N 118.540 118.540 129.801 -11.261 RESID 202 (K): HA 4.010 4.010 4.123 -0.113 RESID 202 (K): C 176.090 176.090 175.986 0.104 RESID 202 (K): CA 56.960 56.960 55.759 1.201 RESID 202 (K): CB 30.590 30.590 32.078 -1.488 RESID 202 (K): H 7.940 7.940 8.199 -0.259 RESID 203 (S): N 113.880 113.880 124.265 -10.385 RESID 203 (S): HA 4.320 4.320 4.531 -0.211 RESID 203 (S): C 172.900 172.900 173.660 -0.760 RESID 203 (S): CA 57.870 57.870 57.196 0.674 RESID 203 (S): CB 61.700 61.700 62.841 -1.141 RESID 203 (S): H 7.700 7.700 8.332 -0.632 RESID 204 (R): HA 4.240 4.240 4.086 0.154 RESID 204 (R): C 174.810 174.810 174.926 -0.116 RESID 204 (R): CA 54.270 54.270 56.800 -2.530 RESID 204 (R): CB 28.700 28.700 30.571 -1.871 RESID 205 (G): N 125.950 125.950 102.002 23.948 RESID 205 (G): HA 4.400 4.400 4.144 0.256 RESID 205 (G): C 171.910 171.910 174.556 -2.646 RESID 205 (G): CA 43.570 43.570 45.718 -2.148 RESID 205 (G): CB 28.340 28.340 27.862 0.478 RESID 205 (G): H 7.930 7.930 7.820 0.110 RESID 206 (N): N 118.380 118.380 120.165 -1.785 RESID 206 (N): HA 4.760 4.760 4.643 0.117 RESID 206 (N): C 173.810 173.810 177.572 -3.762 RESID 206 (N): CA 51.430 51.430 55.003 -3.573 RESID 206 (N): CB 37.090 37.090 38.011 -0.921 RESID 206 (N): H 8.330 8.330 8.578 -0.248 RESID 207 (T): N 119.850 119.850 120.570 -0.720 RESID 207 (T): HA 4.270 4.270 4.145 0.125 RESID 207 (T): C 172.560 172.560 176.447 -3.887 RESID 207 (T): CA 60.420 60.420 65.387 -4.967 RESID 207 (T): CB 67.750 67.750 68.164 -0.414 RESID 207 (T): H 7.830 7.830 8.497 -0.667 RESID 208 (D): N 121.180 121.180 118.217 2.963 RESID 208 (D): HA 4.550 4.550 4.486 0.064 RESID 208 (D): C 174.170 174.170 175.709 -1.539 RESID 208 (D): CA 52.670 52.670 58.007 -5.337 RESID 208 (D): CB 39.120 39.120 38.213 0.907 RESID 208 (D): H 8.350 8.350 8.868 -0.518 RESID 209 (N): HA 4.600 4.600 4.419 0.181 RESID 209 (N): C 173.670 173.670 177.387 -3.717 RESID 209 (N): CA 52.110 52.110 56.143 -4.033 RESID 209 (N): CB 36.730 36.730 37.863 -1.133 RESID 210 (K): N 120.380 120.380 117.350 3.030 RESID 210 (K): HA 4.270 4.270 3.965 0.305 RESID 210 (K): C 174.910 174.910 179.087 -4.177 RESID 210 (K): CA 54.900 54.900 59.738 -4.838 RESID 210 (K): CB 30.670 30.670 31.764 -1.094 RESID 210 (K): H 8.210 8.210 8.163 0.047 RESID 211 (E): N 120.740 120.740 119.757 0.983 RESID 211 (E): HA 4.070 4.070 4.005 0.065 RESID 211 (E): C 174.810 174.810 179.539 -4.729 RESID 211 (E): CA 55.940 55.940 59.838 -3.898 RESID 211 (E): CB 27.700 27.700 29.142 -1.442 RESID 211 (E): H 8.380 8.380 8.908 -0.528 RESID 212 (Y): N 119.430 119.430 119.482 -0.052 RESID 212 (Y): HA 4.380 4.380 4.231 0.149 RESID 212 (Y): C 174.830 174.830 178.426 -3.596 RESID 212 (Y): CA 57.420 57.420 61.078 -3.658 RESID 212 (Y): CB 36.530 36.530 38.184 -1.654 RESID 212 (Y): H 7.940 7.940 7.965 -0.025 RESID 213 (A): N 121.810 121.810 119.743 2.067 RESID 213 (A): HA 4.260 4.260 4.006 0.254 RESID 213 (A): C 176.630 176.630 180.314 -3.684 RESID 213 (A): CA 51.990 51.990 55.228 -3.238 RESID 213 (A): CB 16.450 16.450 17.766 -1.316 RESID 213 (A): H 7.920 7.920 8.474 -0.554 RESID 214 (V): N 121.430 121.430 119.347 2.083 RESID 214 (V): HA 3.470 3.470 3.564 -0.094 RESID 214 (V): C 174.980 174.980 177.786 -2.806 RESID 214 (V): CA 64.190 64.190 66.584 -2.394 RESID 214 (V): CB 29.820 29.820 31.230 -1.410 RESID 214 (V): H 8.680 8.680 8.680 -0.000 RESID 215 (N): N 117.460 117.460 117.906 -0.446 RESID 215 (N): HA 4.300 4.300 4.440 -0.140 RESID 215 (N): C 176.320 176.320 177.136 -0.816 RESID 215 (N): CA 54.190 54.190 55.813 -1.623 RESID 215 (N): CB 35.360 35.360 37.734 -2.374 RESID 215 (N): H 8.190 8.190 8.100 0.090 RESID 216 (E): N 119.430 119.430 117.606 1.824 RESID 216 (E): HA 4.000 4.000 4.182 -0.182 RESID 216 (E): C 177.240 177.240 178.941 -1.701 RESID 216 (E): CA 57.180 57.180 58.735 -1.555 RESID 216 (E): CB 28.400 28.400 29.323 -0.923 RESID 216 (E): H 7.730 7.730 8.129 -0.399 RESID 217 (V): N 120.690 120.690 119.198 1.492 RESID 217 (V): HA 3.530 3.530 3.877 -0.347 RESID 217 (V): C 174.990 174.990 178.317 -3.327 RESID 217 (V): CA 64.310 64.310 65.001 -0.691 RESID 217 (V): CB 29.640 29.640 31.129 -1.489 RESID 217 (V): H 7.820 7.820 8.265 -0.445 RESID 218 (V): N 117.010 117.010 114.866 2.144 RESID 218 (V): HA 3.500 3.500 3.835 -0.335 RESID 218 (V): C 175.200 175.200 176.556 -1.356 RESID 218 (V): CA 64.960 64.960 65.188 -0.228 RESID 218 (V): CB 29.710 29.710 31.856 -2.146 RESID 218 (V): H 8.260 8.260 7.690 0.570 RESID 219 (A): N 120.360 120.360 118.294 2.066 RESID 219 (A): HA 3.930 3.930 4.435 -0.505 RESID 219 (A): C 178.310 178.310 177.216 1.094 RESID 219 (A): CA 53.040 53.040 50.307 2.733 RESID 219 (A): CB 16.280 16.280 18.421 -2.141 RESID 219 (A): H 7.490 7.490 7.328 0.162 RESID 220 (G): N 124.250 124.250 108.794 15.456 RESID 220 (G): HA 4.250 4.250 4.466 -0.216 RESID 220 (G): C 172.880 172.880 174.744 -1.864 RESID 220 (G): CA 44.130 44.130 43.781 0.349 RESID 220 (G): CB 29.290 29.290 29.537 -0.246 RESID 220 (G): H 7.640 7.640 7.553 0.087 RESID 221 (I): N 119.940 119.940 126.263 -6.323 RESID 221 (I): HA 3.290 3.290 4.230 -0.940 RESID 221 (I): C 175.100 175.100 174.622 0.478 RESID 221 (I): CA 64.070 64.070 60.627 3.443 RESID 221 (I): CB 35.260 35.260 37.580 -2.320 RESID 221 (I): H 8.130 8.130 8.227 -0.097 RESID 222 (K): HA 3.430 3.430 4.370 -0.940 RESID 222 (K): C 175.280 175.280 175.015 0.265 RESID 222 (K): CA 59.270 59.270 56.464 2.806 RESID 222 (K): CB 30.670 30.670 31.070 -0.400 RESID 223 (E): N 116.150 116.150 121.317 -5.167 RESID 223 (E): HA 4.150 4.150 4.457 -0.307 RESID 223 (E): C 177.330 177.330 176.542 0.788 RESID 223 (E): CA 57.180 57.180 55.043 2.137 RESID 223 (E): CB 27.670 27.670 30.988 -3.318 RESID 223 (E): H 7.830 7.830 8.185 -0.355 RESID 224 (Y): N 119.760 119.760 125.079 -5.319 RESID 224 (Y): HA 4.480 4.480 4.459 0.021 RESID 224 (Y): C 175.680 175.680 175.487 0.193 RESID 224 (Y): CA 57.520 57.520 58.369 -0.849 RESID 224 (Y): CB 36.940 36.940 39.026 -2.086 RESID 224 (Y): H 8.630 8.630 8.616 0.014 RESID 225 (F): N 120.090 120.090 128.223 -8.133 RESID 225 (F): HA 3.410 3.410 4.340 -0.930 RESID 225 (F): C 173.930 173.930 174.692 -0.762 RESID 225 (F): CA 61.600 61.600 58.576 3.024 RESID 225 (F): CB 36.590 36.590 38.967 -2.377 RESID 225 (F): H 9.220 9.220 8.652 0.568 RESID 226 (N): N 115.010 115.010 124.627 -9.617 RESID 226 (N): HA 4.470 4.470 4.800 -0.330 RESID 226 (N): C 176.630 176.630 173.616 3.014 RESID 226 (N): CA 54.160 54.160 51.607 2.553 RESID 226 (N): CB 35.800 35.800 40.554 -4.754 RESID 226 (N): H 8.210 8.210 7.931 0.279 RESID 227 (V): N 115.120 115.120 116.318 -1.198 RESID 227 (V): HA 4.300 4.300 4.581 -0.281 RESID 227 (V): C 174.960 174.960 174.170 0.790 RESID 227 (V): CA 61.320 61.320 58.667 2.653 RESID 227 (V): CB 30.670 30.670 31.057 -0.387 RESID 227 (V): H 7.430 7.430 8.121 -0.691 RESID 228 (M): HA 4.000 4.000 4.421 -0.421 RESID 228 (M): C 176.270 176.270 175.837 0.433 RESID 228 (M): CA 54.030 54.030 55.192 -1.162 RESID 228 (M): CB 31.510 31.510 33.365 -1.855 RESID 229 (L): N 122.180 122.180 121.222 0.958 RESID 229 (L): HA 3.150 3.150 4.005 -0.855 RESID 229 (L): C 176.070 176.070 177.872 -1.802 RESID 229 (L): CA 55.860 55.860 57.358 -1.498 RESID 229 (L): CB 36.340 36.340 41.432 -5.092 RESID 229 (L): H 7.890 7.890 8.693 -0.803 RESID 230 (G): N 118.390 118.390 107.868 10.522 RESID 230 (G): HA 4.090 4.090 4.179 -0.089 RESID 230 (G): C 173.070 173.070 175.098 -2.028 RESID 230 (G): CA 43.150 43.150 47.159 -4.009 RESID 230 (G): CB 26.780 26.780 29.381 -2.601 RESID 230 (G): H 8.350 8.350 8.265 0.085 RESID 231 (T): N 124.790 124.790 112.354 12.436 RESID 231 (T): HA 4.280 4.280 4.454 -0.174 RESID 231 (T): C 173.260 173.260 176.119 -2.859 RESID 231 (T): CA 60.030 60.030 63.289 -3.259 RESID 231 (T): CB 68.540 68.540 70.434 -1.894 RESID 231 (T): H 7.040 7.040 7.920 -0.880 RESID 232 (Q): N 114.740 114.740 117.450 -2.710 RESID 232 (Q): HA 5.090 5.090 4.405 0.685 RESID 232 (Q): C 175.790 175.790 175.877 -0.087 RESID 232 (Q): CA 53.650 53.650 56.280 -2.630 RESID 232 (Q): CB 30.520 30.520 30.204 0.316 RESID 232 (Q): H 8.110 8.110 8.625 -0.515 RESID 233 (L): N 112.480 112.480 117.445 -4.965 RESID 233 (L): HA 4.460 4.460 4.515 -0.055 RESID 233 (L): C 172.610 172.610 176.556 -3.946 RESID 233 (L): CA 52.460 52.460 54.353 -1.893 RESID 233 (L): CB 39.140 39.140 43.748 -4.608 RESID 233 (L): H 6.980 6.980 7.849 -0.869 RESID 234 (L): N 115.860 115.860 124.908 -9.048 RESID 234 (L): HA 4.510 4.510 4.204 0.306 RESID 234 (L): C 178.330 178.330 176.785 1.545 RESID 234 (L): CA 51.900 51.900 55.331 -3.431 RESID 234 (L): CB 40.950 40.950 41.292 -0.342 RESID 234 (L): H 7.560 7.560 7.679 -0.119 RESID 235 (Y): N 125.850 125.850 119.951 5.899 RESID 235 (Y): HA 4.790 4.790 4.588 0.202 RESID 235 (Y): C 176.260 176.260 175.843 0.417 RESID 235 (Y): CA 57.750 57.750 55.817 1.933 RESID 235 (Y): CB 37.100 37.100 40.081 -2.981 RESID 235 (Y): H 9.750 9.750 7.732 2.018 RESID 236 (K): N 123.880 123.880 122.573 1.307 RESID 236 (K): HA 3.930 3.930 4.370 -0.440 RESID 236 (K): C 178.280 178.280 175.975 2.305 RESID 236 (K): CA 59.210 59.210 56.341 2.869 RESID 236 (K): CB 30.430 30.430 31.739 -1.309 RESID 236 (K): H 9.340 9.340 8.769 0.571 RESID 237 (F): N 117.150 117.150 125.700 -8.550 RESID 237 (F): HA 4.460 4.460 4.719 -0.259 RESID 237 (F): C 173.930 173.930 174.285 -0.355 RESID 237 (F): CA 58.510 58.510 55.743 2.767 RESID 237 (F): CB 38.370 38.370 39.359 -0.989 RESID 237 (F): H 9.120 9.120 8.098 1.022 RESID 238 (E): HA 4.160 4.160 4.351 -0.191 RESID 238 (E): C 175.650 175.650 175.644 0.006 RESID 238 (E): CA 55.070 55.070 56.716 -1.646 RESID 238 (E): CB 31.540 31.540 29.259 2.281 RESID 239 (R): N 120.330 120.330 123.681 -3.351 RESID 239 (R): HA 4.250 4.250 4.257 -0.007 RESID 239 (R): C 174.490 174.490 176.731 -2.241 RESID 239 (R): CA 60.410 60.410 56.276 4.134 RESID 239 (R): H 7.980 7.980 8.330 -0.350 RESID 240 (P): N 115.390 115.390 115.087 0.303 RESID 240 (P): HA 4.360 4.360 4.560 -0.200 RESID 240 (P): C 176.330 176.330 178.219 -1.889 RESID 240 (P): CA 64.400 64.400 64.617 -0.217 RESID 240 (P): CB 62.240 62.240 63.646 -1.406 RESID 240 (P): H 8.090 8.090 8.518 -0.428 N HA C CA CB H RESID 202 (K): -11.261 -0.113 0.104 1.201 -1.488 -0.259 RESID 203 (S): -10.385 -0.211 -0.760 0.674 -1.141 -0.632 RESID 204 (R): ----- 0.154 -0.116 -2.530 -1.871 ----- RESID 205 (G): 23.948 0.256 -2.646 -2.148 0.478 0.110 RESID 206 (N): -1.785 0.117 -3.762 -3.573 -0.921 -0.248 RESID 207 (T): -0.720 0.125 -3.887 -4.967 -0.414 -0.667 RESID 208 (D): 2.963 0.064 -1.539 -5.337 0.907 -0.518 RESID 209 (N): ----- 0.181 -3.717 -4.033 -1.133 ----- RESID 210 (K): 3.030 0.305 -4.177 -4.838 -1.094 0.047 RESID 211 (E): 0.983 0.065 -4.729 -3.898 -1.442 -0.528 RESID 212 (Y): -0.052 0.149 -3.596 -3.658 -1.654 -0.025 RESID 213 (A): 2.067 0.254 -3.684 -3.238 -1.316 -0.554 RESID 214 (V): 2.083 -0.094 -2.806 -2.394 -1.410 -0.000 RESID 215 (N): -0.446 -0.140 -0.816 -1.623 -2.374 0.090 RESID 216 (E): 1.824 -0.182 -1.701 -1.555 -0.923 -0.399 RESID 217 (V): 1.492 -0.347 -3.327 -0.691 -1.489 -0.445 RESID 218 (V): 2.144 -0.335 -1.356 -0.228 -2.146 0.570 RESID 219 (A): 2.066 -0.505 1.094 2.733 -2.141 0.162 RESID 220 (G): 15.456 -0.216 -1.864 0.349 -0.246 0.087 RESID 221 (I): -6.323 -0.940 0.478 3.443 -2.320 -0.097 RESID 222 (K): ----- -0.940 0.265 2.806 -0.400 ----- RESID 223 (E): -5.167 -0.307 0.788 2.137 -3.318 -0.355 RESID 224 (Y): -5.319 0.021 0.193 -0.849 -2.086 0.014 RESID 225 (F): -8.133 -0.930 -0.762 3.024 -2.377 0.568 RESID 226 (N): -9.617 -0.330 3.014 2.553 -4.754 0.279 RESID 227 (V): -1.198 -0.281 0.790 2.653 -0.387 -0.691 RESID 228 (M): ----- -0.421 0.433 -1.162 -1.855 ----- RESID 229 (L): 0.958 -0.855 -1.802 -1.498 -5.092 -0.803 RESID 230 (G): 10.522 -0.089 -2.028 -4.009 -2.601 0.085 RESID 231 (T): 12.436 -0.174 -2.859 -3.259 -1.894 -0.880 RESID 232 (Q): -2.710 0.685 -0.087 -2.630 0.316 -0.515 RESID 233 (L): -4.965 -0.055 -3.946 -1.893 -4.608 -0.869 RESID 234 (L): -9.048 0.306 1.545 -3.431 -0.342 -0.119 RESID 235 (Y): 5.899 0.202 0.417 1.933 -2.981 2.018 RESID 236 (K): 1.307 -0.440 2.305 2.869 -1.309 0.571 RESID 237 (F): -8.550 -0.259 -0.355 2.767 -0.989 1.022 RESID 238 (E): ----- -0.191 0.006 -1.646 2.281 ----- RESID 239 (R): -3.351 -0.007 -2.241 4.134 ----- -0.350 RESID 240 (P): 0.303 -0.200 -1.889 -0.217 -1.406 -0.428 DATA CS_STAT_INFO N RMS: 6.662 ppm Count: 65 Average Difference: 0.728 +/- 6.673 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 82 Average Difference: 0.155 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 2.276 ppm Count: 79 Average Difference: 1.628 +/- 1.601 ppm DATA CS_STAT_INFO CA RMS: 2.441 ppm Count: 80 Average Difference: 1.324 +/- 2.063 ppm DATA CS_STAT_INFO CB RMS: 2.000 ppm Count: 74 Average Difference: 1.550 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 65 Average Difference: 0.088 +/- 0.569 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 124.633 -5.303 RESID 201 (R): HA 3.560 3.560 4.579 -1.019 RESID 201 (R): C 176.850 176.850 174.971 1.879 RESID 201 (R): CA 55.340 55.340 55.560 -0.220 RESID 201 (R): CB 27.020 27.020 30.685 -3.665 RESID 201 (R): H 8.370 8.370 8.398 -0.028 RESID 202 (K): N 118.540 118.540 127.748 -9.208 RESID 202 (K): HA 4.010 4.010 4.425 -0.415 RESID 202 (K): C 176.090 176.090 175.323 0.767 RESID 202 (K): CA 56.960 56.960 55.658 1.302 RESID 202 (K): CB 30.590 30.590 33.486 -2.896 RESID 202 (K): H 7.940 7.940 8.160 -0.220 RESID 203 (S): N 113.880 113.880 124.898 -11.018 RESID 203 (S): HA 4.320 4.320 4.676 -0.356 RESID 203 (S): C 172.900 172.900 172.418 0.482 RESID 203 (S): CA 57.870 57.870 55.322 2.548 RESID 203 (S): CB 61.700 61.700 62.782 -1.082 RESID 203 (S): H 7.700 7.700 8.437 -0.737 RESID 204 (R): HA 4.240 4.240 4.425 -0.185 RESID 204 (R): C 174.810 174.810 174.890 -0.080 RESID 204 (R): CA 54.270 54.270 55.805 -1.535 RESID 204 (R): CB 28.700 28.700 30.643 -1.943 RESID 205 (G): N 125.950 125.950 112.208 13.742 RESID 205 (G): HA 4.400 4.400 4.394 0.006 RESID 205 (G): C 171.910 171.910 175.452 -3.542 RESID 205 (G): CA 43.570 43.570 44.551 -0.981 RESID 205 (G): CB 28.340 28.340 29.350 -1.010 RESID 205 (G): H 7.930 7.930 8.459 -0.529 RESID 206 (N): N 118.380 118.380 120.451 -2.071 RESID 206 (N): HA 4.760 4.760 4.615 0.145 RESID 206 (N): C 173.810 173.810 177.528 -3.718 RESID 206 (N): CA 51.430 51.430 54.855 -3.425 RESID 206 (N): CB 37.090 37.090 37.444 -0.354 RESID 206 (N): H 8.330 8.330 8.996 -0.666 RESID 207 (T): N 119.850 119.850 120.636 -0.786 RESID 207 (T): HA 4.270 4.270 4.235 0.035 RESID 207 (T): C 172.560 172.560 176.810 -4.250 RESID 207 (T): CA 60.420 60.420 65.130 -4.710 RESID 207 (T): CB 67.750 67.750 68.204 -0.454 RESID 207 (T): H 7.830 7.830 8.697 -0.867 RESID 208 (D): N 121.180 121.180 118.848 2.332 RESID 208 (D): HA 4.550 4.550 4.657 -0.107 RESID 208 (D): C 174.170 174.170 175.729 -1.559 RESID 208 (D): CA 52.670 52.670 58.163 -5.493 RESID 208 (D): CB 39.120 39.120 38.138 0.982 RESID 208 (D): H 8.350 8.350 7.793 0.557 RESID 209 (N): HA 4.600 4.600 4.541 0.059 RESID 209 (N): C 173.670 173.670 177.399 -3.729 RESID 209 (N): CA 52.110 52.110 55.699 -3.588 RESID 209 (N): CB 36.730 36.730 37.927 -1.197 RESID 210 (K): N 120.380 120.380 118.382 1.998 RESID 210 (K): HA 4.270 4.270 4.002 0.268 RESID 210 (K): C 174.910 174.910 179.164 -4.254 RESID 210 (K): CA 54.900 54.900 59.662 -4.762 RESID 210 (K): CB 30.670 30.670 31.709 -1.039 RESID 210 (K): H 8.210 8.210 8.250 -0.040 RESID 211 (E): N 120.740 120.740 120.992 -0.252 RESID 211 (E): HA 4.070 4.070 4.061 0.009 RESID 211 (E): C 174.810 174.810 179.189 -4.379 RESID 211 (E): CA 55.940 55.940 59.847 -3.907 RESID 211 (E): CB 27.700 27.700 29.162 -1.462 RESID 211 (E): H 8.380 8.380 8.480 -0.100 RESID 212 (Y): N 119.430 119.430 118.706 0.724 RESID 212 (Y): HA 4.380 4.380 4.263 0.117 RESID 212 (Y): C 174.830 174.830 178.307 -3.477 RESID 212 (Y): CA 57.420 57.420 60.907 -3.487 RESID 212 (Y): CB 36.530 36.530 38.148 -1.618 RESID 212 (Y): H 7.940 7.940 7.945 -0.005 RESID 213 (A): N 121.810 121.810 120.955 0.855 RESID 213 (A): HA 4.260 4.260 4.007 0.253 RESID 213 (A): C 176.630 176.630 179.670 -3.040 RESID 213 (A): CA 51.990 51.990 55.476 -3.486 RESID 213 (A): CB 16.450 16.450 18.722 -2.272 RESID 213 (A): H 7.920 7.920 8.337 -0.417 RESID 214 (V): N 121.430 121.430 119.001 2.429 RESID 214 (V): HA 3.470 3.470 3.559 -0.089 RESID 214 (V): C 174.980 174.980 177.672 -2.692 RESID 214 (V): CA 64.190 64.190 66.443 -2.253 RESID 214 (V): CB 29.820 29.820 31.312 -1.492 RESID 214 (V): H 8.680 8.680 8.475 0.205 RESID 215 (N): N 117.460 117.460 118.256 -0.796 RESID 215 (N): HA 4.300 4.300 4.408 -0.108 RESID 215 (N): C 176.320 176.320 177.415 -1.095 RESID 215 (N): CA 54.190 54.190 55.923 -1.733 RESID 215 (N): CB 35.360 35.360 37.687 -2.327 RESID 215 (N): H 8.190 8.190 8.076 0.114 RESID 216 (E): N 119.430 119.430 117.485 1.945 RESID 216 (E): HA 4.000 4.000 4.144 -0.144 RESID 216 (E): C 177.240 177.240 178.915 -1.675 RESID 216 (E): CA 57.180 57.180 58.870 -1.690 RESID 216 (E): CB 28.400 28.400 29.162 -0.762 RESID 216 (E): H 7.730 7.730 8.537 -0.807 RESID 217 (V): N 120.690 120.690 118.915 1.775 RESID 217 (V): HA 3.530 3.530 3.905 -0.375 RESID 217 (V): C 174.990 174.990 178.328 -3.338 RESID 217 (V): CA 64.310 64.310 64.934 -0.624 RESID 217 (V): CB 29.640 29.640 31.153 -1.513 RESID 217 (V): H 7.820 7.820 7.916 -0.096 RESID 218 (V): N 117.010 117.010 114.956 2.054 RESID 218 (V): HA 3.500 3.500 3.863 -0.363 RESID 218 (V): C 175.200 175.200 176.462 -1.262 RESID 218 (V): CA 64.960 64.960 65.055 -0.095 RESID 218 (V): CB 29.710 29.710 31.787 -2.077 RESID 218 (V): H 8.260 8.260 7.627 0.633 RESID 219 (A): N 120.360 120.360 118.332 2.028 RESID 219 (A): HA 3.930 3.930 4.364 -0.434 RESID 219 (A): C 178.310 178.310 177.439 0.871 RESID 219 (A): CA 53.040 53.040 50.641 2.399 RESID 219 (A): CB 16.280 16.280 18.647 -2.367 RESID 219 (A): H 7.490 7.490 7.348 0.142 RESID 220 (G): N 124.250 124.250 108.693 15.557 RESID 220 (G): HA 4.250 4.250 4.479 -0.229 RESID 220 (G): C 172.880 172.880 174.455 -1.575 RESID 220 (G): CA 44.130 44.130 43.552 0.578 RESID 220 (G): CB 29.290 29.290 29.538 -0.248 RESID 220 (G): H 7.640 7.640 7.434 0.206 RESID 221 (I): N 119.940 119.940 126.294 -6.354 RESID 221 (I): HA 3.290 3.290 4.224 -0.934 RESID 221 (I): C 175.100 175.100 174.557 0.543 RESID 221 (I): CA 64.070 64.070 59.992 4.078 RESID 221 (I): CB 35.260 35.260 37.807 -2.547 RESID 221 (I): H 8.130 8.130 8.201 -0.071 RESID 222 (K): HA 3.430 3.430 4.321 -0.891 RESID 222 (K): C 175.280 175.280 175.342 -0.062 RESID 222 (K): CA 59.270 59.270 56.790 2.480 RESID 222 (K): CB 30.670 30.670 31.194 -0.524 RESID 223 (E): N 116.150 116.150 120.282 -4.132 RESID 223 (E): HA 4.150 4.150 4.577 -0.427 RESID 223 (E): C 177.330 177.330 175.826 1.504 RESID 223 (E): CA 57.180 57.180 54.154 3.026 RESID 223 (E): CB 27.670 27.670 31.015 -3.345 RESID 223 (E): H 7.830 7.830 7.984 -0.154 RESID 224 (Y): N 119.760 119.760 121.662 -1.902 RESID 224 (Y): HA 4.480 4.480 4.479 0.001 RESID 224 (Y): C 175.680 175.680 175.509 0.171 RESID 224 (Y): CA 57.520 57.520 58.541 -1.021 RESID 224 (Y): CB 36.940 36.940 38.994 -2.054 RESID 224 (Y): H 8.630 8.630 8.516 0.114 RESID 225 (F): N 120.090 120.090 126.860 -6.770 RESID 225 (F): HA 3.410 3.410 4.308 -0.898 RESID 225 (F): C 173.930 173.930 174.870 -0.940 RESID 225 (F): CA 61.600 61.600 59.063 2.537 RESID 225 (F): CB 36.590 36.590 39.484 -2.894 RESID 225 (F): H 9.220 9.220 8.568 0.652 RESID 226 (N): N 115.010 115.010 124.460 -9.450 RESID 226 (N): HA 4.470 4.470 4.707 -0.237 RESID 226 (N): C 176.630 176.630 173.575 3.055 RESID 226 (N): CA 54.160 54.160 51.322 2.838 RESID 226 (N): CB 35.800 35.800 41.721 -5.920 RESID 226 (N): H 8.210 8.210 8.111 0.099 RESID 227 (V): N 115.120 115.120 121.746 -6.626 RESID 227 (V): HA 4.300 4.300 4.314 -0.014 RESID 227 (V): C 174.960 174.960 174.216 0.744 RESID 227 (V): CA 61.320 61.320 59.757 1.563 RESID 227 (V): CB 30.670 30.670 31.656 -0.986 RESID 227 (V): H 7.430 7.430 7.984 -0.554 RESID 228 (M): HA 4.000 4.000 4.511 -0.511 RESID 228 (M): C 176.270 176.270 176.161 0.109 RESID 228 (M): CA 54.030 54.030 54.752 -0.722 RESID 228 (M): CB 31.510 31.510 33.333 -1.823 RESID 229 (L): N 122.180 122.180 123.361 -1.181 RESID 229 (L): HA 3.150 3.150 3.996 -0.846 RESID 229 (L): C 176.070 176.070 178.077 -2.007 RESID 229 (L): CA 55.860 55.860 57.338 -1.478 RESID 229 (L): CB 36.340 36.340 41.554 -5.214 RESID 229 (L): H 7.890 7.890 8.693 -0.803 RESID 230 (G): N 118.390 118.390 108.207 10.183 RESID 230 (G): HA 4.090 4.090 4.165 -0.075 RESID 230 (G): C 173.070 173.070 175.316 -2.246 RESID 230 (G): CA 43.150 43.150 47.273 -4.123 RESID 230 (G): CB 26.780 26.780 29.357 -2.577 RESID 230 (G): H 8.350 8.350 8.276 0.074 RESID 231 (T): N 124.790 124.790 111.879 12.911 RESID 231 (T): HA 4.280 4.280 4.426 -0.146 RESID 231 (T): C 173.260 173.260 175.804 -2.544 RESID 231 (T): CA 60.030 60.030 63.190 -3.159 RESID 231 (T): CB 68.540 68.540 70.448 -1.908 RESID 231 (T): H 7.040 7.040 8.018 -0.978 RESID 232 (Q): N 114.740 114.740 116.311 -1.571 RESID 232 (Q): HA 5.090 5.090 4.498 0.592 RESID 232 (Q): C 175.790 175.790 175.352 0.438 RESID 232 (Q): CA 53.650 53.650 55.860 -2.210 RESID 232 (Q): CB 30.520 30.520 30.287 0.233 RESID 232 (Q): H 8.110 8.110 8.262 -0.152 RESID 233 (L): N 112.480 112.480 118.663 -6.183 RESID 233 (L): HA 4.460 4.460 4.472 -0.012 RESID 233 (L): C 172.610 172.610 175.574 -2.964 RESID 233 (L): CA 52.460 52.460 55.318 -2.858 RESID 233 (L): CB 39.140 39.140 44.094 -4.954 RESID 233 (L): H 6.980 6.980 7.976 -0.996 RESID 234 (L): N 115.860 115.860 122.203 -6.343 RESID 234 (L): HA 4.510 4.510 4.101 0.409 RESID 234 (L): C 178.330 178.330 175.802 2.528 RESID 234 (L): CA 51.900 51.900 55.564 -3.664 RESID 234 (L): CB 40.950 40.950 41.458 -0.508 RESID 234 (L): H 7.560 7.560 8.073 -0.513 RESID 235 (Y): N 125.850 125.850 120.208 5.642 RESID 235 (Y): HA 4.790 4.790 4.766 0.024 RESID 235 (Y): C 176.260 176.260 175.349 0.911 RESID 235 (Y): CA 57.750 57.750 56.887 0.863 RESID 235 (Y): CB 37.100 37.100 39.918 -2.818 RESID 235 (Y): H 9.750 9.750 7.846 1.904 RESID 236 (K): N 123.880 123.880 124.369 -0.489 RESID 236 (K): HA 3.930 3.930 4.539 -0.609 RESID 236 (K): C 178.280 178.280 175.846 2.434 RESID 236 (K): CA 59.210 59.210 55.577 3.633 RESID 236 (K): CB 30.430 30.430 33.108 -2.678 RESID 236 (K): H 9.340 9.340 8.617 0.723 RESID 237 (F): N 117.150 117.150 120.994 -3.844 RESID 237 (F): HA 4.460 4.460 4.719 -0.259 RESID 237 (F): C 173.930 173.930 175.477 -1.547 RESID 237 (F): CA 58.510 58.510 56.573 1.937 RESID 237 (F): CB 38.370 38.370 39.012 -0.642 RESID 237 (F): H 9.120 9.120 8.283 0.837 RESID 238 (E): HA 4.160 4.160 4.317 -0.157 RESID 238 (E): C 175.650 175.650 176.115 -0.465 RESID 238 (E): CA 55.070 55.070 56.916 -1.846 RESID 238 (E): CB 31.540 31.540 30.281 1.259 RESID 239 (R): N 120.330 120.330 119.233 1.097 RESID 239 (R): HA 4.250 4.250 4.473 -0.223 RESID 239 (R): C 174.490 174.490 174.227 0.263 RESID 239 (R): CA 60.410 60.410 55.539 4.871 RESID 239 (R): H 7.980 7.980 8.229 -0.249 RESID 240 (P): N 115.390 115.390 115.135 0.255 RESID 240 (P): HA 4.360 4.360 5.243 -0.883 RESID 240 (P): C 176.330 176.330 176.422 -0.092 RESID 240 (P): CA 64.400 64.400 63.294 1.106 RESID 240 (P): CB 62.240 62.240 64.870 -2.630 RESID 240 (P): H 8.090 8.090 8.593 -0.503 N HA C CA CB H RESID 202 (K): -9.208 -0.415 0.767 1.302 -2.896 -0.220 RESID 203 (S): -11.018 -0.356 0.482 2.548 -1.082 -0.737 RESID 204 (R): ----- -0.185 -0.080 -1.535 -1.943 ----- RESID 205 (G): 13.742 0.006 -3.542 -0.981 -1.010 -0.529 RESID 206 (N): -2.071 0.145 -3.718 -3.425 -0.354 -0.666 RESID 207 (T): -0.786 0.035 -4.250 -4.710 -0.454 -0.867 RESID 208 (D): 2.332 -0.107 -1.559 -5.493 0.982 0.557 RESID 209 (N): ----- 0.059 -3.729 -3.588 -1.197 ----- RESID 210 (K): 1.998 0.268 -4.254 -4.762 -1.039 -0.040 RESID 211 (E): -0.252 0.009 -4.379 -3.907 -1.462 -0.100 RESID 212 (Y): 0.724 0.117 -3.477 -3.487 -1.618 -0.005 RESID 213 (A): 0.855 0.253 -3.040 -3.486 -2.272 -0.417 RESID 214 (V): 2.429 -0.089 -2.692 -2.253 -1.492 0.205 RESID 215 (N): -0.796 -0.108 -1.095 -1.733 -2.327 0.114 RESID 216 (E): 1.945 -0.144 -1.675 -1.690 -0.762 -0.807 RESID 217 (V): 1.775 -0.375 -3.338 -0.624 -1.513 -0.096 RESID 218 (V): 2.054 -0.363 -1.262 -0.095 -2.077 0.633 RESID 219 (A): 2.028 -0.434 0.871 2.399 -2.367 0.142 RESID 220 (G): 15.557 -0.229 -1.575 0.578 -0.248 0.206 RESID 221 (I): -6.354 -0.934 0.543 4.078 -2.547 -0.071 RESID 222 (K): ----- -0.891 -0.062 2.480 -0.524 ----- RESID 223 (E): -4.132 -0.427 1.504 3.026 -3.345 -0.154 RESID 224 (Y): -1.902 0.001 0.171 -1.021 -2.054 0.114 RESID 225 (F): -6.770 -0.898 -0.940 2.537 -2.894 0.652 RESID 226 (N): -9.450 -0.237 3.055 2.838 -5.920 0.099 RESID 227 (V): -6.626 -0.014 0.744 1.563 -0.986 -0.554 RESID 228 (M): ----- -0.511 0.109 -0.722 -1.823 ----- RESID 229 (L): -1.181 -0.846 -2.007 -1.478 -5.214 -0.803 RESID 230 (G): 10.183 -0.075 -2.246 -4.123 -2.577 0.074 RESID 231 (T): 12.911 -0.146 -2.544 -3.159 -1.908 -0.978 RESID 232 (Q): -1.571 0.592 0.438 -2.210 0.233 -0.152 RESID 233 (L): -6.183 -0.012 -2.964 -2.858 -4.954 -0.996 RESID 234 (L): -6.343 0.409 2.528 -3.664 -0.508 -0.513 RESID 235 (Y): 5.642 0.024 0.911 0.863 -2.818 1.904 RESID 236 (K): -0.489 -0.609 2.434 3.633 -2.678 0.723 RESID 237 (F): -3.844 -0.259 -1.547 1.937 -0.642 0.837 RESID 238 (E): ----- -0.157 -0.465 -1.846 1.259 ----- RESID 239 (R): 1.097 -0.223 0.263 4.871 ----- -0.249 RESID 240 (P): 0.255 -0.883 -0.092 1.106 -2.630 -0.503 DATA CS_STAT_INFO N RMS: 6.034 ppm Count: 65 Average Difference: 0.826 +/- 6.023 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 82 Average Difference: 0.219 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 2.169 ppm Count: 79 Average Difference: 1.432 +/- 1.639 ppm DATA CS_STAT_INFO CA RMS: 2.385 ppm Count: 80 Average Difference: 1.188 +/- 2.081 ppm DATA CS_STAT_INFO CB RMS: 2.180 ppm Count: 74 Average Difference: 1.772 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 65 Average Difference: 0.087 +/- 0.561 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 120.870 -1.540 RESID 201 (R): HA 3.560 3.560 4.729 -1.169 RESID 201 (R): C 176.850 176.850 175.030 1.820 RESID 201 (R): CA 55.340 55.340 55.095 0.245 RESID 201 (R): CB 27.020 27.020 31.185 -4.165 RESID 201 (R): H 8.370 8.370 7.381 0.989 RESID 202 (K): N 118.540 118.540 123.697 -5.157 RESID 202 (K): HA 4.010 4.010 4.548 -0.538 RESID 202 (K): C 176.090 176.090 176.446 -0.356 RESID 202 (K): CA 56.960 56.960 55.873 1.087 RESID 202 (K): CB 30.590 30.590 34.588 -3.998 RESID 202 (K): H 7.940 7.940 8.364 -0.424 RESID 203 (S): N 113.880 113.880 124.158 -10.278 RESID 203 (S): HA 4.320 4.320 4.926 -0.606 RESID 203 (S): C 172.900 172.900 173.076 -0.176 RESID 203 (S): CA 57.870 57.870 56.017 1.853 RESID 203 (S): CB 61.700 61.700 62.641 -0.940 RESID 203 (S): H 7.700 7.700 8.478 -0.778 RESID 204 (R): HA 4.240 4.240 4.289 -0.049 RESID 204 (R): C 174.810 174.810 174.818 -0.008 RESID 204 (R): CA 54.270 54.270 56.094 -1.824 RESID 204 (R): CB 28.700 28.700 30.996 -2.296 RESID 205 (G): N 125.950 125.950 109.117 16.833 RESID 205 (G): HA 4.400 4.400 4.432 -0.032 RESID 205 (G): C 171.910 171.910 174.130 -2.220 RESID 205 (G): CA 43.570 43.570 44.241 -0.671 RESID 205 (G): CB 28.340 28.340 30.561 -2.221 RESID 205 (G): H 7.930 7.930 8.307 -0.377 RESID 206 (N): N 118.380 118.380 122.437 -4.057 RESID 206 (N): HA 4.760 4.760 4.829 -0.069 RESID 206 (N): C 173.810 173.810 177.847 -4.037 RESID 206 (N): CA 51.430 51.430 54.951 -3.521 RESID 206 (N): CB 37.090 37.090 38.069 -0.979 RESID 206 (N): H 8.330 8.330 8.893 -0.563 RESID 207 (T): N 119.850 119.850 120.667 -0.817 RESID 207 (T): HA 4.270 4.270 4.109 0.161 RESID 207 (T): C 172.560 172.560 176.952 -4.392 RESID 207 (T): CA 60.420 60.420 65.656 -5.236 RESID 207 (T): CB 67.750 67.750 68.286 -0.536 RESID 207 (T): H 7.830 7.830 8.556 -0.726 RESID 208 (D): N 121.180 121.180 118.573 2.607 RESID 208 (D): HA 4.550 4.550 5.076 -0.526 RESID 208 (D): C 174.170 174.170 175.973 -1.803 RESID 208 (D): CA 52.670 52.670 57.690 -5.020 RESID 208 (D): CB 39.120 39.120 38.194 0.926 RESID 208 (D): H 8.350 8.350 8.817 -0.467 RESID 209 (N): HA 4.600 4.600 4.470 0.130 RESID 209 (N): C 173.670 173.670 177.421 -3.751 RESID 209 (N): CA 52.110 52.110 56.160 -4.050 RESID 209 (N): CB 36.730 36.730 37.975 -1.245 RESID 210 (K): N 120.380 120.380 117.546 2.834 RESID 210 (K): HA 4.270 4.270 4.010 0.260 RESID 210 (K): C 174.910 174.910 178.671 -3.761 RESID 210 (K): CA 54.900 54.900 60.538 -5.638 RESID 210 (K): CB 30.670 30.670 32.300 -1.631 RESID 210 (K): H 8.210 8.210 8.475 -0.265 RESID 211 (E): N 120.740 120.740 120.880 -0.140 RESID 211 (E): HA 4.070 4.070 3.988 0.082 RESID 211 (E): C 174.810 174.810 179.239 -4.429 RESID 211 (E): CA 55.940 55.940 60.006 -4.066 RESID 211 (E): CB 27.700 27.700 29.476 -1.776 RESID 211 (E): H 8.380 8.380 8.205 0.175 RESID 212 (Y): N 119.430 119.430 118.812 0.618 RESID 212 (Y): HA 4.380 4.380 4.208 0.172 RESID 212 (Y): C 174.830 174.830 178.409 -3.579 RESID 212 (Y): CA 57.420 57.420 61.002 -3.582 RESID 212 (Y): CB 36.530 36.530 38.019 -1.489 RESID 212 (Y): H 7.940 7.940 8.097 -0.157 RESID 213 (A): N 121.810 121.810 120.403 1.407 RESID 213 (A): HA 4.260 4.260 4.002 0.258 RESID 213 (A): C 176.630 176.630 179.585 -2.955 RESID 213 (A): CA 51.990 51.990 55.302 -3.312 RESID 213 (A): CB 16.450 16.450 18.737 -2.287 RESID 213 (A): H 7.920 7.920 8.070 -0.150 RESID 214 (V): N 121.430 121.430 119.230 2.200 RESID 214 (V): HA 3.470 3.470 3.569 -0.099 RESID 214 (V): C 174.980 174.980 177.763 -2.783 RESID 214 (V): CA 64.190 64.190 66.506 -2.316 RESID 214 (V): CB 29.820 29.820 31.368 -1.548 RESID 214 (V): H 8.680 8.680 8.637 0.043 RESID 215 (N): N 117.460 117.460 118.136 -0.676 RESID 215 (N): HA 4.300 4.300 4.426 -0.126 RESID 215 (N): C 176.320 176.320 177.290 -0.970 RESID 215 (N): CA 54.190 54.190 55.971 -1.781 RESID 215 (N): CB 35.360 35.360 37.585 -2.225 RESID 215 (N): H 8.190 8.190 8.592 -0.402 RESID 216 (E): N 119.430 119.430 117.783 1.647 RESID 216 (E): HA 4.000 4.000 4.104 -0.104 RESID 216 (E): C 177.240 177.240 178.463 -1.223 RESID 216 (E): CA 57.180 57.180 58.994 -1.814 RESID 216 (E): CB 28.400 28.400 29.125 -0.725 RESID 216 (E): H 7.730 7.730 8.060 -0.330 RESID 217 (V): N 120.690 120.690 118.054 2.636 RESID 217 (V): HA 3.530 3.530 3.866 -0.336 RESID 217 (V): C 174.990 174.990 178.716 -3.726 RESID 217 (V): CA 64.310 64.310 64.936 -0.626 RESID 217 (V): CB 29.640 29.640 31.141 -1.501 RESID 217 (V): H 7.820 7.820 7.813 0.007 RESID 218 (V): N 117.010 117.010 115.836 1.174 RESID 218 (V): HA 3.500 3.500 3.808 -0.307 RESID 218 (V): C 175.200 175.200 176.762 -1.562 RESID 218 (V): CA 64.960 64.960 65.454 -0.494 RESID 218 (V): CB 29.710 29.710 31.825 -2.115 RESID 218 (V): H 8.260 8.260 7.883 0.377 RESID 219 (A): N 120.360 120.360 117.544 2.816 RESID 219 (A): HA 3.930 3.930 4.251 -0.321 RESID 219 (A): C 178.310 178.310 177.741 0.569 RESID 219 (A): CA 53.040 53.040 51.956 1.084 RESID 219 (A): CB 16.280 16.280 18.840 -2.560 RESID 219 (A): H 7.490 7.490 7.324 0.166 RESID 220 (G): N 124.250 124.250 108.896 15.354 RESID 220 (G): HA 4.250 4.250 4.244 0.006 RESID 220 (G): C 172.880 172.880 174.808 -1.928 RESID 220 (G): CA 44.130 44.130 44.142 -0.012 RESID 220 (G): CB 29.290 29.290 28.941 0.349 RESID 220 (G): H 7.640 7.640 7.481 0.159 RESID 221 (I): N 119.940 119.940 126.120 -6.180 RESID 221 (I): HA 3.290 3.290 4.185 -0.895 RESID 221 (I): C 175.100 175.100 174.775 0.325 RESID 221 (I): CA 64.070 64.070 60.090 3.980 RESID 221 (I): CB 35.260 35.260 37.762 -2.502 RESID 221 (I): H 8.130 8.130 8.087 0.043 RESID 222 (K): HA 3.430 3.430 4.289 -0.859 RESID 222 (K): C 175.280 175.280 175.206 0.074 RESID 222 (K): CA 59.270 59.270 57.003 2.267 RESID 222 (K): CB 30.670 30.670 31.266 -0.596 RESID 223 (E): N 116.150 116.150 122.473 -6.323 RESID 223 (E): HA 4.150 4.150 4.559 -0.409 RESID 223 (E): C 177.330 177.330 176.381 0.949 RESID 223 (E): CA 57.180 57.180 54.696 2.484 RESID 223 (E): CB 27.670 27.670 31.354 -3.684 RESID 223 (E): H 7.830 7.830 8.113 -0.283 RESID 224 (Y): N 119.760 119.760 122.361 -2.601 RESID 224 (Y): HA 4.480 4.480 4.546 -0.066 RESID 224 (Y): C 175.680 175.680 175.404 0.276 RESID 224 (Y): CA 57.520 57.520 57.920 -0.401 RESID 224 (Y): CB 36.940 36.940 39.229 -2.289 RESID 224 (Y): H 8.630 8.630 8.385 0.245 RESID 225 (F): N 120.090 120.090 125.990 -5.900 RESID 225 (F): HA 3.410 3.410 4.454 -1.044 RESID 225 (F): C 173.930 173.930 175.035 -1.105 RESID 225 (F): CA 61.600 61.600 59.157 2.443 RESID 225 (F): CB 36.590 36.590 39.645 -3.055 RESID 225 (F): H 9.220 9.220 8.760 0.460 RESID 226 (N): N 115.010 115.010 124.109 -9.099 RESID 226 (N): HA 4.470 4.470 4.937 -0.467 RESID 226 (N): C 176.630 176.630 173.105 3.525 RESID 226 (N): CA 54.160 54.160 51.040 3.120 RESID 226 (N): CB 35.800 35.800 41.766 -5.966 RESID 226 (N): H 8.210 8.210 7.977 0.233 RESID 227 (V): N 115.120 115.120 120.411 -5.291 RESID 227 (V): HA 4.300 4.300 4.343 -0.043 RESID 227 (V): C 174.960 174.960 173.948 1.012 RESID 227 (V): CA 61.320 61.320 59.658 1.661 RESID 227 (V): CB 30.670 30.670 32.815 -2.145 RESID 227 (V): H 7.430 7.430 8.317 -0.887 RESID 228 (M): HA 4.000 4.000 4.499 -0.499 RESID 228 (M): C 176.270 176.270 176.114 0.156 RESID 228 (M): CA 54.030 54.030 54.858 -0.828 RESID 228 (M): CB 31.510 31.510 33.615 -2.105 RESID 229 (L): N 122.180 122.180 123.251 -1.071 RESID 229 (L): HA 3.150 3.150 3.979 -0.829 RESID 229 (L): C 176.070 176.070 178.696 -2.626 RESID 229 (L): CA 55.860 55.860 58.165 -2.305 RESID 229 (L): CB 36.340 36.340 42.045 -5.705 RESID 229 (L): H 7.890 7.890 8.542 -0.652 RESID 230 (G): N 118.390 118.390 108.169 10.221 RESID 230 (G): HA 4.090 4.090 4.117 -0.027 RESID 230 (G): C 173.070 173.070 175.756 -2.686 RESID 230 (G): CA 43.150 43.150 47.209 -4.059 RESID 230 (G): CB 26.780 26.780 29.391 -2.611 RESID 230 (G): H 8.350 8.350 8.332 0.018 RESID 231 (T): N 124.790 124.790 111.336 13.454 RESID 231 (T): HA 4.280 4.280 4.434 -0.154 RESID 231 (T): C 173.260 173.260 175.486 -2.226 RESID 231 (T): CA 60.030 60.030 62.830 -2.800 RESID 231 (T): CB 68.540 68.540 70.609 -2.069 RESID 231 (T): H 7.040 7.040 7.679 -0.639 RESID 232 (Q): N 114.740 114.740 118.551 -3.811 RESID 232 (Q): HA 5.090 5.090 4.455 0.635 RESID 232 (Q): C 175.790 175.790 175.426 0.364 RESID 232 (Q): CA 53.650 53.650 55.795 -2.145 RESID 232 (Q): CB 30.520 30.520 29.071 1.449 RESID 232 (Q): H 8.110 8.110 8.169 -0.059 RESID 233 (L): N 112.480 112.480 126.287 -13.807 RESID 233 (L): HA 4.460 4.460 4.399 0.061 RESID 233 (L): C 172.610 172.610 178.333 -5.723 RESID 233 (L): CA 52.460 52.460 55.299 -2.839 RESID 233 (L): CB 39.140 39.140 42.890 -3.750 RESID 233 (L): H 6.980 6.980 9.083 -2.103 RESID 234 (L): N 115.860 115.860 118.636 -2.776 RESID 234 (L): HA 4.510 4.510 3.834 0.676 RESID 234 (L): C 178.330 178.330 176.591 1.739 RESID 234 (L): CA 51.900 51.900 57.501 -5.601 RESID 234 (L): CB 40.950 40.950 40.285 0.665 RESID 234 (L): H 7.560 7.560 8.088 -0.528 RESID 235 (Y): N 125.850 125.850 124.546 1.304 RESID 235 (Y): HA 4.790 4.790 4.644 0.146 RESID 235 (Y): C 176.260 176.260 175.372 0.888 RESID 235 (Y): CA 57.750 57.750 57.550 0.200 RESID 235 (Y): CB 37.100 37.100 39.017 -1.917 RESID 235 (Y): H 9.750 9.750 8.081 1.669 RESID 236 (K): N 123.880 123.880 126.931 -3.051 RESID 236 (K): HA 3.930 3.930 4.536 -0.606 RESID 236 (K): C 178.280 178.280 176.529 1.751 RESID 236 (K): CA 59.210 59.210 55.449 3.761 RESID 236 (K): CB 30.430 30.430 33.346 -2.916 RESID 236 (K): H 9.340 9.340 8.390 0.950 RESID 237 (F): N 117.150 117.150 121.602 -4.452 RESID 237 (F): HA 4.460 4.460 4.575 -0.115 RESID 237 (F): C 173.930 173.930 174.331 -0.401 RESID 237 (F): CA 58.510 58.510 56.221 2.288 RESID 237 (F): CB 38.370 38.370 38.970 -0.600 RESID 237 (F): H 9.120 9.120 8.412 0.708 RESID 238 (E): HA 4.160 4.160 4.395 -0.235 RESID 238 (E): C 175.650 175.650 175.928 -0.278 RESID 238 (E): CA 55.070 55.070 56.365 -1.295 RESID 238 (E): CB 31.540 31.540 29.323 2.217 RESID 239 (R): N 120.330 120.330 125.091 -4.761 RESID 239 (R): HA 4.250 4.250 4.204 0.046 RESID 239 (R): C 174.490 174.490 174.717 -0.227 RESID 239 (R): CA 60.410 60.410 55.546 4.864 RESID 239 (R): H 7.980 7.980 8.189 -0.209 RESID 240 (P): N 115.390 115.390 115.075 0.315 RESID 240 (P): HA 4.360 4.360 4.615 -0.255 RESID 240 (P): C 176.330 176.330 176.348 -0.018 RESID 240 (P): CA 64.400 64.400 62.577 1.823 RESID 240 (P): CB 62.240 62.240 63.844 -1.604 RESID 240 (P): H 8.090 8.090 8.214 -0.124 N HA C CA CB H RESID 202 (K): -5.157 -0.538 -0.356 1.087 -3.998 -0.424 RESID 203 (S): -10.278 -0.606 -0.176 1.853 -0.940 -0.778 RESID 204 (R): ----- -0.049 -0.008 -1.824 -2.296 ----- RESID 205 (G): 16.833 -0.032 -2.220 -0.671 -2.221 -0.377 RESID 206 (N): -4.057 -0.069 -4.037 -3.521 -0.979 -0.563 RESID 207 (T): -0.817 0.161 -4.392 -5.236 -0.536 -0.726 RESID 208 (D): 2.607 -0.526 -1.803 -5.020 0.926 -0.467 RESID 209 (N): ----- 0.130 -3.751 -4.050 -1.245 ----- RESID 210 (K): 2.834 0.260 -3.761 -5.638 -1.631 -0.265 RESID 211 (E): -0.140 0.082 -4.429 -4.066 -1.776 0.175 RESID 212 (Y): 0.618 0.172 -3.579 -3.582 -1.489 -0.157 RESID 213 (A): 1.407 0.258 -2.955 -3.312 -2.287 -0.150 RESID 214 (V): 2.200 -0.099 -2.783 -2.316 -1.548 0.043 RESID 215 (N): -0.676 -0.126 -0.970 -1.781 -2.225 -0.402 RESID 216 (E): 1.647 -0.104 -1.223 -1.814 -0.725 -0.330 RESID 217 (V): 2.636 -0.336 -3.726 -0.626 -1.501 0.007 RESID 218 (V): 1.174 -0.307 -1.562 -0.494 -2.115 0.377 RESID 219 (A): 2.816 -0.321 0.569 1.084 -2.560 0.166 RESID 220 (G): 15.354 0.006 -1.928 -0.012 0.349 0.159 RESID 221 (I): -6.180 -0.895 0.325 3.980 -2.502 0.043 RESID 222 (K): ----- -0.859 0.074 2.267 -0.596 ----- RESID 223 (E): -6.323 -0.409 0.949 2.484 -3.684 -0.283 RESID 224 (Y): -2.601 -0.066 0.276 -0.401 -2.289 0.245 RESID 225 (F): -5.900 -1.044 -1.105 2.443 -3.055 0.460 RESID 226 (N): -9.099 -0.467 3.525 3.120 -5.966 0.233 RESID 227 (V): -5.291 -0.043 1.012 1.661 -2.145 -0.887 RESID 228 (M): ----- -0.499 0.156 -0.828 -2.105 ----- RESID 229 (L): -1.071 -0.829 -2.626 -2.305 -5.705 -0.652 RESID 230 (G): 10.221 -0.027 -2.686 -4.059 -2.611 0.018 RESID 231 (T): 13.454 -0.154 -2.226 -2.800 -2.069 -0.639 RESID 232 (Q): -3.811 0.635 0.364 -2.145 1.449 -0.059 RESID 233 (L): -13.807 0.061 -5.723 -2.839 -3.750 -2.103 RESID 234 (L): -2.776 0.676 1.739 -5.601 0.665 -0.528 RESID 235 (Y): 1.304 0.146 0.888 0.200 -1.917 1.669 RESID 236 (K): -3.051 -0.606 1.751 3.761 -2.916 0.950 RESID 237 (F): -4.452 -0.115 -0.401 2.288 -0.600 0.708 RESID 238 (E): ----- -0.235 -0.278 -1.295 2.217 ----- RESID 239 (R): -4.761 0.046 -0.227 4.864 ----- -0.209 RESID 240 (P): 0.315 -0.255 -0.018 1.823 -1.604 -0.124 DATA CS_STAT_INFO N RMS: 6.047 ppm Count: 65 Average Difference: 1.079 +/- 5.997 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 82 Average Difference: 0.194 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 2.288 ppm Count: 79 Average Difference: 1.573 +/- 1.672 ppm DATA CS_STAT_INFO CA RMS: 2.504 ppm Count: 80 Average Difference: 1.332 +/- 2.134 ppm DATA CS_STAT_INFO CB RMS: 2.264 ppm Count: 74 Average Difference: 1.799 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 65 Average Difference: 0.113 +/- 0.599 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 117.934 1.396 RESID 201 (R): HA 3.560 3.560 4.638 -1.078 RESID 201 (R): C 176.850 176.850 175.455 1.395 RESID 201 (R): CA 55.340 55.340 55.197 0.143 RESID 201 (R): CB 27.020 27.020 31.078 -4.058 RESID 201 (R): H 8.370 8.370 8.397 -0.027 RESID 202 (K): N 118.540 118.540 123.725 -5.185 RESID 202 (K): HA 4.010 4.010 4.095 -0.085 RESID 202 (K): C 176.090 176.090 176.355 -0.265 RESID 202 (K): CA 56.960 56.960 57.055 -0.095 RESID 202 (K): CB 30.590 30.590 31.555 -0.965 RESID 202 (K): H 7.940 7.940 8.541 -0.601 RESID 203 (S): N 113.880 113.880 123.798 -9.918 RESID 203 (S): HA 4.320 4.320 4.822 -0.502 RESID 203 (S): C 172.900 172.900 172.522 0.378 RESID 203 (S): CA 57.870 57.870 55.822 2.049 RESID 203 (S): CB 61.700 61.700 62.948 -1.248 RESID 203 (S): H 7.700 7.700 8.094 -0.394 RESID 204 (R): HA 4.240 4.240 4.336 -0.096 RESID 204 (R): C 174.810 174.810 174.386 0.424 RESID 204 (R): CA 54.270 54.270 55.616 -1.346 RESID 204 (R): CB 28.700 28.700 30.795 -2.095 RESID 205 (G): N 125.950 125.950 109.112 16.838 RESID 205 (G): HA 4.400 4.400 4.370 0.030 RESID 205 (G): C 171.910 171.910 174.552 -2.642 RESID 205 (G): CA 43.570 43.570 44.520 -0.950 RESID 205 (G): CB 28.340 28.340 29.821 -1.481 RESID 205 (G): H 7.930 7.930 8.386 -0.456 RESID 206 (N): N 118.380 118.380 119.719 -1.339 RESID 206 (N): HA 4.760 4.760 4.641 0.119 RESID 206 (N): C 173.810 173.810 177.575 -3.765 RESID 206 (N): CA 51.430 51.430 54.959 -3.529 RESID 206 (N): CB 37.090 37.090 38.342 -1.252 RESID 206 (N): H 8.330 8.330 8.792 -0.462 RESID 207 (T): N 119.850 119.850 120.264 -0.414 RESID 207 (T): HA 4.270 4.270 4.061 0.209 RESID 207 (T): C 172.560 172.560 176.888 -4.328 RESID 207 (T): CA 60.420 60.420 65.887 -5.467 RESID 207 (T): CB 67.750 67.750 68.292 -0.542 RESID 207 (T): H 7.830 7.830 8.656 -0.826 RESID 208 (D): N 121.180 121.180 117.774 3.406 RESID 208 (D): HA 4.550 4.550 4.628 -0.078 RESID 208 (D): C 174.170 174.170 176.509 -2.339 RESID 208 (D): CA 52.670 52.670 58.106 -5.436 RESID 208 (D): CB 39.120 39.120 38.072 1.048 RESID 208 (D): H 8.350 8.350 8.272 0.078 RESID 209 (N): HA 4.600 4.600 4.472 0.128 RESID 209 (N): C 173.670 173.670 177.427 -3.757 RESID 209 (N): CA 52.110 52.110 56.148 -4.038 RESID 209 (N): CB 36.730 36.730 37.941 -1.211 RESID 210 (K): N 120.380 120.380 117.381 2.999 RESID 210 (K): HA 4.270 4.270 4.036 0.234 RESID 210 (K): C 174.910 174.910 178.880 -3.970 RESID 210 (K): CA 54.900 54.900 60.037 -5.137 RESID 210 (K): CB 30.670 30.670 31.967 -1.297 RESID 210 (K): H 8.210 8.210 8.526 -0.316 RESID 211 (E): N 120.740 120.740 120.197 0.543 RESID 211 (E): HA 4.070 4.070 4.025 0.045 RESID 211 (E): C 174.810 174.810 179.511 -4.701 RESID 211 (E): CA 55.940 55.940 59.768 -3.828 RESID 211 (E): CB 27.700 27.700 29.128 -1.429 RESID 211 (E): H 8.380 8.380 8.386 -0.006 RESID 212 (Y): N 119.430 119.430 119.233 0.197 RESID 212 (Y): HA 4.380 4.380 4.235 0.145 RESID 212 (Y): C 174.830 174.830 178.185 -3.355 RESID 212 (Y): CA 57.420 57.420 61.099 -3.679 RESID 212 (Y): CB 36.530 36.530 38.124 -1.594 RESID 212 (Y): H 7.940 7.940 8.224 -0.284 RESID 213 (A): N 121.810 121.810 119.998 1.812 RESID 213 (A): HA 4.260 4.260 3.871 0.389 RESID 213 (A): C 176.630 176.630 180.138 -3.508 RESID 213 (A): CA 51.990 51.990 55.470 -3.480 RESID 213 (A): CB 16.450 16.450 18.681 -2.231 RESID 213 (A): H 7.920 7.920 8.379 -0.459 RESID 214 (V): N 121.430 121.430 118.723 2.707 RESID 214 (V): HA 3.470 3.470 3.582 -0.112 RESID 214 (V): C 174.980 174.980 177.868 -2.888 RESID 214 (V): CA 64.190 64.190 66.171 -1.981 RESID 214 (V): CB 29.820 29.820 31.344 -1.524 RESID 214 (V): H 8.680 8.680 8.562 0.118 RESID 215 (N): N 117.460 117.460 118.388 -0.928 RESID 215 (N): HA 4.300 4.300 4.404 -0.104 RESID 215 (N): C 176.320 176.320 177.411 -1.091 RESID 215 (N): CA 54.190 54.190 55.989 -1.799 RESID 215 (N): CB 35.360 35.360 37.651 -2.291 RESID 215 (N): H 8.190 8.190 8.255 -0.065 RESID 216 (E): N 119.430 119.430 117.535 1.895 RESID 216 (E): HA 4.000 4.000 4.494 -0.494 RESID 216 (E): C 177.240 177.240 178.015 -0.775 RESID 216 (E): CA 57.180 57.180 58.468 -1.288 RESID 216 (E): CB 28.400 28.400 29.490 -1.090 RESID 216 (E): H 7.730 7.730 8.561 -0.831 RESID 217 (V): N 120.690 120.690 117.741 2.949 RESID 217 (V): HA 3.530 3.530 3.947 -0.417 RESID 217 (V): C 174.990 174.990 178.624 -3.634 RESID 217 (V): CA 64.310 64.310 64.678 -0.368 RESID 217 (V): CB 29.640 29.640 31.339 -1.699 RESID 217 (V): H 7.820 7.820 7.900 -0.080 RESID 218 (V): N 117.010 117.010 116.550 0.460 RESID 218 (V): HA 3.500 3.500 3.825 -0.325 RESID 218 (V): C 175.200 175.200 177.357 -2.157 RESID 218 (V): CA 64.960 64.960 65.482 -0.522 RESID 218 (V): CB 29.710 29.710 31.971 -2.261 RESID 218 (V): H 8.260 8.260 7.825 0.435 RESID 219 (A): N 120.360 120.360 117.993 2.367 RESID 219 (A): HA 3.930 3.930 4.191 -0.261 RESID 219 (A): C 178.310 178.310 177.574 0.736 RESID 219 (A): CA 53.040 53.040 52.131 0.909 RESID 219 (A): CB 16.280 16.280 18.928 -2.648 RESID 219 (A): H 7.490 7.490 7.332 0.158 RESID 220 (G): N 124.250 124.250 108.763 15.487 RESID 220 (G): HA 4.250 4.250 4.252 -0.002 RESID 220 (G): C 172.880 172.880 174.921 -2.041 RESID 220 (G): CA 44.130 44.130 44.351 -0.221 RESID 220 (G): CB 29.290 29.290 29.528 -0.238 RESID 220 (G): H 7.640 7.640 7.348 0.292 RESID 221 (I): N 119.940 119.940 125.920 -5.980 RESID 221 (I): HA 3.290 3.290 4.202 -0.912 RESID 221 (I): C 175.100 175.100 174.540 0.560 RESID 221 (I): CA 64.070 64.070 59.339 4.731 RESID 221 (I): CB 35.260 35.260 37.261 -2.001 RESID 221 (I): H 8.130 8.130 8.160 -0.030 RESID 222 (K): HA 3.430 3.430 4.360 -0.930 RESID 222 (K): C 175.280 175.280 175.036 0.244 RESID 222 (K): CA 59.270 59.270 56.657 2.614 RESID 222 (K): CB 30.670 30.670 31.247 -0.577 RESID 223 (E): N 116.150 116.150 122.059 -5.909 RESID 223 (E): HA 4.150 4.150 4.477 -0.327 RESID 223 (E): C 177.330 177.330 176.444 0.886 RESID 223 (E): CA 57.180 57.180 54.928 2.252 RESID 223 (E): CB 27.670 27.670 30.772 -3.102 RESID 223 (E): H 7.830 7.830 8.158 -0.328 RESID 224 (Y): N 119.760 119.760 125.764 -6.004 RESID 224 (Y): HA 4.480 4.480 4.366 0.114 RESID 224 (Y): C 175.680 175.680 175.631 0.049 RESID 224 (Y): CA 57.520 57.520 58.300 -0.780 RESID 224 (Y): CB 36.940 36.940 39.166 -2.226 RESID 224 (Y): H 8.630 8.630 8.652 -0.022 RESID 225 (F): N 120.090 120.090 126.291 -6.201 RESID 225 (F): HA 3.410 3.410 4.373 -0.963 RESID 225 (F): C 173.930 173.930 174.891 -0.961 RESID 225 (F): CA 61.600 61.600 59.094 2.506 RESID 225 (F): CB 36.590 36.590 38.970 -2.380 RESID 225 (F): H 9.220 9.220 8.681 0.539 RESID 226 (N): N 115.010 115.010 125.235 -10.225 RESID 226 (N): HA 4.470 4.470 4.611 -0.141 RESID 226 (N): C 176.630 176.630 173.399 3.231 RESID 226 (N): CA 54.160 54.160 50.990 3.170 RESID 226 (N): CB 35.800 35.800 41.464 -5.664 RESID 226 (N): H 8.210 8.210 8.387 -0.177 RESID 227 (V): N 115.120 115.120 121.379 -6.259 RESID 227 (V): HA 4.300 4.300 4.391 -0.091 RESID 227 (V): C 174.960 174.960 174.279 0.681 RESID 227 (V): CA 61.320 61.320 59.336 1.984 RESID 227 (V): CB 30.670 30.670 31.508 -0.838 RESID 227 (V): H 7.430 7.430 7.957 -0.527 RESID 228 (M): HA 4.000 4.000 4.394 -0.394 RESID 228 (M): C 176.270 176.270 176.171 0.099 RESID 228 (M): CA 54.030 54.030 55.326 -1.296 RESID 228 (M): CB 31.510 31.510 33.713 -2.203 RESID 229 (L): N 122.180 122.180 122.873 -0.693 RESID 229 (L): HA 3.150 3.150 3.906 -0.756 RESID 229 (L): C 176.070 176.070 178.080 -2.010 RESID 229 (L): CA 55.860 55.860 58.147 -2.287 RESID 229 (L): CB 36.340 36.340 42.146 -5.806 RESID 229 (L): H 7.890 7.890 8.484 -0.594 RESID 230 (G): N 118.390 118.390 105.399 12.991 RESID 230 (G): HA 4.090 4.090 4.160 -0.070 RESID 230 (G): C 173.070 173.070 175.533 -2.463 RESID 230 (G): CA 43.150 43.150 46.407 -3.257 RESID 230 (G): CB 26.780 26.780 29.059 -2.279 RESID 230 (G): H 8.350 8.350 8.522 -0.172 RESID 231 (T): N 124.790 124.790 112.942 11.848 RESID 231 (T): HA 4.280 4.280 4.528 -0.248 RESID 231 (T): C 173.260 173.260 175.631 -2.371 RESID 231 (T): CA 60.030 60.030 62.873 -2.843 RESID 231 (T): CB 68.540 68.540 70.590 -2.050 RESID 231 (T): H 7.040 7.040 7.671 -0.631 RESID 232 (Q): N 114.740 114.740 118.949 -4.209 RESID 232 (Q): HA 5.090 5.090 4.417 0.673 RESID 232 (Q): C 175.790 175.790 174.333 1.457 RESID 232 (Q): CA 53.650 53.650 55.934 -2.284 RESID 232 (Q): CB 30.520 30.520 29.245 1.275 RESID 232 (Q): H 8.110 8.110 8.272 -0.162 RESID 233 (L): N 112.480 112.480 129.521 -17.041 RESID 233 (L): HA 4.460 4.460 4.319 0.141 RESID 233 (L): C 172.610 172.610 176.691 -4.081 RESID 233 (L): CA 52.460 52.460 53.978 -1.518 RESID 233 (L): CB 39.140 39.140 40.770 -1.630 RESID 233 (L): H 6.980 6.980 8.701 -1.721 RESID 234 (L): N 115.860 115.860 125.075 -9.215 RESID 234 (L): HA 4.510 4.510 4.513 -0.003 RESID 234 (L): C 178.330 178.330 177.069 1.261 RESID 234 (L): CA 51.900 51.900 53.666 -1.766 RESID 234 (L): CB 40.950 40.950 43.252 -2.302 RESID 234 (L): H 7.560 7.560 7.967 -0.407 RESID 235 (Y): N 125.850 125.850 122.460 3.390 RESID 235 (Y): HA 4.790 4.790 4.418 0.372 RESID 235 (Y): C 176.260 176.260 175.077 1.183 RESID 235 (Y): CA 57.750 57.750 58.518 -0.768 RESID 235 (Y): CB 37.100 37.100 38.445 -1.345 RESID 235 (Y): H 9.750 9.750 8.303 1.447 RESID 236 (K): N 123.880 123.880 126.986 -3.106 RESID 236 (K): HA 3.930 3.930 4.611 -0.681 RESID 236 (K): C 178.280 178.280 175.327 2.953 RESID 236 (K): CA 59.210 59.210 56.144 3.066 RESID 236 (K): CB 30.430 30.430 34.088 -3.658 RESID 236 (K): H 9.340 9.340 8.500 0.840 RESID 237 (F): N 117.150 117.150 123.424 -6.274 RESID 237 (F): HA 4.460 4.460 4.815 -0.355 RESID 237 (F): C 173.930 173.930 174.280 -0.350 RESID 237 (F): CA 58.510 58.510 55.326 3.184 RESID 237 (F): CB 38.370 38.370 39.383 -1.013 RESID 237 (F): H 9.120 9.120 8.386 0.734 RESID 238 (E): HA 4.160 4.160 4.371 -0.211 RESID 238 (E): C 175.650 175.650 175.842 -0.192 RESID 238 (E): CA 55.070 55.070 56.356 -1.286 RESID 238 (E): CB 31.540 31.540 28.574 2.966 RESID 239 (R): N 120.330 120.330 123.856 -3.526 RESID 239 (R): HA 4.250 4.250 4.209 0.041 RESID 239 (R): C 174.490 174.490 176.081 -1.591 RESID 239 (R): CA 60.410 60.410 55.945 4.465 RESID 239 (R): H 7.980 7.980 8.080 -0.100 RESID 240 (P): N 115.390 115.390 114.760 0.630 RESID 240 (P): HA 4.360 4.360 4.671 -0.311 RESID 240 (P): C 176.330 176.330 178.030 -1.700 RESID 240 (P): CA 64.400 64.400 63.714 0.686 RESID 240 (P): CB 62.240 62.240 63.886 -1.646 RESID 240 (P): H 8.090 8.090 8.306 -0.216 N HA C CA CB H RESID 202 (K): -5.185 -0.085 -0.265 -0.095 -0.965 -0.601 RESID 203 (S): -9.918 -0.502 0.378 2.049 -1.248 -0.394 RESID 204 (R): ----- -0.096 0.424 -1.346 -2.095 ----- RESID 205 (G): 16.838 0.030 -2.642 -0.950 -1.481 -0.456 RESID 206 (N): -1.339 0.119 -3.765 -3.529 -1.252 -0.462 RESID 207 (T): -0.414 0.209 -4.328 -5.467 -0.542 -0.826 RESID 208 (D): 3.406 -0.078 -2.339 -5.436 1.048 0.078 RESID 209 (N): ----- 0.128 -3.757 -4.038 -1.211 ----- RESID 210 (K): 2.999 0.234 -3.970 -5.137 -1.297 -0.316 RESID 211 (E): 0.543 0.045 -4.701 -3.828 -1.429 -0.006 RESID 212 (Y): 0.197 0.145 -3.355 -3.679 -1.594 -0.284 RESID 213 (A): 1.812 0.389 -3.508 -3.480 -2.231 -0.459 RESID 214 (V): 2.707 -0.112 -2.888 -1.981 -1.524 0.118 RESID 215 (N): -0.928 -0.104 -1.091 -1.799 -2.291 -0.065 RESID 216 (E): 1.895 -0.494 -0.775 -1.288 -1.090 -0.831 RESID 217 (V): 2.949 -0.417 -3.634 -0.368 -1.699 -0.080 RESID 218 (V): 0.460 -0.325 -2.157 -0.522 -2.261 0.435 RESID 219 (A): 2.367 -0.261 0.736 0.909 -2.648 0.158 RESID 220 (G): 15.487 -0.002 -2.041 -0.221 -0.238 0.292 RESID 221 (I): -5.980 -0.912 0.560 4.731 -2.001 -0.030 RESID 222 (K): ----- -0.930 0.244 2.614 -0.577 ----- RESID 223 (E): -5.909 -0.327 0.886 2.252 -3.102 -0.328 RESID 224 (Y): -6.004 0.114 0.049 -0.780 -2.226 -0.022 RESID 225 (F): -6.201 -0.963 -0.961 2.506 -2.380 0.539 RESID 226 (N): -10.225 -0.141 3.231 3.170 -5.664 -0.177 RESID 227 (V): -6.259 -0.091 0.681 1.984 -0.838 -0.527 RESID 228 (M): ----- -0.394 0.099 -1.296 -2.203 ----- RESID 229 (L): -0.693 -0.756 -2.010 -2.287 -5.806 -0.594 RESID 230 (G): 12.991 -0.070 -2.463 -3.257 -2.279 -0.172 RESID 231 (T): 11.848 -0.248 -2.371 -2.843 -2.050 -0.631 RESID 232 (Q): -4.209 0.673 1.457 -2.284 1.275 -0.162 RESID 233 (L): -17.041 0.141 -4.081 -1.518 -1.630 -1.721 RESID 234 (L): -9.215 -0.003 1.261 -1.766 -2.302 -0.407 RESID 235 (Y): 3.390 0.372 1.183 -0.768 -1.345 1.447 RESID 236 (K): -3.106 -0.681 2.953 3.066 -3.658 0.840 RESID 237 (F): -6.274 -0.355 -0.350 3.184 -1.013 0.734 RESID 238 (E): ----- -0.211 -0.192 -1.286 2.966 ----- RESID 239 (R): -3.526 0.041 -1.591 4.465 ----- -0.100 RESID 240 (P): 0.630 -0.311 -1.700 0.686 -1.646 -0.216 DATA CS_STAT_INFO N RMS: 6.451 ppm Count: 65 Average Difference: 1.234 +/- 6.381 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 82 Average Difference: 0.174 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 2.282 ppm Count: 79 Average Difference: 1.563 +/- 1.673 ppm DATA CS_STAT_INFO CA RMS: 2.374 ppm Count: 80 Average Difference: 1.243 +/- 2.036 ppm DATA CS_STAT_INFO CB RMS: 2.100 ppm Count: 74 Average Difference: 1.655 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 65 Average Difference: 0.148 +/- 0.546 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 124.664 -5.334 RESID 201 (R): HA 3.560 3.560 4.500 -0.940 RESID 201 (R): C 176.850 176.850 175.431 1.419 RESID 201 (R): CA 55.340 55.340 55.922 -0.582 RESID 201 (R): CB 27.020 27.020 30.979 -3.959 RESID 201 (R): H 8.370 8.370 8.135 0.235 RESID 202 (K): N 118.540 118.540 127.319 -8.779 RESID 202 (K): HA 4.010 4.010 4.360 -0.350 RESID 202 (K): C 176.090 176.090 175.061 1.029 RESID 202 (K): CA 56.960 56.960 55.542 1.418 RESID 202 (K): CB 30.590 30.590 33.752 -3.162 RESID 202 (K): H 7.940 7.940 7.994 -0.054 RESID 203 (S): N 113.880 113.880 124.573 -10.693 RESID 203 (S): HA 4.320 4.320 4.667 -0.347 RESID 203 (S): C 172.900 172.900 172.919 -0.019 RESID 203 (S): CA 57.870 57.870 55.767 2.103 RESID 203 (S): CB 61.700 61.700 62.517 -0.817 RESID 203 (S): H 7.700 7.700 8.297 -0.597 RESID 204 (R): HA 4.240 4.240 4.377 -0.137 RESID 204 (R): C 174.810 174.810 175.056 -0.246 RESID 204 (R): CA 54.270 54.270 55.544 -1.274 RESID 204 (R): CB 28.700 28.700 30.748 -2.049 RESID 205 (G): N 125.950 125.950 106.886 19.064 RESID 205 (G): HA 4.400 4.400 4.473 -0.073 RESID 205 (G): C 171.910 171.910 174.296 -2.386 RESID 205 (G): CA 43.570 43.570 44.441 -0.871 RESID 205 (G): CB 28.340 28.340 29.488 -1.148 RESID 205 (G): H 7.930 7.930 8.276 -0.346 RESID 206 (N): N 118.380 118.380 120.174 -1.794 RESID 206 (N): HA 4.760 4.760 4.822 -0.062 RESID 206 (N): C 173.810 173.810 177.641 -3.831 RESID 206 (N): CA 51.430 51.430 54.035 -2.604 RESID 206 (N): CB 37.090 37.090 38.111 -1.020 RESID 206 (N): H 8.330 8.330 8.942 -0.612 RESID 207 (T): N 119.850 119.850 121.418 -1.568 RESID 207 (T): HA 4.270 4.270 4.114 0.156 RESID 207 (T): C 172.560 172.560 176.716 -4.156 RESID 207 (T): CA 60.420 60.420 65.209 -4.789 RESID 207 (T): CB 67.750 67.750 68.293 -0.543 RESID 207 (T): H 7.830 7.830 8.603 -0.773 RESID 208 (D): N 121.180 121.180 118.620 2.560 RESID 208 (D): HA 4.550 4.550 4.855 -0.305 RESID 208 (D): C 174.170 174.170 176.808 -2.638 RESID 208 (D): CA 52.670 52.670 58.102 -5.432 RESID 208 (D): CB 39.120 39.120 37.940 1.180 RESID 208 (D): H 8.350 8.350 8.130 0.220 RESID 209 (N): HA 4.600 4.600 4.482 0.118 RESID 209 (N): C 173.670 173.670 177.531 -3.861 RESID 209 (N): CA 52.110 52.110 56.162 -4.052 RESID 209 (N): CB 36.730 36.730 37.988 -1.258 RESID 210 (K): N 120.380 120.380 117.444 2.936 RESID 210 (K): HA 4.270 4.270 4.010 0.260 RESID 210 (K): C 174.910 174.910 178.773 -3.863 RESID 210 (K): CA 54.900 54.900 60.490 -5.590 RESID 210 (K): CB 30.670 30.670 32.255 -1.585 RESID 210 (K): H 8.210 8.210 8.345 -0.135 RESID 211 (E): N 120.740 120.740 120.732 0.008 RESID 211 (E): HA 4.070 4.070 4.015 0.055 RESID 211 (E): C 174.810 174.810 179.399 -4.589 RESID 211 (E): CA 55.940 55.940 59.909 -3.969 RESID 211 (E): CB 27.700 27.700 29.544 -1.844 RESID 211 (E): H 8.380 8.380 8.509 -0.129 RESID 212 (Y): N 119.430 119.430 119.037 0.393 RESID 212 (Y): HA 4.380 4.380 4.211 0.169 RESID 212 (Y): C 174.830 174.830 178.317 -3.487 RESID 212 (Y): CA 57.420 57.420 60.996 -3.576 RESID 212 (Y): CB 36.530 36.530 38.019 -1.489 RESID 212 (Y): H 7.940 7.940 8.601 -0.661 RESID 213 (A): N 121.810 121.810 120.604 1.206 RESID 213 (A): HA 4.260 4.260 3.997 0.263 RESID 213 (A): C 176.630 176.630 179.607 -2.977 RESID 213 (A): CA 51.990 51.990 55.348 -3.358 RESID 213 (A): CB 16.450 16.450 18.771 -2.321 RESID 213 (A): H 7.920 7.920 8.035 -0.115 RESID 214 (V): N 121.430 121.430 118.747 2.683 RESID 214 (V): HA 3.470 3.470 3.571 -0.101 RESID 214 (V): C 174.980 174.980 177.771 -2.791 RESID 214 (V): CA 64.190 64.190 66.275 -2.085 RESID 214 (V): CB 29.820 29.820 31.265 -1.445 RESID 214 (V): H 8.680 8.680 8.619 0.061 RESID 215 (N): N 117.460 117.460 118.336 -0.876 RESID 215 (N): HA 4.300 4.300 4.427 -0.127 RESID 215 (N): C 176.320 176.320 177.198 -0.878 RESID 215 (N): CA 54.190 54.190 55.959 -1.768 RESID 215 (N): CB 35.360 35.360 37.582 -2.222 RESID 215 (N): H 8.190 8.190 8.503 -0.313 RESID 216 (E): N 119.430 119.430 117.532 1.898 RESID 216 (E): HA 4.000 4.000 4.111 -0.111 RESID 216 (E): C 177.240 177.240 178.425 -1.185 RESID 216 (E): CA 57.180 57.180 58.984 -1.804 RESID 216 (E): CB 28.400 28.400 29.097 -0.697 RESID 216 (E): H 7.730 7.730 8.065 -0.335 RESID 217 (V): N 120.690 120.690 118.210 2.480 RESID 217 (V): HA 3.530 3.530 3.871 -0.341 RESID 217 (V): C 174.990 174.990 177.965 -2.975 RESID 217 (V): CA 64.310 64.310 64.866 -0.556 RESID 217 (V): CB 29.640 29.640 31.290 -1.649 RESID 217 (V): H 7.820 7.820 7.863 -0.043 RESID 218 (V): N 117.010 117.010 116.094 0.916 RESID 218 (V): HA 3.500 3.500 3.839 -0.339 RESID 218 (V): C 175.200 175.200 177.829 -2.629 RESID 218 (V): CA 64.960 64.960 65.627 -0.667 RESID 218 (V): CB 29.710 29.710 32.371 -2.661 RESID 218 (V): H 8.260 8.260 7.627 0.633 RESID 219 (A): N 120.360 120.360 118.577 1.783 RESID 219 (A): HA 3.930 3.930 4.187 -0.257 RESID 219 (A): C 178.310 178.310 178.249 0.061 RESID 219 (A): CA 53.040 53.040 52.547 0.493 RESID 219 (A): CB 16.280 16.280 19.161 -2.881 RESID 219 (A): H 7.490 7.490 7.268 0.222 RESID 220 (G): N 124.250 124.250 109.488 14.762 RESID 220 (G): HA 4.250 4.250 4.190 0.060 RESID 220 (G): C 172.880 172.880 174.769 -1.889 RESID 220 (G): CA 44.130 44.130 44.768 -0.638 RESID 220 (G): CB 29.290 29.290 29.206 0.084 RESID 220 (G): H 7.640 7.640 7.499 0.141 RESID 221 (I): N 119.940 119.940 125.496 -5.556 RESID 221 (I): HA 3.290 3.290 4.301 -1.011 RESID 221 (I): C 175.100 175.100 174.481 0.619 RESID 221 (I): CA 64.070 64.070 59.454 4.616 RESID 221 (I): CB 35.260 35.260 37.913 -2.653 RESID 221 (I): H 8.130 8.130 8.097 0.033 RESID 222 (K): HA 3.430 3.430 4.361 -0.931 RESID 222 (K): C 175.280 175.280 175.667 -0.387 RESID 222 (K): CA 59.270 59.270 56.745 2.526 RESID 222 (K): CB 30.670 30.670 31.911 -1.241 RESID 223 (E): N 116.150 116.150 120.346 -4.196 RESID 223 (E): HA 4.150 4.150 4.243 -0.093 RESID 223 (E): C 177.330 177.330 176.407 0.923 RESID 223 (E): CA 57.180 57.180 56.044 1.136 RESID 223 (E): CB 27.670 27.670 30.286 -2.616 RESID 223 (E): H 7.830 7.830 8.390 -0.560 RESID 224 (Y): N 119.760 119.760 119.869 -0.109 RESID 224 (Y): HA 4.480 4.480 4.341 0.139 RESID 224 (Y): C 175.680 175.680 173.850 1.830 RESID 224 (Y): CA 57.520 57.520 58.200 -0.680 RESID 224 (Y): CB 36.940 36.940 38.975 -2.035 RESID 224 (Y): H 8.630 8.630 7.966 0.664 RESID 225 (F): N 120.090 120.090 124.146 -4.056 RESID 225 (F): HA 3.410 3.410 4.418 -1.008 RESID 225 (F): C 173.930 173.930 174.910 -0.980 RESID 225 (F): CA 61.600 61.600 59.016 2.584 RESID 225 (F): CB 36.590 36.590 38.962 -2.373 RESID 225 (F): H 9.220 9.220 8.621 0.599 RESID 226 (N): N 115.010 115.010 123.863 -8.853 RESID 226 (N): HA 4.470 4.470 4.693 -0.223 RESID 226 (N): C 176.630 176.630 173.807 2.823 RESID 226 (N): CA 54.160 54.160 51.492 2.668 RESID 226 (N): CB 35.800 35.800 41.759 -5.959 RESID 226 (N): H 8.210 8.210 8.334 -0.124 RESID 227 (V): N 115.120 115.120 122.224 -7.104 RESID 227 (V): HA 4.300 4.300 4.397 -0.097 RESID 227 (V): C 174.960 174.960 173.943 1.017 RESID 227 (V): CA 61.320 61.320 59.576 1.744 RESID 227 (V): CB 30.670 30.670 32.079 -1.409 RESID 227 (V): H 7.430 7.430 8.062 -0.632 RESID 228 (M): HA 4.000 4.000 4.362 -0.362 RESID 228 (M): C 176.270 176.270 175.914 0.356 RESID 228 (M): CA 54.030 54.030 55.345 -1.315 RESID 228 (M): CB 31.510 31.510 33.261 -1.751 RESID 229 (L): N 122.180 122.180 122.020 0.160 RESID 229 (L): HA 3.150 3.150 4.010 -0.860 RESID 229 (L): C 176.070 176.070 177.289 -1.219 RESID 229 (L): CA 55.860 55.860 57.426 -1.566 RESID 229 (L): CB 36.340 36.340 42.086 -5.746 RESID 229 (L): H 7.890 7.890 8.407 -0.517 RESID 230 (G): N 118.390 118.390 105.720 12.670 RESID 230 (G): HA 4.090 4.090 4.151 -0.061 RESID 230 (G): C 173.070 173.070 174.920 -1.850 RESID 230 (G): CA 43.150 43.150 46.383 -3.232 RESID 230 (G): CB 26.780 26.780 29.026 -2.246 RESID 230 (G): H 8.350 8.350 8.440 -0.090 RESID 231 (T): N 124.790 124.790 112.873 11.917 RESID 231 (T): HA 4.280 4.280 4.472 -0.192 RESID 231 (T): C 173.260 173.260 176.179 -2.919 RESID 231 (T): CA 60.030 60.030 63.935 -3.905 RESID 231 (T): CB 68.540 68.540 70.394 -1.853 RESID 231 (T): H 7.040 7.040 7.618 -0.578 RESID 232 (Q): N 114.740 114.740 117.161 -2.421 RESID 232 (Q): HA 5.090 5.090 4.321 0.769 RESID 232 (Q): C 175.790 175.790 175.240 0.550 RESID 232 (Q): CA 53.650 53.650 56.512 -2.862 RESID 232 (Q): CB 30.520 30.520 30.700 -0.180 RESID 232 (Q): H 8.110 8.110 8.373 -0.263 RESID 233 (L): N 112.480 112.480 124.627 -12.147 RESID 233 (L): HA 4.460 4.460 4.036 0.424 RESID 233 (L): C 172.610 172.610 177.166 -4.556 RESID 233 (L): CA 52.460 52.460 55.518 -3.058 RESID 233 (L): CB 39.140 39.140 41.228 -2.088 RESID 233 (L): H 6.980 6.980 8.210 -1.230 RESID 234 (L): N 115.860 115.860 124.107 -8.247 RESID 234 (L): HA 4.510 4.510 4.520 -0.010 RESID 234 (L): C 178.330 178.330 177.041 1.289 RESID 234 (L): CA 51.900 51.900 55.498 -3.598 RESID 234 (L): CB 40.950 40.950 42.007 -1.057 RESID 234 (L): H 7.560 7.560 8.103 -0.543 RESID 235 (Y): N 125.850 125.850 118.473 7.377 RESID 235 (Y): HA 4.790 4.790 4.567 0.223 RESID 235 (Y): C 176.260 176.260 175.004 1.256 RESID 235 (Y): CA 57.750 57.750 57.800 -0.050 RESID 235 (Y): CB 37.100 37.100 38.893 -1.793 RESID 235 (Y): H 9.750 9.750 7.668 2.082 RESID 236 (K): N 123.880 123.880 122.553 1.327 RESID 236 (K): HA 3.930 3.930 4.609 -0.679 RESID 236 (K): C 178.280 178.280 175.523 2.757 RESID 236 (K): CA 59.210 59.210 55.460 3.750 RESID 236 (K): CB 30.430 30.430 34.040 -3.610 RESID 236 (K): H 9.340 9.340 7.639 1.701 RESID 237 (F): N 117.150 117.150 123.217 -6.067 RESID 237 (F): HA 4.460 4.460 4.678 -0.218 RESID 237 (F): C 173.930 173.930 174.804 -0.874 RESID 237 (F): CA 58.510 58.510 56.691 1.819 RESID 237 (F): CB 38.370 38.370 38.777 -0.407 RESID 237 (F): H 9.120 9.120 8.602 0.518 RESID 238 (E): HA 4.160 4.160 4.524 -0.364 RESID 238 (E): C 175.650 175.650 176.058 -0.408 RESID 238 (E): CA 55.070 55.070 55.928 -0.859 RESID 238 (E): CB 31.540 31.540 29.399 2.141 RESID 239 (R): N 120.330 120.330 125.145 -4.815 RESID 239 (R): HA 4.250 4.250 4.057 0.193 RESID 239 (R): C 174.490 174.490 175.451 -0.961 RESID 239 (R): CA 60.410 60.410 55.545 4.865 RESID 239 (R): H 7.980 7.980 8.202 -0.222 RESID 240 (P): N 115.390 115.390 115.563 -0.173 RESID 240 (P): HA 4.360 4.360 4.488 -0.128 RESID 240 (P): C 176.330 176.330 177.900 -1.570 RESID 240 (P): CA 64.400 64.400 64.508 -0.108 RESID 240 (P): CB 62.240 62.240 63.298 -1.058 RESID 240 (P): H 8.090 8.090 8.935 -0.845 N HA C CA CB H RESID 202 (K): -8.779 -0.350 1.029 1.418 -3.162 -0.054 RESID 203 (S): -10.693 -0.347 -0.019 2.103 -0.817 -0.597 RESID 204 (R): ----- -0.137 -0.246 -1.274 -2.049 ----- RESID 205 (G): 19.064 -0.073 -2.386 -0.871 -1.148 -0.346 RESID 206 (N): -1.794 -0.062 -3.831 -2.604 -1.020 -0.612 RESID 207 (T): -1.568 0.156 -4.156 -4.789 -0.543 -0.773 RESID 208 (D): 2.560 -0.305 -2.638 -5.432 1.180 0.220 RESID 209 (N): ----- 0.118 -3.861 -4.052 -1.258 ----- RESID 210 (K): 2.936 0.260 -3.863 -5.590 -1.585 -0.135 RESID 211 (E): 0.008 0.055 -4.589 -3.969 -1.844 -0.129 RESID 212 (Y): 0.393 0.169 -3.487 -3.576 -1.489 -0.661 RESID 213 (A): 1.206 0.263 -2.977 -3.358 -2.321 -0.115 RESID 214 (V): 2.683 -0.101 -2.791 -2.085 -1.445 0.061 RESID 215 (N): -0.876 -0.127 -0.878 -1.768 -2.222 -0.313 RESID 216 (E): 1.898 -0.111 -1.185 -1.804 -0.697 -0.335 RESID 217 (V): 2.480 -0.341 -2.975 -0.556 -1.649 -0.043 RESID 218 (V): 0.916 -0.339 -2.629 -0.667 -2.661 0.633 RESID 219 (A): 1.783 -0.257 0.061 0.493 -2.881 0.222 RESID 220 (G): 14.762 0.060 -1.889 -0.638 0.084 0.141 RESID 221 (I): -5.556 -1.011 0.619 4.616 -2.653 0.033 RESID 222 (K): ----- -0.931 -0.387 2.526 -1.241 ----- RESID 223 (E): -4.196 -0.093 0.923 1.136 -2.616 -0.560 RESID 224 (Y): -0.109 0.139 1.830 -0.680 -2.035 0.664 RESID 225 (F): -4.056 -1.008 -0.980 2.584 -2.373 0.599 RESID 226 (N): -8.853 -0.223 2.823 2.668 -5.959 -0.124 RESID 227 (V): -7.104 -0.097 1.017 1.744 -1.409 -0.632 RESID 228 (M): ----- -0.362 0.356 -1.315 -1.751 ----- RESID 229 (L): 0.160 -0.860 -1.219 -1.566 -5.746 -0.517 RESID 230 (G): 12.670 -0.061 -1.850 -3.232 -2.246 -0.090 RESID 231 (T): 11.917 -0.192 -2.919 -3.905 -1.853 -0.578 RESID 232 (Q): -2.421 0.769 0.550 -2.862 -0.180 -0.263 RESID 233 (L): -12.147 0.424 -4.556 -3.058 -2.088 -1.230 RESID 234 (L): -8.247 -0.010 1.289 -3.598 -1.057 -0.543 RESID 235 (Y): 7.377 0.223 1.256 -0.050 -1.793 2.082 RESID 236 (K): 1.327 -0.679 2.757 3.750 -3.610 1.701 RESID 237 (F): -6.067 -0.218 -0.874 1.819 -0.407 0.518 RESID 238 (E): ----- -0.364 -0.408 -0.859 2.141 ----- RESID 239 (R): -4.815 0.193 -0.961 4.865 ----- -0.222 RESID 240 (P): -0.173 -0.128 -1.570 -0.108 -1.058 -0.845 DATA CS_STAT_INFO N RMS: 6.132 ppm Count: 65 Average Difference: 0.828 +/- 6.123 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 82 Average Difference: 0.163 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 2.247 ppm Count: 79 Average Difference: 1.529 +/- 1.656 ppm DATA CS_STAT_INFO CA RMS: 2.457 ppm Count: 80 Average Difference: 1.384 +/- 2.044 ppm DATA CS_STAT_INFO CB RMS: 2.142 ppm Count: 74 Average Difference: 1.749 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 65 Average Difference: 0.065 +/- 0.613 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 121.757 -2.427 RESID 201 (R): HA 3.560 3.560 4.247 -0.687 RESID 201 (R): C 176.850 176.850 176.264 0.586 RESID 201 (R): CA 55.340 55.340 57.321 -1.981 RESID 201 (R): CB 27.020 27.020 31.236 -4.216 RESID 201 (R): H 8.370 8.370 8.011 0.359 RESID 202 (K): N 118.540 118.540 121.559 -3.019 RESID 202 (K): HA 4.010 4.010 4.208 -0.198 RESID 202 (K): C 176.090 176.090 176.772 -0.682 RESID 202 (K): CA 56.960 56.960 56.704 0.256 RESID 202 (K): CB 30.590 30.590 32.455 -1.865 RESID 202 (K): H 7.940 7.940 8.138 -0.198 RESID 203 (S): N 113.880 113.880 122.769 -8.889 RESID 203 (S): HA 4.320 4.320 4.469 -0.149 RESID 203 (S): C 172.900 172.900 173.901 -1.001 RESID 203 (S): CA 57.870 57.870 56.758 1.113 RESID 203 (S): CB 61.700 61.700 62.251 -0.551 RESID 203 (S): H 7.700 7.700 8.344 -0.644 RESID 204 (R): HA 4.240 4.240 4.153 0.087 RESID 204 (R): C 174.810 174.810 174.939 -0.129 RESID 204 (R): CA 54.270 54.270 56.851 -2.581 RESID 204 (R): CB 28.700 28.700 30.678 -1.978 RESID 205 (G): N 125.950 125.950 104.467 21.483 RESID 205 (G): HA 4.400 4.400 4.208 0.192 RESID 205 (G): C 171.910 171.910 174.093 -2.183 RESID 205 (G): CA 43.570 43.570 45.285 -1.714 RESID 205 (G): CB 28.340 28.340 29.630 -1.290 RESID 205 (G): H 7.930 7.930 7.635 0.295 RESID 206 (N): N 118.380 118.380 121.910 -3.530 RESID 206 (N): HA 4.760 4.760 4.772 -0.012 RESID 206 (N): C 173.810 173.810 177.453 -3.643 RESID 206 (N): CA 51.430 51.430 54.995 -3.565 RESID 206 (N): CB 37.090 37.090 37.926 -0.836 RESID 206 (N): H 8.330 8.330 8.702 -0.372 RESID 207 (T): N 119.850 119.850 120.542 -0.692 RESID 207 (T): HA 4.270 4.270 4.127 0.143 RESID 207 (T): C 172.560 172.560 176.546 -3.986 RESID 207 (T): CA 60.420 60.420 65.310 -4.890 RESID 207 (T): CB 67.750 67.750 68.299 -0.549 RESID 207 (T): H 7.830 7.830 8.459 -0.629 RESID 208 (D): N 121.180 121.180 118.525 2.655 RESID 208 (D): HA 4.550 4.550 4.544 0.006 RESID 208 (D): C 174.170 174.170 176.323 -2.153 RESID 208 (D): CA 52.670 52.670 58.193 -5.523 RESID 208 (D): CB 39.120 39.120 38.089 1.031 RESID 208 (D): H 8.350 8.350 8.896 -0.546 RESID 209 (N): HA 4.600 4.600 4.482 0.118 RESID 209 (N): C 173.670 173.670 177.403 -3.733 RESID 209 (N): CA 52.110 52.110 56.105 -3.994 RESID 209 (N): CB 36.730 36.730 38.015 -1.285 RESID 210 (K): N 120.380 120.380 117.576 2.804 RESID 210 (K): HA 4.270 4.270 4.043 0.227 RESID 210 (K): C 174.910 174.910 178.876 -3.966 RESID 210 (K): CA 54.900 54.900 60.304 -5.404 RESID 210 (K): CB 30.670 30.670 32.210 -1.540 RESID 210 (K): H 8.210 8.210 8.452 -0.242 RESID 211 (E): N 120.740 120.740 120.480 0.260 RESID 211 (E): HA 4.070 4.070 4.045 0.025 RESID 211 (E): C 174.810 174.810 179.493 -4.683 RESID 211 (E): CA 55.940 55.940 59.819 -3.879 RESID 211 (E): CB 27.700 27.700 29.093 -1.393 RESID 211 (E): H 8.380 8.380 8.766 -0.386 RESID 212 (Y): N 119.430 119.430 119.148 0.282 RESID 212 (Y): HA 4.380 4.380 4.246 0.134 RESID 212 (Y): C 174.830 174.830 178.270 -3.440 RESID 212 (Y): CA 57.420 57.420 60.848 -3.428 RESID 212 (Y): CB 36.530 36.530 38.187 -1.657 RESID 212 (Y): H 7.940 7.940 7.913 0.027 RESID 213 (A): N 121.810 121.810 120.517 1.293 RESID 213 (A): HA 4.260 4.260 3.933 0.327 RESID 213 (A): C 176.630 176.630 179.700 -3.070 RESID 213 (A): CA 51.990 51.990 55.540 -3.550 RESID 213 (A): CB 16.450 16.450 18.731 -2.281 RESID 213 (A): H 7.920 7.920 8.208 -0.288 RESID 214 (V): N 121.430 121.430 118.619 2.811 RESID 214 (V): HA 3.470 3.470 3.572 -0.102 RESID 214 (V): C 174.980 174.980 177.697 -2.717 RESID 214 (V): CA 64.190 64.190 66.499 -2.309 RESID 214 (V): CB 29.820 29.820 31.401 -1.581 RESID 214 (V): H 8.680 8.680 8.685 -0.005 RESID 215 (N): N 117.460 117.460 117.928 -0.468 RESID 215 (N): HA 4.300 4.300 4.405 -0.105 RESID 215 (N): C 176.320 176.320 177.074 -0.754 RESID 215 (N): CA 54.190 54.190 55.656 -1.466 RESID 215 (N): CB 35.360 35.360 37.644 -2.284 RESID 215 (N): H 8.190 8.190 8.075 0.115 RESID 216 (E): N 119.430 119.430 117.621 1.809 RESID 216 (E): HA 4.000 4.000 4.144 -0.144 RESID 216 (E): C 177.240 177.240 177.972 -0.732 RESID 216 (E): CA 57.180 57.180 58.910 -1.730 RESID 216 (E): CB 28.400 28.400 29.214 -0.814 RESID 216 (E): H 7.730 7.730 8.401 -0.671 RESID 217 (V): N 120.690 120.690 117.837 2.853 RESID 217 (V): HA 3.530 3.530 3.944 -0.414 RESID 217 (V): C 174.990 174.990 178.712 -3.722 RESID 217 (V): CA 64.310 64.310 64.881 -0.571 RESID 217 (V): CB 29.640 29.640 31.210 -1.570 RESID 217 (V): H 7.820 7.820 7.756 0.064 RESID 218 (V): N 117.010 117.010 115.602 1.408 RESID 218 (V): HA 3.500 3.500 3.856 -0.356 RESID 218 (V): C 175.200 175.200 176.460 -1.260 RESID 218 (V): CA 64.960 64.960 64.349 0.611 RESID 218 (V): CB 29.710 29.710 31.236 -1.526 RESID 218 (V): H 8.260 8.260 7.932 0.328 RESID 219 (A): N 120.360 120.360 117.663 2.697 RESID 219 (A): HA 3.930 3.930 4.371 -0.441 RESID 219 (A): C 178.310 178.310 177.397 0.913 RESID 219 (A): CA 53.040 53.040 51.022 2.018 RESID 219 (A): CB 16.280 16.280 18.582 -2.302 RESID 219 (A): H 7.490 7.490 7.249 0.241 RESID 220 (G): N 124.250 124.250 108.805 15.445 RESID 220 (G): HA 4.250 4.250 4.441 -0.191 RESID 220 (G): C 172.880 172.880 174.561 -1.681 RESID 220 (G): CA 44.130 44.130 43.819 0.311 RESID 220 (G): CB 29.290 29.290 29.089 0.201 RESID 220 (G): H 7.640 7.640 7.551 0.088 RESID 221 (I): N 119.940 119.940 126.209 -6.269 RESID 221 (I): HA 3.290 3.290 4.224 -0.934 RESID 221 (I): C 175.100 175.100 174.449 0.651 RESID 221 (I): CA 64.070 64.070 60.441 3.629 RESID 221 (I): CB 35.260 35.260 37.848 -2.588 RESID 221 (I): H 8.130 8.130 8.018 0.112 RESID 222 (K): HA 3.430 3.430 4.342 -0.912 RESID 222 (K): C 175.280 175.280 175.623 -0.343 RESID 222 (K): CA 59.270 59.270 56.790 2.480 RESID 222 (K): CB 30.670 30.670 32.056 -1.386 RESID 223 (E): N 116.150 116.150 122.944 -6.794 RESID 223 (E): HA 4.150 4.150 4.237 -0.088 RESID 223 (E): C 177.330 177.330 176.047 1.283 RESID 223 (E): CA 57.180 57.180 56.780 0.400 RESID 223 (E): CB 27.670 27.670 30.516 -2.846 RESID 223 (E): H 7.830 7.830 8.627 -0.797 RESID 224 (Y): N 119.760 119.760 119.626 0.134 RESID 224 (Y): HA 4.480 4.480 4.606 -0.126 RESID 224 (Y): C 175.680 175.680 174.152 1.528 RESID 224 (Y): CA 57.520 57.520 57.948 -0.428 RESID 224 (Y): CB 36.940 36.940 40.193 -3.253 RESID 224 (Y): H 8.630 8.630 8.037 0.593 RESID 225 (F): N 120.090 120.090 125.940 -5.850 RESID 225 (F): HA 3.410 3.410 4.908 -1.498 RESID 225 (F): C 173.930 173.930 174.797 -0.867 RESID 225 (F): CA 61.600 61.600 58.145 3.455 RESID 225 (F): CB 36.590 36.590 39.275 -2.685 RESID 225 (F): H 9.220 9.220 8.760 0.460 RESID 226 (N): N 115.010 115.010 125.184 -10.174 RESID 226 (N): HA 4.470 4.470 4.619 -0.149 RESID 226 (N): C 176.630 176.630 173.331 3.299 RESID 226 (N): CA 54.160 54.160 51.532 2.628 RESID 226 (N): CB 35.800 35.800 39.200 -3.400 RESID 226 (N): H 8.210 8.210 8.667 -0.457 RESID 227 (V): N 115.120 115.120 115.989 -0.869 RESID 227 (V): HA 4.300 4.300 3.191 1.109 RESID 227 (V): C 174.960 174.960 173.353 1.607 RESID 227 (V): CA 61.320 61.320 62.220 -0.900 RESID 227 (V): CB 30.670 30.670 30.625 0.045 RESID 227 (V): H 7.430 7.430 6.630 0.800 RESID 228 (M): HA 4.000 4.000 4.576 -0.576 RESID 228 (M): C 176.270 176.270 176.078 0.192 RESID 228 (M): CA 54.030 54.030 54.861 -0.831 RESID 228 (M): CB 31.510 31.510 33.350 -1.840 RESID 229 (L): N 122.180 122.180 122.142 0.038 RESID 229 (L): HA 3.150 3.150 4.073 -0.923 RESID 229 (L): C 176.070 176.070 177.105 -1.035 RESID 229 (L): CA 55.860 55.860 57.239 -1.379 RESID 229 (L): CB 36.340 36.340 41.552 -5.212 RESID 229 (L): H 7.890 7.890 8.593 -0.703 RESID 230 (G): N 118.390 118.390 106.845 11.545 RESID 230 (G): HA 4.090 4.090 4.199 -0.109 RESID 230 (G): C 173.070 173.070 174.877 -1.807 RESID 230 (G): CA 43.150 43.150 46.085 -2.935 RESID 230 (G): CB 26.780 26.780 29.483 -2.703 RESID 230 (G): H 8.350 8.350 8.323 0.027 RESID 231 (T): N 124.790 124.790 113.488 11.302 RESID 231 (T): HA 4.280 4.280 4.532 -0.252 RESID 231 (T): C 173.260 173.260 176.535 -3.275 RESID 231 (T): CA 60.030 60.030 63.517 -3.487 RESID 231 (T): CB 68.540 68.540 69.425 -0.885 RESID 231 (T): H 7.040 7.040 7.926 -0.886 RESID 232 (Q): N 114.740 114.740 115.331 -0.591 RESID 232 (Q): HA 5.090 5.090 4.318 0.772 RESID 232 (Q): C 175.790 175.790 176.296 -0.506 RESID 232 (Q): CA 53.650 53.650 55.733 -2.083 RESID 232 (Q): CB 30.520 30.520 30.785 -0.265 RESID 232 (Q): H 8.110 8.110 7.988 0.122 RESID 233 (L): N 112.480 112.480 124.697 -12.217 RESID 233 (L): HA 4.460 4.460 4.074 0.386 RESID 233 (L): C 172.610 172.610 176.209 -3.599 RESID 233 (L): CA 52.460 52.460 55.553 -3.094 RESID 233 (L): CB 39.140 39.140 41.339 -2.199 RESID 233 (L): H 6.980 6.980 7.932 -0.952 RESID 234 (L): N 115.860 115.860 121.454 -5.594 RESID 234 (L): HA 4.510 4.510 4.249 0.261 RESID 234 (L): C 178.330 178.330 176.611 1.719 RESID 234 (L): CA 51.900 51.900 54.767 -2.867 RESID 234 (L): CB 40.950 40.950 40.793 0.157 RESID 234 (L): H 7.560 7.560 7.732 -0.172 RESID 235 (Y): N 125.850 125.850 122.959 2.891 RESID 235 (Y): HA 4.790 4.790 4.424 0.366 RESID 235 (Y): C 176.260 176.260 176.297 -0.037 RESID 235 (Y): CA 57.750 57.750 57.865 -0.115 RESID 235 (Y): CB 37.100 37.100 38.648 -1.548 RESID 235 (Y): H 9.750 9.750 7.870 1.880 RESID 236 (K): N 123.880 123.880 128.411 -4.531 RESID 236 (K): HA 3.930 3.930 4.357 -0.427 RESID 236 (K): C 178.280 178.280 175.438 2.842 RESID 236 (K): CA 59.210 59.210 55.915 3.295 RESID 236 (K): CB 30.430 30.430 31.411 -0.981 RESID 236 (K): H 9.340 9.340 8.787 0.553 RESID 237 (F): N 117.150 117.150 120.634 -3.484 RESID 237 (F): HA 4.460 4.460 4.907 -0.447 RESID 237 (F): C 173.930 173.930 173.456 0.474 RESID 237 (F): CA 58.510 58.510 54.426 4.084 RESID 237 (F): CB 38.370 38.370 40.979 -2.609 RESID 237 (F): H 9.120 9.120 7.937 1.183 RESID 238 (E): HA 4.160 4.160 4.310 -0.150 RESID 238 (E): C 175.650 175.650 176.150 -0.500 RESID 238 (E): CA 55.070 55.070 56.563 -1.493 RESID 238 (E): CB 31.540 31.540 28.717 2.823 RESID 239 (R): N 120.330 120.330 126.748 -6.418 RESID 239 (R): HA 4.250 4.250 3.992 0.258 RESID 239 (R): C 174.490 174.490 174.469 0.021 RESID 239 (R): CA 60.410 60.410 56.161 4.249 RESID 239 (R): H 7.980 7.980 8.142 -0.162 RESID 240 (P): N 115.390 115.390 116.774 -1.384 RESID 240 (P): HA 4.360 4.360 4.819 -0.459 RESID 240 (P): C 176.330 176.330 175.704 0.626 RESID 240 (P): CA 64.400 64.400 63.289 1.111 RESID 240 (P): CB 62.240 62.240 64.412 -2.171 RESID 240 (P): H 8.090 8.090 8.339 -0.249 N HA C CA CB H RESID 202 (K): -3.019 -0.198 -0.682 0.256 -1.865 -0.198 RESID 203 (S): -8.889 -0.149 -1.001 1.113 -0.551 -0.644 RESID 204 (R): ----- 0.087 -0.129 -2.581 -1.978 ----- RESID 205 (G): 21.483 0.192 -2.183 -1.714 -1.290 0.295 RESID 206 (N): -3.530 -0.012 -3.643 -3.565 -0.836 -0.372 RESID 207 (T): -0.692 0.143 -3.986 -4.890 -0.549 -0.629 RESID 208 (D): 2.655 0.006 -2.153 -5.523 1.031 -0.546 RESID 209 (N): ----- 0.118 -3.733 -3.994 -1.285 ----- RESID 210 (K): 2.804 0.227 -3.966 -5.404 -1.540 -0.242 RESID 211 (E): 0.260 0.025 -4.683 -3.879 -1.393 -0.386 RESID 212 (Y): 0.282 0.134 -3.440 -3.428 -1.657 0.027 RESID 213 (A): 1.293 0.327 -3.070 -3.550 -2.281 -0.288 RESID 214 (V): 2.811 -0.102 -2.717 -2.309 -1.581 -0.005 RESID 215 (N): -0.468 -0.105 -0.754 -1.466 -2.284 0.115 RESID 216 (E): 1.809 -0.144 -0.732 -1.730 -0.814 -0.671 RESID 217 (V): 2.853 -0.414 -3.722 -0.571 -1.570 0.064 RESID 218 (V): 1.408 -0.356 -1.260 0.611 -1.526 0.328 RESID 219 (A): 2.697 -0.441 0.913 2.018 -2.302 0.241 RESID 220 (G): 15.445 -0.191 -1.681 0.311 0.201 0.088 RESID 221 (I): -6.269 -0.934 0.651 3.629 -2.588 0.112 RESID 222 (K): ----- -0.912 -0.343 2.480 -1.386 ----- RESID 223 (E): -6.794 -0.088 1.283 0.400 -2.846 -0.797 RESID 224 (Y): 0.134 -0.126 1.528 -0.428 -3.253 0.593 RESID 225 (F): -5.850 -1.498 -0.867 3.455 -2.685 0.460 RESID 226 (N): -10.174 -0.149 3.299 2.628 -3.400 -0.457 RESID 227 (V): -0.869 1.109 1.607 -0.900 0.045 0.800 RESID 228 (M): ----- -0.576 0.192 -0.831 -1.840 ----- RESID 229 (L): 0.038 -0.923 -1.035 -1.379 -5.212 -0.703 RESID 230 (G): 11.545 -0.109 -1.807 -2.935 -2.703 0.027 RESID 231 (T): 11.302 -0.252 -3.275 -3.487 -0.885 -0.886 RESID 232 (Q): -0.591 0.772 -0.506 -2.083 -0.265 0.122 RESID 233 (L): -12.217 0.386 -3.599 -3.094 -2.199 -0.952 RESID 234 (L): -5.594 0.261 1.719 -2.867 0.157 -0.172 RESID 235 (Y): 2.891 0.366 -0.037 -0.115 -1.548 1.880 RESID 236 (K): -4.531 -0.427 2.842 3.295 -0.981 0.553 RESID 237 (F): -3.484 -0.447 0.474 4.084 -2.609 1.183 RESID 238 (E): ----- -0.150 -0.500 -1.493 2.823 ----- RESID 239 (R): -6.418 0.258 0.021 4.249 ----- -0.162 RESID 240 (P): -1.384 -0.459 0.626 1.111 -2.171 -0.249 DATA CS_STAT_INFO N RMS: 6.285 ppm Count: 65 Average Difference: 0.604 +/- 6.304 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 82 Average Difference: 0.131 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 2.172 ppm Count: 79 Average Difference: 1.423 +/- 1.651 ppm DATA CS_STAT_INFO CA RMS: 2.496 ppm Count: 80 Average Difference: 1.419 +/- 2.066 ppm DATA CS_STAT_INFO CB RMS: 1.996 ppm Count: 74 Average Difference: 1.522 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 65 Average Difference: 0.025 +/- 0.650 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 123.398 -4.068 RESID 201 (R): HA 3.560 3.560 4.579 -1.019 RESID 201 (R): C 176.850 176.850 174.775 2.075 RESID 201 (R): CA 55.340 55.340 56.201 -0.861 RESID 201 (R): CB 27.020 27.020 32.202 -5.182 RESID 201 (R): H 8.370 8.370 8.328 0.042 RESID 202 (K): N 118.540 118.540 128.226 -9.686 RESID 202 (K): HA 4.010 4.010 4.543 -0.533 RESID 202 (K): C 176.090 176.090 175.471 0.619 RESID 202 (K): CA 56.960 56.960 56.306 0.653 RESID 202 (K): CB 30.590 30.590 33.103 -2.513 RESID 202 (K): H 7.940 7.940 8.180 -0.240 RESID 203 (S): N 113.880 113.880 124.783 -10.903 RESID 203 (S): HA 4.320 4.320 4.855 -0.535 RESID 203 (S): C 172.900 172.900 172.795 0.105 RESID 203 (S): CA 57.870 57.870 56.477 1.393 RESID 203 (S): CB 61.700 61.700 63.934 -2.234 RESID 203 (S): H 7.700 7.700 8.676 -0.976 RESID 204 (R): HA 4.240 4.240 4.374 -0.134 RESID 204 (R): C 174.810 174.810 174.474 0.336 RESID 204 (R): CA 54.270 54.270 55.961 -1.691 RESID 204 (R): CB 28.700 28.700 31.181 -2.482 RESID 205 (G): N 125.950 125.950 110.324 15.626 RESID 205 (G): HA 4.400 4.400 4.414 -0.014 RESID 205 (G): C 171.910 171.910 173.898 -1.988 RESID 205 (G): CA 43.570 43.570 44.618 -1.048 RESID 205 (G): CB 28.340 28.340 30.131 -1.791 RESID 205 (G): H 7.930 7.930 8.345 -0.415 RESID 206 (N): N 118.380 118.380 118.858 -0.478 RESID 206 (N): HA 4.760 4.760 4.807 -0.047 RESID 206 (N): C 173.810 173.810 177.687 -3.877 RESID 206 (N): CA 51.430 51.430 54.380 -2.950 RESID 206 (N): CB 37.090 37.090 37.654 -0.564 RESID 206 (N): H 8.330 8.330 8.813 -0.483 RESID 207 (T): N 119.850 119.850 120.723 -0.873 RESID 207 (T): HA 4.270 4.270 4.235 0.035 RESID 207 (T): C 172.560 172.560 176.784 -4.224 RESID 207 (T): CA 60.420 60.420 65.251 -4.831 RESID 207 (T): CB 67.750 67.750 68.184 -0.434 RESID 207 (T): H 7.830 7.830 8.576 -0.746 RESID 208 (D): N 121.180 121.180 118.467 2.713 RESID 208 (D): HA 4.550 4.550 4.593 -0.043 RESID 208 (D): C 174.170 174.170 176.229 -2.059 RESID 208 (D): CA 52.670 52.670 58.578 -5.908 RESID 208 (D): CB 39.120 39.120 37.975 1.145 RESID 208 (D): H 8.350 8.350 8.264 0.086 RESID 209 (N): HA 4.600 4.600 4.512 0.088 RESID 209 (N): C 173.670 173.670 177.461 -3.791 RESID 209 (N): CA 52.110 52.110 56.063 -3.953 RESID 209 (N): CB 36.730 36.730 38.009 -1.279 RESID 210 (K): N 120.380 120.380 117.056 3.324 RESID 210 (K): HA 4.270 4.270 4.048 0.222 RESID 210 (K): C 174.910 174.910 178.898 -3.988 RESID 210 (K): CA 54.900 54.900 59.942 -5.042 RESID 210 (K): CB 30.670 30.670 32.127 -1.457 RESID 210 (K): H 8.210 8.210 8.259 -0.049 RESID 211 (E): N 120.740 120.740 121.507 -0.767 RESID 211 (E): HA 4.070 4.070 4.042 0.028 RESID 211 (E): C 174.810 174.810 179.203 -4.393 RESID 211 (E): CA 55.940 55.940 60.093 -4.154 RESID 211 (E): CB 27.700 27.700 29.549 -1.849 RESID 211 (E): H 8.380 8.380 8.294 0.086 RESID 212 (Y): N 119.430 119.430 119.177 0.253 RESID 212 (Y): HA 4.380 4.380 4.236 0.144 RESID 212 (Y): C 174.830 174.830 178.418 -3.588 RESID 212 (Y): CA 57.420 57.420 60.926 -3.506 RESID 212 (Y): CB 36.530 36.530 38.247 -1.717 RESID 212 (Y): H 7.940 7.940 8.161 -0.221 RESID 213 (A): N 121.810 121.810 120.540 1.270 RESID 213 (A): HA 4.260 4.260 3.998 0.262 RESID 213 (A): C 176.630 176.630 179.693 -3.063 RESID 213 (A): CA 51.990 51.990 55.333 -3.343 RESID 213 (A): CB 16.450 16.450 18.729 -2.279 RESID 213 (A): H 7.920 7.920 8.360 -0.440 RESID 214 (V): N 121.430 121.430 118.759 2.671 RESID 214 (V): HA 3.470 3.470 3.596 -0.126 RESID 214 (V): C 174.980 174.980 177.584 -2.604 RESID 214 (V): CA 64.190 64.190 66.305 -2.115 RESID 214 (V): CB 29.820 29.820 31.317 -1.497 RESID 214 (V): H 8.680 8.680 8.549 0.131 RESID 215 (N): N 117.460 117.460 118.406 -0.946 RESID 215 (N): HA 4.300 4.300 4.466 -0.166 RESID 215 (N): C 176.320 176.320 176.879 -0.559 RESID 215 (N): CA 54.190 54.190 55.812 -1.622 RESID 215 (N): CB 35.360 35.360 37.780 -2.420 RESID 215 (N): H 8.190 8.190 8.045 0.145 RESID 216 (E): N 119.430 119.430 116.822 2.608 RESID 216 (E): HA 4.000 4.000 4.228 -0.228 RESID 216 (E): C 177.240 177.240 178.459 -1.219 RESID 216 (E): CA 57.180 57.180 58.572 -1.392 RESID 216 (E): CB 28.400 28.400 29.457 -1.057 RESID 216 (E): H 7.730 7.730 8.163 -0.433 RESID 217 (V): N 120.690 120.690 118.936 1.754 RESID 217 (V): HA 3.530 3.530 3.911 -0.381 RESID 217 (V): C 174.990 174.990 178.495 -3.505 RESID 217 (V): CA 64.310 64.310 64.992 -0.682 RESID 217 (V): CB 29.640 29.640 31.092 -1.452 RESID 217 (V): H 7.820 7.820 7.894 -0.074 RESID 218 (V): N 117.010 117.010 115.288 1.722 RESID 218 (V): HA 3.500 3.500 3.837 -0.337 RESID 218 (V): C 175.200 175.200 176.586 -1.386 RESID 218 (V): CA 64.960 64.960 65.306 -0.346 RESID 218 (V): CB 29.710 29.710 31.711 -2.001 RESID 218 (V): H 8.260 8.260 7.836 0.424 RESID 219 (A): N 120.360 120.360 117.782 2.578 RESID 219 (A): HA 3.930 3.930 4.318 -0.388 RESID 219 (A): C 178.310 178.310 177.701 0.609 RESID 219 (A): CA 53.040 53.040 51.196 1.844 RESID 219 (A): CB 16.280 16.280 18.793 -2.513 RESID 219 (A): H 7.490 7.490 7.328 0.162 RESID 220 (G): N 124.250 124.250 109.231 15.019 RESID 220 (G): HA 4.250 4.250 4.381 -0.131 RESID 220 (G): C 172.880 172.880 174.821 -1.941 RESID 220 (G): CA 44.130 44.130 43.764 0.367 RESID 220 (G): CB 29.290 29.290 29.057 0.233 RESID 220 (G): H 7.640 7.640 7.599 0.041 RESID 221 (I): N 119.940 119.940 125.934 -5.994 RESID 221 (I): HA 3.290 3.290 4.230 -0.940 RESID 221 (I): C 175.100 175.100 174.653 0.447 RESID 221 (I): CA 64.070 64.070 59.133 4.937 RESID 221 (I): CB 35.260 35.260 37.284 -2.024 RESID 221 (I): H 8.130 8.130 8.058 0.072 RESID 222 (K): HA 3.430 3.430 4.359 -0.929 RESID 222 (K): C 175.280 175.280 175.129 0.151 RESID 222 (K): CA 59.270 59.270 56.642 2.628 RESID 222 (K): CB 30.670 30.670 31.221 -0.551 RESID 223 (E): N 116.150 116.150 121.203 -5.053 RESID 223 (E): HA 4.150 4.150 4.508 -0.358 RESID 223 (E): C 177.330 177.330 176.069 1.261 RESID 223 (E): CA 57.180 57.180 54.803 2.377 RESID 223 (E): CB 27.670 27.670 31.297 -3.627 RESID 223 (E): H 7.830 7.830 8.170 -0.340 RESID 224 (Y): N 119.760 119.760 122.734 -2.974 RESID 224 (Y): HA 4.480 4.480 4.445 0.035 RESID 224 (Y): C 175.680 175.680 175.380 0.300 RESID 224 (Y): CA 57.520 57.520 58.460 -0.940 RESID 224 (Y): CB 36.940 36.940 39.167 -2.227 RESID 224 (Y): H 8.630 8.630 8.438 0.192 RESID 225 (F): N 120.090 120.090 125.479 -5.389 RESID 225 (F): HA 3.410 3.410 4.374 -0.964 RESID 225 (F): C 173.930 173.930 175.034 -1.104 RESID 225 (F): CA 61.600 61.600 58.986 2.614 RESID 225 (F): CB 36.590 36.590 39.339 -2.749 RESID 225 (F): H 9.220 9.220 8.499 0.721 RESID 226 (N): N 115.010 115.010 123.656 -8.646 RESID 226 (N): HA 4.470 4.470 4.806 -0.336 RESID 226 (N): C 176.630 176.630 173.519 3.111 RESID 226 (N): CA 54.160 54.160 51.510 2.650 RESID 226 (N): CB 35.800 35.800 41.186 -5.386 RESID 226 (N): H 8.210 8.210 7.829 0.381 RESID 227 (V): N 115.120 115.120 123.001 -7.881 RESID 227 (V): HA 4.300 4.300 4.397 -0.097 RESID 227 (V): C 174.960 174.960 174.611 0.349 RESID 227 (V): CA 61.320 61.320 60.487 0.833 RESID 227 (V): CB 30.670 30.670 31.479 -0.809 RESID 227 (V): H 7.430 7.430 8.376 -0.946 RESID 228 (M): HA 4.000 4.000 4.394 -0.394 RESID 228 (M): C 176.270 176.270 176.236 0.034 RESID 228 (M): CA 54.030 54.030 55.388 -1.358 RESID 228 (M): CB 31.510 31.510 33.571 -2.061 RESID 229 (L): N 122.180 122.180 121.470 0.710 RESID 229 (L): HA 3.150 3.150 3.992 -0.842 RESID 229 (L): C 176.070 176.070 177.390 -1.320 RESID 229 (L): CA 55.860 55.860 57.508 -1.647 RESID 229 (L): CB 36.340 36.340 42.257 -5.917 RESID 229 (L): H 7.890 7.890 8.401 -0.511 RESID 230 (G): N 118.390 118.390 104.950 13.440 RESID 230 (G): HA 4.090 4.090 4.126 -0.036 RESID 230 (G): C 173.070 173.070 175.027 -1.957 RESID 230 (G): CA 43.150 43.150 46.666 -3.515 RESID 230 (G): CB 26.780 26.780 29.122 -2.341 RESID 230 (G): H 8.350 8.350 8.593 -0.243 RESID 231 (T): N 124.790 124.790 111.954 12.836 RESID 231 (T): HA 4.280 4.280 4.518 -0.238 RESID 231 (T): C 173.260 173.260 176.313 -3.053 RESID 231 (T): CA 60.030 60.030 63.309 -3.279 RESID 231 (T): CB 68.540 68.540 70.661 -2.121 RESID 231 (T): H 7.040 7.040 7.616 -0.576 RESID 232 (Q): N 114.740 114.740 116.793 -2.053 RESID 232 (Q): HA 5.090 5.090 4.337 0.753 RESID 232 (Q): C 175.790 175.790 175.695 0.095 RESID 232 (Q): CA 53.650 53.650 56.812 -3.162 RESID 232 (Q): CB 30.520 30.520 30.889 -0.369 RESID 232 (Q): H 8.110 8.110 8.288 -0.178 RESID 233 (L): N 112.480 112.480 125.364 -12.884 RESID 233 (L): HA 4.460 4.460 3.958 0.502 RESID 233 (L): C 172.610 172.610 175.880 -3.270 RESID 233 (L): CA 52.460 52.460 55.832 -3.372 RESID 233 (L): CB 39.140 39.140 40.011 -0.871 RESID 233 (L): H 6.980 6.980 8.229 -1.249 RESID 234 (L): N 115.860 115.860 121.681 -5.821 RESID 234 (L): HA 4.510 4.510 4.230 0.280 RESID 234 (L): C 178.330 178.330 176.135 2.195 RESID 234 (L): CA 51.900 51.900 55.492 -3.592 RESID 234 (L): CB 40.950 40.950 41.808 -0.858 RESID 234 (L): H 7.560 7.560 7.720 -0.160 RESID 235 (Y): N 125.850 125.850 125.903 -0.053 RESID 235 (Y): HA 4.790 4.790 4.663 0.127 RESID 235 (Y): C 176.260 176.260 174.714 1.546 RESID 235 (Y): CA 57.750 57.750 56.687 1.063 RESID 235 (Y): CB 37.100 37.100 40.079 -2.979 RESID 235 (Y): H 9.750 9.750 8.071 1.679 RESID 236 (K): N 123.880 123.880 129.373 -5.493 RESID 236 (K): HA 3.930 3.930 4.523 -0.593 RESID 236 (K): C 178.280 178.280 175.912 2.368 RESID 236 (K): CA 59.210 59.210 56.210 3.000 RESID 236 (K): CB 30.430 30.430 32.095 -1.665 RESID 236 (K): H 9.340 9.340 8.826 0.514 RESID 237 (F): N 117.150 117.150 120.756 -3.606 RESID 237 (F): HA 4.460 4.460 4.277 0.183 RESID 237 (F): C 173.930 173.930 174.120 -0.190 RESID 237 (F): CA 58.510 58.510 57.449 1.061 RESID 237 (F): CB 38.370 38.370 37.599 0.771 RESID 237 (F): H 9.120 9.120 8.210 0.910 RESID 238 (E): HA 4.160 4.160 4.048 0.112 RESID 238 (E): C 175.650 175.650 177.376 -1.726 RESID 238 (E): CA 55.070 55.070 58.589 -3.519 RESID 238 (E): CB 31.540 31.540 29.859 1.681 RESID 239 (R): N 120.330 120.330 117.542 2.788 RESID 239 (R): HA 4.250 4.250 4.019 0.231 RESID 239 (R): C 174.490 174.490 176.938 -2.448 RESID 239 (R): CA 60.410 60.410 56.535 3.875 RESID 239 (R): H 7.980 7.980 8.363 -0.383 RESID 240 (P): N 115.390 115.390 117.897 -2.507 RESID 240 (P): HA 4.360 4.360 4.521 -0.161 RESID 240 (P): C 176.330 176.330 177.598 -1.268 RESID 240 (P): CA 64.400 64.400 64.854 -0.454 RESID 240 (P): CB 62.240 62.240 63.450 -1.210 RESID 240 (P): H 8.090 8.090 8.302 -0.212 N HA C CA CB H RESID 202 (K): -9.686 -0.533 0.619 0.653 -2.513 -0.240 RESID 203 (S): -10.903 -0.535 0.105 1.393 -2.234 -0.976 RESID 204 (R): ----- -0.134 0.336 -1.691 -2.482 ----- RESID 205 (G): 15.626 -0.014 -1.988 -1.048 -1.791 -0.415 RESID 206 (N): -0.478 -0.047 -3.877 -2.950 -0.564 -0.483 RESID 207 (T): -0.873 0.035 -4.224 -4.831 -0.434 -0.746 RESID 208 (D): 2.713 -0.043 -2.059 -5.908 1.145 0.086 RESID 209 (N): ----- 0.088 -3.791 -3.953 -1.279 ----- RESID 210 (K): 3.324 0.222 -3.988 -5.042 -1.457 -0.049 RESID 211 (E): -0.767 0.028 -4.393 -4.154 -1.849 0.086 RESID 212 (Y): 0.253 0.144 -3.588 -3.506 -1.717 -0.221 RESID 213 (A): 1.270 0.262 -3.063 -3.343 -2.279 -0.440 RESID 214 (V): 2.671 -0.126 -2.604 -2.115 -1.497 0.131 RESID 215 (N): -0.946 -0.166 -0.559 -1.622 -2.420 0.145 RESID 216 (E): 2.608 -0.228 -1.219 -1.392 -1.057 -0.433 RESID 217 (V): 1.754 -0.381 -3.505 -0.682 -1.452 -0.074 RESID 218 (V): 1.722 -0.337 -1.386 -0.346 -2.001 0.424 RESID 219 (A): 2.578 -0.388 0.609 1.844 -2.513 0.162 RESID 220 (G): 15.019 -0.131 -1.941 0.367 0.233 0.041 RESID 221 (I): -5.994 -0.940 0.447 4.937 -2.024 0.072 RESID 222 (K): ----- -0.929 0.151 2.628 -0.551 ----- RESID 223 (E): -5.053 -0.358 1.261 2.377 -3.627 -0.340 RESID 224 (Y): -2.974 0.035 0.300 -0.940 -2.227 0.192 RESID 225 (F): -5.389 -0.964 -1.104 2.614 -2.749 0.721 RESID 226 (N): -8.646 -0.336 3.111 2.650 -5.386 0.381 RESID 227 (V): -7.881 -0.097 0.349 0.833 -0.809 -0.946 RESID 228 (M): ----- -0.394 0.034 -1.358 -2.061 ----- RESID 229 (L): 0.710 -0.842 -1.320 -1.647 -5.917 -0.511 RESID 230 (G): 13.440 -0.036 -1.957 -3.515 -2.341 -0.243 RESID 231 (T): 12.836 -0.238 -3.053 -3.279 -2.121 -0.576 RESID 232 (Q): -2.053 0.753 0.095 -3.162 -0.369 -0.178 RESID 233 (L): -12.884 0.502 -3.270 -3.372 -0.871 -1.249 RESID 234 (L): -5.821 0.280 2.195 -3.592 -0.858 -0.160 RESID 235 (Y): -0.053 0.127 1.546 1.063 -2.979 1.679 RESID 236 (K): -5.493 -0.593 2.368 3.000 -1.665 0.514 RESID 237 (F): -3.606 0.183 -0.190 1.061 0.771 0.910 RESID 238 (E): ----- 0.112 -1.726 -3.519 1.681 ----- RESID 239 (R): 2.788 0.231 -2.448 3.875 ----- -0.383 RESID 240 (P): -2.507 -0.161 -1.268 -0.454 -1.210 -0.212 DATA CS_STAT_INFO N RMS: 6.536 ppm Count: 65 Average Difference: 1.060 +/- 6.500 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 82 Average Difference: 0.167 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.225 ppm Count: 79 Average Difference: 1.504 +/- 1.650 ppm DATA CS_STAT_INFO CA RMS: 2.522 ppm Count: 80 Average Difference: 1.480 +/- 2.054 ppm DATA CS_STAT_INFO CB RMS: 2.154 ppm Count: 74 Average Difference: 1.718 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 65 Average Difference: 0.093 +/- 0.503 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 122.381 -3.051 RESID 201 (R): HA 3.560 3.560 4.572 -1.012 RESID 201 (R): C 176.850 176.850 175.366 1.484 RESID 201 (R): CA 55.340 55.340 55.536 -0.196 RESID 201 (R): CB 27.020 27.020 31.080 -4.060 RESID 201 (R): H 8.370 8.370 8.466 -0.096 RESID 202 (K): N 118.540 118.540 128.119 -9.579 RESID 202 (K): HA 4.010 4.010 4.106 -0.096 RESID 202 (K): C 176.090 176.090 176.058 0.032 RESID 202 (K): CA 56.960 56.960 56.915 0.045 RESID 202 (K): CB 30.590 30.590 32.377 -1.787 RESID 202 (K): H 7.940 7.940 8.300 -0.360 RESID 203 (S): N 113.880 113.880 123.897 -10.017 RESID 203 (S): HA 4.320 4.320 4.874 -0.554 RESID 203 (S): C 172.900 172.900 172.482 0.418 RESID 203 (S): CA 57.870 57.870 55.693 2.177 RESID 203 (S): CB 61.700 61.700 63.411 -1.711 RESID 203 (S): H 7.700 7.700 8.689 -0.989 RESID 204 (R): HA 4.240 4.240 4.294 -0.054 RESID 204 (R): C 174.810 174.810 174.350 0.460 RESID 204 (R): CA 54.270 54.270 55.858 -1.588 RESID 204 (R): CB 28.700 28.700 30.781 -2.081 RESID 205 (G): N 125.950 125.950 109.699 16.251 RESID 205 (G): HA 4.400 4.400 4.490 -0.090 RESID 205 (G): C 171.910 171.910 175.079 -3.169 RESID 205 (G): CA 43.570 43.570 44.304 -0.734 RESID 205 (G): CB 28.340 28.340 30.253 -1.913 RESID 205 (G): H 7.930 7.930 8.406 -0.476 RESID 206 (N): N 118.380 118.380 123.967 -5.587 RESID 206 (N): HA 4.760 4.760 4.615 0.145 RESID 206 (N): C 173.810 173.810 177.508 -3.698 RESID 206 (N): CA 51.430 51.430 54.892 -3.462 RESID 206 (N): CB 37.090 37.090 37.705 -0.615 RESID 206 (N): H 8.330 8.330 9.050 -0.720 RESID 207 (T): N 119.850 119.850 120.728 -0.878 RESID 207 (T): HA 4.270 4.270 4.147 0.123 RESID 207 (T): C 172.560 172.560 176.800 -4.240 RESID 207 (T): CA 60.420 60.420 65.351 -4.931 RESID 207 (T): CB 67.750 67.750 68.191 -0.441 RESID 207 (T): H 7.830 7.830 8.531 -0.701 RESID 208 (D): N 121.180 121.180 118.314 2.866 RESID 208 (D): HA 4.550 4.550 4.675 -0.125 RESID 208 (D): C 174.170 174.170 175.356 -1.186 RESID 208 (D): CA 52.670 52.670 58.054 -5.384 RESID 208 (D): CB 39.120 39.120 38.335 0.785 RESID 208 (D): H 8.350 8.350 8.273 0.077 RESID 209 (N): HA 4.600 4.600 4.419 0.181 RESID 209 (N): C 173.670 173.670 177.400 -3.730 RESID 209 (N): CA 52.110 52.110 56.273 -4.163 RESID 209 (N): CB 36.730 36.730 37.912 -1.182 RESID 210 (K): N 120.380 120.380 117.224 3.156 RESID 210 (K): HA 4.270 4.270 3.967 0.303 RESID 210 (K): C 174.910 174.910 178.755 -3.845 RESID 210 (K): CA 54.900 54.900 60.507 -5.607 RESID 210 (K): CB 30.670 30.670 32.137 -1.467 RESID 210 (K): H 8.210 8.210 8.361 -0.151 RESID 211 (E): N 120.740 120.740 120.320 0.420 RESID 211 (E): HA 4.070 4.070 4.006 0.064 RESID 211 (E): C 174.810 174.810 179.413 -4.603 RESID 211 (E): CA 55.940 55.940 59.766 -3.826 RESID 211 (E): CB 27.700 27.700 29.504 -1.804 RESID 211 (E): H 8.380 8.380 7.836 0.544 RESID 212 (Y): N 119.430 119.430 119.109 0.321 RESID 212 (Y): HA 4.380 4.380 4.233 0.147 RESID 212 (Y): C 174.830 174.830 178.234 -3.404 RESID 212 (Y): CA 57.420 57.420 61.022 -3.602 RESID 212 (Y): CB 36.530 36.530 38.163 -1.633 RESID 212 (Y): H 7.940 7.940 8.544 -0.604 RESID 213 (A): N 121.810 121.810 120.666 1.144 RESID 213 (A): HA 4.260 4.260 4.003 0.257 RESID 213 (A): C 176.630 176.630 179.617 -2.987 RESID 213 (A): CA 51.990 51.990 55.293 -3.303 RESID 213 (A): CB 16.450 16.450 18.745 -2.295 RESID 213 (A): H 7.920 7.920 8.295 -0.375 RESID 214 (V): N 121.430 121.430 119.212 2.218 RESID 214 (V): HA 3.470 3.470 3.547 -0.077 RESID 214 (V): C 174.980 174.980 177.656 -2.676 RESID 214 (V): CA 64.190 64.190 66.503 -2.313 RESID 214 (V): CB 29.820 29.820 31.230 -1.410 RESID 214 (V): H 8.680 8.680 8.618 0.062 RESID 215 (N): N 117.460 117.460 118.396 -0.936 RESID 215 (N): HA 4.300 4.300 4.448 -0.148 RESID 215 (N): C 176.320 176.320 177.314 -0.994 RESID 215 (N): CA 54.190 54.190 55.890 -1.700 RESID 215 (N): CB 35.360 35.360 37.660 -2.300 RESID 215 (N): H 8.190 8.190 8.299 -0.109 RESID 216 (E): N 119.430 119.430 117.769 1.661 RESID 216 (E): HA 4.000 4.000 4.120 -0.120 RESID 216 (E): C 177.240 177.240 178.840 -1.600 RESID 216 (E): CA 57.180 57.180 58.567 -1.387 RESID 216 (E): CB 28.400 28.400 29.351 -0.951 RESID 216 (E): H 7.730 7.730 8.069 -0.339 RESID 217 (V): N 120.690 120.690 119.093 1.597 RESID 217 (V): HA 3.530 3.530 3.901 -0.371 RESID 217 (V): C 174.990 174.990 178.373 -3.383 RESID 217 (V): CA 64.310 64.310 64.898 -0.588 RESID 217 (V): CB 29.640 29.640 31.160 -1.520 RESID 217 (V): H 7.820 7.820 8.103 -0.283 RESID 218 (V): N 117.010 117.010 115.518 1.492 RESID 218 (V): HA 3.500 3.500 3.809 -0.309 RESID 218 (V): C 175.200 175.200 176.764 -1.564 RESID 218 (V): CA 64.960 64.960 65.398 -0.438 RESID 218 (V): CB 29.710 29.710 31.809 -2.099 RESID 218 (V): H 8.260 8.260 7.974 0.286 RESID 219 (A): N 120.360 120.360 118.340 2.020 RESID 219 (A): HA 3.930 3.930 4.217 -0.287 RESID 219 (A): C 178.310 178.310 177.626 0.684 RESID 219 (A): CA 53.040 53.040 51.868 1.172 RESID 219 (A): CB 16.280 16.280 18.867 -2.587 RESID 219 (A): H 7.490 7.490 7.292 0.198 RESID 220 (G): N 124.250 124.250 108.694 15.556 RESID 220 (G): HA 4.250 4.250 4.335 -0.085 RESID 220 (G): C 172.880 172.880 174.574 -1.694 RESID 220 (G): CA 44.130 44.130 43.266 0.864 RESID 220 (G): CB 29.290 29.290 28.335 0.955 RESID 220 (G): H 7.640 7.640 7.472 0.168 RESID 221 (I): N 119.940 119.940 126.126 -6.186 RESID 221 (I): HA 3.290 3.290 4.125 -0.835 RESID 221 (I): C 175.100 175.100 174.989 0.111 RESID 221 (I): CA 64.070 64.070 60.723 3.347 RESID 221 (I): CB 35.260 35.260 37.962 -2.702 RESID 221 (I): H 8.130 8.130 7.865 0.265 RESID 222 (K): HA 3.430 3.430 4.278 -0.848 RESID 222 (K): C 175.280 175.280 175.233 0.047 RESID 222 (K): CA 59.270 59.270 56.844 2.426 RESID 222 (K): CB 30.670 30.670 31.268 -0.598 RESID 223 (E): N 116.150 116.150 120.466 -4.316 RESID 223 (E): HA 4.150 4.150 4.526 -0.376 RESID 223 (E): C 177.330 177.330 175.528 1.802 RESID 223 (E): CA 57.180 57.180 54.193 2.987 RESID 223 (E): CB 27.670 27.670 31.232 -3.562 RESID 223 (E): H 7.830 7.830 8.018 -0.188 RESID 224 (Y): N 119.760 119.760 122.412 -2.652 RESID 224 (Y): HA 4.480 4.480 4.492 -0.012 RESID 224 (Y): C 175.680 175.680 175.495 0.185 RESID 224 (Y): CA 57.520 57.520 58.410 -0.890 RESID 224 (Y): CB 36.940 36.940 39.229 -2.289 RESID 224 (Y): H 8.630 8.630 8.420 0.210 RESID 225 (F): N 120.090 120.090 124.382 -4.292 RESID 225 (F): HA 3.410 3.410 4.464 -1.054 RESID 225 (F): C 173.930 173.930 175.057 -1.127 RESID 225 (F): CA 61.600 61.600 59.099 2.501 RESID 225 (F): CB 36.590 36.590 39.524 -2.934 RESID 225 (F): H 9.220 9.220 8.489 0.731 RESID 226 (N): N 115.010 115.010 123.524 -8.514 RESID 226 (N): HA 4.470 4.470 4.946 -0.476 RESID 226 (N): C 176.630 176.630 172.698 3.932 RESID 226 (N): CA 54.160 54.160 51.215 2.946 RESID 226 (N): CB 35.800 35.800 41.871 -6.071 RESID 226 (N): H 8.210 8.210 7.862 0.348 RESID 227 (V): N 115.120 115.120 119.046 -3.926 RESID 227 (V): HA 4.300 4.300 4.470 -0.170 RESID 227 (V): C 174.960 174.960 173.917 1.043 RESID 227 (V): CA 61.320 61.320 59.078 2.242 RESID 227 (V): CB 30.670 30.670 32.429 -1.759 RESID 227 (V): H 7.430 7.430 7.985 -0.555 RESID 228 (M): HA 4.000 4.000 4.425 -0.425 RESID 228 (M): C 176.270 176.270 176.034 0.236 RESID 228 (M): CA 54.030 54.030 54.945 -0.915 RESID 228 (M): CB 31.510 31.510 33.066 -1.556 RESID 229 (L): N 122.180 122.180 123.922 -1.742 RESID 229 (L): HA 3.150 3.150 4.007 -0.857 RESID 229 (L): C 176.070 176.070 177.478 -1.408 RESID 229 (L): CA 55.860 55.860 57.841 -1.981 RESID 229 (L): CB 36.340 36.340 41.829 -5.489 RESID 229 (L): H 7.890 7.890 8.557 -0.667 RESID 230 (G): N 118.390 118.390 107.006 11.384 RESID 230 (G): HA 4.090 4.090 4.218 -0.128 RESID 230 (G): C 173.070 173.070 175.034 -1.964 RESID 230 (G): CA 43.150 43.150 46.136 -2.986 RESID 230 (G): CB 26.780 26.780 28.748 -1.968 RESID 230 (G): H 8.350 8.350 8.586 -0.236 RESID 231 (T): N 124.790 124.790 112.569 12.221 RESID 231 (T): HA 4.280 4.280 4.525 -0.245 RESID 231 (T): C 173.260 173.260 175.360 -2.100 RESID 231 (T): CA 60.030 60.030 62.939 -2.909 RESID 231 (T): CB 68.540 68.540 70.687 -2.147 RESID 231 (T): H 7.040 7.040 7.743 -0.703 RESID 232 (Q): N 114.740 114.740 118.723 -3.983 RESID 232 (Q): HA 5.090 5.090 4.443 0.647 RESID 232 (Q): C 175.790 175.790 174.478 1.312 RESID 232 (Q): CA 53.650 53.650 55.988 -2.338 RESID 232 (Q): CB 30.520 30.520 29.534 0.986 RESID 232 (Q): H 8.110 8.110 8.229 -0.119 RESID 233 (L): N 112.480 112.480 130.085 -17.605 RESID 233 (L): HA 4.460 4.460 4.379 0.081 RESID 233 (L): C 172.610 172.610 177.701 -5.091 RESID 233 (L): CA 52.460 52.460 53.152 -0.692 RESID 233 (L): CB 39.140 39.140 40.546 -1.406 RESID 233 (L): H 6.980 6.980 8.949 -1.969 RESID 234 (L): N 115.860 115.860 121.820 -5.960 RESID 234 (L): HA 4.510 4.510 4.333 0.177 RESID 234 (L): C 178.330 178.330 177.352 0.978 RESID 234 (L): CA 51.900 51.900 56.201 -4.301 RESID 234 (L): CB 40.950 40.950 41.831 -0.881 RESID 234 (L): H 7.560 7.560 8.444 -0.884 RESID 235 (Y): N 125.850 125.850 119.282 6.568 RESID 235 (Y): HA 4.790 4.790 4.603 0.187 RESID 235 (Y): C 176.260 176.260 175.556 0.704 RESID 235 (Y): CA 57.750 57.750 56.601 1.149 RESID 235 (Y): CB 37.100 37.100 37.683 -0.583 RESID 235 (Y): H 9.750 9.750 7.831 1.919 RESID 236 (K): N 123.880 123.880 121.742 2.138 RESID 236 (K): HA 3.930 3.930 4.322 -0.392 RESID 236 (K): C 178.280 178.280 175.615 2.665 RESID 236 (K): CA 59.210 59.210 56.982 2.228 RESID 236 (K): CB 30.430 30.430 33.068 -2.638 RESID 236 (K): H 9.340 9.340 8.150 1.190 RESID 237 (F): N 117.150 117.150 123.092 -5.942 RESID 237 (F): HA 4.460 4.460 4.934 -0.474 RESID 237 (F): C 173.930 173.930 174.302 -0.372 RESID 237 (F): CA 58.510 58.510 56.198 2.312 RESID 237 (F): CB 38.370 38.370 40.384 -2.014 RESID 237 (F): H 9.120 9.120 8.887 0.233 RESID 238 (E): HA 4.160 4.160 4.774 -0.614 RESID 238 (E): C 175.650 175.650 175.813 -0.163 RESID 238 (E): CA 55.070 55.070 55.959 -0.889 RESID 238 (E): CB 31.540 31.540 31.777 -0.237 RESID 239 (R): N 120.330 120.330 118.437 1.893 RESID 239 (R): HA 4.250 4.250 4.473 -0.223 RESID 239 (R): C 174.490 174.490 175.258 -0.768 RESID 239 (R): CA 60.410 60.410 56.053 4.357 RESID 239 (R): H 7.980 7.980 8.805 -0.825 RESID 240 (P): N 115.390 115.390 116.150 -0.760 RESID 240 (P): HA 4.360 4.360 4.330 0.030 RESID 240 (P): C 176.330 176.330 177.426 -1.096 RESID 240 (P): CA 64.400 64.400 62.856 1.544 RESID 240 (P): CB 62.240 62.240 62.784 -0.544 RESID 240 (P): H 8.090 8.090 8.819 -0.729 N HA C CA CB H RESID 202 (K): -9.579 -0.096 0.032 0.045 -1.787 -0.360 RESID 203 (S): -10.017 -0.554 0.418 2.177 -1.711 -0.989 RESID 204 (R): ----- -0.054 0.460 -1.588 -2.081 ----- RESID 205 (G): 16.251 -0.090 -3.169 -0.734 -1.913 -0.476 RESID 206 (N): -5.587 0.145 -3.698 -3.462 -0.615 -0.720 RESID 207 (T): -0.878 0.123 -4.240 -4.931 -0.441 -0.701 RESID 208 (D): 2.866 -0.125 -1.186 -5.384 0.785 0.077 RESID 209 (N): ----- 0.181 -3.730 -4.163 -1.182 ----- RESID 210 (K): 3.156 0.303 -3.845 -5.607 -1.467 -0.151 RESID 211 (E): 0.420 0.064 -4.603 -3.826 -1.804 0.544 RESID 212 (Y): 0.321 0.147 -3.404 -3.602 -1.633 -0.604 RESID 213 (A): 1.144 0.257 -2.987 -3.303 -2.295 -0.375 RESID 214 (V): 2.218 -0.077 -2.676 -2.313 -1.410 0.062 RESID 215 (N): -0.936 -0.148 -0.994 -1.700 -2.300 -0.109 RESID 216 (E): 1.661 -0.120 -1.600 -1.387 -0.951 -0.339 RESID 217 (V): 1.597 -0.371 -3.383 -0.588 -1.520 -0.283 RESID 218 (V): 1.492 -0.309 -1.564 -0.438 -2.099 0.286 RESID 219 (A): 2.020 -0.287 0.684 1.172 -2.587 0.198 RESID 220 (G): 15.556 -0.085 -1.694 0.864 0.955 0.168 RESID 221 (I): -6.186 -0.835 0.111 3.347 -2.702 0.265 RESID 222 (K): ----- -0.848 0.047 2.426 -0.598 ----- RESID 223 (E): -4.316 -0.376 1.802 2.987 -3.562 -0.188 RESID 224 (Y): -2.652 -0.012 0.185 -0.890 -2.289 0.210 RESID 225 (F): -4.292 -1.054 -1.127 2.501 -2.934 0.731 RESID 226 (N): -8.514 -0.476 3.932 2.946 -6.071 0.348 RESID 227 (V): -3.926 -0.170 1.043 2.242 -1.759 -0.555 RESID 228 (M): ----- -0.425 0.236 -0.915 -1.556 ----- RESID 229 (L): -1.742 -0.857 -1.408 -1.981 -5.489 -0.667 RESID 230 (G): 11.384 -0.128 -1.964 -2.986 -1.968 -0.236 RESID 231 (T): 12.221 -0.245 -2.100 -2.909 -2.147 -0.703 RESID 232 (Q): -3.983 0.647 1.312 -2.338 0.986 -0.119 RESID 233 (L): -17.605 0.081 -5.091 -0.692 -1.406 -1.969 RESID 234 (L): -5.960 0.177 0.978 -4.301 -0.881 -0.884 RESID 235 (Y): 6.568 0.187 0.704 1.149 -0.583 1.919 RESID 236 (K): 2.138 -0.392 2.665 2.228 -2.638 1.190 RESID 237 (F): -5.942 -0.474 -0.372 2.312 -2.014 0.233 RESID 238 (E): ----- -0.614 -0.163 -0.889 -0.237 ----- RESID 239 (R): 1.893 -0.223 -0.768 4.357 ----- -0.825 RESID 240 (P): -0.760 0.030 -1.096 1.544 -0.544 -0.729 DATA CS_STAT_INFO N RMS: 6.333 ppm Count: 65 Average Difference: 0.960 +/- 6.309 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 82 Average Difference: 0.196 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 2.211 ppm Count: 79 Average Difference: 1.461 +/- 1.671 ppm DATA CS_STAT_INFO CA RMS: 2.355 ppm Count: 80 Average Difference: 1.226 +/- 2.024 ppm DATA CS_STAT_INFO CB RMS: 2.137 ppm Count: 74 Average Difference: 1.736 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 65 Average Difference: 0.163 +/- 0.601 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 123.002 -3.672 RESID 201 (R): HA 3.560 3.560 4.604 -1.044 RESID 201 (R): C 176.850 176.850 174.766 2.084 RESID 201 (R): CA 55.340 55.340 55.829 -0.489 RESID 201 (R): CB 27.020 27.020 31.802 -4.782 RESID 201 (R): H 8.370 8.370 7.898 0.472 RESID 202 (K): N 118.540 118.540 126.361 -7.821 RESID 202 (K): HA 4.010 4.010 4.444 -0.434 RESID 202 (K): C 176.090 176.090 175.496 0.594 RESID 202 (K): CA 56.960 56.960 56.455 0.505 RESID 202 (K): CB 30.590 30.590 32.983 -2.393 RESID 202 (K): H 7.940 7.940 8.088 -0.148 RESID 203 (S): N 113.880 113.880 122.167 -8.287 RESID 203 (S): HA 4.320 4.320 4.836 -0.516 RESID 203 (S): C 172.900 172.900 172.208 0.692 RESID 203 (S): CA 57.870 57.870 56.883 0.987 RESID 203 (S): CB 61.700 61.700 63.472 -1.772 RESID 203 (S): H 7.700 7.700 8.819 -1.119 RESID 204 (R): HA 4.240 4.240 4.607 -0.367 RESID 204 (R): C 174.810 174.810 174.934 -0.124 RESID 204 (R): CA 54.270 54.270 55.209 -0.939 RESID 204 (R): CB 28.700 28.700 30.923 -2.223 RESID 205 (G): N 125.950 125.950 106.642 19.308 RESID 205 (G): HA 4.400 4.400 4.288 0.112 RESID 205 (G): C 171.910 171.910 174.519 -2.609 RESID 205 (G): CA 43.570 43.570 45.319 -1.749 RESID 205 (G): CB 28.340 28.340 28.162 0.178 RESID 205 (G): H 7.930 7.930 8.216 -0.286 RESID 206 (N): N 118.380 118.380 116.931 1.449 RESID 206 (N): HA 4.760 4.760 4.623 0.137 RESID 206 (N): C 173.810 173.810 176.830 -3.020 RESID 206 (N): CA 51.430 51.430 54.882 -3.451 RESID 206 (N): CB 37.090 37.090 38.401 -1.311 RESID 206 (N): H 8.330 8.330 8.350 -0.020 RESID 207 (T): N 119.850 119.850 120.694 -0.844 RESID 207 (T): HA 4.270 4.270 4.231 0.039 RESID 207 (T): C 172.560 172.560 176.390 -3.830 RESID 207 (T): CA 60.420 60.420 65.299 -4.879 RESID 207 (T): CB 67.750 67.750 67.549 0.201 RESID 207 (T): H 7.830 7.830 8.744 -0.914 RESID 208 (D): N 121.180 121.180 118.446 2.734 RESID 208 (D): HA 4.550 4.550 4.600 -0.050 RESID 208 (D): C 174.170 174.170 176.692 -2.522 RESID 208 (D): CA 52.670 52.670 58.457 -5.787 RESID 208 (D): CB 39.120 39.120 37.975 1.145 RESID 208 (D): H 8.350 8.350 8.887 -0.537 RESID 209 (N): HA 4.600 4.600 4.492 0.108 RESID 209 (N): C 173.670 173.670 177.386 -3.716 RESID 209 (N): CA 52.110 52.110 56.061 -3.951 RESID 209 (N): CB 36.730 36.730 37.961 -1.230 RESID 210 (K): N 120.380 120.380 117.753 2.627 RESID 210 (K): HA 4.270 4.270 3.969 0.301 RESID 210 (K): C 174.910 174.910 178.918 -4.008 RESID 210 (K): CA 54.900 54.900 60.196 -5.296 RESID 210 (K): CB 30.670 30.670 31.926 -1.256 RESID 210 (K): H 8.210 8.210 8.184 0.026 RESID 211 (E): N 120.740 120.740 119.815 0.925 RESID 211 (E): HA 4.070 4.070 4.026 0.044 RESID 211 (E): C 174.810 174.810 179.537 -4.727 RESID 211 (E): CA 55.940 55.940 59.886 -3.946 RESID 211 (E): CB 27.700 27.700 29.156 -1.456 RESID 211 (E): H 8.380 8.380 8.830 -0.450 RESID 212 (Y): N 119.430 119.430 119.129 0.301 RESID 212 (Y): HA 4.380 4.380 4.248 0.132 RESID 212 (Y): C 174.830 174.830 178.280 -3.450 RESID 212 (Y): CA 57.420 57.420 61.098 -3.678 RESID 212 (Y): CB 36.530 36.530 38.137 -1.607 RESID 212 (Y): H 7.940 7.940 7.870 0.070 RESID 213 (A): N 121.810 121.810 119.923 1.887 RESID 213 (A): HA 4.260 4.260 3.921 0.339 RESID 213 (A): C 176.630 176.630 180.089 -3.459 RESID 213 (A): CA 51.990 51.990 55.344 -3.354 RESID 213 (A): CB 16.450 16.450 18.618 -2.168 RESID 213 (A): H 7.920 7.920 8.253 -0.333 RESID 214 (V): N 121.430 121.430 119.561 1.869 RESID 214 (V): HA 3.470 3.470 3.569 -0.099 RESID 214 (V): C 174.980 174.980 177.826 -2.846 RESID 214 (V): CA 64.190 64.190 66.398 -2.208 RESID 214 (V): CB 29.820 29.820 31.276 -1.456 RESID 214 (V): H 8.680 8.680 8.769 -0.089 RESID 215 (N): N 117.460 117.460 118.279 -0.819 RESID 215 (N): HA 4.300 4.300 4.435 -0.135 RESID 215 (N): C 176.320 176.320 177.415 -1.095 RESID 215 (N): CA 54.190 54.190 55.924 -1.734 RESID 215 (N): CB 35.360 35.360 37.668 -2.308 RESID 215 (N): H 8.190 8.190 8.443 -0.253 RESID 216 (E): N 119.430 119.430 117.695 1.735 RESID 216 (E): HA 4.000 4.000 4.141 -0.141 RESID 216 (E): C 177.240 177.240 178.053 -0.813 RESID 216 (E): CA 57.180 57.180 58.863 -1.683 RESID 216 (E): CB 28.400 28.400 29.191 -0.791 RESID 216 (E): H 7.730 7.730 8.454 -0.724 RESID 217 (V): N 120.690 120.690 117.421 3.269 RESID 217 (V): HA 3.530 3.530 3.938 -0.408 RESID 217 (V): C 174.990 174.990 178.789 -3.799 RESID 217 (V): CA 64.310 64.310 64.644 -0.334 RESID 217 (V): CB 29.640 29.640 31.522 -1.882 RESID 217 (V): H 7.820 7.820 7.957 -0.137 RESID 218 (V): N 117.010 117.010 116.622 0.388 RESID 218 (V): HA 3.500 3.500 3.799 -0.299 RESID 218 (V): C 175.200 175.200 177.105 -1.905 RESID 218 (V): CA 64.960 64.960 65.737 -0.777 RESID 218 (V): CB 29.710 29.710 31.844 -2.134 RESID 218 (V): H 8.260 8.260 8.006 0.254 RESID 219 (A): N 120.360 120.360 117.391 2.969 RESID 219 (A): HA 3.930 3.930 4.275 -0.345 RESID 219 (A): C 178.310 178.310 177.584 0.726 RESID 219 (A): CA 53.040 53.040 51.694 1.347 RESID 219 (A): CB 16.280 16.280 18.867 -2.587 RESID 219 (A): H 7.490 7.490 7.358 0.132 RESID 220 (G): N 124.250 124.250 108.586 15.664 RESID 220 (G): HA 4.250 4.250 4.393 -0.143 RESID 220 (G): C 172.880 172.880 174.649 -1.769 RESID 220 (G): CA 44.130 44.130 43.864 0.266 RESID 220 (G): CB 29.290 29.290 29.143 0.147 RESID 220 (G): H 7.640 7.640 7.479 0.161 RESID 221 (I): N 119.940 119.940 125.540 -5.600 RESID 221 (I): HA 3.290 3.290 4.310 -1.020 RESID 221 (I): C 175.100 175.100 174.718 0.382 RESID 221 (I): CA 64.070 64.070 60.144 3.926 RESID 221 (I): CB 35.260 35.260 38.163 -2.903 RESID 221 (I): H 8.130 8.130 8.115 0.015 RESID 222 (K): HA 3.430 3.430 4.403 -0.973 RESID 222 (K): C 175.280 175.280 175.669 -0.389 RESID 222 (K): CA 59.270 59.270 56.629 2.641 RESID 222 (K): CB 30.670 30.670 31.492 -0.822 RESID 223 (E): N 116.150 116.150 121.653 -5.503 RESID 223 (E): HA 4.150 4.150 4.251 -0.101 RESID 223 (E): C 177.330 177.330 176.385 0.945 RESID 223 (E): CA 57.180 57.180 56.449 0.731 RESID 223 (E): CB 27.670 27.670 30.452 -2.782 RESID 223 (E): H 7.830 7.830 8.573 -0.743 RESID 224 (Y): N 119.760 119.760 119.441 0.319 RESID 224 (Y): HA 4.480 4.480 4.664 -0.184 RESID 224 (Y): C 175.680 175.680 173.976 1.704 RESID 224 (Y): CA 57.520 57.520 57.498 0.022 RESID 224 (Y): CB 36.940 36.940 41.396 -4.456 RESID 224 (Y): H 8.630 8.630 7.864 0.766 RESID 225 (F): N 120.090 120.090 124.834 -4.744 RESID 225 (F): HA 3.410 3.410 4.450 -1.040 RESID 225 (F): C 173.930 173.930 174.617 -0.687 RESID 225 (F): CA 61.600 61.600 58.872 2.728 RESID 225 (F): CB 36.590 36.590 39.191 -2.602 RESID 225 (F): H 9.220 9.220 8.720 0.500 RESID 226 (N): N 115.010 115.010 124.063 -9.053 RESID 226 (N): HA 4.470 4.470 4.715 -0.245 RESID 226 (N): C 176.630 176.630 173.705 2.925 RESID 226 (N): CA 54.160 54.160 51.357 2.803 RESID 226 (N): CB 35.800 35.800 41.627 -5.827 RESID 226 (N): H 8.210 8.210 8.354 -0.144 RESID 227 (V): N 115.120 115.120 121.608 -6.488 RESID 227 (V): HA 4.300 4.300 4.346 -0.046 RESID 227 (V): C 174.960 174.960 174.169 0.791 RESID 227 (V): CA 61.320 61.320 59.470 1.850 RESID 227 (V): CB 30.670 30.670 31.629 -0.959 RESID 227 (V): H 7.430 7.430 7.945 -0.515 RESID 228 (M): HA 4.000 4.000 4.384 -0.384 RESID 228 (M): C 176.270 176.270 175.911 0.359 RESID 228 (M): CA 54.030 54.030 55.009 -0.979 RESID 228 (M): CB 31.510 31.510 33.389 -1.879 RESID 229 (L): N 122.180 122.180 122.608 -0.428 RESID 229 (L): HA 3.150 3.150 4.012 -0.862 RESID 229 (L): C 176.070 176.070 177.371 -1.301 RESID 229 (L): CA 55.860 55.860 57.360 -1.500 RESID 229 (L): CB 36.340 36.340 42.255 -5.915 RESID 229 (L): H 7.890 7.890 8.486 -0.596 RESID 230 (G): N 118.390 118.390 105.201 13.189 RESID 230 (G): HA 4.090 4.090 4.154 -0.064 RESID 230 (G): C 173.070 173.070 175.186 -2.116 RESID 230 (G): CA 43.150 43.150 46.595 -3.445 RESID 230 (G): CB 26.780 26.780 29.026 -2.246 RESID 230 (G): H 8.350 8.350 8.481 -0.131 RESID 231 (T): N 124.790 124.790 113.344 11.446 RESID 231 (T): HA 4.280 4.280 4.359 -0.079 RESID 231 (T): C 173.260 173.260 176.337 -3.077 RESID 231 (T): CA 60.030 60.030 64.317 -4.287 RESID 231 (T): CB 68.540 68.540 70.172 -1.632 RESID 231 (T): H 7.040 7.040 7.416 -0.376 RESID 232 (Q): N 114.740 114.740 115.796 -1.056 RESID 232 (Q): HA 5.090 5.090 4.329 0.761 RESID 232 (Q): C 175.790 175.790 175.636 0.154 RESID 232 (Q): CA 53.650 53.650 55.575 -1.925 RESID 232 (Q): CB 30.520 30.520 30.610 -0.090 RESID 232 (Q): H 8.110 8.110 8.159 -0.049 RESID 233 (L): N 112.480 112.480 124.418 -11.938 RESID 233 (L): HA 4.460 4.460 4.024 0.436 RESID 233 (L): C 172.610 172.610 177.527 -4.917 RESID 233 (L): CA 52.460 52.460 55.489 -3.029 RESID 233 (L): CB 39.140 39.140 42.230 -3.090 RESID 233 (L): H 6.980 6.980 8.145 -1.165 RESID 234 (L): N 115.860 115.860 127.412 -11.552 RESID 234 (L): HA 4.510 4.510 4.400 0.110 RESID 234 (L): C 178.330 178.330 177.266 1.064 RESID 234 (L): CA 51.900 51.900 56.707 -4.807 RESID 234 (L): CB 40.950 40.950 41.843 -0.893 RESID 234 (L): H 7.560 7.560 8.518 -0.958 RESID 235 (Y): N 125.850 125.850 117.453 8.397 RESID 235 (Y): HA 4.790 4.790 4.459 0.331 RESID 235 (Y): C 176.260 176.260 175.701 0.559 RESID 235 (Y): CA 57.750 57.750 57.128 0.622 RESID 235 (Y): CB 37.100 37.100 38.197 -1.097 RESID 235 (Y): H 9.750 9.750 7.710 2.040 RESID 236 (K): N 123.880 123.880 120.459 3.421 RESID 236 (K): HA 3.930 3.930 3.949 -0.019 RESID 236 (K): C 178.280 178.280 174.198 4.082 RESID 236 (K): CA 59.210 59.210 57.129 2.081 RESID 236 (K): CB 30.430 30.430 32.009 -1.579 RESID 236 (K): H 9.340 9.340 7.344 1.996 RESID 237 (F): N 117.150 117.150 114.604 2.546 RESID 237 (F): HA 4.460 4.460 5.113 -0.653 RESID 237 (F): C 173.930 173.930 173.499 0.431 RESID 237 (F): CA 58.510 58.510 55.383 3.127 RESID 237 (F): CB 38.370 38.370 40.280 -1.910 RESID 237 (F): H 9.120 9.120 7.990 1.130 RESID 238 (E): HA 4.160 4.160 4.462 -0.302 RESID 238 (E): C 175.650 175.650 176.239 -0.589 RESID 238 (E): CA 55.070 55.070 56.636 -1.566 RESID 238 (E): CB 31.540 31.540 28.910 2.630 RESID 239 (R): N 120.330 120.330 123.277 -2.947 RESID 239 (R): HA 4.250 4.250 4.186 0.064 RESID 239 (R): C 174.490 174.490 175.244 -0.754 RESID 239 (R): CA 60.410 60.410 55.891 4.519 RESID 239 (R): H 7.980 7.980 8.372 -0.392 RESID 240 (P): N 115.390 115.390 116.121 -0.731 RESID 240 (P): HA 4.360 4.360 4.686 -0.326 RESID 240 (P): C 176.330 176.330 176.309 0.021 RESID 240 (P): CA 64.400 64.400 63.197 1.203 RESID 240 (P): CB 62.240 62.240 63.717 -1.477 RESID 240 (P): H 8.090 8.090 8.085 0.005 N HA C CA CB H RESID 202 (K): -7.821 -0.434 0.594 0.505 -2.393 -0.148 RESID 203 (S): -8.287 -0.516 0.692 0.987 -1.772 -1.119 RESID 204 (R): ----- -0.367 -0.124 -0.939 -2.223 ----- RESID 205 (G): 19.308 0.112 -2.609 -1.749 0.178 -0.286 RESID 206 (N): 1.449 0.137 -3.020 -3.451 -1.311 -0.020 RESID 207 (T): -0.844 0.039 -3.830 -4.879 0.201 -0.914 RESID 208 (D): 2.734 -0.050 -2.522 -5.787 1.145 -0.537 RESID 209 (N): ----- 0.108 -3.716 -3.951 -1.230 ----- RESID 210 (K): 2.627 0.301 -4.008 -5.296 -1.256 0.026 RESID 211 (E): 0.925 0.044 -4.727 -3.946 -1.456 -0.450 RESID 212 (Y): 0.301 0.132 -3.450 -3.678 -1.607 0.070 RESID 213 (A): 1.887 0.339 -3.459 -3.354 -2.168 -0.333 RESID 214 (V): 1.869 -0.099 -2.846 -2.208 -1.456 -0.089 RESID 215 (N): -0.819 -0.135 -1.095 -1.734 -2.308 -0.253 RESID 216 (E): 1.735 -0.141 -0.813 -1.683 -0.791 -0.724 RESID 217 (V): 3.269 -0.408 -3.799 -0.334 -1.882 -0.137 RESID 218 (V): 0.388 -0.299 -1.905 -0.777 -2.134 0.254 RESID 219 (A): 2.969 -0.345 0.726 1.347 -2.587 0.132 RESID 220 (G): 15.664 -0.143 -1.769 0.266 0.147 0.161 RESID 221 (I): -5.600 -1.020 0.382 3.926 -2.903 0.015 RESID 222 (K): ----- -0.973 -0.389 2.641 -0.822 ----- RESID 223 (E): -5.503 -0.101 0.945 0.731 -2.782 -0.743 RESID 224 (Y): 0.319 -0.184 1.704 0.022 -4.456 0.766 RESID 225 (F): -4.744 -1.040 -0.687 2.728 -2.602 0.500 RESID 226 (N): -9.053 -0.245 2.925 2.803 -5.827 -0.144 RESID 227 (V): -6.488 -0.046 0.791 1.850 -0.959 -0.515 RESID 228 (M): ----- -0.384 0.359 -0.979 -1.879 ----- RESID 229 (L): -0.428 -0.862 -1.301 -1.500 -5.915 -0.596 RESID 230 (G): 13.189 -0.064 -2.116 -3.445 -2.246 -0.131 RESID 231 (T): 11.446 -0.079 -3.077 -4.287 -1.632 -0.376 RESID 232 (Q): -1.056 0.761 0.154 -1.925 -0.090 -0.049 RESID 233 (L): -11.938 0.436 -4.917 -3.029 -3.090 -1.165 RESID 234 (L): -11.552 0.110 1.064 -4.807 -0.893 -0.958 RESID 235 (Y): 8.397 0.331 0.559 0.622 -1.097 2.040 RESID 236 (K): 3.421 -0.019 4.082 2.081 -1.579 1.996 RESID 237 (F): 2.546 -0.653 0.431 3.127 -1.910 1.130 RESID 238 (E): ----- -0.302 -0.589 -1.566 2.630 ----- RESID 239 (R): -2.947 0.064 -0.754 4.519 ----- -0.392 RESID 240 (P): -0.731 -0.326 0.021 1.203 -1.477 0.005 DATA CS_STAT_INFO N RMS: 6.184 ppm Count: 65 Average Difference: 0.159 +/- 6.231 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 82 Average Difference: 0.177 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 2.216 ppm Count: 79 Average Difference: 1.425 +/- 1.709 ppm DATA CS_STAT_INFO CA RMS: 2.494 ppm Count: 80 Average Difference: 1.416 +/- 2.066 ppm DATA CS_STAT_INFO CB RMS: 2.245 ppm Count: 74 Average Difference: 1.756 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 65 Average Difference: 0.070 +/- 0.667 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 121.659 -2.329 RESID 201 (R): HA 3.560 3.560 4.585 -1.025 RESID 201 (R): C 176.850 176.850 175.051 1.799 RESID 201 (R): CA 55.340 55.340 55.863 -0.523 RESID 201 (R): CB 27.020 27.020 31.323 -4.303 RESID 201 (R): H 8.370 8.370 8.164 0.206 RESID 202 (K): N 118.540 118.540 124.568 -6.028 RESID 202 (K): HA 4.010 4.010 4.368 -0.358 RESID 202 (K): C 176.090 176.090 175.501 0.589 RESID 202 (K): CA 56.960 56.960 56.469 0.491 RESID 202 (K): CB 30.590 30.590 32.779 -2.189 RESID 202 (K): H 7.940 7.940 8.126 -0.186 RESID 203 (S): N 113.880 113.880 115.496 -1.616 RESID 203 (S): HA 4.320 4.320 4.806 -0.486 RESID 203 (S): C 172.900 172.900 172.061 0.839 RESID 203 (S): CA 57.870 57.870 55.485 2.385 RESID 203 (S): CB 61.700 61.700 63.151 -1.451 RESID 203 (S): H 7.700 7.700 7.444 0.256 RESID 204 (R): HA 4.240 4.240 4.065 0.175 RESID 204 (R): C 174.810 174.810 175.298 -0.488 RESID 204 (R): CA 54.270 54.270 56.980 -2.710 RESID 204 (R): CB 28.700 28.700 30.663 -1.963 RESID 205 (G): N 125.950 125.950 104.212 21.738 RESID 205 (G): HA 4.400 4.400 4.139 0.261 RESID 205 (G): C 171.910 171.910 174.693 -2.783 RESID 205 (G): CA 43.570 43.570 45.625 -2.055 RESID 205 (G): CB 28.340 28.340 28.805 -0.465 RESID 205 (G): H 7.930 7.930 7.909 0.021 RESID 206 (N): N 118.380 118.380 122.135 -3.755 RESID 206 (N): HA 4.760 4.760 4.677 0.083 RESID 206 (N): C 173.810 173.810 177.047 -3.237 RESID 206 (N): CA 51.430 51.430 54.190 -2.760 RESID 206 (N): CB 37.090 37.090 38.307 -1.217 RESID 206 (N): H 8.330 8.330 8.691 -0.361 RESID 207 (T): N 119.850 119.850 120.543 -0.693 RESID 207 (T): HA 4.270 4.270 4.031 0.239 RESID 207 (T): C 172.560 172.560 176.444 -3.884 RESID 207 (T): CA 60.420 60.420 65.442 -5.022 RESID 207 (T): CB 67.750 67.750 68.127 -0.377 RESID 207 (T): H 7.830 7.830 8.668 -0.838 RESID 208 (D): N 121.180 121.180 117.320 3.860 RESID 208 (D): HA 4.550 4.550 4.677 -0.127 RESID 208 (D): C 174.170 174.170 176.475 -2.305 RESID 208 (D): CA 52.670 52.670 58.211 -5.541 RESID 208 (D): CB 39.120 39.120 38.056 1.064 RESID 208 (D): H 8.350 8.350 8.764 -0.414 RESID 209 (N): HA 4.600 4.600 4.465 0.135 RESID 209 (N): C 173.670 173.670 177.504 -3.834 RESID 209 (N): CA 52.110 52.110 56.200 -4.090 RESID 209 (N): CB 36.730 36.730 37.997 -1.267 RESID 210 (K): N 120.380 120.380 116.876 3.504 RESID 210 (K): HA 4.270 4.270 4.029 0.241 RESID 210 (K): C 174.910 174.910 178.846 -3.936 RESID 210 (K): CA 54.900 54.900 60.400 -5.500 RESID 210 (K): CB 30.670 30.670 32.189 -1.519 RESID 210 (K): H 8.210 8.210 8.696 -0.486 RESID 211 (E): N 120.740 120.740 120.442 0.298 RESID 211 (E): HA 4.070 4.070 4.039 0.031 RESID 211 (E): C 174.810 174.810 179.476 -4.666 RESID 211 (E): CA 55.940 55.940 59.873 -3.933 RESID 211 (E): CB 27.700 27.700 29.283 -1.583 RESID 211 (E): H 8.380 8.380 7.939 0.441 RESID 212 (Y): N 119.430 119.430 118.527 0.903 RESID 212 (Y): HA 4.380 4.380 4.262 0.118 RESID 212 (Y): C 174.830 174.830 178.568 -3.738 RESID 212 (Y): CA 57.420 57.420 60.764 -3.344 RESID 212 (Y): CB 36.530 36.530 38.072 -1.542 RESID 212 (Y): H 7.940 7.940 8.546 -0.606 RESID 213 (A): N 121.810 121.810 121.007 0.803 RESID 213 (A): HA 4.260 4.260 4.041 0.219 RESID 213 (A): C 176.630 176.630 179.432 -2.802 RESID 213 (A): CA 51.990 51.990 55.246 -3.256 RESID 213 (A): CB 16.450 16.450 18.703 -2.253 RESID 213 (A): H 7.920 7.920 8.020 -0.100 RESID 214 (V): N 121.430 121.430 119.109 2.321 RESID 214 (V): HA 3.470 3.470 3.564 -0.094 RESID 214 (V): C 174.980 174.980 177.761 -2.781 RESID 214 (V): CA 64.190 64.190 66.404 -2.214 RESID 214 (V): CB 29.820 29.820 31.206 -1.386 RESID 214 (V): H 8.680 8.680 8.448 0.232 RESID 215 (N): N 117.460 117.460 118.177 -0.717 RESID 215 (N): HA 4.300 4.300 4.435 -0.135 RESID 215 (N): C 176.320 176.320 177.195 -0.875 RESID 215 (N): CA 54.190 54.190 55.869 -1.679 RESID 215 (N): CB 35.360 35.360 37.633 -2.273 RESID 215 (N): H 8.190 8.190 8.265 -0.075 RESID 216 (E): N 119.430 119.430 117.768 1.662 RESID 216 (E): HA 4.000 4.000 4.145 -0.145 RESID 216 (E): C 177.240 177.240 178.955 -1.715 RESID 216 (E): CA 57.180 57.180 58.818 -1.638 RESID 216 (E): CB 28.400 28.400 29.099 -0.699 RESID 216 (E): H 7.730 7.730 8.038 -0.308 RESID 217 (V): N 120.690 120.690 119.086 1.604 RESID 217 (V): HA 3.530 3.530 3.891 -0.361 RESID 217 (V): C 174.990 174.990 178.378 -3.388 RESID 217 (V): CA 64.310 64.310 64.983 -0.673 RESID 217 (V): CB 29.640 29.640 31.207 -1.567 RESID 217 (V): H 7.820 7.820 7.951 -0.131 RESID 218 (V): N 117.010 117.010 114.681 2.329 RESID 218 (V): HA 3.500 3.500 3.879 -0.379 RESID 218 (V): C 175.200 175.200 176.551 -1.351 RESID 218 (V): CA 64.960 64.960 64.971 -0.011 RESID 218 (V): CB 29.710 29.710 31.628 -1.918 RESID 218 (V): H 8.260 8.260 7.663 0.597 RESID 219 (A): N 120.360 120.360 118.166 2.194 RESID 219 (A): HA 3.930 3.930 4.367 -0.437 RESID 219 (A): C 178.310 178.310 177.589 0.721 RESID 219 (A): CA 53.040 53.040 51.369 1.671 RESID 219 (A): CB 16.280 16.280 19.296 -3.016 RESID 219 (A): H 7.490 7.490 7.328 0.162 RESID 220 (G): N 124.250 124.250 108.983 15.267 RESID 220 (G): HA 4.250 4.250 4.420 -0.170 RESID 220 (G): C 172.880 172.880 174.809 -1.929 RESID 220 (G): CA 44.130 44.130 43.685 0.445 RESID 220 (G): CB 29.290 29.290 28.704 0.586 RESID 220 (G): H 7.640 7.640 7.589 0.051 RESID 221 (I): N 119.940 119.940 125.711 -5.771 RESID 221 (I): HA 3.290 3.290 4.217 -0.927 RESID 221 (I): C 175.100 175.100 174.608 0.492 RESID 221 (I): CA 64.070 64.070 60.071 3.999 RESID 221 (I): CB 35.260 35.260 37.602 -2.342 RESID 221 (I): H 8.130 8.130 7.938 0.192 RESID 222 (K): HA 3.430 3.430 4.374 -0.944 RESID 222 (K): C 175.280 175.280 175.150 0.130 RESID 222 (K): CA 59.270 59.270 56.632 2.638 RESID 222 (K): CB 30.670 30.670 31.036 -0.366 RESID 223 (E): N 116.150 116.150 120.347 -4.197 RESID 223 (E): HA 4.150 4.150 4.555 -0.405 RESID 223 (E): C 177.330 177.330 176.255 1.075 RESID 223 (E): CA 57.180 57.180 54.961 2.219 RESID 223 (E): CB 27.670 27.670 31.376 -3.706 RESID 223 (E): H 7.830 7.830 8.159 -0.329 RESID 224 (Y): N 119.760 119.760 124.486 -4.726 RESID 224 (Y): HA 4.480 4.480 4.425 0.055 RESID 224 (Y): C 175.680 175.680 175.469 0.211 RESID 224 (Y): CA 57.520 57.520 58.438 -0.918 RESID 224 (Y): CB 36.940 36.940 39.067 -2.127 RESID 224 (Y): H 8.630 8.630 8.535 0.095 RESID 225 (F): N 120.090 120.090 127.612 -7.522 RESID 225 (F): HA 3.410 3.410 4.339 -0.929 RESID 225 (F): C 173.930 173.930 175.084 -1.154 RESID 225 (F): CA 61.600 61.600 59.071 2.529 RESID 225 (F): CB 36.590 36.590 39.317 -2.727 RESID 225 (F): H 9.220 9.220 8.602 0.618 RESID 226 (N): N 115.010 115.010 124.566 -9.556 RESID 226 (N): HA 4.470 4.470 4.809 -0.339 RESID 226 (N): C 176.630 176.630 173.637 2.993 RESID 226 (N): CA 54.160 54.160 51.462 2.698 RESID 226 (N): CB 35.800 35.800 41.578 -5.778 RESID 226 (N): H 8.210 8.210 8.185 0.025 RESID 227 (V): N 115.120 115.120 121.605 -6.485 RESID 227 (V): HA 4.300 4.300 4.288 0.012 RESID 227 (V): C 174.960 174.960 173.972 0.988 RESID 227 (V): CA 61.320 61.320 59.473 1.847 RESID 227 (V): CB 30.670 30.670 32.169 -1.499 RESID 227 (V): H 7.430 7.430 8.231 -0.801 RESID 228 (M): HA 4.000 4.000 4.489 -0.489 RESID 228 (M): C 176.270 176.270 175.828 0.442 RESID 228 (M): CA 54.030 54.030 54.991 -0.961 RESID 228 (M): CB 31.510 31.510 33.485 -1.975 RESID 229 (L): N 122.180 122.180 123.928 -1.748 RESID 229 (L): HA 3.150 3.150 4.120 -0.970 RESID 229 (L): C 176.070 176.070 176.967 -0.897 RESID 229 (L): CA 55.860 55.860 56.957 -1.097 RESID 229 (L): CB 36.340 36.340 41.357 -5.017 RESID 229 (L): H 7.890 7.890 8.541 -0.651 RESID 230 (G): N 118.390 118.390 106.283 12.107 RESID 230 (G): HA 4.090 4.090 4.231 -0.141 RESID 230 (G): C 173.070 173.070 174.913 -1.843 RESID 230 (G): CA 43.150 43.150 46.541 -3.391 RESID 230 (G): CB 26.780 26.780 29.060 -2.280 RESID 230 (G): H 8.350 8.350 8.769 -0.419 RESID 231 (T): N 124.790 124.790 113.477 11.313 RESID 231 (T): HA 4.280 4.280 4.419 -0.139 RESID 231 (T): C 173.260 173.260 175.983 -2.723 RESID 231 (T): CA 60.030 60.030 63.510 -3.479 RESID 231 (T): CB 68.540 68.540 69.931 -1.391 RESID 231 (T): H 7.040 7.040 7.883 -0.843 RESID 232 (Q): N 114.740 114.740 115.596 -0.856 RESID 232 (Q): HA 5.090 5.090 4.409 0.681 RESID 232 (Q): C 175.790 175.790 175.426 0.364 RESID 232 (Q): CA 53.650 53.650 55.871 -2.221 RESID 232 (Q): CB 30.520 30.520 30.217 0.303 RESID 232 (Q): H 8.110 8.110 8.360 -0.250 RESID 233 (L): N 112.480 112.480 121.082 -8.602 RESID 233 (L): HA 4.460 4.460 4.257 0.203 RESID 233 (L): C 172.610 172.610 175.961 -3.351 RESID 233 (L): CA 52.460 52.460 55.385 -2.925 RESID 233 (L): CB 39.140 39.140 42.896 -3.756 RESID 233 (L): H 6.980 6.980 8.499 -1.519 RESID 234 (L): N 115.860 115.860 120.791 -4.931 RESID 234 (L): HA 4.510 4.510 3.932 0.578 RESID 234 (L): C 178.330 178.330 176.760 1.570 RESID 234 (L): CA 51.900 51.900 57.107 -5.207 RESID 234 (L): CB 40.950 40.950 40.478 0.472 RESID 234 (L): H 7.560 7.560 7.792 -0.232 RESID 235 (Y): N 125.850 125.850 124.909 0.941 RESID 235 (Y): HA 4.790 4.790 4.599 0.191 RESID 235 (Y): C 176.260 176.260 173.726 2.534 RESID 235 (Y): CA 57.750 57.750 58.568 -0.818 RESID 235 (Y): CB 37.100 37.100 38.715 -1.615 RESID 235 (Y): H 9.750 9.750 8.306 1.444 RESID 236 (K): N 123.880 123.880 126.683 -2.803 RESID 236 (K): HA 3.930 3.930 4.740 -0.810 RESID 236 (K): C 178.280 178.280 175.493 2.787 RESID 236 (K): CA 59.210 59.210 55.665 3.545 RESID 236 (K): CB 30.430 30.430 34.226 -3.796 RESID 236 (K): H 9.340 9.340 8.426 0.914 RESID 237 (F): N 117.150 117.150 125.072 -7.922 RESID 237 (F): HA 4.460 4.460 4.702 -0.242 RESID 237 (F): C 173.930 173.930 175.420 -1.490 RESID 237 (F): CA 58.510 58.510 56.673 1.837 RESID 237 (F): CB 38.370 38.370 39.145 -0.776 RESID 237 (F): H 9.120 9.120 8.515 0.605 RESID 238 (E): HA 4.160 4.160 4.337 -0.177 RESID 238 (E): C 175.650 175.650 176.636 -0.986 RESID 238 (E): CA 55.070 55.070 56.564 -1.494 RESID 238 (E): CB 31.540 31.540 30.454 1.086 RESID 239 (R): N 120.330 120.330 121.210 -0.880 RESID 239 (R): HA 4.250 4.250 4.152 0.098 RESID 239 (R): C 174.490 174.490 175.265 -0.775 RESID 239 (R): CA 60.410 60.410 55.542 4.868 RESID 239 (R): H 7.980 7.980 8.209 -0.229 RESID 240 (P): N 115.390 115.390 115.935 -0.545 RESID 240 (P): HA 4.360 4.360 4.654 -0.294 RESID 240 (P): C 176.330 176.330 175.986 0.344 RESID 240 (P): CA 64.400 64.400 62.636 1.764 RESID 240 (P): CB 62.240 62.240 64.463 -2.223 RESID 240 (P): H 8.090 8.090 8.279 -0.189 N HA C CA CB H RESID 202 (K): -6.028 -0.358 0.589 0.491 -2.189 -0.186 RESID 203 (S): -1.616 -0.486 0.839 2.385 -1.451 0.256 RESID 204 (R): ----- 0.175 -0.488 -2.710 -1.963 ----- RESID 205 (G): 21.738 0.261 -2.783 -2.055 -0.465 0.021 RESID 206 (N): -3.755 0.083 -3.237 -2.760 -1.217 -0.361 RESID 207 (T): -0.693 0.239 -3.884 -5.022 -0.377 -0.838 RESID 208 (D): 3.860 -0.127 -2.305 -5.541 1.064 -0.414 RESID 209 (N): ----- 0.135 -3.834 -4.090 -1.267 ----- RESID 210 (K): 3.504 0.241 -3.936 -5.500 -1.519 -0.486 RESID 211 (E): 0.298 0.031 -4.666 -3.933 -1.583 0.441 RESID 212 (Y): 0.903 0.118 -3.738 -3.344 -1.542 -0.606 RESID 213 (A): 0.803 0.219 -2.802 -3.256 -2.253 -0.100 RESID 214 (V): 2.321 -0.094 -2.781 -2.214 -1.386 0.232 RESID 215 (N): -0.717 -0.135 -0.875 -1.679 -2.273 -0.075 RESID 216 (E): 1.662 -0.145 -1.715 -1.638 -0.699 -0.308 RESID 217 (V): 1.604 -0.361 -3.388 -0.673 -1.567 -0.131 RESID 218 (V): 2.329 -0.379 -1.351 -0.011 -1.918 0.597 RESID 219 (A): 2.194 -0.437 0.721 1.671 -3.016 0.162 RESID 220 (G): 15.267 -0.170 -1.929 0.445 0.586 0.051 RESID 221 (I): -5.771 -0.927 0.492 3.999 -2.342 0.192 RESID 222 (K): ----- -0.944 0.130 2.638 -0.366 ----- RESID 223 (E): -4.197 -0.405 1.075 2.219 -3.706 -0.329 RESID 224 (Y): -4.726 0.055 0.211 -0.918 -2.127 0.095 RESID 225 (F): -7.522 -0.929 -1.154 2.529 -2.727 0.618 RESID 226 (N): -9.556 -0.339 2.993 2.698 -5.778 0.025 RESID 227 (V): -6.485 0.012 0.988 1.847 -1.499 -0.801 RESID 228 (M): ----- -0.489 0.442 -0.961 -1.975 ----- RESID 229 (L): -1.748 -0.970 -0.897 -1.097 -5.017 -0.651 RESID 230 (G): 12.107 -0.141 -1.843 -3.391 -2.280 -0.419 RESID 231 (T): 11.313 -0.139 -2.723 -3.479 -1.391 -0.843 RESID 232 (Q): -0.856 0.681 0.364 -2.221 0.303 -0.250 RESID 233 (L): -8.602 0.203 -3.351 -2.925 -3.756 -1.519 RESID 234 (L): -4.931 0.578 1.570 -5.207 0.472 -0.232 RESID 235 (Y): 0.941 0.191 2.534 -0.818 -1.615 1.444 RESID 236 (K): -2.803 -0.810 2.787 3.545 -3.796 0.914 RESID 237 (F): -7.922 -0.242 -1.490 1.837 -0.776 0.605 RESID 238 (E): ----- -0.177 -0.986 -1.494 1.086 ----- RESID 239 (R): -0.880 0.098 -0.775 4.868 ----- -0.229 RESID 240 (P): -0.545 -0.294 0.344 1.764 -2.223 -0.189 DATA CS_STAT_INFO N RMS: 6.054 ppm Count: 65 Average Difference: 0.593 +/- 6.072 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 82 Average Difference: 0.174 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 2.143 ppm Count: 79 Average Difference: 1.403 +/- 1.631 ppm DATA CS_STAT_INFO CA RMS: 2.495 ppm Count: 80 Average Difference: 1.369 +/- 2.099 ppm DATA CS_STAT_INFO CB RMS: 2.145 ppm Count: 74 Average Difference: 1.733 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 65 Average Difference: 0.087 +/- 0.556 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 120.351 -1.021 RESID 201 (R): HA 3.560 3.560 4.745 -1.185 RESID 201 (R): C 176.850 176.850 173.782 3.068 RESID 201 (R): CA 55.340 55.340 54.494 0.846 RESID 201 (R): CB 27.020 27.020 31.725 -4.705 RESID 201 (R): H 8.370 8.370 7.838 0.532 RESID 202 (K): N 118.540 118.540 123.910 -5.370 RESID 202 (K): HA 4.010 4.010 4.425 -0.415 RESID 202 (K): C 176.090 176.090 175.421 0.669 RESID 202 (K): CA 56.960 56.960 55.481 1.478 RESID 202 (K): CB 30.590 30.590 34.652 -4.062 RESID 202 (K): H 7.940 7.940 8.412 -0.472 RESID 203 (S): N 113.880 113.880 123.191 -9.311 RESID 203 (S): HA 4.320 4.320 4.816 -0.496 RESID 203 (S): C 172.900 172.900 172.818 0.082 RESID 203 (S): CA 57.870 57.870 56.241 1.629 RESID 203 (S): CB 61.700 61.700 63.587 -1.887 RESID 203 (S): H 7.700 7.700 8.395 -0.695 RESID 204 (R): HA 4.240 4.240 4.360 -0.120 RESID 204 (R): C 174.810 174.810 174.262 0.548 RESID 204 (R): CA 54.270 54.270 55.985 -1.715 RESID 204 (R): CB 28.700 28.700 31.073 -2.373 RESID 205 (G): N 125.950 125.950 109.467 16.483 RESID 205 (G): HA 4.400 4.400 4.483 -0.083 RESID 205 (G): C 171.910 171.910 174.398 -2.488 RESID 205 (G): CA 43.570 43.570 44.306 -0.736 RESID 205 (G): CB 28.340 28.340 30.796 -2.455 RESID 205 (G): H 7.930 7.930 8.308 -0.378 RESID 206 (N): N 118.380 118.380 122.900 -4.520 RESID 206 (N): HA 4.760 4.760 4.620 0.140 RESID 206 (N): C 173.810 173.810 177.186 -3.376 RESID 206 (N): CA 51.430 51.430 53.849 -2.419 RESID 206 (N): CB 37.090 37.090 37.360 -0.270 RESID 206 (N): H 8.330 8.330 8.876 -0.546 RESID 207 (T): N 119.850 119.850 120.720 -0.870 RESID 207 (T): HA 4.270 4.270 4.081 0.189 RESID 207 (T): C 172.560 172.560 176.382 -3.822 RESID 207 (T): CA 60.420 60.420 65.424 -5.004 RESID 207 (T): CB 67.750 67.750 68.250 -0.500 RESID 207 (T): H 7.830 7.830 8.631 -0.801 RESID 208 (D): N 121.180 121.180 117.471 3.709 RESID 208 (D): HA 4.550 4.550 4.652 -0.102 RESID 208 (D): C 174.170 174.170 176.323 -2.153 RESID 208 (D): CA 52.670 52.670 57.964 -5.294 RESID 208 (D): CB 39.120 39.120 38.011 1.109 RESID 208 (D): H 8.350 8.350 8.673 -0.323 RESID 209 (N): HA 4.600 4.600 4.444 0.156 RESID 209 (N): C 173.670 173.670 177.525 -3.855 RESID 209 (N): CA 52.110 52.110 56.222 -4.112 RESID 209 (N): CB 36.730 36.730 37.925 -1.195 RESID 210 (K): N 120.380 120.380 117.240 3.140 RESID 210 (K): HA 4.270 4.270 3.989 0.281 RESID 210 (K): C 174.910 174.910 178.943 -4.033 RESID 210 (K): CA 54.900 54.900 59.735 -4.835 RESID 210 (K): CB 30.670 30.670 31.814 -1.144 RESID 210 (K): H 8.210 8.210 8.680 -0.470 RESID 211 (E): N 120.740 120.740 119.904 0.836 RESID 211 (E): HA 4.070 4.070 4.045 0.025 RESID 211 (E): C 174.810 174.810 179.627 -4.817 RESID 211 (E): CA 55.940 55.940 59.681 -3.741 RESID 211 (E): CB 27.700 27.700 29.198 -1.498 RESID 211 (E): H 8.380 8.380 7.942 0.438 RESID 212 (Y): N 119.430 119.430 119.078 0.352 RESID 212 (Y): HA 4.380 4.380 4.246 0.134 RESID 212 (Y): C 174.830 174.830 178.489 -3.659 RESID 212 (Y): CA 57.420 57.420 60.944 -3.523 RESID 212 (Y): CB 36.530 36.530 38.142 -1.612 RESID 212 (Y): H 7.940 7.940 8.461 -0.521 RESID 213 (A): N 121.810 121.810 120.584 1.226 RESID 213 (A): HA 4.260 4.260 4.056 0.204 RESID 213 (A): C 176.630 176.630 179.614 -2.984 RESID 213 (A): CA 51.990 51.990 55.307 -3.317 RESID 213 (A): CB 16.450 16.450 18.833 -2.383 RESID 213 (A): H 7.920 7.920 8.230 -0.310 RESID 214 (V): N 121.430 121.430 119.398 2.032 RESID 214 (V): HA 3.470 3.470 3.536 -0.066 RESID 214 (V): C 174.980 174.980 177.744 -2.764 RESID 214 (V): CA 64.190 64.190 66.629 -2.439 RESID 214 (V): CB 29.820 29.820 31.270 -1.450 RESID 214 (V): H 8.680 8.680 8.742 -0.062 RESID 215 (N): N 117.460 117.460 117.950 -0.490 RESID 215 (N): HA 4.300 4.300 4.434 -0.134 RESID 215 (N): C 176.320 176.320 177.312 -0.992 RESID 215 (N): CA 54.190 54.190 55.848 -1.658 RESID 215 (N): CB 35.360 35.360 37.630 -2.270 RESID 215 (N): H 8.190 8.190 8.342 -0.152 RESID 216 (E): N 119.430 119.430 117.723 1.707 RESID 216 (E): HA 4.000 4.000 4.110 -0.110 RESID 216 (E): C 177.240 177.240 178.141 -0.901 RESID 216 (E): CA 57.180 57.180 58.983 -1.803 RESID 216 (E): CB 28.400 28.400 29.214 -0.814 RESID 216 (E): H 7.730 7.730 8.181 -0.451 RESID 217 (V): N 120.690 120.690 117.568 3.122 RESID 217 (V): HA 3.530 3.530 3.892 -0.362 RESID 217 (V): C 174.990 174.990 178.668 -3.678 RESID 217 (V): CA 64.310 64.310 64.942 -0.632 RESID 217 (V): CB 29.640 29.640 31.154 -1.514 RESID 217 (V): H 7.820 7.820 8.054 -0.234 RESID 218 (V): N 117.010 117.010 114.551 2.459 RESID 218 (V): HA 3.500 3.500 3.881 -0.381 RESID 218 (V): C 175.200 175.200 176.407 -1.207 RESID 218 (V): CA 64.960 64.960 64.853 0.107 RESID 218 (V): CB 29.710 29.710 31.828 -2.118 RESID 218 (V): H 8.260 8.260 7.733 0.527 RESID 219 (A): N 120.360 120.360 118.682 1.678 RESID 219 (A): HA 3.930 3.930 4.401 -0.471 RESID 219 (A): C 178.310 178.310 177.206 1.104 RESID 219 (A): CA 53.040 53.040 50.696 2.344 RESID 219 (A): CB 16.280 16.280 18.691 -2.411 RESID 219 (A): H 7.490 7.490 7.338 0.152 RESID 220 (G): N 124.250 124.250 108.525 15.725 RESID 220 (G): HA 4.250 4.250 4.460 -0.210 RESID 220 (G): C 172.880 172.880 174.782 -1.902 RESID 220 (G): CA 44.130 44.130 43.903 0.227 RESID 220 (G): CB 29.290 29.290 29.237 0.053 RESID 220 (G): H 7.640 7.640 7.362 0.278 RESID 221 (I): N 119.940 119.940 126.287 -6.347 RESID 221 (I): HA 3.290 3.290 4.277 -0.987 RESID 221 (I): C 175.100 175.100 174.554 0.546 RESID 221 (I): CA 64.070 64.070 60.471 3.599 RESID 221 (I): CB 35.260 35.260 37.683 -2.423 RESID 221 (I): H 8.130 8.130 8.120 0.010 RESID 222 (K): HA 3.430 3.430 4.407 -0.977 RESID 222 (K): C 175.280 175.280 175.512 -0.232 RESID 222 (K): CA 59.270 59.270 56.819 2.451 RESID 222 (K): CB 30.670 30.670 31.076 -0.406 RESID 223 (E): N 116.150 116.150 119.082 -2.932 RESID 223 (E): HA 4.150 4.150 4.295 -0.145 RESID 223 (E): C 177.330 177.330 176.127 1.203 RESID 223 (E): CA 57.180 57.180 55.305 1.875 RESID 223 (E): CB 27.670 27.670 30.190 -2.520 RESID 223 (E): H 7.830 7.830 8.216 -0.386 RESID 224 (Y): N 119.760 119.760 119.773 -0.013 RESID 224 (Y): HA 4.480 4.480 4.382 0.098 RESID 224 (Y): C 175.680 175.680 174.259 1.421 RESID 224 (Y): CA 57.520 57.520 58.187 -0.667 RESID 224 (Y): CB 36.940 36.940 39.417 -2.477 RESID 224 (Y): H 8.630 8.630 7.908 0.722 RESID 225 (F): N 120.090 120.090 124.400 -4.310 RESID 225 (F): HA 3.410 3.410 4.606 -1.196 RESID 225 (F): C 173.930 173.930 175.033 -1.103 RESID 225 (F): CA 61.600 61.600 58.354 3.246 RESID 225 (F): CB 36.590 36.590 38.820 -2.230 RESID 225 (F): H 9.220 9.220 8.595 0.625 RESID 226 (N): N 115.010 115.010 123.906 -8.896 RESID 226 (N): HA 4.470 4.470 5.007 -0.537 RESID 226 (N): C 176.630 176.630 173.044 3.586 RESID 226 (N): CA 54.160 54.160 51.285 2.875 RESID 226 (N): CB 35.800 35.800 41.234 -5.434 RESID 226 (N): H 8.210 8.210 8.350 -0.140 RESID 227 (V): N 115.120 115.120 120.255 -5.135 RESID 227 (V): HA 4.300 4.300 4.418 -0.118 RESID 227 (V): C 174.960 174.960 174.380 0.580 RESID 227 (V): CA 61.320 61.320 59.446 1.874 RESID 227 (V): CB 30.670 30.670 31.880 -1.210 RESID 227 (V): H 7.430 7.430 8.355 -0.925 RESID 228 (M): HA 4.000 4.000 4.489 -0.489 RESID 228 (M): C 176.270 176.270 176.554 -0.284 RESID 228 (M): CA 54.030 54.030 55.050 -1.020 RESID 228 (M): CB 31.510 31.510 33.164 -1.654 RESID 229 (L): N 122.180 122.180 122.245 -0.065 RESID 229 (L): HA 3.150 3.150 4.012 -0.862 RESID 229 (L): C 176.070 176.070 177.470 -1.400 RESID 229 (L): CA 55.860 55.860 57.478 -1.619 RESID 229 (L): CB 36.340 36.340 41.428 -5.088 RESID 229 (L): H 7.890 7.890 8.731 -0.841 RESID 230 (G): N 118.390 118.390 106.944 11.446 RESID 230 (G): HA 4.090 4.090 4.186 -0.096 RESID 230 (G): C 173.070 173.070 174.719 -1.649 RESID 230 (G): CA 43.150 43.150 46.710 -3.560 RESID 230 (G): CB 26.780 26.780 28.657 -1.877 RESID 230 (G): H 8.350 8.350 8.233 0.117 RESID 231 (T): N 124.790 124.790 113.578 11.212 RESID 231 (T): HA 4.280 4.280 4.434 -0.154 RESID 231 (T): C 173.260 173.260 176.197 -2.937 RESID 231 (T): CA 60.030 60.030 63.625 -3.595 RESID 231 (T): CB 68.540 68.540 69.932 -1.392 RESID 231 (T): H 7.040 7.040 7.977 -0.937 RESID 232 (Q): N 114.740 114.740 115.869 -1.129 RESID 232 (Q): HA 5.090 5.090 4.394 0.696 RESID 232 (Q): C 175.790 175.790 175.436 0.354 RESID 232 (Q): CA 53.650 53.650 56.223 -2.573 RESID 232 (Q): CB 30.520 30.520 30.046 0.474 RESID 232 (Q): H 8.110 8.110 8.474 -0.364 RESID 233 (L): N 112.480 112.480 119.779 -7.299 RESID 233 (L): HA 4.460 4.460 4.355 0.105 RESID 233 (L): C 172.610 172.610 175.548 -2.938 RESID 233 (L): CA 52.460 52.460 55.355 -2.895 RESID 233 (L): CB 39.140 39.140 43.765 -4.625 RESID 233 (L): H 6.980 6.980 7.849 -0.869 RESID 234 (L): N 115.860 115.860 121.760 -5.900 RESID 234 (L): HA 4.510 4.510 4.141 0.369 RESID 234 (L): C 178.330 178.330 176.294 2.036 RESID 234 (L): CA 51.900 51.900 56.070 -4.170 RESID 234 (L): CB 40.950 40.950 41.763 -0.813 RESID 234 (L): H 7.560 7.560 8.150 -0.590 RESID 235 (Y): N 125.850 125.850 118.340 7.510 RESID 235 (Y): HA 4.790 4.790 4.353 0.437 RESID 235 (Y): C 176.260 176.260 176.071 0.189 RESID 235 (Y): CA 57.750 57.750 58.916 -1.166 RESID 235 (Y): CB 37.100 37.100 38.555 -1.455 RESID 235 (Y): H 9.750 9.750 8.183 1.567 RESID 236 (K): N 123.880 123.880 122.430 1.450 RESID 236 (K): HA 3.930 3.930 4.284 -0.354 RESID 236 (K): C 178.280 178.280 175.355 2.925 RESID 236 (K): CA 59.210 59.210 55.969 3.241 RESID 236 (K): CB 30.430 30.430 32.408 -1.978 RESID 236 (K): H 9.340 9.340 7.953 1.387 RESID 237 (F): N 117.150 117.150 124.468 -7.318 RESID 237 (F): HA 4.460 4.460 4.939 -0.479 RESID 237 (F): C 173.930 173.930 174.420 -0.490 RESID 237 (F): CA 58.510 58.510 54.616 3.894 RESID 237 (F): CB 38.370 38.370 40.821 -2.450 RESID 237 (F): H 9.120 9.120 8.437 0.683 RESID 238 (E): HA 4.160 4.160 4.434 -0.274 RESID 238 (E): C 175.650 175.650 176.704 -1.054 RESID 238 (E): CA 55.070 55.070 56.326 -1.256 RESID 238 (E): CB 31.540 31.540 30.669 0.871 RESID 239 (R): N 120.330 120.330 122.562 -2.232 RESID 239 (R): HA 4.250 4.250 4.169 0.081 RESID 239 (R): C 174.490 174.490 175.066 -0.576 RESID 239 (R): CA 60.410 60.410 55.849 4.561 RESID 239 (R): H 7.980 7.980 8.628 -0.648 RESID 240 (P): N 115.390 115.390 116.842 -1.452 RESID 240 (P): HA 4.360 4.360 4.688 -0.328 RESID 240 (P): C 176.330 176.330 176.305 0.025 RESID 240 (P): CA 64.400 64.400 63.090 1.310 RESID 240 (P): CB 62.240 62.240 64.938 -2.698 RESID 240 (P): H 8.090 8.090 8.323 -0.233 N HA C CA CB H RESID 202 (K): -5.370 -0.415 0.669 1.478 -4.062 -0.472 RESID 203 (S): -9.311 -0.496 0.082 1.629 -1.887 -0.695 RESID 204 (R): ----- -0.120 0.548 -1.715 -2.373 ----- RESID 205 (G): 16.483 -0.083 -2.488 -0.736 -2.455 -0.378 RESID 206 (N): -4.520 0.140 -3.376 -2.419 -0.270 -0.546 RESID 207 (T): -0.870 0.189 -3.822 -5.004 -0.500 -0.801 RESID 208 (D): 3.709 -0.102 -2.153 -5.294 1.109 -0.323 RESID 209 (N): ----- 0.156 -3.855 -4.112 -1.195 ----- RESID 210 (K): 3.140 0.281 -4.033 -4.835 -1.144 -0.470 RESID 211 (E): 0.836 0.025 -4.817 -3.741 -1.498 0.438 RESID 212 (Y): 0.352 0.134 -3.659 -3.523 -1.612 -0.521 RESID 213 (A): 1.226 0.204 -2.984 -3.317 -2.383 -0.310 RESID 214 (V): 2.032 -0.066 -2.764 -2.439 -1.450 -0.062 RESID 215 (N): -0.490 -0.134 -0.992 -1.658 -2.270 -0.152 RESID 216 (E): 1.707 -0.110 -0.901 -1.803 -0.814 -0.451 RESID 217 (V): 3.122 -0.362 -3.678 -0.632 -1.514 -0.234 RESID 218 (V): 2.459 -0.381 -1.207 0.107 -2.118 0.527 RESID 219 (A): 1.678 -0.471 1.104 2.344 -2.411 0.152 RESID 220 (G): 15.725 -0.210 -1.902 0.227 0.053 0.278 RESID 221 (I): -6.347 -0.987 0.546 3.599 -2.423 0.010 RESID 222 (K): ----- -0.977 -0.232 2.451 -0.406 ----- RESID 223 (E): -2.932 -0.145 1.203 1.875 -2.520 -0.386 RESID 224 (Y): -0.013 0.098 1.421 -0.667 -2.477 0.722 RESID 225 (F): -4.310 -1.196 -1.103 3.246 -2.230 0.625 RESID 226 (N): -8.896 -0.537 3.586 2.875 -5.434 -0.140 RESID 227 (V): -5.135 -0.118 0.580 1.874 -1.210 -0.925 RESID 228 (M): ----- -0.489 -0.284 -1.020 -1.654 ----- RESID 229 (L): -0.065 -0.862 -1.400 -1.619 -5.088 -0.841 RESID 230 (G): 11.446 -0.096 -1.649 -3.560 -1.877 0.117 RESID 231 (T): 11.212 -0.154 -2.937 -3.595 -1.392 -0.937 RESID 232 (Q): -1.129 0.696 0.354 -2.573 0.474 -0.364 RESID 233 (L): -7.299 0.105 -2.938 -2.895 -4.625 -0.869 RESID 234 (L): -5.900 0.369 2.036 -4.170 -0.813 -0.590 RESID 235 (Y): 7.510 0.437 0.189 -1.166 -1.455 1.567 RESID 236 (K): 1.450 -0.354 2.925 3.241 -1.978 1.387 RESID 237 (F): -7.318 -0.479 -0.490 3.894 -2.450 0.683 RESID 238 (E): ----- -0.274 -1.054 -1.256 0.871 ----- RESID 239 (R): -2.232 0.081 -0.576 4.561 ----- -0.648 RESID 240 (P): -1.452 -0.328 0.025 1.310 -2.698 -0.233 DATA CS_STAT_INFO N RMS: 5.727 ppm Count: 65 Average Difference: 0.255 +/- 5.766 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 82 Average Difference: 0.199 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 2.155 ppm Count: 79 Average Difference: 1.352 +/- 1.688 ppm DATA CS_STAT_INFO CA RMS: 2.407 ppm Count: 80 Average Difference: 1.210 +/- 2.094 ppm DATA CS_STAT_INFO CB RMS: 2.232 ppm Count: 74 Average Difference: 1.807 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 65 Average Difference: 0.116 +/- 0.589 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 123.448 -4.118 RESID 201 (R): HA 3.560 3.560 4.596 -1.036 RESID 201 (R): C 176.850 176.850 174.886 1.964 RESID 201 (R): CA 55.340 55.340 56.265 -0.925 RESID 201 (R): CB 27.020 27.020 32.537 -5.517 RESID 201 (R): H 8.370 8.370 8.294 0.076 RESID 202 (K): N 118.540 118.540 127.621 -9.081 RESID 202 (K): HA 4.010 4.010 4.140 -0.130 RESID 202 (K): C 176.090 176.090 176.615 -0.525 RESID 202 (K): CA 56.960 56.960 56.383 0.577 RESID 202 (K): CB 30.590 30.590 32.518 -1.928 RESID 202 (K): H 7.940 7.940 8.054 -0.114 RESID 203 (S): N 113.880 113.880 123.847 -9.967 RESID 203 (S): HA 4.320 4.320 4.689 -0.368 RESID 203 (S): C 172.900 172.900 173.205 -0.305 RESID 203 (S): CA 57.870 57.870 56.549 1.321 RESID 203 (S): CB 61.700 61.700 62.468 -0.768 RESID 203 (S): H 7.700 7.700 8.523 -0.823 RESID 204 (R): HA 4.240 4.240 4.294 -0.054 RESID 204 (R): C 174.810 174.810 175.039 -0.229 RESID 204 (R): CA 54.270 54.270 55.810 -1.540 RESID 204 (R): CB 28.700 28.700 30.923 -2.223 RESID 205 (G): N 125.950 125.950 108.139 17.811 RESID 205 (G): HA 4.400 4.400 4.381 0.019 RESID 205 (G): C 171.910 171.910 174.871 -2.961 RESID 205 (G): CA 43.570 43.570 45.018 -1.448 RESID 205 (G): CB 28.340 28.340 29.175 -0.835 RESID 205 (G): H 7.930 7.930 8.415 -0.485 RESID 206 (N): N 118.380 118.380 122.007 -3.627 RESID 206 (N): HA 4.760 4.760 4.741 0.019 RESID 206 (N): C 173.810 173.810 177.562 -3.752 RESID 206 (N): CA 51.430 51.430 54.218 -2.788 RESID 206 (N): CB 37.090 37.090 38.491 -1.401 RESID 206 (N): H 8.330 8.330 8.805 -0.475 RESID 207 (T): N 119.850 119.850 121.395 -1.545 RESID 207 (T): HA 4.270 4.270 4.212 0.058 RESID 207 (T): C 172.560 172.560 176.776 -4.216 RESID 207 (T): CA 60.420 60.420 65.365 -4.945 RESID 207 (T): CB 67.750 67.750 68.186 -0.436 RESID 207 (T): H 7.830 7.830 8.458 -0.628 RESID 208 (D): N 121.180 121.180 118.421 2.759 RESID 208 (D): HA 4.550 4.550 4.822 -0.272 RESID 208 (D): C 174.170 174.170 175.859 -1.689 RESID 208 (D): CA 52.670 52.670 58.573 -5.903 RESID 208 (D): CB 39.120 39.120 38.255 0.865 RESID 208 (D): H 8.350 8.350 8.787 -0.437 RESID 209 (N): HA 4.600 4.600 4.459 0.141 RESID 209 (N): C 173.670 173.670 177.437 -3.767 RESID 209 (N): CA 52.110 52.110 56.195 -4.085 RESID 209 (N): CB 36.730 36.730 37.932 -1.202 RESID 210 (K): N 120.380 120.380 117.635 2.745 RESID 210 (K): HA 4.270 4.270 3.996 0.274 RESID 210 (K): C 174.910 174.910 178.827 -3.917 RESID 210 (K): CA 54.900 54.900 60.090 -5.190 RESID 210 (K): CB 30.670 30.670 32.099 -1.429 RESID 210 (K): H 8.210 8.210 8.397 -0.187 RESID 211 (E): N 120.740 120.740 120.704 0.036 RESID 211 (E): HA 4.070 4.070 3.993 0.077 RESID 211 (E): C 174.810 174.810 179.335 -4.525 RESID 211 (E): CA 55.940 55.940 60.004 -4.064 RESID 211 (E): CB 27.700 27.700 29.559 -1.859 RESID 211 (E): H 8.380 8.380 8.567 -0.187 RESID 212 (Y): N 119.430 119.430 118.862 0.568 RESID 212 (Y): HA 4.380 4.380 4.221 0.159 RESID 212 (Y): C 174.830 174.830 178.398 -3.568 RESID 212 (Y): CA 57.420 57.420 61.010 -3.590 RESID 212 (Y): CB 36.530 36.530 38.023 -1.494 RESID 212 (Y): H 7.940 7.940 8.583 -0.643 RESID 213 (A): N 121.810 121.810 120.653 1.157 RESID 213 (A): HA 4.260 4.260 4.023 0.237 RESID 213 (A): C 176.630 176.630 179.651 -3.021 RESID 213 (A): CA 51.990 51.990 55.343 -3.353 RESID 213 (A): CB 16.450 16.450 18.831 -2.381 RESID 213 (A): H 7.920 7.920 8.143 -0.223 RESID 214 (V): N 121.430 121.430 119.147 2.283 RESID 214 (V): HA 3.470 3.470 3.565 -0.095 RESID 214 (V): C 174.980 174.980 177.710 -2.730 RESID 214 (V): CA 64.190 64.190 66.362 -2.172 RESID 214 (V): CB 29.820 29.820 31.303 -1.484 RESID 214 (V): H 8.680 8.680 8.578 0.102 RESID 215 (N): N 117.460 117.460 118.408 -0.948 RESID 215 (N): HA 4.300 4.300 4.447 -0.147 RESID 215 (N): C 176.320 176.320 176.819 -0.499 RESID 215 (N): CA 54.190 54.190 55.872 -1.682 RESID 215 (N): CB 35.360 35.360 37.816 -2.455 RESID 215 (N): H 8.190 8.190 8.460 -0.270 RESID 216 (E): N 119.430 119.430 116.968 2.462 RESID 216 (E): HA 4.000 4.000 4.227 -0.227 RESID 216 (E): C 177.240 177.240 178.882 -1.642 RESID 216 (E): CA 57.180 57.180 58.534 -1.354 RESID 216 (E): CB 28.400 28.400 29.481 -1.081 RESID 216 (E): H 7.730 7.730 8.081 -0.351 RESID 217 (V): N 120.690 120.690 119.200 1.490 RESID 217 (V): HA 3.530 3.530 3.922 -0.392 RESID 217 (V): C 174.990 174.990 178.334 -3.344 RESID 217 (V): CA 64.310 64.310 64.938 -0.628 RESID 217 (V): CB 29.640 29.640 31.178 -1.538 RESID 217 (V): H 7.820 7.820 7.898 -0.078 RESID 218 (V): N 117.010 117.010 114.951 2.059 RESID 218 (V): HA 3.500 3.500 3.898 -0.398 RESID 218 (V): C 175.200 175.200 176.513 -1.313 RESID 218 (V): CA 64.960 64.960 64.807 0.153 RESID 218 (V): CB 29.710 29.710 31.623 -1.913 RESID 218 (V): H 8.260 8.260 7.665 0.595 RESID 219 (A): N 120.360 120.360 118.206 2.154 RESID 219 (A): HA 3.930 3.930 4.348 -0.418 RESID 219 (A): C 178.310 178.310 177.647 0.663 RESID 219 (A): CA 53.040 53.040 51.297 1.743 RESID 219 (A): CB 16.280 16.280 19.047 -2.767 RESID 219 (A): H 7.490 7.490 7.340 0.150 RESID 220 (G): N 124.250 124.250 109.018 15.232 RESID 220 (G): HA 4.250 4.250 4.357 -0.107 RESID 220 (G): C 172.880 172.880 174.806 -1.926 RESID 220 (G): CA 44.130 44.130 44.196 -0.066 RESID 220 (G): CB 29.290 29.290 28.893 0.397 RESID 220 (G): H 7.640 7.640 7.512 0.128 RESID 221 (I): N 119.940 119.940 126.287 -6.347 RESID 221 (I): HA 3.290 3.290 4.324 -1.034 RESID 221 (I): C 175.100 175.100 174.367 0.733 RESID 221 (I): CA 64.070 64.070 60.139 3.931 RESID 221 (I): CB 35.260 35.260 38.258 -2.998 RESID 221 (I): H 8.130 8.130 7.990 0.140 RESID 222 (K): HA 3.430 3.430 4.406 -0.976 RESID 222 (K): C 175.280 175.280 175.384 -0.104 RESID 222 (K): CA 59.270 59.270 56.831 2.439 RESID 222 (K): CB 30.670 30.670 31.717 -1.047 RESID 223 (E): N 116.150 116.150 120.754 -4.604 RESID 223 (E): HA 4.150 4.150 4.304 -0.154 RESID 223 (E): C 177.330 177.330 175.933 1.397 RESID 223 (E): CA 57.180 57.180 55.621 1.559 RESID 223 (E): CB 27.670 27.670 30.007 -2.337 RESID 223 (E): H 7.830 7.830 8.269 -0.439 RESID 224 (Y): N 119.760 119.760 119.557 0.203 RESID 224 (Y): HA 4.480 4.480 4.346 0.134 RESID 224 (Y): C 175.680 175.680 174.082 1.598 RESID 224 (Y): CA 57.520 57.520 58.067 -0.547 RESID 224 (Y): CB 36.940 36.940 38.823 -1.883 RESID 224 (Y): H 8.630 8.630 7.991 0.639 RESID 225 (F): N 120.090 120.090 123.918 -3.828 RESID 225 (F): HA 3.410 3.410 4.392 -0.982 RESID 225 (F): C 173.930 173.930 174.837 -0.907 RESID 225 (F): CA 61.600 61.600 59.101 2.499 RESID 225 (F): CB 36.590 36.590 38.851 -2.261 RESID 225 (F): H 9.220 9.220 8.622 0.598 RESID 226 (N): N 115.010 115.010 124.245 -9.235 RESID 226 (N): HA 4.470 4.470 4.829 -0.359 RESID 226 (N): C 176.630 176.630 173.752 2.878 RESID 226 (N): CA 54.160 54.160 51.347 2.813 RESID 226 (N): CB 35.800 35.800 41.566 -5.766 RESID 226 (N): H 8.210 8.210 8.226 -0.016 RESID 227 (V): N 115.120 115.120 122.006 -6.886 RESID 227 (V): HA 4.300 4.300 4.377 -0.077 RESID 227 (V): C 174.960 174.960 173.888 1.072 RESID 227 (V): CA 61.320 61.320 59.500 1.820 RESID 227 (V): CB 30.670 30.670 32.422 -1.752 RESID 227 (V): H 7.430 7.430 8.121 -0.691 RESID 228 (M): HA 4.000 4.000 4.406 -0.406 RESID 228 (M): C 176.270 176.270 176.329 -0.059 RESID 228 (M): CA 54.030 54.030 55.573 -1.543 RESID 228 (M): CB 31.510 31.510 33.605 -2.095 RESID 229 (L): N 122.180 122.180 121.041 1.139 RESID 229 (L): HA 3.150 3.150 4.070 -0.920 RESID 229 (L): C 176.070 176.070 177.131 -1.061 RESID 229 (L): CA 55.860 55.860 57.067 -1.207 RESID 229 (L): CB 36.340 36.340 41.985 -5.645 RESID 229 (L): H 7.890 7.890 8.465 -0.575 RESID 230 (G): N 118.390 118.390 104.839 13.551 RESID 230 (G): HA 4.090 4.090 4.189 -0.099 RESID 230 (G): C 173.070 173.070 174.867 -1.797 RESID 230 (G): CA 43.150 43.150 45.870 -2.720 RESID 230 (G): CB 26.780 26.780 29.086 -2.306 RESID 230 (G): H 8.350 8.350 8.397 -0.047 RESID 231 (T): N 124.790 124.790 112.564 12.226 RESID 231 (T): HA 4.280 4.280 4.457 -0.177 RESID 231 (T): C 173.260 173.260 176.363 -3.103 RESID 231 (T): CA 60.030 60.030 63.521 -3.491 RESID 231 (T): CB 68.540 68.540 70.216 -1.676 RESID 231 (T): H 7.040 7.040 7.702 -0.662 RESID 232 (Q): N 114.740 114.740 116.579 -1.839 RESID 232 (Q): HA 5.090 5.090 4.344 0.746 RESID 232 (Q): C 175.790 175.790 175.440 0.350 RESID 232 (Q): CA 53.650 53.650 56.518 -2.868 RESID 232 (Q): CB 30.520 30.520 30.731 -0.211 RESID 232 (Q): H 8.110 8.110 7.932 0.178 RESID 233 (L): N 112.480 112.480 124.349 -11.869 RESID 233 (L): HA 4.460 4.460 3.958 0.502 RESID 233 (L): C 172.610 172.610 175.759 -3.149 RESID 233 (L): CA 52.460 52.460 55.791 -3.331 RESID 233 (L): CB 39.140 39.140 41.586 -2.446 RESID 233 (L): H 6.980 6.980 8.030 -1.050 RESID 234 (L): N 115.860 115.860 126.089 -10.229 RESID 234 (L): HA 4.510 4.510 4.467 0.043 RESID 234 (L): C 178.330 178.330 176.306 2.024 RESID 234 (L): CA 51.900 51.900 54.703 -2.803 RESID 234 (L): CB 40.950 40.950 42.240 -1.290 RESID 234 (L): H 7.560 7.560 8.032 -0.472 RESID 235 (Y): N 125.850 125.850 126.407 -0.557 RESID 235 (Y): HA 4.790 4.790 4.711 0.079 RESID 235 (Y): C 176.260 176.260 175.112 1.148 RESID 235 (Y): CA 57.750 57.750 57.094 0.656 RESID 235 (Y): CB 37.100 37.100 40.335 -3.235 RESID 235 (Y): H 9.750 9.750 8.219 1.531 RESID 236 (K): N 123.880 123.880 127.975 -4.095 RESID 236 (K): HA 3.930 3.930 4.514 -0.584 RESID 236 (K): C 178.280 178.280 176.176 2.104 RESID 236 (K): CA 59.210 59.210 55.850 3.360 RESID 236 (K): CB 30.430 30.430 32.789 -2.359 RESID 236 (K): H 9.340 9.340 8.386 0.954 RESID 237 (F): N 117.150 117.150 124.942 -7.792 RESID 237 (F): HA 4.460 4.460 4.875 -0.415 RESID 237 (F): C 173.930 173.930 173.708 0.222 RESID 237 (F): CA 58.510 58.510 55.453 3.057 RESID 237 (F): CB 38.370 38.370 39.224 -0.854 RESID 237 (F): H 9.120 9.120 8.486 0.634 RESID 238 (E): HA 4.160 4.160 4.228 -0.068 RESID 238 (E): C 175.650 175.650 176.642 -0.992 RESID 238 (E): CA 55.070 55.070 57.057 -1.987 RESID 238 (E): CB 31.540 31.540 29.585 1.955 RESID 239 (R): N 120.330 120.330 124.046 -3.716 RESID 239 (R): HA 4.250 4.250 4.111 0.139 RESID 239 (R): C 174.490 174.490 176.542 -2.052 RESID 239 (R): CA 60.410 60.410 56.203 4.207 RESID 239 (R): H 7.980 7.980 8.743 -0.763 RESID 240 (P): N 115.390 115.390 115.883 -0.493 RESID 240 (P): HA 4.360 4.360 4.688 -0.328 RESID 240 (P): C 176.330 176.330 177.436 -1.106 RESID 240 (P): CA 64.400 64.400 63.350 1.050 RESID 240 (P): CB 62.240 62.240 63.613 -1.373 RESID 240 (P): H 8.090 8.090 8.413 -0.323 N HA C CA CB H RESID 202 (K): -9.081 -0.130 -0.525 0.577 -1.928 -0.114 RESID 203 (S): -9.967 -0.368 -0.305 1.321 -0.768 -0.823 RESID 204 (R): ----- -0.054 -0.229 -1.540 -2.223 ----- RESID 205 (G): 17.811 0.019 -2.961 -1.448 -0.835 -0.485 RESID 206 (N): -3.627 0.019 -3.752 -2.788 -1.401 -0.475 RESID 207 (T): -1.545 0.058 -4.216 -4.945 -0.436 -0.628 RESID 208 (D): 2.759 -0.272 -1.689 -5.903 0.865 -0.437 RESID 209 (N): ----- 0.141 -3.767 -4.085 -1.202 ----- RESID 210 (K): 2.745 0.274 -3.917 -5.190 -1.429 -0.187 RESID 211 (E): 0.036 0.077 -4.525 -4.064 -1.859 -0.187 RESID 212 (Y): 0.568 0.159 -3.568 -3.590 -1.494 -0.643 RESID 213 (A): 1.157 0.237 -3.021 -3.353 -2.381 -0.223 RESID 214 (V): 2.283 -0.095 -2.730 -2.172 -1.484 0.102 RESID 215 (N): -0.948 -0.147 -0.499 -1.682 -2.455 -0.270 RESID 216 (E): 2.462 -0.227 -1.642 -1.354 -1.081 -0.351 RESID 217 (V): 1.490 -0.392 -3.344 -0.628 -1.538 -0.078 RESID 218 (V): 2.059 -0.398 -1.313 0.153 -1.913 0.595 RESID 219 (A): 2.154 -0.418 0.663 1.743 -2.767 0.150 RESID 220 (G): 15.232 -0.107 -1.926 -0.066 0.397 0.128 RESID 221 (I): -6.347 -1.034 0.733 3.931 -2.998 0.140 RESID 222 (K): ----- -0.976 -0.104 2.439 -1.047 ----- RESID 223 (E): -4.604 -0.154 1.397 1.559 -2.337 -0.439 RESID 224 (Y): 0.203 0.134 1.598 -0.547 -1.883 0.639 RESID 225 (F): -3.828 -0.982 -0.907 2.499 -2.261 0.598 RESID 226 (N): -9.235 -0.359 2.878 2.813 -5.766 -0.016 RESID 227 (V): -6.886 -0.077 1.072 1.820 -1.752 -0.691 RESID 228 (M): ----- -0.406 -0.059 -1.543 -2.095 ----- RESID 229 (L): 1.139 -0.920 -1.061 -1.207 -5.645 -0.575 RESID 230 (G): 13.551 -0.099 -1.797 -2.720 -2.306 -0.047 RESID 231 (T): 12.226 -0.177 -3.103 -3.491 -1.676 -0.662 RESID 232 (Q): -1.839 0.746 0.350 -2.868 -0.211 0.178 RESID 233 (L): -11.869 0.502 -3.149 -3.331 -2.446 -1.050 RESID 234 (L): -10.229 0.043 2.024 -2.803 -1.290 -0.472 RESID 235 (Y): -0.557 0.079 1.148 0.656 -3.235 1.531 RESID 236 (K): -4.095 -0.584 2.104 3.360 -2.359 0.954 RESID 237 (F): -7.792 -0.415 0.222 3.057 -0.854 0.634 RESID 238 (E): ----- -0.068 -0.992 -1.987 1.955 ----- RESID 239 (R): -3.716 0.139 -2.052 4.207 ----- -0.763 RESID 240 (P): -0.493 -0.328 -1.106 1.050 -1.373 -0.323 DATA CS_STAT_INFO N RMS: 6.380 ppm Count: 65 Average Difference: 1.252 +/- 6.304 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 82 Average Difference: 0.183 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 2.195 ppm Count: 79 Average Difference: 1.488 +/- 1.624 ppm DATA CS_STAT_INFO CA RMS: 2.403 ppm Count: 80 Average Difference: 1.332 +/- 2.013 ppm DATA CS_STAT_INFO CB RMS: 2.203 ppm Count: 74 Average Difference: 1.795 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 65 Average Difference: 0.123 +/- 0.521 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 201 (R): N 119.330 119.330 121.655 -2.325 RESID 201 (R): HA 3.560 3.560 4.701 -1.141 RESID 201 (R): C 176.850 176.850 175.336 1.514 RESID 201 (R): CA 55.340 55.340 55.133 0.207 RESID 201 (R): CB 27.020 27.020 31.437 -4.417 RESID 201 (R): H 8.370 8.370 7.886 0.484 RESID 202 (K): N 118.540 118.540 123.367 -4.827 RESID 202 (K): HA 4.010 4.010 4.413 -0.403 RESID 202 (K): C 176.090 176.090 176.051 0.039 RESID 202 (K): CA 56.960 56.960 56.042 0.918 RESID 202 (K): CB 30.590 30.590 33.564 -2.974 RESID 202 (K): H 7.940 7.940 8.397 -0.457 RESID 203 (S): N 113.880 113.880 121.251 -7.371 RESID 203 (S): HA 4.320 4.320 5.006 -0.686 RESID 203 (S): C 172.900 172.900 172.648 0.252 RESID 203 (S): CA 57.870 57.870 56.006 1.864 RESID 203 (S): CB 61.700 61.700 63.466 -1.766 RESID 203 (S): H 7.700 7.700 8.410 -0.710 RESID 204 (R): HA 4.240 4.240 4.432 -0.192 RESID 204 (R): C 174.810 174.810 174.504 0.306 RESID 204 (R): CA 54.270 54.270 55.745 -1.475 RESID 204 (R): CB 28.700 28.700 30.871 -2.171 RESID 205 (G): N 125.950 125.950 108.855 17.095 RESID 205 (G): HA 4.400 4.400 4.476 -0.076 RESID 205 (G): C 171.910 171.910 174.735 -2.825 RESID 205 (G): CA 43.570 43.570 44.528 -0.958 RESID 205 (G): CB 28.340 28.340 30.174 -1.834 RESID 205 (G): H 7.930 7.930 8.361 -0.431 RESID 206 (N): N 118.380 118.380 122.598 -4.218 RESID 206 (N): HA 4.760 4.760 4.750 0.010 RESID 206 (N): C 173.810 173.810 177.494 -3.684 RESID 206 (N): CA 51.430 51.430 54.430 -3.000 RESID 206 (N): CB 37.090 37.090 37.822 -0.732 RESID 206 (N): H 8.330 8.330 8.936 -0.606 RESID 207 (T): N 119.850 119.850 121.271 -1.421 RESID 207 (T): HA 4.270 4.270 4.088 0.182 RESID 207 (T): C 172.560 172.560 176.663 -4.103 RESID 207 (T): CA 60.420 60.420 65.494 -5.074 RESID 207 (T): CB 67.750 67.750 68.255 -0.505 RESID 207 (T): H 7.830 7.830 8.622 -0.792 RESID 208 (D): N 121.180 121.180 117.338 3.842 RESID 208 (D): HA 4.550 4.550 4.609 -0.059 RESID 208 (D): C 174.170 174.170 176.506 -2.336 RESID 208 (D): CA 52.670 52.670 58.307 -5.637 RESID 208 (D): CB 39.120 39.120 37.989 1.131 RESID 208 (D): H 8.350 8.350 8.785 -0.435 RESID 209 (N): HA 4.600 4.600 4.451 0.149 RESID 209 (N): C 173.670 173.670 177.538 -3.868 RESID 209 (N): CA 52.110 52.110 56.313 -4.204 RESID 209 (N): CB 36.730 36.730 37.981 -1.251 RESID 210 (K): N 120.380 120.380 117.129 3.251 RESID 210 (K): HA 4.270 4.270 3.996 0.274 RESID 210 (K): C 174.910 174.910 178.794 -3.884 RESID 210 (K): CA 54.900 54.900 60.364 -5.464 RESID 210 (K): CB 30.670 30.670 32.159 -1.489 RESID 210 (K): H 8.210 8.210 8.471 -0.261 RESID 211 (E): N 120.740 120.740 120.609 0.131 RESID 211 (E): HA 4.070 4.070 3.984 0.086 RESID 211 (E): C 174.810 174.810 179.345 -4.535 RESID 211 (E): CA 55.940 55.940 59.962 -4.022 RESID 211 (E): CB 27.700 27.700 29.550 -1.850 RESID 211 (E): H 8.380 8.380 8.162 0.218 RESID 212 (Y): N 119.430 119.430 118.951 0.479 RESID 212 (Y): HA 4.380 4.380 4.207 0.173 RESID 212 (Y): C 174.830 174.830 178.417 -3.587 RESID 212 (Y): CA 57.420 57.420 61.038 -3.618 RESID 212 (Y): CB 36.530 36.530 38.056 -1.526 RESID 212 (Y): H 7.940 7.940 8.754 -0.814 RESID 213 (A): N 121.810 121.810 120.323 1.487 RESID 213 (A): HA 4.260 4.260 4.002 0.258 RESID 213 (A): C 176.630 176.630 179.677 -3.047 RESID 213 (A): CA 51.990 51.990 55.302 -3.312 RESID 213 (A): CB 16.450 16.450 18.799 -2.349 RESID 213 (A): H 7.920 7.920 8.029 -0.109 RESID 214 (V): N 121.430 121.430 119.397 2.033 RESID 214 (V): HA 3.470 3.470 3.540 -0.070 RESID 214 (V): C 174.980 174.980 177.731 -2.751 RESID 214 (V): CA 64.190 64.190 66.715 -2.525 RESID 214 (V): CB 29.820 29.820 31.377 -1.557 RESID 214 (V): H 8.680 8.680 8.637 0.043 RESID 215 (N): N 117.460 117.460 117.650 -0.190 RESID 215 (N): HA 4.300 4.300 4.396 -0.096 RESID 215 (N): C 176.320 176.320 177.030 -0.710 RESID 215 (N): CA 54.190 54.190 55.689 -1.499 RESID 215 (N): CB 35.360 35.360 37.690 -2.330 RESID 215 (N): H 8.190 8.190 8.517 -0.327 RESID 216 (E): N 119.430 119.430 117.469 1.961 RESID 216 (E): HA 4.000 4.000 4.189 -0.189 RESID 216 (E): C 177.240 177.240 178.193 -0.953 RESID 216 (E): CA 57.180 57.180 58.833 -1.653 RESID 216 (E): CB 28.400 28.400 29.209 -0.809 RESID 216 (E): H 7.730 7.730 8.050 -0.320 RESID 217 (V): N 120.690 120.690 118.633 2.057 RESID 217 (V): HA 3.530 3.530 3.967 -0.437 RESID 217 (V): C 174.990 174.990 178.661 -3.671 RESID 217 (V): CA 64.310 64.310 64.972 -0.662 RESID 217 (V): CB 29.640 29.640 31.211 -1.571 RESID 217 (V): H 7.820 7.820 7.816 0.004 RESID 218 (V): N 117.010 117.010 115.948 1.062 RESID 218 (V): HA 3.500 3.500 3.829 -0.329 RESID 218 (V): C 175.200 175.200 176.631 -1.431 RESID 218 (V): CA 64.960 64.960 64.557 0.403 RESID 218 (V): CB 29.710 29.710 31.034 -1.324 RESID 218 (V): H 8.260 8.260 8.088 0.172 RESID 219 (A): N 120.360 120.360 117.527 2.833 RESID 219 (A): HA 3.930 3.930 4.277 -0.347 RESID 219 (A): C 178.310 178.310 177.921 0.389 RESID 219 (A): CA 53.040 53.040 51.718 1.322 RESID 219 (A): CB 16.280 16.280 18.648 -2.368 RESID 219 (A): H 7.490 7.490 7.312 0.178 RESID 220 (G): N 124.250 124.250 109.017 15.233 RESID 220 (G): HA 4.250 4.250 4.442 -0.192 RESID 220 (G): C 172.880 172.880 174.686 -1.806 RESID 220 (G): CA 44.130 44.130 43.661 0.469 RESID 220 (G): CB 29.290 29.290 28.751 0.539 RESID 220 (G): H 7.640 7.640 7.685 -0.045 RESID 221 (I): N 119.940 119.940 125.606 -5.666 RESID 221 (I): HA 3.290 3.290 4.235 -0.945 RESID 221 (I): C 175.100 175.100 174.496 0.604 RESID 221 (I): CA 64.070 64.070 60.783 3.287 RESID 221 (I): CB 35.260 35.260 38.278 -3.018 RESID 221 (I): H 8.130 8.130 7.799 0.331 RESID 222 (K): HA 3.430 3.430 4.275 -0.845 RESID 222 (K): C 175.280 175.280 175.099 0.181 RESID 222 (K): CA 59.270 59.270 57.092 2.178 RESID 222 (K): CB 30.670 30.670 31.528 -0.858 RESID 223 (E): N 116.150 116.150 120.756 -4.606 RESID 223 (E): HA 4.150 4.150 4.547 -0.397 RESID 223 (E): C 177.330 177.330 175.527 1.803 RESID 223 (E): CA 57.180 57.180 54.436 2.744 RESID 223 (E): CB 27.670 27.670 31.325 -3.655 RESID 223 (E): H 7.830 7.830 8.117 -0.287 RESID 224 (Y): N 119.760 119.760 121.951 -2.191 RESID 224 (Y): HA 4.480 4.480 4.557 -0.077 RESID 224 (Y): C 175.680 175.680 175.582 0.098 RESID 224 (Y): CA 57.520 57.520 58.031 -0.511 RESID 224 (Y): CB 36.940 36.940 39.395 -2.455 RESID 224 (Y): H 8.630 8.630 8.485 0.145 RESID 225 (F): N 120.090 120.090 125.857 -5.767 RESID 225 (F): HA 3.410 3.410 4.338 -0.928 RESID 225 (F): C 173.930 173.930 174.840 -0.910 RESID 225 (F): CA 61.600 61.600 58.669 2.930 RESID 225 (F): CB 36.590 36.590 38.895 -2.305 RESID 225 (F): H 9.220 9.220 8.673 0.547 RESID 226 (N): N 115.010 115.010 125.963 -10.953 RESID 226 (N): HA 4.470 4.470 4.711 -0.241 RESID 226 (N): C 176.630 176.630 173.208 3.422 RESID 226 (N): CA 54.160 54.160 51.338 2.822 RESID 226 (N): CB 35.800 35.800 39.596 -3.796 RESID 226 (N): H 8.210 8.210 8.121 0.089 RESID 227 (V): N 115.120 115.120 117.373 -2.253 RESID 227 (V): HA 4.300 4.300 4.483 -0.183 RESID 227 (V): C 174.960 174.960 173.923 1.037 RESID 227 (V): CA 61.320 61.320 58.444 2.876 RESID 227 (V): CB 30.670 30.670 32.023 -1.353 RESID 227 (V): H 7.430 7.430 7.790 -0.360 RESID 228 (M): HA 4.000 4.000 4.583 -0.584 RESID 228 (M): C 176.270 176.270 175.944 0.326 RESID 228 (M): CA 54.030 54.030 54.871 -0.841 RESID 228 (M): CB 31.510 31.510 33.627 -2.118 RESID 229 (L): N 122.180 122.180 122.979 -0.799 RESID 229 (L): HA 3.150 3.150 4.044 -0.894 RESID 229 (L): C 176.070 176.070 177.906 -1.836 RESID 229 (L): CA 55.860 55.860 56.810 -0.950 RESID 229 (L): CB 36.340 36.340 41.894 -5.554 RESID 229 (L): H 7.890 7.890 8.562 -0.672 RESID 230 (G): N 118.390 118.390 106.947 11.443 RESID 230 (G): HA 4.090 4.090 4.112 -0.022 RESID 230 (G): C 173.070 173.070 175.436 -2.366 RESID 230 (G): CA 43.150 43.150 47.175 -4.025 RESID 230 (G): CB 26.780 26.780 29.365 -2.585 RESID 230 (G): H 8.350 8.350 8.528 -0.178 RESID 231 (T): N 124.790 124.790 112.111 12.679 RESID 231 (T): HA 4.280 4.280 4.458 -0.178 RESID 231 (T): C 173.260 173.260 176.138 -2.878 RESID 231 (T): CA 60.030 60.030 63.260 -3.230 RESID 231 (T): CB 68.540 68.540 70.217 -1.677 RESID 231 (T): H 7.040 7.040 7.910 -0.870 RESID 232 (Q): N 114.740 114.740 117.762 -3.022 RESID 232 (Q): HA 5.090 5.090 4.364 0.726 RESID 232 (Q): C 175.790 175.790 175.842 -0.052 RESID 232 (Q): CA 53.650 53.650 55.799 -2.149 RESID 232 (Q): CB 30.520 30.520 30.022 0.498 RESID 232 (Q): H 8.110 8.110 8.529 -0.419 RESID 233 (L): N 112.480 112.480 121.848 -9.368 RESID 233 (L): HA 4.460 4.460 4.433 0.027 RESID 233 (L): C 172.610 172.610 175.974 -3.364 RESID 233 (L): CA 52.460 52.460 54.791 -2.331 RESID 233 (L): CB 39.140 39.140 43.881 -4.741 RESID 233 (L): H 6.980 6.980 8.224 -1.244 RESID 234 (L): N 115.860 115.860 125.926 -10.066 RESID 234 (L): HA 4.510 4.510 4.202 0.308 RESID 234 (L): C 178.330 178.330 176.541 1.789 RESID 234 (L): CA 51.900 51.900 56.493 -4.593 RESID 234 (L): CB 40.950 40.950 42.297 -1.347 RESID 234 (L): H 7.560 7.560 7.586 -0.026 RESID 235 (Y): N 125.850 125.850 124.310 1.540 RESID 235 (Y): HA 4.790 4.790 4.670 0.120 RESID 235 (Y): C 176.260 176.260 174.943 1.317 RESID 235 (Y): CA 57.750 57.750 57.203 0.547 RESID 235 (Y): CB 37.100 37.100 39.787 -2.687 RESID 235 (Y): H 9.750 9.750 8.000 1.750 RESID 236 (K): N 123.880 123.880 123.441 0.439 RESID 236 (K): HA 3.930 3.930 4.420 -0.490 RESID 236 (K): C 178.280 178.280 175.529 2.751 RESID 236 (K): CA 59.210 59.210 55.746 3.464 RESID 236 (K): CB 30.430 30.430 33.013 -2.583 RESID 236 (K): H 9.340 9.340 8.007 1.333 RESID 237 (F): N 117.150 117.150 121.378 -4.228 RESID 237 (F): HA 4.460 4.460 4.770 -0.310 RESID 237 (F): C 173.930 173.930 174.135 -0.205 RESID 237 (F): CA 58.510 58.510 57.643 0.867 RESID 237 (F): CB 38.370 38.370 38.350 0.020 RESID 237 (F): H 9.120 9.120 8.684 0.436 RESID 238 (E): HA 4.160 4.160 4.672 -0.512 RESID 238 (E): C 175.650 175.650 175.983 -0.333 RESID 238 (E): CA 55.070 55.070 55.256 -0.186 RESID 238 (E): CB 31.540 31.540 31.047 0.493 RESID 239 (R): N 120.330 120.330 119.151 1.179 RESID 239 (R): HA 4.250 4.250 4.511 -0.261 RESID 239 (R): C 174.490 174.490 176.039 -1.549 RESID 239 (R): CA 60.410 60.410 55.712 4.699 RESID 239 (R): H 7.980 7.980 8.342 -0.362 RESID 240 (P): N 115.390 115.390 118.255 -2.865 RESID 240 (P): HA 4.360 4.360 4.367 -0.007 RESID 240 (P): C 176.330 176.330 178.043 -1.713 RESID 240 (P): CA 64.400 64.400 63.853 0.547 RESID 240 (P): CB 62.240 62.240 63.646 -1.406 RESID 240 (P): H 8.090 8.090 8.781 -0.691 N HA C CA CB H RESID 202 (K): -4.827 -0.403 0.039 0.918 -2.974 -0.457 RESID 203 (S): -7.371 -0.686 0.252 1.864 -1.766 -0.710 RESID 204 (R): ----- -0.192 0.306 -1.475 -2.171 ----- RESID 205 (G): 17.095 -0.076 -2.825 -0.958 -1.834 -0.431 RESID 206 (N): -4.218 0.010 -3.684 -3.000 -0.732 -0.606 RESID 207 (T): -1.421 0.182 -4.103 -5.074 -0.505 -0.792 RESID 208 (D): 3.842 -0.059 -2.336 -5.637 1.131 -0.435 RESID 209 (N): ----- 0.149 -3.868 -4.204 -1.251 ----- RESID 210 (K): 3.251 0.274 -3.884 -5.464 -1.489 -0.261 RESID 211 (E): 0.131 0.086 -4.535 -4.022 -1.850 0.218 RESID 212 (Y): 0.479 0.173 -3.587 -3.618 -1.526 -0.814 RESID 213 (A): 1.487 0.258 -3.047 -3.312 -2.349 -0.109 RESID 214 (V): 2.033 -0.070 -2.751 -2.525 -1.557 0.043 RESID 215 (N): -0.190 -0.096 -0.710 -1.499 -2.330 -0.327 RESID 216 (E): 1.961 -0.189 -0.953 -1.653 -0.809 -0.320 RESID 217 (V): 2.057 -0.437 -3.671 -0.662 -1.571 0.004 RESID 218 (V): 1.062 -0.329 -1.431 0.403 -1.324 0.172 RESID 219 (A): 2.833 -0.347 0.389 1.322 -2.368 0.178 RESID 220 (G): 15.233 -0.192 -1.806 0.469 0.539 -0.045 RESID 221 (I): -5.666 -0.945 0.604 3.287 -3.018 0.331 RESID 222 (K): ----- -0.845 0.181 2.178 -0.858 ----- RESID 223 (E): -4.606 -0.397 1.803 2.744 -3.655 -0.287 RESID 224 (Y): -2.191 -0.077 0.098 -0.511 -2.455 0.145 RESID 225 (F): -5.767 -0.928 -0.910 2.930 -2.305 0.547 RESID 226 (N): -10.953 -0.241 3.422 2.822 -3.796 0.089 RESID 227 (V): -2.253 -0.183 1.037 2.876 -1.353 -0.360 RESID 228 (M): ----- -0.584 0.326 -0.841 -2.118 ----- RESID 229 (L): -0.799 -0.894 -1.836 -0.950 -5.554 -0.672 RESID 230 (G): 11.443 -0.022 -2.366 -4.025 -2.585 -0.178 RESID 231 (T): 12.679 -0.178 -2.878 -3.230 -1.677 -0.870 RESID 232 (Q): -3.022 0.726 -0.052 -2.149 0.498 -0.419 RESID 233 (L): -9.368 0.027 -3.364 -2.331 -4.741 -1.244 RESID 234 (L): -10.066 0.308 1.789 -4.593 -1.347 -0.026 RESID 235 (Y): 1.540 0.120 1.317 0.547 -2.687 1.750 RESID 236 (K): 0.439 -0.490 2.751 3.464 -2.583 1.333 RESID 237 (F): -4.228 -0.310 -0.205 0.867 0.020 0.436 RESID 238 (E): ----- -0.512 -0.333 -0.186 0.493 ----- RESID 239 (R): 1.179 -0.261 -1.549 4.699 ----- -0.362 RESID 240 (P): -2.865 -0.007 -1.713 0.547 -1.406 -0.691 DATA CS_STAT_INFO N RMS: 5.907 ppm Count: 65 Average Difference: 0.627 +/- 5.919 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 82 Average Difference: 0.212 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.213 ppm Count: 79 Average Difference: 1.492 +/- 1.645 ppm DATA CS_STAT_INFO CA RMS: 2.412 ppm Count: 80 Average Difference: 1.250 +/- 2.076 ppm DATA CS_STAT_INFO CB RMS: 2.191 ppm Count: 74 Average Difference: 1.814 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 65 Average Difference: 0.129 +/- 0.577 ppm